============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 4 1.000 -10.327 -31.789 -82.778 -99.200 -91.000 TRP 28 1.040 -16.115 -28.928 -79.503 -99.200 -91.000 TRP6 28 1.020 -17.472 -30.833 -79.875 -99.200 -91.000 HIS 47 0.900 0.386 -35.456 -89.638 -99.200 -91.000 HIS 56 0.900 -6.699 -35.519 -67.477 -99.200 -91.000 HIS 80 0.900 -3.472 -28.058 -70.051 -99.200 -91.000 TYR 95 0.840 5.138 -22.680 -71.390 -99.200 -91.000 TRP 131 1.040 -26.819 3.474 -50.172 -99.200 -91.000 TRP6 131 1.020 -26.569 4.197 -52.401 -99.200 -91.000 TRP 134 1.040 -20.711 7.877 -46.085 -99.200 -91.000 TRP6 134 1.020 -19.973 8.247 -43.874 -99.200 -91.000 TRP 138 1.040 -24.035 -0.997 -44.289 -99.200 -91.000 TRP6 138 1.020 -24.483 -0.046 -46.416 -99.200 -91.000 TYR 142 0.840 -10.215 -6.274 -41.335 -99.200 -91.000 PHE 168 1.000 -3.481 -0.606 -54.668 -99.200 -91.000 PHE 173 1.000 4.896 -6.417 -51.679 -99.200 -91.000 TYR 175 0.840 10.561 -14.994 -51.943 -99.200 -91.000 PHE 188 1.000 8.619 -7.060 -56.511 -99.200 -91.000 PHE 192 1.000 12.633 -19.217 -49.407 -99.200 -91.000 PHE 204 1.000 -4.979 -7.548 -47.712 -99.200 -91.000 PHE 223 1.000 -1.775 -21.044 -45.869 -99.200 -91.000 PHE 224 1.000 -7.620 -22.316 -45.603 -99.200 -91.000 PHE 232 1.000 -6.185 -18.988 -49.659 -99.200 -91.000 TYR 247 0.840 -18.893 -23.994 -45.199 -99.200 -91.000 HIS 272 0.900 -18.373 -26.234 -53.024 -99.200 -91.000 HIS 285 0.900 -8.817 -21.096 -64.557 -99.200 -91.000 HIS 291 0.900 -12.542 -7.997 -75.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h1sA1 LEU 6 HA -0.05 0.11 0.01 -0.75 4.35 3.66 2h1sA1 LEU 6 HB2 -0.01 -0.06 -0.06 -0.04 1.64 1.47 2h1sA1 LEU 6 HB3 -0.02 -0.04 -0.23 -0.04 1.64 1.32 2h1sA1 LEU 6 HG -0.01 0.05 -0.08 -0.04 1.64 1.55 2h1sA1 LEU 6 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.83 2h1sA1 LEU 6 HD23 -0.00 -0.00 -0.20 -0.04 0.89 0.65 2h1sA1 LYS 8 HA 0.08 0.01 0.35 -0.75 4.32 4.01 2h1sA1 LYS 8 HB2 0.13 0.04 0.13 -0.04 1.87 2.13 2h1sA1 LYS 8 HB3 0.19 -0.04 0.06 -0.04 1.79 1.96 2h1sA1 LYS 8 HG2 0.13 -0.04 -0.19 -0.04 1.46 1.33 2h1sA1 LYS 8 HG3 0.10 -0.04 -0.01 -0.04 1.46 1.46 2h1sA1 LYS 8 HD2 0.07 -0.08 -0.06 -0.04 1.69 1.59 2h1sA1 LYS 8 HD3 0.07 0.07 -0.21 -0.04 1.68 1.56 2h1sA1 LYS 8 HE2 0.10 -0.08 -0.15 -0.04 2.99 2.82 2h1sA1 LYS 8 HE3 0.12 -0.14 -0.06 -0.04 2.99 2.86 2h1sA1 VAL 9 H 0.10 0.66 0.40 -0.55 8.24 8.84 2h1sA1 VAL 9 HA 0.12 0.26 1.10 -0.75 4.13 4.85 2h1sA1 VAL 9 HB 0.05 -0.03 0.06 -0.04 2.12 2.16 2h1sA1 VAL 9 HG13 0.04 -0.03 -0.28 -0.04 0.97 0.65 2h1sA1 VAL 9 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.81 2h1sA1 PHE 10 H 0.20 0.61 0.37 -0.55 8.34 8.97 2h1sA1 PHE 10 HA 0.05 0.38 1.27 -0.75 4.62 5.56 2h1sA1 PHE 10 HB2 0.03 0.18 -0.04 -0.04 3.15 3.28 2h1sA1 PHE 10 HB3 0.03 -0.10 0.08 -0.04 3.06 3.02 2h1sA1 PHE 10 HD2 0.04 -0.02 -0.18 -0.04 7.28 7.08 2h1sA1 PHE 10 HE2 0.05 -0.07 -0.21 -0.04 7.38 7.10 2h1sA1 PHE 10 HZ 0.16 -0.08 -0.15 -0.04 7.32 7.21 2h1sA1 VAL 11 H -0.46 0.73 0.37 -0.55 8.24 8.34 2h1sA1 VAL 11 HA -0.15 0.25 1.06 -0.75 4.13 4.54 2h1sA1 VAL 11 HB -0.17 -0.06 0.18 -0.04 2.12 2.02 2h1sA1 VAL 11 HG13 -0.06 -0.03 0.01 -0.04 0.97 0.84 2h1sA1 VAL 11 HG23 -0.06 0.03 -0.11 -0.04 0.95 0.78 2h1sA1 THR 12 H -0.10 0.55 0.29 -0.55 8.28 8.47 2h1sA1 THR 12 HA -0.19 0.08 0.26 -0.75 4.39 3.78 2h1sA1 THR 12 HB -0.00 -0.08 0.20 -0.04 4.32 4.40 2h1sA1 THR 12 HG23 0.15 0.07 -0.01 -0.04 1.22 1.39 2h1sA1 ARG 13 H -0.03 0.26 -0.36 -0.55 8.46 7.77 2h1sA1 ARG 13 HA 0.28 0.16 0.64 -0.75 4.34 4.66 2h1sA1 ARG 13 HB2 0.07 -0.04 -0.53 -0.04 1.90 1.36 2h1sA1 ARG 13 HB3 0.03 -0.06 -0.26 -0.04 1.80 1.48 2h1sA1 ARG 13 HG2 0.05 -0.10 -0.05 -0.04 1.67 1.53 2h1sA1 ARG 13 HG3 0.08 0.10 0.17 -0.04 1.67 1.98 2h1sA1 ARG 13 HD2 0.15 -0.03 -0.42 -0.04 3.22 2.88 2h1sA1 ARG 13 HD3 0.32 0.10 -0.02 -0.04 3.22 3.58 2h1sA1 ARG 14 H 0.06 0.58 0.26 -0.55 8.46 8.81 2h1sA1 ARG 14 HA -0.01 0.02 0.63 -0.75 4.34 4.23 2h1sA1 ARG 14 HB2 -0.03 -0.06 -0.01 -0.04 1.90 1.77 2h1sA1 ARG 14 HB3 0.00 0.00 -0.01 -0.04 1.80 1.76 2h1sA1 ARG 14 HG2 -0.01 -0.05 -0.18 -0.04 1.67 1.39 2h1sA1 ARG 14 HG3 -0.01 0.06 -0.08 -0.04 1.67 1.60 2h1sA1 ARG 14 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.06 2h1sA1 ARG 14 HD3 -0.04 0.01 -0.12 -0.04 3.22 3.03 2h1sA1 ILE 15 H -0.01 0.14 0.12 -0.55 8.25 7.96 2h1sA1 ILE 15 HA -0.00 0.21 0.80 -0.75 4.18 4.43 2h1sA1 ILE 15 HB -0.01 0.03 0.06 -0.04 1.89 1.94 2h1sA1 ILE 15 HG12 -0.01 -0.02 0.00 -0.04 1.49 1.42 2h1sA1 ILE 15 HG13 -0.01 0.04 -0.29 -0.04 1.21 0.92 2h1sA1 ILE 15 HG23 -0.01 0.07 -0.22 -0.04 0.93 0.72 2h1sA1 ILE 15 HD13 -0.01 0.01 -0.17 -0.04 0.88 0.66 2h1sA1 PRO 16 HA 0.01 0.02 0.46 -0.51 4.44 4.41 2h1sA1 PRO 16 HB2 0.00 -0.00 0.05 -0.04 2.28 2.29 2h1sA1 PRO 16 HB3 0.02 -0.03 0.02 -0.04 2.02 1.99 2h1sA1 PRO 16 HG2 -0.00 0.30 -0.06 -0.04 2.03 2.23 2h1sA1 PRO 16 HG3 0.00 0.00 0.00 -0.04 2.03 2.00 2h1sA1 PRO 16 HD2 -0.00 0.13 0.19 -0.04 3.68 3.96 2h1sA1 PRO 16 HD3 -0.00 0.17 0.18 -0.04 3.65 3.95 2h1sA1 ALA 17 H 0.01 0.14 0.16 -0.55 8.40 8.15 2h1sA1 ALA 17 HA -0.00 0.11 0.27 -0.75 4.34 3.96 2h1sA1 ALA 17 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 2h1sA1 GLU 18 H 0.00 0.09 -0.10 -0.55 8.60 8.04 2h1sA1 GLU 18 HA -0.00 0.06 0.32 -0.75 4.29 3.91 2h1sA1 GLU 18 HB2 0.00 0.02 0.06 -0.04 2.09 2.13 2h1sA1 GLU 18 HB3 0.00 0.07 -0.06 -0.04 1.99 1.96 2h1sA1 GLU 18 HG2 -0.00 0.00 0.02 -0.04 2.34 2.32 2h1sA1 GLU 18 HG3 0.00 -0.04 0.02 -0.04 2.34 2.29 2h1sA1 GLY 19 H -0.00 0.17 -0.25 -0.55 8.43 7.81 2h1sA1 GLY 19 HA2 -0.00 0.05 0.38 -0.51 4.01 3.93 2h1sA1 GLY 19 HA3 -0.00 0.11 0.02 -0.51 4.01 3.63 2h1sA1 ARG 20 H -0.00 0.35 -0.23 -0.55 8.46 8.02 2h1sA1 ARG 20 HA -0.01 0.06 0.40 -0.75 4.34 4.04 2h1sA1 ARG 20 HB2 -0.01 -0.00 0.03 -0.04 1.90 1.87 2h1sA1 ARG 20 HB3 -0.01 0.07 -0.03 -0.04 1.80 1.79 2h1sA1 ARG 20 HG2 -0.01 0.05 -0.05 -0.04 1.67 1.62 2h1sA1 ARG 20 HG3 -0.01 -0.01 -0.29 -0.04 1.67 1.32 2h1sA1 ARG 20 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.09 2h1sA1 ARG 20 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.12 2h1sA1 VAL 21 H -0.00 0.68 -0.05 -0.55 8.24 8.32 2h1sA1 VAL 21 HA -0.00 0.04 0.38 -0.75 4.13 3.79 2h1sA1 VAL 21 HB -0.00 0.08 0.06 -0.04 2.12 2.22 2h1sA1 VAL 21 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.79 2h1sA1 VAL 21 HG23 -0.00 0.01 -0.04 -0.04 0.95 0.88 2h1sA1 ALA 22 H -0.00 0.40 -0.28 -0.55 8.40 7.96 2h1sA1 ALA 22 HA -0.00 0.02 0.38 -0.75 4.34 3.99 2h1sA1 ALA 22 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 2h1sA1 LEU 23 H -0.00 0.41 -0.18 -0.55 8.37 8.05 2h1sA1 LEU 23 HA 0.00 0.05 0.55 -0.75 4.35 4.20 2h1sA1 LEU 23 HB2 -0.00 0.11 0.14 -0.04 1.64 1.85 2h1sA1 LEU 23 HB3 0.00 -0.02 -0.02 -0.04 1.64 1.56 2h1sA1 LEU 23 HG 0.00 0.19 0.08 -0.04 1.64 1.87 2h1sA1 LEU 23 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.78 2h1sA1 LEU 23 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2h1sA1 ALA 24 H -0.00 0.51 -0.12 -0.55 8.40 8.25 2h1sA1 ALA 24 HA 0.00 0.05 0.36 -0.75 4.34 3.99 2h1sA1 ALA 24 HB3 -0.00 -0.03 0.08 -0.04 1.41 1.42 2h1sA1 ARG 25 H -0.00 0.23 -0.71 -0.55 8.46 7.42 2h1sA1 ARG 25 HA -0.00 0.09 0.67 -0.75 4.34 4.34 2h1sA1 ARG 25 HB2 -0.00 0.13 0.12 -0.04 1.90 2.11 2h1sA1 ARG 25 HB3 -0.00 -0.10 0.03 -0.04 1.80 1.68 2h1sA1 ARG 25 HG2 -0.00 -0.02 -0.03 -0.04 1.67 1.58 2h1sA1 ARG 25 HG3 -0.00 0.09 -0.06 -0.04 1.67 1.66 2h1sA1 ARG 25 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2h1sA1 ARG 25 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.15 2h1sA1 ALA 26 H 0.00 0.37 -0.21 -0.55 8.40 8.01 2h1sA1 ALA 26 HA -0.00 -0.03 0.56 -0.75 4.34 4.11 2h1sA1 ALA 26 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 2h1sA1 ALA 27 H -0.00 0.20 0.27 -0.55 8.40 8.32 2h1sA1 ALA 27 HA -0.00 0.14 0.37 -0.75 4.34 4.09 2h1sA1 ALA 27 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 2h1sA1 ASP 28 H -0.01 0.00 -0.38 -0.55 8.40 7.46 2h1sA1 ASP 28 HA -0.02 0.17 0.67 -0.75 4.63 4.71 2h1sA1 ASP 28 HB2 -0.03 0.05 0.14 -0.04 2.71 2.83 2h1sA1 ASP 28 HB3 -0.01 -0.06 0.03 -0.04 2.70 2.62 2h1sA1 CYS 29 H -0.01 0.45 -0.39 -0.55 8.50 8.01 2h1sA1 CYS 29 HA -0.02 0.17 0.91 -0.75 4.58 4.89 2h1sA1 CYS 29 HB2 0.00 0.19 0.06 -0.04 2.97 3.18 2h1sA1 CYS 29 HB3 0.01 -0.04 -0.21 -0.04 2.97 2.69 2h1sA1 GLU 30 H 0.01 0.27 0.11 -0.55 8.60 8.45 2h1sA1 GLU 30 HA 0.02 0.13 0.83 -0.75 4.29 4.51 2h1sA1 GLU 30 HB2 0.01 0.04 -0.06 -0.04 2.09 2.04 2h1sA1 GLU 30 HB3 0.04 0.05 0.05 -0.04 1.99 2.09 2h1sA1 GLU 30 HG2 0.03 0.01 -0.05 -0.04 2.34 2.29 2h1sA1 GLU 30 HG3 0.05 -0.03 -0.17 -0.04 2.34 2.14 2h1sA1 VAL 31 H 0.03 0.21 0.04 -0.55 8.24 7.97 2h1sA1 VAL 31 HA 0.05 0.24 0.93 -0.75 4.13 4.60 2h1sA1 VAL 31 HB 0.01 -0.03 0.05 -0.04 2.12 2.11 2h1sA1 VAL 31 HG13 -0.00 -0.02 -0.22 -0.04 0.97 0.69 2h1sA1 VAL 31 HG23 0.02 0.01 -0.25 -0.04 0.95 0.69 2h1sA1 GLU 32 H 0.11 0.77 0.41 -0.55 8.60 9.35 2h1sA1 GLU 32 HA 0.09 0.07 0.89 -0.75 4.29 4.59 2h1sA1 GLU 32 HB2 0.16 0.01 0.02 -0.04 2.09 2.24 2h1sA1 GLU 32 HB3 0.36 0.09 0.14 -0.04 1.99 2.54 2h1sA1 GLU 32 HG2 0.49 -0.04 -0.16 -0.04 2.34 2.59 2h1sA1 GLU 32 HG3 0.20 -0.06 0.07 -0.04 2.34 2.51 2h1sA1 GLN 33 H 0.07 0.22 0.17 -0.55 8.47 8.38 2h1sA1 GLN 33 HA -0.31 0.26 1.07 -0.75 4.36 4.63 2h1sA1 GLN 33 HB2 -0.04 0.02 -0.31 -0.04 2.15 1.78 2h1sA1 GLN 33 HB3 -0.03 -0.06 -0.12 -0.04 2.02 1.78 2h1sA1 GLN 33 HG2 -0.06 0.10 -0.18 -0.04 2.40 2.23 2h1sA1 GLN 33 HG3 -0.11 -0.02 0.01 -0.04 2.39 2.23 2h1sA1 GLN 33 HE21 -0.02 -0.15 0.05 -0.04 6.97 6.81 2h1sA1 GLN 33 HE22 -0.03 0.36 0.12 -0.04 7.69 8.09 2h1sA1 TRP 34 H -0.13 0.63 0.20 -0.55 7.97 8.11 2h1sA1 TRP 34 HA 0.05 0.05 0.72 -0.75 4.62 4.69 2h1sA1 TRP 34 HB2 0.14 0.02 0.02 -0.04 3.23 3.36 2h1sA1 TRP 34 HB3 -0.08 0.01 -0.21 -0.04 3.23 2.91 2h1sA1 TRP 34 HD1 0.00 0.06 -0.06 -0.04 7.22 7.18 2h1sA1 TRP 34 HE1 0.02 0.31 -0.25 -0.04 10.20 10.24 2h1sA1 TRP 34 HE3 0.16 0.06 -0.03 -0.04 7.59 7.74 2h1sA1 TRP 34 HZ2 0.03 0.03 -0.09 -0.04 7.44 7.36 2h1sA1 TRP 34 HZ3 0.06 0.00 -0.02 -0.04 7.13 7.13 2h1sA1 TRP 34 HH2 0.03 -0.04 -0.01 -0.04 7.19 7.14 2h1sA1 ASP 35 H -0.38 0.19 0.01 -0.55 8.40 7.67 2h1sA1 ASP 35 HA -0.12 0.10 0.14 -0.75 4.63 3.99 2h1sA1 ASP 35 HB2 -0.15 0.09 0.08 -0.04 2.71 2.70 2h1sA1 ASP 35 HB3 -0.24 -0.03 0.21 -0.04 2.70 2.60 2h1sA1 SER 36 H -0.15 0.57 0.05 -0.55 8.46 8.38 2h1sA1 SER 36 HA -0.15 0.11 0.81 -0.75 4.49 4.50 2h1sA1 SER 36 HB2 -0.71 0.03 -0.42 -0.04 3.95 2.81 2h1sA1 SER 36 HB3 -0.32 0.18 -0.16 -0.04 3.93 3.59 2h1sA1 ASP 37 H -0.01 0.12 0.19 -0.55 8.40 8.15 2h1sA1 ASP 37 HA 0.05 0.19 0.80 -0.75 4.63 4.92 2h1sA1 ASP 37 HB2 0.01 -0.03 0.11 -0.04 2.71 2.77 2h1sA1 ASP 37 HB3 0.02 0.02 0.09 -0.04 2.70 2.79 2h1sA1 GLU 38 H 0.10 -0.07 -0.01 -0.55 8.60 8.07 2h1sA1 GLU 38 HA 0.11 0.13 0.53 -0.75 4.29 4.30 2h1sA1 GLU 38 HB2 0.23 -0.04 0.00 -0.04 2.09 2.25 2h1sA1 GLU 38 HB3 0.17 0.11 0.00 -0.04 1.99 2.23 2h1sA1 GLU 38 HG2 0.06 -0.12 0.05 -0.04 2.34 2.29 2h1sA1 GLU 38 HG3 0.08 0.02 0.02 -0.04 2.34 2.41 2h1sA1 PRO 39 HA 0.05 0.09 0.35 -0.51 4.44 4.41 2h1sA1 PRO 39 HB2 -0.01 0.05 -0.09 -0.04 2.28 2.18 2h1sA1 PRO 39 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 2h1sA1 PRO 39 HG2 0.04 -0.01 0.05 -0.04 2.03 2.07 2h1sA1 PRO 39 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 2h1sA1 PRO 39 HD2 0.09 0.04 0.18 -0.04 3.68 3.95 2h1sA1 PRO 39 HD3 0.06 0.16 0.20 -0.04 3.65 4.03 2h1sA1 ILE 40 H -0.25 0.15 0.15 -0.55 8.25 7.75 2h1sA1 ILE 40 HA -0.97 0.13 0.53 -0.75 4.18 3.11 2h1sA1 ILE 40 HB -1.73 0.12 0.10 -0.04 1.89 0.34 2h1sA1 ILE 40 HG12 -0.67 0.04 -0.25 -0.04 1.49 0.57 2h1sA1 ILE 40 HG13 -2.24 -0.02 -0.02 -0.04 1.21 -1.10 2h1sA1 ILE 40 HG23 -0.25 -0.02 0.06 -0.04 0.93 0.68 2h1sA1 ILE 40 HD13 -0.25 0.00 -0.24 -0.04 0.88 0.36 2h1sA1 PRO 41 HA -0.09 0.10 0.42 -0.51 4.44 4.36 2h1sA1 PRO 41 HB2 -0.08 -0.18 0.04 -0.04 2.28 2.02 2h1sA1 PRO 41 HB3 -0.04 0.04 0.14 -0.04 2.02 2.12 2h1sA1 PRO 41 HG2 0.05 0.04 0.09 -0.04 2.03 2.16 2h1sA1 PRO 41 HG3 0.02 0.12 0.09 -0.04 2.03 2.22 2h1sA1 PRO 41 HD2 -0.48 0.02 0.18 -0.04 3.68 3.36 2h1sA1 PRO 41 HD3 -0.11 0.34 0.27 -0.04 3.65 4.12 2h1sA1 ALA 42 H -0.06 0.17 0.19 -0.55 8.40 8.14 2h1sA1 ALA 42 HA -0.08 0.13 0.42 -0.75 4.34 4.06 2h1sA1 ALA 42 HB3 -0.04 0.02 0.14 -0.04 1.41 1.49 2h1sA1 LYS 43 H -0.06 0.08 -0.13 -0.55 8.42 7.76 2h1sA1 LYS 43 HA -0.06 0.08 0.36 -0.75 4.32 3.95 2h1sA1 LYS 43 HB2 -0.03 0.01 0.08 -0.04 1.87 1.90 2h1sA1 LYS 43 HB3 -0.03 -0.03 0.06 -0.04 1.79 1.75 2h1sA1 LYS 43 HG2 -0.02 0.04 -0.29 -0.04 1.46 1.15 2h1sA1 LYS 43 HG3 -0.02 0.02 0.00 -0.04 1.46 1.42 2h1sA1 LYS 43 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 2h1sA1 LYS 43 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 2h1sA1 LYS 43 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2h1sA1 LYS 43 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 2h1sA1 GLU 44 H -0.12 0.11 -0.25 -0.55 8.60 7.79 2h1sA1 GLU 44 HA -0.06 0.10 0.51 -0.75 4.29 4.09 2h1sA1 GLU 44 HB2 -0.48 0.08 -0.03 -0.04 2.09 1.61 2h1sA1 GLU 44 HB3 0.01 0.04 0.05 -0.04 1.99 2.04 2h1sA1 GLU 44 HG2 -0.08 -0.11 0.03 -0.04 2.34 2.14 2h1sA1 GLU 44 HG3 0.08 0.05 0.02 -0.04 2.34 2.45 2h1sA1 LEU 45 H -0.20 0.47 -0.25 -0.55 8.37 7.84 2h1sA1 LEU 45 HA -0.24 0.08 0.58 -0.75 4.35 4.02 2h1sA1 LEU 45 HB2 -0.14 0.01 -0.01 -0.04 1.64 1.46 2h1sA1 LEU 45 HB3 -0.12 0.08 0.09 -0.04 1.64 1.65 2h1sA1 LEU 45 HG -0.07 0.00 -0.24 -0.04 1.64 1.29 2h1sA1 LEU 45 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.89 2h1sA1 LEU 45 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.73 2h1sA1 GLU 46 H -0.12 0.48 -0.08 -0.55 8.60 8.34 2h1sA1 GLU 46 HA -0.11 0.04 0.40 -0.75 4.29 3.87 2h1sA1 GLU 46 HB2 -0.07 0.06 0.14 -0.04 2.09 2.17 2h1sA1 GLU 46 HB3 -0.07 0.02 -0.01 -0.04 1.99 1.88 2h1sA1 GLU 46 HG2 -0.07 -0.03 -0.06 -0.04 2.34 2.14 2h1sA1 GLU 46 HG3 -0.07 0.12 -0.01 -0.04 2.34 2.34 2h1sA1 ARG 47 H -0.11 0.39 -0.14 -0.55 8.46 8.05 2h1sA1 ARG 47 HA -0.08 0.04 0.45 -0.75 4.34 3.99 2h1sA1 ARG 47 HB2 -0.05 -0.04 0.12 -0.04 1.90 1.88 2h1sA1 ARG 47 HB3 -0.07 0.06 0.13 -0.04 1.80 1.87 2h1sA1 ARG 47 HG2 -0.04 0.07 -0.24 -0.04 1.67 1.42 2h1sA1 ARG 47 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.61 2h1sA1 ARG 47 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.12 2h1sA1 ARG 47 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.17 2h1sA1 GLY 48 H -0.33 0.32 -0.36 -0.55 8.43 7.52 2h1sA1 GLY 48 HA2 -0.40 0.02 0.30 -0.51 4.01 3.42 2h1sA1 GLY 48 HA3 -1.24 -0.03 0.24 -0.51 4.01 2.47 2h1sA1 VAL 49 H -0.36 0.49 -0.14 -0.55 8.24 7.68 2h1sA1 VAL 49 HA -0.14 0.08 0.54 -0.75 4.13 3.85 2h1sA1 VAL 49 HB -0.05 -0.02 0.03 -0.04 2.12 2.04 2h1sA1 VAL 49 HG13 -0.04 -0.02 -0.05 -0.04 0.97 0.82 2h1sA1 VAL 49 HG23 -0.10 0.05 -0.14 -0.04 0.95 0.72 2h1sA1 ALA 50 H -0.14 0.19 -0.52 -0.55 8.40 7.38 2h1sA1 ALA 50 HA -0.06 0.25 0.42 -0.75 4.34 4.19 2h1sA1 ALA 50 HB3 -0.06 -0.02 0.10 -0.04 1.41 1.39 2h1sA1 GLY 51 H -0.05 0.63 0.37 -0.55 8.43 8.82 2h1sA1 GLY 51 HA2 -0.07 -0.16 0.44 -0.51 4.01 3.71 2h1sA1 GLY 51 HA3 -0.02 -0.03 0.45 -0.51 4.01 3.90 2h1sA1 ALA 52 H -0.03 0.59 -0.30 -0.55 8.40 8.11 2h1sA1 ALA 52 HA 0.10 0.04 0.34 -0.75 4.34 4.06 2h1sA1 ALA 52 HB3 0.06 0.00 -0.02 -0.04 1.41 1.42 2h1sA1 HIS 53 H 0.29 0.57 0.39 -0.55 8.41 9.11 2h1sA1 HIS 53 HA 0.02 0.26 0.61 -0.75 4.63 4.75 2h1sA1 HIS 53 HB2 0.02 0.10 0.21 -0.04 3.26 3.56 2h1sA1 HIS 53 HB3 0.02 -0.08 0.15 -0.04 3.20 3.24 2h1sA1 HIS 53 HD2 0.01 -0.03 0.09 -0.04 6.97 6.99 2h1sA1 HIS 53 HE1 0.01 -0.04 0.04 -0.04 7.75 7.71 2h1sA1 GLY 54 H 0.13 0.45 0.29 -0.55 8.43 8.75 2h1sA1 GLY 54 HA2 0.06 0.27 0.96 -0.51 4.01 4.80 2h1sA1 GLY 54 HA3 0.08 -0.03 0.32 -0.51 4.01 3.87 2h1sA1 LEU 55 H 0.06 0.62 0.37 -0.55 8.37 8.87 2h1sA1 LEU 55 HA 0.13 0.27 1.06 -0.75 4.35 5.06 2h1sA1 LEU 55 HB2 0.08 0.07 -0.05 -0.04 1.64 1.70 2h1sA1 LEU 55 HB3 0.06 -0.07 0.16 -0.04 1.64 1.75 2h1sA1 LEU 55 HG 0.09 -0.09 -0.36 -0.04 1.64 1.25 2h1sA1 LEU 55 HD13 0.23 0.08 -0.02 -0.04 0.93 1.18 2h1sA1 LEU 55 HD23 0.06 -0.03 -0.12 -0.04 0.89 0.76 2h1sA1 LEU 56 H 0.05 0.75 0.33 -0.55 8.37 8.95 2h1sA1 LEU 56 HA 0.04 0.28 1.11 -0.75 4.35 5.03 2h1sA1 LEU 56 HB2 0.02 0.02 0.02 -0.04 1.64 1.66 2h1sA1 LEU 56 HB3 -0.01 -0.10 0.20 -0.04 1.64 1.69 2h1sA1 LEU 56 HG 0.02 0.11 0.05 -0.04 1.64 1.78 2h1sA1 LEU 56 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.72 2h1sA1 LEU 56 HD23 0.01 0.00 -0.22 -0.04 0.89 0.64 2h1sA1 CYS 57 H 0.06 0.67 0.32 -0.55 8.50 8.99 2h1sA1 CYS 57 HA 0.04 0.10 0.99 -0.75 4.58 4.95 2h1sA1 CYS 57 HB2 0.09 -0.08 0.07 -0.04 2.97 3.01 2h1sA1 CYS 57 HB3 0.08 0.03 -0.26 -0.04 2.97 2.79 2h1sA1 LEU 58 H 0.03 0.17 0.20 -0.55 8.37 8.23 2h1sA1 LEU 58 HA -0.03 0.24 0.98 -0.75 4.35 4.78 2h1sA1 LEU 58 HB2 -0.04 -0.05 0.05 -0.04 1.64 1.56 2h1sA1 LEU 58 HB3 -0.07 -0.04 0.13 -0.04 1.64 1.61 2h1sA1 LEU 58 HG -0.00 -0.02 -0.21 -0.04 1.64 1.36 2h1sA1 LEU 58 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.83 2h1sA1 LEU 58 HD23 -0.01 0.08 -0.18 -0.04 0.89 0.74 2h1sA1 LEU 59 H -0.21 0.22 0.18 -0.55 8.37 8.01 2h1sA1 LEU 59 HA -0.96 0.04 0.42 -0.75 4.35 3.10 2h1sA1 LEU 59 HB2 -0.22 -0.00 0.16 -0.04 1.64 1.54 2h1sA1 LEU 59 HB3 -0.22 0.07 -0.17 -0.04 1.64 1.28 2h1sA1 LEU 59 HG -0.13 -0.02 0.02 -0.04 1.64 1.46 2h1sA1 LEU 59 HD13 -0.18 -0.02 0.08 -0.04 0.93 0.77 2h1sA1 LEU 59 HD23 -0.26 0.02 0.07 -0.04 0.89 0.67 2h1sA1 SER 60 H -0.14 0.03 -0.41 -0.55 8.46 7.39 2h1sA1 SER 60 HA -0.07 0.04 0.32 -0.75 4.49 4.04 2h1sA1 SER 60 HB2 -0.03 0.03 0.05 -0.04 3.95 3.95 2h1sA1 SER 60 HB3 -0.06 -0.02 0.04 -0.04 3.93 3.84 2h1sA1 ASP 61 H -0.04 0.62 -0.22 -0.55 8.40 8.21 2h1sA1 ASP 61 HA 0.03 0.07 0.50 -0.75 4.63 4.47 2h1sA1 ASP 61 HB2 0.09 0.02 0.11 -0.04 2.71 2.89 2h1sA1 ASP 61 HB3 0.05 0.03 -0.06 -0.04 2.70 2.68 2h1sA1 HIS 62 H 0.13 0.14 0.16 -0.55 8.41 8.29 2h1sA1 HIS 62 HA 0.08 0.22 0.63 -0.75 4.63 4.81 2h1sA1 HIS 62 HB2 0.02 0.06 0.12 -0.04 3.26 3.41 2h1sA1 HIS 62 HB3 0.00 -0.08 0.24 -0.04 3.20 3.32 2h1sA1 HIS 62 HD2 0.03 0.26 -0.12 -0.04 6.97 7.09 2h1sA1 HIS 62 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2h1sA1 VAL 63 H 0.15 0.67 0.22 -0.55 8.24 8.73 2h1sA1 VAL 63 HA -0.03 0.08 0.82 -0.75 4.13 4.24 2h1sA1 VAL 63 HB -0.01 -0.06 0.20 -0.04 2.12 2.20 2h1sA1 VAL 63 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.82 2h1sA1 VAL 63 HG23 0.08 0.06 -0.15 -0.04 0.95 0.89 2h1sA1 ASP 64 H -0.20 0.23 0.10 -0.55 8.40 7.99 2h1sA1 ASP 64 HA -0.12 0.17 0.80 -0.75 4.63 4.73 2h1sA1 ASP 64 HB2 -0.20 -0.08 0.16 -0.04 2.71 2.54 2h1sA1 ASP 64 HB3 -0.68 0.11 -0.08 -0.04 2.70 2.00 2h1sA1 LYS 65 H -0.08 0.16 0.14 -0.55 8.42 8.08 2h1sA1 LYS 65 HA -0.05 0.14 0.33 -0.75 4.32 3.98 2h1sA1 LYS 65 HB2 -0.04 0.03 0.12 -0.04 1.87 1.94 2h1sA1 LYS 65 HB3 -0.05 -0.04 0.15 -0.04 1.79 1.81 2h1sA1 LYS 65 HG2 -0.04 -0.00 -0.16 -0.04 1.46 1.22 2h1sA1 LYS 65 HG3 -0.04 0.03 -0.08 -0.04 1.46 1.33 2h1sA1 LYS 65 HD2 -0.03 0.03 -0.00 -0.04 1.69 1.65 2h1sA1 LYS 65 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.59 2h1sA1 LYS 65 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2h1sA1 LYS 65 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.88 2h1sA1 ARG 66 H -0.08 0.03 -0.20 -0.55 8.46 7.66 2h1sA1 ARG 66 HA -0.05 0.10 0.33 -0.75 4.34 3.97 2h1sA1 ARG 66 HB2 -0.08 -0.04 0.06 -0.04 1.90 1.79 2h1sA1 ARG 66 HB3 -0.06 0.07 -0.01 -0.04 1.80 1.77 2h1sA1 ARG 66 HG2 -0.04 0.07 0.02 -0.04 1.67 1.67 2h1sA1 ARG 66 HG3 -0.06 -0.09 0.05 -0.04 1.67 1.53 2h1sA1 ARG 66 HD2 -0.09 -0.05 0.03 -0.04 3.22 3.07 2h1sA1 ARG 66 HD3 -0.06 0.04 0.01 -0.04 3.22 3.17 2h1sA1 ILE 67 H -0.09 0.07 -0.16 -0.55 8.25 7.53 2h1sA1 ILE 67 HA -0.06 0.06 0.34 -0.75 4.18 3.76 2h1sA1 ILE 67 HB -0.06 0.02 0.06 -0.04 1.89 1.87 2h1sA1 ILE 67 HG12 -0.09 -0.15 0.14 -0.04 1.49 1.36 2h1sA1 ILE 67 HG13 -0.05 0.08 0.02 -0.04 1.21 1.22 2h1sA1 ILE 67 HG23 -0.04 0.03 -0.19 -0.04 0.93 0.69 2h1sA1 ILE 67 HD13 -0.07 -0.01 -0.07 -0.04 0.88 0.69 2h1sA1 LEU 68 H -0.06 0.33 -0.17 -0.55 8.37 7.94 2h1sA1 LEU 68 HA -0.04 0.10 0.36 -0.75 4.35 4.02 2h1sA1 LEU 68 HB2 -0.04 0.04 0.07 -0.04 1.64 1.66 2h1sA1 LEU 68 HB3 -0.04 0.07 -0.06 -0.04 1.64 1.58 2h1sA1 LEU 68 HG -0.05 0.08 -0.15 -0.04 1.64 1.48 2h1sA1 LEU 68 HD13 -0.04 -0.03 -0.23 -0.04 0.93 0.59 2h1sA1 LEU 68 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.72 2h1sA1 ASP 69 H -0.05 0.47 -0.23 -0.55 8.40 8.04 2h1sA1 ASP 69 HA -0.04 0.03 0.47 -0.75 4.63 4.33 2h1sA1 ASP 69 HB2 -0.04 0.08 0.17 -0.04 2.71 2.88 2h1sA1 ASP 69 HB3 -0.03 -0.05 0.00 -0.04 2.70 2.58 2h1sA1 ALA 70 H -0.05 0.45 0.01 -0.55 8.40 8.26 2h1sA1 ALA 70 HA -0.05 -0.05 0.43 -0.75 4.34 3.92 2h1sA1 ALA 70 HB3 -0.07 0.03 0.12 -0.04 1.41 1.45 2h1sA1 ALA 71 H -0.05 0.30 -0.52 -0.55 8.40 7.59 2h1sA1 ALA 71 HA -0.06 0.11 0.01 -0.75 4.34 3.65 2h1sA1 ALA 71 HB3 -0.04 0.05 0.06 -0.04 1.41 1.44 2h1sA1 GLY 72 H -0.05 -0.08 0.05 -0.55 8.43 7.80 2h1sA1 GLY 72 HA2 -0.04 0.38 0.33 -0.51 4.01 4.16 2h1sA1 GLY 72 HA3 -0.04 0.06 0.31 -0.51 4.01 3.83 2h1sA1 ALA 73 H -0.05 0.04 0.18 -0.55 8.40 8.02 2h1sA1 ALA 73 HA -0.04 0.12 0.19 -0.75 4.34 3.85 2h1sA1 ALA 73 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.42 2h1sA1 ASN 74 H -0.11 0.00 -0.18 -0.55 8.53 7.69 2h1sA1 ASN 74 HA -0.19 0.01 0.41 -0.75 4.76 4.23 2h1sA1 ASN 74 HB2 -0.26 0.03 -0.31 -0.04 2.88 2.30 2h1sA1 ASN 74 HB3 -0.90 0.04 -0.29 -0.04 2.79 1.60 2h1sA1 ASN 74 HD21 -0.05 -0.14 0.08 -0.04 7.03 6.87 2h1sA1 ASN 74 HD22 -0.18 0.59 0.17 -0.04 7.74 8.27 2h1sA1 LEU 75 H -0.09 0.20 -0.41 -0.55 8.37 7.53 2h1sA1 LEU 75 HA -0.03 0.07 0.27 -0.75 4.35 3.90 2h1sA1 LEU 75 HB2 -0.04 0.04 0.01 -0.04 1.64 1.61 2h1sA1 LEU 75 HB3 -0.03 -0.03 0.06 -0.04 1.64 1.61 2h1sA1 LEU 75 HG -0.00 -0.09 -0.29 -0.04 1.64 1.22 2h1sA1 LEU 75 HD13 0.02 0.01 -0.32 -0.04 0.93 0.59 2h1sA1 LEU 75 HD23 -0.01 -0.05 -0.12 -0.04 0.89 0.67 2h1sA1 LYS 76 H 0.02 0.57 0.44 -0.55 8.42 8.90 2h1sA1 LYS 76 HA 0.01 0.20 0.99 -0.75 4.32 4.76 2h1sA1 LYS 76 HB2 0.03 -0.09 0.19 -0.04 1.87 1.95 2h1sA1 LYS 76 HB3 0.03 0.04 0.10 -0.04 1.79 1.92 2h1sA1 LYS 76 HG2 0.10 0.14 0.23 -0.04 1.46 1.88 2h1sA1 LYS 76 HG3 0.06 -0.00 0.06 -0.04 1.46 1.54 2h1sA1 LYS 76 HD2 0.05 0.09 0.01 -0.04 1.69 1.79 2h1sA1 LYS 76 HD3 0.05 -0.08 0.08 -0.04 1.68 1.68 2h1sA1 LYS 76 HE2 0.15 -0.02 0.10 -0.04 2.99 3.17 2h1sA1 LYS 76 HE3 0.10 -0.04 0.12 -0.04 2.99 3.13 2h1sA1 VAL 77 H 0.03 0.29 0.20 -0.55 8.24 8.21 2h1sA1 VAL 77 HA 0.02 0.23 0.90 -0.75 4.13 4.53 2h1sA1 VAL 77 HB 0.03 0.09 -0.19 -0.04 2.12 2.01 2h1sA1 VAL 77 HG13 0.05 0.01 0.02 -0.04 0.97 1.00 2h1sA1 VAL 77 HG23 0.03 -0.03 -0.29 -0.04 0.95 0.63 2h1sA1 ILE 78 H 0.02 0.67 0.27 -0.55 8.25 8.66 2h1sA1 ILE 78 HA 0.04 0.24 1.02 -0.75 4.18 4.73 2h1sA1 ILE 78 HB 0.00 -0.02 0.10 -0.04 1.89 1.92 2h1sA1 ILE 78 HG12 0.02 -0.02 -0.05 -0.04 1.49 1.40 2h1sA1 ILE 78 HG13 0.01 0.02 -0.33 -0.04 1.21 0.87 2h1sA1 ILE 78 HG23 0.02 -0.03 -0.15 -0.04 0.93 0.74 2h1sA1 ILE 78 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.69 2h1sA1 SER 79 H 0.05 0.73 0.34 -0.55 8.46 9.03 2h1sA1 SER 79 HA 0.06 0.06 1.01 -0.75 4.49 4.87 2h1sA1 SER 79 HB2 0.04 0.01 -0.09 -0.04 3.95 3.87 2h1sA1 SER 79 HB3 0.04 -0.07 0.23 -0.04 3.93 4.09 2h1sA1 THR 80 H 0.10 0.82 0.25 -0.55 8.28 8.91 2h1sA1 THR 80 HA 0.11 0.26 0.91 -0.75 4.39 4.92 2h1sA1 THR 80 HB 0.19 -0.07 -0.13 -0.04 4.32 4.26 2h1sA1 THR 80 HG23 0.17 0.08 -0.06 -0.04 1.22 1.37 2h1sA1 SER 82 HA 0.01 -0.05 0.33 -0.75 4.49 4.02 2h1sA1 SER 82 HB2 0.04 -0.22 0.13 -0.04 3.95 3.87 2h1sA1 SER 82 HB3 -0.03 -0.07 0.18 -0.04 3.93 3.97 2h1sA1 VAL 83 H 0.05 0.02 0.14 -0.55 8.24 7.89 2h1sA1 VAL 83 HA 0.07 0.09 0.55 -0.75 4.13 4.09 2h1sA1 VAL 83 HB -0.02 0.15 -0.03 -0.04 2.12 2.18 2h1sA1 VAL 83 HG13 0.05 -0.02 -0.05 -0.04 0.97 0.91 2h1sA1 VAL 83 HG23 0.01 -0.03 -0.03 -0.04 0.95 0.85 2h1sA1 GLY 84 H 0.11 -0.02 0.05 -0.55 8.43 8.02 2h1sA1 GLY 84 HA2 0.12 0.03 0.51 -0.51 4.01 4.16 2h1sA1 GLY 84 HA3 0.12 0.01 0.30 -0.51 4.01 3.93 2h1sA1 ILE 85 H 0.08 -0.03 0.22 -0.55 8.25 7.97 2h1sA1 ILE 85 HA -0.01 0.31 0.89 -0.75 4.18 4.62 2h1sA1 ILE 85 HB -0.11 -0.01 0.07 -0.04 1.89 1.80 2h1sA1 ILE 85 HG12 -0.14 0.10 -0.05 -0.04 1.49 1.36 2h1sA1 ILE 85 HG13 0.00 -0.16 0.08 -0.04 1.21 1.10 2h1sA1 ILE 85 HG23 -0.08 0.06 -0.25 -0.04 0.93 0.62 2h1sA1 ILE 85 HD13 -0.05 0.00 -0.09 -0.04 0.88 0.70 2h1sA1 ASP 86 H 0.09 -0.08 0.15 -0.55 8.40 8.02 2h1sA1 ASP 86 HA 0.02 0.13 0.42 -0.75 4.63 4.44 2h1sA1 ASP 86 HB2 0.03 0.05 0.11 -0.04 2.71 2.86 2h1sA1 ASP 86 HB3 0.03 0.07 0.20 -0.04 2.70 2.95 2h1sA1 HIS 87 H 0.22 0.00 -0.74 -0.55 8.41 7.35 2h1sA1 HIS 87 HA 0.03 0.11 0.68 -0.75 4.63 4.70 2h1sA1 HIS 87 HB2 0.06 0.16 0.07 -0.04 3.26 3.51 2h1sA1 HIS 87 HB3 0.01 -0.00 -0.01 -0.04 3.20 3.15 2h1sA1 HIS 87 HD2 0.04 0.20 -0.10 -0.04 6.97 7.06 2h1sA1 HIS 87 HE1 0.04 0.35 -0.05 -0.04 7.75 8.05 2h1sA1 LEU 88 H -0.21 0.64 -0.03 -0.55 8.37 8.23 2h1sA1 LEU 88 HA -0.08 0.25 0.98 -0.75 4.35 4.74 2h1sA1 LEU 88 HB2 -0.18 0.03 0.09 -0.04 1.64 1.55 2h1sA1 LEU 88 HB3 -0.12 0.00 -0.07 -0.04 1.64 1.42 2h1sA1 LEU 88 HG -0.73 -0.09 -0.11 -0.04 1.64 0.68 2h1sA1 LEU 88 HD13 -0.13 0.01 -0.08 -0.04 0.93 0.69 2h1sA1 LEU 88 HD23 -0.12 0.03 -0.12 -0.04 0.89 0.63 2h1sA1 ALA 89 H -0.04 0.64 0.20 -0.55 8.40 8.65 2h1sA1 ALA 89 HA -0.01 0.08 0.74 -0.75 4.34 4.40 2h1sA1 ALA 89 HB3 -0.04 -0.01 0.17 -0.04 1.41 1.49 2h1sA1 LEU 90 H -0.03 0.35 0.02 -0.55 8.37 8.16 2h1sA1 LEU 90 HA -0.05 0.13 0.15 -0.75 4.35 3.82 2h1sA1 LEU 90 HB2 -0.04 -0.05 0.10 -0.04 1.64 1.61 2h1sA1 LEU 90 HB3 -0.05 0.05 -0.03 -0.04 1.64 1.57 2h1sA1 LEU 90 HG -0.07 0.17 -0.04 -0.04 1.64 1.66 2h1sA1 LEU 90 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 2h1sA1 LEU 90 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.70 2h1sA1 ASP 91 H -0.02 0.08 -0.07 -0.55 8.40 7.84 2h1sA1 ASP 91 HA -0.02 0.13 0.46 -0.75 4.63 4.45 2h1sA1 ASP 91 HB2 -0.01 -0.05 0.11 -0.04 2.71 2.71 2h1sA1 ASP 91 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.70 2h1sA1 GLU 92 H -0.02 0.03 -0.24 -0.55 8.60 7.82 2h1sA1 GLU 92 HA -0.02 0.08 0.40 -0.75 4.29 3.99 2h1sA1 GLU 92 HB2 -0.03 -0.06 0.08 -0.04 2.09 2.03 2h1sA1 GLU 92 HB3 -0.03 0.10 -0.08 -0.04 1.99 1.94 2h1sA1 GLU 92 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.23 2h1sA1 GLU 92 HG3 -0.03 -0.08 0.03 -0.04 2.34 2.22 2h1sA1 ILE 93 H -0.03 0.40 -0.21 -0.55 8.25 7.85 2h1sA1 ILE 93 HA -0.03 0.08 0.39 -0.75 4.18 3.87 2h1sA1 ILE 93 HB -0.04 -0.04 0.07 -0.04 1.89 1.85 2h1sA1 ILE 93 HG12 -0.03 0.06 -0.09 -0.04 1.49 1.39 2h1sA1 ILE 93 HG13 -0.04 -0.02 -0.07 -0.04 1.21 1.04 2h1sA1 ILE 93 HG23 -0.03 -0.00 -0.23 -0.04 0.93 0.63 2h1sA1 ILE 93 HD13 -0.05 -0.04 -0.19 -0.04 0.88 0.57 2h1sA1 LYS 94 H -0.03 0.61 -0.01 -0.55 8.42 8.44 2h1sA1 LYS 94 HA -0.02 0.12 0.43 -0.75 4.32 4.10 2h1sA1 LYS 94 HB2 -0.03 -0.04 0.09 -0.04 1.87 1.85 2h1sA1 LYS 94 HB3 -0.02 0.01 0.15 -0.04 1.79 1.89 2h1sA1 LYS 94 HG2 -0.02 0.01 -0.22 -0.04 1.46 1.19 2h1sA1 LYS 94 HG3 -0.02 0.03 0.02 -0.04 1.46 1.45 2h1sA1 LYS 94 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 2h1sA1 LYS 94 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.54 2h1sA1 LYS 94 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2h1sA1 LYS 94 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.97 2h1sA1 LYS 95 H -0.02 0.45 -0.15 -0.55 8.42 8.15 2h1sA1 LYS 95 HA -0.01 -0.00 0.44 -0.75 4.32 3.99 2h1sA1 LYS 95 HB2 -0.02 -0.02 0.12 -0.04 1.87 1.92 2h1sA1 LYS 95 HB3 -0.02 0.11 0.11 -0.04 1.79 1.96 2h1sA1 LYS 95 HG2 -0.01 0.05 -0.10 -0.04 1.46 1.36 2h1sA1 LYS 95 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 2h1sA1 LYS 95 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 2h1sA1 LYS 95 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.55 2h1sA1 LYS 95 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 2h1sA1 LYS 95 HE3 -0.01 0.04 -0.05 -0.04 2.99 2.93 2h1sA1 ARG 96 H -0.02 0.37 -0.28 -0.55 8.46 7.98 2h1sA1 ARG 96 HA -0.02 0.02 0.43 -0.75 4.34 4.02 2h1sA1 ARG 96 HB2 -0.02 0.06 0.14 -0.04 1.90 2.04 2h1sA1 ARG 96 HB3 -0.02 0.09 0.03 -0.04 1.80 1.85 2h1sA1 ARG 96 HG2 -0.02 0.05 -0.01 -0.04 1.67 1.65 2h1sA1 ARG 96 HG3 -0.02 -0.08 -0.02 -0.04 1.67 1.51 2h1sA1 ARG 96 HD2 -0.02 0.22 -0.06 -0.04 3.22 3.31 2h1sA1 ARG 96 HD3 -0.03 -0.01 -0.09 -0.04 3.22 3.05 2h1sA1 GLY 97 H -0.01 0.31 -0.70 -0.55 8.43 7.48 2h1sA1 GLY 97 HA2 -0.01 -0.02 0.28 -0.51 4.01 3.75 2h1sA1 GLY 97 HA3 -0.01 0.01 0.49 -0.51 4.01 3.99 2h1sA1 ILE 98 H -0.01 0.38 -0.12 -0.55 8.25 7.95 2h1sA1 ILE 98 HA -0.00 0.27 0.63 -0.75 4.18 4.32 2h1sA1 ILE 98 HB -0.02 -0.13 -0.01 -0.04 1.89 1.70 2h1sA1 ILE 98 HG12 -0.01 0.23 -0.28 -0.04 1.49 1.38 2h1sA1 ILE 98 HG13 -0.01 0.08 -0.23 -0.04 1.21 1.00 2h1sA1 ILE 98 HG23 -0.00 -0.03 -0.45 -0.04 0.93 0.41 2h1sA1 ILE 98 HD13 -0.02 -0.05 -0.10 -0.04 0.88 0.67 2h1sA1 ARG 99 H 0.01 0.78 0.32 -0.55 8.46 9.02 2h1sA1 ARG 99 HA -0.00 0.02 0.64 -0.75 4.34 4.24 2h1sA1 ARG 99 HB2 0.02 0.14 0.22 -0.04 1.90 2.23 2h1sA1 ARG 99 HB3 0.01 -0.10 0.07 -0.04 1.80 1.74 2h1sA1 ARG 99 HG2 0.00 -0.04 -0.05 -0.04 1.67 1.54 2h1sA1 ARG 99 HG3 0.01 0.17 0.10 -0.04 1.67 1.90 2h1sA1 ARG 99 HD2 0.01 -0.10 0.01 -0.04 3.22 3.10 2h1sA1 ARG 99 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 2h1sA1 VAL 100 H 0.00 0.12 0.22 -0.55 8.24 8.03 2h1sA1 VAL 100 HA 0.01 0.49 1.13 -0.75 4.13 5.01 2h1sA1 VAL 100 HB -0.05 -0.23 0.11 -0.04 2.12 1.90 2h1sA1 VAL 100 HG13 -0.04 -0.00 -0.13 -0.04 0.97 0.76 2h1sA1 VAL 100 HG23 -0.04 0.03 -0.21 -0.04 0.95 0.69 2h1sA1 GLY 101 H 0.05 0.71 0.51 -0.55 8.43 9.16 2h1sA1 GLY 101 HA2 0.13 0.18 1.09 -0.51 4.01 4.90 2h1sA1 GLY 101 HA3 0.08 0.03 0.41 -0.51 4.01 4.01 2h1sA1 TYR 102 H 0.29 0.53 0.33 -0.55 8.29 8.89 2h1sA1 TYR 102 HA 0.03 0.42 0.73 -0.75 4.56 4.99 2h1sA1 TYR 102 HB2 0.04 0.21 0.06 -0.04 3.06 3.32 2h1sA1 TYR 102 HB3 0.02 -0.10 -0.37 -0.04 2.98 2.49 2h1sA1 TYR 102 HD2 0.02 0.12 -0.09 -0.04 7.15 7.16 2h1sA1 TYR 102 HE2 0.01 0.01 -0.15 -0.04 6.85 6.68 2h1sA1 THR 103 H -0.11 0.57 0.07 -0.55 8.28 8.25 2h1sA1 THR 103 HA -0.21 0.29 1.11 -0.75 4.39 4.83 2h1sA1 THR 103 HB -0.08 -0.11 0.02 -0.04 4.32 4.12 2h1sA1 THR 103 HG23 -0.02 0.06 -0.30 -0.04 1.22 0.92 2h1sA1 PRO 104 HA -0.17 -0.01 0.55 -0.51 4.44 4.30 2h1sA1 PRO 104 HB2 -0.12 -0.03 0.06 -0.04 2.28 2.16 2h1sA1 PRO 104 HB3 -0.27 0.03 0.08 -0.04 2.02 1.82 2h1sA1 PRO 104 HG2 -0.22 0.04 -0.04 -0.04 2.03 1.77 2h1sA1 PRO 104 HG3 -0.43 0.09 -0.03 -0.04 2.03 1.62 2h1sA1 PRO 104 HD2 -0.45 0.27 0.08 -0.04 3.68 3.54 2h1sA1 PRO 104 HD3 -1.77 0.11 -0.32 -0.04 3.65 1.62 2h1sA1 ASP 105 H -0.06 0.08 0.12 -0.55 8.40 7.99 2h1sA1 ASP 105 HA -0.03 -0.05 0.43 -0.75 4.63 4.23 2h1sA1 ASP 105 HB2 -0.06 0.26 -0.27 -0.04 2.71 2.60 2h1sA1 ASP 105 HB3 -0.03 0.05 -0.02 -0.04 2.70 2.66 2h1sA1 VAL 106 H -0.06 0.80 0.01 -0.55 8.24 8.44 2h1sA1 VAL 106 HA -0.03 0.07 0.35 -0.75 4.13 3.77 2h1sA1 VAL 106 HB -0.03 -0.01 0.09 -0.04 2.12 2.13 2h1sA1 VAL 106 HG13 -0.03 0.02 0.07 -0.04 0.97 0.99 2h1sA1 VAL 106 HG23 -0.06 0.08 -0.08 -0.04 0.95 0.85 2h1sA1 LEU 107 H -0.04 0.06 -0.48 -0.55 8.37 7.36 2h1sA1 LEU 107 HA -0.02 0.20 0.84 -0.75 4.35 4.61 2h1sA1 LEU 107 HB2 -0.02 -0.08 0.07 -0.04 1.64 1.58 2h1sA1 LEU 107 HB3 -0.02 0.14 -0.03 -0.04 1.64 1.69 2h1sA1 LEU 107 HG -0.04 0.03 -0.07 -0.04 1.64 1.52 2h1sA1 LEU 107 HD13 -0.01 -0.02 -0.25 -0.04 0.93 0.60 2h1sA1 LEU 107 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 2h1sA1 THR 108 H -0.02 0.41 -0.29 -0.55 8.28 7.83 2h1sA1 THR 108 HA -0.02 0.00 0.35 -0.75 4.39 3.97 2h1sA1 THR 108 HB -0.01 0.13 0.14 -0.04 4.32 4.53 2h1sA1 THR 108 HG23 -0.01 -0.01 -0.23 -0.04 1.22 0.92 2h1sA1 ASP 109 H -0.01 0.21 -0.13 -0.55 8.40 7.93 2h1sA1 ASP 109 HA -0.01 0.10 0.23 -0.75 4.63 4.20 2h1sA1 ASP 109 HB2 -0.01 -0.01 0.06 -0.04 2.71 2.72 2h1sA1 ASP 109 HB3 -0.00 0.06 -0.03 -0.04 2.70 2.69 2h1sA1 THR 110 H -0.01 0.09 -0.26 -0.55 8.28 7.55 2h1sA1 THR 110 HA -0.01 0.08 0.45 -0.75 4.39 4.15 2h1sA1 THR 110 HB -0.01 0.04 0.10 -0.04 4.32 4.40 2h1sA1 THR 110 HG23 -0.02 0.07 -0.11 -0.04 1.22 1.11 2h1sA1 THR 111 H -0.01 0.54 -0.18 -0.55 8.28 8.08 2h1sA1 THR 111 HA -0.01 0.17 0.38 -0.75 4.39 4.17 2h1sA1 THR 111 HB -0.01 0.03 0.09 -0.04 4.32 4.38 2h1sA1 THR 111 HG23 -0.01 -0.04 -0.06 -0.04 1.22 1.07 2h1sA1 ALA 112 H -0.02 0.58 -0.04 -0.55 8.40 8.37 2h1sA1 ALA 112 HA -0.05 -0.01 0.40 -0.75 4.34 3.93 2h1sA1 ALA 112 HB3 -0.04 0.05 -0.10 -0.04 1.41 1.28 2h1sA1 GLU 113 H -0.02 0.38 -0.46 -0.55 8.60 7.96 2h1sA1 GLU 113 HA -0.02 0.03 0.36 -0.75 4.29 3.90 2h1sA1 GLU 113 HB2 -0.00 0.02 0.09 -0.04 2.09 2.16 2h1sA1 GLU 113 HB3 -0.01 0.15 0.25 -0.04 1.99 2.35 2h1sA1 GLU 113 HG2 -0.01 -0.01 -0.29 -0.04 2.34 1.99 2h1sA1 GLU 113 HG3 0.00 -0.03 -0.00 -0.04 2.34 2.28 2h1sA1 LEU 114 H -0.02 0.72 0.07 -0.55 8.37 8.59 2h1sA1 LEU 114 HA -0.02 0.01 0.50 -0.75 4.35 4.09 2h1sA1 LEU 114 HB2 -0.02 0.18 0.16 -0.04 1.64 1.92 2h1sA1 LEU 114 HB3 -0.02 -0.01 0.19 -0.04 1.64 1.75 2h1sA1 LEU 114 HG -0.03 -0.08 0.06 -0.04 1.64 1.55 2h1sA1 LEU 114 HD13 -0.02 0.03 -0.06 -0.04 0.93 0.84 2h1sA1 LEU 114 HD23 -0.02 -0.04 -0.20 -0.04 0.89 0.59 2h1sA1 ALA 115 H -0.04 0.58 -0.31 -0.55 8.40 8.08 2h1sA1 ALA 115 HA -0.06 -0.05 0.32 -0.75 4.34 3.80 2h1sA1 ALA 115 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 2h1sA1 VAL 116 H -0.06 0.54 -0.15 -0.55 8.24 8.01 2h1sA1 VAL 116 HA -0.14 0.01 0.38 -0.75 4.13 3.63 2h1sA1 VAL 116 HB -0.07 0.08 0.13 -0.04 2.12 2.22 2h1sA1 VAL 116 HG13 -0.24 -0.00 -0.11 -0.04 0.97 0.58 2h1sA1 VAL 116 HG23 -0.11 0.04 0.02 -0.04 0.95 0.87 2h1sA1 SER 117 H -0.05 0.57 -0.10 -0.55 8.46 8.34 2h1sA1 SER 117 HA -0.04 -0.00 0.39 -0.75 4.49 4.09 2h1sA1 SER 117 HB2 -0.03 0.04 0.10 -0.04 3.95 4.02 2h1sA1 SER 117 HB3 -0.02 -0.06 0.03 -0.04 3.93 3.84 2h1sA1 LEU 118 H -0.04 0.67 -0.12 -0.55 8.37 8.33 2h1sA1 LEU 118 HA -0.03 -0.03 0.43 -0.75 4.35 3.97 2h1sA1 LEU 118 HB2 -0.04 -0.01 0.03 -0.04 1.64 1.58 2h1sA1 LEU 118 HB3 -0.05 0.13 0.06 -0.04 1.64 1.74 2h1sA1 LEU 118 HG -0.04 0.03 -0.19 -0.04 1.64 1.39 2h1sA1 LEU 118 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.77 2h1sA1 LEU 118 HD23 -0.05 -0.05 -0.40 -0.04 0.89 0.35 2h1sA1 LEU 119 H -0.07 0.62 -0.15 -0.55 8.37 8.22 2h1sA1 LEU 119 HA -0.01 -0.02 0.36 -0.75 4.35 3.93 2h1sA1 LEU 119 HB2 -0.10 0.00 0.08 -0.04 1.64 1.58 2h1sA1 LEU 119 HB3 -0.17 0.13 0.15 -0.04 1.64 1.70 2h1sA1 LEU 119 HG 0.03 -0.02 -0.01 -0.04 1.64 1.59 2h1sA1 LEU 119 HD13 -0.25 -0.02 -0.10 -0.04 0.93 0.52 2h1sA1 LEU 119 HD23 -0.48 -0.01 -0.26 -0.04 0.89 0.11 2h1sA1 LEU 120 H -0.09 0.60 -0.13 -0.55 8.37 8.21 2h1sA1 LEU 120 HA -0.06 0.05 0.32 -0.75 4.35 3.91 2h1sA1 LEU 120 HB2 -0.05 0.05 0.12 -0.04 1.64 1.73 2h1sA1 LEU 120 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.55 2h1sA1 LEU 120 HG -0.23 0.11 0.02 -0.04 1.64 1.50 2h1sA1 LEU 120 HD13 -0.07 -0.01 -0.06 -0.04 0.93 0.75 2h1sA1 LEU 120 HD23 -0.23 -0.00 -0.04 -0.04 0.89 0.58 2h1sA1 THR 121 H -0.03 0.64 -0.01 -0.55 8.28 8.33 2h1sA1 THR 121 HA -0.02 0.01 0.39 -0.75 4.39 4.01 2h1sA1 THR 121 HB -0.03 -0.10 0.08 -0.04 4.32 4.24 2h1sA1 THR 121 HG23 -0.02 0.09 0.03 -0.04 1.22 1.28 2h1sA1 THR 122 H -0.00 0.48 -0.25 -0.55 8.28 7.95 2h1sA1 THR 122 HA 0.00 0.03 0.52 -0.75 4.39 4.19 2h1sA1 THR 122 HB 0.05 0.10 0.08 -0.04 4.32 4.51 2h1sA1 THR 122 HG23 0.04 -0.02 -0.30 -0.04 1.22 0.90 2h1sA1 CYS 123 H 0.07 0.65 0.07 -0.55 8.50 8.74 2h1sA1 CYS 123 HA 0.11 0.08 0.32 -0.75 4.58 4.34 2h1sA1 CYS 123 HB2 0.34 0.19 0.21 -0.04 2.97 3.66 2h1sA1 CYS 123 HB3 0.39 -0.07 0.13 -0.04 2.97 3.38 2h1sA1 ARG 124 H 0.02 0.59 -0.08 -0.55 8.46 8.44 2h1sA1 ARG 124 HA -0.02 0.11 0.81 -0.75 4.34 4.48 2h1sA1 ARG 124 HB2 -0.01 0.11 0.09 -0.04 1.90 2.04 2h1sA1 ARG 124 HB3 -0.03 -0.06 0.13 -0.04 1.80 1.79 2h1sA1 ARG 124 HG2 0.02 0.01 -0.02 -0.04 1.67 1.64 2h1sA1 ARG 124 HG3 0.02 -0.09 0.00 -0.04 1.67 1.57 2h1sA1 ARG 124 HD2 0.02 0.12 -0.21 -0.04 3.22 3.10 2h1sA1 ARG 124 HD3 0.04 -0.09 -0.14 -0.04 3.22 2.99 2h1sA1 ARG 125 H -0.03 0.28 -0.60 -0.55 8.46 7.56 2h1sA1 ARG 125 HA -0.06 0.10 0.34 -0.75 4.34 3.96 2h1sA1 ARG 125 HB2 -0.16 0.20 -0.21 -0.04 1.90 1.69 2h1sA1 ARG 125 HB3 -0.14 -0.17 0.12 -0.04 1.80 1.57 2h1sA1 ARG 125 HG2 -0.05 0.05 -0.02 -0.04 1.67 1.61 2h1sA1 ARG 125 HG3 -0.06 0.08 -0.40 -0.04 1.67 1.25 2h1sA1 ARG 125 HD2 -0.09 0.09 -0.12 -0.04 3.22 3.05 2h1sA1 ARG 125 HD3 -0.15 0.03 -0.57 -0.04 3.22 2.48 2h1sA1 LEU 126 H -0.06 0.32 -0.04 -0.55 8.37 8.04 2h1sA1 LEU 126 HA -0.11 0.05 0.42 -0.75 4.35 3.96 2h1sA1 LEU 126 HB2 -0.04 0.03 0.17 -0.04 1.64 1.76 2h1sA1 LEU 126 HB3 -0.05 -0.06 0.01 -0.04 1.64 1.50 2h1sA1 LEU 126 HG -0.06 -0.03 0.02 -0.04 1.64 1.52 2h1sA1 LEU 126 HD13 -0.05 0.05 -0.13 -0.04 0.93 0.76 2h1sA1 LEU 126 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.78 2h1sA1 PRO 127 HA -0.04 -0.01 0.34 -0.51 4.44 4.22 2h1sA1 PRO 127 HB2 -0.04 0.11 0.06 -0.04 2.28 2.37 2h1sA1 PRO 127 HB3 -0.02 0.02 0.07 -0.04 2.02 2.04 2h1sA1 PRO 127 HG2 -0.02 0.09 -0.01 -0.04 2.03 2.05 2h1sA1 PRO 127 HG3 -0.02 -0.03 0.03 -0.04 2.03 1.96 2h1sA1 PRO 127 HD2 -0.05 0.20 -0.03 -0.04 3.68 3.76 2h1sA1 PRO 127 HD3 -0.04 0.04 0.12 -0.04 3.65 3.73 2h1sA1 GLU 128 H -0.08 0.23 -0.15 -0.55 8.60 8.06 2h1sA1 GLU 128 HA -0.06 0.00 0.48 -0.75 4.29 3.96 2h1sA1 GLU 128 HB2 -0.18 0.13 0.07 -0.04 2.09 2.07 2h1sA1 GLU 128 HB3 -0.12 -0.07 0.08 -0.04 1.99 1.84 2h1sA1 GLU 128 HG2 -0.05 -0.05 0.10 -0.04 2.34 2.29 2h1sA1 GLU 128 HG3 -0.07 0.01 0.12 -0.04 2.34 2.36 2h1sA1 ALA 129 H -0.17 0.51 -0.20 -0.55 8.40 8.00 2h1sA1 ALA 129 HA -0.35 -0.03 0.36 -0.75 4.34 3.56 2h1sA1 ALA 129 HB3 -0.28 0.02 0.15 -0.04 1.41 1.26 2h1sA1 ILE 130 H -0.10 0.88 0.09 -0.55 8.25 8.57 2h1sA1 ILE 130 HA -0.06 -0.03 0.35 -0.75 4.18 3.68 2h1sA1 ILE 130 HB -0.04 0.15 0.15 -0.04 1.89 2.12 2h1sA1 ILE 130 HG12 -0.04 -0.05 0.03 -0.04 1.49 1.38 2h1sA1 ILE 130 HG13 -0.06 0.16 0.02 -0.04 1.21 1.28 2h1sA1 ILE 130 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.74 2h1sA1 ILE 130 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.71 2h1sA1 GLU 131 H -0.04 0.56 -0.18 -0.55 8.60 8.40 2h1sA1 GLU 131 HA 0.02 -0.03 0.47 -0.75 4.29 4.00 2h1sA1 GLU 131 HB2 0.00 -0.02 0.11 -0.04 2.09 2.14 2h1sA1 GLU 131 HB3 -0.01 0.18 0.18 -0.04 1.99 2.29 2h1sA1 GLU 131 HG2 0.02 0.01 -0.00 -0.04 2.34 2.33 2h1sA1 GLU 131 HG3 0.03 -0.02 -0.16 -0.04 2.34 2.16 2h1sA1 GLU 132 H -0.02 0.58 -0.14 -0.55 8.60 8.47 2h1sA1 GLU 132 HA 0.15 -0.02 0.41 -0.75 4.29 4.07 2h1sA1 GLU 132 HB2 -0.00 0.19 0.18 -0.04 2.09 2.41 2h1sA1 GLU 132 HB3 0.49 -0.12 -0.03 -0.04 1.99 2.28 2h1sA1 GLU 132 HG2 -0.03 0.23 0.04 -0.04 2.34 2.54 2h1sA1 GLU 132 HG3 0.13 -0.04 -0.02 -0.04 2.34 2.37 2h1sA1 VAL 133 H 0.05 0.49 -0.19 -0.55 8.24 8.04 2h1sA1 VAL 133 HA 0.40 -0.01 0.49 -0.75 4.13 4.26 2h1sA1 VAL 133 HB 0.06 0.27 0.20 -0.04 2.12 2.62 2h1sA1 VAL 133 HG13 0.25 -0.02 -0.14 -0.04 0.97 1.02 2h1sA1 VAL 133 HG23 -0.14 0.04 0.04 -0.04 0.95 0.84 2h1sA1 LYS 134 H 0.08 0.43 -0.01 -0.55 8.42 8.37 2h1sA1 LYS 134 HA 0.09 0.02 0.42 -0.75 4.32 4.09 2h1sA1 LYS 134 HB2 0.05 0.07 0.18 -0.04 1.87 2.13 2h1sA1 LYS 134 HB3 0.05 -0.04 0.03 -0.04 1.79 1.79 2h1sA1 LYS 134 HG2 0.05 -0.05 0.05 -0.04 1.46 1.47 2h1sA1 LYS 134 HG3 0.05 0.07 0.07 -0.04 1.46 1.61 2h1sA1 LYS 134 HD2 0.03 0.01 -0.05 -0.04 1.69 1.63 2h1sA1 LYS 134 HD3 0.03 -0.03 0.00 -0.04 1.68 1.64 2h1sA1 LYS 134 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.94 2h1sA1 LYS 134 HE3 0.02 0.01 -0.02 -0.04 2.99 2.97 2h1sA1 ASN 135 H 0.10 0.37 -0.29 -0.55 8.53 8.17 2h1sA1 ASN 135 HA 0.06 0.16 0.67 -0.75 4.76 4.90 2h1sA1 ASN 135 HB2 0.05 -0.05 0.13 -0.04 2.88 2.98 2h1sA1 ASN 135 HB3 0.06 -0.00 0.04 -0.04 2.79 2.84 2h1sA1 ASN 135 HD21 0.08 -0.04 -0.09 -0.04 7.03 6.94 2h1sA1 ASN 135 HD22 0.05 -0.03 -0.04 -0.04 7.74 7.68 2h1sA1 GLY 136 H 0.14 0.30 -0.23 -0.55 8.43 8.10 2h1sA1 GLY 136 HA2 0.09 0.06 0.30 -0.51 4.01 3.95 2h1sA1 GLY 136 HA3 0.06 0.08 0.45 -0.51 4.01 4.10 2h1sA1 GLY 137 H 0.17 0.16 -0.13 -0.55 8.43 8.08 2h1sA1 GLY 137 HA2 0.11 0.03 0.38 -0.51 4.01 4.03 2h1sA1 GLY 137 HA3 0.24 -0.03 0.30 -0.51 4.01 4.01 2h1sA1 TRP 138 H 0.38 0.26 -0.19 -0.55 7.97 7.88 2h1sA1 TRP 138 HA -0.15 -0.01 0.48 -0.75 4.62 4.18 2h1sA1 TRP 138 HB2 0.27 -0.03 -0.14 -0.04 3.23 3.30 2h1sA1 TRP 138 HB3 0.10 0.03 0.08 -0.04 3.23 3.40 2h1sA1 TRP 138 HD1 -0.11 -0.07 0.09 -0.04 7.22 7.10 2h1sA1 TRP 138 HE1 0.15 0.03 -0.23 -0.04 10.20 10.12 2h1sA1 TRP 138 HE3 0.09 0.03 0.01 -0.04 7.59 7.68 2h1sA1 TRP 138 HZ2 0.13 -0.03 -0.09 -0.04 7.44 7.40 2h1sA1 TRP 138 HZ3 0.07 -0.01 -0.03 -0.04 7.13 7.12 2h1sA1 TRP 138 HH2 0.08 -0.03 -0.05 -0.04 7.19 7.15 2h1sA1 THR 139 H -0.10 0.03 0.25 -0.55 8.28 7.91 2h1sA1 THR 139 HA -0.20 0.21 0.90 -0.75 4.39 4.55 2h1sA1 THR 139 HB -0.12 -0.05 0.04 -0.04 4.32 4.15 2h1sA1 THR 139 HG23 -0.08 0.04 -0.15 -0.04 1.22 0.99 2h1sA1 SER 140 H -0.04 0.13 0.17 -0.55 8.46 8.17 2h1sA1 SER 140 HA -0.03 0.09 0.34 -0.75 4.49 4.14 2h1sA1 SER 140 HB2 -0.02 0.12 0.01 -0.04 3.95 4.01 2h1sA1 SER 140 HB3 -0.01 -0.01 -0.12 -0.04 3.93 3.75 2h1sA1 TRP 141 H 0.37 0.12 0.15 -0.55 7.97 8.06 2h1sA1 TRP 141 HA 0.27 0.14 0.79 -0.75 4.62 5.07 2h1sA1 TRP 141 HB2 0.17 0.00 0.12 -0.04 3.23 3.48 2h1sA1 TRP 141 HB3 0.09 -0.02 0.12 -0.04 3.23 3.38 2h1sA1 TRP 141 HD1 0.14 0.00 0.02 -0.04 7.22 7.34 2h1sA1 TRP 141 HE1 0.07 0.02 -0.02 -0.04 10.20 10.23 2h1sA1 TRP 141 HE3 0.06 -0.03 -0.32 -0.04 7.59 7.26 2h1sA1 TRP 141 HZ2 0.05 0.03 -0.04 -0.04 7.44 7.44 2h1sA1 TRP 141 HZ3 0.04 -0.03 -0.08 -0.04 7.13 7.03 2h1sA1 TRP 141 HH2 0.04 0.01 -0.03 -0.04 7.19 7.17 2h1sA1 LYS 142 H -0.49 0.28 0.09 -0.55 8.42 7.75 2h1sA1 LYS 142 HA -0.11 0.20 0.81 -0.75 4.32 4.46 2h1sA1 LYS 142 HB2 -0.11 0.03 0.08 -0.04 1.87 1.83 2h1sA1 LYS 142 HB3 -0.16 -0.07 -0.04 -0.04 1.79 1.48 2h1sA1 LYS 142 HG2 -0.22 0.05 -0.10 -0.04 1.46 1.15 2h1sA1 LYS 142 HG3 -0.33 -0.02 -0.43 -0.04 1.46 0.64 2h1sA1 LYS 142 HD2 -1.73 0.01 -0.04 -0.04 1.69 -0.10 2h1sA1 LYS 142 HD3 -0.56 -0.01 -0.04 -0.04 1.68 1.03 2h1sA1 LYS 142 HE2 -0.47 -0.10 -0.03 -0.04 2.99 2.35 2h1sA1 LYS 142 HE3 -1.00 0.10 0.04 -0.04 2.99 2.08 2h1sA1 PRO 143 HA -0.62 0.11 0.30 -0.51 4.44 3.72 2h1sA1 PRO 143 HB2 0.04 0.06 0.00 -0.04 2.28 2.34 2h1sA1 PRO 143 HB3 0.23 0.02 0.09 -0.04 2.02 2.31 2h1sA1 PRO 143 HG2 0.02 0.04 0.07 -0.04 2.03 2.11 2h1sA1 PRO 143 HG3 0.13 0.04 0.07 -0.04 2.03 2.23 2h1sA1 PRO 143 HD2 -0.05 0.09 0.19 -0.04 3.68 3.87 2h1sA1 PRO 143 HD3 0.11 0.18 0.16 -0.04 3.65 4.06 2h1sA1 LEU 144 H -0.07 0.05 -0.25 -0.55 8.37 7.54 2h1sA1 LEU 144 HA -0.03 0.21 0.59 -0.75 4.35 4.37 2h1sA1 LEU 144 HB2 0.01 -0.03 0.00 -0.04 1.64 1.59 2h1sA1 LEU 144 HB3 0.02 0.03 0.13 -0.04 1.64 1.78 2h1sA1 LEU 144 HG -0.00 -0.08 -0.12 -0.04 1.64 1.40 2h1sA1 LEU 144 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 2h1sA1 LEU 144 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 2h1sA1 TRP 145 H 0.03 0.37 -0.28 -0.55 7.97 7.53 2h1sA1 TRP 145 HA -0.11 0.11 0.57 -0.75 4.62 4.44 2h1sA1 TRP 145 HB2 -0.13 -0.11 -0.09 -0.04 3.23 2.86 2h1sA1 TRP 145 HB3 -0.21 0.09 0.07 -0.04 3.23 3.14 2h1sA1 TRP 145 HD1 -0.05 0.01 0.00 -0.04 7.22 7.14 2h1sA1 TRP 145 HE1 -0.02 0.01 -0.02 -0.04 10.20 10.13 2h1sA1 TRP 145 HE3 -0.20 -0.02 -0.01 -0.04 7.59 7.33 2h1sA1 TRP 145 HZ2 0.01 -0.02 -0.14 -0.04 7.44 7.25 2h1sA1 TRP 145 HZ3 -0.30 0.00 0.00 -0.04 7.13 6.80 2h1sA1 TRP 145 HH2 -0.10 -0.04 -0.11 -0.04 7.19 6.90 2h1sA1 LEU 146 H -0.38 0.14 0.16 -0.55 8.37 7.75 2h1sA1 LEU 146 HA -0.40 0.06 0.28 -0.75 4.35 3.55 2h1sA1 LEU 146 HB2 -0.93 -0.00 -0.34 -0.04 1.64 0.33 2h1sA1 LEU 146 HB3 -0.49 0.07 0.21 -0.04 1.64 1.38 2h1sA1 LEU 146 HG -1.03 -0.04 -0.01 -0.04 1.64 0.52 2h1sA1 LEU 146 HD13 -1.42 -0.01 -0.05 -0.04 0.93 -0.60 2h1sA1 LEU 146 HD23 -0.39 0.01 -0.02 -0.04 0.89 0.45 2h1sA1 CYS 147 H -0.16 0.03 -0.36 -0.55 8.50 7.46 2h1sA1 CYS 147 HA -0.15 0.07 0.69 -0.75 4.58 4.44 2h1sA1 CYS 147 HB2 -0.15 -0.03 0.02 -0.04 2.97 2.77 2h1sA1 CYS 147 HB3 -0.17 0.09 0.03 -0.04 2.97 2.88 2h1sA1 GLY 148 H -0.14 0.07 0.14 -0.55 8.43 7.95 2h1sA1 GLY 148 HA2 -0.21 0.16 0.76 -0.51 4.01 4.21 2h1sA1 GLY 148 HA3 -0.07 0.36 0.48 -0.51 4.01 4.27 2h1sA1 TYR 149 H 0.14 0.39 0.24 -0.55 8.29 8.51 2h1sA1 TYR 149 HA 0.04 0.09 0.93 -0.75 4.56 4.86 2h1sA1 TYR 149 HB2 -0.04 0.01 0.15 -0.04 3.06 3.15 2h1sA1 TYR 149 HB3 -0.01 0.04 0.07 -0.04 2.98 3.04 2h1sA1 TYR 149 HD2 -0.04 -0.03 0.03 -0.04 7.15 7.08 2h1sA1 TYR 149 HE2 -0.04 -0.02 -0.00 -0.04 6.85 6.74 2h1sA1 GLY 150 H 0.20 0.13 0.13 -0.55 8.43 8.35 2h1sA1 GLY 150 HA2 0.19 0.19 0.72 -0.51 4.01 4.60 2h1sA1 GLY 150 HA3 0.13 -0.04 0.29 -0.51 4.01 3.88 2h1sA1 LEU 151 H 0.07 0.12 0.13 -0.55 8.37 8.14 2h1sA1 LEU 151 HA 0.11 0.16 0.35 -0.75 4.35 4.21 2h1sA1 LEU 151 HB2 0.02 0.05 0.04 -0.04 1.64 1.71 2h1sA1 LEU 151 HB3 -0.07 -0.03 -0.09 -0.04 1.64 1.41 2h1sA1 LEU 151 HG -0.65 0.01 -0.16 -0.04 1.64 0.79 2h1sA1 LEU 151 HD13 -0.50 0.00 -0.03 -0.04 0.93 0.36 2h1sA1 LEU 151 HD23 -0.63 -0.00 -0.11 -0.04 0.89 0.10 2h1sA1 THR 152 H 0.09 -0.04 -0.10 -0.55 8.28 7.69 2h1sA1 THR 152 HA 0.05 0.14 0.48 -0.75 4.39 4.30 2h1sA1 THR 152 HB 0.06 -0.03 0.09 -0.04 4.32 4.39 2h1sA1 THR 152 HG23 0.03 0.00 -0.04 -0.04 1.22 1.18 2h1sA1 GLN 153 H 0.02 0.44 0.30 -0.55 8.47 8.69 2h1sA1 GLN 153 HA 0.00 0.07 0.43 -0.75 4.36 4.11 2h1sA1 GLN 153 HB2 0.03 0.12 -0.10 -0.04 2.15 2.16 2h1sA1 GLN 153 HB3 0.02 -0.04 0.24 -0.04 2.02 2.19 2h1sA1 GLN 153 HG2 0.01 -0.00 0.08 -0.04 2.40 2.45 2h1sA1 GLN 153 HG3 0.02 -0.03 -0.01 -0.04 2.39 2.33 2h1sA1 GLN 153 HE21 0.02 -0.04 0.00 -0.04 6.97 6.91 2h1sA1 GLN 153 HE22 0.01 0.00 0.02 -0.04 7.69 7.69 2h1sA1 SER 154 H 0.04 0.56 -0.51 -0.55 8.46 8.00 2h1sA1 SER 154 HA 0.06 0.11 0.47 -0.75 4.49 4.38 2h1sA1 SER 154 HB2 0.29 -0.04 -0.00 -0.04 3.95 4.16 2h1sA1 SER 154 HB3 0.23 0.11 -0.02 -0.04 3.93 4.21 2h1sA1 THR 155 H 0.04 0.18 0.25 -0.55 8.28 8.20 2h1sA1 THR 155 HA -0.06 0.22 0.95 -0.75 4.39 4.75 2h1sA1 THR 155 HB -0.00 0.13 0.25 -0.04 4.32 4.66 2h1sA1 THR 155 HG23 0.02 -0.02 -0.27 -0.04 1.22 0.90 2h1sA1 VAL 156 H -0.10 0.60 0.27 -0.55 8.24 8.46 2h1sA1 VAL 156 HA 0.16 0.17 1.05 -0.75 4.13 4.76 2h1sA1 VAL 156 HB 0.01 -0.01 0.10 -0.04 2.12 2.18 2h1sA1 VAL 156 HG13 0.21 -0.02 -0.23 -0.04 0.97 0.89 2h1sA1 VAL 156 HG23 -0.01 0.00 -0.17 -0.04 0.95 0.73 2h1sA1 GLY 157 H 0.14 0.96 0.40 -0.55 8.43 9.39 2h1sA1 GLY 157 HA2 0.14 0.16 0.97 -0.51 4.01 4.77 2h1sA1 GLY 157 HA3 0.11 0.05 0.33 -0.51 4.01 3.99 2h1sA1 ILE 158 H 0.15 0.77 0.35 -0.55 8.25 8.98 2h1sA1 ILE 158 HA 0.07 0.26 1.02 -0.75 4.18 4.77 2h1sA1 ILE 158 HB 0.06 0.02 0.09 -0.04 1.89 2.02 2h1sA1 ILE 158 HG12 -0.00 0.00 -0.09 -0.04 1.49 1.36 2h1sA1 ILE 158 HG13 0.10 -0.01 -0.45 -0.04 1.21 0.81 2h1sA1 ILE 158 HG23 -0.02 -0.05 -0.24 -0.04 0.93 0.58 2h1sA1 ILE 158 HD13 -0.17 0.01 -0.10 -0.04 0.88 0.57 2h1sA1 ILE 159 H 0.05 0.66 0.26 -0.55 8.25 8.68 2h1sA1 ILE 159 HA 0.08 0.06 0.87 -0.75 4.18 4.44 2h1sA1 ILE 159 HB 0.02 -0.07 0.20 -0.04 1.89 1.99 2h1sA1 ILE 159 HG12 0.07 -0.01 -0.09 -0.04 1.49 1.42 2h1sA1 ILE 159 HG13 0.12 0.04 -0.26 -0.04 1.21 1.07 2h1sA1 ILE 159 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.76 2h1sA1 ILE 159 HD13 0.03 0.01 -0.12 -0.04 0.88 0.76 2h1sA1 GLY 160 H 0.13 0.54 0.18 -0.55 8.43 8.73 2h1sA1 GLY 160 HA2 0.09 -0.03 0.41 -0.51 4.01 3.98 2h1sA1 GLY 160 HA3 0.05 0.09 0.61 -0.51 4.01 4.24 2h1sA1 LEU 161 H 0.14 0.19 0.03 -0.55 8.37 8.18 2h1sA1 LEU 161 HA -0.04 0.14 0.70 -0.75 4.35 4.39 2h1sA1 LEU 161 HB2 -0.01 0.05 -0.05 -0.04 1.64 1.59 2h1sA1 LEU 161 HB3 -0.11 -0.02 0.11 -0.04 1.64 1.58 2h1sA1 LEU 161 HG -0.16 -0.01 -0.03 -0.04 1.64 1.40 2h1sA1 LEU 161 HD13 -0.25 0.00 -0.21 -0.04 0.93 0.43 2h1sA1 LEU 161 HD23 -0.81 0.01 -0.12 -0.04 0.89 -0.07 2h1sA1 GLY 162 H 0.00 0.26 -0.40 -0.55 8.43 7.75 2h1sA1 GLY 162 HA2 0.01 0.25 0.72 -0.51 4.01 4.48 2h1sA1 GLY 162 HA3 0.01 0.01 0.33 -0.51 4.01 3.85 2h1sA1 ARG 163 H 0.01 0.17 0.13 -0.55 8.46 8.22 2h1sA1 ARG 163 HA 0.00 0.15 0.27 -0.75 4.34 4.01 2h1sA1 ARG 163 HB2 0.00 -0.06 0.18 -0.04 1.90 1.98 2h1sA1 ARG 163 HB3 -0.00 0.04 0.06 -0.04 1.80 1.85 2h1sA1 ARG 163 HG2 0.01 -0.02 0.09 -0.04 1.67 1.71 2h1sA1 ARG 163 HG3 0.00 0.03 0.07 -0.04 1.67 1.73 2h1sA1 ARG 163 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 2h1sA1 ARG 163 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 2h1sA1 ILE 164 H -0.01 0.05 -0.13 -0.55 8.25 7.62 2h1sA1 ILE 164 HA -0.03 0.11 0.36 -0.75 4.18 3.87 2h1sA1 ILE 164 HB -0.01 0.03 0.04 -0.04 1.89 1.91 2h1sA1 ILE 164 HG12 -0.01 0.06 0.03 -0.04 1.49 1.53 2h1sA1 ILE 164 HG13 -0.01 -0.13 0.02 -0.04 1.21 1.05 2h1sA1 ILE 164 HG23 -0.03 0.03 -0.18 -0.04 0.93 0.71 2h1sA1 ILE 164 HD13 0.00 0.02 -0.06 -0.04 0.88 0.80 2h1sA1 GLY 165 H -0.04 0.03 -0.25 -0.55 8.43 7.62 2h1sA1 GLY 165 HA2 -0.09 0.06 0.37 -0.51 4.01 3.84 2h1sA1 GLY 165 HA3 -0.08 0.16 0.35 -0.51 4.01 3.93 2h1sA1 GLN 166 H -0.09 0.64 -0.12 -0.55 8.47 8.36 2h1sA1 GLN 166 HA -0.37 0.04 0.41 -0.75 4.36 3.69 2h1sA1 GLN 166 HB2 0.00 0.10 0.05 -0.04 2.15 2.26 2h1sA1 GLN 166 HB3 0.14 -0.00 -0.08 -0.04 2.02 2.04 2h1sA1 GLN 166 HG2 0.20 0.11 -0.02 -0.04 2.40 2.66 2h1sA1 GLN 166 HG3 -0.02 -0.05 -0.12 -0.04 2.39 2.16 2h1sA1 GLN 166 HE21 -0.00 -0.16 -0.10 -0.04 6.97 6.67 2h1sA1 GLN 166 HE22 -0.02 0.51 -0.13 -0.04 7.69 8.00 2h1sA1 ALA 167 H -0.06 0.42 -0.32 -0.55 8.40 7.88 2h1sA1 ALA 167 HA -0.02 0.06 0.49 -0.75 4.34 4.12 2h1sA1 ALA 167 HB3 -0.02 -0.00 0.03 -0.04 1.41 1.38 2h1sA1 ILE 168 H -0.14 0.32 -0.29 -0.55 8.25 7.58 2h1sA1 ILE 168 HA -0.10 0.09 0.65 -0.75 4.18 4.07 2h1sA1 ILE 168 HB -0.14 0.10 0.20 -0.04 1.89 2.01 2h1sA1 ILE 168 HG12 -0.08 0.06 0.07 -0.04 1.49 1.50 2h1sA1 ILE 168 HG13 -0.08 0.04 0.04 -0.04 1.21 1.18 2h1sA1 ILE 168 HG23 -0.10 -0.01 -0.17 -0.04 0.93 0.61 2h1sA1 ILE 168 HD13 -0.07 -0.04 -0.13 -0.04 0.88 0.61 2h1sA1 ALA 169 H -0.43 0.66 0.05 -0.55 8.40 8.13 2h1sA1 ALA 169 HA -0.63 0.02 0.30 -0.75 4.34 3.27 2h1sA1 ALA 169 HB3 -1.63 0.03 0.06 -0.04 1.41 -0.18 2h1sA1 ARG 170 H -0.31 0.44 -0.28 -0.55 8.46 7.75 2h1sA1 ARG 170 HA 0.19 0.04 0.33 -0.75 4.34 4.14 2h1sA1 ARG 170 HB2 0.27 0.04 0.08 -0.04 1.90 2.25 2h1sA1 ARG 170 HB3 0.03 0.03 0.08 -0.04 1.80 1.90 2h1sA1 ARG 170 HG2 0.08 0.02 -0.19 -0.04 1.67 1.53 2h1sA1 ARG 170 HG3 0.13 -0.00 0.01 -0.04 1.67 1.77 2h1sA1 ARG 170 HD2 0.05 -0.03 -0.03 -0.04 3.22 3.17 2h1sA1 ARG 170 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.17 2h1sA1 ARG 171 H -0.03 0.32 -0.32 -0.55 8.46 7.88 2h1sA1 ARG 171 HA 0.10 0.06 0.58 -0.75 4.34 4.33 2h1sA1 ARG 171 HB2 -0.02 0.10 0.14 -0.04 1.90 2.08 2h1sA1 ARG 171 HB3 0.06 -0.05 0.03 -0.04 1.80 1.79 2h1sA1 ARG 171 HG2 0.05 -0.05 0.01 -0.04 1.67 1.64 2h1sA1 ARG 171 HG3 0.04 -0.05 -0.04 -0.04 1.67 1.58 2h1sA1 ARG 171 HD2 -0.02 0.13 -0.03 -0.04 3.22 3.25 2h1sA1 ARG 171 HD3 0.00 -0.08 -0.08 -0.04 3.22 3.01 2h1sA1 LEU 172 H 0.01 0.44 -0.24 -0.55 8.37 8.04 2h1sA1 LEU 172 HA -0.03 0.04 0.47 -0.75 4.35 4.07 2h1sA1 LEU 172 HB2 0.18 0.08 0.06 -0.04 1.64 1.92 2h1sA1 LEU 172 HB3 0.13 -0.06 -0.05 -0.04 1.64 1.62 2h1sA1 LEU 172 HG -0.11 0.07 -0.07 -0.04 1.64 1.48 2h1sA1 LEU 172 HD13 -0.04 -0.03 -0.15 -0.04 0.93 0.67 2h1sA1 LEU 172 HD23 -0.44 -0.01 -0.07 -0.04 0.89 0.33 2h1sA1 LYS 173 H 0.27 0.44 -0.15 -0.55 8.42 8.42 2h1sA1 LYS 173 HA 0.32 -0.01 0.29 -0.75 4.32 4.16 2h1sA1 LYS 173 HB2 0.44 0.03 0.09 -0.04 1.87 2.38 2h1sA1 LYS 173 HB3 0.23 0.10 0.11 -0.04 1.79 2.19 2h1sA1 LYS 173 HG2 0.18 -0.04 -0.15 -0.04 1.46 1.41 2h1sA1 LYS 173 HG3 0.30 0.03 0.01 -0.04 1.46 1.77 2h1sA1 LYS 173 HD2 0.33 0.01 0.00 -0.04 1.69 2.00 2h1sA1 LYS 173 HD3 0.21 -0.01 0.01 -0.04 1.68 1.85 2h1sA1 LYS 173 HE2 0.09 -0.01 0.02 -0.04 2.99 3.06 2h1sA1 LYS 173 HE3 0.11 -0.05 -0.02 -0.04 2.99 2.98 2h1sA1 PRO 174 HA 0.06 0.08 0.47 -0.51 4.44 4.54 2h1sA1 PRO 174 HB2 -0.08 0.03 -0.03 -0.04 2.28 2.17 2h1sA1 PRO 174 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 2h1sA1 PRO 174 HG2 0.07 0.02 0.04 -0.04 2.03 2.12 2h1sA1 PRO 174 HG3 0.07 -0.02 0.04 -0.04 2.03 2.08 2h1sA1 PRO 174 HD2 0.24 0.37 -0.29 -0.04 3.68 3.96 2h1sA1 PRO 174 HD3 0.17 0.16 0.02 -0.04 3.65 3.96 2h1sA1 PHE 175 H 0.46 0.54 -0.41 -0.55 8.34 8.38 2h1sA1 PHE 175 HA -0.01 0.09 0.73 -0.75 4.62 4.68 2h1sA1 PHE 175 HB2 -0.04 0.15 0.06 -0.04 3.15 3.27 2h1sA1 PHE 175 HB3 -0.05 -0.15 0.11 -0.04 3.06 2.93 2h1sA1 PHE 175 HD2 -0.02 0.03 0.02 -0.04 7.28 7.28 2h1sA1 PHE 175 HE2 -0.02 0.06 -0.01 -0.04 7.38 7.37 2h1sA1 PHE 175 HZ -0.02 -0.06 -0.04 -0.04 7.32 7.16 2h1sA1 GLY 176 H 0.10 0.53 -0.21 -0.55 8.43 8.31 2h1sA1 GLY 176 HA2 0.03 0.04 0.22 -0.51 4.01 3.79 2h1sA1 GLY 176 HA3 0.04 0.00 0.48 -0.51 4.01 4.02 2h1sA1 VAL 177 H 0.02 0.13 -0.03 -0.55 8.24 7.82 2h1sA1 VAL 177 HA -0.11 0.10 0.47 -0.75 4.13 3.84 2h1sA1 VAL 177 HB -0.39 -0.02 -0.04 -0.04 2.12 1.64 2h1sA1 VAL 177 HG13 -0.90 -0.02 -0.27 -0.04 0.97 -0.27 2h1sA1 VAL 177 HG23 -0.11 0.01 -0.13 -0.04 0.95 0.67 2h1sA1 GLN 178 H -0.10 0.57 0.23 -0.55 8.47 8.62 2h1sA1 GLN 178 HA -0.04 0.06 0.57 -0.75 4.36 4.21 2h1sA1 GLN 178 HB2 -0.02 -0.07 0.09 -0.04 2.15 2.12 2h1sA1 GLN 178 HB3 -0.03 0.09 -0.01 -0.04 2.02 2.02 2h1sA1 GLN 178 HG2 -0.01 -0.03 -0.09 -0.04 2.40 2.22 2h1sA1 GLN 178 HG3 -0.00 -0.05 0.06 -0.04 2.39 2.36 2h1sA1 GLN 178 HE21 0.01 -0.04 0.05 -0.04 6.97 6.95 2h1sA1 GLN 178 HE22 0.00 -0.04 0.11 -0.04 7.69 7.72 2h1sA1 ARG 179 H -0.14 0.31 0.22 -0.55 8.46 8.30 2h1sA1 ARG 179 HA -0.05 0.16 0.35 -0.75 4.34 4.04 2h1sA1 ARG 179 HB2 0.05 0.04 0.14 -0.04 1.90 2.09 2h1sA1 ARG 179 HB3 0.00 0.08 -0.09 -0.04 1.80 1.76 2h1sA1 ARG 179 HG2 -0.01 -0.01 -0.03 -0.04 1.67 1.59 2h1sA1 ARG 179 HG3 0.02 -0.05 -0.25 -0.04 1.67 1.35 2h1sA1 ARG 179 HD2 0.05 0.02 -0.05 -0.04 3.22 3.19 2h1sA1 ARG 179 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 2h1sA1 PHE 180 H 0.19 0.31 0.09 -0.55 8.34 8.38 2h1sA1 PHE 180 HA 0.06 0.30 1.02 -0.75 4.62 5.25 2h1sA1 PHE 180 HB2 0.11 0.10 0.03 -0.04 3.15 3.35 2h1sA1 PHE 180 HB3 0.05 -0.07 -0.05 -0.04 3.06 2.94 2h1sA1 PHE 180 HD2 0.05 0.15 -0.01 -0.04 7.28 7.44 2h1sA1 PHE 180 HE2 0.01 -0.00 -0.07 -0.04 7.38 7.27 2h1sA1 PHE 180 HZ -0.02 -0.02 -0.14 -0.04 7.32 7.10 2h1sA1 LEU 181 H 0.23 0.73 0.44 -0.55 8.37 9.22 2h1sA1 LEU 181 HA 0.21 0.16 1.03 -0.75 4.35 4.99 2h1sA1 LEU 181 HB2 0.10 -0.04 0.04 -0.04 1.64 1.69 2h1sA1 LEU 181 HB3 0.05 -0.01 0.03 -0.04 1.64 1.67 2h1sA1 LEU 181 HG 0.08 0.00 -0.36 -0.04 1.64 1.32 2h1sA1 LEU 181 HD13 0.02 0.00 -0.17 -0.04 0.93 0.74 2h1sA1 LEU 181 HD23 0.07 0.04 -0.08 -0.04 0.89 0.88 2h1sA1 TYR 182 H 0.13 0.63 0.28 -0.55 8.29 8.78 2h1sA1 TYR 182 HA 0.06 0.32 0.82 -0.75 4.56 5.01 2h1sA1 TYR 182 HB2 0.08 -0.02 0.11 -0.04 3.06 3.19 2h1sA1 TYR 182 HB3 0.07 0.03 -0.18 -0.04 2.98 2.85 2h1sA1 TYR 182 HD2 0.16 -0.00 -0.29 -0.04 7.15 6.98 2h1sA1 TYR 182 HE2 0.16 0.07 -0.29 -0.04 6.85 6.75 2h1sA1 THR 183 H 0.12 0.39 0.38 -0.55 8.28 8.62 2h1sA1 THR 183 HA -0.39 0.23 0.86 -0.75 4.39 4.33 2h1sA1 THR 183 HB -0.11 0.07 -0.22 -0.04 4.32 4.02 2h1sA1 THR 183 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.10 2h1sA1 GLY 184 H 0.05 0.45 0.19 -0.55 8.43 8.58 2h1sA1 GLY 184 HA2 0.11 0.04 0.35 -0.51 4.01 4.00 2h1sA1 GLY 184 HA3 0.23 0.03 0.45 -0.51 4.01 4.22 2h1sA1 ARG 185 H 0.12 0.15 0.15 -0.55 8.46 8.33 2h1sA1 ARG 185 HA 0.12 0.23 0.85 -0.75 4.34 4.80 2h1sA1 ARG 185 HB2 0.06 -0.03 0.11 -0.04 1.90 1.99 2h1sA1 ARG 185 HB3 0.05 0.06 0.13 -0.04 1.80 2.00 2h1sA1 ARG 185 HG2 0.05 0.07 0.02 -0.04 1.67 1.77 2h1sA1 ARG 185 HG3 0.05 -0.08 -0.13 -0.04 1.67 1.47 2h1sA1 ARG 185 HD2 0.03 0.05 0.02 -0.04 3.22 3.27 2h1sA1 ARG 185 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 2h1sA1 GLN 186 H 0.13 0.09 -0.22 -0.55 8.47 7.92 2h1sA1 GLN 186 HA -0.16 0.17 0.68 -0.75 4.36 4.30 2h1sA1 GLN 186 HB2 -0.01 0.02 -0.44 -0.04 2.15 1.68 2h1sA1 GLN 186 HB3 -0.03 -0.08 -0.07 -0.04 2.02 1.80 2h1sA1 GLN 186 HG2 -0.08 0.17 -0.07 -0.04 2.40 2.38 2h1sA1 GLN 186 HG3 -0.09 0.03 0.07 -0.04 2.39 2.36 2h1sA1 GLN 186 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.89 2h1sA1 GLN 186 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 2h1sA1 PRO 187 HA -0.77 0.01 0.44 -0.51 4.44 3.60 2h1sA1 PRO 187 HB2 -0.22 0.03 -0.01 -0.04 2.28 2.03 2h1sA1 PRO 187 HB3 -0.29 0.04 0.07 -0.04 2.02 1.79 2h1sA1 PRO 187 HG2 -0.26 0.07 0.06 -0.04 2.03 1.87 2h1sA1 PRO 187 HG3 -0.91 0.06 0.04 -0.04 2.03 1.18 2h1sA1 PRO 187 HD2 -0.29 0.13 0.20 -0.04 3.68 3.68 2h1sA1 PRO 187 HD3 -0.61 0.16 0.10 -0.04 3.65 3.26 2h1sA1 ARG 188 H 0.28 0.14 -0.01 -0.55 8.46 8.32 2h1sA1 ARG 188 HA -0.01 0.22 0.70 -0.75 4.34 4.50 2h1sA1 ARG 188 HB2 0.06 0.02 0.02 -0.04 1.90 1.96 2h1sA1 ARG 188 HB3 -0.03 -0.12 0.15 -0.04 1.80 1.76 2h1sA1 ARG 188 HG2 -0.00 -0.05 0.03 -0.04 1.67 1.60 2h1sA1 ARG 188 HG3 -0.00 0.22 0.05 -0.04 1.67 1.90 2h1sA1 ARG 188 HD2 0.07 0.11 -0.16 -0.04 3.22 3.20 2h1sA1 ARG 188 HD3 0.04 -0.01 -0.05 -0.04 3.22 3.16 2h1sA1 PRO 189 HA 0.06 0.12 0.24 -0.51 4.44 4.34 2h1sA1 PRO 189 HB2 0.01 0.08 0.00 -0.04 2.28 2.33 2h1sA1 PRO 189 HB3 0.03 0.08 0.07 -0.04 2.02 2.16 2h1sA1 PRO 189 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 2h1sA1 PRO 189 HG3 -0.00 0.11 0.03 -0.04 2.03 2.12 2h1sA1 PRO 189 HD2 -0.02 0.17 0.03 -0.04 3.68 3.83 2h1sA1 PRO 189 HD3 -0.02 0.12 -0.16 -0.04 3.65 3.55 2h1sA1 GLU 190 H -0.01 0.14 -0.12 -0.55 8.60 8.07 2h1sA1 GLU 190 HA -0.03 0.11 0.34 -0.75 4.29 3.95 2h1sA1 GLU 190 HB2 -0.02 -0.02 0.05 -0.04 2.09 2.06 2h1sA1 GLU 190 HB3 -0.03 0.06 0.03 -0.04 1.99 2.02 2h1sA1 GLU 190 HG2 -0.02 0.05 0.02 -0.04 2.34 2.36 2h1sA1 GLU 190 HG3 -0.01 -0.08 0.07 -0.04 2.34 2.28 2h1sA1 GLU 191 H -0.03 0.10 -0.22 -0.55 8.60 7.91 2h1sA1 GLU 191 HA -0.05 0.10 0.46 -0.75 4.29 4.05 2h1sA1 GLU 191 HB2 -0.05 0.06 0.07 -0.04 2.09 2.13 2h1sA1 GLU 191 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 2h1sA1 GLU 191 HG2 -0.01 0.00 0.01 -0.04 2.34 2.30 2h1sA1 GLU 191 HG3 -0.02 0.01 -0.02 -0.04 2.34 2.27 2h1sA1 ALA 192 H -0.05 0.40 -0.20 -0.55 8.40 8.00 2h1sA1 ALA 192 HA 0.07 0.06 0.47 -0.75 4.34 4.19 2h1sA1 ALA 192 HB3 -0.07 0.00 -0.02 -0.04 1.41 1.28 2h1sA1 ALA 193 H -0.05 0.39 -0.16 -0.55 8.40 8.02 2h1sA1 ALA 193 HA -0.01 0.03 0.35 -0.75 4.34 3.95 2h1sA1 ALA 193 HB3 -0.06 0.05 0.08 -0.04 1.41 1.44 2h1sA1 GLU 194 H -0.35 0.20 -0.26 -0.55 8.60 7.65 2h1sA1 GLU 194 HA -0.28 0.05 0.40 -0.75 4.29 3.71 2h1sA1 GLU 194 HB2 -0.43 -0.03 0.08 -0.04 2.09 1.67 2h1sA1 GLU 194 HB3 -1.18 0.06 0.03 -0.04 1.99 0.86 2h1sA1 GLU 194 HG2 -1.35 0.03 -0.26 -0.04 2.34 0.72 2h1sA1 GLU 194 HG3 -0.37 0.01 0.05 -0.04 2.34 1.99 2h1sA1 PHE 195 H -0.28 0.39 -0.39 -0.55 8.34 7.52 2h1sA1 PHE 195 HA 0.08 0.23 0.78 -0.75 4.62 4.95 2h1sA1 PHE 195 HB2 -0.09 -0.07 -0.02 -0.04 3.15 2.93 2h1sA1 PHE 195 HB3 -0.17 0.02 0.03 -0.04 3.06 2.91 2h1sA1 PHE 195 HD2 -0.16 0.05 -0.09 -0.04 7.28 7.04 2h1sA1 PHE 195 HE2 -0.14 0.02 -0.01 -0.04 7.38 7.21 2h1sA1 PHE 195 HZ -0.12 -0.04 -0.00 -0.04 7.32 7.12 2h1sA1 GLN 196 H 0.05 0.35 -0.13 -0.55 8.47 8.19 2h1sA1 GLN 196 HA 0.10 -0.03 0.28 -0.75 4.36 3.96 2h1sA1 GLN 196 HB2 0.15 0.18 -0.03 -0.04 2.15 2.41 2h1sA1 GLN 196 HB3 0.11 -0.05 0.25 -0.04 2.02 2.29 2h1sA1 GLN 196 HG2 0.06 -0.06 0.03 -0.04 2.40 2.40 2h1sA1 GLN 196 HG3 0.05 0.02 0.07 -0.04 2.39 2.50 2h1sA1 GLN 196 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.92 2h1sA1 GLN 196 HE22 0.04 -0.06 -0.01 -0.04 7.69 7.61 2h1sA1 ALA 197 H 0.22 0.23 -0.26 -0.55 8.40 8.04 2h1sA1 ALA 197 HA 0.31 0.31 0.41 -0.75 4.34 4.61 2h1sA1 ALA 197 HB3 0.18 -0.06 -0.10 -0.04 1.41 1.39 2h1sA1 GLU 198 H 0.29 0.55 0.36 -0.55 8.60 9.25 2h1sA1 GLU 198 HA 0.23 0.10 0.94 -0.75 4.29 4.81 2h1sA1 GLU 198 HB2 0.12 0.04 0.17 -0.04 2.09 2.38 2h1sA1 GLU 198 HB3 0.09 0.00 -0.05 -0.04 1.99 1.99 2h1sA1 GLU 198 HG2 0.11 -0.05 0.00 -0.04 2.34 2.36 2h1sA1 GLU 198 HG3 0.13 0.19 -0.16 -0.04 2.34 2.46 2h1sA1 PHE 199 H 0.25 0.13 0.09 -0.55 8.34 8.26 2h1sA1 PHE 199 HA -0.87 0.20 0.65 -0.75 4.62 3.85 2h1sA1 PHE 199 HB2 -0.22 -0.10 0.08 -0.04 3.15 2.87 2h1sA1 PHE 199 HB3 -0.10 0.02 0.15 -0.04 3.06 3.08 2h1sA1 PHE 199 HD2 -0.56 0.00 -0.15 -0.04 7.28 6.53 2h1sA1 PHE 199 HE2 -0.07 -0.08 -0.27 -0.04 7.38 6.92 2h1sA1 PHE 199 HZ -0.04 0.06 -0.39 -0.04 7.32 6.91 2h1sA1 VAL 200 H -0.61 0.69 0.43 -0.55 8.24 8.20 2h1sA1 VAL 200 HA -0.31 0.14 0.75 -0.75 4.13 3.96 2h1sA1 VAL 200 HB -0.14 -0.09 0.06 -0.04 2.12 1.91 2h1sA1 VAL 200 HG13 -0.06 0.02 -0.21 -0.04 0.97 0.67 2h1sA1 VAL 200 HG23 -0.10 0.03 -0.15 -0.04 0.95 0.69 2h1sA1 SER 201 H -0.19 0.13 0.13 -0.55 8.46 7.99 2h1sA1 SER 201 HA -0.21 0.12 0.63 -0.75 4.49 4.28 2h1sA1 SER 201 HB2 -0.08 0.04 0.15 -0.04 3.95 4.02 2h1sA1 SER 201 HB3 -0.11 0.08 0.14 -0.04 3.93 4.00 2h1sA1 THR 202 H -0.06 0.16 0.17 -0.55 8.28 7.99 2h1sA1 THR 202 HA 0.04 0.06 0.34 -0.75 4.39 4.08 2h1sA1 THR 202 HB 0.07 0.08 -0.01 -0.04 4.32 4.42 2h1sA1 THR 202 HG23 0.15 0.01 -0.03 -0.04 1.22 1.31 2h1sA1 PRO 203 HA -0.07 0.15 0.50 -0.51 4.44 4.51 2h1sA1 PRO 203 HB2 -0.05 -0.02 0.01 -0.04 2.28 2.18 2h1sA1 PRO 203 HB3 -0.05 0.11 0.04 -0.04 2.02 2.09 2h1sA1 PRO 203 HG2 -0.03 0.05 0.05 -0.04 2.03 2.05 2h1sA1 PRO 203 HG3 -0.02 0.08 0.04 -0.04 2.03 2.10 2h1sA1 PRO 203 HD2 -0.04 -0.05 0.05 -0.04 3.68 3.60 2h1sA1 PRO 203 HD3 -0.00 0.11 0.12 -0.04 3.65 3.84 2h1sA1 GLU 204 H -0.06 0.02 -0.29 -0.55 8.60 7.72 2h1sA1 GLU 204 HA -0.06 0.11 0.39 -0.75 4.29 3.98 2h1sA1 GLU 204 HB2 -0.08 -0.08 0.09 -0.04 2.09 1.98 2h1sA1 GLU 204 HB3 -0.06 0.07 -0.09 -0.04 1.99 1.87 2h1sA1 GLU 204 HG2 -0.05 -0.06 0.02 -0.04 2.34 2.20 2h1sA1 GLU 204 HG3 -0.05 -0.02 0.03 -0.04 2.34 2.26 2h1sA1 LEU 205 H -0.05 0.48 -0.24 -0.55 8.37 8.02 2h1sA1 LEU 205 HA -0.01 0.01 0.33 -0.75 4.35 3.93 2h1sA1 LEU 205 HB2 -0.01 0.00 -0.14 -0.04 1.64 1.45 2h1sA1 LEU 205 HB3 0.06 0.08 0.03 -0.04 1.64 1.78 2h1sA1 LEU 205 HG 0.09 0.07 -0.23 -0.04 1.64 1.53 2h1sA1 LEU 205 HD13 0.06 -0.05 -0.29 -0.04 0.93 0.62 2h1sA1 LEU 205 HD23 0.18 -0.03 -0.29 -0.04 0.89 0.72 2h1sA1 ALA 206 H -0.12 0.45 -0.14 -0.55 8.40 8.04 2h1sA1 ALA 206 HA -0.27 0.01 0.31 -0.75 4.34 3.64 2h1sA1 ALA 206 HB3 -0.64 -0.00 0.07 -0.04 1.41 0.80 2h1sA1 ALA 207 H -0.12 0.29 -0.16 -0.55 8.40 7.86 2h1sA1 ALA 207 HA -0.11 0.39 0.49 -0.75 4.34 4.35 2h1sA1 ALA 207 HB3 -0.07 -0.06 0.11 -0.04 1.41 1.35 2h1sA1 GLN 208 H -0.06 0.30 -0.29 -0.55 8.47 7.87 2h1sA1 GLN 208 HA -0.04 0.09 0.32 -0.75 4.36 3.98 2h1sA1 GLN 208 HB2 -0.02 0.01 -0.00 -0.04 2.15 2.11 2h1sA1 GLN 208 HB3 -0.01 -0.09 -0.00 -0.04 2.02 1.88 2h1sA1 GLN 208 HG2 -0.04 0.09 0.04 -0.04 2.40 2.46 2h1sA1 GLN 208 HG3 -0.02 -0.12 -0.04 -0.04 2.39 2.17 2h1sA1 GLN 208 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.83 2h1sA1 GLN 208 HE22 -0.03 -0.05 -0.04 -0.04 7.69 7.53 2h1sA1 SER 209 H -0.04 0.37 -0.18 -0.55 8.46 8.06 2h1sA1 SER 209 HA 0.01 -0.03 0.39 -0.75 4.49 4.11 2h1sA1 SER 209 HB2 0.02 0.07 -0.07 -0.04 3.95 3.92 2h1sA1 SER 209 HB3 0.07 0.03 0.02 -0.04 3.93 4.00 2h1sA1 ASP 210 H 0.01 0.46 0.43 -0.55 8.40 8.75 2h1sA1 ASP 210 HA -0.23 0.19 0.83 -0.75 4.63 4.67 2h1sA1 ASP 210 HB2 0.05 -0.04 0.17 -0.04 2.71 2.85 2h1sA1 ASP 210 HB3 -0.34 0.05 0.12 -0.04 2.70 2.48 2h1sA1 PHE 211 H 0.14 0.33 0.34 -0.55 8.34 8.59 2h1sA1 PHE 211 HA 0.02 0.30 0.89 -0.75 4.62 5.09 2h1sA1 PHE 211 HB2 -0.00 -0.11 0.08 -0.04 3.15 3.07 2h1sA1 PHE 211 HB3 -0.01 -0.02 0.01 -0.04 3.06 3.01 2h1sA1 PHE 211 HD2 -0.02 -0.05 -0.10 -0.04 7.28 7.08 2h1sA1 PHE 211 HE2 0.01 0.07 -0.12 -0.04 7.38 7.29 2h1sA1 PHE 211 HZ 0.05 0.11 -0.39 -0.04 7.32 7.05 2h1sA1 ILE 212 H 0.17 0.73 0.37 -0.55 8.25 8.96 2h1sA1 ILE 212 HA 0.16 0.31 1.06 -0.75 4.18 4.96 2h1sA1 ILE 212 HB 0.40 -0.06 0.19 -0.04 1.89 2.38 2h1sA1 ILE 212 HG12 0.14 0.03 -0.39 -0.04 1.49 1.23 2h1sA1 ILE 212 HG13 0.29 0.04 -0.15 -0.04 1.21 1.35 2h1sA1 ILE 212 HG23 0.38 -0.05 -0.20 -0.04 0.93 1.02 2h1sA1 ILE 212 HD13 0.18 0.02 -0.17 -0.04 0.88 0.87 2h1sA1 VAL 213 H 0.07 0.73 0.36 -0.55 8.24 8.85 2h1sA1 VAL 213 HA -0.10 0.32 1.12 -0.75 4.13 4.71 2h1sA1 VAL 213 HB -0.02 -0.08 0.07 -0.04 2.12 2.04 2h1sA1 VAL 213 HG13 -0.07 -0.02 -0.16 -0.04 0.97 0.68 2h1sA1 VAL 213 HG23 0.00 0.04 -0.21 -0.04 0.95 0.74 2h1sA1 VAL 214 H -0.19 0.79 0.37 -0.55 8.24 8.66 2h1sA1 VAL 214 HA -0.02 0.10 0.98 -0.75 4.13 4.44 2h1sA1 VAL 214 HB -0.13 -0.13 0.33 -0.04 2.12 2.15 2h1sA1 VAL 214 HG13 -0.03 -0.03 -0.01 -0.04 0.97 0.86 2h1sA1 VAL 214 HG23 -0.04 0.06 -0.05 -0.04 0.95 0.88 2h1sA1 ALA 215 H -0.01 0.76 0.29 -0.55 8.40 8.90 2h1sA1 ALA 215 HA -0.03 0.10 0.76 -0.75 4.34 4.41 2h1sA1 ALA 215 HB3 -0.03 0.03 -0.03 -0.04 1.41 1.34 2h1sA1 CYS 216 H -0.01 0.06 0.01 -0.55 8.50 8.01 2h1sA1 CYS 216 HA 0.02 0.13 0.95 -0.75 4.58 4.93 2h1sA1 CYS 216 HB2 0.02 -0.02 0.13 -0.04 2.97 3.06 2h1sA1 CYS 216 HB3 0.02 0.03 -0.09 -0.04 2.97 2.90 2h1sA1 SER 217 H 0.02 0.09 0.12 -0.55 8.46 8.15 2h1sA1 SER 217 HA 0.03 0.10 0.66 -0.75 4.49 4.52 2h1sA1 SER 217 HB2 0.02 -0.01 -0.04 -0.04 3.95 3.88 2h1sA1 SER 217 HB3 0.02 0.05 0.01 -0.04 3.93 3.97 2h1sA1 LEU 218 H 0.02 0.12 0.09 -0.55 8.37 8.05 2h1sA1 LEU 218 HA 0.00 0.12 0.73 -0.75 4.35 4.45 2h1sA1 LEU 218 HB2 0.01 -0.05 0.00 -0.04 1.64 1.56 2h1sA1 LEU 218 HB3 0.02 -0.02 0.14 -0.04 1.64 1.74 2h1sA1 LEU 218 HG 0.00 0.06 -0.32 -0.04 1.64 1.35 2h1sA1 LEU 218 HD13 -0.01 -0.01 -0.22 -0.04 0.93 0.65 2h1sA1 LEU 218 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 2h1sA1 THR 219 H -0.00 0.22 0.10 -0.55 8.28 8.05 2h1sA1 THR 219 HA 0.00 0.25 0.70 -0.75 4.39 4.58 2h1sA1 THR 219 HB 0.00 0.07 0.08 -0.04 4.32 4.44 2h1sA1 THR 219 HG23 0.01 0.01 -0.35 -0.04 1.22 0.85 2h1sA1 PRO 220 HA -0.00 0.11 0.50 -0.51 4.44 4.53 2h1sA1 PRO 220 HB2 -0.00 0.03 0.06 -0.04 2.28 2.32 2h1sA1 PRO 220 HB3 -0.00 0.09 0.10 -0.04 2.02 2.16 2h1sA1 PRO 220 HG2 -0.00 0.08 0.09 -0.04 2.03 2.16 2h1sA1 PRO 220 HG3 0.00 0.08 0.10 -0.04 2.03 2.16 2h1sA1 PRO 220 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 2h1sA1 PRO 220 HD3 0.00 0.16 0.17 -0.04 3.65 3.94 2h1sA1 ALA 221 H 0.00 0.07 -0.23 -0.55 8.40 7.70 2h1sA1 ALA 221 HA -0.00 0.15 0.39 -0.75 4.34 4.12 2h1sA1 ALA 221 HB3 0.01 -0.00 0.02 -0.04 1.41 1.40 2h1sA1 THR 222 H -0.01 0.28 -0.37 -0.55 8.28 7.63 2h1sA1 THR 222 HA -0.03 0.27 1.02 -0.75 4.39 4.90 2h1sA1 THR 222 HB -0.02 -0.05 0.12 -0.04 4.32 4.32 2h1sA1 THR 222 HG23 -0.00 -0.01 -0.12 -0.04 1.22 1.04 2h1sA1 GLU 223 H -0.01 0.33 -0.01 -0.55 8.60 8.37 2h1sA1 GLU 223 HA -0.02 0.02 0.44 -0.75 4.29 3.98 2h1sA1 GLU 223 HB2 -0.01 -0.09 -0.00 -0.04 2.09 1.95 2h1sA1 GLU 223 HB3 -0.01 0.09 0.14 -0.04 1.99 2.17 2h1sA1 GLU 223 HG2 -0.01 0.00 -0.20 -0.04 2.34 2.09 2h1sA1 GLU 223 HG3 -0.01 0.17 -0.01 -0.04 2.34 2.45 2h1sA1 GLY 224 H -0.02 0.48 0.30 -0.55 8.43 8.64 2h1sA1 GLY 224 HA2 -0.03 -0.03 -0.03 -0.51 4.01 3.41 2h1sA1 GLY 224 HA3 -0.02 0.01 0.28 -0.51 4.01 3.76 2h1sA1 LEU 225 H -0.07 0.34 -0.51 -0.55 8.37 7.59 2h1sA1 LEU 225 HA -0.10 0.03 0.31 -0.75 4.35 3.84 2h1sA1 LEU 225 HB2 -0.08 0.02 0.08 -0.04 1.64 1.62 2h1sA1 LEU 225 HB3 -0.14 -0.00 0.16 -0.04 1.64 1.62 2h1sA1 LEU 225 HG -0.29 -0.02 -0.26 -0.04 1.64 1.03 2h1sA1 LEU 225 HD13 -0.06 0.01 0.04 -0.04 0.93 0.87 2h1sA1 LEU 225 HD23 -0.10 -0.03 -0.02 -0.04 0.89 0.70 2h1sA1 CYS 226 H -0.22 0.50 -0.03 -0.55 8.50 8.21 2h1sA1 CYS 226 HA -0.86 0.10 0.65 -0.75 4.58 3.72 2h1sA1 CYS 226 HB2 -0.17 -0.10 0.15 -0.04 2.97 2.81 2h1sA1 CYS 226 HB3 -0.79 0.07 0.02 -0.04 2.97 2.23 2h1sA1 ASN 227 H -0.28 0.31 0.12 -0.55 8.53 8.14 2h1sA1 ASN 227 HA -0.09 0.17 0.97 -0.75 4.76 5.06 2h1sA1 ASN 227 HB2 -0.01 -0.20 0.24 -0.04 2.88 2.86 2h1sA1 ASN 227 HB3 -0.06 0.20 -0.04 -0.04 2.79 2.85 2h1sA1 ASN 227 HD21 -0.03 -0.01 0.03 -0.04 7.03 6.98 2h1sA1 ASN 227 HD22 -0.03 0.02 0.04 -0.04 7.74 7.73 2h1sA1 LYS 228 H 0.02 0.17 0.17 -0.55 8.42 8.22 2h1sA1 LYS 228 HA 0.20 0.13 0.30 -0.75 4.32 4.19 2h1sA1 LYS 228 HB2 0.07 -0.02 0.14 -0.04 1.87 2.02 2h1sA1 LYS 228 HB3 0.03 -0.02 0.12 -0.04 1.79 1.88 2h1sA1 LYS 228 HG2 0.04 0.05 -0.16 -0.04 1.46 1.34 2h1sA1 LYS 228 HG3 0.07 0.05 0.02 -0.04 1.46 1.56 2h1sA1 LYS 228 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.68 2h1sA1 LYS 228 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.63 2h1sA1 LYS 228 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2h1sA1 LYS 228 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 2h1sA1 ASP 229 H -0.01 0.06 -0.07 -0.55 8.40 7.83 2h1sA1 ASP 229 HA -0.02 0.13 0.40 -0.75 4.63 4.39 2h1sA1 ASP 229 HB2 -0.01 -0.02 0.02 -0.04 2.71 2.66 2h1sA1 ASP 229 HB3 -0.02 0.07 0.00 -0.04 2.70 2.71 2h1sA1 PHE 230 H -0.04 -0.02 -0.40 -0.55 8.34 7.33 2h1sA1 PHE 230 HA -0.16 0.07 0.39 -0.75 4.62 4.17 2h1sA1 PHE 230 HB2 -0.27 0.01 0.13 -0.04 3.15 2.98 2h1sA1 PHE 230 HB3 -0.65 0.08 0.13 -0.04 3.06 2.58 2h1sA1 PHE 230 HD2 -0.52 -0.01 -0.19 -0.04 7.28 6.52 2h1sA1 PHE 230 HE2 -0.03 -0.01 -0.13 -0.04 7.38 7.17 2h1sA1 PHE 230 HZ 0.10 -0.01 -0.15 -0.04 7.32 7.21 2h1sA1 PHE 231 H -0.32 0.42 -0.07 -0.55 8.34 7.82 2h1sA1 PHE 231 HA -0.15 0.12 0.30 -0.75 4.62 4.13 2h1sA1 PHE 231 HB2 -0.05 -0.04 -0.04 -0.04 3.15 2.98 2h1sA1 PHE 231 HB3 -0.09 0.06 -0.11 -0.04 3.06 2.88 2h1sA1 PHE 231 HD2 -0.11 0.02 -0.28 -0.04 7.28 6.87 2h1sA1 PHE 231 HE2 -0.74 -0.07 -0.17 -0.04 7.38 6.35 2h1sA1 PHE 231 HZ -0.34 -0.07 -0.08 -0.04 7.32 6.79 2h1sA1 GLN 232 H 0.03 0.45 -0.22 -0.55 8.47 8.18 2h1sA1 GLN 232 HA -0.01 0.02 0.42 -0.75 4.36 4.03 2h1sA1 GLN 232 HB2 0.00 -0.05 0.09 -0.04 2.15 2.15 2h1sA1 GLN 232 HB3 -0.03 0.06 0.11 -0.04 2.02 2.12 2h1sA1 GLN 232 HG2 -0.02 -0.11 -0.05 -0.04 2.40 2.18 2h1sA1 GLN 232 HG3 -0.04 0.07 -0.27 -0.04 2.39 2.11 2h1sA1 GLN 232 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 2h1sA1 GLN 232 HE22 -0.01 -0.07 -0.03 -0.04 7.69 7.54 2h1sA1 LYS 233 H -0.14 0.27 -0.39 -0.55 8.42 7.60 2h1sA1 LYS 233 HA -0.10 0.03 0.27 -0.75 4.32 3.76 2h1sA1 LYS 233 HB2 -0.27 0.08 0.11 -0.04 1.87 1.75 2h1sA1 LYS 233 HB3 -0.16 -0.04 0.05 -0.04 1.79 1.60 2h1sA1 LYS 233 HG2 -0.08 -0.04 -0.02 -0.04 1.46 1.27 2h1sA1 LYS 233 HG3 -0.10 0.20 0.06 -0.04 1.46 1.58 2h1sA1 LYS 233 HD2 -0.10 -0.06 0.02 -0.04 1.69 1.50 2h1sA1 LYS 233 HD3 -0.09 -0.01 0.05 -0.04 1.68 1.59 2h1sA1 LYS 233 HE2 -0.05 -0.11 -0.01 -0.04 2.99 2.79 2h1sA1 LYS 233 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.91 2h1sA1 LYS 235 HA -0.10 -0.07 0.21 -0.75 4.32 3.61 2h1sA1 LYS 235 HB2 -0.16 -0.05 0.12 -0.04 1.87 1.74 2h1sA1 LYS 235 HB3 -0.13 -0.19 0.08 -0.04 1.79 1.50 2h1sA1 LYS 235 HG2 -0.09 -0.05 0.16 -0.04 1.46 1.44 2h1sA1 LYS 235 HG3 -0.10 0.25 0.12 -0.04 1.46 1.69 2h1sA1 LYS 235 HD2 -0.13 0.01 -0.08 -0.04 1.69 1.45 2h1sA1 LYS 235 HD3 -0.11 -0.13 -0.00 -0.04 1.68 1.40 2h1sA1 LYS 235 HE2 -0.06 0.01 0.03 -0.04 2.99 2.93 2h1sA1 LYS 235 HE3 -0.07 0.11 -0.37 -0.04 2.99 2.62 2h1sA1 GLU 236 H -0.09 0.04 0.13 -0.55 8.60 8.14 2h1sA1 GLU 236 HA -0.09 0.43 0.32 -0.75 4.29 4.19 2h1sA1 GLU 236 HB2 -0.07 0.20 0.11 -0.04 2.09 2.29 2h1sA1 GLU 236 HB3 -0.06 0.01 0.14 -0.04 1.99 2.03 2h1sA1 GLU 236 HG2 -0.08 -0.11 0.09 -0.04 2.34 2.21 2h1sA1 GLU 236 HG3 -0.07 -0.02 -0.11 -0.04 2.34 2.11 2h1sA1 THR 237 H -0.20 0.03 -0.47 -0.55 8.28 7.09 2h1sA1 THR 237 HA -0.43 0.17 0.71 -0.75 4.39 4.08 2h1sA1 THR 237 HB -0.98 -0.01 0.14 -0.04 4.32 3.43 2h1sA1 THR 237 HG23 -0.18 -0.02 -0.04 -0.04 1.22 0.93 2h1sA1 ALA 238 H -0.21 0.53 -0.21 -0.55 8.40 7.97 2h1sA1 ALA 238 HA -0.42 0.24 0.72 -0.75 4.34 4.13 2h1sA1 ALA 238 HB3 -0.16 0.03 0.04 -0.04 1.41 1.29 2h1sA1 VAL 239 H -0.34 0.53 0.34 -0.55 8.24 8.22 2h1sA1 VAL 239 HA 0.00 0.27 0.97 -0.75 4.13 4.61 2h1sA1 VAL 239 HB -0.10 -0.02 0.20 -0.04 2.12 2.15 2h1sA1 VAL 239 HG13 0.15 -0.03 -0.20 -0.04 0.97 0.85 2h1sA1 VAL 239 HG23 -0.08 0.04 -0.10 -0.04 0.95 0.76 2h1sA1 PHE 240 H 0.19 0.62 0.41 -0.55 8.34 9.00 2h1sA1 PHE 240 HA 0.12 0.13 0.98 -0.75 4.62 5.09 2h1sA1 PHE 240 HB2 0.18 0.10 -0.05 -0.04 3.15 3.33 2h1sA1 PHE 240 HB3 0.08 0.03 0.17 -0.04 3.06 3.30 2h1sA1 PHE 240 HD2 0.21 0.03 -0.09 -0.04 7.28 7.39 2h1sA1 PHE 240 HE2 0.06 -0.06 -0.12 -0.04 7.38 7.22 2h1sA1 PHE 240 HZ 0.01 -0.11 -0.11 -0.04 7.32 7.07 2h1sA1 ILE 241 H -0.36 0.68 0.40 -0.55 8.25 8.42 2h1sA1 ILE 241 HA -0.22 0.30 1.13 -0.75 4.18 4.64 2h1sA1 ILE 241 HB -0.12 0.00 0.27 -0.04 1.89 2.01 2h1sA1 ILE 241 HG12 0.04 0.08 -0.16 -0.04 1.49 1.41 2h1sA1 ILE 241 HG13 -0.02 -0.02 -0.07 -0.04 1.21 1.05 2h1sA1 ILE 241 HG23 -0.11 -0.02 -0.14 -0.04 0.93 0.63 2h1sA1 ILE 241 HD13 0.00 0.04 -0.22 -0.04 0.88 0.66 2h1sA1 ASN 242 H -0.25 0.62 0.38 -0.55 8.53 8.74 2h1sA1 ASN 242 HA -0.24 0.09 1.14 -0.75 4.76 5.00 2h1sA1 ASN 242 HB2 -0.25 0.07 -0.02 -0.04 2.88 2.64 2h1sA1 ASN 242 HB3 -0.08 0.01 0.21 -0.04 2.79 2.89 2h1sA1 ASN 242 HD21 -0.00 0.20 -0.11 -0.04 7.03 7.08 2h1sA1 ASN 242 HD22 0.04 0.08 -0.06 -0.04 7.74 7.76 2h1sA1 ILE 243 H -0.11 0.56 0.27 -0.55 8.25 8.42 2h1sA1 ILE 243 HA -0.11 0.08 0.83 -0.75 4.18 4.23 2h1sA1 ILE 243 HB -0.05 -0.04 0.18 -0.04 1.89 1.93 2h1sA1 ILE 243 HG12 -0.07 0.01 -0.08 -0.04 1.49 1.31 2h1sA1 ILE 243 HG13 -0.06 0.29 0.09 -0.04 1.21 1.49 2h1sA1 ILE 243 HG23 -0.08 -0.01 -0.18 -0.04 0.93 0.63 2h1sA1 ILE 243 HD13 -0.04 -0.02 -0.09 -0.04 0.88 0.69 2h1sA1 SER 244 H -0.07 0.03 -0.03 -0.55 8.46 7.84 2h1sA1 SER 244 HA -0.03 0.16 0.53 -0.75 4.49 4.41 2h1sA1 SER 244 HB2 -0.03 -0.01 0.15 -0.04 3.95 4.02 2h1sA1 SER 244 HB3 -0.02 0.01 0.04 -0.04 3.93 3.92 2h1sA1 ARG 245 H -0.03 0.20 0.09 -0.55 8.46 8.17 2h1sA1 ARG 245 HA -0.06 0.24 0.61 -0.75 4.34 4.37 2h1sA1 ARG 245 HB2 -0.00 -0.04 -0.01 -0.04 1.90 1.80 2h1sA1 ARG 245 HB3 -0.01 -0.06 0.04 -0.04 1.80 1.73 2h1sA1 ARG 245 HG2 0.02 0.01 -0.31 -0.04 1.67 1.35 2h1sA1 ARG 245 HG3 0.03 -0.03 -0.01 -0.04 1.67 1.61 2h1sA1 ARG 245 HD2 0.04 -0.01 0.06 -0.04 3.22 3.27 2h1sA1 ARG 245 HD3 0.03 0.20 0.20 -0.04 3.22 3.60 2h1sA1 GLY 246 H -0.04 0.28 -0.01 -0.55 8.43 8.11 2h1sA1 GLY 246 HA2 -0.02 0.15 0.13 -0.51 4.01 3.76 2h1sA1 GLY 246 HA3 -0.02 0.19 -0.21 -0.51 4.01 3.46 2h1sA1 ASP 247 H -0.01 0.06 -0.28 -0.55 8.40 7.62 2h1sA1 ASP 247 HA 0.00 0.20 0.23 -0.75 4.63 4.31 2h1sA1 ASP 247 HB2 -0.01 -0.04 -0.01 -0.04 2.71 2.61 2h1sA1 ASP 247 HB3 -0.01 0.03 0.07 -0.04 2.70 2.76 2h1sA1 VAL 248 H -0.00 0.28 -0.68 -0.55 8.24 7.29 2h1sA1 VAL 248 HA -0.02 0.16 0.59 -0.75 4.13 4.11 2h1sA1 VAL 248 HB 0.00 0.16 0.08 -0.04 2.12 2.32 2h1sA1 VAL 248 HG13 -0.03 0.01 -0.04 -0.04 0.97 0.87 2h1sA1 VAL 248 HG23 -0.01 -0.04 -0.08 -0.04 0.95 0.78 2h1sA1 VAL 249 H 0.04 0.41 -0.10 -0.55 8.24 8.04 2h1sA1 VAL 249 HA 0.03 0.13 0.64 -0.75 4.13 4.19 2h1sA1 VAL 249 HB 0.11 0.09 0.08 -0.04 2.12 2.36 2h1sA1 VAL 249 HG13 0.22 -0.02 -0.32 -0.04 0.97 0.81 2h1sA1 VAL 249 HG23 0.33 -0.01 -0.05 -0.04 0.95 1.18 2h1sA1 ASN 250 H 0.06 0.73 0.16 -0.55 8.53 8.92 2h1sA1 ASN 250 HA 0.05 0.14 0.87 -0.75 4.76 5.07 2h1sA1 ASN 250 HB2 0.02 0.13 0.07 -0.04 2.88 3.07 2h1sA1 ASN 250 HB3 0.09 -0.04 0.28 -0.04 2.79 3.08 2h1sA1 ASN 250 HD21 0.03 0.03 0.03 -0.04 7.03 7.08 2h1sA1 ASN 250 HD22 0.02 0.10 0.04 -0.04 7.74 7.86 2h1sA1 GLN 251 H 0.07 0.28 0.04 -0.55 8.47 8.32 2h1sA1 GLN 251 HA 0.11 0.10 0.27 -0.75 4.36 4.09 2h1sA1 GLN 251 HB2 0.08 0.04 0.15 -0.04 2.15 2.38 2h1sA1 GLN 251 HB3 0.17 0.03 -0.02 -0.04 2.02 2.16 2h1sA1 GLN 251 HG2 0.08 0.02 0.04 -0.04 2.40 2.51 2h1sA1 GLN 251 HG3 0.07 0.00 -0.01 -0.04 2.39 2.41 2h1sA1 GLN 251 HE21 -0.12 0.72 0.25 -0.04 6.97 7.77 2h1sA1 GLN 251 HE22 0.01 -0.08 0.08 -0.04 7.69 7.67 2h1sA1 ASP 252 H 0.08 0.10 -0.10 -0.55 8.40 7.94 2h1sA1 ASP 252 HA 0.08 0.13 0.60 -0.75 4.63 4.69 2h1sA1 ASP 252 HB2 0.05 -0.05 0.08 -0.04 2.71 2.76 2h1sA1 ASP 252 HB3 0.05 0.07 -0.04 -0.04 2.70 2.73 2h1sA1 ASP 253 H 0.12 0.07 -0.24 -0.55 8.40 7.80 2h1sA1 ASP 253 HA 0.10 0.09 0.49 -0.75 4.63 4.57 2h1sA1 ASP 253 HB2 0.27 0.15 0.12 -0.04 2.71 3.22 2h1sA1 ASP 253 HB3 0.34 0.03 -0.14 -0.04 2.70 2.89 2h1sA1 LEU 254 H 0.11 0.45 -0.13 -0.55 8.37 8.25 2h1sA1 LEU 254 HA -1.07 0.07 0.30 -0.75 4.35 2.89 2h1sA1 LEU 254 HB2 -0.07 -0.00 0.02 -0.04 1.64 1.54 2h1sA1 LEU 254 HB3 -0.00 0.05 0.09 -0.04 1.64 1.73 2h1sA1 LEU 254 HG -0.17 0.03 -0.34 -0.04 1.64 1.12 2h1sA1 LEU 254 HD13 -0.50 0.01 -0.07 -0.04 0.93 0.32 2h1sA1 LEU 254 HD23 0.09 -0.01 -0.09 -0.04 0.89 0.84 2h1sA1 TYR 255 H 0.11 0.47 -0.16 -0.55 8.29 8.15 2h1sA1 TYR 255 HA -0.06 0.05 0.28 -0.75 4.56 4.08 2h1sA1 TYR 255 HB2 -0.02 -0.04 0.08 -0.04 3.06 3.04 2h1sA1 TYR 255 HB3 -0.03 0.07 0.15 -0.04 2.98 3.13 2h1sA1 TYR 255 HD2 -0.04 -0.00 -0.19 -0.04 7.15 6.88 2h1sA1 TYR 255 HE2 -0.04 0.06 -0.10 -0.04 6.85 6.73 2h1sA1 GLN 256 H 0.10 0.43 -0.22 -0.55 8.47 8.23 2h1sA1 GLN 256 HA -0.15 0.02 0.41 -0.75 4.36 3.88 2h1sA1 GLN 256 HB2 0.11 0.01 0.13 -0.04 2.15 2.36 2h1sA1 GLN 256 HB3 0.02 0.07 0.17 -0.04 2.02 2.25 2h1sA1 GLN 256 HG2 0.03 -0.06 -0.01 -0.04 2.40 2.33 2h1sA1 GLN 256 HG3 -0.01 0.03 -0.14 -0.04 2.39 2.23 2h1sA1 GLN 256 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 2h1sA1 GLN 256 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 2h1sA1 ALA 257 H -0.17 0.64 -0.10 -0.55 8.40 8.23 2h1sA1 ALA 257 HA -0.11 -0.01 0.43 -0.75 4.34 3.90 2h1sA1 ALA 257 HB3 -0.33 0.01 0.00 -0.04 1.41 1.06 2h1sA1 LEU 258 H -0.28 0.62 -0.18 -0.55 8.37 7.97 2h1sA1 LEU 258 HA -0.16 0.15 0.44 -0.75 4.35 4.02 2h1sA1 LEU 258 HB2 -0.23 0.05 0.07 -0.04 1.64 1.49 2h1sA1 LEU 258 HB3 -0.14 -0.04 -0.09 -0.04 1.64 1.32 2h1sA1 LEU 258 HG -0.22 0.03 -0.08 -0.04 1.64 1.33 2h1sA1 LEU 258 HD13 -0.04 -0.05 -0.14 -0.04 0.93 0.66 2h1sA1 LEU 258 HD23 -0.08 0.03 -0.23 -0.04 0.89 0.57 2h1sA1 ALA 259 H -0.39 0.51 -0.06 -0.55 8.40 7.91 2h1sA1 ALA 259 HA -0.24 0.05 0.48 -0.75 4.34 3.87 2h1sA1 ALA 259 HB3 -0.57 -0.03 0.07 -0.04 1.41 0.83 2h1sA1 SER 260 H -0.16 0.49 -0.09 -0.55 8.46 8.15 2h1sA1 SER 260 HA -0.07 0.14 0.76 -0.75 4.49 4.55 2h1sA1 SER 260 HB2 -0.05 -0.05 0.11 -0.04 3.95 3.93 2h1sA1 SER 260 HB3 -0.07 -0.07 0.06 -0.04 3.93 3.81 2h1sA1 GLY 261 H -0.11 0.20 -0.35 -0.55 8.43 7.61 2h1sA1 GLY 261 HA2 -0.07 0.22 0.33 -0.51 4.01 3.97 2h1sA1 GLY 261 HA3 -0.06 0.03 0.51 -0.51 4.01 3.99 2h1sA1 LYS 262 H -0.08 0.18 0.03 -0.55 8.42 7.99 2h1sA1 LYS 262 HA -0.05 0.04 0.55 -0.75 4.32 4.11 2h1sA1 LYS 262 HB2 -0.06 -0.11 0.10 -0.04 1.87 1.76 2h1sA1 LYS 262 HB3 -0.03 0.13 -0.13 -0.04 1.79 1.72 2h1sA1 LYS 262 HG2 -0.03 0.06 0.02 -0.04 1.46 1.47 2h1sA1 LYS 262 HG3 -0.04 0.01 -0.05 -0.04 1.46 1.35 2h1sA1 LYS 262 HD2 -0.03 -0.03 -0.06 -0.04 1.69 1.53 2h1sA1 LYS 262 HD3 0.00 -0.06 -0.09 -0.04 1.68 1.49 2h1sA1 LYS 262 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 2h1sA1 LYS 262 HE3 -0.02 0.05 -0.05 -0.04 2.99 2.92 2h1sA1 ILE 263 H -0.10 0.17 -0.16 -0.55 8.25 7.61 2h1sA1 ILE 263 HA -0.09 0.31 0.63 -0.75 4.18 4.28 2h1sA1 ILE 263 HB -0.04 0.13 0.08 -0.04 1.89 2.02 2h1sA1 ILE 263 HG12 -0.17 -0.11 -0.28 -0.04 1.49 0.89 2h1sA1 ILE 263 HG13 -0.08 0.03 -0.42 -0.04 1.21 0.69 2h1sA1 ILE 263 HG23 -0.00 -0.00 -0.22 -0.04 0.93 0.67 2h1sA1 ILE 263 HD13 -0.12 -0.04 -0.15 -0.04 0.88 0.53 2h1sA1 ALA 264 H -0.11 0.53 0.12 -0.55 8.40 8.40 2h1sA1 ALA 264 HA -0.04 0.08 0.54 -0.75 4.34 4.17 2h1sA1 ALA 264 HB3 -0.09 -0.02 -0.07 -0.04 1.41 1.20 2h1sA1 ALA 265 H -0.02 0.33 0.21 -0.55 8.40 8.37 2h1sA1 ALA 265 HA -0.01 0.18 0.59 -0.75 4.34 4.34 2h1sA1 ALA 265 HB3 0.02 0.03 -0.02 -0.04 1.41 1.40 2h1sA1 ALA 266 H 0.02 0.67 0.45 -0.55 8.40 9.00 2h1sA1 ALA 266 HA 0.12 0.21 0.88 -0.75 4.34 4.80 2h1sA1 ALA 266 HB3 0.15 -0.03 0.05 -0.04 1.41 1.55 2h1sA1 GLY 267 H 0.02 0.64 0.41 -0.55 8.43 8.95 2h1sA1 GLY 267 HA2 0.01 0.29 1.02 -0.51 4.01 4.81 2h1sA1 GLY 267 HA3 -0.01 0.00 0.36 -0.51 4.01 3.86 2h1sA1 LEU 268 H -0.00 0.91 0.45 -0.55 8.37 9.18 2h1sA1 LEU 268 HA -0.05 0.11 1.16 -0.75 4.35 4.81 2h1sA1 LEU 268 HB2 -0.00 -0.01 0.14 -0.04 1.64 1.72 2h1sA1 LEU 268 HB3 -0.00 0.08 0.20 -0.04 1.64 1.87 2h1sA1 LEU 268 HG 0.05 0.06 -0.13 -0.04 1.64 1.58 2h1sA1 LEU 268 HD13 0.06 -0.00 -0.04 -0.04 0.93 0.91 2h1sA1 LEU 268 HD23 0.15 0.01 -0.15 -0.04 0.89 0.86 2h1sA1 ASP 269 H -0.09 0.68 0.41 -0.55 8.40 8.86 2h1sA1 ASP 269 HA -0.05 0.08 0.95 -0.75 4.63 4.86 2h1sA1 ASP 269 HB2 -0.06 0.07 0.09 -0.04 2.71 2.76 2h1sA1 ASP 269 HB3 -0.11 0.04 0.13 -0.04 2.70 2.72 2h1sA1 VAL 270 H -0.11 0.19 0.10 -0.55 8.24 7.87 2h1sA1 VAL 270 HA -0.24 0.19 0.77 -0.75 4.13 4.09 2h1sA1 VAL 270 HB -0.20 -0.14 -0.13 -0.04 2.12 1.62 2h1sA1 VAL 270 HG13 -0.62 0.11 -0.37 -0.04 0.97 0.05 2h1sA1 VAL 270 HG23 -0.10 -0.02 -0.58 -0.04 0.95 0.20 2h1sA1 THR 271 H -0.07 0.23 0.11 -0.55 8.28 8.00 2h1sA1 THR 271 HA -0.04 0.15 0.74 -0.75 4.39 4.49 2h1sA1 THR 271 HB -0.09 -0.01 0.05 -0.04 4.32 4.23 2h1sA1 THR 271 HG23 -0.04 0.01 -0.35 -0.04 1.22 0.80 2h1sA1 SER 272 H -0.06 0.24 0.08 -0.55 8.46 8.17 2h1sA1 SER 272 HA -0.03 0.04 0.59 -0.75 4.49 4.33 2h1sA1 SER 272 HB2 -0.01 0.06 -0.01 -0.04 3.95 3.95 2h1sA1 SER 272 HB3 -0.02 -0.10 -0.08 -0.04 3.93 3.70 2h1sA1 PRO 273 HA -0.02 0.02 0.26 -0.51 4.44 4.18 2h1sA1 PRO 273 HB2 -0.01 0.16 -0.06 -0.04 2.28 2.32 2h1sA1 PRO 273 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 2h1sA1 PRO 273 HG2 -0.02 0.25 -0.06 -0.04 2.03 2.16 2h1sA1 PRO 273 HG3 -0.01 0.00 0.03 -0.04 2.03 2.02 2h1sA1 PRO 273 HD2 -0.06 0.08 0.33 -0.04 3.68 3.99 2h1sA1 PRO 273 HD3 -0.02 0.06 0.14 -0.04 3.65 3.80 2h1sA1 GLU 274 H -0.01 0.20 0.04 -0.55 8.60 8.29 2h1sA1 GLU 274 HA -0.01 -0.01 0.45 -0.75 4.29 3.97 2h1sA1 GLU 274 HB2 0.03 -0.01 0.12 -0.04 2.09 2.19 2h1sA1 GLU 274 HB3 0.04 0.07 0.03 -0.04 1.99 2.08 2h1sA1 GLU 274 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 2h1sA1 GLU 274 HG3 -0.00 0.16 -0.28 -0.04 2.34 2.17 2h1sA1 PRO 275 HA 0.00 0.01 0.28 -0.51 4.44 4.22 2h1sA1 PRO 275 HB2 0.00 0.16 -0.11 -0.04 2.28 2.30 2h1sA1 PRO 275 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 2h1sA1 PRO 275 HG2 0.01 0.01 -0.10 -0.04 2.03 1.90 2h1sA1 PRO 275 HG3 0.01 0.03 0.02 -0.04 2.03 2.06 2h1sA1 PRO 275 HD2 0.00 0.07 0.19 -0.04 3.68 3.91 2h1sA1 PRO 275 HD3 0.01 0.10 0.24 -0.04 3.65 3.96 2h1sA1 LEU 276 H -0.02 0.07 0.03 -0.55 8.37 7.89 2h1sA1 LEU 276 HA -0.08 0.18 0.53 -0.75 4.35 4.22 2h1sA1 LEU 276 HB2 -0.09 -0.05 0.02 -0.04 1.64 1.48 2h1sA1 LEU 276 HB3 -0.05 0.00 -0.04 -0.04 1.64 1.52 2h1sA1 LEU 276 HG -0.17 0.13 -0.06 -0.04 1.64 1.50 2h1sA1 LEU 276 HD13 -0.56 -0.03 -0.03 -0.04 0.93 0.26 2h1sA1 LEU 276 HD23 -0.12 -0.03 -0.10 -0.04 0.89 0.60 2h1sA1 PRO 277 HA 0.02 0.08 0.46 -0.51 4.44 4.48 2h1sA1 PRO 277 HB2 0.08 -0.07 -0.01 -0.04 2.28 2.24 2h1sA1 PRO 277 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 2h1sA1 PRO 277 HG2 0.07 0.03 0.07 -0.04 2.03 2.15 2h1sA1 PRO 277 HG3 0.02 0.09 0.06 -0.04 2.03 2.16 2h1sA1 PRO 277 HD2 -0.04 0.04 0.18 -0.04 3.68 3.81 2h1sA1 PRO 277 HD3 -0.04 0.24 0.22 -0.04 3.65 4.02 2h1sA1 THR 278 H 0.02 0.14 0.15 -0.55 8.28 8.04 2h1sA1 THR 278 HA 0.03 0.15 0.31 -0.75 4.39 4.12 2h1sA1 THR 278 HB 0.02 0.06 0.08 -0.04 4.32 4.44 2h1sA1 THR 278 HG23 0.02 0.01 0.06 -0.04 1.22 1.26 2h1sA1 ASN 279 H 0.04 -0.02 -0.37 -0.55 8.53 7.62 2h1sA1 ASN 279 HA 0.02 0.25 0.67 -0.75 4.76 4.94 2h1sA1 ASN 279 HB2 -0.00 0.03 0.10 -0.04 2.88 2.96 2h1sA1 ASN 279 HB3 0.01 -0.01 -0.01 -0.04 2.79 2.74 2h1sA1 ASN 279 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 2h1sA1 ASN 279 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.70 2h1sA1 HIS 280 H 0.12 0.40 -0.50 -0.55 8.41 7.89 2h1sA1 HIS 280 HA -0.04 0.08 0.31 -0.75 4.63 4.23 2h1sA1 HIS 280 HB2 -0.01 0.10 0.07 -0.04 3.26 3.38 2h1sA1 HIS 280 HB3 -0.01 -0.01 -0.01 -0.04 3.20 3.13 2h1sA1 HIS 280 HD2 -0.02 0.01 0.05 -0.04 6.97 6.96 2h1sA1 HIS 280 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.68 2h1sA1 PRO 281 HA -0.18 0.13 0.33 -0.51 4.44 4.21 2h1sA1 PRO 281 HB2 -0.63 -0.04 0.08 -0.04 2.28 1.65 2h1sA1 PRO 281 HB3 -0.86 0.07 0.08 -0.04 2.02 1.27 2h1sA1 PRO 281 HG2 -0.51 0.00 0.08 -0.04 2.03 1.57 2h1sA1 PRO 281 HG3 -0.37 0.10 0.11 -0.04 2.03 1.82 2h1sA1 PRO 281 HD2 -1.42 0.03 0.18 -0.04 3.68 2.43 2h1sA1 PRO 281 HD3 -0.39 0.19 0.22 -0.04 3.65 3.63 2h1sA1 LEU 282 H 0.12 0.06 -0.26 -0.55 8.37 7.76 2h1sA1 LEU 282 HA 0.23 0.07 0.25 -0.75 4.35 4.15 2h1sA1 LEU 282 HB2 0.39 -0.03 -0.02 -0.04 1.64 1.94 2h1sA1 LEU 282 HB3 0.15 0.06 -0.05 -0.04 1.64 1.76 2h1sA1 LEU 282 HG 0.31 -0.05 0.01 -0.04 1.64 1.87 2h1sA1 LEU 282 HD13 0.10 -0.01 -0.02 -0.04 0.93 0.97 2h1sA1 LEU 282 HD23 0.18 0.01 -0.05 -0.04 0.89 0.99 2h1sA1 LEU 283 H 0.12 0.59 -0.49 -0.55 8.37 8.04 2h1sA1 LEU 283 HA 0.06 0.13 0.54 -0.75 4.35 4.32 2h1sA1 LEU 283 HB2 0.07 0.17 -0.04 -0.04 1.64 1.80 2h1sA1 LEU 283 HB3 0.04 0.00 0.06 -0.04 1.64 1.71 2h1sA1 LEU 283 HG 0.07 -0.14 -0.16 -0.04 1.64 1.37 2h1sA1 LEU 283 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.86 2h1sA1 LEU 283 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 2h1sA1 THR 284 H 0.07 0.57 -0.19 -0.55 8.28 8.18 2h1sA1 THR 284 HA 0.04 0.13 0.74 -0.75 4.39 4.54 2h1sA1 THR 284 HB 0.04 -0.06 0.15 -0.04 4.32 4.41 2h1sA1 THR 284 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 2h1sA1 LEU 285 H 0.07 0.26 -0.40 -0.55 8.37 7.75 2h1sA1 LEU 285 HA 0.02 0.12 0.64 -0.75 4.35 4.38 2h1sA1 LEU 285 HB2 0.05 0.18 0.13 -0.04 1.64 1.96 2h1sA1 LEU 285 HB3 -0.01 -0.09 -0.09 -0.04 1.64 1.40 2h1sA1 LEU 285 HG 0.20 0.03 -0.12 -0.04 1.64 1.72 2h1sA1 LEU 285 HD13 -0.19 -0.00 -0.10 -0.04 0.93 0.60 2h1sA1 LEU 285 HD23 -0.02 0.02 -0.15 -0.04 0.89 0.70 2h1sA1 LYS 286 H -0.00 0.19 0.19 -0.55 8.42 8.23 2h1sA1 LYS 286 HA -0.00 0.13 0.38 -0.75 4.32 4.06 2h1sA1 LYS 286 HB2 -0.02 0.03 0.09 -0.04 1.87 1.93 2h1sA1 LYS 286 HB3 -0.02 -0.02 0.15 -0.04 1.79 1.86 2h1sA1 LYS 286 HG2 0.00 0.02 -0.01 -0.04 1.46 1.44 2h1sA1 LYS 286 HG3 0.00 0.02 0.11 -0.04 1.46 1.55 2h1sA1 LYS 286 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 2h1sA1 LYS 286 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 2h1sA1 LYS 286 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 2h1sA1 LYS 286 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 2h1sA1 ASN 287 H -0.02 0.03 -0.32 -0.55 8.53 7.68 2h1sA1 ASN 287 HA -0.02 0.27 1.07 -0.75 4.76 5.33 2h1sA1 ASN 287 HB2 -0.02 0.11 0.37 -0.04 2.88 3.31 2h1sA1 ASN 287 HB3 -0.03 -0.02 0.07 -0.04 2.79 2.77 2h1sA1 ASN 287 HD21 -0.07 0.05 0.01 -0.04 7.03 6.98 2h1sA1 ASN 287 HD22 -0.04 0.79 0.14 -0.04 7.74 8.59 2h1sA1 CYS 288 H 0.00 0.46 -0.23 -0.55 8.50 8.19 2h1sA1 CYS 288 HA 0.02 0.22 0.96 -0.75 4.58 5.02 2h1sA1 CYS 288 HB2 0.02 -0.08 -0.02 -0.04 2.97 2.84 2h1sA1 CYS 288 HB3 0.04 0.18 0.15 -0.04 2.97 3.30 2h1sA1 VAL 289 H 0.02 0.66 0.38 -0.55 8.24 8.75 2h1sA1 VAL 289 HA 0.00 0.17 0.86 -0.75 4.13 4.41 2h1sA1 VAL 289 HB -0.00 -0.08 0.24 -0.04 2.12 2.24 2h1sA1 VAL 289 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 2h1sA1 VAL 289 HG23 -0.01 0.03 -0.12 -0.04 0.95 0.81 2h1sA1 ILE 290 H 0.01 0.28 0.13 -0.55 8.25 8.11 2h1sA1 ILE 290 HA -0.00 0.23 1.06 -0.75 4.18 4.71 2h1sA1 ILE 290 HB 0.01 0.03 0.03 -0.04 1.89 1.92 2h1sA1 ILE 290 HG12 0.01 -0.03 -0.04 -0.04 1.49 1.38 2h1sA1 ILE 290 HG13 0.02 -0.01 -0.55 -0.04 1.21 0.63 2h1sA1 ILE 290 HG23 -0.01 -0.02 -0.22 -0.04 0.93 0.64 2h1sA1 ILE 290 HD13 0.03 -0.00 -0.18 -0.04 0.88 0.68 2h1sA1 LEU 291 H -0.02 0.82 0.40 -0.55 8.37 9.03 2h1sA1 LEU 291 HA -0.00 0.22 0.86 -0.75 4.35 4.68 2h1sA1 LEU 291 HB2 -0.02 -0.13 0.18 -0.04 1.64 1.64 2h1sA1 LEU 291 HB3 -0.00 -0.03 0.07 -0.04 1.64 1.64 2h1sA1 LEU 291 HG -0.02 0.05 -0.14 -0.04 1.64 1.49 2h1sA1 LEU 291 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2h1sA1 LEU 291 HD23 -0.01 0.04 -0.14 -0.04 0.89 0.74 2h1sA1 PRO 292 HA 0.02 0.12 0.52 -0.51 4.44 4.60 2h1sA1 PRO 292 HB2 0.02 0.03 0.19 -0.04 2.28 2.48 2h1sA1 PRO 292 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 2h1sA1 PRO 292 HG2 0.01 0.03 0.02 -0.04 2.03 2.05 2h1sA1 PRO 292 HG3 0.01 0.08 0.06 -0.04 2.03 2.13 2h1sA1 PRO 292 HD2 0.01 0.04 0.06 -0.04 3.68 3.74 2h1sA1 PRO 292 HD3 0.00 0.21 0.21 -0.04 3.65 4.03 2h1sA1 HIS 293 H 0.04 0.34 -0.40 -0.55 8.41 7.84 2h1sA1 HIS 293 HA -0.02 0.12 0.43 -0.75 4.63 4.40 2h1sA1 HIS 293 HB2 -0.02 -0.05 -0.15 -0.04 3.26 3.00 2h1sA1 HIS 293 HB3 -0.03 0.11 0.14 -0.04 3.20 3.38 2h1sA1 HIS 293 HD2 -0.03 -0.14 -0.05 -0.04 6.97 6.71 2h1sA1 HIS 293 HE1 -0.03 -0.05 0.03 -0.04 7.75 7.66 2h1sA1 ILE 294 H 0.05 0.09 -0.03 -0.55 8.25 7.82 2h1sA1 ILE 294 HA 0.01 0.25 0.76 -0.75 4.18 4.44 2h1sA1 ILE 294 HB -0.01 0.01 0.14 -0.04 1.89 2.00 2h1sA1 ILE 294 HG12 0.01 -0.08 -0.04 -0.04 1.49 1.33 2h1sA1 ILE 294 HG13 -0.00 0.01 -0.20 -0.04 1.21 0.97 2h1sA1 ILE 294 HG23 0.00 0.02 -0.19 -0.04 0.93 0.73 2h1sA1 ILE 294 HD13 -0.01 0.03 -0.02 -0.04 0.88 0.84 2h1sA1 GLY 295 H 0.09 0.11 -0.17 -0.55 8.43 7.90 2h1sA1 GLY 295 HA2 0.00 0.06 0.38 -0.51 4.01 3.94 2h1sA1 GLY 295 HA3 0.04 0.04 0.29 -0.51 4.01 3.87 2h1sA1 SER 296 H 0.01 0.14 -0.26 -0.55 8.46 7.80 2h1sA1 SER 296 HA -0.01 0.11 0.56 -0.75 4.49 4.40 2h1sA1 SER 296 HB2 -0.02 0.01 0.13 -0.04 3.95 4.02 2h1sA1 SER 296 HB3 -0.01 -0.05 0.03 -0.04 3.93 3.86 2h1sA1 ALA 297 H -0.02 0.66 -0.45 -0.55 8.40 8.04 2h1sA1 ALA 297 HA -0.06 0.11 0.51 -0.75 4.34 4.15 2h1sA1 ALA 297 HB3 -0.05 0.02 0.13 -0.04 1.41 1.47 2h1sA1 THR 298 H -0.05 0.36 0.07 -0.55 8.28 8.11 2h1sA1 THR 298 HA -0.13 0.27 0.58 -0.75 4.39 4.35 2h1sA1 THR 298 HB -0.00 -0.05 0.12 -0.04 4.32 4.34 2h1sA1 THR 298 HG23 -0.02 0.05 -0.06 -0.04 1.22 1.15 2h1sA1 HIS 299 H -0.14 0.23 0.11 -0.55 8.41 8.07 2h1sA1 HIS 299 HA -0.01 0.10 0.34 -0.75 4.63 4.31 2h1sA1 HIS 299 HB2 -0.00 -0.04 0.16 -0.04 3.26 3.34 2h1sA1 HIS 299 HB3 -0.00 0.05 0.03 -0.04 3.20 3.23 2h1sA1 HIS 299 HD2 -0.00 0.01 0.08 -0.04 6.97 7.01 2h1sA1 HIS 299 HE1 -0.00 0.04 -0.00 -0.04 7.75 7.74 2h1sA1 ARG 300 H 0.09 0.09 -0.08 -0.55 8.46 8.00 2h1sA1 ARG 300 HA 0.04 0.08 0.36 -0.75 4.34 4.07 2h1sA1 ARG 300 HB2 0.04 0.02 0.10 -0.04 1.90 2.02 2h1sA1 ARG 300 HB3 0.02 -0.05 0.07 -0.04 1.80 1.81 2h1sA1 ARG 300 HG2 0.01 0.03 -0.00 -0.04 1.67 1.67 2h1sA1 ARG 300 HG3 0.01 0.03 -0.13 -0.04 1.67 1.54 2h1sA1 ARG 300 HD2 0.01 0.04 0.01 -0.04 3.22 3.23 2h1sA1 ARG 300 HD3 0.02 -0.03 0.09 -0.04 3.22 3.25 2h1sA1 THR 301 H 0.00 0.03 -0.25 -0.55 8.28 7.52 2h1sA1 THR 301 HA -0.01 0.08 0.45 -0.75 4.39 4.17 2h1sA1 THR 301 HB -0.02 0.01 0.20 -0.04 4.32 4.47 2h1sA1 THR 301 HG23 -0.02 0.03 -0.01 -0.04 1.22 1.18 2h1sA1 ARG 302 H -0.02 0.54 0.11 -0.55 8.46 8.53 2h1sA1 ARG 302 HA -0.02 0.05 0.49 -0.75 4.34 4.11 2h1sA1 ARG 302 HB2 -0.02 0.01 0.12 -0.04 1.90 1.96 2h1sA1 ARG 302 HB3 -0.02 -0.02 0.04 -0.04 1.80 1.76 2h1sA1 ARG 302 HG2 -0.05 0.12 0.19 -0.04 1.67 1.89 2h1sA1 ARG 302 HG3 -0.06 -0.07 -0.01 -0.04 1.67 1.49 2h1sA1 ARG 302 HD2 -0.04 0.00 0.02 -0.04 3.22 3.16 2h1sA1 ARG 302 HD3 -0.03 0.02 0.05 -0.04 3.22 3.21 2h1sA1 ASN 303 H 0.02 0.52 -0.18 -0.55 8.53 8.34 2h1sA1 ASN 303 HA 0.01 -0.08 0.43 -0.75 4.76 4.37 2h1sA1 ASN 303 HB2 0.02 0.10 0.15 -0.04 2.88 3.11 2h1sA1 ASN 303 HB3 0.01 -0.10 0.03 -0.04 2.79 2.68 2h1sA1 ASN 303 HD21 0.04 -0.06 -0.03 -0.04 7.03 6.95 2h1sA1 ASN 303 HD22 0.03 -0.01 -0.05 -0.04 7.74 7.67 2h1sA1 THR 304 H 0.00 0.47 -0.12 -0.55 8.28 8.09 2h1sA1 THR 304 HA -0.00 -0.04 0.24 -0.75 4.39 3.83 2h1sA1 THR 304 HB -0.01 0.16 0.21 -0.04 4.32 4.64 2h1sA1 THR 304 HG23 -0.01 -0.03 0.10 -0.04 1.22 1.24 2h1sA1 SER 306 HA -0.00 -0.06 0.34 -0.75 4.49 4.02 2h1sA1 SER 306 HB2 -0.00 0.09 0.20 -0.04 3.95 4.19 2h1sA1 SER 306 HB3 -0.00 0.08 0.19 -0.04 3.93 4.16 2h1sA1 LEU 307 H -0.00 0.66 -0.44 -0.55 8.37 8.04 2h1sA1 LEU 307 HA -0.00 -0.02 0.38 -0.75 4.35 3.96 2h1sA1 LEU 307 HB2 -0.00 -0.06 -0.01 -0.04 1.64 1.53 2h1sA1 LEU 307 HB3 -0.00 0.11 0.09 -0.04 1.64 1.79 2h1sA1 LEU 307 HG -0.00 0.01 -0.14 -0.04 1.64 1.46 2h1sA1 LEU 307 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 2h1sA1 LEU 307 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 2h1sA1 LEU 308 H -0.01 0.69 0.29 -0.55 8.37 8.79 2h1sA1 LEU 308 HA -0.01 0.02 0.52 -0.75 4.35 4.13 2h1sA1 LEU 308 HB2 -0.02 0.05 0.13 -0.04 1.64 1.76 2h1sA1 LEU 308 HB3 -0.02 0.02 -0.02 -0.04 1.64 1.58 2h1sA1 LEU 308 HG -0.02 0.06 -0.15 -0.04 1.64 1.48 2h1sA1 LEU 308 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.86 2h1sA1 LEU 308 HD23 -0.07 -0.02 0.02 -0.04 0.89 0.79 2h1sA1 ALA 309 H -0.00 0.19 -0.21 -0.55 8.40 7.83 2h1sA1 ALA 309 HA 0.02 0.05 0.33 -0.75 4.34 3.99 2h1sA1 ALA 309 HB3 0.01 0.05 -0.01 -0.04 1.41 1.42 2h1sA1 ALA 310 H 0.00 0.57 -0.16 -0.55 8.40 8.28 2h1sA1 ALA 310 HA 0.01 0.01 0.38 -0.75 4.34 3.99 2h1sA1 ALA 310 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 2h1sA1 ASN 311 H 0.01 0.56 -0.12 -0.55 8.53 8.43 2h1sA1 ASN 311 HA 0.01 0.00 0.42 -0.75 4.76 4.44 2h1sA1 ASN 311 HB2 0.00 0.07 0.20 -0.04 2.88 3.11 2h1sA1 ASN 311 HB3 0.01 -0.03 -0.00 -0.04 2.79 2.72 2h1sA1 ASN 311 HD21 -0.00 -0.07 -0.03 -0.04 7.03 6.90 2h1sA1 ASN 311 HD22 -0.00 -0.04 -0.04 -0.04 7.74 7.62 2h1sA1 ASN 312 H 0.01 0.78 -0.03 -0.55 8.53 8.75 2h1sA1 ASN 312 HA 0.02 0.01 0.45 -0.75 4.76 4.48 2h1sA1 ASN 312 HB2 0.03 0.13 0.14 -0.04 2.88 3.14 2h1sA1 ASN 312 HB3 0.04 -0.08 -0.04 -0.04 2.79 2.68 2h1sA1 ASN 312 HD21 0.02 0.25 0.12 -0.04 7.03 7.37 2h1sA1 ASN 312 HD22 0.04 -0.06 -0.13 -0.04 7.74 7.55 2h1sA1 LEU 313 H 0.02 0.52 -0.31 -0.55 8.37 8.06 2h1sA1 LEU 313 HA 0.03 0.01 0.23 -0.75 4.35 3.87 2h1sA1 LEU 313 HB2 0.03 0.15 0.11 -0.04 1.64 1.88 2h1sA1 LEU 313 HB3 0.02 0.09 0.10 -0.04 1.64 1.81 2h1sA1 LEU 313 HG 0.03 -0.03 -0.13 -0.04 1.64 1.46 2h1sA1 LEU 313 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.77 2h1sA1 LEU 313 HD23 0.04 -0.05 -0.27 -0.04 0.89 0.57 2h1sA1 LEU 314 H 0.02 0.52 -0.04 -0.55 8.37 8.32 2h1sA1 LEU 314 HA 0.01 0.02 0.29 -0.75 4.35 3.92 2h1sA1 LEU 314 HB2 0.01 0.06 0.14 -0.04 1.64 1.81 2h1sA1 LEU 314 HB3 0.01 -0.03 -0.04 -0.04 1.64 1.54 2h1sA1 LEU 314 HG 0.01 -0.04 -0.01 -0.04 1.64 1.56 2h1sA1 LEU 314 HD13 0.01 0.03 -0.04 -0.04 0.93 0.90 2h1sA1 LEU 314 HD23 0.01 0.02 -0.17 -0.04 0.89 0.71 2h1sA1 ALA 315 H 0.01 0.56 -0.21 -0.55 8.40 8.21 2h1sA1 ALA 315 HA 0.01 -0.03 0.39 -0.75 4.34 3.96 2h1sA1 ALA 315 HB3 0.01 0.01 -0.08 -0.04 1.41 1.31 2h1sA1 GLY 316 H 0.02 0.54 -0.24 -0.55 8.43 8.21 2h1sA1 GLY 316 HA2 0.02 -0.02 0.42 -0.51 4.01 3.93 2h1sA1 GLY 316 HA3 0.03 0.03 0.27 -0.51 4.01 3.82 2h1sA1 LEU 317 H 0.03 0.64 -0.06 -0.55 8.37 8.43 2h1sA1 LEU 317 HA 0.04 0.04 0.41 -0.75 4.35 4.08 2h1sA1 LEU 317 HB2 0.02 0.09 0.11 -0.04 1.64 1.81 2h1sA1 LEU 317 HB3 0.00 -0.03 -0.08 -0.04 1.64 1.48 2h1sA1 LEU 317 HG 0.03 0.03 -0.02 -0.04 1.64 1.64 2h1sA1 LEU 317 HD13 0.06 0.02 -0.12 -0.04 0.93 0.85 2h1sA1 LEU 317 HD23 0.02 -0.03 -0.14 -0.04 0.89 0.70 2h1sA1 ARG 318 H 0.01 0.36 -0.38 -0.55 8.46 7.89 2h1sA1 ARG 318 HA 0.00 0.12 0.58 -0.75 4.34 4.29 2h1sA1 ARG 318 HB2 0.01 0.03 0.10 -0.04 1.90 2.00 2h1sA1 ARG 318 HB3 0.00 -0.09 0.16 -0.04 1.80 1.83 2h1sA1 ARG 318 HG2 -0.00 -0.07 -0.00 -0.04 1.67 1.56 2h1sA1 ARG 318 HG3 0.00 0.01 -0.11 -0.04 1.67 1.52 2h1sA1 ARG 318 HD2 0.00 0.12 -0.12 -0.04 3.22 3.19 2h1sA1 ARG 318 HD3 0.00 -0.09 -0.03 -0.04 3.22 3.06 2h1sA1 GLY 319 H 0.02 0.47 -0.36 -0.55 8.43 8.01 2h1sA1 GLY 319 HA2 0.01 0.04 0.32 -0.51 4.01 3.88 2h1sA1 GLY 319 HA3 0.01 -0.04 0.40 -0.51 4.01 3.86 2h1sA1 GLU 320 H 0.01 0.46 -0.15 -0.55 8.60 8.38 2h1sA1 GLU 320 HA 0.01 0.12 0.72 -0.75 4.29 4.38 2h1sA1 GLU 320 HB2 0.01 0.00 -0.02 -0.04 2.09 2.04 2h1sA1 GLU 320 HB3 0.01 -0.06 0.09 -0.04 1.99 1.98 2h1sA1 GLU 320 HG2 0.01 0.09 -0.16 -0.04 2.34 2.24 2h1sA1 GLU 320 HG3 0.01 0.01 -0.14 -0.04 2.34 2.18 2h1sA1 PRO 321 HA 0.01 0.13 0.38 -0.51 4.44 4.45 2h1sA1 PRO 321 HB2 0.01 0.01 0.03 -0.04 2.28 2.29 2h1sA1 PRO 321 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2h1sA1 PRO 321 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 2h1sA1 PRO 321 HG3 0.01 0.01 0.06 -0.04 2.03 2.06 2h1sA1 PRO 321 HD2 0.01 0.09 0.20 -0.04 3.68 3.94 2h1sA1 PRO 321 HD3 0.01 0.14 0.12 -0.04 3.65 3.87 2h1sA1 PRO 323 HA 0.01 -0.05 0.17 -0.51 4.44 4.06 2h1sA1 PRO 323 HB2 -0.00 -0.02 -0.05 -0.04 2.28 2.16 2h1sA1 PRO 323 HB3 0.00 -0.02 0.06 -0.04 2.02 2.01 2h1sA1 PRO 323 HG2 0.01 -0.00 -0.01 -0.04 2.03 1.98 2h1sA1 PRO 323 HG3 0.00 -0.01 -0.04 -0.04 2.03 1.94 2h1sA1 PRO 323 HD2 0.02 0.03 -0.30 -0.04 3.68 3.38 2h1sA1 PRO 323 HD3 0.01 0.10 0.24 -0.04 3.65 3.96 2h1sA1 SER 324 H 0.02 0.20 0.07 -0.55 8.46 8.21 2h1sA1 SER 324 HA 0.04 0.03 0.47 -0.75 4.49 4.28 2h1sA1 SER 324 HB2 -0.03 -0.05 0.12 -0.04 3.95 3.95 2h1sA1 SER 324 HB3 -0.03 0.05 -0.08 -0.04 3.93 3.83 2h1sA1 GLU 325 H 0.08 0.14 0.12 -0.55 8.60 8.39 2h1sA1 GLU 325 HA 0.11 0.23 0.96 -0.75 4.29 4.84 2h1sA1 GLU 325 HB2 0.04 0.02 0.07 -0.04 2.09 2.19 2h1sA1 GLU 325 HB3 0.05 -0.04 0.14 -0.04 1.99 2.09 2h1sA1 GLU 325 HG2 0.02 -0.01 -0.18 -0.04 2.34 2.12 2h1sA1 GLU 325 HG3 0.03 0.14 0.19 -0.04 2.34 2.65 2h1sA1 LEU 326 H 0.04 0.70 0.21 -0.55 8.37 8.77 2h1sA1 LEU 326 HA -0.10 0.16 0.70 -0.75 4.35 4.35 2h1sA1 LEU 326 HB2 -0.70 -0.00 -0.08 -0.04 1.64 0.82 2h1sA1 LEU 326 HB3 -0.18 0.04 -0.00 -0.04 1.64 1.45 2h1sA1 LEU 326 HG -0.17 0.02 0.02 -0.04 1.64 1.46 2h1sA1 LEU 326 HD13 -0.40 -0.01 0.00 -0.04 0.93 0.49 2h1sA1 LEU 326 HD23 -0.26 -0.01 -0.05 -0.04 0.89 0.52