============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 16 1.000 -8.583 -0.988 1.048 -99.200 -91.000 TYR 19 0.840 -14.273 -5.471 6.166 -99.200 -91.000 TYR 26 0.840 -15.664 -16.841 7.051 -99.200 -91.000 HIS 42 0.900 -16.520 4.168 1.850 -99.200 -91.000 PHE 52 1.000 -2.274 -1.360 -6.137 -99.200 -91.000 PHE 56 1.000 2.318 -0.583 -12.526 -99.200 -91.000 PHE 60 1.000 3.883 -8.614 -4.076 -99.200 -91.000 HIS 68 0.900 13.544 -10.064 -1.140 -99.200 -91.000 PHE 78 1.000 7.307 -0.905 -0.617 -99.200 -91.000 PHE 86 1.000 3.187 14.206 -2.693 -99.200 -91.000 TRP 92 1.040 -3.485 13.638 -10.617 -99.200 -91.000 TRP6 92 1.020 -2.818 13.265 -12.851 -99.200 -91.000 PHE 98 1.000 2.435 7.005 1.227 -99.200 -91.000 PHE 99 1.000 -4.586 2.445 -1.502 -99.200 -91.000 PHE 101 1.000 4.319 2.446 2.133 -99.200 -91.000 TRP 124 1.040 8.031 6.798 11.994 -99.200 -91.000 TRP6 124 1.020 9.960 5.694 11.208 -99.200 -91.000 TYR 128 0.840 7.523 14.207 4.433 -99.200 -91.000 TRP 136 1.040 3.344 19.740 -1.608 -99.200 -91.000 TRP6 136 1.020 3.550 22.092 -1.626 -99.200 -91.000 HIS 138 0.900 -3.965 22.628 5.073 -99.200 -91.000 TRP 143 1.040 -6.956 10.363 0.232 -99.200 -91.000 TRP6 143 1.020 -5.337 8.910 -0.685 -99.200 -91.000 PHE 146 1.000 -8.126 8.930 -5.536 -99.200 -91.000 TYR 150 0.840 -9.546 7.393 -8.976 -99.200 -91.000 TRP 166 1.040 7.163 6.035 -7.196 -99.200 -91.000 TRP6 166 1.020 7.025 4.815 -5.184 -99.200 -91.000 HIS 173 0.900 27.376 7.562 -18.486 -99.200 -91.000 HIS 174 0.900 24.047 15.431 -18.895 -99.200 -91.000 HIS 175 0.900 27.842 16.953 -22.493 -99.200 -91.000 HIS 176 0.900 31.373 10.265 -23.990 -99.200 -91.000 HIS 177 0.900 32.765 17.550 -25.922 -99.200 -91.000 HIS 178 0.900 39.129 9.890 -26.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mk3A10 ALA 1 HA 0.00 -0.04 0.10 -0.75 4.34 3.65 1mk3A10 ALA 1 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1mk3A10 THR 2 H 0.01 0.21 0.04 -0.55 8.28 7.99 1mk3A10 THR 2 HA 0.00 0.22 0.96 -0.75 4.39 4.82 1mk3A10 THR 2 HB 0.00 0.02 0.00 -0.04 4.32 4.31 1mk3A10 THR 2 HG23 0.00 -0.01 -0.16 -0.04 1.22 1.01 1mk3A10 PRO 3 HA 0.01 -0.03 0.37 -0.51 4.44 4.28 1mk3A10 PRO 3 HB2 0.01 -0.00 0.11 -0.04 2.28 2.35 1mk3A10 PRO 3 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1mk3A10 PRO 3 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 1mk3A10 PRO 3 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1mk3A10 PRO 3 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 1mk3A10 PRO 3 HD3 0.00 0.29 0.16 -0.04 3.65 4.06 1mk3A10 ALA 4 H 0.01 0.06 0.23 -0.55 8.40 8.15 1mk3A10 ALA 4 HA 0.01 0.18 0.80 -0.75 4.34 4.57 1mk3A10 ALA 4 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1mk3A10 SER 5 H 0.01 0.18 0.18 -0.55 8.46 8.28 1mk3A10 SER 5 HA 0.01 0.19 0.94 -0.75 4.49 4.87 1mk3A10 SER 5 HB2 0.01 -0.03 -0.09 -0.04 3.95 3.80 1mk3A10 SER 5 HB3 0.01 0.05 -0.02 -0.04 3.93 3.93 1mk3A10 ALA 6 H 0.02 0.18 0.07 -0.55 8.40 8.12 1mk3A10 ALA 6 HA 0.02 0.22 0.98 -0.75 4.34 4.81 1mk3A10 ALA 6 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1mk3A10 PRO 7 HA 0.03 0.00 0.35 -0.51 4.44 4.31 1mk3A10 PRO 7 HB2 0.04 0.01 -0.05 -0.04 2.28 2.24 1mk3A10 PRO 7 HB3 0.03 -0.03 0.11 -0.04 2.02 2.09 1mk3A10 PRO 7 HG2 0.03 0.04 0.05 -0.04 2.03 2.12 1mk3A10 PRO 7 HG3 0.03 0.04 0.03 -0.04 2.03 2.09 1mk3A10 PRO 7 HD2 0.03 0.11 0.19 -0.04 3.68 3.97 1mk3A10 PRO 7 HD3 0.02 0.29 -0.01 -0.04 3.65 3.91 1mk3A10 ASP 8 H 0.03 0.11 0.24 -0.55 8.40 8.24 1mk3A10 ASP 8 HA 0.04 0.27 0.77 -0.75 4.63 4.97 1mk3A10 ASP 8 HB2 0.03 0.05 0.01 -0.04 2.71 2.75 1mk3A10 ASP 8 HB3 0.04 -0.23 0.06 -0.04 2.70 2.53 1mk3A10 THR 9 H 0.06 0.29 0.15 -0.55 8.28 8.23 1mk3A10 THR 9 HA 0.07 0.07 0.36 -0.75 4.39 4.13 1mk3A10 THR 9 HB 0.07 0.02 0.06 -0.04 4.32 4.44 1mk3A10 THR 9 HG23 0.11 0.01 -0.02 -0.04 1.22 1.28 1mk3A10 ARG 10 H 0.05 0.08 -0.40 -0.55 8.46 7.64 1mk3A10 ARG 10 HA 0.03 0.08 0.35 -0.75 4.34 4.05 1mk3A10 ARG 10 HB2 0.03 -0.00 0.02 -0.04 1.90 1.91 1mk3A10 ARG 10 HB3 0.02 0.06 0.00 -0.04 1.80 1.84 1mk3A10 ARG 10 HG2 0.04 0.02 -0.00 -0.04 1.67 1.69 1mk3A10 ARG 10 HG3 0.04 -0.06 0.03 -0.04 1.67 1.64 1mk3A10 ARG 10 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 1mk3A10 ARG 10 HD3 0.03 0.05 -0.01 -0.04 3.22 3.25 1mk3A10 ALA 11 H 0.03 0.20 -0.14 -0.55 8.40 7.95 1mk3A10 ALA 11 HA 0.02 0.07 0.36 -0.75 4.34 4.04 1mk3A10 ALA 11 HB3 0.03 0.01 0.13 -0.04 1.41 1.54 1mk3A10 LEU 12 H 0.05 0.28 -0.15 -0.55 8.37 8.00 1mk3A10 LEU 12 HA 0.08 0.03 0.36 -0.75 4.35 4.07 1mk3A10 LEU 12 HB2 0.06 0.01 0.10 -0.04 1.64 1.76 1mk3A10 LEU 12 HB3 0.05 0.09 -0.03 -0.04 1.64 1.70 1mk3A10 LEU 12 HG 0.12 -0.00 0.04 -0.04 1.64 1.75 1mk3A10 LEU 12 HD13 0.11 -0.00 -0.00 -0.04 0.93 1.00 1mk3A10 LEU 12 HD23 0.04 -0.00 -0.16 -0.04 0.89 0.72 1mk3A10 VAL 13 H 0.04 0.38 -0.39 -0.55 8.24 7.72 1mk3A10 VAL 13 HA 0.01 0.04 0.46 -0.75 4.13 3.88 1mk3A10 VAL 13 HB 0.01 0.13 0.20 -0.04 2.12 2.42 1mk3A10 VAL 13 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.80 1mk3A10 VAL 13 HG23 0.03 0.06 -0.01 -0.04 0.95 0.98 1mk3A10 ALA 14 H 0.02 0.69 0.10 -0.55 8.40 8.66 1mk3A10 ALA 14 HA 0.00 0.01 0.44 -0.75 4.34 4.04 1mk3A10 ALA 14 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1mk3A10 ASP 15 H 0.05 0.48 -0.41 -0.55 8.40 7.98 1mk3A10 ASP 15 HA -0.00 0.05 0.47 -0.75 4.63 4.40 1mk3A10 ASP 15 HB2 0.08 0.13 0.14 -0.04 2.71 3.02 1mk3A10 ASP 15 HB3 0.13 -0.00 -0.02 -0.04 2.70 2.77 1mk3A10 PHE 16 H 0.22 0.51 -0.02 -0.55 8.34 8.50 1mk3A10 PHE 16 HA 0.11 0.05 0.42 -0.75 4.62 4.44 1mk3A10 PHE 16 HB2 0.05 0.04 0.15 -0.04 3.15 3.35 1mk3A10 PHE 16 HB3 -0.00 0.07 0.07 -0.04 3.06 3.15 1mk3A10 PHE 16 HD2 0.05 -0.00 -0.14 -0.04 7.28 7.15 1mk3A10 PHE 16 HE2 0.11 -0.03 -0.03 -0.04 7.38 7.39 1mk3A10 PHE 16 HZ 0.15 0.03 0.01 -0.04 7.32 7.46 1mk3A10 VAL 17 H 0.14 0.35 -0.37 -0.55 8.24 7.80 1mk3A10 VAL 17 HA 0.11 0.06 0.44 -0.75 4.13 3.98 1mk3A10 VAL 17 HB 0.01 0.02 0.14 -0.04 2.12 2.25 1mk3A10 VAL 17 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 1mk3A10 VAL 17 HG23 -0.01 -0.02 -0.01 -0.04 0.95 0.87 1mk3A10 GLY 18 H -0.00 0.57 -0.02 -0.55 8.43 8.43 1mk3A10 GLY 18 HA2 -0.04 0.01 0.39 -0.51 4.01 3.87 1mk3A10 GLY 18 HA3 -0.08 0.11 0.34 -0.51 4.01 3.87 1mk3A10 TYR 19 H 0.01 0.51 -0.22 -0.55 8.29 8.03 1mk3A10 TYR 19 HA -0.06 0.04 0.45 -0.75 4.56 4.24 1mk3A10 TYR 19 HB2 -0.15 0.27 0.17 -0.04 3.06 3.32 1mk3A10 TYR 19 HB3 -0.21 0.00 -0.05 -0.04 2.98 2.68 1mk3A10 TYR 19 HD2 -0.07 -0.01 0.02 -0.04 7.15 7.05 1mk3A10 TYR 19 HE2 -0.05 -0.00 -0.00 -0.04 6.85 6.76 1mk3A10 LYS 20 H -0.01 0.45 -0.27 -0.55 8.42 8.03 1mk3A10 LYS 20 HA -0.08 0.02 0.39 -0.75 4.32 3.89 1mk3A10 LYS 20 HB2 0.08 0.33 0.33 -0.04 1.87 2.57 1mk3A10 LYS 20 HB3 0.06 -0.05 -0.01 -0.04 1.79 1.74 1mk3A10 LYS 20 HG2 -0.20 -0.02 0.06 -0.04 1.46 1.26 1mk3A10 LYS 20 HG3 0.43 -0.08 0.01 -0.04 1.46 1.79 1mk3A10 LYS 20 HD2 0.05 0.02 0.01 -0.04 1.69 1.73 1mk3A10 LYS 20 HD3 0.03 -0.00 0.02 -0.04 1.68 1.69 1mk3A10 LYS 20 HE2 0.36 -0.03 -0.03 -0.04 2.99 3.25 1mk3A10 LYS 20 HE3 0.14 -0.01 -0.05 -0.04 2.99 3.03 1mk3A10 LEU 21 H 0.01 0.45 -0.25 -0.55 8.37 8.04 1mk3A10 LEU 21 HA 0.00 0.09 0.59 -0.75 4.35 4.28 1mk3A10 LEU 21 HB2 -0.00 -0.05 0.12 -0.04 1.64 1.66 1mk3A10 LEU 21 HB3 -0.01 0.09 0.14 -0.04 1.64 1.82 1mk3A10 LEU 21 HG -0.01 -0.06 0.07 -0.04 1.64 1.60 1mk3A10 LEU 21 HD13 -0.01 -0.00 -0.16 -0.04 0.93 0.72 1mk3A10 LEU 21 HD23 -0.00 -0.01 0.10 -0.04 0.89 0.94 1mk3A10 ARG 22 H 0.02 0.52 -0.07 -0.55 8.46 8.38 1mk3A10 ARG 22 HA 0.03 0.01 0.51 -0.75 4.34 4.14 1mk3A10 ARG 22 HB2 0.05 0.10 0.25 -0.04 1.90 2.26 1mk3A10 ARG 22 HB3 0.10 0.01 0.07 -0.04 1.80 1.94 1mk3A10 ARG 22 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 1mk3A10 ARG 22 HG3 -0.07 -0.04 0.00 -0.04 1.67 1.53 1mk3A10 ARG 22 HD2 0.08 0.03 0.10 -0.04 3.22 3.39 1mk3A10 ARG 22 HD3 0.01 -0.03 0.06 -0.04 3.22 3.22 1mk3A10 GLN 23 H 0.04 0.53 -0.33 -0.55 8.47 8.16 1mk3A10 GLN 23 HA 0.02 0.08 0.38 -0.75 4.36 4.08 1mk3A10 GLN 23 HB2 -0.04 -0.08 0.10 -0.04 2.15 2.10 1mk3A10 GLN 23 HB3 -0.03 0.00 0.08 -0.04 2.02 2.04 1mk3A10 GLN 23 HG2 -0.02 0.11 0.21 -0.04 2.40 2.67 1mk3A10 GLN 23 HG3 -0.02 0.05 -0.16 -0.04 2.39 2.21 1mk3A10 GLN 23 HE21 -0.14 0.03 -0.06 -0.04 6.97 6.77 1mk3A10 GLN 23 HE22 -0.16 -0.07 -0.05 -0.04 7.69 7.37 1mk3A10 LYS 24 H 0.02 0.28 -0.85 -0.55 8.42 7.32 1mk3A10 LYS 24 HA -0.00 0.13 0.67 -0.75 4.32 4.37 1mk3A10 LYS 24 HB2 0.00 0.25 0.14 -0.04 1.87 2.22 1mk3A10 LYS 24 HB3 -0.00 -0.06 0.08 -0.04 1.79 1.77 1mk3A10 LYS 24 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.42 1mk3A10 LYS 24 HG3 -0.01 0.10 -0.02 -0.04 1.46 1.49 1mk3A10 LYS 24 HD2 -0.01 0.00 0.05 -0.04 1.69 1.69 1mk3A10 LYS 24 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.60 1mk3A10 LYS 24 HE2 -0.01 0.07 -0.03 -0.04 2.99 2.97 1mk3A10 LYS 24 HE3 -0.04 -0.06 -0.02 -0.04 2.99 2.83 1mk3A10 GLY 25 H 0.04 0.20 -0.31 -0.55 8.43 7.82 1mk3A10 GLY 25 HA2 0.04 0.17 0.85 -0.51 4.01 4.57 1mk3A10 GLY 25 HA3 0.05 -0.01 0.27 -0.51 4.01 3.81 1mk3A10 TYR 26 H 0.14 0.43 0.19 -0.55 8.29 8.50 1mk3A10 TYR 26 HA -0.00 0.16 0.95 -0.75 4.56 4.92 1mk3A10 TYR 26 HB2 -0.00 -0.04 0.04 -0.04 3.06 3.02 1mk3A10 TYR 26 HB3 0.00 -0.01 0.20 -0.04 2.98 3.13 1mk3A10 TYR 26 HD2 -0.00 0.03 -0.00 -0.04 7.15 7.14 1mk3A10 TYR 26 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.76 1mk3A10 VAL 27 H -0.09 0.20 -0.04 -0.55 8.24 7.76 1mk3A10 VAL 27 HA -0.06 0.07 0.51 -0.75 4.13 3.90 1mk3A10 VAL 27 HB -0.09 -0.01 -0.03 -0.04 2.12 1.95 1mk3A10 VAL 27 HG13 -0.04 0.03 -0.04 -0.04 0.97 0.87 1mk3A10 VAL 27 HG23 -0.11 0.00 0.09 -0.04 0.95 0.90 1mk3A10 CYS 28 H -0.06 0.27 0.25 -0.55 8.50 8.41 1mk3A10 CYS 28 HA -0.14 0.16 0.93 -0.75 4.58 4.78 1mk3A10 CYS 28 HB2 -0.03 0.09 -0.07 -0.04 2.97 2.92 1mk3A10 CYS 28 HB3 0.03 -0.04 -0.03 -0.04 2.97 2.90 1mk3A10 GLY 29 H -0.08 0.24 0.14 -0.55 8.43 8.19 1mk3A10 GLY 29 HA2 -0.07 -0.00 0.34 -0.51 4.01 3.77 1mk3A10 GLY 29 HA3 -0.09 0.14 0.43 -0.51 4.01 3.98 1mk3A10 ALA 30 H -0.06 0.16 0.13 -0.55 8.40 8.08 1mk3A10 ALA 30 HA -0.04 0.21 0.90 -0.75 4.34 4.66 1mk3A10 ALA 30 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.31 1mk3A10 GLY 31 H -0.03 0.13 0.07 -0.55 8.43 8.05 1mk3A10 GLY 31 HA2 -0.04 0.20 0.67 -0.51 4.01 4.34 1mk3A10 GLY 31 HA3 -0.03 0.08 0.38 -0.51 4.01 3.93 1mk3A10 PRO 32 HA -0.02 0.13 0.40 -0.51 4.44 4.44 1mk3A10 PRO 32 HB2 -0.01 0.05 0.20 -0.04 2.28 2.48 1mk3A10 PRO 32 HB3 -0.02 0.04 0.13 -0.04 2.02 2.14 1mk3A10 PRO 32 HG2 -0.02 0.04 -0.01 -0.04 2.03 2.00 1mk3A10 PRO 32 HG3 -0.02 0.06 0.07 -0.04 2.03 2.11 1mk3A10 PRO 32 HD2 -0.02 0.02 0.18 -0.04 3.68 3.81 1mk3A10 PRO 32 HD3 -0.02 0.15 0.17 -0.04 3.65 3.90 1mk3A10 GLY 33 H -0.02 0.34 -1.25 -0.55 8.43 6.95 1mk3A10 GLY 33 HA2 -0.02 0.24 0.78 -0.51 4.01 4.50 1mk3A10 GLY 33 HA3 -0.02 -0.03 0.19 -0.51 4.01 3.65 1mk3A10 GLU 34 H -0.02 0.20 -0.18 -0.55 8.60 8.05 1mk3A10 GLU 34 HA -0.03 0.13 0.75 -0.75 4.29 4.38 1mk3A10 GLU 34 HB2 -0.03 0.09 0.16 -0.04 2.09 2.27 1mk3A10 GLU 34 HB3 -0.02 -0.03 0.08 -0.04 1.99 1.98 1mk3A10 GLU 34 HG2 -0.06 -0.02 0.00 -0.04 2.34 2.23 1mk3A10 GLU 34 HG3 -0.05 0.14 0.01 -0.04 2.34 2.39 1mk3A10 GLY 35 H -0.02 0.24 -0.05 -0.55 8.43 8.06 1mk3A10 GLY 35 HA2 -0.00 0.08 0.35 -0.51 4.01 3.94 1mk3A10 GLY 35 HA3 -0.00 -0.01 0.29 -0.51 4.01 3.78 1mk3A10 PRO 36 HA 0.06 -0.03 0.34 -0.51 4.44 4.31 1mk3A10 PRO 36 HB2 0.03 -0.01 -0.05 -0.04 2.28 2.21 1mk3A10 PRO 36 HB3 0.04 0.00 0.06 -0.04 2.02 2.08 1mk3A10 PRO 36 HG2 0.01 -0.00 0.07 -0.04 2.03 2.07 1mk3A10 PRO 36 HG3 0.02 0.07 0.12 -0.04 2.03 2.19 1mk3A10 PRO 36 HD2 0.01 0.01 0.19 -0.04 3.68 3.85 1mk3A10 PRO 36 HD3 0.00 0.43 0.38 -0.04 3.65 4.43 1mk3A10 ALA 37 H 0.18 0.09 0.15 -0.55 8.40 8.28 1mk3A10 ALA 37 HA 0.07 0.23 0.87 -0.75 4.34 4.75 1mk3A10 ALA 37 HB3 0.20 -0.02 0.09 -0.04 1.41 1.64 1mk3A10 ALA 38 H 0.05 0.21 0.13 -0.55 8.40 8.25 1mk3A10 ALA 38 HA 0.03 0.12 0.33 -0.75 4.34 4.07 1mk3A10 ALA 38 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1mk3A10 ASP 39 H 0.09 -0.03 -0.81 -0.55 8.40 7.09 1mk3A10 ASP 39 HA 0.03 0.29 0.93 -0.75 4.63 5.12 1mk3A10 ASP 39 HB2 0.09 0.00 0.06 -0.04 2.71 2.83 1mk3A10 ASP 39 HB3 0.08 -0.15 0.11 -0.04 2.70 2.70 1mk3A10 PRO 40 HA -0.30 0.09 0.38 -0.51 4.44 4.11 1mk3A10 PRO 40 HB2 -0.05 -0.01 0.02 -0.04 2.28 2.21 1mk3A10 PRO 40 HB3 -0.06 0.12 0.06 -0.04 2.02 2.10 1mk3A10 PRO 40 HG2 0.02 -0.03 -0.04 -0.04 2.03 1.93 1mk3A10 PRO 40 HG3 0.00 0.12 0.02 -0.04 2.03 2.13 1mk3A10 PRO 40 HD2 0.02 0.08 0.23 -0.04 3.68 3.97 1mk3A10 PRO 40 HD3 0.00 0.33 -0.03 -0.04 3.65 3.91 1mk3A10 LEU 41 H -0.05 0.09 -0.84 -0.55 8.37 7.03 1mk3A10 LEU 41 HA -0.03 0.04 0.31 -0.75 4.35 3.92 1mk3A10 LEU 41 HB2 0.04 0.02 0.04 -0.04 1.64 1.70 1mk3A10 LEU 41 HB3 0.01 0.03 -0.06 -0.04 1.64 1.57 1mk3A10 LEU 41 HG 0.09 -0.02 0.01 -0.04 1.64 1.68 1mk3A10 LEU 41 HD13 0.07 0.02 -0.01 -0.04 0.93 0.97 1mk3A10 LEU 41 HD23 0.12 0.00 -0.00 -0.04 0.89 0.97 1mk3A10 HIS 42 H -0.11 0.26 -0.14 -0.55 8.41 7.87 1mk3A10 HIS 42 HA 0.03 0.08 0.44 -0.75 4.63 4.42 1mk3A10 HIS 42 HB2 0.08 0.06 0.01 -0.04 3.26 3.37 1mk3A10 HIS 42 HB3 0.05 0.00 0.10 -0.04 3.20 3.31 1mk3A10 HIS 42 HD2 0.03 0.00 0.12 -0.04 6.97 7.08 1mk3A10 HIS 42 HE1 0.01 0.05 0.02 -0.04 7.75 7.79 1mk3A10 GLN 43 H -1.00 0.12 -0.15 -0.55 8.47 6.89 1mk3A10 GLN 43 HA 0.13 0.05 0.38 -0.75 4.36 4.16 1mk3A10 GLN 43 HB2 -0.34 -0.05 0.14 -0.04 2.15 1.86 1mk3A10 GLN 43 HB3 -0.05 0.07 -0.04 -0.04 2.02 1.96 1mk3A10 GLN 43 HG2 0.09 -0.00 0.08 -0.04 2.40 2.52 1mk3A10 GLN 43 HG3 0.18 -0.02 0.04 -0.04 2.39 2.55 1mk3A10 GLN 43 HE21 0.08 -0.00 0.01 -0.04 6.97 7.01 1mk3A10 GLN 43 HE22 0.02 0.04 0.01 -0.04 7.69 7.71 1mk3A10 ALA 44 H -0.09 0.46 -0.50 -0.55 8.40 7.72 1mk3A10 ALA 44 HA 0.18 0.07 0.39 -0.75 4.34 4.22 1mk3A10 ALA 44 HB3 0.16 0.05 0.06 -0.04 1.41 1.63 1mk3A10 MET 45 H -0.21 0.46 0.02 -0.55 8.47 8.20 1mk3A10 MET 45 HA -0.58 -0.00 0.36 -0.75 4.52 3.54 1mk3A10 MET 45 HB2 -0.12 0.11 0.19 -0.04 2.15 2.29 1mk3A10 MET 45 HB3 -0.15 -0.01 -0.00 -0.04 2.03 1.82 1mk3A10 MET 45 HG2 -0.78 -0.03 0.03 -0.04 2.63 1.82 1mk3A10 MET 45 HG3 -0.67 0.06 0.07 -0.04 2.56 1.98 1mk3A10 MET 45 HE3 -0.12 -0.01 -0.10 -0.04 2.10 1.83 1mk3A10 ARG 46 H 0.08 0.46 -0.33 -0.55 8.46 8.12 1mk3A10 ARG 46 HA 0.45 0.03 0.42 -0.75 4.34 4.48 1mk3A10 ARG 46 HB2 0.28 0.12 0.11 -0.04 1.90 2.38 1mk3A10 ARG 46 HB3 0.15 0.03 0.10 -0.04 1.80 2.04 1mk3A10 ARG 46 HG2 0.36 -0.03 0.02 -0.04 1.67 1.98 1mk3A10 ARG 46 HG3 0.25 -0.01 -0.01 -0.04 1.67 1.85 1mk3A10 ARG 46 HD2 0.07 0.02 -0.06 -0.04 3.22 3.21 1mk3A10 ARG 46 HD3 0.01 0.02 -0.04 -0.04 3.22 3.17 1mk3A10 ALA 47 H 0.10 0.56 0.04 -0.55 8.40 8.55 1mk3A10 ALA 47 HA 0.04 -0.01 0.35 -0.75 4.34 3.97 1mk3A10 ALA 47 HB3 0.19 0.07 0.12 -0.04 1.41 1.75 1mk3A10 ALA 48 H 0.06 0.47 -0.43 -0.55 8.40 7.95 1mk3A10 ALA 48 HA 0.24 -0.01 0.37 -0.75 4.34 4.18 1mk3A10 ALA 48 HB3 -0.50 0.03 0.02 -0.04 1.41 0.92 1mk3A10 GLY 49 H -0.51 0.52 -0.06 -0.55 8.43 7.82 1mk3A10 GLY 49 HA2 0.32 -0.05 0.40 -0.51 4.01 4.17 1mk3A10 GLY 49 HA3 0.10 0.08 0.37 -0.51 4.01 4.05 1mk3A10 ASP 50 H -0.08 0.48 -0.12 -0.55 8.40 8.14 1mk3A10 ASP 50 HA -0.24 0.01 0.39 -0.75 4.63 4.03 1mk3A10 ASP 50 HB2 -0.04 0.07 0.08 -0.04 2.71 2.78 1mk3A10 ASP 50 HB3 -0.07 0.02 -0.05 -0.04 2.70 2.56 1mk3A10 GLU 51 H -0.07 0.44 -0.42 -0.55 8.60 8.00 1mk3A10 GLU 51 HA -0.00 0.01 0.43 -0.75 4.29 3.98 1mk3A10 GLU 51 HB2 0.15 0.20 0.30 -0.04 2.09 2.70 1mk3A10 GLU 51 HB3 0.19 -0.10 0.09 -0.04 1.99 2.12 1mk3A10 GLU 51 HG2 0.33 -0.01 -0.01 -0.04 2.34 2.61 1mk3A10 GLU 51 HG3 0.11 -0.09 0.03 -0.04 2.34 2.35 1mk3A10 PHE 52 H 0.08 0.55 0.07 -0.55 8.34 8.49 1mk3A10 PHE 52 HA 0.25 -0.03 0.41 -0.75 4.62 4.50 1mk3A10 PHE 52 HB2 0.15 -0.08 0.03 -0.04 3.15 3.22 1mk3A10 PHE 52 HB3 0.13 0.04 0.13 -0.04 3.06 3.31 1mk3A10 PHE 52 HD2 0.07 -0.04 -0.24 -0.04 7.28 7.03 1mk3A10 PHE 52 HE2 0.19 -0.08 0.03 -0.04 7.38 7.48 1mk3A10 PHE 52 HZ 0.12 -0.04 0.03 -0.04 7.32 7.39 1mk3A10 GLU 53 H -0.98 0.44 -0.30 -0.55 8.60 7.22 1mk3A10 GLU 53 HA 0.08 -0.04 0.37 -0.75 4.29 3.94 1mk3A10 GLU 53 HB2 -0.76 0.05 0.10 -0.04 2.09 1.44 1mk3A10 GLU 53 HB3 -0.28 0.13 0.10 -0.04 1.99 1.89 1mk3A10 GLU 53 HG2 -0.09 -0.00 -0.04 -0.04 2.34 2.17 1mk3A10 GLU 53 HG3 -0.02 0.01 0.01 -0.04 2.34 2.31 1mk3A10 THR 54 H -0.07 0.47 -0.22 -0.55 8.28 7.91 1mk3A10 THR 54 HA 0.02 0.12 0.63 -0.75 4.39 4.41 1mk3A10 THR 54 HB -0.03 -0.01 0.10 -0.04 4.32 4.33 1mk3A10 THR 54 HG23 -0.02 0.07 0.10 -0.04 1.22 1.33 1mk3A10 ARG 55 H 0.12 0.40 -0.17 -0.55 8.46 8.25 1mk3A10 ARG 55 HA -0.01 -0.15 0.22 -0.75 4.34 3.65 1mk3A10 ARG 55 HB2 0.29 0.10 0.27 -0.04 1.90 2.52 1mk3A10 ARG 55 HB3 -0.20 -0.12 -0.00 -0.04 1.80 1.45 1mk3A10 ARG 55 HG2 -0.07 -0.22 0.02 -0.04 1.67 1.36 1mk3A10 ARG 55 HG3 0.03 -0.02 0.02 -0.04 1.67 1.66 1mk3A10 ARG 55 HD2 0.24 0.04 -0.48 -0.04 3.22 2.98 1mk3A10 ARG 55 HD3 0.21 -0.08 -0.18 -0.04 3.22 3.13 1mk3A10 PHE 56 H 0.58 0.32 -0.21 -0.55 8.34 8.48 1mk3A10 PHE 56 HA 0.06 0.12 0.64 -0.75 4.62 4.69 1mk3A10 PHE 56 HB2 0.11 0.04 0.06 -0.04 3.15 3.32 1mk3A10 PHE 56 HB3 0.08 -0.13 0.14 -0.04 3.06 3.10 1mk3A10 PHE 56 HD2 0.11 0.20 0.04 -0.04 7.28 7.59 1mk3A10 PHE 56 HE2 0.08 0.00 -0.04 -0.04 7.38 7.38 1mk3A10 PHE 56 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 1mk3A10 ARG 57 H 0.29 -0.11 0.02 -0.55 8.46 8.12 1mk3A10 ARG 57 HA 0.11 0.34 0.81 -0.75 4.34 4.84 1mk3A10 ARG 57 HB2 0.10 -0.26 0.16 -0.04 1.90 1.86 1mk3A10 ARG 57 HB3 0.07 0.06 0.07 -0.04 1.80 1.97 1mk3A10 ARG 57 HG2 0.09 0.30 -0.75 -0.04 1.67 1.27 1mk3A10 ARG 57 HG3 0.09 -0.06 -0.13 -0.04 1.67 1.53 1mk3A10 ARG 57 HD2 0.05 -0.05 -0.01 -0.04 3.22 3.17 1mk3A10 ARG 57 HD3 0.05 0.07 -0.01 -0.04 3.22 3.29 1mk3A10 ARG 58 H 0.12 0.17 0.07 -0.55 8.46 8.26 1mk3A10 ARG 58 HA 0.11 0.24 0.92 -0.75 4.34 4.86 1mk3A10 ARG 58 HB2 0.09 -0.06 0.21 -0.04 1.90 2.10 1mk3A10 ARG 58 HB3 0.07 0.14 -0.01 -0.04 1.80 1.95 1mk3A10 ARG 58 HG2 0.08 -0.03 0.07 -0.04 1.67 1.75 1mk3A10 ARG 58 HG3 0.06 0.03 0.08 -0.04 1.67 1.80 1mk3A10 ARG 58 HD2 0.06 0.02 -0.12 -0.04 3.22 3.14 1mk3A10 ARG 58 HD3 0.06 0.01 0.01 -0.04 3.22 3.27 1mk3A10 THR 59 H 0.11 0.21 -0.09 -0.55 8.28 7.96 1mk3A10 THR 59 HA 0.06 0.13 0.56 -0.75 4.39 4.40 1mk3A10 THR 59 HB -0.13 0.09 -0.06 -0.04 4.32 4.18 1mk3A10 THR 59 HG23 0.04 0.02 0.03 -0.04 1.22 1.27 1mk3A10 PHE 60 H 0.19 0.09 -0.13 -0.55 8.34 7.93 1mk3A10 PHE 60 HA -0.01 0.10 0.28 -0.75 4.62 4.24 1mk3A10 PHE 60 HB2 0.02 0.06 0.08 -0.04 3.15 3.28 1mk3A10 PHE 60 HB3 0.02 -0.10 0.09 -0.04 3.06 3.03 1mk3A10 PHE 60 HD2 0.00 -0.04 -0.06 -0.04 7.28 7.15 1mk3A10 PHE 60 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.28 1mk3A10 PHE 60 HZ -0.02 0.03 -0.06 -0.04 7.32 7.23 1mk3A10 SER 61 H 0.29 0.11 -0.14 -0.55 8.46 8.16 1mk3A10 SER 61 HA -0.10 0.09 0.40 -0.75 4.49 4.13 1mk3A10 SER 61 HB2 0.05 0.07 -0.04 -0.04 3.95 3.98 1mk3A10 SER 61 HB3 0.14 0.06 0.07 -0.04 3.93 4.15 1mk3A10 ASP 62 H 0.05 0.19 -0.10 -0.55 8.40 7.99 1mk3A10 ASP 62 HA 0.02 0.04 0.36 -0.75 4.63 4.29 1mk3A10 ASP 62 HB2 0.05 0.14 0.24 -0.04 2.71 3.10 1mk3A10 ASP 62 HB3 0.03 0.03 0.02 -0.04 2.70 2.74 1mk3A10 LEU 63 H -0.01 0.55 -0.06 -0.55 8.37 8.31 1mk3A10 LEU 63 HA -0.01 0.01 0.46 -0.75 4.35 4.05 1mk3A10 LEU 63 HB2 -0.01 -0.09 0.12 -0.04 1.64 1.62 1mk3A10 LEU 63 HB3 -0.05 0.10 -0.01 -0.04 1.64 1.64 1mk3A10 LEU 63 HG -0.02 -0.02 0.04 -0.04 1.64 1.60 1mk3A10 LEU 63 HD13 0.03 -0.00 0.02 -0.04 0.93 0.94 1mk3A10 LEU 63 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1mk3A10 ALA 64 H -0.13 0.30 -0.42 -0.55 8.40 7.60 1mk3A10 ALA 64 HA -0.18 -0.03 0.38 -0.75 4.34 3.75 1mk3A10 ALA 64 HB3 -0.36 -0.01 0.21 -0.04 1.41 1.21 1mk3A10 ALA 65 H -0.08 0.57 0.05 -0.55 8.40 8.39 1mk3A10 ALA 65 HA 0.07 0.01 0.40 -0.75 4.34 4.06 1mk3A10 ALA 65 HB3 0.01 0.01 0.06 -0.04 1.41 1.46 1mk3A10 GLN 66 H -0.00 0.37 -0.31 -0.55 8.47 7.98 1mk3A10 GLN 66 HA 0.01 -0.01 0.38 -0.75 4.36 3.98 1mk3A10 GLN 66 HB2 0.01 -0.04 0.11 -0.04 2.15 2.18 1mk3A10 GLN 66 HB3 -0.00 0.05 0.27 -0.04 2.02 2.29 1mk3A10 GLN 66 HG2 0.00 -0.03 0.04 -0.04 2.40 2.37 1mk3A10 GLN 66 HG3 0.00 0.06 -0.39 -0.04 2.39 2.03 1mk3A10 GLN 66 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1mk3A10 GLN 66 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1mk3A10 LEU 67 H -0.00 0.55 0.02 -0.55 8.37 8.38 1mk3A10 LEU 67 HA -0.01 0.04 0.51 -0.75 4.35 4.13 1mk3A10 LEU 67 HB2 -0.03 0.10 0.08 -0.04 1.64 1.74 1mk3A10 LEU 67 HB3 -0.05 -0.01 0.05 -0.04 1.64 1.59 1mk3A10 LEU 67 HG -0.02 -0.06 -0.00 -0.04 1.64 1.52 1mk3A10 LEU 67 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.84 1mk3A10 LEU 67 HD23 -0.04 -0.00 -0.00 -0.04 0.89 0.80 1mk3A10 HIS 68 H 0.09 0.28 -0.44 -0.55 8.41 7.79 1mk3A10 HIS 68 HA -0.03 -0.05 0.30 -0.75 4.63 4.10 1mk3A10 HIS 68 HB2 -0.04 0.30 0.10 -0.04 3.26 3.58 1mk3A10 HIS 68 HB3 -0.02 -0.05 0.13 -0.04 3.20 3.22 1mk3A10 HIS 68 HD2 -0.01 0.01 -0.03 -0.04 6.97 6.89 1mk3A10 HIS 68 HE1 0.00 -0.04 -0.06 -0.04 7.75 7.61 1mk3A10 VAL 69 H 0.06 0.41 -0.09 -0.55 8.24 8.07 1mk3A10 VAL 69 HA -0.08 -0.08 0.30 -0.75 4.13 3.52 1mk3A10 VAL 69 HB -0.01 0.15 0.11 -0.04 2.12 2.33 1mk3A10 VAL 69 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.73 1mk3A10 VAL 69 HG23 0.00 -0.01 0.07 -0.04 0.95 0.98 1mk3A10 THR 70 H -0.03 0.11 -0.28 -0.55 8.28 7.53 1mk3A10 THR 70 HA -0.04 -0.04 0.38 -0.75 4.39 3.94 1mk3A10 THR 70 HB -0.04 -0.01 0.04 -0.04 4.32 4.27 1mk3A10 THR 70 HG23 -0.03 -0.03 -0.00 -0.04 1.22 1.12 1mk3A10 PRO 71 HA -0.07 0.05 0.41 -0.51 4.44 4.33 1mk3A10 PRO 71 HB2 -0.03 -0.07 0.23 -0.04 2.28 2.37 1mk3A10 PRO 71 HB3 -0.04 -0.03 0.13 -0.04 2.02 2.04 1mk3A10 PRO 71 HG2 -0.03 -0.07 0.13 -0.04 2.03 2.02 1mk3A10 PRO 71 HG3 -0.05 0.06 0.17 -0.04 2.03 2.17 1mk3A10 PRO 71 HD2 -0.04 -0.04 0.21 -0.04 3.68 3.77 1mk3A10 PRO 71 HD3 -0.05 0.31 0.34 -0.04 3.65 4.20 1mk3A10 GLY 72 H -0.04 0.25 0.37 -0.55 8.43 8.46 1mk3A10 GLY 72 HA2 -0.03 0.07 0.72 -0.51 4.01 4.26 1mk3A10 GLY 72 HA3 -0.03 0.06 0.36 -0.51 4.01 3.88 1mk3A10 SER 73 H -0.02 0.08 0.15 -0.55 8.46 8.13 1mk3A10 SER 73 HA 0.01 0.13 0.53 -0.75 4.49 4.41 1mk3A10 SER 73 HB2 0.02 0.07 0.08 -0.04 3.95 4.08 1mk3A10 SER 73 HB3 0.01 -0.00 0.08 -0.04 3.93 3.98 1mk3A10 ALA 74 H 0.03 0.08 0.11 -0.55 8.40 8.07 1mk3A10 ALA 74 HA 0.05 0.25 0.36 -0.75 4.34 4.25 1mk3A10 ALA 74 HB3 0.01 0.02 0.17 -0.04 1.41 1.57 1mk3A10 GLN 75 H 0.02 0.19 0.13 -0.55 8.47 8.26 1mk3A10 GLN 75 HA 0.13 0.11 0.37 -0.75 4.36 4.23 1mk3A10 GLN 75 HB2 -0.07 -0.09 0.12 -0.04 2.15 2.08 1mk3A10 GLN 75 HB3 0.04 0.04 0.01 -0.04 2.02 2.07 1mk3A10 GLN 75 HG2 -0.05 0.08 0.03 -0.04 2.40 2.42 1mk3A10 GLN 75 HG3 0.00 0.06 0.12 -0.04 2.39 2.53 1mk3A10 GLN 75 HE21 -0.01 0.05 0.08 -0.04 6.97 7.05 1mk3A10 GLN 75 HE22 0.01 0.06 0.09 -0.04 7.69 7.80 1mk3A10 GLN 76 H -0.06 0.10 -0.20 -0.55 8.47 7.76 1mk3A10 GLN 76 HA 0.04 0.03 0.29 -0.75 4.36 3.97 1mk3A10 GLN 76 HB2 0.16 0.05 -0.14 -0.04 2.15 2.18 1mk3A10 GLN 76 HB3 0.52 0.06 0.03 -0.04 2.02 2.58 1mk3A10 GLN 76 HG2 -0.51 0.08 -0.01 -0.04 2.40 1.91 1mk3A10 GLN 76 HG3 -0.35 -0.08 0.04 -0.04 2.39 1.96 1mk3A10 GLN 76 HE21 0.04 0.03 0.00 -0.04 6.97 7.00 1mk3A10 GLN 76 HE22 0.07 0.05 -0.01 -0.04 7.69 7.76 1mk3A10 ARG 77 H 0.05 0.54 -0.84 -0.55 8.46 7.65 1mk3A10 ARG 77 HA -0.01 0.01 0.42 -0.75 4.34 4.01 1mk3A10 ARG 77 HB2 0.01 -0.31 -0.04 -0.04 1.90 1.52 1mk3A10 ARG 77 HB3 0.02 0.31 0.00 -0.04 1.80 2.10 1mk3A10 ARG 77 HG2 -0.07 0.12 -0.02 -0.04 1.67 1.65 1mk3A10 ARG 77 HG3 -0.12 -0.04 -0.18 -0.04 1.67 1.29 1mk3A10 ARG 77 HD2 -0.02 -0.07 0.11 -0.04 3.22 3.19 1mk3A10 ARG 77 HD3 -0.05 0.02 0.12 -0.04 3.22 3.27 1mk3A10 PHE 78 H 0.10 0.39 0.02 -0.55 8.34 8.30 1mk3A10 PHE 78 HA -0.22 0.06 0.34 -0.75 4.62 4.06 1mk3A10 PHE 78 HB2 -0.09 0.06 0.18 -0.04 3.15 3.27 1mk3A10 PHE 78 HB3 -0.96 -0.06 -0.02 -0.04 3.06 1.97 1mk3A10 PHE 78 HD2 -0.14 -0.00 -0.05 -0.04 7.28 7.04 1mk3A10 PHE 78 HE2 0.04 0.01 -0.07 -0.04 7.38 7.33 1mk3A10 PHE 78 HZ 0.00 0.01 -0.07 -0.04 7.32 7.22 1mk3A10 THR 79 H -0.32 0.37 -0.21 -0.55 8.28 7.57 1mk3A10 THR 79 HA -0.80 0.01 0.39 -0.75 4.39 3.23 1mk3A10 THR 79 HB 0.06 0.06 -0.03 -0.04 4.32 4.37 1mk3A10 THR 79 HG23 0.25 0.00 -0.01 -0.04 1.22 1.42 1mk3A10 GLN 80 H -0.05 0.46 -0.10 -0.55 8.47 8.22 1mk3A10 GLN 80 HA -0.08 -0.05 0.30 -0.75 4.36 3.78 1mk3A10 GLN 80 HB2 0.02 0.06 0.16 -0.04 2.15 2.36 1mk3A10 GLN 80 HB3 -0.07 0.14 0.11 -0.04 2.02 2.16 1mk3A10 GLN 80 HG2 -0.06 0.03 -0.06 -0.04 2.40 2.26 1mk3A10 GLN 80 HG3 -0.07 -0.04 0.04 -0.04 2.39 2.29 1mk3A10 GLN 80 HE21 0.02 0.02 -0.03 -0.04 6.97 6.95 1mk3A10 GLN 80 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.61 1mk3A10 VAL 81 H -0.23 0.41 -0.58 -0.55 8.24 7.30 1mk3A10 VAL 81 HA -0.30 0.05 0.43 -0.75 4.13 3.56 1mk3A10 VAL 81 HB -0.42 0.10 0.18 -0.04 2.12 1.95 1mk3A10 VAL 81 HG13 -0.66 -0.02 -0.09 -0.04 0.97 0.16 1mk3A10 VAL 81 HG23 -0.28 0.13 0.03 -0.04 0.95 0.78 1mk3A10 SER 82 H -0.28 0.46 0.10 -0.55 8.46 8.19 1mk3A10 SER 82 HA -0.40 -0.01 0.40 -0.75 4.49 3.73 1mk3A10 SER 82 HB2 0.69 -0.04 0.02 -0.04 3.95 4.58 1mk3A10 SER 82 HB3 0.78 -0.06 0.13 -0.04 3.93 4.74 1mk3A10 ASP 83 H 0.00 0.57 -0.10 -0.55 8.40 8.32 1mk3A10 ASP 83 HA 0.05 -0.05 0.30 -0.75 4.63 4.17 1mk3A10 ASP 83 HB2 -0.19 0.10 -0.04 -0.04 2.71 2.53 1mk3A10 ASP 83 HB3 -0.44 0.01 -0.09 -0.04 2.70 2.13 1mk3A10 GLU 84 H -0.16 0.31 -0.65 -0.55 8.60 7.55 1mk3A10 GLU 84 HA -0.07 -0.04 0.39 -0.75 4.29 3.82 1mk3A10 GLU 84 HB2 -0.17 0.23 0.29 -0.04 2.09 2.39 1mk3A10 GLU 84 HB3 -0.26 0.09 0.21 -0.04 1.99 1.99 1mk3A10 GLU 84 HG2 -0.14 0.00 -0.05 -0.04 2.34 2.11 1mk3A10 GLU 84 HG3 -0.08 -0.06 0.08 -0.04 2.34 2.24 1mk3A10 LEU 85 H -0.24 0.43 -0.04 -0.55 8.37 7.98 1mk3A10 LEU 85 HA -0.10 0.13 0.54 -0.75 4.35 4.16 1mk3A10 LEU 85 HB2 -0.42 0.04 0.06 -0.04 1.64 1.28 1mk3A10 LEU 85 HB3 -0.16 -0.02 0.13 -0.04 1.64 1.55 1mk3A10 LEU 85 HG 0.01 -0.01 -0.18 -0.04 1.64 1.42 1mk3A10 LEU 85 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.75 1mk3A10 LEU 85 HD23 0.26 -0.04 -0.11 -0.04 0.89 0.96 1mk3A10 PHE 86 H 0.18 0.57 0.04 -0.55 8.34 8.58 1mk3A10 PHE 86 HA 0.05 0.02 0.35 -0.75 4.62 4.29 1mk3A10 PHE 86 HB2 0.14 -0.03 0.08 -0.04 3.15 3.29 1mk3A10 PHE 86 HB3 0.07 0.03 -0.01 -0.04 3.06 3.11 1mk3A10 PHE 86 HD2 0.14 -0.05 -0.06 -0.04 7.28 7.27 1mk3A10 PHE 86 HE2 0.22 0.01 -0.02 -0.04 7.38 7.54 1mk3A10 PHE 86 HZ 0.13 -0.02 -0.09 -0.04 7.32 7.30 1mk3A10 GLN 87 H 0.11 0.24 -1.18 -0.55 8.47 7.09 1mk3A10 GLN 87 HA 0.25 -0.12 0.29 -0.75 4.36 4.03 1mk3A10 GLN 87 HB2 0.05 0.44 0.16 -0.04 2.15 2.76 1mk3A10 GLN 87 HB3 0.04 -0.04 0.21 -0.04 2.02 2.20 1mk3A10 GLN 87 HG2 0.18 -0.10 0.03 -0.04 2.40 2.46 1mk3A10 GLN 87 HG3 0.07 -0.01 0.06 -0.04 2.39 2.47 1mk3A10 GLN 87 HE21 0.08 -0.03 -0.00 -0.04 6.97 6.97 1mk3A10 GLN 87 HE22 0.05 -0.03 -0.01 -0.04 7.69 7.66 1mk3A10 GLY 88 H 0.31 0.13 0.44 -0.55 8.43 8.76 1mk3A10 GLY 88 HA2 0.44 -0.09 0.37 -0.51 4.01 4.22 1mk3A10 GLY 88 HA3 0.06 0.13 0.74 -0.51 4.01 4.43 1mk3A10 GLY 89 H -0.55 0.91 0.11 -0.55 8.43 8.36 1mk3A10 GLY 89 HA2 -0.50 0.21 0.90 -0.51 4.01 4.11 1mk3A10 GLY 89 HA3 -0.44 0.01 0.29 -0.51 4.01 3.36 1mk3A10 PRO 90 HA -0.13 0.07 0.38 -0.51 4.44 4.25 1mk3A10 PRO 90 HB2 -0.07 0.03 0.24 -0.04 2.28 2.44 1mk3A10 PRO 90 HB3 0.02 -0.05 0.13 -0.04 2.02 2.08 1mk3A10 PRO 90 HG2 -0.41 0.03 0.00 -0.04 2.03 1.60 1mk3A10 PRO 90 HG3 -0.83 0.02 0.05 -0.04 2.03 1.23 1mk3A10 PRO 90 HD2 -0.65 0.20 0.05 -0.04 3.68 3.24 1mk3A10 PRO 90 HD3 -1.28 0.08 -0.20 -0.04 3.65 2.22 1mk3A10 ASN 91 H -0.35 0.65 -0.53 -0.55 8.53 7.76 1mk3A10 ASN 91 HA -0.50 0.20 0.66 -0.75 4.76 4.36 1mk3A10 ASN 91 HB2 -0.26 -0.08 0.01 -0.04 2.88 2.51 1mk3A10 ASN 91 HB3 -0.74 -0.05 0.11 -0.04 2.79 2.07 1mk3A10 ASN 91 HD21 -0.48 -0.01 -0.07 -0.04 7.03 6.43 1mk3A10 ASN 91 HD22 -0.32 0.09 -0.09 -0.04 7.74 7.38 1mk3A10 TRP 92 H -1.32 0.23 0.16 -0.55 7.97 6.49 1mk3A10 TRP 92 HA 0.08 0.14 0.48 -0.75 4.62 4.57 1mk3A10 TRP 92 HB2 0.14 0.03 -0.05 -0.04 3.23 3.30 1mk3A10 TRP 92 HB3 0.16 0.04 0.09 -0.04 3.23 3.48 1mk3A10 TRP 92 HD1 0.09 0.04 -0.02 -0.04 7.22 7.28 1mk3A10 TRP 92 HE1 0.04 0.07 0.03 -0.04 10.20 10.30 1mk3A10 TRP 92 HE3 0.10 -0.04 -0.04 -0.04 7.59 7.56 1mk3A10 TRP 92 HZ2 0.03 0.04 0.02 -0.04 7.44 7.49 1mk3A10 TRP 92 HZ3 0.06 0.00 -0.03 -0.04 7.13 7.12 1mk3A10 TRP 92 HH2 0.03 0.03 -0.00 -0.04 7.19 7.21 1mk3A10 GLY 93 H -0.07 0.11 -0.16 -0.55 8.43 7.77 1mk3A10 GLY 93 HA2 0.22 0.09 0.38 -0.51 4.01 4.18 1mk3A10 GLY 93 HA3 0.11 0.14 0.25 -0.51 4.01 4.00 1mk3A10 ARG 94 H 0.20 0.24 -0.36 -0.55 8.46 7.98 1mk3A10 ARG 94 HA 0.39 0.06 0.48 -0.75 4.34 4.51 1mk3A10 ARG 94 HB2 0.59 0.16 0.01 -0.04 1.90 2.62 1mk3A10 ARG 94 HB3 0.50 -0.02 0.09 -0.04 1.80 2.32 1mk3A10 ARG 94 HG2 0.54 0.05 0.04 -0.04 1.67 2.26 1mk3A10 ARG 94 HG3 0.47 -0.01 -0.04 -0.04 1.67 2.05 1mk3A10 ARG 94 HD2 0.14 -0.27 -0.04 -0.04 3.22 3.01 1mk3A10 ARG 94 HD3 0.18 0.19 0.10 -0.04 3.22 3.64 1mk3A10 LEU 95 H 0.20 0.29 -0.65 -0.55 8.37 7.66 1mk3A10 LEU 95 HA 0.06 0.07 0.46 -0.75 4.35 4.19 1mk3A10 LEU 95 HB2 0.15 0.19 0.26 -0.04 1.64 2.20 1mk3A10 LEU 95 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.56 1mk3A10 LEU 95 HG -0.64 -0.05 -0.03 -0.04 1.64 0.88 1mk3A10 LEU 95 HD13 -0.19 0.01 -0.13 -0.04 0.93 0.58 1mk3A10 LEU 95 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 1mk3A10 VAL 96 H 0.19 0.45 0.03 -0.55 8.24 8.36 1mk3A10 VAL 96 HA 0.17 0.06 0.38 -0.75 4.13 3.98 1mk3A10 VAL 96 HB 0.20 0.06 0.08 -0.04 2.12 2.41 1mk3A10 VAL 96 HG13 0.31 0.02 -0.03 -0.04 0.97 1.23 1mk3A10 VAL 96 HG23 0.25 0.01 0.01 -0.04 0.95 1.18 1mk3A10 ALA 97 H 0.08 0.35 -0.29 -0.55 8.40 7.99 1mk3A10 ALA 97 HA -0.28 0.07 0.43 -0.75 4.34 3.81 1mk3A10 ALA 97 HB3 -0.71 0.09 0.09 -0.04 1.41 0.84 1mk3A10 PHE 98 H 0.32 0.36 -0.01 -0.55 8.34 8.45 1mk3A10 PHE 98 HA 0.44 -0.03 0.33 -0.75 4.62 4.61 1mk3A10 PHE 98 HB2 0.28 -0.01 0.17 -0.04 3.15 3.55 1mk3A10 PHE 98 HB3 0.19 0.16 0.15 -0.04 3.06 3.51 1mk3A10 PHE 98 HD2 0.18 0.02 -0.29 -0.04 7.28 7.15 1mk3A10 PHE 98 HE2 0.09 -0.02 -0.04 -0.04 7.38 7.38 1mk3A10 PHE 98 HZ 0.22 -0.03 -0.02 -0.04 7.32 7.46 1mk3A10 PHE 99 H 0.44 0.34 -0.82 -0.55 8.34 7.75 1mk3A10 PHE 99 HA 0.20 -0.04 0.40 -0.75 4.62 4.43 1mk3A10 PHE 99 HB2 0.22 0.12 0.09 -0.04 3.15 3.54 1mk3A10 PHE 99 HB3 0.11 0.11 0.11 -0.04 3.06 3.35 1mk3A10 PHE 99 HD2 -0.03 0.01 -0.16 -0.04 7.28 7.06 1mk3A10 PHE 99 HE2 -0.25 -0.09 0.02 -0.04 7.38 7.02 1mk3A10 PHE 99 HZ -0.98 -0.04 -0.07 -0.04 7.32 6.19 1mk3A10 VAL 100 H 0.10 0.54 0.04 -0.55 8.24 8.36 1mk3A10 VAL 100 HA -0.29 -0.03 0.36 -0.75 4.13 3.42 1mk3A10 VAL 100 HB -1.64 0.06 0.18 -0.04 2.12 0.68 1mk3A10 VAL 100 HG13 -0.29 0.18 0.03 -0.04 0.97 0.84 1mk3A10 VAL 100 HG23 -0.93 -0.03 0.00 -0.04 0.95 -0.05 1mk3A10 PHE 101 H -0.02 0.40 -0.70 -0.55 8.34 7.47 1mk3A10 PHE 101 HA -0.49 0.01 0.40 -0.75 4.62 3.78 1mk3A10 PHE 101 HB2 0.20 -0.01 -0.02 -0.04 3.15 3.29 1mk3A10 PHE 101 HB3 -0.12 0.16 0.04 -0.04 3.06 3.10 1mk3A10 PHE 101 HD2 -0.89 0.10 -0.01 -0.04 7.28 6.44 1mk3A10 PHE 101 HE2 -0.66 -0.03 -0.05 -0.04 7.38 6.60 1mk3A10 PHE 101 HZ -0.16 -0.03 -0.08 -0.04 7.32 7.01 1mk3A10 GLY 102 H -1.11 0.53 0.09 -0.55 8.43 7.39 1mk3A10 GLY 102 HA2 -1.49 -0.05 0.30 -0.51 4.01 2.25 1mk3A10 GLY 102 HA3 -0.83 0.05 0.32 -0.51 4.01 3.05 1mk3A10 ALA 103 H -0.57 0.53 -0.28 -0.55 8.40 7.53 1mk3A10 ALA 103 HA -0.24 -0.02 0.39 -0.75 4.34 3.72 1mk3A10 ALA 103 HB3 -0.19 0.04 0.01 -0.04 1.41 1.23 1mk3A10 ALA 104 H -0.22 0.59 0.01 -0.55 8.40 8.23 1mk3A10 ALA 104 HA -0.05 -0.00 0.41 -0.75 4.34 3.95 1mk3A10 ALA 104 HB3 -0.07 0.04 0.16 -0.04 1.41 1.49 1mk3A10 LEU 105 H -0.36 0.83 -0.00 -0.55 8.37 8.30 1mk3A10 LEU 105 HA -0.13 0.01 0.40 -0.75 4.35 3.87 1mk3A10 LEU 105 HB2 -0.33 0.20 -0.01 -0.04 1.64 1.46 1mk3A10 LEU 105 HB3 -0.13 -0.08 -0.02 -0.04 1.64 1.36 1mk3A10 LEU 105 HG 0.01 -0.05 0.02 -0.04 1.64 1.59 1mk3A10 LEU 105 HD13 0.00 -0.04 0.06 -0.04 0.93 0.92 1mk3A10 LEU 105 HD23 -0.66 0.01 -0.05 -0.04 0.89 0.15 1mk3A10 CYS 106 H -0.22 0.29 -0.88 -0.55 8.50 7.14 1mk3A10 CYS 106 HA -0.13 -0.04 0.56 -0.75 4.58 4.22 1mk3A10 CYS 106 HB2 -0.20 0.22 0.44 -0.04 2.97 3.39 1mk3A10 CYS 106 HB3 -0.09 -0.09 0.08 -0.04 2.97 2.83 1mk3A10 ALA 107 H -0.07 0.68 0.19 -0.55 8.40 8.66 1mk3A10 ALA 107 HA -0.03 -0.04 0.38 -0.75 4.34 3.90 1mk3A10 ALA 107 HB3 -0.01 0.05 0.07 -0.04 1.41 1.47 1mk3A10 GLU 108 H -0.05 0.37 -0.54 -0.55 8.60 7.84 1mk3A10 GLU 108 HA -0.00 0.06 0.40 -0.75 4.29 3.99 1mk3A10 GLU 108 HB2 -0.04 0.03 0.11 -0.04 2.09 2.15 1mk3A10 GLU 108 HB3 -0.00 -0.03 -0.05 -0.04 1.99 1.87 1mk3A10 GLU 108 HG2 0.04 -0.03 -0.01 -0.04 2.34 2.30 1mk3A10 GLU 108 HG3 0.02 0.21 0.01 -0.04 2.34 2.54 1mk3A10 SER 109 H -0.05 0.45 -0.08 -0.55 8.46 8.24 1mk3A10 SER 109 HA -0.02 0.03 0.41 -0.75 4.49 4.16 1mk3A10 SER 109 HB2 -0.06 0.02 0.11 -0.04 3.95 3.98 1mk3A10 SER 109 HB3 -0.05 -0.03 0.13 -0.04 3.93 3.94 1mk3A10 VAL 110 H -0.04 0.79 -0.19 -0.55 8.24 8.25 1mk3A10 VAL 110 HA -0.03 -0.06 0.28 -0.75 4.13 3.57 1mk3A10 VAL 110 HB -0.03 -0.01 0.09 -0.04 2.12 2.13 1mk3A10 VAL 110 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 1mk3A10 VAL 110 HG23 -0.05 -0.07 -0.13 -0.04 0.95 0.67 1mk3A10 ASN 111 H -0.02 0.47 0.03 -0.55 8.53 8.46 1mk3A10 ASN 111 HA -0.02 -0.01 0.38 -0.75 4.76 4.36 1mk3A10 ASN 111 HB2 -0.01 0.22 0.25 -0.04 2.88 3.29 1mk3A10 ASN 111 HB3 -0.01 0.02 0.05 -0.04 2.79 2.81 1mk3A10 ASN 111 HD21 -0.00 0.01 -0.06 -0.04 7.03 6.94 1mk3A10 ASN 111 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.68 1mk3A10 LYS 112 H -0.01 0.40 -0.49 -0.55 8.42 7.77 1mk3A10 LYS 112 HA -0.01 0.06 0.41 -0.75 4.32 4.03 1mk3A10 LYS 112 HB2 -0.00 0.32 0.16 -0.04 1.87 2.30 1mk3A10 LYS 112 HB3 -0.01 -0.09 0.08 -0.04 1.79 1.74 1mk3A10 LYS 112 HG2 0.00 -0.07 0.06 -0.04 1.46 1.42 1mk3A10 LYS 112 HG3 0.00 0.00 0.11 -0.04 1.46 1.54 1mk3A10 LYS 112 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1mk3A10 LYS 112 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1mk3A10 LYS 112 HE2 0.01 0.04 -0.02 -0.04 2.99 2.99 1mk3A10 LYS 112 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1mk3A10 GLU 113 H -0.02 0.49 -0.95 -0.55 8.60 7.58 1mk3A10 GLU 113 HA -0.02 0.01 0.36 -0.75 4.29 3.88 1mk3A10 GLU 113 HB2 -0.01 0.06 -0.12 -0.04 2.09 1.98 1mk3A10 GLU 113 HB3 -0.01 0.07 0.15 -0.04 1.99 2.16 1mk3A10 GLU 113 HG2 -0.02 -0.08 0.16 -0.04 2.34 2.37 1mk3A10 GLU 113 HG3 -0.01 0.01 0.08 -0.04 2.34 2.37 1mk3A10 MET 114 H -0.02 0.65 -0.35 -0.55 8.47 8.20 1mk3A10 MET 114 HA -0.02 0.12 0.83 -0.75 4.52 4.70 1mk3A10 MET 114 HB2 -0.02 0.16 0.04 -0.04 2.15 2.30 1mk3A10 MET 114 HB3 -0.03 -0.14 0.28 -0.04 2.03 2.10 1mk3A10 MET 114 HG2 -0.02 -0.07 0.09 -0.04 2.63 2.60 1mk3A10 MET 114 HG3 -0.02 -0.18 0.10 -0.04 2.56 2.43 1mk3A10 MET 114 HE3 -0.01 0.03 -0.13 -0.04 2.10 1.94 1mk3A10 GLU 115 H -0.02 0.39 -0.42 -0.55 8.60 8.00 1mk3A10 GLU 115 HA -0.04 0.04 0.35 -0.75 4.29 3.88 1mk3A10 GLU 115 HB2 -0.02 0.05 0.02 -0.04 2.09 2.10 1mk3A10 GLU 115 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.91 1mk3A10 GLU 115 HG2 -0.03 0.01 -0.06 -0.04 2.34 2.22 1mk3A10 GLU 115 HG3 -0.02 0.09 -0.01 -0.04 2.34 2.36 1mk3A10 VAL 116 H -0.03 0.19 -0.20 -0.55 8.24 7.66 1mk3A10 VAL 116 HA -0.02 0.08 0.31 -0.75 4.13 3.74 1mk3A10 VAL 116 HB -0.02 -0.05 0.06 -0.04 2.12 2.06 1mk3A10 VAL 116 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 1mk3A10 VAL 116 HG23 -0.01 0.03 0.07 -0.04 0.95 1.00 1mk3A10 LEU 117 H -0.05 0.20 -0.21 -0.55 8.37 7.76 1mk3A10 LEU 117 HA -0.11 0.10 0.51 -0.75 4.35 4.10 1mk3A10 LEU 117 HB2 -0.07 0.12 0.11 -0.04 1.64 1.77 1mk3A10 LEU 117 HB3 -0.11 -0.09 0.07 -0.04 1.64 1.47 1mk3A10 LEU 117 HG -0.05 0.02 -0.00 -0.04 1.64 1.57 1mk3A10 LEU 117 HD13 -0.03 0.03 0.05 -0.04 0.93 0.94 1mk3A10 LEU 117 HD23 -0.04 -0.00 0.05 -0.04 0.89 0.86 1mk3A10 VAL 118 H -0.07 0.33 -0.19 -0.55 8.24 7.76 1mk3A10 VAL 118 HA -0.10 0.00 0.37 -0.75 4.13 3.65 1mk3A10 VAL 118 HB -0.06 0.09 0.23 -0.04 2.12 2.34 1mk3A10 VAL 118 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.73 1mk3A10 VAL 118 HG23 -0.06 0.10 -0.11 -0.04 0.95 0.84 1mk3A10 GLY 119 H -0.06 0.67 -0.04 -0.55 8.43 8.44 1mk3A10 GLY 119 HA2 -0.05 -0.03 0.36 -0.51 4.01 3.78 1mk3A10 GLY 119 HA3 -0.04 0.10 0.28 -0.51 4.01 3.84 1mk3A10 GLN 120 H -0.14 0.28 -0.75 -0.55 8.47 7.31 1mk3A10 GLN 120 HA -0.16 0.05 0.54 -0.75 4.36 4.03 1mk3A10 GLN 120 HB2 -0.19 0.11 0.26 -0.04 2.15 2.29 1mk3A10 GLN 120 HB3 -0.55 -0.07 0.04 -0.04 2.02 1.41 1mk3A10 GLN 120 HG2 -0.07 -0.03 0.02 -0.04 2.40 2.27 1mk3A10 GLN 120 HG3 -0.00 -0.03 0.07 -0.04 2.39 2.39 1mk3A10 GLN 120 HE21 0.09 -0.02 -0.01 -0.04 6.97 6.99 1mk3A10 GLN 120 HE22 0.03 0.00 -0.03 -0.04 7.69 7.66 1mk3A10 VAL 121 H -0.31 0.67 0.13 -0.55 8.24 8.18 1mk3A10 VAL 121 HA -0.57 -0.01 0.38 -0.75 4.13 3.18 1mk3A10 VAL 121 HB -0.13 0.12 0.08 -0.04 2.12 2.16 1mk3A10 VAL 121 HG13 0.05 -0.02 -0.12 -0.04 0.97 0.84 1mk3A10 VAL 121 HG23 -0.20 0.05 0.01 -0.04 0.95 0.77 1mk3A10 GLN 122 H -0.12 0.48 -0.27 -0.55 8.47 8.01 1mk3A10 GLN 122 HA 0.04 0.02 0.43 -0.75 4.36 4.10 1mk3A10 GLN 122 HB2 -0.04 0.13 0.08 -0.04 2.15 2.29 1mk3A10 GLN 122 HB3 0.02 0.02 -0.05 -0.04 2.02 1.97 1mk3A10 GLN 122 HG2 0.02 -0.05 -0.02 -0.04 2.40 2.30 1mk3A10 GLN 122 HG3 -0.02 -0.00 -0.02 -0.04 2.39 2.31 1mk3A10 GLN 122 HE21 -0.02 -0.00 -0.06 -0.04 6.97 6.85 1mk3A10 GLN 122 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 1mk3A10 GLU 123 H -0.00 0.48 -0.10 -0.55 8.60 8.43 1mk3A10 GLU 123 HA 0.12 -0.02 0.33 -0.75 4.29 3.96 1mk3A10 GLU 123 HB2 0.10 0.17 0.25 -0.04 2.09 2.57 1mk3A10 GLU 123 HB3 0.31 -0.01 -0.02 -0.04 1.99 2.22 1mk3A10 GLU 123 HG2 0.07 -0.06 0.10 -0.04 2.34 2.41 1mk3A10 GLU 123 HG3 0.08 0.03 0.06 -0.04 2.34 2.47 1mk3A10 TRP 124 H 0.24 0.45 -0.37 -0.55 7.97 7.74 1mk3A10 TRP 124 HA 0.07 0.04 0.43 -0.75 4.62 4.41 1mk3A10 TRP 124 HB2 0.08 0.12 0.11 -0.04 3.23 3.50 1mk3A10 TRP 124 HB3 0.08 -0.04 0.03 -0.04 3.23 3.26 1mk3A10 TRP 124 HD1 0.04 -0.15 -0.11 -0.04 7.22 6.97 1mk3A10 TRP 124 HE1 0.03 -0.02 -0.00 -0.04 10.20 10.16 1mk3A10 TRP 124 HE3 0.04 0.00 0.01 -0.04 7.59 7.60 1mk3A10 TRP 124 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.41 1mk3A10 TRP 124 HZ3 0.02 -0.01 -0.01 -0.04 7.13 7.08 1mk3A10 TRP 124 HH2 0.02 -0.00 -0.02 -0.04 7.19 7.14 1mk3A10 MET 125 H 0.27 0.44 -0.12 -0.55 8.47 8.51 1mk3A10 MET 125 HA 0.28 -0.01 0.38 -0.75 4.52 4.42 1mk3A10 MET 125 HB2 0.21 0.17 0.27 -0.04 2.15 2.77 1mk3A10 MET 125 HB3 0.18 -0.05 0.12 -0.04 2.03 2.25 1mk3A10 MET 125 HG2 0.42 -0.04 0.03 -0.04 2.63 3.00 1mk3A10 MET 125 HG3 0.54 0.00 0.02 -0.04 2.56 3.08 1mk3A10 MET 125 HE3 0.07 -0.00 -0.19 -0.04 2.10 1.94 1mk3A10 VAL 126 H 0.15 0.57 -0.04 -0.55 8.24 8.37 1mk3A10 VAL 126 HA 0.09 -0.01 0.35 -0.75 4.13 3.80 1mk3A10 VAL 126 HB 0.09 0.13 -0.02 -0.04 2.12 2.28 1mk3A10 VAL 126 HG13 0.06 -0.02 0.01 -0.04 0.97 0.98 1mk3A10 VAL 126 HG23 0.09 -0.01 -0.04 -0.04 0.95 0.95 1mk3A10 ALA 127 H 0.17 0.29 -0.66 -0.55 8.40 7.65 1mk3A10 ALA 127 HA 0.05 0.04 0.45 -0.75 4.34 4.13 1mk3A10 ALA 127 HB3 0.10 0.05 0.15 -0.04 1.41 1.68 1mk3A10 TYR 128 H 0.23 0.79 0.15 -0.55 8.29 8.91 1mk3A10 TYR 128 HA -0.02 0.02 0.46 -0.75 4.56 4.26 1mk3A10 TYR 128 HB2 0.05 0.04 0.12 -0.04 3.06 3.23 1mk3A10 TYR 128 HB3 0.06 0.06 0.10 -0.04 2.98 3.15 1mk3A10 TYR 128 HD2 -0.02 0.01 -0.20 -0.04 7.15 6.91 1mk3A10 TYR 128 HE2 0.03 0.03 -0.08 -0.04 6.85 6.79 1mk3A10 LEU 129 H 0.16 0.67 -0.18 -0.55 8.37 8.47 1mk3A10 LEU 129 HA 0.04 -0.03 0.32 -0.75 4.35 3.93 1mk3A10 LEU 129 HB2 0.04 0.25 0.07 -0.04 1.64 1.95 1mk3A10 LEU 129 HB3 0.02 0.05 -0.02 -0.04 1.64 1.64 1mk3A10 LEU 129 HG -0.10 -0.03 -0.04 -0.04 1.64 1.43 1mk3A10 LEU 129 HD13 -0.12 -0.02 -0.09 -0.04 0.93 0.66 1mk3A10 LEU 129 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.66 1mk3A10 GLU 130 H -0.00 0.51 -0.26 -0.55 8.60 8.31 1mk3A10 GLU 130 HA -0.09 0.03 0.48 -0.75 4.29 3.96 1mk3A10 GLU 130 HB2 -0.01 0.25 0.17 -0.04 2.09 2.46 1mk3A10 GLU 130 HB3 -0.04 -0.01 0.05 -0.04 1.99 1.95 1mk3A10 GLU 130 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.33 1mk3A10 GLU 130 HG3 0.01 -0.05 0.00 -0.04 2.34 2.26 1mk3A10 THR 131 H -0.12 0.17 -0.61 -0.55 8.28 7.17 1mk3A10 THR 131 HA -0.16 0.10 0.61 -0.75 4.39 4.18 1mk3A10 THR 131 HB -0.35 -0.06 0.34 -0.04 4.32 4.20 1mk3A10 THR 131 HG23 -0.27 -0.02 -0.05 -0.04 1.22 0.84 1mk3A10 ARG 132 H -0.51 0.43 0.23 -0.55 8.46 8.06 1mk3A10 ARG 132 HA -0.37 0.22 0.90 -0.75 4.34 4.33 1mk3A10 ARG 132 HB2 -0.58 0.02 0.05 -0.04 1.90 1.35 1mk3A10 ARG 132 HB3 -0.29 -0.00 0.12 -0.04 1.80 1.58 1mk3A10 ARG 132 HG2 -0.50 -0.07 -0.09 -0.04 1.67 0.98 1mk3A10 ARG 132 HG3 -0.36 0.03 -0.00 -0.04 1.67 1.29 1mk3A10 ARG 132 HD2 -0.26 0.06 -0.01 -0.04 3.22 2.97 1mk3A10 ARG 132 HD3 -0.21 0.01 -0.09 -0.04 3.22 2.89 1mk3A10 LEU 133 H -0.23 0.41 0.12 -0.55 8.37 8.12 1mk3A10 LEU 133 HA -0.18 0.07 0.70 -0.75 4.35 4.19 1mk3A10 LEU 133 HB2 0.10 0.02 0.06 -0.04 1.64 1.78 1mk3A10 LEU 133 HB3 -0.06 0.04 0.10 -0.04 1.64 1.69 1mk3A10 LEU 133 HG 0.10 -0.05 0.04 -0.04 1.64 1.69 1mk3A10 LEU 133 HD13 0.33 0.00 -0.10 -0.04 0.93 1.12 1mk3A10 LEU 133 HD23 -0.38 -0.01 -0.06 -0.04 0.89 0.39 1mk3A10 ALA 134 H -0.29 0.08 -0.52 -0.55 8.40 7.12 1mk3A10 ALA 134 HA -0.22 0.05 0.41 -0.75 4.34 3.82 1mk3A10 ALA 134 HB3 -0.30 0.03 -0.02 -0.04 1.41 1.08 1mk3A10 ASP 135 H -0.51 0.19 -0.45 -0.55 8.40 7.08 1mk3A10 ASP 135 HA -0.23 0.15 0.55 -0.75 4.63 4.36 1mk3A10 ASP 135 HB2 -0.72 0.09 0.08 -0.04 2.71 2.12 1mk3A10 ASP 135 HB3 -1.20 -0.01 0.07 -0.04 2.70 1.52 1mk3A10 TRP 136 H -0.53 0.21 -0.01 -0.55 7.97 7.09 1mk3A10 TRP 136 HA 0.02 0.06 0.34 -0.75 4.62 4.28 1mk3A10 TRP 136 HB2 0.17 0.06 0.03 -0.04 3.23 3.45 1mk3A10 TRP 136 HB3 0.08 -0.00 0.09 -0.04 3.23 3.35 1mk3A10 TRP 136 HD1 0.23 0.00 -0.01 -0.04 7.22 7.40 1mk3A10 TRP 136 HE1 -0.02 -0.04 0.11 -0.04 10.20 10.20 1mk3A10 TRP 136 HE3 -0.00 -0.05 -0.27 -0.04 7.59 7.23 1mk3A10 TRP 136 HZ2 -0.03 0.04 0.05 -0.04 7.44 7.46 1mk3A10 TRP 136 HZ3 -0.01 0.01 -0.05 -0.04 7.13 7.04 1mk3A10 TRP 136 HH2 -0.03 0.02 0.02 -0.04 7.19 7.16 1mk3A10 ILE 137 H 0.09 0.21 -0.81 -0.55 8.25 7.20 1mk3A10 ILE 137 HA 0.09 0.02 0.43 -0.75 4.18 3.96 1mk3A10 ILE 137 HB -0.00 0.10 0.01 -0.04 1.89 1.96 1mk3A10 ILE 137 HG12 0.00 0.28 0.04 -0.04 1.49 1.78 1mk3A10 ILE 137 HG13 -0.07 -0.07 -0.09 -0.04 1.21 0.93 1mk3A10 ILE 137 HG23 0.04 -0.04 -0.29 -0.04 0.93 0.60 1mk3A10 ILE 137 HD13 -0.15 -0.04 -0.13 -0.04 0.88 0.53 1mk3A10 HIS 138 H 0.10 0.36 -0.19 -0.55 8.41 8.14 1mk3A10 HIS 138 HA 0.04 0.00 0.36 -0.75 4.63 4.28 1mk3A10 HIS 138 HB2 0.04 0.12 0.28 -0.04 3.26 3.66 1mk3A10 HIS 138 HB3 0.04 -0.05 0.02 -0.04 3.20 3.17 1mk3A10 HIS 138 HD2 0.01 -0.11 -0.00 -0.04 6.97 6.82 1mk3A10 HIS 138 HE1 -0.01 -0.04 0.01 -0.04 7.75 7.67 1mk3A10 SER 139 H 0.22 0.41 -0.39 -0.55 8.46 8.15 1mk3A10 SER 139 HA 0.12 0.04 0.38 -0.75 4.49 4.28 1mk3A10 SER 139 HB2 0.10 -0.02 0.01 -0.04 3.95 4.01 1mk3A10 SER 139 HB3 0.19 -0.00 0.05 -0.04 3.93 4.13 1mk3A10 SER 140 H 0.13 0.33 -0.04 -0.55 8.46 8.33 1mk3A10 SER 140 HA 0.09 0.11 0.56 -0.75 4.49 4.50 1mk3A10 SER 140 HB2 0.11 -0.16 0.19 -0.04 3.95 4.05 1mk3A10 SER 140 HB3 0.11 0.03 0.13 -0.04 3.93 4.16 1mk3A10 GLY 141 H 0.11 0.32 -0.69 -0.55 8.43 7.63 1mk3A10 GLY 141 HA2 0.08 0.05 0.31 -0.51 4.01 3.94 1mk3A10 GLY 141 HA3 0.08 -0.00 0.41 -0.51 4.01 3.99 1mk3A10 GLY 142 H 0.07 0.25 -1.02 -0.55 8.43 7.19 1mk3A10 GLY 142 HA2 -0.10 0.07 0.20 -0.51 4.01 3.67 1mk3A10 GLY 142 HA3 0.08 0.06 0.70 -0.51 4.01 4.34 1mk3A10 TRP 143 H 0.32 0.21 0.10 -0.55 7.97 8.06 1mk3A10 TRP 143 HA 0.19 0.15 0.48 -0.75 4.62 4.67 1mk3A10 TRP 143 HB2 0.17 0.02 0.03 -0.04 3.23 3.41 1mk3A10 TRP 143 HB3 0.37 0.02 0.04 -0.04 3.23 3.62 1mk3A10 TRP 143 HD1 0.05 0.00 0.06 -0.04 7.22 7.30 1mk3A10 TRP 143 HE1 0.01 0.02 -0.02 -0.04 10.20 10.16 1mk3A10 TRP 143 HE3 -1.14 -0.03 -0.06 -0.04 7.59 6.32 1mk3A10 TRP 143 HZ2 -0.03 0.00 -0.05 -0.04 7.44 7.32 1mk3A10 TRP 143 HZ3 -0.36 0.03 -0.09 -0.04 7.13 6.67 1mk3A10 TRP 143 HH2 0.08 0.04 -0.04 -0.04 7.19 7.22 1mk3A10 ALA 144 H 0.27 0.11 -0.29 -0.55 8.40 7.94 1mk3A10 ALA 144 HA 0.15 0.03 0.29 -0.75 4.34 4.06 1mk3A10 ALA 144 HB3 0.11 0.06 0.00 -0.04 1.41 1.54 1mk3A10 GLU 145 H 0.14 0.31 -0.21 -0.55 8.60 8.30 1mk3A10 GLU 145 HA 0.08 0.08 0.39 -0.75 4.29 4.08 1mk3A10 GLU 145 HB2 0.14 0.08 0.15 -0.04 2.09 2.41 1mk3A10 GLU 145 HB3 0.17 -0.01 -0.00 -0.04 1.99 2.11 1mk3A10 GLU 145 HG2 0.09 -0.01 0.08 -0.04 2.34 2.45 1mk3A10 GLU 145 HG3 0.10 0.01 0.15 -0.04 2.34 2.56 1mk3A10 PHE 146 H 0.30 0.20 -0.51 -0.55 8.34 7.77 1mk3A10 PHE 146 HA -0.03 0.03 0.56 -0.75 4.62 4.43 1mk3A10 PHE 146 HB2 0.07 -0.05 0.07 -0.04 3.15 3.20 1mk3A10 PHE 146 HB3 0.11 -0.00 0.20 -0.04 3.06 3.33 1mk3A10 PHE 146 HD2 -0.06 -0.01 0.03 -0.04 7.28 7.19 1mk3A10 PHE 146 HE2 -0.54 -0.06 -0.09 -0.04 7.38 6.64 1mk3A10 PHE 146 HZ -0.22 0.25 -0.00 -0.04 7.32 7.30 1mk3A10 THR 147 H -0.15 0.75 0.10 -0.55 8.28 8.42 1mk3A10 THR 147 HA -1.00 0.03 0.27 -0.75 4.39 2.93 1mk3A10 THR 147 HB -0.11 -0.10 0.00 -0.04 4.32 4.07 1mk3A10 THR 147 HG23 0.01 0.00 -0.01 -0.04 1.22 1.18 1mk3A10 ALA 148 H -0.09 0.30 -0.59 -0.55 8.40 7.47 1mk3A10 ALA 148 HA -0.05 0.12 0.63 -0.75 4.34 4.28 1mk3A10 ALA 148 HB3 -0.02 0.01 0.02 -0.04 1.41 1.37 1mk3A10 LEU 149 H -0.09 0.27 -0.12 -0.55 8.37 7.89 1mk3A10 LEU 149 HA -0.18 0.01 0.49 -0.75 4.35 3.92 1mk3A10 LEU 149 HB2 -0.13 0.54 0.41 -0.04 1.64 2.41 1mk3A10 LEU 149 HB3 -0.53 -0.10 0.13 -0.04 1.64 1.09 1mk3A10 LEU 149 HG -0.63 -0.10 0.04 -0.04 1.64 0.90 1mk3A10 LEU 149 HD13 -1.06 -0.02 0.04 -0.04 0.93 -0.15 1mk3A10 LEU 149 HD23 0.02 0.00 0.07 -0.04 0.89 0.95 1mk3A10 TYR 150 H 0.02 0.68 -0.08 -0.55 8.29 8.36 1mk3A10 TYR 150 HA -0.26 0.11 0.56 -0.75 4.56 4.22 1mk3A10 TYR 150 HB2 -0.06 -0.04 0.05 -0.04 3.06 2.97 1mk3A10 TYR 150 HB3 -0.06 -0.10 0.02 -0.04 2.98 2.79 1mk3A10 TYR 150 HD2 -0.13 0.04 -0.22 -0.04 7.15 6.80 1mk3A10 TYR 150 HE2 -0.21 0.02 -0.12 -0.04 6.85 6.50 1mk3A10 GLY 151 H -0.10 0.36 -0.99 -0.55 8.43 7.17 1mk3A10 GLY 151 HA2 -0.26 0.07 0.37 -0.51 4.01 3.69 1mk3A10 GLY 151 HA3 -0.13 0.04 0.29 -0.51 4.01 3.70 1mk3A10 ASP 152 H -0.13 0.24 -0.03 -0.55 8.40 7.93 1mk3A10 ASP 152 HA -0.13 0.16 0.71 -0.75 4.63 4.61 1mk3A10 ASP 152 HB2 -0.09 0.00 -0.21 -0.04 2.71 2.36 1mk3A10 ASP 152 HB3 -0.07 -0.03 -0.05 -0.04 2.70 2.51 1mk3A10 GLY 153 H -0.08 0.18 0.06 -0.55 8.43 8.04 1mk3A10 GLY 153 HA2 -0.04 -0.03 0.35 -0.51 4.01 3.77 1mk3A10 GLY 153 HA3 -0.06 0.19 0.57 -0.51 4.01 4.20 1mk3A10 ALA 154 H -0.02 0.13 0.13 -0.55 8.40 8.10 1mk3A10 ALA 154 HA -0.02 0.05 0.43 -0.75 4.34 4.04 1mk3A10 ALA 154 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 1mk3A10 LEU 155 H -0.02 0.17 0.25 -0.55 8.37 8.22 1mk3A10 LEU 155 HA 0.00 0.13 0.49 -0.75 4.35 4.23 1mk3A10 LEU 155 HB2 -0.02 0.08 0.08 -0.04 1.64 1.74 1mk3A10 LEU 155 HB3 0.00 0.07 0.04 -0.04 1.64 1.70 1mk3A10 LEU 155 HG -0.03 -0.10 0.18 -0.04 1.64 1.65 1mk3A10 LEU 155 HD13 -0.02 0.02 0.01 -0.04 0.93 0.90 1mk3A10 LEU 155 HD23 -0.03 0.03 0.04 -0.04 0.89 0.89 1mk3A10 GLU 156 H -0.03 0.10 0.00 -0.55 8.60 8.13 1mk3A10 GLU 156 HA -0.11 0.19 0.39 -0.75 4.29 4.00 1mk3A10 GLU 156 HB2 -0.05 0.01 0.07 -0.04 2.09 2.09 1mk3A10 GLU 156 HB3 -0.04 0.12 0.15 -0.04 1.99 2.18 1mk3A10 GLU 156 HG2 -0.02 0.05 0.04 -0.04 2.34 2.37 1mk3A10 GLU 156 HG3 -0.02 -0.22 -0.07 -0.04 2.34 2.00 1mk3A10 GLU 157 H -0.01 0.12 -0.98 -0.55 8.60 7.19 1mk3A10 GLU 157 HA 0.02 0.06 0.34 -0.75 4.29 3.95 1mk3A10 GLU 157 HB2 0.02 0.16 0.07 -0.04 2.09 2.30 1mk3A10 GLU 157 HB3 0.06 -0.03 0.05 -0.04 1.99 2.04 1mk3A10 GLU 157 HG2 0.04 0.01 0.00 -0.04 2.34 2.36 1mk3A10 GLU 157 HG3 0.06 -0.00 -0.04 -0.04 2.34 2.32 1mk3A10 ALA 158 H 0.06 0.31 0.02 -0.55 8.40 8.25 1mk3A10 ALA 158 HA 0.19 -0.00 0.33 -0.75 4.34 4.11 1mk3A10 ALA 158 HB3 0.18 0.03 0.05 -0.04 1.41 1.62 1mk3A10 ARG 159 H -0.04 0.46 -0.44 -0.55 8.46 7.88 1mk3A10 ARG 159 HA -0.20 -0.02 0.33 -0.75 4.34 3.70 1mk3A10 ARG 159 HB2 -0.46 -0.01 -0.05 -0.04 1.90 1.34 1mk3A10 ARG 159 HB3 -0.33 0.12 0.10 -0.04 1.80 1.65 1mk3A10 ARG 159 HG2 -2.14 -0.12 -0.27 -0.04 1.67 -0.90 1mk3A10 ARG 159 HG3 -2.19 -0.02 -0.39 -0.04 1.67 -0.97 1mk3A10 ARG 159 HD2 -0.32 0.05 0.05 -0.04 3.22 2.96 1mk3A10 ARG 159 HD3 -0.38 -0.05 -0.15 -0.04 3.22 2.60 1mk3A10 ARG 160 H -0.18 0.52 0.05 -0.55 8.46 8.30 1mk3A10 ARG 160 HA -0.04 -0.03 0.29 -0.75 4.34 3.81 1mk3A10 ARG 160 HB2 -0.02 0.20 0.17 -0.04 1.90 2.21 1mk3A10 ARG 160 HB3 0.01 -0.02 0.00 -0.04 1.80 1.74 1mk3A10 ARG 160 HG2 -0.08 0.04 0.12 -0.04 1.67 1.71 1mk3A10 ARG 160 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.63 1mk3A10 ARG 160 HD2 -0.01 -0.06 0.03 -0.04 3.22 3.14 1mk3A10 ARG 160 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 1mk3A10 LEU 161 H 0.03 0.34 -0.87 -0.55 8.37 7.32 1mk3A10 LEU 161 HA 0.07 0.05 0.51 -0.75 4.35 4.23 1mk3A10 LEU 161 HB2 0.10 0.11 0.03 -0.04 1.64 1.84 1mk3A10 LEU 161 HB3 0.13 0.09 0.14 -0.04 1.64 1.96 1mk3A10 LEU 161 HG 0.10 -0.05 -0.02 -0.04 1.64 1.63 1mk3A10 LEU 161 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.79 1mk3A10 LEU 161 HD23 0.05 0.00 0.01 -0.04 0.89 0.91 1mk3A10 ARG 162 H 0.10 0.81 0.26 -0.55 8.46 9.09 1mk3A10 ARG 162 HA 0.08 -0.04 0.45 -0.75 4.34 4.08 1mk3A10 ARG 162 HB2 0.18 0.17 0.28 -0.04 1.90 2.49 1mk3A10 ARG 162 HB3 0.05 -0.06 0.01 -0.04 1.80 1.75 1mk3A10 ARG 162 HG2 -0.03 -0.13 0.06 -0.04 1.67 1.52 1mk3A10 ARG 162 HG3 0.02 0.00 0.16 -0.04 1.67 1.81 1mk3A10 ARG 162 HD2 0.19 -0.02 -0.06 -0.04 3.22 3.29 1mk3A10 ARG 162 HD3 0.18 -0.10 0.14 -0.04 3.22 3.40 1mk3A10 GLU 163 H 0.24 0.59 -0.02 -0.55 8.60 8.87 1mk3A10 GLU 163 HA 0.20 -0.00 0.45 -0.75 4.29 4.18 1mk3A10 GLU 163 HB2 0.58 -0.05 0.01 -0.04 2.09 2.59 1mk3A10 GLU 163 HB3 0.35 0.07 -0.09 -0.04 1.99 2.28 1mk3A10 GLU 163 HG2 0.21 0.06 -0.09 -0.04 2.34 2.47 1mk3A10 GLU 163 HG3 0.19 -0.05 0.12 -0.04 2.34 2.55 1mk3A10 GLY 164 H 0.14 0.13 -0.88 -0.55 8.43 7.27 1mk3A10 GLY 164 HA2 0.10 0.01 0.42 -0.51 4.01 4.03 1mk3A10 GLY 164 HA3 0.09 0.15 0.39 -0.51 4.01 4.14 1mk3A10 ASN 165 H 0.16 0.48 0.05 -0.55 8.53 8.67 1mk3A10 ASN 165 HA 0.09 0.10 0.41 -0.75 4.76 4.60 1mk3A10 ASN 165 HB2 0.11 0.02 -0.03 -0.04 2.88 2.95 1mk3A10 ASN 165 HB3 0.09 -0.02 0.09 -0.04 2.79 2.90 1mk3A10 ASN 165 HD21 0.09 -0.07 0.04 -0.04 7.03 7.06 1mk3A10 ASN 165 HD22 0.16 -0.16 -0.06 -0.04 7.74 7.64 1mk3A10 TRP 166 H 0.46 0.37 -0.17 -0.55 7.97 8.09 1mk3A10 TRP 166 HA 0.01 0.07 0.36 -0.75 4.62 4.30 1mk3A10 TRP 166 HB2 0.07 0.13 0.19 -0.04 3.23 3.57 1mk3A10 TRP 166 HB3 0.01 -0.02 -0.06 -0.04 3.23 3.12 1mk3A10 TRP 166 HD1 0.06 0.00 0.02 -0.04 7.22 7.27 1mk3A10 TRP 166 HE1 0.11 -0.07 -0.01 -0.04 10.20 10.19 1mk3A10 TRP 166 HE3 -0.06 0.03 -0.09 -0.04 7.59 7.43 1mk3A10 TRP 166 HZ2 0.14 -0.06 0.06 -0.04 7.44 7.54 1mk3A10 TRP 166 HZ3 -0.14 0.02 -0.07 -0.04 7.13 6.90 1mk3A10 TRP 166 HH2 -0.02 -0.01 -0.03 -0.04 7.19 7.08 1mk3A10 ALA 167 H 0.28 0.26 -0.10 -0.55 8.40 8.30 1mk3A10 ALA 167 HA 0.11 -0.02 0.38 -0.75 4.34 4.06 1mk3A10 ALA 167 HB3 0.12 -0.02 0.13 -0.04 1.41 1.60 1mk3A10 SER 168 H 0.11 0.17 -1.00 -0.55 8.46 7.19 1mk3A10 SER 168 HA 0.03 -0.01 0.44 -0.75 4.49 4.20 1mk3A10 SER 168 HB2 0.06 0.14 0.26 -0.04 3.95 4.37 1mk3A10 SER 168 HB3 0.02 -0.07 0.17 -0.04 3.93 4.00 1mk3A10 VAL 169 H 0.01 0.20 -1.09 -0.55 8.24 6.81 1mk3A10 VAL 169 HA -0.05 0.05 0.36 -0.75 4.13 3.73 1mk3A10 VAL 169 HB -0.08 0.14 0.11 -0.04 2.12 2.25 1mk3A10 VAL 169 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.83 1mk3A10 VAL 169 HG23 -0.09 -0.04 0.05 -0.04 0.95 0.83 1mk3A10 ARG 170 H -0.01 0.16 -0.45 -0.55 8.46 7.60 1mk3A10 ARG 170 HA -0.03 -0.02 0.53 -0.75 4.34 4.07 1mk3A10 ARG 170 HB2 -0.01 0.03 0.12 -0.04 1.90 2.01 1mk3A10 ARG 170 HB3 -0.01 -0.01 0.05 -0.04 1.80 1.78 1mk3A10 ARG 170 HG2 -0.03 -0.01 0.05 -0.04 1.67 1.64 1mk3A10 ARG 170 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.59 1mk3A10 ARG 170 HD2 -0.03 0.04 -0.15 -0.04 3.22 3.04 1mk3A10 ARG 170 HD3 -0.04 0.02 -0.00 -0.04 3.22 3.16 1mk3A10 LEU 171 H -0.05 0.09 0.25 -0.55 8.37 8.11 1mk3A10 LEU 171 HA -0.05 0.18 0.70 -0.75 4.35 4.42 1mk3A10 LEU 171 HB2 -0.06 -0.06 0.06 -0.04 1.64 1.54 1mk3A10 LEU 171 HB3 -0.06 -0.02 0.11 -0.04 1.64 1.63 1mk3A10 LEU 171 HG -0.05 0.12 -0.12 -0.04 1.64 1.55 1mk3A10 LEU 171 HD13 -0.05 -0.01 0.10 -0.04 0.93 0.94 1mk3A10 LEU 171 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.79 1mk3A10 GLU 172 H -0.06 0.24 0.21 -0.55 8.60 8.44 1mk3A10 GLU 172 HA -0.14 0.10 0.73 -0.75 4.29 4.22 1mk3A10 GLU 172 HB2 -0.01 0.02 -0.00 -0.04 2.09 2.06 1mk3A10 GLU 172 HB3 0.03 -0.02 0.09 -0.04 1.99 2.04 1mk3A10 GLU 172 HG2 -0.02 -0.06 -0.06 -0.04 2.34 2.17 1mk3A10 GLU 172 HG3 -0.08 0.16 -0.06 -0.04 2.34 2.31 1mk3A10 HIS 173 H -0.30 0.07 0.13 -0.55 8.41 7.76 1mk3A10 HIS 173 HA -0.06 0.08 0.48 -0.75 4.63 4.38 1mk3A10 HIS 173 HB2 -0.01 0.02 0.16 -0.04 3.26 3.38 1mk3A10 HIS 173 HB3 -0.01 -0.01 0.11 -0.04 3.20 3.24 1mk3A10 HIS 173 HD2 0.03 -0.02 0.01 -0.04 6.97 6.95 1mk3A10 HIS 173 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 1mk3A10 HIS 174 H 0.07 0.07 0.14 -0.55 8.41 8.14 1mk3A10 HIS 174 HA -0.06 0.22 0.83 -0.75 4.63 4.87 1mk3A10 HIS 174 HB2 -0.12 -0.02 0.12 -0.04 3.26 3.19 1mk3A10 HIS 174 HB3 -0.37 0.08 0.15 -0.04 3.20 3.03 1mk3A10 HIS 174 HD2 -0.06 -0.00 0.03 -0.04 6.97 6.89 1mk3A10 HIS 174 HE1 0.03 0.00 0.03 -0.04 7.75 7.76 1mk3A10 HIS 175 H -0.23 0.07 0.14 -0.55 8.41 7.84 1mk3A10 HIS 175 HA -0.31 0.08 0.44 -0.75 4.63 4.09 1mk3A10 HIS 175 HB2 -0.19 0.04 0.12 -0.04 3.26 3.19 1mk3A10 HIS 175 HB3 -0.17 0.01 0.13 -0.04 3.20 3.12 1mk3A10 HIS 175 HD2 -0.52 0.01 0.07 -0.04 6.97 6.48 1mk3A10 HIS 175 HE1 -0.22 -0.01 -0.07 -0.04 7.75 7.41 1mk3A10 HIS 176 H -0.20 0.18 0.21 -0.55 8.41 8.06 1mk3A10 HIS 176 HA -0.10 0.18 0.77 -0.75 4.63 4.72 1mk3A10 HIS 176 HB2 -0.00 -0.02 0.05 -0.04 3.26 3.26 1mk3A10 HIS 176 HB3 -0.07 0.11 -0.11 -0.04 3.20 3.08 1mk3A10 HIS 176 HD2 -0.08 0.03 -0.06 -0.04 6.97 6.81 1mk3A10 HIS 176 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.70 1mk3A10 HIS 177 H 0.15 0.24 0.14 -0.55 8.41 8.39 1mk3A10 HIS 177 HA 0.13 0.16 0.91 -0.75 4.63 5.08 1mk3A10 HIS 177 HB2 0.06 -0.00 0.05 -0.04 3.26 3.33 1mk3A10 HIS 177 HB3 0.05 -0.01 -0.04 -0.04 3.20 3.16 1mk3A10 HIS 177 HD2 0.10 0.14 0.15 -0.04 6.97 7.31 1mk3A10 HIS 177 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.66 1mk3A10 HIS 178 H 0.18 0.22 0.04 -0.55 8.41 8.31 1mk3A10 HIS 178 HA 0.00 0.22 0.57 -0.75 4.63 4.66 1mk3A10 HIS 178 HB2 -0.12 0.03 -0.28 -0.04 3.26 2.85 1mk3A10 HIS 178 HB3 -0.06 0.01 0.00 -0.04 3.20 3.11 1mk3A10 HIS 178 HD2 -0.09 0.00 -0.02 -0.04 6.97 6.82 1mk3A10 HIS 178 HE1 -0.02 -0.00 0.02 -0.04 7.75 7.70