============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TRP 14 1.040 7.584 42.825 31.142 -99.200 -91.000 TRP6 14 1.020 8.827 43.200 29.171 -99.200 -91.000 HIS 20 0.900 5.593 53.697 28.276 -99.200 -91.000 TYR 24 0.840 9.592 50.635 26.189 -99.200 -91.000 PHE 33 1.000 11.945 42.453 11.075 -99.200 -91.000 PHE 36 1.000 21.772 41.912 14.781 -99.200 -91.000 TYR 42 0.840 13.654 32.765 9.717 -99.200 -91.000 PHE 43 1.000 8.871 38.424 11.294 -99.200 -91.000 HIS 45 0.900 4.917 36.634 6.249 -99.200 -91.000 PHE 46 1.000 4.694 40.334 9.588 -99.200 -91.000 HIS 50 0.900 10.283 54.545 11.872 -99.200 -91.000 HIS 58 0.900 5.523 39.566 15.397 -99.200 -91.000 HIS 72 0.900 1.798 32.525 33.411 -99.200 -91.000 HIS 87 0.900 8.281 31.779 17.205 -99.200 -91.000 HIS 89 0.900 7.253 20.740 16.474 -99.200 -91.000 PHE 98 1.000 14.119 31.524 18.597 -99.200 -91.000 HIS 103 0.900 22.592 43.074 20.849 -99.200 -91.000 HIS 112 0.900 12.547 53.577 25.226 -99.200 -91.000 PHE 117 1.000 20.381 47.396 30.551 -99.200 -91.000 HIS 122 0.900 23.490 44.110 30.158 -99.200 -91.000 PHE 128 1.000 12.102 36.417 31.118 -99.200 -91.000 TYR 140 0.840 13.758 24.981 16.476 -99.200 -91.000 TRP 156 1.040 30.325 3.485 19.585 -99.200 -91.000 TRP6 156 1.020 31.352 5.492 18.895 -99.200 -91.000 HIS 162 0.900 40.098 -0.766 14.173 -99.200 -91.000 TYR 166 0.840 37.572 4.360 13.150 -99.200 -91.000 PHE 175 1.000 42.777 19.511 18.691 -99.200 -91.000 PHE 178 1.000 35.834 23.131 11.857 -99.200 -91.000 TYR 184 0.840 37.784 26.069 24.301 -99.200 -91.000 PHE 185 1.000 41.558 20.037 23.626 -99.200 -91.000 HIS 187 0.900 49.665 24.994 29.466 -99.200 -91.000 PHE 188 1.000 46.298 18.002 26.169 -99.200 -91.000 HIS 192 0.900 49.645 12.550 11.725 -99.200 -91.000 HIS 200 0.900 41.348 14.610 25.841 -99.200 -91.000 HIS 214 0.900 24.950 3.556 30.939 -99.200 -91.000 HIS 229 0.900 33.760 18.425 28.435 -99.200 -91.000 HIS 231 0.900 29.011 25.401 36.552 -99.200 -91.000 PHE 240 1.000 30.677 20.929 23.942 -99.200 -91.000 HIS 245 0.900 31.792 18.580 9.309 -99.200 -91.000 HIS 254 0.900 38.840 5.228 8.948 -99.200 -91.000 PHE 259 1.000 27.982 8.825 7.526 -99.200 -91.000 HIS 264 0.900 24.817 12.493 7.471 -99.200 -91.000 PHE 270 1.000 24.875 8.924 20.591 -99.200 -91.000 TYR 282 0.840 28.653 28.272 28.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1abyA1 MET 1 HA 0.02 0.20 0.16 -0.75 4.52 4.14 1abyA1 MET 1 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 1abyA1 MET 1 HB3 0.01 -0.28 0.16 -0.04 2.03 1.88 1abyA1 MET 1 HG2 0.00 -0.03 0.01 -0.04 2.63 2.56 1abyA1 MET 1 HG3 -0.01 -0.03 0.00 -0.04 2.56 2.48 1abyA1 MET 1 HE3 -0.01 -0.02 -0.06 -0.04 2.10 1.96 1abyA1 LEU 2 H 0.03 0.09 0.07 -0.55 8.37 8.01 1abyA1 LEU 2 HA 0.04 0.05 0.67 -0.75 4.35 4.35 1abyA1 LEU 2 HB2 0.05 0.03 0.13 -0.04 1.64 1.81 1abyA1 LEU 2 HB3 0.05 -0.03 -0.04 -0.04 1.64 1.58 1abyA1 LEU 2 HG 0.07 0.01 -0.05 -0.04 1.64 1.63 1abyA1 LEU 2 HD13 0.18 0.00 0.01 -0.04 0.93 1.08 1abyA1 LEU 2 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 1abyA1 SER 3 H 0.02 0.09 0.21 -0.55 8.46 8.24 1abyA1 SER 3 HA 0.01 0.28 0.63 -0.75 4.49 4.65 1abyA1 SER 3 HB2 0.01 -0.00 0.16 -0.04 3.95 4.07 1abyA1 SER 3 HB3 0.01 0.20 0.11 -0.04 3.93 4.21 1abyA1 PRO 4 HA 0.00 0.11 0.44 -0.51 4.44 4.48 1abyA1 PRO 4 HB2 0.00 -0.01 0.10 -0.04 2.28 2.33 1abyA1 PRO 4 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 1abyA1 PRO 4 HG2 0.00 0.07 0.11 -0.04 2.03 2.17 1abyA1 PRO 4 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 1abyA1 PRO 4 HD2 0.01 0.07 0.24 -0.04 3.68 3.96 1abyA1 PRO 4 HD3 0.01 0.26 0.25 -0.04 3.65 4.12 1abyA1 ALA 5 H 0.00 0.17 -0.14 -0.55 8.40 7.88 1abyA1 ALA 5 HA 0.00 0.08 0.37 -0.75 4.34 4.03 1abyA1 ALA 5 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1abyA1 ASP 6 H 0.01 0.04 -0.38 -0.55 8.40 7.52 1abyA1 ASP 6 HA 0.01 0.02 0.44 -0.75 4.63 4.35 1abyA1 ASP 6 HB2 0.02 0.15 0.25 -0.04 2.71 3.09 1abyA1 ASP 6 HB3 0.03 0.05 0.03 -0.04 2.70 2.78 1abyA1 LYS 7 H 0.00 0.59 -0.05 -0.55 8.42 8.41 1abyA1 LYS 7 HA -0.03 0.02 0.37 -0.75 4.32 3.92 1abyA1 LYS 7 HB2 -0.01 0.06 0.11 -0.04 1.87 2.00 1abyA1 LYS 7 HB3 -0.02 -0.02 0.06 -0.04 1.79 1.76 1abyA1 LYS 7 HG2 0.01 0.21 -0.04 -0.04 1.46 1.60 1abyA1 LYS 7 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.36 1abyA1 LYS 7 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 1abyA1 LYS 7 HD3 0.03 -0.03 -0.14 -0.04 1.68 1.49 1abyA1 LYS 7 HE2 0.02 -0.07 -0.12 -0.04 2.99 2.78 1abyA1 LYS 7 HE3 0.03 0.07 -0.09 -0.04 2.99 2.96 1abyA1 THR 8 H -0.01 0.57 -0.17 -0.55 8.28 8.13 1abyA1 THR 8 HA -0.01 -0.01 0.33 -0.75 4.39 3.96 1abyA1 THR 8 HB 0.00 0.13 0.13 -0.04 4.32 4.54 1abyA1 THR 8 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 1abyA1 ASN 9 H 0.00 0.51 -0.11 -0.55 8.53 8.38 1abyA1 ASN 9 HA 0.02 0.00 0.49 -0.75 4.76 4.52 1abyA1 ASN 9 HB2 0.01 0.12 0.18 -0.04 2.88 3.15 1abyA1 ASN 9 HB3 0.02 -0.07 0.04 -0.04 2.79 2.74 1abyA1 ASN 9 HD21 0.00 -0.06 -0.11 -0.04 7.03 6.81 1abyA1 ASN 9 HD22 0.00 0.06 -0.10 -0.04 7.74 7.66 1abyA1 VAL 10 H -0.03 0.55 -0.18 -0.55 8.24 8.03 1abyA1 VAL 10 HA -0.02 -0.01 0.44 -0.75 4.13 3.79 1abyA1 VAL 10 HB -0.18 0.20 0.28 -0.04 2.12 2.38 1abyA1 VAL 10 HG13 -0.65 -0.02 -0.08 -0.04 0.97 0.18 1abyA1 VAL 10 HG23 -0.10 0.05 0.02 -0.04 0.95 0.89 1abyA1 LYS 11 H -0.06 0.65 0.11 -0.55 8.42 8.57 1abyA1 LYS 11 HA 0.01 -0.00 0.31 -0.75 4.32 3.88 1abyA1 LYS 11 HB2 -0.02 0.10 0.14 -0.04 1.87 2.06 1abyA1 LYS 11 HB3 0.01 -0.02 -0.07 -0.04 1.79 1.66 1abyA1 LYS 11 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 1abyA1 LYS 11 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 1abyA1 LYS 11 HD2 -0.11 0.00 0.10 -0.04 1.69 1.64 1abyA1 LYS 11 HD3 -0.06 0.16 0.06 -0.04 1.68 1.80 1abyA1 LYS 11 HE2 -0.05 0.07 0.08 -0.04 2.99 3.04 1abyA1 LYS 11 HE3 -0.06 -0.05 0.06 -0.04 2.99 2.90 1abyA1 ALA 12 H 0.02 0.46 -0.36 -0.55 8.40 7.98 1abyA1 ALA 12 HA 0.03 0.03 0.51 -0.75 4.34 4.16 1abyA1 ALA 12 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1abyA1 ALA 13 H 0.08 0.55 -0.00 -0.55 8.40 8.48 1abyA1 ALA 13 HA 0.09 0.00 0.48 -0.75 4.34 4.16 1abyA1 ALA 13 HB3 0.16 0.02 0.13 -0.04 1.41 1.67 1abyA1 TRP 14 H 0.27 0.77 -0.01 -0.55 7.97 8.45 1abyA1 TRP 14 HA 0.03 0.00 0.40 -0.75 4.62 4.30 1abyA1 TRP 14 HB2 -0.07 0.02 0.02 -0.04 3.23 3.16 1abyA1 TRP 14 HB3 -0.06 0.08 -0.05 -0.04 3.23 3.17 1abyA1 TRP 14 HD1 -0.03 0.04 -0.11 -0.04 7.22 7.07 1abyA1 TRP 14 HE1 0.00 -0.03 -0.06 -0.04 10.20 10.08 1abyA1 TRP 14 HE3 0.06 0.01 -0.07 -0.04 7.59 7.55 1abyA1 TRP 14 HZ2 0.05 0.05 0.01 -0.04 7.44 7.51 1abyA1 TRP 14 HZ3 0.12 0.02 -0.07 -0.04 7.13 7.16 1abyA1 TRP 14 HH2 0.10 -0.00 -0.03 -0.04 7.19 7.22 1abyA1 GLY 15 H 0.11 0.36 -0.49 -0.55 8.43 7.87 1abyA1 GLY 15 HA2 -0.02 -0.03 0.42 -0.51 4.01 3.87 1abyA1 GLY 15 HA3 0.02 0.09 0.34 -0.51 4.01 3.94 1abyA1 LYS 16 H 0.00 0.44 -0.20 -0.55 8.42 8.11 1abyA1 LYS 16 HA -0.02 -0.00 0.38 -0.75 4.32 3.92 1abyA1 LYS 16 HB2 0.02 -0.01 0.12 -0.04 1.87 1.97 1abyA1 LYS 16 HB3 0.03 0.15 0.17 -0.04 1.79 2.10 1abyA1 LYS 16 HG2 0.04 -0.09 0.01 -0.04 1.46 1.38 1abyA1 LYS 16 HG3 0.04 0.03 -0.17 -0.04 1.46 1.33 1abyA1 LYS 16 HD2 0.01 0.02 0.11 -0.04 1.69 1.79 1abyA1 LYS 16 HD3 0.02 -0.04 0.03 -0.04 1.68 1.66 1abyA1 LYS 16 HE2 0.03 -0.03 0.03 -0.04 2.99 2.98 1abyA1 LYS 16 HE3 0.04 -0.05 0.03 -0.04 2.99 2.96 1abyA1 VAL 17 H -0.17 0.33 -0.31 -0.55 8.24 7.55 1abyA1 VAL 17 HA 0.00 0.01 0.33 -0.75 4.13 3.72 1abyA1 VAL 17 HB -0.92 0.22 0.13 -0.04 2.12 1.51 1abyA1 VAL 17 HG13 -0.61 -0.06 -0.23 -0.04 0.97 0.02 1abyA1 VAL 17 HG23 -0.27 0.08 0.02 -0.04 0.95 0.74 1abyA1 GLY 18 H -0.36 0.42 -0.19 -0.55 8.43 7.76 1abyA1 GLY 18 HA2 -0.23 0.10 0.32 -0.51 4.01 3.69 1abyA1 GLY 18 HA3 -0.24 0.03 0.34 -0.51 4.01 3.64 1abyA1 ALA 19 H -0.38 0.23 0.23 -0.55 8.40 7.93 1abyA1 ALA 19 HA -0.23 0.08 0.53 -0.75 4.34 3.96 1abyA1 ALA 19 HB3 -0.31 0.02 0.15 -0.04 1.41 1.23 1abyA1 HIS 20 H -0.59 0.52 -0.35 -0.55 8.41 7.45 1abyA1 HIS 20 HA -0.41 0.06 0.60 -0.75 4.63 4.13 1abyA1 HIS 20 HB2 -1.04 0.21 0.01 -0.04 3.26 2.40 1abyA1 HIS 20 HB3 -1.38 -0.09 0.10 -0.04 3.20 1.79 1abyA1 HIS 20 HD2 -0.12 0.21 0.11 -0.04 6.97 7.13 1abyA1 HIS 20 HE1 -0.07 -0.02 -0.01 -0.04 7.75 7.61 1abyA1 ALA 21 H -0.40 0.45 -0.48 -0.55 8.40 7.43 1abyA1 ALA 21 HA -0.38 0.05 0.30 -0.75 4.34 3.55 1abyA1 ALA 21 HB3 -0.16 0.03 0.04 -0.04 1.41 1.28 1abyA1 GLY 22 H -0.13 0.23 -0.29 -0.55 8.43 7.69 1abyA1 GLY 22 HA2 0.02 0.02 0.17 -0.51 4.01 3.72 1abyA1 GLY 22 HA3 -0.03 0.09 0.26 -0.51 4.01 3.81 1abyA1 GLU 23 H -0.13 0.19 -0.23 -0.55 8.60 7.88 1abyA1 GLU 23 HA 0.03 0.06 0.62 -0.75 4.29 4.25 1abyA1 GLU 23 HB2 0.05 0.00 0.03 -0.04 2.09 2.13 1abyA1 GLU 23 HB3 0.00 -0.01 0.08 -0.04 1.99 2.02 1abyA1 GLU 23 HG2 -0.08 -0.03 0.10 -0.04 2.34 2.29 1abyA1 GLU 23 HG3 -0.31 0.26 0.15 -0.04 2.34 2.39 1abyA1 TYR 24 H -0.12 0.68 -0.06 -0.55 8.29 8.24 1abyA1 TYR 24 HA -0.06 0.05 0.47 -0.75 4.56 4.26 1abyA1 TYR 24 HB2 -0.06 0.08 0.08 -0.04 3.06 3.12 1abyA1 TYR 24 HB3 -0.03 -0.04 0.00 -0.04 2.98 2.87 1abyA1 TYR 24 HD2 -0.24 -0.08 -0.18 -0.04 7.15 6.60 1abyA1 TYR 24 HE2 -0.45 -0.00 -0.05 -0.04 6.85 6.31 1abyA1 GLY 25 H 0.13 0.50 -0.28 -0.55 8.43 8.23 1abyA1 GLY 25 HA2 0.16 0.03 0.38 -0.51 4.01 4.07 1abyA1 GLY 25 HA3 0.14 0.21 0.26 -0.51 4.01 4.12 1abyA1 ALA 26 H 0.10 0.34 -0.21 -0.55 8.40 8.08 1abyA1 ALA 26 HA 0.10 0.06 0.46 -0.75 4.34 4.20 1abyA1 ALA 26 HB3 0.08 0.04 0.05 -0.04 1.41 1.54 1abyA1 GLU 27 H 0.10 0.34 -0.39 -0.55 8.60 8.11 1abyA1 GLU 27 HA 0.07 0.00 0.45 -0.75 4.29 4.05 1abyA1 GLU 27 HB2 0.10 0.11 0.12 -0.04 2.09 2.39 1abyA1 GLU 27 HB3 0.07 0.13 0.12 -0.04 1.99 2.28 1abyA1 GLU 27 HG2 0.03 -0.02 -0.08 -0.04 2.34 2.22 1abyA1 GLU 27 HG3 0.07 -0.06 0.03 -0.04 2.34 2.35 1abyA1 ALA 28 H 0.06 0.54 -0.08 -0.55 8.40 8.37 1abyA1 ALA 28 HA -0.01 0.13 0.36 -0.75 4.34 4.07 1abyA1 ALA 28 HB3 0.04 0.02 -0.03 -0.04 1.41 1.40 1abyA1 LEU 29 H -0.01 0.41 -0.35 -0.55 8.37 7.88 1abyA1 LEU 29 HA -0.34 0.02 0.31 -0.75 4.35 3.59 1abyA1 LEU 29 HB2 -0.03 0.11 0.12 -0.04 1.64 1.80 1abyA1 LEU 29 HB3 -0.28 -0.04 -0.08 -0.04 1.64 1.20 1abyA1 LEU 29 HG 0.03 0.13 0.01 -0.04 1.64 1.76 1abyA1 LEU 29 HD13 0.13 -0.01 -0.11 -0.04 0.93 0.90 1abyA1 LEU 29 HD23 -0.26 -0.01 -0.07 -0.04 0.89 0.50 1abyA1 GLU 30 H -0.00 0.51 -0.15 -0.55 8.60 8.42 1abyA1 GLU 30 HA 0.14 0.02 0.40 -0.75 4.29 4.10 1abyA1 GLU 30 HB2 0.11 0.05 0.13 -0.04 2.09 2.34 1abyA1 GLU 30 HB3 0.06 0.09 0.15 -0.04 1.99 2.26 1abyA1 GLU 30 HG2 0.08 0.01 -0.14 -0.04 2.34 2.25 1abyA1 GLU 30 HG3 0.16 -0.00 0.01 -0.04 2.34 2.46 1abyA1 ARG 31 H -0.02 0.69 -0.12 -0.55 8.46 8.46 1abyA1 ARG 31 HA -0.04 -0.00 0.36 -0.75 4.34 3.90 1abyA1 ARG 31 HB2 -0.04 0.16 0.16 -0.04 1.90 2.15 1abyA1 ARG 31 HB3 -0.05 -0.06 -0.00 -0.04 1.80 1.64 1abyA1 ARG 31 HG2 -0.04 -0.07 0.03 -0.04 1.67 1.54 1abyA1 ARG 31 HG3 -0.02 0.18 0.06 -0.04 1.67 1.85 1abyA1 ARG 31 HD2 -0.05 0.10 -0.02 -0.04 3.22 3.20 1abyA1 ARG 31 HD3 -0.07 -0.05 -0.02 -0.04 3.22 3.03 1abyA1 MET 32 H -0.11 0.50 -0.31 -0.55 8.47 8.01 1abyA1 MET 32 HA 0.15 -0.01 0.44 -0.75 4.52 4.34 1abyA1 MET 32 HB2 -0.05 0.04 0.05 -0.04 2.15 2.15 1abyA1 MET 32 HB3 -0.39 0.15 0.13 -0.04 2.03 1.88 1abyA1 MET 32 HG2 -0.02 0.02 -0.36 -0.04 2.63 2.23 1abyA1 MET 32 HG3 0.19 -0.06 -0.09 -0.04 2.56 2.57 1abyA1 MET 32 HE3 -0.46 0.01 -0.10 -0.04 2.10 1.51 1abyA1 PHE 33 H -0.25 0.64 -0.04 -0.55 8.34 8.13 1abyA1 PHE 33 HA -0.00 -0.02 0.27 -0.75 4.62 4.12 1abyA1 PHE 33 HB2 -0.04 0.08 0.11 -0.04 3.15 3.25 1abyA1 PHE 33 HB3 -0.04 -0.04 0.01 -0.04 3.06 2.96 1abyA1 PHE 33 HD2 -0.08 -0.04 -0.14 -0.04 7.28 6.99 1abyA1 PHE 33 HE2 -0.33 -0.02 -0.22 -0.04 7.38 6.77 1abyA1 PHE 33 HZ -2.16 -0.02 -0.12 -0.04 7.32 4.98 1abyA1 LEU 34 H 0.04 0.38 -0.53 -0.55 8.37 7.71 1abyA1 LEU 34 HA 0.02 0.08 0.61 -0.75 4.35 4.31 1abyA1 LEU 34 HB2 -0.01 0.15 0.11 -0.04 1.64 1.85 1abyA1 LEU 34 HB3 -0.05 -0.04 -0.04 -0.04 1.64 1.47 1abyA1 LEU 34 HG 0.04 -0.01 -0.07 -0.04 1.64 1.56 1abyA1 LEU 34 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.80 1abyA1 LEU 34 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 1abyA1 SER 35 H -0.17 0.55 0.08 -0.55 8.46 8.37 1abyA1 SER 35 HA -0.30 0.07 0.64 -0.75 4.49 4.14 1abyA1 SER 35 HB2 -1.15 -0.01 0.10 -0.04 3.95 2.84 1abyA1 SER 35 HB3 -1.03 -0.07 0.04 -0.04 3.93 2.83 1abyA1 PHE 36 H -0.11 0.62 -0.02 -0.55 8.34 8.27 1abyA1 PHE 36 HA 0.04 0.15 0.84 -0.75 4.62 4.89 1abyA1 PHE 36 HB2 0.03 0.01 0.20 -0.04 3.15 3.36 1abyA1 PHE 36 HB3 0.04 -0.08 0.10 -0.04 3.06 3.08 1abyA1 PHE 36 HD2 0.02 0.02 0.00 -0.04 7.28 7.28 1abyA1 PHE 36 HE2 0.09 0.01 -0.03 -0.04 7.38 7.41 1abyA1 PHE 36 HZ 0.17 -0.00 -0.04 -0.04 7.32 7.40 1abyA1 PRO 37 HA 0.13 0.20 0.40 -0.51 4.44 4.66 1abyA1 PRO 37 HB2 0.04 -0.03 -0.03 -0.04 2.28 2.21 1abyA1 PRO 37 HB3 0.04 0.13 0.09 -0.04 2.02 2.24 1abyA1 PRO 37 HG2 0.06 -0.08 0.01 -0.04 2.03 1.98 1abyA1 PRO 37 HG3 0.02 0.06 0.01 -0.04 2.03 2.09 1abyA1 PRO 37 HD2 0.06 0.18 0.04 -0.04 3.68 3.91 1abyA1 PRO 37 HD3 -0.00 0.30 -0.39 -0.04 3.65 3.51 1abyA1 THR 38 H 0.13 0.14 -0.37 -0.55 8.28 7.63 1abyA1 THR 38 HA 0.05 0.07 0.35 -0.75 4.39 4.11 1abyA1 THR 38 HB 0.06 0.00 0.05 -0.04 4.32 4.40 1abyA1 THR 38 HG23 0.06 0.01 0.01 -0.04 1.22 1.26 1abyA1 THR 39 H 0.20 0.57 -0.33 -0.55 8.28 8.18 1abyA1 THR 39 HA 0.32 0.03 0.35 -0.75 4.39 4.33 1abyA1 THR 39 HB 0.25 -0.06 0.01 -0.04 4.32 4.48 1abyA1 THR 39 HG23 0.15 0.02 0.03 -0.04 1.22 1.38 1abyA1 LYS 40 H 0.18 0.53 -0.32 -0.55 8.42 8.26 1abyA1 LYS 40 HA -0.01 0.00 0.28 -0.75 4.32 3.84 1abyA1 LYS 40 HB2 -0.02 0.13 0.05 -0.04 1.87 1.99 1abyA1 LYS 40 HB3 -0.15 -0.04 0.05 -0.04 1.79 1.60 1abyA1 LYS 40 HG2 -0.18 -0.10 0.03 -0.04 1.46 1.17 1abyA1 LYS 40 HG3 0.12 0.12 0.18 -0.04 1.46 1.84 1abyA1 LYS 40 HD2 -0.19 -0.08 0.01 -0.04 1.69 1.40 1abyA1 LYS 40 HD3 -0.03 0.06 0.03 -0.04 1.68 1.71 1abyA1 LYS 40 HE2 0.02 0.02 0.10 -0.04 2.99 3.09 1abyA1 LYS 40 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 1abyA1 THR 41 H -0.01 0.39 -0.52 -0.55 8.28 7.60 1abyA1 THR 41 HA -0.12 0.05 0.38 -0.75 4.39 3.94 1abyA1 THR 41 HB -0.23 -0.03 0.10 -0.04 4.32 4.12 1abyA1 THR 41 HG23 -0.07 0.01 0.04 -0.04 1.22 1.15 1abyA1 TYR 42 H 0.10 0.45 -0.30 -0.55 8.29 7.99 1abyA1 TYR 42 HA -0.12 0.15 0.59 -0.75 4.56 4.43 1abyA1 TYR 42 HB2 0.12 0.13 0.05 -0.04 3.06 3.31 1abyA1 TYR 42 HB3 -0.25 -0.05 0.08 -0.04 2.98 2.72 1abyA1 TYR 42 HD2 0.01 0.09 0.03 -0.04 7.15 7.25 1abyA1 TYR 42 HE2 0.02 0.08 -0.03 -0.04 6.85 6.88 1abyA1 PHE 43 H 0.10 0.42 -0.53 -0.55 8.34 7.78 1abyA1 PHE 43 HA -0.16 0.12 0.77 -0.75 4.62 4.60 1abyA1 PHE 43 HB2 -0.38 0.07 0.09 -0.04 3.15 2.88 1abyA1 PHE 43 HB3 -0.55 -0.16 0.12 -0.04 3.06 2.43 1abyA1 PHE 43 HD2 -1.11 -0.01 -0.15 -0.04 7.28 5.98 1abyA1 PHE 43 HE2 -0.46 -0.02 -0.09 -0.04 7.38 6.76 1abyA1 PHE 43 HZ -0.20 -0.02 -0.09 -0.04 7.32 6.97 1abyA1 PRO 44 HA -0.07 0.13 0.47 -0.51 4.44 4.46 1abyA1 PRO 44 HB2 -0.11 -0.02 0.01 -0.04 2.28 2.12 1abyA1 PRO 44 HB3 -0.14 0.08 0.09 -0.04 2.02 2.01 1abyA1 PRO 44 HG2 -0.52 -0.04 -0.04 -0.04 2.03 1.38 1abyA1 PRO 44 HG3 -0.26 0.09 0.01 -0.04 2.03 1.83 1abyA1 PRO 44 HD2 -0.85 0.13 -0.21 -0.04 3.68 2.71 1abyA1 PRO 44 HD3 -0.27 0.37 -0.32 -0.04 3.65 3.39 1abyA1 HIS 45 H -0.38 0.06 -0.32 -0.55 8.41 7.23 1abyA1 HIS 45 HA 0.08 0.16 0.65 -0.75 4.63 4.78 1abyA1 HIS 45 HB2 0.12 -0.03 -0.01 -0.04 3.26 3.30 1abyA1 HIS 45 HB3 0.09 0.02 0.01 -0.04 3.20 3.28 1abyA1 HIS 45 HD2 0.07 0.00 -0.03 -0.04 6.97 6.97 1abyA1 HIS 45 HE1 -0.17 0.14 0.10 -0.04 7.75 7.77 1abyA1 PHE 46 H 0.64 0.18 -0.29 -0.55 8.34 8.32 1abyA1 PHE 46 HA 0.11 0.07 0.50 -0.75 4.62 4.55 1abyA1 PHE 46 HB2 0.12 0.21 -0.03 -0.04 3.15 3.42 1abyA1 PHE 46 HB3 0.03 -0.05 -0.22 -0.04 3.06 2.78 1abyA1 PHE 46 HD2 0.32 -0.10 -0.17 -0.04 7.28 7.30 1abyA1 PHE 46 HE2 0.01 0.01 -0.06 -0.04 7.38 7.30 1abyA1 PHE 46 HZ 0.28 0.01 -0.04 -0.04 7.32 7.54 1abyA1 ASP 47 H 0.09 0.09 0.09 -0.55 8.40 8.12 1abyA1 ASP 47 HA 0.05 0.20 0.70 -0.75 4.63 4.83 1abyA1 ASP 47 HB2 0.01 0.11 0.11 -0.04 2.71 2.91 1abyA1 ASP 47 HB3 0.02 -0.18 0.28 -0.04 2.70 2.78 1abyA1 LEU 48 H 0.00 0.31 0.01 -0.55 8.37 8.14 1abyA1 LEU 48 HA 0.02 0.14 0.74 -0.75 4.35 4.50 1abyA1 LEU 48 HB2 -0.13 0.04 0.03 -0.04 1.64 1.54 1abyA1 LEU 48 HB3 -0.20 0.01 0.10 -0.04 1.64 1.51 1abyA1 LEU 48 HG -0.13 0.10 -0.20 -0.04 1.64 1.36 1abyA1 LEU 48 HD13 -0.78 0.04 -0.01 -0.04 0.93 0.13 1abyA1 LEU 48 HD23 -0.34 -0.01 -0.26 -0.04 0.89 0.24 1abyA1 SER 49 H 0.03 -0.03 -0.38 -0.55 8.46 7.53 1abyA1 SER 49 HA 0.04 0.10 0.42 -0.75 4.49 4.30 1abyA1 SER 49 HB2 0.03 0.04 0.08 -0.04 3.95 4.06 1abyA1 SER 49 HB3 0.02 -0.01 0.07 -0.04 3.93 3.96 1abyA1 HIS 50 H 0.14 0.10 0.14 -0.55 8.41 8.24 1abyA1 HIS 50 HA 0.04 0.07 0.40 -0.75 4.63 4.38 1abyA1 HIS 50 HB2 0.02 0.06 0.13 -0.04 3.26 3.42 1abyA1 HIS 50 HB3 0.02 -0.01 0.11 -0.04 3.20 3.27 1abyA1 HIS 50 HD2 0.01 -0.00 -0.08 -0.04 6.97 6.86 1abyA1 HIS 50 HE1 0.02 0.02 0.00 -0.04 7.75 7.75 1abyA1 GLY 51 H -0.28 0.14 0.15 -0.55 8.43 7.90 1abyA1 GLY 51 HA2 -0.25 0.02 0.32 -0.51 4.01 3.59 1abyA1 GLY 51 HA3 -0.39 0.04 0.26 -0.51 4.01 3.42 1abyA1 SER 52 H -0.02 0.33 -0.53 -0.55 8.46 7.69 1abyA1 SER 52 HA -0.01 0.04 0.31 -0.75 4.49 4.07 1abyA1 SER 52 HB2 0.03 0.13 0.02 -0.04 3.95 4.08 1abyA1 SER 52 HB3 0.06 -0.06 0.08 -0.04 3.93 3.97 1abyA1 ALA 53 H -0.00 0.14 0.22 -0.55 8.40 8.21 1abyA1 ALA 53 HA 0.00 0.21 0.70 -0.75 4.34 4.50 1abyA1 ALA 53 HB3 -0.01 0.03 0.12 -0.04 1.41 1.52 1abyA1 GLN 54 H 0.00 0.10 0.08 -0.55 8.47 8.11 1abyA1 GLN 54 HA -0.04 0.13 0.49 -0.75 4.36 4.18 1abyA1 GLN 54 HB2 -0.09 0.01 0.18 -0.04 2.15 2.21 1abyA1 GLN 54 HB3 -0.03 0.06 0.11 -0.04 2.02 2.11 1abyA1 GLN 54 HG2 -0.79 0.02 -0.02 -0.04 2.40 1.57 1abyA1 GLN 54 HG3 -0.31 0.04 0.07 -0.04 2.39 2.14 1abyA1 GLN 54 HE21 -0.39 0.18 -0.09 -0.04 6.97 6.64 1abyA1 GLN 54 HE22 -0.91 0.00 -0.05 -0.04 7.69 6.69 1abyA1 VAL 55 H 0.09 0.10 -0.29 -0.55 8.24 7.59 1abyA1 VAL 55 HA 0.27 0.09 0.44 -0.75 4.13 4.18 1abyA1 VAL 55 HB 0.10 0.06 -0.02 -0.04 2.12 2.22 1abyA1 VAL 55 HG13 0.14 -0.00 -0.09 -0.04 0.97 0.97 1abyA1 VAL 55 HG23 0.18 0.05 0.00 -0.04 0.95 1.14 1abyA1 LYS 56 H 0.07 0.29 -0.35 -0.55 8.42 7.87 1abyA1 LYS 56 HA 0.07 0.02 0.38 -0.75 4.32 4.04 1abyA1 LYS 56 HB2 0.03 0.11 0.09 -0.04 1.87 2.06 1abyA1 LYS 56 HB3 0.03 -0.03 0.02 -0.04 1.79 1.77 1abyA1 LYS 56 HG2 0.02 0.55 0.19 -0.04 1.46 2.17 1abyA1 LYS 56 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 1abyA1 LYS 56 HD2 0.02 -0.04 0.02 -0.04 1.69 1.64 1abyA1 LYS 56 HD3 0.03 -0.10 -0.04 -0.04 1.68 1.53 1abyA1 LYS 56 HE2 -0.02 -0.06 0.00 -0.04 2.99 2.87 1abyA1 LYS 56 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.84 1abyA1 GLY 57 H 0.08 0.30 -0.39 -0.55 8.43 7.87 1abyA1 GLY 57 HA2 0.06 0.04 0.41 -0.51 4.01 4.01 1abyA1 GLY 57 HA3 0.07 0.09 0.28 -0.51 4.01 3.94 1abyA1 HIS 58 H 0.28 0.51 -0.02 -0.55 8.41 8.64 1abyA1 HIS 58 HA 0.17 0.02 0.43 -0.75 4.63 4.50 1abyA1 HIS 58 HB2 0.45 0.05 0.11 -0.04 3.26 3.83 1abyA1 HIS 58 HB3 0.30 0.05 0.08 -0.04 3.20 3.58 1abyA1 HIS 58 HD2 0.49 0.01 -0.01 -0.04 6.97 7.41 1abyA1 HIS 58 HE1 0.28 0.01 -0.07 -0.04 7.75 7.93 1abyA1 GLY 59 H 0.22 0.57 -0.33 -0.55 8.43 8.34 1abyA1 GLY 59 HA2 0.19 0.05 0.18 -0.51 4.01 3.91 1abyA1 GLY 59 HA3 0.13 0.07 0.07 -0.51 4.01 3.77 1abyA1 LYS 60 H 0.08 0.45 -0.25 -0.55 8.42 8.15 1abyA1 LYS 60 HA 0.06 -0.03 0.45 -0.75 4.32 4.05 1abyA1 LYS 60 HB2 0.04 0.12 0.17 -0.04 1.87 2.17 1abyA1 LYS 60 HB3 0.04 0.14 0.15 -0.04 1.79 2.08 1abyA1 LYS 60 HG2 0.03 -0.02 -0.06 -0.04 1.46 1.37 1abyA1 LYS 60 HG3 0.02 -0.11 0.08 -0.04 1.46 1.42 1abyA1 LYS 60 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1abyA1 LYS 60 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 1abyA1 LYS 60 HE2 -0.00 -0.09 0.01 -0.04 2.99 2.87 1abyA1 LYS 60 HE3 0.02 0.12 0.01 -0.04 2.99 3.10 1abyA1 LYS 61 H 0.02 0.43 -0.18 -0.55 8.42 8.14 1abyA1 LYS 61 HA 0.02 0.01 0.43 -0.75 4.32 4.02 1abyA1 LYS 61 HB2 -0.18 0.13 0.10 -0.04 1.87 1.89 1abyA1 LYS 61 HB3 -0.05 -0.04 0.03 -0.04 1.79 1.70 1abyA1 LYS 61 HG2 0.00 -0.05 0.01 -0.04 1.46 1.38 1abyA1 LYS 61 HG3 0.01 0.27 0.09 -0.04 1.46 1.80 1abyA1 LYS 61 HD2 0.03 -0.03 -0.11 -0.04 1.69 1.54 1abyA1 LYS 61 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.54 1abyA1 LYS 61 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1abyA1 LYS 61 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1abyA1 VAL 62 H 0.00 0.59 -0.21 -0.55 8.24 8.07 1abyA1 VAL 62 HA 0.04 0.04 0.45 -0.75 4.13 3.90 1abyA1 VAL 62 HB 0.13 0.13 0.12 -0.04 2.12 2.46 1abyA1 VAL 62 HG13 0.11 -0.02 -0.11 -0.04 0.97 0.91 1abyA1 VAL 62 HG23 0.14 0.06 -0.03 -0.04 0.95 1.08 1abyA1 ALA 63 H 0.11 0.48 -0.27 -0.55 8.40 8.17 1abyA1 ALA 63 HA 0.28 0.02 0.40 -0.75 4.34 4.29 1abyA1 ALA 63 HB3 0.17 0.03 -0.05 -0.04 1.41 1.52 1abyA1 ASP 64 H 0.09 0.60 -0.10 -0.55 8.40 8.44 1abyA1 ASP 64 HA 0.12 0.01 0.40 -0.75 4.63 4.40 1abyA1 ASP 64 HB2 0.05 0.15 0.13 -0.04 2.71 3.00 1abyA1 ASP 64 HB3 0.06 -0.04 -0.00 -0.04 2.70 2.67 1abyA1 ALA 65 H 0.07 0.36 -0.52 -0.55 8.40 7.76 1abyA1 ALA 65 HA 0.05 0.05 0.54 -0.75 4.34 4.22 1abyA1 ALA 65 HB3 0.03 0.07 0.08 -0.04 1.41 1.55 1abyA1 LEU 66 H 0.04 0.39 -0.19 -0.55 8.37 8.07 1abyA1 LEU 66 HA -0.09 0.05 0.49 -0.75 4.35 4.04 1abyA1 LEU 66 HB2 -0.19 0.14 0.13 -0.04 1.64 1.68 1abyA1 LEU 66 HB3 -0.73 -0.05 0.03 -0.04 1.64 0.85 1abyA1 LEU 66 HG 0.00 0.20 0.06 -0.04 1.64 1.86 1abyA1 LEU 66 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.90 1abyA1 LEU 66 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.72 1abyA1 THR 67 H 0.08 0.40 -0.27 -0.55 8.28 7.94 1abyA1 THR 67 HA -0.03 0.04 0.36 -0.75 4.39 4.00 1abyA1 THR 67 HB 0.14 0.15 0.08 -0.04 4.32 4.65 1abyA1 THR 67 HG23 0.18 -0.01 -0.06 -0.04 1.22 1.29 1abyA1 ASN 68 H 0.05 0.38 -0.31 -0.55 8.53 8.10 1abyA1 ASN 68 HA 0.09 0.02 0.40 -0.75 4.76 4.52 1abyA1 ASN 68 HB2 0.09 0.08 0.17 -0.04 2.88 3.17 1abyA1 ASN 68 HB3 0.07 0.19 0.21 -0.04 2.79 3.22 1abyA1 ASN 68 HD21 0.04 0.17 0.06 -0.04 7.03 7.25 1abyA1 ASN 68 HD22 0.05 -0.04 0.04 -0.04 7.74 7.75 1abyA1 ALA 69 H 0.03 0.52 -0.25 -0.55 8.40 8.15 1abyA1 ALA 69 HA 0.11 0.00 0.15 -0.75 4.34 3.85 1abyA1 ALA 69 HB3 0.11 0.03 0.05 -0.04 1.41 1.56 1abyA1 VAL 70 H -0.11 0.63 -0.20 -0.55 8.24 8.01 1abyA1 VAL 70 HA -0.32 -0.00 0.43 -0.75 4.13 3.48 1abyA1 VAL 70 HB -0.30 0.06 0.13 -0.04 2.12 1.97 1abyA1 VAL 70 HG13 -0.13 -0.02 -0.17 -0.04 0.97 0.61 1abyA1 VAL 70 HG23 -0.90 0.03 -0.01 -0.04 0.95 0.03 1abyA1 ALA 71 H -0.12 0.53 -0.32 -0.55 8.40 7.93 1abyA1 ALA 71 HA -0.15 0.03 0.58 -0.75 4.34 4.04 1abyA1 ALA 71 HB3 -0.28 -0.00 0.12 -0.04 1.41 1.22 1abyA1 HIS 72 H -0.07 0.45 -0.26 -0.55 8.41 7.99 1abyA1 HIS 72 HA 0.01 0.13 0.82 -0.75 4.63 4.83 1abyA1 HIS 72 HB2 0.01 0.05 0.02 -0.04 3.26 3.31 1abyA1 HIS 72 HB3 0.01 -0.09 0.12 -0.04 3.20 3.19 1abyA1 HIS 72 HD2 0.01 -0.02 -0.02 -0.04 6.97 6.89 1abyA1 HIS 72 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 1abyA1 VAL 73 H -0.00 0.29 -0.45 -0.55 8.24 7.53 1abyA1 VAL 73 HA 0.12 0.12 0.27 -0.75 4.13 3.89 1abyA1 VAL 73 HB -0.04 0.23 0.14 -0.04 2.12 2.42 1abyA1 VAL 73 HG13 0.00 -0.03 -0.14 -0.04 0.97 0.76 1abyA1 VAL 73 HG23 0.10 -0.02 0.07 -0.04 0.95 1.06 1abyA1 ASP 74 H 0.05 0.07 -0.53 -0.55 8.40 7.44 1abyA1 ASP 74 HA 0.03 0.16 0.66 -0.75 4.63 4.73 1abyA1 ASP 74 HB2 0.04 -0.00 -0.01 -0.04 2.71 2.69 1abyA1 ASP 74 HB3 0.02 0.01 0.05 -0.04 2.70 2.74 1abyA1 ASP 75 H 0.07 0.57 -0.20 -0.55 8.40 8.29 1abyA1 ASP 75 HA 0.01 0.14 0.51 -0.75 4.63 4.54 1abyA1 ASP 75 HB2 0.02 0.02 -0.12 -0.04 2.71 2.59 1abyA1 ASP 75 HB3 0.01 -0.07 0.21 -0.04 2.70 2.81 1abyA1 MET 76 H 0.02 0.24 -0.12 -0.55 8.47 8.06 1abyA1 MET 76 HA 0.04 0.08 0.31 -0.75 4.52 4.19 1abyA1 MET 76 HB2 0.01 0.09 0.07 -0.04 2.15 2.28 1abyA1 MET 76 HB3 -0.03 0.04 0.03 -0.04 2.03 2.03 1abyA1 MET 76 HG2 -0.10 0.01 -0.17 -0.04 2.63 2.33 1abyA1 MET 76 HG3 -0.05 -0.06 -0.07 -0.04 2.56 2.35 1abyA1 MET 76 HE3 -0.06 0.00 -0.01 -0.04 2.10 1.99 1abyA1 PRO 77 HA -0.04 0.08 0.25 -0.51 4.44 4.22 1abyA1 PRO 77 HB2 -0.03 0.05 -0.06 -0.04 2.28 2.20 1abyA1 PRO 77 HB3 -0.04 0.06 0.06 -0.04 2.02 2.06 1abyA1 PRO 77 HG2 -0.02 -0.03 -0.05 -0.04 2.03 1.89 1abyA1 PRO 77 HG3 -0.02 0.10 0.01 -0.04 2.03 2.08 1abyA1 PRO 77 HD2 -0.01 -0.05 -0.02 -0.04 3.68 3.57 1abyA1 PRO 77 HD3 -0.03 0.17 0.07 -0.04 3.65 3.83 1abyA1 ASN 78 H -0.02 0.14 -0.49 -0.55 8.53 7.62 1abyA1 ASN 78 HA -0.03 0.04 0.40 -0.75 4.76 4.42 1abyA1 ASN 78 HB2 -0.02 -0.03 0.10 -0.04 2.88 2.88 1abyA1 ASN 78 HB3 -0.05 0.05 0.17 -0.04 2.79 2.92 1abyA1 ASN 78 HD21 -0.04 -0.02 -0.03 -0.04 7.03 6.91 1abyA1 ASN 78 HD22 -0.06 0.01 -0.23 -0.04 7.74 7.43 1abyA1 ALA 79 H -0.05 0.47 0.09 -0.55 8.40 8.37 1abyA1 ALA 79 HA -0.11 -0.00 0.37 -0.75 4.34 3.85 1abyA1 ALA 79 HB3 -0.09 0.01 0.07 -0.04 1.41 1.36 1abyA1 LEU 80 H -0.02 0.45 -0.51 -0.55 8.37 7.74 1abyA1 LEU 80 HA -0.00 0.13 0.90 -0.75 4.35 4.62 1abyA1 LEU 80 HB2 -0.04 0.11 -0.10 -0.04 1.64 1.58 1abyA1 LEU 80 HB3 -0.03 -0.10 0.08 -0.04 1.64 1.56 1abyA1 LEU 80 HG -0.00 0.05 -0.13 -0.04 1.64 1.51 1abyA1 LEU 80 HD13 -0.07 -0.01 -0.07 -0.04 0.93 0.73 1abyA1 LEU 80 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 1abyA1 SER 81 H -0.02 0.54 -0.16 -0.55 8.46 8.27 1abyA1 SER 81 HA -0.03 0.09 0.40 -0.75 4.49 4.20 1abyA1 SER 81 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.91 1abyA1 SER 81 HB3 -0.02 0.18 0.25 -0.04 3.93 4.29 1abyA1 ALA 82 H -0.00 0.20 -0.08 -0.55 8.40 7.96 1abyA1 ALA 82 HA 0.01 0.05 0.39 -0.75 4.34 4.03 1abyA1 ALA 82 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1abyA1 LEU 83 H 0.02 0.15 -0.31 -0.55 8.37 7.69 1abyA1 LEU 83 HA 0.11 0.00 0.38 -0.75 4.35 4.09 1abyA1 LEU 83 HB2 0.03 -0.02 0.12 -0.04 1.64 1.74 1abyA1 LEU 83 HB3 0.03 0.09 -0.00 -0.04 1.64 1.72 1abyA1 LEU 83 HG 0.15 -0.01 0.05 -0.04 1.64 1.79 1abyA1 LEU 83 HD13 0.10 -0.01 -0.00 -0.04 0.93 0.97 1abyA1 LEU 83 HD23 0.04 0.01 0.01 -0.04 0.89 0.91 1abyA1 SER 84 H 0.00 0.45 -0.33 -0.55 8.46 8.04 1abyA1 SER 84 HA 0.01 0.07 0.51 -0.75 4.49 4.32 1abyA1 SER 84 HB2 -0.05 0.17 0.24 -0.04 3.95 4.27 1abyA1 SER 84 HB3 -0.08 -0.09 0.05 -0.04 3.93 3.76 1abyA1 ASP 85 H -0.04 0.50 0.09 -0.55 8.40 8.40 1abyA1 ASP 85 HA -0.28 0.03 0.43 -0.75 4.63 4.06 1abyA1 ASP 85 HB2 0.00 0.08 0.18 -0.04 2.71 2.93 1abyA1 ASP 85 HB3 0.04 -0.04 0.05 -0.04 2.70 2.71 1abyA1 LEU 86 H 0.01 0.45 -0.37 -0.55 8.37 7.92 1abyA1 LEU 86 HA -0.03 -0.03 0.48 -0.75 4.35 4.02 1abyA1 LEU 86 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.68 1abyA1 LEU 86 HB3 0.06 0.19 0.20 -0.04 1.64 2.04 1abyA1 LEU 86 HG -0.35 0.02 -0.24 -0.04 1.64 1.03 1abyA1 LEU 86 HD13 -0.07 -0.03 0.03 -0.04 0.93 0.81 1abyA1 LEU 86 HD23 -0.05 -0.00 -0.01 -0.04 0.89 0.79 1abyA1 HIS 87 H 0.21 0.53 0.09 -0.55 8.41 8.68 1abyA1 HIS 87 HA 0.02 -0.04 0.37 -0.75 4.63 4.23 1abyA1 HIS 87 HB2 0.16 0.18 0.18 -0.04 3.26 3.74 1abyA1 HIS 87 HB3 0.34 -0.02 0.04 -0.04 3.20 3.52 1abyA1 HIS 87 HD2 -0.06 -0.02 -0.02 -0.04 6.97 6.82 1abyA1 HIS 87 HE1 0.08 -0.05 0.01 -0.04 7.75 7.75 1abyA1 ALA 88 H -0.12 0.52 -0.21 -0.55 8.40 8.04 1abyA1 ALA 88 HA -1.03 0.07 0.65 -0.75 4.34 3.28 1abyA1 ALA 88 HB3 -0.66 0.03 -0.12 -0.04 1.41 0.62 1abyA1 HIS 89 H -0.30 0.27 0.05 -0.55 8.41 7.88 1abyA1 HIS 89 HA -0.13 0.12 0.65 -0.75 4.63 4.52 1abyA1 HIS 89 HB2 -0.06 0.16 0.25 -0.04 3.26 3.57 1abyA1 HIS 89 HB3 -0.06 -0.07 0.02 -0.04 3.20 3.05 1abyA1 HIS 89 HD2 -0.15 0.04 -0.19 -0.04 6.97 6.62 1abyA1 HIS 89 HE1 -0.04 -0.08 0.03 -0.04 7.75 7.61 1abyA1 LYS 90 H 0.01 0.36 0.24 -0.55 8.42 8.47 1abyA1 LYS 90 HA 0.01 0.08 0.65 -0.75 4.32 4.31 1abyA1 LYS 90 HB2 0.01 -0.07 0.11 -0.04 1.87 1.88 1abyA1 LYS 90 HB3 -0.03 -0.01 0.27 -0.04 1.79 1.98 1abyA1 LYS 90 HG2 -0.01 0.03 -0.19 -0.04 1.46 1.25 1abyA1 LYS 90 HG3 0.00 0.00 0.00 -0.04 1.46 1.43 1abyA1 LYS 90 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 1abyA1 LYS 90 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 1abyA1 LYS 90 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1abyA1 LYS 90 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 1abyA1 LEU 91 H -0.06 0.62 0.14 -0.55 8.37 8.52 1abyA1 LEU 91 HA -0.01 0.02 0.35 -0.75 4.35 3.96 1abyA1 LEU 91 HB2 -0.11 0.01 0.09 -0.04 1.64 1.58 1abyA1 LEU 91 HB3 -0.09 -0.02 -0.03 -0.04 1.64 1.45 1abyA1 LEU 91 HG -0.18 0.02 -0.11 -0.04 1.64 1.33 1abyA1 LEU 91 HD13 -0.50 -0.02 -0.07 -0.04 0.93 0.30 1abyA1 LEU 91 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 1abyA1 ARG 92 H -0.02 0.15 -0.48 -0.55 8.46 7.55 1abyA1 ARG 92 HA 0.00 0.20 0.28 -0.75 4.34 4.06 1abyA1 ARG 92 HB2 0.10 0.11 0.22 -0.04 1.90 2.28 1abyA1 ARG 92 HB3 0.08 -0.14 0.12 -0.04 1.80 1.82 1abyA1 ARG 92 HG2 0.01 0.06 -0.12 -0.04 1.67 1.58 1abyA1 ARG 92 HG3 0.02 0.07 -0.93 -0.04 1.67 0.79 1abyA1 ARG 92 HD2 0.02 0.08 -0.03 -0.04 3.22 3.25 1abyA1 ARG 92 HD3 0.04 -0.10 -0.03 -0.04 3.22 3.09 1abyA1 VAL 93 H 0.18 0.60 0.14 -0.55 8.24 8.60 1abyA1 VAL 93 HA -0.16 0.06 0.54 -0.75 4.13 3.82 1abyA1 VAL 93 HB 0.24 0.03 0.06 -0.04 2.12 2.41 1abyA1 VAL 93 HG13 -0.55 -0.01 -0.24 -0.04 0.97 0.13 1abyA1 VAL 93 HG23 -0.25 -0.00 -0.08 -0.04 0.95 0.58 1abyA1 ASP 94 H 0.12 0.14 0.17 -0.55 8.40 8.29 1abyA1 ASP 94 HA 0.07 0.15 0.35 -0.75 4.63 4.45 1abyA1 ASP 94 HB2 0.15 0.11 0.16 -0.04 2.71 3.09 1abyA1 ASP 94 HB3 0.09 -0.12 0.11 -0.04 2.70 2.74 1abyA1 PRO 95 HA 0.17 0.10 0.35 -0.51 4.44 4.55 1abyA1 PRO 95 HB2 -0.13 -0.03 0.04 -0.04 2.28 2.12 1abyA1 PRO 95 HB3 -0.25 0.06 0.09 -0.04 2.02 1.88 1abyA1 PRO 95 HG2 -0.35 0.05 0.10 -0.04 2.03 1.78 1abyA1 PRO 95 HG3 -0.78 0.16 0.14 -0.04 2.03 1.51 1abyA1 PRO 95 HD2 -0.11 0.04 0.20 -0.04 3.68 3.77 1abyA1 PRO 95 HD3 -0.24 0.25 0.24 -0.04 3.65 3.85 1abyA1 VAL 96 H 0.00 0.12 -0.46 -0.55 8.24 7.35 1abyA1 VAL 96 HA -0.02 0.09 0.36 -0.75 4.13 3.80 1abyA1 VAL 96 HB -0.02 0.02 0.03 -0.04 2.12 2.11 1abyA1 VAL 96 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 1abyA1 VAL 96 HG23 -0.04 0.00 0.00 -0.04 0.95 0.87 1abyA1 ASN 97 H -0.01 0.63 -0.21 -0.55 8.53 8.40 1abyA1 ASN 97 HA -0.09 0.09 0.62 -0.75 4.76 4.62 1abyA1 ASN 97 HB2 -0.30 0.15 -0.01 -0.04 2.88 2.68 1abyA1 ASN 97 HB3 -0.15 -0.03 0.04 -0.04 2.79 2.61 1abyA1 ASN 97 HD21 0.18 -0.04 0.00 -0.04 7.03 7.14 1abyA1 ASN 97 HD22 -0.04 0.42 0.09 -0.04 7.74 8.17 1abyA1 PHE 98 H 0.15 0.42 -0.25 -0.55 8.34 8.11 1abyA1 PHE 98 HA -0.08 0.04 0.41 -0.75 4.62 4.23 1abyA1 PHE 98 HB2 -0.12 0.22 0.09 -0.04 3.15 3.30 1abyA1 PHE 98 HB3 -0.11 -0.04 0.03 -0.04 3.06 2.89 1abyA1 PHE 98 HD2 -0.14 -0.03 -0.02 -0.04 7.28 7.05 1abyA1 PHE 98 HE2 -0.20 0.10 -0.18 -0.04 7.38 7.06 1abyA1 PHE 98 HZ 0.03 0.03 -0.11 -0.04 7.32 7.23 1abyA1 LYS 99 H 0.01 0.26 -0.40 -0.55 8.42 7.74 1abyA1 LYS 99 HA -0.00 0.07 0.38 -0.75 4.32 4.01 1abyA1 LYS 99 HB2 -0.08 0.18 0.02 -0.04 1.87 1.94 1abyA1 LYS 99 HB3 -0.07 -0.01 -0.02 -0.04 1.79 1.64 1abyA1 LYS 99 HG2 -0.04 0.00 -0.03 -0.04 1.46 1.36 1abyA1 LYS 99 HG3 -0.03 0.05 0.00 -0.04 1.46 1.44 1abyA1 LYS 99 HD2 -0.07 0.01 -0.01 -0.04 1.69 1.58 1abyA1 LYS 99 HD3 -0.06 -0.00 -0.02 -0.04 1.68 1.55 1abyA1 LYS 99 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.81 1abyA1 LYS 99 HE3 -0.08 0.02 -0.04 -0.04 2.99 2.85 1abyA1 LEU 100 H -0.13 0.22 -0.41 -0.55 8.37 7.50 1abyA1 LEU 100 HA -0.37 0.09 0.55 -0.75 4.35 3.87 1abyA1 LEU 100 HB2 -0.19 0.11 0.11 -0.04 1.64 1.63 1abyA1 LEU 100 HB3 -0.69 -0.01 0.06 -0.04 1.64 0.96 1abyA1 LEU 100 HG -0.21 0.12 0.18 -0.04 1.64 1.69 1abyA1 LEU 100 HD13 -0.18 -0.01 0.00 -0.04 0.93 0.70 1abyA1 LEU 100 HD23 -0.56 -0.02 -0.09 -0.04 0.89 0.18 1abyA1 LEU 101 H -0.09 0.41 -0.12 -0.55 8.37 8.02 1abyA1 LEU 101 HA -0.03 0.07 0.35 -0.75 4.35 3.98 1abyA1 LEU 101 HB2 -0.11 0.05 0.06 -0.04 1.64 1.61 1abyA1 LEU 101 HB3 -0.06 0.05 0.13 -0.04 1.64 1.73 1abyA1 LEU 101 HG 0.00 -0.02 -0.28 -0.04 1.64 1.30 1abyA1 LEU 101 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.71 1abyA1 LEU 101 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.76 1abyA1 SER 102 H 0.01 0.57 -0.05 -0.55 8.46 8.44 1abyA1 SER 102 HA 0.05 -0.01 0.30 -0.75 4.49 4.07 1abyA1 SER 102 HB2 0.05 0.06 0.02 -0.04 3.95 4.04 1abyA1 SER 102 HB3 0.06 -0.05 -0.05 -0.04 3.93 3.84 1abyA1 HIS 103 H 0.12 0.36 -0.54 -0.55 8.41 7.80 1abyA1 HIS 103 HA 0.07 -0.01 0.40 -0.75 4.63 4.33 1abyA1 HIS 103 HB2 0.00 0.10 0.13 -0.04 3.26 3.46 1abyA1 HIS 103 HB3 0.00 0.19 0.13 -0.04 3.20 3.48 1abyA1 HIS 103 HD2 0.42 0.03 -0.07 -0.04 6.97 7.30 1abyA1 HIS 103 HE1 0.09 -0.01 -0.02 -0.04 7.75 7.77 1abyA1 CYS 104 H 0.05 0.53 -0.15 -0.55 8.50 8.39 1abyA1 CYS 104 HA -0.17 0.00 0.49 -0.75 4.58 4.15 1abyA1 CYS 104 HB2 0.01 0.11 0.15 -0.04 2.97 3.20 1abyA1 CYS 104 HB3 -0.02 -0.04 0.16 -0.04 2.97 3.03 1abyA1 LEU 105 H 0.02 0.41 -0.43 -0.55 8.37 7.82 1abyA1 LEU 105 HA 0.06 0.03 0.49 -0.75 4.35 4.17 1abyA1 LEU 105 HB2 0.06 0.10 0.10 -0.04 1.64 1.86 1abyA1 LEU 105 HB3 0.11 0.02 0.01 -0.04 1.64 1.74 1abyA1 LEU 105 HG 0.17 -0.03 -0.06 -0.04 1.64 1.69 1abyA1 LEU 105 HD13 0.16 -0.02 -0.05 -0.04 0.93 0.98 1abyA1 LEU 105 HD23 0.07 -0.00 -0.13 -0.04 0.89 0.78 1abyA1 LEU 106 H 0.04 0.61 0.05 -0.55 8.37 8.52 1abyA1 LEU 106 HA 0.07 -0.01 0.40 -0.75 4.35 4.06 1abyA1 LEU 106 HB2 0.10 0.14 0.17 -0.04 1.64 2.01 1abyA1 LEU 106 HB3 0.11 -0.00 -0.07 -0.04 1.64 1.63 1abyA1 LEU 106 HG 0.21 -0.02 -0.04 -0.04 1.64 1.75 1abyA1 LEU 106 HD13 0.29 -0.00 -0.04 -0.04 0.93 1.14 1abyA1 LEU 106 HD23 0.44 -0.02 0.01 -0.04 0.89 1.28 1abyA1 VAL 107 H -0.16 0.50 -0.20 -0.55 8.24 7.83 1abyA1 VAL 107 HA -0.21 0.03 0.41 -0.75 4.13 3.61 1abyA1 VAL 107 HB -0.21 0.06 0.10 -0.04 2.12 2.03 1abyA1 VAL 107 HG13 -0.13 -0.01 -0.15 -0.04 0.97 0.64 1abyA1 VAL 107 HG23 -0.29 0.03 0.02 -0.04 0.95 0.67 1abyA1 THR 108 H -0.10 0.34 -0.42 -0.55 8.28 7.55 1abyA1 THR 108 HA -0.11 0.02 0.37 -0.75 4.39 3.92 1abyA1 THR 108 HB -0.02 0.19 0.21 -0.04 4.32 4.65 1abyA1 THR 108 HG23 -0.11 -0.00 -0.09 -0.04 1.22 0.98 1abyA1 LEU 109 H -0.11 0.51 -0.12 -0.55 8.37 8.11 1abyA1 LEU 109 HA -0.15 0.01 0.36 -0.75 4.35 3.82 1abyA1 LEU 109 HB2 -0.03 0.09 0.16 -0.04 1.64 1.82 1abyA1 LEU 109 HB3 -0.05 -0.01 -0.06 -0.04 1.64 1.47 1abyA1 LEU 109 HG 0.17 -0.02 -0.06 -0.04 1.64 1.69 1abyA1 LEU 109 HD13 0.11 0.01 -0.06 -0.04 0.93 0.95 1abyA1 LEU 109 HD23 0.35 0.00 -0.11 -0.04 0.89 1.10 1abyA1 ALA 110 H -0.57 0.66 -0.16 -0.55 8.40 7.78 1abyA1 ALA 110 HA -1.10 -0.01 0.29 -0.75 4.34 2.77 1abyA1 ALA 110 HB3 -0.88 0.02 0.08 -0.04 1.41 0.59 1abyA1 ALA 111 H -0.31 0.49 -0.25 -0.55 8.40 7.79 1abyA1 ALA 111 HA -0.23 0.03 0.43 -0.75 4.34 3.81 1abyA1 ALA 111 HB3 -0.28 -0.01 0.09 -0.04 1.41 1.16 1abyA1 HIS 112 H -0.21 0.35 -0.48 -0.55 8.41 7.53 1abyA1 HIS 112 HA -0.16 0.16 0.98 -0.75 4.63 4.85 1abyA1 HIS 112 HB2 -0.51 0.10 0.09 -0.04 3.26 2.90 1abyA1 HIS 112 HB3 -0.26 -0.08 0.07 -0.04 3.20 2.88 1abyA1 HIS 112 HD2 -0.54 0.23 0.00 -0.04 6.97 6.61 1abyA1 HIS 112 HE1 -0.07 -0.05 -0.03 -0.04 7.75 7.56 1abyA1 LEU 113 H -0.10 0.46 -0.08 -0.55 8.37 8.10 1abyA1 LEU 113 HA 0.03 0.16 0.89 -0.75 4.35 4.67 1abyA1 LEU 113 HB2 0.05 0.04 0.11 -0.04 1.64 1.80 1abyA1 LEU 113 HB3 0.08 -0.19 0.09 -0.04 1.64 1.58 1abyA1 LEU 113 HG 0.01 0.10 -0.09 -0.04 1.64 1.62 1abyA1 LEU 113 HD13 0.12 -0.02 -0.07 -0.04 0.93 0.92 1abyA1 LEU 113 HD23 0.07 0.03 -0.18 -0.04 0.89 0.78 1abyA1 PRO 114 HA 0.01 0.15 0.36 -0.51 4.44 4.44 1abyA1 PRO 114 HB2 0.01 -0.00 -0.00 -0.04 2.28 2.24 1abyA1 PRO 114 HB3 -0.02 0.07 0.06 -0.04 2.02 2.09 1abyA1 PRO 114 HG2 0.01 -0.13 0.09 -0.04 2.03 1.96 1abyA1 PRO 114 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 1abyA1 PRO 114 HD2 0.00 0.33 -0.03 -0.04 3.68 3.94 1abyA1 PRO 114 HD3 -0.04 0.21 -0.30 -0.04 3.65 3.47 1abyA1 ALA 115 H 0.03 0.10 -0.11 -0.55 8.40 7.88 1abyA1 ALA 115 HA 0.04 0.12 0.38 -0.75 4.34 4.12 1abyA1 ALA 115 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 1abyA1 GLU 116 H 0.07 0.04 -0.26 -0.55 8.60 7.90 1abyA1 GLU 116 HA 0.06 0.08 0.50 -0.75 4.29 4.18 1abyA1 GLU 116 HB2 0.10 0.06 0.04 -0.04 2.09 2.25 1abyA1 GLU 116 HB3 0.10 -0.04 0.01 -0.04 1.99 2.02 1abyA1 GLU 116 HG2 0.06 0.04 0.00 -0.04 2.34 2.40 1abyA1 GLU 116 HG3 0.05 -0.01 -0.03 -0.04 2.34 2.31 1abyA1 PHE 117 H 0.21 0.63 -0.13 -0.55 8.34 8.49 1abyA1 PHE 117 HA 0.03 -0.03 0.42 -0.75 4.62 4.29 1abyA1 PHE 117 HB2 -0.02 0.14 0.11 -0.04 3.15 3.34 1abyA1 PHE 117 HB3 -0.02 0.03 0.20 -0.04 3.06 3.23 1abyA1 PHE 117 HD2 -0.04 -0.00 -0.06 -0.04 7.28 7.14 1abyA1 PHE 117 HE2 -0.28 -0.02 -0.04 -0.04 7.38 6.99 1abyA1 PHE 117 HZ -0.52 -0.02 -0.01 -0.04 7.32 6.72 1abyA1 THR 118 H -0.01 0.58 0.31 -0.55 8.28 8.60 1abyA1 THR 118 HA -0.01 0.20 0.44 -0.75 4.39 4.26 1abyA1 THR 118 HB -0.02 -0.05 0.18 -0.04 4.32 4.40 1abyA1 THR 118 HG23 0.02 0.07 0.03 -0.04 1.22 1.30 1abyA1 PRO 119 HA -0.06 0.14 0.49 -0.51 4.44 4.51 1abyA1 PRO 119 HB2 -0.03 0.01 0.08 -0.04 2.28 2.30 1abyA1 PRO 119 HB3 -0.02 0.08 0.11 -0.04 2.02 2.14 1abyA1 PRO 119 HG2 -0.00 0.06 0.11 -0.04 2.03 2.15 1abyA1 PRO 119 HG3 0.01 0.11 0.10 -0.04 2.03 2.21 1abyA1 PRO 119 HD2 -0.02 0.04 0.25 -0.04 3.68 3.91 1abyA1 PRO 119 HD3 -0.01 0.20 0.26 -0.04 3.65 4.06 1abyA1 ALA 120 H -0.04 0.16 -0.09 -0.55 8.40 7.88 1abyA1 ALA 120 HA -0.04 0.12 0.41 -0.75 4.34 4.07 1abyA1 ALA 120 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 1abyA1 VAL 121 H -0.06 0.10 -0.24 -0.55 8.24 7.50 1abyA1 VAL 121 HA -0.00 0.05 0.50 -0.75 4.13 3.92 1abyA1 VAL 121 HB -0.07 0.08 0.16 -0.04 2.12 2.25 1abyA1 VAL 121 HG13 0.08 0.02 -0.08 -0.04 0.97 0.95 1abyA1 VAL 121 HG23 0.01 0.01 0.10 -0.04 0.95 1.03 1abyA1 HIS 122 H -0.20 0.57 -0.23 -0.55 8.41 8.00 1abyA1 HIS 122 HA -0.41 0.01 0.39 -0.75 4.63 3.87 1abyA1 HIS 122 HB2 -1.07 0.13 0.02 -0.04 3.26 2.30 1abyA1 HIS 122 HB3 -0.31 0.12 0.19 -0.04 3.20 3.16 1abyA1 HIS 122 HD2 -0.08 0.01 -0.03 -0.04 6.97 6.82 1abyA1 HIS 122 HE1 0.17 -0.02 -0.04 -0.04 7.75 7.83 1abyA1 ALA 123 H -0.08 0.46 -0.24 -0.55 8.40 7.99 1abyA1 ALA 123 HA -0.11 0.04 0.38 -0.75 4.34 3.90 1abyA1 ALA 123 HB3 -0.07 0.04 0.10 -0.04 1.41 1.44 1abyA1 SER 124 H 0.00 0.42 -0.15 -0.55 8.46 8.19 1abyA1 SER 124 HA 0.04 0.05 0.54 -0.75 4.49 4.36 1abyA1 SER 124 HB2 0.03 0.06 0.11 -0.04 3.95 4.10 1abyA1 SER 124 HB3 0.03 -0.01 0.14 -0.04 3.93 4.04 1abyA1 LEU 125 H 0.09 0.52 -0.29 -0.55 8.37 8.15 1abyA1 LEU 125 HA 0.17 0.02 0.57 -0.75 4.35 4.35 1abyA1 LEU 125 HB2 0.22 0.17 0.17 -0.04 1.64 2.16 1abyA1 LEU 125 HB3 0.25 -0.06 -0.02 -0.04 1.64 1.77 1abyA1 LEU 125 HG 0.15 0.05 -0.02 -0.04 1.64 1.78 1abyA1 LEU 125 HD13 0.32 -0.01 -0.09 -0.04 0.93 1.11 1abyA1 LEU 125 HD23 0.19 -0.02 0.00 -0.04 0.89 1.02 1abyA1 ASP 126 H 0.14 0.54 -0.09 -0.55 8.40 8.44 1abyA1 ASP 126 HA 0.14 -0.02 0.32 -0.75 4.63 4.31 1abyA1 ASP 126 HB2 0.16 0.06 0.11 -0.04 2.71 3.00 1abyA1 ASP 126 HB3 0.04 0.12 0.12 -0.04 2.70 2.93 1abyA1 LYS 127 H 0.08 0.31 -0.42 -0.55 8.42 7.83 1abyA1 LYS 127 HA 0.03 0.08 0.43 -0.75 4.32 4.11 1abyA1 LYS 127 HB2 0.07 0.03 0.08 -0.04 1.87 2.01 1abyA1 LYS 127 HB3 0.04 -0.00 -0.04 -0.04 1.79 1.74 1abyA1 LYS 127 HG2 0.02 -0.01 0.00 -0.04 1.46 1.43 1abyA1 LYS 127 HG3 0.03 0.33 0.12 -0.04 1.46 1.90 1abyA1 LYS 127 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 1abyA1 LYS 127 HD3 0.03 -0.12 0.03 -0.04 1.68 1.58 1abyA1 LYS 127 HE2 0.03 -0.07 -0.14 -0.04 2.99 2.77 1abyA1 LYS 127 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.93 1abyA1 PHE 128 H 0.20 0.43 -0.12 -0.55 8.34 8.30 1abyA1 PHE 128 HA -0.02 0.01 0.42 -0.75 4.62 4.27 1abyA1 PHE 128 HB2 -0.01 0.05 0.16 -0.04 3.15 3.31 1abyA1 PHE 128 HB3 -0.00 0.12 0.24 -0.04 3.06 3.37 1abyA1 PHE 128 HD2 -0.07 0.02 -0.01 -0.04 7.28 7.18 1abyA1 PHE 128 HE2 -0.22 0.05 -0.12 -0.04 7.38 7.06 1abyA1 PHE 128 HZ -0.22 -0.03 -0.19 -0.04 7.32 6.83 1abyA1 LEU 129 H 0.12 0.66 -0.06 -0.55 8.37 8.55 1abyA1 LEU 129 HA -0.31 -0.04 0.35 -0.75 4.35 3.60 1abyA1 LEU 129 HB2 0.07 0.14 0.06 -0.04 1.64 1.87 1abyA1 LEU 129 HB3 0.00 -0.07 0.02 -0.04 1.64 1.55 1abyA1 LEU 129 HG 0.20 0.04 0.03 -0.04 1.64 1.87 1abyA1 LEU 129 HD13 0.14 -0.00 -0.04 -0.04 0.93 0.98 1abyA1 LEU 129 HD23 -0.03 -0.02 -0.00 -0.04 0.89 0.79 1abyA1 ALA 130 H -0.04 0.37 -0.58 -0.55 8.40 7.60 1abyA1 ALA 130 HA -0.08 -0.01 0.46 -0.75 4.34 3.95 1abyA1 ALA 130 HB3 -0.04 0.04 0.11 -0.04 1.41 1.48 1abyA1 SER 131 H -0.15 0.54 -0.13 -0.55 8.46 8.17 1abyA1 SER 131 HA -0.11 0.03 0.51 -0.75 4.49 4.16 1abyA1 SER 131 HB2 -0.21 0.09 0.21 -0.04 3.95 4.00 1abyA1 SER 131 HB3 -0.10 -0.08 0.02 -0.04 3.93 3.73 1abyA1 VAL 132 H -0.44 0.61 0.03 -0.55 8.24 7.89 1abyA1 VAL 132 HA -0.26 -0.01 0.33 -0.75 4.13 3.44 1abyA1 VAL 132 HB -0.34 0.11 0.10 -0.04 2.12 1.94 1abyA1 VAL 132 HG13 -0.18 -0.01 -0.12 -0.04 0.97 0.62 1abyA1 VAL 132 HG23 -0.91 0.04 -0.04 -0.04 0.95 -0.00 1abyA1 SER 133 H -0.19 0.47 -0.36 -0.55 8.46 7.83 1abyA1 SER 133 HA -0.28 -0.02 0.26 -0.75 4.49 3.70 1abyA1 SER 133 HB2 -0.14 0.15 0.09 -0.04 3.95 4.00 1abyA1 SER 133 HB3 -0.19 -0.06 -0.04 -0.04 3.93 3.59 1abyA1 THR 134 H -0.19 0.49 -0.18 -0.55 8.28 7.86 1abyA1 THR 134 HA -0.22 -0.00 0.32 -0.75 4.39 3.73 1abyA1 THR 134 HB -0.13 0.11 0.22 -0.04 4.32 4.48 1abyA1 THR 134 HG23 -0.11 -0.02 -0.06 -0.04 1.22 0.99 1abyA1 VAL 135 H -0.17 0.62 -0.25 -0.55 8.24 7.89 1abyA1 VAL 135 HA -0.10 -0.02 0.31 -0.75 4.13 3.55 1abyA1 VAL 135 HB -0.13 0.19 0.09 -0.04 2.12 2.23 1abyA1 VAL 135 HG13 -0.07 -0.02 -0.27 -0.04 0.97 0.56 1abyA1 VAL 135 HG23 -0.08 -0.01 -0.06 -0.04 0.95 0.76 1abyA1 LEU 136 H -0.24 0.54 -0.10 -0.55 8.37 8.03 1abyA1 LEU 136 HA -0.09 0.02 0.50 -0.75 4.35 4.02 1abyA1 LEU 136 HB2 -0.36 0.03 0.00 -0.04 1.64 1.27 1abyA1 LEU 136 HB3 -0.09 -0.05 0.06 -0.04 1.64 1.52 1abyA1 LEU 136 HG -0.15 0.25 -0.06 -0.04 1.64 1.65 1abyA1 LEU 136 HD13 -0.08 -0.03 -0.08 -0.04 0.93 0.70 1abyA1 LEU 136 HD23 -0.08 -0.07 -0.19 -0.04 0.89 0.51 1abyA1 THR 137 H -0.29 0.39 -0.54 -0.55 8.28 7.30 1abyA1 THR 137 HA -0.01 0.14 0.75 -0.75 4.39 4.51 1abyA1 THR 137 HB -0.59 0.34 0.03 -0.04 4.32 4.05 1abyA1 THR 137 HG23 -0.38 -0.03 0.01 -0.04 1.22 0.79 1abyA1 SER 138 H -0.08 0.24 -0.26 -0.55 8.46 7.82 1abyA1 SER 138 HA -0.05 0.04 0.31 -0.75 4.49 4.04 1abyA1 SER 138 HB2 -0.04 -0.09 0.01 -0.04 3.95 3.79 1abyA1 SER 138 HB3 -0.07 0.11 0.14 -0.04 3.93 4.06 1abyA1 LYS 139 H -0.03 0.14 -0.07 -0.55 8.42 7.91 1abyA1 LYS 139 HA 0.03 0.10 0.51 -0.75 4.32 4.20 1abyA1 LYS 139 HB2 -0.20 0.00 0.06 -0.04 1.87 1.68 1abyA1 LYS 139 HB3 -0.01 0.01 0.16 -0.04 1.79 1.92 1abyA1 LYS 139 HG2 0.00 0.00 -0.02 -0.04 1.46 1.40 1abyA1 LYS 139 HG3 -0.04 -0.03 0.01 -0.04 1.46 1.36 1abyA1 LYS 139 HD2 0.02 -0.01 0.01 -0.04 1.69 1.68 1abyA1 LYS 139 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.61 1abyA1 LYS 139 HE2 -0.05 0.04 0.03 -0.04 2.99 2.97 1abyA1 LYS 139 HE3 -0.12 0.00 -0.06 -0.04 2.99 2.77 1abyA1 TYR 140 H 0.21 0.43 -0.58 -0.55 8.29 7.81 1abyA1 TYR 140 HA 0.03 0.13 0.46 -0.75 4.56 4.42 1abyA1 TYR 140 HB2 -0.04 0.15 0.05 -0.04 3.06 3.18 1abyA1 TYR 140 HB3 0.00 -0.32 0.19 -0.04 2.98 2.81 1abyA1 TYR 140 HD2 -0.04 -0.05 -0.25 -0.04 7.15 6.77 1abyA1 TYR 140 HE2 -0.02 0.10 -0.10 -0.04 6.85 6.79 1abyA1 ARG 141 H 0.22 0.11 0.06 -0.55 8.46 8.29 1abyA1 ARG 141 HA 0.06 0.07 0.52 -0.75 4.34 4.24 1abyA1 ARG 141 HB2 0.08 -0.00 0.13 -0.04 1.90 2.07 1abyA1 ARG 141 HB3 0.07 -0.03 0.20 -0.04 1.80 2.00 1abyA1 ARG 141 HG2 0.04 0.09 -0.14 -0.04 1.67 1.61 1abyA1 ARG 141 HG3 0.03 -0.02 0.02 -0.04 1.67 1.67 1abyA1 ARG 141 HD2 0.04 -0.03 -0.07 -0.04 3.22 3.12 1abyA1 ARG 141 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.18 1abyA1 GLY 142 H 0.05 0.28 0.26 -0.55 8.43 8.47 1abyA1 GLY 142 HA2 0.02 0.17 0.78 -0.51 4.01 4.47 1abyA1 GLY 142 HA3 0.03 0.01 0.24 -0.51 4.01 3.79 1abyA1 VAL 143 H 0.01 0.10 0.06 -0.55 8.24 7.86 1abyA1 VAL 143 HA 0.01 -0.04 0.38 -0.75 4.13 3.73 1abyA1 VAL 143 HB 0.01 0.00 -0.09 -0.04 2.12 2.00 1abyA1 VAL 143 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 1abyA1 VAL 143 HG23 0.01 0.00 -0.16 -0.04 0.95 0.76 1abyA1 LEU 144 H 0.02 0.16 0.06 -0.55 8.37 8.06 1abyA1 LEU 144 HA 0.04 0.11 0.70 -0.75 4.35 4.46 1abyA1 LEU 144 HB2 0.05 0.02 0.17 -0.04 1.64 1.84 1abyA1 LEU 144 HB3 0.07 -0.03 0.01 -0.04 1.64 1.65 1abyA1 LEU 144 HG 0.05 -0.01 -0.10 -0.04 1.64 1.54 1abyA1 LEU 144 HD13 0.18 0.02 0.00 -0.04 0.93 1.09 1abyA1 LEU 144 HD23 0.12 0.01 -0.20 -0.04 0.89 0.78 1abyA1 SER 145 H 0.02 0.25 0.12 -0.55 8.46 8.31 1abyA1 SER 145 HA 0.01 0.19 0.54 -0.75 4.49 4.48 1abyA1 SER 145 HB2 0.00 0.05 0.14 -0.04 3.95 4.10 1abyA1 SER 145 HB3 0.01 0.18 0.12 -0.04 3.93 4.19 1abyA1 PRO 146 HA 0.01 0.09 0.36 -0.51 4.44 4.39 1abyA1 PRO 146 HB2 0.00 0.05 0.01 -0.04 2.28 2.30 1abyA1 PRO 146 HB3 0.00 0.08 0.13 -0.04 2.02 2.19 1abyA1 PRO 146 HG2 0.00 -0.02 0.07 -0.04 2.03 2.05 1abyA1 PRO 146 HG3 0.00 0.10 0.09 -0.04 2.03 2.17 1abyA1 PRO 146 HD2 0.00 0.10 0.25 -0.04 3.68 3.99 1abyA1 PRO 146 HD3 0.00 0.20 0.20 -0.04 3.65 4.02 1abyA1 ALA 147 H 0.01 0.09 -0.43 -0.55 8.40 7.52 1abyA1 ALA 147 HA 0.00 0.11 0.50 -0.75 4.34 4.21 1abyA1 ALA 147 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 1abyA1 ASP 148 H 0.01 0.23 -0.09 -0.55 8.40 8.01 1abyA1 ASP 148 HA 0.02 0.05 0.48 -0.75 4.63 4.43 1abyA1 ASP 148 HB2 0.04 0.08 0.09 -0.04 2.71 2.88 1abyA1 ASP 148 HB3 0.05 0.06 0.07 -0.04 2.70 2.83 1abyA1 LYS 149 H 0.02 0.46 -0.21 -0.55 8.42 8.14 1abyA1 LYS 149 HA 0.01 0.03 0.28 -0.75 4.32 3.88 1abyA1 LYS 149 HB2 0.01 0.18 0.04 -0.04 1.87 2.06 1abyA1 LYS 149 HB3 0.01 -0.00 -0.04 -0.04 1.79 1.72 1abyA1 LYS 149 HG2 0.03 0.05 -0.23 -0.04 1.46 1.26 1abyA1 LYS 149 HG3 0.02 -0.07 -0.17 -0.04 1.46 1.20 1abyA1 LYS 149 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 1abyA1 LYS 149 HD3 0.04 -0.01 -0.07 -0.04 1.68 1.60 1abyA1 LYS 149 HE2 0.03 -0.02 -0.12 -0.04 2.99 2.84 1abyA1 LYS 149 HE3 0.03 0.21 -0.06 -0.04 2.99 3.13 1abyA1 THR 150 H 0.00 0.32 -0.42 -0.55 8.28 7.63 1abyA1 THR 150 HA 0.00 0.04 0.47 -0.75 4.39 4.15 1abyA1 THR 150 HB 0.00 0.14 0.19 -0.04 4.32 4.61 1abyA1 THR 150 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 1abyA1 ASN 151 H 0.00 0.47 -0.03 -0.55 8.53 8.44 1abyA1 ASN 151 HA 0.01 -0.01 0.30 -0.75 4.76 4.31 1abyA1 ASN 151 HB2 0.01 0.08 0.21 -0.04 2.88 3.13 1abyA1 ASN 151 HB3 0.01 -0.02 0.02 -0.04 2.79 2.76 1abyA1 ASN 151 HD21 -0.00 -0.09 -0.15 -0.04 7.03 6.75 1abyA1 ASN 151 HD22 0.01 -0.06 -0.03 -0.04 7.74 7.61 1abyA1 VAL 152 H -0.02 0.74 -0.13 -0.55 8.24 8.27 1abyA1 VAL 152 HA -0.04 0.01 0.40 -0.75 4.13 3.75 1abyA1 VAL 152 HB -0.18 0.11 0.06 -0.04 2.12 2.07 1abyA1 VAL 152 HG13 -0.88 -0.02 -0.04 -0.04 0.97 -0.00 1abyA1 VAL 152 HG23 -0.08 0.01 -0.07 -0.04 0.95 0.78 1abyA1 LYS 153 H -0.02 0.49 -0.24 -0.55 8.42 8.10 1abyA1 LYS 153 HA 0.07 0.00 0.55 -0.75 4.32 4.19 1abyA1 LYS 153 HB2 0.00 0.27 0.27 -0.04 1.87 2.37 1abyA1 LYS 153 HB3 0.03 -0.04 0.03 -0.04 1.79 1.76 1abyA1 LYS 153 HG2 0.04 -0.07 0.04 -0.04 1.46 1.43 1abyA1 LYS 153 HG3 -0.01 -0.00 -0.00 -0.04 1.46 1.40 1abyA1 LYS 153 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1abyA1 LYS 153 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 1abyA1 LYS 153 HE2 -0.01 0.23 0.02 -0.04 2.99 3.19 1abyA1 LYS 153 HE3 0.00 -0.07 -0.02 -0.04 2.99 2.86 1abyA1 ALA 154 H 0.03 0.86 0.10 -0.55 8.40 8.84 1abyA1 ALA 154 HA 0.03 0.01 0.37 -0.75 4.34 4.00 1abyA1 ALA 154 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 1abyA1 ALA 155 H 0.08 0.17 -0.71 -0.55 8.40 7.40 1abyA1 ALA 155 HA 0.07 0.17 0.87 -0.75 4.34 4.69 1abyA1 ALA 155 HB3 0.12 0.01 0.02 -0.04 1.41 1.52 1abyA1 TRP 156 H 0.23 0.68 0.15 -0.55 7.97 8.49 1abyA1 TRP 156 HA 0.02 0.02 0.40 -0.75 4.62 4.30 1abyA1 TRP 156 HB2 -0.10 0.13 0.21 -0.04 3.23 3.43 1abyA1 TRP 156 HB3 -0.06 0.00 0.15 -0.04 3.23 3.28 1abyA1 TRP 156 HD1 -0.01 0.02 -0.06 -0.04 7.22 7.13 1abyA1 TRP 156 HE1 0.02 -0.02 0.05 -0.04 10.20 10.21 1abyA1 TRP 156 HE3 0.02 0.04 -0.01 -0.04 7.59 7.60 1abyA1 TRP 156 HZ2 0.05 0.08 0.05 -0.04 7.44 7.58 1abyA1 TRP 156 HZ3 0.09 0.01 -0.04 -0.04 7.13 7.16 1abyA1 TRP 156 HH2 0.09 -0.04 -0.01 -0.04 7.19 7.18 1abyA1 GLY 157 H 0.12 0.57 -0.16 -0.55 8.43 8.42 1abyA1 GLY 157 HA2 0.03 -0.02 0.41 -0.51 4.01 3.92 1abyA1 GLY 157 HA3 0.03 0.12 0.29 -0.51 4.01 3.94 1abyA1 LYS 158 H -0.01 0.19 -0.61 -0.55 8.42 7.44 1abyA1 LYS 158 HA -0.05 0.02 0.22 -0.75 4.32 3.75 1abyA1 LYS 158 HB2 0.00 0.06 0.08 -0.04 1.87 1.96 1abyA1 LYS 158 HB3 0.01 0.13 0.06 -0.04 1.79 1.94 1abyA1 LYS 158 HG2 0.01 -0.04 0.06 -0.04 1.46 1.45 1abyA1 LYS 158 HG3 -0.00 0.00 0.14 -0.04 1.46 1.56 1abyA1 LYS 158 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.61 1abyA1 LYS 158 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.61 1abyA1 LYS 158 HE2 -0.01 -0.02 0.04 -0.04 2.99 2.95 1abyA1 LYS 158 HE3 -0.05 0.05 0.06 -0.04 2.99 3.01 1abyA1 VAL 159 H -0.23 0.35 -1.04 -0.55 8.24 6.77 1abyA1 VAL 159 HA -0.14 0.10 0.63 -0.75 4.13 3.96 1abyA1 VAL 159 HB -0.87 0.15 0.24 -0.04 2.12 1.59 1abyA1 VAL 159 HG13 -0.58 -0.07 -0.25 -0.04 0.97 0.03 1abyA1 VAL 159 HG23 -0.50 0.03 -0.01 -0.04 0.95 0.43 1abyA1 GLY 160 H -0.36 0.33 0.15 -0.55 8.43 8.00 1abyA1 GLY 160 HA2 -0.15 0.09 0.38 -0.51 4.01 3.83 1abyA1 GLY 160 HA3 -0.20 0.10 0.63 -0.51 4.01 4.03 1abyA1 ALA 161 H -0.23 0.29 0.20 -0.55 8.40 8.11 1abyA1 ALA 161 HA -0.08 0.12 0.72 -0.75 4.34 4.35 1abyA1 ALA 161 HB3 -0.09 0.03 0.14 -0.04 1.41 1.44 1abyA1 HIS 162 H -0.25 0.29 -0.61 -0.55 8.41 7.29 1abyA1 HIS 162 HA -0.36 0.14 0.75 -0.75 4.63 4.40 1abyA1 HIS 162 HB2 -0.55 0.29 0.02 -0.04 3.26 2.98 1abyA1 HIS 162 HB3 -1.28 -0.03 0.12 -0.04 3.20 1.97 1abyA1 HIS 162 HD2 -0.13 0.08 0.03 -0.04 6.97 6.90 1abyA1 HIS 162 HE1 -0.10 -0.01 -0.04 -0.04 7.75 7.56 1abyA1 ALA 163 H -0.21 0.26 -0.44 -0.55 8.40 7.46 1abyA1 ALA 163 HA -0.32 0.13 0.44 -0.75 4.34 3.84 1abyA1 ALA 163 HB3 -0.07 0.04 0.06 -0.04 1.41 1.40 1abyA1 GLY 164 H -0.04 0.21 -0.09 -0.55 8.43 7.97 1abyA1 GLY 164 HA2 0.05 0.11 0.34 -0.51 4.01 4.00 1abyA1 GLY 164 HA3 0.01 0.10 0.23 -0.51 4.01 3.84 1abyA1 GLU 165 H -0.11 0.05 -0.67 -0.55 8.60 7.32 1abyA1 GLU 165 HA -0.00 0.07 0.39 -0.75 4.29 3.99 1abyA1 GLU 165 HB2 -0.16 0.01 0.04 -0.04 2.09 1.94 1abyA1 GLU 165 HB3 -0.37 0.14 0.03 -0.04 1.99 1.76 1abyA1 GLU 165 HG2 0.06 -0.02 -0.16 -0.04 2.34 2.17 1abyA1 GLU 165 HG3 -0.09 -0.02 0.00 -0.04 2.34 2.19 1abyA1 TYR 166 H -0.08 0.42 -0.21 -0.55 8.29 7.87 1abyA1 TYR 166 HA 0.03 0.06 0.54 -0.75 4.56 4.44 1abyA1 TYR 166 HB2 -0.05 0.05 0.19 -0.04 3.06 3.21 1abyA1 TYR 166 HB3 0.01 -0.05 0.00 -0.04 2.98 2.90 1abyA1 TYR 166 HD2 -0.06 -0.08 -0.18 -0.04 7.15 6.78 1abyA1 TYR 166 HE2 -0.26 0.02 -0.03 -0.04 6.85 6.53 1abyA1 GLY 167 H 0.13 0.72 0.01 -0.55 8.43 8.74 1abyA1 GLY 167 HA2 0.13 0.02 0.40 -0.51 4.01 4.04 1abyA1 GLY 167 HA3 0.12 0.17 0.37 -0.51 4.01 4.15 1abyA1 ALA 168 H 0.08 0.34 -0.52 -0.55 8.40 7.77 1abyA1 ALA 168 HA 0.07 0.08 0.58 -0.75 4.34 4.31 1abyA1 ALA 168 HB3 0.07 0.05 0.04 -0.04 1.41 1.53 1abyA1 GLU 169 H 0.08 0.32 -0.23 -0.55 8.60 8.24 1abyA1 GLU 169 HA 0.00 0.01 0.49 -0.75 4.29 4.04 1abyA1 GLU 169 HB2 0.08 0.07 0.13 -0.04 2.09 2.33 1abyA1 GLU 169 HB3 0.05 0.12 0.13 -0.04 1.99 2.25 1abyA1 GLU 169 HG2 -0.08 -0.02 -0.02 -0.04 2.34 2.18 1abyA1 GLU 169 HG3 -0.04 -0.05 0.07 -0.04 2.34 2.28 1abyA1 ALA 170 H 0.03 0.31 -0.37 -0.55 8.40 7.82 1abyA1 ALA 170 HA -0.05 0.12 0.41 -0.75 4.34 4.07 1abyA1 ALA 170 HB3 0.02 0.05 0.02 -0.04 1.41 1.45 1abyA1 LEU 171 H -0.04 0.40 -0.17 -0.55 8.37 8.01 1abyA1 LEU 171 HA -0.37 0.03 0.32 -0.75 4.35 3.57 1abyA1 LEU 171 HB2 -0.03 0.12 0.20 -0.04 1.64 1.89 1abyA1 LEU 171 HB3 -0.25 -0.04 0.03 -0.04 1.64 1.34 1abyA1 LEU 171 HG -0.03 0.14 0.14 -0.04 1.64 1.84 1abyA1 LEU 171 HD13 0.12 -0.02 -0.04 -0.04 0.93 0.95 1abyA1 LEU 171 HD23 -0.13 -0.02 -0.03 -0.04 0.89 0.68 1abyA1 GLU 172 H -0.05 0.41 -0.24 -0.55 8.60 8.18 1abyA1 GLU 172 HA 0.14 0.06 0.39 -0.75 4.29 4.12 1abyA1 GLU 172 HB2 0.04 0.02 0.09 -0.04 2.09 2.20 1abyA1 GLU 172 HB3 -0.04 0.07 0.09 -0.04 1.99 2.07 1abyA1 GLU 172 HG2 -0.07 0.02 -0.22 -0.04 2.34 2.03 1abyA1 GLU 172 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 1abyA1 ARG 173 H -0.08 0.41 -0.31 -0.55 8.46 7.94 1abyA1 ARG 173 HA -0.07 0.01 0.43 -0.75 4.34 3.96 1abyA1 ARG 173 HB2 -0.08 0.15 0.18 -0.04 1.90 2.11 1abyA1 ARG 173 HB3 -0.08 -0.06 0.05 -0.04 1.80 1.67 1abyA1 ARG 173 HG2 -0.10 -0.07 0.05 -0.04 1.67 1.50 1abyA1 ARG 173 HG3 -0.09 0.15 0.14 -0.04 1.67 1.83 1abyA1 ARG 173 HD2 -0.12 0.07 0.02 -0.04 3.22 3.15 1abyA1 ARG 173 HD3 -0.14 -0.07 0.00 -0.04 3.22 2.98 1abyA1 MET 174 H -0.13 0.42 -0.37 -0.55 8.47 7.84 1abyA1 MET 174 HA 0.23 0.02 0.44 -0.75 4.52 4.46 1abyA1 MET 174 HB2 -0.05 0.02 -0.01 -0.04 2.15 2.06 1abyA1 MET 174 HB3 -0.37 0.16 0.09 -0.04 2.03 1.86 1abyA1 MET 174 HG2 0.06 0.05 -0.34 -0.04 2.63 2.36 1abyA1 MET 174 HG3 0.17 -0.06 -0.11 -0.04 2.56 2.52 1abyA1 MET 174 HE3 -0.22 0.01 -0.09 -0.04 2.10 1.76 1abyA1 PHE 175 H -0.26 0.54 -0.04 -0.55 8.34 8.04 1abyA1 PHE 175 HA 0.07 0.05 0.30 -0.75 4.62 4.29 1abyA1 PHE 175 HB2 -0.01 0.05 0.11 -0.04 3.15 3.26 1abyA1 PHE 175 HB3 0.01 -0.04 -0.05 -0.04 3.06 2.94 1abyA1 PHE 175 HD2 0.01 -0.02 -0.13 -0.04 7.28 7.10 1abyA1 PHE 175 HE2 -0.05 -0.02 -0.14 -0.04 7.38 7.12 1abyA1 PHE 175 HZ -1.50 -0.03 -0.07 -0.04 7.32 5.68 1abyA1 LEU 176 H 0.07 0.46 -0.32 -0.55 8.37 8.04 1abyA1 LEU 176 HA 0.03 0.05 0.46 -0.75 4.35 4.14 1abyA1 LEU 176 HB2 -0.01 0.21 0.13 -0.04 1.64 1.93 1abyA1 LEU 176 HB3 -0.05 0.00 -0.07 -0.04 1.64 1.49 1abyA1 LEU 176 HG -0.03 -0.04 -0.02 -0.04 1.64 1.50 1abyA1 LEU 176 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 1abyA1 LEU 176 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 1abyA1 SER 177 H -0.11 0.45 -0.13 -0.55 8.46 8.12 1abyA1 SER 177 HA -0.29 0.02 0.46 -0.75 4.49 3.92 1abyA1 SER 177 HB2 -0.60 0.03 0.17 -0.04 3.95 3.51 1abyA1 SER 177 HB3 -0.85 -0.09 0.05 -0.04 3.93 3.00 1abyA1 PHE 178 H -0.06 0.73 -0.14 -0.55 8.34 8.32 1abyA1 PHE 178 HA 0.05 0.15 0.87 -0.75 4.62 4.93 1abyA1 PHE 178 HB2 0.06 0.04 0.19 -0.04 3.15 3.40 1abyA1 PHE 178 HB3 0.06 -0.11 0.06 -0.04 3.06 3.02 1abyA1 PHE 178 HD2 0.03 0.01 0.02 -0.04 7.28 7.30 1abyA1 PHE 178 HE2 0.08 -0.01 -0.04 -0.04 7.38 7.38 1abyA1 PHE 178 HZ 0.10 -0.01 -0.04 -0.04 7.32 7.34 1abyA1 PRO 179 HA 0.13 0.23 0.42 -0.51 4.44 4.70 1abyA1 PRO 179 HB2 0.06 -0.05 0.05 -0.04 2.28 2.29 1abyA1 PRO 179 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 1abyA1 PRO 179 HG2 0.02 -0.01 0.04 -0.04 2.03 2.05 1abyA1 PRO 179 HG3 0.02 0.23 -0.01 -0.04 2.03 2.23 1abyA1 PRO 179 HD2 0.08 -0.01 0.15 -0.04 3.68 3.86 1abyA1 PRO 179 HD3 -0.02 0.47 -0.40 -0.04 3.65 3.65 1abyA1 THR 180 H 0.14 0.16 -0.20 -0.55 8.28 7.82 1abyA1 THR 180 HA 0.06 0.08 0.30 -0.75 4.39 4.08 1abyA1 THR 180 HB 0.06 0.02 0.07 -0.04 4.32 4.43 1abyA1 THR 180 HG23 0.07 0.01 0.02 -0.04 1.22 1.29 1abyA1 THR 181 H 0.24 0.48 -0.45 -0.55 8.28 8.00 1abyA1 THR 181 HA 0.33 0.05 0.42 -0.75 4.39 4.44 1abyA1 THR 181 HB 0.35 -0.07 0.03 -0.04 4.32 4.59 1abyA1 THR 181 HG23 0.17 -0.02 -0.01 -0.04 1.22 1.32 1abyA1 LYS 182 H 0.19 0.60 -0.23 -0.55 8.42 8.43 1abyA1 LYS 182 HA 0.15 0.02 0.42 -0.75 4.32 4.15 1abyA1 LYS 182 HB2 0.01 0.13 0.07 -0.04 1.87 2.04 1abyA1 LYS 182 HB3 -0.09 -0.02 0.07 -0.04 1.79 1.71 1abyA1 LYS 182 HG2 -0.37 -0.08 0.02 -0.04 1.46 0.98 1abyA1 LYS 182 HG3 0.15 0.12 0.12 -0.04 1.46 1.80 1abyA1 LYS 182 HD2 -0.12 -0.06 0.01 -0.04 1.69 1.47 1abyA1 LYS 182 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.52 1abyA1 LYS 182 HE2 0.06 0.09 0.11 -0.04 2.99 3.20 1abyA1 LYS 182 HE3 0.01 0.00 0.04 -0.04 2.99 2.99 1abyA1 THR 183 H 0.00 0.39 -0.56 -0.55 8.28 7.56 1abyA1 THR 183 HA -0.15 0.05 0.34 -0.75 4.39 3.87 1abyA1 THR 183 HB -0.29 -0.03 0.12 -0.04 4.32 4.09 1abyA1 THR 183 HG23 -0.08 0.00 0.06 -0.04 1.22 1.16 1abyA1 TYR 184 H 0.02 0.30 -0.60 -0.55 8.29 7.45 1abyA1 TYR 184 HA -0.27 0.21 0.82 -0.75 4.56 4.56 1abyA1 TYR 184 HB2 -0.46 0.10 0.03 -0.04 3.06 2.69 1abyA1 TYR 184 HB3 -0.65 -0.04 0.06 -0.04 2.98 2.31 1abyA1 TYR 184 HD2 -0.11 0.10 0.02 -0.04 7.15 7.12 1abyA1 TYR 184 HE2 -0.03 0.08 -0.05 -0.04 6.85 6.81 1abyA1 PHE 185 H 0.01 0.34 -0.20 -0.55 8.34 7.94 1abyA1 PHE 185 HA -0.45 0.11 0.68 -0.75 4.62 4.21 1abyA1 PHE 185 HB2 -0.38 0.03 0.17 -0.04 3.15 2.93 1abyA1 PHE 185 HB3 -0.77 -0.12 0.09 -0.04 3.06 2.22 1abyA1 PHE 185 HD2 -0.49 0.02 -0.05 -0.04 7.28 6.72 1abyA1 PHE 185 HE2 -0.04 -0.00 -0.08 -0.04 7.38 7.22 1abyA1 PHE 185 HZ 0.08 -0.02 -0.08 -0.04 7.32 7.26 1abyA1 PRO 186 HA -0.05 0.15 0.46 -0.51 4.44 4.49 1abyA1 PRO 186 HB2 -0.18 -0.00 -0.03 -0.04 2.28 2.02 1abyA1 PRO 186 HB3 -0.15 0.08 0.03 -0.04 2.02 1.93 1abyA1 PRO 186 HG2 -0.63 -0.02 -0.05 -0.04 2.03 1.28 1abyA1 PRO 186 HG3 -0.30 0.12 -0.03 -0.04 2.03 1.78 1abyA1 PRO 186 HD2 -0.21 0.02 -0.03 -0.04 3.68 3.41 1abyA1 PRO 186 HD3 -0.23 0.20 -0.51 -0.04 3.65 3.06 1abyA1 HIS 187 H 0.03 0.10 -0.15 -0.55 8.41 7.85 1abyA1 HIS 187 HA 0.07 0.20 0.78 -0.75 4.63 4.92 1abyA1 HIS 187 HB2 0.17 -0.01 0.01 -0.04 3.26 3.39 1abyA1 HIS 187 HB3 0.10 -0.02 0.07 -0.04 3.20 3.31 1abyA1 HIS 187 HD2 0.02 0.10 -0.12 -0.04 6.97 6.92 1abyA1 HIS 187 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 1abyA1 PHE 188 H 0.34 0.13 -0.38 -0.55 8.34 7.88 1abyA1 PHE 188 HA 0.04 0.06 0.44 -0.75 4.62 4.40 1abyA1 PHE 188 HB2 -0.00 0.21 -0.04 -0.04 3.15 3.27 1abyA1 PHE 188 HB3 -0.05 -0.04 -0.25 -0.04 3.06 2.68 1abyA1 PHE 188 HD2 0.01 -0.08 -0.21 -0.04 7.28 6.96 1abyA1 PHE 188 HE2 -0.04 0.02 -0.08 -0.04 7.38 7.24 1abyA1 PHE 188 HZ 0.00 0.03 -0.04 -0.04 7.32 7.27 1abyA1 ASP 189 H 0.01 0.10 0.07 -0.55 8.40 8.03 1abyA1 ASP 189 HA 0.03 0.19 0.69 -0.75 4.63 4.79 1abyA1 ASP 189 HB2 -0.01 0.11 0.12 -0.04 2.71 2.90 1abyA1 ASP 189 HB3 -0.02 -0.14 0.28 -0.04 2.70 2.77 1abyA1 LEU 190 H -0.01 0.36 -0.05 -0.55 8.37 8.12 1abyA1 LEU 190 HA -0.03 0.07 0.60 -0.75 4.35 4.23 1abyA1 LEU 190 HB2 -0.17 0.04 0.02 -0.04 1.64 1.49 1abyA1 LEU 190 HB3 -0.42 -0.00 0.09 -0.04 1.64 1.27 1abyA1 LEU 190 HG -0.11 0.07 -0.21 -0.04 1.64 1.36 1abyA1 LEU 190 HD13 -0.55 0.06 0.04 -0.04 0.93 0.43 1abyA1 LEU 190 HD23 -0.47 -0.02 -0.11 -0.04 0.89 0.25 1abyA1 SER 191 H 0.02 -0.07 -0.48 -0.55 8.46 7.38 1abyA1 SER 191 HA 0.05 0.07 0.26 -0.75 4.49 4.12 1abyA1 SER 191 HB2 0.04 0.05 0.04 -0.04 3.95 4.03 1abyA1 SER 191 HB3 0.02 -0.00 0.05 -0.04 3.93 3.96 1abyA1 HIS 192 H 0.15 0.11 0.13 -0.55 8.41 8.25 1abyA1 HIS 192 HA 0.04 0.02 0.42 -0.75 4.63 4.36 1abyA1 HIS 192 HB2 0.02 0.04 0.14 -0.04 3.26 3.42 1abyA1 HIS 192 HB3 0.01 -0.01 0.14 -0.04 3.20 3.30 1abyA1 HIS 192 HD2 0.01 0.01 -0.01 -0.04 6.97 6.93 1abyA1 HIS 192 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 1abyA1 GLY 193 H 0.31 0.12 0.19 -0.55 8.43 8.50 1abyA1 GLY 193 HA2 0.11 0.01 0.32 -0.51 4.01 3.94 1abyA1 GLY 193 HA3 -0.02 0.07 0.38 -0.51 4.01 3.94 1abyA1 SER 194 H 0.08 0.36 -0.15 -0.55 8.46 8.20 1abyA1 SER 194 HA 0.01 0.11 0.42 -0.75 4.49 4.28 1abyA1 SER 194 HB2 0.01 -0.11 0.18 -0.04 3.95 3.98 1abyA1 SER 194 HB3 0.04 0.23 -0.01 -0.04 3.93 4.14 1abyA1 ALA 195 H -0.01 0.19 0.20 -0.55 8.40 8.24 1abyA1 ALA 195 HA 0.02 0.17 0.59 -0.75 4.34 4.36 1abyA1 ALA 195 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 1abyA1 GLN 196 H -0.04 0.10 -0.04 -0.55 8.47 7.95 1abyA1 GLN 196 HA -0.12 0.15 0.53 -0.75 4.36 4.17 1abyA1 GLN 196 HB2 -0.07 0.10 0.14 -0.04 2.15 2.28 1abyA1 GLN 196 HB3 -0.58 0.07 0.01 -0.04 2.02 1.47 1abyA1 GLN 196 HG2 -0.16 -0.06 0.08 -0.04 2.40 2.21 1abyA1 GLN 196 HG3 -0.17 -0.03 0.15 -0.04 2.39 2.29 1abyA1 GLN 196 HE21 -0.40 0.07 -0.01 -0.04 6.97 6.58 1abyA1 GLN 196 HE22 -0.28 -0.03 0.00 -0.04 7.69 7.34 1abyA1 VAL 197 H 0.07 0.16 -0.16 -0.55 8.24 7.76 1abyA1 VAL 197 HA 0.22 0.10 0.38 -0.75 4.13 4.07 1abyA1 VAL 197 HB 0.11 0.05 0.03 -0.04 2.12 2.27 1abyA1 VAL 197 HG13 0.15 -0.00 -0.06 -0.04 0.97 1.01 1abyA1 VAL 197 HG23 0.16 0.06 0.01 -0.04 0.95 1.14 1abyA1 LYS 198 H 0.07 0.26 -0.36 -0.55 8.42 7.84 1abyA1 LYS 198 HA 0.08 0.08 0.51 -0.75 4.32 4.23 1abyA1 LYS 198 HB2 0.05 0.10 0.05 -0.04 1.87 2.04 1abyA1 LYS 198 HB3 0.04 0.02 0.10 -0.04 1.79 1.91 1abyA1 LYS 198 HG2 0.03 -0.01 -0.16 -0.04 1.46 1.28 1abyA1 LYS 198 HG3 0.04 -0.01 -0.01 -0.04 1.46 1.44 1abyA1 LYS 198 HD2 0.02 0.00 -0.04 -0.04 1.69 1.63 1abyA1 LYS 198 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 1abyA1 LYS 198 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.93 1abyA1 LYS 198 HE3 0.04 0.04 -0.06 -0.04 2.99 2.97 1abyA1 GLY 199 H 0.07 0.49 -0.24 -0.55 8.43 8.19 1abyA1 GLY 199 HA2 0.06 0.02 0.39 -0.51 4.01 3.97 1abyA1 GLY 199 HA3 0.06 0.11 0.34 -0.51 4.01 4.02 1abyA1 HIS 200 H 0.22 0.31 -0.42 -0.55 8.41 7.98 1abyA1 HIS 200 HA 0.14 0.09 0.61 -0.75 4.63 4.71 1abyA1 HIS 200 HB2 0.28 0.12 0.08 -0.04 3.26 3.70 1abyA1 HIS 200 HB3 0.18 0.01 0.09 -0.04 3.20 3.44 1abyA1 HIS 200 HD2 0.11 0.01 -0.10 -0.04 6.97 6.94 1abyA1 HIS 200 HE1 0.21 0.03 -0.02 -0.04 7.75 7.92 1abyA1 GLY 201 H 0.15 0.52 -0.19 -0.55 8.43 8.36 1abyA1 GLY 201 HA2 0.05 0.02 0.18 -0.51 4.01 3.75 1abyA1 GLY 201 HA3 0.08 0.10 0.22 -0.51 4.01 3.90 1abyA1 LYS 202 H 0.05 0.37 -0.48 -0.55 8.42 7.81 1abyA1 LYS 202 HA 0.05 -0.05 0.53 -0.75 4.32 4.10 1abyA1 LYS 202 HB2 0.04 -0.09 0.07 -0.04 1.87 1.84 1abyA1 LYS 202 HB3 0.04 0.14 0.07 -0.04 1.79 2.00 1abyA1 LYS 202 HG2 0.04 0.26 -0.02 -0.04 1.46 1.70 1abyA1 LYS 202 HG3 0.04 -0.04 -0.44 -0.04 1.46 0.98 1abyA1 LYS 202 HD2 0.03 -0.06 -0.03 -0.04 1.69 1.59 1abyA1 LYS 202 HD3 0.03 0.00 -0.01 -0.04 1.68 1.67 1abyA1 LYS 202 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.91 1abyA1 LYS 202 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1abyA1 LYS 203 H -0.01 0.37 -0.28 -0.55 8.42 7.95 1abyA1 LYS 203 HA 0.02 0.05 0.52 -0.75 4.32 4.16 1abyA1 LYS 203 HB2 -0.16 0.16 0.16 -0.04 1.87 1.99 1abyA1 LYS 203 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.74 1abyA1 LYS 203 HG2 0.04 -0.05 0.05 -0.04 1.46 1.45 1abyA1 LYS 203 HG3 0.04 0.24 0.18 -0.04 1.46 1.87 1abyA1 LYS 203 HD2 0.10 -0.01 0.06 -0.04 1.69 1.80 1abyA1 LYS 203 HD3 0.08 -0.04 0.02 -0.04 1.68 1.71 1abyA1 LYS 203 HE2 0.09 -0.04 0.01 -0.04 2.99 3.00 1abyA1 LYS 203 HE3 0.12 0.17 -0.01 -0.04 2.99 3.23 1abyA1 VAL 204 H -0.06 0.42 -0.14 -0.55 8.24 7.91 1abyA1 VAL 204 HA 0.01 0.08 0.39 -0.75 4.13 3.85 1abyA1 VAL 204 HB 0.05 0.05 0.09 -0.04 2.12 2.28 1abyA1 VAL 204 HG13 0.06 -0.00 -0.07 -0.04 0.97 0.92 1abyA1 VAL 204 HG23 -0.07 0.08 -0.00 -0.04 0.95 0.92 1abyA1 ALA 205 H 0.10 0.40 -0.18 -0.55 8.40 8.19 1abyA1 ALA 205 HA 0.32 0.05 0.41 -0.75 4.34 4.37 1abyA1 ALA 205 HB3 0.25 0.01 -0.06 -0.04 1.41 1.57 1abyA1 ASP 206 H 0.09 0.29 -0.60 -0.55 8.40 7.63 1abyA1 ASP 206 HA 0.12 0.05 0.62 -0.75 4.63 4.67 1abyA1 ASP 206 HB2 0.05 0.13 0.23 -0.04 2.71 3.08 1abyA1 ASP 206 HB3 0.05 -0.04 0.02 -0.04 2.70 2.69 1abyA1 ALA 207 H 0.04 0.51 -0.10 -0.55 8.40 8.31 1abyA1 ALA 207 HA -0.01 0.05 0.50 -0.75 4.34 4.13 1abyA1 ALA 207 HB3 0.00 0.05 0.11 -0.04 1.41 1.53 1abyA1 LEU 208 H 0.02 0.33 -0.24 -0.55 8.37 7.94 1abyA1 LEU 208 HA -0.13 0.07 0.47 -0.75 4.35 4.01 1abyA1 LEU 208 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.70 1abyA1 LEU 208 HB3 -0.78 -0.01 -0.04 -0.04 1.64 0.77 1abyA1 LEU 208 HG 0.00 0.11 -0.04 -0.04 1.64 1.67 1abyA1 LEU 208 HD13 0.12 -0.02 -0.08 -0.04 0.93 0.91 1abyA1 LEU 208 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.77 1abyA1 THR 209 H 0.05 0.35 -0.37 -0.55 8.28 7.77 1abyA1 THR 209 HA -0.20 0.04 0.47 -0.75 4.39 3.95 1abyA1 THR 209 HB 0.15 0.13 0.22 -0.04 4.32 4.78 1abyA1 THR 209 HG23 0.22 -0.02 -0.04 -0.04 1.22 1.34 1abyA1 ASN 210 H -0.00 0.45 -0.25 -0.55 8.53 8.19 1abyA1 ASN 210 HA 0.03 0.00 0.31 -0.75 4.76 4.35 1abyA1 ASN 210 HB2 -0.02 0.10 0.14 -0.04 2.88 3.06 1abyA1 ASN 210 HB3 -0.06 0.14 0.09 -0.04 2.79 2.92 1abyA1 ASN 210 HD21 -0.22 -0.00 -0.02 -0.04 7.03 6.74 1abyA1 ASN 210 HD22 -0.10 0.02 -0.04 -0.04 7.74 7.58 1abyA1 ALA 211 H -0.06 0.31 -0.47 -0.55 8.40 7.63 1abyA1 ALA 211 HA -0.00 0.03 0.33 -0.75 4.34 3.95 1abyA1 ALA 211 HB3 -0.03 0.03 0.04 -0.04 1.41 1.42 1abyA1 VAL 212 H -0.10 0.40 -0.35 -0.55 8.24 7.65 1abyA1 VAL 212 HA -0.03 0.01 0.40 -0.75 4.13 3.76 1abyA1 VAL 212 HB -0.25 0.16 0.20 -0.04 2.12 2.18 1abyA1 VAL 212 HG13 -0.09 -0.02 -0.14 -0.04 0.97 0.67 1abyA1 VAL 212 HG23 -0.81 0.04 0.03 -0.04 0.95 0.17 1abyA1 ALA 213 H 0.04 0.56 -0.08 -0.55 8.40 8.37 1abyA1 ALA 213 HA 0.05 -0.01 0.36 -0.75 4.34 3.99 1abyA1 ALA 213 HB3 0.17 0.02 0.07 -0.04 1.41 1.63 1abyA1 HIS 214 H 0.23 0.50 -0.47 -0.55 8.41 8.12 1abyA1 HIS 214 HA 0.01 0.10 0.74 -0.75 4.63 4.72 1abyA1 HIS 214 HB2 0.00 0.11 0.09 -0.04 3.26 3.42 1abyA1 HIS 214 HB3 0.00 -0.10 0.08 -0.04 3.20 3.14 1abyA1 HIS 214 HD2 0.00 -0.03 0.02 -0.04 6.97 6.91 1abyA1 HIS 214 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.66 1abyA1 VAL 215 H 0.07 0.45 -0.44 -0.55 8.24 7.77 1abyA1 VAL 215 HA 0.15 0.18 0.44 -0.75 4.13 4.14 1abyA1 VAL 215 HB 0.09 0.16 0.22 -0.04 2.12 2.55 1abyA1 VAL 215 HG13 0.03 -0.00 0.01 -0.04 0.97 0.96 1abyA1 VAL 215 HG23 0.16 -0.04 -0.01 -0.04 0.95 1.03 1abyA1 ASP 216 H 0.03 0.11 -0.27 -0.55 8.40 7.73 1abyA1 ASP 216 HA 0.02 0.17 0.67 -0.75 4.63 4.75 1abyA1 ASP 216 HB2 0.00 0.01 0.06 -0.04 2.71 2.74 1abyA1 ASP 216 HB3 0.01 0.00 0.12 -0.04 2.70 2.79 1abyA1 ASP 217 H 0.06 0.45 -0.46 -0.55 8.40 7.91 1abyA1 ASP 217 HA 0.01 0.15 0.73 -0.75 4.63 4.76 1abyA1 ASP 217 HB2 0.02 0.07 -0.26 -0.04 2.71 2.49 1abyA1 ASP 217 HB3 0.07 0.00 0.08 -0.04 2.70 2.81 1abyA1 MET 218 H 0.00 0.24 -0.01 -0.55 8.47 8.16 1abyA1 MET 218 HA -0.01 0.07 0.51 -0.75 4.52 4.34 1abyA1 MET 218 HB2 -0.07 0.04 0.04 -0.04 2.15 2.12 1abyA1 MET 218 HB3 -0.09 -0.05 0.00 -0.04 2.03 1.85 1abyA1 MET 218 HG2 -0.01 0.05 0.03 -0.04 2.63 2.66 1abyA1 MET 218 HG3 -0.00 0.11 0.09 -0.04 2.56 2.72 1abyA1 MET 218 HE3 -0.10 0.05 0.01 -0.04 2.10 2.02 1abyA1 PRO 219 HA -0.04 0.11 0.35 -0.51 4.44 4.35 1abyA1 PRO 219 HB2 -0.01 0.00 -0.04 -0.04 2.28 2.19 1abyA1 PRO 219 HB3 -0.03 0.07 0.03 -0.04 2.02 2.05 1abyA1 PRO 219 HG2 -0.02 0.07 0.02 -0.04 2.03 2.06 1abyA1 PRO 219 HG3 -0.04 0.08 0.02 -0.04 2.03 2.05 1abyA1 PRO 219 HD2 -0.01 0.03 -0.06 -0.04 3.68 3.60 1abyA1 PRO 219 HD3 -0.04 0.10 0.09 -0.04 3.65 3.76 1abyA1 ASN 220 H 0.00 0.20 -0.39 -0.55 8.53 7.79 1abyA1 ASN 220 HA -0.00 0.11 0.61 -0.75 4.76 4.72 1abyA1 ASN 220 HB2 0.03 0.08 0.15 -0.04 2.88 3.10 1abyA1 ASN 220 HB3 0.02 0.00 -0.01 -0.04 2.79 2.76 1abyA1 ASN 220 HD21 0.01 -0.00 -0.00 -0.04 7.03 6.99 1abyA1 ASN 220 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 1abyA1 ALA 221 H 0.00 0.37 0.07 -0.55 8.40 8.30 1abyA1 ALA 221 HA -0.09 0.00 0.37 -0.75 4.34 3.87 1abyA1 ALA 221 HB3 -0.12 0.01 0.12 -0.04 1.41 1.38 1abyA1 LEU 222 H -0.05 0.80 -0.12 -0.55 8.37 8.45 1abyA1 LEU 222 HA -0.05 0.08 0.63 -0.75 4.35 4.27 1abyA1 LEU 222 HB2 -0.07 0.09 -0.08 -0.04 1.64 1.54 1abyA1 LEU 222 HB3 -0.07 -0.10 0.07 -0.04 1.64 1.50 1abyA1 LEU 222 HG -0.08 0.14 0.07 -0.04 1.64 1.73 1abyA1 LEU 222 HD13 -0.13 -0.01 -0.04 -0.04 0.93 0.71 1abyA1 LEU 222 HD23 -0.08 -0.02 -0.15 -0.04 0.89 0.61 1abyA1 SER 223 H -0.02 0.55 -0.50 -0.55 8.46 7.94 1abyA1 SER 223 HA -0.01 0.10 0.36 -0.75 4.49 4.19 1abyA1 SER 223 HB2 -0.01 -0.06 0.06 -0.04 3.95 3.91 1abyA1 SER 223 HB3 -0.01 0.18 0.24 -0.04 3.93 4.30 1abyA1 ALA 224 H -0.00 0.23 -0.08 -0.55 8.40 8.01 1abyA1 ALA 224 HA 0.02 0.11 0.57 -0.75 4.34 4.29 1abyA1 ALA 224 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1abyA1 LEU 225 H 0.01 0.30 -0.43 -0.55 8.37 7.70 1abyA1 LEU 225 HA 0.12 0.08 0.65 -0.75 4.35 4.45 1abyA1 LEU 225 HB2 0.01 -0.03 0.08 -0.04 1.64 1.66 1abyA1 LEU 225 HB3 -0.02 0.13 0.03 -0.04 1.64 1.75 1abyA1 LEU 225 HG 0.05 -0.02 0.04 -0.04 1.64 1.66 1abyA1 LEU 225 HD13 0.11 0.00 0.02 -0.04 0.93 1.02 1abyA1 LEU 225 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.82 1abyA1 SER 226 H 0.01 0.51 -0.05 -0.55 8.46 8.39 1abyA1 SER 226 HA 0.01 0.05 0.61 -0.75 4.49 4.40 1abyA1 SER 226 HB2 -0.02 0.04 0.09 -0.04 3.95 4.02 1abyA1 SER 226 HB3 -0.05 -0.01 -0.06 -0.04 3.93 3.77 1abyA1 ASP 227 H 0.05 0.19 -0.28 -0.55 8.40 7.81 1abyA1 ASP 227 HA 0.10 0.11 0.47 -0.75 4.63 4.56 1abyA1 ASP 227 HB2 0.03 0.14 0.16 -0.04 2.71 2.99 1abyA1 ASP 227 HB3 0.04 0.05 0.04 -0.04 2.70 2.78 1abyA1 LEU 228 H 0.11 0.23 -0.36 -0.55 8.37 7.80 1abyA1 LEU 228 HA 0.04 0.02 0.40 -0.75 4.35 4.05 1abyA1 LEU 228 HB2 0.08 0.09 0.18 -0.04 1.64 1.95 1abyA1 LEU 228 HB3 0.23 0.13 0.22 -0.04 1.64 2.18 1abyA1 LEU 228 HG -0.20 0.01 -0.19 -0.04 1.64 1.23 1abyA1 LEU 228 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 1abyA1 LEU 228 HD23 0.09 -0.01 0.02 -0.04 0.89 0.95 1abyA1 HIS 229 H 0.41 0.44 -0.08 -0.55 8.41 8.64 1abyA1 HIS 229 HA 0.04 0.01 0.35 -0.75 4.63 4.28 1abyA1 HIS 229 HB2 0.13 0.13 0.20 -0.04 3.26 3.69 1abyA1 HIS 229 HB3 0.28 -0.02 0.00 -0.04 3.20 3.42 1abyA1 HIS 229 HD2 0.01 -0.02 -0.05 -0.04 6.97 6.87 1abyA1 HIS 229 HE1 0.08 -0.05 0.02 -0.04 7.75 7.76 1abyA1 ALA 230 H 0.15 0.49 0.06 -0.55 8.40 8.55 1abyA1 ALA 230 HA 0.04 -0.03 0.40 -0.75 4.34 3.99 1abyA1 ALA 230 HB3 0.03 0.10 0.10 -0.04 1.41 1.60 1abyA1 HIS 231 H 0.09 0.26 -0.38 -0.55 8.41 7.83 1abyA1 HIS 231 HA -0.10 0.28 1.15 -0.75 4.63 5.21 1abyA1 HIS 231 HB2 -0.02 -0.03 0.12 -0.04 3.26 3.30 1abyA1 HIS 231 HB3 -0.03 -0.06 -0.03 -0.04 3.20 3.04 1abyA1 HIS 231 HD2 -0.05 -0.05 0.02 -0.04 6.97 6.84 1abyA1 HIS 231 HE1 -0.03 0.01 0.02 -0.04 7.75 7.71 1abyA1 LYS 232 H 0.07 0.49 0.25 -0.55 8.42 8.67 1abyA1 LYS 232 HA 0.02 0.04 0.56 -0.75 4.32 4.18 1abyA1 LYS 232 HB2 0.02 0.02 0.27 -0.04 1.87 2.14 1abyA1 LYS 232 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 1abyA1 LYS 232 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 1abyA1 LYS 232 HG3 0.01 -0.07 0.03 -0.04 1.46 1.39 1abyA1 LYS 232 HD2 0.00 0.06 0.11 -0.04 1.69 1.82 1abyA1 LYS 232 HD3 0.01 -0.05 0.03 -0.04 1.68 1.63 1abyA1 LYS 232 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 1abyA1 LYS 232 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1abyA1 LEU 233 H -0.02 0.22 -0.09 -0.55 8.37 7.93 1abyA1 LEU 233 HA -0.04 0.20 1.06 -0.75 4.35 4.82 1abyA1 LEU 233 HB2 -0.10 -0.00 0.07 -0.04 1.64 1.57 1abyA1 LEU 233 HB3 -0.09 -0.05 0.00 -0.04 1.64 1.46 1abyA1 LEU 233 HG -0.11 0.15 -0.22 -0.04 1.64 1.42 1abyA1 LEU 233 HD13 -0.35 -0.04 -0.12 -0.04 0.93 0.37 1abyA1 LEU 233 HD23 -0.08 0.04 -0.13 -0.04 0.89 0.67 1abyA1 ARG 234 H -0.06 0.30 -0.06 -0.55 8.46 8.08 1abyA1 ARG 234 HA -0.22 0.14 0.28 -0.75 4.34 3.79 1abyA1 ARG 234 HB2 -0.08 0.07 -0.35 -0.04 1.90 1.50 1abyA1 ARG 234 HB3 -0.08 -0.12 0.23 -0.04 1.80 1.80 1abyA1 ARG 234 HG2 -0.28 0.12 -0.03 -0.04 1.67 1.45 1abyA1 ARG 234 HG3 -0.24 -0.10 0.01 -0.04 1.67 1.29 1abyA1 ARG 234 HD2 -1.05 -0.16 0.01 -0.04 3.22 1.97 1abyA1 ARG 234 HD3 -0.86 0.22 0.14 -0.04 3.22 2.68 1abyA1 VAL 235 H 0.09 0.22 -0.10 -0.55 8.24 7.90 1abyA1 VAL 235 HA -0.16 0.07 0.42 -0.75 4.13 3.70 1abyA1 VAL 235 HB 0.18 -0.03 -0.04 -0.04 2.12 2.20 1abyA1 VAL 235 HG13 -0.64 0.01 -0.20 -0.04 0.97 0.09 1abyA1 VAL 235 HG23 -0.35 0.01 -0.08 -0.04 0.95 0.48 1abyA1 ASP 236 H 0.14 0.12 0.15 -0.55 8.40 8.26 1abyA1 ASP 236 HA 0.14 0.19 0.40 -0.75 4.63 4.60 1abyA1 ASP 236 HB2 0.18 0.12 0.15 -0.04 2.71 3.12 1abyA1 ASP 236 HB3 0.10 -0.14 0.09 -0.04 2.70 2.71 1abyA1 PRO 237 HA 0.19 0.10 0.38 -0.51 4.44 4.60 1abyA1 PRO 237 HB2 -0.13 -0.04 0.03 -0.04 2.28 2.11 1abyA1 PRO 237 HB3 -0.16 0.05 0.03 -0.04 2.02 1.91 1abyA1 PRO 237 HG2 -0.48 0.05 0.05 -0.04 2.03 1.61 1abyA1 PRO 237 HG3 -0.37 0.12 0.09 -0.04 2.03 1.83 1abyA1 PRO 237 HD2 -0.22 0.05 0.19 -0.04 3.68 3.66 1abyA1 PRO 237 HD3 -0.31 0.33 0.22 -0.04 3.65 3.85 1abyA1 VAL 238 H -0.00 0.16 -0.25 -0.55 8.24 7.59 1abyA1 VAL 238 HA -0.01 0.08 0.35 -0.75 4.13 3.80 1abyA1 VAL 238 HB -0.03 0.03 0.04 -0.04 2.12 2.12 1abyA1 VAL 238 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.88 1abyA1 VAL 238 HG23 -0.05 0.01 -0.08 -0.04 0.95 0.79 1abyA1 ASN 239 H 0.02 0.49 -0.38 -0.55 8.53 8.11 1abyA1 ASN 239 HA -0.09 0.02 0.32 -0.75 4.76 4.26 1abyA1 ASN 239 HB2 -0.27 0.25 0.04 -0.04 2.88 2.86 1abyA1 ASN 239 HB3 -0.23 -0.04 0.00 -0.04 2.79 2.48 1abyA1 ASN 239 HD21 0.18 -0.03 0.04 -0.04 7.03 7.18 1abyA1 ASN 239 HD22 -0.04 0.34 0.15 -0.04 7.74 8.15 1abyA1 PHE 240 H 0.23 0.43 -0.31 -0.55 8.34 8.13 1abyA1 PHE 240 HA -0.05 -0.01 0.35 -0.75 4.62 4.16 1abyA1 PHE 240 HB2 -0.07 0.25 0.08 -0.04 3.15 3.36 1abyA1 PHE 240 HB3 -0.07 -0.06 0.02 -0.04 3.06 2.91 1abyA1 PHE 240 HD2 -0.08 -0.01 -0.02 -0.04 7.28 7.14 1abyA1 PHE 240 HE2 -0.12 0.09 -0.20 -0.04 7.38 7.11 1abyA1 PHE 240 HZ 0.06 -0.01 -0.11 -0.04 7.32 7.21 1abyA1 LYS 241 H 0.04 0.41 -0.33 -0.55 8.42 7.98 1abyA1 LYS 241 HA 0.03 0.07 0.49 -0.75 4.32 4.15 1abyA1 LYS 241 HB2 -0.05 0.18 0.05 -0.04 1.87 2.01 1abyA1 LYS 241 HB3 -0.04 -0.03 0.02 -0.04 1.79 1.70 1abyA1 LYS 241 HG2 -0.00 0.00 -0.02 -0.04 1.46 1.40 1abyA1 LYS 241 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.43 1abyA1 LYS 241 HD2 -0.04 -0.00 -0.01 -0.04 1.69 1.60 1abyA1 LYS 241 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.61 1abyA1 LYS 241 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1abyA1 LYS 241 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.91 1abyA1 LEU 242 H -0.11 0.37 -0.35 -0.55 8.37 7.74 1abyA1 LEU 242 HA -0.33 0.07 0.63 -0.75 4.35 3.97 1abyA1 LEU 242 HB2 -0.18 0.20 0.21 -0.04 1.64 1.83 1abyA1 LEU 242 HB3 -0.54 -0.03 0.06 -0.04 1.64 1.10 1abyA1 LEU 242 HG -0.22 0.21 0.06 -0.04 1.64 1.65 1abyA1 LEU 242 HD13 -0.19 -0.02 -0.04 -0.04 0.93 0.64 1abyA1 LEU 242 HD23 -0.83 -0.01 -0.08 -0.04 0.89 -0.07 1abyA1 LEU 243 H -0.08 0.45 0.02 -0.55 8.37 8.22 1abyA1 LEU 243 HA -0.03 0.03 0.24 -0.75 4.35 3.84 1abyA1 LEU 243 HB2 -0.08 0.02 0.04 -0.04 1.64 1.58 1abyA1 LEU 243 HB3 -0.03 0.09 0.07 -0.04 1.64 1.73 1abyA1 LEU 243 HG 0.02 -0.00 -0.19 -0.04 1.64 1.44 1abyA1 LEU 243 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.81 1abyA1 LEU 243 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 1abyA1 SER 244 H 0.03 0.34 -0.49 -0.55 8.46 7.80 1abyA1 SER 244 HA 0.08 0.01 0.34 -0.75 4.49 4.16 1abyA1 SER 244 HB2 0.07 0.06 0.06 -0.04 3.95 4.10 1abyA1 SER 244 HB3 0.09 -0.05 -0.06 -0.04 3.93 3.87 1abyA1 HIS 245 H 0.13 0.45 -0.24 -0.55 8.41 8.20 1abyA1 HIS 245 HA 0.06 0.02 0.45 -0.75 4.63 4.40 1abyA1 HIS 245 HB2 0.03 0.06 0.15 -0.04 3.26 3.46 1abyA1 HIS 245 HB3 0.03 0.11 0.20 -0.04 3.20 3.50 1abyA1 HIS 245 HD2 0.34 0.02 -0.06 -0.04 6.97 7.23 1abyA1 HIS 245 HE1 0.06 -0.00 -0.03 -0.04 7.75 7.73 1abyA1 CYS 246 H 0.06 0.50 -0.22 -0.55 8.50 8.29 1abyA1 CYS 246 HA -0.19 0.01 0.34 -0.75 4.58 3.98 1abyA1 CYS 246 HB2 0.00 0.11 0.06 -0.04 2.97 3.10 1abyA1 CYS 246 HB3 -0.05 0.01 0.06 -0.04 2.97 2.96 1abyA1 LEU 247 H 0.01 0.45 -0.25 -0.55 8.37 8.04 1abyA1 LEU 247 HA 0.02 -0.00 0.47 -0.75 4.35 4.08 1abyA1 LEU 247 HB2 0.09 0.16 0.14 -0.04 1.64 1.98 1abyA1 LEU 247 HB3 0.15 -0.05 -0.04 -0.04 1.64 1.67 1abyA1 LEU 247 HG 0.07 0.02 0.01 -0.04 1.64 1.70 1abyA1 LEU 247 HD13 0.11 -0.00 -0.09 -0.04 0.93 0.91 1abyA1 LEU 247 HD23 0.21 -0.02 -0.03 -0.04 0.89 1.01 1abyA1 LEU 248 H -0.01 0.46 -0.26 -0.55 8.37 8.01 1abyA1 LEU 248 HA -0.03 0.00 0.40 -0.75 4.35 3.98 1abyA1 LEU 248 HB2 0.02 0.22 0.19 -0.04 1.64 2.02 1abyA1 LEU 248 HB3 -0.00 -0.05 -0.04 -0.04 1.64 1.51 1abyA1 LEU 248 HG 0.15 0.06 -0.02 -0.04 1.64 1.79 1abyA1 LEU 248 HD13 0.22 -0.02 -0.07 -0.04 0.93 1.03 1abyA1 LEU 248 HD23 0.29 -0.03 -0.06 -0.04 0.89 1.05 1abyA1 VAL 249 H -0.24 0.45 -0.13 -0.55 8.24 7.77 1abyA1 VAL 249 HA -0.29 0.05 0.42 -0.75 4.13 3.55 1abyA1 VAL 249 HB -0.25 0.08 0.10 -0.04 2.12 2.01 1abyA1 VAL 249 HG13 -0.19 -0.01 -0.09 -0.04 0.97 0.65 1abyA1 VAL 249 HG23 -0.41 0.07 -0.01 -0.04 0.95 0.55 1abyA1 THR 250 H -0.20 0.45 -0.24 -0.55 8.28 7.74 1abyA1 THR 250 HA -0.37 0.04 0.34 -0.75 4.39 3.65 1abyA1 THR 250 HB -0.13 0.07 0.15 -0.04 4.32 4.37 1abyA1 THR 250 HG23 -0.28 -0.00 -0.11 -0.04 1.22 0.79 1abyA1 LEU 251 H -0.19 0.67 -0.05 -0.55 8.37 8.25 1abyA1 LEU 251 HA -0.18 -0.01 0.36 -0.75 4.35 3.76 1abyA1 LEU 251 HB2 -0.04 0.31 0.18 -0.04 1.64 2.05 1abyA1 LEU 251 HB3 -0.20 0.05 0.02 -0.04 1.64 1.48 1abyA1 LEU 251 HG 0.09 0.00 -0.07 -0.04 1.64 1.62 1abyA1 LEU 251 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 1abyA1 LEU 251 HD23 0.27 -0.01 -0.08 -0.04 0.89 1.02 1abyA1 ALA 252 H -0.58 0.57 -0.36 -0.55 8.40 7.48 1abyA1 ALA 252 HA -0.71 0.02 0.27 -0.75 4.34 3.17 1abyA1 ALA 252 HB3 -1.17 -0.01 0.07 -0.04 1.41 0.26 1abyA1 ALA 253 H -0.39 0.36 -0.41 -0.55 8.40 7.41 1abyA1 ALA 253 HA -0.20 0.06 0.70 -0.75 4.34 4.15 1abyA1 ALA 253 HB3 -0.38 -0.01 0.10 -0.04 1.41 1.09 1abyA1 HIS 254 H -0.29 0.35 -0.15 -0.55 8.41 7.78 1abyA1 HIS 254 HA -0.11 0.14 0.87 -0.75 4.63 4.78 1abyA1 HIS 254 HB2 -0.50 0.09 0.12 -0.04 3.26 2.93 1abyA1 HIS 254 HB3 -0.11 -0.04 0.04 -0.04 3.20 3.05 1abyA1 HIS 254 HD2 -1.63 -0.05 -0.06 -0.04 6.97 5.19 1abyA1 HIS 254 HE1 -0.08 -0.03 -0.04 -0.04 7.75 7.56 1abyA1 LEU 255 H -0.07 0.51 -0.00 -0.55 8.37 8.27 1abyA1 LEU 255 HA 0.05 0.14 0.81 -0.75 4.35 4.59 1abyA1 LEU 255 HB2 0.05 0.10 0.12 -0.04 1.64 1.88 1abyA1 LEU 255 HB3 0.07 -0.12 0.10 -0.04 1.64 1.65 1abyA1 LEU 255 HG 0.09 -0.06 -0.18 -0.04 1.64 1.45 1abyA1 LEU 255 HD13 0.06 -0.01 -0.12 -0.04 0.93 0.81 1abyA1 LEU 255 HD23 0.06 0.06 -0.01 -0.04 0.89 0.96 1abyA1 PRO 256 HA 0.07 0.17 0.41 -0.51 4.44 4.58 1abyA1 PRO 256 HB2 0.03 -0.01 -0.02 -0.04 2.28 2.25 1abyA1 PRO 256 HB3 0.00 0.16 0.06 -0.04 2.02 2.20 1abyA1 PRO 256 HG2 0.03 -0.23 0.10 -0.04 2.03 1.89 1abyA1 PRO 256 HG3 0.02 0.09 0.01 -0.04 2.03 2.11 1abyA1 PRO 256 HD2 0.03 0.25 -0.12 -0.04 3.68 3.80 1abyA1 PRO 256 HD3 -0.00 0.25 -0.49 -0.04 3.65 3.36 1abyA1 ALA 257 H 0.04 0.18 -0.01 -0.55 8.40 8.07 1abyA1 ALA 257 HA 0.05 0.08 0.37 -0.75 4.34 4.07 1abyA1 ALA 257 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 1abyA1 GLU 258 H 0.08 0.10 -0.71 -0.55 8.60 7.52 1abyA1 GLU 258 HA 0.05 0.08 0.65 -0.75 4.29 4.32 1abyA1 GLU 258 HB2 0.06 -0.08 -0.02 -0.04 2.09 2.00 1abyA1 GLU 258 HB3 0.10 0.18 -0.03 -0.04 1.99 2.21 1abyA1 GLU 258 HG2 0.07 -0.04 0.04 -0.04 2.34 2.37 1abyA1 GLU 258 HG3 0.04 -0.05 0.07 -0.04 2.34 2.37 1abyA1 PHE 259 H 0.19 0.39 -0.20 -0.55 8.34 8.17 1abyA1 PHE 259 HA 0.02 0.03 0.70 -0.75 4.62 4.62 1abyA1 PHE 259 HB2 -0.02 0.15 0.04 -0.04 3.15 3.29 1abyA1 PHE 259 HB3 -0.01 0.03 0.25 -0.04 3.06 3.28 1abyA1 PHE 259 HD2 -0.03 0.02 -0.06 -0.04 7.28 7.17 1abyA1 PHE 259 HE2 -0.25 -0.03 -0.06 -0.04 7.38 7.00 1abyA1 PHE 259 HZ -0.46 -0.05 -0.03 -0.04 7.32 6.74 1abyA1 THR 260 H -0.05 0.30 -0.19 -0.55 8.28 7.80 1abyA1 THR 260 HA -0.01 0.22 0.54 -0.75 4.39 4.39 1abyA1 THR 260 HB -0.02 0.01 0.13 -0.04 4.32 4.41 1abyA1 THR 260 HG23 0.01 0.06 -0.05 -0.04 1.22 1.20 1abyA1 PRO 261 HA -0.05 0.10 0.39 -0.51 4.44 4.37 1abyA1 PRO 261 HB2 -0.03 -0.02 0.11 -0.04 2.28 2.30 1abyA1 PRO 261 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 1abyA1 PRO 261 HG2 -0.00 0.06 0.10 -0.04 2.03 2.15 1abyA1 PRO 261 HG3 0.01 0.10 0.11 -0.04 2.03 2.20 1abyA1 PRO 261 HD2 -0.01 0.07 0.22 -0.04 3.68 3.91 1abyA1 PRO 261 HD3 -0.00 0.23 0.23 -0.04 3.65 4.07 1abyA1 ALA 262 H -0.04 0.14 -0.16 -0.55 8.40 7.79 1abyA1 ALA 262 HA -0.04 0.07 0.29 -0.75 4.34 3.91 1abyA1 ALA 262 HB3 -0.02 0.02 0.04 -0.04 1.41 1.40 1abyA1 VAL 263 H -0.08 0.08 -0.31 -0.55 8.24 7.38 1abyA1 VAL 263 HA -0.02 -0.00 0.32 -0.75 4.13 3.67 1abyA1 VAL 263 HB -0.16 0.05 0.17 -0.04 2.12 2.13 1abyA1 VAL 263 HG13 0.04 0.02 -0.06 -0.04 0.97 0.93 1abyA1 VAL 263 HG23 -0.01 0.04 0.10 -0.04 0.95 1.04 1abyA1 HIS 264 H -0.25 0.71 -0.16 -0.55 8.41 8.16 1abyA1 HIS 264 HA -0.55 0.02 0.34 -0.75 4.63 3.69 1abyA1 HIS 264 HB2 -0.85 0.10 -0.04 -0.04 3.26 2.44 1abyA1 HIS 264 HB3 -0.26 0.08 0.22 -0.04 3.20 3.19 1abyA1 HIS 264 HD2 -0.01 0.02 -0.04 -0.04 6.97 6.89 1abyA1 HIS 264 HE1 0.15 -0.01 -0.07 -0.04 7.75 7.78 1abyA1 ALA 265 H -0.10 0.59 0.04 -0.55 8.40 8.39 1abyA1 ALA 265 HA -0.06 -0.02 0.28 -0.75 4.34 3.79 1abyA1 ALA 265 HB3 -0.07 0.03 0.08 -0.04 1.41 1.41 1abyA1 SER 266 H 0.01 0.41 -0.42 -0.55 8.46 7.91 1abyA1 SER 266 HA 0.05 0.01 0.54 -0.75 4.49 4.34 1abyA1 SER 266 HB2 0.03 0.17 0.11 -0.04 3.95 4.21 1abyA1 SER 266 HB3 0.03 -0.09 0.10 -0.04 3.93 3.93 1abyA1 LEU 267 H 0.10 0.73 0.12 -0.55 8.37 8.77 1abyA1 LEU 267 HA 0.15 0.00 0.61 -0.75 4.35 4.37 1abyA1 LEU 267 HB2 0.22 0.12 0.16 -0.04 1.64 2.10 1abyA1 LEU 267 HB3 0.23 -0.08 0.05 -0.04 1.64 1.80 1abyA1 LEU 267 HG 0.10 0.09 0.03 -0.04 1.64 1.82 1abyA1 LEU 267 HD13 0.26 -0.01 -0.12 -0.04 0.93 1.02 1abyA1 LEU 267 HD23 0.13 -0.02 -0.00 -0.04 0.89 0.95 1abyA1 ASP 268 H 0.18 0.53 -0.17 -0.55 8.40 8.39 1abyA1 ASP 268 HA 0.17 0.01 0.32 -0.75 4.63 4.38 1abyA1 ASP 268 HB2 0.25 0.01 -0.03 -0.04 2.71 2.89 1abyA1 ASP 268 HB3 0.10 0.17 0.03 -0.04 2.70 2.96 1abyA1 LYS 269 H 0.10 0.35 -0.27 -0.55 8.42 8.05 1abyA1 LYS 269 HA 0.05 0.08 0.40 -0.75 4.32 4.10 1abyA1 LYS 269 HB2 0.05 0.09 0.09 -0.04 1.87 2.06 1abyA1 LYS 269 HB3 0.08 0.02 0.11 -0.04 1.79 1.96 1abyA1 LYS 269 HG2 0.05 -0.09 -0.29 -0.04 1.46 1.09 1abyA1 LYS 269 HG3 0.04 -0.02 -0.13 -0.04 1.46 1.31 1abyA1 LYS 269 HD2 0.03 0.31 -0.25 -0.04 1.69 1.73 1abyA1 LYS 269 HD3 0.03 -0.05 -0.10 -0.04 1.68 1.51 1abyA1 LYS 269 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1abyA1 LYS 269 HE3 0.03 -0.13 0.08 -0.04 2.99 2.93 1abyA1 PHE 270 H 0.23 0.45 -0.26 -0.55 8.34 8.20 1abyA1 PHE 270 HA -0.01 0.03 0.43 -0.75 4.62 4.31 1abyA1 PHE 270 HB2 0.00 0.02 0.11 -0.04 3.15 3.24 1abyA1 PHE 270 HB3 0.02 0.08 0.25 -0.04 3.06 3.37 1abyA1 PHE 270 HD2 -0.04 0.01 -0.05 -0.04 7.28 7.16 1abyA1 PHE 270 HE2 -0.19 0.05 -0.13 -0.04 7.38 7.07 1abyA1 PHE 270 HZ -0.25 -0.01 -0.20 -0.04 7.32 6.82 1abyA1 LEU 271 H 0.24 0.74 0.02 -0.55 8.37 8.83 1abyA1 LEU 271 HA -0.15 -0.03 0.40 -0.75 4.35 3.82 1abyA1 LEU 271 HB2 0.12 0.12 0.10 -0.04 1.64 1.95 1abyA1 LEU 271 HB3 0.07 -0.06 0.02 -0.04 1.64 1.62 1abyA1 LEU 271 HG 0.33 0.06 0.08 -0.04 1.64 2.06 1abyA1 LEU 271 HD13 0.18 -0.01 -0.05 -0.04 0.93 1.00 1abyA1 LEU 271 HD23 0.13 -0.02 -0.01 -0.04 0.89 0.94 1abyA1 ALA 272 H 0.02 0.46 -0.44 -0.55 8.40 7.89 1abyA1 ALA 272 HA -0.03 -0.03 0.31 -0.75 4.34 3.83 1abyA1 ALA 272 HB3 -0.00 0.07 0.09 -0.04 1.41 1.53 1abyA1 SER 273 H -0.12 0.41 -0.39 -0.55 8.46 7.81 1abyA1 SER 273 HA -0.11 0.02 0.44 -0.75 4.49 4.08 1abyA1 SER 273 HB2 -0.25 0.17 0.18 -0.04 3.95 4.01 1abyA1 SER 273 HB3 -0.14 -0.10 0.02 -0.04 3.93 3.67 1abyA1 VAL 274 H -0.37 0.54 -0.03 -0.55 8.24 7.84 1abyA1 VAL 274 HA -0.27 0.00 0.40 -0.75 4.13 3.51 1abyA1 VAL 274 HB -0.24 0.11 0.17 -0.04 2.12 2.11 1abyA1 VAL 274 HG13 -0.17 -0.02 -0.10 -0.04 0.97 0.64 1abyA1 VAL 274 HG23 -0.81 0.07 -0.02 -0.04 0.95 0.15 1abyA1 SER 275 H -0.15 0.61 -0.17 -0.55 8.46 8.20 1abyA1 SER 275 HA -0.25 -0.04 0.22 -0.75 4.49 3.67 1abyA1 SER 275 HB2 -0.11 0.23 0.08 -0.04 3.95 4.11 1abyA1 SER 275 HB3 -0.18 -0.06 -0.07 -0.04 3.93 3.58 1abyA1 THR 276 H -0.17 0.42 -0.26 -0.55 8.28 7.72 1abyA1 THR 276 HA -0.21 -0.02 0.47 -0.75 4.39 3.88 1abyA1 THR 276 HB -0.12 0.08 0.13 -0.04 4.32 4.36 1abyA1 THR 276 HG23 -0.11 -0.02 0.05 -0.04 1.22 1.09 1abyA1 VAL 277 H -0.17 0.54 -0.24 -0.55 8.24 7.82 1abyA1 VAL 277 HA -0.11 -0.02 0.30 -0.75 4.13 3.54 1abyA1 VAL 277 HB -0.15 0.18 0.14 -0.04 2.12 2.25 1abyA1 VAL 277 HG13 -0.08 -0.02 -0.24 -0.04 0.97 0.58 1abyA1 VAL 277 HG23 -0.12 0.08 -0.01 -0.04 0.95 0.85 1abyA1 LEU 278 H -0.24 0.43 -0.15 -0.55 8.37 7.86 1abyA1 LEU 278 HA -0.12 -0.02 0.47 -0.75 4.35 3.93 1abyA1 LEU 278 HB2 -0.48 0.08 0.01 -0.04 1.64 1.21 1abyA1 LEU 278 HB3 -0.22 -0.07 0.06 -0.04 1.64 1.37 1abyA1 LEU 278 HG -0.18 0.15 -0.05 -0.04 1.64 1.52 1abyA1 LEU 278 HD13 -0.15 -0.03 -0.11 -0.04 0.93 0.61 1abyA1 LEU 278 HD23 -0.14 0.01 -0.23 -0.04 0.89 0.49 1abyA1 THR 279 H -0.30 0.29 -0.48 -0.55 8.28 7.24 1abyA1 THR 279 HA -0.21 0.03 0.53 -0.75 4.39 4.00 1abyA1 THR 279 HB -0.25 0.10 0.31 -0.04 4.32 4.45 1abyA1 THR 279 HG23 -0.17 -0.03 -0.02 -0.04 1.22 0.97 1abyA1 SER 280 H -0.12 0.40 0.14 -0.55 8.46 8.34 1abyA1 SER 280 HA -0.05 -0.04 0.40 -0.75 4.49 4.04 1abyA1 SER 280 HB2 -0.05 0.11 0.02 -0.04 3.95 3.99 1abyA1 SER 280 HB3 -0.03 -0.03 -0.06 -0.04 3.93 3.78 1abyA1 LYS 281 H 0.01 0.21 -0.02 -0.55 8.42 8.06 1abyA1 LYS 281 HA 0.05 0.01 0.43 -0.75 4.32 4.06 1abyA1 LYS 281 HB2 0.09 0.12 -0.02 -0.04 1.87 2.02 1abyA1 LYS 281 HB3 0.23 -0.01 0.08 -0.04 1.79 2.04 1abyA1 LYS 281 HG2 0.05 -0.03 0.01 -0.04 1.46 1.45 1abyA1 LYS 281 HG3 0.02 0.00 0.01 -0.04 1.46 1.45 1abyA1 LYS 281 HD2 0.06 0.02 -0.26 -0.04 1.69 1.46 1abyA1 LYS 281 HD3 0.07 -0.03 -0.03 -0.04 1.68 1.65 1abyA1 LYS 281 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1abyA1 LYS 281 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1abyA1 TYR 282 H 0.10 0.31 -0.63 -0.55 8.29 7.52 1abyA1 TYR 282 HA -0.15 0.20 0.44 -0.75 4.56 4.29 1abyA1 TYR 282 HB2 -0.08 0.13 0.05 -0.04 3.06 3.12 1abyA1 TYR 282 HB3 -0.08 -0.11 -0.05 -0.04 2.98 2.70 1abyA1 TYR 282 HD2 -0.05 0.01 -0.13 -0.04 7.15 6.95 1abyA1 TYR 282 HE2 -0.00 0.05 -0.27 -0.04 6.85 6.59 1abyA1 ARG 283 H 0.08 0.21 -0.20 -0.55 8.46 8.00 1abyA1 ARG 283 HA 0.03 0.24 0.65 -0.75 4.34 4.50 1abyA1 ARG 283 HB2 0.05 -0.03 -0.05 -0.04 1.90 1.84 1abyA1 ARG 283 HB3 0.03 -0.03 0.01 -0.04 1.80 1.77 1abyA1 ARG 283 HG2 0.08 0.08 0.01 -0.04 1.67 1.80 1abyA1 ARG 283 HG3 0.22 -0.01 -0.26 -0.04 1.67 1.59 1abyA1 ARG 283 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.14 1abyA1 ARG 283 HD3 0.04 -0.02 -0.05 -0.04 3.22 3.16