============================================================================= 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. TYR 5 0.840 -9.025 -1.571 12.235 -99.200 -91.000 PHE 30 1.000 3.314 1.268 11.965 -99.200 -91.000 PHE 31 1.000 -4.906 -0.697 8.268 -99.200 -91.000 TYR 32 0.840 2.467 6.079 3.333 -99.200 -91.000 PHE 33 1.000 -5.346 5.428 5.926 -99.200 -91.000 TRP 37 1.040 -4.007 12.595 -5.315 -99.200 -91.000 TRP6 37 1.020 -4.363 13.902 -3.363 -99.200 -91.000 PHE 44 1.000 5.879 9.607 6.434 -99.200 -91.000 PHE 51 1.000 10.800 2.860 11.897 -99.200 -91.000 TYR 52 0.840 8.425 -2.711 4.961 -99.200 -91.000 PHE 55 1.000 14.813 0.230 12.982 -99.200 -91.000 HIS 56 0.900 10.572 -5.779 6.549 -99.200 -91.000 PHE 61 1.000 7.622 -1.838 10.978 -99.200 -91.000 PHE 65 1.000 -0.543 3.257 -1.819 -99.200 -91.000 TRP 68 1.040 -6.917 8.935 0.965 -99.200 -91.000 TRP6 68 1.020 -7.222 11.034 2.021 -99.200 -91.000 PHE 75 1.000 -2.875 0.425 -6.345 -99.200 -91.000 TYR 78 0.840 2.292 6.605 -4.773 -99.200 -91.000 PHE 79 1.000 2.000 -2.270 -3.912 -99.200 -91.000 TRP 84 1.040 4.512 -0.121 1.702 -99.200 -91.000 TRP6 84 1.020 6.139 1.443 2.457 -99.200 -91.000 PHE 89 1.000 -7.769 2.331 -8.513 -99.200 -91.000 HIS 101 0.900 -12.908 2.844 12.583 -99.200 -91.000 PHE 102 1.000 -7.988 3.778 12.342 -99.200 -91.000 PHE 138 1.000 7.583 -0.087 16.102 -99.200 -91.000 TRP 140 1.040 7.183 6.334 17.203 -99.200 -91.000 TRP6 140 1.020 7.286 5.216 15.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o85A1 GLY 3 HA2 0.02 -0.01 -0.04 -0.51 4.01 3.47 1o85A1 GLY 3 HA3 0.06 0.06 -0.26 -0.51 4.01 3.36 1o85A1 LEU 4 H 0.08 0.26 0.09 -0.55 8.37 8.26 1o85A1 LEU 4 HA 0.31 0.13 0.56 -0.75 4.35 4.59 1o85A1 LEU 4 HB2 0.12 0.02 0.02 -0.04 1.64 1.76 1o85A1 LEU 4 HB3 0.22 -0.04 0.02 -0.04 1.64 1.80 1o85A1 LEU 4 HG 0.13 0.13 0.00 -0.04 1.64 1.86 1o85A1 LEU 4 HD13 0.10 0.00 -0.08 -0.04 0.93 0.92 1o85A1 LEU 4 HD23 0.28 0.01 -0.14 -0.04 0.89 1.00 1o85A1 ASP 5 H 0.02 0.23 -0.21 -0.55 8.40 7.89 1o85A1 ASP 5 HA 0.01 0.07 0.26 -0.75 4.63 4.22 1o85A1 ASP 5 HB2 -0.01 0.06 0.05 -0.04 2.71 2.77 1o85A1 ASP 5 HB3 -0.04 0.06 -0.10 -0.04 2.70 2.57 1o85A1 LYS 6 H -0.17 0.22 -0.44 -0.55 8.42 7.47 1o85A1 LYS 6 HA -0.20 0.03 0.22 -0.75 4.32 3.61 1o85A1 LYS 6 HB2 -0.29 -0.02 0.02 -0.04 1.87 1.54 1o85A1 LYS 6 HB3 -0.76 0.11 -0.00 -0.04 1.79 1.10 1o85A1 LYS 6 HG2 -0.79 0.03 -0.20 -0.04 1.46 0.45 1o85A1 LYS 6 HG3 -0.35 -0.04 0.04 -0.04 1.46 1.07 1o85A1 LYS 6 HD2 -0.20 -0.04 -0.01 -0.04 1.69 1.39 1o85A1 LYS 6 HD3 -0.22 -0.01 -0.01 -0.04 1.68 1.40 1o85A1 LYS 6 HE2 -0.23 0.09 -0.01 -0.04 2.99 2.79 1o85A1 LYS 6 HE3 -0.48 0.01 -0.06 -0.04 2.99 2.42 1o85A1 TYR 7 H -0.11 0.24 -0.40 -0.55 8.29 7.48 1o85A1 TYR 7 HA -0.14 0.13 0.63 -0.75 4.56 4.43 1o85A1 TYR 7 HB2 0.16 0.04 0.03 -0.04 3.06 3.26 1o85A1 TYR 7 HB3 -0.17 -0.05 -0.01 -0.04 2.98 2.71 1o85A1 TYR 7 HD2 0.05 -0.00 -0.04 -0.04 7.15 7.13 1o85A1 TYR 7 HE2 0.05 0.02 -0.05 -0.04 6.85 6.83 1o85A1 LEU 8 H 0.10 0.43 -0.13 -0.55 8.37 8.22 1o85A1 LEU 8 HA 0.02 0.16 0.75 -0.75 4.35 4.53 1o85A1 LEU 8 HB2 0.11 0.02 0.10 -0.04 1.64 1.83 1o85A1 LEU 8 HB3 0.06 -0.08 0.06 -0.04 1.64 1.65 1o85A1 LEU 8 HG 0.13 -0.05 -0.48 -0.04 1.64 1.20 1o85A1 LEU 8 HD13 0.27 -0.02 -0.12 -0.04 0.93 1.03 1o85A1 LEU 8 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 1o85A1 PRO 9 HA -0.02 0.07 0.40 -0.51 4.44 4.38 1o85A1 PRO 9 HB2 -0.02 -0.05 0.06 -0.04 2.28 2.23 1o85A1 PRO 9 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 1o85A1 PRO 9 HG2 -0.04 -0.02 0.01 -0.04 2.03 1.93 1o85A1 PRO 9 HG3 -0.06 0.14 -0.01 -0.04 2.03 2.06 1o85A1 PRO 9 HD2 -0.02 0.01 0.02 -0.04 3.68 3.65 1o85A1 PRO 9 HD3 -0.03 0.23 -0.62 -0.04 3.65 3.19 1o85A1 GLY 10 H 0.00 0.12 0.22 -0.55 8.43 8.23 1o85A1 GLY 10 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 1o85A1 GLY 10 HA3 0.00 0.02 0.26 -0.51 4.01 3.78 1o85A1 ILE 11 H 0.02 0.54 -0.40 -0.55 8.25 7.86 1o85A1 ILE 11 HA 0.02 0.08 0.94 -0.75 4.18 4.47 1o85A1 ILE 11 HB 0.04 0.11 0.04 -0.04 1.89 2.05 1o85A1 ILE 11 HG12 0.01 -0.06 0.06 -0.04 1.49 1.45 1o85A1 ILE 11 HG13 0.01 0.10 -0.16 -0.04 1.21 1.11 1o85A1 ILE 11 HG23 0.05 -0.04 -0.10 -0.04 0.93 0.79 1o85A1 ILE 11 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.78 1o85A1 GLU 12 H 0.03 0.11 0.16 -0.55 8.60 8.36 1o85A1 GLU 12 HA 0.04 0.19 0.87 -0.75 4.29 4.63 1o85A1 GLU 12 HB2 0.03 -0.05 0.08 -0.04 2.09 2.12 1o85A1 GLU 12 HB3 0.03 0.05 -0.08 -0.04 1.99 1.95 1o85A1 GLU 12 HG2 0.02 0.07 0.04 -0.04 2.34 2.44 1o85A1 GLU 12 HG3 0.03 0.01 -0.06 -0.04 2.34 2.28 1o85A1 LYS 13 H 0.04 0.10 0.17 -0.55 8.42 8.18 1o85A1 LYS 13 HA 0.06 0.29 1.09 -0.75 4.32 5.01 1o85A1 LYS 13 HB2 0.05 -0.04 0.03 -0.04 1.87 1.87 1o85A1 LYS 13 HB3 0.06 0.07 -0.02 -0.04 1.79 1.85 1o85A1 LYS 13 HG2 0.04 -0.15 -0.43 -0.04 1.46 0.87 1o85A1 LYS 13 HG3 0.04 0.01 -0.09 -0.04 1.46 1.38 1o85A1 LYS 13 HD2 0.05 0.02 -0.22 -0.04 1.69 1.50 1o85A1 LYS 13 HD3 0.05 0.03 -0.16 -0.04 1.68 1.55 1o85A1 LYS 13 HE2 0.04 0.02 -0.10 -0.04 2.99 2.90 1o85A1 LYS 13 HE3 0.03 -0.01 -0.08 -0.04 2.99 2.89 1o85A1 LEU 14 H 0.08 0.68 0.31 -0.55 8.37 8.90 1o85A1 LEU 14 HA 0.07 0.16 0.92 -0.75 4.35 4.75 1o85A1 LEU 14 HB2 0.11 -0.01 -0.07 -0.04 1.64 1.63 1o85A1 LEU 14 HB3 0.11 0.05 -0.02 -0.04 1.64 1.74 1o85A1 LEU 14 HG 0.09 -0.10 -0.41 -0.04 1.64 1.18 1o85A1 LEU 14 HD13 0.12 0.00 -0.19 -0.04 0.93 0.83 1o85A1 LEU 14 HD23 0.09 0.02 -0.14 -0.04 0.89 0.83 1o85A1 ARG 15 H 0.07 0.61 0.30 -0.55 8.46 8.89 1o85A1 ARG 15 HA 0.15 0.19 0.72 -0.75 4.34 4.65 1o85A1 ARG 15 HB2 -0.08 -0.07 0.01 -0.04 1.90 1.72 1o85A1 ARG 15 HB3 0.30 0.16 -0.01 -0.04 1.80 2.21 1o85A1 ARG 15 HG2 0.08 0.03 -0.03 -0.04 1.67 1.71 1o85A1 ARG 15 HG3 0.20 -0.08 -0.07 -0.04 1.67 1.68 1o85A1 ARG 15 HD2 0.10 -0.04 -0.16 -0.04 3.22 3.08 1o85A1 ARG 15 HD3 0.12 -0.14 -0.04 -0.04 3.22 3.12 1o85A1 ARG 16 H 0.22 0.68 0.01 -0.55 8.46 8.83 1o85A1 ARG 16 HA 0.36 0.25 0.57 -0.75 4.34 4.77 1o85A1 ARG 16 HB2 0.17 0.01 -0.24 -0.04 1.90 1.80 1o85A1 ARG 16 HB3 0.13 -0.09 -0.14 -0.04 1.80 1.65 1o85A1 ARG 16 HG2 0.08 -0.02 -0.29 -0.04 1.67 1.40 1o85A1 ARG 16 HG3 0.15 0.14 -0.10 -0.04 1.67 1.82 1o85A1 ARG 16 HD2 0.09 0.04 -0.08 -0.04 3.22 3.23 1o85A1 ARG 16 HD3 0.12 -0.02 -0.11 -0.04 3.22 3.16 1o85A1 GLY 17 H -0.03 0.30 0.02 -0.55 8.43 8.18 1o85A1 GLY 17 HA2 -0.18 0.14 0.31 -0.51 4.01 3.77 1o85A1 GLY 17 HA3 -0.03 -0.02 0.56 -0.51 4.01 4.01 1o85A1 ASP 18 H 0.03 0.11 0.23 -0.55 8.40 8.22 1o85A1 ASP 18 HA 0.09 0.16 0.63 -0.75 4.63 4.76 1o85A1 ASP 18 HB2 0.03 0.00 0.05 -0.04 2.71 2.75 1o85A1 ASP 18 HB3 0.04 -0.02 0.13 -0.04 2.70 2.81 1o85A1 GLY 19 H 0.08 0.34 -0.03 -0.55 8.43 8.27 1o85A1 GLY 19 HA2 0.08 0.17 0.85 -0.51 4.01 4.60 1o85A1 GLY 19 HA3 0.07 -0.02 0.40 -0.51 4.01 3.94 1o85A1 GLU 20 H 0.07 0.20 0.20 -0.55 8.60 8.53 1o85A1 GLU 20 HA 0.11 0.21 0.96 -0.75 4.29 4.82 1o85A1 GLU 20 HB2 0.07 0.03 0.00 -0.04 2.09 2.16 1o85A1 GLU 20 HB3 0.09 0.00 -0.22 -0.04 1.99 1.81 1o85A1 GLU 20 HG2 0.06 -0.05 -0.05 -0.04 2.34 2.25 1o85A1 GLU 20 HG3 0.06 0.00 -0.07 -0.04 2.34 2.29 1o85A1 VAL 21 H 0.09 0.70 0.32 -0.55 8.24 8.80 1o85A1 VAL 21 HA 0.07 0.15 0.79 -0.75 4.13 4.38 1o85A1 VAL 21 HB 0.08 0.02 0.06 -0.04 2.12 2.24 1o85A1 VAL 21 HG13 0.09 0.01 -0.14 -0.04 0.97 0.88 1o85A1 VAL 21 HG23 0.11 0.01 -0.20 -0.04 0.95 0.83 1o85A1 GLU 22 H 0.06 0.13 0.16 -0.55 8.60 8.40 1o85A1 GLU 22 HA 0.05 0.30 0.82 -0.75 4.29 4.71 1o85A1 GLU 22 HB2 0.05 -0.04 0.14 -0.04 2.09 2.19 1o85A1 GLU 22 HB3 0.04 -0.07 0.15 -0.04 1.99 2.07 1o85A1 GLU 22 HG2 0.04 -0.01 0.01 -0.04 2.34 2.34 1o85A1 GLU 22 HG3 0.04 0.02 0.06 -0.04 2.34 2.42 1o85A1 VAL 23 H 0.06 0.69 0.17 -0.55 8.24 8.60 1o85A1 VAL 23 HA 0.08 0.08 0.37 -0.75 4.13 3.90 1o85A1 VAL 23 HB 0.06 0.01 0.08 -0.04 2.12 2.23 1o85A1 VAL 23 HG13 0.09 0.01 -0.12 -0.04 0.97 0.91 1o85A1 VAL 23 HG23 0.08 0.03 -0.37 -0.04 0.95 0.65 1o85A1 LYS 24 H 0.05 0.09 -0.21 -0.55 8.42 7.80 1o85A1 LYS 24 HA 0.04 0.09 0.41 -0.75 4.32 4.11 1o85A1 LYS 24 HB2 0.04 -0.01 -0.00 -0.04 1.87 1.85 1o85A1 LYS 24 HB3 0.03 0.04 0.06 -0.04 1.79 1.88 1o85A1 LYS 24 HG2 0.04 -0.02 0.07 -0.04 1.46 1.50 1o85A1 LYS 24 HG3 0.03 0.03 0.03 -0.04 1.46 1.51 1o85A1 LYS 24 HD2 0.03 0.04 0.01 -0.04 1.69 1.73 1o85A1 LYS 24 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.59 1o85A1 LYS 24 HE2 0.04 -0.02 0.02 -0.04 2.99 2.98 1o85A1 LYS 24 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 1o85A1 SER 25 H 0.05 0.39 -0.48 -0.55 8.46 7.88 1o85A1 SER 25 HA 0.04 0.07 0.42 -0.75 4.49 4.27 1o85A1 SER 25 HB2 0.05 0.01 0.10 -0.04 3.95 4.08 1o85A1 SER 25 HB3 0.05 -0.12 0.09 -0.04 3.93 3.92 1o85A1 LEU 26 H 0.06 0.39 -0.53 -0.55 8.37 7.74 1o85A1 LEU 26 HA 0.06 0.19 0.64 -0.75 4.35 4.49 1o85A1 LEU 26 HB2 0.06 0.09 -0.01 -0.04 1.64 1.74 1o85A1 LEU 26 HB3 0.05 -0.06 0.03 -0.04 1.64 1.62 1o85A1 LEU 26 HG 0.08 0.01 -0.10 -0.04 1.64 1.59 1o85A1 LEU 26 HD13 0.08 -0.02 -0.11 -0.04 0.93 0.83 1o85A1 LEU 26 HD23 0.10 0.02 -0.18 -0.04 0.89 0.78 1o85A1 ALA 27 H 0.04 0.33 -0.31 -0.55 8.40 7.91 1o85A1 ALA 27 HA 0.04 -0.08 0.33 -0.75 4.34 3.87 1o85A1 ALA 27 HB3 0.03 0.02 0.07 -0.04 1.41 1.48 1o85A1 GLY 28 H 0.03 0.02 0.17 -0.55 8.43 8.09 1o85A1 GLY 28 HA2 0.02 -0.09 0.38 -0.51 4.01 3.81 1o85A1 GLY 28 HA3 0.02 0.12 0.46 -0.51 4.01 4.10 1o85A1 LYS 29 H 0.04 0.46 -0.30 -0.55 8.42 8.06 1o85A1 LYS 29 HA 0.06 0.26 0.64 -0.75 4.32 4.53 1o85A1 LYS 29 HB2 0.05 -0.01 -0.03 -0.04 1.87 1.85 1o85A1 LYS 29 HB3 0.09 0.05 -0.05 -0.04 1.79 1.84 1o85A1 LYS 29 HG2 0.04 0.02 -0.19 -0.04 1.46 1.29 1o85A1 LYS 29 HG3 0.05 0.09 -0.23 -0.04 1.46 1.32 1o85A1 LYS 29 HD2 0.08 -0.10 -0.17 -0.04 1.69 1.45 1o85A1 LYS 29 HD3 0.06 0.03 -0.32 -0.04 1.68 1.41 1o85A1 LYS 29 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.89 1o85A1 LYS 29 HE3 0.05 0.09 -0.04 -0.04 2.99 3.05 1o85A1 LEU 30 H 0.10 0.61 0.41 -0.55 8.37 8.95 1o85A1 LEU 30 HA -0.10 0.07 0.84 -0.75 4.35 4.40 1o85A1 LEU 30 HB2 -0.04 0.03 0.13 -0.04 1.64 1.72 1o85A1 LEU 30 HB3 0.14 0.09 0.20 -0.04 1.64 2.03 1o85A1 LEU 30 HG -0.78 -0.05 -0.29 -0.04 1.64 0.48 1o85A1 LEU 30 HD13 -0.35 0.03 -0.20 -0.04 0.93 0.36 1o85A1 LEU 30 HD23 -0.41 0.00 -0.08 -0.04 0.89 0.37 1o85A1 VAL 31 H -0.23 0.78 0.31 -0.55 8.24 8.54 1o85A1 VAL 31 HA -0.06 0.19 1.00 -0.75 4.13 4.50 1o85A1 VAL 31 HB -0.29 0.00 0.04 -0.04 2.12 1.84 1o85A1 VAL 31 HG13 -0.46 -0.02 -0.31 -0.04 0.97 0.14 1o85A1 VAL 31 HG23 -0.02 0.01 -0.22 -0.04 0.95 0.67 1o85A1 PHE 32 H 0.08 0.79 0.33 -0.55 8.34 8.99 1o85A1 PHE 32 HA -0.21 0.32 1.00 -0.75 4.62 4.97 1o85A1 PHE 32 HB2 -0.08 0.02 0.16 -0.04 3.15 3.20 1o85A1 PHE 32 HB3 -0.11 -0.04 -0.20 -0.04 3.06 2.67 1o85A1 PHE 32 HD2 0.01 0.03 -0.31 -0.04 7.28 6.98 1o85A1 PHE 32 HE2 -0.25 0.02 -0.15 -0.04 7.38 6.96 1o85A1 PHE 32 HZ -0.20 0.01 -0.12 -0.04 7.32 6.98 1o85A1 PHE 33 H -0.13 0.65 0.32 -0.55 8.34 8.63 1o85A1 PHE 33 HA -0.13 0.22 0.89 -0.75 4.62 4.85 1o85A1 PHE 33 HB2 -0.06 -0.03 0.20 -0.04 3.15 3.22 1o85A1 PHE 33 HB3 -0.57 0.01 -0.00 -0.04 3.06 2.45 1o85A1 PHE 33 HD2 -0.11 0.02 -0.03 -0.04 7.28 7.12 1o85A1 PHE 33 HE2 -0.18 -0.01 -0.12 -0.04 7.38 7.03 1o85A1 PHE 33 HZ 0.11 -0.01 -0.11 -0.04 7.32 7.27 1o85A1 TYR 34 H 0.00 0.70 0.24 -0.55 8.29 8.68 1o85A1 TYR 34 HA -0.05 0.25 0.98 -0.75 4.56 4.98 1o85A1 TYR 34 HB2 -0.28 0.00 -0.12 -0.04 3.06 2.62 1o85A1 TYR 34 HB3 -0.12 -0.05 0.03 -0.04 2.98 2.79 1o85A1 TYR 34 HD2 0.09 0.06 -0.08 -0.04 7.15 7.18 1o85A1 TYR 34 HE2 0.17 -0.02 -0.12 -0.04 6.85 6.84 1o85A1 PHE 35 H 0.12 0.68 0.30 -0.55 8.34 8.89 1o85A1 PHE 35 HA -0.24 0.37 0.90 -0.75 4.62 4.90 1o85A1 PHE 35 HB2 -0.39 -0.09 0.22 -0.04 3.15 2.85 1o85A1 PHE 35 HB3 -0.75 0.03 0.02 -0.04 3.06 2.32 1o85A1 PHE 35 HD2 0.06 0.07 -0.07 -0.04 7.28 7.30 1o85A1 PHE 35 HE2 0.07 0.02 -0.08 -0.04 7.38 7.35 1o85A1 PHE 35 HZ 0.03 0.03 -0.13 -0.04 7.32 7.20 1o85A1 SER 36 H -0.15 0.46 0.25 -0.55 8.46 8.48 1o85A1 SER 36 HA -0.37 0.06 0.60 -0.75 4.49 4.03 1o85A1 SER 36 HB2 -1.20 0.08 -0.43 -0.04 3.95 2.36 1o85A1 SER 36 HB3 -0.17 0.01 -0.20 -0.04 3.93 3.53 1o85A1 ALA 37 H -0.28 0.36 0.15 -0.55 8.40 8.09 1o85A1 ALA 37 HA -0.07 0.05 0.56 -0.75 4.34 4.12 1o85A1 ALA 37 HB3 -0.99 0.01 -0.15 -0.04 1.41 0.24 1o85A1 SER 38 H -0.61 0.12 0.11 -0.55 8.46 7.53 1o85A1 SER 38 HA -0.83 0.18 0.42 -0.75 4.49 3.51 1o85A1 SER 38 HB2 -0.23 0.10 0.07 -0.04 3.95 3.85 1o85A1 SER 38 HB3 -0.73 0.00 0.10 -0.04 3.93 3.27 1o85A1 TRP 39 H -0.27 -0.04 -0.26 -0.55 7.97 6.85 1o85A1 TRP 39 HA -0.01 0.17 0.44 -0.75 4.62 4.47 1o85A1 TRP 39 HB2 0.04 0.07 0.07 -0.04 3.23 3.36 1o85A1 TRP 39 HB3 0.03 -0.05 0.04 -0.04 3.23 3.20 1o85A1 TRP 39 HD1 0.08 -0.14 0.04 -0.04 7.22 7.16 1o85A1 TRP 39 HE1 0.19 0.42 -0.05 -0.04 10.20 10.71 1o85A1 TRP 39 HE3 0.07 0.03 -0.47 -0.04 7.59 7.18 1o85A1 TRP 39 HZ2 0.41 0.09 -0.05 -0.04 7.44 7.85 1o85A1 TRP 39 HZ3 0.12 0.02 -0.04 -0.04 7.13 7.19 1o85A1 TRP 39 HH2 0.37 0.05 -0.05 -0.04 7.19 7.51 1o85A1 CYS 40 H -0.46 0.28 -0.46 -0.55 8.50 7.31 1o85A1 CYS 40 HA 0.15 0.18 0.51 -0.75 4.58 4.67 1o85A1 CYS 40 HB2 -1.07 -0.03 -0.01 -0.04 2.97 1.82 1o85A1 CYS 40 HB3 -0.45 0.08 0.15 -0.04 2.97 2.72 1o85A1 PRO 41 HA 0.06 0.08 0.45 -0.51 4.44 4.51 1o85A1 PRO 41 HB2 0.07 0.04 0.15 -0.04 2.28 2.50 1o85A1 PRO 41 HB3 0.07 0.01 0.11 -0.04 2.02 2.17 1o85A1 PRO 41 HG2 0.12 0.02 0.13 -0.04 2.03 2.26 1o85A1 PRO 41 HG3 0.12 0.07 0.11 -0.04 2.03 2.29 1o85A1 PRO 41 HD2 0.18 0.08 0.26 -0.04 3.68 4.16 1o85A1 PRO 41 HD3 0.30 0.36 0.42 -0.04 3.65 4.69 1o85A1 PRO 42 HA 0.04 0.06 0.45 -0.51 4.44 4.49 1o85A1 PRO 42 HB2 -0.01 0.06 0.08 -0.04 2.28 2.36 1o85A1 PRO 42 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1o85A1 PRO 42 HG2 -0.02 0.16 0.13 -0.04 2.03 2.25 1o85A1 PRO 42 HG3 0.01 0.07 0.11 -0.04 2.03 2.19 1o85A1 PRO 42 HD2 0.05 0.05 0.06 -0.04 3.68 3.80 1o85A1 PRO 42 HD3 0.05 0.13 0.16 -0.04 3.65 3.95 1o85A1 CYS 43 H -0.01 0.19 -0.44 -0.55 8.50 7.68 1o85A1 CYS 43 HA 0.16 0.02 0.47 -0.75 4.58 4.48 1o85A1 CYS 43 HB2 -0.04 0.30 0.09 -0.04 2.97 3.27 1o85A1 CYS 43 HB3 0.12 -0.05 0.04 -0.04 2.97 3.03 1o85A1 ARG 44 H 0.06 0.48 -0.24 -0.55 8.46 8.20 1o85A1 ARG 44 HA 0.09 0.02 0.31 -0.75 4.34 4.00 1o85A1 ARG 44 HB2 0.05 0.14 0.18 -0.04 1.90 2.23 1o85A1 ARG 44 HB3 0.05 -0.03 -0.01 -0.04 1.80 1.76 1o85A1 ARG 44 HG2 0.06 -0.04 0.04 -0.04 1.67 1.68 1o85A1 ARG 44 HG3 0.04 0.12 0.06 -0.04 1.67 1.85 1o85A1 ARG 44 HD2 0.04 0.01 0.04 -0.04 3.22 3.26 1o85A1 ARG 44 HD3 0.04 -0.04 0.01 -0.04 3.22 3.19 1o85A1 GLY 45 H 0.07 0.20 -0.14 -0.55 8.43 8.02 1o85A1 GLY 45 HA2 0.04 0.08 0.48 -0.51 4.01 4.10 1o85A1 GLY 45 HA3 0.06 0.02 0.31 -0.51 4.01 3.88 1o85A1 PHE 46 H 0.21 0.28 -0.26 -0.55 8.34 8.01 1o85A1 PHE 46 HA -0.02 0.07 0.38 -0.75 4.62 4.30 1o85A1 PHE 46 HB2 -0.00 0.05 0.06 -0.04 3.15 3.21 1o85A1 PHE 46 HB3 0.06 0.01 0.12 -0.04 3.06 3.21 1o85A1 PHE 46 HD2 0.01 0.02 -0.09 -0.04 7.28 7.18 1o85A1 PHE 46 HE2 -0.32 0.03 -0.09 -0.04 7.38 6.96 1o85A1 PHE 46 HZ -0.31 0.00 -0.13 -0.04 7.32 6.84 1o85A1 THR 47 H 0.17 0.62 0.02 -0.55 8.28 8.54 1o85A1 THR 47 HA -0.08 -0.07 0.29 -0.75 4.39 3.78 1o85A1 THR 47 HB 0.07 0.16 0.09 -0.04 4.32 4.59 1o85A1 THR 47 HG23 0.05 -0.02 -0.12 -0.04 1.22 1.09 1o85A1 PRO 48 HA -0.08 0.03 0.50 -0.51 4.44 4.38 1o85A1 PRO 48 HB2 -0.05 0.02 -0.07 -0.04 2.28 2.14 1o85A1 PRO 48 HB3 -0.05 0.01 0.08 -0.04 2.02 2.02 1o85A1 PRO 48 HG2 -0.03 0.15 0.03 -0.04 2.03 2.14 1o85A1 PRO 48 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 1o85A1 PRO 48 HD2 -0.01 0.02 -0.59 -0.04 3.68 3.06 1o85A1 PRO 48 HD3 -0.01 0.13 0.08 -0.04 3.65 3.81 1o85A1 GLN 49 H -0.18 0.37 -0.21 -0.55 8.47 7.91 1o85A1 GLN 49 HA -0.07 0.02 0.59 -0.75 4.36 4.15 1o85A1 GLN 49 HB2 -0.41 0.12 0.15 -0.04 2.15 1.97 1o85A1 GLN 49 HB3 -0.15 -0.03 0.01 -0.04 2.02 1.81 1o85A1 GLN 49 HG2 -0.04 -0.04 0.05 -0.04 2.40 2.33 1o85A1 GLN 49 HG3 -0.07 0.11 0.11 -0.04 2.39 2.49 1o85A1 GLN 49 HE21 0.08 -0.09 -0.06 -0.04 6.97 6.85 1o85A1 GLN 49 HE22 0.02 0.48 -0.01 -0.04 7.69 8.15 1o85A1 LEU 50 H -0.56 0.55 -0.07 -0.55 8.37 7.73 1o85A1 LEU 50 HA -0.17 0.03 0.51 -0.75 4.35 3.96 1o85A1 LEU 50 HB2 -0.95 -0.02 -0.01 -0.04 1.64 0.63 1o85A1 LEU 50 HB3 -0.36 0.14 0.08 -0.04 1.64 1.46 1o85A1 LEU 50 HG -0.42 -0.01 -0.22 -0.04 1.64 0.95 1o85A1 LEU 50 HD13 -0.29 -0.01 -0.07 -0.04 0.93 0.51 1o85A1 LEU 50 HD23 -1.07 -0.01 -0.13 -0.04 0.89 -0.36 1o85A1 ILE 51 H 0.02 0.55 -0.10 -0.55 8.25 8.17 1o85A1 ILE 51 HA 0.31 -0.02 0.45 -0.75 4.18 4.16 1o85A1 ILE 51 HB -0.07 0.10 0.20 -0.04 1.89 2.08 1o85A1 ILE 51 HG12 -0.70 -0.08 0.07 -0.04 1.49 0.73 1o85A1 ILE 51 HG13 -0.08 0.14 0.05 -0.04 1.21 1.28 1o85A1 ILE 51 HG23 -0.13 -0.01 -0.07 -0.04 0.93 0.69 1o85A1 ILE 51 HD13 -0.31 -0.00 -0.01 -0.04 0.88 0.51 1o85A1 GLU 52 H 0.03 0.54 -0.16 -0.55 8.60 8.46 1o85A1 GLU 52 HA 0.01 -0.00 0.42 -0.75 4.29 3.96 1o85A1 GLU 52 HB2 0.00 0.05 0.16 -0.04 2.09 2.26 1o85A1 GLU 52 HB3 0.06 0.11 0.17 -0.04 1.99 2.29 1o85A1 GLU 52 HG2 0.01 0.02 -0.17 -0.04 2.34 2.16 1o85A1 GLU 52 HG3 -0.02 -0.05 0.05 -0.04 2.34 2.28 1o85A1 PHE 53 H 0.25 0.50 -0.14 -0.55 8.34 8.40 1o85A1 PHE 53 HA 0.18 0.07 0.45 -0.75 4.62 4.57 1o85A1 PHE 53 HB2 0.12 0.09 0.12 -0.04 3.15 3.44 1o85A1 PHE 53 HB3 0.15 0.03 0.08 -0.04 3.06 3.28 1o85A1 PHE 53 HD2 0.31 0.10 -0.11 -0.04 7.28 7.54 1o85A1 PHE 53 HE2 -0.04 -0.05 -0.19 -0.04 7.38 7.06 1o85A1 PHE 53 HZ -0.26 -0.04 -0.07 -0.04 7.32 6.91 1o85A1 TYR 54 H 0.49 0.67 -0.16 -0.55 8.29 8.73 1o85A1 TYR 54 HA 0.43 -0.04 0.37 -0.75 4.56 4.57 1o85A1 TYR 54 HB2 0.45 0.02 0.07 -0.04 3.06 3.55 1o85A1 TYR 54 HB3 0.32 0.12 0.18 -0.04 2.98 3.56 1o85A1 TYR 54 HD2 0.20 0.03 -0.14 -0.04 7.15 7.20 1o85A1 TYR 54 HE2 -0.09 -0.04 -0.04 -0.04 6.85 6.63 1o85A1 ASP 55 H 0.20 0.71 -0.08 -0.55 8.40 8.68 1o85A1 ASP 55 HA 0.06 -0.01 0.35 -0.75 4.63 4.26 1o85A1 ASP 55 HB2 -0.00 0.10 0.19 -0.04 2.71 2.96 1o85A1 ASP 55 HB3 -0.03 -0.05 0.06 -0.04 2.70 2.64 1o85A1 LYS 56 H -0.21 0.47 -0.25 -0.55 8.42 7.89 1o85A1 LYS 56 HA -0.39 -0.01 0.35 -0.75 4.32 3.51 1o85A1 LYS 56 HB2 -0.97 0.15 0.16 -0.04 1.87 1.17 1o85A1 LYS 56 HB3 -1.84 -0.06 -0.04 -0.04 1.79 -0.19 1o85A1 LYS 56 HG2 -0.38 -0.09 0.03 -0.04 1.46 0.98 1o85A1 LYS 56 HG3 -0.27 0.09 0.07 -0.04 1.46 1.30 1o85A1 LYS 56 HD2 -0.25 0.07 -0.05 -0.04 1.69 1.42 1o85A1 LYS 56 HD3 -0.45 -0.04 -0.01 -0.04 1.68 1.14 1o85A1 LYS 56 HE2 -0.09 -0.06 -0.03 -0.04 2.99 2.77 1o85A1 LYS 56 HE3 -0.08 -0.02 -0.04 -0.04 2.99 2.81 1o85A1 PHE 57 H -0.26 0.44 -0.12 -0.55 8.34 7.84 1o85A1 PHE 57 HA -0.28 0.14 0.99 -0.75 4.62 4.72 1o85A1 PHE 57 HB2 -0.52 0.12 -0.03 -0.04 3.15 2.68 1o85A1 PHE 57 HB3 -0.31 -0.09 0.03 -0.04 3.06 2.65 1o85A1 PHE 57 HD2 -1.06 -0.01 -0.05 -0.04 7.28 6.12 1o85A1 PHE 57 HE2 -0.14 0.08 -0.00 -0.04 7.38 7.28 1o85A1 PHE 57 HZ -0.07 -0.07 0.01 -0.04 7.32 7.16 1o85A1 HIS 58 H -0.30 0.69 0.13 -0.55 8.41 8.38 1o85A1 HIS 58 HA -1.90 -0.03 0.24 -0.75 4.63 2.19 1o85A1 HIS 58 HB2 -1.01 0.21 0.12 -0.04 3.26 2.54 1o85A1 HIS 58 HB3 -1.38 -0.01 0.15 -0.04 3.20 1.92 1o85A1 HIS 58 HD2 -0.28 0.03 -0.06 -0.04 6.97 6.62 1o85A1 HIS 58 HE1 -0.20 -0.00 0.01 -0.04 7.75 7.52 1o85A1 GLU 59 H -0.79 0.14 -0.20 -0.55 8.60 7.20 1o85A1 GLU 59 HA -0.37 0.16 0.72 -0.75 4.29 4.04 1o85A1 GLU 59 HB2 -0.34 0.01 0.09 -0.04 2.09 1.81 1o85A1 GLU 59 HB3 -0.25 0.01 0.03 -0.04 1.99 1.74 1o85A1 GLU 59 HG2 -0.39 0.01 0.02 -0.04 2.34 1.93 1o85A1 GLU 59 HG3 -1.24 -0.02 0.01 -0.04 2.34 1.05 1o85A1 SER 60 H -0.21 0.13 -0.07 -0.55 8.46 7.77 1o85A1 SER 60 HA -0.09 0.06 0.28 -0.75 4.49 3.98 1o85A1 SER 60 HB2 -0.03 -0.01 0.09 -0.04 3.95 3.96 1o85A1 SER 60 HB3 -0.07 -0.03 0.12 -0.04 3.93 3.91 1o85A1 LYS 61 H -0.12 0.53 -0.20 -0.55 8.42 8.07 1o85A1 LYS 61 HA -0.05 0.15 0.77 -0.75 4.32 4.44 1o85A1 LYS 61 HB2 -0.06 0.10 -0.02 -0.04 1.87 1.86 1o85A1 LYS 61 HB3 -0.60 -0.07 0.05 -0.04 1.79 1.14 1o85A1 LYS 61 HG2 -0.28 0.05 -0.09 -0.04 1.46 1.10 1o85A1 LYS 61 HG3 -0.25 -0.05 -0.09 -0.04 1.46 1.02 1o85A1 LYS 61 HD2 -1.03 -0.06 -0.06 -0.04 1.69 0.50 1o85A1 LYS 61 HD3 -1.01 -0.02 -0.03 -0.04 1.68 0.57 1o85A1 LYS 61 HE2 -1.69 -0.02 -0.06 -0.04 2.99 1.18 1o85A1 LYS 61 HE3 -0.86 0.04 0.03 -0.04 2.99 2.17 1o85A1 ASN 62 H -0.10 0.16 -0.53 -0.55 8.53 7.50 1o85A1 ASN 62 HA -0.06 0.15 0.42 -0.75 4.76 4.52 1o85A1 ASN 62 HB2 0.00 0.04 -0.09 -0.04 2.88 2.79 1o85A1 ASN 62 HB3 0.07 0.01 -0.02 -0.04 2.79 2.81 1o85A1 ASN 62 HD21 0.03 -0.02 -0.19 -0.04 7.03 6.80 1o85A1 ASN 62 HD22 0.04 0.01 0.06 -0.04 7.74 7.80 1o85A1 PHE 63 H -0.28 0.45 0.18 -0.55 8.34 8.14 1o85A1 PHE 63 HA 0.11 0.19 0.99 -0.75 4.62 5.16 1o85A1 PHE 63 HB2 0.31 0.00 0.09 -0.04 3.15 3.51 1o85A1 PHE 63 HB3 0.36 0.05 -0.13 -0.04 3.06 3.30 1o85A1 PHE 63 HD2 0.30 0.07 -0.41 -0.04 7.28 7.20 1o85A1 PHE 63 HE2 0.15 -0.02 -0.27 -0.04 7.38 7.20 1o85A1 PHE 63 HZ 0.28 0.04 -0.34 -0.04 7.32 7.27 1o85A1 GLU 64 H 0.37 0.63 0.42 -0.55 8.60 9.47 1o85A1 GLU 64 HA 0.38 0.15 0.78 -0.75 4.29 4.84 1o85A1 GLU 64 HB2 0.16 0.08 -0.13 -0.04 2.09 2.17 1o85A1 GLU 64 HB3 0.14 -0.05 -0.02 -0.04 1.99 2.02 1o85A1 GLU 64 HG2 0.16 -0.01 -0.09 -0.04 2.34 2.36 1o85A1 GLU 64 HG3 0.19 0.02 -0.16 -0.04 2.34 2.36 1o85A1 VAL 65 H 0.35 0.20 0.18 -0.55 8.24 8.42 1o85A1 VAL 65 HA 0.02 0.28 0.98 -0.75 4.13 4.66 1o85A1 VAL 65 HB -0.74 -0.05 0.09 -0.04 2.12 1.37 1o85A1 VAL 65 HG13 -1.32 0.00 -0.19 -0.04 0.97 -0.57 1o85A1 VAL 65 HG23 -0.04 0.01 -0.17 -0.04 0.95 0.71 1o85A1 VAL 66 H -0.08 0.86 0.26 -0.55 8.24 8.73 1o85A1 VAL 66 HA 0.15 0.17 0.76 -0.75 4.13 4.46 1o85A1 VAL 66 HB 0.09 0.00 -0.00 -0.04 2.12 2.16 1o85A1 VAL 66 HG13 0.18 -0.01 -0.28 -0.04 0.97 0.82 1o85A1 VAL 66 HG23 0.06 0.00 -0.31 -0.04 0.95 0.66 1o85A1 PHE 67 H 0.40 0.88 0.25 -0.55 8.34 9.31 1o85A1 PHE 67 HA 0.06 0.13 0.75 -0.75 4.62 4.81 1o85A1 PHE 67 HB2 0.61 0.02 0.09 -0.04 3.15 3.82 1o85A1 PHE 67 HB3 0.19 0.06 0.25 -0.04 3.06 3.51 1o85A1 PHE 67 HD2 -0.06 0.11 -0.03 -0.04 7.28 7.26 1o85A1 PHE 67 HE2 -0.02 -0.04 -0.16 -0.04 7.38 7.11 1o85A1 PHE 67 HZ 0.46 -0.16 -0.10 -0.04 7.32 7.48 1o85A1 CYS 68 H -0.14 0.83 0.31 -0.55 8.50 8.95 1o85A1 CYS 68 HA -0.24 0.05 0.80 -0.75 4.58 4.44 1o85A1 CYS 68 HB2 -0.77 -0.01 0.02 -0.04 2.97 2.17 1o85A1 CYS 68 HB3 -0.16 0.03 0.02 -0.04 2.97 2.82 1o85A1 THR 69 H -0.38 0.16 0.08 -0.55 8.28 7.59 1o85A1 THR 69 HA -0.22 0.16 0.36 -0.75 4.39 3.93 1o85A1 THR 69 HB -0.29 0.04 0.08 -0.04 4.32 4.12 1o85A1 THR 69 HG23 0.08 0.03 -0.01 -0.04 1.22 1.28 1o85A1 TRP 70 H 0.29 0.51 0.36 -0.55 7.97 8.59 1o85A1 TRP 70 HA 0.13 0.26 0.72 -0.75 4.62 4.97 1o85A1 TRP 70 HB2 0.00 -0.06 -0.08 -0.04 3.23 3.06 1o85A1 TRP 70 HB3 0.42 -0.03 0.09 -0.04 3.23 3.67 1o85A1 TRP 70 HD1 0.12 0.17 -0.50 -0.04 7.22 6.97 1o85A1 TRP 70 HE1 0.17 0.03 -0.11 -0.04 10.20 10.26 1o85A1 TRP 70 HE3 0.41 -0.08 -0.11 -0.04 7.59 7.77 1o85A1 TRP 70 HZ2 -0.07 0.10 -0.14 -0.04 7.44 7.29 1o85A1 TRP 70 HZ3 0.18 0.02 -0.18 -0.04 7.13 7.12 1o85A1 TRP 70 HH2 0.02 0.10 -0.55 -0.04 7.19 6.71 1o85A1 ASP 71 H 0.36 0.04 0.07 -0.55 8.40 8.33 1o85A1 ASP 71 HA 0.62 0.04 0.71 -0.75 4.63 5.25 1o85A1 ASP 71 HB2 0.49 0.05 0.12 -0.04 2.71 3.33 1o85A1 ASP 71 HB3 0.42 0.03 -0.02 -0.04 2.70 3.09 1o85A1 GLU 72 H 0.35 0.09 0.15 -0.55 8.60 8.65 1o85A1 GLU 72 HA 0.28 0.27 0.82 -0.75 4.29 4.91 1o85A1 GLU 72 HB2 0.11 -0.02 0.03 -0.04 2.09 2.17 1o85A1 GLU 72 HB3 0.11 0.00 0.11 -0.04 1.99 2.17 1o85A1 GLU 72 HG2 0.05 0.04 -0.12 -0.04 2.34 2.27 1o85A1 GLU 72 HG3 0.16 0.09 -0.27 -0.04 2.34 2.27 1o85A1 GLU 73 H 0.28 0.01 -0.00 -0.55 8.60 8.35 1o85A1 GLU 73 HA 0.10 0.19 0.86 -0.75 4.29 4.69 1o85A1 GLU 73 HB2 0.15 -0.02 0.14 -0.04 2.09 2.33 1o85A1 GLU 73 HB3 0.08 -0.11 0.00 -0.04 1.99 1.92 1o85A1 GLU 73 HG2 0.06 0.05 0.07 -0.04 2.34 2.48 1o85A1 GLU 73 HG3 0.08 0.03 -0.02 -0.04 2.34 2.39 1o85A1 GLU 74 H -0.11 0.28 0.09 -0.55 8.60 8.31 1o85A1 GLU 74 HA -1.82 0.12 0.40 -0.75 4.29 2.23 1o85A1 GLU 74 HB2 -0.39 0.10 0.11 -0.04 2.09 1.87 1o85A1 GLU 74 HB3 -0.23 -0.01 0.13 -0.04 1.99 1.83 1o85A1 GLU 74 HG2 -0.34 -0.02 -0.13 -0.04 2.34 1.82 1o85A1 GLU 74 HG3 -1.02 -0.02 0.02 -0.04 2.34 1.28 1o85A1 ASP 75 H -0.08 0.13 -0.06 -0.55 8.40 7.84 1o85A1 ASP 75 HA -0.03 0.11 0.22 -0.75 4.63 4.18 1o85A1 ASP 75 HB2 0.00 -0.01 0.03 -0.04 2.71 2.69 1o85A1 ASP 75 HB3 0.01 0.07 0.07 -0.04 2.70 2.82 1o85A1 GLY 76 H 0.04 0.13 -0.66 -0.55 8.43 7.40 1o85A1 GLY 76 HA2 0.08 0.17 0.70 -0.51 4.01 4.46 1o85A1 GLY 76 HA3 0.11 0.02 0.24 -0.51 4.01 3.88 1o85A1 PHE 77 H 0.17 0.52 -0.12 -0.55 8.34 8.35 1o85A1 PHE 77 HA 0.30 -0.03 0.31 -0.75 4.62 4.45 1o85A1 PHE 77 HB2 0.01 0.05 0.21 -0.04 3.15 3.38 1o85A1 PHE 77 HB3 0.02 0.01 0.19 -0.04 3.06 3.24 1o85A1 PHE 77 HD2 0.34 -0.00 -0.05 -0.04 7.28 7.53 1o85A1 PHE 77 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 1o85A1 PHE 77 HZ -0.10 0.19 -0.05 -0.04 7.32 7.31 1o85A1 ALA 78 H 0.24 0.18 -0.10 -0.55 8.40 8.18 1o85A1 ALA 78 HA 0.18 0.08 0.38 -0.75 4.34 4.22 1o85A1 ALA 78 HB3 0.10 0.03 0.03 -0.04 1.41 1.53 1o85A1 GLY 79 H 0.09 0.13 -0.42 -0.55 8.43 7.68 1o85A1 GLY 79 HA2 0.01 0.05 0.22 -0.51 4.01 3.78 1o85A1 GLY 79 HA3 0.06 0.03 0.27 -0.51 4.01 3.85 1o85A1 TYR 80 H 0.16 0.43 -0.07 -0.55 8.29 8.27 1o85A1 TYR 80 HA -0.08 0.11 0.51 -0.75 4.56 4.35 1o85A1 TYR 80 HB2 0.04 -0.03 0.08 -0.04 3.06 3.10 1o85A1 TYR 80 HB3 0.01 0.01 0.12 -0.04 2.98 3.08 1o85A1 TYR 80 HD2 0.06 0.03 -0.05 -0.04 7.15 7.15 1o85A1 TYR 80 HE2 -0.09 0.03 -0.22 -0.04 6.85 6.54 1o85A1 PHE 81 H -0.06 0.55 0.05 -0.55 8.34 8.33 1o85A1 PHE 81 HA -0.52 0.01 0.45 -0.75 4.62 3.80 1o85A1 PHE 81 HB2 -0.42 -0.11 0.04 -0.04 3.15 2.62 1o85A1 PHE 81 HB3 -0.39 0.09 0.04 -0.04 3.06 2.76 1o85A1 PHE 81 HD2 -0.04 -0.04 -0.09 -0.04 7.28 7.07 1o85A1 PHE 81 HE2 0.11 0.05 -0.37 -0.04 7.38 7.14 1o85A1 PHE 81 HZ 0.10 0.14 -0.20 -0.04 7.32 7.32 1o85A1 ALA 82 H -0.16 0.45 -0.29 -0.55 8.40 7.85 1o85A1 ALA 82 HA -0.42 0.01 0.29 -0.75 4.34 3.47 1o85A1 ALA 82 HB3 -0.13 0.01 0.05 -0.04 1.41 1.30 1o85A1 LYS 83 H -0.32 0.25 -0.55 -0.55 8.42 7.25 1o85A1 LYS 83 HA -0.27 0.08 0.55 -0.75 4.32 3.93 1o85A1 LYS 83 HB2 -0.28 0.10 0.09 -0.04 1.87 1.74 1o85A1 LYS 83 HB3 -0.21 -0.07 0.13 -0.04 1.79 1.60 1o85A1 LYS 83 HG2 -0.12 -0.06 0.01 -0.04 1.46 1.25 1o85A1 LYS 83 HG3 -0.14 -0.00 -0.04 -0.04 1.46 1.23 1o85A1 LYS 83 HD2 -0.04 0.07 0.11 -0.04 1.69 1.79 1o85A1 LYS 83 HD3 -0.04 -0.07 0.03 -0.04 1.68 1.55 1o85A1 LYS 83 HE2 -0.02 -0.06 -0.00 -0.04 2.99 2.86 1o85A1 LYS 83 HE3 -0.03 0.06 0.02 -0.04 2.99 3.00 1o85A1 MET 84 H -0.64 0.59 -0.35 -0.55 8.47 7.53 1o85A1 MET 84 HA -0.95 0.12 0.71 -0.75 4.52 3.65 1o85A1 MET 84 HB2 -0.71 0.16 0.08 -0.04 2.15 1.63 1o85A1 MET 84 HB3 -1.85 -0.14 -0.00 -0.04 2.03 -0.00 1o85A1 MET 84 HG2 -0.56 -0.02 -0.09 -0.04 2.63 1.92 1o85A1 MET 84 HG3 -0.66 0.08 -0.15 -0.04 2.56 1.78 1o85A1 MET 84 HE3 -1.17 -0.01 -0.17 -0.04 2.10 0.71 1o85A1 PRO 85 HA -0.40 0.19 0.68 -0.51 4.44 4.40 1o85A1 PRO 85 HB2 -0.12 0.01 0.07 -0.04 2.28 2.20 1o85A1 PRO 85 HB3 -0.28 0.03 0.06 -0.04 2.02 1.79 1o85A1 PRO 85 HG2 -0.77 -0.00 -0.02 -0.04 2.03 1.19 1o85A1 PRO 85 HG3 -0.35 0.04 0.07 -0.04 2.03 1.75 1o85A1 PRO 85 HD2 -2.60 0.02 0.19 -0.04 3.68 1.25 1o85A1 PRO 85 HD3 -0.92 0.20 0.20 -0.04 3.65 3.09 1o85A1 TRP 86 H -1.11 0.02 -0.23 -0.55 7.97 6.10 1o85A1 TRP 86 HA -0.06 0.18 0.66 -0.75 4.62 4.65 1o85A1 TRP 86 HB2 -0.07 0.12 0.33 -0.04 3.23 3.57 1o85A1 TRP 86 HB3 -0.94 -0.02 0.03 -0.04 3.23 2.25 1o85A1 TRP 86 HD1 0.22 0.35 -0.13 -0.04 7.22 7.63 1o85A1 TRP 86 HE1 0.08 -0.05 -0.07 -0.04 10.20 10.11 1o85A1 TRP 86 HE3 -1.34 0.02 -0.05 -0.04 7.59 6.18 1o85A1 TRP 86 HZ2 -0.08 -0.03 -0.08 -0.04 7.44 7.21 1o85A1 TRP 86 HZ3 -0.21 0.07 -0.31 -0.04 7.13 6.64 1o85A1 TRP 86 HH2 -0.31 0.04 -0.10 -0.04 7.19 6.78 1o85A1 LEU 87 H 0.48 0.47 0.32 -0.55 8.37 9.09 1o85A1 LEU 87 HA 0.42 0.40 0.95 -0.75 4.35 5.36 1o85A1 LEU 87 HB2 0.22 -0.06 0.06 -0.04 1.64 1.82 1o85A1 LEU 87 HB3 0.19 -0.02 0.07 -0.04 1.64 1.84 1o85A1 LEU 87 HG 0.25 -0.03 0.02 -0.04 1.64 1.84 1o85A1 LEU 87 HD13 0.15 -0.02 -0.14 -0.04 0.93 0.88 1o85A1 LEU 87 HD23 0.21 0.02 -0.22 -0.04 0.89 0.86 1o85A1 ALA 88 H 0.06 0.48 0.28 -0.55 8.40 8.68 1o85A1 ALA 88 HA 0.10 0.10 0.72 -0.75 4.34 4.51 1o85A1 ALA 88 HB3 -0.54 0.02 -0.05 -0.04 1.41 0.80 1o85A1 VAL 89 H 0.01 0.51 0.18 -0.55 8.24 8.40 1o85A1 VAL 89 HA 0.03 0.10 0.71 -0.75 4.13 4.22 1o85A1 VAL 89 HB -0.06 -0.06 0.13 -0.04 2.12 2.08 1o85A1 VAL 89 HG13 -0.04 0.04 -0.06 -0.04 0.97 0.86 1o85A1 VAL 89 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93 1o85A1 PRO 90 HA -0.03 0.07 0.41 -0.51 4.44 4.37 1o85A1 PRO 90 HB2 -0.03 -0.10 0.04 -0.04 2.28 2.15 1o85A1 PRO 90 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1o85A1 PRO 90 HG2 0.02 0.08 0.09 -0.04 2.03 2.18 1o85A1 PRO 90 HG3 0.04 0.05 0.06 -0.04 2.03 2.14 1o85A1 PRO 90 HD2 -0.00 0.07 0.25 -0.04 3.68 3.96 1o85A1 PRO 90 HD3 0.03 0.22 0.44 -0.04 3.65 4.30 1o85A1 PHE 91 H -0.45 0.17 0.16 -0.55 8.34 7.66 1o85A1 PHE 91 HA -0.56 0.13 0.37 -0.75 4.62 3.81 1o85A1 PHE 91 HB2 -1.45 0.03 0.16 -0.04 3.15 1.85 1o85A1 PHE 91 HB3 -0.38 -0.01 0.10 -0.04 3.06 2.73 1o85A1 PHE 91 HD2 -0.18 0.00 -0.12 -0.04 7.28 6.94 1o85A1 PHE 91 HE2 0.06 0.04 -0.23 -0.04 7.38 7.21 1o85A1 PHE 91 HZ 0.04 0.08 -0.32 -0.04 7.32 7.08 1o85A1 ALA 92 H -0.03 0.08 -0.34 -0.55 8.40 7.57 1o85A1 ALA 92 HA -0.01 0.10 0.45 -0.75 4.34 4.13 1o85A1 ALA 92 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1o85A1 GLN 93 H -0.13 0.62 -0.46 -0.55 8.47 7.96 1o85A1 GLN 93 HA -0.07 0.14 0.77 -0.75 4.36 4.45 1o85A1 GLN 93 HB2 -0.06 0.13 0.09 -0.04 2.15 2.27 1o85A1 GLN 93 HB3 -0.05 -0.04 0.19 -0.04 2.02 2.09 1o85A1 GLN 93 HG2 -0.01 0.02 0.05 -0.04 2.40 2.43 1o85A1 GLN 93 HG3 -0.02 0.04 0.05 -0.04 2.39 2.42 1o85A1 GLN 93 HE21 -0.01 -0.01 -0.11 -0.04 6.97 6.79 1o85A1 GLN 93 HE22 -0.02 0.03 -0.03 -0.04 7.69 7.63 1o85A1 SER 94 H -0.25 0.32 -0.41 -0.55 8.46 7.58 1o85A1 SER 94 HA -0.19 0.06 0.44 -0.75 4.49 4.04 1o85A1 SER 94 HB2 -0.35 0.00 0.11 -0.04 3.95 3.66 1o85A1 SER 94 HB3 -0.27 -0.01 -0.00 -0.04 3.93 3.61 1o85A1 GLU 95 H -0.11 0.17 -0.18 -0.55 8.60 7.93 1o85A1 GLU 95 HA -0.07 0.05 0.43 -0.75 4.29 3.95 1o85A1 GLU 95 HB2 -0.05 0.03 0.01 -0.04 2.09 2.04 1o85A1 GLU 95 HB3 -0.05 0.04 0.03 -0.04 1.99 1.97 1o85A1 GLU 95 HG2 -0.06 0.01 0.04 -0.04 2.34 2.29 1o85A1 GLU 95 HG3 -0.07 -0.02 0.07 -0.04 2.34 2.27 1o85A1 ALA 96 H -0.05 0.23 -0.31 -0.55 8.40 7.71 1o85A1 ALA 96 HA -0.02 0.06 0.41 -0.75 4.34 4.04 1o85A1 ALA 96 HB3 -0.02 0.06 0.11 -0.04 1.41 1.52 1o85A1 VAL 97 H -0.04 0.27 -0.14 -0.55 8.24 7.78 1o85A1 VAL 97 HA 0.07 0.04 0.43 -0.75 4.13 3.91 1o85A1 VAL 97 HB -0.01 0.11 0.17 -0.04 2.12 2.34 1o85A1 VAL 97 HG13 0.26 0.02 -0.24 -0.04 0.97 0.96 1o85A1 VAL 97 HG23 -0.06 -0.02 0.03 -0.04 0.95 0.86 1o85A1 GLN 98 H -0.02 0.60 -0.03 -0.55 8.47 8.46 1o85A1 GLN 98 HA -0.03 0.02 0.45 -0.75 4.36 4.05 1o85A1 GLN 98 HB2 -0.06 0.08 0.16 -0.04 2.15 2.30 1o85A1 GLN 98 HB3 -0.09 -0.03 0.03 -0.04 2.02 1.89 1o85A1 GLN 98 HG2 -0.18 -0.02 0.01 -0.04 2.40 2.17 1o85A1 GLN 98 HG3 -0.09 0.13 0.04 -0.04 2.39 2.43 1o85A1 GLN 98 HE21 -0.10 -0.04 -0.08 -0.04 6.97 6.70 1o85A1 GLN 98 HE22 -0.13 0.03 -0.08 -0.04 7.69 7.47 1o85A1 LYS 99 H -0.00 0.55 -0.12 -0.55 8.42 8.30 1o85A1 LYS 99 HA 0.00 -0.00 0.41 -0.75 4.32 3.97 1o85A1 LYS 99 HB2 -0.01 0.12 0.20 -0.04 1.87 2.14 1o85A1 LYS 99 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.82 1o85A1 LYS 99 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 1o85A1 LYS 99 HG3 -0.03 -0.01 0.05 -0.04 1.46 1.43 1o85A1 LYS 99 HD2 -0.03 0.01 -0.08 -0.04 1.69 1.56 1o85A1 LYS 99 HD3 -0.02 0.00 -0.00 -0.04 1.68 1.62 1o85A1 LYS 99 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1o85A1 LYS 99 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1o85A1 LEU 100 H 0.07 0.52 -0.14 -0.55 8.37 8.26 1o85A1 LEU 100 HA 0.11 0.03 0.45 -0.75 4.35 4.18 1o85A1 LEU 100 HB2 0.03 0.21 0.19 -0.04 1.64 2.03 1o85A1 LEU 100 HB3 0.21 0.05 0.16 -0.04 1.64 2.02 1o85A1 LEU 100 HG 0.38 -0.07 -0.16 -0.04 1.64 1.75 1o85A1 LEU 100 HD13 0.10 0.01 0.07 -0.04 0.93 1.07 1o85A1 LEU 100 HD23 -0.69 -0.00 -0.06 -0.04 0.89 0.09 1o85A1 SER 101 H 0.21 0.71 -0.04 -0.55 8.46 8.80 1o85A1 SER 101 HA -0.12 -0.04 0.52 -0.75 4.49 4.11 1o85A1 SER 101 HB2 0.12 0.12 0.13 -0.04 3.95 4.29 1o85A1 SER 101 HB3 0.34 -0.01 0.04 -0.04 3.93 4.26 1o85A1 LYS 102 H 0.05 0.45 -0.28 -0.55 8.42 8.09 1o85A1 LYS 102 HA 0.01 0.02 0.45 -0.75 4.32 4.05 1o85A1 LYS 102 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.87 1o85A1 LYS 102 HB3 0.01 0.13 0.19 -0.04 1.79 2.08 1o85A1 LYS 102 HG2 -0.00 0.04 -0.23 -0.04 1.46 1.23 1o85A1 LYS 102 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.40 1o85A1 LYS 102 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.59 1o85A1 LYS 102 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1o85A1 LYS 102 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.92 1o85A1 LYS 102 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1o85A1 HIS 103 H 0.10 0.54 -0.01 -0.55 8.41 8.50 1o85A1 HIS 103 HA -0.10 -0.02 0.34 -0.75 4.63 4.10 1o85A1 HIS 103 HB2 -0.09 0.01 0.15 -0.04 3.26 3.28 1o85A1 HIS 103 HB3 -0.15 0.09 0.22 -0.04 3.20 3.31 1o85A1 HIS 103 HD2 -1.43 -0.01 -0.15 -0.04 6.97 5.34 1o85A1 HIS 103 HE1 -0.11 -0.04 -0.00 -0.04 7.75 7.56 1o85A1 PHE 104 H 0.09 0.50 -0.24 -0.55 8.34 8.13 1o85A1 PHE 104 HA -0.13 0.15 0.79 -0.75 4.62 4.68 1o85A1 PHE 104 HB2 -0.08 0.10 0.09 -0.04 3.15 3.22 1o85A1 PHE 104 HB3 -0.07 -0.07 0.12 -0.04 3.06 3.00 1o85A1 PHE 104 HD2 0.06 0.04 0.01 -0.04 7.28 7.36 1o85A1 PHE 104 HE2 -0.11 -0.03 -0.04 -0.04 7.38 7.15 1o85A1 PHE 104 HZ -0.04 0.00 -0.08 -0.04 7.32 7.17 1o85A1 ASN 105 H -0.01 0.52 -0.48 -0.55 8.53 8.01 1o85A1 ASN 105 HA 0.01 0.05 0.30 -0.75 4.76 4.37 1o85A1 ASN 105 HB2 -0.02 0.03 -0.04 -0.04 2.88 2.81 1o85A1 ASN 105 HB3 0.01 0.03 0.13 -0.04 2.79 2.92 1o85A1 ASN 105 HD21 0.00 -0.06 0.03 -0.04 7.03 6.96 1o85A1 ASN 105 HD22 0.00 -0.01 0.05 -0.04 7.74 7.75 1o85A1 VAL 106 H 0.01 0.61 -0.11 -0.55 8.24 8.20 1o85A1 VAL 106 HA -0.05 0.04 0.64 -0.75 4.13 4.01 1o85A1 VAL 106 HB 0.03 -0.03 0.14 -0.04 2.12 2.22 1o85A1 VAL 106 HG13 -0.33 -0.03 -0.15 -0.04 0.97 0.42 1o85A1 VAL 106 HG23 -0.67 0.00 -0.03 -0.04 0.95 0.21 1o85A1 GLU 107 H 0.04 0.13 0.24 -0.55 8.60 8.46 1o85A1 GLU 107 HA 0.21 0.19 0.77 -0.75 4.29 4.71 1o85A1 GLU 107 HB2 0.05 -0.01 0.09 -0.04 2.09 2.19 1o85A1 GLU 107 HB3 0.08 -0.05 0.03 -0.04 1.99 2.01 1o85A1 GLU 107 HG2 0.06 0.01 -0.16 -0.04 2.34 2.20 1o85A1 GLU 107 HG3 0.04 0.19 -0.16 -0.04 2.34 2.37 1o85A1 SER 108 H 0.02 0.15 0.14 -0.55 8.46 8.22 1o85A1 SER 108 HA 0.18 0.16 0.71 -0.75 4.49 4.79 1o85A1 SER 108 HB2 0.03 0.03 0.08 -0.04 3.95 4.06 1o85A1 SER 108 HB3 0.06 0.03 -0.12 -0.04 3.93 3.86 1o85A1 ILE 109 H -0.11 0.18 0.11 -0.55 8.25 7.87 1o85A1 ILE 109 HA -0.36 0.15 0.53 -0.75 4.18 3.75 1o85A1 ILE 109 HB -0.48 0.01 0.01 -0.04 1.89 1.38 1o85A1 ILE 109 HG12 -0.31 0.04 -0.09 -0.04 1.49 1.09 1o85A1 ILE 109 HG13 -0.32 -0.01 -0.05 -0.04 1.21 0.79 1o85A1 ILE 109 HG23 -1.47 0.01 -0.33 -0.04 0.93 -0.91 1o85A1 ILE 109 HD13 -0.73 -0.03 -0.20 -0.04 0.88 -0.12 1o85A1 PRO 110 HA -0.23 0.29 0.51 -0.51 4.44 4.49 1o85A1 PRO 110 HB2 -0.03 0.04 -0.09 -0.04 2.28 2.15 1o85A1 PRO 110 HB3 0.12 -0.04 0.07 -0.04 2.02 2.13 1o85A1 PRO 110 HG2 -0.37 0.03 -0.02 -0.04 2.03 1.63 1o85A1 PRO 110 HG3 -0.05 0.06 -0.09 -0.04 2.03 1.91 1o85A1 PRO 110 HD2 -0.12 0.13 0.18 -0.04 3.68 3.83 1o85A1 PRO 110 HD3 -0.07 -0.07 0.03 -0.04 3.65 3.50 1o85A1 THR 111 H -0.08 0.52 0.36 -0.55 8.28 8.53 1o85A1 THR 111 HA -0.13 0.08 0.74 -0.75 4.39 4.33 1o85A1 THR 111 HB -0.12 -0.05 0.14 -0.04 4.32 4.25 1o85A1 THR 111 HG23 -0.06 0.01 -0.05 -0.04 1.22 1.08 1o85A1 LEU 112 H -0.03 0.16 0.11 -0.55 8.37 8.07 1o85A1 LEU 112 HA 0.20 0.41 0.98 -0.75 4.35 5.19 1o85A1 LEU 112 HB2 0.05 0.02 -0.28 -0.04 1.64 1.38 1o85A1 LEU 112 HB3 -0.07 -0.24 -0.04 -0.04 1.64 1.25 1o85A1 LEU 112 HG -0.07 0.01 -0.31 -0.04 1.64 1.22 1o85A1 LEU 112 HD13 -0.11 0.05 -0.23 -0.04 0.93 0.60 1o85A1 LEU 112 HD23 -0.30 -0.00 -0.26 -0.04 0.89 0.28 1o85A1 ILE 113 H 0.21 0.64 0.28 -0.55 8.25 8.82 1o85A1 ILE 113 HA -0.01 0.16 0.99 -0.75 4.18 4.57 1o85A1 ILE 113 HB 0.01 -0.04 0.18 -0.04 1.89 1.99 1o85A1 ILE 113 HG12 0.00 -0.17 -0.43 -0.04 1.49 0.86 1o85A1 ILE 113 HG13 0.14 0.02 -0.05 -0.04 1.21 1.28 1o85A1 ILE 113 HG23 -0.96 0.01 -0.08 -0.04 0.93 -0.14 1o85A1 ILE 113 HD13 -0.35 0.01 0.05 -0.04 0.88 0.55 1o85A1 GLY 114 H -0.02 0.60 0.40 -0.55 8.43 8.87 1o85A1 GLY 114 HA2 -0.48 0.32 0.99 -0.51 4.01 4.32 1o85A1 GLY 114 HA3 -0.56 -0.01 0.32 -0.51 4.01 3.25 1o85A1 VAL 115 H -0.35 0.76 0.40 -0.55 8.24 8.49 1o85A1 VAL 115 HA -0.05 0.11 1.00 -0.75 4.13 4.43 1o85A1 VAL 115 HB 0.15 0.15 -0.22 -0.04 2.12 2.16 1o85A1 VAL 115 HG13 -0.09 -0.02 -0.24 -0.04 0.97 0.59 1o85A1 VAL 115 HG23 -0.08 0.01 -0.20 -0.04 0.95 0.65 1o85A1 ASP 116 H 0.02 0.67 0.13 -0.55 8.40 8.67 1o85A1 ASP 116 HA -0.04 0.17 0.73 -0.75 4.63 4.74 1o85A1 ASP 116 HB2 -0.01 0.11 0.08 -0.04 2.71 2.84 1o85A1 ASP 116 HB3 0.04 -0.15 0.17 -0.04 2.70 2.72 1o85A1 ALA 117 H 0.01 0.71 0.30 -0.55 8.40 8.86 1o85A1 ALA 117 HA 0.08 0.05 0.20 -0.75 4.34 3.92 1o85A1 ALA 117 HB3 0.04 -0.02 0.02 -0.04 1.41 1.41 1o85A1 ASP 118 H 0.03 0.09 -0.13 -0.55 8.40 7.84 1o85A1 ASP 118 HA 0.04 0.14 0.36 -0.75 4.63 4.41 1o85A1 ASP 118 HB2 0.02 -0.03 0.09 -0.04 2.71 2.75 1o85A1 ASP 118 HB3 0.02 0.06 -0.01 -0.04 2.70 2.74 1o85A1 SER 119 H 0.04 -0.01 -0.12 -0.55 8.46 7.82 1o85A1 SER 119 HA 0.03 0.22 0.79 -0.75 4.49 4.78 1o85A1 SER 119 HB2 0.03 0.05 0.10 -0.04 3.95 4.09 1o85A1 SER 119 HB3 0.03 0.01 0.06 -0.04 3.93 3.98 1o85A1 GLY 120 H 0.10 0.42 -0.24 -0.55 8.43 8.16 1o85A1 GLY 120 HA2 0.29 0.08 0.19 -0.51 4.01 4.06 1o85A1 GLY 120 HA3 0.10 0.15 0.65 -0.51 4.01 4.40 1o85A1 ASP 121 H 0.09 -0.09 -0.32 -0.55 8.40 7.54 1o85A1 ASP 121 HA 0.14 0.09 0.28 -0.75 4.63 4.39 1o85A1 ASP 121 HB2 0.05 -0.12 0.03 -0.04 2.71 2.63 1o85A1 ASP 121 HB3 0.06 0.16 -0.06 -0.04 2.70 2.81 1o85A1 VAL 122 H 0.18 0.13 0.18 -0.55 8.24 8.18 1o85A1 VAL 122 HA 0.11 0.08 0.73 -0.75 4.13 4.30 1o85A1 VAL 122 HB 0.16 -0.01 0.12 -0.04 2.12 2.35 1o85A1 VAL 122 HG13 0.11 -0.00 -0.15 -0.04 0.97 0.88 1o85A1 VAL 122 HG23 0.46 0.02 0.05 -0.04 0.95 1.43 1o85A1 VAL 123 H -0.04 0.62 0.45 -0.55 8.24 8.72 1o85A1 VAL 123 HA -0.03 0.16 0.89 -0.75 4.13 4.40 1o85A1 VAL 123 HB -0.18 0.00 -0.03 -0.04 2.12 1.86 1o85A1 VAL 123 HG13 -0.17 0.01 -0.14 -0.04 0.97 0.63 1o85A1 VAL 123 HG23 -0.08 0.01 -0.14 -0.04 0.95 0.70 1o85A1 THR 124 H -0.06 0.45 0.36 -0.55 8.28 8.48 1o85A1 THR 124 HA 0.02 0.06 0.81 -0.75 4.39 4.53 1o85A1 THR 124 HB 0.06 0.25 -0.27 -0.04 4.32 4.31 1o85A1 THR 124 HG23 0.20 -0.04 0.02 -0.04 1.22 1.36 1o85A1 THR 125 H 0.01 0.20 0.23 -0.55 8.28 8.17 1o85A1 THR 125 HA -0.07 0.19 1.07 -0.75 4.39 4.82 1o85A1 THR 125 HB -0.02 0.07 0.21 -0.04 4.32 4.54 1o85A1 THR 125 HG23 0.01 0.01 -0.07 -0.04 1.22 1.14 1o85A1 ARG 126 H 0.01 0.12 0.07 -0.55 8.46 8.10 1o85A1 ARG 126 HA -0.08 0.24 0.90 -0.75 4.34 4.64 1o85A1 ARG 126 HB2 -0.03 0.10 0.11 -0.04 1.90 2.03 1o85A1 ARG 126 HB3 -0.08 -0.03 0.20 -0.04 1.80 1.84 1o85A1 ARG 126 HG2 -0.04 0.06 -0.01 -0.04 1.67 1.63 1o85A1 ARG 126 HG3 -0.03 -0.04 -0.34 -0.04 1.67 1.23 1o85A1 ARG 126 HD2 -0.01 0.04 0.02 -0.04 3.22 3.23 1o85A1 ARG 126 HD3 0.01 -0.08 0.05 -0.04 3.22 3.16 1o85A1 ALA 127 H -0.02 0.46 -0.05 -0.55 8.40 8.24 1o85A1 ALA 127 HA -0.38 0.05 0.18 -0.75 4.34 3.43 1o85A1 ALA 127 HB3 0.04 0.06 -0.06 -0.04 1.41 1.40 1o85A1 ARG 128 H -0.20 0.13 -0.18 -0.55 8.46 7.66 1o85A1 ARG 128 HA -0.37 0.09 0.40 -0.75 4.34 3.71 1o85A1 ARG 128 HB2 -0.42 -0.09 -0.07 -0.04 1.90 1.28 1o85A1 ARG 128 HB3 -0.33 0.02 0.05 -0.04 1.80 1.50 1o85A1 ARG 128 HG2 -1.78 -0.05 -0.12 -0.04 1.67 -0.32 1o85A1 ARG 128 HG3 -0.55 0.23 -0.13 -0.04 1.67 1.18 1o85A1 ARG 128 HD2 -0.34 0.01 -0.51 -0.04 3.22 2.33 1o85A1 ARG 128 HD3 -0.53 -0.05 -0.15 -0.04 3.22 2.45 1o85A1 ALA 129 H -0.25 0.18 -0.21 -0.55 8.40 7.57 1o85A1 ALA 129 HA -0.19 0.09 0.45 -0.75 4.34 3.93 1o85A1 ALA 129 HB3 -0.15 0.03 0.07 -0.04 1.41 1.32 1o85A1 THR 130 H -0.42 0.38 -0.07 -0.55 8.28 7.62 1o85A1 THR 130 HA -0.35 0.11 0.38 -0.75 4.39 3.78 1o85A1 THR 130 HB -0.98 -0.02 -0.07 -0.04 4.32 3.21 1o85A1 THR 130 HG23 -0.16 0.04 -0.05 -0.04 1.22 1.01 1o85A1 LEU 131 H -0.81 0.58 -0.18 -0.55 8.37 7.42 1o85A1 LEU 131 HA -0.90 0.05 0.28 -0.75 4.35 3.02 1o85A1 LEU 131 HB2 -0.93 -0.02 0.02 -0.04 1.64 0.67 1o85A1 LEU 131 HB3 -0.28 0.08 0.03 -0.04 1.64 1.43 1o85A1 LEU 131 HG -0.24 0.00 -0.34 -0.04 1.64 1.03 1o85A1 LEU 131 HD13 -0.58 -0.01 -0.06 -0.04 0.93 0.25 1o85A1 LEU 131 HD23 -0.37 -0.01 -0.12 -0.04 0.89 0.35 1o85A1 VAL 132 H -0.17 0.29 -0.39 -0.55 8.24 7.41 1o85A1 VAL 132 HA -0.03 0.08 0.32 -0.75 4.13 3.74 1o85A1 VAL 132 HB 0.01 -0.03 0.07 -0.04 2.12 2.13 1o85A1 VAL 132 HG13 0.17 0.03 0.01 -0.04 0.97 1.13 1o85A1 VAL 132 HG23 -0.06 0.03 -0.02 -0.04 0.95 0.86 1o85A1 LYS 133 H -0.15 0.24 -0.40 -0.55 8.42 7.56 1o85A1 LYS 133 HA -0.02 0.13 0.76 -0.75 4.32 4.43 1o85A1 LYS 133 HB2 -0.09 0.07 0.06 -0.04 1.87 1.86 1o85A1 LYS 133 HB3 -0.02 -0.06 0.12 -0.04 1.79 1.79 1o85A1 LYS 133 HG2 -0.04 -0.01 -0.11 -0.04 1.46 1.26 1o85A1 LYS 133 HG3 -0.09 0.16 0.02 -0.04 1.46 1.52 1o85A1 LYS 133 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.57 1o85A1 LYS 133 HD3 -0.04 -0.02 -0.00 -0.04 1.68 1.58 1o85A1 LYS 133 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1o85A1 LYS 133 HE3 -0.01 0.03 0.04 -0.04 2.99 3.00 1o85A1 ASP 134 H -0.07 0.37 -0.48 -0.55 8.40 7.67 1o85A1 ASP 134 HA 0.13 0.11 0.80 -0.75 4.63 4.91 1o85A1 ASP 134 HB2 0.16 0.07 -0.19 -0.04 2.71 2.71 1o85A1 ASP 134 HB3 0.24 0.13 0.04 -0.04 2.70 3.07 1o85A1 PRO 135 HA 0.29 0.15 0.35 -0.51 4.44 4.73 1o85A1 PRO 135 HB2 0.18 0.01 -0.02 -0.04 2.28 2.40 1o85A1 PRO 135 HB3 0.12 0.06 0.09 -0.04 2.02 2.25 1o85A1 PRO 135 HG2 0.12 -0.04 0.02 -0.04 2.03 2.10 1o85A1 PRO 135 HG3 0.08 0.07 0.02 -0.04 2.03 2.16 1o85A1 PRO 135 HD2 0.10 0.11 -0.05 -0.04 3.68 3.80 1o85A1 PRO 135 HD3 0.06 0.28 -0.25 -0.04 3.65 3.70 1o85A1 GLU 136 H 0.23 0.05 -0.33 -0.55 8.60 8.01 1o85A1 GLU 136 HA 0.43 0.25 0.68 -0.75 4.29 4.89 1o85A1 GLU 136 HB2 0.14 -0.06 0.02 -0.04 2.09 2.15 1o85A1 GLU 136 HB3 0.15 0.04 0.09 -0.04 1.99 2.23 1o85A1 GLU 136 HG2 0.14 -0.03 -0.07 -0.04 2.34 2.34 1o85A1 GLU 136 HG3 0.12 0.00 -0.01 -0.04 2.34 2.40 1o85A1 GLY 137 H 0.44 0.48 -0.34 -0.55 8.43 8.46 1o85A1 GLY 137 HA2 0.44 -0.00 0.26 -0.51 4.01 4.19 1o85A1 GLY 137 HA3 0.06 0.13 0.32 -0.51 4.01 4.01 1o85A1 GLU 138 H 0.15 0.02 -0.21 -0.55 8.60 8.01 1o85A1 GLU 138 HA -0.00 0.19 0.38 -0.75 4.29 4.10 1o85A1 GLU 138 HB2 0.09 -0.06 0.05 -0.04 2.09 2.13 1o85A1 GLU 138 HB3 0.05 0.03 0.02 -0.04 1.99 2.05 1o85A1 GLU 138 HG2 0.03 0.05 -0.01 -0.04 2.34 2.37 1o85A1 GLU 138 HG3 0.05 0.01 -0.15 -0.04 2.34 2.20 1o85A1 GLN 139 H 0.19 -0.02 -0.23 -0.55 8.47 7.87 1o85A1 GLN 139 HA -0.01 0.33 0.91 -0.75 4.36 4.84 1o85A1 GLN 139 HB2 0.34 -0.03 -0.02 -0.04 2.15 2.40 1o85A1 GLN 139 HB3 0.15 -0.03 0.11 -0.04 2.02 2.21 1o85A1 GLN 139 HG2 0.11 -0.00 -0.04 -0.04 2.40 2.42 1o85A1 GLN 139 HG3 0.06 0.11 -0.09 -0.04 2.39 2.43 1o85A1 GLN 139 HE21 0.08 -0.01 -0.11 -0.04 6.97 6.88 1o85A1 GLN 139 HE22 0.06 0.09 -0.18 -0.04 7.69 7.62 1o85A1 PHE 140 H -0.17 0.20 -0.46 -0.55 8.34 7.36 1o85A1 PHE 140 HA -2.03 -0.08 0.37 -0.75 4.62 2.13 1o85A1 PHE 140 HB2 -0.73 -0.09 0.07 -0.04 3.15 2.36 1o85A1 PHE 140 HB3 -0.40 0.24 0.07 -0.04 3.06 2.93 1o85A1 PHE 140 HD2 -0.63 -0.01 -0.21 -0.04 7.28 6.39 1o85A1 PHE 140 HE2 -0.11 0.02 -0.09 -0.04 7.38 7.16 1o85A1 PHE 140 HZ 0.11 0.06 -0.11 -0.04 7.32 7.33 1o85A1 PRO 141 HA -2.02 0.02 0.24 -0.51 4.44 2.17 1o85A1 PRO 141 HB2 -0.65 -0.04 0.06 -0.04 2.28 1.60 1o85A1 PRO 141 HB3 -1.59 0.09 0.02 -0.04 2.02 0.50 1o85A1 PRO 141 HG2 -0.33 -0.02 -0.11 -0.04 2.03 1.53 1o85A1 PRO 141 HG3 -0.36 0.05 0.01 -0.04 2.03 1.68 1o85A1 PRO 141 HD2 -0.28 0.07 0.15 -0.04 3.68 3.57 1o85A1 PRO 141 HD3 -0.31 0.17 0.23 -0.04 3.65 3.69 1o85A1 TRP 142 H -0.55 0.64 0.17 -0.55 7.97 7.68 1o85A1 TRP 142 HA -0.06 0.12 0.26 -0.75 4.62 4.18 1o85A1 TRP 142 HB2 -0.08 0.04 -0.15 -0.04 3.23 3.00 1o85A1 TRP 142 HB3 -0.06 -0.03 0.01 -0.04 3.23 3.11 1o85A1 TRP 142 HD1 -0.02 0.07 -0.19 -0.04 7.22 7.04 1o85A1 TRP 142 HE1 0.00 -0.08 -0.21 -0.04 10.20 9.88 1o85A1 TRP 142 HE3 -0.07 0.06 -0.26 -0.04 7.59 7.27 1o85A1 TRP 142 HZ2 -0.19 0.14 -0.05 -0.04 7.44 7.30 1o85A1 TRP 142 HZ3 -0.45 -0.00 -0.14 -0.04 7.13 6.50 1o85A1 TRP 142 HH2 -1.32 0.06 -0.10 -0.04 7.19 5.79 1o85A1 LYS 143 H -0.05 0.07 -0.14 -0.55 8.42 7.74 1o85A1 LYS 143 HA -0.02 0.20 0.29 -0.75 4.32 4.04 1o85A1 LYS 143 HB2 -0.02 -0.07 0.04 -0.04 1.87 1.78 1o85A1 LYS 143 HB3 -0.02 0.13 0.05 -0.04 1.79 1.90 1o85A1 LYS 143 HG2 -0.11 0.02 -0.03 -0.04 1.46 1.30 1o85A1 LYS 143 HG3 -0.11 -0.06 -0.03 -0.04 1.46 1.21 1o85A1 LYS 143 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.58 1o85A1 LYS 143 HD3 -0.05 0.02 0.01 -0.04 1.68 1.62 1o85A1 LYS 143 HE2 -0.11 -0.00 0.00 -0.04 2.99 2.83 1o85A1 LYS 143 HE3 -0.08 0.03 -0.00 -0.04 2.99 2.89 1o85A1 ASP 144 H 0.01 0.50 0.41 -0.55 8.40 8.78 1o85A1 ASP 144 HA 0.03 -0.01 0.59 -0.75 4.63 4.49 1o85A1 ASP 144 HB2 0.02 0.09 0.05 -0.04 2.71 2.84 1o85A1 ASP 144 HB3 0.02 0.06 0.04 -0.04 2.70 2.78 1o85A1 ALA 145 H 0.02 0.03 0.08 -0.55 8.40 7.99 1o85A1 ALA 145 HA 0.01 0.17 0.27 -0.75 4.34 4.03 1o85A1 ALA 145 HB3 0.01 0.01 0.08 -0.04 1.41 1.47