============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 6 1.000 16.353 44.276 53.606 -99.200 -91.000 TRP 15 1.040 12.986 53.192 50.692 -99.200 -91.000 TRP6 15 1.020 14.103 54.176 48.828 -99.200 -91.000 PHE 16 1.000 11.838 51.372 54.675 -99.200 -91.000 TRP 20 1.040 11.044 43.239 53.567 -99.200 -91.000 TRP6 20 1.020 8.930 43.462 54.544 -99.200 -91.000 PHE 22 1.000 14.675 44.924 42.708 -99.200 -91.000 PHE 32 1.000 20.705 35.717 50.661 -99.200 -91.000 PHE 60 1.000 19.865 41.846 62.711 -99.200 -91.000 TYR 80 0.840 20.243 36.070 70.265 -99.200 -91.000 PHE 91 1.000 22.321 50.075 63.600 -99.200 -91.000 TYR 121 0.840 14.666 79.851 42.194 -99.200 -91.000 TRP 129 1.040 3.674 80.129 41.589 -99.200 -91.000 TRP6 129 1.020 4.237 78.576 43.325 -99.200 -91.000 PHE 163 1.000 11.488 81.205 48.320 -99.200 -91.000 TYR 169 0.840 7.534 81.649 56.737 -99.200 -91.000 PHE 182 1.000 -4.349 67.231 57.287 -99.200 -91.000 HIS 192 0.900 3.731 82.192 57.912 -99.200 -91.000 HIS 197 0.900 1.475 82.345 44.144 -99.200 -91.000 TRP 198 1.040 1.886 77.952 51.406 -99.200 -91.000 TRP6 198 1.020 3.262 78.468 53.254 -99.200 -91.000 PHE 220 1.000 -2.763 78.274 50.009 -99.200 -91.000 PHE 247 1.000 4.056 63.874 45.283 -99.200 -91.000 TYR 248 0.840 6.133 69.408 38.404 -99.200 -91.000 HIS 258 0.900 19.165 52.604 49.446 -99.200 -91.000 TYR 260 0.840 21.043 41.527 43.797 -99.200 -91.000 TYR 267 0.840 25.878 34.109 50.228 -99.200 -91.000 TRP 269 1.040 30.972 40.492 57.519 -99.200 -91.000 TRP6 269 1.020 29.781 42.153 58.684 -99.200 -91.000 PHE 279 1.000 28.415 56.730 53.690 -99.200 -91.000 PHE 293 1.000 2.880 57.635 36.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5abpA1 LEU 3 H 0.11 0.12 0.13 -0.55 8.37 8.18 5abpA1 LEU 3 HA 0.06 0.01 0.47 -0.75 4.35 4.14 5abpA1 LEU 3 HB2 0.14 0.01 0.18 -0.04 1.64 1.93 5abpA1 LEU 3 HB3 0.26 0.05 0.16 -0.04 1.64 2.07 5abpA1 LEU 3 HG 0.06 -0.03 -0.16 -0.04 1.64 1.46 5abpA1 LEU 3 HD13 0.00 -0.02 0.10 -0.04 0.93 0.98 5abpA1 LEU 3 HD23 0.08 -0.00 -0.02 -0.04 0.89 0.90 5abpA1 LYS 4 H 0.05 0.21 0.23 -0.55 8.42 8.35 5abpA1 LYS 4 HA 0.11 0.21 0.96 -0.75 4.32 4.85 5abpA1 LYS 4 HB2 0.03 0.04 -0.01 -0.04 1.87 1.89 5abpA1 LYS 4 HB3 0.04 -0.08 -0.04 -0.04 1.79 1.66 5abpA1 LYS 4 HG2 0.05 -0.03 -0.03 -0.04 1.46 1.41 5abpA1 LYS 4 HG3 0.04 0.21 -0.17 -0.04 1.46 1.50 5abpA1 LYS 4 HD2 0.01 0.15 -0.04 -0.04 1.69 1.77 5abpA1 LYS 4 HD3 0.01 -0.14 -0.05 -0.04 1.68 1.46 5abpA1 LYS 4 HE2 0.00 -0.08 0.02 -0.04 2.99 2.89 5abpA1 LYS 4 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 5abpA1 LEU 5 H 0.15 0.79 0.37 -0.55 8.37 9.14 5abpA1 LEU 5 HA 0.04 0.18 0.88 -0.75 4.35 4.71 5abpA1 LEU 5 HB2 -0.03 -0.01 0.02 -0.04 1.64 1.58 5abpA1 LEU 5 HB3 -0.02 -0.01 -0.00 -0.04 1.64 1.56 5abpA1 LEU 5 HG -0.18 -0.02 -0.35 -0.04 1.64 1.05 5abpA1 LEU 5 HD13 -0.75 -0.01 -0.16 -0.04 0.93 -0.02 5abpA1 LEU 5 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.72 5abpA1 GLY 6 H 0.18 0.62 0.41 -0.55 8.43 9.09 5abpA1 GLY 6 HA2 0.14 0.21 0.82 -0.51 4.01 4.66 5abpA1 GLY 6 HA3 0.17 0.02 0.35 -0.51 4.01 4.05 5abpA1 PHE 7 H 0.30 0.63 0.23 -0.55 8.34 8.94 5abpA1 PHE 7 HA 0.28 0.14 0.83 -0.75 4.62 5.12 5abpA1 PHE 7 HB2 0.26 0.05 -0.20 -0.04 3.15 3.22 5abpA1 PHE 7 HB3 0.49 -0.08 0.05 -0.04 3.06 3.48 5abpA1 PHE 7 HD2 0.32 0.01 -0.26 -0.04 7.28 7.31 5abpA1 PHE 7 HE2 0.19 -0.01 -0.11 -0.04 7.38 7.42 5abpA1 PHE 7 HZ 0.19 -0.06 -0.17 -0.04 7.32 7.24 5abpA1 LEU 8 H 0.18 0.76 0.26 -0.55 8.37 9.02 5abpA1 LEU 8 HA 0.32 0.39 0.73 -0.75 4.35 5.04 5abpA1 LEU 8 HB2 0.16 0.11 0.17 -0.04 1.64 2.04 5abpA1 LEU 8 HB3 0.09 -0.08 -0.13 -0.04 1.64 1.48 5abpA1 LEU 8 HG 0.05 0.01 -0.14 -0.04 1.64 1.52 5abpA1 LEU 8 HD13 0.08 -0.00 -0.26 -0.04 0.93 0.71 5abpA1 LEU 8 HD23 -0.25 0.00 -0.15 -0.04 0.89 0.45 5abpA1 VAL 9 H 0.17 0.51 0.35 -0.55 8.24 8.72 5abpA1 VAL 9 HA -0.13 0.15 1.03 -0.75 4.13 4.42 5abpA1 VAL 9 HB -0.87 -0.14 -0.04 -0.04 2.12 1.03 5abpA1 VAL 9 HG13 0.11 0.04 -0.31 -0.04 0.97 0.77 5abpA1 VAL 9 HG23 -0.63 0.02 -0.15 -0.04 0.95 0.14 5abpA1 LYS 10 H -0.42 0.24 0.16 -0.55 8.42 7.85 5abpA1 LYS 10 HA -0.11 0.22 0.26 -0.75 4.32 3.94 5abpA1 LYS 10 HB2 -0.08 -0.00 0.03 -0.04 1.87 1.78 5abpA1 LYS 10 HB3 -0.09 0.13 -0.22 -0.04 1.79 1.58 5abpA1 LYS 10 HG2 -0.54 -0.06 0.07 -0.04 1.46 0.88 5abpA1 LYS 10 HG3 -0.29 -0.07 -0.09 -0.04 1.46 0.97 5abpA1 LYS 10 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 5abpA1 LYS 10 HD3 0.02 0.21 -0.14 -0.04 1.68 1.73 5abpA1 LYS 10 HE2 0.35 -0.04 -0.02 -0.04 2.99 3.24 5abpA1 LYS 10 HE3 0.16 -0.05 -0.01 -0.04 2.99 3.04 5abpA1 GLN 11 H -0.71 0.06 -0.20 -0.55 8.47 7.07 5abpA1 GLN 11 HA -0.07 0.30 0.96 -0.75 4.36 4.80 5abpA1 GLN 11 HB2 0.12 -0.04 0.11 -0.04 2.15 2.29 5abpA1 GLN 11 HB3 0.12 -0.12 0.11 -0.04 2.02 2.08 5abpA1 GLN 11 HG2 0.01 0.05 0.04 -0.04 2.40 2.47 5abpA1 GLN 11 HG3 -0.04 0.11 -0.46 -0.04 2.39 1.96 5abpA1 GLN 11 HE21 0.05 0.22 0.07 -0.04 6.97 7.27 5abpA1 GLN 11 HE22 0.05 -0.03 0.01 -0.04 7.69 7.68 5abpA1 PRO 12 HA -0.26 0.06 0.23 -0.51 4.44 3.97 5abpA1 PRO 12 HB2 0.14 0.09 0.00 -0.04 2.28 2.47 5abpA1 PRO 12 HB3 -0.10 0.06 0.01 -0.04 2.02 1.95 5abpA1 PRO 12 HG2 0.05 0.03 -0.00 -0.04 2.03 2.06 5abpA1 PRO 12 HG3 0.10 0.08 0.03 -0.04 2.03 2.19 5abpA1 PRO 12 HD2 -0.03 0.19 0.04 -0.04 3.68 3.84 5abpA1 PRO 12 HD3 -0.08 0.21 -0.13 -0.04 3.65 3.61 5abpA1 GLU 13 H 0.04 0.04 -0.45 -0.55 8.60 7.68 5abpA1 GLU 13 HA 0.06 0.21 0.47 -0.75 4.29 4.28 5abpA1 GLU 13 HB2 0.04 0.02 0.05 -0.04 2.09 2.16 5abpA1 GLU 13 HB3 0.04 0.05 0.03 -0.04 1.99 2.07 5abpA1 GLU 13 HG2 0.05 -0.04 -0.29 -0.04 2.34 2.02 5abpA1 GLU 13 HG3 0.03 0.02 -0.05 -0.04 2.34 2.30 5abpA1 GLU 14 H 0.16 0.42 -0.19 -0.55 8.60 8.44 5abpA1 GLU 14 HA 0.08 0.26 1.04 -0.75 4.29 4.93 5abpA1 GLU 14 HB2 0.35 0.04 0.19 -0.04 2.09 2.63 5abpA1 GLU 14 HB3 0.16 -0.22 0.03 -0.04 1.99 1.93 5abpA1 GLU 14 HG2 0.09 0.01 0.10 -0.04 2.34 2.50 5abpA1 GLU 14 HG3 0.17 0.04 0.07 -0.04 2.34 2.58 5abpA1 PRO 15 HA 0.04 0.14 0.38 -0.51 4.44 4.49 5abpA1 PRO 15 HB2 0.06 -0.17 -0.31 -0.04 2.28 1.82 5abpA1 PRO 15 HB3 0.04 0.15 -0.04 -0.04 2.02 2.12 5abpA1 PRO 15 HG2 0.03 0.07 0.10 -0.04 2.03 2.19 5abpA1 PRO 15 HG3 0.04 0.14 0.04 -0.04 2.03 2.20 5abpA1 PRO 15 HD2 0.06 -0.07 0.24 -0.04 3.68 3.86 5abpA1 PRO 15 HD3 0.05 0.40 0.31 -0.04 3.65 4.37 5abpA1 TRP 16 H 0.18 0.04 -0.31 -0.55 7.97 7.33 5abpA1 TRP 16 HA -0.18 0.06 0.37 -0.75 4.62 4.11 5abpA1 TRP 16 HB2 -0.23 -0.08 0.11 -0.04 3.23 3.00 5abpA1 TRP 16 HB3 -0.43 -0.02 0.08 -0.04 3.23 2.82 5abpA1 TRP 16 HD1 -2.44 0.02 -0.17 -0.04 7.22 4.59 5abpA1 TRP 16 HE1 -0.33 0.03 -0.06 -0.04 10.20 9.80 5abpA1 TRP 16 HE3 -0.17 -0.05 0.14 -0.04 7.59 7.47 5abpA1 TRP 16 HZ2 -0.64 0.02 -0.05 -0.04 7.44 6.73 5abpA1 TRP 16 HZ3 -0.17 0.10 0.06 -0.04 7.13 7.08 5abpA1 TRP 16 HH2 -0.45 -0.09 -0.10 -0.04 7.19 6.51 5abpA1 PHE 17 H 0.09 0.28 -0.21 -0.55 8.34 7.95 5abpA1 PHE 17 HA -0.19 0.01 0.26 -0.75 4.62 3.94 5abpA1 PHE 17 HB2 -0.13 0.24 0.05 -0.04 3.15 3.27 5abpA1 PHE 17 HB3 -0.44 0.02 -0.14 -0.04 3.06 2.46 5abpA1 PHE 17 HD2 0.08 0.15 0.03 -0.04 7.28 7.50 5abpA1 PHE 17 HE2 0.19 0.04 -0.01 -0.04 7.38 7.56 5abpA1 PHE 17 HZ 0.14 0.04 -0.01 -0.04 7.32 7.45 5abpA1 GLN 18 H -0.00 0.45 -0.07 -0.55 8.47 8.31 5abpA1 GLN 18 HA 0.16 0.05 0.46 -0.75 4.36 4.27 5abpA1 GLN 18 HB2 0.04 0.03 0.12 -0.04 2.15 2.30 5abpA1 GLN 18 HB3 0.10 0.01 -0.02 -0.04 2.02 2.07 5abpA1 GLN 18 HG2 0.19 -0.01 0.04 -0.04 2.40 2.59 5abpA1 GLN 18 HG3 0.04 0.05 0.01 -0.04 2.39 2.45 5abpA1 GLN 18 HE21 0.07 -0.05 -0.08 -0.04 6.97 6.87 5abpA1 GLN 18 HE22 0.08 0.55 0.12 -0.04 7.69 8.41 5abpA1 THR 19 H -0.11 0.53 -0.33 -0.55 8.28 7.82 5abpA1 THR 19 HA 0.06 0.06 0.34 -0.75 4.39 4.10 5abpA1 THR 19 HB -0.38 0.01 0.00 -0.04 4.32 3.91 5abpA1 THR 19 HG23 -0.08 -0.01 -0.14 -0.04 1.22 0.95 5abpA1 GLU 20 H -0.31 0.37 -0.06 -0.55 8.60 8.05 5abpA1 GLU 20 HA -0.11 0.07 0.51 -0.75 4.29 4.00 5abpA1 GLU 20 HB2 -0.11 0.10 0.15 -0.04 2.09 2.19 5abpA1 GLU 20 HB3 -0.05 0.01 -0.04 -0.04 1.99 1.87 5abpA1 GLU 20 HG2 -0.15 0.00 0.06 -0.04 2.34 2.22 5abpA1 GLU 20 HG3 -0.69 0.08 0.06 -0.04 2.34 1.74 5abpA1 TRP 21 H -0.00 0.54 -0.21 -0.55 7.97 7.75 5abpA1 TRP 21 HA -0.42 -0.00 0.29 -0.75 4.62 3.74 5abpA1 TRP 21 HB2 -0.05 0.13 0.19 -0.04 3.23 3.46 5abpA1 TRP 21 HB3 -0.07 -0.00 -0.04 -0.04 3.23 3.08 5abpA1 TRP 21 HD1 -0.42 -0.04 -0.09 -0.04 7.22 6.63 5abpA1 TRP 21 HE1 0.29 0.40 -0.01 -0.04 10.20 10.84 5abpA1 TRP 21 HE3 0.02 0.04 -0.01 -0.04 7.59 7.60 5abpA1 TRP 21 HZ2 0.09 0.09 -0.35 -0.04 7.44 7.23 5abpA1 TRP 21 HZ3 0.05 0.01 -0.04 -0.04 7.13 7.10 5abpA1 TRP 21 HH2 0.05 -0.05 -0.17 -0.04 7.19 6.97 5abpA1 LYS 22 H 0.14 0.49 -0.08 -0.55 8.42 8.42 5abpA1 LYS 22 HA -0.03 0.04 0.37 -0.75 4.32 3.95 5abpA1 LYS 22 HB2 0.10 0.06 0.15 -0.04 1.87 2.14 5abpA1 LYS 22 HB3 -0.23 0.00 -0.33 -0.04 1.79 1.19 5abpA1 LYS 22 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 5abpA1 LYS 22 HG3 -0.11 0.00 -0.01 -0.04 1.46 1.30 5abpA1 LYS 22 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 5abpA1 LYS 22 HD3 0.08 0.16 0.04 -0.04 1.68 1.92 5abpA1 LYS 22 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 5abpA1 LYS 22 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 5abpA1 PHE 23 H 0.26 0.53 -0.20 -0.55 8.34 8.38 5abpA1 PHE 23 HA 0.06 0.08 0.76 -0.75 4.62 4.76 5abpA1 PHE 23 HB2 -0.01 0.08 0.21 -0.04 3.15 3.39 5abpA1 PHE 23 HB3 0.15 -0.05 0.10 -0.04 3.06 3.22 5abpA1 PHE 23 HD2 0.02 0.12 0.04 -0.04 7.28 7.42 5abpA1 PHE 23 HE2 -0.05 0.01 -0.03 -0.04 7.38 7.28 5abpA1 PHE 23 HZ -0.03 0.13 -0.04 -0.04 7.32 7.34 5abpA1 ALA 24 H 0.02 0.54 -0.12 -0.55 8.40 8.30 5abpA1 ALA 24 HA 0.10 0.10 0.43 -0.75 4.34 4.22 5abpA1 ALA 24 HB3 -0.08 0.02 0.03 -0.04 1.41 1.34 5abpA1 ASP 25 H -0.05 0.53 -0.13 -0.55 8.40 8.20 5abpA1 ASP 25 HA -0.11 0.03 0.47 -0.75 4.63 4.27 5abpA1 ASP 25 HB2 -0.11 0.16 0.20 -0.04 2.71 2.92 5abpA1 ASP 25 HB3 -0.12 -0.03 -0.02 -0.04 2.70 2.49 5abpA1 LYS 26 H -0.12 0.32 -0.32 -0.55 8.42 7.76 5abpA1 LYS 26 HA -0.11 0.03 0.36 -0.75 4.32 3.85 5abpA1 LYS 26 HB2 0.10 0.10 0.15 -0.04 1.87 2.17 5abpA1 LYS 26 HB3 0.11 -0.04 -0.02 -0.04 1.79 1.80 5abpA1 LYS 26 HG2 -0.17 -0.02 0.06 -0.04 1.46 1.29 5abpA1 LYS 26 HG3 -0.34 0.18 0.14 -0.04 1.46 1.39 5abpA1 LYS 26 HD2 -0.55 -0.04 0.04 -0.04 1.69 1.10 5abpA1 LYS 26 HD3 -0.14 -0.01 0.02 -0.04 1.68 1.50 5abpA1 LYS 26 HE2 -0.36 0.01 0.01 -0.04 2.99 2.60 5abpA1 LYS 26 HE3 -1.08 -0.02 -0.03 -0.04 2.99 1.82 5abpA1 ALA 27 H -0.18 0.47 -0.19 -0.55 8.40 7.96 5abpA1 ALA 27 HA -0.50 0.00 0.52 -0.75 4.34 3.61 5abpA1 ALA 27 HB3 -0.51 0.01 0.10 -0.04 1.41 0.97 5abpA1 GLY 28 H -0.41 0.49 -0.23 -0.55 8.43 7.73 5abpA1 GLY 28 HA2 -2.61 -0.05 0.36 -0.51 4.01 1.21 5abpA1 GLY 28 HA3 -0.89 0.13 0.21 -0.51 4.01 2.96 5abpA1 LYS 29 H -0.29 0.54 -0.07 -0.55 8.42 8.05 5abpA1 LYS 29 HA -0.19 0.04 0.52 -0.75 4.32 3.95 5abpA1 LYS 29 HB2 -0.11 0.05 0.12 -0.04 1.87 1.89 5abpA1 LYS 29 HB3 -0.10 -0.06 0.05 -0.04 1.79 1.64 5abpA1 LYS 29 HG2 -0.12 -0.06 0.06 -0.04 1.46 1.30 5abpA1 LYS 29 HG3 -0.17 0.33 0.19 -0.04 1.46 1.77 5abpA1 LYS 29 HD2 -0.10 -0.04 0.09 -0.04 1.69 1.59 5abpA1 LYS 29 HD3 -0.09 -0.05 0.01 -0.04 1.68 1.52 5abpA1 LYS 29 HE2 -0.10 -0.02 -0.05 -0.04 2.99 2.77 5abpA1 LYS 29 HE3 -0.13 -0.02 -0.38 -0.04 2.99 2.42 5abpA1 ASP 30 H -0.16 0.53 -0.07 -0.55 8.40 8.15 5abpA1 ASP 30 HA -0.06 -0.01 0.40 -0.75 4.63 4.22 5abpA1 ASP 30 HB2 -0.03 0.06 0.13 -0.04 2.71 2.83 5abpA1 ASP 30 HB3 0.04 -0.06 -0.07 -0.04 2.70 2.58 5abpA1 LEU 31 H -0.33 0.57 -0.09 -0.55 8.37 7.97 5abpA1 LEU 31 HA -0.17 0.09 0.78 -0.75 4.35 4.30 5abpA1 LEU 31 HB2 -0.30 0.07 0.01 -0.04 1.64 1.37 5abpA1 LEU 31 HB3 -0.93 -0.04 0.02 -0.04 1.64 0.65 5abpA1 LEU 31 HG -0.11 -0.03 -0.06 -0.04 1.64 1.39 5abpA1 LEU 31 HD13 0.07 -0.03 -0.03 -0.04 0.93 0.90 5abpA1 LEU 31 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 5abpA1 GLY 32 H -0.29 0.44 -0.12 -0.55 8.43 7.92 5abpA1 GLY 32 HA2 -0.10 0.00 0.32 -0.51 4.01 3.72 5abpA1 GLY 32 HA3 -0.03 0.03 0.65 -0.51 4.01 4.15 5abpA1 PHE 33 H -0.42 0.60 0.28 -0.55 8.34 8.24 5abpA1 PHE 33 HA 0.02 0.21 0.62 -0.75 4.62 4.72 5abpA1 PHE 33 HB2 0.07 0.05 -0.09 -0.04 3.15 3.15 5abpA1 PHE 33 HB3 0.11 0.05 -0.12 -0.04 3.06 3.06 5abpA1 PHE 33 HD2 -0.22 0.11 -0.46 -0.04 7.28 6.68 5abpA1 PHE 33 HE2 -0.12 -0.04 -0.21 -0.04 7.38 6.97 5abpA1 PHE 33 HZ -0.07 -0.11 -0.34 -0.04 7.32 6.76 5abpA1 GLU 34 H 0.23 0.82 0.29 -0.55 8.60 9.39 5abpA1 GLU 34 HA -0.01 0.06 0.74 -0.75 4.29 4.34 5abpA1 GLU 34 HB2 0.05 0.13 0.04 -0.04 2.09 2.27 5abpA1 GLU 34 HB3 0.08 -0.04 0.15 -0.04 1.99 2.14 5abpA1 GLU 34 HG2 0.01 -0.02 -0.14 -0.04 2.34 2.15 5abpA1 GLU 34 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.30 5abpA1 VAL 35 H 0.02 0.14 0.13 -0.55 8.24 7.98 5abpA1 VAL 35 HA 0.22 0.38 0.89 -0.75 4.13 4.87 5abpA1 VAL 35 HB -0.01 -0.06 0.05 -0.04 2.12 2.06 5abpA1 VAL 35 HG13 0.19 -0.01 -0.29 -0.04 0.97 0.82 5abpA1 VAL 35 HG23 0.18 0.00 -0.29 -0.04 0.95 0.80 5abpA1 ILE 36 H 0.10 0.68 0.36 -0.55 8.25 8.84 5abpA1 ILE 36 HA -0.05 0.08 0.66 -0.75 4.18 4.12 5abpA1 ILE 36 HB 0.04 -0.05 0.07 -0.04 1.89 1.91 5abpA1 ILE 36 HG12 -0.01 0.02 -0.08 -0.04 1.49 1.37 5abpA1 ILE 36 HG13 0.03 0.00 -0.24 -0.04 1.21 0.96 5abpA1 ILE 36 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.68 5abpA1 ILE 36 HD13 0.01 0.02 -0.12 -0.04 0.88 0.75 5abpA1 LYS 37 H -0.20 0.20 0.11 -0.55 8.42 7.97 5abpA1 LYS 37 HA -0.13 0.21 0.58 -0.75 4.32 4.22 5abpA1 LYS 37 HB2 -0.63 0.01 0.19 -0.04 1.87 1.40 5abpA1 LYS 37 HB3 -1.88 -0.04 0.04 -0.04 1.79 -0.13 5abpA1 LYS 37 HG2 -1.21 -0.00 -0.07 -0.04 1.46 0.14 5abpA1 LYS 37 HG3 -0.39 0.05 -0.25 -0.04 1.46 0.83 5abpA1 LYS 37 HD2 -0.73 -0.02 0.03 -0.04 1.69 0.93 5abpA1 LYS 37 HD3 -1.00 -0.07 -0.02 -0.04 1.68 0.55 5abpA1 LYS 37 HE2 -0.25 -0.03 -0.01 -0.04 2.99 2.66 5abpA1 LYS 37 HE3 -0.23 0.04 -0.02 -0.04 2.99 2.73 5abpA1 ILE 38 H 0.31 0.47 0.26 -0.55 8.25 8.74 5abpA1 ILE 38 HA 0.10 0.14 0.81 -0.75 4.18 4.48 5abpA1 ILE 38 HB 0.10 -0.05 -0.01 -0.04 1.89 1.89 5abpA1 ILE 38 HG12 0.00 0.05 -0.11 -0.04 1.49 1.39 5abpA1 ILE 38 HG13 0.02 -0.05 -0.54 -0.04 1.21 0.60 5abpA1 ILE 38 HG23 0.04 0.02 -0.11 -0.04 0.93 0.84 5abpA1 ILE 38 HD13 -0.03 -0.00 -0.09 -0.04 0.88 0.72 5abpA1 ALA 39 H 0.20 0.18 0.14 -0.55 8.40 8.38 5abpA1 ALA 39 HA 0.18 0.12 0.67 -0.75 4.34 4.56 5abpA1 ALA 39 HB3 0.16 0.00 0.12 -0.04 1.41 1.65 5abpA1 VAL 40 H 0.01 0.64 0.03 -0.55 8.24 8.38 5abpA1 VAL 40 HA 0.02 0.14 0.67 -0.75 4.13 4.21 5abpA1 VAL 40 HB 0.00 -0.07 0.04 -0.04 2.12 2.06 5abpA1 VAL 40 HG13 0.02 0.04 -0.36 -0.04 0.97 0.62 5abpA1 VAL 40 HG23 0.02 -0.01 -0.29 -0.04 0.95 0.62 5abpA1 PRO 41 HA -0.03 0.22 0.74 -0.51 4.44 4.87 5abpA1 PRO 41 HB2 0.00 -0.03 0.12 -0.04 2.28 2.32 5abpA1 PRO 41 HB3 -0.01 0.10 0.22 -0.04 2.02 2.30 5abpA1 PRO 41 HG2 0.01 -0.00 0.03 -0.04 2.03 2.03 5abpA1 PRO 41 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 5abpA1 PRO 41 HD2 0.02 0.14 -0.02 -0.04 3.68 3.78 5abpA1 PRO 41 HD3 0.02 0.03 -0.29 -0.04 3.65 3.37 5abpA1 ASP 42 H -0.00 0.22 -0.21 -0.55 8.40 7.86 5abpA1 ASP 42 HA -0.01 0.20 0.71 -0.75 4.63 4.77 5abpA1 ASP 42 HB2 -0.00 -0.00 0.14 -0.04 2.71 2.81 5abpA1 ASP 42 HB3 -0.00 0.17 -0.27 -0.04 2.70 2.56 5abpA1 GLY 43 H -0.01 0.23 0.13 -0.55 8.43 8.23 5abpA1 GLY 43 HA2 -0.02 0.13 0.39 -0.51 4.01 4.00 5abpA1 GLY 43 HA3 -0.02 0.11 0.35 -0.51 4.01 3.95 5abpA1 GLU 44 H -0.01 0.09 -0.12 -0.55 8.60 8.01 5abpA1 GLU 44 HA -0.01 0.13 0.32 -0.75 4.29 3.98 5abpA1 GLU 44 HB2 -0.00 0.03 0.08 -0.04 2.09 2.16 5abpA1 GLU 44 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 5abpA1 GLU 44 HG2 -0.00 -0.01 -0.19 -0.04 2.34 2.10 5abpA1 GLU 44 HG3 -0.00 0.03 0.05 -0.04 2.34 2.37 5abpA1 LYS 45 H -0.00 0.04 -0.19 -0.55 8.42 7.71 5abpA1 LYS 45 HA -0.00 0.11 0.37 -0.75 4.32 4.04 5abpA1 LYS 45 HB2 0.00 -0.11 0.08 -0.04 1.87 1.80 5abpA1 LYS 45 HB3 0.01 0.16 0.09 -0.04 1.79 2.00 5abpA1 LYS 45 HG2 0.01 0.08 0.02 -0.04 1.46 1.53 5abpA1 LYS 45 HG3 0.00 -0.10 0.00 -0.04 1.46 1.32 5abpA1 LYS 45 HD2 0.01 -0.10 0.01 -0.04 1.69 1.56 5abpA1 LYS 45 HD3 0.02 0.10 0.02 -0.04 1.68 1.77 5abpA1 LYS 45 HE2 0.01 0.05 -0.00 -0.04 2.99 3.00 5abpA1 LYS 45 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 5abpA1 THR 46 H -0.01 0.23 -0.39 -0.55 8.28 7.56 5abpA1 THR 46 HA -0.03 0.04 0.36 -0.75 4.39 4.01 5abpA1 THR 46 HB -0.02 0.07 0.09 -0.04 4.32 4.42 5abpA1 THR 46 HG23 -0.02 -0.01 -0.16 -0.04 1.22 0.99 5abpA1 LEU 47 H -0.02 0.49 -0.07 -0.55 8.37 8.22 5abpA1 LEU 47 HA -0.01 0.07 0.55 -0.75 4.35 4.20 5abpA1 LEU 47 HB2 -0.01 0.05 0.19 -0.04 1.64 1.83 5abpA1 LEU 47 HB3 0.00 0.01 0.06 -0.04 1.64 1.67 5abpA1 LEU 47 HG -0.02 0.09 0.09 -0.04 1.64 1.76 5abpA1 LEU 47 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 5abpA1 LEU 47 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.73 5abpA1 ASN 48 H -0.01 0.55 -0.06 -0.55 8.53 8.47 5abpA1 ASN 48 HA 0.00 0.04 0.33 -0.75 4.76 4.37 5abpA1 ASN 48 HB2 -0.01 0.01 0.09 -0.04 2.88 2.93 5abpA1 ASN 48 HB3 -0.01 -0.01 0.00 -0.04 2.79 2.73 5abpA1 ASN 48 HD21 -0.00 -0.05 -0.05 -0.04 7.03 6.89 5abpA1 ASN 48 HD22 -0.00 -0.04 -0.09 -0.04 7.74 7.57 5abpA1 ALA 49 H -0.03 0.51 -0.33 -0.55 8.40 8.00 5abpA1 ALA 49 HA -0.05 -0.01 0.45 -0.75 4.34 3.98 5abpA1 ALA 49 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 5abpA1 ILE 50 H -0.08 0.42 -0.33 -0.55 8.25 7.70 5abpA1 ILE 50 HA -0.26 0.06 0.56 -0.75 4.18 3.79 5abpA1 ILE 50 HB 0.01 0.10 0.13 -0.04 1.89 2.09 5abpA1 ILE 50 HG12 -0.69 -0.03 -0.06 -0.04 1.49 0.68 5abpA1 ILE 50 HG13 -0.21 0.24 0.07 -0.04 1.21 1.27 5abpA1 ILE 50 HG23 0.15 -0.01 -0.19 -0.04 0.93 0.84 5abpA1 ILE 50 HD13 0.07 -0.03 -0.02 -0.04 0.88 0.85 5abpA1 ASP 51 H 0.00 0.34 -0.14 -0.55 8.40 8.06 5abpA1 ASP 51 HA -0.08 0.08 0.42 -0.75 4.63 4.29 5abpA1 ASP 51 HB2 -0.00 0.15 0.18 -0.04 2.71 3.00 5abpA1 ASP 51 HB3 0.00 -0.02 -0.03 -0.04 2.70 2.61 5abpA1 SER 52 H -0.06 0.50 -0.24 -0.55 8.46 8.11 5abpA1 SER 52 HA -0.07 -0.02 0.43 -0.75 4.49 4.08 5abpA1 SER 52 HB2 -0.04 0.04 0.11 -0.04 3.95 4.02 5abpA1 SER 52 HB3 -0.06 0.13 0.18 -0.04 3.93 4.14 5abpA1 LEU 53 H -0.13 0.50 -0.14 -0.55 8.37 8.05 5abpA1 LEU 53 HA -0.07 -0.00 0.44 -0.75 4.35 3.96 5abpA1 LEU 53 HB2 -0.15 0.13 0.04 -0.04 1.64 1.62 5abpA1 LEU 53 HB3 -0.05 0.00 -0.14 -0.04 1.64 1.41 5abpA1 LEU 53 HG -0.12 0.08 -0.01 -0.04 1.64 1.54 5abpA1 LEU 53 HD13 -0.28 -0.02 -0.09 -0.04 0.93 0.51 5abpA1 LEU 53 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 5abpA1 ALA 54 H -0.29 0.47 -0.21 -0.55 8.40 7.82 5abpA1 ALA 54 HA -0.25 0.15 0.53 -0.75 4.34 4.02 5abpA1 ALA 54 HB3 -0.96 0.07 0.18 -0.04 1.41 0.67 5abpA1 ALA 55 H -0.18 0.47 -0.14 -0.55 8.40 8.00 5abpA1 ALA 55 HA -0.09 0.03 0.25 -0.75 4.34 3.78 5abpA1 ALA 55 HB3 -0.07 -0.00 0.06 -0.04 1.41 1.37 5abpA1 SER 56 H -0.08 0.35 -0.20 -0.55 8.46 7.99 5abpA1 SER 56 HA -0.03 0.07 0.74 -0.75 4.49 4.51 5abpA1 SER 56 HB2 -0.04 0.03 0.08 -0.04 3.95 3.98 5abpA1 SER 56 HB3 -0.02 -0.05 0.08 -0.04 3.93 3.90 5abpA1 GLY 57 H -0.07 0.34 -0.46 -0.55 8.43 7.69 5abpA1 GLY 57 HA2 -0.04 0.12 0.26 -0.51 4.01 3.84 5abpA1 GLY 57 HA3 -0.02 -0.01 0.37 -0.51 4.01 3.83 5abpA1 ALA 58 H -0.03 0.38 0.01 -0.55 8.40 8.21 5abpA1 ALA 58 HA 0.01 0.13 0.41 -0.75 4.34 4.13 5abpA1 ALA 58 HB3 0.02 -0.05 -0.06 -0.04 1.41 1.28 5abpA1 LYS 59 H -0.00 0.42 0.41 -0.55 8.42 8.70 5abpA1 LYS 59 HA -0.02 0.30 0.82 -0.75 4.32 4.67 5abpA1 LYS 59 HB2 -0.07 -0.06 0.13 -0.04 1.87 1.84 5abpA1 LYS 59 HB3 -0.09 0.01 0.23 -0.04 1.79 1.90 5abpA1 LYS 59 HG2 -0.02 0.00 0.18 -0.04 1.46 1.58 5abpA1 LYS 59 HG3 -0.04 -0.05 0.09 -0.04 1.46 1.42 5abpA1 LYS 59 HD2 -0.02 0.14 -0.17 -0.04 1.69 1.60 5abpA1 LYS 59 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 5abpA1 LYS 59 HE2 -0.04 -0.07 0.07 -0.04 2.99 2.91 5abpA1 LYS 59 HE3 -0.07 -0.05 0.12 -0.04 2.99 2.95 5abpA1 GLY 60 H 0.05 0.26 0.17 -0.55 8.43 8.36 5abpA1 GLY 60 HA2 -0.05 0.06 0.39 -0.51 4.01 3.90 5abpA1 GLY 60 HA3 -0.13 0.04 0.55 -0.51 4.01 3.96 5abpA1 PHE 61 H -0.42 0.64 0.37 -0.55 8.34 8.37 5abpA1 PHE 61 HA 0.01 0.11 0.48 -0.75 4.62 4.47 5abpA1 PHE 61 HB2 0.03 0.01 -0.03 -0.04 3.15 3.12 5abpA1 PHE 61 HB3 0.02 0.05 0.16 -0.04 3.06 3.25 5abpA1 PHE 61 HD2 0.02 0.04 -0.48 -0.04 7.28 6.82 5abpA1 PHE 61 HE2 0.08 -0.02 -0.17 -0.04 7.38 7.24 5abpA1 PHE 61 HZ 0.08 0.00 -0.10 -0.04 7.32 7.25 5abpA1 VAL 62 H 0.04 0.60 0.29 -0.55 8.24 8.62 5abpA1 VAL 62 HA -0.13 0.27 0.92 -0.75 4.13 4.44 5abpA1 VAL 62 HB -0.96 -0.04 0.11 -0.04 2.12 1.19 5abpA1 VAL 62 HG13 -0.41 -0.01 -0.18 -0.04 0.97 0.33 5abpA1 VAL 62 HG23 -0.01 0.00 -0.20 -0.04 0.95 0.70 5abpA1 ILE 63 H -0.02 0.58 0.36 -0.55 8.25 8.61 5abpA1 ILE 63 HA 0.08 0.29 0.92 -0.75 4.18 4.72 5abpA1 ILE 63 HB 0.53 0.07 -0.30 -0.04 1.89 2.15 5abpA1 ILE 63 HG12 0.23 -0.17 -0.56 -0.04 1.49 0.95 5abpA1 ILE 63 HG13 0.15 0.10 -0.21 -0.04 1.21 1.20 5abpA1 ILE 63 HG23 0.42 0.01 -0.08 -0.04 0.93 1.24 5abpA1 ILE 63 HD13 0.17 -0.01 -0.15 -0.04 0.88 0.85 5abpA1 CYS 64 H 0.08 0.68 0.29 -0.55 8.50 9.00 5abpA1 CYS 64 HA 0.18 0.32 1.01 -0.75 4.58 5.34 5abpA1 CYS 64 HB2 0.34 0.03 0.06 -0.04 2.97 3.36 5abpA1 CYS 64 HB3 -0.03 -0.23 0.29 -0.04 2.97 2.96 5abpA1 THR 65 H 0.22 0.23 0.05 -0.55 8.28 8.24 5abpA1 THR 65 HA 0.05 0.16 0.38 -0.75 4.39 4.23 5abpA1 THR 65 HB 0.13 0.09 -0.01 -0.04 4.32 4.49 5abpA1 THR 65 HG23 0.14 -0.01 -0.24 -0.04 1.22 1.08 5abpA1 PRO 66 HA -0.01 0.05 0.49 -0.51 4.44 4.47 5abpA1 PRO 66 HB2 -0.01 -0.03 -0.10 -0.04 2.28 2.11 5abpA1 PRO 66 HB3 -0.02 0.19 0.03 -0.04 2.02 2.18 5abpA1 PRO 66 HG2 -0.01 -0.10 -0.21 -0.04 2.03 1.66 5abpA1 PRO 66 HG3 -0.01 0.16 -0.28 -0.04 2.03 1.85 5abpA1 PRO 66 HD2 -0.00 0.02 0.14 -0.04 3.68 3.80 5abpA1 PRO 66 HD3 -0.00 0.26 0.15 -0.04 3.65 4.01 5abpA1 ASP 67 H -0.00 0.14 -0.38 -0.55 8.40 7.61 5abpA1 ASP 67 HA 0.01 0.19 0.61 -0.75 4.63 4.69 5abpA1 ASP 67 HB2 -0.01 0.11 -0.26 -0.04 2.71 2.51 5abpA1 ASP 67 HB3 -0.02 -0.07 0.04 -0.04 2.70 2.61 5abpA1 PRO 68 HA 0.07 0.10 0.46 -0.51 4.44 4.56 5abpA1 PRO 68 HB2 0.05 0.04 -0.00 -0.04 2.28 2.33 5abpA1 PRO 68 HB3 0.10 0.43 0.24 -0.04 2.02 2.75 5abpA1 PRO 68 HG2 0.05 0.13 0.15 -0.04 2.03 2.31 5abpA1 PRO 68 HG3 0.08 -0.00 0.09 -0.04 2.03 2.15 5abpA1 PRO 68 HD2 0.02 0.13 0.19 -0.04 3.68 3.99 5abpA1 PRO 68 HD3 0.04 0.18 0.05 -0.04 3.65 3.88 5abpA1 LYS 69 H -0.00 0.11 -0.31 -0.55 8.42 7.66 5abpA1 LYS 69 HA -0.01 0.22 0.49 -0.75 4.32 4.27 5abpA1 LYS 69 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.82 5abpA1 LYS 69 HB3 -0.01 0.02 0.06 -0.04 1.79 1.81 5abpA1 LYS 69 HG2 0.00 0.14 -0.03 -0.04 1.46 1.54 5abpA1 LYS 69 HG3 0.01 -0.06 0.01 -0.04 1.46 1.37 5abpA1 LYS 69 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 5abpA1 LYS 69 HD3 -0.00 0.00 0.04 -0.04 1.68 1.68 5abpA1 LYS 69 HE2 0.01 0.10 -0.02 -0.04 2.99 3.04 5abpA1 LYS 69 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 5abpA1 LEU 70 H -0.08 0.48 -0.29 -0.55 8.37 7.93 5abpA1 LEU 70 HA -0.08 0.10 0.56 -0.75 4.35 4.18 5abpA1 LEU 70 HB2 -0.14 0.14 0.01 -0.04 1.64 1.61 5abpA1 LEU 70 HB3 -0.12 -0.02 0.05 -0.04 1.64 1.50 5abpA1 LEU 70 HG -0.05 -0.05 -0.01 -0.04 1.64 1.49 5abpA1 LEU 70 HD13 -0.04 -0.03 0.01 -0.04 0.93 0.83 5abpA1 LEU 70 HD23 -0.04 0.01 0.03 -0.04 0.89 0.85 5abpA1 GLY 71 H -0.22 0.45 -0.36 -0.55 8.43 7.75 5abpA1 GLY 71 HA2 -1.16 0.02 0.44 -0.51 4.01 2.79 5abpA1 GLY 71 HA3 -0.28 0.09 0.28 -0.51 4.01 3.59 5abpA1 SER 72 H -0.06 0.23 -0.13 -0.55 8.46 7.96 5abpA1 SER 72 HA 0.02 0.09 0.59 -0.75 4.49 4.43 5abpA1 SER 72 HB2 -0.02 -0.00 0.01 -0.04 3.95 3.90 5abpA1 SER 72 HB3 0.00 0.04 0.03 -0.04 3.93 3.96 5abpA1 ALA 73 H -0.06 0.14 -0.20 -0.55 8.40 7.73 5abpA1 ALA 73 HA -0.02 0.07 0.57 -0.75 4.34 4.21 5abpA1 ALA 73 HB3 -0.03 0.02 0.08 -0.04 1.41 1.43 5abpA1 ILE 74 H -0.11 0.51 -0.08 -0.55 8.25 8.02 5abpA1 ILE 74 HA 0.06 0.04 0.44 -0.75 4.18 3.96 5abpA1 ILE 74 HB -0.25 0.06 0.11 -0.04 1.89 1.77 5abpA1 ILE 74 HG12 -0.02 -0.01 -0.07 -0.04 1.49 1.35 5abpA1 ILE 74 HG13 -0.14 0.13 0.01 -0.04 1.21 1.17 5abpA1 ILE 74 HG23 0.35 0.01 -0.16 -0.04 0.93 1.09 5abpA1 ILE 74 HD13 -0.29 -0.03 -0.14 -0.04 0.88 0.38 5abpA1 VAL 75 H 0.03 0.46 -0.18 -0.55 8.24 7.99 5abpA1 VAL 75 HA 0.12 0.08 0.39 -0.75 4.13 3.97 5abpA1 VAL 75 HB 0.08 0.03 0.18 -0.04 2.12 2.36 5abpA1 VAL 75 HG13 0.07 0.00 -0.10 -0.04 0.97 0.90 5abpA1 VAL 75 HG23 0.25 0.01 0.03 -0.04 0.95 1.20 5abpA1 ALA 76 H 0.02 0.57 -0.11 -0.55 8.40 8.34 5abpA1 ALA 76 HA -0.01 0.02 0.39 -0.75 4.34 3.99 5abpA1 ALA 76 HB3 -0.01 0.01 0.10 -0.04 1.41 1.46 5abpA1 LYS 77 H 0.01 0.54 -0.11 -0.55 8.42 8.31 5abpA1 LYS 77 HA -0.13 0.03 0.38 -0.75 4.32 3.85 5abpA1 LYS 77 HB2 0.05 0.07 0.19 -0.04 1.87 2.14 5abpA1 LYS 77 HB3 0.07 0.03 -0.07 -0.04 1.79 1.78 5abpA1 LYS 77 HG2 -0.05 -0.02 0.03 -0.04 1.46 1.38 5abpA1 LYS 77 HG3 0.01 -0.04 0.04 -0.04 1.46 1.42 5abpA1 LYS 77 HD2 0.12 -0.00 -0.02 -0.04 1.69 1.75 5abpA1 LYS 77 HD3 0.24 0.02 -0.07 -0.04 1.68 1.83 5abpA1 LYS 77 HE2 0.02 -0.06 0.00 -0.04 2.99 2.91 5abpA1 LYS 77 HE3 0.05 0.09 -0.01 -0.04 2.99 3.08 5abpA1 ALA 78 H 0.13 0.54 -0.13 -0.55 8.40 8.39 5abpA1 ALA 78 HA 0.27 0.01 0.23 -0.75 4.34 4.10 5abpA1 ALA 78 HB3 0.16 0.04 -0.01 -0.04 1.41 1.56 5abpA1 ARG 79 H 0.02 0.62 -0.13 -0.55 8.46 8.42 5abpA1 ARG 79 HA -0.02 0.04 0.41 -0.75 4.34 4.02 5abpA1 ARG 79 HB2 -0.02 0.07 0.16 -0.04 1.90 2.07 5abpA1 ARG 79 HB3 -0.01 -0.06 0.10 -0.04 1.80 1.78 5abpA1 ARG 79 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 5abpA1 ARG 79 HG3 0.01 0.17 0.01 -0.04 1.67 1.82 5abpA1 ARG 79 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 5abpA1 ARG 79 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 5abpA1 GLY 80 H -0.08 0.33 -0.41 -0.55 8.43 7.72 5abpA1 GLY 80 HA2 -0.12 -0.08 0.27 -0.51 4.01 3.56 5abpA1 GLY 80 HA3 -0.29 0.02 0.33 -0.51 4.01 3.56 5abpA1 TYR 81 H 0.05 0.38 -0.22 -0.55 8.29 7.94 5abpA1 TYR 81 HA -0.00 0.18 1.05 -0.75 4.56 5.04 5abpA1 TYR 81 HB2 0.03 0.01 0.07 -0.04 3.06 3.13 5abpA1 TYR 81 HB3 0.01 0.02 0.18 -0.04 2.98 3.15 5abpA1 TYR 81 HD2 0.02 0.03 -0.10 -0.04 7.15 7.06 5abpA1 TYR 81 HE2 -0.01 -0.08 -0.13 -0.04 6.85 6.59 5abpA1 ASP 82 H 0.03 0.51 -0.17 -0.55 8.40 8.22 5abpA1 ASP 82 HA -0.02 -0.01 0.34 -0.75 4.63 4.18 5abpA1 ASP 82 HB2 0.00 0.09 0.13 -0.04 2.71 2.89 5abpA1 ASP 82 HB3 -0.04 -0.06 0.22 -0.04 2.70 2.78 5abpA1 MET 83 H 0.04 0.40 -0.16 -0.55 8.47 8.20 5abpA1 MET 83 HA -0.07 0.42 0.71 -0.75 4.52 4.82 5abpA1 MET 83 HB2 0.17 -0.07 0.00 -0.04 2.15 2.21 5abpA1 MET 83 HB3 0.11 -0.09 -0.21 -0.04 2.03 1.81 5abpA1 MET 83 HG2 0.08 0.02 -0.39 -0.04 2.63 2.30 5abpA1 MET 83 HG3 0.11 0.20 -0.32 -0.04 2.56 2.51 5abpA1 MET 83 HE3 -0.04 0.02 -0.22 -0.04 2.10 1.81 5abpA1 LYS 84 H -0.30 0.46 0.35 -0.55 8.42 8.38 5abpA1 LYS 84 HA -0.54 0.06 0.75 -0.75 4.32 3.83 5abpA1 LYS 84 HB2 -0.67 -0.01 0.14 -0.04 1.87 1.28 5abpA1 LYS 84 HB3 -1.84 -0.01 0.07 -0.04 1.79 -0.03 5abpA1 LYS 84 HG2 -0.56 0.03 -0.10 -0.04 1.46 0.78 5abpA1 LYS 84 HG3 -0.86 0.06 -0.00 -0.04 1.46 0.61 5abpA1 LYS 84 HD2 -2.69 -0.00 -0.02 -0.04 1.69 -1.06 5abpA1 LYS 84 HD3 -0.84 -0.04 -0.00 -0.04 1.68 0.76 5abpA1 LYS 84 HE2 -0.46 0.08 -0.01 -0.04 2.99 2.56 5abpA1 LYS 84 HE3 -0.19 -0.05 -0.01 -0.04 2.99 2.69 5abpA1 VAL 85 H -0.24 0.22 0.17 -0.55 8.24 7.84 5abpA1 VAL 85 HA -0.52 0.28 1.08 -0.75 4.13 4.22 5abpA1 VAL 85 HB -0.07 -0.03 0.06 -0.04 2.12 2.03 5abpA1 VAL 85 HG13 -0.14 -0.03 -0.25 -0.04 0.97 0.51 5abpA1 VAL 85 HG23 -0.52 0.02 -0.25 -0.04 0.95 0.16 5abpA1 ILE 86 H -0.16 0.45 0.33 -0.55 8.25 8.32 5abpA1 ILE 86 HA -0.02 0.27 0.78 -0.75 4.18 4.45 5abpA1 ILE 86 HB -0.01 -0.08 0.06 -0.04 1.89 1.81 5abpA1 ILE 86 HG12 0.14 0.12 -0.06 -0.04 1.49 1.65 5abpA1 ILE 86 HG13 0.27 -0.06 -0.34 -0.04 1.21 1.03 5abpA1 ILE 86 HG23 -0.03 -0.00 -0.20 -0.04 0.93 0.66 5abpA1 ILE 86 HD13 0.08 0.03 -0.18 -0.04 0.88 0.77 5abpA1 ALA 87 H -0.19 0.70 0.29 -0.55 8.40 8.66 5abpA1 ALA 87 HA -0.08 0.22 0.92 -0.75 4.34 4.64 5abpA1 ALA 87 HB3 -0.46 0.01 0.11 -0.04 1.41 1.03 5abpA1 VAL 88 H 0.06 0.60 0.27 -0.55 8.24 8.62 5abpA1 VAL 88 HA 0.04 0.24 0.81 -0.75 4.13 4.46 5abpA1 VAL 88 HB 0.04 0.08 -0.08 -0.04 2.12 2.12 5abpA1 VAL 88 HG13 0.21 -0.03 -0.24 -0.04 0.97 0.88 5abpA1 VAL 88 HG23 0.24 -0.02 -0.00 -0.04 0.95 1.13 5abpA1 ASP 89 H 0.12 0.60 0.29 -0.55 8.40 8.86 5abpA1 ASP 89 HA 0.22 -0.10 0.52 -0.75 4.63 4.52 5abpA1 ASP 89 HB2 0.37 0.18 0.19 -0.04 2.71 3.42 5abpA1 ASP 89 HB3 0.26 -0.08 0.05 -0.04 2.70 2.89 5abpA1 ASP 90 H 0.18 0.60 0.21 -0.55 8.40 8.85 5abpA1 ASP 90 HA 0.11 -0.03 0.79 -0.75 4.63 4.75 5abpA1 ASP 90 HB2 0.17 0.04 0.20 -0.04 2.71 3.08 5abpA1 ASP 90 HB3 0.13 0.04 -0.02 -0.04 2.70 2.81 5abpA1 GLN 91 H 0.10 0.01 0.13 -0.55 8.47 8.16 5abpA1 GLN 91 HA 0.05 0.11 0.40 -0.75 4.36 4.16 5abpA1 GLN 91 HB2 0.08 -0.02 0.05 -0.04 2.15 2.22 5abpA1 GLN 91 HB3 0.07 -0.09 0.08 -0.04 2.02 2.04 5abpA1 GLN 91 HG2 0.07 0.26 -0.05 -0.04 2.40 2.63 5abpA1 GLN 91 HG3 0.02 0.06 0.06 -0.04 2.39 2.49 5abpA1 GLN 91 HE21 -0.08 -0.00 -0.10 -0.04 6.97 6.74 5abpA1 GLN 91 HE22 -0.01 0.16 -0.16 -0.04 7.69 7.64 5abpA1 PHE 92 H 0.14 0.19 0.21 -0.55 8.34 8.33 5abpA1 PHE 92 HA 0.04 0.11 0.72 -0.75 4.62 4.73 5abpA1 PHE 92 HB2 0.03 0.03 0.18 -0.04 3.15 3.36 5abpA1 PHE 92 HB3 0.03 -0.00 -0.01 -0.04 3.06 3.04 5abpA1 PHE 92 HD2 0.04 -0.01 0.01 -0.04 7.28 7.28 5abpA1 PHE 92 HE2 0.05 0.02 -0.02 -0.04 7.38 7.40 5abpA1 PHE 92 HZ 0.09 0.04 -0.09 -0.04 7.32 7.32 5abpA1 VAL 93 H 0.09 0.55 0.21 -0.55 8.24 8.54 5abpA1 VAL 93 HA 0.08 0.10 0.74 -0.75 4.13 4.30 5abpA1 VAL 93 HB 0.03 -0.04 -0.35 -0.04 2.12 1.73 5abpA1 VAL 93 HG13 0.05 0.01 -0.36 -0.04 0.97 0.63 5abpA1 VAL 93 HG23 0.03 0.03 -0.21 -0.04 0.95 0.77 5abpA1 ASN 94 H 0.03 0.84 0.15 -0.55 8.53 9.01 5abpA1 ASN 94 HA 0.02 0.16 0.75 -0.75 4.76 4.93 5abpA1 ASN 94 HB2 0.02 -0.08 0.22 -0.04 2.88 2.99 5abpA1 ASN 94 HB3 0.03 0.11 0.09 -0.04 2.79 2.98 5abpA1 ASN 94 HD21 0.01 0.03 -0.01 -0.04 7.03 7.03 5abpA1 ASN 94 HD22 0.02 0.08 0.01 -0.04 7.74 7.81 5abpA1 ALA 95 H 0.01 0.18 0.16 -0.55 8.40 8.20 5abpA1 ALA 95 HA 0.00 0.13 0.49 -0.75 4.34 4.21 5abpA1 ALA 95 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 5abpA1 LYS 96 H 0.01 0.04 -0.11 -0.55 8.42 7.81 5abpA1 LYS 96 HA 0.00 0.16 0.45 -0.75 4.32 4.18 5abpA1 LYS 96 HB2 0.01 -0.07 0.00 -0.04 1.87 1.77 5abpA1 LYS 96 HB3 0.00 0.08 0.10 -0.04 1.79 1.93 5abpA1 LYS 96 HG2 0.00 0.08 0.01 -0.04 1.46 1.51 5abpA1 LYS 96 HG3 0.00 -0.13 0.02 -0.04 1.46 1.32 5abpA1 LYS 96 HD2 0.00 0.02 0.01 -0.04 1.69 1.69 5abpA1 LYS 96 HD3 0.00 0.06 0.01 -0.04 1.68 1.71 5abpA1 LYS 96 HE2 0.01 -0.08 0.04 -0.04 2.99 2.91 5abpA1 LYS 96 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 5abpA1 GLY 97 H 0.01 0.36 -0.69 -0.55 8.43 7.57 5abpA1 GLY 97 HA2 0.02 0.01 0.21 -0.51 4.01 3.74 5abpA1 GLY 97 HA3 0.01 0.14 0.50 -0.51 4.01 4.16 5abpA1 LYS 98 H 0.01 -0.07 -0.22 -0.55 8.42 7.58 5abpA1 LYS 98 HA 0.01 0.20 0.55 -0.75 4.32 4.32 5abpA1 LYS 98 HB2 0.01 -0.13 -0.01 -0.04 1.87 1.69 5abpA1 LYS 98 HB3 0.00 0.13 0.03 -0.04 1.79 1.91 5abpA1 LYS 98 HG2 0.00 -0.10 -0.06 -0.04 1.46 1.27 5abpA1 LYS 98 HG3 0.00 0.04 -0.02 -0.04 1.46 1.44 5abpA1 LYS 98 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 5abpA1 LYS 98 HD3 0.00 0.05 -0.10 -0.04 1.68 1.58 5abpA1 LYS 98 HE2 0.00 0.08 -0.09 -0.04 2.99 2.95 5abpA1 LYS 98 HE3 0.00 -0.08 -0.09 -0.04 2.99 2.79 5abpA1 PRO 99 HA 0.04 0.16 0.32 -0.51 4.44 4.45 5abpA1 PRO 99 HB2 -0.02 -0.03 0.08 -0.04 2.28 2.27 5abpA1 PRO 99 HB3 -0.03 0.07 -0.06 -0.04 2.02 1.96 5abpA1 PRO 99 HG2 -0.03 0.03 0.06 -0.04 2.03 2.05 5abpA1 PRO 99 HG3 -0.00 0.04 0.05 -0.04 2.03 2.07 5abpA1 PRO 99 HD2 -0.01 0.10 0.18 -0.04 3.68 3.91 5abpA1 PRO 99 HD3 -0.00 0.19 0.29 -0.04 3.65 4.08 5abpA1 MET 100 H 0.10 0.79 0.11 -0.55 8.47 8.92 5abpA1 MET 100 HA 0.05 0.11 0.68 -0.75 4.52 4.61 5abpA1 MET 100 HB2 0.19 0.02 0.07 -0.04 2.15 2.39 5abpA1 MET 100 HB3 0.11 -0.01 0.06 -0.04 2.03 2.15 5abpA1 MET 100 HG2 0.07 0.01 -0.12 -0.04 2.63 2.55 5abpA1 MET 100 HG3 0.09 -0.06 -0.47 -0.04 2.56 2.08 5abpA1 MET 100 HE3 0.19 0.03 -0.10 -0.04 2.10 2.18 5abpA1 ASP 101 H 0.01 0.34 0.02 -0.55 8.40 8.22 5abpA1 ASP 101 HA -0.02 0.06 0.31 -0.75 4.63 4.22 5abpA1 ASP 101 HB2 -0.01 -0.02 0.07 -0.04 2.71 2.71 5abpA1 ASP 101 HB3 -0.02 0.03 0.02 -0.04 2.70 2.69 5abpA1 THR 102 H 0.02 -0.07 -0.66 -0.55 8.28 7.02 5abpA1 THR 102 HA -0.00 0.25 0.73 -0.75 4.39 4.60 5abpA1 THR 102 HB 0.04 0.05 -0.02 -0.04 4.32 4.35 5abpA1 THR 102 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.06 5abpA1 VAL 103 H -0.00 0.17 -0.02 -0.55 8.24 7.84 5abpA1 VAL 103 HA 0.03 0.20 0.75 -0.75 4.13 4.35 5abpA1 VAL 103 HB -0.25 -0.05 0.15 -0.04 2.12 1.93 5abpA1 VAL 103 HG13 -0.37 0.03 -0.04 -0.04 0.97 0.55 5abpA1 VAL 103 HG23 0.14 -0.04 0.01 -0.04 0.95 1.02 5abpA1 PRO 104 HA -0.08 0.16 0.59 -0.51 4.44 4.59 5abpA1 PRO 104 HB2 -0.11 -0.13 -0.04 -0.04 2.28 1.95 5abpA1 PRO 104 HB3 -0.19 0.24 -0.04 -0.04 2.02 1.98 5abpA1 PRO 104 HG2 -0.57 0.03 0.07 -0.04 2.03 1.51 5abpA1 PRO 104 HG3 -0.37 0.11 0.02 -0.04 2.03 1.76 5abpA1 PRO 104 HD2 0.08 0.23 0.37 -0.04 3.68 4.31 5abpA1 PRO 104 HD3 0.04 0.20 0.33 -0.04 3.65 4.18 5abpA1 LEU 105 H -0.02 0.49 0.19 -0.55 8.37 8.48 5abpA1 LEU 105 HA -0.08 0.22 0.94 -0.75 4.35 4.68 5abpA1 LEU 105 HB2 -0.03 0.04 -0.17 -0.04 1.64 1.44 5abpA1 LEU 105 HB3 0.16 0.07 0.10 -0.04 1.64 1.93 5abpA1 LEU 105 HG 0.08 -0.07 -0.49 -0.04 1.64 1.12 5abpA1 LEU 105 HD13 0.01 -0.00 -0.43 -0.04 0.93 0.47 5abpA1 LEU 105 HD23 0.23 -0.03 -0.12 -0.04 0.89 0.92 5abpA1 VAL 106 H -0.06 0.54 0.25 -0.55 8.24 8.42 5abpA1 VAL 106 HA -0.21 0.19 0.85 -0.75 4.13 4.20 5abpA1 VAL 106 HB -0.08 -0.04 0.21 -0.04 2.12 2.17 5abpA1 VAL 106 HG13 -0.29 -0.03 -0.11 -0.04 0.97 0.50 5abpA1 VAL 106 HG23 -0.07 0.03 -0.15 -0.04 0.95 0.72 5abpA1 MET 107 H -0.27 0.80 0.33 -0.55 8.47 8.78 5abpA1 MET 107 HA -0.06 -0.04 0.67 -0.75 4.52 4.34 5abpA1 MET 107 HB2 0.10 -0.01 0.25 -0.04 2.15 2.44 5abpA1 MET 107 HB3 0.06 0.03 -0.29 -0.04 2.03 1.79 5abpA1 MET 107 HG2 -0.00 0.07 -0.07 -0.04 2.63 2.59 5abpA1 MET 107 HG3 0.06 0.11 -0.23 -0.04 2.56 2.46 5abpA1 MET 107 HE3 0.11 0.00 0.12 -0.04 2.10 2.30 5abpA1 MET 108 H 0.18 0.09 0.21 -0.55 8.47 8.41 5abpA1 MET 108 HA 0.16 0.21 0.81 -0.75 4.52 4.94 5abpA1 MET 108 HB2 0.10 0.11 0.09 -0.04 2.15 2.40 5abpA1 MET 108 HB3 0.25 -0.05 0.11 -0.04 2.03 2.31 5abpA1 MET 108 HG2 0.05 -0.02 0.10 -0.04 2.63 2.72 5abpA1 MET 108 HG3 0.04 -0.07 -0.21 -0.04 2.56 2.29 5abpA1 MET 108 HE3 -0.25 -0.01 0.01 -0.04 2.10 1.81 5abpA1 ALA 109 H 0.06 0.52 0.17 -0.55 8.40 8.60 5abpA1 ALA 109 HA 0.08 0.09 0.46 -0.75 4.34 4.21 5abpA1 ALA 109 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 5abpA1 ALA 110 H 0.07 0.43 0.09 -0.55 8.40 8.44 5abpA1 ALA 110 HA 0.01 0.03 0.27 -0.75 4.34 3.89 5abpA1 ALA 110 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 5abpA1 THR 111 H 0.03 0.11 -0.10 -0.55 8.28 7.77 5abpA1 THR 111 HA 0.01 0.25 0.46 -0.75 4.39 4.36 5abpA1 THR 111 HB 0.02 -0.02 0.05 -0.04 4.32 4.33 5abpA1 THR 111 HG23 0.00 0.03 -0.12 -0.04 1.22 1.10 5abpA1 LYS 112 H 0.02 0.06 -0.19 -0.55 8.42 7.76 5abpA1 LYS 112 HA 0.01 0.11 0.43 -0.75 4.32 4.11 5abpA1 LYS 112 HB2 0.02 0.07 0.10 -0.04 1.87 2.02 5abpA1 LYS 112 HB3 0.01 0.06 -0.01 -0.04 1.79 1.81 5abpA1 LYS 112 HG2 0.02 -0.08 0.03 -0.04 1.46 1.39 5abpA1 LYS 112 HG3 0.02 0.06 0.02 -0.04 1.46 1.52 5abpA1 LYS 112 HD2 0.01 0.05 0.03 -0.04 1.69 1.74 5abpA1 LYS 112 HD3 0.01 -0.07 -0.09 -0.04 1.68 1.49 5abpA1 LYS 112 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 5abpA1 LYS 112 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 5abpA1 ILE 113 H 0.01 0.53 -0.13 -0.55 8.25 8.11 5abpA1 ILE 113 HA -0.00 0.10 0.58 -0.75 4.18 4.10 5abpA1 ILE 113 HB -0.01 0.02 0.06 -0.04 1.89 1.92 5abpA1 ILE 113 HG12 0.01 0.01 -0.06 -0.04 1.49 1.41 5abpA1 ILE 113 HG13 0.01 0.00 -0.06 -0.04 1.21 1.13 5abpA1 ILE 113 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.76 5abpA1 ILE 113 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 5abpA1 GLY 114 H -0.01 0.58 -0.10 -0.55 8.43 8.36 5abpA1 GLY 114 HA2 -0.02 -0.00 0.61 -0.51 4.01 4.09 5abpA1 GLY 114 HA3 -0.01 0.17 0.54 -0.51 4.01 4.20 5abpA1 GLU 115 H -0.01 0.71 -0.08 -0.55 8.60 8.67 5abpA1 GLU 115 HA -0.02 0.15 0.18 -0.75 4.29 3.85 5abpA1 GLU 115 HB2 -0.00 0.10 0.12 -0.04 2.09 2.27 5abpA1 GLU 115 HB3 -0.01 -0.02 -0.09 -0.04 1.99 1.83 5abpA1 GLU 115 HG2 -0.01 0.06 0.07 -0.04 2.34 2.41 5abpA1 GLU 115 HG3 -0.01 -0.00 0.09 -0.04 2.34 2.38 5abpA1 ARG 116 H -0.01 0.41 -0.30 -0.55 8.46 8.02 5abpA1 ARG 116 HA -0.00 0.02 0.46 -0.75 4.34 4.07 5abpA1 ARG 116 HB2 -0.00 0.05 0.09 -0.04 1.90 2.00 5abpA1 ARG 116 HB3 -0.00 0.06 0.15 -0.04 1.80 1.97 5abpA1 ARG 116 HG2 0.00 -0.04 -0.08 -0.04 1.67 1.51 5abpA1 ARG 116 HG3 -0.00 -0.04 -0.19 -0.04 1.67 1.39 5abpA1 ARG 116 HD2 0.00 -0.02 0.06 -0.04 3.22 3.22 5abpA1 ARG 116 HD3 0.00 0.04 -0.00 -0.04 3.22 3.21 5abpA1 GLN 117 H -0.01 0.54 -0.19 -0.55 8.47 8.26 5abpA1 GLN 117 HA -0.02 -0.05 0.30 -0.75 4.36 3.84 5abpA1 GLN 117 HB2 -0.03 -0.02 0.14 -0.04 2.15 2.20 5abpA1 GLN 117 HB3 -0.02 0.15 0.21 -0.04 2.02 2.31 5abpA1 GLN 117 HG2 -0.03 -0.03 -0.15 -0.04 2.40 2.14 5abpA1 GLN 117 HG3 -0.04 0.01 0.06 -0.04 2.39 2.38 5abpA1 GLN 117 HE21 -0.02 0.20 0.17 -0.04 6.97 7.28 5abpA1 GLN 117 HE22 -0.04 0.26 0.09 -0.04 7.69 7.97 5abpA1 GLY 118 H -0.02 0.47 -0.17 -0.55 8.43 8.17 5abpA1 GLY 118 HA2 -0.02 -0.03 0.35 -0.51 4.01 3.80 5abpA1 GLY 118 HA3 -0.02 0.14 0.36 -0.51 4.01 3.97 5abpA1 GLN 119 H -0.01 0.53 -0.15 -0.55 8.47 8.29 5abpA1 GLN 119 HA 0.02 0.06 0.31 -0.75 4.36 4.00 5abpA1 GLN 119 HB2 0.00 0.07 0.18 -0.04 2.15 2.36 5abpA1 GLN 119 HB3 0.01 -0.05 0.00 -0.04 2.02 1.95 5abpA1 GLN 119 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.36 5abpA1 GLN 119 HG3 -0.01 0.20 0.09 -0.04 2.39 2.63 5abpA1 GLN 119 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.84 5abpA1 GLN 119 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.62 5abpA1 GLU 120 H 0.01 0.62 -0.16 -0.55 8.60 8.52 5abpA1 GLU 120 HA 0.01 0.02 0.42 -0.75 4.29 3.98 5abpA1 GLU 120 HB2 0.01 0.07 0.01 -0.04 2.09 2.13 5abpA1 GLU 120 HB3 0.03 -0.07 -0.02 -0.04 1.99 1.89 5abpA1 GLU 120 HG2 0.01 0.13 0.03 -0.04 2.34 2.47 5abpA1 GLU 120 HG3 0.01 -0.09 -0.08 -0.04 2.34 2.13 5abpA1 LEU 121 H -0.01 0.65 -0.07 -0.55 8.37 8.39 5abpA1 LEU 121 HA -0.08 -0.01 0.42 -0.75 4.35 3.92 5abpA1 LEU 121 HB2 -0.01 0.19 0.15 -0.04 1.64 1.92 5abpA1 LEU 121 HB3 -0.04 -0.02 -0.11 -0.04 1.64 1.44 5abpA1 LEU 121 HG -0.03 0.10 0.02 -0.04 1.64 1.69 5abpA1 LEU 121 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.72 5abpA1 LEU 121 HD23 -0.03 -0.04 -0.02 -0.04 0.89 0.75 5abpA1 TYR 122 H 0.11 0.57 -0.15 -0.55 8.29 8.26 5abpA1 TYR 122 HA -0.05 0.02 0.46 -0.75 4.56 4.23 5abpA1 TYR 122 HB2 -0.02 0.07 0.12 -0.04 3.06 3.20 5abpA1 TYR 122 HB3 -0.03 0.11 0.11 -0.04 2.98 3.13 5abpA1 TYR 122 HD2 0.06 -0.02 -0.06 -0.04 7.15 7.08 5abpA1 TYR 122 HE2 0.09 -0.02 -0.08 -0.04 6.85 6.81 5abpA1 LYS 123 H 0.02 0.39 -0.21 -0.55 8.42 8.07 5abpA1 LYS 123 HA -0.07 0.05 0.20 -0.75 4.32 3.74 5abpA1 LYS 123 HB2 -0.04 0.08 0.16 -0.04 1.87 2.03 5abpA1 LYS 123 HB3 -0.06 -0.05 0.02 -0.04 1.79 1.66 5abpA1 LYS 123 HG2 0.02 -0.01 0.02 -0.04 1.46 1.44 5abpA1 LYS 123 HG3 0.02 0.10 -0.01 -0.04 1.46 1.53 5abpA1 LYS 123 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 5abpA1 LYS 123 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 5abpA1 LYS 123 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 5abpA1 LYS 123 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 5abpA1 GLU 124 H -0.18 0.52 -0.20 -0.55 8.60 8.20 5abpA1 GLU 124 HA -0.31 -0.00 0.38 -0.75 4.29 3.60 5abpA1 GLU 124 HB2 -0.39 -0.04 0.07 -0.04 2.09 1.68 5abpA1 GLU 124 HB3 -0.39 0.08 0.11 -0.04 1.99 1.75 5abpA1 GLU 124 HG2 -1.13 -0.05 -0.03 -0.04 2.34 1.09 5abpA1 GLU 124 HG3 -0.62 0.06 -0.16 -0.04 2.34 1.59 5abpA1 MET 125 H -0.39 0.64 -0.12 -0.55 8.47 8.05 5abpA1 MET 125 HA -1.13 -0.00 0.34 -0.75 4.52 2.97 5abpA1 MET 125 HB2 -0.33 0.04 0.06 -0.04 2.15 1.87 5abpA1 MET 125 HB3 -0.44 0.17 0.06 -0.04 2.03 1.78 5abpA1 MET 125 HG2 -0.27 -0.01 -0.36 -0.04 2.63 1.95 5abpA1 MET 125 HG3 -0.46 -0.04 -0.06 -0.04 2.56 1.96 5abpA1 MET 125 HE3 -0.04 -0.00 -0.09 -0.04 2.10 1.93 5abpA1 GLN 126 H -0.40 0.55 -0.28 -0.55 8.47 7.79 5abpA1 GLN 126 HA -0.25 0.02 0.53 -0.75 4.36 3.90 5abpA1 GLN 126 HB2 -0.23 0.13 0.14 -0.04 2.15 2.14 5abpA1 GLN 126 HB3 -0.16 -0.06 -0.05 -0.04 2.02 1.70 5abpA1 GLN 126 HG2 -0.30 -0.03 0.02 -0.04 2.40 2.05 5abpA1 GLN 126 HG3 -0.69 0.13 0.02 -0.04 2.39 1.81 5abpA1 GLN 126 HE21 0.03 -0.05 -0.03 -0.04 6.97 6.88 5abpA1 GLN 126 HE22 -0.09 0.03 -0.03 -0.04 7.69 7.56 5abpA1 LYS 127 H -0.24 0.51 0.01 -0.55 8.42 8.15 5abpA1 LYS 127 HA -0.13 -0.02 0.43 -0.75 4.32 3.85 5abpA1 LYS 127 HB2 -0.22 0.07 0.23 -0.04 1.87 1.91 5abpA1 LYS 127 HB3 -0.18 -0.01 -0.00 -0.04 1.79 1.56 5abpA1 LYS 127 HG2 -0.09 -0.04 0.05 -0.04 1.46 1.35 5abpA1 LYS 127 HG3 -0.09 -0.02 0.08 -0.04 1.46 1.39 5abpA1 LYS 127 HD2 -0.13 -0.02 -0.02 -0.04 1.69 1.48 5abpA1 LYS 127 HD3 -0.05 -0.06 -0.01 -0.04 1.68 1.52 5abpA1 LYS 127 HE2 -0.07 -0.09 -0.11 -0.04 2.99 2.69 5abpA1 LYS 127 HE3 -0.05 -0.05 -0.02 -0.04 2.99 2.83 5abpA1 ARG 128 H -0.42 0.38 -0.50 -0.55 8.46 7.37 5abpA1 ARG 128 HA -0.15 0.05 0.36 -0.75 4.34 3.84 5abpA1 ARG 128 HB2 -1.08 0.05 0.01 -0.04 1.90 0.84 5abpA1 ARG 128 HB3 -0.28 -0.03 0.00 -0.04 1.80 1.46 5abpA1 ARG 128 HG2 -0.17 -0.06 -0.04 -0.04 1.67 1.36 5abpA1 ARG 128 HG3 -0.39 0.03 -0.05 -0.04 1.67 1.21 5abpA1 ARG 128 HD2 -0.71 -0.01 -0.08 -0.04 3.22 2.38 5abpA1 ARG 128 HD3 0.02 0.12 0.04 -0.04 3.22 3.36 5abpA1 GLY 129 H -0.21 0.38 -0.22 -0.55 8.43 7.84 5abpA1 GLY 129 HA2 -0.07 0.06 0.30 -0.51 4.01 3.79 5abpA1 GLY 129 HA3 -0.02 -0.04 0.12 -0.51 4.01 3.55 5abpA1 TRP 130 H -0.04 0.20 -0.13 -0.55 7.97 7.45 5abpA1 TRP 130 HA -0.30 0.02 0.37 -0.75 4.62 3.95 5abpA1 TRP 130 HB2 -0.17 -0.02 -0.06 -0.04 3.23 2.94 5abpA1 TRP 130 HB3 -0.25 0.01 -0.26 -0.04 3.23 2.70 5abpA1 TRP 130 HD1 -0.29 0.10 -0.16 -0.04 7.22 6.82 5abpA1 TRP 130 HE1 -0.10 0.17 0.04 -0.04 10.20 10.27 5abpA1 TRP 130 HE3 -0.02 -0.03 -0.19 -0.04 7.59 7.31 5abpA1 TRP 130 HZ2 0.03 0.12 -0.33 -0.04 7.44 7.21 5abpA1 TRP 130 HZ3 0.05 -0.08 -0.40 -0.04 7.13 6.67 5abpA1 TRP 130 HH2 0.07 -0.01 -0.33 -0.04 7.19 6.88 5abpA1 ASP 131 H 0.07 0.12 0.15 -0.55 8.40 8.20 5abpA1 ASP 131 HA 0.04 0.07 0.47 -0.75 4.63 4.46 5abpA1 ASP 131 HB2 0.05 0.10 0.14 -0.04 2.71 2.95 5abpA1 ASP 131 HB3 0.07 -0.04 0.19 -0.04 2.70 2.88 5abpA1 VAL 132 H 0.02 0.20 0.17 -0.55 8.24 8.08 5abpA1 VAL 132 HA 0.03 0.09 0.24 -0.75 4.13 3.73 5abpA1 VAL 132 HB -0.05 0.06 0.10 -0.04 2.12 2.19 5abpA1 VAL 132 HG13 -0.08 -0.01 -0.06 -0.04 0.97 0.78 5abpA1 VAL 132 HG23 -0.38 0.02 0.02 -0.04 0.95 0.58 5abpA1 LYS 133 H -0.01 0.02 -0.30 -0.55 8.42 7.58 5abpA1 LYS 133 HA -0.06 0.12 0.40 -0.75 4.32 4.03 5abpA1 LYS 133 HB2 -0.02 0.02 -0.02 -0.04 1.87 1.82 5abpA1 LYS 133 HB3 -0.03 0.02 0.09 -0.04 1.79 1.84 5abpA1 LYS 133 HG2 -0.03 0.02 0.01 -0.04 1.46 1.42 5abpA1 LYS 133 HG3 -0.02 -0.09 0.04 -0.04 1.46 1.35 5abpA1 LYS 133 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 5abpA1 LYS 133 HD3 -0.02 0.00 0.01 -0.04 1.68 1.64 5abpA1 LYS 133 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 5abpA1 LYS 133 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 5abpA1 GLU 134 H 0.02 0.40 -0.23 -0.55 8.60 8.24 5abpA1 GLU 134 HA -0.09 0.32 1.13 -0.75 4.29 4.90 5abpA1 GLU 134 HB2 -0.23 -0.12 0.33 -0.04 2.09 2.04 5abpA1 GLU 134 HB3 -0.09 0.04 0.12 -0.04 1.99 2.02 5abpA1 GLU 134 HG2 0.02 -0.13 0.04 -0.04 2.34 2.23 5abpA1 GLU 134 HG3 0.11 0.05 0.03 -0.04 2.34 2.49 5abpA1 SER 135 H -0.01 0.35 -0.19 -0.55 8.46 8.07 5abpA1 SER 135 HA -0.17 0.23 1.05 -0.75 4.49 4.85 5abpA1 SER 135 HB2 0.25 -0.00 -0.14 -0.04 3.95 4.02 5abpA1 SER 135 HB3 0.35 -0.04 -0.07 -0.04 3.93 4.12 5abpA1 ALA 136 H -0.12 0.42 0.39 -0.55 8.40 8.54 5abpA1 ALA 136 HA 0.16 0.21 0.73 -0.75 4.34 4.68 5abpA1 ALA 136 HB3 -0.54 0.03 -0.14 -0.04 1.41 0.71 5abpA1 VAL 137 H -0.09 0.57 0.37 -0.55 8.24 8.54 5abpA1 VAL 137 HA 0.07 0.19 0.98 -0.75 4.13 4.61 5abpA1 VAL 137 HB -0.20 -0.02 0.23 -0.04 2.12 2.09 5abpA1 VAL 137 HG13 -0.07 -0.03 -0.21 -0.04 0.97 0.61 5abpA1 VAL 137 HG23 -0.79 0.00 -0.08 -0.04 0.95 0.05 5abpA1 MET 138 H 0.22 0.74 0.35 -0.55 8.47 9.24 5abpA1 MET 138 HA 0.17 0.23 0.78 -0.75 4.52 4.95 5abpA1 MET 138 HB2 -0.35 0.07 0.04 -0.04 2.15 1.87 5abpA1 MET 138 HB3 -0.10 -0.13 0.21 -0.04 2.03 1.98 5abpA1 MET 138 HG2 -0.11 -0.09 -0.31 -0.04 2.63 2.09 5abpA1 MET 138 HG3 -0.20 0.07 -0.07 -0.04 2.56 2.32 5abpA1 MET 138 HE3 -0.75 0.06 -0.03 -0.04 2.10 1.34 5abpA1 ALA 139 H 0.05 0.79 0.25 -0.55 8.40 8.94 5abpA1 ALA 139 HA -0.00 0.14 0.89 -0.75 4.34 4.61 5abpA1 ALA 139 HB3 0.00 -0.03 -0.09 -0.04 1.41 1.26 5abpA1 ILE 140 H -0.01 0.69 0.28 -0.55 8.25 8.66 5abpA1 ILE 140 HA -0.01 0.37 0.71 -0.75 4.18 4.49 5abpA1 ILE 140 HB -0.01 -0.14 0.19 -0.04 1.89 1.88 5abpA1 ILE 140 HG12 -0.06 0.07 -0.11 -0.04 1.49 1.35 5abpA1 ILE 140 HG13 -0.05 0.01 -0.16 -0.04 1.21 0.98 5abpA1 ILE 140 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.80 5abpA1 ILE 140 HD13 -0.05 -0.01 -0.01 -0.04 0.88 0.76 5abpA1 THR 141 H 0.00 0.54 0.21 -0.55 8.28 8.49 5abpA1 THR 141 HA -0.00 0.16 0.94 -0.75 4.39 4.74 5abpA1 THR 141 HB 0.01 -0.07 -0.07 -0.04 4.32 4.14 5abpA1 THR 141 HG23 0.01 0.07 -0.29 -0.04 1.22 0.97 5abpA1 ALA 142 H 0.00 0.18 -0.12 -0.55 8.40 7.91 5abpA1 ALA 142 HA 0.01 0.25 0.67 -0.75 4.34 4.51 5abpA1 ALA 142 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 5abpA1 ASN 143 H 0.01 0.27 -0.09 -0.55 8.53 8.17 5abpA1 ASN 143 HA 0.01 0.05 0.36 -0.75 4.76 4.42 5abpA1 ASN 143 HB2 0.01 0.03 0.06 -0.04 2.88 2.94 5abpA1 ASN 143 HB3 0.01 0.11 0.01 -0.04 2.79 2.87 5abpA1 ASN 143 HD21 0.01 0.04 -0.06 -0.04 7.03 6.99 5abpA1 ASN 143 HD22 0.01 0.08 -0.04 -0.04 7.74 7.75 5abpA1 GLU 144 H 0.01 0.06 -0.39 -0.55 8.60 7.73 5abpA1 GLU 144 HA 0.01 0.20 0.41 -0.75 4.29 4.16 5abpA1 GLU 144 HB2 0.01 -0.01 -0.00 -0.04 2.09 2.05 5abpA1 GLU 144 HB3 0.01 0.06 0.11 -0.04 1.99 2.13 5abpA1 GLU 144 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 5abpA1 GLU 144 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 5abpA1 LEU 145 H 0.01 0.36 -0.22 -0.55 8.37 7.98 5abpA1 LEU 145 HA 0.03 0.18 0.94 -0.75 4.35 4.75 5abpA1 LEU 145 HB2 0.03 0.09 0.01 -0.04 1.64 1.72 5abpA1 LEU 145 HB3 0.02 0.05 0.21 -0.04 1.64 1.87 5abpA1 LEU 145 HG 0.03 -0.34 -0.05 -0.04 1.64 1.23 5abpA1 LEU 145 HD13 0.06 0.03 0.07 -0.04 0.93 1.05 5abpA1 LEU 145 HD23 0.03 0.02 0.03 -0.04 0.89 0.93 5abpA1 ASP 146 H 0.03 0.27 0.15 -0.55 8.40 8.31 5abpA1 ASP 146 HA 0.02 0.12 0.13 -0.75 4.63 4.15 5abpA1 ASP 146 HB2 0.03 0.15 0.10 -0.04 2.71 2.94 5abpA1 ASP 146 HB3 0.04 -0.08 0.07 -0.04 2.70 2.68 5abpA1 THR 147 H 0.04 0.10 -0.08 -0.55 8.28 7.79 5abpA1 THR 147 HA 0.03 0.07 0.61 -0.75 4.39 4.35 5abpA1 THR 147 HB 0.06 0.09 0.21 -0.04 4.32 4.64 5abpA1 THR 147 HG23 0.03 -0.00 -0.06 -0.04 1.22 1.15 5abpA1 ALA 148 H 0.01 0.16 -0.21 -0.55 8.40 7.82 5abpA1 ALA 148 HA -0.02 0.05 0.47 -0.75 4.34 4.08 5abpA1 ALA 148 HB3 -0.00 0.05 0.15 -0.04 1.41 1.57 5abpA1 ARG 149 H 0.01 0.74 0.07 -0.55 8.46 8.73 5abpA1 ARG 149 HA 0.00 -0.08 0.45 -0.75 4.34 3.96 5abpA1 ARG 149 HB2 0.01 0.09 0.04 -0.04 1.90 2.00 5abpA1 ARG 149 HB3 0.01 0.09 0.05 -0.04 1.80 1.91 5abpA1 ARG 149 HG2 0.00 -0.04 -0.01 -0.04 1.67 1.58 5abpA1 ARG 149 HG3 0.01 -0.13 0.03 -0.04 1.67 1.53 5abpA1 ARG 149 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 5abpA1 ARG 149 HD3 0.01 0.20 0.05 -0.04 3.22 3.44 5abpA1 ARG 150 H 0.01 0.61 -0.16 -0.55 8.46 8.36 5abpA1 ARG 150 HA 0.00 0.07 0.36 -0.75 4.34 4.02 5abpA1 ARG 150 HB2 0.01 0.07 0.08 -0.04 1.90 2.02 5abpA1 ARG 150 HB3 0.01 -0.14 -0.03 -0.04 1.80 1.60 5abpA1 ARG 150 HG2 0.00 -0.00 -0.03 -0.04 1.67 1.61 5abpA1 ARG 150 HG3 0.01 0.31 0.13 -0.04 1.67 2.08 5abpA1 ARG 150 HD2 0.01 -0.09 0.03 -0.04 3.22 3.13 5abpA1 ARG 150 HD3 0.00 0.05 -0.00 -0.04 3.22 3.23 5abpA1 ARG 151 H -0.01 0.34 -0.33 -0.55 8.46 7.91 5abpA1 ARG 151 HA -0.01 0.17 0.46 -0.75 4.34 4.20 5abpA1 ARG 151 HB2 -0.03 0.09 0.28 -0.04 1.90 2.20 5abpA1 ARG 151 HB3 -0.03 -0.02 0.04 -0.04 1.80 1.76 5abpA1 ARG 151 HG2 -0.03 -0.02 0.10 -0.04 1.67 1.69 5abpA1 ARG 151 HG3 -0.02 -0.05 0.13 -0.04 1.67 1.68 5abpA1 ARG 151 HD2 -0.07 0.10 0.18 -0.04 3.22 3.39 5abpA1 ARG 151 HD3 -0.09 -0.08 0.07 -0.04 3.22 3.08 5abpA1 THR 152 H -0.01 0.49 -0.02 -0.55 8.28 8.19 5abpA1 THR 152 HA -0.02 0.04 0.34 -0.75 4.39 4.00 5abpA1 THR 152 HB -0.01 0.03 -0.12 -0.04 4.32 4.18 5abpA1 THR 152 HG23 -0.01 0.03 -0.14 -0.04 1.22 1.06 5abpA1 THR 153 H -0.01 0.60 -0.07 -0.55 8.28 8.26 5abpA1 THR 153 HA -0.01 0.04 0.44 -0.75 4.39 4.11 5abpA1 THR 153 HB -0.00 0.04 0.04 -0.04 4.32 4.35 5abpA1 THR 153 HG23 -0.00 -0.00 -0.11 -0.04 1.22 1.07 5abpA1 GLY 154 H -0.01 0.56 -0.19 -0.55 8.43 8.24 5abpA1 GLY 154 HA2 -0.01 0.00 0.41 -0.51 4.01 3.90 5abpA1 GLY 154 HA3 -0.01 0.10 0.38 -0.51 4.01 3.97 5abpA1 SER 155 H -0.02 0.40 -0.37 -0.55 8.46 7.93 5abpA1 SER 155 HA -0.02 0.06 0.22 -0.75 4.49 3.99 5abpA1 SER 155 HB2 -0.02 0.06 0.16 -0.04 3.95 4.10 5abpA1 SER 155 HB3 -0.02 0.03 0.14 -0.04 3.93 4.04 5abpA1 MET 156 H -0.02 0.67 0.04 -0.55 8.47 8.62 5abpA1 MET 156 HA -0.04 0.02 0.45 -0.75 4.52 4.19 5abpA1 MET 156 HB2 -0.01 0.05 0.12 -0.04 2.15 2.27 5abpA1 MET 156 HB3 -0.02 0.00 -0.00 -0.04 2.03 1.97 5abpA1 MET 156 HG2 -0.04 -0.00 -0.04 -0.04 2.63 2.51 5abpA1 MET 156 HG3 -0.02 0.04 0.02 -0.04 2.56 2.55 5abpA1 MET 156 HE3 -0.00 -0.01 -0.20 -0.04 2.10 1.85 5abpA1 ASP 157 H -0.02 0.64 -0.28 -0.55 8.40 8.19 5abpA1 ASP 157 HA -0.01 0.03 0.32 -0.75 4.63 4.21 5abpA1 ASP 157 HB2 -0.01 0.10 0.11 -0.04 2.71 2.87 5abpA1 ASP 157 HB3 -0.02 -0.04 -0.05 -0.04 2.70 2.55 5abpA1 ALA 158 H -0.03 0.47 -0.11 -0.55 8.40 8.19 5abpA1 ALA 158 HA -0.04 0.02 0.54 -0.75 4.34 4.11 5abpA1 ALA 158 HB3 -0.03 -0.00 0.14 -0.04 1.41 1.47 5abpA1 LEU 159 H -0.04 0.46 -0.21 -0.55 8.37 8.02 5abpA1 LEU 159 HA -0.10 0.05 0.49 -0.75 4.35 4.03 5abpA1 LEU 159 HB2 -0.06 0.12 0.16 -0.04 1.64 1.82 5abpA1 LEU 159 HB3 -0.06 -0.00 -0.06 -0.04 1.64 1.48 5abpA1 LEU 159 HG -0.04 -0.03 0.04 -0.04 1.64 1.57 5abpA1 LEU 159 HD13 -0.14 -0.02 -0.11 -0.04 0.93 0.62 5abpA1 LEU 159 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.76 5abpA1 LYS 160 H -0.02 0.53 -0.09 -0.55 8.42 8.29 5abpA1 LYS 160 HA 0.04 0.27 0.48 -0.75 4.32 4.35 5abpA1 LYS 160 HB2 -0.01 0.06 0.08 -0.04 1.87 1.95 5abpA1 LYS 160 HB3 -0.00 -0.06 -0.01 -0.04 1.79 1.68 5abpA1 LYS 160 HG2 0.04 0.03 -0.01 -0.04 1.46 1.48 5abpA1 LYS 160 HG3 0.01 0.29 0.07 -0.04 1.46 1.79 5abpA1 LYS 160 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.61 5abpA1 LYS 160 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 5abpA1 LYS 160 HE2 -0.00 0.04 -0.29 -0.04 2.99 2.69 5abpA1 LYS 160 HE3 -0.00 -0.04 -0.07 -0.04 2.99 2.83 5abpA1 ALA 161 H -0.05 0.42 -0.33 -0.55 8.40 7.88 5abpA1 ALA 161 HA -0.05 0.01 0.42 -0.75 4.34 3.97 5abpA1 ALA 161 HB3 -0.05 0.00 0.11 -0.04 1.41 1.43 5abpA1 ALA 162 H -0.19 0.42 -0.24 -0.55 8.40 7.85 5abpA1 ALA 162 HA -0.21 0.05 0.63 -0.75 4.34 4.05 5abpA1 ALA 162 HB3 -0.70 -0.02 0.13 -0.04 1.41 0.78 5abpA1 GLY 163 H -0.11 0.39 -0.77 -0.55 8.43 7.39 5abpA1 GLY 163 HA2 -0.04 -0.05 0.22 -0.51 4.01 3.63 5abpA1 GLY 163 HA3 -0.05 0.23 1.12 -0.51 4.01 4.79 5abpA1 PHE 164 H 0.02 0.60 -0.02 -0.55 8.34 8.38 5abpA1 PHE 164 HA 0.09 0.07 0.27 -0.75 4.62 4.30 5abpA1 PHE 164 HB2 0.08 -0.01 -0.02 -0.04 3.15 3.15 5abpA1 PHE 164 HB3 -0.01 -0.11 -0.25 -0.04 3.06 2.65 5abpA1 PHE 164 HD2 0.12 -0.02 -0.28 -0.04 7.28 7.05 5abpA1 PHE 164 HE2 0.02 0.05 -0.17 -0.04 7.38 7.24 5abpA1 PHE 164 HZ -0.00 0.05 -0.35 -0.04 7.32 6.98 5abpA1 PRO 165 HA -0.07 0.04 0.25 -0.51 4.44 4.16 5abpA1 PRO 165 HB2 -0.14 -0.09 0.01 -0.04 2.28 2.02 5abpA1 PRO 165 HB3 -0.12 0.01 0.05 -0.04 2.02 1.93 5abpA1 PRO 165 HG2 -0.45 0.14 0.07 -0.04 2.03 1.74 5abpA1 PRO 165 HG3 -0.25 0.03 0.07 -0.04 2.03 1.83 5abpA1 PRO 165 HD2 -1.66 0.08 0.14 -0.04 3.68 2.20 5abpA1 PRO 165 HD3 -0.40 0.25 0.22 -0.04 3.65 3.68 5abpA1 GLU 166 H 0.00 0.16 0.19 -0.55 8.60 8.41 5abpA1 GLU 166 HA 0.05 0.09 0.25 -0.75 4.29 3.93 5abpA1 GLU 166 HB2 0.00 -0.04 0.16 -0.04 2.09 2.17 5abpA1 GLU 166 HB3 0.01 0.02 -0.09 -0.04 1.99 1.89 5abpA1 GLU 166 HG2 0.01 0.00 0.07 -0.04 2.34 2.38 5abpA1 GLU 166 HG3 0.01 0.06 0.08 -0.04 2.34 2.45 5abpA1 LYS 167 H -0.01 0.06 -0.23 -0.55 8.42 7.69 5abpA1 LYS 167 HA 0.00 0.15 0.53 -0.75 4.32 4.24 5abpA1 LYS 167 HB2 0.05 0.04 0.15 -0.04 1.87 2.06 5abpA1 LYS 167 HB3 0.03 -0.03 0.08 -0.04 1.79 1.82 5abpA1 LYS 167 HG2 -0.00 -0.05 0.02 -0.04 1.46 1.39 5abpA1 LYS 167 HG3 -0.02 0.01 -0.05 -0.04 1.46 1.36 5abpA1 LYS 167 HD2 0.02 0.06 -0.08 -0.04 1.69 1.65 5abpA1 LYS 167 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.63 5abpA1 LYS 167 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 5abpA1 LYS 167 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 5abpA1 GLN 168 H -0.01 0.63 -0.49 -0.55 8.47 8.06 5abpA1 GLN 168 HA -0.31 0.22 0.78 -0.75 4.36 4.30 5abpA1 GLN 168 HB2 0.03 0.06 0.07 -0.04 2.15 2.27 5abpA1 GLN 168 HB3 0.01 0.03 0.30 -0.04 2.02 2.32 5abpA1 GLN 168 HG2 -0.00 0.04 0.01 -0.04 2.40 2.41 5abpA1 GLN 168 HG3 -0.03 -0.16 -0.30 -0.04 2.39 1.86 5abpA1 GLN 168 HE21 -0.16 0.16 0.11 -0.04 6.97 7.04 5abpA1 GLN 168 HE22 -0.07 0.30 0.18 -0.04 7.69 8.06 5abpA1 ILE 169 H -0.23 0.40 -0.44 -0.55 8.25 7.43 5abpA1 ILE 169 HA -0.20 0.07 0.89 -0.75 4.18 4.20 5abpA1 ILE 169 HB -0.04 0.08 0.14 -0.04 1.89 2.03 5abpA1 ILE 169 HG12 -0.08 -0.02 -0.08 -0.04 1.49 1.27 5abpA1 ILE 169 HG13 0.10 0.10 -0.24 -0.04 1.21 1.13 5abpA1 ILE 169 HG23 -0.04 -0.05 -0.15 -0.04 0.93 0.65 5abpA1 ILE 169 HD13 0.04 -0.03 -0.13 -0.04 0.88 0.73 5abpA1 TYR 170 H -0.05 0.74 0.20 -0.55 8.29 8.63 5abpA1 TYR 170 HA 0.06 0.21 1.01 -0.75 4.56 5.08 5abpA1 TYR 170 HB2 0.10 -0.03 0.11 -0.04 3.06 3.20 5abpA1 TYR 170 HB3 0.09 0.02 0.03 -0.04 2.98 3.07 5abpA1 TYR 170 HD2 0.08 -0.01 -0.05 -0.04 7.15 7.14 5abpA1 TYR 170 HE2 -0.13 0.04 -0.03 -0.04 6.85 6.69 5abpA1 GLN 171 H 0.14 0.21 0.16 -0.55 8.47 8.43 5abpA1 GLN 171 HA 0.06 0.24 0.94 -0.75 4.36 4.84 5abpA1 GLN 171 HB2 0.05 0.00 -0.00 -0.04 2.15 2.16 5abpA1 GLN 171 HB3 0.03 -0.09 -0.03 -0.04 2.02 1.89 5abpA1 GLN 171 HG2 0.03 0.00 -0.25 -0.04 2.40 2.14 5abpA1 GLN 171 HG3 0.06 0.08 -0.09 -0.04 2.39 2.39 5abpA1 GLN 171 HE21 0.02 -0.03 -0.06 -0.04 6.97 6.86 5abpA1 GLN 171 HE22 0.02 0.10 -0.08 -0.04 7.69 7.69 5abpA1 VAL 172 H 0.02 0.56 0.34 -0.55 8.24 8.61 5abpA1 VAL 172 HA 0.02 0.16 0.71 -0.75 4.13 4.26 5abpA1 VAL 172 HB 0.02 0.10 -0.29 -0.04 2.12 1.90 5abpA1 VAL 172 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.70 5abpA1 VAL 172 HG23 -0.02 0.06 -0.02 -0.04 0.95 0.93 5abpA1 PRO 173 HA 0.00 0.05 0.66 -0.51 4.44 4.64 5abpA1 PRO 173 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 5abpA1 PRO 173 HB3 0.01 -0.04 0.07 -0.04 2.02 2.01 5abpA1 PRO 173 HG2 0.00 0.02 0.08 -0.04 2.03 2.10 5abpA1 PRO 173 HG3 0.01 0.06 0.05 -0.04 2.03 2.10 5abpA1 PRO 173 HD2 0.01 0.17 0.22 -0.04 3.68 4.04 5abpA1 PRO 173 HD3 0.02 0.13 0.11 -0.04 3.65 3.86 5abpA1 THR 174 H 0.00 0.51 0.35 -0.55 8.28 8.59 5abpA1 THR 174 HA 0.00 0.23 0.87 -0.75 4.39 4.74 5abpA1 THR 174 HB -0.00 0.03 -0.03 -0.04 4.32 4.28 5abpA1 THR 174 HG23 0.01 0.01 -0.15 -0.04 1.22 1.04 5abpA1 LYS 175 H 0.01 0.19 0.12 -0.55 8.42 8.19 5abpA1 LYS 175 HA 0.01 0.14 0.58 -0.75 4.32 4.30 5abpA1 LYS 175 HB2 0.01 -0.03 0.08 -0.04 1.87 1.89 5abpA1 LYS 175 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 5abpA1 LYS 175 HG2 0.01 0.03 0.01 -0.04 1.46 1.46 5abpA1 LYS 175 HG3 0.01 -0.03 -0.10 -0.04 1.46 1.30 5abpA1 LYS 175 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 5abpA1 LYS 175 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 5abpA1 LYS 175 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 5abpA1 LYS 175 HE3 0.00 -0.00 -0.06 -0.04 2.99 2.90 5abpA1 SER 176 H 0.02 0.16 0.01 -0.55 8.46 8.10 5abpA1 SER 176 HA 0.01 0.25 0.70 -0.75 4.49 4.69 5abpA1 SER 176 HB2 0.02 -0.02 -0.00 -0.04 3.95 3.90 5abpA1 SER 176 HB3 0.01 0.18 -0.03 -0.04 3.93 4.06 5abpA1 ASN 177 H 0.02 0.25 0.05 -0.55 8.53 8.30 5abpA1 ASN 177 HA 0.01 0.11 0.52 -0.75 4.76 4.64 5abpA1 ASN 177 HB2 0.03 0.07 0.19 -0.04 2.88 3.12 5abpA1 ASN 177 HB3 0.02 -0.05 0.16 -0.04 2.79 2.88 5abpA1 ASN 177 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 5abpA1 ASN 177 HD22 0.03 0.05 0.05 -0.04 7.74 7.82 5abpA1 ASP 178 H 0.02 0.48 -0.05 -0.55 8.40 8.29 5abpA1 ASP 178 HA 0.02 0.08 0.60 -0.75 4.63 4.57 5abpA1 ASP 178 HB2 0.01 0.01 0.10 -0.04 2.71 2.79 5abpA1 ASP 178 HB3 0.02 0.15 -0.31 -0.04 2.70 2.52 5abpA1 ILE 179 H 0.01 0.19 0.12 -0.55 8.25 8.02 5abpA1 ILE 179 HA 0.03 0.13 0.56 -0.75 4.18 4.15 5abpA1 ILE 179 HB -0.02 0.06 0.10 -0.04 1.89 1.99 5abpA1 ILE 179 HG12 -0.01 0.07 0.07 -0.04 1.49 1.58 5abpA1 ILE 179 HG13 -0.01 -0.15 0.10 -0.04 1.21 1.11 5abpA1 ILE 179 HG23 -0.03 0.03 -0.16 -0.04 0.93 0.73 5abpA1 ILE 179 HD13 -0.05 0.03 -0.01 -0.04 0.88 0.81 5abpA1 PRO 180 HA 0.03 0.15 0.57 -0.51 4.44 4.67 5abpA1 PRO 180 HB2 0.02 -0.03 -0.02 -0.04 2.28 2.21 5abpA1 PRO 180 HB3 0.00 0.12 0.04 -0.04 2.02 2.15 5abpA1 PRO 180 HG2 -0.01 0.09 0.04 -0.04 2.03 2.11 5abpA1 PRO 180 HG3 -0.05 0.12 0.05 -0.04 2.03 2.11 5abpA1 PRO 180 HD2 0.01 0.00 -0.01 -0.04 3.68 3.65 5abpA1 PRO 180 HD3 -0.01 0.07 0.15 -0.04 3.65 3.82 5abpA1 GLY 181 H 0.04 0.05 -0.33 -0.55 8.43 7.64 5abpA1 GLY 181 HA2 0.04 0.11 0.42 -0.51 4.01 4.07 5abpA1 GLY 181 HA3 0.03 0.02 0.32 -0.51 4.01 3.88 5abpA1 ALA 182 H 0.05 0.44 0.02 -0.55 8.40 8.36 5abpA1 ALA 182 HA 0.01 0.03 0.49 -0.75 4.34 4.11 5abpA1 ALA 182 HB3 0.03 0.03 0.19 -0.04 1.41 1.62 5abpA1 PHE 183 H 0.19 0.43 -0.27 -0.55 8.34 8.14 5abpA1 PHE 183 HA -0.04 0.15 0.34 -0.75 4.62 4.32 5abpA1 PHE 183 HB2 -0.02 -0.02 0.15 -0.04 3.15 3.21 5abpA1 PHE 183 HB3 -0.02 0.10 0.18 -0.04 3.06 3.28 5abpA1 PHE 183 HD2 -0.02 0.02 -0.09 -0.04 7.28 7.15 5abpA1 PHE 183 HE2 -0.01 0.05 -0.19 -0.04 7.38 7.20 5abpA1 PHE 183 HZ -0.00 0.06 -0.05 -0.04 7.32 7.29 5abpA1 ASP 184 H 0.17 0.44 -0.10 -0.55 8.40 8.37 5abpA1 ASP 184 HA -0.06 0.06 0.50 -0.75 4.63 4.37 5abpA1 ASP 184 HB2 0.04 0.06 0.22 -0.04 2.71 2.99 5abpA1 ASP 184 HB3 0.01 -0.01 -0.04 -0.04 2.70 2.62 5abpA1 ALA 185 H -0.02 0.40 -0.16 -0.55 8.40 8.07 5abpA1 ALA 185 HA -0.05 0.08 0.44 -0.75 4.34 4.05 5abpA1 ALA 185 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.35 5abpA1 ALA 186 H -0.14 0.59 -0.07 -0.55 8.40 8.23 5abpA1 ALA 186 HA -0.22 0.00 0.37 -0.75 4.34 3.74 5abpA1 ALA 186 HB3 -0.23 0.01 0.07 -0.04 1.41 1.22 5abpA1 ASN 187 H -0.37 0.68 -0.12 -0.55 8.53 8.17 5abpA1 ASN 187 HA -0.27 0.02 0.46 -0.75 4.76 4.21 5abpA1 ASN 187 HB2 -0.69 0.18 0.17 -0.04 2.88 2.50 5abpA1 ASN 187 HB3 -0.26 0.04 0.07 -0.04 2.79 2.59 5abpA1 ASN 187 HD21 -0.07 0.01 -0.04 -0.04 7.03 6.88 5abpA1 ASN 187 HD22 -0.11 -0.02 -0.08 -0.04 7.74 7.50 5abpA1 SER 188 H -0.14 0.43 -0.29 -0.55 8.46 7.92 5abpA1 SER 188 HA -0.06 0.02 0.50 -0.75 4.49 4.19 5abpA1 SER 188 HB2 -0.04 -0.06 0.05 -0.04 3.95 3.86 5abpA1 SER 188 HB3 -0.06 0.07 0.12 -0.04 3.93 4.02 5abpA1 MET 189 H -0.11 0.40 -0.15 -0.55 8.47 8.06 5abpA1 MET 189 HA 0.02 0.03 0.51 -0.75 4.52 4.33 5abpA1 MET 189 HB2 -0.04 -0.04 0.03 -0.04 2.15 2.06 5abpA1 MET 189 HB3 -0.18 0.05 0.12 -0.04 2.03 1.98 5abpA1 MET 189 HG2 -0.06 -0.07 -0.10 -0.04 2.63 2.36 5abpA1 MET 189 HG3 -0.09 0.05 -0.23 -0.04 2.56 2.25 5abpA1 MET 189 HE3 0.06 -0.00 -0.10 -0.04 2.10 2.01 5abpA1 LEU 190 H -0.18 0.54 -0.14 -0.55 8.37 8.04 5abpA1 LEU 190 HA -0.03 0.02 0.29 -0.75 4.35 3.88 5abpA1 LEU 190 HB2 -0.12 0.10 0.11 -0.04 1.64 1.68 5abpA1 LEU 190 HB3 0.02 0.02 -0.09 -0.04 1.64 1.54 5abpA1 LEU 190 HG -0.54 0.00 -0.06 -0.04 1.64 1.01 5abpA1 LEU 190 HD13 -0.24 -0.03 -0.27 -0.04 0.93 0.35 5abpA1 LEU 190 HD23 -0.85 -0.00 -0.09 -0.04 0.89 -0.09 5abpA1 VAL 191 H -0.02 0.39 -0.22 -0.55 8.24 7.84 5abpA1 VAL 191 HA 0.05 0.09 0.43 -0.75 4.13 3.95 5abpA1 VAL 191 HB -0.00 -0.05 0.11 -0.04 2.12 2.14 5abpA1 VAL 191 HG13 -0.01 0.01 0.02 -0.04 0.97 0.95 5abpA1 VAL 191 HG23 -0.03 0.03 -0.04 -0.04 0.95 0.87 5abpA1 GLN 192 H 0.02 0.37 -0.63 -0.55 8.47 7.69 5abpA1 GLN 192 HA -0.11 0.07 0.64 -0.75 4.36 4.21 5abpA1 GLN 192 HB2 -0.08 0.16 0.03 -0.04 2.15 2.21 5abpA1 GLN 192 HB3 -0.32 -0.09 0.10 -0.04 2.02 1.67 5abpA1 GLN 192 HG2 -0.07 -0.07 0.01 -0.04 2.40 2.23 5abpA1 GLN 192 HG3 -0.04 0.29 0.07 -0.04 2.39 2.67 5abpA1 GLN 192 HE21 -0.01 -0.09 -0.03 -0.04 6.97 6.79 5abpA1 GLN 192 HE22 -0.02 0.08 -0.05 -0.04 7.69 7.66 5abpA1 HIS 193 H 0.19 0.47 -0.31 -0.55 8.41 8.21 5abpA1 HIS 193 HA 0.01 0.19 0.97 -0.75 4.63 5.05 5abpA1 HIS 193 HB2 0.47 0.08 0.13 -0.04 3.26 3.90 5abpA1 HIS 193 HB3 0.11 -0.11 0.13 -0.04 3.20 3.28 5abpA1 HIS 193 HD2 -0.02 0.23 -0.10 -0.04 6.97 7.04 5abpA1 HIS 193 HE1 -0.79 -0.03 -0.02 -0.04 7.75 6.87 5abpA1 PRO 194 HA 0.13 0.16 0.31 -0.51 4.44 4.53 5abpA1 PRO 194 HB2 0.01 -0.00 -0.03 -0.04 2.28 2.22 5abpA1 PRO 194 HB3 0.03 0.03 0.06 -0.04 2.02 2.10 5abpA1 PRO 194 HG2 0.00 -0.02 0.00 -0.04 2.03 1.97 5abpA1 PRO 194 HG3 -0.01 0.02 0.00 -0.04 2.03 2.00 5abpA1 PRO 194 HD2 -0.06 0.25 -0.25 -0.04 3.68 3.57 5abpA1 PRO 194 HD3 0.00 0.24 -0.22 -0.04 3.65 3.63 5abpA1 GLU 195 H 0.06 0.05 -0.35 -0.55 8.60 7.82 5abpA1 GLU 195 HA -0.01 0.04 0.33 -0.75 4.29 3.90 5abpA1 GLU 195 HB2 -0.00 -0.02 0.10 -0.04 2.09 2.13 5abpA1 GLU 195 HB3 0.02 -0.06 0.06 -0.04 1.99 1.96 5abpA1 GLU 195 HG2 0.01 0.09 -0.30 -0.04 2.34 2.10 5abpA1 GLU 195 HG3 0.04 -0.03 -0.03 -0.04 2.34 2.28 5abpA1 VAL 196 H 0.06 0.40 -0.43 -0.55 8.24 7.72 5abpA1 VAL 196 HA -0.24 0.10 0.40 -0.75 4.13 3.63 5abpA1 VAL 196 HB -0.36 0.13 0.04 -0.04 2.12 1.89 5abpA1 VAL 196 HG13 -1.39 -0.04 -0.24 -0.04 0.97 -0.75 5abpA1 VAL 196 HG23 -0.40 -0.03 -0.16 -0.04 0.95 0.32 5abpA1 LYS 197 H -0.37 0.70 0.44 -0.55 8.42 8.64 5abpA1 LYS 197 HA -0.11 0.22 1.01 -0.75 4.32 4.69 5abpA1 LYS 197 HB2 -1.07 0.03 0.16 -0.04 1.87 0.95 5abpA1 LYS 197 HB3 -0.65 -0.10 0.18 -0.04 1.79 1.18 5abpA1 LYS 197 HG2 -0.27 0.02 0.13 -0.04 1.46 1.30 5abpA1 LYS 197 HG3 -0.26 -0.11 0.07 -0.04 1.46 1.12 5abpA1 LYS 197 HD2 -0.17 -0.06 -0.02 -0.04 1.69 1.40 5abpA1 LYS 197 HD3 -0.15 0.13 -0.39 -0.04 1.68 1.23 5abpA1 LYS 197 HE2 -0.10 -0.11 0.02 -0.04 2.99 2.76 5abpA1 LYS 197 HE3 -0.09 -0.06 -0.01 -0.04 2.99 2.79 5abpA1 HIS 198 H -0.54 0.34 0.27 -0.55 8.41 7.94 5abpA1 HIS 198 HA -0.46 0.33 1.01 -0.75 4.63 4.76 5abpA1 HIS 198 HB2 -1.11 -0.12 -0.04 -0.04 3.26 1.95 5abpA1 HIS 198 HB3 -3.39 0.04 0.00 -0.04 3.20 -0.19 5abpA1 HIS 198 HD2 -0.33 0.03 -0.28 -0.04 6.97 6.33 5abpA1 HIS 198 HE1 -0.25 -0.02 -0.02 -0.04 7.75 7.41 5abpA1 TRP 199 H 0.07 0.59 0.36 -0.55 7.97 8.44 5abpA1 TRP 199 HA 0.02 0.29 1.17 -0.75 4.62 5.34 5abpA1 TRP 199 HB2 -0.18 -0.06 -0.01 -0.04 3.23 2.94 5abpA1 TRP 199 HB3 -0.08 -0.02 -0.25 -0.04 3.23 2.84 5abpA1 TRP 199 HD1 -1.09 0.02 -0.21 -0.04 7.22 5.90 5abpA1 TRP 199 HE1 -0.30 0.14 -0.13 -0.04 10.20 9.87 5abpA1 TRP 199 HE3 -0.03 -0.01 -0.34 -0.04 7.59 7.17 5abpA1 TRP 199 HZ2 0.03 0.15 -0.04 -0.04 7.44 7.55 5abpA1 TRP 199 HZ3 0.11 0.05 -0.30 -0.04 7.13 6.95 5abpA1 TRP 199 HH2 -0.21 0.01 -0.13 -0.04 7.19 6.82 5abpA1 LEU 200 H 0.31 0.63 0.43 -0.55 8.37 9.20 5abpA1 LEU 200 HA 0.20 0.24 0.85 -0.75 4.35 4.88 5abpA1 LEU 200 HB2 -0.01 -0.07 0.18 -0.04 1.64 1.70 5abpA1 LEU 200 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 5abpA1 LEU 200 HG 0.26 0.05 -0.10 -0.04 1.64 1.81 5abpA1 LEU 200 HD13 -0.16 -0.02 -0.14 -0.04 0.93 0.57 5abpA1 LEU 200 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 5abpA1 ILE 201 H 0.07 0.57 0.32 -0.55 8.25 8.66 5abpA1 ILE 201 HA 0.02 0.28 1.00 -0.75 4.18 4.72 5abpA1 ILE 201 HB 0.03 -0.10 0.09 -0.04 1.89 1.87 5abpA1 ILE 201 HG12 -0.08 0.09 -0.21 -0.04 1.49 1.25 5abpA1 ILE 201 HG13 0.08 0.04 -0.48 -0.04 1.21 0.80 5abpA1 ILE 201 HG23 -0.02 -0.03 -0.08 -0.04 0.93 0.77 5abpA1 ILE 201 HD13 -0.07 -0.03 -0.27 -0.04 0.88 0.47 5abpA1 VAL 202 H -0.00 0.80 0.33 -0.55 8.24 8.82 5abpA1 VAL 202 HA -0.02 0.09 0.79 -0.75 4.13 4.24 5abpA1 VAL 202 HB -0.02 0.04 0.11 -0.04 2.12 2.21 5abpA1 VAL 202 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.81 5abpA1 VAL 202 HG23 -0.04 0.02 -0.17 -0.04 0.95 0.72 5abpA1 GLY 203 H -0.01 0.42 0.19 -0.55 8.43 8.48 5abpA1 GLY 203 HA2 -0.01 0.29 0.50 -0.51 4.01 4.28 5abpA1 GLY 203 HA3 0.00 -0.05 0.25 -0.51 4.01 3.71 5abpA1 MET 204 H -0.02 0.16 0.16 -0.55 8.47 8.22 5abpA1 MET 204 HA -0.04 0.16 0.32 -0.75 4.52 4.20 5abpA1 MET 204 HB2 -0.05 0.02 0.18 -0.04 2.15 2.26 5abpA1 MET 204 HB3 -0.02 0.06 0.16 -0.04 2.03 2.19 5abpA1 MET 204 HG2 -0.02 0.01 0.05 -0.04 2.63 2.63 5abpA1 MET 204 HG3 -0.03 -0.11 0.03 -0.04 2.56 2.41 5abpA1 MET 204 HE3 -0.01 0.00 -0.00 -0.04 2.10 2.05 5abpA1 ASN 205 H -0.02 0.06 -0.06 -0.55 8.53 7.96 5abpA1 ASN 205 HA -0.08 0.30 0.81 -0.75 4.76 5.04 5abpA1 ASN 205 HB2 -0.14 -0.01 0.30 -0.04 2.88 2.99 5abpA1 ASN 205 HB3 -0.16 0.16 -0.06 -0.04 2.79 2.69 5abpA1 ASN 205 HD21 -0.02 0.13 -0.01 -0.04 7.03 7.09 5abpA1 ASN 205 HD22 -0.11 0.07 0.01 -0.04 7.74 7.67 5abpA1 ASP 206 H -0.01 0.52 0.29 -0.55 8.40 8.65 5abpA1 ASP 206 HA 0.20 0.07 0.28 -0.75 4.63 4.43 5abpA1 ASP 206 HB2 0.01 -0.02 0.04 -0.04 2.71 2.71 5abpA1 ASP 206 HB3 -0.02 0.14 -0.21 -0.04 2.70 2.57 5abpA1 SER 207 H -0.00 0.13 -0.10 -0.55 8.46 7.94 5abpA1 SER 207 HA -0.02 0.14 0.37 -0.75 4.49 4.22 5abpA1 SER 207 HB2 0.01 0.05 -0.02 -0.04 3.95 3.94 5abpA1 SER 207 HB3 0.01 -0.11 -0.08 -0.04 3.93 3.71 5abpA1 THR 208 H 0.02 0.07 -0.40 -0.55 8.28 7.42 5abpA1 THR 208 HA 0.02 0.09 0.27 -0.75 4.39 4.02 5abpA1 THR 208 HB 0.01 -0.02 0.08 -0.04 4.32 4.35 5abpA1 THR 208 HG23 0.00 0.05 -0.00 -0.04 1.22 1.23 5abpA1 VAL 209 H 0.07 0.38 -0.13 -0.55 8.24 8.01 5abpA1 VAL 209 HA 0.07 0.11 0.34 -0.75 4.13 3.89 5abpA1 VAL 209 HB 0.24 -0.07 -0.04 -0.04 2.12 2.21 5abpA1 VAL 209 HG13 0.12 0.01 -0.31 -0.04 0.97 0.75 5abpA1 VAL 209 HG23 0.03 0.05 -0.20 -0.04 0.95 0.79 5abpA1 LEU 210 H 0.09 0.62 -0.13 -0.55 8.37 8.40 5abpA1 LEU 210 HA 0.07 0.04 0.44 -0.75 4.35 4.15 5abpA1 LEU 210 HB2 -0.06 -0.01 0.11 -0.04 1.64 1.64 5abpA1 LEU 210 HB3 -0.09 0.01 -0.06 -0.04 1.64 1.45 5abpA1 LEU 210 HG -0.42 0.01 -0.00 -0.04 1.64 1.19 5abpA1 LEU 210 HD13 -0.29 -0.04 -0.15 -0.04 0.93 0.41 5abpA1 LEU 210 HD23 -0.52 0.01 -0.02 -0.04 0.89 0.32 5abpA1 GLY 211 H 0.04 0.55 -0.16 -0.55 8.43 8.31 5abpA1 GLY 211 HA2 0.12 0.04 0.48 -0.51 4.01 4.15 5abpA1 GLY 211 HA3 0.09 0.01 0.27 -0.51 4.01 3.87 5abpA1 GLY 212 H 0.03 0.35 -0.32 -0.55 8.43 7.94 5abpA1 GLY 212 HA2 -0.09 0.03 0.33 -0.51 4.01 3.77 5abpA1 GLY 212 HA3 -0.04 0.07 0.23 -0.51 4.01 3.76 5abpA1 VAL 213 H 0.07 0.50 -0.08 -0.55 8.24 8.18 5abpA1 VAL 213 HA 0.04 0.05 0.36 -0.75 4.13 3.83 5abpA1 VAL 213 HB 0.13 0.02 0.07 -0.04 2.12 2.30 5abpA1 VAL 213 HG13 0.13 -0.02 -0.20 -0.04 0.97 0.84 5abpA1 VAL 213 HG23 0.19 0.05 -0.17 -0.04 0.95 0.98 5abpA1 ARG 214 H 0.10 0.67 -0.14 -0.55 8.46 8.54 5abpA1 ARG 214 HA 0.10 0.01 0.43 -0.75 4.34 4.12 5abpA1 ARG 214 HB2 0.25 0.11 0.14 -0.04 1.90 2.36 5abpA1 ARG 214 HB3 0.14 -0.02 0.01 -0.04 1.80 1.89 5abpA1 ARG 214 HG2 0.04 0.15 0.05 -0.04 1.67 1.87 5abpA1 ARG 214 HG3 -0.00 -0.10 -0.03 -0.04 1.67 1.51 5abpA1 ARG 214 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 5abpA1 ARG 214 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 5abpA1 ALA 215 H 0.11 0.47 -0.31 -0.55 8.40 8.12 5abpA1 ALA 215 HA -0.04 0.00 0.33 -0.75 4.34 3.88 5abpA1 ALA 215 HB3 -0.36 0.03 0.08 -0.04 1.41 1.11 5abpA1 THR 216 H -0.06 0.50 -0.17 -0.55 8.28 8.00 5abpA1 THR 216 HA -0.07 0.06 0.33 -0.75 4.39 3.96 5abpA1 THR 216 HB -0.24 0.01 -0.06 -0.04 4.32 4.00 5abpA1 THR 216 HG23 -0.38 0.07 -0.07 -0.04 1.22 0.80 5abpA1 GLU 217 H 0.09 0.39 -0.25 -0.55 8.60 8.29 5abpA1 GLU 217 HA 0.14 0.18 0.45 -0.75 4.29 4.31 5abpA1 GLU 217 HB2 0.11 0.12 0.13 -0.04 2.09 2.40 5abpA1 GLU 217 HB3 0.09 -0.05 -0.00 -0.04 1.99 1.98 5abpA1 GLU 217 HG2 0.10 -0.02 0.04 -0.04 2.34 2.42 5abpA1 GLU 217 HG3 0.10 0.12 0.04 -0.04 2.34 2.57 5abpA1 GLY 218 H 0.12 0.37 -0.30 -0.55 8.43 8.08 5abpA1 GLY 218 HA2 0.10 -0.02 0.50 -0.51 4.01 4.08 5abpA1 GLY 218 HA3 0.13 -0.01 0.27 -0.51 4.01 3.90 5abpA1 GLN 219 H 0.12 0.30 -0.40 -0.55 8.47 7.95 5abpA1 GLN 219 HA 0.07 0.18 1.02 -0.75 4.36 4.88 5abpA1 GLN 219 HB2 0.31 0.01 0.03 -0.04 2.15 2.46 5abpA1 GLN 219 HB3 0.19 0.01 0.12 -0.04 2.02 2.30 5abpA1 GLN 219 HG2 0.00 0.07 -0.08 -0.04 2.40 2.35 5abpA1 GLN 219 HG3 0.02 -0.05 -0.06 -0.04 2.39 2.26 5abpA1 GLN 219 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 5abpA1 GLN 219 HE22 -0.03 -0.06 -0.08 -0.04 7.69 7.48 5abpA1 GLY 220 H 0.10 0.37 -0.45 -0.55 8.43 7.90 5abpA1 GLY 220 HA2 0.03 -0.04 0.23 -0.51 4.01 3.72 5abpA1 GLY 220 HA3 -0.04 0.03 0.30 -0.51 4.01 3.79 5abpA1 PHE 221 H 0.39 0.52 -0.04 -0.55 8.34 8.65 5abpA1 PHE 221 HA 0.05 0.12 0.69 -0.75 4.62 4.72 5abpA1 PHE 221 HB2 0.08 -0.06 -0.09 -0.04 3.15 3.03 5abpA1 PHE 221 HB3 0.11 0.02 -0.14 -0.04 3.06 3.00 5abpA1 PHE 221 HD2 0.06 0.05 -0.09 -0.04 7.28 7.26 5abpA1 PHE 221 HE2 0.06 0.01 -0.19 -0.04 7.38 7.22 5abpA1 PHE 221 HZ 0.38 0.15 -0.05 -0.04 7.32 7.76 5abpA1 LYS 222 H 0.12 0.16 0.16 -0.55 8.42 8.31 5abpA1 LYS 222 HA 0.11 0.14 0.63 -0.75 4.32 4.45 5abpA1 LYS 222 HB2 0.08 -0.05 0.11 -0.04 1.87 1.98 5abpA1 LYS 222 HB3 0.06 0.12 0.06 -0.04 1.79 1.99 5abpA1 LYS 222 HG2 0.10 0.08 0.09 -0.04 1.46 1.69 5abpA1 LYS 222 HG3 0.13 -0.31 -0.28 -0.04 1.46 0.95 5abpA1 LYS 222 HD2 0.07 -0.02 -0.00 -0.04 1.69 1.70 5abpA1 LYS 222 HD3 0.05 0.07 0.02 -0.04 1.68 1.78 5abpA1 LYS 222 HE2 0.11 -0.07 -0.05 -0.04 2.99 2.93 5abpA1 LYS 222 HE3 0.07 0.02 -0.01 -0.04 2.99 3.02 5abpA1 ALA 223 H 0.12 0.17 0.10 -0.55 8.40 8.25 5abpA1 ALA 223 HA 0.17 0.03 0.13 -0.75 4.34 3.92 5abpA1 ALA 223 HB3 0.12 0.03 -0.14 -0.04 1.41 1.38 5abpA1 ALA 224 H 0.15 0.04 -0.26 -0.55 8.40 7.79 5abpA1 ALA 224 HA 0.19 0.08 0.42 -0.75 4.34 4.28 5abpA1 ALA 224 HB3 0.17 0.00 -0.01 -0.04 1.41 1.53 5abpA1 ASP 225 H 0.24 0.35 -0.29 -0.55 8.40 8.14 5abpA1 ASP 225 HA 0.17 0.15 0.87 -0.75 4.63 5.06 5abpA1 ASP 225 HB2 0.28 -0.00 0.11 -0.04 2.71 3.06 5abpA1 ASP 225 HB3 0.16 0.17 0.34 -0.04 2.70 3.33 5abpA1 ILE 226 H 0.34 0.44 -0.33 -0.55 8.25 8.16 5abpA1 ILE 226 HA 0.37 0.27 0.92 -0.75 4.18 4.99 5abpA1 ILE 226 HB 0.20 -0.10 -0.01 -0.04 1.89 1.94 5abpA1 ILE 226 HG12 0.25 0.04 -0.48 -0.04 1.49 1.27 5abpA1 ILE 226 HG13 0.13 -0.07 -0.23 -0.04 1.21 1.00 5abpA1 ILE 226 HG23 0.12 -0.01 -0.24 -0.04 0.93 0.77 5abpA1 ILE 226 HD13 -0.05 0.05 -0.03 -0.04 0.88 0.81 5abpA1 ILE 227 H 0.35 0.63 0.33 -0.55 8.25 9.01 5abpA1 ILE 227 HA 0.09 0.33 1.22 -0.75 4.18 5.07 5abpA1 ILE 227 HB -0.01 -0.06 0.17 -0.04 1.89 1.95 5abpA1 ILE 227 HG12 -0.30 0.04 -0.17 -0.04 1.49 1.02 5abpA1 ILE 227 HG13 -0.06 0.02 -0.49 -0.04 1.21 0.64 5abpA1 ILE 227 HG23 -0.15 -0.04 -0.12 -0.04 0.93 0.58 5abpA1 ILE 227 HD13 -0.81 -0.00 -0.19 -0.04 0.88 -0.17 5abpA1 GLY 228 H 0.04 0.61 0.47 -0.55 8.43 9.00 5abpA1 GLY 228 HA2 -0.01 0.25 1.03 -0.51 4.01 4.77 5abpA1 GLY 228 HA3 0.00 -0.03 0.31 -0.51 4.01 3.79 5abpA1 ILE 229 H -0.09 0.39 0.17 -0.55 8.25 8.17 5abpA1 ILE 229 HA -0.44 0.28 1.07 -0.75 4.18 4.33 5abpA1 ILE 229 HB -0.06 0.03 0.10 -0.04 1.89 1.92 5abpA1 ILE 229 HG12 -0.00 -0.02 -0.21 -0.04 1.49 1.22 5abpA1 ILE 229 HG13 -0.01 -0.07 -0.52 -0.04 1.21 0.56 5abpA1 ILE 229 HG23 -0.08 0.01 -0.26 -0.04 0.93 0.56 5abpA1 ILE 229 HD13 0.05 0.02 -0.25 -0.04 0.88 0.67 5abpA1 GLY 230 H -0.44 0.49 0.32 -0.55 8.43 8.25 5abpA1 GLY 230 HA2 0.05 0.13 0.24 -0.51 4.01 3.92 5abpA1 GLY 230 HA3 0.21 -0.09 0.26 -0.51 4.01 3.88 5abpA1 ILE 231 H 0.01 0.07 0.04 -0.55 8.25 7.81 5abpA1 ILE 231 HA -0.02 0.19 0.59 -0.75 4.18 4.19 5abpA1 ILE 231 HB -0.09 0.21 0.16 -0.04 1.89 2.12 5abpA1 ILE 231 HG12 -0.04 0.04 0.12 -0.04 1.49 1.57 5abpA1 ILE 231 HG13 -0.04 0.02 -0.55 -0.04 1.21 0.60 5abpA1 ILE 231 HG23 -0.15 -0.01 0.02 -0.04 0.93 0.76 5abpA1 ILE 231 HD13 -0.05 0.01 -0.01 -0.04 0.88 0.79 5abpA1 ASN 232 H 0.01 0.89 0.20 -0.55 8.53 9.07 5abpA1 ASN 232 HA 0.02 0.10 0.40 -0.75 4.76 4.52 5abpA1 ASN 232 HB2 0.01 -0.08 0.35 -0.04 2.88 3.12 5abpA1 ASN 232 HB3 0.26 -0.11 0.09 -0.04 2.79 2.99 5abpA1 ASN 232 HD21 -0.48 0.06 0.10 -0.04 7.03 6.66 5abpA1 ASN 232 HD22 -0.11 -0.12 0.14 -0.04 7.74 7.61 5abpA1 GLY 233 H 0.09 0.09 -0.22 -0.55 8.43 7.84 5abpA1 GLY 233 HA2 0.09 0.08 0.12 -0.51 4.01 3.79 5abpA1 GLY 233 HA3 0.09 0.23 0.27 -0.51 4.01 4.09 5abpA1 VAL 234 H 0.13 0.63 0.04 -0.55 8.24 8.49 5abpA1 VAL 234 HA 0.06 0.18 0.30 -0.75 4.13 3.92 5abpA1 VAL 234 HB 0.03 0.07 -0.08 -0.04 2.12 2.10 5abpA1 VAL 234 HG13 -0.00 0.05 0.02 -0.04 0.97 1.00 5abpA1 VAL 234 HG23 0.07 0.01 -0.21 -0.04 0.95 0.79 5abpA1 ASP 235 H 0.10 -0.01 -0.44 -0.55 8.40 7.50 5abpA1 ASP 235 HA 0.03 0.21 0.65 -0.75 4.63 4.77 5abpA1 ASP 235 HB2 0.04 -0.09 -0.04 -0.04 2.71 2.58 5abpA1 ASP 235 HB3 0.01 0.05 0.06 -0.04 2.70 2.78 5abpA1 ALA 236 H 0.03 0.46 -0.50 -0.55 8.40 7.84 5abpA1 ALA 236 HA -0.23 0.10 0.43 -0.75 4.34 3.88 5abpA1 ALA 236 HB3 0.13 0.04 -0.08 -0.04 1.41 1.45 5abpA1 VAL 237 H -0.02 0.29 -0.38 -0.55 8.24 7.59 5abpA1 VAL 237 HA -0.17 0.06 0.32 -0.75 4.13 3.59 5abpA1 VAL 237 HB 0.04 0.10 0.06 -0.04 2.12 2.27 5abpA1 VAL 237 HG13 0.13 0.02 -0.17 -0.04 0.97 0.90 5abpA1 VAL 237 HG23 0.12 0.03 -0.03 -0.04 0.95 1.04 5abpA1 SER 238 H -0.06 0.13 -0.23 -0.55 8.46 7.75 5abpA1 SER 238 HA -0.04 0.14 0.35 -0.75 4.49 4.18 5abpA1 SER 238 HB2 -0.04 0.06 0.03 -0.04 3.95 3.96 5abpA1 SER 238 HB3 -0.03 0.02 0.04 -0.04 3.93 3.92 5abpA1 GLU 239 H -0.19 0.06 -0.42 -0.55 8.60 7.51 5abpA1 GLU 239 HA -0.13 0.08 0.44 -0.75 4.29 3.93 5abpA1 GLU 239 HB2 -0.40 -0.11 0.04 -0.04 2.09 1.59 5abpA1 GLU 239 HB3 -0.40 0.08 0.06 -0.04 1.99 1.69 5abpA1 GLU 239 HG2 -0.47 -0.07 -0.06 -0.04 2.34 1.71 5abpA1 GLU 239 HG3 -0.06 0.12 -0.17 -0.04 2.34 2.19 5abpA1 LEU 240 H -0.26 0.42 -0.08 -0.55 8.37 7.90 5abpA1 LEU 240 HA -0.18 0.11 0.42 -0.75 4.35 3.95 5abpA1 LEU 240 HB2 -0.90 0.02 0.00 -0.04 1.64 0.72 5abpA1 LEU 240 HB3 -0.78 -0.01 -0.03 -0.04 1.64 0.77 5abpA1 LEU 240 HG 0.00 -0.03 -0.12 -0.04 1.64 1.45 5abpA1 LEU 240 HD13 -0.15 -0.03 -0.24 -0.04 0.93 0.47 5abpA1 LEU 240 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.63 5abpA1 SER 241 H -0.19 0.20 -0.46 -0.55 8.46 7.47 5abpA1 SER 241 HA 0.16 0.06 0.35 -0.75 4.49 4.31 5abpA1 SER 241 HB2 -0.01 0.09 -0.03 -0.04 3.95 3.95 5abpA1 SER 241 HB3 0.06 -0.06 -0.02 -0.04 3.93 3.87 5abpA1 LYS 242 H -0.04 0.25 -0.32 -0.55 8.42 7.75 5abpA1 LYS 242 HA 0.01 -0.04 0.48 -0.75 4.32 4.01 5abpA1 LYS 242 HB2 -0.00 0.23 0.02 -0.04 1.87 2.07 5abpA1 LYS 242 HB3 0.01 -0.13 0.01 -0.04 1.79 1.63 5abpA1 LYS 242 HG2 -0.01 -0.08 0.07 -0.04 1.46 1.39 5abpA1 LYS 242 HG3 -0.04 0.16 0.17 -0.04 1.46 1.70 5abpA1 LYS 242 HD2 -0.02 0.04 0.08 -0.04 1.69 1.74 5abpA1 LYS 242 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 5abpA1 LYS 242 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 5abpA1 LYS 242 HE3 -0.05 -0.05 -0.06 -0.04 2.99 2.79 5abpA1 ALA 243 H 0.02 0.03 0.16 -0.55 8.40 8.06 5abpA1 ALA 243 HA 0.04 0.09 0.30 -0.75 4.34 4.02 5abpA1 ALA 243 HB3 0.03 -0.02 0.12 -0.04 1.41 1.49 5abpA1 GLN 244 H 0.03 -0.03 -0.03 -0.55 8.47 7.89 5abpA1 GLN 244 HA 0.04 0.09 0.78 -0.75 4.36 4.53 5abpA1 GLN 244 HB2 0.04 -0.07 0.04 -0.04 2.15 2.11 5abpA1 GLN 244 HB3 0.05 0.13 -0.05 -0.04 2.02 2.11 5abpA1 GLN 244 HG2 0.04 0.04 -0.02 -0.04 2.40 2.42 5abpA1 GLN 244 HG3 0.03 -0.09 0.00 -0.04 2.39 2.29 5abpA1 GLN 244 HE21 0.04 -0.01 0.01 -0.04 6.97 6.97 5abpA1 GLN 244 HE22 0.04 0.06 0.02 -0.04 7.69 7.77 5abpA1 ALA 245 H 0.06 0.06 0.16 -0.55 8.40 8.14 5abpA1 ALA 245 HA 0.07 0.12 0.39 -0.75 4.34 4.16 5abpA1 ALA 245 HB3 0.09 0.01 0.11 -0.04 1.41 1.57 5abpA1 THR 246 H 0.11 0.21 0.18 -0.55 8.28 8.23 5abpA1 THR 246 HA 0.10 0.15 0.71 -0.75 4.39 4.59 5abpA1 THR 246 HB 0.10 -0.08 0.15 -0.04 4.32 4.44 5abpA1 THR 246 HG23 0.05 0.07 -0.15 -0.04 1.22 1.15 5abpA1 GLY 247 H 0.14 0.14 0.07 -0.55 8.43 8.24 5abpA1 GLY 247 HA2 0.17 0.42 0.55 -0.51 4.01 4.65 5abpA1 GLY 247 HA3 0.16 -0.00 0.24 -0.51 4.01 3.89 5abpA1 PHE 248 H 0.25 0.03 -0.47 -0.55 8.34 7.60 5abpA1 PHE 248 HA 0.06 0.07 0.54 -0.75 4.62 4.53 5abpA1 PHE 248 HB2 0.02 -0.04 -0.02 -0.04 3.15 3.08 5abpA1 PHE 248 HB3 0.01 0.03 0.08 -0.04 3.06 3.14 5abpA1 PHE 248 HD2 -0.02 0.06 -0.23 -0.04 7.28 7.04 5abpA1 PHE 248 HE2 -0.05 -0.07 -0.13 -0.04 7.38 7.10 5abpA1 PHE 248 HZ -0.03 -0.23 -0.07 -0.04 7.32 6.94 5abpA1 TYR 249 H -0.07 0.45 0.34 -0.55 8.29 8.45 5abpA1 TYR 249 HA -0.03 0.09 0.49 -0.75 4.56 4.36 5abpA1 TYR 249 HB2 -0.06 0.14 0.10 -0.04 3.06 3.21 5abpA1 TYR 249 HB3 -0.15 0.01 0.11 -0.04 2.98 2.90 5abpA1 TYR 249 HD2 -0.07 0.02 -0.04 -0.04 7.15 7.02 5abpA1 TYR 249 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.72 5abpA1 GLY 250 H -0.60 0.36 0.24 -0.55 8.43 7.89 5abpA1 GLY 250 HA2 -0.22 0.01 0.58 -0.51 4.01 3.88 5abpA1 GLY 250 HA3 -0.35 0.09 0.38 -0.51 4.01 3.61 5abpA1 SER 251 H -0.08 0.71 0.38 -0.55 8.46 8.92 5abpA1 SER 251 HA -0.07 0.13 0.77 -0.75 4.49 4.56 5abpA1 SER 251 HB2 0.29 0.05 -0.28 -0.04 3.95 3.96 5abpA1 SER 251 HB3 0.09 0.08 -0.06 -0.04 3.93 4.00 5abpA1 LEU 252 H -0.01 0.64 0.05 -0.55 8.37 8.50 5abpA1 LEU 252 HA 0.00 0.26 0.81 -0.75 4.35 4.67 5abpA1 LEU 252 HB2 -0.02 -0.06 0.29 -0.04 1.64 1.82 5abpA1 LEU 252 HB3 -0.00 0.02 0.02 -0.04 1.64 1.64 5abpA1 LEU 252 HG -0.03 0.07 -0.05 -0.04 1.64 1.58 5abpA1 LEU 252 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.81 5abpA1 LEU 252 HD23 -0.01 0.01 -0.18 -0.04 0.89 0.67 5abpA1 LEU 253 H 0.03 0.73 0.26 -0.55 8.37 8.84 5abpA1 LEU 253 HA 0.09 0.00 0.56 -0.75 4.35 4.24 5abpA1 LEU 253 HB2 0.05 -0.10 -0.00 -0.04 1.64 1.54 5abpA1 LEU 253 HB3 0.03 0.09 0.16 -0.04 1.64 1.89 5abpA1 LEU 253 HG 0.02 0.19 -0.21 -0.04 1.64 1.60 5abpA1 LEU 253 HD13 0.04 -0.02 -0.00 -0.04 0.93 0.91 5abpA1 LEU 253 HD23 0.02 0.00 -0.13 -0.04 0.89 0.74 5abpA1 PRO 254 HA 0.06 0.42 0.50 -0.51 4.44 4.91 5abpA1 PRO 254 HB2 0.27 -0.15 0.12 -0.04 2.28 2.48 5abpA1 PRO 254 HB3 0.08 0.14 0.09 -0.04 2.02 2.29 5abpA1 PRO 254 HG2 -0.04 -0.04 0.06 -0.04 2.03 1.96 5abpA1 PRO 254 HG3 0.01 0.09 -0.04 -0.04 2.03 2.05 5abpA1 PRO 254 HD2 0.44 0.14 0.09 -0.04 3.68 4.32 5abpA1 PRO 254 HD3 0.14 0.02 0.25 -0.04 3.65 4.02 5abpA1 SER 255 H 0.08 0.11 0.05 -0.55 8.46 8.15 5abpA1 SER 255 HA -0.13 0.34 0.89 -0.75 4.49 4.83 5abpA1 SER 255 HB2 0.05 -0.01 0.16 -0.04 3.95 4.11 5abpA1 SER 255 HB3 -0.06 -0.15 0.15 -0.04 3.93 3.83 5abpA1 PRO 256 HA -1.07 0.02 0.31 -0.51 4.44 3.20 5abpA1 PRO 256 HB2 -1.03 0.12 -0.02 -0.04 2.28 1.31 5abpA1 PRO 256 HB3 -3.05 -0.04 0.11 -0.04 2.02 -1.00 5abpA1 PRO 256 HG2 -0.49 0.09 0.04 -0.04 2.03 1.62 5abpA1 PRO 256 HG3 -0.56 0.03 0.07 -0.04 2.03 1.52 5abpA1 PRO 256 HD2 -0.25 0.35 0.07 -0.04 3.68 3.82 5abpA1 PRO 256 HD3 -0.24 0.07 -0.14 -0.04 3.65 3.30 5abpA1 ASP 257 H -0.51 0.17 -0.21 -0.55 8.40 7.31 5abpA1 ASP 257 HA -0.94 0.13 0.45 -0.75 4.63 3.51 5abpA1 ASP 257 HB2 -1.56 0.08 -0.00 -0.04 2.71 1.18 5abpA1 ASP 257 HB3 -1.51 0.09 0.05 -0.04 2.70 1.29 5abpA1 VAL 258 H -0.21 0.10 -0.23 -0.55 8.24 7.35 5abpA1 VAL 258 HA 0.00 0.09 0.40 -0.75 4.13 3.87 5abpA1 VAL 258 HB 0.08 0.10 0.16 -0.04 2.12 2.43 5abpA1 VAL 258 HG13 0.05 0.00 -0.10 -0.04 0.97 0.89 5abpA1 VAL 258 HG23 -0.06 0.01 0.02 -0.04 0.95 0.88 5abpA1 HIS 259 H 0.13 0.36 -0.10 -0.55 8.41 8.26 5abpA1 HIS 259 HA 0.08 0.02 0.27 -0.75 4.63 4.25 5abpA1 HIS 259 HB2 -0.08 0.03 0.10 -0.04 3.26 3.28 5abpA1 HIS 259 HB3 0.16 -0.01 -0.04 -0.04 3.20 3.27 5abpA1 HIS 259 HD2 0.05 0.07 -0.05 -0.04 6.97 7.00 5abpA1 HIS 259 HE1 0.26 -0.12 -0.04 -0.04 7.75 7.81 5abpA1 GLY 260 H 0.05 0.59 -0.15 -0.55 8.43 8.37 5abpA1 GLY 260 HA2 0.29 -0.02 0.36 -0.51 4.01 4.13 5abpA1 GLY 260 HA3 0.10 0.13 0.37 -0.51 4.01 4.11 5abpA1 TYR 261 H 0.30 0.57 -0.04 -0.55 8.29 8.57 5abpA1 TYR 261 HA 0.19 0.12 0.52 -0.75 4.56 4.63 5abpA1 TYR 261 HB2 0.25 0.04 0.12 -0.04 3.06 3.43 5abpA1 TYR 261 HB3 0.11 -0.07 0.11 -0.04 2.98 3.09 5abpA1 TYR 261 HD2 0.14 0.01 -0.17 -0.04 7.15 7.09 5abpA1 TYR 261 HE2 0.05 0.02 -0.14 -0.04 6.85 6.74 5abpA1 LYS 262 H 0.27 0.50 0.00 -0.55 8.42 8.64 5abpA1 LYS 262 HA 0.24 0.04 0.30 -0.75 4.32 4.14 5abpA1 LYS 262 HB2 0.13 -0.03 0.13 -0.04 1.87 2.05 5abpA1 LYS 262 HB3 0.09 -0.02 0.01 -0.04 1.79 1.82 5abpA1 LYS 262 HG2 0.06 0.01 -0.13 -0.04 1.46 1.36 5abpA1 LYS 262 HG3 0.12 0.01 0.02 -0.04 1.46 1.57 5abpA1 LYS 262 HD2 0.04 -0.04 -0.02 -0.04 1.69 1.63 5abpA1 LYS 262 HD3 0.01 -0.04 -0.08 -0.04 1.68 1.51 5abpA1 LYS 262 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 5abpA1 LYS 262 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.90 5abpA1 SER 263 H 0.17 0.41 -0.14 -0.55 8.46 8.36 5abpA1 SER 263 HA 0.07 0.05 0.52 -0.75 4.49 4.37 5abpA1 SER 263 HB2 0.04 -0.02 -0.06 -0.04 3.95 3.87 5abpA1 SER 263 HB3 0.07 -0.07 0.08 -0.04 3.93 3.97 5abpA1 SER 264 H 0.25 0.33 -0.38 -0.55 8.46 8.11 5abpA1 SER 264 HA 0.18 -0.01 0.32 -0.75 4.49 4.24 5abpA1 SER 264 HB2 0.17 0.16 0.25 -0.04 3.95 4.48 5abpA1 SER 264 HB3 0.42 -0.01 0.02 -0.04 3.93 4.31 5abpA1 GLU 265 H 0.09 0.72 -0.02 -0.55 8.60 8.85 5abpA1 GLU 265 HA 0.18 0.04 0.25 -0.75 4.29 4.00 5abpA1 GLU 265 HB2 0.03 0.01 0.06 -0.04 2.09 2.16 5abpA1 GLU 265 HB3 0.15 0.07 0.15 -0.04 1.99 2.32 5abpA1 GLU 265 HG2 0.16 -0.00 -0.27 -0.04 2.34 2.19 5abpA1 GLU 265 HG3 0.16 0.01 -0.02 -0.04 2.34 2.45 5abpA1 MET 266 H 0.11 0.54 -0.15 -0.55 8.47 8.42 5abpA1 MET 266 HA 0.08 0.02 0.39 -0.75 4.52 4.25 5abpA1 MET 266 HB2 0.05 0.14 0.14 -0.04 2.15 2.44 5abpA1 MET 266 HB3 0.00 0.01 -0.05 -0.04 2.03 1.95 5abpA1 MET 266 HG2 -0.01 0.01 -0.01 -0.04 2.63 2.58 5abpA1 MET 266 HG3 0.04 -0.05 -0.01 -0.04 2.56 2.51 5abpA1 MET 266 HE3 -0.04 0.00 -0.14 -0.04 2.10 1.89 5abpA1 LEU 267 H 0.10 0.45 -0.31 -0.55 8.37 8.06 5abpA1 LEU 267 HA 0.26 0.02 0.29 -0.75 4.35 4.16 5abpA1 LEU 267 HB2 0.06 0.03 -0.01 -0.04 1.64 1.68 5abpA1 LEU 267 HB3 -0.00 0.12 0.09 -0.04 1.64 1.81 5abpA1 LEU 267 HG -0.08 0.01 -0.30 -0.04 1.64 1.24 5abpA1 LEU 267 HD13 -0.00 0.00 -0.13 -0.04 0.93 0.76 5abpA1 LEU 267 HD23 -0.03 -0.03 -0.33 -0.04 0.89 0.46 5abpA1 TYR 268 H 0.05 0.56 -0.07 -0.55 8.29 8.28 5abpA1 TYR 268 HA -0.16 -0.01 0.52 -0.75 4.56 4.16 5abpA1 TYR 268 HB2 -0.45 0.01 0.03 -0.04 3.06 2.61 5abpA1 TYR 268 HB3 0.03 0.09 0.14 -0.04 2.98 3.20 5abpA1 TYR 268 HD2 -0.05 -0.02 -0.11 -0.04 7.15 6.93 5abpA1 TYR 268 HE2 0.11 0.03 -0.07 -0.04 6.85 6.87 5abpA1 ASN 269 H 0.21 0.70 -0.06 -0.55 8.53 8.83 5abpA1 ASN 269 HA -0.02 -0.02 0.24 -0.75 4.76 4.21 5abpA1 ASN 269 HB2 0.10 0.12 0.07 -0.04 2.88 3.13 5abpA1 ASN 269 HB3 0.07 -0.05 -0.01 -0.04 2.79 2.75 5abpA1 ASN 269 HD21 0.15 -0.07 -0.06 -0.04 7.03 7.00 5abpA1 ASN 269 HD22 0.10 -0.03 -0.08 -0.04 7.74 7.69 5abpA1 TRP 270 H 0.20 0.30 -0.64 -0.55 7.97 7.28 5abpA1 TRP 270 HA -0.07 -0.02 0.43 -0.75 4.62 4.21 5abpA1 TRP 270 HB2 -0.05 0.17 0.13 -0.04 3.23 3.44 5abpA1 TRP 270 HB3 -0.08 0.05 0.11 -0.04 3.23 3.27 5abpA1 TRP 270 HD1 -0.05 -0.12 -0.19 -0.04 7.22 6.82 5abpA1 TRP 270 HE1 -0.04 -0.05 -0.07 -0.04 10.20 10.00 5abpA1 TRP 270 HE3 -0.08 -0.00 -0.10 -0.04 7.59 7.36 5abpA1 TRP 270 HZ2 -0.04 -0.03 0.03 -0.04 7.44 7.36 5abpA1 TRP 270 HZ3 -0.11 0.14 -0.09 -0.04 7.13 7.04 5abpA1 TRP 270 HH2 -0.06 0.01 0.12 -0.04 7.19 7.21 5abpA1 VAL 271 H -0.04 0.72 0.11 -0.55 8.24 8.48 5abpA1 VAL 271 HA -0.25 0.05 0.58 -0.75 4.13 3.75 5abpA1 VAL 271 HB -0.20 0.07 0.21 -0.04 2.12 2.16 5abpA1 VAL 271 HG13 -0.15 -0.01 -0.02 -0.04 0.97 0.75 5abpA1 VAL 271 HG23 -0.23 -0.00 0.01 -0.04 0.95 0.69 5abpA1 ALA 272 H -0.35 0.61 -0.02 -0.55 8.40 8.10 5abpA1 ALA 272 HA -0.16 0.10 0.58 -0.75 4.34 4.11 5abpA1 ALA 272 HB3 -0.60 -0.00 0.01 -0.04 1.41 0.78 5abpA1 LYS 273 H -0.07 0.32 -0.21 -0.55 8.42 7.90 5abpA1 LYS 273 HA -0.01 0.09 0.64 -0.75 4.32 4.29 5abpA1 LYS 273 HB2 0.01 0.10 0.08 -0.04 1.87 2.02 5abpA1 LYS 273 HB3 0.01 -0.07 0.15 -0.04 1.79 1.84 5abpA1 LYS 273 HG2 -0.01 0.06 -0.18 -0.04 1.46 1.29 5abpA1 LYS 273 HG3 -0.11 -0.13 -0.43 -0.04 1.46 0.75 5abpA1 LYS 273 HD2 0.04 0.00 0.01 -0.04 1.69 1.70 5abpA1 LYS 273 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 5abpA1 LYS 273 HE2 0.11 0.00 -0.04 -0.04 2.99 3.02 5abpA1 LYS 273 HE3 0.12 0.02 -0.09 -0.04 2.99 3.01 5abpA1 ASP 274 H 0.01 0.25 -0.20 -0.55 8.40 7.91 5abpA1 ASP 274 HA 0.25 0.25 0.33 -0.75 4.63 4.71 5abpA1 ASP 274 HB2 0.04 0.06 0.08 -0.04 2.71 2.84 5abpA1 ASP 274 HB3 0.05 -0.05 -0.05 -0.04 2.70 2.60 5abpA1 VAL 275 H 0.14 0.43 -0.30 -0.55 8.24 7.95 5abpA1 VAL 275 HA 0.02 0.06 0.86 -0.75 4.13 4.32 5abpA1 VAL 275 HB 0.04 -0.04 -0.08 -0.04 2.12 1.99 5abpA1 VAL 275 HG13 -0.01 -0.04 -0.13 -0.04 0.97 0.75 5abpA1 VAL 275 HG23 0.03 0.04 -0.06 -0.04 0.95 0.92 5abpA1 GLU 276 H -0.08 0.17 0.13 -0.55 8.60 8.27 5abpA1 GLU 276 HA -0.81 0.07 0.38 -0.75 4.29 3.17 5abpA1 GLU 276 HB2 -0.12 -0.04 0.19 -0.04 2.09 2.09 5abpA1 GLU 276 HB3 -0.21 -0.02 -0.09 -0.04 1.99 1.63 5abpA1 GLU 276 HG2 -0.05 -0.02 0.05 -0.04 2.34 2.28 5abpA1 GLU 276 HG3 -0.12 -0.06 -0.02 -0.04 2.34 2.10 5abpA1 PRO 277 HA -0.23 0.04 0.34 -0.51 4.44 4.08 5abpA1 PRO 277 HB2 -0.41 0.06 -0.20 -0.04 2.28 1.69 5abpA1 PRO 277 HB3 -0.24 -0.06 -0.03 -0.04 2.02 1.65 5abpA1 PRO 277 HG2 -0.99 -0.02 -0.01 -0.04 2.03 0.97 5abpA1 PRO 277 HG3 -0.43 0.16 0.01 -0.04 2.03 1.73 5abpA1 PRO 277 HD2 -1.65 0.05 0.16 -0.04 3.68 2.20 5abpA1 PRO 277 HD3 -2.02 0.23 0.29 -0.04 3.65 2.10 5abpA1 PRO 278 HA -0.10 0.05 0.31 -0.51 4.44 4.19 5abpA1 PRO 278 HB2 -0.06 0.04 -0.07 -0.04 2.28 2.14 5abpA1 PRO 278 HB3 -0.06 0.01 0.11 -0.04 2.02 2.04 5abpA1 PRO 278 HG2 -0.09 -0.02 -0.03 -0.04 2.03 1.85 5abpA1 PRO 278 HG3 -0.07 0.02 0.05 -0.04 2.03 2.00 5abpA1 PRO 278 HD2 -0.12 0.07 0.15 -0.04 3.68 3.74 5abpA1 PRO 278 HD3 -0.10 0.19 0.17 -0.04 3.65 3.86 5abpA1 LYS 279 H -0.04 0.07 0.17 -0.55 8.42 8.07 5abpA1 LYS 279 HA -0.09 0.17 0.35 -0.75 4.32 4.00 5abpA1 LYS 279 HB2 0.02 -0.11 0.07 -0.04 1.87 1.81 5abpA1 LYS 279 HB3 0.01 0.07 -0.07 -0.04 1.79 1.76 5abpA1 LYS 279 HG2 -0.05 -0.05 0.07 -0.04 1.46 1.40 5abpA1 LYS 279 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.42 5abpA1 LYS 279 HD2 -0.04 0.08 -0.08 -0.04 1.69 1.60 5abpA1 LYS 279 HD3 -0.10 0.04 -0.07 -0.04 1.68 1.51 5abpA1 LYS 279 HE2 -0.06 -0.03 0.00 -0.04 2.99 2.86 5abpA1 LYS 279 HE3 -0.03 -0.09 0.01 -0.04 2.99 2.84 5abpA1 PHE 280 H 0.07 0.11 -0.10 -0.55 8.34 7.87 5abpA1 PHE 280 HA -0.06 0.22 0.90 -0.75 4.62 4.93 5abpA1 PHE 280 HB2 -0.04 0.06 -0.16 -0.04 3.15 2.97 5abpA1 PHE 280 HB3 -0.04 -0.04 0.06 -0.04 3.06 3.00 5abpA1 PHE 280 HD2 -0.03 0.05 -0.05 -0.04 7.28 7.21 5abpA1 PHE 280 HE2 -0.01 -0.05 -0.10 -0.04 7.38 7.18 5abpA1 PHE 280 HZ -0.01 -0.08 -0.08 -0.04 7.32 7.11 5abpA1 THR 281 H -0.44 0.55 0.20 -0.55 8.28 8.04 5abpA1 THR 281 HA -0.29 0.10 0.64 -0.75 4.39 4.08 5abpA1 THR 281 HB -0.19 -0.02 0.18 -0.04 4.32 4.25 5abpA1 THR 281 HG23 -0.13 -0.02 -0.11 -0.04 1.22 0.92 5abpA1 GLU 282 H -0.35 0.23 0.05 -0.55 8.60 7.99 5abpA1 GLU 282 HA -0.34 0.29 0.87 -0.75 4.29 4.36 5abpA1 GLU 282 HB2 -0.52 0.01 -0.09 -0.04 2.09 1.45 5abpA1 GLU 282 HB3 -0.12 0.01 0.07 -0.04 1.99 1.90 5abpA1 GLU 282 HG2 -0.00 -0.03 -0.24 -0.04 2.34 2.03 5abpA1 GLU 282 HG3 0.01 0.06 -0.30 -0.04 2.34 2.08 5abpA1 VAL 283 H -0.04 0.49 0.29 -0.55 8.24 8.43 5abpA1 VAL 283 HA -0.00 0.13 0.86 -0.75 4.13 4.36 5abpA1 VAL 283 HB 0.21 -0.05 0.12 -0.04 2.12 2.35 5abpA1 VAL 283 HG13 0.10 -0.01 0.01 -0.04 0.97 1.04 5abpA1 VAL 283 HG23 -0.05 0.04 -0.20 -0.04 0.95 0.71 5abpA1 THR 284 H 0.01 0.22 0.14 -0.55 8.28 8.10 5abpA1 THR 284 HA 0.03 0.05 0.72 -0.75 4.39 4.44 5abpA1 THR 284 HB 0.01 0.04 0.07 -0.04 4.32 4.40 5abpA1 THR 284 HG23 0.01 0.01 -0.17 -0.04 1.22 1.03 5abpA1 ASP 285 H 0.03 -0.02 -0.03 -0.55 8.40 7.83 5abpA1 ASP 285 HA 0.01 0.09 0.34 -0.75 4.63 4.32 5abpA1 ASP 285 HB2 0.03 -0.15 -0.06 -0.04 2.71 2.49 5abpA1 ASP 285 HB3 0.00 0.12 -0.11 -0.04 2.70 2.68 5abpA1 VAL 286 H 0.01 0.24 0.16 -0.55 8.24 8.10 5abpA1 VAL 286 HA 0.02 0.24 0.50 -0.75 4.13 4.13 5abpA1 VAL 286 HB 0.02 0.11 -0.29 -0.04 2.12 1.91 5abpA1 VAL 286 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 5abpA1 VAL 286 HG23 0.01 -0.03 -0.16 -0.04 0.95 0.73 5abpA1 VAL 287 H 0.02 0.36 0.26 -0.55 8.24 8.33 5abpA1 VAL 287 HA 0.01 0.16 0.57 -0.75 4.13 4.11 5abpA1 VAL 287 HB 0.01 0.07 -0.04 -0.04 2.12 2.12 5abpA1 VAL 287 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 5abpA1 VAL 287 HG23 0.01 0.04 -0.04 -0.04 0.95 0.91 5abpA1 LEU 288 H 0.00 0.21 0.11 -0.55 8.37 8.15 5abpA1 LEU 288 HA -0.01 0.11 0.68 -0.75 4.35 4.37 5abpA1 LEU 288 HB2 -0.00 0.01 0.02 -0.04 1.64 1.63 5abpA1 LEU 288 HB3 -0.00 0.01 0.09 -0.04 1.64 1.70 5abpA1 LEU 288 HG -0.05 0.02 -0.39 -0.04 1.64 1.18 5abpA1 LEU 288 HD13 -0.05 0.02 -0.20 -0.04 0.93 0.66 5abpA1 LEU 288 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 5abpA1 ILE 289 H -0.01 0.66 0.41 -0.55 8.25 8.76 5abpA1 ILE 289 HA 0.03 0.12 0.71 -0.75 4.18 4.29 5abpA1 ILE 289 HB 0.13 -0.00 0.00 -0.04 1.89 1.99 5abpA1 ILE 289 HG12 0.05 -0.01 0.01 -0.04 1.49 1.50 5abpA1 ILE 289 HG13 0.04 -0.09 0.02 -0.04 1.21 1.14 5abpA1 ILE 289 HG23 0.05 0.02 -0.19 -0.04 0.93 0.78 5abpA1 ILE 289 HD13 0.11 -0.01 -0.10 -0.04 0.88 0.84 5abpA1 THR 290 H 0.04 0.03 0.14 -0.55 8.28 7.94 5abpA1 THR 290 HA -0.19 0.34 0.98 -0.75 4.39 4.76 5abpA1 THR 290 HB -0.41 0.22 0.25 -0.04 4.32 4.34 5abpA1 THR 290 HG23 -0.27 0.03 -0.26 -0.04 1.22 0.68 5abpA1 ARG 291 H -0.08 0.31 0.24 -0.55 8.46 8.38 5abpA1 ARG 291 HA 0.12 0.15 0.29 -0.75 4.34 4.14 5abpA1 ARG 291 HB2 0.03 -0.06 0.23 -0.04 1.90 2.06 5abpA1 ARG 291 HB3 0.10 0.07 0.09 -0.04 1.80 2.02 5abpA1 ARG 291 HG2 0.01 0.31 0.14 -0.04 1.67 2.10 5abpA1 ARG 291 HG3 -0.02 -0.08 0.14 -0.04 1.67 1.67 5abpA1 ARG 291 HD2 0.05 -0.01 0.04 -0.04 3.22 3.26 5abpA1 ARG 291 HD3 0.05 -0.05 0.10 -0.04 3.22 3.28 5abpA1 ASP 292 H 0.04 -0.00 -0.29 -0.55 8.40 7.60 5abpA1 ASP 292 HA 0.06 0.16 0.33 -0.75 4.63 4.43 5abpA1 ASP 292 HB2 0.02 -0.05 0.03 -0.04 2.71 2.67 5abpA1 ASP 292 HB3 0.02 0.04 -0.01 -0.04 2.70 2.71 5abpA1 ASN 293 H 0.08 0.06 -0.08 -0.55 8.53 8.05 5abpA1 ASN 293 HA -0.03 0.22 0.83 -0.75 4.76 5.03 5abpA1 ASN 293 HB2 0.00 0.01 0.13 -0.04 2.88 2.98 5abpA1 ASN 293 HB3 0.01 0.07 -0.14 -0.04 2.79 2.69 5abpA1 ASN 293 HD21 0.01 0.34 0.18 -0.04 7.03 7.53 5abpA1 ASN 293 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 5abpA1 PHE 294 H 0.35 0.48 -0.02 -0.55 8.34 8.59 5abpA1 PHE 294 HA -0.01 -0.05 0.10 -0.75 4.62 3.90 5abpA1 PHE 294 HB2 0.01 -0.07 -0.04 -0.04 3.15 3.01 5abpA1 PHE 294 HB3 -0.00 0.08 -0.00 -0.04 3.06 3.10 5abpA1 PHE 294 HD2 0.00 0.05 -0.04 -0.04 7.28 7.25 5abpA1 PHE 294 HE2 0.01 0.07 -0.02 -0.04 7.38 7.41 5abpA1 PHE 294 HZ 0.01 0.07 -0.13 -0.04 7.32 7.22 5abpA1 LYS 295 H -0.87 0.18 -0.21 -0.55 8.42 6.96 5abpA1 LYS 295 HA -0.31 0.08 0.19 -0.75 4.32 3.53 5abpA1 LYS 295 HB2 -0.40 0.02 0.05 -0.04 1.87 1.49 5abpA1 LYS 295 HB3 -0.23 0.01 -0.05 -0.04 1.79 1.48 5abpA1 LYS 295 HG2 -0.30 -0.01 -0.05 -0.04 1.46 1.06 5abpA1 LYS 295 HG3 -1.24 -0.05 -0.01 -0.04 1.46 0.12 5abpA1 LYS 295 HD2 -0.31 -0.00 -0.00 -0.04 1.69 1.33 5abpA1 LYS 295 HD3 -0.17 -0.06 -0.02 -0.04 1.68 1.38 5abpA1 LYS 295 HE2 -0.05 -0.06 -0.01 -0.04 2.99 2.83 5abpA1 LYS 295 HE3 -0.04 0.10 -0.01 -0.04 2.99 2.99 5abpA1 GLU 296 H -0.14 0.14 -0.22 -0.55 8.60 7.83 5abpA1 GLU 296 HA -0.07 0.06 0.17 -0.75 4.29 3.70 5abpA1 GLU 296 HB2 -0.03 0.05 -0.07 -0.04 2.09 2.00 5abpA1 GLU 296 HB3 -0.03 0.01 -0.05 -0.04 1.99 1.87 5abpA1 GLU 296 HG2 -0.06 0.01 0.02 -0.04 2.34 2.27 5abpA1 GLU 296 HG3 -0.07 0.00 0.06 -0.04 2.34 2.29 5abpA1 GLU 297 H -0.02 0.56 -0.11 -0.55 8.60 8.49 5abpA1 GLU 297 HA -0.01 0.05 0.60 -0.75 4.29 4.18 5abpA1 GLU 297 HB2 0.04 0.05 0.05 -0.04 2.09 2.18 5abpA1 GLU 297 HB3 0.02 -0.05 -0.04 -0.04 1.99 1.87 5abpA1 GLU 297 HG2 0.00 0.10 0.07 -0.04 2.34 2.48 5abpA1 GLU 297 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.26 5abpA1 LEU 298 H 0.00 0.62 -0.15 -0.55 8.37 8.29 5abpA1 LEU 298 HA 0.01 -0.00 0.21 -0.75 4.35 3.82 5abpA1 LEU 298 HB2 0.02 0.13 -0.07 -0.04 1.64 1.67 5abpA1 LEU 298 HB3 0.03 0.12 -0.20 -0.04 1.64 1.55 5abpA1 LEU 298 HG 0.10 0.04 -0.03 -0.04 1.64 1.71 5abpA1 LEU 298 HD13 0.16 0.01 -0.12 -0.04 0.93 0.94 5abpA1 LEU 298 HD23 0.05 -0.03 -0.10 -0.04 0.89 0.77 5abpA1 GLU 299 H -0.02 0.44 -0.29 -0.55 8.60 8.18 5abpA1 GLU 299 HA -0.00 -0.02 0.39 -0.75 4.29 3.91 5abpA1 GLU 299 HB2 -0.03 0.13 0.15 -0.04 2.09 2.30 5abpA1 GLU 299 HB3 -0.02 0.02 -0.09 -0.04 1.99 1.86 5abpA1 GLU 299 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.27 5abpA1 GLU 299 HG3 -0.01 -0.06 0.04 -0.04 2.34 2.27 5abpA1 LYS 300 H -0.01 0.58 -0.20 -0.55 8.42 8.24 5abpA1 LYS 300 HA -0.01 0.02 0.31 -0.75 4.32 3.88 5abpA1 LYS 300 HB2 -0.01 0.20 0.20 -0.04 1.87 2.22 5abpA1 LYS 300 HB3 -0.01 -0.04 -0.17 -0.04 1.79 1.53 5abpA1 LYS 300 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.42 5abpA1 LYS 300 HG3 -0.01 0.02 0.02 -0.04 1.46 1.44 5abpA1 LYS 300 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 5abpA1 LYS 300 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 5abpA1 LYS 300 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 5abpA1 LYS 300 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 5abpA1 LYS 301 H -0.01 0.24 -0.52 -0.55 8.42 7.58 5abpA1 LYS 301 HA -0.03 0.15 0.82 -0.75 4.32 4.51 5abpA1 LYS 301 HB2 -0.02 0.13 0.04 -0.04 1.87 1.98 5abpA1 LYS 301 HB3 -0.04 -0.09 -0.02 -0.04 1.79 1.60 5abpA1 LYS 301 HG2 -0.07 -0.01 0.12 -0.04 1.46 1.46 5abpA1 LYS 301 HG3 -0.04 0.02 -0.01 -0.04 1.46 1.40 5abpA1 LYS 301 HD2 -0.05 0.05 -0.04 -0.04 1.69 1.62 5abpA1 LYS 301 HD3 -0.12 -0.11 0.03 -0.04 1.68 1.44 5abpA1 LYS 301 HE2 -0.05 0.02 -0.10 -0.04 2.99 2.83 5abpA1 LYS 301 HE3 -0.08 -0.04 -0.06 -0.04 2.99 2.77 5abpA1 GLY 302 H 0.01 0.47 -0.53 -0.55 8.43 7.83 5abpA1 GLY 302 HA2 0.04 0.02 0.32 -0.51 4.01 3.88 5abpA1 GLY 302 HA3 0.08 0.09 0.33 -0.51 4.01 4.00 5abpA1 LEU 303 H 0.02 0.28 -0.33 -0.55 8.37 7.80 5abpA1 LEU 303 HA 0.10 0.11 0.66 -0.75 4.35 4.47 5abpA1 LEU 303 HB2 0.02 -0.04 0.09 -0.04 1.64 1.67 5abpA1 LEU 303 HB3 0.04 -0.06 0.09 -0.04 1.64 1.67 5abpA1 LEU 303 HG -0.01 0.12 -0.21 -0.04 1.64 1.50 5abpA1 LEU 303 HD13 -0.08 -0.05 -0.01 -0.04 0.93 0.74 5abpA1 LEU 303 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.70 5abpA1 GLY 304 H 0.03 0.18 -0.51 -0.55 8.43 7.58 5abpA1 GLY 304 HA2 0.01 -0.10 0.25 -0.51 4.01 3.66 5abpA1 GLY 304 HA3 0.01 0.01 0.23 -0.51 4.01 3.74 5abpA1 GLY 305 H 0.00 0.01 0.05 -0.55 8.43 7.95 5abpA1 GLY 305 HA2 0.01 -0.04 0.31 -0.51 4.01 3.78 5abpA1 GLY 305 HA3 0.02 0.16 0.62 -0.51 4.01 4.30 5abpA1 LYS 306 H 0.03 0.12 0.01 -0.55 8.42 8.03