============================================================================= 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. HIS 26 0.900 73.073 14.799 53.360 -99.200 -91.000 TYR 29 0.840 73.590 22.917 48.367 -99.200 -91.000 TYR 31 0.840 79.803 18.930 56.126 -99.200 -91.000 PHE 44 1.000 68.441 16.788 69.279 -99.200 -91.000 PHE 59 1.000 48.462 6.841 77.226 -99.200 -91.000 HIS 60 0.900 45.188 9.844 73.729 -99.200 -91.000 HIS 62 0.900 46.781 0.383 69.225 -99.200 -91.000 HIS 98 0.900 60.833 19.243 45.702 -99.200 -91.000 TYR 129 0.840 57.297 21.782 68.041 -99.200 -91.000 HIS 132 0.900 53.069 26.879 60.196 -99.200 -91.000 PHE 145 1.000 54.934 9.837 59.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a11A1 ILE 2 HA -0.31 0.02 0.02 -0.75 4.18 3.16 2a11A1 ILE 2 HB -0.07 -0.03 0.05 -0.04 1.89 1.81 2a11A1 ILE 2 HG12 -0.24 -0.00 -0.03 -0.04 1.49 1.18 2a11A1 ILE 2 HG13 -0.10 -0.03 0.03 -0.04 1.21 1.06 2a11A1 ILE 2 HG23 -0.08 -0.21 0.12 -0.04 0.93 0.71 2a11A1 ILE 2 HD13 -0.08 0.03 0.07 -0.04 0.88 0.86 2a11A1 ARG 3 H -0.06 0.11 0.02 -0.55 8.46 7.98 2a11A1 ARG 3 HA 0.00 0.01 0.34 -0.75 4.34 3.94 2a11A1 ARG 3 HB2 -0.01 0.01 0.01 -0.04 1.90 1.86 2a11A1 ARG 3 HB3 0.01 -0.05 0.06 -0.04 1.80 1.78 2a11A1 ARG 3 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.61 2a11A1 ARG 3 HG3 0.01 -0.02 -0.04 -0.04 1.67 1.57 2a11A1 ARG 3 HD2 0.00 0.02 0.05 -0.04 3.22 3.25 2a11A1 ARG 3 HD3 -0.00 0.01 0.04 -0.04 3.22 3.23 2a11A1 SER 4 H 0.03 0.16 0.26 -0.55 8.46 8.36 2a11A1 SER 4 HA 0.04 -0.05 0.53 -0.75 4.49 4.26 2a11A1 SER 4 HB2 0.03 0.00 0.17 -0.04 3.95 4.10 2a11A1 SER 4 HB3 0.04 0.11 0.21 -0.04 3.93 4.25 2a11A1 ARG 5 H 0.04 0.11 0.23 -0.55 8.46 8.28 2a11A1 ARG 5 HA -0.02 0.24 0.67 -0.75 4.34 4.48 2a11A1 ARG 5 HB2 -0.00 -0.03 0.10 -0.04 1.90 1.92 2a11A1 ARG 5 HB3 -0.06 -0.05 0.15 -0.04 1.80 1.80 2a11A1 ARG 5 HG2 0.08 0.05 -0.08 -0.04 1.67 1.68 2a11A1 ARG 5 HG3 0.08 0.23 -0.02 -0.04 1.67 1.92 2a11A1 ARG 5 HD2 0.01 -0.06 0.00 -0.04 3.22 3.13 2a11A1 ARG 5 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.08 2a11A1 GLN 6 H 0.02 0.11 -0.22 -0.55 8.47 7.83 2a11A1 GLN 6 HA -0.01 0.08 0.44 -0.75 4.36 4.10 2a11A1 GLN 6 HB2 0.01 -0.03 0.09 -0.04 2.15 2.18 2a11A1 GLN 6 HB3 0.01 0.08 0.04 -0.04 2.02 2.10 2a11A1 GLN 6 HG2 0.00 0.03 -0.03 -0.04 2.40 2.36 2a11A1 GLN 6 HG3 -0.00 0.01 -0.12 -0.04 2.39 2.24 2a11A1 GLN 6 HE21 -0.00 0.01 -0.04 -0.04 6.97 6.90 2a11A1 GLN 6 HE22 -0.00 0.04 -0.06 -0.04 7.69 7.62 2a11A1 PRO 7 HA -0.00 0.09 0.40 -0.51 4.44 4.42 2a11A1 PRO 7 HB2 0.03 -0.02 0.01 -0.04 2.28 2.27 2a11A1 PRO 7 HB3 0.03 0.03 0.10 -0.04 2.02 2.13 2a11A1 PRO 7 HG2 0.08 0.07 -0.05 -0.04 2.03 2.08 2a11A1 PRO 7 HG3 0.09 0.14 0.04 -0.04 2.03 2.26 2a11A1 PRO 7 HD2 0.04 0.01 -0.33 -0.04 3.68 3.36 2a11A1 PRO 7 HD3 0.03 0.09 0.05 -0.04 3.65 3.78 2a11A1 LEU 8 H -0.10 0.17 -0.75 -0.55 8.37 7.14 2a11A1 LEU 8 HA -0.11 0.11 0.50 -0.75 4.35 4.10 2a11A1 LEU 8 HB2 -0.48 -0.00 0.03 -0.04 1.64 1.15 2a11A1 LEU 8 HB3 -0.20 0.07 0.03 -0.04 1.64 1.49 2a11A1 LEU 8 HG -0.40 0.02 -0.08 -0.04 1.64 1.14 2a11A1 LEU 8 HD13 -0.30 0.00 -0.07 -0.04 0.93 0.53 2a11A1 LEU 8 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.68 2a11A1 LEU 9 H -0.06 0.56 0.15 -0.55 8.37 8.47 2a11A1 LEU 9 HA -0.02 -0.01 0.37 -0.75 4.35 3.93 2a11A1 LEU 9 HB2 -0.02 0.00 0.17 -0.04 1.64 1.76 2a11A1 LEU 9 HB3 -0.00 0.09 0.13 -0.04 1.64 1.82 2a11A1 LEU 9 HG -0.03 0.07 0.07 -0.04 1.64 1.72 2a11A1 LEU 9 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.87 2a11A1 LEU 9 HD23 0.00 -0.02 0.04 -0.04 0.89 0.86 2a11A1 ASP 10 H -0.03 0.28 -0.71 -0.55 8.40 7.39 2a11A1 ASP 10 HA -0.01 0.06 0.51 -0.75 4.63 4.44 2a11A1 ASP 10 HB2 -0.01 0.03 0.10 -0.04 2.71 2.78 2a11A1 ASP 10 HB3 -0.01 -0.00 -0.04 -0.04 2.70 2.60 2a11A1 ALA 11 H -0.02 0.38 -0.00 -0.55 8.40 8.21 2a11A1 ALA 11 HA -0.01 0.01 0.43 -0.75 4.34 4.01 2a11A1 ALA 11 HB3 -0.02 0.01 0.17 -0.04 1.41 1.53 2a11A1 LEU 12 H -0.02 0.50 -0.20 -0.55 8.37 8.11 2a11A1 LEU 12 HA 0.01 0.00 0.32 -0.75 4.35 3.93 2a11A1 LEU 12 HB2 -0.00 0.09 0.04 -0.04 1.64 1.72 2a11A1 LEU 12 HB3 0.02 -0.12 -0.12 -0.04 1.64 1.38 2a11A1 LEU 12 HG 0.03 -0.05 -0.06 -0.04 1.64 1.52 2a11A1 LEU 12 HD13 -0.01 0.03 -0.06 -0.04 0.93 0.85 2a11A1 LEU 12 HD23 -0.00 -0.03 -0.14 -0.04 0.89 0.68 2a11A1 GLY 13 H -0.01 0.31 -0.39 -0.55 8.43 7.80 2a11A1 GLY 13 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 2a11A1 GLY 13 HA3 -0.01 0.08 0.61 -0.51 4.01 4.18 2a11A1 VAL 14 H 0.01 0.12 -0.16 -0.55 8.24 7.65 2a11A1 VAL 14 HA -0.06 0.20 0.88 -0.75 4.13 4.39 2a11A1 VAL 14 HB -0.09 -0.10 0.12 -0.04 2.12 2.02 2a11A1 VAL 14 HG13 -0.06 0.03 -0.24 -0.04 0.97 0.65 2a11A1 VAL 14 HG23 0.13 -0.02 -0.28 -0.04 0.95 0.74 2a11A1 ASP 15 H 0.10 0.20 0.14 -0.55 8.40 8.29 2a11A1 ASP 15 HA 0.05 0.21 1.01 -0.75 4.63 5.15 2a11A1 ASP 15 HB2 0.03 0.05 -0.10 -0.04 2.71 2.64 2a11A1 ASP 15 HB3 0.08 -0.01 0.03 -0.04 2.70 2.76 2a11A1 LEU 16 H 0.03 0.23 0.10 -0.55 8.37 8.18 2a11A1 LEU 16 HA -0.00 0.26 0.95 -0.75 4.35 4.80 2a11A1 LEU 16 HB2 0.00 -0.03 -0.00 -0.04 1.64 1.57 2a11A1 LEU 16 HB3 -0.01 -0.01 -0.08 -0.04 1.64 1.50 2a11A1 LEU 16 HG 0.06 -0.03 -0.49 -0.04 1.64 1.14 2a11A1 LEU 16 HD13 0.01 0.00 -0.14 -0.04 0.93 0.75 2a11A1 LEU 16 HD23 -0.06 0.04 -0.14 -0.04 0.89 0.69 2a11A1 PRO 17 HA -0.00 0.07 0.41 -0.51 4.44 4.41 2a11A1 PRO 17 HB2 -0.01 -0.18 0.04 -0.04 2.28 2.09 2a11A1 PRO 17 HB3 -0.01 0.07 0.12 -0.04 2.02 2.15 2a11A1 PRO 17 HG2 -0.03 0.09 0.09 -0.04 2.03 2.13 2a11A1 PRO 17 HG3 -0.01 0.11 0.08 -0.04 2.03 2.16 2a11A1 PRO 17 HD2 -0.04 0.06 0.17 -0.04 3.68 3.83 2a11A1 PRO 17 HD3 -0.04 0.29 0.21 -0.04 3.65 4.07 2a11A1 ASP 18 H -0.00 0.17 0.19 -0.55 8.40 8.21 2a11A1 ASP 18 HA -0.00 0.14 0.37 -0.75 4.63 4.38 2a11A1 ASP 18 HB2 0.00 -0.04 0.12 -0.04 2.71 2.74 2a11A1 ASP 18 HB3 0.00 0.06 0.05 -0.04 2.70 2.77 2a11A1 GLU 19 H -0.00 0.10 -0.11 -0.55 8.60 8.04 2a11A1 GLU 19 HA -0.00 0.11 0.43 -0.75 4.29 4.08 2a11A1 GLU 19 HB2 -0.00 0.06 -0.04 -0.04 2.09 2.06 2a11A1 GLU 19 HB3 0.00 0.05 0.08 -0.04 1.99 2.08 2a11A1 GLU 19 HG2 -0.01 -0.06 -0.00 -0.04 2.34 2.23 2a11A1 GLU 19 HG3 -0.00 0.09 0.00 -0.04 2.34 2.39 2a11A1 LEU 20 H -0.01 0.14 -0.25 -0.55 8.37 7.70 2a11A1 LEU 20 HA -0.01 0.07 0.43 -0.75 4.35 4.08 2a11A1 LEU 20 HB2 -0.02 -0.01 0.06 -0.04 1.64 1.62 2a11A1 LEU 20 HB3 -0.02 0.10 0.04 -0.04 1.64 1.72 2a11A1 LEU 20 HG -0.02 -0.01 -0.24 -0.04 1.64 1.34 2a11A1 LEU 20 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.90 2a11A1 LEU 20 HD23 -0.05 0.03 0.00 -0.04 0.89 0.83 2a11A1 LEU 21 H -0.01 0.53 -0.20 -0.55 8.37 8.14 2a11A1 LEU 21 HA -0.01 0.04 0.38 -0.75 4.35 4.00 2a11A1 LEU 21 HB2 -0.01 -0.01 -0.05 -0.04 1.64 1.53 2a11A1 LEU 21 HB3 -0.01 0.08 0.02 -0.04 1.64 1.69 2a11A1 LEU 21 HG -0.02 0.03 -0.24 -0.04 1.64 1.36 2a11A1 LEU 21 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 2a11A1 LEU 21 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.78 2a11A1 SER 22 H -0.01 0.44 -0.28 -0.55 8.46 8.07 2a11A1 SER 22 HA -0.03 0.07 0.37 -0.75 4.49 4.14 2a11A1 SER 22 HB2 -0.01 0.05 0.16 -0.04 3.95 4.11 2a11A1 SER 22 HB3 -0.03 -0.03 -0.03 -0.04 3.93 3.80 2a11A1 LEU 23 H -0.01 0.53 -0.11 -0.55 8.37 8.24 2a11A1 LEU 23 HA -0.01 0.05 0.29 -0.75 4.35 3.93 2a11A1 LEU 23 HB2 -0.00 0.03 0.08 -0.04 1.64 1.71 2a11A1 LEU 23 HB3 -0.00 0.08 0.13 -0.04 1.64 1.81 2a11A1 LEU 23 HG -0.00 -0.05 -0.34 -0.04 1.64 1.21 2a11A1 LEU 23 HD13 -0.00 0.01 -0.23 -0.04 0.93 0.67 2a11A1 LEU 23 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 2a11A1 ALA 24 H -0.01 0.59 -0.26 -0.55 8.40 8.18 2a11A1 ALA 24 HA 0.00 -0.09 0.30 -0.75 4.34 3.79 2a11A1 ALA 24 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 2a11A1 LEU 25 H -0.02 0.43 -0.48 -0.55 8.37 7.74 2a11A1 LEU 25 HA -0.00 0.05 0.58 -0.75 4.35 4.22 2a11A1 LEU 25 HB2 -0.04 0.09 0.12 -0.04 1.64 1.77 2a11A1 LEU 25 HB3 -0.02 -0.04 0.17 -0.04 1.64 1.71 2a11A1 LEU 25 HG -0.02 0.13 -0.03 -0.04 1.64 1.69 2a11A1 LEU 25 HD13 0.00 0.03 -0.06 -0.04 0.93 0.87 2a11A1 LEU 25 HD23 0.01 -0.03 -0.19 -0.04 0.89 0.65 2a11A1 THR 26 H -0.03 0.60 -0.37 -0.55 8.28 7.93 2a11A1 THR 26 HA -0.09 0.06 0.76 -0.75 4.39 4.37 2a11A1 THR 26 HB -0.02 -0.00 0.24 -0.04 4.32 4.50 2a11A1 THR 26 HG23 0.05 -0.01 -0.14 -0.04 1.22 1.08 2a11A1 HIS 27 H 0.08 0.50 0.35 -0.55 8.41 8.80 2a11A1 HIS 27 HA -0.03 0.04 0.54 -0.75 4.63 4.42 2a11A1 HIS 27 HB2 -0.01 0.15 0.10 -0.04 3.26 3.47 2a11A1 HIS 27 HB3 0.01 0.04 0.23 -0.04 3.20 3.44 2a11A1 HIS 27 HD2 0.00 0.12 0.04 -0.04 6.97 7.09 2a11A1 HIS 27 HE1 0.02 0.04 0.04 -0.04 7.75 7.81 2a11A1 ARG 28 H -0.79 0.16 0.19 -0.55 8.46 7.47 2a11A1 ARG 28 HA -0.43 0.15 0.35 -0.75 4.34 3.65 2a11A1 ARG 28 HB2 -0.68 0.06 0.06 -0.04 1.90 1.30 2a11A1 ARG 28 HB3 -0.36 0.02 0.15 -0.04 1.80 1.58 2a11A1 ARG 28 HG2 -0.64 -0.20 0.12 -0.04 1.67 0.91 2a11A1 ARG 28 HG3 -0.06 0.04 -0.07 -0.04 1.67 1.54 2a11A1 ARG 28 HD2 -0.29 0.00 0.07 -0.04 3.22 2.96 2a11A1 ARG 28 HD3 -0.13 0.02 0.03 -0.04 3.22 3.10 2a11A1 SER 29 H 0.31 0.09 -0.21 -0.55 8.46 8.11 2a11A1 SER 29 HA 0.14 0.11 0.41 -0.75 4.49 4.39 2a11A1 SER 29 HB2 0.13 -0.05 0.09 -0.04 3.95 4.08 2a11A1 SER 29 HB3 0.26 0.09 0.13 -0.04 3.93 4.37 2a11A1 TYR 30 H 0.24 0.20 -0.15 -0.55 8.29 8.03 2a11A1 TYR 30 HA 0.02 -0.00 0.11 -0.75 4.56 3.93 2a11A1 TYR 30 HB2 0.03 -0.07 -0.62 -0.04 3.06 2.36 2a11A1 TYR 30 HB3 0.00 0.19 -0.06 -0.04 2.98 3.07 2a11A1 TYR 30 HD2 0.00 0.08 -0.33 -0.04 7.15 6.86 2a11A1 TYR 30 HE2 0.01 0.03 -0.08 -0.04 6.85 6.76 2a11A1 ALA 31 H 0.04 0.41 -0.34 -0.55 8.40 7.96 2a11A1 ALA 31 HA 0.07 0.04 0.22 -0.75 4.34 3.92 2a11A1 ALA 31 HB3 -0.18 0.11 -0.07 -0.04 1.41 1.23 2a11A1 TYR 32 H -0.23 0.60 -0.08 -0.55 8.29 8.03 2a11A1 TYR 32 HA -0.01 0.00 0.54 -0.75 4.56 4.33 2a11A1 TYR 32 HB2 0.01 -0.01 0.18 -0.04 3.06 3.20 2a11A1 TYR 32 HB3 -0.01 -0.01 0.04 -0.04 2.98 2.97 2a11A1 TYR 32 HD2 0.01 -0.04 -0.04 -0.04 7.15 7.04 2a11A1 TYR 32 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74 2a11A1 GLU 33 H 0.06 0.55 0.05 -0.55 8.60 8.71 2a11A1 GLU 33 HA 0.01 0.00 0.43 -0.75 4.29 3.97 2a11A1 GLU 33 HB2 0.00 -0.15 0.17 -0.04 2.09 2.07 2a11A1 GLU 33 HB3 -0.10 0.14 0.16 -0.04 1.99 2.15 2a11A1 GLU 33 HG2 -0.14 0.13 -0.19 -0.04 2.34 2.09 2a11A1 GLU 33 HG3 -0.05 -0.00 0.12 -0.04 2.34 2.37 2a11A1 ASN 34 H -0.12 0.34 -0.61 -0.55 8.53 7.60 2a11A1 ASN 34 HA -0.10 0.22 1.04 -0.75 4.76 5.16 2a11A1 ASN 34 HB2 -0.25 0.05 0.03 -0.04 2.88 2.68 2a11A1 ASN 34 HB3 -0.13 -0.03 0.16 -0.04 2.79 2.75 2a11A1 ASN 34 HD21 -0.91 -0.09 -0.10 -0.04 7.03 5.89 2a11A1 ASN 34 HD22 -0.97 0.49 -0.01 -0.04 7.74 7.20 2a11A1 GLY 35 H -0.00 0.40 -0.21 -0.55 8.43 8.07 2a11A1 GLY 35 HA2 0.01 -0.02 0.29 -0.51 4.01 3.78 2a11A1 GLY 35 HA3 0.00 0.14 0.65 -0.51 4.01 4.29 2a11A1 GLY 36 H 0.07 0.30 0.17 -0.55 8.43 8.42 2a11A1 GLY 36 HA2 0.14 -0.07 0.25 -0.51 4.01 3.83 2a11A1 GLY 36 HA3 0.07 0.05 0.56 -0.51 4.01 4.17 2a11A1 LEU 37 H 0.04 0.31 0.03 -0.55 8.37 8.19 2a11A1 LEU 37 HA 0.03 0.13 0.52 -0.75 4.35 4.28 2a11A1 LEU 37 HB2 0.06 -0.09 0.06 -0.04 1.64 1.64 2a11A1 LEU 37 HB3 0.06 0.14 -0.05 -0.04 1.64 1.75 2a11A1 LEU 37 HG 0.07 -0.03 -0.00 -0.04 1.64 1.64 2a11A1 LEU 37 HD13 0.03 0.03 -0.16 -0.04 0.93 0.79 2a11A1 LEU 37 HD23 0.18 -0.01 -0.08 -0.04 0.89 0.94 2a11A1 PRO 38 HA 0.00 0.01 0.46 -0.51 4.44 4.40 2a11A1 PRO 38 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 2a11A1 PRO 38 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 2a11A1 PRO 38 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 2a11A1 PRO 38 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 2a11A1 PRO 38 HD2 0.03 0.08 0.17 -0.04 3.68 3.91 2a11A1 PRO 38 HD3 0.02 0.18 0.21 -0.04 3.65 4.02 2a11A1 THR 39 H -0.03 0.03 0.19 -0.55 8.28 7.93 2a11A1 THR 39 HA -0.05 0.40 0.96 -0.75 4.39 4.94 2a11A1 THR 39 HB -0.14 -0.01 0.12 -0.04 4.32 4.25 2a11A1 THR 39 HG23 -0.18 0.03 -0.06 -0.04 1.22 0.96 2a11A1 ASN 40 H -0.05 0.62 0.23 -0.55 8.53 8.78 2a11A1 ASN 40 HA -0.01 0.09 0.46 -0.75 4.76 4.54 2a11A1 ASN 40 HB2 0.00 -0.06 0.20 -0.04 2.88 2.99 2a11A1 ASN 40 HB3 -0.01 0.27 0.05 -0.04 2.79 3.06 2a11A1 ASN 40 HD21 0.05 -0.15 -0.20 -0.04 7.03 6.69 2a11A1 ASN 40 HD22 0.02 0.42 -0.06 -0.04 7.74 8.08 2a11A1 GLU 41 H -0.04 0.08 -0.55 -0.55 8.60 7.54 2a11A1 GLU 41 HA -0.00 0.10 0.37 -0.75 4.29 4.00 2a11A1 GLU 41 HB2 -0.04 0.02 0.05 -0.04 2.09 2.08 2a11A1 GLU 41 HB3 -0.03 0.05 -0.01 -0.04 1.99 1.97 2a11A1 GLU 41 HG2 -0.06 0.04 0.02 -0.04 2.34 2.30 2a11A1 GLU 41 HG3 -0.10 -0.08 0.03 -0.04 2.34 2.15 2a11A1 ARG 42 H -0.00 0.23 -0.11 -0.55 8.46 8.02 2a11A1 ARG 42 HA 0.02 0.09 0.45 -0.75 4.34 4.15 2a11A1 ARG 42 HB2 0.01 0.03 0.09 -0.04 1.90 2.00 2a11A1 ARG 42 HB3 0.04 0.05 -0.01 -0.04 1.80 1.84 2a11A1 ARG 42 HG2 -0.04 0.03 0.02 -0.04 1.67 1.64 2a11A1 ARG 42 HG3 -0.03 -0.07 0.02 -0.04 1.67 1.55 2a11A1 ARG 42 HD2 -0.02 0.02 0.01 -0.04 3.22 3.19 2a11A1 ARG 42 HD3 -0.01 0.01 0.03 -0.04 3.22 3.22 2a11A1 LEU 43 H 0.03 0.13 -0.24 -0.55 8.37 7.75 2a11A1 LEU 43 HA 0.05 0.05 0.36 -0.75 4.35 4.05 2a11A1 LEU 43 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 2a11A1 LEU 43 HB3 0.02 0.08 0.05 -0.04 1.64 1.75 2a11A1 LEU 43 HG 0.02 0.10 -0.01 -0.04 1.64 1.71 2a11A1 LEU 43 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 2a11A1 LEU 43 HD23 0.01 0.00 -0.08 -0.04 0.89 0.78 2a11A1 GLU 44 H 0.05 0.45 -0.22 -0.55 8.60 8.33 2a11A1 GLU 44 HA 0.03 0.03 0.13 -0.75 4.29 3.73 2a11A1 GLU 44 HB2 0.03 0.07 0.06 -0.04 2.09 2.22 2a11A1 GLU 44 HB3 0.06 0.12 0.16 -0.04 1.99 2.28 2a11A1 GLU 44 HG2 0.06 -0.02 -0.26 -0.04 2.34 2.07 2a11A1 GLU 44 HG3 0.04 0.05 0.06 -0.04 2.34 2.45 2a11A1 PHE 45 H 0.19 0.46 -0.19 -0.55 8.34 8.25 2a11A1 PHE 45 HA -0.02 -0.00 0.38 -0.75 4.62 4.22 2a11A1 PHE 45 HB2 -0.01 0.02 0.16 -0.04 3.15 3.28 2a11A1 PHE 45 HB3 -0.02 0.22 0.20 -0.04 3.06 3.43 2a11A1 PHE 45 HD2 -0.02 0.01 -0.02 -0.04 7.28 7.21 2a11A1 PHE 45 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.30 2a11A1 PHE 45 HZ -0.01 0.00 -0.02 -0.04 7.32 7.25 2a11A1 LEU 46 H 0.11 0.50 -0.18 -0.55 8.37 8.26 2a11A1 LEU 46 HA -0.19 0.02 0.49 -0.75 4.35 3.91 2a11A1 LEU 46 HB2 0.05 -0.00 0.09 -0.04 1.64 1.74 2a11A1 LEU 46 HB3 0.01 0.09 0.19 -0.04 1.64 1.90 2a11A1 LEU 46 HG -0.16 -0.02 -0.22 -0.04 1.64 1.20 2a11A1 LEU 46 HD13 -0.14 -0.02 0.02 -0.04 0.93 0.75 2a11A1 LEU 46 HD23 0.13 0.01 -0.03 -0.04 0.89 0.96 2a11A1 GLY 47 H -0.02 0.82 0.02 -0.55 8.43 8.69 2a11A1 GLY 47 HA2 -0.09 -0.06 0.22 -0.51 4.01 3.57 2a11A1 GLY 47 HA3 -0.03 0.39 0.39 -0.51 4.01 4.25 2a11A1 ASP 48 H -0.09 0.53 -0.39 -0.55 8.40 7.91 2a11A1 ASP 48 HA -0.08 0.02 0.41 -0.75 4.63 4.23 2a11A1 ASP 48 HB2 -0.04 0.09 0.09 -0.04 2.71 2.81 2a11A1 ASP 48 HB3 -0.15 0.11 0.11 -0.04 2.70 2.74 2a11A1 ALA 49 H -0.25 0.44 -0.10 -0.55 8.40 7.95 2a11A1 ALA 49 HA -0.18 0.02 0.48 -0.75 4.34 3.91 2a11A1 ALA 49 HB3 -0.28 0.03 0.12 -0.04 1.41 1.23 2a11A1 VAL 50 H -0.24 0.50 -0.17 -0.55 8.24 7.78 2a11A1 VAL 50 HA -0.25 -0.01 0.40 -0.75 4.13 3.52 2a11A1 VAL 50 HB -0.19 0.10 0.06 -0.04 2.12 2.05 2a11A1 VAL 50 HG13 -0.06 -0.01 -0.16 -0.04 0.97 0.70 2a11A1 VAL 50 HG23 -0.81 0.02 -0.04 -0.04 0.95 0.08 2a11A1 LEU 51 H -0.14 0.75 -0.05 -0.55 8.37 8.37 2a11A1 LEU 51 HA -0.18 0.01 0.39 -0.75 4.35 3.82 2a11A1 LEU 51 HB2 -0.15 0.02 0.10 -0.04 1.64 1.56 2a11A1 LEU 51 HB3 -0.15 0.08 0.14 -0.04 1.64 1.67 2a11A1 LEU 51 HG -0.29 -0.03 -0.25 -0.04 1.64 1.02 2a11A1 LEU 51 HD13 -0.82 -0.01 -0.01 -0.04 0.93 0.06 2a11A1 LEU 51 HD23 -0.17 0.00 -0.05 -0.04 0.89 0.63 2a11A1 GLY 52 H -0.14 0.59 -0.23 -0.55 8.43 8.10 2a11A1 GLY 52 HA2 -0.10 -0.00 0.32 -0.51 4.01 3.71 2a11A1 GLY 52 HA3 -0.10 0.06 0.30 -0.51 4.01 3.75 2a11A1 LEU 53 H -0.11 0.60 -0.13 -0.55 8.37 8.18 2a11A1 LEU 53 HA -0.07 0.00 0.41 -0.75 4.35 3.94 2a11A1 LEU 53 HB2 -0.08 -0.01 0.11 -0.04 1.64 1.62 2a11A1 LEU 53 HB3 -0.08 0.09 0.16 -0.04 1.64 1.77 2a11A1 LEU 53 HG -0.04 0.00 -0.30 -0.04 1.64 1.26 2a11A1 LEU 53 HD13 -0.06 -0.02 0.03 -0.04 0.93 0.84 2a11A1 LEU 53 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.78 2a11A1 THR 54 H -0.08 0.59 -0.09 -0.55 8.28 8.14 2a11A1 THR 54 HA -0.03 -0.03 0.33 -0.75 4.39 3.91 2a11A1 THR 54 HB -0.11 0.09 0.11 -0.04 4.32 4.38 2a11A1 THR 54 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.04 2a11A1 ILE 55 H -0.11 0.68 -0.13 -0.55 8.25 8.14 2a11A1 ILE 55 HA -0.05 0.04 0.42 -0.75 4.18 3.84 2a11A1 ILE 55 HB -0.11 0.08 0.06 -0.04 1.89 1.88 2a11A1 ILE 55 HG12 -0.28 0.16 0.03 -0.04 1.49 1.36 2a11A1 ILE 55 HG13 -0.26 -0.02 -0.09 -0.04 1.21 0.80 2a11A1 ILE 55 HG23 -0.05 -0.01 -0.09 -0.04 0.93 0.74 2a11A1 ILE 55 HD13 -0.17 -0.01 -0.11 -0.04 0.88 0.55 2a11A1 THR 56 H -0.05 0.49 -0.26 -0.55 8.28 7.91 2a11A1 THR 56 HA -0.00 -0.00 0.36 -0.75 4.39 4.00 2a11A1 THR 56 HB -0.04 0.09 0.21 -0.04 4.32 4.54 2a11A1 THR 56 HG23 -0.01 -0.03 -0.12 -0.04 1.22 1.01 2a11A1 ASP 57 H -0.00 0.79 -0.03 -0.55 8.40 8.61 2a11A1 ASP 57 HA 0.05 -0.03 0.36 -0.75 4.63 4.25 2a11A1 ASP 57 HB2 -0.00 0.01 0.08 -0.04 2.71 2.75 2a11A1 ASP 57 HB3 0.03 0.13 0.14 -0.04 2.70 2.95 2a11A1 ALA 58 H 0.06 0.55 -0.18 -0.55 8.40 8.27 2a11A1 ALA 58 HA 0.12 -0.01 0.40 -0.75 4.34 4.11 2a11A1 ALA 58 HB3 0.05 0.02 0.08 -0.04 1.41 1.51 2a11A1 LEU 59 H 0.05 0.61 -0.06 -0.55 8.37 8.43 2a11A1 LEU 59 HA -0.01 0.01 0.35 -0.75 4.35 3.94 2a11A1 LEU 59 HB2 -0.01 0.09 0.10 -0.04 1.64 1.79 2a11A1 LEU 59 HB3 -0.15 -0.07 -0.02 -0.04 1.64 1.36 2a11A1 LEU 59 HG -0.02 0.14 0.08 -0.04 1.64 1.80 2a11A1 LEU 59 HD13 -0.06 -0.02 -0.17 -0.04 0.93 0.64 2a11A1 LEU 59 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.64 2a11A1 PHE 60 H 0.21 0.52 -0.34 -0.55 8.34 8.18 2a11A1 PHE 60 HA -0.03 -0.00 0.29 -0.75 4.62 4.13 2a11A1 PHE 60 HB2 -0.03 0.04 0.08 -0.04 3.15 3.20 2a11A1 PHE 60 HB3 -0.03 0.18 0.14 -0.04 3.06 3.31 2a11A1 PHE 60 HD2 -0.34 0.01 -0.15 -0.04 7.28 6.76 2a11A1 PHE 60 HE2 -0.15 -0.05 -0.04 -0.04 7.38 7.10 2a11A1 PHE 60 HZ -0.08 -0.05 -0.02 -0.04 7.32 7.14 2a11A1 HIS 61 H 0.38 0.44 -0.17 -0.55 8.41 8.51 2a11A1 HIS 61 HA 0.09 0.02 0.51 -0.75 4.63 4.50 2a11A1 HIS 61 HB2 0.11 0.11 0.17 -0.04 3.26 3.61 2a11A1 HIS 61 HB3 0.09 -0.07 0.01 -0.04 3.20 3.19 2a11A1 HIS 61 HD2 0.10 -0.02 0.02 -0.04 6.97 7.02 2a11A1 HIS 61 HE1 0.02 -0.07 -0.02 -0.04 7.75 7.64 2a11A1 ARG 62 H 0.22 0.67 -0.02 -0.55 8.46 8.78 2a11A1 ARG 62 HA 0.10 0.01 0.43 -0.75 4.34 4.13 2a11A1 ARG 62 HB2 0.39 0.04 0.02 -0.04 1.90 2.32 2a11A1 ARG 62 HB3 0.19 -0.06 0.05 -0.04 1.80 1.95 2a11A1 ARG 62 HG2 0.10 -0.07 0.00 -0.04 1.67 1.66 2a11A1 ARG 62 HG3 0.14 0.16 0.03 -0.04 1.67 1.96 2a11A1 ARG 62 HD2 0.13 -0.01 -0.14 -0.04 3.22 3.17 2a11A1 ARG 62 HD3 0.12 -0.01 -0.04 -0.04 3.22 3.25 2a11A1 HIS 63 H 0.17 0.43 -0.55 -0.55 8.41 7.92 2a11A1 HIS 63 HA -0.03 0.11 0.80 -0.75 4.63 4.75 2a11A1 HIS 63 HB2 -0.04 0.09 0.15 -0.04 3.26 3.42 2a11A1 HIS 63 HB3 -0.03 -0.16 0.11 -0.04 3.20 3.07 2a11A1 HIS 63 HD2 -0.01 -0.08 -0.03 -0.04 6.97 6.80 2a11A1 HIS 63 HE1 0.02 0.02 -0.10 -0.04 7.75 7.65 2a11A1 PRO 64 HA -0.26 0.17 0.46 -0.51 4.44 4.29 2a11A1 PRO 64 HB2 -0.07 -0.05 -0.02 -0.04 2.28 2.09 2a11A1 PRO 64 HB3 -0.12 -0.01 0.12 -0.04 2.02 1.97 2a11A1 PRO 64 HG2 -0.03 -0.04 0.05 -0.04 2.03 1.97 2a11A1 PRO 64 HG3 -0.05 0.27 0.11 -0.04 2.03 2.31 2a11A1 PRO 64 HD2 -0.05 -0.02 0.08 -0.04 3.68 3.65 2a11A1 PRO 64 HD3 -0.02 0.28 -0.45 -0.04 3.65 3.42 2a11A1 ASP 65 H -0.04 0.08 -0.34 -0.55 8.40 7.55 2a11A1 ASP 65 HA -0.05 0.21 0.80 -0.75 4.63 4.83 2a11A1 ASP 65 HB2 -0.03 0.01 -0.01 -0.04 2.71 2.65 2a11A1 ASP 65 HB3 -0.03 -0.04 0.12 -0.04 2.70 2.72 2a11A1 ARG 66 H -0.02 0.45 -0.26 -0.55 8.46 8.08 2a11A1 ARG 66 HA -0.00 0.06 0.83 -0.75 4.34 4.48 2a11A1 ARG 66 HB2 0.05 0.21 0.09 -0.04 1.90 2.21 2a11A1 ARG 66 HB3 0.01 -0.08 -0.03 -0.04 1.80 1.66 2a11A1 ARG 66 HG2 0.05 -0.05 0.00 -0.04 1.67 1.63 2a11A1 ARG 66 HG3 0.04 -0.04 -0.16 -0.04 1.67 1.48 2a11A1 ARG 66 HD2 0.22 -0.01 -0.01 -0.04 3.22 3.38 2a11A1 ARG 66 HD3 0.27 0.05 -0.03 -0.04 3.22 3.47 2a11A1 SER 67 H -0.01 0.07 0.16 -0.55 8.46 8.13 2a11A1 SER 67 HA -0.02 0.21 0.45 -0.75 4.49 4.38 2a11A1 SER 67 HB2 -0.01 -0.03 0.14 -0.04 3.95 4.02 2a11A1 SER 67 HB3 -0.01 0.14 0.14 -0.04 3.93 4.16 2a11A1 GLU 68 H -0.00 0.19 0.17 -0.55 8.60 8.41 2a11A1 GLU 68 HA 0.01 0.16 0.36 -0.75 4.29 4.08 2a11A1 GLU 68 HB2 0.02 0.09 0.12 -0.04 2.09 2.29 2a11A1 GLU 68 HB3 0.01 -0.04 0.19 -0.04 1.99 2.11 2a11A1 GLU 68 HG2 0.00 -0.05 -0.18 -0.04 2.34 2.07 2a11A1 GLU 68 HG3 0.01 -0.00 -0.20 -0.04 2.34 2.10 2a11A1 GLY 69 H -0.00 0.09 -0.13 -0.55 8.43 7.84 2a11A1 GLY 69 HA2 -0.00 0.07 0.32 -0.51 4.01 3.89 2a11A1 GLY 69 HA3 -0.00 0.06 0.25 -0.51 4.01 3.81 2a11A1 ASP 70 H -0.00 0.05 -0.30 -0.55 8.40 7.60 2a11A1 ASP 70 HA -0.00 0.06 0.44 -0.75 4.63 4.37 2a11A1 ASP 70 HB2 -0.00 0.02 0.10 -0.04 2.71 2.79 2a11A1 ASP 70 HB3 0.00 0.09 -0.04 -0.04 2.70 2.71 2a11A1 LEU 71 H -0.02 0.71 -0.14 -0.55 8.37 8.37 2a11A1 LEU 71 HA -0.07 0.04 0.34 -0.75 4.35 3.90 2a11A1 LEU 71 HB2 0.00 0.07 0.15 -0.04 1.64 1.82 2a11A1 LEU 71 HB3 -0.00 -0.05 -0.05 -0.04 1.64 1.51 2a11A1 LEU 71 HG -0.03 0.09 -0.23 -0.04 1.64 1.43 2a11A1 LEU 71 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.80 2a11A1 LEU 71 HD23 -0.08 0.01 -0.15 -0.04 0.89 0.62 2a11A1 ALA 72 H -0.01 0.69 -0.12 -0.55 8.40 8.41 2a11A1 ALA 72 HA -0.01 -0.01 0.36 -0.75 4.34 3.93 2a11A1 ALA 72 HB3 -0.01 0.01 0.06 -0.04 1.41 1.44 2a11A1 LYS 73 H -0.01 0.41 -0.31 -0.55 8.42 7.95 2a11A1 LYS 73 HA -0.01 -0.02 0.52 -0.75 4.32 4.06 2a11A1 LYS 73 HB2 -0.01 0.08 0.20 -0.04 1.87 2.10 2a11A1 LYS 73 HB3 -0.01 0.06 0.03 -0.04 1.79 1.83 2a11A1 LYS 73 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 2a11A1 LYS 73 HG3 -0.00 -0.05 0.03 -0.04 1.46 1.39 2a11A1 LYS 73 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 2a11A1 LYS 73 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 2a11A1 LYS 73 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.87 2a11A1 LYS 73 HE3 -0.00 0.12 -0.05 -0.04 2.99 3.02 2a11A1 LEU 74 H -0.03 0.68 0.03 -0.55 8.37 8.50 2a11A1 LEU 74 HA -0.02 0.08 0.40 -0.75 4.35 4.05 2a11A1 LEU 74 HB2 -0.11 0.07 0.13 -0.04 1.64 1.69 2a11A1 LEU 74 HB3 -0.12 -0.02 -0.07 -0.04 1.64 1.39 2a11A1 LEU 74 HG -0.04 0.04 -0.17 -0.04 1.64 1.42 2a11A1 LEU 74 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.79 2a11A1 LEU 74 HD23 -0.37 -0.01 -0.09 -0.04 0.89 0.38 2a11A1 ARG 75 H -0.03 0.53 -0.27 -0.55 8.46 8.13 2a11A1 ARG 75 HA -0.03 0.07 0.46 -0.75 4.34 4.08 2a11A1 ARG 75 HB2 -0.03 0.07 0.02 -0.04 1.90 1.92 2a11A1 ARG 75 HB3 -0.02 0.07 0.10 -0.04 1.80 1.91 2a11A1 ARG 75 HG2 -0.03 -0.06 -0.26 -0.04 1.67 1.28 2a11A1 ARG 75 HG3 -0.05 -0.02 -0.07 -0.04 1.67 1.49 2a11A1 ARG 75 HD2 -0.05 -0.00 -0.03 -0.04 3.22 3.09 2a11A1 ARG 75 HD3 -0.03 0.01 -0.07 -0.04 3.22 3.09 2a11A1 ALA 76 H -0.01 0.51 -0.12 -0.55 8.40 8.23 2a11A1 ALA 76 HA -0.00 -0.06 0.30 -0.75 4.34 3.82 2a11A1 ALA 76 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 2a11A1 SER 77 H 0.00 0.31 -0.75 -0.55 8.46 7.48 2a11A1 SER 77 HA 0.02 -0.03 0.45 -0.75 4.49 4.18 2a11A1 SER 77 HB2 0.02 0.08 0.04 -0.04 3.95 4.05 2a11A1 SER 77 HB3 0.02 -0.05 0.08 -0.04 3.93 3.94 2a11A1 VAL 78 H 0.02 0.36 -0.06 -0.55 8.24 8.00 2a11A1 VAL 78 HA 0.09 0.08 0.53 -0.75 4.13 4.07 2a11A1 VAL 78 HB 0.01 0.05 0.11 -0.04 2.12 2.25 2a11A1 VAL 78 HG13 0.14 -0.03 -0.08 -0.04 0.97 0.95 2a11A1 VAL 78 HG23 0.04 0.07 -0.02 -0.04 0.95 1.00 2a11A1 VAL 79 H 0.01 0.38 -0.14 -0.55 8.24 7.94 2a11A1 VAL 79 HA 0.07 0.31 1.12 -0.75 4.13 4.88 2a11A1 VAL 79 HB -0.04 -0.07 0.08 -0.04 2.12 2.05 2a11A1 VAL 79 HG13 -0.13 0.02 -0.21 -0.04 0.97 0.60 2a11A1 VAL 79 HG23 -0.03 0.03 -0.17 -0.04 0.95 0.74 2a11A1 ASN 80 H 0.04 0.30 -0.26 -0.55 8.53 8.06 2a11A1 ASN 80 HA 0.02 0.07 0.44 -0.75 4.76 4.54 2a11A1 ASN 80 HB2 0.02 -0.13 0.14 -0.04 2.88 2.87 2a11A1 ASN 80 HB3 0.02 0.37 0.18 -0.04 2.79 3.32 2a11A1 ASN 80 HD21 0.03 0.04 0.09 -0.04 7.03 7.15 2a11A1 ASN 80 HD22 0.03 0.32 0.09 -0.04 7.74 8.14 2a11A1 THR 81 H 0.03 0.16 0.16 -0.55 8.28 8.07 2a11A1 THR 81 HA 0.04 0.10 0.35 -0.75 4.39 4.13 2a11A1 THR 81 HB 0.02 -0.04 0.12 -0.04 4.32 4.38 2a11A1 THR 81 HG23 0.03 -0.00 -0.15 -0.04 1.22 1.05 2a11A1 GLN 82 H 0.02 0.10 -0.16 -0.55 8.47 7.89 2a11A1 GLN 82 HA 0.02 -0.00 0.37 -0.75 4.36 3.99 2a11A1 GLN 82 HB2 0.02 -0.01 0.07 -0.04 2.15 2.19 2a11A1 GLN 82 HB3 0.02 0.11 -0.09 -0.04 2.02 2.02 2a11A1 GLN 82 HG2 0.01 -0.06 0.04 -0.04 2.40 2.35 2a11A1 GLN 82 HG3 0.01 0.07 0.02 -0.04 2.39 2.45 2a11A1 GLN 82 HE21 0.01 0.00 0.03 -0.04 6.97 6.97 2a11A1 GLN 82 HE22 0.01 -0.04 0.00 -0.04 7.69 7.62 2a11A1 ALA 83 H 0.04 0.12 -0.25 -0.55 8.40 7.76 2a11A1 ALA 83 HA 0.02 0.03 0.42 -0.75 4.34 4.06 2a11A1 ALA 83 HB3 0.07 0.06 0.02 -0.04 1.41 1.51 2a11A1 LEU 84 H 0.07 0.50 -0.25 -0.55 8.37 8.14 2a11A1 LEU 84 HA 0.12 0.11 0.43 -0.75 4.35 4.26 2a11A1 LEU 84 HB2 0.07 0.10 0.08 -0.04 1.64 1.85 2a11A1 LEU 84 HB3 0.07 -0.11 -0.01 -0.04 1.64 1.55 2a11A1 LEU 84 HG 0.17 -0.05 -0.01 -0.04 1.64 1.72 2a11A1 LEU 84 HD13 0.24 0.02 -0.08 -0.04 0.93 1.07 2a11A1 LEU 84 HD23 0.05 0.00 -0.10 -0.04 0.89 0.81 2a11A1 ALA 85 H 0.03 0.59 -0.03 -0.55 8.40 8.44 2a11A1 ALA 85 HA 0.02 -0.04 0.24 -0.75 4.34 3.81 2a11A1 ALA 85 HB3 0.01 0.04 0.15 -0.04 1.41 1.57 2a11A1 ASP 86 H 0.00 0.52 -0.18 -0.55 8.40 8.19 2a11A1 ASP 86 HA -0.01 -0.03 0.41 -0.75 4.63 4.25 2a11A1 ASP 86 HB2 -0.02 0.17 0.11 -0.04 2.71 2.93 2a11A1 ASP 86 HB3 -0.02 -0.01 0.04 -0.04 2.70 2.67 2a11A1 VAL 87 H -0.06 0.39 -0.36 -0.55 8.24 7.66 2a11A1 VAL 87 HA -0.13 0.08 0.47 -0.75 4.13 3.80 2a11A1 VAL 87 HB -0.16 0.12 0.17 -0.04 2.12 2.20 2a11A1 VAL 87 HG13 -0.36 -0.01 -0.05 -0.04 0.97 0.51 2a11A1 VAL 87 HG23 -0.44 0.09 0.07 -0.04 0.95 0.63 2a11A1 ALA 88 H -0.02 0.41 -0.15 -0.55 8.40 8.09 2a11A1 ALA 88 HA -0.01 0.06 0.52 -0.75 4.34 4.15 2a11A1 ALA 88 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 2a11A1 ARG 89 H -0.01 0.66 0.04 -0.55 8.46 8.60 2a11A1 ARG 89 HA 0.00 -0.14 0.52 -0.75 4.34 3.97 2a11A1 ARG 89 HB2 -0.01 0.12 0.15 -0.04 1.90 2.12 2a11A1 ARG 89 HB3 -0.01 0.01 0.07 -0.04 1.80 1.84 2a11A1 ARG 89 HG2 -0.00 -0.06 0.08 -0.04 1.67 1.65 2a11A1 ARG 89 HG3 -0.00 0.16 0.02 -0.04 1.67 1.81 2a11A1 ARG 89 HD2 -0.00 0.04 0.01 -0.04 3.22 3.22 2a11A1 ARG 89 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.20 2a11A1 ARG 90 H -0.03 0.37 -0.37 -0.55 8.46 7.87 2a11A1 ARG 90 HA -0.01 0.24 0.88 -0.75 4.34 4.70 2a11A1 ARG 90 HB2 -0.04 0.11 0.06 -0.04 1.90 1.98 2a11A1 ARG 90 HB3 -0.03 -0.04 0.11 -0.04 1.80 1.80 2a11A1 ARG 90 HG2 -0.02 -0.05 -0.02 -0.04 1.67 1.55 2a11A1 ARG 90 HG3 -0.01 0.01 -0.27 -0.04 1.67 1.35 2a11A1 ARG 90 HD2 -0.02 -0.10 -0.02 -0.04 3.22 3.04 2a11A1 ARG 90 HD3 -0.03 0.42 0.11 -0.04 3.22 3.69 2a11A1 LEU 91 H -0.02 0.18 -0.30 -0.55 8.37 7.68 2a11A1 LEU 91 HA -0.04 0.05 0.41 -0.75 4.35 4.02 2a11A1 LEU 91 HB2 -0.03 0.14 0.22 -0.04 1.64 1.93 2a11A1 LEU 91 HB3 -0.01 -0.07 0.12 -0.04 1.64 1.64 2a11A1 LEU 91 HG -0.03 -0.05 -0.20 -0.04 1.64 1.32 2a11A1 LEU 91 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.84 2a11A1 LEU 91 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.75 2a11A1 CYS 92 H 0.00 0.19 -0.28 -0.55 8.50 7.87 2a11A1 CYS 92 HA -0.00 0.20 0.61 -0.75 4.58 4.64 2a11A1 CYS 92 HB2 0.02 -0.10 0.01 -0.04 2.97 2.87 2a11A1 CYS 92 HB3 -0.01 0.17 -0.13 -0.04 2.97 2.96 2a11A1 ALA 93 H 0.01 0.14 0.10 -0.55 8.40 8.11 2a11A1 ALA 93 HA 0.01 0.10 0.35 -0.75 4.34 4.04 2a11A1 ALA 93 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 2a11A1 GLU 94 H 0.05 0.03 -0.09 -0.55 8.60 8.04 2a11A1 GLU 94 HA 0.00 0.03 0.41 -0.75 4.29 3.99 2a11A1 GLU 94 HB2 0.03 0.13 -0.06 -0.04 2.09 2.16 2a11A1 GLU 94 HB3 -0.04 -0.01 0.08 -0.04 1.99 1.99 2a11A1 GLU 94 HG2 0.01 0.15 0.02 -0.04 2.34 2.48 2a11A1 GLU 94 HG3 0.02 -0.06 0.06 -0.04 2.34 2.32 2a11A1 GLY 95 H 0.06 -0.05 -0.53 -0.55 8.43 7.36 2a11A1 GLY 95 HA2 0.03 0.14 0.30 -0.51 4.01 3.97 2a11A1 GLY 95 HA3 0.02 0.13 0.81 -0.51 4.01 4.47 2a11A1 LEU 96 H 0.03 0.47 0.10 -0.55 8.37 8.43 2a11A1 LEU 96 HA 0.14 0.10 0.51 -0.75 4.35 4.34 2a11A1 LEU 96 HB2 0.02 0.10 0.13 -0.04 1.64 1.84 2a11A1 LEU 96 HB3 0.03 -0.07 0.04 -0.04 1.64 1.60 2a11A1 LEU 96 HG 0.04 -0.04 -0.26 -0.04 1.64 1.34 2a11A1 LEU 96 HD13 0.02 0.01 -0.05 -0.04 0.93 0.86 2a11A1 LEU 96 HD23 0.02 0.01 -0.12 -0.04 0.89 0.76 2a11A1 GLY 97 H 0.03 0.13 -0.06 -0.55 8.43 7.98 2a11A1 GLY 97 HA2 0.01 -0.06 0.29 -0.51 4.01 3.74 2a11A1 GLY 97 HA3 -0.00 0.31 0.36 -0.51 4.01 4.17 2a11A1 VAL 98 H -0.00 0.18 -0.64 -0.55 8.24 7.22 2a11A1 VAL 98 HA -0.08 0.01 0.36 -0.75 4.13 3.67 2a11A1 VAL 98 HB -0.10 0.14 -0.14 -0.04 2.12 1.98 2a11A1 VAL 98 HG13 -0.64 -0.02 -0.24 -0.04 0.97 0.02 2a11A1 VAL 98 HG23 -0.09 -0.02 0.02 -0.04 0.95 0.82 2a11A1 HIS 99 H 0.10 0.53 -0.21 -0.55 8.41 8.28 2a11A1 HIS 99 HA -0.03 0.11 0.59 -0.75 4.63 4.55 2a11A1 HIS 99 HB2 -0.02 0.05 0.01 -0.04 3.26 3.26 2a11A1 HIS 99 HB3 -0.02 -0.07 0.03 -0.04 3.20 3.09 2a11A1 HIS 99 HD2 -0.01 0.24 0.04 -0.04 6.97 7.19 2a11A1 HIS 99 HE1 -0.01 0.36 -0.11 -0.04 7.75 7.96 2a11A1 VAL 100 H 0.03 0.30 -0.28 -0.55 8.24 7.74 2a11A1 VAL 100 HA 0.00 0.09 0.52 -0.75 4.13 3.99 2a11A1 VAL 100 HB -0.01 0.07 0.01 -0.04 2.12 2.15 2a11A1 VAL 100 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 2a11A1 VAL 100 HG23 0.03 0.02 -0.13 -0.04 0.95 0.82 2a11A1 LEU 101 H -0.09 0.61 0.34 -0.55 8.37 8.69 2a11A1 LEU 101 HA -0.15 0.13 0.67 -0.75 4.35 4.24 2a11A1 LEU 101 HB2 -0.42 -0.08 0.22 -0.04 1.64 1.32 2a11A1 LEU 101 HB3 -1.41 -0.05 0.01 -0.04 1.64 0.15 2a11A1 LEU 101 HG -0.21 0.14 0.00 -0.04 1.64 1.53 2a11A1 LEU 101 HD13 -0.46 -0.01 -0.07 -0.04 0.93 0.34 2a11A1 LEU 101 HD23 -0.25 0.01 -0.07 -0.04 0.89 0.54 2a11A1 LEU 102 H 0.08 0.32 0.17 -0.55 8.37 8.40 2a11A1 LEU 102 HA 0.14 -0.05 0.91 -0.75 4.35 4.60 2a11A1 LEU 102 HB2 0.02 0.11 -0.05 -0.04 1.64 1.67 2a11A1 LEU 102 HB3 -0.01 -0.14 -0.07 -0.04 1.64 1.38 2a11A1 LEU 102 HG -0.03 0.17 -0.53 -0.04 1.64 1.21 2a11A1 LEU 102 HD13 -0.06 0.02 -0.28 -0.04 0.93 0.57 2a11A1 LEU 102 HD23 -0.22 -0.01 -0.13 -0.04 0.89 0.49 2a11A1 GLY 103 H 0.11 -0.07 0.01 -0.55 8.43 7.94 2a11A1 GLY 103 HA2 0.04 0.24 0.37 -0.51 4.01 4.15 2a11A1 GLY 103 HA3 0.06 -0.01 0.10 -0.51 4.01 3.66 2a11A1 ARG 104 H 0.01 0.21 0.12 -0.55 8.46 8.24 2a11A1 ARG 104 HA 0.02 0.14 0.32 -0.75 4.34 4.07 2a11A1 ARG 104 HB2 0.01 -0.10 0.13 -0.04 1.90 1.90 2a11A1 ARG 104 HB3 0.01 0.07 0.04 -0.04 1.80 1.88 2a11A1 ARG 104 HG2 -0.01 -0.01 0.13 -0.04 1.67 1.73 2a11A1 ARG 104 HG3 -0.00 0.07 0.06 -0.04 1.67 1.76 2a11A1 ARG 104 HD2 0.01 -0.09 0.07 -0.04 3.22 3.16 2a11A1 ARG 104 HD3 -0.01 0.08 0.04 -0.04 3.22 3.29 2a11A1 GLY 105 H 0.02 0.08 -0.09 -0.55 8.43 7.90 2a11A1 GLY 105 HA2 0.01 0.13 0.31 -0.51 4.01 3.95 2a11A1 GLY 105 HA3 0.02 0.03 0.29 -0.51 4.01 3.84 2a11A1 GLU 106 H 0.03 0.02 -0.12 -0.55 8.60 7.98 2a11A1 GLU 106 HA -0.00 0.05 0.30 -0.75 4.29 3.89 2a11A1 GLU 106 HB2 0.03 -0.05 0.11 -0.04 2.09 2.14 2a11A1 GLU 106 HB3 -0.00 -0.00 0.02 -0.04 1.99 1.97 2a11A1 GLU 106 HG2 -0.25 -0.06 0.01 -0.04 2.34 2.01 2a11A1 GLU 106 HG3 -0.12 0.01 -0.05 -0.04 2.34 2.14 2a11A1 ALA 107 H 0.01 0.60 -0.57 -0.55 8.40 7.90 2a11A1 ALA 107 HA -0.01 -0.09 0.33 -0.75 4.34 3.82 2a11A1 ALA 107 HB3 0.02 0.07 0.01 -0.04 1.41 1.47 2a11A1 ASN 108 H 0.00 0.53 0.11 -0.55 8.53 8.63 2a11A1 ASN 108 HA -0.00 0.10 0.59 -0.75 4.76 4.70 2a11A1 ASN 108 HB2 0.00 -0.01 0.18 -0.04 2.88 3.00 2a11A1 ASN 108 HB3 0.00 -0.01 0.12 -0.04 2.79 2.86 2a11A1 ASN 108 HD21 0.01 -0.07 -0.05 -0.04 7.03 6.88 2a11A1 ASN 108 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 2a11A1 THR 109 H -0.00 0.32 -0.54 -0.55 8.28 7.50 2a11A1 THR 109 HA -0.00 0.19 0.75 -0.75 4.39 4.58 2a11A1 THR 109 HB -0.00 -0.06 0.12 -0.04 4.32 4.34 2a11A1 THR 109 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 2a11A1 GLY 110 H -0.01 0.29 -0.34 -0.55 8.43 7.82 2a11A1 GLY 110 HA2 -0.01 0.06 0.28 -0.51 4.01 3.83 2a11A1 GLY 110 HA3 -0.01 0.16 0.63 -0.51 4.01 4.28 2a11A1 GLY 111 H -0.02 0.35 -0.16 -0.55 8.43 8.05 2a11A1 GLY 111 HA2 -0.06 -0.08 0.34 -0.51 4.01 3.71 2a11A1 GLY 111 HA3 -0.06 0.11 0.24 -0.51 4.01 3.79 2a11A1 ALA 112 H -0.03 0.19 -0.27 -0.55 8.40 7.75 2a11A1 ALA 112 HA -0.03 0.06 0.35 -0.75 4.34 3.96 2a11A1 ALA 112 HB3 -0.02 0.02 -0.00 -0.04 1.41 1.36 2a11A1 ASP 113 H -0.02 0.61 -0.41 -0.55 8.40 8.03 2a11A1 ASP 113 HA -0.01 0.18 0.89 -0.75 4.63 4.93 2a11A1 ASP 113 HB2 -0.01 0.00 -0.10 -0.04 2.71 2.56 2a11A1 ASP 113 HB3 -0.01 0.02 -0.00 -0.04 2.70 2.67 2a11A1 LYS 114 H -0.02 0.36 -0.00 -0.55 8.42 8.20 2a11A1 LYS 114 HA -0.00 0.06 0.49 -0.75 4.32 4.11 2a11A1 LYS 114 HB2 -0.03 0.18 0.20 -0.04 1.87 2.18 2a11A1 LYS 114 HB3 -0.02 -0.30 0.19 -0.04 1.79 1.62 2a11A1 LYS 114 HG2 0.00 0.00 0.08 -0.04 1.46 1.50 2a11A1 LYS 114 HG3 -0.01 0.11 0.00 -0.04 1.46 1.52 2a11A1 LYS 114 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 2a11A1 LYS 114 HD3 0.01 -0.18 0.02 -0.04 1.68 1.50 2a11A1 LYS 114 HE2 0.01 0.07 0.02 -0.04 2.99 3.05 2a11A1 LYS 114 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 2a11A1 SER 115 H 0.01 0.26 0.29 -0.55 8.46 8.47 2a11A1 SER 115 HA 0.01 0.10 0.36 -0.75 4.49 4.20 2a11A1 SER 115 HB2 0.02 0.03 0.01 -0.04 3.95 3.96 2a11A1 SER 115 HB3 0.01 0.13 0.17 -0.04 3.93 4.20 2a11A1 SER 116 H 0.02 0.09 -0.30 -0.55 8.46 7.72 2a11A1 SER 116 HA 0.03 0.06 0.38 -0.75 4.49 4.21 2a11A1 SER 116 HB2 0.03 0.04 0.08 -0.04 3.95 4.05 2a11A1 SER 116 HB3 0.03 -0.04 0.05 -0.04 3.93 3.93 2a11A1 ILE 117 H 0.02 0.22 -0.16 -0.55 8.25 7.78 2a11A1 ILE 117 HA 0.10 -0.01 0.47 -0.75 4.18 3.99 2a11A1 ILE 117 HB -0.04 0.25 0.15 -0.04 1.89 2.21 2a11A1 ILE 117 HG12 -0.01 -0.07 0.03 -0.04 1.49 1.40 2a11A1 ILE 117 HG13 -0.02 -0.08 0.06 -0.04 1.21 1.13 2a11A1 ILE 117 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.70 2a11A1 ILE 117 HD13 -0.33 0.02 0.04 -0.04 0.88 0.57 2a11A1 LEU 118 H 0.02 0.54 -0.17 -0.55 8.37 8.21 2a11A1 LEU 118 HA 0.02 0.03 0.32 -0.75 4.35 3.97 2a11A1 LEU 118 HB2 0.02 0.03 0.10 -0.04 1.64 1.75 2a11A1 LEU 118 HB3 0.02 0.00 0.02 -0.04 1.64 1.64 2a11A1 LEU 118 HG 0.00 0.05 -0.29 -0.04 1.64 1.36 2a11A1 LEU 118 HD13 0.00 0.03 -0.05 -0.04 0.93 0.87 2a11A1 LEU 118 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 2a11A1 ALA 119 H 0.03 0.75 -0.11 -0.55 8.40 8.52 2a11A1 ALA 119 HA 0.05 0.04 0.29 -0.75 4.34 3.96 2a11A1 ALA 119 HB3 0.04 0.04 0.12 -0.04 1.41 1.57 2a11A1 ASP 120 H 0.05 0.49 -0.10 -0.55 8.40 8.30 2a11A1 ASP 120 HA 0.05 0.01 0.38 -0.75 4.63 4.31 2a11A1 ASP 120 HB2 0.08 0.10 0.17 -0.04 2.71 3.02 2a11A1 ASP 120 HB3 0.05 -0.07 -0.01 -0.04 2.70 2.62 2a11A1 GLY 121 H 0.06 0.57 -0.25 -0.55 8.43 8.26 2a11A1 GLY 121 HA2 0.04 0.05 0.36 -0.51 4.01 3.95 2a11A1 GLY 121 HA3 0.04 0.08 0.24 -0.51 4.01 3.87 2a11A1 MET 122 H 0.04 0.61 -0.15 -0.55 8.47 8.42 2a11A1 MET 122 HA 0.04 -0.00 0.38 -0.75 4.52 4.18 2a11A1 MET 122 HB2 0.05 0.10 0.13 -0.04 2.15 2.39 2a11A1 MET 122 HB3 0.08 0.07 0.10 -0.04 2.03 2.24 2a11A1 MET 122 HG2 0.08 0.07 -0.01 -0.04 2.63 2.73 2a11A1 MET 122 HG3 0.15 -0.05 -0.10 -0.04 2.56 2.52 2a11A1 MET 122 HE3 0.06 -0.02 -0.01 -0.04 2.10 2.09 2a11A1 GLU 123 H 0.05 0.54 -0.22 -0.55 8.60 8.43 2a11A1 GLU 123 HA 0.04 0.02 0.38 -0.75 4.29 3.97 2a11A1 GLU 123 HB2 0.03 0.10 0.15 -0.04 2.09 2.34 2a11A1 GLU 123 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 2a11A1 GLU 123 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.23 2a11A1 GLU 123 HG3 0.05 0.12 0.00 -0.04 2.34 2.47 2a11A1 SER 124 H 0.03 0.55 -0.19 -0.55 8.46 8.31 2a11A1 SER 124 HA 0.03 -0.08 0.04 -0.75 4.49 3.72 2a11A1 SER 124 HB2 0.02 0.24 0.19 -0.04 3.95 4.36 2a11A1 SER 124 HB3 0.02 -0.10 0.09 -0.04 3.93 3.90 2a11A1 LEU 125 H 0.03 0.59 -0.16 -0.55 8.37 8.28 2a11A1 LEU 125 HA 0.02 -0.02 0.42 -0.75 4.35 4.01 2a11A1 LEU 125 HB2 0.04 0.20 0.14 -0.04 1.64 1.97 2a11A1 LEU 125 HB3 0.02 -0.05 -0.02 -0.04 1.64 1.55 2a11A1 LEU 125 HG 0.02 0.19 -0.02 -0.04 1.64 1.79 2a11A1 LEU 125 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 2a11A1 LEU 125 HD23 -0.01 -0.03 -0.09 -0.04 0.89 0.73 2a11A1 LEU 126 H 0.05 0.52 -0.14 -0.55 8.37 8.25 2a11A1 LEU 126 HA 0.07 0.02 0.36 -0.75 4.35 4.04 2a11A1 LEU 126 HB2 0.02 0.11 0.16 -0.04 1.64 1.89 2a11A1 LEU 126 HB3 0.02 -0.06 0.04 -0.04 1.64 1.60 2a11A1 LEU 126 HG 0.09 0.27 0.07 -0.04 1.64 2.03 2a11A1 LEU 126 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.92 2a11A1 LEU 126 HD23 0.12 -0.01 -0.04 -0.04 0.89 0.91 2a11A1 GLY 127 H 0.02 0.52 -0.30 -0.55 8.43 8.12 2a11A1 GLY 127 HA2 0.01 -0.05 0.33 -0.51 4.01 3.79 2a11A1 GLY 127 HA3 0.02 0.17 0.37 -0.51 4.01 4.06 2a11A1 ALA 128 H 0.03 0.59 -0.09 -0.55 8.40 8.39 2a11A1 ALA 128 HA 0.02 -0.03 0.41 -0.75 4.34 3.98 2a11A1 ALA 128 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 2a11A1 ILE 129 H 0.05 0.78 -0.08 -0.55 8.25 8.45 2a11A1 ILE 129 HA 0.03 0.01 0.35 -0.75 4.18 3.81 2a11A1 ILE 129 HB 0.10 0.10 0.13 -0.04 1.89 2.19 2a11A1 ILE 129 HG12 0.12 -0.06 -0.08 -0.04 1.49 1.43 2a11A1 ILE 129 HG13 0.06 0.10 -0.00 -0.04 1.21 1.33 2a11A1 ILE 129 HG23 0.19 -0.01 -0.22 -0.04 0.93 0.84 2a11A1 ILE 129 HD13 0.07 -0.00 -0.12 -0.04 0.88 0.78 2a11A1 TYR 130 H 0.17 0.66 -0.17 -0.55 8.29 8.40 2a11A1 TYR 130 HA 0.02 -0.02 0.31 -0.75 4.56 4.12 2a11A1 TYR 130 HB2 -0.00 0.02 0.05 -0.04 3.06 3.09 2a11A1 TYR 130 HB3 -0.01 0.16 0.09 -0.04 2.98 3.18 2a11A1 TYR 130 HD2 -0.01 0.05 -0.22 -0.04 7.15 6.93 2a11A1 TYR 130 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 2a11A1 LEU 131 H 0.12 0.48 -0.28 -0.55 8.37 8.13 2a11A1 LEU 131 HA 0.01 -0.00 0.42 -0.75 4.35 4.03 2a11A1 LEU 131 HB2 0.09 0.07 0.12 -0.04 1.64 1.88 2a11A1 LEU 131 HB3 0.00 0.07 0.15 -0.04 1.64 1.82 2a11A1 LEU 131 HG -0.01 0.01 -0.09 -0.04 1.64 1.51 2a11A1 LEU 131 HD13 0.06 -0.01 0.02 -0.04 0.93 0.96 2a11A1 LEU 131 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.81 2a11A1 GLN 132 H -0.12 0.58 -0.08 -0.55 8.47 8.30 2a11A1 GLN 132 HA -0.17 0.03 0.48 -0.75 4.36 3.94 2a11A1 GLN 132 HB2 -0.23 -0.04 0.13 -0.04 2.15 1.97 2a11A1 GLN 132 HB3 -0.70 0.06 0.15 -0.04 2.02 1.49 2a11A1 GLN 132 HG2 -0.31 0.00 0.11 -0.04 2.40 2.16 2a11A1 GLN 132 HG3 -0.57 0.02 -0.03 -0.04 2.39 1.77 2a11A1 GLN 132 HE21 -0.05 -0.05 0.05 -0.04 6.97 6.88 2a11A1 GLN 132 HE22 -0.06 0.02 0.05 -0.04 7.69 7.66 2a11A1 HIS 133 H -0.15 0.62 0.04 -0.55 8.41 8.37 2a11A1 HIS 133 HA -0.05 0.21 1.04 -0.75 4.63 5.07 2a11A1 HIS 133 HB2 -0.03 0.05 0.08 -0.04 3.26 3.32 2a11A1 HIS 133 HB3 -0.03 -0.10 0.06 -0.04 3.20 3.09 2a11A1 HIS 133 HD2 0.00 -0.02 0.01 -0.04 6.97 6.91 2a11A1 HIS 133 HE1 -0.01 -0.03 0.04 -0.04 7.75 7.71 2a11A1 GLY 134 H -0.15 0.28 0.14 -0.55 8.43 8.15 2a11A1 GLY 134 HA2 -0.45 0.12 0.40 -0.51 4.01 3.56 2a11A1 GLY 134 HA3 -0.14 0.18 0.97 -0.51 4.01 4.51 2a11A1 MET 135 H -0.22 0.19 0.16 -0.55 8.47 8.06 2a11A1 MET 135 HA 0.23 0.07 0.35 -0.75 4.52 4.42 2a11A1 MET 135 HB2 0.18 0.04 0.15 -0.04 2.15 2.49 2a11A1 MET 135 HB3 0.03 -0.02 0.15 -0.04 2.03 2.15 2a11A1 MET 135 HG2 0.08 0.04 -0.02 -0.04 2.63 2.68 2a11A1 MET 135 HG3 0.07 0.00 -0.23 -0.04 2.56 2.36 2a11A1 MET 135 HE3 0.01 0.01 -0.04 -0.04 2.10 2.05 2a11A1 GLU 136 H -0.00 0.14 -0.07 -0.55 8.60 8.12 2a11A1 GLU 136 HA 0.02 0.09 0.40 -0.75 4.29 4.04 2a11A1 GLU 136 HB2 -0.01 0.03 0.06 -0.04 2.09 2.13 2a11A1 GLU 136 HB3 -0.00 0.06 0.03 -0.04 1.99 2.04 2a11A1 GLU 136 HG2 -0.00 -0.05 0.07 -0.04 2.34 2.31 2a11A1 GLU 136 HG3 -0.01 0.06 0.03 -0.04 2.34 2.38 2a11A1 LYS 137 H 0.01 0.17 -0.28 -0.55 8.42 7.77 2a11A1 LYS 137 HA -0.01 0.08 0.45 -0.75 4.32 4.09 2a11A1 LYS 137 HB2 -0.03 0.01 0.02 -0.04 1.87 1.83 2a11A1 LYS 137 HB3 0.04 0.08 -0.03 -0.04 1.79 1.84 2a11A1 LYS 137 HG2 -0.21 0.01 -0.04 -0.04 1.46 1.18 2a11A1 LYS 137 HG3 0.01 0.00 -0.27 -0.04 1.46 1.16 2a11A1 LYS 137 HD2 -0.08 0.09 -0.04 -0.04 1.69 1.62 2a11A1 LYS 137 HD3 -0.03 -0.08 0.11 -0.04 1.68 1.64 2a11A1 LYS 137 HE2 -0.06 -0.05 0.00 -0.04 2.99 2.84 2a11A1 LYS 137 HE3 -0.16 0.01 0.01 -0.04 2.99 2.81 2a11A1 ALA 138 H 0.07 0.45 -0.16 -0.55 8.40 8.21 2a11A1 ALA 138 HA 0.09 0.02 0.31 -0.75 4.34 4.01 2a11A1 ALA 138 HB3 0.18 0.01 0.01 -0.04 1.41 1.56 2a11A1 ARG 139 H 0.06 0.63 -0.23 -0.55 8.46 8.37 2a11A1 ARG 139 HA 0.03 -0.02 0.33 -0.75 4.34 3.92 2a11A1 ARG 139 HB2 0.03 0.05 0.09 -0.04 1.90 2.03 2a11A1 ARG 139 HB3 0.02 0.13 0.15 -0.04 1.80 2.06 2a11A1 ARG 139 HG2 0.01 -0.01 -0.08 -0.04 1.67 1.55 2a11A1 ARG 139 HG3 0.01 -0.04 0.02 -0.04 1.67 1.61 2a11A1 ARG 139 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.16 2a11A1 ARG 139 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 2a11A1 GLU 140 H 0.02 0.58 -0.08 -0.55 8.60 8.58 2a11A1 GLU 140 HA 0.02 -0.03 0.35 -0.75 4.29 3.87 2a11A1 GLU 140 HB2 0.01 0.08 0.21 -0.04 2.09 2.35 2a11A1 GLU 140 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 2a11A1 GLU 140 HG2 -0.00 -0.07 0.06 -0.04 2.34 2.29 2a11A1 GLU 140 HG3 0.00 0.31 0.18 -0.04 2.34 2.79 2a11A1 VAL 141 H 0.03 0.58 -0.03 -0.55 8.24 8.28 2a11A1 VAL 141 HA 0.04 0.06 0.39 -0.75 4.13 3.87 2a11A1 VAL 141 HB 0.07 0.01 0.14 -0.04 2.12 2.29 2a11A1 VAL 141 HG13 0.06 0.01 -0.03 -0.04 0.97 0.97 2a11A1 VAL 141 HG23 0.03 0.06 0.03 -0.04 0.95 1.03 2a11A1 ILE 142 H 0.07 0.65 -0.18 -0.55 8.25 8.25 2a11A1 ILE 142 HA 0.27 -0.04 0.41 -0.75 4.18 4.07 2a11A1 ILE 142 HB 0.02 0.11 0.12 -0.04 1.89 2.11 2a11A1 ILE 142 HG12 0.04 -0.06 -0.00 -0.04 1.49 1.42 2a11A1 ILE 142 HG13 0.07 0.04 0.05 -0.04 1.21 1.33 2a11A1 ILE 142 HG23 -0.16 -0.02 -0.16 -0.04 0.93 0.55 2a11A1 ILE 142 HD13 -0.03 -0.04 -0.18 -0.04 0.88 0.59 2a11A1 LEU 143 H 0.06 0.84 0.03 -0.55 8.37 8.75 2a11A1 LEU 143 HA 0.08 -0.03 0.34 -0.75 4.35 3.98 2a11A1 LEU 143 HB2 0.03 0.12 0.16 -0.04 1.64 1.91 2a11A1 LEU 143 HB3 0.04 -0.04 -0.00 -0.04 1.64 1.59 2a11A1 LEU 143 HG 0.02 -0.04 -0.00 -0.04 1.64 1.58 2a11A1 LEU 143 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.85 2a11A1 LEU 143 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 2a11A1 ARG 144 H 0.06 0.56 -0.30 -0.55 8.46 8.23 2a11A1 ARG 144 HA 0.03 -0.01 0.50 -0.75 4.34 4.11 2a11A1 ARG 144 HB2 0.02 -0.05 0.09 -0.04 1.90 1.92 2a11A1 ARG 144 HB3 0.03 0.19 0.24 -0.04 1.80 2.23 2a11A1 ARG 144 HG2 0.00 0.04 -0.13 -0.04 1.67 1.55 2a11A1 ARG 144 HG3 0.01 -0.08 0.02 -0.04 1.67 1.57 2a11A1 ARG 144 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 2a11A1 ARG 144 HD3 0.01 -0.08 0.01 -0.04 3.22 3.11 2a11A1 LEU 145 H 0.08 0.62 0.19 -0.55 8.37 8.72 2a11A1 LEU 145 HA -0.08 0.06 0.45 -0.75 4.35 4.03 2a11A1 LEU 145 HB2 0.05 -0.00 0.12 -0.04 1.64 1.77 2a11A1 LEU 145 HB3 -0.34 -0.06 0.03 -0.04 1.64 1.22 2a11A1 LEU 145 HG -0.03 0.04 0.06 -0.04 1.64 1.66 2a11A1 LEU 145 HD13 0.07 0.09 0.01 -0.04 0.93 1.05 2a11A1 LEU 145 HD23 -0.06 -0.03 -0.02 -0.04 0.89 0.74 2a11A1 PHE 146 H 0.28 0.66 -0.23 -0.55 8.34 8.50 2a11A1 PHE 146 HA 0.01 0.09 0.86 -0.75 4.62 4.82 2a11A1 PHE 146 HB2 0.01 0.19 0.01 -0.04 3.15 3.32 2a11A1 PHE 146 HB3 0.01 -0.10 0.10 -0.04 3.06 3.02 2a11A1 PHE 146 HD2 0.00 0.09 0.04 -0.04 7.28 7.37 2a11A1 PHE 146 HE2 0.00 0.01 -0.05 -0.04 7.38 7.30 2a11A1 PHE 146 HZ 0.00 -0.07 -0.06 -0.04 7.32 7.16 2a11A1 GLY 147 H 0.07 0.35 -0.43 -0.55 8.43 7.87 2a11A1 GLY 147 HA2 0.07 -0.03 0.43 -0.51 4.01 3.98 2a11A1 GLY 147 HA3 0.04 0.08 0.39 -0.51 4.01 4.01 2a11A1 PRO 148 HA 0.02 0.07 0.56 -0.51 4.44 4.59 2a11A1 PRO 148 HB2 -0.01 -0.01 0.06 -0.04 2.28 2.28 2a11A1 PRO 148 HB3 -0.00 0.01 0.03 -0.04 2.02 2.02 2a11A1 PRO 148 HG2 -0.03 0.09 0.05 -0.04 2.03 2.10 2a11A1 PRO 148 HG3 -0.00 0.01 0.01 -0.04 2.03 2.00 2a11A1 PRO 148 HD2 -0.02 0.18 -0.14 -0.04 3.68 3.66 2a11A1 PRO 148 HD3 0.00 0.26 0.04 -0.04 3.65 3.91 2a11A1 LEU 149 H 0.02 0.24 -0.02 -0.55 8.37 8.06 2a11A1 LEU 149 HA 0.03 0.00 0.34 -0.75 4.35 3.98 2a11A1 LEU 149 HB2 0.02 0.03 0.17 -0.04 1.64 1.81 2a11A1 LEU 149 HB3 0.16 0.09 0.05 -0.04 1.64 1.89 2a11A1 LEU 149 HG 0.09 -0.01 0.02 -0.04 1.64 1.69 2a11A1 LEU 149 HD13 0.02 -0.02 0.05 -0.04 0.93 0.94 2a11A1 LEU 149 HD23 0.11 0.01 0.07 -0.04 0.89 1.04 2a11A1 LEU 150 H 0.09 0.42 -0.65 -0.55 8.37 7.68 2a11A1 LEU 150 HA 0.07 0.00 0.43 -0.75 4.35 4.10 2a11A1 LEU 150 HB2 0.08 0.23 0.11 -0.04 1.64 2.02 2a11A1 LEU 150 HB3 0.08 -0.05 -0.04 -0.04 1.64 1.58 2a11A1 LEU 150 HG 0.12 0.16 -0.02 -0.04 1.64 1.85 2a11A1 LEU 150 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.87 2a11A1 LEU 150 HD23 0.04 -0.04 -0.01 -0.04 0.89 0.84 2a11A1 ASP 151 H 0.05 0.37 0.06 -0.55 8.40 8.33 2a11A1 ASP 151 HA 0.07 -0.01 0.35 -0.75 4.63 4.29 2a11A1 ASP 151 HB2 0.03 0.05 0.10 -0.04 2.71 2.85 2a11A1 ASP 151 HB3 0.03 -0.08 0.09 -0.04 2.70 2.70 2a11A1 ALA 152 H 0.04 0.35 -0.63 -0.55 8.40 7.61 2a11A1 ALA 152 HA 0.03 0.01 0.47 -0.75 4.34 4.09 2a11A1 ALA 152 HB3 0.03 0.01 0.01 -0.04 1.41 1.41 2a11A1 ALA 153 H 0.05 0.48 -0.03 -0.55 8.40 8.34 2a11A1 ALA 153 HA 0.03 -0.08 0.35 -0.75 4.34 3.88 2a11A1 ALA 153 HB3 0.02 0.02 0.18 -0.04 1.41 1.59 2a11A1 PRO 154 HA 0.10 -0.05 0.36 -0.51 4.44 4.34 2a11A1 PRO 154 HB2 0.06 0.07 -0.04 -0.04 2.28 2.34 2a11A1 PRO 154 HB3 0.11 -0.08 0.08 -0.04 2.02 2.09 2a11A1 PRO 154 HG2 0.13 0.02 0.01 -0.04 2.03 2.15 2a11A1 PRO 154 HG3 0.38 -0.06 -0.00 -0.04 2.03 2.31 2a11A1 PRO 154 HD2 0.07 0.38 -0.68 -0.04 3.68 3.41 2a11A1 PRO 154 HD3 0.09 0.33 0.04 -0.04 3.65 4.07 2a11A1 THR 155 H 0.04 0.77 -0.54 -0.55 8.28 7.99 2a11A1 THR 155 HA 0.02 0.16 0.83 -0.75 4.39 4.65 2a11A1 THR 155 HB 0.02 0.09 0.07 -0.04 4.32 4.46 2a11A1 THR 155 HG23 0.01 -0.03 0.03 -0.04 1.22 1.19