============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 23 1.040 65.554 10.450 89.357 -99.200 -91.000 TRP6 23 1.020 63.329 9.676 89.614 -99.200 -91.000 TYR 28 0.840 59.811 3.857 79.973 -99.200 -91.000 TYR 36 0.840 52.891 0.969 88.403 -99.200 -91.000 TYR 46 0.840 46.251 13.755 74.005 -99.200 -91.000 PHE 47 1.000 43.755 14.913 78.373 -99.200 -91.000 HIS 82 0.900 62.260 11.079 59.897 -99.200 -91.000 HIS 116 0.900 46.127 8.199 58.770 -99.200 -91.000 PHE 130 1.000 66.734 -0.389 48.473 -99.200 -91.000 HIS 131 0.900 69.421 -7.453 50.594 -99.200 -91.000 PHE 139 1.000 73.813 5.688 56.824 -99.200 -91.000 TYR 165 0.840 55.610 4.579 68.044 -99.200 -91.000 PHE 207 1.000 51.392 10.885 63.503 -99.200 -91.000 TYR 245 0.840 47.380 13.039 39.964 -99.200 -91.000 HIS 266 0.900 51.612 20.112 36.745 -99.200 -91.000 HIS 278 0.900 64.753 25.669 51.844 -99.200 -91.000 TYR 281 0.840 71.702 28.529 51.293 -99.200 -91.000 PHE 309 1.000 64.688 5.402 41.879 -99.200 -91.000 PHE 312 1.000 68.358 4.602 46.944 -99.200 -91.000 TYR 334 0.840 40.474 -9.561 40.446 -99.200 -91.000 TYR 345 0.840 33.771 23.631 39.788 -99.200 -91.000 TRP 360 1.040 40.258 -1.174 56.316 -99.200 -91.000 TRP6 360 1.020 38.173 -0.065 56.213 -99.200 -91.000 HIS 381 0.900 42.123 7.807 38.214 -99.200 -91.000 HIS 398 0.900 46.124 0.049 40.220 -99.200 -91.000 TYR 429 0.840 48.804 25.188 54.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1brwA1 MET 1 HA -0.28 -0.10 0.19 -0.75 4.52 3.57 1brwA1 MET 1 HB2 -0.53 0.01 0.01 -0.04 2.15 1.60 1brwA1 MET 1 HB3 -1.10 0.02 -0.03 -0.04 2.03 0.87 1brwA1 MET 1 HG2 -1.23 -0.02 -0.29 -0.04 2.63 1.05 1brwA1 MET 1 HG3 -0.52 -0.03 -0.03 -0.04 2.56 1.93 1brwA1 MET 1 HE3 -0.27 -0.01 -0.07 -0.04 2.10 1.72 1brwA1 ARG 2 H -0.22 0.13 0.09 -0.55 8.46 7.90 1brwA1 ARG 2 HA 0.04 0.28 0.97 -0.75 4.34 4.87 1brwA1 ARG 2 HB2 -0.03 -0.10 0.10 -0.04 1.90 1.83 1brwA1 ARG 2 HB3 0.03 -0.09 0.06 -0.04 1.80 1.77 1brwA1 ARG 2 HG2 0.02 0.17 -0.12 -0.04 1.67 1.69 1brwA1 ARG 2 HG3 -0.04 0.03 -0.17 -0.04 1.67 1.45 1brwA1 ARG 2 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 1brwA1 ARG 2 HD3 0.01 0.07 -0.03 -0.04 3.22 3.23 1brwA1 MET 3 H 0.27 0.29 0.13 -0.55 8.47 8.60 1brwA1 MET 3 HA 0.27 0.10 0.37 -0.75 4.52 4.50 1brwA1 MET 3 HB2 0.36 0.12 0.09 -0.04 2.15 2.68 1brwA1 MET 3 HB3 0.16 -0.01 0.13 -0.04 2.03 2.27 1brwA1 MET 3 HG2 0.07 0.03 -0.07 -0.04 2.63 2.63 1brwA1 MET 3 HG3 0.09 -0.02 -0.21 -0.04 2.56 2.38 1brwA1 MET 3 HE3 0.01 0.01 -0.17 -0.04 2.10 1.91 1brwA1 VAL 4 H 0.08 0.14 -0.11 -0.55 8.24 7.80 1brwA1 VAL 4 HA 0.06 0.09 0.35 -0.75 4.13 3.87 1brwA1 VAL 4 HB 0.05 0.06 0.04 -0.04 2.12 2.23 1brwA1 VAL 4 HG13 0.08 0.01 0.05 -0.04 0.97 1.08 1brwA1 VAL 4 HG23 0.03 0.01 -0.05 -0.04 0.95 0.91 1brwA1 ASP 5 H 0.01 0.15 -0.32 -0.55 8.40 7.68 1brwA1 ASP 5 HA -0.00 0.08 0.36 -0.75 4.63 4.31 1brwA1 ASP 5 HB2 -0.06 0.12 0.10 -0.04 2.71 2.82 1brwA1 ASP 5 HB3 -0.04 0.02 0.03 -0.04 2.70 2.67 1brwA1 LEU 6 H 0.01 0.35 -0.29 -0.55 8.37 7.89 1brwA1 LEU 6 HA -0.00 0.05 0.53 -0.75 4.35 4.17 1brwA1 LEU 6 HB2 0.07 0.13 0.09 -0.04 1.64 1.90 1brwA1 LEU 6 HB3 0.04 -0.04 -0.01 -0.04 1.64 1.59 1brwA1 LEU 6 HG -0.09 0.18 -0.01 -0.04 1.64 1.68 1brwA1 LEU 6 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.81 1brwA1 LEU 6 HD23 -0.08 -0.02 -0.07 -0.04 0.89 0.67 1brwA1 ILE 7 H 0.04 0.50 -0.03 -0.55 8.25 8.22 1brwA1 ILE 7 HA 0.04 0.03 0.43 -0.75 4.18 3.93 1brwA1 ILE 7 HB 0.04 0.12 0.16 -0.04 1.89 2.17 1brwA1 ILE 7 HG12 0.04 -0.02 0.02 -0.04 1.49 1.50 1brwA1 ILE 7 HG13 0.06 0.11 0.03 -0.04 1.21 1.37 1brwA1 ILE 7 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.77 1brwA1 ILE 7 HD13 0.06 -0.04 -0.04 -0.04 0.88 0.82 1brwA1 ALA 8 H 0.02 0.49 -0.20 -0.55 8.40 8.16 1brwA1 ALA 8 HA 0.02 0.02 0.32 -0.75 4.34 3.95 1brwA1 ALA 8 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 1brwA1 LYS 9 H 0.01 0.32 -0.30 -0.55 8.42 7.90 1brwA1 LYS 9 HA 0.00 0.02 0.35 -0.75 4.32 3.94 1brwA1 LYS 9 HB2 0.01 0.12 0.12 -0.04 1.87 2.08 1brwA1 LYS 9 HB3 0.00 -0.03 -0.16 -0.04 1.79 1.56 1brwA1 LYS 9 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 1brwA1 LYS 9 HG3 -0.01 0.26 0.09 -0.04 1.46 1.76 1brwA1 LYS 9 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.55 1brwA1 LYS 9 HD3 -0.02 -0.07 -0.03 -0.04 1.68 1.53 1brwA1 LYS 9 HE2 -0.00 0.04 -0.22 -0.04 2.99 2.76 1brwA1 LYS 9 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1brwA1 LYS 10 H 0.02 0.43 -0.23 -0.55 8.42 8.08 1brwA1 LYS 10 HA 0.03 0.16 0.42 -0.75 4.32 4.17 1brwA1 LYS 10 HB2 0.03 -0.06 0.08 -0.04 1.87 1.88 1brwA1 LYS 10 HB3 0.04 0.09 0.14 -0.04 1.79 2.01 1brwA1 LYS 10 HG2 0.04 -0.06 -0.09 -0.04 1.46 1.31 1brwA1 LYS 10 HG3 0.05 -0.01 -0.35 -0.04 1.46 1.12 1brwA1 LYS 10 HD2 0.04 0.04 -0.07 -0.04 1.69 1.66 1brwA1 LYS 10 HD3 0.04 0.01 0.07 -0.04 1.68 1.75 1brwA1 LYS 10 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1brwA1 LYS 10 HE3 0.03 -0.12 -0.01 -0.04 2.99 2.85 1brwA1 ARG 11 H 0.03 0.56 -0.07 -0.55 8.46 8.43 1brwA1 ARG 11 HA 0.04 0.02 0.41 -0.75 4.34 4.06 1brwA1 ARG 11 HB2 0.03 -0.01 0.07 -0.04 1.90 1.95 1brwA1 ARG 11 HB3 0.02 0.09 0.15 -0.04 1.80 2.02 1brwA1 ARG 11 HG2 0.00 0.03 -0.17 -0.04 1.67 1.49 1brwA1 ARG 11 HG3 0.01 -0.03 0.02 -0.04 1.67 1.63 1brwA1 ARG 11 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1brwA1 ARG 11 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.10 1brwA1 ASP 12 H 0.02 0.49 -0.26 -0.55 8.40 8.09 1brwA1 ASP 12 HA 0.01 0.08 0.54 -0.75 4.63 4.50 1brwA1 ASP 12 HB2 0.01 0.06 0.09 -0.04 2.71 2.82 1brwA1 ASP 12 HB3 0.00 -0.07 0.16 -0.04 2.70 2.76 1brwA1 GLY 13 H 0.02 0.49 -0.78 -0.55 8.43 7.62 1brwA1 GLY 13 HA2 0.02 0.10 0.30 -0.51 4.01 3.92 1brwA1 GLY 13 HA3 0.02 -0.03 0.38 -0.51 4.01 3.87 1brwA1 LYS 14 H 0.01 0.63 -0.05 -0.55 8.42 8.46 1brwA1 LYS 14 HA 0.01 0.09 0.73 -0.75 4.32 4.39 1brwA1 LYS 14 HB2 0.01 0.02 -0.02 -0.04 1.87 1.84 1brwA1 LYS 14 HB3 0.00 -0.08 0.02 -0.04 1.79 1.69 1brwA1 LYS 14 HG2 0.00 -0.06 -0.03 -0.04 1.46 1.33 1brwA1 LYS 14 HG3 0.01 0.16 -0.25 -0.04 1.46 1.33 1brwA1 LYS 14 HD2 0.00 0.01 -0.02 -0.04 1.69 1.63 1brwA1 LYS 14 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1brwA1 LYS 14 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1brwA1 LYS 14 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1brwA1 ALA 15 H 0.01 0.11 0.11 -0.55 8.40 8.08 1brwA1 ALA 15 HA 0.01 0.14 0.77 -0.75 4.34 4.51 1brwA1 ALA 15 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 1brwA1 LEU 16 H 0.02 0.14 0.13 -0.55 8.37 8.11 1brwA1 LEU 16 HA 0.01 0.10 0.63 -0.75 4.35 4.33 1brwA1 LEU 16 HB2 0.03 -0.02 0.06 -0.04 1.64 1.67 1brwA1 LEU 16 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 1brwA1 LEU 16 HG 0.02 0.10 -0.05 -0.04 1.64 1.67 1brwA1 LEU 16 HD13 0.04 0.01 -0.07 -0.04 0.93 0.87 1brwA1 LEU 16 HD23 0.02 0.03 -0.04 -0.04 0.89 0.86 1brwA1 THR 17 H 0.01 0.10 0.15 -0.55 8.28 7.99 1brwA1 THR 17 HA 0.01 0.20 0.59 -0.75 4.39 4.43 1brwA1 THR 17 HB 0.01 -0.03 0.14 -0.04 4.32 4.40 1brwA1 THR 17 HG23 -0.01 0.06 0.03 -0.04 1.22 1.26 1brwA1 LYS 18 H 0.02 0.22 0.15 -0.55 8.42 8.25 1brwA1 LYS 18 HA 0.03 0.11 0.40 -0.75 4.32 4.11 1brwA1 LYS 18 HB2 0.02 0.06 0.14 -0.04 1.87 2.04 1brwA1 LYS 18 HB3 0.02 -0.02 0.13 -0.04 1.79 1.89 1brwA1 LYS 18 HG2 0.03 0.01 -0.18 -0.04 1.46 1.28 1brwA1 LYS 18 HG3 0.03 0.01 0.06 -0.04 1.46 1.51 1brwA1 LYS 18 HD2 0.02 0.03 0.01 -0.04 1.69 1.70 1brwA1 LYS 18 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1brwA1 LYS 18 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 1brwA1 LYS 18 HE3 0.02 0.06 -0.02 -0.04 2.99 3.00 1brwA1 GLU 19 H 0.03 0.08 -0.16 -0.55 8.60 8.00 1brwA1 GLU 19 HA 0.06 0.14 0.31 -0.75 4.29 4.05 1brwA1 GLU 19 HB2 0.01 -0.05 0.00 -0.04 2.09 2.01 1brwA1 GLU 19 HB3 0.03 0.09 -0.02 -0.04 1.99 2.05 1brwA1 GLU 19 HG2 0.03 0.08 0.00 -0.04 2.34 2.41 1brwA1 GLU 19 HG3 0.02 -0.10 0.05 -0.04 2.34 2.27 1brwA1 GLU 20 H 0.03 0.04 -0.36 -0.55 8.60 7.76 1brwA1 GLU 20 HA 0.06 0.11 0.45 -0.75 4.29 4.16 1brwA1 GLU 20 HB2 0.03 0.01 0.15 -0.04 2.09 2.23 1brwA1 GLU 20 HB3 0.03 0.04 0.00 -0.04 1.99 2.02 1brwA1 GLU 20 HG2 -0.11 0.07 0.00 -0.04 2.34 2.26 1brwA1 GLU 20 HG3 -0.04 -0.07 0.01 -0.04 2.34 2.20 1brwA1 ILE 21 H 0.07 0.56 -0.15 -0.55 8.25 8.18 1brwA1 ILE 21 HA 0.10 0.01 0.28 -0.75 4.18 3.81 1brwA1 ILE 21 HB 0.05 0.09 0.05 -0.04 1.89 2.04 1brwA1 ILE 21 HG12 0.05 -0.03 -0.07 -0.04 1.49 1.40 1brwA1 ILE 21 HG13 0.05 0.11 -0.13 -0.04 1.21 1.20 1brwA1 ILE 21 HG23 0.05 -0.00 -0.23 -0.04 0.93 0.70 1brwA1 ILE 21 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.77 1brwA1 GLU 22 H 0.10 0.57 -0.18 -0.55 8.60 8.54 1brwA1 GLU 22 HA 0.06 0.04 0.42 -0.75 4.29 4.05 1brwA1 GLU 22 HB2 0.10 0.03 0.09 -0.04 2.09 2.26 1brwA1 GLU 22 HB3 0.07 0.01 0.00 -0.04 1.99 2.03 1brwA1 GLU 22 HG2 0.04 -0.02 0.01 -0.04 2.34 2.33 1brwA1 GLU 22 HG3 0.05 0.21 0.02 -0.04 2.34 2.59 1brwA1 TRP 23 H 0.29 0.44 -0.28 -0.55 7.97 7.87 1brwA1 TRP 23 HA 0.01 0.03 0.38 -0.75 4.62 4.29 1brwA1 TRP 23 HB2 0.01 0.07 0.13 -0.04 3.23 3.39 1brwA1 TRP 23 HB3 0.01 0.11 0.16 -0.04 3.23 3.46 1brwA1 TRP 23 HD1 0.01 0.00 -0.00 -0.04 7.22 7.18 1brwA1 TRP 23 HE1 0.01 0.03 -0.03 -0.04 10.20 10.18 1brwA1 TRP 23 HE3 0.01 0.07 -0.26 -0.04 7.59 7.37 1brwA1 TRP 23 HZ2 0.01 0.10 -0.04 -0.04 7.44 7.46 1brwA1 TRP 23 HZ3 0.00 -0.10 -0.17 -0.04 7.13 6.83 1brwA1 TRP 23 HH2 0.01 -0.15 -0.09 -0.04 7.19 6.91 1brwA1 ILE 24 H 0.29 0.48 -0.25 -0.55 8.25 8.22 1brwA1 ILE 24 HA -0.01 -0.02 0.32 -0.75 4.18 3.72 1brwA1 ILE 24 HB 0.12 0.14 0.15 -0.04 1.89 2.26 1brwA1 ILE 24 HG12 0.31 -0.08 -0.05 -0.04 1.49 1.63 1brwA1 ILE 24 HG13 0.44 0.14 -0.01 -0.04 1.21 1.75 1brwA1 ILE 24 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.74 1brwA1 ILE 24 HD13 0.12 -0.03 -0.15 -0.04 0.88 0.78 1brwA1 VAL 25 H 0.05 0.59 -0.02 -0.55 8.24 8.31 1brwA1 VAL 25 HA 0.07 -0.01 0.34 -0.75 4.13 3.78 1brwA1 VAL 25 HB 0.03 0.08 0.09 -0.04 2.12 2.28 1brwA1 VAL 25 HG13 0.04 -0.00 -0.24 -0.04 0.97 0.73 1brwA1 VAL 25 HG23 0.05 0.04 0.01 -0.04 0.95 1.01 1brwA1 ARG 26 H -0.05 0.53 -0.15 -0.55 8.46 8.23 1brwA1 ARG 26 HA -0.06 0.07 0.47 -0.75 4.34 4.06 1brwA1 ARG 26 HB2 -0.08 -0.02 0.07 -0.04 1.90 1.82 1brwA1 ARG 26 HB3 -0.04 0.04 0.09 -0.04 1.80 1.84 1brwA1 ARG 26 HG2 -0.10 0.27 0.13 -0.04 1.67 1.93 1brwA1 ARG 26 HG3 -0.24 0.00 -0.07 -0.04 1.67 1.32 1brwA1 ARG 26 HD2 -0.07 -0.03 -0.05 -0.04 3.22 3.03 1brwA1 ARG 26 HD3 -0.03 0.00 -0.03 -0.04 3.22 3.13 1brwA1 GLY 27 H -0.30 0.46 -0.25 -0.55 8.43 7.80 1brwA1 GLY 27 HA2 -0.28 0.01 0.41 -0.51 4.01 3.64 1brwA1 GLY 27 HA3 -0.50 0.09 0.28 -0.51 4.01 3.37 1brwA1 TYR 28 H -0.01 0.56 -0.13 -0.55 8.29 8.15 1brwA1 TYR 28 HA -0.12 0.10 0.48 -0.75 4.56 4.27 1brwA1 TYR 28 HB2 -0.08 -0.04 0.05 -0.04 3.06 2.95 1brwA1 TYR 28 HB3 -0.07 0.10 0.13 -0.04 2.98 3.10 1brwA1 TYR 28 HD2 -0.05 0.13 -0.01 -0.04 7.15 7.18 1brwA1 TYR 28 HE2 -0.02 -0.07 -0.12 -0.04 6.85 6.59 1brwA1 THR 29 H -0.07 0.50 -0.09 -0.55 8.28 8.08 1brwA1 THR 29 HA -0.31 0.02 0.43 -0.75 4.39 3.78 1brwA1 THR 29 HB -0.08 0.07 0.14 -0.04 4.32 4.41 1brwA1 THR 29 HG23 -0.09 -0.00 -0.03 -0.04 1.22 1.06 1brwA1 ASN 30 H -0.13 0.48 -0.16 -0.55 8.53 8.17 1brwA1 ASN 30 HA -0.10 0.16 0.68 -0.75 4.76 4.75 1brwA1 ASN 30 HB2 -0.07 -0.04 0.15 -0.04 2.88 2.88 1brwA1 ASN 30 HB3 -0.08 0.03 0.10 -0.04 2.79 2.79 1brwA1 ASN 30 HD21 -0.15 -0.11 -0.10 -0.04 7.03 6.62 1brwA1 ASN 30 HD22 -0.11 0.01 -0.04 -0.04 7.74 7.56 1brwA1 GLY 31 H -0.15 0.27 -0.57 -0.55 8.43 7.44 1brwA1 GLY 31 HA2 -0.10 0.04 0.24 -0.51 4.01 3.67 1brwA1 GLY 31 HA3 -0.08 0.11 0.54 -0.51 4.01 4.07 1brwA1 ASP 32 H -0.11 0.28 -0.07 -0.55 8.40 7.94 1brwA1 ASP 32 HA -0.06 0.12 0.61 -0.75 4.63 4.55 1brwA1 ASP 32 HB2 -0.16 0.01 0.08 -0.04 2.71 2.61 1brwA1 ASP 32 HB3 -0.11 -0.06 0.04 -0.04 2.70 2.53 1brwA1 ILE 33 H -0.08 0.39 -0.32 -0.55 8.25 7.70 1brwA1 ILE 33 HA -0.08 0.12 0.79 -0.75 4.18 4.27 1brwA1 ILE 33 HB -0.01 0.01 -0.17 -0.04 1.89 1.68 1brwA1 ILE 33 HG12 -0.15 0.00 -0.11 -0.04 1.49 1.20 1brwA1 ILE 33 HG13 -0.32 -0.05 -0.33 -0.04 1.21 0.47 1brwA1 ILE 33 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.72 1brwA1 ILE 33 HD13 -0.41 0.04 -0.03 -0.04 0.88 0.45 1brwA1 PRO 34 HA -0.08 0.17 0.46 -0.51 4.44 4.49 1brwA1 PRO 34 HB2 -0.68 -0.15 0.05 -0.04 2.28 1.46 1brwA1 PRO 34 HB3 -0.20 0.15 0.10 -0.04 2.02 2.04 1brwA1 PRO 34 HG2 -0.81 -0.16 0.04 -0.04 2.03 1.05 1brwA1 PRO 34 HG3 -0.51 0.10 0.05 -0.04 2.03 1.63 1brwA1 PRO 34 HD2 -0.14 0.06 0.21 -0.04 3.68 3.78 1brwA1 PRO 34 HD3 -0.12 0.30 -0.04 -0.04 3.65 3.75 1brwA1 ASP 35 H -0.00 0.23 0.17 -0.55 8.40 8.25 1brwA1 ASP 35 HA 0.06 0.13 0.46 -0.75 4.63 4.53 1brwA1 ASP 35 HB2 0.07 -0.01 0.14 -0.04 2.71 2.87 1brwA1 ASP 35 HB3 0.07 0.03 0.02 -0.04 2.70 2.78 1brwA1 TYR 36 H -0.04 0.13 -0.17 -0.55 8.29 7.66 1brwA1 TYR 36 HA 0.01 0.11 0.33 -0.75 4.56 4.26 1brwA1 TYR 36 HB2 0.01 0.05 0.07 -0.04 3.06 3.15 1brwA1 TYR 36 HB3 0.02 0.04 0.07 -0.04 2.98 3.06 1brwA1 TYR 36 HD2 0.02 0.01 -0.18 -0.04 7.15 6.95 1brwA1 TYR 36 HE2 0.02 0.02 -0.02 -0.04 6.85 6.83 1brwA1 GLN 37 H -0.30 0.32 -0.47 -0.55 8.47 7.47 1brwA1 GLN 37 HA 0.07 0.13 0.71 -0.75 4.36 4.51 1brwA1 GLN 37 HB2 -0.18 0.17 0.03 -0.04 2.15 2.13 1brwA1 GLN 37 HB3 -0.01 -0.04 -0.05 -0.04 2.02 1.88 1brwA1 GLN 37 HG2 0.11 -0.01 -0.02 -0.04 2.40 2.44 1brwA1 GLN 37 HG3 -0.06 -0.02 -0.10 -0.04 2.39 2.16 1brwA1 GLN 37 HE21 0.10 -0.01 0.04 -0.04 6.97 7.06 1brwA1 GLN 37 HE22 0.14 0.01 -0.00 -0.04 7.69 7.79 1brwA1 MET 38 H -0.12 0.34 -0.11 -0.55 8.47 8.04 1brwA1 MET 38 HA -0.14 0.04 0.43 -0.75 4.52 4.09 1brwA1 MET 38 HB2 -0.38 0.10 0.02 -0.04 2.15 1.85 1brwA1 MET 38 HB3 -0.34 0.07 0.05 -0.04 2.03 1.76 1brwA1 MET 38 HG2 -1.58 0.05 -0.06 -0.04 2.63 1.00 1brwA1 MET 38 HG3 -0.43 -0.03 -0.07 -0.04 2.56 1.98 1brwA1 MET 38 HE3 -0.20 0.00 -0.08 -0.04 2.10 1.78 1brwA1 SER 39 H -0.04 0.64 -0.06 -0.55 8.46 8.46 1brwA1 SER 39 HA -0.04 0.07 0.44 -0.75 4.49 4.21 1brwA1 SER 39 HB2 0.01 0.03 -0.03 -0.04 3.95 3.92 1brwA1 SER 39 HB3 0.00 0.02 0.01 -0.04 3.93 3.93 1brwA1 ALA 40 H 0.03 0.23 -0.39 -0.55 8.40 7.72 1brwA1 ALA 40 HA 0.04 0.07 0.39 -0.75 4.34 4.09 1brwA1 ALA 40 HB3 0.06 0.05 0.10 -0.04 1.41 1.57 1brwA1 LEU 41 H 0.01 0.42 -0.24 -0.55 8.37 8.01 1brwA1 LEU 41 HA 0.04 0.02 0.37 -0.75 4.35 4.02 1brwA1 LEU 41 HB2 0.02 -0.01 0.08 -0.04 1.64 1.69 1brwA1 LEU 41 HB3 -0.03 0.12 0.13 -0.04 1.64 1.82 1brwA1 LEU 41 HG 0.01 0.01 -0.32 -0.04 1.64 1.29 1brwA1 LEU 41 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.88 1brwA1 LEU 41 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1brwA1 ALA 42 H -0.02 0.52 -0.29 -0.55 8.40 8.07 1brwA1 ALA 42 HA 0.02 -0.03 0.36 -0.75 4.34 3.94 1brwA1 ALA 42 HB3 -0.02 0.05 0.07 -0.04 1.41 1.46 1brwA1 MET 43 H 0.04 0.47 -0.26 -0.55 8.47 8.17 1brwA1 MET 43 HA 0.07 0.06 0.50 -0.75 4.52 4.39 1brwA1 MET 43 HB2 0.04 0.07 0.09 -0.04 2.15 2.32 1brwA1 MET 43 HB3 0.10 0.05 0.12 -0.04 2.03 2.26 1brwA1 MET 43 HG2 0.13 -0.02 -0.01 -0.04 2.63 2.69 1brwA1 MET 43 HG3 0.35 -0.03 -0.08 -0.04 2.56 2.75 1brwA1 MET 43 HE3 -0.09 0.01 -0.01 -0.04 2.10 1.97 1brwA1 ALA 44 H 0.10 0.53 -0.11 -0.55 8.40 8.37 1brwA1 ALA 44 HA 0.19 0.03 0.38 -0.75 4.34 4.19 1brwA1 ALA 44 HB3 0.07 0.02 0.05 -0.04 1.41 1.52 1brwA1 ILE 45 H 0.08 0.52 -0.24 -0.55 8.25 8.05 1brwA1 ILE 45 HA 0.05 0.07 0.45 -0.75 4.18 4.01 1brwA1 ILE 45 HB 0.05 0.17 0.08 -0.04 1.89 2.14 1brwA1 ILE 45 HG12 0.03 -0.02 -0.05 -0.04 1.49 1.41 1brwA1 ILE 45 HG13 0.04 0.16 -0.00 -0.04 1.21 1.37 1brwA1 ILE 45 HG23 0.01 -0.03 -0.19 -0.04 0.93 0.68 1brwA1 ILE 45 HD13 0.02 -0.04 -0.14 -0.04 0.88 0.68 1brwA1 TYR 46 H 0.14 0.45 -0.22 -0.55 8.29 8.11 1brwA1 TYR 46 HA -0.10 -0.09 0.42 -0.75 4.56 4.04 1brwA1 TYR 46 HB2 -0.12 0.02 0.13 -0.04 3.06 3.04 1brwA1 TYR 46 HB3 -0.23 0.19 0.19 -0.04 2.98 3.09 1brwA1 TYR 46 HD2 -0.86 -0.02 -0.25 -0.04 7.15 5.98 1brwA1 TYR 46 HE2 -0.35 -0.05 0.00 -0.04 6.85 6.41 1brwA1 PHE 47 H 0.23 0.32 -0.37 -0.55 8.34 7.96 1brwA1 PHE 47 HA 0.04 0.10 0.74 -0.75 4.62 4.75 1brwA1 PHE 47 HB2 0.09 0.08 0.12 -0.04 3.15 3.40 1brwA1 PHE 47 HB3 0.06 -0.03 0.01 -0.04 3.06 3.06 1brwA1 PHE 47 HD2 0.11 0.07 0.00 -0.04 7.28 7.42 1brwA1 PHE 47 HE2 0.06 -0.03 -0.01 -0.04 7.38 7.35 1brwA1 PHE 47 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.25 1brwA1 ARG 48 H 0.13 0.49 0.13 -0.55 8.46 8.66 1brwA1 ARG 48 HA 0.07 0.13 0.94 -0.75 4.34 4.73 1brwA1 ARG 48 HB2 0.07 0.07 0.13 -0.04 1.90 2.13 1brwA1 ARG 48 HB3 0.04 -0.07 0.10 -0.04 1.80 1.83 1brwA1 ARG 48 HG2 0.10 -0.08 0.04 -0.04 1.67 1.69 1brwA1 ARG 48 HG3 0.05 0.22 0.17 -0.04 1.67 2.07 1brwA1 ARG 48 HD2 0.04 -0.07 0.09 -0.04 3.22 3.24 1brwA1 ARG 48 HD3 0.07 0.02 -0.07 -0.04 3.22 3.20 1brwA1 GLY 49 H 0.01 0.49 0.10 -0.55 8.43 8.48 1brwA1 GLY 49 HA2 -0.02 -0.00 0.35 -0.51 4.01 3.82 1brwA1 GLY 49 HA3 -0.02 0.03 0.45 -0.51 4.01 3.97 1brwA1 MET 50 H -0.01 0.20 0.20 -0.55 8.47 8.32 1brwA1 MET 50 HA 0.01 0.20 0.71 -0.75 4.52 4.68 1brwA1 MET 50 HB2 0.00 -0.07 -0.04 -0.04 2.15 2.01 1brwA1 MET 50 HB3 0.01 -0.08 0.02 -0.04 2.03 1.93 1brwA1 MET 50 HG2 0.02 0.12 -0.02 -0.04 2.63 2.70 1brwA1 MET 50 HG3 0.01 -0.02 -0.42 -0.04 2.56 2.09 1brwA1 MET 50 HE3 0.02 0.00 -0.08 -0.04 2.10 2.00 1brwA1 THR 51 H 0.01 0.10 0.15 -0.55 8.28 7.99 1brwA1 THR 51 HA 0.00 0.22 0.60 -0.75 4.39 4.46 1brwA1 THR 51 HB 0.00 -0.02 0.18 -0.04 4.32 4.45 1brwA1 THR 51 HG23 0.00 0.06 0.05 -0.04 1.22 1.30 1brwA1 GLU 52 H 0.00 0.22 0.18 -0.55 8.60 8.45 1brwA1 GLU 52 HA -0.00 0.12 0.40 -0.75 4.29 4.05 1brwA1 GLU 52 HB2 -0.00 0.03 0.17 -0.04 2.09 2.25 1brwA1 GLU 52 HB3 0.00 0.03 0.07 -0.04 1.99 2.05 1brwA1 GLU 52 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.33 1brwA1 GLU 52 HG3 -0.00 -0.02 0.09 -0.04 2.34 2.37 1brwA1 GLU 53 H 0.00 0.07 -0.16 -0.55 8.60 7.96 1brwA1 GLU 53 HA 0.01 0.16 0.38 -0.75 4.29 4.07 1brwA1 GLU 53 HB2 0.00 0.04 0.08 -0.04 2.09 2.17 1brwA1 GLU 53 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 1brwA1 GLU 53 HG2 0.01 -0.03 -0.10 -0.04 2.34 2.18 1brwA1 GLU 53 HG3 0.01 0.05 0.05 -0.04 2.34 2.40 1brwA1 GLU 54 H 0.01 0.04 -0.25 -0.55 8.60 7.85 1brwA1 GLU 54 HA 0.01 0.09 0.44 -0.75 4.29 4.08 1brwA1 GLU 54 HB2 0.01 -0.02 0.16 -0.04 2.09 2.20 1brwA1 GLU 54 HB3 0.01 0.07 -0.05 -0.04 1.99 1.98 1brwA1 GLU 54 HG2 0.02 0.17 0.08 -0.04 2.34 2.57 1brwA1 GLU 54 HG3 0.01 -0.05 0.08 -0.04 2.34 2.34 1brwA1 THR 55 H 0.01 0.49 -0.23 -0.55 8.28 8.00 1brwA1 THR 55 HA 0.01 0.04 0.39 -0.75 4.39 4.07 1brwA1 THR 55 HB 0.00 0.12 0.01 -0.04 4.32 4.41 1brwA1 THR 55 HG23 0.00 0.00 -0.02 -0.04 1.22 1.17 1brwA1 ALA 56 H 0.01 0.35 -0.29 -0.55 8.40 7.92 1brwA1 ALA 56 HA 0.00 0.07 0.44 -0.75 4.34 4.11 1brwA1 ALA 56 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 1brwA1 ALA 57 H 0.01 0.43 -0.14 -0.55 8.40 8.16 1brwA1 ALA 57 HA 0.02 0.05 0.42 -0.75 4.34 4.07 1brwA1 ALA 57 HB3 0.02 0.02 0.10 -0.04 1.41 1.52 1brwA1 LEU 58 H 0.02 0.43 -0.30 -0.55 8.37 7.97 1brwA1 LEU 58 HA 0.03 0.01 0.37 -0.75 4.35 4.00 1brwA1 LEU 58 HB2 0.02 -0.00 0.04 -0.04 1.64 1.66 1brwA1 LEU 58 HB3 0.02 0.11 0.10 -0.04 1.64 1.83 1brwA1 LEU 58 HG 0.02 0.02 -0.23 -0.04 1.64 1.42 1brwA1 LEU 58 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.87 1brwA1 LEU 58 HD23 0.02 0.00 -0.13 -0.04 0.89 0.74 1brwA1 THR 59 H 0.01 0.42 -0.29 -0.55 8.28 7.86 1brwA1 THR 59 HA 0.01 0.06 0.41 -0.75 4.39 4.11 1brwA1 THR 59 HB 0.00 0.17 0.16 -0.04 4.32 4.61 1brwA1 THR 59 HG23 -0.01 0.00 -0.16 -0.04 1.22 1.02 1brwA1 MET 60 H 0.01 0.50 -0.06 -0.55 8.47 8.37 1brwA1 MET 60 HA 0.01 0.08 0.42 -0.75 4.52 4.27 1brwA1 MET 60 HB2 0.01 0.00 0.11 -0.04 2.15 2.24 1brwA1 MET 60 HB3 0.01 -0.01 0.03 -0.04 2.03 2.02 1brwA1 MET 60 HG2 0.01 0.15 0.02 -0.04 2.63 2.77 1brwA1 MET 60 HG3 0.01 -0.01 -0.01 -0.04 2.56 2.50 1brwA1 MET 60 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 1brwA1 ALA 61 H 0.02 0.50 -0.26 -0.55 8.40 8.12 1brwA1 ALA 61 HA 0.02 0.03 0.39 -0.75 4.34 4.02 1brwA1 ALA 61 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 1brwA1 MET 62 H 0.02 0.40 -0.36 -0.55 8.47 7.98 1brwA1 MET 62 HA 0.02 -0.00 0.54 -0.75 4.52 4.32 1brwA1 MET 62 HB2 0.02 0.20 0.14 -0.04 2.15 2.46 1brwA1 MET 62 HB3 0.02 -0.07 -0.04 -0.04 2.03 1.89 1brwA1 MET 62 HG2 0.05 -0.12 -0.11 -0.04 2.63 2.41 1brwA1 MET 62 HG3 0.03 0.09 -0.04 -0.04 2.56 2.60 1brwA1 MET 62 HE3 0.02 0.09 -0.26 -0.04 2.10 1.91 1brwA1 VAL 63 H 0.01 0.38 -0.15 -0.55 8.24 7.93 1brwA1 VAL 63 HA -0.00 0.05 0.51 -0.75 4.13 3.94 1brwA1 VAL 63 HB 0.00 0.09 0.20 -0.04 2.12 2.37 1brwA1 VAL 63 HG13 0.00 0.00 -0.11 -0.04 0.97 0.82 1brwA1 VAL 63 HG23 -0.00 0.09 0.07 -0.04 0.95 1.07 1brwA1 GLN 64 H 0.01 0.42 -0.17 -0.55 8.47 8.18 1brwA1 GLN 64 HA 0.00 0.07 0.32 -0.75 4.36 4.00 1brwA1 GLN 64 HB2 0.01 0.12 0.06 -0.04 2.15 2.29 1brwA1 GLN 64 HB3 0.00 -0.06 0.04 -0.04 2.02 1.97 1brwA1 GLN 64 HG2 0.01 -0.05 0.01 -0.04 2.40 2.33 1brwA1 GLN 64 HG3 0.01 0.30 0.10 -0.04 2.39 2.76 1brwA1 GLN 64 HE21 0.02 -0.10 -0.13 -0.04 6.97 6.72 1brwA1 GLN 64 HE22 0.01 0.02 -0.20 -0.04 7.69 7.49 1brwA1 SER 65 H 0.00 0.17 -0.54 -0.55 8.46 7.55 1brwA1 SER 65 HA -0.01 0.05 0.51 -0.75 4.49 4.28 1brwA1 SER 65 HB2 -0.02 -0.06 0.14 -0.04 3.95 3.98 1brwA1 SER 65 HB3 -0.00 0.06 0.14 -0.04 3.93 4.08 1brwA1 GLY 66 H -0.00 0.41 -0.34 -0.55 8.43 7.95 1brwA1 GLY 66 HA2 -0.01 0.17 0.91 -0.51 4.01 4.58 1brwA1 GLY 66 HA3 -0.01 -0.13 0.48 -0.51 4.01 3.84 1brwA1 GLU 67 H -0.00 0.21 0.25 -0.55 8.60 8.52 1brwA1 GLU 67 HA 0.00 0.14 0.71 -0.75 4.29 4.39 1brwA1 GLU 67 HB2 0.00 0.00 -0.01 -0.04 2.09 2.05 1brwA1 GLU 67 HB3 0.01 0.01 0.05 -0.04 1.99 2.01 1brwA1 GLU 67 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.29 1brwA1 GLU 67 HG3 -0.00 0.01 0.01 -0.04 2.34 2.31 1brwA1 MET 68 H 0.01 0.12 0.18 -0.55 8.47 8.23 1brwA1 MET 68 HA 0.01 0.26 0.97 -0.75 4.52 5.00 1brwA1 MET 68 HB2 0.01 -0.10 0.11 -0.04 2.15 2.13 1brwA1 MET 68 HB3 0.01 0.11 -0.04 -0.04 2.03 2.07 1brwA1 MET 68 HG2 0.00 0.04 -0.20 -0.04 2.63 2.43 1brwA1 MET 68 HG3 0.00 -0.06 -0.03 -0.04 2.56 2.44 1brwA1 MET 68 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.03 1brwA1 LEU 69 H 0.02 0.74 0.22 -0.55 8.37 8.81 1brwA1 LEU 69 HA 0.03 -0.03 0.59 -0.75 4.35 4.19 1brwA1 LEU 69 HB2 0.06 0.16 -0.01 -0.04 1.64 1.81 1brwA1 LEU 69 HB3 0.08 -0.02 -0.16 -0.04 1.64 1.50 1brwA1 LEU 69 HG 0.05 0.05 -0.02 -0.04 1.64 1.68 1brwA1 LEU 69 HD13 0.16 0.01 -0.01 -0.04 0.93 1.05 1brwA1 LEU 69 HD23 0.05 -0.04 -0.06 -0.04 0.89 0.80 1brwA1 ASP 70 H 0.03 0.13 0.16 -0.55 8.40 8.17 1brwA1 ASP 70 HA 0.01 0.17 0.76 -0.75 4.63 4.82 1brwA1 ASP 70 HB2 0.01 0.08 0.10 -0.04 2.71 2.85 1brwA1 ASP 70 HB3 0.01 -0.04 0.22 -0.04 2.70 2.85 1brwA1 LEU 71 H 0.00 0.33 0.09 -0.55 8.37 8.25 1brwA1 LEU 71 HA -0.02 0.15 0.87 -0.75 4.35 4.60 1brwA1 LEU 71 HB2 -0.01 0.14 -0.01 -0.04 1.64 1.71 1brwA1 LEU 71 HB3 -0.06 -0.01 0.11 -0.04 1.64 1.64 1brwA1 LEU 71 HG 0.04 0.07 -0.27 -0.04 1.64 1.44 1brwA1 LEU 71 HD13 0.02 0.02 -0.16 -0.04 0.93 0.77 1brwA1 LEU 71 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.70 1brwA1 SER 72 H -0.01 0.05 -0.15 -0.55 8.46 7.81 1brwA1 SER 72 HA -0.02 0.20 0.36 -0.75 4.49 4.28 1brwA1 SER 72 HB2 -0.01 0.03 0.05 -0.04 3.95 3.98 1brwA1 SER 72 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 1brwA1 SER 73 H -0.02 0.03 -0.48 -0.55 8.46 7.45 1brwA1 SER 73 HA -0.02 0.02 0.29 -0.75 4.49 4.02 1brwA1 SER 73 HB2 -0.01 -0.05 0.02 -0.04 3.95 3.86 1brwA1 SER 73 HB3 -0.03 0.02 -0.06 -0.04 3.93 3.82 1brwA1 ILE 74 H -0.04 0.50 -0.49 -0.55 8.25 7.67 1brwA1 ILE 74 HA -0.04 0.05 0.70 -0.75 4.18 4.13 1brwA1 ILE 74 HB -0.06 0.11 0.07 -0.04 1.89 1.97 1brwA1 ILE 74 HG12 -0.10 0.02 -0.07 -0.04 1.49 1.31 1brwA1 ILE 74 HG13 -0.08 -0.17 -0.14 -0.04 1.21 0.78 1brwA1 ILE 74 HG23 -0.06 0.02 -0.22 -0.04 0.93 0.63 1brwA1 ILE 74 HD13 -0.19 -0.02 -0.05 -0.04 0.88 0.59 1brwA1 ARG 75 H -0.03 0.10 0.09 -0.55 8.46 8.07 1brwA1 ARG 75 HA -0.02 0.14 0.75 -0.75 4.34 4.45 1brwA1 ARG 75 HB2 -0.02 -0.01 0.12 -0.04 1.90 1.95 1brwA1 ARG 75 HB3 -0.02 -0.04 0.00 -0.04 1.80 1.71 1brwA1 ARG 75 HG2 -0.01 0.01 -0.02 -0.04 1.67 1.60 1brwA1 ARG 75 HG3 -0.02 0.07 -0.11 -0.04 1.67 1.57 1brwA1 ARG 75 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.18 1brwA1 ARG 75 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.12 1brwA1 GLY 76 H -0.02 0.07 0.18 -0.55 8.43 8.11 1brwA1 GLY 76 HA2 -0.02 -0.05 0.34 -0.51 4.01 3.77 1brwA1 GLY 76 HA3 -0.02 0.26 0.84 -0.51 4.01 4.58 1brwA1 VAL 77 H -0.02 0.19 0.15 -0.55 8.24 8.01 1brwA1 VAL 77 HA -0.02 0.03 0.68 -0.75 4.13 4.07 1brwA1 VAL 77 HB -0.03 0.04 0.23 -0.04 2.12 2.32 1brwA1 VAL 77 HG13 -0.02 0.04 -0.10 -0.04 0.97 0.86 1brwA1 VAL 77 HG23 -0.03 -0.00 0.03 -0.04 0.95 0.91 1brwA1 LYS 78 H -0.01 0.10 0.26 -0.55 8.42 8.21 1brwA1 LYS 78 HA -0.02 0.34 0.83 -0.75 4.32 4.71 1brwA1 LYS 78 HB2 -0.01 -0.15 0.20 -0.04 1.87 1.87 1brwA1 LYS 78 HB3 -0.02 -0.02 0.00 -0.04 1.79 1.72 1brwA1 LYS 78 HG2 -0.06 -0.05 -0.11 -0.04 1.46 1.20 1brwA1 LYS 78 HG3 -0.04 0.10 -0.26 -0.04 1.46 1.22 1brwA1 LYS 78 HD2 -0.03 -0.10 -0.04 -0.04 1.69 1.48 1brwA1 LYS 78 HD3 -0.05 0.05 -0.01 -0.04 1.68 1.62 1brwA1 LYS 78 HE2 -0.03 0.28 -0.07 -0.04 2.99 3.13 1brwA1 LYS 78 HE3 -0.02 -0.14 0.12 -0.04 2.99 2.91 1brwA1 VAL 79 H 0.00 0.70 0.32 -0.55 8.24 8.71 1brwA1 VAL 79 HA 0.02 0.21 1.18 -0.75 4.13 4.79 1brwA1 VAL 79 HB 0.02 -0.03 -0.04 -0.04 2.12 2.03 1brwA1 VAL 79 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.76 1brwA1 VAL 79 HG23 0.01 0.07 -0.23 -0.04 0.95 0.76 1brwA1 ASP 80 H 0.03 0.78 0.40 -0.55 8.40 9.06 1brwA1 ASP 80 HA 0.06 0.15 0.79 -0.75 4.63 4.88 1brwA1 ASP 80 HB2 0.05 0.02 0.04 -0.04 2.71 2.78 1brwA1 ASP 80 HB3 0.04 -0.08 0.02 -0.04 2.70 2.64 1brwA1 LYS 81 H 0.07 0.28 0.20 -0.55 8.42 8.42 1brwA1 LYS 81 HA 0.04 0.31 0.85 -0.75 4.32 4.77 1brwA1 LYS 81 HB2 0.02 0.08 -0.22 -0.04 1.87 1.71 1brwA1 LYS 81 HB3 0.02 -0.04 -0.05 -0.04 1.79 1.68 1brwA1 LYS 81 HG2 0.01 0.10 -0.01 -0.04 1.46 1.52 1brwA1 LYS 81 HG3 -0.00 -0.04 -0.15 -0.04 1.46 1.23 1brwA1 LYS 81 HD2 -0.03 -0.03 -0.19 -0.04 1.69 1.40 1brwA1 LYS 81 HD3 -0.04 0.04 -0.61 -0.04 1.68 1.03 1brwA1 LYS 81 HE2 -0.04 0.03 -0.25 -0.04 2.99 2.69 1brwA1 LYS 81 HE3 -0.03 -0.01 -0.20 -0.04 2.99 2.71 1brwA1 HIS 82 H 0.06 0.47 0.26 -0.55 8.41 8.65 1brwA1 HIS 82 HA -0.03 0.04 0.62 -0.75 4.63 4.51 1brwA1 HIS 82 HB2 -0.02 0.04 -0.35 -0.04 3.26 2.89 1brwA1 HIS 82 HB3 -0.04 -0.06 -0.07 -0.04 3.20 2.99 1brwA1 HIS 82 HD2 -0.07 0.01 -0.14 -0.04 6.97 6.72 1brwA1 HIS 82 HE1 -0.05 -0.03 0.02 -0.04 7.75 7.65 1brwA1 SER 83 H -0.39 0.17 0.18 -0.55 8.46 7.87 1brwA1 SER 83 HA -0.06 0.26 0.94 -0.75 4.49 4.88 1brwA1 SER 83 HB2 -0.10 -0.01 0.06 -0.04 3.95 3.87 1brwA1 SER 83 HB3 -0.17 0.02 0.11 -0.04 3.93 3.85 1brwA1 THR 84 H -0.07 0.38 0.33 -0.55 8.28 8.37 1brwA1 THR 84 HA -0.12 0.17 0.58 -0.75 4.39 4.27 1brwA1 THR 84 HB -0.23 0.01 0.17 -0.04 4.32 4.23 1brwA1 THR 84 HG23 -0.06 0.03 0.01 -0.04 1.22 1.16 1brwA1 GLY 85 H -0.11 -0.09 -0.27 -0.55 8.43 7.42 1brwA1 GLY 85 HA2 -0.08 -0.01 0.31 -0.51 4.01 3.72 1brwA1 GLY 85 HA3 -0.12 0.28 0.83 -0.51 4.01 4.50 1brwA1 GLY 86 H -0.02 0.17 0.13 -0.55 8.43 8.17 1brwA1 GLY 86 HA2 0.05 0.39 0.58 -0.51 4.01 4.52 1brwA1 GLY 86 HA3 0.01 -0.06 0.26 -0.51 4.01 3.72 1brwA1 VAL 87 H 0.03 0.24 0.15 -0.55 8.24 8.10 1brwA1 VAL 87 HA 0.01 0.15 1.02 -0.75 4.13 4.56 1brwA1 VAL 87 HB 0.04 -0.07 0.07 -0.04 2.12 2.12 1brwA1 VAL 87 HG13 0.03 0.04 -0.07 -0.04 0.97 0.92 1brwA1 VAL 87 HG23 0.13 0.13 -0.17 -0.04 0.95 1.00 1brwA1 GLY 88 H 0.00 0.18 0.18 -0.55 8.43 8.24 1brwA1 GLY 88 HA2 -0.00 0.05 0.43 -0.51 4.01 3.97 1brwA1 GLY 88 HA3 -0.00 0.24 0.49 -0.51 4.01 4.22 1brwA1 ASP 89 H -0.01 0.03 -0.48 -0.55 8.40 7.38 1brwA1 ASP 89 HA -0.02 0.07 0.37 -0.75 4.63 4.30 1brwA1 ASP 89 HB2 -0.02 -0.02 -0.14 -0.04 2.71 2.49 1brwA1 ASP 89 HB3 -0.03 0.02 0.04 -0.04 2.70 2.68 1brwA1 THR 90 H -0.03 0.47 0.26 -0.55 8.28 8.43 1brwA1 THR 90 HA -0.03 0.10 0.34 -0.75 4.39 4.05 1brwA1 THR 90 HB -0.04 -0.03 -0.04 -0.04 4.32 4.18 1brwA1 THR 90 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.08 1brwA1 THR 91 H -0.04 0.05 -0.31 -0.55 8.28 7.43 1brwA1 THR 91 HA -0.04 0.06 0.27 -0.75 4.39 3.92 1brwA1 THR 91 HB -0.04 -0.03 -0.04 -0.04 4.32 4.17 1brwA1 THR 91 HG23 -0.03 0.03 -0.22 -0.04 1.22 0.96 1brwA1 THR 92 H -0.04 0.13 -0.17 -0.55 8.28 7.64 1brwA1 THR 92 HA -0.04 0.03 0.30 -0.75 4.39 3.93 1brwA1 THR 92 HB -0.03 -0.03 0.02 -0.04 4.32 4.23 1brwA1 THR 92 HG23 -0.02 0.04 -0.20 -0.04 1.22 1.00 1brwA1 LEU 93 H -0.02 0.20 -0.21 -0.55 8.37 7.80 1brwA1 LEU 93 HA 0.05 0.07 0.30 -0.75 4.35 4.01 1brwA1 LEU 93 HB2 -0.04 0.10 0.01 -0.04 1.64 1.67 1brwA1 LEU 93 HB3 0.02 0.03 -0.01 -0.04 1.64 1.63 1brwA1 LEU 93 HG -0.00 -0.10 -0.02 -0.04 1.64 1.48 1brwA1 LEU 93 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.73 1brwA1 LEU 93 HD23 0.07 0.01 -0.09 -0.04 0.89 0.84 1brwA1 VAL 94 H -0.06 0.29 -0.40 -0.55 8.24 7.51 1brwA1 VAL 94 HA -0.16 0.19 0.72 -0.75 4.13 4.12 1brwA1 VAL 94 HB -0.07 -0.01 0.05 -0.04 2.12 2.06 1brwA1 VAL 94 HG13 -0.07 -0.00 -0.23 -0.04 0.97 0.63 1brwA1 VAL 94 HG23 -0.12 0.01 -0.10 -0.04 0.95 0.70 1brwA1 LEU 95 H -0.05 0.58 0.13 -0.55 8.37 8.48 1brwA1 LEU 95 HA -0.03 0.00 0.26 -0.75 4.35 3.83 1brwA1 LEU 95 HB2 -0.03 -0.07 -0.01 -0.04 1.64 1.50 1brwA1 LEU 95 HB3 -0.03 -0.03 -0.05 -0.04 1.64 1.49 1brwA1 LEU 95 HG -0.01 0.08 -0.30 -0.04 1.64 1.36 1brwA1 LEU 95 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.77 1brwA1 LEU 95 HD23 -0.01 -0.02 -0.21 -0.04 0.89 0.62 1brwA1 GLY 96 H -0.06 0.47 -0.12 -0.55 8.43 8.18 1brwA1 GLY 96 HA2 -0.06 0.01 0.33 -0.51 4.01 3.78 1brwA1 GLY 96 HA3 -0.14 0.08 0.21 -0.51 4.01 3.65 1brwA1 PRO 97 HA -0.03 0.09 0.34 -0.51 4.44 4.33 1brwA1 PRO 97 HB2 0.04 0.08 -0.03 -0.04 2.28 2.33 1brwA1 PRO 97 HB3 0.19 -0.01 -0.14 -0.04 2.02 2.02 1brwA1 PRO 97 HG2 0.36 0.11 0.03 -0.04 2.03 2.49 1brwA1 PRO 97 HG3 -0.23 0.02 -0.04 -0.04 2.03 1.74 1brwA1 PRO 97 HD2 -0.07 0.18 -0.34 -0.04 3.68 3.41 1brwA1 PRO 97 HD3 -0.24 0.02 -0.03 -0.04 3.65 3.36 1brwA1 LEU 98 H -0.03 0.44 -0.36 -0.55 8.37 7.87 1brwA1 LEU 98 HA -0.00 0.02 0.41 -0.75 4.35 4.03 1brwA1 LEU 98 HB2 -0.03 0.05 -0.04 -0.04 1.64 1.58 1brwA1 LEU 98 HB3 -0.02 0.05 0.03 -0.04 1.64 1.65 1brwA1 LEU 98 HG -0.01 -0.01 -0.29 -0.04 1.64 1.29 1brwA1 LEU 98 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 1brwA1 LEU 98 HD23 -0.02 -0.03 -0.20 -0.04 0.89 0.60 1brwA1 VAL 99 H -0.02 0.58 -0.06 -0.55 8.24 8.20 1brwA1 VAL 99 HA 0.00 0.06 0.57 -0.75 4.13 4.00 1brwA1 VAL 99 HB 0.01 -0.03 -0.01 -0.04 2.12 2.04 1brwA1 VAL 99 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.91 1brwA1 VAL 99 HG23 -0.01 0.11 -0.04 -0.04 0.95 0.97 1brwA1 ALA 100 H -0.01 0.33 -0.25 -0.55 8.40 7.93 1brwA1 ALA 100 HA 0.00 0.26 0.70 -0.75 4.34 4.55 1brwA1 ALA 100 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 1brwA1 SER 101 H 0.01 0.25 -0.43 -0.55 8.46 7.74 1brwA1 SER 101 HA 0.02 0.11 0.47 -0.75 4.49 4.35 1brwA1 SER 101 HB2 0.03 -0.07 -0.09 -0.04 3.95 3.78 1brwA1 SER 101 HB3 0.03 0.20 0.13 -0.04 3.93 4.24 1brwA1 VAL 102 H 0.01 0.20 -0.60 -0.55 8.24 7.30 1brwA1 VAL 102 HA 0.01 0.19 0.90 -0.75 4.13 4.48 1brwA1 VAL 102 HB 0.01 -0.02 0.13 -0.04 2.12 2.19 1brwA1 VAL 102 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.71 1brwA1 VAL 102 HG23 0.01 0.00 -0.07 -0.04 0.95 0.85 1brwA1 GLY 103 H 0.01 0.31 -0.37 -0.55 8.43 7.83 1brwA1 GLY 103 HA2 0.00 0.06 0.22 -0.51 4.01 3.79 1brwA1 GLY 103 HA3 0.00 0.12 0.68 -0.51 4.01 4.29 1brwA1 VAL 104 H 0.00 0.28 0.12 -0.55 8.24 8.09 1brwA1 VAL 104 HA -0.00 0.21 0.68 -0.75 4.13 4.26 1brwA1 VAL 104 HB 0.00 0.01 -0.15 -0.04 2.12 1.94 1brwA1 VAL 104 HG13 0.00 -0.02 -0.27 -0.04 0.97 0.64 1brwA1 VAL 104 HG23 0.01 -0.04 -0.13 -0.04 0.95 0.75 1brwA1 PRO 105 HA -0.02 0.20 0.64 -0.51 4.44 4.75 1brwA1 PRO 105 HB2 -0.03 -0.13 0.10 -0.04 2.28 2.18 1brwA1 PRO 105 HB3 -0.03 0.02 -0.04 -0.04 2.02 1.92 1brwA1 PRO 105 HG2 -0.02 0.04 -0.05 -0.04 2.03 1.96 1brwA1 PRO 105 HG3 -0.02 0.09 0.04 -0.04 2.03 2.10 1brwA1 PRO 105 HD2 -0.01 0.16 0.31 -0.04 3.68 4.10 1brwA1 PRO 105 HD3 -0.01 0.20 0.37 -0.04 3.65 4.17 1brwA1 VAL 106 H -0.00 0.86 0.30 -0.55 8.24 8.85 1brwA1 VAL 106 HA 0.01 0.21 0.83 -0.75 4.13 4.43 1brwA1 VAL 106 HB -0.00 -0.05 0.30 -0.04 2.12 2.33 1brwA1 VAL 106 HG13 0.02 -0.04 -0.14 -0.04 0.97 0.77 1brwA1 VAL 106 HG23 -0.01 0.10 -0.08 -0.04 0.95 0.91 1brwA1 ALA 107 H 0.04 0.40 0.11 -0.55 8.40 8.40 1brwA1 ALA 107 HA 0.10 0.15 0.81 -0.75 4.34 4.64 1brwA1 ALA 107 HB3 -0.02 -0.00 -0.03 -0.04 1.41 1.31 1brwA1 LYS 108 H 0.31 0.64 0.20 -0.55 8.42 9.02 1brwA1 LYS 108 HA 0.15 0.18 1.24 -0.75 4.32 5.14 1brwA1 LYS 108 HB2 0.09 -0.03 -0.09 -0.04 1.87 1.79 1brwA1 LYS 108 HB3 0.10 0.01 0.06 -0.04 1.79 1.92 1brwA1 LYS 108 HG2 0.07 -0.09 -0.44 -0.04 1.46 0.96 1brwA1 LYS 108 HG3 0.10 0.12 0.08 -0.04 1.46 1.72 1brwA1 LYS 108 HD2 0.04 -0.05 0.01 -0.04 1.69 1.65 1brwA1 LYS 108 HD3 0.02 -0.06 -0.08 -0.04 1.68 1.52 1brwA1 LYS 108 HE2 -0.04 -0.19 -0.08 -0.04 2.99 2.64 1brwA1 LYS 108 HE3 -0.01 -0.12 -0.10 -0.04 2.99 2.72 1brwA1 MET 109 H 0.07 0.21 0.23 -0.55 8.47 8.42 1brwA1 MET 109 HA -0.06 0.29 0.87 -0.75 4.52 4.86 1brwA1 MET 109 HB2 -0.02 -0.02 0.09 -0.04 2.15 2.16 1brwA1 MET 109 HB3 -0.05 -0.00 -0.05 -0.04 2.03 1.88 1brwA1 MET 109 HG2 -0.30 0.06 -0.12 -0.04 2.63 2.23 1brwA1 MET 109 HG3 -0.19 -0.03 -0.19 -0.04 2.56 2.11 1brwA1 MET 109 HE3 -0.14 0.07 0.05 -0.04 2.10 2.04 1brwA1 SER 110 H 0.01 0.59 0.27 -0.55 8.46 8.78 1brwA1 SER 110 HA 0.07 0.20 0.86 -0.75 4.49 4.87 1brwA1 SER 110 HB2 0.03 0.04 -0.08 -0.04 3.95 3.90 1brwA1 SER 110 HB3 -0.01 -0.22 0.18 -0.04 3.93 3.85 1brwA1 GLY 111 H -0.01 0.10 0.22 -0.55 8.43 8.20 1brwA1 GLY 111 HA2 -0.00 0.19 0.92 -0.51 4.01 4.61 1brwA1 GLY 111 HA3 -0.01 0.15 0.34 -0.51 4.01 3.98 1brwA1 ARG 112 H -0.01 0.22 0.16 -0.55 8.46 8.28 1brwA1 ARG 112 HA -0.00 -0.12 0.77 -0.75 4.34 4.24 1brwA1 ARG 112 HB2 0.01 0.09 0.09 -0.04 1.90 2.05 1brwA1 ARG 112 HB3 0.01 0.08 0.11 -0.04 1.80 1.96 1brwA1 ARG 112 HG2 0.01 -0.07 -0.08 -0.04 1.67 1.49 1brwA1 ARG 112 HG3 0.01 -0.08 -0.09 -0.04 1.67 1.47 1brwA1 ARG 112 HD2 0.01 0.04 -0.00 -0.04 3.22 3.23 1brwA1 ARG 112 HD3 0.01 0.09 -0.01 -0.04 3.22 3.27 1brwA1 GLY 113 H 0.00 0.00 0.12 -0.55 8.43 8.01 1brwA1 GLY 113 HA2 0.00 0.21 0.26 -0.51 4.01 3.97 1brwA1 GLY 113 HA3 0.00 -0.04 0.24 -0.51 4.01 3.71 1brwA1 LEU 114 H 0.01 0.50 0.10 -0.55 8.37 8.42 1brwA1 LEU 114 HA 0.04 0.08 0.45 -0.75 4.35 4.16 1brwA1 LEU 114 HB2 0.06 0.15 -0.29 -0.04 1.64 1.53 1brwA1 LEU 114 HB3 0.08 -0.05 -0.04 -0.04 1.64 1.58 1brwA1 LEU 114 HG 0.07 0.01 -0.20 -0.04 1.64 1.48 1brwA1 LEU 114 HD13 0.06 0.03 -0.26 -0.04 0.93 0.72 1brwA1 LEU 114 HD23 0.15 -0.02 -0.07 -0.04 0.89 0.92 1brwA1 GLY 115 H 0.04 0.68 0.21 -0.55 8.43 8.81 1brwA1 GLY 115 HA2 0.04 0.05 0.33 -0.51 4.01 3.92 1brwA1 GLY 115 HA3 0.02 0.04 0.63 -0.51 4.01 4.19 1brwA1 HIS 116 H 0.00 0.16 0.15 -0.55 8.41 8.17 1brwA1 HIS 116 HA -0.06 0.26 0.51 -0.75 4.63 4.59 1brwA1 HIS 116 HB2 -0.09 -0.08 -0.03 -0.04 3.26 3.02 1brwA1 HIS 116 HB3 -0.10 -0.02 -0.03 -0.04 3.20 3.01 1brwA1 HIS 116 HD2 -0.08 -0.02 0.01 -0.04 6.97 6.83 1brwA1 HIS 116 HE1 0.00 0.13 -0.20 -0.04 7.75 7.64 1brwA1 THR 117 H -0.19 0.27 -0.22 -0.55 8.28 7.59 1brwA1 THR 117 HA -0.11 0.25 1.02 -0.75 4.39 4.79 1brwA1 THR 117 HB -0.04 -0.04 0.09 -0.04 4.32 4.30 1brwA1 THR 117 HG23 -0.29 -0.02 -0.18 -0.04 1.22 0.69 1brwA1 GLY 118 H -0.03 0.22 0.26 -0.55 8.43 8.34 1brwA1 GLY 118 HA2 -0.01 0.14 0.54 -0.51 4.01 4.17 1brwA1 GLY 118 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.81 1brwA1 GLY 119 H -0.01 0.25 0.16 -0.55 8.43 8.29 1brwA1 GLY 119 HA2 -0.03 0.20 0.72 -0.51 4.01 4.40 1brwA1 GLY 119 HA3 -0.01 -0.06 0.20 -0.51 4.01 3.63 1brwA1 THR 120 H -0.04 0.22 0.14 -0.55 8.28 8.06 1brwA1 THR 120 HA -0.02 0.06 0.43 -0.75 4.39 4.10 1brwA1 THR 120 HB -0.02 0.02 0.10 -0.04 4.32 4.37 1brwA1 THR 120 HG23 0.01 0.03 -0.16 -0.04 1.22 1.05 1brwA1 ILE 121 H -0.00 0.34 -0.15 -0.55 8.25 7.89 1brwA1 ILE 121 HA 0.02 0.13 0.24 -0.75 4.18 3.82 1brwA1 ILE 121 HB 0.01 -0.04 -0.27 -0.04 1.89 1.55 1brwA1 ILE 121 HG12 0.01 -0.05 -0.33 -0.04 1.49 1.09 1brwA1 ILE 121 HG13 0.02 0.03 -0.32 -0.04 1.21 0.90 1brwA1 ILE 121 HG23 0.03 0.02 -0.22 -0.04 0.93 0.72 1brwA1 ILE 121 HD13 0.06 0.04 -0.31 -0.04 0.88 0.62 1brwA1 ASP 122 H -0.00 0.06 -0.27 -0.55 8.40 7.64 1brwA1 ASP 122 HA 0.00 0.10 0.36 -0.75 4.63 4.34 1brwA1 ASP 122 HB2 -0.00 0.05 0.14 -0.04 2.71 2.86 1brwA1 ASP 122 HB3 0.00 0.05 -0.02 -0.04 2.70 2.69 1brwA1 LYS 123 H -0.02 0.33 -0.16 -0.55 8.42 8.02 1brwA1 LYS 123 HA -0.02 -0.04 0.44 -0.75 4.32 3.95 1brwA1 LYS 123 HB2 -0.02 0.09 0.09 -0.04 1.87 1.99 1brwA1 LYS 123 HB3 -0.01 -0.01 0.00 -0.04 1.79 1.73 1brwA1 LYS 123 HG2 -0.01 0.08 0.15 -0.04 1.46 1.64 1brwA1 LYS 123 HG3 -0.01 0.17 0.02 -0.04 1.46 1.60 1brwA1 LYS 123 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.55 1brwA1 LYS 123 HD3 -0.01 -0.05 -0.11 -0.04 1.68 1.47 1brwA1 LYS 123 HE2 -0.02 -0.08 -0.31 -0.04 2.99 2.54 1brwA1 LYS 123 HE3 -0.02 0.11 -0.28 -0.04 2.99 2.75 1brwA1 LEU 124 H -0.07 0.56 -0.15 -0.55 8.37 8.16 1brwA1 LEU 124 HA -0.26 0.02 0.40 -0.75 4.35 3.76 1brwA1 LEU 124 HB2 -0.14 0.08 0.08 -0.04 1.64 1.62 1brwA1 LEU 124 HB3 -0.85 0.03 -0.07 -0.04 1.64 0.71 1brwA1 LEU 124 HG -0.07 -0.04 -0.05 -0.04 1.64 1.43 1brwA1 LEU 124 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.81 1brwA1 LEU 124 HD23 -0.33 0.00 -0.05 -0.04 0.89 0.47 1brwA1 GLU 125 H -0.05 0.34 -0.29 -0.55 8.60 8.05 1brwA1 GLU 125 HA 0.02 0.14 0.31 -0.75 4.29 4.01 1brwA1 GLU 125 HB2 -0.00 0.06 0.06 -0.04 2.09 2.17 1brwA1 GLU 125 HB3 0.00 -0.04 0.09 -0.04 1.99 2.00 1brwA1 GLU 125 HG2 0.06 0.03 -0.03 -0.04 2.34 2.36 1brwA1 GLU 125 HG3 0.02 0.28 0.03 -0.04 2.34 2.64 1brwA1 SER 126 H -0.04 0.32 -0.65 -0.55 8.46 7.54 1brwA1 SER 126 HA -0.01 -0.00 0.47 -0.75 4.49 4.19 1brwA1 SER 126 HB2 -0.01 -0.06 0.10 -0.04 3.95 3.94 1brwA1 SER 126 HB3 -0.01 -0.10 0.05 -0.04 3.93 3.83 1brwA1 VAL 127 H -0.06 0.45 -0.32 -0.55 8.24 7.76 1brwA1 VAL 127 HA -0.01 0.10 0.65 -0.75 4.13 4.12 1brwA1 VAL 127 HB -0.09 0.13 0.14 -0.04 2.12 2.26 1brwA1 VAL 127 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.74 1brwA1 VAL 127 HG23 -0.06 -0.01 -0.02 -0.04 0.95 0.81 1brwA1 PRO 128 HA 0.01 -0.01 0.38 -0.51 4.44 4.31 1brwA1 PRO 128 HB2 0.01 -0.09 0.19 -0.04 2.28 2.35 1brwA1 PRO 128 HB3 0.01 0.02 0.12 -0.04 2.02 2.12 1brwA1 PRO 128 HG2 0.01 0.08 0.13 -0.04 2.03 2.20 1brwA1 PRO 128 HG3 0.01 0.07 0.16 -0.04 2.03 2.23 1brwA1 PRO 128 HD2 0.01 0.02 0.20 -0.04 3.68 3.87 1brwA1 PRO 128 HD3 0.01 0.34 0.39 -0.04 3.65 4.35 1brwA1 GLY 129 H -0.01 0.10 0.16 -0.55 8.43 8.13 1brwA1 GLY 129 HA2 -0.03 -0.07 0.33 -0.51 4.01 3.72 1brwA1 GLY 129 HA3 0.02 0.19 0.38 -0.51 4.01 4.08 1brwA1 PHE 130 H 0.12 0.46 -0.33 -0.55 8.34 8.04 1brwA1 PHE 130 HA -0.04 0.04 0.10 -0.75 4.62 3.97 1brwA1 PHE 130 HB2 -0.09 0.03 -0.02 -0.04 3.15 3.03 1brwA1 PHE 130 HB3 -0.08 -0.05 -0.08 -0.04 3.06 2.82 1brwA1 PHE 130 HD2 -0.15 -0.10 -0.28 -0.04 7.28 6.71 1brwA1 PHE 130 HE2 -0.48 0.01 -0.10 -0.04 7.38 6.77 1brwA1 PHE 130 HZ -0.33 -0.02 -0.01 -0.04 7.32 6.91 1brwA1 HIS 131 H -0.40 0.71 0.33 -0.55 8.41 8.51 1brwA1 HIS 131 HA -0.03 0.03 0.93 -0.75 4.63 4.81 1brwA1 HIS 131 HB2 -0.22 0.20 0.22 -0.04 3.26 3.42 1brwA1 HIS 131 HB3 -0.10 -0.15 -0.03 -0.04 3.20 2.87 1brwA1 HIS 131 HD2 -0.04 -0.09 0.03 -0.04 6.97 6.82 1brwA1 HIS 131 HE1 -0.05 -0.03 0.05 -0.04 7.75 7.68 1brwA1 VAL 132 H 0.06 0.09 0.17 -0.55 8.24 8.00 1brwA1 VAL 132 HA 0.10 0.33 0.91 -0.75 4.13 4.72 1brwA1 VAL 132 HB 0.10 -0.12 0.06 -0.04 2.12 2.12 1brwA1 VAL 132 HG13 0.27 0.06 -0.18 -0.04 0.97 1.08 1brwA1 VAL 132 HG23 0.05 0.00 -0.08 -0.04 0.95 0.88 1brwA1 GLU 133 H 0.05 0.09 0.05 -0.55 8.60 8.24 1brwA1 GLU 133 HA 0.00 0.11 0.73 -0.75 4.29 4.38 1brwA1 GLU 133 HB2 0.03 -0.03 0.14 -0.04 2.09 2.18 1brwA1 GLU 133 HB3 0.03 0.03 0.21 -0.04 1.99 2.22 1brwA1 GLU 133 HG2 0.00 0.01 -0.05 -0.04 2.34 2.26 1brwA1 GLU 133 HG3 0.01 -0.00 -0.00 -0.04 2.34 2.30 1brwA1 ILE 134 H -0.02 0.34 0.10 -0.55 8.25 8.12 1brwA1 ILE 134 HA -0.01 0.10 0.78 -0.75 4.18 4.30 1brwA1 ILE 134 HB -0.04 0.02 0.02 -0.04 1.89 1.84 1brwA1 ILE 134 HG12 -0.01 -0.11 -0.46 -0.04 1.49 0.87 1brwA1 ILE 134 HG13 -0.01 0.10 -0.12 -0.04 1.21 1.14 1brwA1 ILE 134 HG23 0.06 0.04 -0.21 -0.04 0.93 0.78 1brwA1 ILE 134 HD13 -0.05 0.06 -0.20 -0.04 0.88 0.65 1brwA1 SER 135 H 0.01 0.11 0.14 -0.55 8.46 8.17 1brwA1 SER 135 HA -0.00 0.20 0.56 -0.75 4.49 4.50 1brwA1 SER 135 HB2 0.01 -0.02 0.16 -0.04 3.95 4.06 1brwA1 SER 135 HB3 0.00 0.12 0.10 -0.04 3.93 4.11 1brwA1 LYS 136 H 0.03 0.19 0.16 -0.55 8.42 8.25 1brwA1 LYS 136 HA 0.15 0.16 0.33 -0.75 4.32 4.21 1brwA1 LYS 136 HB2 0.05 0.06 0.13 -0.04 1.87 2.07 1brwA1 LYS 136 HB3 0.04 -0.05 0.10 -0.04 1.79 1.84 1brwA1 LYS 136 HG2 0.09 -0.00 -0.06 -0.04 1.46 1.45 1brwA1 LYS 136 HG3 0.09 0.07 0.03 -0.04 1.46 1.61 1brwA1 LYS 136 HD2 0.04 0.02 0.02 -0.04 1.69 1.73 1brwA1 LYS 136 HD3 0.03 0.02 0.00 -0.04 1.68 1.69 1brwA1 LYS 136 HE2 0.03 -0.09 -0.07 -0.04 2.99 2.82 1brwA1 LYS 136 HE3 0.03 0.02 -0.10 -0.04 2.99 2.90 1brwA1 ASP 137 H 0.04 0.04 -0.16 -0.55 8.40 7.77 1brwA1 ASP 137 HA 0.04 0.17 0.57 -0.75 4.63 4.65 1brwA1 ASP 137 HB2 0.02 -0.05 0.06 -0.04 2.71 2.70 1brwA1 ASP 137 HB3 0.01 0.07 -0.02 -0.04 2.70 2.72 1brwA1 GLU 138 H 0.05 0.04 -0.19 -0.55 8.60 7.95 1brwA1 GLU 138 HA 0.02 0.10 0.43 -0.75 4.29 4.09 1brwA1 GLU 138 HB2 0.05 0.06 0.02 -0.04 2.09 2.18 1brwA1 GLU 138 HB3 0.02 0.10 0.02 -0.04 1.99 2.09 1brwA1 GLU 138 HG2 -0.01 0.07 0.04 -0.04 2.34 2.40 1brwA1 GLU 138 HG3 0.01 -0.14 0.08 -0.04 2.34 2.25 1brwA1 PHE 139 H 0.20 0.43 -0.32 -0.55 8.34 8.10 1brwA1 PHE 139 HA 0.02 0.05 0.35 -0.75 4.62 4.29 1brwA1 PHE 139 HB2 0.01 0.07 -0.08 -0.04 3.15 3.11 1brwA1 PHE 139 HB3 0.01 0.12 0.06 -0.04 3.06 3.21 1brwA1 PHE 139 HD2 0.03 -0.02 -0.06 -0.04 7.28 7.18 1brwA1 PHE 139 HE2 0.04 0.11 -0.09 -0.04 7.38 7.39 1brwA1 PHE 139 HZ 0.03 -0.08 -0.38 -0.04 7.32 6.85 1brwA1 ILE 140 H 0.06 0.36 -0.15 -0.55 8.25 7.96 1brwA1 ILE 140 HA -0.24 0.07 0.33 -0.75 4.18 3.59 1brwA1 ILE 140 HB -0.01 0.04 0.13 -0.04 1.89 2.01 1brwA1 ILE 140 HG12 -0.08 -0.01 0.03 -0.04 1.49 1.40 1brwA1 ILE 140 HG13 0.01 0.15 0.14 -0.04 1.21 1.47 1brwA1 ILE 140 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.68 1brwA1 ILE 140 HD13 0.01 -0.03 0.03 -0.04 0.88 0.85 1brwA1 ARG 141 H -0.00 0.32 -0.31 -0.55 8.46 7.92 1brwA1 ARG 141 HA -0.02 0.03 0.33 -0.75 4.34 3.92 1brwA1 ARG 141 HB2 0.01 0.11 0.14 -0.04 1.90 2.12 1brwA1 ARG 141 HB3 -0.01 -0.01 -0.01 -0.04 1.80 1.73 1brwA1 ARG 141 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 1brwA1 ARG 141 HG3 -0.00 0.06 0.08 -0.04 1.67 1.77 1brwA1 ARG 141 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.10 1brwA1 ARG 141 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1brwA1 LEU 142 H 0.02 0.42 -0.25 -0.55 8.37 8.01 1brwA1 LEU 142 HA 0.02 0.01 0.48 -0.75 4.35 4.10 1brwA1 LEU 142 HB2 0.10 0.11 0.16 -0.04 1.64 1.97 1brwA1 LEU 142 HB3 0.10 0.09 0.06 -0.04 1.64 1.85 1brwA1 LEU 142 HG 0.04 0.11 0.10 -0.04 1.64 1.84 1brwA1 LEU 142 HD13 0.09 -0.04 -0.07 -0.04 0.93 0.87 1brwA1 LEU 142 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1brwA1 VAL 143 H -0.10 0.45 -0.19 -0.55 8.24 7.85 1brwA1 VAL 143 HA -0.03 -0.05 0.29 -0.75 4.13 3.59 1brwA1 VAL 143 HB -0.21 0.06 0.00 -0.04 2.12 1.93 1brwA1 VAL 143 HG13 -0.10 0.00 -0.33 -0.04 0.97 0.50 1brwA1 VAL 143 HG23 -0.37 0.07 -0.15 -0.04 0.95 0.46 1brwA1 ASN 144 H -0.06 0.55 -0.12 -0.55 8.53 8.35 1brwA1 ASN 144 HA -0.03 0.05 0.37 -0.75 4.76 4.40 1brwA1 ASN 144 HB2 -0.04 0.10 0.12 -0.04 2.88 3.02 1brwA1 ASN 144 HB3 -0.02 -0.03 -0.02 -0.04 2.79 2.67 1brwA1 ASN 144 HD21 -0.03 0.30 -0.08 -0.04 7.03 7.18 1brwA1 ASN 144 HD22 -0.04 -0.08 -0.12 -0.04 7.74 7.47 1brwA1 GLU 145 H -0.01 0.36 -0.31 -0.55 8.60 8.10 1brwA1 GLU 145 HA -0.00 0.03 0.51 -0.75 4.29 4.07 1brwA1 GLU 145 HB2 -0.00 -0.06 0.10 -0.04 2.09 2.08 1brwA1 GLU 145 HB3 0.00 0.07 0.23 -0.04 1.99 2.26 1brwA1 GLU 145 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.23 1brwA1 GLU 145 HG3 0.01 0.05 -0.31 -0.04 2.34 2.04 1brwA1 ASN 146 H 0.02 0.57 0.15 -0.55 8.53 8.72 1brwA1 ASN 146 HA 0.03 0.17 0.92 -0.75 4.76 5.12 1brwA1 ASN 146 HB2 0.08 0.11 0.10 -0.04 2.88 3.12 1brwA1 ASN 146 HB3 0.08 -0.05 0.06 -0.04 2.79 2.83 1brwA1 ASN 146 HD21 0.02 -0.06 0.01 -0.04 7.03 6.96 1brwA1 ASN 146 HD22 0.04 0.15 0.13 -0.04 7.74 8.02 1brwA1 GLY 147 H 0.01 0.32 0.02 -0.55 8.43 8.23 1brwA1 GLY 147 HA2 -0.01 0.15 0.34 -0.51 4.01 3.98 1brwA1 GLY 147 HA3 0.01 0.13 0.56 -0.51 4.01 4.20 1brwA1 ILE 148 H 0.05 0.23 -0.08 -0.55 8.25 7.90 1brwA1 ILE 148 HA 0.03 0.24 0.72 -0.75 4.18 4.41 1brwA1 ILE 148 HB -0.01 0.14 -0.17 -0.04 1.89 1.81 1brwA1 ILE 148 HG12 -0.02 -0.05 -0.33 -0.04 1.49 1.06 1brwA1 ILE 148 HG13 -0.05 -0.01 -0.01 -0.04 1.21 1.10 1brwA1 ILE 148 HG23 0.12 0.01 -0.22 -0.04 0.93 0.80 1brwA1 ILE 148 HD13 -0.45 -0.00 -0.34 -0.04 0.88 0.06 1brwA1 ALA 149 H 0.15 0.40 0.13 -0.55 8.40 8.53 1brwA1 ALA 149 HA 0.36 0.07 0.46 -0.75 4.34 4.47 1brwA1 ALA 149 HB3 0.36 0.01 -0.04 -0.04 1.41 1.70 1brwA1 ILE 150 H 0.52 0.25 0.04 -0.55 8.25 8.51 1brwA1 ILE 150 HA 0.18 0.41 0.93 -0.75 4.18 4.95 1brwA1 ILE 150 HB 0.54 0.01 0.09 -0.04 1.89 2.49 1brwA1 ILE 150 HG12 0.06 0.03 -0.10 -0.04 1.49 1.44 1brwA1 ILE 150 HG13 0.03 -0.05 -0.35 -0.04 1.21 0.80 1brwA1 ILE 150 HG23 0.14 -0.03 -0.19 -0.04 0.93 0.80 1brwA1 ILE 150 HD13 -0.16 -0.03 -0.13 -0.04 0.88 0.52 1brwA1 ILE 151 H 0.01 0.57 0.27 -0.55 8.25 8.55 1brwA1 ILE 151 HA 0.09 0.19 1.05 -0.75 4.18 4.76 1brwA1 ILE 151 HB -0.08 0.00 0.23 -0.04 1.89 2.00 1brwA1 ILE 151 HG12 -0.64 0.03 -0.10 -0.04 1.49 0.73 1brwA1 ILE 151 HG13 -0.30 -0.03 -0.16 -0.04 1.21 0.68 1brwA1 ILE 151 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.69 1brwA1 ILE 151 HD13 -0.54 -0.00 -0.05 -0.04 0.88 0.25 1brwA1 GLY 152 H -0.00 0.75 0.39 -0.55 8.43 9.03 1brwA1 GLY 152 HA2 0.00 0.03 0.49 -0.51 4.01 4.02 1brwA1 GLY 152 HA3 -0.00 -0.01 0.32 -0.51 4.01 3.80 1brwA1 GLN 153 H -0.02 0.22 0.24 -0.55 8.47 8.37 1brwA1 GLN 153 HA -0.06 0.08 0.42 -0.75 4.36 4.04 1brwA1 GLN 153 HB2 -0.02 -0.08 0.23 -0.04 2.15 2.23 1brwA1 GLN 153 HB3 -0.03 0.09 0.06 -0.04 2.02 2.09 1brwA1 GLN 153 HG2 -0.01 -0.03 -0.11 -0.04 2.40 2.20 1brwA1 GLN 153 HG3 -0.00 0.69 0.14 -0.04 2.39 3.18 1brwA1 GLN 153 HE21 0.04 -0.02 -0.13 -0.04 6.97 6.82 1brwA1 GLN 153 HE22 0.12 -0.07 -0.35 -0.04 7.69 7.35 1brwA1 THR 154 H -0.08 0.34 0.25 -0.55 8.28 8.24 1brwA1 THR 154 HA -0.03 -0.14 0.18 -0.75 4.39 3.65 1brwA1 THR 154 HB -0.05 -0.00 0.10 -0.04 4.32 4.33 1brwA1 THR 154 HG23 -0.02 -0.05 -0.14 -0.04 1.22 0.97 1brwA1 GLY 155 H -0.01 -0.05 0.12 -0.55 8.43 7.95 1brwA1 GLY 155 HA2 -0.01 -0.06 0.30 -0.51 4.01 3.74 1brwA1 GLY 155 HA3 -0.01 -0.12 0.40 -0.51 4.01 3.77 1brwA1 ASP 156 HA -0.01 -0.01 0.36 -0.75 4.63 4.22 1brwA1 ASP 156 HB2 -0.01 0.13 -0.14 -0.04 2.71 2.65 1brwA1 ASP 156 HB3 -0.00 -0.01 -0.02 -0.04 2.70 2.63 1brwA1 LEU 157 H -0.01 0.55 -0.08 -0.55 8.37 8.27 1brwA1 LEU 157 HA -0.01 -0.03 0.82 -0.75 4.35 4.38 1brwA1 LEU 157 HB2 -0.02 0.06 0.08 -0.04 1.64 1.72 1brwA1 LEU 157 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 1brwA1 LEU 157 HG -0.01 -0.02 -0.06 -0.04 1.64 1.51 1brwA1 LEU 157 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1brwA1 LEU 157 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 1brwA1 THR 158 H -0.01 0.14 0.20 -0.55 8.28 8.06 1brwA1 THR 158 HA -0.00 0.09 0.39 -0.75 4.39 4.12 1brwA1 THR 158 HB 0.00 -0.21 0.06 -0.04 4.32 4.13 1brwA1 THR 158 HG23 -0.01 0.05 -0.10 -0.04 1.22 1.12 1brwA1 PRO 159 HA -0.01 0.11 0.38 -0.51 4.44 4.42 1brwA1 PRO 159 HB2 -0.03 0.02 -0.00 -0.04 2.28 2.23 1brwA1 PRO 159 HB3 -0.03 0.01 0.04 -0.04 2.02 2.00 1brwA1 PRO 159 HG2 -0.02 0.17 0.07 -0.04 2.03 2.21 1brwA1 PRO 159 HG3 -0.01 0.10 -0.10 -0.04 2.03 1.97 1brwA1 PRO 159 HD2 -0.01 0.08 -0.33 -0.04 3.68 3.38 1brwA1 PRO 159 HD3 -0.01 0.08 -0.03 -0.04 3.65 3.65 1brwA1 ALA 160 H -0.00 0.22 -0.16 -0.55 8.40 7.92 1brwA1 ALA 160 HA 0.00 0.07 0.43 -0.75 4.34 4.09 1brwA1 ALA 160 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 1brwA1 ASP 161 H 0.03 0.28 -0.34 -0.55 8.40 7.83 1brwA1 ASP 161 HA 0.08 0.02 0.48 -0.75 4.63 4.46 1brwA1 ASP 161 HB2 0.02 -0.02 0.04 -0.04 2.71 2.71 1brwA1 ASP 161 HB3 0.02 0.30 0.09 -0.04 2.70 3.06 1brwA1 LYS 162 H 0.03 0.36 -0.18 -0.55 8.42 8.08 1brwA1 LYS 162 HA 0.08 0.03 0.40 -0.75 4.32 4.08 1brwA1 LYS 162 HB2 0.02 0.18 0.11 -0.04 1.87 2.14 1brwA1 LYS 162 HB3 0.02 0.09 0.10 -0.04 1.79 1.96 1brwA1 LYS 162 HG2 0.05 -0.07 -0.08 -0.04 1.46 1.32 1brwA1 LYS 162 HG3 0.04 -0.03 0.04 -0.04 1.46 1.47 1brwA1 LYS 162 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 1brwA1 LYS 162 HD3 0.01 0.14 -0.04 -0.04 1.68 1.75 1brwA1 LYS 162 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.84 1brwA1 LYS 162 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.89 1brwA1 LYS 163 H 0.05 0.45 -0.21 -0.55 8.42 8.15 1brwA1 LYS 163 HA 0.05 0.03 0.44 -0.75 4.32 4.09 1brwA1 LYS 163 HB2 -0.07 0.18 0.13 -0.04 1.87 2.07 1brwA1 LYS 163 HB3 0.01 0.03 0.08 -0.04 1.79 1.87 1brwA1 LYS 163 HG2 -0.13 -0.08 -0.07 -0.04 1.46 1.14 1brwA1 LYS 163 HG3 -0.10 -0.03 0.03 -0.04 1.46 1.32 1brwA1 LYS 163 HD2 -0.28 0.04 0.01 -0.04 1.69 1.42 1brwA1 LYS 163 HD3 -0.91 -0.00 -0.09 -0.04 1.68 0.63 1brwA1 LYS 163 HE2 -0.40 -0.11 -0.00 -0.04 2.99 2.43 1brwA1 LYS 163 HE3 -0.20 -0.06 0.01 -0.04 2.99 2.71 1brwA1 LEU 164 H 0.19 0.61 -0.07 -0.55 8.37 8.55 1brwA1 LEU 164 HA 0.19 -0.01 0.37 -0.75 4.35 4.14 1brwA1 LEU 164 HB2 0.20 0.05 0.11 -0.04 1.64 1.95 1brwA1 LEU 164 HB3 0.13 0.07 0.11 -0.04 1.64 1.91 1brwA1 LEU 164 HG 0.05 -0.01 -0.17 -0.04 1.64 1.46 1brwA1 LEU 164 HD13 -0.12 -0.03 -0.00 -0.04 0.93 0.74 1brwA1 LEU 164 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.81 1brwA1 TYR 165 H 0.21 0.65 -0.22 -0.55 8.29 8.38 1brwA1 TYR 165 HA 0.05 0.02 0.45 -0.75 4.56 4.32 1brwA1 TYR 165 HB2 0.04 0.02 0.09 -0.04 3.06 3.17 1brwA1 TYR 165 HB3 0.04 0.14 0.10 -0.04 2.98 3.22 1brwA1 TYR 165 HD2 0.05 0.04 -0.10 -0.04 7.15 7.10 1brwA1 TYR 165 HE2 0.08 -0.02 -0.06 -0.04 6.85 6.81 1brwA1 ALA 166 H 0.13 0.45 -0.26 -0.55 8.40 8.17 1brwA1 ALA 166 HA -0.08 -0.00 0.41 -0.75 4.34 3.92 1brwA1 ALA 166 HB3 0.06 0.06 0.12 -0.04 1.41 1.61 1brwA1 LEU 167 H 0.03 0.40 -0.32 -0.55 8.37 7.92 1brwA1 LEU 167 HA -0.00 0.01 0.37 -0.75 4.35 3.97 1brwA1 LEU 167 HB2 0.10 0.06 0.06 -0.04 1.64 1.83 1brwA1 LEU 167 HB3 0.01 0.16 0.10 -0.04 1.64 1.87 1brwA1 LEU 167 HG -0.03 -0.02 -0.21 -0.04 1.64 1.34 1brwA1 LEU 167 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 1brwA1 LEU 167 HD23 -0.12 -0.00 -0.13 -0.04 0.89 0.59 1brwA1 ARG 168 H -0.08 0.60 -0.11 -0.55 8.46 8.32 1brwA1 ARG 168 HA -0.06 -0.03 0.28 -0.75 4.34 3.77 1brwA1 ARG 168 HB2 -0.16 0.14 0.08 -0.04 1.90 1.92 1brwA1 ARG 168 HB3 -0.05 -0.10 -0.40 -0.04 1.80 1.21 1brwA1 ARG 168 HG2 0.00 0.04 -0.03 -0.04 1.67 1.64 1brwA1 ARG 168 HG3 -0.02 0.08 0.04 -0.04 1.67 1.73 1brwA1 ARG 168 HD2 0.05 -0.08 -0.06 -0.04 3.22 3.09 1brwA1 ARG 168 HD3 0.09 -0.02 -0.16 -0.04 3.22 3.08 1brwA1 ASP 169 H -0.29 0.48 -0.49 -0.55 8.40 7.56 1brwA1 ASP 169 HA -0.18 -0.03 0.42 -0.75 4.63 4.09 1brwA1 ASP 169 HB2 -0.59 0.08 0.09 -0.04 2.71 2.25 1brwA1 ASP 169 HB3 -0.19 0.25 0.13 -0.04 2.70 2.84 1brwA1 VAL 170 H -0.08 0.40 -0.24 -0.55 8.24 7.77 1brwA1 VAL 170 HA -0.04 0.17 0.90 -0.75 4.13 4.41 1brwA1 VAL 170 HB -0.01 -0.05 0.17 -0.04 2.12 2.19 1brwA1 VAL 170 HG13 -0.02 0.01 -0.03 -0.04 0.97 0.89 1brwA1 VAL 170 HG23 -0.02 0.04 0.01 -0.04 0.95 0.94 1brwA1 THR 171 H -0.06 0.22 -0.32 -0.55 8.28 7.57 1brwA1 THR 171 HA -0.03 0.21 0.90 -0.75 4.39 4.72 1brwA1 THR 171 HB -0.03 -0.02 0.10 -0.04 4.32 4.33 1brwA1 THR 171 HG23 -0.01 -0.00 -0.14 -0.04 1.22 1.02 1brwA1 ALA 172 H -0.07 0.18 -0.13 -0.55 8.40 7.83 1brwA1 ALA 172 HA -0.08 0.01 0.31 -0.75 4.34 3.82 1brwA1 ALA 172 HB3 -0.11 0.05 0.03 -0.04 1.41 1.34 1brwA1 THR 173 H -0.07 0.34 -0.16 -0.55 8.28 7.85 1brwA1 THR 173 HA -0.05 0.24 0.83 -0.75 4.39 4.65 1brwA1 THR 173 HB 0.04 0.01 0.04 -0.04 4.32 4.36 1brwA1 THR 173 HG23 -0.08 0.05 -0.30 -0.04 1.22 0.84 1brwA1 VAL 174 H -0.00 0.12 -0.27 -0.55 8.24 7.53 1brwA1 VAL 174 HA 0.09 0.13 0.48 -0.75 4.13 4.07 1brwA1 VAL 174 HB 0.01 -0.04 0.06 -0.04 2.12 2.11 1brwA1 VAL 174 HG13 0.27 0.00 -0.15 -0.04 0.97 1.05 1brwA1 VAL 174 HG23 -0.06 0.05 -0.19 -0.04 0.95 0.70 1brwA1 ASN 175 H 0.09 0.11 -0.05 -0.55 8.53 8.13 1brwA1 ASN 175 HA 0.22 0.05 0.34 -0.75 4.76 4.62 1brwA1 ASN 175 HB2 0.01 -0.02 0.11 -0.04 2.88 2.94 1brwA1 ASN 175 HB3 0.14 0.04 0.21 -0.04 2.79 3.14 1brwA1 ASN 175 HD21 0.06 0.71 0.27 -0.04 7.03 8.03 1brwA1 ASN 175 HD22 -0.02 -0.05 0.10 -0.04 7.74 7.73 1brwA1 SER 176 H 0.11 0.57 0.23 -0.55 8.46 8.82 1brwA1 SER 176 HA -0.13 0.18 0.80 -0.75 4.49 4.59 1brwA1 SER 176 HB2 0.04 0.12 -0.21 -0.04 3.95 3.87 1brwA1 SER 176 HB3 0.06 0.09 -0.04 -0.04 3.93 3.99 1brwA1 ILE 177 H -0.06 0.23 0.10 -0.55 8.25 7.97 1brwA1 ILE 177 HA -0.00 0.03 0.40 -0.75 4.18 3.85 1brwA1 ILE 177 HB -0.04 0.07 0.15 -0.04 1.89 2.03 1brwA1 ILE 177 HG12 -0.02 -0.03 0.02 -0.04 1.49 1.43 1brwA1 ILE 177 HG13 -0.03 0.01 0.05 -0.04 1.21 1.19 1brwA1 ILE 177 HG23 -0.02 -0.00 -0.17 -0.04 0.93 0.70 1brwA1 ILE 177 HD13 -0.03 -0.00 0.02 -0.04 0.88 0.83 1brwA1 PRO 178 HA -0.00 0.04 0.37 -0.51 4.44 4.33 1brwA1 PRO 178 HB2 0.01 0.08 -0.07 -0.04 2.28 2.25 1brwA1 PRO 178 HB3 0.00 0.02 -0.03 -0.04 2.02 1.97 1brwA1 PRO 178 HG2 -0.01 0.09 -0.02 -0.04 2.03 2.05 1brwA1 PRO 178 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1brwA1 PRO 178 HD2 -0.03 0.13 -0.09 -0.04 3.68 3.65 1brwA1 PRO 178 HD3 -0.04 0.09 0.14 -0.04 3.65 3.81 1brwA1 LEU 179 H 0.02 0.18 -0.33 -0.55 8.37 7.69 1brwA1 LEU 179 HA 0.03 0.05 0.42 -0.75 4.35 4.10 1brwA1 LEU 179 HB2 0.06 0.14 0.06 -0.04 1.64 1.86 1brwA1 LEU 179 HB3 0.06 0.02 0.05 -0.04 1.64 1.73 1brwA1 LEU 179 HG 0.03 -0.09 -0.06 -0.04 1.64 1.48 1brwA1 LEU 179 HD13 0.05 0.05 0.01 -0.04 0.93 0.99 1brwA1 LEU 179 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.74 1brwA1 ILE 180 H 0.03 0.44 -0.15 -0.55 8.25 8.03 1brwA1 ILE 180 HA 0.04 0.12 0.63 -0.75 4.18 4.21 1brwA1 ILE 180 HB 0.01 0.02 0.14 -0.04 1.89 2.02 1brwA1 ILE 180 HG12 0.12 0.02 0.02 -0.04 1.49 1.61 1brwA1 ILE 180 HG13 0.11 0.16 0.09 -0.04 1.21 1.53 1brwA1 ILE 180 HG23 -0.09 -0.02 -0.08 -0.04 0.93 0.70 1brwA1 ILE 180 HD13 0.18 -0.04 -0.12 -0.04 0.88 0.85 1brwA1 ALA 181 H -0.00 0.66 0.05 -0.55 8.40 8.56 1brwA1 ALA 181 HA -0.02 0.01 0.36 -0.75 4.34 3.94 1brwA1 ALA 181 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 1brwA1 SER 182 H 0.00 0.54 -0.07 -0.55 8.46 8.38 1brwA1 SER 182 HA -0.01 0.02 0.36 -0.75 4.49 4.11 1brwA1 SER 182 HB2 0.01 -0.03 -0.13 -0.04 3.95 3.76 1brwA1 SER 182 HB3 0.01 0.03 0.08 -0.04 3.93 4.01 1brwA1 SER 183 H 0.01 0.23 -0.62 -0.55 8.46 7.53 1brwA1 SER 183 HA 0.00 0.03 0.43 -0.75 4.49 4.20 1brwA1 SER 183 HB2 0.05 0.15 0.16 -0.04 3.95 4.27 1brwA1 SER 183 HB3 0.01 0.07 0.19 -0.04 3.93 4.15 1brwA1 ILE 184 H -0.05 0.53 -0.04 -0.55 8.25 8.15 1brwA1 ILE 184 HA -0.17 0.07 0.44 -0.75 4.18 3.77 1brwA1 ILE 184 HB -0.07 0.06 0.14 -0.04 1.89 1.98 1brwA1 ILE 184 HG12 -0.08 -0.01 0.00 -0.04 1.49 1.36 1brwA1 ILE 184 HG13 -0.07 0.11 0.08 -0.04 1.21 1.29 1brwA1 ILE 184 HG23 -0.16 -0.02 -0.20 -0.04 0.93 0.51 1brwA1 ILE 184 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 1brwA1 MET 185 H -0.05 0.62 -0.03 -0.55 8.47 8.46 1brwA1 MET 185 HA -0.06 0.02 0.36 -0.75 4.52 4.09 1brwA1 MET 185 HB2 -0.02 0.09 0.03 -0.04 2.15 2.20 1brwA1 MET 185 HB3 -0.02 0.00 -0.08 -0.04 2.03 1.89 1brwA1 MET 185 HG2 -0.03 0.02 0.04 -0.04 2.63 2.62 1brwA1 MET 185 HG3 -0.02 0.01 0.01 -0.04 2.56 2.52 1brwA1 MET 185 HE3 -0.01 0.01 -0.07 -0.04 2.10 1.99 1brwA1 SER 186 H -0.03 0.44 -0.31 -0.55 8.46 8.01 1brwA1 SER 186 HA -0.02 0.03 0.39 -0.75 4.49 4.14 1brwA1 SER 186 HB2 -0.01 -0.08 -0.03 -0.04 3.95 3.80 1brwA1 SER 186 HB3 -0.01 0.10 0.18 -0.04 3.93 4.17 1brwA1 LYS 187 H -0.07 0.31 -0.40 -0.55 8.42 7.71 1brwA1 LYS 187 HA -0.04 0.08 0.40 -0.75 4.32 4.01 1brwA1 LYS 187 HB2 -0.15 0.14 0.12 -0.04 1.87 1.94 1brwA1 LYS 187 HB3 -0.10 -0.04 -0.03 -0.04 1.79 1.57 1brwA1 LYS 187 HG2 -0.05 -0.00 -0.06 -0.04 1.46 1.31 1brwA1 LYS 187 HG3 -0.07 0.23 0.06 -0.04 1.46 1.65 1brwA1 LYS 187 HD2 -0.07 -0.01 -0.04 -0.04 1.69 1.53 1brwA1 LYS 187 HD3 -0.06 0.00 -0.04 -0.04 1.68 1.54 1brwA1 LYS 187 HE2 -0.16 0.00 -0.03 -0.04 2.99 2.76 1brwA1 LYS 187 HE3 -0.08 -0.07 -0.06 -0.04 2.99 2.73 1brwA1 LYS 188 H -0.09 0.35 -0.10 -0.55 8.42 8.03 1brwA1 LYS 188 HA -0.04 0.06 0.46 -0.75 4.32 4.05 1brwA1 LYS 188 HB2 -0.05 0.03 0.02 -0.04 1.87 1.84 1brwA1 LYS 188 HB3 -0.02 -0.01 -0.09 -0.04 1.79 1.63 1brwA1 LYS 188 HG2 -0.20 0.18 0.01 -0.04 1.46 1.41 1brwA1 LYS 188 HG3 -0.09 -0.08 -0.14 -0.04 1.46 1.11 1brwA1 LYS 188 HD2 -0.01 -0.07 -0.19 -0.04 1.69 1.37 1brwA1 LYS 188 HD3 -0.01 -0.00 -0.07 -0.04 1.68 1.56 1brwA1 LYS 188 HE2 -0.09 0.02 -0.14 -0.04 2.99 2.74 1brwA1 LYS 188 HE3 -0.43 -0.01 -0.06 -0.04 2.99 2.45 1brwA1 ILE 189 H -0.03 0.56 -0.15 -0.55 8.25 8.08 1brwA1 ILE 189 HA -0.00 0.11 0.45 -0.75 4.18 3.98 1brwA1 ILE 189 HB -0.01 0.06 0.10 -0.04 1.89 2.00 1brwA1 ILE 189 HG12 -0.01 0.02 -0.03 -0.04 1.49 1.43 1brwA1 ILE 189 HG13 -0.02 0.01 0.01 -0.04 1.21 1.18 1brwA1 ILE 189 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.78 1brwA1 ILE 189 HD13 -0.01 -0.03 -0.15 -0.04 0.88 0.65 1brwA1 ALA 190 H -0.01 0.39 -0.20 -0.55 8.40 8.03 1brwA1 ALA 190 HA 0.00 0.03 0.49 -0.75 4.34 4.11 1brwA1 ALA 190 HB3 -0.01 0.04 0.17 -0.04 1.41 1.57 1brwA1 ALA 191 H 0.00 0.23 -0.51 -0.55 8.40 7.57 1brwA1 ALA 191 HA 0.04 -0.01 0.47 -0.75 4.34 4.09 1brwA1 ALA 191 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1brwA1 GLY 192 H 0.02 0.32 -0.42 -0.55 8.43 7.81 1brwA1 GLY 192 HA2 0.02 0.07 0.31 -0.51 4.01 3.90 1brwA1 GLY 192 HA3 0.04 0.08 0.45 -0.51 4.01 4.06 1brwA1 ALA 193 H 0.04 0.07 -0.23 -0.55 8.40 7.74 1brwA1 ALA 193 HA 0.01 0.00 0.34 -0.75 4.34 3.94 1brwA1 ALA 193 HB3 0.03 0.02 -0.06 -0.04 1.41 1.37 1brwA1 ASP 194 H 0.00 0.32 0.35 -0.55 8.40 8.52 1brwA1 ASP 194 HA 0.00 0.16 0.71 -0.75 4.63 4.75 1brwA1 ASP 194 HB2 -0.01 0.03 0.19 -0.04 2.71 2.88 1brwA1 ASP 194 HB3 -0.01 -0.02 0.14 -0.04 2.70 2.77 1brwA1 ALA 195 H 0.01 0.47 0.28 -0.55 8.40 8.61 1brwA1 ALA 195 HA 0.01 0.15 0.92 -0.75 4.34 4.67 1brwA1 ALA 195 HB3 0.01 0.01 -0.01 -0.04 1.41 1.39 1brwA1 ILE 196 H 0.02 0.72 0.19 -0.55 8.25 8.62 1brwA1 ILE 196 HA 0.03 0.21 0.91 -0.75 4.18 4.57 1brwA1 ILE 196 HB 0.01 -0.06 -0.02 -0.04 1.89 1.77 1brwA1 ILE 196 HG12 0.01 0.01 -0.24 -0.04 1.49 1.23 1brwA1 ILE 196 HG13 0.01 -0.04 -0.78 -0.04 1.21 0.36 1brwA1 ILE 196 HG23 0.01 -0.03 -0.29 -0.04 0.93 0.58 1brwA1 ILE 196 HD13 -0.00 0.01 -0.26 -0.04 0.88 0.58 1brwA1 VAL 197 H 0.03 0.63 0.24 -0.55 8.24 8.59 1brwA1 VAL 197 HA -0.00 0.20 0.97 -0.75 4.13 4.55 1brwA1 VAL 197 HB -0.00 -0.05 -0.05 -0.04 2.12 1.98 1brwA1 VAL 197 HG13 0.05 0.02 -0.23 -0.04 0.97 0.78 1brwA1 VAL 197 HG23 0.02 0.03 0.02 -0.04 0.95 0.99 1brwA1 LEU 198 H -0.02 0.71 0.37 -0.55 8.37 8.89 1brwA1 LEU 198 HA 0.02 0.23 1.03 -0.75 4.35 4.87 1brwA1 LEU 198 HB2 -0.02 -0.04 0.19 -0.04 1.64 1.73 1brwA1 LEU 198 HB3 -0.00 -0.05 0.00 -0.04 1.64 1.55 1brwA1 LEU 198 HG 0.00 0.02 -0.28 -0.04 1.64 1.34 1brwA1 LEU 198 HD13 -0.01 0.00 -0.17 -0.04 0.93 0.71 1brwA1 LEU 198 HD23 0.02 0.01 -0.15 -0.04 0.89 0.72 1brwA1 ASP 199 H -0.01 0.75 0.31 -0.55 8.40 8.90 1brwA1 ASP 199 HA -0.02 0.19 1.01 -0.75 4.63 5.06 1brwA1 ASP 199 HB2 -0.02 0.05 -0.08 -0.04 2.71 2.62 1brwA1 ASP 199 HB3 -0.04 -0.11 0.16 -0.04 2.70 2.67 1brwA1 VAL 200 H -0.02 0.71 0.24 -0.55 8.24 8.63 1brwA1 VAL 200 HA -0.03 -0.00 0.87 -0.75 4.13 4.22 1brwA1 VAL 200 HB -0.02 0.02 0.20 -0.04 2.12 2.28 1brwA1 VAL 200 HG13 -0.03 0.03 -0.04 -0.04 0.97 0.89 1brwA1 VAL 200 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.80 1brwA1 LYS 201 H -0.03 0.07 0.24 -0.55 8.42 8.14 1brwA1 LYS 201 HA 0.01 0.24 0.65 -0.75 4.32 4.47 1brwA1 LYS 201 HB2 0.01 0.03 0.06 -0.04 1.87 1.92 1brwA1 LYS 201 HB3 0.02 0.02 -0.08 -0.04 1.79 1.71 1brwA1 LYS 201 HG2 -0.03 -0.09 0.02 -0.04 1.46 1.32 1brwA1 LYS 201 HG3 -0.01 0.04 -0.24 -0.04 1.46 1.20 1brwA1 LYS 201 HD2 0.01 0.10 -0.19 -0.04 1.69 1.57 1brwA1 LYS 201 HD3 0.00 -0.01 -0.27 -0.04 1.68 1.36 1brwA1 LYS 201 HE2 -0.03 -0.03 -0.10 -0.04 2.99 2.79 1brwA1 LYS 201 HE3 -0.02 -0.07 -0.14 -0.04 2.99 2.72 1brwA1 THR 202 H 0.01 0.49 0.27 -0.55 8.28 8.51 1brwA1 THR 202 HA -0.02 0.39 0.89 -0.75 4.39 4.89 1brwA1 THR 202 HB -0.12 -0.02 -0.22 -0.04 4.32 3.92 1brwA1 THR 202 HG23 -0.33 0.02 -0.16 -0.04 1.22 0.71 1brwA1 GLY 203 H -0.01 0.55 0.22 -0.55 8.43 8.65 1brwA1 GLY 203 HA2 -0.01 0.14 0.37 -0.51 4.01 4.01 1brwA1 GLY 203 HA3 0.02 -0.01 0.72 -0.51 4.01 4.23 1brwA1 ALA 204 H 0.01 0.09 0.24 -0.55 8.40 8.20 1brwA1 ALA 204 HA -0.01 0.13 0.38 -0.75 4.34 4.09 1brwA1 ALA 204 HB3 -0.02 0.01 0.23 -0.04 1.41 1.58 1brwA1 GLY 205 H 0.04 0.58 -0.06 -0.55 8.43 8.45 1brwA1 GLY 205 HA2 0.15 0.07 0.47 -0.51 4.01 4.19 1brwA1 GLY 205 HA3 0.11 -0.04 0.21 -0.51 4.01 3.77 1brwA1 ALA 206 H 0.10 0.32 -0.56 -0.55 8.40 7.71 1brwA1 ALA 206 HA 0.25 0.28 0.67 -0.75 4.34 4.78 1brwA1 ALA 206 HB3 0.08 -0.02 -0.23 -0.04 1.41 1.20 1brwA1 PHE 207 H 0.45 0.14 0.06 -0.55 8.34 8.44 1brwA1 PHE 207 HA 0.05 0.14 0.50 -0.75 4.62 4.56 1brwA1 PHE 207 HB2 0.01 -0.04 0.05 -0.04 3.15 3.13 1brwA1 PHE 207 HB3 0.03 -0.03 -0.04 -0.04 3.06 2.98 1brwA1 PHE 207 HD2 0.03 -0.10 -0.12 -0.04 7.28 7.06 1brwA1 PHE 207 HE2 0.02 -0.01 -0.06 -0.04 7.38 7.29 1brwA1 PHE 207 HZ 0.01 0.01 -0.01 -0.04 7.32 7.30 1brwA1 MET 208 H 0.14 0.10 -0.06 -0.55 8.47 8.10 1brwA1 MET 208 HA 0.04 0.08 0.57 -0.75 4.52 4.46 1brwA1 MET 208 HB2 0.01 0.21 0.22 -0.04 2.15 2.54 1brwA1 MET 208 HB3 -0.01 -0.08 -0.08 -0.04 2.03 1.81 1brwA1 MET 208 HG2 0.03 -0.03 -0.03 -0.04 2.63 2.56 1brwA1 MET 208 HG3 -0.01 0.00 -0.04 -0.04 2.56 2.47 1brwA1 MET 208 HE3 0.07 0.01 -0.30 -0.04 2.10 1.84 1brwA1 LYS 209 H 0.02 0.27 0.06 -0.55 8.42 8.22 1brwA1 LYS 209 HA 0.01 0.23 0.42 -0.75 4.32 4.23 1brwA1 LYS 209 HB2 -0.00 -0.05 0.09 -0.04 1.87 1.87 1brwA1 LYS 209 HB3 -0.00 -0.05 -0.03 -0.04 1.79 1.66 1brwA1 LYS 209 HG2 0.02 0.14 -0.06 -0.04 1.46 1.52 1brwA1 LYS 209 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 1brwA1 LYS 209 HD2 -0.00 -0.19 -0.11 -0.04 1.69 1.34 1brwA1 LYS 209 HD3 0.03 0.21 -0.20 -0.04 1.68 1.68 1brwA1 LYS 209 HE2 -0.02 -0.11 0.02 -0.04 2.99 2.84 1brwA1 LYS 209 HE3 -0.02 0.21 0.08 -0.04 2.99 3.22 1brwA1 LYS 210 H -0.02 0.09 -0.00 -0.55 8.42 7.93 1brwA1 LYS 210 HA -0.05 0.22 0.72 -0.75 4.32 4.47 1brwA1 LYS 210 HB2 -0.03 -0.04 0.08 -0.04 1.87 1.84 1brwA1 LYS 210 HB3 -0.03 -0.05 0.05 -0.04 1.79 1.71 1brwA1 LYS 210 HG2 -0.02 0.08 -0.02 -0.04 1.46 1.45 1brwA1 LYS 210 HG3 -0.02 -0.01 -0.03 -0.04 1.46 1.36 1brwA1 LYS 210 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 1brwA1 LYS 210 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1brwA1 LYS 210 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 1brwA1 LYS 210 HE3 -0.00 0.05 0.01 -0.04 2.99 3.00 1brwA1 LEU 211 H -0.09 0.25 0.16 -0.55 8.37 8.13 1brwA1 LEU 211 HA -0.19 0.10 0.30 -0.75 4.35 3.81 1brwA1 LEU 211 HB2 -0.26 0.08 0.11 -0.04 1.64 1.53 1brwA1 LEU 211 HB3 -0.10 0.01 0.10 -0.04 1.64 1.60 1brwA1 LEU 211 HG -0.11 -0.03 -0.20 -0.04 1.64 1.26 1brwA1 LEU 211 HD13 -0.53 0.00 -0.02 -0.04 0.93 0.34 1brwA1 LEU 211 HD23 -0.02 0.03 -0.03 -0.04 0.89 0.83 1brwA1 ASP 212 H -0.05 0.13 -0.15 -0.55 8.40 7.78 1brwA1 ASP 212 HA -0.04 0.11 0.45 -0.75 4.63 4.40 1brwA1 ASP 212 HB2 -0.03 -0.02 0.05 -0.04 2.71 2.68 1brwA1 ASP 212 HB3 -0.02 0.07 -0.03 -0.04 2.70 2.68 1brwA1 GLU 213 H -0.04 0.22 -0.42 -0.55 8.60 7.81 1brwA1 GLU 213 HA -0.03 0.13 0.52 -0.75 4.29 4.15 1brwA1 GLU 213 HB2 -0.03 0.17 0.07 -0.04 2.09 2.26 1brwA1 GLU 213 HB3 -0.02 0.01 -0.03 -0.04 1.99 1.91 1brwA1 GLU 213 HG2 -0.03 0.09 0.03 -0.04 2.34 2.38 1brwA1 GLU 213 HG3 -0.03 -0.08 0.02 -0.04 2.34 2.20 1brwA1 ALA 214 H -0.05 0.37 -0.12 -0.55 8.40 8.05 1brwA1 ALA 214 HA -0.03 0.05 0.45 -0.75 4.34 4.05 1brwA1 ALA 214 HB3 -0.08 0.06 -0.01 -0.04 1.41 1.34 1brwA1 ARG 215 H -0.05 0.45 -0.19 -0.55 8.46 8.12 1brwA1 ARG 215 HA -0.02 0.04 0.39 -0.75 4.34 4.00 1brwA1 ARG 215 HB2 -0.03 0.05 0.05 -0.04 1.90 1.93 1brwA1 ARG 215 HB3 -0.02 0.08 0.09 -0.04 1.80 1.91 1brwA1 ARG 215 HG2 -0.01 -0.00 -0.22 -0.04 1.67 1.40 1brwA1 ARG 215 HG3 -0.01 -0.02 -0.03 -0.04 1.67 1.57 1brwA1 ARG 215 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.15 1brwA1 ARG 215 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.14 1brwA1 ARG 216 H -0.02 0.34 -0.27 -0.55 8.46 7.95 1brwA1 ARG 216 HA -0.02 0.03 0.42 -0.75 4.34 4.03 1brwA1 ARG 216 HB2 -0.02 0.11 0.14 -0.04 1.90 2.09 1brwA1 ARG 216 HB3 -0.02 -0.04 0.04 -0.04 1.80 1.74 1brwA1 ARG 216 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 1brwA1 ARG 216 HG3 -0.02 0.05 0.12 -0.04 1.67 1.78 1brwA1 ARG 216 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 1brwA1 ARG 216 HD3 -0.02 0.03 0.02 -0.04 3.22 3.20 1brwA1 LEU 217 H -0.02 0.33 -0.40 -0.55 8.37 7.73 1brwA1 LEU 217 HA -0.02 0.04 0.48 -0.75 4.35 4.10 1brwA1 LEU 217 HB2 -0.02 0.04 0.10 -0.04 1.64 1.72 1brwA1 LEU 217 HB3 -0.02 0.08 0.16 -0.04 1.64 1.81 1brwA1 LEU 217 HG -0.03 -0.00 -0.22 -0.04 1.64 1.35 1brwA1 LEU 217 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 1brwA1 LEU 217 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.79 1brwA1 ALA 218 H -0.02 0.57 -0.07 -0.55 8.40 8.33 1brwA1 ALA 218 HA -0.02 0.03 0.34 -0.75 4.34 3.94 1brwA1 ALA 218 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 1brwA1 ARG 219 H -0.01 0.49 -0.27 -0.55 8.46 8.11 1brwA1 ARG 219 HA -0.01 0.03 0.36 -0.75 4.34 3.97 1brwA1 ARG 219 HB2 -0.01 0.03 0.08 -0.04 1.90 1.96 1brwA1 ARG 219 HB3 -0.01 0.07 0.12 -0.04 1.80 1.94 1brwA1 ARG 219 HG2 -0.01 -0.01 -0.23 -0.04 1.67 1.39 1brwA1 ARG 219 HG3 -0.00 -0.03 -0.01 -0.04 1.67 1.58 1brwA1 ARG 219 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1brwA1 ARG 219 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 1brwA1 VAL 220 H -0.01 0.46 -0.18 -0.55 8.24 7.96 1brwA1 VAL 220 HA -0.01 0.01 0.39 -0.75 4.13 3.77 1brwA1 VAL 220 HB -0.01 0.02 0.11 -0.04 2.12 2.20 1brwA1 VAL 220 HG13 -0.01 0.04 0.03 -0.04 0.97 0.99 1brwA1 VAL 220 HG23 -0.01 -0.02 -0.03 -0.04 0.95 0.85 1brwA1 MET 221 H -0.01 0.44 -0.28 -0.55 8.47 8.07 1brwA1 MET 221 HA -0.01 0.03 0.38 -0.75 4.52 4.16 1brwA1 MET 221 HB2 -0.02 0.08 0.07 -0.04 2.15 2.25 1brwA1 MET 221 HB3 -0.02 -0.01 -0.06 -0.04 2.03 1.91 1brwA1 MET 221 HG2 -0.02 -0.03 0.01 -0.04 2.63 2.55 1brwA1 MET 221 HG3 -0.02 0.14 0.04 -0.04 2.56 2.68 1brwA1 MET 221 HE3 -0.02 0.00 -0.14 -0.04 2.10 1.90 1brwA1 VAL 222 H -0.01 0.51 -0.19 -0.55 8.24 8.00 1brwA1 VAL 222 HA -0.01 0.04 0.36 -0.75 4.13 3.77 1brwA1 VAL 222 HB -0.01 0.06 0.10 -0.04 2.12 2.23 1brwA1 VAL 222 HG13 -0.00 0.00 -0.21 -0.04 0.97 0.72 1brwA1 VAL 222 HG23 -0.02 0.04 -0.14 -0.04 0.95 0.79 1brwA1 ASP 223 H -0.00 0.51 -0.16 -0.55 8.40 8.19 1brwA1 ASP 223 HA 0.00 0.02 0.33 -0.75 4.63 4.23 1brwA1 ASP 223 HB2 -0.00 -0.01 0.08 -0.04 2.71 2.74 1brwA1 ASP 223 HB3 -0.00 0.10 0.13 -0.04 2.70 2.89 1brwA1 ILE 224 H -0.00 0.44 -0.31 -0.55 8.25 7.83 1brwA1 ILE 224 HA -0.00 -0.02 0.42 -0.75 4.18 3.82 1brwA1 ILE 224 HB -0.01 0.13 0.12 -0.04 1.89 2.10 1brwA1 ILE 224 HG12 -0.00 -0.11 -0.02 -0.04 1.49 1.32 1brwA1 ILE 224 HG13 -0.00 0.27 0.04 -0.04 1.21 1.47 1brwA1 ILE 224 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 1brwA1 ILE 224 HD13 -0.01 -0.04 -0.23 -0.04 0.88 0.56 1brwA1 GLY 225 H -0.00 0.42 -0.21 -0.55 8.43 8.09 1brwA1 GLY 225 HA2 -0.00 0.04 0.37 -0.51 4.01 3.91 1brwA1 GLY 225 HA3 -0.00 0.05 0.25 -0.51 4.01 3.81 1brwA1 LYS 226 H 0.00 0.44 -0.07 -0.55 8.42 8.23 1brwA1 LYS 226 HA 0.00 0.22 0.47 -0.75 4.32 4.26 1brwA1 LYS 226 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 1brwA1 LYS 226 HB3 0.01 -0.05 0.07 -0.04 1.79 1.77 1brwA1 LYS 226 HG2 0.01 0.07 0.13 -0.04 1.46 1.62 1brwA1 LYS 226 HG3 0.00 0.17 0.12 -0.04 1.46 1.71 1brwA1 LYS 226 HD2 0.01 -0.10 -0.05 -0.04 1.69 1.51 1brwA1 LYS 226 HD3 0.01 -0.04 0.02 -0.04 1.68 1.64 1brwA1 LYS 226 HE2 0.02 0.02 0.09 -0.04 2.99 3.08 1brwA1 LYS 226 HE3 0.01 0.03 0.04 -0.04 2.99 3.03 1brwA1 ARG 227 H 0.00 0.36 -0.38 -0.55 8.46 7.89 1brwA1 ARG 227 HA 0.00 -0.00 0.43 -0.75 4.34 4.02 1brwA1 ARG 227 HB2 0.00 0.21 0.13 -0.04 1.90 2.20 1brwA1 ARG 227 HB3 0.00 -0.08 0.00 -0.04 1.80 1.69 1brwA1 ARG 227 HG2 0.00 -0.08 0.04 -0.04 1.67 1.59 1brwA1 ARG 227 HG3 0.00 0.26 0.07 -0.04 1.67 1.96 1brwA1 ARG 227 HD2 0.00 0.01 -0.04 -0.04 3.22 3.14 1brwA1 ARG 227 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.11 1brwA1 VAL 228 H 0.00 0.34 -0.34 -0.55 8.24 7.69 1brwA1 VAL 228 HA 0.00 0.16 0.92 -0.75 4.13 4.46 1brwA1 VAL 228 HB 0.00 0.01 0.19 -0.04 2.12 2.28 1brwA1 VAL 228 HG13 0.00 -0.03 -0.08 -0.04 0.97 0.83 1brwA1 VAL 228 HG23 0.00 0.04 0.04 -0.04 0.95 0.99 1brwA1 GLY 229 H 0.00 0.34 -0.39 -0.55 8.43 7.84 1brwA1 GLY 229 HA2 0.00 -0.00 0.30 -0.51 4.01 3.80 1brwA1 GLY 229 HA3 0.00 0.03 0.36 -0.51 4.01 3.89 1brwA1 ARG 230 H 0.00 0.39 -0.13 -0.55 8.46 8.18 1brwA1 ARG 230 HA 0.00 0.28 0.74 -0.75 4.34 4.61 1brwA1 ARG 230 HB2 0.00 -0.19 -0.13 -0.04 1.90 1.55 1brwA1 ARG 230 HB3 0.01 0.03 -0.17 -0.04 1.80 1.63 1brwA1 ARG 230 HG2 0.00 -0.00 -0.08 -0.04 1.67 1.55 1brwA1 ARG 230 HG3 0.00 -0.10 -0.10 -0.04 1.67 1.43 1brwA1 ARG 230 HD2 0.00 0.18 0.01 -0.04 3.22 3.37 1brwA1 ARG 230 HD3 0.00 0.00 -0.17 -0.04 3.22 3.01 1brwA1 ARG 231 H 0.01 0.69 0.34 -0.55 8.46 8.94 1brwA1 ARG 231 HA 0.01 0.07 0.70 -0.75 4.34 4.38 1brwA1 ARG 231 HB2 0.01 -0.01 0.30 -0.04 1.90 2.16 1brwA1 ARG 231 HB3 0.02 -0.05 0.09 -0.04 1.80 1.83 1brwA1 ARG 231 HG2 0.01 -0.04 0.03 -0.04 1.67 1.63 1brwA1 ARG 231 HG3 -0.00 0.11 0.06 -0.04 1.67 1.80 1brwA1 ARG 231 HD2 -0.02 0.06 0.05 -0.04 3.22 3.27 1brwA1 ARG 231 HD3 -0.02 -0.06 0.05 -0.04 3.22 3.16 1brwA1 THR 232 H 0.01 0.26 0.11 -0.55 8.28 8.11 1brwA1 THR 232 HA 0.01 0.36 1.07 -0.75 4.39 5.08 1brwA1 THR 232 HB 0.00 0.01 0.11 -0.04 4.32 4.40 1brwA1 THR 232 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.12 1brwA1 MET 233 H -0.00 0.58 0.44 -0.55 8.47 8.93 1brwA1 MET 233 HA -0.02 0.17 0.80 -0.75 4.52 4.71 1brwA1 MET 233 HB2 0.01 0.09 -0.06 -0.04 2.15 2.15 1brwA1 MET 233 HB3 -0.00 0.03 -0.04 -0.04 2.03 1.97 1brwA1 MET 233 HG2 -0.17 0.03 0.08 -0.04 2.63 2.52 1brwA1 MET 233 HG3 -0.17 -0.03 -0.06 -0.04 2.56 2.26 1brwA1 MET 233 HE3 -0.78 -0.01 -0.22 -0.04 2.10 1.05 1brwA1 ALA 234 H -0.08 0.62 0.37 -0.55 8.40 8.77 1brwA1 ALA 234 HA -0.06 0.21 0.83 -0.75 4.34 4.56 1brwA1 ALA 234 HB3 -0.03 -0.00 0.00 -0.04 1.41 1.34 1brwA1 VAL 235 H -0.04 0.60 0.41 -0.55 8.24 8.66 1brwA1 VAL 235 HA -0.04 0.24 1.04 -0.75 4.13 4.61 1brwA1 VAL 235 HB -0.01 -0.00 0.01 -0.04 2.12 2.08 1brwA1 VAL 235 HG13 -0.09 0.00 -0.13 -0.04 0.97 0.71 1brwA1 VAL 235 HG23 -0.02 0.02 -0.01 -0.04 0.95 0.90 1brwA1 ILE 236 H 0.03 0.53 0.30 -0.55 8.25 8.56 1brwA1 ILE 236 HA 0.01 0.38 0.99 -0.75 4.18 4.81 1brwA1 ILE 236 HB 0.08 -0.17 0.25 -0.04 1.89 2.00 1brwA1 ILE 236 HG12 -0.02 0.07 -0.10 -0.04 1.49 1.40 1brwA1 ILE 236 HG13 0.00 -0.02 -0.22 -0.04 1.21 0.93 1brwA1 ILE 236 HG23 -0.05 0.01 -0.13 -0.04 0.93 0.72 1brwA1 ILE 236 HD13 -0.02 -0.01 -0.17 -0.04 0.88 0.64 1brwA1 SER 237 H 0.04 0.49 0.17 -0.55 8.46 8.62 1brwA1 SER 237 HA 0.16 0.22 1.21 -0.75 4.49 5.33 1brwA1 SER 237 HB2 0.04 0.12 0.12 -0.04 3.95 4.18 1brwA1 SER 237 HB3 0.03 -0.08 -0.11 -0.04 3.93 3.73 1brwA1 ASP 238 H 0.11 0.61 0.33 -0.55 8.40 8.90 1brwA1 ASP 238 HA 0.22 0.05 0.49 -0.75 4.63 4.63 1brwA1 ASP 238 HB2 0.11 0.40 0.17 -0.04 2.71 3.35 1brwA1 ASP 238 HB3 0.05 -0.05 0.18 -0.04 2.70 2.84 1brwA1 MET 239 H 0.07 0.55 0.36 -0.55 8.47 8.90 1brwA1 MET 239 HA 0.03 0.33 0.76 -0.75 4.52 4.88 1brwA1 MET 239 HB2 0.04 0.03 -0.21 -0.04 2.15 1.96 1brwA1 MET 239 HB3 0.04 -0.02 -0.25 -0.04 2.03 1.76 1brwA1 MET 239 HG2 0.05 0.09 -0.13 -0.04 2.63 2.60 1brwA1 MET 239 HG3 0.07 -0.19 -0.10 -0.04 2.56 2.29 1brwA1 MET 239 HE3 0.01 0.05 -0.00 -0.04 2.10 2.12 1brwA1 SER 240 H 0.06 0.19 0.16 -0.55 8.46 8.32 1brwA1 SER 240 HA 0.02 -0.26 0.79 -0.75 4.49 4.29 1brwA1 SER 240 HB2 0.03 0.02 0.20 -0.04 3.95 4.16 1brwA1 SER 240 HB3 0.05 0.03 0.23 -0.04 3.93 4.21 1brwA1 GLN 241 H 0.03 0.15 -0.04 -0.55 8.47 8.06 1brwA1 GLN 241 HA 0.01 0.37 0.74 -0.75 4.36 4.72 1brwA1 GLN 241 HB2 0.01 0.14 0.13 -0.04 2.15 2.38 1brwA1 GLN 241 HB3 0.02 -0.08 -0.07 -0.04 2.02 1.85 1brwA1 GLN 241 HG2 0.02 -0.18 -0.03 -0.04 2.40 2.18 1brwA1 GLN 241 HG3 -0.00 0.18 -0.21 -0.04 2.39 2.32 1brwA1 GLN 241 HE21 0.01 0.07 0.02 -0.04 6.97 7.03 1brwA1 GLN 241 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 1brwA1 PRO 242 HA 0.01 0.06 0.51 -0.51 4.44 4.51 1brwA1 PRO 242 HB2 0.01 0.11 -0.18 -0.04 2.28 2.17 1brwA1 PRO 242 HB3 0.01 -0.01 -0.18 -0.04 2.02 1.79 1brwA1 PRO 242 HG2 0.01 0.05 -0.04 -0.04 2.03 2.02 1brwA1 PRO 242 HG3 0.01 -0.04 -0.01 -0.04 2.03 1.95 1brwA1 PRO 242 HD2 0.01 0.13 0.15 -0.04 3.68 3.94 1brwA1 PRO 242 HD3 0.01 0.26 0.15 -0.04 3.65 4.02 1brwA1 LEU 243 H -0.01 0.29 0.19 -0.55 8.37 8.29 1brwA1 LEU 243 HA -0.05 0.03 0.54 -0.75 4.35 4.12 1brwA1 LEU 243 HB2 -0.02 0.05 0.07 -0.04 1.64 1.70 1brwA1 LEU 243 HB3 -0.03 0.04 -0.03 -0.04 1.64 1.58 1brwA1 LEU 243 HG -0.05 -0.03 -0.15 -0.04 1.64 1.36 1brwA1 LEU 243 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.78 1brwA1 LEU 243 HD23 -0.03 -0.04 -0.02 -0.04 0.89 0.76 1brwA1 GLY 244 H -0.15 0.01 0.13 -0.55 8.43 7.88 1brwA1 GLY 244 HA2 -0.31 -0.11 0.32 -0.51 4.01 3.40 1brwA1 GLY 244 HA3 -0.12 0.05 0.49 -0.51 4.01 3.91 1brwA1 TYR 245 H 0.01 -0.03 0.22 -0.55 8.29 7.93 1brwA1 TYR 245 HA 0.03 0.24 0.91 -0.75 4.56 4.98 1brwA1 TYR 245 HB2 0.02 -0.06 0.11 -0.04 3.06 3.08 1brwA1 TYR 245 HB3 0.07 0.25 0.08 -0.04 2.98 3.34 1brwA1 TYR 245 HD2 0.01 -0.01 -0.16 -0.04 7.15 6.95 1brwA1 TYR 245 HE2 -0.02 -0.03 -0.21 -0.04 6.85 6.54 1brwA1 ALA 246 H 0.10 -0.06 0.18 -0.55 8.40 8.07 1brwA1 ALA 246 HA 0.08 0.24 0.75 -0.75 4.34 4.65 1brwA1 ALA 246 HB3 0.03 -0.03 -0.12 -0.04 1.41 1.25 1brwA1 VAL 247 H 0.04 0.53 0.22 -0.55 8.24 8.49 1brwA1 VAL 247 HA 0.01 0.01 0.87 -0.75 4.13 4.28 1brwA1 VAL 247 HB 0.03 0.03 0.21 -0.04 2.12 2.35 1brwA1 VAL 247 HG13 0.01 -0.04 -0.08 -0.04 0.97 0.83 1brwA1 VAL 247 HG23 0.02 0.01 -0.27 -0.04 0.95 0.68 1brwA1 GLY 248 H 0.01 0.21 0.06 -0.55 8.43 8.17 1brwA1 GLY 248 HA2 0.01 0.14 0.31 -0.51 4.01 3.97 1brwA1 GLY 248 HA3 0.01 0.14 0.69 -0.51 4.01 4.34 1brwA1 ASN 249 H -0.00 0.18 0.07 -0.55 8.53 8.23 1brwA1 ASN 249 HA -0.01 0.13 0.87 -0.75 4.76 5.00 1brwA1 ASN 249 HB2 0.00 0.12 0.21 -0.04 2.88 3.18 1brwA1 ASN 249 HB3 -0.01 0.13 0.04 -0.04 2.79 2.92 1brwA1 ASN 249 HD21 0.01 0.17 -0.16 -0.04 7.03 7.01 1brwA1 ASN 249 HD22 0.01 0.09 -0.12 -0.04 7.74 7.68 1brwA1 ALA 250 H -0.01 0.63 0.30 -0.55 8.40 8.78 1brwA1 ALA 250 HA -0.00 0.11 0.47 -0.75 4.34 4.16 1brwA1 ALA 250 HB3 -0.01 0.05 0.16 -0.04 1.41 1.57 1brwA1 LEU 251 H -0.03 0.04 -0.25 -0.55 8.37 7.58 1brwA1 LEU 251 HA -0.06 0.18 0.39 -0.75 4.35 4.11 1brwA1 LEU 251 HB2 -0.04 -0.09 -0.22 -0.04 1.64 1.25 1brwA1 LEU 251 HB3 -0.06 -0.04 -0.20 -0.04 1.64 1.30 1brwA1 LEU 251 HG -0.14 0.14 -0.10 -0.04 1.64 1.50 1brwA1 LEU 251 HD13 -0.13 0.01 -0.28 -0.04 0.93 0.49 1brwA1 LEU 251 HD23 -0.39 0.01 -0.09 -0.04 0.89 0.38 1brwA1 GLU 252 H -0.01 0.13 -0.54 -0.55 8.60 7.63 1brwA1 GLU 252 HA -0.01 0.07 0.53 -0.75 4.29 4.14 1brwA1 GLU 252 HB2 -0.01 0.16 -0.16 -0.04 2.09 2.05 1brwA1 GLU 252 HB3 -0.01 -0.02 -0.13 -0.04 1.99 1.79 1brwA1 GLU 252 HG2 -0.00 0.14 -0.24 -0.04 2.34 2.20 1brwA1 GLU 252 HG3 -0.00 -0.19 -0.41 -0.04 2.34 1.70 1brwA1 VAL 253 H -0.00 0.46 -0.26 -0.55 8.24 7.89 1brwA1 VAL 253 HA 0.03 0.03 0.41 -0.75 4.13 3.84 1brwA1 VAL 253 HB 0.02 0.16 0.12 -0.04 2.12 2.39 1brwA1 VAL 253 HG13 0.13 0.00 -0.16 -0.04 0.97 0.90 1brwA1 VAL 253 HG23 0.02 0.04 -0.04 -0.04 0.95 0.92 1brwA1 LYS 254 H -0.00 0.34 -0.27 -0.55 8.42 7.94 1brwA1 LYS 254 HA 0.01 0.11 0.42 -0.75 4.32 4.11 1brwA1 LYS 254 HB2 -0.02 0.04 0.02 -0.04 1.87 1.88 1brwA1 LYS 254 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.73 1brwA1 LYS 254 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 1brwA1 LYS 254 HG3 -0.01 0.42 0.15 -0.04 1.46 1.97 1brwA1 LYS 254 HD2 -0.04 -0.08 -0.05 -0.04 1.69 1.48 1brwA1 LYS 254 HD3 -0.01 -0.06 -0.04 -0.04 1.68 1.53 1brwA1 LYS 254 HE2 -0.00 0.13 -0.01 -0.04 2.99 3.07 1brwA1 LYS 254 HE3 -0.02 0.02 -0.14 -0.04 2.99 2.81 1brwA1 GLU 255 H -0.01 0.20 -0.54 -0.55 8.60 7.70 1brwA1 GLU 255 HA -0.01 0.08 0.51 -0.75 4.29 4.12 1brwA1 GLU 255 HB2 0.01 0.07 0.13 -0.04 2.09 2.26 1brwA1 GLU 255 HB3 -0.01 0.13 0.11 -0.04 1.99 2.18 1brwA1 GLU 255 HG2 -0.02 -0.01 -0.12 -0.04 2.34 2.15 1brwA1 GLU 255 HG3 0.02 0.01 0.09 -0.04 2.34 2.42 1brwA1 ALA 256 H -0.05 0.45 -0.27 -0.55 8.40 7.99 1brwA1 ALA 256 HA -0.11 -0.06 0.31 -0.75 4.34 3.73 1brwA1 ALA 256 HB3 -0.16 0.07 -0.02 -0.04 1.41 1.26 1brwA1 ILE 257 H -0.10 0.48 -0.25 -0.55 8.25 7.83 1brwA1 ILE 257 HA -0.23 0.04 0.33 -0.75 4.18 3.57 1brwA1 ILE 257 HB -0.01 0.08 0.11 -0.04 1.89 2.03 1brwA1 ILE 257 HG12 0.14 -0.05 -0.02 -0.04 1.49 1.53 1brwA1 ILE 257 HG13 0.03 0.20 0.06 -0.04 1.21 1.46 1brwA1 ILE 257 HG23 0.04 0.02 -0.08 -0.04 0.93 0.86 1brwA1 ILE 257 HD13 0.16 -0.02 -0.10 -0.04 0.88 0.88 1brwA1 GLU 258 H -0.04 0.40 -0.31 -0.55 8.60 8.10 1brwA1 GLU 258 HA -0.02 0.09 0.32 -0.75 4.29 3.92 1brwA1 GLU 258 HB2 -0.02 0.02 0.02 -0.04 2.09 2.08 1brwA1 GLU 258 HB3 -0.01 0.03 -0.13 -0.04 1.99 1.84 1brwA1 GLU 258 HG2 -0.01 -0.03 -0.00 -0.04 2.34 2.26 1brwA1 GLU 258 HG3 -0.01 0.41 0.15 -0.04 2.34 2.84 1brwA1 THR 259 H -0.06 0.45 -0.40 -0.55 8.28 7.72 1brwA1 THR 259 HA -0.03 -0.15 0.49 -0.75 4.39 3.94 1brwA1 THR 259 HB -0.08 0.19 0.05 -0.04 4.32 4.44 1brwA1 THR 259 HG23 -0.04 -0.03 -0.16 -0.04 1.22 0.95 1brwA1 LEU 260 H -0.11 0.54 -0.12 -0.55 8.37 8.13 1brwA1 LEU 260 HA -0.06 0.03 0.42 -0.75 4.35 3.99 1brwA1 LEU 260 HB2 -0.17 0.10 0.07 -0.04 1.64 1.60 1brwA1 LEU 260 HB3 -0.08 -0.07 -0.12 -0.04 1.64 1.33 1brwA1 LEU 260 HG -0.22 0.05 0.01 -0.04 1.64 1.43 1brwA1 LEU 260 HD13 -0.51 0.03 -0.06 -0.04 0.93 0.35 1brwA1 LEU 260 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.70 1brwA1 LYS 261 H -0.04 0.24 -0.51 -0.55 8.42 7.56 1brwA1 LYS 261 HA -0.00 0.13 0.61 -0.75 4.32 4.31 1brwA1 LYS 261 HB2 -0.01 0.02 0.04 -0.04 1.87 1.88 1brwA1 LYS 261 HB3 0.00 -0.02 0.09 -0.04 1.79 1.82 1brwA1 LYS 261 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 1brwA1 LYS 261 HG3 -0.00 0.16 -0.01 -0.04 1.46 1.56 1brwA1 LYS 261 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.57 1brwA1 LYS 261 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1brwA1 LYS 261 HE2 0.03 -0.04 -0.06 -0.04 2.99 2.88 1brwA1 LYS 261 HE3 0.04 0.03 -0.07 -0.04 2.99 2.94 1brwA1 GLY 262 H -0.02 0.25 -0.63 -0.55 8.43 7.49 1brwA1 GLY 262 HA2 0.00 -0.01 0.24 -0.51 4.01 3.73 1brwA1 GLY 262 HA3 0.00 0.12 0.46 -0.51 4.01 4.09 1brwA1 ASN 263 H -0.01 0.62 0.07 -0.55 8.53 8.66 1brwA1 ASN 263 HA 0.01 0.17 0.82 -0.75 4.76 5.01 1brwA1 ASN 263 HB2 -0.01 0.01 0.02 -0.04 2.88 2.86 1brwA1 ASN 263 HB3 -0.01 -0.07 0.14 -0.04 2.79 2.81 1brwA1 ASN 263 HD21 0.01 -0.02 -0.10 -0.04 7.03 6.88 1brwA1 ASN 263 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 1brwA1 GLY 264 H -0.01 0.07 -0.08 -0.55 8.43 7.87 1brwA1 GLY 264 HA2 -0.01 0.17 0.50 -0.51 4.01 4.16 1brwA1 GLY 264 HA3 -0.02 -0.04 0.22 -0.51 4.01 3.67 1brwA1 PRO 265 HA -0.10 0.14 0.51 -0.51 4.44 4.48 1brwA1 PRO 265 HB2 -0.24 -0.14 0.04 -0.04 2.28 1.90 1brwA1 PRO 265 HB3 -0.15 0.15 0.10 -0.04 2.02 2.08 1brwA1 PRO 265 HG2 -0.07 -0.14 0.15 -0.04 2.03 1.93 1brwA1 PRO 265 HG3 -0.07 -0.01 0.14 -0.04 2.03 2.06 1brwA1 PRO 265 HD2 -0.01 0.14 0.20 -0.04 3.68 3.97 1brwA1 PRO 265 HD3 0.05 0.22 0.16 -0.04 3.65 4.04 1brwA1 HIS 266 H -0.29 0.23 0.16 -0.55 8.41 7.96 1brwA1 HIS 266 HA -0.01 0.14 0.30 -0.75 4.63 4.30 1brwA1 HIS 266 HB2 -0.01 -0.02 0.11 -0.04 3.26 3.30 1brwA1 HIS 266 HB3 -0.01 0.03 0.03 -0.04 3.20 3.20 1brwA1 HIS 266 HD2 0.00 0.02 -0.03 -0.04 6.97 6.92 1brwA1 HIS 266 HE1 0.03 0.03 0.01 -0.04 7.75 7.77 1brwA1 ASP 267 H -0.02 0.10 -0.17 -0.55 8.40 7.76 1brwA1 ASP 267 HA -0.00 0.13 0.50 -0.75 4.63 4.50 1brwA1 ASP 267 HB2 -0.04 0.04 0.06 -0.04 2.71 2.73 1brwA1 ASP 267 HB3 -0.03 0.08 0.07 -0.04 2.70 2.78 1brwA1 LEU 268 H -0.06 0.14 -0.17 -0.55 8.37 7.73 1brwA1 LEU 268 HA -0.04 0.02 0.37 -0.75 4.35 3.95 1brwA1 LEU 268 HB2 -0.06 -0.06 0.04 -0.04 1.64 1.52 1brwA1 LEU 268 HB3 -0.05 0.16 0.09 -0.04 1.64 1.80 1brwA1 LEU 268 HG -0.04 0.07 -0.31 -0.04 1.64 1.32 1brwA1 LEU 268 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 1brwA1 LEU 268 HD23 -0.04 0.02 -0.11 -0.04 0.89 0.72 1brwA1 THR 269 H -0.00 0.48 -0.22 -0.55 8.28 7.99 1brwA1 THR 269 HA -0.01 0.06 0.31 -0.75 4.39 4.00 1brwA1 THR 269 HB 0.05 0.06 0.01 -0.04 4.32 4.40 1brwA1 THR 269 HG23 0.02 0.02 -0.15 -0.04 1.22 1.06 1brwA1 GLU 270 H 0.01 0.51 -0.15 -0.55 8.60 8.43 1brwA1 GLU 270 HA -0.00 0.05 0.35 -0.75 4.29 3.93 1brwA1 GLU 270 HB2 0.00 0.07 0.12 -0.04 2.09 2.24 1brwA1 GLU 270 HB3 -0.00 0.03 0.16 -0.04 1.99 2.14 1brwA1 GLU 270 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.22 1brwA1 GLU 270 HG3 -0.01 -0.04 -0.24 -0.04 2.34 2.01 1brwA1 LEU 271 H -0.01 0.52 -0.23 -0.55 8.37 8.11 1brwA1 LEU 271 HA 0.00 0.01 0.36 -0.75 4.35 3.98 1brwA1 LEU 271 HB2 -0.01 0.06 0.09 -0.04 1.64 1.73 1brwA1 LEU 271 HB3 -0.02 0.08 0.10 -0.04 1.64 1.76 1brwA1 LEU 271 HG -0.01 -0.03 -0.23 -0.04 1.64 1.33 1brwA1 LEU 271 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.85 1brwA1 LEU 271 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1brwA1 CYS 272 H -0.01 0.54 -0.18 -0.55 8.50 8.29 1brwA1 CYS 272 HA -0.01 -0.02 0.45 -0.75 4.58 4.24 1brwA1 CYS 272 HB2 -0.02 0.15 0.08 -0.04 2.97 3.14 1brwA1 CYS 272 HB3 -0.02 0.01 -0.10 -0.04 2.97 2.82 1brwA1 LEU 273 H -0.00 0.61 -0.13 -0.55 8.37 8.30 1brwA1 LEU 273 HA -0.00 0.06 0.41 -0.75 4.35 4.06 1brwA1 LEU 273 HB2 -0.00 0.08 0.08 -0.04 1.64 1.75 1brwA1 LEU 273 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 1brwA1 LEU 273 HG -0.01 0.09 -0.02 -0.04 1.64 1.67 1brwA1 LEU 273 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.79 1brwA1 LEU 273 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 1brwA1 THR 274 H 0.01 0.36 -0.41 -0.55 8.28 7.69 1brwA1 THR 274 HA 0.03 0.05 0.46 -0.75 4.39 4.18 1brwA1 THR 274 HB 0.03 0.08 0.14 -0.04 4.32 4.53 1brwA1 THR 274 HG23 0.08 -0.02 -0.15 -0.04 1.22 1.08 1brwA1 LEU 275 H 0.04 0.62 -0.00 -0.55 8.37 8.47 1brwA1 LEU 275 HA 0.10 0.03 0.35 -0.75 4.35 4.07 1brwA1 LEU 275 HB2 0.02 0.10 0.12 -0.04 1.64 1.83 1brwA1 LEU 275 HB3 0.02 0.00 -0.13 -0.04 1.64 1.50 1brwA1 LEU 275 HG 0.01 -0.00 -0.04 -0.04 1.64 1.57 1brwA1 LEU 275 HD13 -0.01 -0.03 -0.15 -0.04 0.93 0.71 1brwA1 LEU 275 HD23 -0.01 0.00 -0.16 -0.04 0.89 0.69 1brwA1 GLY 276 H 0.03 0.67 -0.23 -0.55 8.43 8.35 1brwA1 GLY 276 HA2 0.03 0.02 0.32 -0.51 4.01 3.87 1brwA1 GLY 276 HA3 0.01 0.14 0.23 -0.51 4.01 3.88 1brwA1 SER 277 H 0.01 0.45 -0.35 -0.55 8.46 8.03 1brwA1 SER 277 HA -0.01 0.00 0.23 -0.75 4.49 3.95 1brwA1 SER 277 HB2 -0.11 0.12 0.09 -0.04 3.95 4.01 1brwA1 SER 277 HB3 -0.15 -0.11 0.05 -0.04 3.93 3.68 1brwA1 HIS 278 H 0.11 0.35 -0.51 -0.55 8.41 7.82 1brwA1 HIS 278 HA 0.09 0.02 0.48 -0.75 4.63 4.45 1brwA1 HIS 278 HB2 0.02 0.16 0.05 -0.04 3.26 3.46 1brwA1 HIS 278 HB3 0.05 -0.01 -0.09 -0.04 3.20 3.11 1brwA1 HIS 278 HD2 0.02 0.03 -0.05 -0.04 6.97 6.92 1brwA1 HIS 278 HE1 -0.03 -0.06 -0.08 -0.04 7.75 7.54 1brwA1 MET 279 H 0.10 0.38 -0.19 -0.55 8.47 8.22 1brwA1 MET 279 HA 0.07 0.05 0.36 -0.75 4.52 4.25 1brwA1 MET 279 HB2 0.04 0.11 0.12 -0.04 2.15 2.38 1brwA1 MET 279 HB3 0.03 0.03 -0.10 -0.04 2.03 1.95 1brwA1 MET 279 HG2 0.05 -0.00 -0.12 -0.04 2.63 2.51 1brwA1 MET 279 HG3 0.06 0.16 -0.05 -0.04 2.56 2.69 1brwA1 MET 279 HE3 0.02 0.02 -0.30 -0.04 2.10 1.80 1brwA1 VAL 280 H 0.05 0.56 -0.11 -0.55 8.24 8.19 1brwA1 VAL 280 HA 0.02 0.12 0.29 -0.75 4.13 3.81 1brwA1 VAL 280 HB 0.04 -0.02 0.02 -0.04 2.12 2.12 1brwA1 VAL 280 HG13 0.02 0.00 -0.25 -0.04 0.97 0.70 1brwA1 VAL 280 HG23 0.02 0.06 -0.04 -0.04 0.95 0.94 1brwA1 TYR 281 H 0.15 0.42 -0.28 -0.55 8.29 8.03 1brwA1 TYR 281 HA -0.02 0.10 0.34 -0.75 4.56 4.23 1brwA1 TYR 281 HB2 -0.06 -0.02 -0.04 -0.04 3.06 2.90 1brwA1 TYR 281 HB3 -0.03 0.06 0.11 -0.04 2.98 3.07 1brwA1 TYR 281 HD2 -0.00 0.03 -0.23 -0.04 7.15 6.90 1brwA1 TYR 281 HE2 0.00 0.11 -0.06 -0.04 6.85 6.86 1brwA1 LEU 282 H 0.12 0.53 -0.26 -0.55 8.37 8.22 1brwA1 LEU 282 HA -0.14 0.02 0.37 -0.75 4.35 3.85 1brwA1 LEU 282 HB2 0.06 0.11 0.05 -0.04 1.64 1.82 1brwA1 LEU 282 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.57 1brwA1 LEU 282 HG 0.22 0.09 0.03 -0.04 1.64 1.94 1brwA1 LEU 282 HD13 0.08 -0.02 -0.16 -0.04 0.93 0.79 1brwA1 LEU 282 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.87 1brwA1 ALA 283 H -0.02 0.32 -0.50 -0.55 8.40 7.65 1brwA1 ALA 283 HA -0.03 0.06 0.63 -0.75 4.34 4.25 1brwA1 ALA 283 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1brwA1 GLU 284 H -0.13 0.33 -0.59 -0.55 8.60 7.66 1brwA1 GLU 284 HA -0.15 0.09 0.31 -0.75 4.29 3.78 1brwA1 GLU 284 HB2 -0.06 0.16 -0.02 -0.04 2.09 2.13 1brwA1 GLU 284 HB3 -0.07 -0.10 0.17 -0.04 1.99 1.95 1brwA1 GLU 284 HG2 -0.14 -0.05 0.00 -0.04 2.34 2.11 1brwA1 GLU 284 HG3 -0.12 0.12 -0.26 -0.04 2.34 2.04 1brwA1 LYS 285 H -0.03 0.49 -0.20 -0.55 8.42 8.13 1brwA1 LYS 285 HA -0.02 0.16 0.69 -0.75 4.32 4.40 1brwA1 LYS 285 HB2 -0.00 -0.03 -0.02 -0.04 1.87 1.78 1brwA1 LYS 285 HB3 -0.00 0.00 0.10 -0.04 1.79 1.85 1brwA1 LYS 285 HG2 -0.02 0.13 -0.20 -0.04 1.46 1.33 1brwA1 LYS 285 HG3 -0.01 0.01 -0.25 -0.04 1.46 1.18 1brwA1 LYS 285 HD2 -0.01 -0.05 0.05 -0.04 1.69 1.64 1brwA1 LYS 285 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 1brwA1 LYS 285 HE2 -0.01 0.27 0.06 -0.04 2.99 3.27 1brwA1 LYS 285 HE3 -0.01 -0.12 0.04 -0.04 2.99 2.85 1brwA1 ALA 286 H -0.01 0.30 -0.33 -0.55 8.40 7.81 1brwA1 ALA 286 HA 0.02 0.11 0.36 -0.75 4.34 4.07 1brwA1 ALA 286 HB3 0.04 -0.00 -0.13 -0.04 1.41 1.27 1brwA1 PRO 287 HA 0.05 0.15 0.44 -0.51 4.44 4.57 1brwA1 PRO 287 HB2 0.04 -0.08 -0.02 -0.04 2.28 2.18 1brwA1 PRO 287 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 1brwA1 PRO 287 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 1brwA1 PRO 287 HG3 0.01 0.11 0.04 -0.04 2.03 2.16 1brwA1 PRO 287 HD2 0.03 -0.02 0.14 -0.04 3.68 3.79 1brwA1 PRO 287 HD3 0.02 0.24 0.15 -0.04 3.65 4.01 1brwA1 SER 288 H 0.09 0.10 -0.14 -0.55 8.46 7.97 1brwA1 SER 288 HA 0.09 0.28 0.58 -0.75 4.49 4.69 1brwA1 SER 288 HB2 -0.07 -0.08 0.18 -0.04 3.95 3.94 1brwA1 SER 288 HB3 0.02 0.20 -0.14 -0.04 3.93 3.96 1brwA1 LEU 289 H -0.26 0.21 0.14 -0.55 8.37 7.91 1brwA1 LEU 289 HA -0.18 0.22 0.44 -0.75 4.35 4.08 1brwA1 LEU 289 HB2 -0.22 -0.04 0.10 -0.04 1.64 1.45 1brwA1 LEU 289 HB3 -0.25 0.04 -0.01 -0.04 1.64 1.38 1brwA1 LEU 289 HG -0.65 -0.00 0.02 -0.04 1.64 0.96 1brwA1 LEU 289 HD13 -0.27 0.01 -0.02 -0.04 0.93 0.60 1brwA1 LEU 289 HD23 -0.63 0.05 -0.16 -0.04 0.89 0.11 1brwA1 ASP 290 H -0.08 0.09 -0.07 -0.55 8.40 7.79 1brwA1 ASP 290 HA -0.05 0.13 0.40 -0.75 4.63 4.36 1brwA1 ASP 290 HB2 -0.05 0.02 0.07 -0.04 2.71 2.72 1brwA1 ASP 290 HB3 -0.03 -0.01 0.04 -0.04 2.70 2.65 1brwA1 GLU 291 H -0.02 0.03 -0.30 -0.55 8.60 7.77 1brwA1 GLU 291 HA -0.00 0.10 0.42 -0.75 4.29 4.06 1brwA1 GLU 291 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 1brwA1 GLU 291 HB3 0.02 -0.07 0.06 -0.04 1.99 1.96 1brwA1 GLU 291 HG2 0.01 0.08 -0.16 -0.04 2.34 2.24 1brwA1 GLU 291 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1brwA1 ALA 292 H 0.00 0.40 -0.24 -0.55 8.40 8.02 1brwA1 ALA 292 HA 0.01 0.11 0.34 -0.75 4.34 4.04 1brwA1 ALA 292 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 1brwA1 ARG 293 H -0.03 0.40 -0.28 -0.55 8.46 8.00 1brwA1 ARG 293 HA -0.02 0.05 0.44 -0.75 4.34 4.06 1brwA1 ARG 293 HB2 -0.04 0.05 0.11 -0.04 1.90 1.98 1brwA1 ARG 293 HB3 -0.03 0.07 0.10 -0.04 1.80 1.90 1brwA1 ARG 293 HG2 -0.02 -0.02 -0.17 -0.04 1.67 1.43 1brwA1 ARG 293 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.64 1brwA1 ARG 293 HD2 -0.03 0.01 -0.08 -0.04 3.22 3.08 1brwA1 ARG 293 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.09 1brwA1 ARG 294 H -0.01 0.40 -0.20 -0.55 8.46 8.09 1brwA1 ARG 294 HA -0.01 -0.00 0.42 -0.75 4.34 4.00 1brwA1 ARG 294 HB2 -0.01 0.00 0.13 -0.04 1.90 1.98 1brwA1 ARG 294 HB3 -0.01 0.16 0.18 -0.04 1.80 2.09 1brwA1 ARG 294 HG2 -0.00 0.03 -0.16 -0.04 1.67 1.50 1brwA1 ARG 294 HG3 -0.00 -0.04 0.04 -0.04 1.67 1.62 1brwA1 ARG 294 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.16 1brwA1 ARG 294 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 1brwA1 LEU 295 H -0.00 0.43 -0.27 -0.55 8.37 7.98 1brwA1 LEU 295 HA 0.00 0.02 0.40 -0.75 4.35 4.02 1brwA1 LEU 295 HB2 0.00 0.16 0.16 -0.04 1.64 1.92 1brwA1 LEU 295 HB3 0.00 0.03 0.01 -0.04 1.64 1.64 1brwA1 LEU 295 HG 0.00 0.13 0.05 -0.04 1.64 1.78 1brwA1 LEU 295 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 1brwA1 LEU 295 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1brwA1 LEU 296 H -0.00 0.43 -0.12 -0.55 8.37 8.14 1brwA1 LEU 296 HA 0.00 0.08 0.35 -0.75 4.35 4.03 1brwA1 LEU 296 HB2 -0.00 0.07 0.14 -0.04 1.64 1.81 1brwA1 LEU 296 HB3 -0.00 -0.06 -0.03 -0.04 1.64 1.50 1brwA1 LEU 296 HG 0.00 0.26 0.06 -0.04 1.64 1.92 1brwA1 LEU 296 HD13 0.00 -0.02 -0.23 -0.04 0.93 0.64 1brwA1 LEU 296 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.70 1brwA1 GLU 297 H -0.00 0.63 -0.16 -0.55 8.60 8.52 1brwA1 GLU 297 HA -0.00 0.00 0.40 -0.75 4.29 3.93 1brwA1 GLU 297 HB2 -0.00 0.11 0.11 -0.04 2.09 2.27 1brwA1 GLU 297 HB3 -0.00 -0.05 0.03 -0.04 1.99 1.93 1brwA1 GLU 297 HG2 -0.01 -0.07 0.01 -0.04 2.34 2.22 1brwA1 GLU 297 HG3 -0.01 0.31 0.09 -0.04 2.34 2.69 1brwA1 GLU 298 H -0.00 0.52 -0.25 -0.55 8.60 8.32 1brwA1 GLU 298 HA 0.00 0.01 0.54 -0.75 4.29 4.09 1brwA1 GLU 298 HB2 0.00 0.24 0.22 -0.04 2.09 2.51 1brwA1 GLU 298 HB3 0.00 0.04 0.02 -0.04 1.99 2.01 1brwA1 GLU 298 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 1brwA1 GLU 298 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 1brwA1 ALA 299 H 0.00 0.62 -0.10 -0.55 8.40 8.37 1brwA1 ALA 299 HA 0.01 -0.02 0.43 -0.75 4.34 4.01 1brwA1 ALA 299 HB3 0.01 0.05 0.05 -0.04 1.41 1.48 1brwA1 ILE 300 H 0.00 0.38 -0.32 -0.55 8.25 7.76 1brwA1 ILE 300 HA 0.00 0.03 0.58 -0.75 4.18 4.03 1brwA1 ILE 300 HB -0.00 0.08 0.16 -0.04 1.89 2.09 1brwA1 ILE 300 HG12 -0.01 0.01 0.02 -0.04 1.49 1.47 1brwA1 ILE 300 HG13 -0.01 0.07 0.02 -0.04 1.21 1.25 1brwA1 ILE 300 HG23 -0.00 0.03 -0.22 -0.04 0.93 0.70 1brwA1 ILE 300 HD13 -0.01 -0.04 -0.08 -0.04 0.88 0.71 1brwA1 ARG 301 H 0.00 0.45 -0.02 -0.55 8.46 8.33 1brwA1 ARG 301 HA 0.01 0.07 0.37 -0.75 4.34 4.03 1brwA1 ARG 301 HB2 0.00 0.01 0.16 -0.04 1.90 2.04 1brwA1 ARG 301 HB3 0.00 0.03 0.20 -0.04 1.80 2.00 1brwA1 ARG 301 HG2 0.00 -0.00 -0.11 -0.04 1.67 1.52 1brwA1 ARG 301 HG3 0.01 -0.01 0.07 -0.04 1.67 1.70 1brwA1 ARG 301 HD2 0.00 -0.05 0.00 -0.04 3.22 3.14 1brwA1 ARG 301 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 1brwA1 SER 302 H 0.01 0.50 -0.18 -0.55 8.46 8.24 1brwA1 SER 302 HA 0.01 0.05 0.49 -0.75 4.49 4.28 1brwA1 SER 302 HB2 0.01 -0.04 0.05 -0.04 3.95 3.93 1brwA1 SER 302 HB3 0.01 0.07 0.12 -0.04 3.93 4.08 1brwA1 GLY 303 H 0.01 0.25 -0.14 -0.55 8.43 8.01 1brwA1 GLY 303 HA2 0.02 0.08 0.31 -0.51 4.01 3.92 1brwA1 GLY 303 HA3 0.02 0.20 0.86 -0.51 4.01 4.59 1brwA1 ALA 304 H 0.02 0.16 0.14 -0.55 8.40 8.17 1brwA1 ALA 304 HA 0.03 0.07 0.50 -0.75 4.34 4.18 1brwA1 ALA 304 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 1brwA1 ALA 305 H 0.02 0.51 0.01 -0.55 8.40 8.40 1brwA1 ALA 305 HA 0.03 0.15 0.43 -0.75 4.34 4.19 1brwA1 ALA 305 HB3 0.00 0.02 -0.05 -0.04 1.41 1.35 1brwA1 ILE 306 H 0.04 0.21 -0.18 -0.55 8.25 7.76 1brwA1 ILE 306 HA 0.11 0.06 0.44 -0.75 4.18 4.03 1brwA1 ILE 306 HB 0.03 0.10 -0.07 -0.04 1.89 1.92 1brwA1 ILE 306 HG12 0.06 0.04 -0.05 -0.04 1.49 1.50 1brwA1 ILE 306 HG13 0.13 -0.06 -0.02 -0.04 1.21 1.22 1brwA1 ILE 306 HG23 0.05 0.03 -0.04 -0.04 0.93 0.92 1brwA1 ILE 306 HD13 0.06 -0.01 0.00 -0.04 0.88 0.90 1brwA1 ALA 307 H 0.07 0.31 -0.38 -0.55 8.40 7.85 1brwA1 ALA 307 HA 0.08 -0.00 0.45 -0.75 4.34 4.11 1brwA1 ALA 307 HB3 0.05 0.06 0.12 -0.04 1.41 1.60 1brwA1 ALA 308 H 0.09 0.51 -0.14 -0.55 8.40 8.32 1brwA1 ALA 308 HA 0.09 0.04 0.44 -0.75 4.34 4.16 1brwA1 ALA 308 HB3 0.07 0.06 0.09 -0.04 1.41 1.59 1brwA1 PHE 309 H 0.26 0.25 -0.57 -0.55 8.34 7.72 1brwA1 PHE 309 HA 0.19 0.05 0.48 -0.75 4.62 4.58 1brwA1 PHE 309 HB2 0.06 0.10 0.09 -0.04 3.15 3.35 1brwA1 PHE 309 HB3 0.07 0.16 0.14 -0.04 3.06 3.39 1brwA1 PHE 309 HD2 0.10 0.02 -0.01 -0.04 7.28 7.35 1brwA1 PHE 309 HE2 0.11 -0.01 -0.04 -0.04 7.38 7.39 1brwA1 PHE 309 HZ 0.04 -0.05 -0.06 -0.04 7.32 7.22 1brwA1 LYS 310 H 0.16 0.45 -0.06 -0.55 8.42 8.41 1brwA1 LYS 310 HA -0.09 -0.02 0.40 -0.75 4.32 3.85 1brwA1 LYS 310 HB2 0.05 0.15 0.15 -0.04 1.87 2.19 1brwA1 LYS 310 HB3 0.02 -0.09 0.05 -0.04 1.79 1.73 1brwA1 LYS 310 HG2 0.08 -0.05 0.09 -0.04 1.46 1.54 1brwA1 LYS 310 HG3 0.13 0.33 0.17 -0.04 1.46 2.06 1brwA1 LYS 310 HD2 0.06 0.02 0.01 -0.04 1.69 1.74 1brwA1 LYS 310 HD3 0.04 -0.06 -0.01 -0.04 1.68 1.62 1brwA1 LYS 310 HE2 0.08 -0.09 -0.03 -0.04 2.99 2.90 1brwA1 LYS 310 HE3 0.09 0.07 -0.09 -0.04 2.99 3.01 1brwA1 THR 311 H 0.07 0.47 -0.20 -0.55 8.28 8.07 1brwA1 THR 311 HA 0.02 -0.02 0.39 -0.75 4.39 4.03 1brwA1 THR 311 HB 0.09 0.12 0.10 -0.04 4.32 4.58 1brwA1 THR 311 HG23 0.05 0.01 -0.12 -0.04 1.22 1.12 1brwA1 PHE 312 H 0.20 0.40 -0.37 -0.55 8.34 8.02 1brwA1 PHE 312 HA 0.04 0.04 0.37 -0.75 4.62 4.32 1brwA1 PHE 312 HB2 0.07 0.06 0.09 -0.04 3.15 3.33 1brwA1 PHE 312 HB3 -0.02 0.16 0.24 -0.04 3.06 3.40 1brwA1 PHE 312 HD2 -0.01 0.06 -0.06 -0.04 7.28 7.22 1brwA1 PHE 312 HE2 0.13 -0.14 -0.06 -0.04 7.38 7.26 1brwA1 PHE 312 HZ 0.17 -0.04 -0.06 -0.04 7.32 7.35 1brwA1 LEU 313 H -0.14 0.55 -0.17 -0.55 8.37 8.07 1brwA1 LEU 313 HA -0.23 0.00 0.32 -0.75 4.35 3.69 1brwA1 LEU 313 HB2 -0.18 0.09 0.12 -0.04 1.64 1.63 1brwA1 LEU 313 HB3 -0.12 -0.12 -0.23 -0.04 1.64 1.12 1brwA1 LEU 313 HG -0.80 0.29 -0.05 -0.04 1.64 1.04 1brwA1 LEU 313 HD13 -0.33 -0.03 -0.15 -0.04 0.93 0.39 1brwA1 LEU 313 HD23 -0.43 -0.02 -0.08 -0.04 0.89 0.32 1brwA1 ALA 314 H -0.08 0.61 0.02 -0.55 8.40 8.41 1brwA1 ALA 314 HA -0.07 0.26 0.42 -0.75 4.34 4.21 1brwA1 ALA 314 HB3 -0.03 -0.02 0.12 -0.04 1.41 1.43 1brwA1 ALA 315 H -0.08 0.52 -0.32 -0.55 8.40 7.98 1brwA1 ALA 315 HA -0.06 -0.02 0.37 -0.75 4.34 3.87 1brwA1 ALA 315 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 1brwA1 GLN 316 H -0.30 0.41 -0.32 -0.55 8.47 7.71 1brwA1 GLN 316 HA -0.27 0.19 1.01 -0.75 4.36 4.54 1brwA1 GLN 316 HB2 -1.11 0.07 0.15 -0.04 2.15 1.22 1brwA1 GLN 316 HB3 -0.98 0.00 0.31 -0.04 2.02 1.32 1brwA1 GLN 316 HG2 -0.20 -0.03 0.04 -0.04 2.40 2.17 1brwA1 GLN 316 HG3 -0.19 0.02 -0.18 -0.04 2.39 2.00 1brwA1 GLN 316 HE21 0.11 0.16 0.09 -0.04 6.97 7.29 1brwA1 GLN 316 HE22 -0.23 0.31 0.20 -0.04 7.69 7.93 1brwA1 GLY 317 H -0.16 0.49 -0.17 -0.55 8.43 8.04 1brwA1 GLY 317 HA2 -0.05 -0.03 0.31 -0.51 4.01 3.73 1brwA1 GLY 317 HA3 0.05 0.20 0.78 -0.51 4.01 4.53 1brwA1 GLY 318 H -0.15 0.35 -0.13 -0.55 8.43 7.96 1brwA1 GLY 318 HA2 0.07 0.21 0.21 -0.51 4.01 4.00 1brwA1 GLY 318 HA3 0.10 -0.04 0.06 -0.51 4.01 3.61 1brwA1 ASP 319 H 0.02 0.40 0.07 -0.55 8.40 8.34 1brwA1 ASP 319 HA -0.01 0.08 0.57 -0.75 4.63 4.51 1brwA1 ASP 319 HB2 0.01 0.13 0.10 -0.04 2.71 2.90 1brwA1 ASP 319 HB3 0.01 -0.01 0.23 -0.04 2.70 2.89 1brwA1 ALA 320 H -0.02 0.37 0.10 -0.55 8.40 8.30 1brwA1 ALA 320 HA -0.05 0.06 0.23 -0.75 4.34 3.82 1brwA1 ALA 320 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 1brwA1 SER 321 H 0.00 0.12 -0.43 -0.55 8.46 7.60 1brwA1 SER 321 HA 0.02 0.08 0.46 -0.75 4.49 4.29 1brwA1 SER 321 HB2 0.01 0.00 0.10 -0.04 3.95 4.02 1brwA1 SER 321 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 1brwA1 VAL 322 H 0.01 0.42 -0.38 -0.55 8.24 7.74 1brwA1 VAL 322 HA 0.02 0.22 0.38 -0.75 4.13 3.99 1brwA1 VAL 322 HB 0.03 -0.02 -0.01 -0.04 2.12 2.09 1brwA1 VAL 322 HG13 0.01 0.06 -0.01 -0.04 0.97 0.99 1brwA1 VAL 322 HG23 0.04 0.01 -0.20 -0.04 0.95 0.76 1brwA1 VAL 323 H 0.05 0.33 -0.39 -0.55 8.24 7.68 1brwA1 VAL 323 HA 0.12 0.09 0.40 -0.75 4.13 3.98 1brwA1 VAL 323 HB 0.09 0.04 0.08 -0.04 2.12 2.28 1brwA1 VAL 323 HG13 0.14 0.00 -0.11 -0.04 0.97 0.96 1brwA1 VAL 323 HG23 0.20 0.01 -0.02 -0.04 0.95 1.09 1brwA1 ASP 324 H 0.04 0.18 -0.13 -0.55 8.40 7.95 1brwA1 ASP 324 HA 0.03 0.19 0.72 -0.75 4.63 4.81 1brwA1 ASP 324 HB2 0.03 0.02 0.01 -0.04 2.71 2.73 1brwA1 ASP 324 HB3 0.02 -0.00 0.13 -0.04 2.70 2.80 1brwA1 ASP 325 H 0.03 0.15 -0.69 -0.55 8.40 7.34 1brwA1 ASP 325 HA 0.02 0.09 0.63 -0.75 4.63 4.62 1brwA1 ASP 325 HB2 0.01 0.04 -0.12 -0.04 2.71 2.60 1brwA1 ASP 325 HB3 0.02 0.19 0.14 -0.04 2.70 3.01 1brwA1 LEU 326 H 0.02 0.20 -0.10 -0.55 8.37 7.93 1brwA1 LEU 326 HA 0.03 0.28 0.40 -0.75 4.35 4.30 1brwA1 LEU 326 HB2 0.01 -0.04 0.03 -0.04 1.64 1.60 1brwA1 LEU 326 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 1brwA1 LEU 326 HG 0.02 0.02 -0.01 -0.04 1.64 1.63 1brwA1 LEU 326 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1brwA1 LEU 326 HD23 0.03 0.06 0.05 -0.04 0.89 0.99 1brwA1 ASP 327 H 0.01 0.04 -0.46 -0.55 8.40 7.45 1brwA1 ASP 327 HA 0.01 0.09 0.28 -0.75 4.63 4.25 1brwA1 ASP 327 HB2 0.01 0.01 -0.06 -0.04 2.71 2.62 1brwA1 ASP 327 HB3 0.01 0.02 0.04 -0.04 2.70 2.72 1brwA1 LYS 328 H 0.01 0.46 -0.34 -0.55 8.42 8.00 1brwA1 LYS 328 HA 0.01 0.06 0.55 -0.75 4.32 4.18 1brwA1 LYS 328 HB2 0.01 0.11 0.04 -0.04 1.87 1.99 1brwA1 LYS 328 HB3 0.01 -0.05 0.05 -0.04 1.79 1.76 1brwA1 LYS 328 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.39 1brwA1 LYS 328 HG3 0.01 -0.00 -0.03 -0.04 1.46 1.39 1brwA1 LYS 328 HD2 0.01 -0.02 -0.18 -0.04 1.69 1.46 1brwA1 LYS 328 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1brwA1 LYS 328 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 1brwA1 LYS 328 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1brwA1 LEU 329 H 0.01 0.39 -0.27 -0.55 8.37 7.95 1brwA1 LEU 329 HA 0.01 0.14 0.70 -0.75 4.35 4.44 1brwA1 LEU 329 HB2 0.01 0.19 0.15 -0.04 1.64 1.94 1brwA1 LEU 329 HB3 0.00 -0.02 0.04 -0.04 1.64 1.62 1brwA1 LEU 329 HG 0.02 -0.08 -0.02 -0.04 1.64 1.53 1brwA1 LEU 329 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.91 1brwA1 LEU 329 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 1brwA1 PRO 330 HA 0.01 -0.00 0.39 -0.51 4.44 4.32 1brwA1 PRO 330 HB2 0.01 -0.06 -0.07 -0.04 2.28 2.12 1brwA1 PRO 330 HB3 0.01 -0.06 -0.00 -0.04 2.02 1.93 1brwA1 PRO 330 HG2 0.00 0.01 0.11 -0.04 2.03 2.11 1brwA1 PRO 330 HG3 0.00 0.04 0.12 -0.04 2.03 2.15 1brwA1 PRO 330 HD2 0.00 0.04 0.25 -0.04 3.68 3.94 1brwA1 PRO 330 HD3 0.00 0.25 0.34 -0.04 3.65 4.20 1brwA1 LYS 331 H 0.01 0.13 0.18 -0.55 8.42 8.18 1brwA1 LYS 331 HA 0.01 0.18 0.94 -0.75 4.32 4.70 1brwA1 LYS 331 HB2 0.01 0.17 0.00 -0.04 1.87 2.01 1brwA1 LYS 331 HB3 0.01 -0.06 0.01 -0.04 1.79 1.71 1brwA1 LYS 331 HG2 0.03 0.13 -0.12 -0.04 1.46 1.46 1brwA1 LYS 331 HG3 0.03 -0.04 0.05 -0.04 1.46 1.45 1brwA1 LYS 331 HD2 0.01 0.04 -0.03 -0.04 1.69 1.67 1brwA1 LYS 331 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 1brwA1 LYS 331 HE2 0.03 0.03 -0.05 -0.04 2.99 2.97 1brwA1 LYS 331 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 1brwA1 ALA 332 H 0.06 0.19 0.06 -0.55 8.40 8.16 1brwA1 ALA 332 HA 0.06 0.02 0.51 -0.75 4.34 4.17 1brwA1 ALA 332 HB3 0.14 0.03 -0.20 -0.04 1.41 1.34 1brwA1 ALA 333 H 0.04 0.06 0.14 -0.55 8.40 8.09 1brwA1 ALA 333 HA -0.10 0.09 0.39 -0.75 4.34 3.97 1brwA1 ALA 333 HB3 -0.17 -0.02 0.11 -0.04 1.41 1.30 1brwA1 TYR 334 H 0.14 0.72 0.08 -0.55 8.29 8.69 1brwA1 TYR 334 HA 0.00 0.22 1.04 -0.75 4.56 5.07 1brwA1 TYR 334 HB2 0.01 -0.06 -0.16 -0.04 3.06 2.81 1brwA1 TYR 334 HB3 -0.01 0.00 -0.14 -0.04 2.98 2.79 1brwA1 TYR 334 HD2 0.01 -0.02 -0.22 -0.04 7.15 6.88 1brwA1 TYR 334 HE2 0.01 0.03 -0.15 -0.04 6.85 6.70 1brwA1 THR 335 H 0.10 0.25 0.19 -0.55 8.28 8.27 1brwA1 THR 335 HA -0.11 0.50 1.07 -0.75 4.39 5.10 1brwA1 THR 335 HB -0.17 -0.02 0.01 -0.04 4.32 4.09 1brwA1 THR 335 HG23 -0.15 0.00 -0.20 -0.04 1.22 0.83 1brwA1 SER 336 H -0.07 0.49 0.39 -0.55 8.46 8.72 1brwA1 SER 336 HA -0.01 0.14 0.75 -0.75 4.49 4.61 1brwA1 SER 336 HB2 -0.01 0.02 0.12 -0.04 3.95 4.04 1brwA1 SER 336 HB3 0.00 0.07 -0.06 -0.04 3.93 3.89 1brwA1 THR 337 H -0.01 0.15 0.19 -0.55 8.28 8.06 1brwA1 THR 337 HA -0.05 0.33 1.33 -0.75 4.39 5.25 1brwA1 THR 337 HB -0.03 -0.03 0.11 -0.04 4.32 4.33 1brwA1 THR 337 HG23 0.02 0.00 -0.13 -0.04 1.22 1.08 1brwA1 VAL 338 H -0.07 0.47 0.30 -0.55 8.24 8.40 1brwA1 VAL 338 HA -0.02 0.14 0.80 -0.75 4.13 4.30 1brwA1 VAL 338 HB -0.05 -0.08 0.14 -0.04 2.12 2.09 1brwA1 VAL 338 HG13 -0.02 0.02 -0.15 -0.04 0.97 0.78 1brwA1 VAL 338 HG23 -0.02 0.00 -0.15 -0.04 0.95 0.75 1brwA1 THR 339 H -0.01 0.18 0.03 -0.55 8.28 7.93 1brwA1 THR 339 HA -0.01 0.19 0.81 -0.75 4.39 4.63 1brwA1 THR 339 HB -0.00 -0.02 -0.22 -0.04 4.32 4.04 1brwA1 THR 339 HG23 -0.00 -0.01 -0.32 -0.04 1.22 0.85 1brwA1 ALA 340 H -0.01 0.59 0.11 -0.55 8.40 8.55 1brwA1 ALA 340 HA -0.01 0.04 0.48 -0.75 4.34 4.09 1brwA1 ALA 340 HB3 -0.01 0.04 -0.04 -0.04 1.41 1.36 1brwA1 ALA 341 H -0.00 0.14 0.13 -0.55 8.40 8.12 1brwA1 ALA 341 HA -0.00 0.08 0.38 -0.75 4.34 4.04 1brwA1 ALA 341 HB3 0.00 0.01 0.09 -0.04 1.41 1.46 1brwA1 ALA 342 H -0.01 0.16 -0.08 -0.55 8.40 7.93 1brwA1 ALA 342 HA -0.01 0.10 0.65 -0.75 4.34 4.33 1brwA1 ALA 342 HB3 -0.00 0.02 -0.06 -0.04 1.41 1.33 1brwA1 ASP 343 H -0.02 0.08 0.12 -0.55 8.40 8.04 1brwA1 ASP 343 HA -0.06 0.17 0.38 -0.75 4.63 4.37 1brwA1 ASP 343 HB2 -0.02 -0.02 0.14 -0.04 2.71 2.76 1brwA1 ASP 343 HB3 -0.06 0.10 0.11 -0.04 2.70 2.81 1brwA1 GLY 344 H -0.18 0.51 0.36 -0.55 8.43 8.58 1brwA1 GLY 344 HA2 -0.10 0.06 0.32 -0.51 4.01 3.78 1brwA1 GLY 344 HA3 -0.02 0.12 0.66 -0.51 4.01 4.26 1brwA1 TYR 345 H 0.14 0.56 0.31 -0.55 8.29 8.74 1brwA1 TYR 345 HA 0.01 0.25 0.85 -0.75 4.56 4.92 1brwA1 TYR 345 HB2 0.01 0.07 -0.09 -0.04 3.06 3.00 1brwA1 TYR 345 HB3 0.01 0.03 -0.11 -0.04 2.98 2.87 1brwA1 TYR 345 HD2 0.01 0.15 -0.38 -0.04 7.15 6.89 1brwA1 TYR 345 HE2 0.01 0.07 -0.07 -0.04 6.85 6.82 1brwA1 VAL 346 H 0.09 0.61 0.15 -0.55 8.24 8.54 1brwA1 VAL 346 HA 0.05 0.04 0.50 -0.75 4.13 3.97 1brwA1 VAL 346 HB 0.06 -0.08 0.06 -0.04 2.12 2.12 1brwA1 VAL 346 HG13 0.04 -0.02 -0.26 -0.04 0.97 0.69 1brwA1 VAL 346 HG23 0.04 0.05 -0.08 -0.04 0.95 0.92 1brwA1 ALA 347 H 0.04 0.55 0.49 -0.55 8.40 8.93 1brwA1 ALA 347 HA 0.04 0.12 0.89 -0.75 4.34 4.64 1brwA1 ALA 347 HB3 0.04 0.02 -0.04 -0.04 1.41 1.39 1brwA1 GLU 348 H 0.03 0.23 0.37 -0.55 8.60 8.68 1brwA1 GLU 348 HA 0.02 0.11 0.69 -0.75 4.29 4.36 1brwA1 GLU 348 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 1brwA1 GLU 348 HB3 0.01 0.05 0.10 -0.04 1.99 2.11 1brwA1 GLU 348 HG2 0.01 0.01 0.13 -0.04 2.34 2.46 1brwA1 GLU 348 HG3 0.01 0.02 -0.28 -0.04 2.34 2.05 1brwA1 MET 349 H 0.01 0.14 -0.02 -0.55 8.47 8.06 1brwA1 MET 349 HA 0.01 0.15 0.36 -0.75 4.52 4.29 1brwA1 MET 349 HB2 0.02 0.04 -0.21 -0.04 2.15 1.96 1brwA1 MET 349 HB3 0.02 -0.08 0.06 -0.04 2.03 1.99 1brwA1 MET 349 HG2 0.02 -0.02 0.10 -0.04 2.63 2.69 1brwA1 MET 349 HG3 0.01 0.02 0.02 -0.04 2.56 2.57 1brwA1 MET 349 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.02 1brwA1 ALA 350 H -0.01 0.49 0.17 -0.55 8.40 8.51 1brwA1 ALA 350 HA -0.01 0.11 0.57 -0.75 4.34 4.25 1brwA1 ALA 350 HB3 -0.04 0.01 0.18 -0.04 1.41 1.52 1brwA1 ALA 351 H -0.00 0.40 0.20 -0.55 8.40 8.45 1brwA1 ALA 351 HA 0.00 0.09 0.30 -0.75 4.34 3.98 1brwA1 ALA 351 HB3 0.03 -0.03 -0.21 -0.04 1.41 1.16 1brwA1 ASP 352 H -0.07 0.09 -0.30 -0.55 8.40 7.57 1brwA1 ASP 352 HA -0.25 0.11 0.36 -0.75 4.63 4.09 1brwA1 ASP 352 HB2 -0.59 -0.00 0.01 -0.04 2.71 2.09 1brwA1 ASP 352 HB3 -0.42 0.28 0.07 -0.04 2.70 2.59 1brwA1 ASP 353 H -0.11 0.13 -0.32 -0.55 8.40 7.55 1brwA1 ASP 353 HA -0.19 0.06 0.38 -0.75 4.63 4.12 1brwA1 ASP 353 HB2 -0.07 0.08 0.09 -0.04 2.71 2.77 1brwA1 ASP 353 HB3 -0.09 0.19 -0.05 -0.04 2.70 2.71 1brwA1 ILE 354 H -0.06 0.50 -0.10 -0.55 8.25 8.04 1brwA1 ILE 354 HA -0.06 0.01 0.30 -0.75 4.18 3.68 1brwA1 ILE 354 HB -0.01 0.08 0.08 -0.04 1.89 1.99 1brwA1 ILE 354 HG12 -0.02 0.22 -0.08 -0.04 1.49 1.56 1brwA1 ILE 354 HG13 -0.00 0.02 -0.10 -0.04 1.21 1.09 1brwA1 ILE 354 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1brwA1 ILE 354 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.74 1brwA1 GLY 355 H -0.03 0.64 -0.22 -0.55 8.43 8.27 1brwA1 GLY 355 HA2 0.01 -0.07 0.33 -0.51 4.01 3.76 1brwA1 GLY 355 HA3 0.08 0.21 0.36 -0.51 4.01 4.15 1brwA1 THR 356 H -0.18 0.51 -0.21 -0.55 8.28 7.85 1brwA1 THR 356 HA -0.27 0.04 0.41 -0.75 4.39 3.82 1brwA1 THR 356 HB -0.49 0.10 0.12 -0.04 4.32 4.01 1brwA1 THR 356 HG23 -1.04 -0.02 -0.10 -0.04 1.22 0.02 1brwA1 ALA 357 H -0.27 0.59 -0.19 -0.55 8.40 7.98 1brwA1 ALA 357 HA -0.27 0.00 0.34 -0.75 4.34 3.67 1brwA1 ALA 357 HB3 -0.07 0.02 0.02 -0.04 1.41 1.33 1brwA1 ALA 358 H -0.07 0.57 -0.25 -0.55 8.40 8.10 1brwA1 ALA 358 HA 0.04 -0.00 0.33 -0.75 4.34 3.94 1brwA1 ALA 358 HB3 0.01 0.04 -0.00 -0.04 1.41 1.42 1brwA1 MET 359 H -0.07 0.44 -0.35 -0.55 8.47 7.94 1brwA1 MET 359 HA 0.05 -0.09 0.19 -0.75 4.52 3.91 1brwA1 MET 359 HB2 -0.03 0.20 0.05 -0.04 2.15 2.33 1brwA1 MET 359 HB3 -0.12 0.12 0.05 -0.04 2.03 2.03 1brwA1 MET 359 HG2 0.07 -0.16 -0.37 -0.04 2.63 2.13 1brwA1 MET 359 HG3 0.03 0.34 -0.15 -0.04 2.56 2.74 1brwA1 MET 359 HE3 0.07 -0.00 -0.15 -0.04 2.10 1.97 1brwA1 TRP 360 H 0.05 0.54 -0.24 -0.55 7.97 7.77 1brwA1 TRP 360 HA 0.01 0.04 0.38 -0.75 4.62 4.30 1brwA1 TRP 360 HB2 0.01 0.13 0.06 -0.04 3.23 3.39 1brwA1 TRP 360 HB3 0.01 -0.10 -0.07 -0.04 3.23 3.03 1brwA1 TRP 360 HD1 0.01 -0.02 -0.14 -0.04 7.22 7.03 1brwA1 TRP 360 HE1 0.01 -0.03 -0.06 -0.04 10.20 10.08 1brwA1 TRP 360 HE3 0.00 -0.03 -0.24 -0.04 7.59 7.29 1brwA1 TRP 360 HZ2 -0.00 -0.01 -0.05 -0.04 7.44 7.34 1brwA1 TRP 360 HZ3 -0.00 0.11 0.04 -0.04 7.13 7.23 1brwA1 TRP 360 HH2 -0.00 -0.02 -0.04 -0.04 7.19 7.09 1brwA1 LEU 361 H 0.17 0.34 -0.40 -0.55 8.37 7.94 1brwA1 LEU 361 HA 0.12 -0.01 0.48 -0.75 4.35 4.18 1brwA1 LEU 361 HB2 0.11 0.12 0.14 -0.04 1.64 1.97 1brwA1 LEU 361 HB3 0.09 0.06 0.07 -0.04 1.64 1.81 1brwA1 LEU 361 HG 0.09 -0.04 0.16 -0.04 1.64 1.81 1brwA1 LEU 361 HD13 0.08 -0.03 0.01 -0.04 0.93 0.95 1brwA1 LEU 361 HD23 0.08 -0.04 0.04 -0.04 0.89 0.94 1brwA1 GLY 362 H 0.12 0.33 -0.44 -0.55 8.43 7.89 1brwA1 GLY 362 HA2 0.08 0.12 0.34 -0.51 4.01 4.03 1brwA1 GLY 362 HA3 0.07 0.12 0.93 -0.51 4.01 4.61 1brwA1 ALA 363 H 0.07 0.42 0.03 -0.55 8.40 8.37 1brwA1 ALA 363 HA 0.04 0.15 0.54 -0.75 4.34 4.31 1brwA1 ALA 363 HB3 0.04 -0.00 -0.07 -0.04 1.41 1.33 1brwA1 GLY 364 H 0.06 0.30 -0.38 -0.55 8.43 7.87 1brwA1 GLY 364 HA2 0.03 0.07 0.48 -0.51 4.01 4.08 1brwA1 GLY 364 HA3 0.03 0.07 0.13 -0.51 4.01 3.73 1brwA1 ARG 365 H 0.04 0.17 -0.00 -0.55 8.46 8.11 1brwA1 ARG 365 HA 0.06 0.21 0.96 -0.75 4.34 4.82 1brwA1 ARG 365 HB2 0.04 0.05 0.00 -0.04 1.90 1.96 1brwA1 ARG 365 HB3 0.04 0.11 -0.27 -0.04 1.80 1.64 1brwA1 ARG 365 HG2 0.03 -0.12 -0.12 -0.04 1.67 1.42 1brwA1 ARG 365 HG3 0.04 -0.12 -0.16 -0.04 1.67 1.40 1brwA1 ARG 365 HD2 0.03 0.02 -0.03 -0.04 3.22 3.21 1brwA1 ARG 365 HD3 0.04 0.12 -0.02 -0.04 3.22 3.31 1brwA1 ALA 366 H 0.07 0.16 0.15 -0.55 8.40 8.23 1brwA1 ALA 366 HA 0.07 0.07 0.55 -0.75 4.34 4.28 1brwA1 ALA 366 HB3 0.08 0.01 0.07 -0.04 1.41 1.53 1brwA1 LYS 367 H 0.05 0.08 0.06 -0.55 8.42 8.06 1brwA1 LYS 367 HA 0.04 0.27 0.81 -0.75 4.32 4.69 1brwA1 LYS 367 HB2 0.03 -0.01 0.12 -0.04 1.87 1.97 1brwA1 LYS 367 HB3 0.03 0.09 -0.07 -0.04 1.79 1.80 1brwA1 LYS 367 HG2 0.03 -0.03 0.02 -0.04 1.46 1.45 1brwA1 LYS 367 HG3 0.03 -0.17 -0.16 -0.04 1.46 1.12 1brwA1 LYS 367 HD2 0.02 0.02 -0.02 -0.04 1.69 1.68 1brwA1 LYS 367 HD3 0.02 0.05 -0.03 -0.04 1.68 1.68 1brwA1 LYS 367 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1brwA1 LYS 367 HE3 0.02 -0.04 -0.08 -0.04 2.99 2.85 1brwA1 LYS 368 H 0.05 0.18 0.10 -0.55 8.42 8.20 1brwA1 LYS 368 HA 0.05 0.15 0.34 -0.75 4.32 4.10 1brwA1 GLU 369 H 0.03 0.01 -0.24 -0.55 8.60 7.85 1brwA1 GLU 369 HA 0.02 0.11 0.24 -0.75 4.29 3.91 1brwA1 GLU 369 HB2 0.02 -0.04 -0.02 -0.04 2.09 2.01 1brwA1 GLU 369 HB3 0.02 0.03 0.07 -0.04 1.99 2.06 1brwA1 GLU 369 HG2 0.02 0.05 -0.02 -0.04 2.34 2.35 1brwA1 GLU 369 HG3 0.03 -0.09 0.01 -0.04 2.34 2.25 1brwA1 ASP 370 H 0.03 0.27 -0.37 -0.55 8.40 7.77 1brwA1 ASP 370 HA 0.02 0.04 0.52 -0.75 4.63 4.45 1brwA1 ASP 370 HB2 0.04 0.03 0.07 -0.04 2.71 2.81 1brwA1 ASP 370 HB3 0.04 0.14 0.02 -0.04 2.70 2.85 1brwA1 VAL 371 H 0.02 0.06 0.18 -0.55 8.24 7.96 1brwA1 VAL 371 HA 0.02 0.11 0.58 -0.75 4.13 4.09 1brwA1 VAL 371 HB 0.02 -0.05 0.10 -0.04 2.12 2.15 1brwA1 VAL 371 HG13 0.02 0.01 -0.07 -0.04 0.97 0.89 1brwA1 VAL 371 HG23 0.01 0.01 0.03 -0.04 0.95 0.97 1brwA1 ILE 372 H 0.02 0.12 0.14 -0.55 8.25 7.99 1brwA1 ILE 372 HA 0.03 0.28 0.75 -0.75 4.18 4.49 1brwA1 ILE 372 HB 0.02 -0.05 -0.02 -0.04 1.89 1.80 1brwA1 ILE 372 HG12 0.02 0.04 -0.13 -0.04 1.49 1.37 1brwA1 ILE 372 HG13 0.02 -0.07 -0.17 -0.04 1.21 0.95 1brwA1 ILE 372 HG23 0.02 -0.01 -0.34 -0.04 0.93 0.56 1brwA1 ILE 372 HD13 0.03 0.02 -0.57 -0.04 0.88 0.32 1brwA1 ASP 373 H 0.04 0.85 0.24 -0.55 8.40 8.98 1brwA1 ASP 373 HA 0.03 0.10 0.76 -0.75 4.63 4.76 1brwA1 ASP 373 HB2 0.04 0.06 0.14 -0.04 2.71 2.90 1brwA1 ASP 373 HB3 0.05 0.03 0.18 -0.04 2.70 2.92 1brwA1 LEU 374 H 0.02 0.29 0.01 -0.55 8.37 8.14 1brwA1 LEU 374 HA 0.01 0.05 0.27 -0.75 4.35 3.93 1brwA1 LEU 374 HB2 0.01 0.05 0.07 -0.04 1.64 1.72 1brwA1 LEU 374 HB3 0.00 -0.04 0.12 -0.04 1.64 1.68 1brwA1 LEU 374 HG 0.01 0.04 -0.04 -0.04 1.64 1.61 1brwA1 LEU 374 HD13 0.00 0.03 -0.10 -0.04 0.93 0.81 1brwA1 LEU 374 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.75 1brwA1 ALA 375 H 0.02 0.03 -0.48 -0.55 8.40 7.43 1brwA1 ALA 375 HA 0.01 0.21 0.67 -0.75 4.34 4.47 1brwA1 ALA 375 HB3 0.03 -0.04 -0.40 -0.04 1.41 0.96 1brwA1 VAL 376 H 0.04 0.18 -0.13 -0.55 8.24 7.79 1brwA1 VAL 376 HA 0.09 0.13 0.57 -0.75 4.13 4.17 1brwA1 VAL 376 HB 0.09 0.11 0.19 -0.04 2.12 2.47 1brwA1 VAL 376 HG13 0.08 -0.04 -0.03 -0.04 0.97 0.93 1brwA1 VAL 376 HG23 0.06 0.08 -0.22 -0.04 0.95 0.83 1brwA1 GLY 377 H 0.12 0.57 0.42 -0.55 8.43 8.99 1brwA1 GLY 377 HA2 0.06 -0.01 0.43 -0.51 4.01 3.98 1brwA1 GLY 377 HA3 0.05 0.14 0.73 -0.51 4.01 4.42 1brwA1 ILE 378 H 0.06 0.57 0.37 -0.55 8.25 8.70 1brwA1 ILE 378 HA 0.14 0.30 1.15 -0.75 4.18 5.01 1brwA1 ILE 378 HB 0.04 -0.04 0.08 -0.04 1.89 1.93 1brwA1 ILE 378 HG12 0.04 0.02 -0.15 -0.04 1.49 1.36 1brwA1 ILE 378 HG13 0.06 -0.11 -0.62 -0.04 1.21 0.49 1brwA1 ILE 378 HG23 0.02 0.01 -0.26 -0.04 0.93 0.66 1brwA1 ILE 378 HD13 0.01 -0.00 -0.17 -0.04 0.88 0.68 1brwA1 VAL 379 H 0.16 0.62 0.28 -0.55 8.24 8.76 1brwA1 VAL 379 HA 0.13 0.19 0.88 -0.75 4.13 4.58 1brwA1 VAL 379 HB 0.30 -0.04 0.13 -0.04 2.12 2.46 1brwA1 VAL 379 HG13 0.16 0.03 -0.17 -0.04 0.97 0.95 1brwA1 VAL 379 HG23 0.12 -0.01 -0.16 -0.04 0.95 0.86 1brwA1 LEU 380 H 0.17 0.72 0.24 -0.55 8.37 8.96 1brwA1 LEU 380 HA -0.01 0.05 0.77 -0.75 4.35 4.41 1brwA1 LEU 380 HB2 0.27 -0.02 0.15 -0.04 1.64 2.00 1brwA1 LEU 380 HB3 0.13 0.08 0.22 -0.04 1.64 2.03 1brwA1 LEU 380 HG 0.08 0.13 0.06 -0.04 1.64 1.87 1brwA1 LEU 380 HD13 0.05 0.02 0.03 -0.04 0.93 0.99 1brwA1 LEU 380 HD23 0.02 -0.03 -0.04 -0.04 0.89 0.80 1brwA1 HIS 381 H 0.04 0.51 0.20 -0.55 8.41 8.61 1brwA1 HIS 381 HA -0.22 0.18 0.86 -0.75 4.63 4.70 1brwA1 HIS 381 HB2 -0.02 0.09 -0.19 -0.04 3.26 3.09 1brwA1 HIS 381 HB3 -0.08 -0.01 0.02 -0.04 3.20 3.09 1brwA1 HIS 381 HD2 -0.03 -0.03 -0.22 -0.04 6.97 6.65 1brwA1 HIS 381 HE1 0.02 -0.01 -0.13 -0.04 7.75 7.58 1brwA1 LYS 382 H 0.13 0.22 0.23 -0.55 8.42 8.45 1brwA1 LYS 382 HA 0.14 0.14 0.73 -0.75 4.32 4.59 1brwA1 LYS 382 HB2 0.06 -0.04 0.01 -0.04 1.87 1.86 1brwA1 LYS 382 HB3 0.07 0.01 0.04 -0.04 1.79 1.87 1brwA1 LYS 382 HG2 0.07 -0.01 -0.45 -0.04 1.46 1.02 1brwA1 LYS 382 HG3 0.04 -0.03 -0.11 -0.04 1.46 1.32 1brwA1 LYS 382 HD2 0.04 0.01 -0.04 -0.04 1.69 1.65 1brwA1 LYS 382 HD3 0.06 0.05 0.15 -0.04 1.68 1.90 1brwA1 LYS 382 HE2 0.03 0.04 -0.02 -0.04 2.99 3.00 1brwA1 LYS 382 HE3 0.02 -0.07 -0.01 -0.04 2.99 2.89 1brwA1 LYS 383 H 0.11 0.19 0.15 -0.55 8.42 8.31 1brwA1 LYS 383 HA 0.06 0.20 0.80 -0.75 4.32 4.63 1brwA1 LYS 383 HB2 0.05 0.03 -0.06 -0.04 1.87 1.85 1brwA1 LYS 383 HB3 0.02 -0.02 0.08 -0.04 1.79 1.83 1brwA1 LYS 383 HG2 0.18 -0.07 -0.31 -0.04 1.46 1.22 1brwA1 LYS 383 HG3 -0.08 -0.06 -0.09 -0.04 1.46 1.18 1brwA1 LYS 383 HD2 0.11 0.19 -0.23 -0.04 1.69 1.71 1brwA1 LYS 383 HD3 -0.11 0.06 -0.17 -0.04 1.68 1.41 1brwA1 LYS 383 HE2 -0.01 -0.16 0.04 -0.04 2.99 2.82 1brwA1 LYS 383 HE3 -0.01 0.04 0.02 -0.04 2.99 2.99 1brwA1 ILE 384 H 0.03 0.12 0.03 -0.55 8.25 7.88 1brwA1 ILE 384 HA 0.05 0.01 0.14 -0.75 4.18 3.62 1brwA1 ILE 384 HB 0.03 -0.04 0.08 -0.04 1.89 1.91 1brwA1 ILE 384 HG12 0.03 -0.01 -0.43 -0.04 1.49 1.04 1brwA1 ILE 384 HG13 0.03 -0.06 -0.09 -0.04 1.21 1.06 1brwA1 ILE 384 HG23 0.03 0.03 -0.23 -0.04 0.93 0.72 1brwA1 ILE 384 HD13 0.02 -0.00 -0.10 -0.04 0.88 0.76 1brwA1 GLY 385 H 0.08 0.49 0.25 -0.55 8.43 8.69 1brwA1 GLY 385 HA2 0.07 0.02 0.35 -0.51 4.01 3.95 1brwA1 GLY 385 HA3 0.06 0.14 0.80 -0.51 4.01 4.50 1brwA1 ASP 386 H 0.08 0.47 -0.03 -0.55 8.40 8.38 1brwA1 ASP 386 HA 0.10 0.05 0.55 -0.75 4.63 4.57 1brwA1 ASP 386 HB2 0.07 -0.01 0.17 -0.04 2.71 2.90 1brwA1 ASP 386 HB3 0.06 0.12 0.07 -0.04 2.70 2.90 1brwA1 ARG 387 H 0.05 0.09 0.26 -0.55 8.46 8.30 1brwA1 ARG 387 HA -0.35 0.24 0.78 -0.75 4.34 4.26 1brwA1 ARG 387 HB2 -0.05 -0.01 0.18 -0.04 1.90 1.98 1brwA1 ARG 387 HB3 -0.07 -0.06 0.13 -0.04 1.80 1.76 1brwA1 ARG 387 HG2 -0.27 0.01 -0.02 -0.04 1.67 1.35 1brwA1 ARG 387 HG3 -0.84 0.10 0.12 -0.04 1.67 1.01 1brwA1 ARG 387 HD2 -0.04 -0.02 0.03 -0.04 3.22 3.15 1brwA1 ARG 387 HD3 -0.08 -0.04 -0.02 -0.04 3.22 3.04 1brwA1 VAL 388 H -0.23 0.70 0.34 -0.55 8.24 8.50 1brwA1 VAL 388 HA -0.05 0.17 0.87 -0.75 4.13 4.36 1brwA1 VAL 388 HB -0.03 0.02 -0.07 -0.04 2.12 2.01 1brwA1 VAL 388 HG13 -0.01 0.02 -0.29 -0.04 0.97 0.65 1brwA1 VAL 388 HG23 -0.05 -0.00 -0.29 -0.04 0.95 0.56 1brwA1 GLN 389 H -0.04 0.19 0.11 -0.55 8.47 8.19 1brwA1 GLN 389 HA -0.05 0.10 0.81 -0.75 4.36 4.46 1brwA1 GLN 389 HB2 -0.02 -0.01 -0.02 -0.04 2.15 2.06 1brwA1 GLN 389 HB3 -0.02 0.06 0.02 -0.04 2.02 2.03 1brwA1 GLN 389 HG2 -0.04 0.03 -0.07 -0.04 2.40 2.28 1brwA1 GLN 389 HG3 -0.04 -0.03 -0.13 -0.04 2.39 2.15 1brwA1 GLN 389 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.90 1brwA1 GLN 389 HE22 -0.02 0.00 -0.05 -0.04 7.69 7.58 1brwA1 LYS 390 H -0.02 0.08 0.01 -0.55 8.42 7.93 1brwA1 LYS 390 HA -0.01 0.09 0.01 -0.75 4.32 3.65 1brwA1 LYS 390 HB2 -0.01 -0.22 0.13 -0.04 1.87 1.73 1brwA1 LYS 390 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.84 1brwA1 LYS 390 HG2 -0.01 -0.03 -0.25 -0.04 1.46 1.13 1brwA1 LYS 390 HG3 -0.01 0.56 -0.00 -0.04 1.46 1.97 1brwA1 LYS 390 HD2 -0.00 -0.08 0.13 -0.04 1.69 1.69 1brwA1 LYS 390 HD3 -0.01 -0.08 0.03 -0.04 1.68 1.58 1brwA1 LYS 390 HE2 -0.00 -0.05 0.00 -0.04 2.99 2.90 1brwA1 LYS 390 HE3 -0.00 0.18 0.11 -0.04 2.99 3.23 1brwA1 GLY 391 H -0.01 0.65 0.19 -0.55 8.43 8.72 1brwA1 GLY 391 HA2 -0.00 -0.01 0.28 -0.51 4.01 3.77 1brwA1 GLY 391 HA3 -0.00 0.13 0.63 -0.51 4.01 4.26 1brwA1 GLU 392 H -0.01 0.49 -0.11 -0.55 8.60 8.43 1brwA1 GLU 392 HA 0.00 0.09 0.61 -0.75 4.29 4.24 1brwA1 GLU 392 HB2 -0.01 -0.02 0.02 -0.04 2.09 2.04 1brwA1 GLU 392 HB3 -0.01 -0.00 0.12 -0.04 1.99 2.06 1brwA1 GLU 392 HG2 0.02 0.19 -0.15 -0.04 2.34 2.36 1brwA1 GLU 392 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 1brwA1 ALA 393 H 0.03 0.14 0.14 -0.55 8.40 8.16 1brwA1 ALA 393 HA -0.00 0.07 0.43 -0.75 4.34 4.09 1brwA1 ALA 393 HB3 0.10 0.01 0.03 -0.04 1.41 1.51 1brwA1 LEU 394 H -0.06 0.74 0.46 -0.55 8.37 8.96 1brwA1 LEU 394 HA -0.00 0.17 0.88 -0.75 4.35 4.63 1brwA1 LEU 394 HB2 -0.04 0.06 -0.02 -0.04 1.64 1.60 1brwA1 LEU 394 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.59 1brwA1 LEU 394 HG -0.01 0.04 -0.16 -0.04 1.64 1.47 1brwA1 LEU 394 HD13 -0.00 -0.02 -0.14 -0.04 0.93 0.73 1brwA1 LEU 394 HD23 0.01 0.02 -0.24 -0.04 0.89 0.64 1brwA1 ALA 395 H -0.23 0.18 0.26 -0.55 8.40 8.06 1brwA1 ALA 395 HA -0.55 0.19 0.59 -0.75 4.34 3.82 1brwA1 ALA 395 HB3 -0.09 0.03 -0.08 -0.04 1.41 1.23 1brwA1 THR 396 H -0.19 0.72 0.29 -0.55 8.28 8.54 1brwA1 THR 396 HA -0.08 0.23 1.11 -0.75 4.39 4.89 1brwA1 THR 396 HB 0.15 -0.02 0.10 -0.04 4.32 4.51 1brwA1 THR 396 HG23 -0.19 0.02 -0.14 -0.04 1.22 0.86 1brwA1 ILE 397 H -0.07 0.84 0.40 -0.55 8.25 8.87 1brwA1 ILE 397 HA 0.04 0.16 0.89 -0.75 4.18 4.50 1brwA1 ILE 397 HB -0.02 -0.04 0.14 -0.04 1.89 1.93 1brwA1 ILE 397 HG12 0.02 0.02 -0.13 -0.04 1.49 1.36 1brwA1 ILE 397 HG13 -0.01 -0.02 -0.20 -0.04 1.21 0.93 1brwA1 ILE 397 HG23 0.04 -0.00 -0.21 -0.04 0.93 0.72 1brwA1 ILE 397 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.69 1brwA1 HIS 398 H 0.16 0.72 0.39 -0.55 8.41 9.13 1brwA1 HIS 398 HA 0.06 0.33 1.01 -0.75 4.63 5.27 1brwA1 HIS 398 HB2 0.04 -0.07 0.21 -0.04 3.26 3.40 1brwA1 HIS 398 HB3 0.05 0.03 0.08 -0.04 3.20 3.31 1brwA1 HIS 398 HD2 0.05 -0.01 -0.20 -0.04 6.97 6.76 1brwA1 HIS 398 HE1 0.03 0.01 -0.08 -0.04 7.75 7.67 1brwA1 SER 399 H 0.13 0.87 0.27 -0.55 8.46 9.19 1brwA1 SER 399 HA 0.11 0.19 0.96 -0.75 4.49 5.00 1brwA1 SER 399 HB2 0.07 -0.07 0.13 -0.04 3.95 4.05 1brwA1 SER 399 HB3 0.07 0.01 -0.20 -0.04 3.93 3.77 1brwA1 ASN 400 H 0.10 0.27 0.17 -0.55 8.53 8.53 1brwA1 ASN 400 HA 0.21 0.08 0.89 -0.75 4.76 5.18 1brwA1 ASN 400 HB2 0.08 0.06 0.14 -0.04 2.88 3.12 1brwA1 ASN 400 HB3 0.09 0.05 0.24 -0.04 2.79 3.13 1brwA1 ASN 400 HD21 0.05 0.05 -0.08 -0.04 7.03 7.01 1brwA1 ASN 400 HD22 0.06 0.03 -0.01 -0.04 7.74 7.78 1brwA1 ARG 401 H 0.10 0.22 -0.16 -0.55 8.46 8.07 1brwA1 ARG 401 HA -0.00 0.19 0.61 -0.75 4.34 4.38 1brwA1 ARG 401 HB2 -0.04 -0.02 0.07 -0.04 1.90 1.87 1brwA1 ARG 401 HB3 0.02 0.11 -0.10 -0.04 1.80 1.78 1brwA1 ARG 401 HG2 0.02 -0.11 -0.00 -0.04 1.67 1.54 1brwA1 ARG 401 HG3 -0.05 -0.05 -0.28 -0.04 1.67 1.25 1brwA1 ARG 401 HD2 -0.02 -0.00 0.00 -0.04 3.22 3.16 1brwA1 ARG 401 HD3 0.01 0.04 -0.02 -0.04 3.22 3.22 1brwA1 PRO 402 HA -0.65 0.13 0.52 -0.51 4.44 3.93 1brwA1 PRO 402 HB2 -0.28 0.03 0.03 -0.04 2.28 2.01 1brwA1 PRO 402 HB3 -0.89 0.06 0.05 -0.04 2.02 1.20 1brwA1 PRO 402 HG2 -0.16 0.01 0.04 -0.04 2.03 1.88 1brwA1 PRO 402 HG3 -0.15 0.08 0.05 -0.04 2.03 1.97 1brwA1 PRO 402 HD2 -0.13 0.11 0.21 -0.04 3.68 3.82 1brwA1 PRO 402 HD3 -0.23 0.19 0.10 -0.04 3.65 3.66 1brwA1 ASP 403 H -0.14 0.14 -0.21 -0.55 8.40 7.64 1brwA1 ASP 403 HA -0.08 0.10 0.67 -0.75 4.63 4.58 1brwA1 ASP 403 HB2 -0.05 -0.03 0.06 -0.04 2.71 2.65 1brwA1 ASP 403 HB3 -0.06 0.05 0.05 -0.04 2.70 2.69 1brwA1 VAL 404 H -0.05 0.31 0.05 -0.55 8.24 7.99 1brwA1 VAL 404 HA -0.00 0.25 0.93 -0.75 4.13 4.55 1brwA1 VAL 404 HB 0.02 -0.10 0.14 -0.04 2.12 2.14 1brwA1 VAL 404 HG13 -0.01 0.04 -0.29 -0.04 0.97 0.67 1brwA1 VAL 404 HG23 -0.03 0.05 -0.09 -0.04 0.95 0.84 1brwA1 LEU 405 H -0.02 0.21 -0.07 -0.55 8.37 7.95 1brwA1 LEU 405 HA 0.01 0.11 0.46 -0.75 4.35 4.17 1brwA1 LEU 405 HB2 -0.02 0.02 0.06 -0.04 1.64 1.66 1brwA1 LEU 405 HB3 -0.00 0.06 -0.00 -0.04 1.64 1.65 1brwA1 LEU 405 HG -0.02 -0.05 0.04 -0.04 1.64 1.56 1brwA1 LEU 405 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.89 1brwA1 LEU 405 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 1brwA1 ASP 406 H -0.01 0.15 -0.17 -0.55 8.40 7.82 1brwA1 ASP 406 HA 0.04 0.11 0.40 -0.75 4.63 4.43 1brwA1 ASP 406 HB2 -0.31 0.06 0.02 -0.04 2.71 2.44 1brwA1 ASP 406 HB3 -0.14 0.02 0.05 -0.04 2.70 2.58 1brwA1 VAL 407 H 0.11 0.13 -0.51 -0.55 8.24 7.42 1brwA1 VAL 407 HA 0.32 0.13 0.53 -0.75 4.13 4.35 1brwA1 VAL 407 HB 0.09 0.09 0.09 -0.04 2.12 2.35 1brwA1 VAL 407 HG13 0.08 0.00 -0.19 -0.04 0.97 0.82 1brwA1 VAL 407 HG23 0.21 0.02 -0.10 -0.04 0.95 1.03 1brwA1 LYS 408 H 0.06 0.54 0.05 -0.55 8.42 8.51 1brwA1 LYS 408 HA 0.03 0.02 0.29 -0.75 4.32 3.91 1brwA1 LYS 408 HB2 0.02 0.06 0.09 -0.04 1.87 2.00 1brwA1 LYS 408 HB3 0.02 0.03 0.13 -0.04 1.79 1.93 1brwA1 LYS 408 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.32 1brwA1 LYS 408 HG3 0.00 0.01 0.01 -0.04 1.46 1.44 1brwA1 LYS 408 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 1brwA1 LYS 408 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.60 1brwA1 LYS 408 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1brwA1 LYS 408 HE3 -0.00 0.11 0.09 -0.04 2.99 3.15 1brwA1 GLU 409 H 0.08 0.50 -0.35 -0.55 8.60 8.28 1brwA1 GLU 409 HA 0.04 0.04 0.42 -0.75 4.29 4.04 1brwA1 GLU 409 HB2 0.05 -0.03 0.06 -0.04 2.09 2.12 1brwA1 GLU 409 HB3 0.09 0.19 0.12 -0.04 1.99 2.35 1brwA1 GLU 409 HG2 0.08 -0.04 -0.26 -0.04 2.34 2.08 1brwA1 GLU 409 HG3 0.06 -0.02 -0.05 -0.04 2.34 2.29 1brwA1 LYS 410 H 0.15 0.34 -0.31 -0.55 8.42 8.04 1brwA1 LYS 410 HA 0.03 0.04 0.38 -0.75 4.32 4.02 1brwA1 LYS 410 HB2 0.12 0.17 0.19 -0.04 1.87 2.31 1brwA1 LYS 410 HB3 -0.12 -0.00 -0.10 -0.04 1.79 1.52 1brwA1 LYS 410 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 1brwA1 LYS 410 HG3 -0.96 -0.01 -0.07 -0.04 1.46 0.37 1brwA1 LYS 410 HD2 -0.28 0.06 0.04 -0.04 1.69 1.46 1brwA1 LYS 410 HD3 -0.10 -0.04 0.07 -0.04 1.68 1.56 1brwA1 LYS 410 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.89 1brwA1 LYS 410 HE3 -0.49 0.01 -0.04 -0.04 2.99 2.43 1brwA1 ILE 411 H 0.02 0.45 -0.27 -0.55 8.25 7.90 1brwA1 ILE 411 HA -0.02 0.03 0.40 -0.75 4.18 3.83 1brwA1 ILE 411 HB 0.00 0.13 0.05 -0.04 1.89 2.04 1brwA1 ILE 411 HG12 -0.02 -0.04 -0.08 -0.04 1.49 1.31 1brwA1 ILE 411 HG13 0.00 0.11 -0.07 -0.04 1.21 1.20 1brwA1 ILE 411 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 1brwA1 ILE 411 HD13 0.00 -0.02 -0.20 -0.04 0.88 0.63 1brwA1 GLU 412 H 0.01 0.44 -0.20 -0.55 8.60 8.31 1brwA1 GLU 412 HA 0.00 0.00 0.40 -0.75 4.29 3.94 1brwA1 GLU 412 HB2 0.02 0.11 0.16 -0.04 2.09 2.33 1brwA1 GLU 412 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 1brwA1 GLU 412 HG2 0.00 -0.04 0.02 -0.04 2.34 2.28 1brwA1 GLU 412 HG3 0.01 0.11 0.07 -0.04 2.34 2.49 1brwA1 ALA 413 H 0.01 0.31 -0.41 -0.55 8.40 7.76 1brwA1 ALA 413 HA 0.00 0.07 0.42 -0.75 4.34 4.08 1brwA1 ALA 413 HB3 0.00 0.02 0.08 -0.04 1.41 1.48 1brwA1 ALA 414 H -0.01 0.28 -0.62 -0.55 8.40 7.50 1brwA1 ALA 414 HA -0.02 0.00 0.60 -0.75 4.34 4.17 1brwA1 ALA 414 HB3 -0.03 0.02 0.02 -0.04 1.41 1.38 1brwA1 ILE 415 H -0.00 0.28 -0.17 -0.55 8.25 7.81 1brwA1 ILE 415 HA 0.01 0.23 0.66 -0.75 4.18 4.32 1brwA1 ILE 415 HB 0.00 0.05 0.05 -0.04 1.89 1.95 1brwA1 ILE 415 HG12 0.00 -0.02 -0.05 -0.04 1.49 1.39 1brwA1 ILE 415 HG13 -0.01 0.20 0.03 -0.04 1.21 1.39 1brwA1 ILE 415 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 1brwA1 ILE 415 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 1brwA1 ARG 416 H 0.01 0.30 0.23 -0.55 8.46 8.45 1brwA1 ARG 416 HA 0.01 0.14 0.61 -0.75 4.34 4.34 1brwA1 ARG 416 HB2 0.01 0.12 -0.05 -0.04 1.90 1.95 1brwA1 ARG 416 HB3 0.02 -0.13 0.07 -0.04 1.80 1.72 1brwA1 ARG 416 HG2 0.02 0.03 -0.29 -0.04 1.67 1.39 1brwA1 ARG 416 HG3 0.02 0.03 0.07 -0.04 1.67 1.74 1brwA1 ARG 416 HD2 0.01 0.01 -0.02 -0.04 3.22 3.19 1brwA1 ARG 416 HD3 0.01 0.01 -0.01 -0.04 3.22 3.18 1brwA1 LEU 417 H 0.02 0.16 0.11 -0.55 8.37 8.12 1brwA1 LEU 417 HA 0.04 0.19 0.87 -0.75 4.35 4.70 1brwA1 LEU 417 HB2 0.02 0.00 -0.04 -0.04 1.64 1.58 1brwA1 LEU 417 HB3 0.02 0.06 -0.08 -0.04 1.64 1.60 1brwA1 LEU 417 HG 0.01 -0.06 -0.10 -0.04 1.64 1.46 1brwA1 LEU 417 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.81 1brwA1 LEU 417 HD23 0.02 0.00 -0.26 -0.04 0.89 0.61 1brwA1 SER 418 H 0.09 0.48 0.32 -0.55 8.46 8.81 1brwA1 SER 418 HA 0.05 0.17 0.83 -0.75 4.49 4.79 1brwA1 SER 418 HB2 0.05 -0.01 -0.05 -0.04 3.95 3.90 1brwA1 SER 418 HB3 0.09 0.09 0.04 -0.04 3.93 4.11 1brwA1 PRO 419 HA 0.11 0.12 0.59 -0.51 4.44 4.75 1brwA1 PRO 419 HB2 0.06 0.02 0.03 -0.04 2.28 2.34 1brwA1 PRO 419 HB3 0.04 0.03 0.08 -0.04 2.02 2.14 1brwA1 PRO 419 HG2 0.04 0.03 0.06 -0.04 2.03 2.12 1brwA1 PRO 419 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 1brwA1 PRO 419 HD2 0.04 0.11 0.26 -0.04 3.68 4.05 1brwA1 PRO 419 HD3 0.04 0.15 0.14 -0.04 3.65 3.94 1brwA1 GLN 420 H 0.07 0.10 -0.13 -0.55 8.47 7.97 1brwA1 GLN 420 HA 0.02 0.20 0.82 -0.75 4.36 4.65 1brwA1 GLN 420 HB2 -0.02 -0.02 0.01 -0.04 2.15 2.08 1brwA1 GLN 420 HB3 -0.06 0.07 0.02 -0.04 2.02 2.01 1brwA1 GLN 420 HG2 0.01 0.06 -0.08 -0.04 2.40 2.34 1brwA1 GLN 420 HG3 0.03 -0.10 -0.15 -0.04 2.39 2.12 1brwA1 GLN 420 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1brwA1 GLN 420 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 1brwA1 PRO 421 HA -1.29 0.01 0.33 -0.51 4.44 2.99 1brwA1 PRO 421 HB2 -0.26 -0.02 0.02 -0.04 2.28 1.98 1brwA1 PRO 421 HB3 -0.41 0.06 0.05 -0.04 2.02 1.68 1brwA1 PRO 421 HG2 -0.22 0.02 0.07 -0.04 2.03 1.86 1brwA1 PRO 421 HG3 -0.79 0.06 0.07 -0.04 2.03 1.32 1brwA1 PRO 421 HD2 -0.18 0.08 0.16 -0.04 3.68 3.69 1brwA1 PRO 421 HD3 -0.18 0.17 0.22 -0.04 3.65 3.82 1brwA1 VAL 422 H -0.19 0.16 0.16 -0.55 8.24 7.82 1brwA1 VAL 422 HA -0.06 0.16 0.91 -0.75 4.13 4.38 1brwA1 VAL 422 HB 0.03 -0.02 0.05 -0.04 2.12 2.14 1brwA1 VAL 422 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 1brwA1 VAL 422 HG23 0.03 0.01 -0.17 -0.04 0.95 0.78 1brwA1 ALA 423 H -0.02 0.13 0.13 -0.55 8.40 8.09 1brwA1 ALA 423 HA -0.03 0.05 0.57 -0.75 4.34 4.18 1brwA1 ALA 423 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 1brwA1 ARG 424 H -0.01 0.10 0.16 -0.55 8.46 8.16 1brwA1 ARG 424 HA 0.01 0.11 0.42 -0.75 4.34 4.13 1brwA1 ARG 424 HB2 -0.01 -0.07 0.08 -0.04 1.90 1.85 1brwA1 ARG 424 HB3 -0.00 0.05 0.05 -0.04 1.80 1.86 1brwA1 ARG 424 HG2 0.02 0.17 0.07 -0.04 1.67 1.90 1brwA1 ARG 424 HG3 0.00 -0.01 0.14 -0.04 1.67 1.76 1brwA1 ARG 424 HD2 0.00 -0.06 0.03 -0.04 3.22 3.16 1brwA1 ARG 424 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 1brwA1 PRO 425 HA -0.03 0.12 0.50 -0.51 4.44 4.52 1brwA1 PRO 425 HB2 0.04 0.05 0.03 -0.04 2.28 2.36 1brwA1 PRO 425 HB3 0.06 0.01 0.11 -0.04 2.02 2.15 1brwA1 PRO 425 HG2 0.00 -0.01 0.01 -0.04 2.03 1.99 1brwA1 PRO 425 HG3 0.03 -0.05 0.05 -0.04 2.03 2.01 1brwA1 PRO 425 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 1brwA1 PRO 425 HD3 0.02 0.20 0.16 -0.04 3.65 3.99 1brwA1 PRO 426 HA -0.17 0.07 0.55 -0.51 4.44 4.38 1brwA1 PRO 426 HB2 -0.79 -0.03 -0.18 -0.04 2.28 1.24 1brwA1 PRO 426 HB3 -0.28 0.09 0.06 -0.04 2.02 1.86 1brwA1 PRO 426 HG2 -0.34 0.02 0.06 -0.04 2.03 1.73 1brwA1 PRO 426 HG3 -0.17 0.09 0.05 -0.04 2.03 1.96 1brwA1 PRO 426 HD2 -0.52 0.02 0.16 -0.04 3.68 3.30 1brwA1 PRO 426 HD3 -0.10 0.14 0.21 -0.04 3.65 3.86 1brwA1 LEU 427 H -0.11 0.16 0.15 -0.55 8.37 8.02 1brwA1 LEU 427 HA -0.05 0.05 0.50 -0.75 4.35 4.10 1brwA1 LEU 427 HB2 -0.04 0.04 0.12 -0.04 1.64 1.72 1brwA1 LEU 427 HB3 -0.05 -0.00 0.15 -0.04 1.64 1.69 1brwA1 LEU 427 HG -0.02 -0.00 -0.22 -0.04 1.64 1.36 1brwA1 LEU 427 HD13 -0.02 -0.02 0.06 -0.04 0.93 0.91 1brwA1 LEU 427 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 1brwA1 ILE 428 H -0.11 0.15 -0.04 -0.55 8.25 7.71 1brwA1 ILE 428 HA 0.02 0.21 0.99 -0.75 4.18 4.65 1brwA1 ILE 428 HB -0.03 -0.00 0.04 -0.04 1.89 1.86 1brwA1 ILE 428 HG12 0.01 0.04 -0.14 -0.04 1.49 1.35 1brwA1 ILE 428 HG13 -0.02 -0.13 -0.33 -0.04 1.21 0.70 1brwA1 ILE 428 HG23 0.01 -0.00 -0.21 -0.04 0.93 0.70 1brwA1 ILE 428 HD13 0.01 0.01 -0.10 -0.04 0.88 0.75 1brwA1 TYR 429 H 0.22 0.79 0.32 -0.55 8.29 9.06 1brwA1 TYR 429 HA -0.01 0.12 0.67 -0.75 4.56 4.59 1brwA1 TYR 429 HB2 -0.01 0.02 0.11 -0.04 3.06 3.14 1brwA1 TYR 429 HB3 -0.01 -0.03 -0.03 -0.04 2.98 2.87 1brwA1 TYR 429 HD2 -0.01 0.02 -0.13 -0.04 7.15 6.99 1brwA1 TYR 429 HE2 -0.00 -0.04 -0.05 -0.04 6.85 6.72 1brwA1 GLU 430 H 0.11 0.21 0.24 -0.55 8.60 8.61 1brwA1 GLU 430 HA 0.03 0.13 0.37 -0.75 4.29 4.07 1brwA1 GLU 430 HB2 0.02 0.03 0.08 -0.04 2.09 2.18 1brwA1 GLU 430 HB3 0.05 0.20 -0.01 -0.04 1.99 2.20 1brwA1 GLU 430 HG2 0.06 -0.12 -0.14 -0.04 2.34 2.11 1brwA1 GLU 430 HG3 0.02 -0.00 -0.23 -0.04 2.34 2.08 1brwA1 THR 431 H 0.01 0.24 0.14 -0.55 8.28 8.12 1brwA1 THR 431 HA -0.03 0.25 1.11 -0.75 4.39 4.96 1brwA1 THR 431 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 1brwA1 THR 431 HG23 -0.10 0.02 -0.19 -0.04 1.22 0.91 1brwA1 ILE 432 H -0.05 0.73 0.26 -0.55 8.25 8.65 1brwA1 ILE 432 HA -0.01 0.13 0.95 -0.75 4.18 4.50 1brwA1 ILE 432 HB -0.02 -0.01 0.09 -0.04 1.89 1.90 1brwA1 ILE 432 HG12 -0.01 0.05 -0.17 -0.04 1.49 1.33 1brwA1 ILE 432 HG13 -0.01 -0.06 -0.30 -0.04 1.21 0.80 1brwA1 ILE 432 HG23 -0.01 0.00 -0.12 -0.04 0.93 0.76 1brwA1 ILE 432 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.68 1brwA1 VAL 433 H -0.00 0.17 0.06 -0.55 8.24 7.92 1brwA1 VAL 433 HA -0.00 0.28 0.86 -0.75 4.13 4.52 1brwA1 VAL 433 HB 0.05 0.08 0.06 -0.04 2.12 2.28 1brwA1 VAL 433 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.76 1brwA1 VAL 433 HG23 0.02 0.01 0.04 -0.04 0.95 0.97