============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 5 0.840 12.013 -31.224 -40.267 -99.200 -91.000 TYR 36 0.840 -11.836 -37.526 -44.724 -99.200 -91.000 PHE 47 1.000 -7.270 -30.297 -37.233 -99.200 -91.000 TYR 53 0.840 6.837 -32.800 -28.914 -99.200 -91.000 HIS 87 0.900 -4.239 -14.401 -30.182 -99.200 -91.000 TYR 89 0.840 -8.267 -13.328 -36.341 -99.200 -91.000 PHE 99 1.000 -0.395 -9.624 -41.440 -99.200 -91.000 TYR 115 0.840 -0.505 -17.021 -43.720 -99.200 -91.000 TRP 123 1.040 2.074 -13.334 -52.679 -99.200 -91.000 TRP6 123 1.020 4.114 -13.956 -51.657 -99.200 -91.000 HIS 139 0.900 -1.608 -23.428 -57.766 -99.200 -91.000 TYR 148 0.840 12.096 -23.980 -44.835 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r8yO1 LEU 8 HA 0.01 -0.01 0.14 -0.75 4.35 3.73 2r8yO1 ALA 9 H 0.01 0.16 0.09 -0.55 8.40 8.12 2r8yO1 ALA 9 HA 0.03 -0.01 0.63 -0.75 4.34 4.23 2r8yO1 ALA 9 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 2r8yO1 THR 10 H 0.05 0.21 -0.02 -0.55 8.28 7.96 2r8yO1 THR 10 HA 0.03 0.24 0.78 -0.75 4.39 4.68 2r8yO1 THR 10 HB 0.11 -0.07 0.10 -0.04 4.32 4.42 2r8yO1 THR 10 HG23 0.03 0.07 -0.21 -0.04 1.22 1.07 2r8yO1 CYS 11 H -0.02 0.20 0.10 -0.55 8.50 8.23 2r8yO1 CYS 11 HA -0.08 0.14 0.40 -0.75 4.58 4.28 2r8yO1 CYS 11 HB2 -0.23 0.02 0.11 -0.04 2.97 2.83 2r8yO1 CYS 11 HB3 -0.12 0.03 0.07 -0.04 2.97 2.91 2r8yO1 TYR 12 H 0.12 0.03 -0.43 -0.55 8.29 7.46 2r8yO1 TYR 12 HA 0.04 0.19 0.84 -0.75 4.56 4.87 2r8yO1 TYR 12 HB2 0.10 0.08 -0.02 -0.04 3.06 3.18 2r8yO1 TYR 12 HB3 0.08 -0.06 0.10 -0.04 2.98 3.05 2r8yO1 TYR 12 HD2 0.05 0.03 -0.02 -0.04 7.15 7.17 2r8yO1 TYR 12 HE2 0.04 0.02 -0.05 -0.04 6.85 6.83 2r8yO1 GLY 13 H 0.10 0.18 -0.22 -0.55 8.43 7.94 2r8yO1 GLY 13 HA2 0.06 0.03 0.31 -0.51 4.01 3.91 2r8yO1 GLY 13 HA3 0.10 0.19 0.71 -0.51 4.01 4.50 2r8yO1 PRO 14 HA 0.05 0.17 0.60 -0.51 4.44 4.76 2r8yO1 PRO 14 HB2 0.05 -0.00 -0.02 -0.04 2.28 2.26 2r8yO1 PRO 14 HB3 0.04 0.05 0.02 -0.04 2.02 2.08 2r8yO1 PRO 14 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 2r8yO1 PRO 14 HG3 0.03 0.02 0.08 -0.04 2.03 2.11 2r8yO1 PRO 14 HD2 0.05 0.12 0.20 -0.04 3.68 4.01 2r8yO1 PRO 14 HD3 0.04 0.09 0.21 -0.04 3.65 3.95 2r8yO1 VAL 15 H 0.04 0.82 0.36 -0.55 8.24 8.91 2r8yO1 VAL 15 HA 0.11 0.13 0.76 -0.75 4.13 4.38 2r8yO1 VAL 15 HB -0.03 -0.11 0.10 -0.04 2.12 2.04 2r8yO1 VAL 15 HG13 0.01 0.02 -0.14 -0.04 0.97 0.83 2r8yO1 VAL 15 HG23 -0.03 0.08 -0.11 -0.04 0.95 0.86 2r8yO1 SER 16 H 0.07 0.12 0.15 -0.55 8.46 8.26 2r8yO1 SER 16 HA 0.03 0.15 0.56 -0.75 4.49 4.48 2r8yO1 SER 16 HB2 0.03 -0.02 0.19 -0.04 3.95 4.11 2r8yO1 SER 16 HB3 0.05 0.13 0.16 -0.04 3.93 4.23 2r8yO1 ALA 17 H 0.02 0.17 0.22 -0.55 8.40 8.26 2r8yO1 ALA 17 HA 0.01 0.18 0.54 -0.75 4.34 4.31 2r8yO1 ALA 17 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 2r8yO1 ASP 18 H 0.02 0.05 -0.07 -0.55 8.40 7.86 2r8yO1 ASP 18 HA 0.01 0.13 0.48 -0.75 4.63 4.51 2r8yO1 ASP 18 HB2 0.02 -0.01 0.11 -0.04 2.71 2.80 2r8yO1 ASP 18 HB3 0.03 -0.01 0.07 -0.04 2.70 2.75 2r8yO1 VAL 19 H 0.02 0.00 -0.24 -0.55 8.24 7.47 2r8yO1 VAL 19 HA 0.02 0.12 0.45 -0.75 4.13 3.96 2r8yO1 VAL 19 HB 0.01 -0.04 0.13 -0.04 2.12 2.17 2r8yO1 VAL 19 HG13 -0.18 0.01 -0.17 -0.04 0.97 0.59 2r8yO1 VAL 19 HG23 0.11 -0.01 0.00 -0.04 0.95 1.01 2r8yO1 MET 20 H -0.01 0.44 -0.23 -0.55 8.47 8.12 2r8yO1 MET 20 HA -0.04 0.04 0.37 -0.75 4.52 4.14 2r8yO1 MET 20 HB2 -0.02 0.06 0.06 -0.04 2.15 2.21 2r8yO1 MET 20 HB3 -0.01 0.04 0.10 -0.04 2.03 2.12 2r8yO1 MET 20 HG2 -0.01 0.04 -0.02 -0.04 2.63 2.60 2r8yO1 MET 20 HG3 -0.01 0.02 -0.01 -0.04 2.56 2.52 2r8yO1 MET 20 HE3 -0.01 0.02 -0.13 -0.04 2.10 1.94 2r8yO1 ALA 21 H -0.00 0.49 -0.12 -0.55 8.40 8.23 2r8yO1 ALA 21 HA -0.00 0.08 0.51 -0.75 4.34 4.17 2r8yO1 ALA 21 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 2r8yO1 LYS 22 H 0.00 0.42 -0.20 -0.55 8.42 8.09 2r8yO1 LYS 22 HA 0.01 0.06 0.54 -0.75 4.32 4.17 2r8yO1 LYS 22 HB2 0.01 0.04 0.19 -0.04 1.87 2.08 2r8yO1 LYS 22 HB3 0.02 0.00 -0.08 -0.04 1.79 1.69 2r8yO1 LYS 22 HG2 0.02 0.03 0.12 -0.04 1.46 1.59 2r8yO1 LYS 22 HG3 0.02 0.01 0.12 -0.04 1.46 1.56 2r8yO1 LYS 22 HD2 0.04 -0.13 -0.03 -0.04 1.69 1.52 2r8yO1 LYS 22 HD3 0.04 0.09 0.19 -0.04 1.68 1.96 2r8yO1 LYS 22 HE2 0.03 -0.09 0.02 -0.04 2.99 2.91 2r8yO1 LYS 22 HE3 0.05 -0.08 0.03 -0.04 2.99 2.95 2r8yO1 ALA 23 H -0.02 0.48 -0.18 -0.55 8.40 8.14 2r8yO1 ALA 23 HA -0.01 -0.03 0.32 -0.75 4.34 3.87 2r8yO1 ALA 23 HB3 -0.04 0.00 0.01 -0.04 1.41 1.34 2r8yO1 GLU 24 H -0.01 0.24 -0.50 -0.55 8.60 7.79 2r8yO1 GLU 24 HA -0.00 0.05 0.20 -0.75 4.29 3.79 2r8yO1 GLU 24 HB2 -0.00 0.09 0.15 -0.04 2.09 2.29 2r8yO1 GLU 24 HB3 0.00 0.05 0.05 -0.04 1.99 2.05 2r8yO1 GLU 24 HG2 -0.00 0.15 0.04 -0.04 2.34 2.48 2r8yO1 GLU 24 HG3 0.00 -0.08 0.06 -0.04 2.34 2.28 2r8yO1 ASN 25 H 0.00 0.32 -0.39 -0.55 8.53 7.91 2r8yO1 ASN 25 HA 0.00 0.13 0.62 -0.75 4.76 4.76 2r8yO1 ASN 25 HB2 0.01 0.16 0.09 -0.04 2.88 3.10 2r8yO1 ASN 25 HB3 0.01 -0.11 0.11 -0.04 2.79 2.76 2r8yO1 ASN 25 HD21 0.00 -0.07 -0.02 -0.04 7.03 6.90 2r8yO1 ASN 25 HD22 0.00 0.00 0.03 -0.04 7.74 7.73 2r8yO1 ILE 26 H 0.00 0.33 -0.40 -0.55 8.25 7.64 2r8yO1 ILE 26 HA 0.01 0.01 0.25 -0.75 4.18 3.70 2r8yO1 ILE 26 HB 0.01 0.10 0.05 -0.04 1.89 2.00 2r8yO1 ILE 26 HG12 0.01 0.16 0.00 -0.04 1.49 1.62 2r8yO1 ILE 26 HG13 0.01 -0.15 -0.12 -0.04 1.21 0.92 2r8yO1 ILE 26 HG23 0.02 -0.05 -0.27 -0.04 0.93 0.59 2r8yO1 ILE 26 HD13 0.03 -0.04 -0.46 -0.04 0.88 0.36 2r8yO1 ARG 27 H 0.01 0.58 0.44 -0.55 8.46 8.94 2r8yO1 ARG 27 HA 0.00 0.30 1.00 -0.75 4.34 4.88 2r8yO1 ARG 27 HB2 -0.00 -0.01 0.17 -0.04 1.90 2.02 2r8yO1 ARG 27 HB3 -0.00 -0.07 0.16 -0.04 1.80 1.85 2r8yO1 ARG 27 HG2 0.00 0.13 -0.20 -0.04 1.67 1.56 2r8yO1 ARG 27 HG3 -0.00 -0.09 0.07 -0.04 1.67 1.60 2r8yO1 ARG 27 HD2 -0.00 -0.06 0.03 -0.04 3.22 3.14 2r8yO1 ARG 27 HD3 -0.00 -0.08 0.09 -0.04 3.22 3.18 2r8yO1 LEU 28 H 0.01 0.32 0.30 -0.55 8.37 8.46 2r8yO1 LEU 28 HA 0.00 0.19 0.90 -0.75 4.35 4.69 2r8yO1 LEU 28 HB2 -0.02 0.07 -0.13 -0.04 1.64 1.51 2r8yO1 LEU 28 HB3 0.01 0.01 0.07 -0.04 1.64 1.69 2r8yO1 LEU 28 HG 0.03 -0.07 -0.39 -0.04 1.64 1.17 2r8yO1 LEU 28 HD13 -0.03 -0.00 -0.27 -0.04 0.93 0.59 2r8yO1 LEU 28 HD23 -0.03 -0.00 -0.18 -0.04 0.89 0.63 2r8yO1 LEU 29 H 0.01 0.85 0.20 -0.55 8.37 8.89 2r8yO1 LEU 29 HA 0.02 0.17 1.01 -0.75 4.35 4.79 2r8yO1 LEU 29 HB2 0.01 0.05 -0.10 -0.04 1.64 1.56 2r8yO1 LEU 29 HB3 0.01 0.08 0.15 -0.04 1.64 1.84 2r8yO1 LEU 29 HG -0.01 -0.07 -0.32 -0.04 1.64 1.19 2r8yO1 LEU 29 HD13 0.01 0.01 -0.17 -0.04 0.93 0.74 2r8yO1 LEU 29 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 2r8yO1 ILE 30 H -0.02 0.94 0.39 -0.55 8.25 9.01 2r8yO1 ILE 30 HA -0.05 0.20 0.88 -0.75 4.18 4.45 2r8yO1 ILE 30 HB -0.11 -0.02 0.09 -0.04 1.89 1.81 2r8yO1 ILE 30 HG12 0.07 -0.02 -0.21 -0.04 1.49 1.29 2r8yO1 ILE 30 HG13 0.09 0.10 -0.17 -0.04 1.21 1.19 2r8yO1 ILE 30 HG23 -0.10 -0.04 -0.23 -0.04 0.93 0.51 2r8yO1 ILE 30 HD13 0.31 -0.01 -0.15 -0.04 0.88 0.99 2r8yO1 LEU 31 H -0.11 0.63 0.42 -0.55 8.37 8.77 2r8yO1 LEU 31 HA -0.26 0.13 1.14 -0.75 4.35 4.61 2r8yO1 LEU 31 HB2 -0.03 -0.05 0.09 -0.04 1.64 1.62 2r8yO1 LEU 31 HB3 -0.03 0.04 0.09 -0.04 1.64 1.69 2r8yO1 LEU 31 HG -0.04 0.14 -0.25 -0.04 1.64 1.45 2r8yO1 LEU 31 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.79 2r8yO1 LEU 31 HD23 -0.04 0.02 -0.16 -0.04 0.89 0.67 2r8yO1 ASP 32 H -0.18 0.52 0.32 -0.55 8.40 8.51 2r8yO1 ASP 32 HA 0.02 0.31 0.84 -0.75 4.63 5.05 2r8yO1 ASP 32 HB2 0.14 0.05 0.23 -0.04 2.71 3.09 2r8yO1 ASP 32 HB3 0.06 0.01 0.13 -0.04 2.70 2.86 2r8yO1 VAL 33 H 0.06 0.09 0.10 -0.55 8.24 7.94 2r8yO1 VAL 33 HA 0.09 0.22 0.79 -0.75 4.13 4.47 2r8yO1 VAL 33 HB 0.07 -0.13 0.18 -0.04 2.12 2.20 2r8yO1 VAL 33 HG13 0.13 0.01 -0.15 -0.04 0.97 0.91 2r8yO1 VAL 33 HG23 0.11 0.05 -0.12 -0.04 0.95 0.95 2r8yO1 ASP 34 H 0.04 0.10 0.13 -0.55 8.40 8.13 2r8yO1 ASP 34 HA -0.01 -0.02 0.25 -0.75 4.63 4.09 2r8yO1 ASP 34 HB2 0.02 -0.01 0.17 -0.04 2.71 2.85 2r8yO1 ASP 34 HB3 0.00 0.16 -0.04 -0.04 2.70 2.77 2r8yO1 GLY 35 H -0.01 -0.03 0.06 -0.55 8.43 7.90 2r8yO1 GLY 35 HA2 0.01 0.08 0.06 -0.51 4.01 3.64 2r8yO1 GLY 35 HA3 0.02 0.16 0.60 -0.51 4.01 4.28 2r8yO1 VAL 36 H 0.02 0.35 -0.24 -0.55 8.24 7.83 2r8yO1 VAL 36 HA 0.03 0.13 0.90 -0.75 4.13 4.43 2r8yO1 VAL 36 HB 0.03 0.11 -0.18 -0.04 2.12 2.04 2r8yO1 VAL 36 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 2r8yO1 VAL 36 HG23 0.05 0.03 -0.38 -0.04 0.95 0.61 2r8yO1 LEU 37 H 0.05 0.59 0.31 -0.55 8.37 8.77 2r8yO1 LEU 37 HA 0.08 0.02 0.82 -0.75 4.35 4.52 2r8yO1 LEU 37 HB2 0.16 -0.02 0.18 -0.04 1.64 1.91 2r8yO1 LEU 37 HB3 0.32 -0.03 0.12 -0.04 1.64 2.02 2r8yO1 LEU 37 HG 0.08 0.05 0.02 -0.04 1.64 1.74 2r8yO1 LEU 37 HD13 0.12 0.02 -0.05 -0.04 0.93 0.97 2r8yO1 LEU 37 HD23 0.11 -0.01 0.01 -0.04 0.89 0.95 2r8yO1 SER 38 H -0.01 0.09 0.02 -0.55 8.46 8.01 2r8yO1 SER 38 HA -0.07 0.36 0.75 -0.75 4.49 4.78 2r8yO1 SER 38 HB2 -0.12 0.02 0.22 -0.04 3.95 4.03 2r8yO1 SER 38 HB3 -0.28 0.15 -0.05 -0.04 3.93 3.71 2r8yO1 ASP 39 H -0.02 0.23 0.09 -0.55 8.40 8.15 2r8yO1 ASP 39 HA -0.00 0.33 0.54 -0.75 4.63 4.74 2r8yO1 ASP 39 HB2 0.00 0.07 0.15 -0.04 2.71 2.90 2r8yO1 ASP 39 HB3 0.01 0.08 0.05 -0.04 2.70 2.79 2r8yO1 GLY 40 H -0.03 -0.10 -0.38 -0.55 8.43 7.38 2r8yO1 GLY 40 HA2 -0.01 -0.13 0.09 -0.51 4.01 3.44 2r8yO1 GLY 40 HA3 -0.01 0.29 0.54 -0.51 4.01 4.32 2r8yO1 LEU 41 H -0.03 -0.05 -0.17 -0.55 8.37 7.58 2r8yO1 LEU 41 HA -0.10 0.20 0.60 -0.75 4.35 4.30 2r8yO1 LEU 41 HB2 -0.03 -0.09 0.01 -0.04 1.64 1.48 2r8yO1 LEU 41 HB3 -0.36 0.07 -0.07 -0.04 1.64 1.23 2r8yO1 LEU 41 HG -0.05 -0.01 -0.15 -0.04 1.64 1.39 2r8yO1 LEU 41 HD13 -0.09 0.01 -0.05 -0.04 0.93 0.76 2r8yO1 LEU 41 HD23 -0.11 0.03 -0.08 -0.04 0.89 0.69 2r8yO1 ILE 42 H -0.14 0.29 0.13 -0.55 8.25 7.98 2r8yO1 ILE 42 HA 0.02 0.14 0.82 -0.75 4.18 4.41 2r8yO1 ILE 42 HB -0.04 0.02 0.16 -0.04 1.89 1.99 2r8yO1 ILE 42 HG12 -0.03 0.06 -0.14 -0.04 1.49 1.35 2r8yO1 ILE 42 HG13 -0.01 0.01 -0.03 -0.04 1.21 1.14 2r8yO1 ILE 42 HG23 0.01 0.01 -0.12 -0.04 0.93 0.79 2r8yO1 ILE 42 HD13 -0.00 0.02 -0.14 -0.04 0.88 0.71 2r8yO1 TYR 43 H 0.27 0.47 0.18 -0.55 8.29 8.66 2r8yO1 TYR 43 HA -0.01 0.14 0.78 -0.75 4.56 4.72 2r8yO1 TYR 43 HB2 -0.01 -0.11 0.12 -0.04 3.06 3.01 2r8yO1 TYR 43 HB3 -0.00 0.06 -0.04 -0.04 2.98 2.95 2r8yO1 TYR 43 HD2 -0.02 0.05 -0.12 -0.04 7.15 7.02 2r8yO1 TYR 43 HE2 -0.02 -0.01 -0.09 -0.04 6.85 6.69 2r8yO1 MET 44 H 0.05 0.25 0.22 -0.55 8.47 8.44 2r8yO1 MET 44 HA 0.05 0.32 0.94 -0.75 4.52 5.08 2r8yO1 MET 44 HB2 0.01 -0.02 0.06 -0.04 2.15 2.16 2r8yO1 MET 44 HB3 0.02 0.06 0.02 -0.04 2.03 2.09 2r8yO1 MET 44 HG2 0.02 0.05 -0.07 -0.04 2.63 2.60 2r8yO1 MET 44 HG3 0.01 -0.05 -0.49 -0.04 2.56 1.99 2r8yO1 MET 44 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 2r8yO1 GLY 45 H 0.03 0.48 0.19 -0.55 8.43 8.59 2r8yO1 GLY 45 HA2 0.03 0.24 0.93 -0.51 4.01 4.71 2r8yO1 GLY 45 HA3 0.03 -0.04 0.28 -0.51 4.01 3.77 2r8yO1 ASN 46 H 0.02 0.19 0.17 -0.55 8.53 8.36 2r8yO1 ASN 46 HA 0.01 0.14 0.34 -0.75 4.76 4.51 2r8yO1 ASN 46 HB2 0.01 -0.02 0.13 -0.04 2.88 2.97 2r8yO1 ASN 46 HB3 0.01 0.07 0.08 -0.04 2.79 2.91 2r8yO1 ASN 46 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 2r8yO1 ASN 46 HD22 0.01 0.01 0.05 -0.04 7.74 7.77 2r8yO1 ASN 47 H 0.01 0.00 -0.19 -0.55 8.53 7.81 2r8yO1 ASN 47 HA 0.01 0.27 0.85 -0.75 4.76 5.14 2r8yO1 ASN 47 HB2 0.01 -0.07 0.05 -0.04 2.88 2.83 2r8yO1 ASN 47 HB3 0.01 0.07 0.18 -0.04 2.79 3.00 2r8yO1 ASN 47 HD21 0.01 0.02 -0.06 -0.04 7.03 6.96 2r8yO1 ASN 47 HD22 0.01 0.09 -0.00 -0.04 7.74 7.80 2r8yO1 GLY 48 H 0.02 0.43 -0.36 -0.55 8.43 7.97 2r8yO1 GLY 48 HA2 0.02 0.08 0.30 -0.51 4.01 3.89 2r8yO1 GLY 48 HA3 0.01 0.11 0.43 -0.51 4.01 4.05 2r8yO1 GLU 49 H 0.02 -0.10 -0.36 -0.55 8.60 7.61 2r8yO1 GLU 49 HA 0.02 0.10 0.48 -0.75 4.29 4.14 2r8yO1 GLU 49 HB2 0.03 -0.07 -0.15 -0.04 2.09 1.86 2r8yO1 GLU 49 HB3 0.02 0.06 -0.01 -0.04 1.99 2.02 2r8yO1 GLU 49 HG2 0.01 0.07 -0.04 -0.04 2.34 2.34 2r8yO1 GLU 49 HG3 0.02 0.11 -0.08 -0.04 2.34 2.34 2r8yO1 GLU 50 H 0.03 0.22 0.21 -0.55 8.60 8.52 2r8yO1 GLU 50 HA 0.06 0.39 0.83 -0.75 4.29 4.81 2r8yO1 GLU 50 HB2 0.04 0.09 0.00 -0.04 2.09 2.18 2r8yO1 GLU 50 HB3 0.04 -0.12 0.12 -0.04 1.99 1.99 2r8yO1 GLU 50 HG2 0.06 -0.07 -0.27 -0.04 2.34 2.02 2r8yO1 GLU 50 HG3 0.05 0.17 0.08 -0.04 2.34 2.60 2r8yO1 LEU 51 H 0.11 0.47 0.21 -0.55 8.37 8.61 2r8yO1 LEU 51 HA 0.03 0.17 0.83 -0.75 4.35 4.63 2r8yO1 LEU 51 HB2 -0.07 -0.06 -0.01 -0.04 1.64 1.47 2r8yO1 LEU 51 HB3 -0.11 0.04 0.03 -0.04 1.64 1.56 2r8yO1 LEU 51 HG 0.00 -0.07 -0.37 -0.04 1.64 1.16 2r8yO1 LEU 51 HD13 -0.12 0.01 -0.10 -0.04 0.93 0.67 2r8yO1 LEU 51 HD23 -0.02 0.03 0.00 -0.04 0.89 0.86 2r8yO1 LYS 52 H 0.02 0.35 0.18 -0.55 8.42 8.41 2r8yO1 LYS 52 HA 0.02 0.13 0.54 -0.75 4.32 4.26 2r8yO1 LYS 52 HB2 -0.01 -0.02 -0.18 -0.04 1.87 1.63 2r8yO1 LYS 52 HB3 -0.20 0.01 -0.12 -0.04 1.79 1.44 2r8yO1 LYS 52 HG2 -0.32 -0.02 0.02 -0.04 1.46 1.10 2r8yO1 LYS 52 HG3 -0.08 0.15 0.11 -0.04 1.46 1.60 2r8yO1 LYS 52 HD2 -0.40 0.04 -0.18 -0.04 1.69 1.10 2r8yO1 LYS 52 HD3 -0.15 -0.11 -0.13 -0.04 1.68 1.24 2r8yO1 LYS 52 HE2 0.07 -0.01 -0.15 -0.04 2.99 2.86 2r8yO1 LYS 52 HE3 0.08 -0.06 -0.12 -0.04 2.99 2.85 2r8yO1 ALA 53 H -0.16 0.15 0.13 -0.55 8.40 7.97 2r8yO1 ALA 53 HA -0.07 0.19 0.90 -0.75 4.34 4.61 2r8yO1 ALA 53 HB3 -0.05 0.01 0.05 -0.04 1.41 1.38 2r8yO1 PHE 54 H 0.15 0.21 0.20 -0.55 8.34 8.35 2r8yO1 PHE 54 HA 0.02 0.31 0.94 -0.75 4.62 5.13 2r8yO1 PHE 54 HB2 0.01 0.05 0.02 -0.04 3.15 3.19 2r8yO1 PHE 54 HB3 0.02 0.00 0.06 -0.04 3.06 3.10 2r8yO1 PHE 54 HD2 0.01 0.05 -0.05 -0.04 7.28 7.25 2r8yO1 PHE 54 HE2 0.02 -0.02 -0.15 -0.04 7.38 7.18 2r8yO1 PHE 54 HZ 0.02 -0.08 -0.18 -0.04 7.32 7.04 2r8yO1 ASN 55 H 0.18 0.20 0.20 -0.55 8.53 8.56 2r8yO1 ASN 55 HA 0.08 0.23 0.92 -0.75 4.76 5.24 2r8yO1 ASN 55 HB2 0.06 0.29 0.01 -0.04 2.88 3.20 2r8yO1 ASN 55 HB3 0.08 -0.25 0.04 -0.04 2.79 2.63 2r8yO1 ASN 55 HD21 0.04 0.06 -0.01 -0.04 7.03 7.08 2r8yO1 ASN 55 HD22 0.04 0.43 0.14 -0.04 7.74 8.30 2r8yO1 VAL 56 H 0.06 0.29 0.13 -0.55 8.24 8.18 2r8yO1 VAL 56 HA 0.07 0.05 0.33 -0.75 4.13 3.83 2r8yO1 VAL 56 HB 0.06 0.06 -0.30 -0.04 2.12 1.89 2r8yO1 VAL 56 HG13 0.04 0.08 0.02 -0.04 0.97 1.07 2r8yO1 VAL 56 HG23 0.03 0.02 -0.02 -0.04 0.95 0.95 2r8yO1 ARG 57 H 0.06 0.13 -0.17 -0.55 8.46 7.93 2r8yO1 ARG 57 HA 0.07 0.13 0.39 -0.75 4.34 4.18 2r8yO1 ARG 57 HB2 0.03 0.10 0.05 -0.04 1.90 2.04 2r8yO1 ARG 57 HB3 0.05 -0.04 0.01 -0.04 1.80 1.78 2r8yO1 ARG 57 HG2 0.08 -0.10 -0.15 -0.04 1.67 1.46 2r8yO1 ARG 57 HG3 0.08 -0.00 -0.08 -0.04 1.67 1.63 2r8yO1 ARG 57 HD2 0.08 0.06 -0.00 -0.04 3.22 3.31 2r8yO1 ARG 57 HD3 0.05 0.05 -0.02 -0.04 3.22 3.26 2r8yO1 ASP 58 H 0.08 0.14 -0.36 -0.55 8.40 7.71 2r8yO1 ASP 58 HA 0.09 -0.03 0.52 -0.75 4.63 4.46 2r8yO1 ASP 58 HB2 0.10 0.26 0.17 -0.04 2.71 3.20 2r8yO1 ASP 58 HB3 0.08 0.07 -0.03 -0.04 2.70 2.78 2r8yO1 GLY 59 H 0.08 0.31 -0.09 -0.55 8.43 8.19 2r8yO1 GLY 59 HA2 0.02 0.06 0.42 -0.51 4.01 4.01 2r8yO1 GLY 59 HA3 0.05 -0.04 0.35 -0.51 4.01 3.86 2r8yO1 TYR 60 H 0.19 0.48 -0.07 -0.55 8.29 8.33 2r8yO1 TYR 60 HA 0.01 0.11 0.33 -0.75 4.56 4.25 2r8yO1 TYR 60 HB2 0.02 -0.09 -0.04 -0.04 3.06 2.92 2r8yO1 TYR 60 HB3 0.03 0.11 0.04 -0.04 2.98 3.12 2r8yO1 TYR 60 HD2 0.02 -0.06 -0.43 -0.04 7.15 6.64 2r8yO1 TYR 60 HE2 0.01 0.12 -0.14 -0.04 6.85 6.81 2r8yO1 GLY 61 H 0.18 0.29 -0.24 -0.55 8.43 8.11 2r8yO1 GLY 61 HA2 0.09 0.07 0.40 -0.51 4.01 4.07 2r8yO1 GLY 61 HA3 0.10 -0.05 0.29 -0.51 4.01 3.84 2r8yO1 ILE 62 H 0.03 0.53 -0.09 -0.55 8.25 8.17 2r8yO1 ILE 62 HA 0.00 0.04 0.43 -0.75 4.18 3.90 2r8yO1 ILE 62 HB -0.00 0.04 0.14 -0.04 1.89 2.03 2r8yO1 ILE 62 HG12 0.01 0.02 -0.06 -0.04 1.49 1.42 2r8yO1 ILE 62 HG13 0.03 -0.03 -0.06 -0.04 1.21 1.10 2r8yO1 ILE 62 HG23 -0.01 0.02 -0.13 -0.04 0.93 0.76 2r8yO1 ILE 62 HD13 0.02 -0.05 -0.17 -0.04 0.88 0.64 2r8yO1 ARG 63 H -0.05 0.57 -0.03 -0.55 8.46 8.39 2r8yO1 ARG 63 HA -0.06 0.12 0.58 -0.75 4.34 4.22 2r8yO1 ARG 63 HB2 -0.18 0.00 0.28 -0.04 1.90 1.96 2r8yO1 ARG 63 HB3 -0.12 0.01 0.13 -0.04 1.80 1.78 2r8yO1 ARG 63 HG2 -0.04 0.10 0.15 -0.04 1.67 1.84 2r8yO1 ARG 63 HG3 -0.06 -0.14 0.13 -0.04 1.67 1.55 2r8yO1 ARG 63 HD2 -0.04 0.14 0.10 -0.04 3.22 3.37 2r8yO1 ARG 63 HD3 -0.04 0.00 0.09 -0.04 3.22 3.23 2r8yO1 CYS 64 H -0.16 0.38 -0.22 -0.55 8.50 7.94 2r8yO1 CYS 64 HA -0.12 0.20 0.30 -0.75 4.58 4.20 2r8yO1 CYS 64 HB2 -0.06 0.06 0.08 -0.04 2.97 3.01 2r8yO1 CYS 64 HB3 -0.04 -0.01 -0.14 -0.04 2.97 2.74 2r8yO1 ALA 65 H -0.03 0.40 -0.18 -0.55 8.40 8.05 2r8yO1 ALA 65 HA -0.01 0.06 0.39 -0.75 4.34 4.02 2r8yO1 ALA 65 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.40 2r8yO1 LEU 66 H -0.02 0.51 -0.08 -0.55 8.37 8.23 2r8yO1 LEU 66 HA -0.00 0.21 0.43 -0.75 4.35 4.24 2r8yO1 LEU 66 HB2 -0.03 0.07 0.23 -0.04 1.64 1.87 2r8yO1 LEU 66 HB3 -0.02 -0.05 0.09 -0.04 1.64 1.62 2r8yO1 LEU 66 HG -0.01 0.00 0.09 -0.04 1.64 1.69 2r8yO1 LEU 66 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.73 2r8yO1 LEU 66 HD23 0.01 0.00 0.15 -0.04 0.89 1.02 2r8yO1 THR 67 H -0.04 0.50 -0.27 -0.55 8.28 7.93 2r8yO1 THR 67 HA -0.02 0.06 0.72 -0.75 4.39 4.39 2r8yO1 THR 67 HB -0.03 -0.10 0.21 -0.04 4.32 4.35 2r8yO1 THR 67 HG23 -0.04 -0.00 0.04 -0.04 1.22 1.18 2r8yO1 SER 68 H -0.02 0.46 -0.54 -0.55 8.46 7.82 2r8yO1 SER 68 HA -0.01 0.12 0.83 -0.75 4.49 4.68 2r8yO1 SER 68 HB2 -0.01 0.01 0.14 -0.04 3.95 4.05 2r8yO1 SER 68 HB3 -0.00 -0.06 0.17 -0.04 3.93 3.99 2r8yO1 ASP 69 H -0.01 0.17 -0.16 -0.55 8.40 7.86 2r8yO1 ASP 69 HA 0.00 -0.02 0.27 -0.75 4.63 4.13 2r8yO1 ASP 69 HB2 -0.00 -0.07 -0.17 -0.04 2.71 2.42 2r8yO1 ASP 69 HB3 -0.00 0.16 0.07 -0.04 2.70 2.89 2r8yO1 ILE 70 H -0.00 0.43 -0.29 -0.55 8.25 7.84 2r8yO1 ILE 70 HA 0.00 0.25 0.84 -0.75 4.18 4.52 2r8yO1 ILE 70 HB 0.00 -0.12 -0.04 -0.04 1.89 1.69 2r8yO1 ILE 70 HG12 0.00 0.23 -0.07 -0.04 1.49 1.61 2r8yO1 ILE 70 HG13 0.00 0.16 -0.30 -0.04 1.21 1.03 2r8yO1 ILE 70 HG23 0.01 -0.02 -0.34 -0.04 0.93 0.53 2r8yO1 ILE 70 HD13 0.00 -0.05 -0.12 -0.04 0.88 0.67 2r8yO1 GLU 71 H 0.00 0.85 0.26 -0.55 8.60 9.17 2r8yO1 GLU 71 HA 0.03 0.09 0.67 -0.75 4.29 4.32 2r8yO1 GLU 71 HB2 -0.01 0.20 0.23 -0.04 2.09 2.47 2r8yO1 GLU 71 HB3 -0.01 -0.12 -0.03 -0.04 1.99 1.78 2r8yO1 GLU 71 HG2 0.02 0.06 0.01 -0.04 2.34 2.40 2r8yO1 GLU 71 HG3 -0.00 0.00 0.02 -0.04 2.34 2.32 2r8yO1 VAL 72 H 0.06 0.21 0.21 -0.55 8.24 8.16 2r8yO1 VAL 72 HA 0.02 0.32 1.04 -0.75 4.13 4.75 2r8yO1 VAL 72 HB 0.02 -0.01 0.13 -0.04 2.12 2.22 2r8yO1 VAL 72 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.78 2r8yO1 VAL 72 HG23 0.01 0.04 -0.19 -0.04 0.95 0.77 2r8yO1 ALA 73 H 0.03 0.72 0.34 -0.55 8.40 8.94 2r8yO1 ALA 73 HA 0.12 0.22 1.03 -0.75 4.34 4.96 2r8yO1 ALA 73 HB3 0.12 -0.01 -0.04 -0.04 1.41 1.44 2r8yO1 ILE 74 H 0.13 0.74 0.43 -0.55 8.25 9.00 2r8yO1 ILE 74 HA 0.03 0.26 1.06 -0.75 4.18 4.77 2r8yO1 ILE 74 HB 0.06 -0.02 0.11 -0.04 1.89 2.00 2r8yO1 ILE 74 HG12 0.03 0.06 -0.05 -0.04 1.49 1.49 2r8yO1 ILE 74 HG13 0.03 0.04 -0.40 -0.04 1.21 0.84 2r8yO1 ILE 74 HG23 0.07 -0.02 -0.20 -0.04 0.93 0.74 2r8yO1 ILE 74 HD13 0.03 -0.03 -0.12 -0.04 0.88 0.72 2r8yO1 ILE 75 H 0.04 0.56 0.22 -0.55 8.25 8.52 2r8yO1 ILE 75 HA 0.18 0.28 0.86 -0.75 4.18 4.75 2r8yO1 ILE 75 HB 0.14 -0.04 0.07 -0.04 1.89 2.02 2r8yO1 ILE 75 HG12 -0.03 0.02 -0.06 -0.04 1.49 1.38 2r8yO1 ILE 75 HG13 0.13 -0.03 -0.51 -0.04 1.21 0.75 2r8yO1 ILE 75 HG23 0.08 -0.01 -0.15 -0.04 0.93 0.81 2r8yO1 ILE 75 HD13 0.09 0.02 -0.18 -0.04 0.88 0.77 2r8yO1 THR 76 H 0.12 0.76 0.33 -0.55 8.28 8.94 2r8yO1 THR 76 HA 0.08 0.09 1.08 -0.75 4.39 4.88 2r8yO1 THR 76 HB 0.08 -0.03 -0.08 -0.04 4.32 4.25 2r8yO1 THR 76 HG23 0.08 0.09 -0.00 -0.04 1.22 1.35 2r8yO1 GLY 77 H 0.06 0.04 0.22 -0.55 8.43 8.20 2r8yO1 GLY 77 HA2 0.05 0.21 0.19 -0.51 4.01 3.94 2r8yO1 GLY 77 HA3 0.04 0.02 0.26 -0.51 4.01 3.82 2r8yO1 ARG 78 H 0.05 -0.07 -0.01 -0.55 8.46 7.87 2r8yO1 ARG 78 HA 0.03 0.24 0.63 -0.75 4.34 4.48 2r8yO1 ARG 78 HB2 0.04 -0.10 0.04 -0.04 1.90 1.84 2r8yO1 ARG 78 HB3 0.04 0.04 0.02 -0.04 1.80 1.85 2r8yO1 ARG 78 HG2 0.02 0.11 0.01 -0.04 1.67 1.76 2r8yO1 ARG 78 HG3 0.03 -0.06 -0.02 -0.04 1.67 1.57 2r8yO1 ARG 78 HD2 0.01 0.06 -0.02 -0.04 3.22 3.23 2r8yO1 ARG 78 HD3 0.02 -0.08 -0.03 -0.04 3.22 3.09 2r8yO1 LYS 79 H 0.04 0.30 0.11 -0.55 8.42 8.32 2r8yO1 LYS 79 HA 0.05 0.07 0.66 -0.75 4.32 4.34 2r8yO1 LYS 79 HB2 0.04 0.03 -0.11 -0.04 1.87 1.79 2r8yO1 LYS 79 HB3 0.03 0.05 0.08 -0.04 1.79 1.91 2r8yO1 LYS 79 HG2 0.03 -0.02 -0.25 -0.04 1.46 1.18 2r8yO1 LYS 79 HG3 0.03 -0.03 -0.06 -0.04 1.46 1.35 2r8yO1 LYS 79 HD2 0.03 0.05 -0.14 -0.04 1.69 1.58 2r8yO1 LYS 79 HD3 0.02 0.03 -0.06 -0.04 1.68 1.63 2r8yO1 LYS 79 HE2 0.02 0.06 -0.06 -0.04 2.99 2.97 2r8yO1 LYS 79 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.86 2r8yO1 ALA 80 H 0.05 0.25 0.07 -0.55 8.40 8.23 2r8yO1 ALA 80 HA 0.04 0.23 0.75 -0.75 4.34 4.60 2r8yO1 ALA 80 HB3 0.06 0.02 -0.07 -0.04 1.41 1.37 2r8yO1 LYS 81 H 0.03 0.28 0.15 -0.55 8.42 8.33 2r8yO1 LYS 81 HA 0.02 0.12 0.44 -0.75 4.32 4.14 2r8yO1 LYS 81 HB2 0.02 0.08 0.14 -0.04 1.87 2.06 2r8yO1 LYS 81 HB3 0.02 0.01 0.14 -0.04 1.79 1.92 2r8yO1 LYS 81 HG2 0.01 0.07 -0.00 -0.04 1.46 1.50 2r8yO1 LYS 81 HG3 0.01 -0.05 -0.12 -0.04 1.46 1.26 2r8yO1 LYS 81 HD2 0.00 -0.05 0.07 -0.04 1.69 1.67 2r8yO1 LYS 81 HD3 0.01 0.02 0.04 -0.04 1.68 1.70 2r8yO1 LYS 81 HE2 -0.00 0.05 0.00 -0.04 2.99 2.99 2r8yO1 LYS 81 HE3 0.00 0.03 0.00 -0.04 2.99 2.99 2r8yO1 LEU 82 H 0.05 0.11 -0.15 -0.55 8.37 7.83 2r8yO1 LEU 82 HA 0.04 0.12 0.38 -0.75 4.35 4.14 2r8yO1 LEU 82 HB2 0.13 0.07 0.06 -0.04 1.64 1.85 2r8yO1 LEU 82 HB3 0.07 0.09 0.09 -0.04 1.64 1.84 2r8yO1 LEU 82 HG 0.11 -0.17 -0.13 -0.04 1.64 1.41 2r8yO1 LEU 82 HD13 0.27 0.02 -0.31 -0.04 0.93 0.86 2r8yO1 LEU 82 HD23 0.07 0.02 -0.18 -0.04 0.89 0.76 2r8yO1 VAL 83 H 0.08 0.21 -0.47 -0.55 8.24 7.51 2r8yO1 VAL 83 HA 0.10 0.07 0.43 -0.75 4.13 3.97 2r8yO1 VAL 83 HB 0.07 0.15 0.06 -0.04 2.12 2.36 2r8yO1 VAL 83 HG13 0.08 0.01 -0.16 -0.04 0.97 0.86 2r8yO1 VAL 83 HG23 0.18 -0.03 -0.09 -0.04 0.95 0.96 2r8yO1 GLU 84 H 0.02 0.23 -0.10 -0.55 8.60 8.20 2r8yO1 GLU 84 HA -0.03 0.08 0.46 -0.75 4.29 4.05 2r8yO1 GLU 84 HB2 -0.01 0.15 0.19 -0.04 2.09 2.38 2r8yO1 GLU 84 HB3 -0.02 0.05 0.02 -0.04 1.99 1.99 2r8yO1 GLU 84 HG2 -0.01 0.02 0.01 -0.04 2.34 2.31 2r8yO1 GLU 84 HG3 0.01 -0.02 0.07 -0.04 2.34 2.35 2r8yO1 ASP 85 H -0.01 0.44 -0.10 -0.55 8.40 8.19 2r8yO1 ASP 85 HA -0.04 0.06 0.40 -0.75 4.63 4.30 2r8yO1 ASP 85 HB2 -0.01 0.08 0.15 -0.04 2.71 2.89 2r8yO1 ASP 85 HB3 -0.02 0.01 0.00 -0.04 2.70 2.65 2r8yO1 ARG 86 H -0.11 0.41 -0.23 -0.55 8.46 7.98 2r8yO1 ARG 86 HA -0.21 0.04 0.42 -0.75 4.34 3.83 2r8yO1 ARG 86 HB2 -0.62 0.01 0.09 -0.04 1.90 1.34 2r8yO1 ARG 86 HB3 -0.47 0.05 0.11 -0.04 1.80 1.45 2r8yO1 ARG 86 HG2 -1.98 -0.08 -0.06 -0.04 1.67 -0.50 2r8yO1 ARG 86 HG3 -0.51 0.03 -0.20 -0.04 1.67 0.95 2r8yO1 ARG 86 HD2 -0.30 0.03 0.06 -0.04 3.22 2.98 2r8yO1 ARG 86 HD3 -0.55 -0.01 -0.01 -0.04 3.22 2.61 2r8yO1 CYS 87 H -0.11 0.50 -0.19 -0.55 8.50 8.15 2r8yO1 CYS 87 HA -0.09 -0.04 0.45 -0.75 4.58 4.15 2r8yO1 CYS 87 HB2 -0.06 0.10 0.17 -0.04 2.97 3.14 2r8yO1 CYS 87 HB3 -0.05 0.24 0.00 -0.04 2.97 3.12 2r8yO1 ALA 88 H -0.07 0.49 -0.17 -0.55 8.40 8.11 2r8yO1 ALA 88 HA -0.05 0.07 0.51 -0.75 4.34 4.11 2r8yO1 ALA 88 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 2r8yO1 THR 89 H -0.07 0.52 -0.02 -0.55 8.28 8.16 2r8yO1 THR 89 HA -0.04 0.01 0.35 -0.75 4.39 3.95 2r8yO1 THR 89 HB -0.10 0.11 0.16 -0.04 4.32 4.45 2r8yO1 THR 89 HG23 -0.04 -0.02 -0.05 -0.04 1.22 1.07 2r8yO1 LEU 90 H -0.07 0.29 -0.42 -0.55 8.37 7.62 2r8yO1 LEU 90 HA -0.04 0.12 0.62 -0.75 4.35 4.29 2r8yO1 LEU 90 HB2 -0.07 0.01 0.03 -0.04 1.64 1.57 2r8yO1 LEU 90 HB3 -0.04 -0.02 0.04 -0.04 1.64 1.58 2r8yO1 LEU 90 HG -0.10 0.09 -0.04 -0.04 1.64 1.55 2r8yO1 LEU 90 HD13 -0.08 -0.04 -0.06 -0.04 0.93 0.71 2r8yO1 LEU 90 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 2r8yO1 GLY 91 H -0.05 0.35 -0.24 -0.55 8.43 7.94 2r8yO1 GLY 91 HA2 -0.04 0.01 0.30 -0.51 4.01 3.78 2r8yO1 GLY 91 HA3 -0.03 0.05 0.53 -0.51 4.01 4.04 2r8yO1 ILE 92 H -0.05 0.48 0.06 -0.55 8.25 8.19 2r8yO1 ILE 92 HA -0.01 0.16 0.80 -0.75 4.18 4.38 2r8yO1 ILE 92 HB -0.04 -0.11 0.12 -0.04 1.89 1.82 2r8yO1 ILE 92 HG12 0.00 0.07 -0.08 -0.04 1.49 1.44 2r8yO1 ILE 92 HG13 -0.02 0.09 -0.21 -0.04 1.21 1.02 2r8yO1 ILE 92 HG23 0.01 0.03 -0.17 -0.04 0.93 0.76 2r8yO1 ILE 92 HD13 -0.03 -0.04 -0.10 -0.04 0.88 0.67 2r8yO1 THR 93 H -0.05 0.21 0.17 -0.55 8.28 8.06 2r8yO1 THR 93 HA -0.13 0.19 0.88 -0.75 4.39 4.57 2r8yO1 THR 93 HB -0.24 -0.03 0.14 -0.04 4.32 4.14 2r8yO1 THR 93 HG23 -0.09 0.02 -0.22 -0.04 1.22 0.89 2r8yO1 HIS 94 H 0.01 0.16 0.05 -0.55 8.41 8.09 2r8yO1 HIS 94 HA -0.12 0.22 0.95 -0.75 4.63 4.92 2r8yO1 HIS 94 HB2 0.04 0.05 0.23 -0.04 3.26 3.54 2r8yO1 HIS 94 HB3 0.10 -0.02 0.06 -0.04 3.20 3.29 2r8yO1 HIS 94 HD2 0.01 -0.02 -0.02 -0.04 6.97 6.90 2r8yO1 HIS 94 HE1 -0.00 0.06 -0.04 -0.04 7.75 7.72 2r8yO1 LEU 95 H -0.20 0.33 -0.02 -0.55 8.37 7.92 2r8yO1 LEU 95 HA 0.04 0.14 0.99 -0.75 4.35 4.76 2r8yO1 LEU 95 HB2 -0.03 0.03 -0.20 -0.04 1.64 1.40 2r8yO1 LEU 95 HB3 -0.08 0.05 -0.02 -0.04 1.64 1.55 2r8yO1 LEU 95 HG -0.02 -0.04 -0.39 -0.04 1.64 1.16 2r8yO1 LEU 95 HD13 0.05 -0.01 -0.16 -0.04 0.93 0.76 2r8yO1 LEU 95 HD23 -0.02 -0.00 -0.17 -0.04 0.89 0.66 2r8yO1 TYR 96 H 0.22 0.69 0.26 -0.55 8.29 8.90 2r8yO1 TYR 96 HA 0.04 0.17 0.93 -0.75 4.56 4.94 2r8yO1 TYR 96 HB2 0.06 -0.06 0.27 -0.04 3.06 3.28 2r8yO1 TYR 96 HB3 0.05 0.00 0.05 -0.04 2.98 3.04 2r8yO1 TYR 96 HD2 0.05 0.09 -0.07 -0.04 7.15 7.19 2r8yO1 TYR 96 HE2 0.06 0.01 -0.10 -0.04 6.85 6.77 2r8yO1 GLN 97 H 0.08 0.21 0.10 -0.55 8.47 8.32 2r8yO1 GLN 97 HA 0.09 0.18 0.97 -0.75 4.36 4.85 2r8yO1 GLN 97 HB2 0.04 0.03 0.03 -0.04 2.15 2.21 2r8yO1 GLN 97 HB3 0.05 0.01 0.27 -0.04 2.02 2.31 2r8yO1 GLN 97 HG2 0.06 0.02 -0.18 -0.04 2.40 2.26 2r8yO1 GLN 97 HG3 0.03 0.05 -0.20 -0.04 2.39 2.23 2r8yO1 GLN 97 HE21 0.03 0.25 0.00 -0.04 6.97 7.21 2r8yO1 GLN 97 HE22 0.02 0.10 -0.08 -0.04 7.69 7.68 2r8yO1 GLY 98 H 0.06 0.56 -0.16 -0.55 8.43 8.35 2r8yO1 GLY 98 HA2 0.04 0.14 0.15 -0.51 4.01 3.83 2r8yO1 GLY 98 HA3 0.04 -0.00 0.32 -0.51 4.01 3.87 2r8yO1 GLN 99 H 0.07 0.55 -0.14 -0.55 8.47 8.40 2r8yO1 GLN 99 HA 0.05 0.12 0.74 -0.75 4.36 4.52 2r8yO1 GLN 99 HB2 0.10 0.13 -0.32 -0.04 2.15 2.02 2r8yO1 GLN 99 HB3 0.08 -0.04 -0.13 -0.04 2.02 1.88 2r8yO1 GLN 99 HG2 0.02 -0.08 -0.16 -0.04 2.40 2.14 2r8yO1 GLN 99 HG3 0.03 -0.09 -0.51 -0.04 2.39 1.78 2r8yO1 GLN 99 HE21 0.04 0.05 0.01 -0.04 6.97 7.02 2r8yO1 GLN 99 HE22 0.03 -0.20 0.03 -0.04 7.69 7.51 2r8yO1 SER 100 H 0.03 0.21 0.12 -0.55 8.46 8.27 2r8yO1 SER 100 HA 0.03 0.15 0.90 -0.75 4.49 4.81 2r8yO1 SER 100 HB2 0.02 0.06 0.09 -0.04 3.95 4.07 2r8yO1 SER 100 HB3 0.01 0.01 0.04 -0.04 3.93 3.96 2r8yO1 ASN 101 H 0.02 0.12 0.03 -0.55 8.53 8.15 2r8yO1 ASN 101 HA -0.00 0.22 0.91 -0.75 4.76 5.13 2r8yO1 ASN 101 HB2 0.00 0.07 0.10 -0.04 2.88 3.02 2r8yO1 ASN 101 HB3 0.01 0.01 0.22 -0.04 2.79 2.99 2r8yO1 ASN 101 HD21 -0.00 0.06 -0.01 -0.04 7.03 7.04 2r8yO1 ASN 101 HD22 0.00 0.04 0.03 -0.04 7.74 7.77 2r8yO1 LYS 102 H -0.01 0.40 -0.15 -0.55 8.42 8.10 2r8yO1 LYS 102 HA 0.01 0.05 0.09 -0.75 4.32 3.71 2r8yO1 LYS 102 HB2 -0.05 0.06 -0.01 -0.04 1.87 1.83 2r8yO1 LYS 102 HB3 0.04 0.01 -0.02 -0.04 1.79 1.78 2r8yO1 LYS 102 HG2 0.05 0.07 -0.26 -0.04 1.46 1.27 2r8yO1 LYS 102 HG3 0.02 0.10 -0.18 -0.04 1.46 1.36 2r8yO1 LYS 102 HD2 0.06 0.04 -0.16 -0.04 1.69 1.59 2r8yO1 LYS 102 HD3 0.18 0.01 -0.09 -0.04 1.68 1.75 2r8yO1 LYS 102 HE2 0.09 0.04 -0.26 -0.04 2.99 2.83 2r8yO1 LYS 102 HE3 0.07 -0.04 -0.05 -0.04 2.99 2.93 2r8yO1 LEU 103 H -0.03 0.11 -0.36 -0.55 8.37 7.53 2r8yO1 LEU 103 HA 0.05 0.12 0.45 -0.75 4.35 4.22 2r8yO1 LEU 103 HB2 -0.02 -0.02 -0.04 -0.04 1.64 1.52 2r8yO1 LEU 103 HB3 0.02 0.08 -0.03 -0.04 1.64 1.67 2r8yO1 LEU 103 HG -0.11 -0.13 -0.13 -0.04 1.64 1.23 2r8yO1 LEU 103 HD13 -0.06 0.02 -0.05 -0.04 0.93 0.80 2r8yO1 LEU 103 HD23 -0.13 0.07 -0.20 -0.04 0.89 0.59 2r8yO1 ILE 104 H -0.00 0.35 -0.28 -0.55 8.25 7.77 2r8yO1 ILE 104 HA -0.00 0.11 0.50 -0.75 4.18 4.03 2r8yO1 ILE 104 HB 0.00 0.14 0.16 -0.04 1.89 2.16 2r8yO1 ILE 104 HG12 0.00 0.04 0.02 -0.04 1.49 1.52 2r8yO1 ILE 104 HG13 0.00 -0.09 -0.00 -0.04 1.21 1.07 2r8yO1 ILE 104 HG23 0.01 0.01 -0.12 -0.04 0.93 0.79 2r8yO1 ILE 104 HD13 0.01 0.00 0.06 -0.04 0.88 0.90 2r8yO1 ALA 105 H -0.07 0.14 -0.13 -0.55 8.40 7.80 2r8yO1 ALA 105 HA -0.37 0.08 0.37 -0.75 4.34 3.67 2r8yO1 ALA 105 HB3 -0.54 0.03 0.01 -0.04 1.41 0.87 2r8yO1 PHE 106 H 0.05 0.37 -0.30 -0.55 8.34 7.90 2r8yO1 PHE 106 HA -0.12 0.05 0.36 -0.75 4.62 4.15 2r8yO1 PHE 106 HB2 -0.06 0.02 0.03 -0.04 3.15 3.09 2r8yO1 PHE 106 HB3 -0.09 0.01 0.10 -0.04 3.06 3.04 2r8yO1 PHE 106 HD2 -0.04 -0.03 -0.08 -0.04 7.28 7.09 2r8yO1 PHE 106 HE2 -0.04 0.03 -0.10 -0.04 7.38 7.23 2r8yO1 PHE 106 HZ -0.05 0.06 -0.13 -0.04 7.32 7.16 2r8yO1 SER 107 H 0.00 0.47 -0.18 -0.55 8.46 8.21 2r8yO1 SER 107 HA -0.26 0.05 0.41 -0.75 4.49 3.94 2r8yO1 SER 107 HB2 -0.04 0.10 0.15 -0.04 3.95 4.12 2r8yO1 SER 107 HB3 -0.06 -0.02 0.01 -0.04 3.93 3.81 2r8yO1 ASP 108 H -0.09 0.39 -0.25 -0.55 8.40 7.90 2r8yO1 ASP 108 HA -0.02 0.02 0.38 -0.75 4.63 4.26 2r8yO1 ASP 108 HB2 0.00 0.05 0.10 -0.04 2.71 2.83 2r8yO1 ASP 108 HB3 -0.07 0.13 0.12 -0.04 2.70 2.84 2r8yO1 LEU 109 H -0.14 0.52 -0.18 -0.55 8.37 8.02 2r8yO1 LEU 109 HA 0.03 0.01 0.40 -0.75 4.35 4.04 2r8yO1 LEU 109 HB2 -0.11 0.12 0.12 -0.04 1.64 1.74 2r8yO1 LEU 109 HB3 -0.10 0.03 -0.15 -0.04 1.64 1.38 2r8yO1 LEU 109 HG 0.37 -0.03 -0.05 -0.04 1.64 1.89 2r8yO1 LEU 109 HD13 0.10 -0.02 -0.15 -0.04 0.93 0.83 2r8yO1 LEU 109 HD23 -0.18 -0.00 -0.05 -0.04 0.89 0.62 2r8yO1 LEU 110 H -0.29 0.53 -0.14 -0.55 8.37 7.92 2r8yO1 LEU 110 HA -0.18 0.05 0.45 -0.75 4.35 3.91 2r8yO1 LEU 110 HB2 -0.32 0.04 0.12 -0.04 1.64 1.45 2r8yO1 LEU 110 HB3 -0.23 0.05 0.03 -0.04 1.64 1.45 2r8yO1 LEU 110 HG -1.12 0.16 -0.04 -0.04 1.64 0.59 2r8yO1 LEU 110 HD13 -0.48 -0.02 -0.04 -0.04 0.93 0.34 2r8yO1 LEU 110 HD23 -0.34 0.03 -0.15 -0.04 0.89 0.39 2r8yO1 GLU 111 H -0.11 0.52 -0.16 -0.55 8.60 8.30 2r8yO1 GLU 111 HA -0.06 0.05 0.54 -0.75 4.29 4.06 2r8yO1 LYS 112 H -0.03 0.47 -0.07 -0.55 8.42 8.23 2r8yO1 LYS 112 HA 0.01 0.04 0.49 -0.75 4.32 4.10 2r8yO1 LYS 112 HB2 0.03 0.05 0.17 -0.04 1.87 2.08 2r8yO1 LYS 112 HB3 0.06 -0.03 -0.04 -0.04 1.79 1.74 2r8yO1 LYS 112 HG2 0.04 -0.03 0.03 -0.04 1.46 1.46 2r8yO1 LYS 112 HG3 0.05 0.07 0.05 -0.04 1.46 1.59 2r8yO1 LYS 112 HD2 0.15 -0.03 -0.08 -0.04 1.69 1.69 2r8yO1 LYS 112 HD3 0.10 -0.00 -0.02 -0.04 1.68 1.72 2r8yO1 LYS 112 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 2r8yO1 LYS 112 HE3 0.08 -0.02 -0.02 -0.04 2.99 2.99 2r8yO1 LEU 113 H -0.06 0.52 -0.11 -0.55 8.37 8.17 2r8yO1 LEU 113 HA -0.02 0.14 0.66 -0.75 4.35 4.37 2r8yO1 LEU 113 HB2 -0.10 0.11 0.05 -0.04 1.64 1.66 2r8yO1 LEU 113 HB3 -0.07 -0.00 0.05 -0.04 1.64 1.58 2r8yO1 LEU 113 HG -0.24 -0.03 -0.02 -0.04 1.64 1.30 2r8yO1 LEU 113 HD13 -0.28 -0.02 -0.07 -0.04 0.93 0.52 2r8yO1 LEU 113 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.73 2r8yO1 ALA 114 H -0.04 0.14 -0.58 -0.55 8.40 7.37 2r8yO1 ALA 114 HA -0.04 0.05 0.29 -0.75 4.34 3.88 2r8yO1 ALA 114 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 2r8yO1 ILE 115 H -0.07 0.39 0.01 -0.55 8.25 8.03 2r8yO1 ILE 115 HA -0.03 0.15 0.90 -0.75 4.18 4.44 2r8yO1 ILE 115 HB -0.05 0.14 -0.30 -0.04 1.89 1.65 2r8yO1 ILE 115 HG12 -0.02 0.03 -0.23 -0.04 1.49 1.23 2r8yO1 ILE 115 HG13 -0.02 -0.03 0.05 -0.04 1.21 1.16 2r8yO1 ILE 115 HG23 -0.09 -0.03 -0.13 -0.04 0.93 0.64 2r8yO1 ILE 115 HD13 -0.02 -0.00 -0.10 -0.04 0.88 0.71 2r8yO1 ALA 116 H -0.02 0.17 0.14 -0.55 8.40 8.15 2r8yO1 ALA 116 HA -0.04 0.14 0.54 -0.75 4.34 4.23 2r8yO1 ALA 116 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2r8yO1 PRO 117 HA 0.09 0.06 0.31 -0.51 4.44 4.40 2r8yO1 PRO 117 HB2 0.11 0.37 0.00 -0.04 2.28 2.72 2r8yO1 PRO 117 HB3 0.17 -0.03 0.05 -0.04 2.02 2.17 2r8yO1 PRO 117 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 2r8yO1 PRO 117 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 2r8yO1 PRO 117 HD2 -0.01 0.06 0.23 -0.04 3.68 3.92 2r8yO1 PRO 117 HD3 -0.04 0.18 0.22 -0.04 3.65 3.97 2r8yO1 GLU 118 H 0.02 0.10 -0.18 -0.55 8.60 7.99 2r8yO1 GLU 118 HA 0.03 0.12 0.52 -0.75 4.29 4.20 2r8yO1 GLU 118 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 2r8yO1 GLU 118 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 2r8yO1 GLU 118 HG2 0.01 0.04 -0.15 -0.04 2.34 2.20 2r8yO1 GLU 118 HG3 0.01 0.03 -0.04 -0.04 2.34 2.30 2r8yO1 ASN 119 H 0.02 0.36 -0.47 -0.55 8.53 7.90 2r8yO1 ASN 119 HA 0.02 0.29 0.71 -0.75 4.76 5.02 2r8yO1 ASN 119 HB2 0.00 0.02 0.14 -0.04 2.88 3.00 2r8yO1 ASN 119 HB3 0.00 0.04 0.31 -0.04 2.79 3.11 2r8yO1 ASN 119 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.98 2r8yO1 ASN 119 HD22 -0.00 -0.12 0.09 -0.04 7.74 7.67 2r8yO1 VAL 120 H 0.05 0.31 -0.30 -0.55 8.24 7.75 2r8yO1 VAL 120 HA 0.05 0.24 1.05 -0.75 4.13 4.72 2r8yO1 VAL 120 HB 0.18 0.04 0.12 -0.04 2.12 2.41 2r8yO1 VAL 120 HG13 0.22 -0.02 -0.13 -0.04 0.97 1.00 2r8yO1 VAL 120 HG23 0.05 0.03 -0.21 -0.04 0.95 0.78 2r8yO1 ALA 121 H 0.06 0.75 0.44 -0.55 8.40 9.10 2r8yO1 ALA 121 HA 0.07 0.24 0.96 -0.75 4.34 4.86 2r8yO1 ALA 121 HB3 0.04 0.00 0.03 -0.04 1.41 1.44 2r8yO1 TYR 122 H 0.14 0.67 0.35 -0.55 8.29 8.90 2r8yO1 TYR 122 HA 0.01 0.31 1.02 -0.75 4.56 5.16 2r8yO1 TYR 122 HB2 -0.08 0.04 -0.22 -0.04 3.06 2.76 2r8yO1 TYR 122 HB3 -0.07 -0.03 0.03 -0.04 2.98 2.88 2r8yO1 TYR 122 HD2 -0.05 0.01 -0.42 -0.04 7.15 6.65 2r8yO1 TYR 122 HE2 -0.02 -0.10 -0.17 -0.04 6.85 6.52 2r8yO1 VAL 123 H -0.27 0.52 0.29 -0.55 8.24 8.24 2r8yO1 VAL 123 HA 0.15 0.32 1.05 -0.75 4.13 4.90 2r8yO1 VAL 123 HB -0.03 -0.09 0.18 -0.04 2.12 2.15 2r8yO1 VAL 123 HG13 0.05 -0.03 -0.18 -0.04 0.97 0.77 2r8yO1 VAL 123 HG23 0.03 0.04 -0.17 -0.04 0.95 0.81 2r8yO1 GLY 124 H 0.21 0.78 0.36 -0.55 8.43 9.23 2r8yO1 GLY 124 HA2 0.21 0.07 0.91 -0.51 4.01 4.69 2r8yO1 GLY 124 HA3 0.29 0.02 0.33 -0.51 4.01 4.13 2r8yO1 ASP 125 H 0.11 -0.01 0.22 -0.55 8.40 8.18 2r8yO1 ASP 125 HA 0.07 0.20 0.88 -0.75 4.63 5.02 2r8yO1 ASP 125 HB2 0.04 0.05 0.17 -0.04 2.71 2.93 2r8yO1 ASP 125 HB3 0.05 0.05 -0.26 -0.04 2.70 2.50 2r8yO1 ASP 126 H 0.09 0.06 0.26 -0.55 8.40 8.26 2r8yO1 ASP 126 HA 0.06 0.19 0.82 -0.75 4.63 4.95 2r8yO1 ASP 126 HB2 0.04 0.09 -0.14 -0.04 2.71 2.67 2r8yO1 ASP 126 HB3 0.03 -0.07 0.06 -0.04 2.70 2.68 2r8yO1 LEU 127 H -0.08 0.22 0.20 -0.55 8.37 8.16 2r8yO1 LEU 127 HA 0.03 0.14 0.21 -0.75 4.35 3.98 2r8yO1 LEU 127 HB2 -0.09 0.00 0.12 -0.04 1.64 1.64 2r8yO1 LEU 127 HB3 -0.03 0.10 0.06 -0.04 1.64 1.72 2r8yO1 LEU 127 HG -0.29 -0.09 0.10 -0.04 1.64 1.32 2r8yO1 LEU 127 HD13 -0.18 0.03 0.01 -0.04 0.93 0.75 2r8yO1 LEU 127 HD23 -0.08 0.01 -0.13 -0.04 0.89 0.65 2r8yO1 ILE 128 H 0.00 0.03 -0.15 -0.55 8.25 7.59 2r8yO1 ILE 128 HA 0.01 0.15 0.50 -0.75 4.18 4.08 2r8yO1 ILE 128 HB 0.01 -0.01 0.13 -0.04 1.89 1.98 2r8yO1 ILE 128 HG12 0.02 -0.04 0.12 -0.04 1.49 1.54 2r8yO1 ILE 128 HG13 0.01 0.01 0.17 -0.04 1.21 1.36 2r8yO1 ILE 128 HG23 0.04 -0.03 -0.05 -0.04 0.93 0.85 2r8yO1 ILE 128 HD13 0.00 0.04 0.12 -0.04 0.88 1.00 2r8yO1 ASP 129 H 0.05 0.37 -0.27 -0.55 8.40 8.00 2r8yO1 ASP 129 HA -0.11 0.09 0.52 -0.75 4.63 4.38 2r8yO1 ASP 129 HB2 0.08 0.14 0.05 -0.04 2.71 2.94 2r8yO1 ASP 129 HB3 -0.07 0.03 0.03 -0.04 2.70 2.66 2r8yO1 TRP 130 H 0.14 0.42 -0.24 -0.55 7.97 7.75 2r8yO1 TRP 130 HA -0.17 0.02 0.16 -0.75 4.62 3.88 2r8yO1 TRP 130 HB2 -0.07 -0.06 0.02 -0.04 3.23 3.08 2r8yO1 TRP 130 HB3 -0.08 0.12 0.10 -0.04 3.23 3.33 2r8yO1 TRP 130 HD1 -0.06 -0.01 -0.14 -0.04 7.22 6.97 2r8yO1 TRP 130 HE1 -0.04 0.03 -0.07 -0.04 10.20 10.07 2r8yO1 TRP 130 HE3 -0.08 -0.10 -0.16 -0.04 7.59 7.20 2r8yO1 TRP 130 HZ2 -0.03 0.04 -0.03 -0.04 7.44 7.37 2r8yO1 TRP 130 HZ3 -0.04 -0.01 -0.38 -0.04 7.13 6.66 2r8yO1 TRP 130 HH2 -0.03 0.24 -0.07 -0.04 7.19 7.29 2r8yO1 PRO 131 HA -0.41 0.13 0.39 -0.51 4.44 4.04 2r8yO1 PRO 131 HB2 -0.18 -0.08 -0.02 -0.04 2.28 1.97 2r8yO1 PRO 131 HB3 -0.13 0.06 0.05 -0.04 2.02 1.95 2r8yO1 PRO 131 HG2 -0.04 0.02 0.06 -0.04 2.03 2.02 2r8yO1 PRO 131 HG3 -0.01 0.06 0.04 -0.04 2.03 2.09 2r8yO1 PRO 131 HD2 -0.09 0.21 -0.24 -0.04 3.68 3.52 2r8yO1 PRO 131 HD3 0.07 0.20 0.08 -0.04 3.65 3.96 2r8yO1 VAL 132 H -0.43 0.16 -0.34 -0.55 8.24 7.08 2r8yO1 VAL 132 HA -0.72 0.10 0.48 -0.75 4.13 3.25 2r8yO1 VAL 132 HB -0.88 0.09 0.00 -0.04 2.12 1.29 2r8yO1 VAL 132 HG13 -0.80 0.01 -0.17 -0.04 0.97 -0.04 2r8yO1 VAL 132 HG23 -0.26 -0.02 -0.23 -0.04 0.95 0.41 2r8yO1 MET 133 H -0.70 0.46 -0.03 -0.55 8.47 7.65 2r8yO1 MET 133 HA -0.41 0.01 0.36 -0.75 4.52 3.73 2r8yO1 MET 133 HB2 -0.31 0.00 0.01 -0.04 2.15 1.82 2r8yO1 MET 133 HB3 -0.09 0.02 -0.09 -0.04 2.03 1.82 2r8yO1 MET 133 HG2 -0.02 0.02 -0.05 -0.04 2.63 2.54 2r8yO1 MET 133 HG3 -0.70 0.03 -0.08 -0.04 2.56 1.76 2r8yO1 MET 133 HE3 0.30 0.02 -0.26 -0.04 2.10 2.13 2r8yO1 GLU 134 H -1.13 0.46 -0.41 -0.55 8.60 6.97 2r8yO1 GLU 134 HA -1.09 0.06 0.33 -0.75 4.29 2.84 2r8yO1 GLU 134 HB2 -1.79 -0.00 0.03 -0.04 2.09 0.28 2r8yO1 GLU 134 HB3 -0.66 0.10 0.03 -0.04 1.99 1.41 2r8yO1 GLU 134 HG2 -0.22 0.01 -0.07 -0.04 2.34 2.02 2r8yO1 GLU 134 HG3 -0.17 0.02 0.05 -0.04 2.34 2.20 2r8yO1 LYS 135 H -0.49 0.26 -0.48 -0.55 8.42 7.16 2r8yO1 LYS 135 HA -0.14 0.15 0.57 -0.75 4.32 4.15 2r8yO1 LYS 135 HB2 -0.30 0.05 0.05 -0.04 1.87 1.63 2r8yO1 LYS 135 HB3 0.02 -0.06 0.04 -0.04 1.79 1.74 2r8yO1 LYS 135 HG2 -0.10 -0.01 -0.07 -0.04 1.46 1.24 2r8yO1 LYS 135 HG3 -0.26 0.05 -0.07 -0.04 1.46 1.14 2r8yO1 LYS 135 HD2 -0.14 -0.02 -0.00 -0.04 1.69 1.48 2r8yO1 LYS 135 HD3 0.09 -0.03 -0.02 -0.04 1.68 1.68 2r8yO1 LYS 135 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.88 2r8yO1 LYS 135 HE3 -0.11 0.01 -0.02 -0.04 2.99 2.83 2r8yO1 VAL 136 H -0.24 0.14 -0.23 -0.55 8.24 7.36 2r8yO1 VAL 136 HA 0.05 0.16 0.42 -0.75 4.13 4.01 2r8yO1 VAL 136 HB 0.05 0.22 -0.09 -0.04 2.12 2.25 2r8yO1 VAL 136 HG13 -0.05 0.01 -0.16 -0.04 0.97 0.74 2r8yO1 VAL 136 HG23 -0.06 -0.04 -0.24 -0.04 0.95 0.57 2r8yO1 GLY 137 H 0.04 0.40 0.35 -0.55 8.43 8.68 2r8yO1 GLY 137 HA2 0.02 -0.01 0.51 -0.51 4.01 4.02 2r8yO1 GLY 137 HA3 0.03 0.27 0.44 -0.51 4.01 4.24 2r8yO1 LEU 138 H 0.04 0.40 0.07 -0.55 8.37 8.34 2r8yO1 LEU 138 HA 0.05 0.14 0.83 -0.75 4.35 4.62 2r8yO1 LEU 138 HB2 0.03 0.11 -0.25 -0.04 1.64 1.49 2r8yO1 LEU 138 HB3 0.04 -0.08 0.09 -0.04 1.64 1.65 2r8yO1 LEU 138 HG 0.08 -0.07 -0.31 -0.04 1.64 1.29 2r8yO1 LEU 138 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 2r8yO1 LEU 138 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70 2r8yO1 SER 139 H 0.08 0.22 0.09 -0.55 8.46 8.30 2r8yO1 SER 139 HA 0.11 0.14 1.00 -0.75 4.49 4.98 2r8yO1 SER 139 HB2 0.20 -0.08 -0.01 -0.04 3.95 4.02 2r8yO1 SER 139 HB3 0.00 0.34 0.12 -0.04 3.93 4.35 2r8yO1 VAL 140 H 0.17 0.60 0.40 -0.55 8.24 8.87 2r8yO1 VAL 140 HA 0.15 0.33 1.04 -0.75 4.13 4.90 2r8yO1 VAL 140 HB 0.13 -0.07 0.11 -0.04 2.12 2.25 2r8yO1 VAL 140 HG13 0.14 -0.03 -0.23 -0.04 0.97 0.81 2r8yO1 VAL 140 HG23 0.16 0.02 -0.29 -0.04 0.95 0.80 2r8yO1 ALA 141 H 0.04 0.63 0.33 -0.55 8.40 8.85 2r8yO1 ALA 141 HA 0.08 0.24 0.99 -0.75 4.34 4.89 2r8yO1 ALA 141 HB3 0.02 0.01 -0.04 -0.04 1.41 1.37 2r8yO1 VAL 142 H 0.03 0.33 0.25 -0.55 8.24 8.30 2r8yO1 VAL 142 HA -0.03 0.06 0.54 -0.75 4.13 3.95 2r8yO1 VAL 142 HB -0.00 -0.10 0.13 -0.04 2.12 2.10 2r8yO1 VAL 142 HG13 0.02 0.02 0.00 -0.04 0.97 0.97 2r8yO1 VAL 142 HG23 0.02 0.06 0.05 -0.04 0.95 1.04 2r8yO1 ALA 143 H -0.05 0.24 0.00 -0.55 8.40 8.05 2r8yO1 ALA 143 HA -0.06 0.22 0.30 -0.75 4.34 4.04 2r8yO1 ALA 143 HB3 -0.04 -0.03 -0.35 -0.04 1.41 0.96 2r8yO1 ASP 144 H -0.02 -0.12 -0.30 -0.55 8.40 7.42 2r8yO1 ASP 144 HA -0.03 0.29 0.75 -0.75 4.63 4.88 2r8yO1 ASP 144 HB2 -0.02 0.05 0.19 -0.04 2.71 2.89 2r8yO1 ASP 144 HB3 -0.02 0.01 0.01 -0.04 2.70 2.66 2r8yO1 ALA 145 H -0.01 0.50 -0.38 -0.55 8.40 7.96 2r8yO1 ALA 145 HA 0.03 -0.00 0.60 -0.75 4.34 4.22 2r8yO1 ALA 145 HB3 0.02 -0.04 0.08 -0.04 1.41 1.43 2r8yO1 HIS 146 H 0.12 0.65 0.37 -0.55 8.41 9.00 2r8yO1 HIS 146 HA -0.02 0.16 0.51 -0.75 4.63 4.53 2r8yO1 HIS 146 HB2 -0.01 0.04 0.32 -0.04 3.26 3.57 2r8yO1 HIS 146 HB3 -0.02 -0.18 0.17 -0.04 3.20 3.12 2r8yO1 HIS 146 HD2 -0.01 0.04 0.11 -0.04 6.97 7.06 2r8yO1 HIS 146 HE1 -0.03 0.08 0.03 -0.04 7.75 7.78 2r8yO1 PRO 147 HA -0.11 0.15 0.38 -0.51 4.44 4.35 2r8yO1 PRO 147 HB2 -0.24 -0.03 0.04 -0.04 2.28 2.02 2r8yO1 PRO 147 HB3 -0.14 0.07 0.10 -0.04 2.02 2.01 2r8yO1 PRO 147 HG2 -0.28 0.02 0.11 -0.04 2.03 1.84 2r8yO1 PRO 147 HG3 -0.18 0.12 0.12 -0.04 2.03 2.05 2r8yO1 PRO 147 HD2 -1.23 0.00 0.25 -0.04 3.68 2.66 2r8yO1 PRO 147 HD3 -0.31 0.24 0.25 -0.04 3.65 3.80 2r8yO1 LEU 148 H 0.26 0.01 -0.34 -0.55 8.37 7.75 2r8yO1 LEU 148 HA -0.02 0.18 0.48 -0.75 4.35 4.24 2r8yO1 LEU 148 HB2 0.22 -0.11 0.02 -0.04 1.64 1.73 2r8yO1 LEU 148 HB3 -0.02 0.05 -0.01 -0.04 1.64 1.61 2r8yO1 LEU 148 HG 0.14 -0.04 -0.02 -0.04 1.64 1.68 2r8yO1 LEU 148 HD13 0.04 -0.00 -0.00 -0.04 0.93 0.93 2r8yO1 LEU 148 HD23 -0.02 0.03 -0.02 -0.04 0.89 0.84 2r8yO1 LEU 149 H 0.09 0.27 -0.27 -0.55 8.37 7.90 2r8yO1 LEU 149 HA -0.17 0.08 0.40 -0.75 4.35 3.91 2r8yO1 LEU 149 HB2 0.03 -0.21 -0.16 -0.04 1.64 1.26 2r8yO1 LEU 149 HB3 0.03 0.15 -0.12 -0.04 1.64 1.66 2r8yO1 LEU 149 HG 0.03 0.09 -0.28 -0.04 1.64 1.44 2r8yO1 LEU 149 HD13 0.10 0.00 -0.18 -0.04 0.93 0.80 2r8yO1 LEU 149 HD23 0.10 -0.03 -0.33 -0.04 0.89 0.58 2r8yO1 ILE 150 H -0.04 0.28 -0.29 -0.55 8.25 7.65 2r8yO1 ILE 150 HA -0.04 -0.05 0.09 -0.75 4.18 3.43 2r8yO1 ILE 150 HB -0.06 0.11 0.05 -0.04 1.89 1.95 2r8yO1 ILE 150 HG12 -0.04 -0.01 -0.10 -0.04 1.49 1.30 2r8yO1 ILE 150 HG13 -0.03 -0.01 -0.22 -0.04 1.21 0.91 2r8yO1 ILE 150 HG23 -0.06 -0.00 -0.16 -0.04 0.93 0.67 2r8yO1 ILE 150 HD13 -0.05 0.00 -0.05 -0.04 0.88 0.74 2r8yO1 PRO 151 HA -0.06 0.10 0.25 -0.51 4.44 4.22 2r8yO1 PRO 151 HB2 -0.11 0.03 -0.09 -0.04 2.28 2.07 2r8yO1 PRO 151 HB3 -0.07 -0.01 0.06 -0.04 2.02 1.96 2r8yO1 PRO 151 HG2 -0.09 0.01 -0.00 -0.04 2.03 1.91 2r8yO1 PRO 151 HG3 -0.07 -0.01 0.02 -0.04 2.03 1.93 2r8yO1 PRO 151 HD2 -0.13 0.26 -0.39 -0.04 3.68 3.38 2r8yO1 PRO 151 HD3 -0.08 0.18 -0.05 -0.04 3.65 3.66 2r8yO1 ARG 152 H -0.22 0.39 -0.49 -0.55 8.46 7.59 2r8yO1 ARG 152 HA -0.27 0.08 0.49 -0.75 4.34 3.89 2r8yO1 ARG 152 HB2 -0.77 0.10 0.02 -0.04 1.90 1.21 2r8yO1 ARG 152 HB3 -2.03 -0.07 -0.03 -0.04 1.80 -0.37 2r8yO1 ARG 152 HG2 -0.61 -0.02 -0.06 -0.04 1.67 0.94 2r8yO1 ARG 152 HG3 -0.47 0.12 -0.03 -0.04 1.67 1.25 2r8yO1 ARG 152 HD2 -1.26 -0.09 -0.04 -0.04 3.22 1.78 2r8yO1 ARG 152 HD3 -1.91 -0.04 -0.05 -0.04 3.22 1.19 2r8yO1 ALA 153 H -0.04 0.29 -0.21 -0.55 8.40 7.89 2r8yO1 ALA 153 HA 0.27 0.02 0.28 -0.75 4.34 4.16 2r8yO1 ALA 153 HB3 0.10 0.01 -0.19 -0.04 1.41 1.28 2r8yO1 ASP 154 H 0.16 0.14 0.19 -0.55 8.40 8.33 2r8yO1 ASP 154 HA 0.10 0.08 0.56 -0.75 4.63 4.62 2r8yO1 ASP 154 HB2 0.12 0.12 0.25 -0.04 2.71 3.17 2r8yO1 ASP 154 HB3 0.10 -0.07 0.08 -0.04 2.70 2.77 2r8yO1 TYR 155 H 0.17 0.37 0.09 -0.55 8.29 8.38 2r8yO1 TYR 155 HA 0.03 0.15 0.82 -0.75 4.56 4.81 2r8yO1 TYR 155 HB2 0.03 0.02 -0.17 -0.04 3.06 2.90 2r8yO1 TYR 155 HB3 0.03 -0.02 -0.01 -0.04 2.98 2.94 2r8yO1 TYR 155 HD2 0.01 -0.03 -0.10 -0.04 7.15 6.99 2r8yO1 TYR 155 HE2 -0.02 -0.03 -0.13 -0.04 6.85 6.63 2r8yO1 VAL 156 H -0.44 0.23 0.08 -0.55 8.24 7.56 2r8yO1 VAL 156 HA -0.21 0.28 0.98 -0.75 4.13 4.43 2r8yO1 VAL 156 HB -0.19 -0.03 0.06 -0.04 2.12 1.92 2r8yO1 VAL 156 HG13 -0.11 0.04 -0.17 -0.04 0.97 0.69 2r8yO1 VAL 156 HG23 -0.07 -0.01 -0.17 -0.04 0.95 0.65 2r8yO1 THR 157 H -0.21 0.44 0.17 -0.55 8.28 8.12 2r8yO1 THR 157 HA -0.37 0.07 0.32 -0.75 4.39 3.66 2r8yO1 THR 157 HB -0.09 -0.12 0.14 -0.04 4.32 4.21 2r8yO1 THR 157 HG23 0.02 0.04 -0.08 -0.04 1.22 1.17 2r8yO1 ARG 158 H -0.09 0.11 0.16 -0.55 8.46 8.09 2r8yO1 ARG 158 HA -0.04 0.19 0.71 -0.75 4.34 4.45 2r8yO1 ARG 158 HB2 0.07 -0.09 0.16 -0.04 1.90 2.00 2r8yO1 ARG 158 HB3 0.08 -0.01 0.02 -0.04 1.80 1.84 2r8yO1 ARG 158 HG2 0.10 0.20 0.11 -0.04 1.67 2.04 2r8yO1 ARG 158 HG3 0.02 -0.01 0.08 -0.04 1.67 1.72 2r8yO1 ARG 158 HD2 -0.02 0.02 -0.05 -0.04 3.22 3.12 2r8yO1 ARG 158 HD3 0.16 -0.10 -0.04 -0.04 3.22 3.20 2r8yO1 ILE 159 H -0.07 0.02 -0.04 -0.55 8.25 7.60 2r8yO1 ILE 159 HA 0.01 0.20 0.55 -0.75 4.18 4.19 2r8yO1 ILE 159 HB -0.04 -0.09 -0.28 -0.04 1.89 1.43 2r8yO1 ILE 159 HG12 0.00 -0.07 -0.06 -0.04 1.49 1.33 2r8yO1 ILE 159 HG13 0.12 0.05 -0.11 -0.04 1.21 1.23 2r8yO1 ILE 159 HG23 0.03 0.05 -0.38 -0.04 0.93 0.60 2r8yO1 ILE 159 HD13 0.13 0.05 -0.13 -0.04 0.88 0.89 2r8yO1 ALA 160 H 0.01 0.19 0.07 -0.55 8.40 8.12 2r8yO1 ALA 160 HA -0.01 -0.04 0.38 -0.75 4.34 3.92 2r8yO1 ALA 160 HB3 0.00 0.06 0.05 -0.04 1.41 1.48 2r8yO1 GLY 161 H 0.00 0.11 0.13 -0.55 8.43 8.13 2r8yO1 GLY 161 HA2 0.01 -0.01 0.49 -0.51 4.01 4.00 2r8yO1 GLY 161 HA3 0.01 0.39 0.27 -0.51 4.01 4.16 2r8yO1 GLY 162 H 0.02 0.34 0.03 -0.55 8.43 8.28 2r8yO1 GLY 162 HA2 0.02 0.11 -0.15 -0.51 4.01 3.48 2r8yO1 GLY 162 HA3 0.01 -0.03 -0.13 -0.51 4.01 3.35 2r8yO1 ARG 163 H 0.02 0.48 -0.49 -0.55 8.46 7.92 2r8yO1 ARG 163 HA 0.03 0.23 0.86 -0.75 4.34 4.71 2r8yO1 ARG 163 HB2 0.02 0.00 -0.07 -0.04 1.90 1.81 2r8yO1 ARG 163 HB3 0.03 0.03 0.10 -0.04 1.80 1.91 2r8yO1 ARG 163 HG2 0.01 0.09 -0.29 -0.04 1.67 1.44 2r8yO1 ARG 163 HG3 0.02 0.01 -0.07 -0.04 1.67 1.59 2r8yO1 ARG 163 HD2 0.02 0.04 -0.26 -0.04 3.22 2.98 2r8yO1 ARG 163 HD3 0.02 0.01 -0.08 -0.04 3.22 3.13 2r8yO1 GLY 164 H 0.04 -0.09 -0.05 -0.55 8.43 7.78 2r8yO1 GLY 164 HA2 0.06 -0.10 0.18 -0.51 4.01 3.64 2r8yO1 GLY 164 HA3 0.06 0.35 0.83 -0.51 4.01 4.73 2r8yO1 ALA 165 H 0.02 0.07 0.05 -0.55 8.40 7.98 2r8yO1 ALA 165 HA -0.05 0.11 0.48 -0.75 4.34 4.13 2r8yO1 ALA 165 HB3 -0.00 0.08 -0.09 -0.04 1.41 1.36 2r8yO1 VAL 166 H 0.03 0.04 -0.07 -0.55 8.24 7.69 2r8yO1 VAL 166 HA 0.02 0.16 0.38 -0.75 4.13 3.94 2r8yO1 VAL 166 HB 0.05 -0.12 0.06 -0.04 2.12 2.07 2r8yO1 VAL 166 HG13 0.03 0.05 -0.16 -0.04 0.97 0.85 2r8yO1 VAL 166 HG23 0.03 0.04 -0.07 -0.04 0.95 0.91 2r8yO1 ARG 167 H 0.05 -0.07 -0.29 -0.55 8.46 7.60 2r8yO1 ARG 167 HA 0.08 0.09 0.44 -0.75 4.34 4.20 2r8yO1 ARG 167 HB2 0.10 -0.01 -0.17 -0.04 1.90 1.79 2r8yO1 ARG 167 HB3 0.09 0.09 0.00 -0.04 1.80 1.94 2r8yO1 ARG 167 HG2 0.14 -0.00 -0.09 -0.04 1.67 1.68 2r8yO1 ARG 167 HG3 0.21 0.03 -0.32 -0.04 1.67 1.55 2r8yO1 ARG 167 HD2 0.15 -0.08 0.08 -0.04 3.22 3.33 2r8yO1 ARG 167 HD3 0.19 0.07 0.08 -0.04 3.22 3.52 2r8yO1 GLU 168 H -0.06 0.39 -0.32 -0.55 8.60 8.07 2r8yO1 GLU 168 HA -0.29 0.03 0.33 -0.75 4.29 3.60 2r8yO1 GLU 168 HB2 -0.75 0.01 0.11 -0.04 2.09 1.42 2r8yO1 GLU 168 HB3 -0.22 0.15 0.20 -0.04 1.99 2.08 2r8yO1 GLU 168 HG2 -0.12 0.08 -0.26 -0.04 2.34 2.00 2r8yO1 GLU 168 HG3 -1.06 0.00 -0.00 -0.04 2.34 1.24 2r8yO1 VAL 169 H -0.02 0.38 -0.21 -0.55 8.24 7.84 2r8yO1 VAL 169 HA 0.00 0.05 0.44 -0.75 4.13 3.88 2r8yO1 VAL 169 HB 0.03 0.05 0.06 -0.04 2.12 2.22 2r8yO1 VAL 169 HG13 0.03 0.01 -0.16 -0.04 0.97 0.81 2r8yO1 VAL 169 HG23 0.08 0.04 -0.06 -0.04 0.95 0.97 2r8yO1 CYS 170 H 0.03 0.58 -0.11 -0.55 8.50 8.45 2r8yO1 CYS 170 HA 0.02 0.08 0.44 -0.75 4.58 4.37 2r8yO1 CYS 170 HB2 0.06 -0.02 0.18 -0.04 2.97 3.16 2r8yO1 CYS 170 HB3 0.04 0.09 -0.01 -0.04 2.97 3.05 2r8yO1 ASP 171 H 0.09 0.82 -0.02 -0.55 8.40 8.74 2r8yO1 ASP 171 HA 0.09 0.02 0.37 -0.75 4.63 4.36 2r8yO1 ASP 171 HB2 0.27 0.11 0.11 -0.04 2.71 3.16 2r8yO1 ASP 171 HB3 0.21 -0.08 -0.01 -0.04 2.70 2.78 2r8yO1 LEU 172 H 0.03 0.39 -0.40 -0.55 8.37 7.84 2r8yO1 LEU 172 HA 0.00 -0.03 0.38 -0.75 4.35 3.95 2r8yO1 LEU 172 HB2 -0.10 -0.01 0.07 -0.04 1.64 1.56 2r8yO1 LEU 172 HB3 -0.08 0.14 0.14 -0.04 1.64 1.80 2r8yO1 LEU 172 HG -0.14 0.06 -0.24 -0.04 1.64 1.28 2r8yO1 LEU 172 HD13 -0.15 -0.02 -0.05 -0.04 0.93 0.66 2r8yO1 LEU 172 HD23 -0.59 -0.02 -0.11 -0.04 0.89 0.12 2r8yO1 LEU 173 H -0.00 0.53 -0.09 -0.55 8.37 8.27 2r8yO1 LEU 173 HA -0.01 0.09 0.40 -0.75 4.35 4.07 2r8yO1 LEU 173 HB2 0.01 0.02 0.09 -0.04 1.64 1.72 2r8yO1 LEU 173 HB3 0.00 0.12 0.00 -0.04 1.64 1.73 2r8yO1 LEU 173 HG 0.00 0.24 0.04 -0.04 1.64 1.87 2r8yO1 LEU 173 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 2r8yO1 LEU 173 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2r8yO1 LEU 174 H 0.02 0.50 -0.18 -0.55 8.37 8.16 2r8yO1 LEU 174 HA 0.01 0.18 0.34 -0.75 4.35 4.13 2r8yO1 LEU 174 HB2 0.04 0.01 0.02 -0.04 1.64 1.67 2r8yO1 LEU 174 HB3 0.02 -0.14 -0.43 -0.04 1.64 1.05 2r8yO1 LEU 174 HG 0.02 0.08 -0.06 -0.04 1.64 1.64 2r8yO1 LEU 174 HD13 0.03 -0.03 -0.23 -0.04 0.93 0.66 2r8yO1 LEU 174 HD23 0.00 0.05 -0.18 -0.04 0.89 0.72 2r8yO1 LEU 175 H 0.02 0.64 -0.11 -0.55 8.37 8.37 2r8yO1 LEU 175 HA 0.02 -0.18 0.50 -0.75 4.35 3.93 2r8yO1 LEU 175 HB2 0.03 -0.03 0.15 -0.04 1.64 1.75 2r8yO1 LEU 175 HB3 0.01 0.14 0.16 -0.04 1.64 1.91 2r8yO1 LEU 175 HG 0.01 0.07 -0.21 -0.04 1.64 1.47 2r8yO1 LEU 175 HD13 0.01 -0.03 0.06 -0.04 0.93 0.93 2r8yO1 LEU 175 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 2r8yO1 ALA 176 H -0.00 0.53 -0.20 -0.55 8.40 8.18 2r8yO1 ALA 176 HA -0.00 -0.01 0.41 -0.75 4.34 3.99 2r8yO1 ALA 176 HB3 -0.02 0.05 -0.00 -0.04 1.41 1.40 2r8yO1 GLN 177 H 0.00 0.27 -0.43 -0.55 8.47 7.77 2r8yO1 GLN 177 HA 0.00 0.14 0.76 -0.75 4.36 4.50 2r8yO1 GLN 177 HB2 0.00 -0.01 0.09 -0.04 2.15 2.20 2r8yO1 GLN 177 HB3 0.00 -0.06 0.15 -0.04 2.02 2.07 2r8yO1 GLN 177 HG2 0.00 0.13 0.10 -0.04 2.40 2.58 2r8yO1 GLN 177 HG3 -0.00 -0.01 -0.03 -0.04 2.39 2.31 2r8yO1 GLN 177 HE21 0.00 0.37 0.07 -0.04 6.97 7.37 2r8yO1 GLN 177 HE22 0.00 0.06 0.02 -0.04 7.69 7.73 2r8yO1 GLY 178 H 0.00 0.30 -0.45 -0.55 8.43 7.73 2r8yO1 GLY 178 HA2 0.01 -0.05 0.36 -0.51 4.01 3.82 2r8yO1 GLY 178 HA3 0.00 0.02 0.43 -0.51 4.01 3.95 2r8yO1 LYS 179 H 0.01 0.57 0.07 -0.55 8.42 8.52 2r8yO1 LYS 179 HA 0.01 0.14 0.85 -0.75 4.32 4.56 2r8yO1 LYS 179 HB2 0.01 0.01 -0.05 -0.04 1.87 1.80 2r8yO1 LYS 179 HB3 0.01 -0.06 0.10 -0.04 1.79 1.79 2r8yO1 LYS 179 HG2 0.00 -0.04 -0.06 -0.04 1.46 1.33 2r8yO1 LYS 179 HG3 0.00 0.23 -0.57 -0.04 1.46 1.09 2r8yO1 LYS 179 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 2r8yO1 LYS 179 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.60 2r8yO1 LYS 179 HE2 0.00 -0.11 -0.01 -0.04 2.99 2.83 2r8yO1 LYS 179 HE3 0.00 0.11 -0.01 -0.04 2.99 3.05 2r8yO1 LEU 180 H 0.02 0.14 -0.11 -0.55 8.37 7.87 2r8yO1 LEU 180 HA 0.04 0.12 0.33 -0.75 4.35 4.08 2r8yO1 LEU 180 HB2 0.03 0.02 -0.03 -0.04 1.64 1.63 2r8yO1 LEU 180 HB3 0.03 -0.02 0.06 -0.04 1.64 1.66 2r8yO1 LEU 180 HG 0.04 0.04 -0.24 -0.04 1.64 1.44 2r8yO1 LEU 180 HD13 0.08 0.02 0.04 -0.04 0.93 1.02 2r8yO1 LEU 180 HD23 0.03 0.00 -0.01 -0.04 0.89 0.87 2r8yO1 ASP 181 H 0.02 0.07 -0.10 -0.55 8.40 7.84 2r8yO1 ASP 181 HA 0.03 0.09 0.45 -0.75 4.63 4.45 2r8yO1 ASP 181 HB2 0.01 0.00 -0.01 -0.04 2.71 2.67 2r8yO1 ASP 181 HB3 0.01 0.04 -0.03 -0.04 2.70 2.68 2r8yO1 GLU 182 H 0.02 -0.06 -0.50 -0.55 8.60 7.52 2r8yO1 GLU 182 HA 0.01 -0.00 0.34 -0.75 4.29 3.88 2r8yO1 ALA 183 H 0.02 0.28 -0.30 -0.55 8.40 7.85 2r8yO1 ALA 183 HA -0.01 -0.01 0.11 -0.75 4.34 3.67 2r8yO1 ALA 183 HB3 0.01 0.01 0.01 -0.04 1.41 1.39 2r8yO1 LYS 184 H -0.04 0.21 0.13 -0.55 8.42 8.17 2r8yO1 LYS 184 HA -0.02 0.11 0.86 -0.75 4.32 4.52 2r8yO1 GLY 185 H -0.27 0.21 0.11 -0.55 8.43 7.94 2r8yO1 GLY 185 HA2 -0.26 0.20 0.54 -0.51 4.01 3.98 2r8yO1 GLY 185 HA3 -0.81 0.09 0.29 -0.51 4.01 3.07 2r8yO1 GLN 186 H -0.16 0.24 0.14 -0.55 8.47 8.15 2r8yO1 GLN 186 HA 0.10 0.17 0.85 -0.75 4.36 4.73 2r8yO1 GLN 186 HB2 -0.01 0.01 0.07 -0.04 2.15 2.18 2r8yO1 GLN 186 HB3 0.03 0.00 -0.04 -0.04 2.02 1.97 2r8yO1 GLN 186 HG2 -0.00 0.02 -0.06 -0.04 2.40 2.32 2r8yO1 GLN 186 HG3 0.00 0.10 -0.20 -0.04 2.39 2.25 2r8yO1 GLN 186 HE21 -0.06 0.13 -0.16 -0.04 6.97 6.84 2r8yO1 GLN 186 HE22 -0.04 0.05 -0.32 -0.04 7.69 7.34 2r8yO1 SER 187 H 0.21 0.24 0.01 -0.55 8.46 8.37 2r8yO1 SER 187 HA 0.24 0.03 0.47 -0.75 4.49 4.48 2r8yO1 SER 187 HB2 0.08 0.06 0.04 -0.04 3.95 4.09 2r8yO1 SER 187 HB3 0.07 0.05 0.17 -0.04 3.93 4.17 2r8yO1 ILE 188 H 0.08 0.39 0.01 -0.55 8.25 8.18 2r8yO1 ILE 188 HA 0.04 0.23 0.71 -0.75 4.18 4.40 2r8yO1 ILE 188 HB 0.01 0.01 -0.02 -0.04 1.89 1.84 2r8yO1 ILE 188 HG12 0.02 0.12 -0.18 -0.04 1.49 1.41 2r8yO1 ILE 188 HG13 0.00 -0.05 -0.04 -0.04 1.21 1.08 2r8yO1 ILE 188 HG23 0.02 -0.01 -0.29 -0.04 0.93 0.62 2r8yO1 ILE 188 HD13 -0.01 0.03 -0.03 -0.04 0.88 0.82