============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 15 1.040 0.263 -3.781 2.311 -99.200 -91.000 TRP6 15 1.020 1.434 -3.025 0.407 -99.200 -91.000 TYR 28 0.840 5.020 -6.363 0.345 -99.200 -91.000 HIS 32 0.900 6.832 -4.236 4.386 -99.200 -91.000 TRP 35 1.040 10.748 2.845 2.988 -99.200 -91.000 TRP6 35 1.020 10.583 1.968 0.805 -99.200 -91.000 PHE 43 1.000 11.022 9.588 -5.615 -99.200 -91.000 TYR 78 0.840 8.519 -0.704 -11.291 -99.200 -91.000 TYR 85 0.840 -1.380 -2.275 -11.826 -99.200 -91.000 HIS 88 0.900 -5.683 -0.679 -4.629 -99.200 -91.000 TYR 131 0.840 34.385 -5.308 -1.862 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h3iA11 GLY 2 H -0.01 -0.04 0.07 -0.55 8.43 7.91 2h3iA11 GLY 2 HA2 -0.00 -0.01 0.19 -0.51 4.01 3.68 2h3iA11 GLY 2 HA3 -0.00 -0.05 0.16 -0.51 4.01 3.61 2h3iA11 ALA 3 H -0.00 0.00 0.11 -0.55 8.40 7.96 2h3iA11 ALA 3 HA -0.00 0.17 0.65 -0.75 4.34 4.41 2h3iA11 ALA 3 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.43 2h3iA11 ARG 4 H -0.00 -0.11 0.03 -0.55 8.46 7.83 2h3iA11 ARG 4 HA -0.00 0.07 0.38 -0.75 4.34 4.03 2h3iA11 ARG 4 HB2 -0.01 -0.10 0.10 -0.04 1.90 1.85 2h3iA11 ARG 4 HB3 -0.01 0.07 -0.10 -0.04 1.80 1.72 2h3iA11 ARG 4 HG2 -0.01 0.08 0.06 -0.04 1.67 1.76 2h3iA11 ARG 4 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.66 2h3iA11 ARG 4 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.13 2h3iA11 ARG 4 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.20 2h3iA11 ALA 5 H -0.01 0.20 0.15 -0.55 8.40 8.21 2h3iA11 ALA 5 HA -0.01 0.10 0.46 -0.75 4.34 4.14 2h3iA11 ALA 5 HB3 -0.00 0.04 -0.06 -0.04 1.41 1.35 2h3iA11 SER 6 H -0.01 0.10 0.12 -0.55 8.46 8.12 2h3iA11 SER 6 HA -0.01 0.01 0.35 -0.75 4.49 4.08 2h3iA11 SER 6 HB2 -0.01 0.19 0.33 -0.04 3.95 4.42 2h3iA11 SER 6 HB3 -0.01 0.02 0.12 -0.04 3.93 4.03 2h3iA11 VAL 7 H -0.03 -0.03 0.04 -0.55 8.24 7.67 2h3iA11 VAL 7 HA -0.02 0.20 0.60 -0.75 4.13 4.16 2h3iA11 VAL 7 HB -0.06 -0.08 0.06 -0.04 2.12 2.00 2h3iA11 VAL 7 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.82 2h3iA11 VAL 7 HG23 -0.03 0.02 -0.17 -0.04 0.95 0.73 2h3iA11 LEU 8 H -0.06 -0.05 0.07 -0.55 8.37 7.79 2h3iA11 LEU 8 HA -0.01 0.10 0.50 -0.75 4.35 4.19 2h3iA11 LEU 8 HB2 -0.09 0.01 -0.02 -0.04 1.64 1.50 2h3iA11 LEU 8 HB3 -0.17 0.03 0.03 -0.04 1.64 1.49 2h3iA11 LEU 8 HG -0.08 -0.16 0.11 -0.04 1.64 1.48 2h3iA11 LEU 8 HD13 -0.03 0.04 -0.09 -0.04 0.93 0.82 2h3iA11 LEU 8 HD23 -0.20 0.01 -0.02 -0.04 0.89 0.63 2h3iA11 SER 9 H 0.04 0.08 0.15 -0.55 8.46 8.18 2h3iA11 SER 9 HA 0.01 0.27 0.60 -0.75 4.49 4.62 2h3iA11 SER 9 HB2 0.04 0.16 0.16 -0.04 3.95 4.27 2h3iA11 SER 9 HB3 0.04 -0.17 0.15 -0.04 3.93 3.91 2h3iA11 GLY 10 H 0.02 0.19 0.19 -0.55 8.43 8.27 2h3iA11 GLY 10 HA2 0.02 0.18 0.62 -0.51 4.01 4.32 2h3iA11 GLY 10 HA3 0.02 0.12 0.37 -0.51 4.01 4.01 2h3iA11 GLY 11 H 0.02 0.12 0.12 -0.55 8.43 8.14 2h3iA11 GLY 11 HA2 0.02 0.12 0.42 -0.51 4.01 4.05 2h3iA11 GLY 11 HA3 0.02 0.13 0.33 -0.51 4.01 3.98 2h3iA11 GLU 12 H 0.02 -0.06 -0.48 -0.55 8.60 7.53 2h3iA11 GLU 12 HA -0.05 0.25 0.44 -0.75 4.29 4.18 2h3iA11 GLU 12 HB2 -0.03 0.04 0.02 -0.04 2.09 2.08 2h3iA11 GLU 12 HB3 -0.03 -0.11 -0.01 -0.04 1.99 1.80 2h3iA11 GLU 12 HG2 -0.20 0.00 -0.07 -0.04 2.34 2.04 2h3iA11 GLU 12 HG3 -0.92 0.09 -0.08 -0.04 2.34 1.39 2h3iA11 LEU 13 H 0.02 0.21 -0.34 -0.55 8.37 7.71 2h3iA11 LEU 13 HA 0.08 -0.00 0.34 -0.75 4.35 4.01 2h3iA11 LEU 13 HB2 0.02 0.26 0.15 -0.04 1.64 2.03 2h3iA11 LEU 13 HB3 0.04 0.03 0.18 -0.04 1.64 1.85 2h3iA11 LEU 13 HG 0.08 0.01 -0.12 -0.04 1.64 1.57 2h3iA11 LEU 13 HD13 0.06 -0.03 0.01 -0.04 0.93 0.93 2h3iA11 LEU 13 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 2h3iA11 ASP 14 H 0.06 0.47 -0.09 -0.55 8.40 8.29 2h3iA11 ASP 14 HA 0.07 0.04 0.35 -0.75 4.63 4.34 2h3iA11 ASP 14 HB2 0.04 0.05 0.12 -0.04 2.71 2.87 2h3iA11 ASP 14 HB3 0.03 0.04 -0.05 -0.04 2.70 2.69 2h3iA11 LYS 15 H 0.05 0.33 -0.19 -0.55 8.42 8.06 2h3iA11 LYS 15 HA 0.03 -0.00 0.36 -0.75 4.32 3.95 2h3iA11 LYS 15 HB2 0.03 0.28 0.25 -0.04 1.87 2.38 2h3iA11 LYS 15 HB3 0.02 0.00 -0.01 -0.04 1.79 1.77 2h3iA11 LYS 15 HG2 -0.00 0.03 -0.01 -0.04 1.46 1.43 2h3iA11 LYS 15 HG3 0.01 -0.08 0.05 -0.04 1.46 1.39 2h3iA11 LYS 15 HD2 0.00 -0.07 0.01 -0.04 1.69 1.60 2h3iA11 LYS 15 HD3 0.01 0.15 0.14 -0.04 1.68 1.94 2h3iA11 LYS 15 HE2 -0.01 0.15 0.09 -0.04 2.99 3.18 2h3iA11 LYS 15 HE3 -0.00 -0.10 0.00 -0.04 2.99 2.84 2h3iA11 TRP 16 H 0.22 0.49 -0.46 -0.55 7.97 7.66 2h3iA11 TRP 16 HA -0.09 -0.01 0.33 -0.75 4.62 4.10 2h3iA11 TRP 16 HB2 -0.08 0.04 0.06 -0.04 3.23 3.21 2h3iA11 TRP 16 HB3 -0.01 0.13 0.20 -0.04 3.23 3.50 2h3iA11 TRP 16 HD1 0.06 -0.00 -0.25 -0.04 7.22 6.99 2h3iA11 TRP 16 HE1 0.17 -0.01 -0.36 -0.04 10.20 9.95 2h3iA11 TRP 16 HE3 -0.20 0.07 -0.12 -0.04 7.59 7.30 2h3iA11 TRP 16 HZ2 0.12 -0.09 -0.19 -0.04 7.44 7.23 2h3iA11 TRP 16 HZ3 -0.25 -0.03 -0.15 -0.04 7.13 6.66 2h3iA11 TRP 16 HH2 -0.16 0.01 -0.18 -0.04 7.19 6.82 2h3iA11 GLU 17 H 0.25 0.51 0.00 -0.55 8.60 8.81 2h3iA11 GLU 17 HA -0.04 0.16 0.41 -0.75 4.29 4.07 2h3iA11 GLU 17 HB2 0.11 0.05 0.11 -0.04 2.09 2.32 2h3iA11 GLU 17 HB3 0.07 -0.04 0.10 -0.04 1.99 2.08 2h3iA11 GLU 17 HG2 0.22 0.12 0.08 -0.04 2.34 2.72 2h3iA11 GLU 17 HG3 0.30 -0.02 0.04 -0.04 2.34 2.62 2h3iA11 LYS 18 H 0.03 0.22 -0.70 -0.55 8.42 7.41 2h3iA11 LYS 18 HA -0.00 -0.05 0.39 -0.75 4.32 3.90 2h3iA11 LYS 18 HB2 0.02 0.07 0.20 -0.04 1.87 2.12 2h3iA11 LYS 18 HB3 -0.01 -0.05 0.11 -0.04 1.79 1.80 2h3iA11 LYS 18 HG2 0.00 -0.06 -0.05 -0.04 1.46 1.31 2h3iA11 LYS 18 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.38 2h3iA11 LYS 18 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.59 2h3iA11 LYS 18 HD3 0.02 0.01 -0.28 -0.04 1.68 1.39 2h3iA11 LYS 18 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.87 2h3iA11 LYS 18 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2h3iA11 ILE 19 H -0.04 0.41 0.08 -0.55 8.25 8.15 2h3iA11 ILE 19 HA -0.03 -0.04 0.28 -0.75 4.18 3.64 2h3iA11 ILE 19 HB -0.07 0.10 0.05 -0.04 1.89 1.93 2h3iA11 ILE 19 HG12 -0.03 -0.16 0.06 -0.04 1.49 1.32 2h3iA11 ILE 19 HG13 -0.04 0.08 0.16 -0.04 1.21 1.37 2h3iA11 ILE 19 HG23 0.02 0.01 -0.20 -0.04 0.93 0.73 2h3iA11 ILE 19 HD13 -0.08 -0.01 0.00 -0.04 0.88 0.76 2h3iA11 ARG 20 H -0.05 -0.01 -0.02 -0.55 8.46 7.83 2h3iA11 ARG 20 HA -0.15 0.23 0.78 -0.75 4.34 4.45 2h3iA11 ARG 20 HB2 -0.08 -0.02 0.11 -0.04 1.90 1.87 2h3iA11 ARG 20 HB3 -0.11 -0.19 0.23 -0.04 1.80 1.69 2h3iA11 ARG 20 HG2 -0.07 -0.04 -0.10 -0.04 1.67 1.42 2h3iA11 ARG 20 HG3 -0.06 0.08 -0.06 -0.04 1.67 1.59 2h3iA11 ARG 20 HD2 -0.04 0.19 0.08 -0.04 3.22 3.41 2h3iA11 ARG 20 HD3 -0.05 0.01 0.08 -0.04 3.22 3.22 2h3iA11 LEU 21 H -0.21 0.35 0.24 -0.55 8.37 8.21 2h3iA11 LEU 21 HA -0.52 0.20 0.86 -0.75 4.35 4.13 2h3iA11 LEU 21 HB2 -0.25 -0.12 0.06 -0.04 1.64 1.29 2h3iA11 LEU 21 HB3 -0.38 -0.02 -0.03 -0.04 1.64 1.17 2h3iA11 LEU 21 HG -0.42 0.05 -0.73 -0.04 1.64 0.50 2h3iA11 LEU 21 HD13 -0.22 0.02 -0.06 -0.04 0.93 0.63 2h3iA11 LEU 21 HD23 -1.49 -0.02 -0.38 -0.04 0.89 -1.04 2h3iA11 ARG 22 H -0.14 0.06 0.18 -0.55 8.46 8.01 2h3iA11 ARG 22 HA -0.08 0.24 0.87 -0.75 4.34 4.61 2h3iA11 ARG 22 HB2 -0.08 -0.07 0.07 -0.04 1.90 1.77 2h3iA11 ARG 22 HB3 -0.06 -0.04 -0.06 -0.04 1.80 1.61 2h3iA11 ARG 22 HG2 -0.05 0.05 0.06 -0.04 1.67 1.68 2h3iA11 ARG 22 HG3 -0.08 0.01 -0.09 -0.04 1.67 1.47 2h3iA11 ARG 22 HD2 -0.05 -0.02 -0.04 -0.04 3.22 3.07 2h3iA11 ARG 22 HD3 -0.04 0.03 -0.01 -0.04 3.22 3.17 2h3iA11 PRO 23 HA -0.03 0.06 0.44 -0.51 4.44 4.40 2h3iA11 PRO 23 HB2 -0.02 0.11 0.00 -0.04 2.28 2.34 2h3iA11 PRO 23 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.02 2h3iA11 PRO 23 HG2 -0.02 -0.03 0.14 -0.04 2.03 2.07 2h3iA11 PRO 23 HG3 -0.02 0.10 0.08 -0.04 2.03 2.15 2h3iA11 PRO 23 HD2 -0.04 0.12 0.19 -0.04 3.68 3.91 2h3iA11 PRO 23 HD3 -0.04 0.16 0.18 -0.04 3.65 3.91 2h3iA11 GLY 24 H -0.03 0.10 -0.04 -0.55 8.43 7.92 2h3iA11 GLY 24 HA2 -0.03 0.30 0.89 -0.51 4.01 4.66 2h3iA11 GLY 24 HA3 -0.02 0.01 0.38 -0.51 4.01 3.86 2h3iA11 GLY 25 H -0.04 0.31 -0.43 -0.55 8.43 7.72 2h3iA11 GLY 25 HA2 -0.04 0.26 0.85 -0.51 4.01 4.56 2h3iA11 GLY 25 HA3 -0.05 -0.13 0.31 -0.51 4.01 3.63 2h3iA11 LYS 26 H -0.05 0.05 0.19 -0.55 8.42 8.06 2h3iA11 LYS 26 HA -0.04 0.28 0.82 -0.75 4.32 4.62 2h3iA11 LYS 26 HB2 -0.03 -0.04 -0.08 -0.04 1.87 1.68 2h3iA11 LYS 26 HB3 -0.03 -0.00 0.07 -0.04 1.79 1.78 2h3iA11 LYS 26 HG2 -0.03 0.10 0.07 -0.04 1.46 1.57 2h3iA11 LYS 26 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.39 2h3iA11 LYS 26 HD2 -0.03 -0.04 0.11 -0.04 1.69 1.69 2h3iA11 LYS 26 HD3 -0.03 0.05 0.13 -0.04 1.68 1.79 2h3iA11 LYS 26 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.93 2h3iA11 LYS 26 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 2h3iA11 LYS 27 H -0.08 -0.12 0.16 -0.55 8.42 7.83 2h3iA11 LYS 27 HA -0.07 0.17 0.73 -0.75 4.32 4.39 2h3iA11 LYS 27 HB2 -0.13 -0.17 0.17 -0.04 1.87 1.70 2h3iA11 LYS 27 HB3 -0.11 0.15 0.08 -0.04 1.79 1.87 2h3iA11 LYS 27 HG2 -0.06 0.09 0.04 -0.04 1.46 1.49 2h3iA11 LYS 27 HG3 -0.06 -0.15 0.06 -0.04 1.46 1.26 2h3iA11 LYS 27 HD2 -0.09 0.03 0.02 -0.04 1.69 1.61 2h3iA11 LYS 27 HD3 -0.06 0.05 0.02 -0.04 1.68 1.66 2h3iA11 LYS 27 HE2 -0.06 -0.09 0.07 -0.04 2.99 2.88 2h3iA11 LYS 27 HE3 -0.08 -0.06 0.04 -0.04 2.99 2.84 2h3iA11 GLN 28 H -0.08 0.09 0.20 -0.55 8.47 8.13 2h3iA11 GLN 28 HA -0.19 0.16 0.97 -0.75 4.36 4.54 2h3iA11 GLN 28 HB2 -0.04 -0.07 0.09 -0.04 2.15 2.09 2h3iA11 GLN 28 HB3 -0.07 0.54 0.19 -0.04 2.02 2.64 2h3iA11 GLN 28 HG2 -0.04 0.11 0.00 -0.04 2.40 2.43 2h3iA11 GLN 28 HG3 -0.07 -0.14 -0.43 -0.04 2.39 1.72 2h3iA11 GLN 28 HE21 -0.04 0.47 0.17 -0.04 6.97 7.52 2h3iA11 GLN 28 HE22 -0.03 -0.12 0.09 -0.04 7.69 7.60 2h3iA11 TYR 29 H -0.12 0.62 0.14 -0.55 8.29 8.37 2h3iA11 TYR 29 HA -0.20 -0.00 0.66 -0.75 4.56 4.26 2h3iA11 TYR 29 HB2 -0.78 0.51 0.08 -0.04 3.06 2.83 2h3iA11 TYR 29 HB3 -1.32 -0.16 -0.15 -0.04 2.98 1.31 2h3iA11 TYR 29 HD2 -0.59 0.04 -0.08 -0.04 7.15 6.48 2h3iA11 TYR 29 HE2 -0.36 -0.04 -0.04 -0.04 6.85 6.37 2h3iA11 LYS 30 H 0.94 0.14 0.17 -0.55 8.42 9.12 2h3iA11 LYS 30 HA 0.30 0.24 0.66 -0.75 4.32 4.76 2h3iA11 LYS 30 HB2 0.09 0.11 -0.21 -0.04 1.87 1.82 2h3iA11 LYS 30 HB3 0.04 -0.19 -0.00 -0.04 1.79 1.60 2h3iA11 LYS 30 HG2 0.12 -0.10 0.17 -0.04 1.46 1.62 2h3iA11 LYS 30 HG3 0.08 0.19 0.01 -0.04 1.46 1.70 2h3iA11 LYS 30 HD2 0.03 0.08 0.00 -0.04 1.69 1.76 2h3iA11 LYS 30 HD3 0.02 -0.09 0.02 -0.04 1.68 1.59 2h3iA11 LYS 30 HE2 0.03 0.02 0.03 -0.04 2.99 3.03 2h3iA11 LYS 30 HE3 0.06 -0.11 0.07 -0.04 2.99 2.97 2h3iA11 LEU 31 H 0.20 0.26 0.14 -0.55 8.37 8.42 2h3iA11 LEU 31 HA 0.20 0.06 0.39 -0.75 4.35 4.24 2h3iA11 LEU 31 HB2 0.08 0.00 0.16 -0.04 1.64 1.84 2h3iA11 LEU 31 HB3 0.07 0.03 0.03 -0.04 1.64 1.72 2h3iA11 LEU 31 HG 0.11 0.02 0.12 -0.04 1.64 1.85 2h3iA11 LEU 31 HD13 0.05 0.03 0.04 -0.04 0.93 1.00 2h3iA11 LEU 31 HD23 0.02 0.00 0.05 -0.04 0.89 0.92 2h3iA11 LYS 32 H 0.04 0.12 -0.20 -0.55 8.42 7.82 2h3iA11 LYS 32 HA 0.05 0.05 0.31 -0.75 4.32 3.98 2h3iA11 LYS 32 HB2 -0.33 -0.03 0.01 -0.04 1.87 1.48 2h3iA11 LYS 32 HB3 -0.16 0.08 -0.04 -0.04 1.79 1.62 2h3iA11 LYS 32 HG2 -0.02 0.03 0.04 -0.04 1.46 1.48 2h3iA11 LYS 32 HG3 -0.04 -0.05 0.05 -0.04 1.46 1.38 2h3iA11 LYS 32 HD2 -0.08 0.02 -0.00 -0.04 1.69 1.59 2h3iA11 LYS 32 HD3 -0.12 0.03 -0.01 -0.04 1.68 1.54 2h3iA11 LYS 32 HE2 -0.03 0.03 -0.00 -0.04 2.99 2.94 2h3iA11 LYS 32 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 2h3iA11 HIS 33 H -0.11 0.22 -0.33 -0.55 8.41 7.65 2h3iA11 HIS 33 HA 0.28 0.06 0.42 -0.75 4.63 4.64 2h3iA11 HIS 33 HB2 0.68 0.08 0.08 -0.04 3.26 4.05 2h3iA11 HIS 33 HB3 0.46 0.02 0.04 -0.04 3.20 3.67 2h3iA11 HIS 33 HD2 -0.11 0.02 -0.02 -0.04 6.97 6.82 2h3iA11 HIS 33 HE1 -0.13 0.25 0.11 -0.04 7.75 7.95 2h3iA11 ILE 34 H 0.46 0.30 -0.04 -0.55 8.25 8.42 2h3iA11 ILE 34 HA 0.10 0.05 0.40 -0.75 4.18 3.98 2h3iA11 ILE 34 HB 0.02 0.00 0.23 -0.04 1.89 2.10 2h3iA11 ILE 34 HG12 -1.19 0.03 -0.04 -0.04 1.49 0.26 2h3iA11 ILE 34 HG13 0.27 0.07 -0.04 -0.04 1.21 1.48 2h3iA11 ILE 34 HG23 -0.19 -0.01 -0.10 -0.04 0.93 0.58 2h3iA11 ILE 34 HD13 -0.57 -0.01 -0.06 -0.04 0.88 0.19 2h3iA11 VAL 35 H 0.13 0.50 0.00 -0.55 8.24 8.32 2h3iA11 VAL 35 HA 0.05 -0.01 0.38 -0.75 4.13 3.80 2h3iA11 VAL 35 HB 0.12 0.09 0.06 -0.04 2.12 2.35 2h3iA11 VAL 35 HG13 0.07 0.00 -0.09 -0.04 0.97 0.91 2h3iA11 VAL 35 HG23 0.05 -0.02 -0.01 -0.04 0.95 0.93 2h3iA11 TRP 36 H 0.35 0.52 -0.23 -0.55 7.97 8.06 2h3iA11 TRP 36 HA 0.06 0.00 0.32 -0.75 4.62 4.25 2h3iA11 TRP 36 HB2 0.08 -0.02 0.11 -0.04 3.23 3.36 2h3iA11 TRP 36 HB3 0.14 0.12 0.13 -0.04 3.23 3.59 2h3iA11 TRP 36 HD1 0.06 -0.02 0.02 -0.04 7.22 7.24 2h3iA11 TRP 36 HE1 0.07 -0.02 -0.01 -0.04 10.20 10.21 2h3iA11 TRP 36 HE3 0.18 0.17 -0.16 -0.04 7.59 7.74 2h3iA11 TRP 36 HZ2 0.09 -0.02 -0.03 -0.04 7.44 7.44 2h3iA11 TRP 36 HZ3 0.14 0.05 -0.07 -0.04 7.13 7.20 2h3iA11 TRP 36 HH2 0.10 -0.16 -0.51 -0.04 7.19 6.58 2h3iA11 ALA 37 H 0.26 0.36 -0.68 -0.55 8.40 7.80 2h3iA11 ALA 37 HA -0.33 0.09 0.71 -0.75 4.34 4.06 2h3iA11 ALA 37 HB3 0.18 0.03 0.11 -0.04 1.41 1.70 2h3iA11 SER 38 H 0.02 0.72 0.22 -0.55 8.46 8.88 2h3iA11 SER 38 HA -0.03 -0.00 0.44 -0.75 4.49 4.14 2h3iA11 SER 38 HB2 -0.01 0.05 0.13 -0.04 3.95 4.08 2h3iA11 SER 38 HB3 -0.02 -0.02 0.04 -0.04 3.93 3.88 2h3iA11 ARG 39 H -0.04 0.68 -0.26 -0.55 8.46 8.28 2h3iA11 ARG 39 HA -0.04 0.03 0.44 -0.75 4.34 4.02 2h3iA11 ARG 39 HB2 -0.01 0.12 0.05 -0.04 1.90 2.02 2h3iA11 ARG 39 HB3 -0.08 0.05 -0.08 -0.04 1.80 1.65 2h3iA11 ARG 39 HG2 -0.01 -0.02 -0.00 -0.04 1.67 1.60 2h3iA11 ARG 39 HG3 -0.03 -0.01 0.12 -0.04 1.67 1.71 2h3iA11 ARG 39 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 2h3iA11 ARG 39 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2h3iA11 GLU 40 H -0.13 0.37 -0.74 -0.55 8.60 7.55 2h3iA11 GLU 40 HA -0.10 0.15 0.80 -0.75 4.29 4.38 2h3iA11 GLU 40 HB2 -0.46 0.20 0.14 -0.04 2.09 1.92 2h3iA11 GLU 40 HB3 -0.14 0.02 0.12 -0.04 1.99 1.95 2h3iA11 GLU 40 HG2 -0.11 -0.03 0.00 -0.04 2.34 2.17 2h3iA11 GLU 40 HG3 0.33 -0.05 -0.04 -0.04 2.34 2.53 2h3iA11 LEU 41 H -0.02 0.47 0.11 -0.55 8.37 8.38 2h3iA11 LEU 41 HA 0.14 0.03 0.36 -0.75 4.35 4.12 2h3iA11 LEU 41 HB2 -0.00 0.01 0.03 -0.04 1.64 1.64 2h3iA11 LEU 41 HB3 0.02 0.05 -0.20 -0.04 1.64 1.46 2h3iA11 LEU 41 HG -0.03 0.14 -0.02 -0.04 1.64 1.69 2h3iA11 LEU 41 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.68 2h3iA11 LEU 41 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 2h3iA11 GLU 42 H -0.00 0.29 -0.27 -0.55 8.60 8.07 2h3iA11 GLU 42 HA -0.00 0.09 0.29 -0.75 4.29 3.92 2h3iA11 GLU 42 HB2 -0.02 0.09 0.03 -0.04 2.09 2.15 2h3iA11 GLU 42 HB3 -0.03 0.02 -0.12 -0.04 1.99 1.82 2h3iA11 GLU 42 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.32 2h3iA11 GLU 42 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.32 2h3iA11 ARG 43 H -0.03 0.30 -0.60 -0.55 8.46 7.57 2h3iA11 ARG 43 HA -0.09 0.08 0.61 -0.75 4.34 4.19 2h3iA11 ARG 43 HB2 -0.13 0.08 0.13 -0.04 1.90 1.94 2h3iA11 ARG 43 HB3 -0.32 -0.00 -0.02 -0.04 1.80 1.42 2h3iA11 ARG 43 HG2 -0.15 -0.03 0.08 -0.04 1.67 1.52 2h3iA11 ARG 43 HG3 -0.09 -0.02 0.03 -0.04 1.67 1.55 2h3iA11 ARG 43 HD2 -0.08 0.03 0.03 -0.04 3.22 3.16 2h3iA11 ARG 43 HD3 -0.14 0.00 0.04 -0.04 3.22 3.08 2h3iA11 PHE 44 H 0.09 0.35 -0.19 -0.55 8.34 8.04 2h3iA11 PHE 44 HA -0.03 0.12 0.63 -0.75 4.62 4.59 2h3iA11 PHE 44 HB2 -0.04 -0.00 0.15 -0.04 3.15 3.21 2h3iA11 PHE 44 HB3 -0.02 -0.04 0.19 -0.04 3.06 3.15 2h3iA11 PHE 44 HD2 -0.05 0.04 -0.13 -0.04 7.28 7.10 2h3iA11 PHE 44 HE2 -0.05 -0.02 -0.05 -0.04 7.38 7.22 2h3iA11 PHE 44 HZ -0.01 -0.07 -0.07 -0.04 7.32 7.13 2h3iA11 ALA 45 H 0.01 0.22 -0.89 -0.55 8.40 7.19 2h3iA11 ALA 45 HA 0.01 0.02 0.21 -0.75 4.34 3.83 2h3iA11 ALA 45 HB3 0.03 0.01 -0.01 -0.04 1.41 1.40 2h3iA11 VAL 46 H 0.07 0.46 -0.61 -0.55 8.24 7.61 2h3iA11 VAL 46 HA 0.02 0.11 0.88 -0.75 4.13 4.38 2h3iA11 VAL 46 HB 0.05 -0.06 -0.01 -0.04 2.12 2.06 2h3iA11 VAL 46 HG13 -0.00 -0.05 -0.15 -0.04 0.97 0.73 2h3iA11 VAL 46 HG23 0.03 0.06 -0.13 -0.04 0.95 0.87 2h3iA11 ASN 47 H 0.00 0.16 0.06 -0.55 8.53 8.21 2h3iA11 ASN 47 HA -0.00 0.19 0.42 -0.75 4.76 4.61 2h3iA11 ASN 47 HB2 -0.01 -0.02 0.10 -0.04 2.88 2.92 2h3iA11 ASN 47 HB3 -0.01 -0.09 0.04 -0.04 2.79 2.69 2h3iA11 ASN 47 HD21 -0.01 -0.02 0.00 -0.04 7.03 6.97 2h3iA11 ASN 47 HD22 -0.00 0.05 -0.04 -0.04 7.74 7.71 2h3iA11 PRO 48 HA -0.02 0.12 0.36 -0.51 4.44 4.40 2h3iA11 PRO 48 HB2 -0.02 -0.02 0.05 -0.04 2.28 2.25 2h3iA11 PRO 48 HB3 -0.02 0.15 0.16 -0.04 2.02 2.27 2h3iA11 PRO 48 HG2 -0.01 0.01 -0.02 -0.04 2.03 1.96 2h3iA11 PRO 48 HG3 -0.01 0.10 0.05 -0.04 2.03 2.13 2h3iA11 PRO 48 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 2h3iA11 PRO 48 HD3 -0.01 0.27 0.20 -0.04 3.65 4.06 2h3iA11 GLY 49 H -0.01 0.09 -0.69 -0.55 8.43 7.27 2h3iA11 GLY 49 HA2 -0.02 0.14 0.54 -0.51 4.01 4.15 2h3iA11 GLY 49 HA3 -0.02 0.09 0.24 -0.51 4.01 3.81 2h3iA11 LEU 50 H -0.02 0.43 -0.39 -0.55 8.37 7.84 2h3iA11 LEU 50 HA -0.03 0.10 0.64 -0.75 4.35 4.31 2h3iA11 LEU 50 HB2 -0.01 0.11 0.00 -0.04 1.64 1.70 2h3iA11 LEU 50 HB3 -0.01 -0.07 0.18 -0.04 1.64 1.69 2h3iA11 LEU 50 HG -0.01 -0.09 -0.02 -0.04 1.64 1.48 2h3iA11 LEU 50 HD13 -0.01 -0.03 0.04 -0.04 0.93 0.89 2h3iA11 LEU 50 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.78 2h3iA11 LEU 51 H -0.02 0.14 -0.78 -0.55 8.37 7.16 2h3iA11 LEU 51 HA 0.02 0.21 0.76 -0.75 4.35 4.58 2h3iA11 LEU 51 HB2 -0.05 0.09 -0.05 -0.04 1.64 1.59 2h3iA11 LEU 51 HB3 -0.07 -0.01 0.00 -0.04 1.64 1.52 2h3iA11 LEU 51 HG -0.03 -0.05 -0.24 -0.04 1.64 1.28 2h3iA11 LEU 51 HD13 -0.05 -0.00 -0.04 -0.04 0.93 0.80 2h3iA11 LEU 51 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.71 2h3iA11 GLU 52 H -0.03 0.13 -0.11 -0.55 8.60 8.04 2h3iA11 GLU 52 HA 0.08 0.10 0.54 -0.75 4.29 4.26 2h3iA11 GLU 52 HB2 -0.03 0.05 0.06 -0.04 2.09 2.14 2h3iA11 GLU 52 HB3 -0.02 -0.02 -0.05 -0.04 1.99 1.86 2h3iA11 GLU 52 HG2 -0.03 0.00 0.12 -0.04 2.34 2.39 2h3iA11 GLU 52 HG3 -0.06 -0.10 0.09 -0.04 2.34 2.24 2h3iA11 THR 53 H -0.11 0.06 -0.21 -0.55 8.28 7.47 2h3iA11 THR 53 HA -0.34 0.23 0.91 -0.75 4.39 4.44 2h3iA11 THR 53 HB -0.10 0.06 0.07 -0.04 4.32 4.31 2h3iA11 THR 53 HG23 -0.07 0.06 -0.03 -0.04 1.22 1.13 2h3iA11 SER 54 H -0.33 0.27 0.11 -0.55 8.46 7.96 2h3iA11 SER 54 HA 0.07 0.10 0.30 -0.75 4.49 4.20 2h3iA11 SER 54 HB2 0.04 0.05 -0.10 -0.04 3.95 3.90 2h3iA11 SER 54 HB3 0.04 0.09 0.03 -0.04 3.93 4.05 2h3iA11 GLU 55 H -0.04 0.03 -0.43 -0.55 8.60 7.62 2h3iA11 GLU 55 HA 0.05 0.12 0.37 -0.75 4.29 4.07 2h3iA11 GLU 55 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.05 2h3iA11 GLU 55 HB3 -0.01 0.03 -0.09 -0.04 1.99 1.87 2h3iA11 GLU 55 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 2h3iA11 GLU 55 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 2h3iA11 GLY 56 H -0.02 0.26 -0.31 -0.55 8.43 7.81 2h3iA11 GLY 56 HA2 -0.01 0.02 0.43 -0.51 4.01 3.94 2h3iA11 GLY 56 HA3 -0.01 0.14 0.40 -0.51 4.01 4.02 2h3iA11 CYS 57 H 0.05 0.29 -0.09 -0.55 8.50 8.20 2h3iA11 CYS 57 HA -0.00 0.02 0.42 -0.75 4.58 4.27 2h3iA11 CYS 57 HB2 0.21 0.07 0.13 -0.04 2.97 3.33 2h3iA11 CYS 57 HB3 0.07 0.01 -0.04 -0.04 2.97 2.96 2h3iA11 ARG 58 H 0.02 0.44 -0.20 -0.55 8.46 8.16 2h3iA11 ARG 58 HA -0.38 0.02 0.30 -0.75 4.34 3.53 2h3iA11 ARG 58 HB2 0.03 0.09 0.15 -0.04 1.90 2.13 2h3iA11 ARG 58 HB3 -0.03 0.05 -0.05 -0.04 1.80 1.73 2h3iA11 ARG 58 HG2 -0.29 -0.01 0.06 -0.04 1.67 1.39 2h3iA11 ARG 58 HG3 0.11 -0.01 0.01 -0.04 1.67 1.74 2h3iA11 ARG 58 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 2h3iA11 ARG 58 HD3 -0.05 0.01 -0.00 -0.04 3.22 3.14 2h3iA11 GLN 59 H -0.04 0.32 -0.69 -0.55 8.47 7.52 2h3iA11 GLN 59 HA -0.03 0.13 0.79 -0.75 4.36 4.49 2h3iA11 GLN 59 HB2 -0.02 -0.01 0.06 -0.04 2.15 2.14 2h3iA11 GLN 59 HB3 -0.02 0.15 0.17 -0.04 2.02 2.28 2h3iA11 GLN 59 HG2 -0.01 -0.00 -0.12 -0.04 2.40 2.22 2h3iA11 GLN 59 HG3 -0.01 -0.04 0.06 -0.04 2.39 2.35 2h3iA11 GLN 59 HE21 -0.01 0.00 0.02 -0.04 6.97 6.94 2h3iA11 GLN 59 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 2h3iA11 ILE 60 H -0.03 0.46 0.17 -0.55 8.25 8.31 2h3iA11 ILE 60 HA -0.03 0.05 0.48 -0.75 4.18 3.93 2h3iA11 ILE 60 HB -0.02 0.01 0.12 -0.04 1.89 1.95 2h3iA11 ILE 60 HG12 -0.02 -0.05 -0.03 -0.04 1.49 1.35 2h3iA11 ILE 60 HG13 -0.02 0.13 0.07 -0.04 1.21 1.35 2h3iA11 ILE 60 HG23 -0.04 -0.02 -0.06 -0.04 0.93 0.77 2h3iA11 ILE 60 HD13 -0.01 -0.07 -0.28 -0.04 0.88 0.48 2h3iA11 LEU 61 H -0.05 0.75 -0.19 -0.55 8.37 8.33 2h3iA11 LEU 61 HA 0.12 0.04 0.55 -0.75 4.35 4.32 2h3iA11 LEU 61 HB2 -0.12 0.12 -0.05 -0.04 1.64 1.54 2h3iA11 LEU 61 HB3 0.06 -0.01 -0.03 -0.04 1.64 1.62 2h3iA11 LEU 61 HG -0.11 -0.02 -0.14 -0.04 1.64 1.32 2h3iA11 LEU 61 HD13 -0.27 -0.00 -0.14 -0.04 0.93 0.48 2h3iA11 LEU 61 HD23 -0.49 -0.02 -0.11 -0.04 0.89 0.22 2h3iA11 GLY 62 H -0.02 0.19 -0.45 -0.55 8.43 7.61 2h3iA11 GLY 62 HA2 0.01 0.09 0.48 -0.51 4.01 4.08 2h3iA11 GLY 62 HA3 -0.01 0.10 0.33 -0.51 4.01 3.91 2h3iA11 GLN 63 H -0.01 0.24 -0.31 -0.55 8.47 7.84 2h3iA11 GLN 63 HA -0.02 0.12 0.53 -0.75 4.36 4.24 2h3iA11 GLN 63 HB2 -0.03 0.08 0.15 -0.04 2.15 2.30 2h3iA11 GLN 63 HB3 -0.04 -0.00 -0.05 -0.04 2.02 1.89 2h3iA11 GLN 63 HG2 -0.01 -0.01 0.00 -0.04 2.40 2.34 2h3iA11 GLN 63 HG3 -0.01 0.01 0.02 -0.04 2.39 2.37 2h3iA11 GLN 63 HE21 0.02 0.03 -0.01 -0.04 6.97 6.96 2h3iA11 GLN 63 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.64 2h3iA11 LEU 64 H -0.02 0.28 -0.09 -0.55 8.37 8.00 2h3iA11 LEU 64 HA -0.09 0.05 0.41 -0.75 4.35 3.97 2h3iA11 LEU 64 HB2 0.13 0.05 0.04 -0.04 1.64 1.82 2h3iA11 LEU 64 HB3 -0.06 -0.03 0.08 -0.04 1.64 1.58 2h3iA11 LEU 64 HG -0.09 0.24 0.15 -0.04 1.64 1.89 2h3iA11 LEU 64 HD13 -0.10 -0.03 -0.04 -0.04 0.93 0.72 2h3iA11 LEU 64 HD23 -0.43 -0.00 -0.03 -0.04 0.89 0.38 2h3iA11 GLN 65 H -0.03 0.24 -0.54 -0.55 8.47 7.59 2h3iA11 GLN 65 HA -0.56 -0.04 0.36 -0.75 4.36 3.36 2h3iA11 GLN 65 HB2 -0.01 0.01 0.12 -0.04 2.15 2.23 2h3iA11 GLN 65 HB3 -0.04 0.14 0.16 -0.04 2.02 2.24 2h3iA11 GLN 65 HG2 -0.07 0.07 -0.13 -0.04 2.40 2.23 2h3iA11 GLN 65 HG3 -0.12 -0.12 -0.13 -0.04 2.39 1.98 2h3iA11 GLN 65 HE21 -0.03 -0.10 -0.12 -0.04 6.97 6.67 2h3iA11 GLN 65 HE22 0.00 0.05 -0.06 -0.04 7.69 7.64 2h3iA11 PRO 66 HA -0.06 0.09 0.45 -0.51 4.44 4.41 2h3iA11 PRO 66 HB2 -0.03 -0.06 0.12 -0.04 2.28 2.27 2h3iA11 PRO 66 HB3 -0.03 0.07 0.19 -0.04 2.02 2.20 2h3iA11 PRO 66 HG2 -0.03 0.14 0.05 -0.04 2.03 2.14 2h3iA11 PRO 66 HG3 -0.03 0.02 0.16 -0.04 2.03 2.13 2h3iA11 PRO 66 HD2 -0.06 -0.08 -0.59 -0.04 3.68 2.91 2h3iA11 PRO 66 HD3 -0.05 0.16 0.16 -0.04 3.65 3.89 2h3iA11 SER 67 H -0.10 0.31 -1.06 -0.55 8.46 7.07 2h3iA11 SER 67 HA -0.03 0.08 0.86 -0.75 4.49 4.64 2h3iA11 SER 67 HB2 -0.07 0.07 0.12 -0.04 3.95 4.04 2h3iA11 SER 67 HB3 -0.02 -0.12 0.05 -0.04 3.93 3.80 2h3iA11 LEU 68 H -0.14 0.54 -0.03 -0.55 8.37 8.19 2h3iA11 LEU 68 HA -0.08 -0.04 0.27 -0.75 4.35 3.75 2h3iA11 LEU 68 HB2 -0.18 0.16 0.14 -0.04 1.64 1.73 2h3iA11 LEU 68 HB3 -0.12 -0.08 0.05 -0.04 1.64 1.44 2h3iA11 LEU 68 HG -0.48 0.22 0.08 -0.04 1.64 1.42 2h3iA11 LEU 68 HD13 -0.68 -0.03 0.03 -0.04 0.93 0.21 2h3iA11 LEU 68 HD23 -0.17 -0.04 -0.04 -0.04 0.89 0.60 2h3iA11 GLN 69 H -0.05 0.00 -0.83 -0.55 8.47 7.04 2h3iA11 GLN 69 HA -0.02 0.19 0.83 -0.75 4.36 4.61 2h3iA11 GLN 69 HB2 -0.03 -0.01 -0.04 -0.04 2.15 2.02 2h3iA11 GLN 69 HB3 -0.03 0.02 0.02 -0.04 2.02 1.99 2h3iA11 GLN 69 HG2 -0.01 0.00 -0.02 -0.04 2.40 2.32 2h3iA11 GLN 69 HG3 -0.01 0.01 -0.17 -0.04 2.39 2.18 2h3iA11 GLN 69 HE21 -0.00 0.02 0.07 -0.04 6.97 7.01 2h3iA11 GLN 69 HE22 -0.00 -0.05 0.05 -0.04 7.69 7.64 2h3iA11 THR 70 H -0.02 0.03 -0.00 -0.55 8.28 7.73 2h3iA11 THR 70 HA 0.00 0.07 0.48 -0.75 4.39 4.18 2h3iA11 THR 70 HB 0.00 -0.00 0.05 -0.04 4.32 4.34 2h3iA11 THR 70 HG23 0.01 -0.01 0.07 -0.04 1.22 1.24 2h3iA11 GLY 71 H -0.00 0.49 -0.30 -0.55 8.43 8.07 2h3iA11 GLY 71 HA2 0.04 0.10 0.81 -0.51 4.01 4.44 2h3iA11 GLY 71 HA3 0.03 -0.05 0.26 -0.51 4.01 3.75 2h3iA11 SER 72 H 0.05 0.02 0.12 -0.55 8.46 8.10 2h3iA11 SER 72 HA 0.03 0.35 0.66 -0.75 4.49 4.78 2h3iA11 SER 72 HB2 0.04 0.00 0.22 -0.04 3.95 4.17 2h3iA11 SER 72 HB3 0.04 0.14 0.11 -0.04 3.93 4.18 2h3iA11 GLU 73 H 0.05 0.22 0.17 -0.55 8.60 8.49 2h3iA11 GLU 73 HA 0.06 0.16 0.42 -0.75 4.29 4.18 2h3iA11 GLU 73 HB2 0.05 0.03 0.17 -0.04 2.09 2.29 2h3iA11 GLU 73 HB3 0.07 0.03 -0.03 -0.04 1.99 2.02 2h3iA11 GLU 73 HG2 0.04 0.03 0.03 -0.04 2.34 2.40 2h3iA11 GLU 73 HG3 0.05 -0.02 0.09 -0.04 2.34 2.42 2h3iA11 GLU 74 H 0.09 0.05 -0.41 -0.55 8.60 7.79 2h3iA11 GLU 74 HA 0.20 0.12 0.44 -0.75 4.29 4.30 2h3iA11 GLU 74 HB2 0.12 -0.05 0.06 -0.04 2.09 2.17 2h3iA11 GLU 74 HB3 0.16 0.08 -0.04 -0.04 1.99 2.15 2h3iA11 GLU 74 HG2 0.13 0.07 0.01 -0.04 2.34 2.52 2h3iA11 GLU 74 HG3 0.15 -0.00 0.00 -0.04 2.34 2.45 2h3iA11 LEU 75 H 0.10 0.24 -0.26 -0.55 8.37 7.91 2h3iA11 LEU 75 HA 0.07 0.08 0.48 -0.75 4.35 4.23 2h3iA11 LEU 75 HB2 0.07 -0.11 0.04 -0.04 1.64 1.60 2h3iA11 LEU 75 HB3 0.03 0.22 -0.13 -0.04 1.64 1.72 2h3iA11 LEU 75 HG -0.07 -0.08 0.07 -0.04 1.64 1.51 2h3iA11 LEU 75 HD13 0.02 0.01 -0.04 -0.04 0.93 0.89 2h3iA11 LEU 75 HD23 -0.06 0.06 -0.36 -0.04 0.89 0.49 2h3iA11 ARG 76 H 0.10 0.18 -0.50 -0.55 8.46 7.69 2h3iA11 ARG 76 HA 0.11 0.12 0.53 -0.75 4.34 4.35 2h3iA11 ARG 76 HB2 0.08 0.03 0.13 -0.04 1.90 2.10 2h3iA11 ARG 76 HB3 0.08 -0.03 -0.01 -0.04 1.80 1.79 2h3iA11 ARG 76 HG2 0.03 0.03 -0.02 -0.04 1.67 1.67 2h3iA11 ARG 76 HG3 0.04 0.09 -0.05 -0.04 1.67 1.71 2h3iA11 ARG 76 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.17 2h3iA11 ARG 76 HD3 0.06 -0.07 0.01 -0.04 3.22 3.18 2h3iA11 SER 77 H 0.20 0.31 -0.26 -0.55 8.46 8.16 2h3iA11 SER 77 HA 0.17 0.06 0.47 -0.75 4.49 4.43 2h3iA11 SER 77 HB2 0.47 0.14 0.14 -0.04 3.95 4.65 2h3iA11 SER 77 HB3 0.29 -0.03 0.03 -0.04 3.93 4.18 2h3iA11 LEU 78 H 0.27 0.21 -0.39 -0.55 8.37 7.92 2h3iA11 LEU 78 HA 0.35 0.08 0.51 -0.75 4.35 4.55 2h3iA11 LEU 78 HB2 0.06 0.11 0.14 -0.04 1.64 1.91 2h3iA11 LEU 78 HB3 -0.01 0.04 0.00 -0.04 1.64 1.63 2h3iA11 LEU 78 HG -0.10 -0.04 -0.00 -0.04 1.64 1.45 2h3iA11 LEU 78 HD13 -0.49 0.01 -0.01 -0.04 0.93 0.40 2h3iA11 LEU 78 HD23 -0.19 0.01 -0.04 -0.04 0.89 0.63 2h3iA11 TYR 79 H 0.19 0.43 -0.04 -0.55 8.29 8.33 2h3iA11 TYR 79 HA 0.01 0.01 0.27 -0.75 4.56 4.09 2h3iA11 TYR 79 HB2 -0.01 0.08 0.09 -0.04 3.06 3.18 2h3iA11 TYR 79 HB3 0.03 0.03 0.07 -0.04 2.98 3.07 2h3iA11 TYR 79 HD2 -0.01 -0.03 -0.08 -0.04 7.15 6.99 2h3iA11 TYR 79 HE2 -0.02 0.10 0.01 -0.04 6.85 6.89 2h3iA11 ASN 80 H 0.21 0.31 -0.53 -0.55 8.53 7.97 2h3iA11 ASN 80 HA 0.04 0.02 0.36 -0.75 4.76 4.42 2h3iA11 ASN 80 HB2 0.14 0.12 0.13 -0.04 2.88 3.22 2h3iA11 ASN 80 HB3 0.09 -0.04 0.02 -0.04 2.79 2.81 2h3iA11 ASN 80 HD21 0.05 -0.04 0.01 -0.04 7.03 7.00 2h3iA11 ASN 80 HD22 0.06 -0.04 -0.00 -0.04 7.74 7.71 2h3iA11 THR 81 H 0.19 0.38 -0.06 -0.55 8.28 8.23 2h3iA11 THR 81 HA 0.08 -0.00 0.37 -0.75 4.39 4.09 2h3iA11 THR 81 HB 0.41 0.08 0.19 -0.04 4.32 4.96 2h3iA11 THR 81 HG23 0.43 -0.01 -0.16 -0.04 1.22 1.43 2h3iA11 ILE 82 H 0.15 0.70 -0.09 -0.55 8.25 8.46 2h3iA11 ILE 82 HA 0.11 -0.06 0.29 -0.75 4.18 3.76 2h3iA11 ILE 82 HB -0.04 0.12 -0.06 -0.04 1.89 1.87 2h3iA11 ILE 82 HG12 0.04 -0.08 -0.05 -0.04 1.49 1.36 2h3iA11 ILE 82 HG13 0.11 0.10 0.03 -0.04 1.21 1.41 2h3iA11 ILE 82 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 2h3iA11 ILE 82 HD13 -0.02 -0.05 -0.23 -0.04 0.88 0.54 2h3iA11 ALA 83 H -0.10 0.57 -0.51 -0.55 8.40 7.81 2h3iA11 ALA 83 HA -0.08 -0.07 0.38 -0.75 4.34 3.81 2h3iA11 ALA 83 HB3 -0.21 0.07 0.06 -0.04 1.41 1.29 2h3iA11 VAL 84 H -0.02 0.52 -0.07 -0.55 8.24 8.12 2h3iA11 VAL 84 HA -0.04 -0.05 0.30 -0.75 4.13 3.58 2h3iA11 VAL 84 HB -0.37 0.15 0.12 -0.04 2.12 1.98 2h3iA11 VAL 84 HG13 -0.56 -0.01 -0.09 -0.04 0.97 0.27 2h3iA11 VAL 84 HG23 -0.07 -0.03 0.02 -0.04 0.95 0.82 2h3iA11 LEU 85 H 0.20 0.40 -0.38 -0.55 8.37 8.03 2h3iA11 LEU 85 HA 0.22 0.02 0.37 -0.75 4.35 4.21 2h3iA11 LEU 85 HB2 0.09 -0.04 0.04 -0.04 1.64 1.69 2h3iA11 LEU 85 HB3 0.12 0.24 0.16 -0.04 1.64 2.11 2h3iA11 LEU 85 HG 0.19 -0.04 -0.28 -0.04 1.64 1.46 2h3iA11 LEU 85 HD13 -0.35 -0.01 -0.03 -0.04 0.93 0.50 2h3iA11 LEU 85 HD23 -0.04 -0.03 0.02 -0.04 0.89 0.81 2h3iA11 TYR 86 H 0.19 0.47 -0.04 -0.55 8.29 8.35 2h3iA11 TYR 86 HA 0.10 -0.06 0.37 -0.75 4.56 4.22 2h3iA11 TYR 86 HB2 0.01 -0.05 0.08 -0.04 3.06 3.06 2h3iA11 TYR 86 HB3 -0.01 0.21 0.17 -0.04 2.98 3.31 2h3iA11 TYR 86 HD2 0.01 0.02 -0.00 -0.04 7.15 7.14 2h3iA11 TYR 86 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 2h3iA11 CYS 87 H 0.08 0.56 -0.18 -0.55 8.50 8.40 2h3iA11 CYS 87 HA -0.24 -0.01 0.38 -0.75 4.58 3.96 2h3iA11 CYS 87 HB2 -0.00 0.11 0.06 -0.04 2.97 3.10 2h3iA11 CYS 87 HB3 -0.04 0.10 -0.06 -0.04 2.97 2.93 2h3iA11 VAL 88 H -0.02 0.37 -0.41 -0.55 8.24 7.63 2h3iA11 VAL 88 HA -0.04 0.09 0.43 -0.75 4.13 3.87 2h3iA11 VAL 88 HB -0.05 0.12 0.21 -0.04 2.12 2.37 2h3iA11 VAL 88 HG13 -0.06 -0.04 -0.05 -0.04 0.97 0.78 2h3iA11 VAL 88 HG23 0.06 -0.03 -0.13 -0.04 0.95 0.80 2h3iA11 HIS 89 H -0.05 0.55 -0.18 -0.55 8.41 8.19 2h3iA11 HIS 89 HA -0.03 0.02 0.58 -0.75 4.63 4.46 2h3iA11 HIS 89 HB2 -0.05 0.18 0.15 -0.04 3.26 3.50 2h3iA11 HIS 89 HB3 -0.04 -0.15 0.03 -0.04 3.20 3.00 2h3iA11 HIS 89 HD2 0.01 -0.01 -0.35 -0.04 6.97 6.58 2h3iA11 HIS 89 HE1 -0.04 -0.15 0.07 -0.04 7.75 7.58 2h3iA11 GLN 90 H -0.14 0.46 -0.11 -0.55 8.47 8.14 2h3iA11 GLN 90 HA -0.07 0.08 0.57 -0.75 4.36 4.19 2h3iA11 GLN 90 HB2 -0.41 0.11 0.12 -0.04 2.15 1.94 2h3iA11 GLN 90 HB3 -0.16 0.00 0.13 -0.04 2.02 1.95 2h3iA11 GLN 90 HG2 -0.11 -0.04 0.00 -0.04 2.40 2.21 2h3iA11 GLN 90 HG3 -0.35 -0.00 -0.01 -0.04 2.39 1.99 2h3iA11 GLN 90 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 2h3iA11 GLN 90 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.65 2h3iA11 ARG 91 H -0.03 0.17 -1.07 -0.55 8.46 6.98 2h3iA11 ARG 91 HA -0.02 0.05 0.19 -0.75 4.34 3.81 2h3iA11 ARG 91 HB2 -0.01 -0.05 -0.25 -0.04 1.90 1.55 2h3iA11 ARG 91 HB3 -0.02 0.13 0.15 -0.04 1.80 2.02 2h3iA11 ARG 91 HG2 -0.01 -0.03 0.11 -0.04 1.67 1.71 2h3iA11 ARG 91 HG3 -0.01 -0.00 0.08 -0.04 1.67 1.70 2h3iA11 ARG 91 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 2h3iA11 ARG 91 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.17 2h3iA11 ILE 92 H -0.06 0.45 -0.29 -0.55 8.25 7.80 2h3iA11 ILE 92 HA -0.03 0.07 0.72 -0.75 4.18 4.19 2h3iA11 ILE 92 HB -0.07 -0.06 0.14 -0.04 1.89 1.86 2h3iA11 ILE 92 HG12 -0.06 0.04 -0.11 -0.04 1.49 1.33 2h3iA11 ILE 92 HG13 -0.11 -0.05 -0.21 -0.04 1.21 0.80 2h3iA11 ILE 92 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.72 2h3iA11 ILE 92 HD13 -0.13 -0.03 -0.03 -0.04 0.88 0.65 2h3iA11 ASP 93 H -0.02 0.20 0.12 -0.55 8.40 8.16 2h3iA11 ASP 93 HA -0.02 0.13 0.79 -0.75 4.63 4.77 2h3iA11 ASP 93 HB2 -0.01 -0.02 0.14 -0.04 2.71 2.78 2h3iA11 ASP 93 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.67 2h3iA11 VAL 94 H -0.02 0.19 0.11 -0.55 8.24 7.97 2h3iA11 VAL 94 HA -0.01 0.21 0.77 -0.75 4.13 4.34 2h3iA11 VAL 94 HB -0.01 -0.25 -0.00 -0.04 2.12 1.82 2h3iA11 VAL 94 HG13 -0.01 0.05 -0.33 -0.04 0.97 0.64 2h3iA11 VAL 94 HG23 -0.02 0.04 -0.11 -0.04 0.95 0.82 2h3iA11 LYS 95 H -0.01 0.08 0.14 -0.55 8.42 8.08 2h3iA11 LYS 95 HA -0.02 0.25 0.73 -0.75 4.32 4.53 2h3iA11 LYS 95 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.91 2h3iA11 LYS 95 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.72 2h3iA11 LYS 95 HG2 -0.01 0.01 0.07 -0.04 1.46 1.49 2h3iA11 LYS 95 HG3 -0.02 0.06 0.14 -0.04 1.46 1.60 2h3iA11 LYS 95 HD2 -0.01 0.05 -0.05 -0.04 1.69 1.64 2h3iA11 LYS 95 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 2h3iA11 LYS 95 HE2 -0.01 0.01 0.03 -0.04 2.99 2.97 2h3iA11 LYS 95 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 2h3iA11 ASP 96 H -0.01 0.08 -0.04 -0.55 8.40 7.88 2h3iA11 ASP 96 HA -0.04 0.15 0.14 -0.75 4.63 4.12 2h3iA11 ASP 96 HB2 -0.04 -0.18 -0.30 -0.04 2.71 2.14 2h3iA11 ASP 96 HB3 -0.04 0.48 0.18 -0.04 2.70 3.27 2h3iA11 THR 97 H -0.05 0.33 -0.28 -0.55 8.28 7.73 2h3iA11 THR 97 HA 0.04 0.11 0.37 -0.75 4.39 4.16 2h3iA11 THR 97 HB -0.04 0.13 0.09 -0.04 4.32 4.46 2h3iA11 THR 97 HG23 0.05 -0.02 0.03 -0.04 1.22 1.25 2h3iA11 LYS 98 H -0.01 0.00 -0.69 -0.55 8.42 7.17 2h3iA11 LYS 98 HA 0.01 0.22 0.63 -0.75 4.32 4.43 2h3iA11 LYS 98 HB2 -0.01 0.06 0.00 -0.04 1.87 1.89 2h3iA11 LYS 98 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.71 2h3iA11 LYS 98 HG2 0.01 0.00 -0.28 -0.04 1.46 1.15 2h3iA11 LYS 98 HG3 0.01 0.03 -0.05 -0.04 1.46 1.41 2h3iA11 LYS 98 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 2h3iA11 LYS 98 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.60 2h3iA11 LYS 98 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 2h3iA11 LYS 98 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 2h3iA11 GLU 99 H -0.00 0.11 -0.05 -0.55 8.60 8.11 2h3iA11 GLU 99 HA 0.01 0.11 0.36 -0.75 4.29 4.02 2h3iA11 GLU 99 HB2 -0.00 -0.14 0.15 -0.04 2.09 2.05 2h3iA11 GLU 99 HB3 0.00 0.09 0.07 -0.04 1.99 2.11 2h3iA11 GLU 99 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 2h3iA11 GLU 99 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 2h3iA11 ALA 100 H 0.01 0.09 -0.85 -0.55 8.40 7.10 2h3iA11 ALA 100 HA 0.01 0.16 0.55 -0.75 4.34 4.31 2h3iA11 ALA 100 HB3 -0.00 0.11 -0.04 -0.04 1.41 1.43 2h3iA11 LEU 101 H 0.02 0.27 -0.18 -0.55 8.37 7.93 2h3iA11 LEU 101 HA -0.01 0.11 0.45 -0.75 4.35 4.15 2h3iA11 LEU 101 HB2 0.03 0.16 0.21 -0.04 1.64 2.00 2h3iA11 LEU 101 HB3 0.05 0.01 0.12 -0.04 1.64 1.79 2h3iA11 LEU 101 HG 0.13 -0.00 0.01 -0.04 1.64 1.74 2h3iA11 LEU 101 HD13 0.20 -0.01 -0.12 -0.04 0.93 0.95 2h3iA11 LEU 101 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.74 2h3iA11 ASP 102 H 0.03 0.51 -0.17 -0.55 8.40 8.22 2h3iA11 ASP 102 HA 0.05 0.10 0.51 -0.75 4.63 4.54 2h3iA11 ASP 102 HB2 0.03 0.13 0.06 -0.04 2.71 2.88 2h3iA11 ASP 102 HB3 0.03 0.01 -0.11 -0.04 2.70 2.59 2h3iA11 LYS 103 H 0.03 0.26 -0.38 -0.55 8.42 7.78 2h3iA11 LYS 103 HA 0.04 0.01 0.32 -0.75 4.32 3.94 2h3iA11 LYS 103 HB2 0.03 0.15 0.18 -0.04 1.87 2.20 2h3iA11 LYS 103 HB3 0.04 -0.02 -0.02 -0.04 1.79 1.75 2h3iA11 LYS 103 HG2 0.02 -0.06 0.11 -0.04 1.46 1.49 2h3iA11 LYS 103 HG3 0.01 -0.02 0.05 -0.04 1.46 1.47 2h3iA11 LYS 103 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2h3iA11 LYS 103 HD3 0.03 -0.02 0.09 -0.04 1.68 1.74 2h3iA11 LYS 103 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 2h3iA11 LYS 103 HE3 0.01 -0.02 0.01 -0.04 2.99 2.96 2h3iA11 ILE 104 H 0.06 0.14 -0.88 -0.55 8.25 7.02 2h3iA11 ILE 104 HA 0.10 0.14 0.72 -0.75 4.18 4.38 2h3iA11 ILE 104 HB 0.02 0.10 0.04 -0.04 1.89 2.02 2h3iA11 ILE 104 HG12 0.31 -0.04 -0.08 -0.04 1.49 1.64 2h3iA11 ILE 104 HG13 0.12 0.00 -0.16 -0.04 1.21 1.14 2h3iA11 ILE 104 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.73 2h3iA11 ILE 104 HD13 0.10 -0.02 -0.03 -0.04 0.88 0.89 2h3iA11 GLU 105 H 0.09 0.42 -0.02 -0.55 8.60 8.55 2h3iA11 GLU 105 HA 0.12 0.08 0.30 -0.75 4.29 4.04 2h3iA11 GLU 105 HB2 0.14 0.24 0.19 -0.04 2.09 2.62 2h3iA11 GLU 105 HB3 0.07 -0.04 0.04 -0.04 1.99 2.02 2h3iA11 GLU 105 HG2 0.04 -0.01 0.00 -0.04 2.34 2.33 2h3iA11 GLU 105 HG3 0.10 0.02 0.01 -0.04 2.34 2.42 2h3iA11 GLU 106 H 0.05 0.54 -0.36 -0.55 8.60 8.29 2h3iA11 GLU 106 HA 0.03 0.06 0.47 -0.75 4.29 4.10 2h3iA11 GLU 106 HB2 0.03 0.26 0.05 -0.04 2.09 2.39 2h3iA11 GLU 106 HB3 0.03 0.02 -0.10 -0.04 1.99 1.90 2h3iA11 GLU 106 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 2h3iA11 GLU 106 HG3 0.02 -0.02 -0.04 -0.04 2.34 2.26 2h3iA11 GLU 107 H 0.05 0.25 -0.26 -0.55 8.60 8.09 2h3iA11 GLU 107 HA 0.03 0.02 0.38 -0.75 4.29 3.97 2h3iA11 GLU 107 HB2 0.06 0.16 0.20 -0.04 2.09 2.48 2h3iA11 GLU 107 HB3 0.05 -0.00 -0.03 -0.04 1.99 1.97 2h3iA11 GLU 107 HG2 0.07 -0.01 0.05 -0.04 2.34 2.41 2h3iA11 GLU 107 HG3 0.04 -0.04 0.10 -0.04 2.34 2.39 2h3iA11 GLN 108 H 0.04 0.34 -0.68 -0.55 8.47 7.62 2h3iA11 GLN 108 HA 0.02 0.12 0.82 -0.75 4.36 4.56 2h3iA11 GLN 108 HB2 0.04 0.12 -0.02 -0.04 2.15 2.25 2h3iA11 GLN 108 HB3 0.02 -0.02 0.10 -0.04 2.02 2.08 2h3iA11 GLN 108 HG2 0.01 -0.01 -0.33 -0.04 2.40 2.03 2h3iA11 GLN 108 HG3 -0.00 0.01 -0.09 -0.04 2.39 2.27 2h3iA11 GLN 108 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 2h3iA11 GLN 108 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.62 2h3iA11 ASN 109 H 0.02 0.49 -0.41 -0.55 8.53 8.08 2h3iA11 ASN 109 HA 0.01 0.13 0.50 -0.75 4.76 4.65 2h3iA11 ASN 109 HB2 0.02 0.09 0.30 -0.04 2.88 3.26 2h3iA11 ASN 109 HB3 0.01 -0.05 0.08 -0.04 2.79 2.80 2h3iA11 ASN 109 HD21 0.02 0.17 -0.04 -0.04 7.03 7.13 2h3iA11 ASN 109 HD22 0.01 -0.06 -0.02 -0.04 7.74 7.63 2h3iA11 LYS 110 H 0.01 0.22 -0.14 -0.55 8.42 7.96 2h3iA11 LYS 110 HA 0.00 0.06 0.43 -0.75 4.32 4.06 2h3iA11 LYS 110 HB2 0.01 0.06 -0.01 -0.04 1.87 1.88 2h3iA11 LYS 110 HB3 0.00 0.00 0.07 -0.04 1.79 1.82 2h3iA11 LYS 110 HG2 0.01 0.03 0.06 -0.04 1.46 1.52 2h3iA11 LYS 110 HG3 0.01 0.03 0.03 -0.04 1.46 1.48 2h3iA11 LYS 110 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 2h3iA11 LYS 110 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2h3iA11 LYS 110 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2h3iA11 LYS 110 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 2h3iA11 SER 111 H 0.00 0.17 -0.69 -0.55 8.46 7.40 2h3iA11 SER 111 HA -0.00 0.13 0.64 -0.75 4.49 4.50 2h3iA11 SER 111 HB2 0.00 0.05 0.04 -0.04 3.95 4.00 2h3iA11 SER 111 HB3 -0.01 0.04 0.17 -0.04 3.93 4.09 2h3iA11 LYS 112 H -0.00 0.16 -0.65 -0.55 8.42 7.38 2h3iA11 LYS 112 HA -0.02 0.24 0.86 -0.75 4.32 4.65 2h3iA11 LYS 112 HB2 -0.01 0.12 0.07 -0.04 1.87 2.01 2h3iA11 LYS 112 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.69 2h3iA11 LYS 112 HG2 -0.04 0.03 0.01 -0.04 1.46 1.42 2h3iA11 LYS 112 HG3 -0.03 0.02 -0.04 -0.04 1.46 1.37 2h3iA11 LYS 112 HD2 -0.02 -0.03 -0.08 -0.04 1.69 1.52 2h3iA11 LYS 112 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.51 2h3iA11 LYS 112 HE2 -0.08 0.02 -0.04 -0.04 2.99 2.85 2h3iA11 LYS 112 HE3 -0.06 0.01 -0.04 -0.04 2.99 2.86 2h3iA11 LYS 113 H -0.01 0.22 0.08 -0.55 8.42 8.16 2h3iA11 LYS 113 HA -0.01 0.15 0.53 -0.75 4.32 4.24 2h3iA11 LYS 113 HB2 -0.00 0.00 0.08 -0.04 1.87 1.91 2h3iA11 LYS 113 HB3 -0.00 0.03 0.10 -0.04 1.79 1.88 2h3iA11 LYS 113 HG2 -0.00 -0.05 0.11 -0.04 1.46 1.48 2h3iA11 LYS 113 HG3 -0.00 -0.01 -0.05 -0.04 1.46 1.36 2h3iA11 LYS 113 HD2 -0.00 0.05 0.06 -0.04 1.69 1.76 2h3iA11 LYS 113 HD3 0.00 -0.00 0.08 -0.04 1.68 1.72 2h3iA11 LYS 113 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 2h3iA11 LYS 113 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2h3iA11 LYS 114 H -0.01 0.14 -0.26 -0.55 8.42 7.74 2h3iA11 LYS 114 HA -0.00 0.17 0.69 -0.75 4.32 4.42 2h3iA11 LYS 114 HB2 -0.00 0.11 0.11 -0.04 1.87 2.05 2h3iA11 LYS 114 HB3 -0.00 -0.00 0.20 -0.04 1.79 1.94 2h3iA11 LYS 114 HG2 -0.00 -0.03 -0.12 -0.04 1.46 1.26 2h3iA11 LYS 114 HG3 -0.00 0.04 0.04 -0.04 1.46 1.49 2h3iA11 LYS 114 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 2h3iA11 LYS 114 HD3 -0.00 -0.00 0.05 -0.04 1.68 1.68 2h3iA11 LYS 114 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2h3iA11 LYS 114 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 2h3iA11 ALA 115 H -0.01 0.26 -0.90 -0.55 8.40 7.21 2h3iA11 ALA 115 HA -0.01 0.08 0.55 -0.75 4.34 4.21 2h3iA11 ALA 115 HB3 -0.01 0.05 -0.05 -0.04 1.41 1.35 2h3iA11 GLN 116 H -0.01 0.20 -0.14 -0.55 8.47 7.97 2h3iA11 GLN 116 HA -0.01 0.21 0.91 -0.75 4.36 4.72 2h3iA11 GLN 116 HB2 -0.01 0.00 0.16 -0.04 2.15 2.26 2h3iA11 GLN 116 HB3 -0.02 0.15 -0.01 -0.04 2.02 2.11 2h3iA11 GLN 116 HG2 -0.01 0.06 0.09 -0.04 2.40 2.50 2h3iA11 GLN 116 HG3 -0.01 -0.03 0.00 -0.04 2.39 2.31 2h3iA11 GLN 116 HE21 -0.01 -0.01 -0.07 -0.04 6.97 6.84 2h3iA11 GLN 116 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.66 2h3iA11 GLN 117 H -0.01 0.19 -0.20 -0.55 8.47 7.90 2h3iA11 GLN 117 HA -0.00 0.20 0.60 -0.75 4.36 4.40 2h3iA11 GLN 117 HB2 -0.00 0.02 0.00 -0.04 2.15 2.12 2h3iA11 GLN 117 HB3 -0.00 0.02 -0.01 -0.04 2.02 1.99 2h3iA11 GLN 117 HG2 -0.00 -0.01 0.06 -0.04 2.40 2.40 2h3iA11 GLN 117 HG3 -0.00 0.02 0.01 -0.04 2.39 2.38 2h3iA11 GLN 117 HE21 -0.00 0.00 -0.03 -0.04 6.97 6.90 2h3iA11 GLN 117 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 2h3iA11 ALA 118 H -0.01 0.10 -0.05 -0.55 8.40 7.90 2h3iA11 ALA 118 HA -0.00 0.11 0.49 -0.75 4.34 4.19 2h3iA11 ALA 118 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 2h3iA11 ALA 119 H -0.01 0.05 -0.51 -0.55 8.40 7.38 2h3iA11 ALA 119 HA -0.00 0.20 0.64 -0.75 4.34 4.42 2h3iA11 ALA 119 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 2h3iA11 ALA 120 H -0.00 0.16 -0.72 -0.55 8.40 7.29 2h3iA11 ALA 120 HA -0.00 0.21 0.91 -0.75 4.34 4.70 2h3iA11 ALA 120 HB3 -0.00 0.07 0.04 -0.04 1.41 1.48 2h3iA11 ASP 121 H -0.00 0.11 -0.01 -0.55 8.40 7.95 2h3iA11 ASP 121 HA -0.00 0.11 0.53 -0.75 4.63 4.52 2h3iA11 ASP 121 HB2 -0.00 0.03 0.21 -0.04 2.71 2.91 2h3iA11 ASP 121 HB3 -0.00 -0.00 0.17 -0.04 2.70 2.83 2h3iA11 THR 122 H -0.00 0.60 0.04 -0.55 8.28 8.37 2h3iA11 THR 122 HA -0.00 0.14 0.81 -0.75 4.39 4.59 2h3iA11 THR 122 HB -0.00 -0.05 -0.06 -0.04 4.32 4.16 2h3iA11 THR 122 HG23 -0.00 0.04 -0.28 -0.04 1.22 0.93 2h3iA11 GLY 123 H -0.00 0.19 0.02 -0.55 8.43 8.09 2h3iA11 GLY 123 HA2 -0.00 0.13 0.72 -0.51 4.01 4.35 2h3iA11 GLY 123 HA3 -0.00 0.02 0.29 -0.51 4.01 3.82 2h3iA11 ASN 124 H -0.00 0.27 0.08 -0.55 8.53 8.33 2h3iA11 ASN 124 HA -0.00 0.10 0.77 -0.75 4.76 4.88 2h3iA11 ASN 124 HB2 -0.00 -0.05 -0.05 -0.04 2.88 2.73 2h3iA11 ASN 124 HB3 -0.00 0.09 -0.04 -0.04 2.79 2.80 2h3iA11 ASN 124 HD21 -0.00 0.04 0.06 -0.04 7.03 7.09 2h3iA11 ASN 124 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.72 2h3iA11 ASN 125 H -0.00 0.13 0.14 -0.55 8.53 8.25 2h3iA11 ASN 125 HA -0.00 0.21 0.90 -0.75 4.76 5.12 2h3iA11 ASN 125 HB2 -0.00 -0.02 0.02 -0.04 2.88 2.83 2h3iA11 ASN 125 HB3 -0.00 0.03 -0.02 -0.04 2.79 2.76 2h3iA11 ASN 125 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.97 2h3iA11 ASN 125 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 2h3iA11 SER 126 H -0.00 0.22 0.20 -0.55 8.46 8.33 2h3iA11 SER 126 HA -0.01 0.16 0.78 -0.75 4.49 4.68 2h3iA11 SER 126 HB2 -0.01 0.05 0.08 -0.04 3.95 4.03 2h3iA11 SER 126 HB3 -0.01 0.07 -0.14 -0.04 3.93 3.81 2h3iA11 GLN 127 H -0.01 0.21 0.13 -0.55 8.47 8.26 2h3iA11 GLN 127 HA -0.00 0.18 0.74 -0.75 4.36 4.51 2h3iA11 GLN 127 HB2 -0.00 -0.07 0.16 -0.04 2.15 2.20 2h3iA11 GLN 127 HB3 -0.00 0.03 -0.19 -0.04 2.02 1.81 2h3iA11 GLN 127 HG2 -0.01 -0.05 -0.16 -0.04 2.40 2.14 2h3iA11 GLN 127 HG3 -0.00 0.17 -0.18 -0.04 2.39 2.33 2h3iA11 GLN 127 HE21 -0.01 -0.01 -0.09 -0.04 6.97 6.82 2h3iA11 GLN 127 HE22 -0.00 0.01 -0.06 -0.04 7.69 7.59 2h3iA11 VAL 128 H -0.00 0.13 0.14 -0.55 8.24 7.96 2h3iA11 VAL 128 HA -0.00 0.10 0.64 -0.75 4.13 4.11 2h3iA11 VAL 128 HB 0.00 -0.00 0.17 -0.04 2.12 2.25 2h3iA11 VAL 128 HG13 0.00 -0.00 -0.03 -0.04 0.97 0.90 2h3iA11 VAL 128 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 2h3iA11 SER 129 H -0.00 0.30 0.28 -0.55 8.46 8.48 2h3iA11 SER 129 HA -0.00 0.04 0.42 -0.75 4.49 4.19 2h3iA11 SER 129 HB2 -0.01 -0.05 -0.51 -0.04 3.95 3.34 2h3iA11 SER 129 HB3 -0.01 0.08 -0.10 -0.04 3.93 3.86 2h3iA11 GLN 130 H -0.00 0.19 0.15 -0.55 8.47 8.26 2h3iA11 GLN 130 HA -0.00 0.17 0.96 -0.75 4.36 4.72 2h3iA11 GLN 130 HB2 0.04 -0.11 0.04 -0.04 2.15 2.07 2h3iA11 GLN 130 HB3 0.02 0.02 0.01 -0.04 2.02 2.03 2h3iA11 GLN 130 HG2 0.01 -0.04 0.04 -0.04 2.40 2.38 2h3iA11 GLN 130 HG3 0.01 0.09 0.01 -0.04 2.39 2.45 2h3iA11 GLN 130 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.92 2h3iA11 GLN 130 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 2h3iA11 ASN 131 H -0.06 0.07 0.17 -0.55 8.53 8.16 2h3iA11 ASN 131 HA -0.14 0.20 0.69 -0.75 4.76 4.75 2h3iA11 ASN 131 HB2 -0.21 -0.01 0.11 -0.04 2.88 2.73 2h3iA11 ASN 131 HB3 -0.73 -0.01 -0.01 -0.04 2.79 2.00 2h3iA11 ASN 131 HD21 -0.32 0.01 0.02 -0.04 7.03 6.71 2h3iA11 ASN 131 HD22 -0.16 -0.00 0.03 -0.04 7.74 7.56 2h3iA11 TYR 132 H -0.03 -0.07 -0.00 -0.55 8.29 7.63 2h3iA11 TYR 132 HA 0.00 0.27 0.62 -0.75 4.56 4.69 2h3iA11 TYR 132 HB2 0.00 -0.01 0.08 -0.04 3.06 3.09 2h3iA11 TYR 132 HB3 0.00 0.05 0.06 -0.04 2.98 3.05 2h3iA11 TYR 132 HD2 0.00 0.01 0.00 -0.04 7.15 7.13 2h3iA11 TYR 132 HE2 0.00 0.02 -0.02 -0.04 6.85 6.81