============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 53 1.000 31.193 -7.668 25.968 -99.200 -91.000 TYR 63 0.840 34.576 -9.659 19.095 -99.200 -91.000 PHE 83 1.000 24.822 10.830 9.651 -99.200 -91.000 PHE 88 1.000 22.837 -1.011 11.932 -99.200 -91.000 TYR 103 0.840 18.956 -13.611 9.791 -99.200 -91.000 PHE 114 1.000 18.293 -0.418 7.997 -99.200 -91.000 PHE 124 1.000 30.082 -8.440 3.290 -99.200 -91.000 HIS 132 0.900 9.965 -1.929 11.425 -99.200 -91.000 PHE 138 1.000 15.496 -12.407 12.564 -99.200 -91.000 TYR 163 0.840 32.929 15.111 32.735 -99.200 -91.000 TYR 170 0.840 20.900 8.028 24.191 -99.200 -91.000 PHE 179 1.000 26.917 16.489 32.976 -99.200 -91.000 TYR 183 0.840 31.293 20.965 32.614 -99.200 -91.000 TYR 184 0.840 27.216 27.574 28.952 -99.200 -91.000 HIS 187 0.900 32.678 23.512 35.281 -99.200 -91.000 PHE 190 1.000 26.445 23.472 26.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x1pA1 MET 1 HA 0.02 -0.01 0.25 -0.75 4.52 4.02 1x1pA1 MET 1 HB2 0.02 0.02 0.13 -0.04 2.15 2.28 1x1pA1 MET 1 HB3 0.03 -0.18 0.19 -0.04 2.03 2.02 1x1pA1 MET 1 HG2 0.02 0.05 0.04 -0.04 2.63 2.70 1x1pA1 MET 1 HG3 0.03 -0.00 0.02 -0.04 2.56 2.57 1x1pA1 MET 1 HE3 0.03 0.01 0.01 -0.04 2.10 2.10 1x1pA1 LYS 2 H 0.02 0.16 0.16 -0.55 8.42 8.20 1x1pA1 LYS 2 HA 0.02 0.19 0.91 -0.75 4.32 4.68 1x1pA1 LYS 2 HB2 -0.00 -0.09 0.25 -0.04 1.87 1.99 1x1pA1 LYS 2 HB3 -0.00 0.07 -0.07 -0.04 1.79 1.75 1x1pA1 LYS 2 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.36 1x1pA1 LYS 2 HG3 -0.02 0.14 -0.06 -0.04 1.46 1.47 1x1pA1 LYS 2 HD2 -0.01 0.00 -0.18 -0.04 1.69 1.46 1x1pA1 LYS 2 HD3 0.00 -0.02 -0.23 -0.04 1.68 1.40 1x1pA1 LYS 2 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.89 1x1pA1 LYS 2 HE3 -0.02 0.04 -0.07 -0.04 2.99 2.90 1x1pA1 ILE 3 H 0.04 0.76 0.42 -0.55 8.25 8.91 1x1pA1 ILE 3 HA 0.10 0.16 1.00 -0.75 4.18 4.69 1x1pA1 ILE 3 HB 0.07 -0.02 0.05 -0.04 1.89 1.95 1x1pA1 ILE 3 HG12 0.07 0.05 -0.09 -0.04 1.49 1.48 1x1pA1 ILE 3 HG13 0.09 -0.03 -0.04 -0.04 1.21 1.19 1x1pA1 ILE 3 HG23 0.26 -0.00 -0.05 -0.04 0.93 1.10 1x1pA1 ILE 3 HD13 0.14 0.01 -0.22 -0.04 0.88 0.77 1x1pA1 ALA 4 H 0.13 0.48 0.40 -0.55 8.40 8.85 1x1pA1 ALA 4 HA 0.05 0.25 1.19 -0.75 4.34 5.08 1x1pA1 ALA 4 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 1x1pA1 GLY 5 H 0.04 0.59 0.38 -0.55 8.43 8.89 1x1pA1 GLY 5 HA2 0.07 0.31 0.95 -0.51 4.01 4.83 1x1pA1 GLY 5 HA3 0.04 0.00 -0.04 -0.51 4.01 3.49 1x1pA1 ILE 6 H 0.02 0.42 0.37 -0.55 8.25 8.51 1x1pA1 ILE 6 HA -0.14 0.39 1.02 -0.75 4.18 4.69 1x1pA1 ILE 6 HB -0.10 0.07 -0.10 -0.04 1.89 1.72 1x1pA1 ILE 6 HG12 -0.65 -0.06 -0.08 -0.04 1.49 0.67 1x1pA1 ILE 6 HG13 -1.35 -0.01 -0.12 -0.04 1.21 -0.30 1x1pA1 ILE 6 HG23 0.10 -0.03 -0.10 -0.04 0.93 0.86 1x1pA1 ILE 6 HD13 -0.36 0.07 -0.08 -0.04 0.88 0.47 1x1pA1 ASP 7 H -0.31 0.65 0.37 -0.55 8.40 8.56 1x1pA1 ASP 7 HA 0.09 -0.00 0.45 -0.75 4.63 4.42 1x1pA1 ASP 7 HB2 0.02 0.08 -0.28 -0.04 2.71 2.48 1x1pA1 ASP 7 HB3 0.02 0.01 -0.14 -0.04 2.70 2.55 1x1pA1 GLU 8 H 0.16 0.20 0.20 -0.55 8.60 8.61 1x1pA1 GLU 8 HA 0.06 0.11 0.94 -0.75 4.29 4.64 1x1pA1 GLU 8 HB2 0.15 0.27 0.17 -0.04 2.09 2.64 1x1pA1 GLU 8 HB3 0.36 -0.18 -0.19 -0.04 1.99 1.95 1x1pA1 GLU 8 HG2 0.15 0.14 -0.47 -0.04 2.34 2.12 1x1pA1 GLU 8 HG3 0.18 0.03 -0.10 -0.04 2.34 2.41 1x1pA1 ALA 9 H 0.07 0.24 0.13 -0.55 8.40 8.29 1x1pA1 ALA 9 HA 0.07 -0.04 0.58 -0.75 4.34 4.20 1x1pA1 ALA 9 HB3 0.07 -0.01 -0.13 -0.04 1.41 1.29 1x1pA1 GLY 10 H 0.07 0.03 0.21 -0.55 8.43 8.20 1x1pA1 GLY 10 HA2 0.05 -0.10 0.36 -0.51 4.01 3.81 1x1pA1 GLY 10 HA3 0.31 0.19 0.48 -0.51 4.01 4.49 1x1pA1 ARG 11 H 0.20 -0.01 0.05 -0.55 8.46 8.15 1x1pA1 ARG 11 HA 0.11 0.30 0.99 -0.75 4.34 4.99 1x1pA1 ARG 11 HB2 0.06 -0.12 0.16 -0.04 1.90 1.96 1x1pA1 ARG 11 HB3 0.06 -0.00 -0.03 -0.04 1.80 1.80 1x1pA1 ARG 11 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.59 1x1pA1 ARG 11 HG3 0.05 0.08 -0.15 -0.04 1.67 1.61 1x1pA1 ARG 11 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.14 1x1pA1 ARG 11 HD3 0.02 -0.15 -0.30 -0.04 3.22 2.76 1x1pA1 GLY 12 H 0.22 0.00 0.06 -0.55 8.43 8.17 1x1pA1 GLY 12 HA2 0.05 0.34 0.94 -0.51 4.01 4.83 1x1pA1 GLY 12 HA3 0.09 -0.06 0.37 -0.51 4.01 3.90 1x1pA1 PRO 13 HA -0.77 -0.03 0.66 -0.51 4.44 3.79 1x1pA1 PRO 13 HB2 -0.40 0.34 -0.07 -0.04 2.28 2.11 1x1pA1 PRO 13 HB3 -0.76 -0.07 -0.04 -0.04 2.02 1.11 1x1pA1 PRO 13 HG2 -0.13 0.00 -0.11 -0.04 2.03 1.75 1x1pA1 PRO 13 HG3 -0.09 0.13 -0.19 -0.04 2.03 1.83 1x1pA1 PRO 13 HD2 -0.02 0.19 0.04 -0.04 3.68 3.85 1x1pA1 PRO 13 HD3 0.09 0.00 -0.50 -0.04 3.65 3.20 1x1pA1 VAL 14 H -0.29 0.60 0.51 -0.55 8.24 8.51 1x1pA1 VAL 14 HA -0.13 0.27 0.89 -0.75 4.13 4.41 1x1pA1 VAL 14 HB -0.11 -0.03 0.01 -0.04 2.12 1.95 1x1pA1 VAL 14 HG13 -0.14 0.00 -0.10 -0.04 0.97 0.69 1x1pA1 VAL 14 HG23 -0.07 -0.01 -0.04 -0.04 0.95 0.79 1x1pA1 ILE 15 H -0.22 0.32 0.35 -0.55 8.25 8.15 1x1pA1 ILE 15 HA -0.13 0.38 0.94 -0.75 4.18 4.62 1x1pA1 ILE 15 HB -0.12 -0.12 0.09 -0.04 1.89 1.69 1x1pA1 ILE 15 HG12 -0.09 0.12 -0.17 -0.04 1.49 1.31 1x1pA1 ILE 15 HG13 -0.08 -0.14 -0.32 -0.04 1.21 0.62 1x1pA1 ILE 15 HG23 -0.14 0.02 -0.02 -0.04 0.93 0.75 1x1pA1 ILE 15 HD13 0.08 -0.02 -0.08 -0.04 0.88 0.82 1x1pA1 GLY 16 H -0.10 0.13 0.13 -0.55 8.43 8.04 1x1pA1 GLY 16 HA2 -0.07 -0.01 0.32 -0.51 4.01 3.74 1x1pA1 GLY 16 HA3 -0.10 0.12 0.53 -0.51 4.01 4.05 1x1pA1 PRO 17 HA -0.04 0.26 0.60 -0.51 4.44 4.74 1x1pA1 PRO 17 HB2 -0.00 0.03 -0.13 -0.04 2.28 2.14 1x1pA1 PRO 17 HB3 -0.01 -0.00 -0.03 -0.04 2.02 1.93 1x1pA1 PRO 17 HG2 -0.01 -0.02 -0.03 -0.04 2.03 1.93 1x1pA1 PRO 17 HG3 -0.01 0.01 -0.00 -0.04 2.03 1.99 1x1pA1 PRO 17 HD2 -0.04 0.08 0.20 -0.04 3.68 3.88 1x1pA1 PRO 17 HD3 -0.03 0.08 0.10 -0.04 3.65 3.76 1x1pA1 MET 18 H -0.02 0.68 0.10 -0.55 8.47 8.68 1x1pA1 MET 18 HA 0.00 0.10 0.59 -0.75 4.52 4.46 1x1pA1 MET 18 HB2 -0.03 0.20 -0.15 -0.04 2.15 2.14 1x1pA1 MET 18 HB3 0.01 -0.12 -0.03 -0.04 2.03 1.85 1x1pA1 MET 18 HG2 -0.01 -0.01 -0.08 -0.04 2.63 2.49 1x1pA1 MET 18 HG3 -0.01 -0.03 -0.07 -0.04 2.56 2.41 1x1pA1 MET 18 HE3 0.10 -0.04 -0.13 -0.04 2.10 1.99 1x1pA1 VAL 19 H 0.05 0.28 0.11 -0.55 8.24 8.12 1x1pA1 VAL 19 HA 0.04 0.43 1.26 -0.75 4.13 5.10 1x1pA1 VAL 19 HB 0.05 -0.07 0.12 -0.04 2.12 2.17 1x1pA1 VAL 19 HG13 0.05 -0.01 -0.22 -0.04 0.97 0.75 1x1pA1 VAL 19 HG23 0.03 0.02 -0.25 -0.04 0.95 0.70 1x1pA1 ILE 20 H 0.04 0.68 0.34 -0.55 8.25 8.76 1x1pA1 ILE 20 HA 0.01 0.15 1.06 -0.75 4.18 4.65 1x1pA1 ILE 20 HB 0.04 -0.00 0.12 -0.04 1.89 2.01 1x1pA1 ILE 20 HG12 0.21 -0.04 -0.24 -0.04 1.49 1.37 1x1pA1 ILE 20 HG13 0.18 0.00 -0.13 -0.04 1.21 1.22 1x1pA1 ILE 20 HG23 -0.14 0.01 -0.18 -0.04 0.93 0.58 1x1pA1 ILE 20 HD13 0.11 -0.03 -0.39 -0.04 0.88 0.52 1x1pA1 ALA 21 H -0.08 0.63 0.35 -0.55 8.40 8.76 1x1pA1 ALA 21 HA 0.00 0.39 1.27 -0.75 4.34 5.24 1x1pA1 ALA 21 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.35 1x1pA1 ALA 22 H 0.01 0.70 0.38 -0.55 8.40 8.94 1x1pA1 ALA 22 HA -0.05 0.27 1.12 -0.75 4.34 4.93 1x1pA1 ALA 22 HB3 -0.02 0.00 -0.01 -0.04 1.41 1.34 1x1pA1 VAL 23 H 0.00 0.61 0.40 -0.55 8.24 8.70 1x1pA1 VAL 23 HA 0.07 0.21 1.09 -0.75 4.13 4.76 1x1pA1 VAL 23 HB 0.01 0.05 0.08 -0.04 2.12 2.22 1x1pA1 VAL 23 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.66 1x1pA1 VAL 23 HG23 -0.00 -0.03 -0.05 -0.04 0.95 0.83 1x1pA1 VAL 24 H 0.04 0.68 0.32 -0.55 8.24 8.73 1x1pA1 VAL 24 HA 0.03 0.28 1.13 -0.75 4.13 4.81 1x1pA1 VAL 24 HB -0.00 -0.11 0.03 -0.04 2.12 1.99 1x1pA1 VAL 24 HG13 -0.01 0.02 -0.27 -0.04 0.97 0.67 1x1pA1 VAL 24 HG23 -0.01 0.06 -0.30 -0.04 0.95 0.66 1x1pA1 VAL 25 H 0.03 0.73 0.38 -0.55 8.24 8.82 1x1pA1 VAL 25 HA 0.01 0.09 1.06 -0.75 4.13 4.54 1x1pA1 VAL 25 HB 0.01 0.08 -0.04 -0.04 2.12 2.13 1x1pA1 VAL 25 HG13 0.00 -0.01 -0.23 -0.04 0.97 0.70 1x1pA1 VAL 25 HG23 0.02 -0.02 -0.14 -0.04 0.95 0.77 1x1pA1 ASP 26 H 0.01 0.20 0.21 -0.55 8.40 8.27 1x1pA1 ASP 26 HA 0.01 0.30 0.74 -0.75 4.63 4.93 1x1pA1 ASP 26 HB2 0.00 0.08 0.14 -0.04 2.71 2.89 1x1pA1 ASP 26 HB3 0.01 -0.09 0.16 -0.04 2.70 2.74 1x1pA1 GLU 27 H 0.02 0.88 0.42 -0.55 8.60 9.37 1x1pA1 GLU 27 HA 0.03 -0.00 0.39 -0.75 4.29 3.95 1x1pA1 GLU 27 HB2 0.02 0.11 0.24 -0.04 2.09 2.42 1x1pA1 GLU 27 HB3 0.02 0.01 -0.03 -0.04 1.99 1.94 1x1pA1 GLU 27 HG2 0.04 -0.06 0.07 -0.04 2.34 2.36 1x1pA1 GLU 27 HG3 0.05 0.02 0.01 -0.04 2.34 2.38 1x1pA1 ASN 28 H 0.01 0.13 -0.19 -0.55 8.53 7.93 1x1pA1 ASN 28 HA 0.01 0.08 0.44 -0.75 4.76 4.53 1x1pA1 ASN 28 HB2 0.00 0.02 0.01 -0.04 2.88 2.87 1x1pA1 ASN 28 HB3 0.00 0.03 0.07 -0.04 2.79 2.85 1x1pA1 ASN 28 HD21 0.01 0.04 0.02 -0.04 7.03 7.05 1x1pA1 ASN 28 HD22 0.01 0.00 -0.02 -0.04 7.74 7.69 1x1pA1 SER 29 H 0.01 0.37 -0.26 -0.55 8.46 8.03 1x1pA1 SER 29 HA 0.00 0.13 0.74 -0.75 4.49 4.60 1x1pA1 SER 29 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 1x1pA1 SER 29 HB3 0.00 0.07 0.17 -0.04 3.93 4.13 1x1pA1 LEU 30 H 0.01 0.34 -0.26 -0.55 8.37 7.91 1x1pA1 LEU 30 HA 0.00 -0.03 0.30 -0.75 4.35 3.87 1x1pA1 LEU 30 HB2 0.01 0.10 0.14 -0.04 1.64 1.85 1x1pA1 LEU 30 HB3 0.00 0.07 0.06 -0.04 1.64 1.73 1x1pA1 LEU 30 HG 0.01 -0.03 -0.03 -0.04 1.64 1.55 1x1pA1 LEU 30 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.88 1x1pA1 LEU 30 HD23 -0.01 -0.05 -0.05 -0.04 0.89 0.74 1x1pA1 PRO 31 HA -0.01 -0.01 0.39 -0.51 4.44 4.30 1x1pA1 PRO 31 HB2 -0.00 0.08 0.01 -0.04 2.28 2.32 1x1pA1 PRO 31 HB3 -0.00 0.01 0.06 -0.04 2.02 2.04 1x1pA1 PRO 31 HG2 0.00 0.10 0.07 -0.04 2.03 2.16 1x1pA1 PRO 31 HG3 -0.00 -0.01 0.07 -0.04 2.03 2.04 1x1pA1 PRO 31 HD2 0.00 0.28 -0.40 -0.04 3.68 3.52 1x1pA1 PRO 31 HD3 0.00 0.25 0.10 -0.04 3.65 3.96 1x1pA1 LYS 32 H -0.00 0.35 -0.37 -0.55 8.42 7.84 1x1pA1 LYS 32 HA -0.01 0.00 0.38 -0.75 4.32 3.94 1x1pA1 LYS 32 HB2 -0.01 0.28 0.14 -0.04 1.87 2.25 1x1pA1 LYS 32 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.75 1x1pA1 LYS 32 HG2 -0.00 -0.05 0.06 -0.04 1.46 1.42 1x1pA1 LYS 32 HG3 -0.00 0.02 0.10 -0.04 1.46 1.54 1x1pA1 LYS 32 HD2 -0.00 0.06 0.08 -0.04 1.69 1.79 1x1pA1 LYS 32 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 1x1pA1 LYS 32 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 1x1pA1 LYS 32 HE3 -0.00 0.03 0.02 -0.04 2.99 2.99 1x1pA1 LEU 33 H -0.01 0.51 -0.23 -0.55 8.37 8.10 1x1pA1 LEU 33 HA -0.01 0.07 0.36 -0.75 4.35 4.01 1x1pA1 LEU 33 HB2 -0.01 0.17 0.08 -0.04 1.64 1.85 1x1pA1 LEU 33 HB3 -0.01 -0.12 -0.09 -0.04 1.64 1.37 1x1pA1 LEU 33 HG -0.01 0.12 -0.02 -0.04 1.64 1.69 1x1pA1 LEU 33 HD13 -0.01 -0.02 -0.17 -0.04 0.93 0.69 1x1pA1 LEU 33 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.76 1x1pA1 GLU 34 H -0.01 0.36 -0.14 -0.55 8.60 8.26 1x1pA1 GLU 34 HA -0.01 -0.08 0.54 -0.75 4.29 3.98 1x1pA1 GLU 34 HB2 -0.02 -0.04 0.11 -0.04 2.09 2.10 1x1pA1 GLU 34 HB3 -0.01 0.14 0.12 -0.04 1.99 2.20 1x1pA1 GLU 34 HG2 -0.02 0.02 0.01 -0.04 2.34 2.31 1x1pA1 GLU 34 HG3 -0.02 0.02 -0.05 -0.04 2.34 2.25 1x1pA1 GLU 35 H -0.01 0.58 -0.06 -0.55 8.60 8.57 1x1pA1 GLU 35 HA -0.01 0.00 0.37 -0.75 4.29 3.90 1x1pA1 GLU 35 HB2 -0.01 0.16 0.09 -0.04 2.09 2.29 1x1pA1 GLU 35 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 1x1pA1 GLU 35 HG2 -0.01 -0.06 -0.01 -0.04 2.34 2.22 1x1pA1 GLU 35 HG3 -0.01 0.28 -0.14 -0.04 2.34 2.43 1x1pA1 LEU 36 H -0.01 0.38 -0.45 -0.55 8.37 7.75 1x1pA1 LEU 36 HA -0.00 0.07 0.40 -0.75 4.35 4.07 1x1pA1 LEU 36 HB2 -0.01 0.06 0.04 -0.04 1.64 1.68 1x1pA1 LEU 36 HB3 -0.00 -0.07 0.07 -0.04 1.64 1.59 1x1pA1 LEU 36 HG -0.01 0.23 0.02 -0.04 1.64 1.84 1x1pA1 LEU 36 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 1x1pA1 LEU 36 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 1x1pA1 LYS 37 H -0.01 0.62 -0.85 -0.55 8.42 7.64 1x1pA1 LYS 37 HA -0.01 0.01 0.33 -0.75 4.32 3.89 1x1pA1 VAL 38 H -0.01 0.33 -0.10 -0.55 8.24 7.92 1x1pA1 VAL 38 HA 0.00 0.16 0.31 -0.75 4.13 3.84 1x1pA1 VAL 38 HB 0.00 -0.06 -0.14 -0.04 2.12 1.88 1x1pA1 VAL 38 HG13 -0.01 0.05 -0.05 -0.04 0.97 0.92 1x1pA1 VAL 38 HG23 -0.00 0.04 -0.06 -0.04 0.95 0.88 1x1pA1 ARG 39 H -0.01 0.12 -0.14 -0.55 8.46 7.88 1x1pA1 ARG 39 HA 0.00 0.14 0.36 -0.75 4.34 4.09 1x1pA1 ASP 40 H -0.00 0.27 -0.90 -0.55 8.40 7.22 1x1pA1 ASP 40 HA -0.00 0.08 0.71 -0.75 4.63 4.67 1x1pA1 ASP 40 HB2 -0.00 0.26 0.08 -0.04 2.71 3.01 1x1pA1 ASP 40 HB3 -0.00 -0.06 0.18 -0.04 2.70 2.78 1x1pA1 SER 41 H 0.01 0.43 -0.34 -0.55 8.46 8.01 1x1pA1 SER 41 HA 0.01 0.12 0.59 -0.75 4.49 4.45 1x1pA1 SER 41 HB2 0.02 -0.07 0.06 -0.04 3.95 3.92 1x1pA1 SER 41 HB3 0.01 0.05 0.11 -0.04 3.93 4.05 1x1pA1 LYS 42 H 0.01 0.12 -0.18 -0.55 8.42 7.82 1x1pA1 LYS 42 HA 0.01 0.09 0.35 -0.75 4.32 4.02 1x1pA1 LYS 42 HB2 0.00 -0.02 0.07 -0.04 1.87 1.88 1x1pA1 LYS 42 HB3 0.00 0.02 -0.05 -0.04 1.79 1.72 1x1pA1 LYS 42 HG2 0.01 0.00 -0.01 -0.04 1.46 1.42 1x1pA1 LYS 42 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 1x1pA1 LYS 42 HD2 0.01 0.07 0.00 -0.04 1.69 1.73 1x1pA1 LYS 42 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 1x1pA1 LYS 42 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 1x1pA1 LYS 42 HE3 0.02 0.03 -0.06 -0.04 2.99 2.93 1x1pA1 LYS 43 H 0.00 0.06 -0.20 -0.55 8.42 7.74 1x1pA1 LYS 43 HA 0.00 0.01 0.33 -0.75 4.32 3.91 1x1pA1 LEU 44 H 0.00 0.04 -0.54 -0.55 8.37 7.33 1x1pA1 LEU 44 HA 0.00 -0.10 0.26 -0.75 4.35 3.76 1x1pA1 LEU 44 HB2 0.01 0.59 0.07 -0.04 1.64 2.27 1x1pA1 LEU 44 HB3 0.01 -0.05 -0.18 -0.04 1.64 1.38 1x1pA1 LEU 44 HG 0.01 0.08 0.06 -0.04 1.64 1.74 1x1pA1 LEU 44 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1x1pA1 LEU 44 HD23 0.01 -0.04 -0.03 -0.04 0.89 0.78 1x1pA1 THR 45 H 0.00 0.01 0.15 -0.55 8.28 7.90 1x1pA1 THR 45 HA -0.00 0.28 0.64 -0.75 4.39 4.56 1x1pA1 THR 45 HB -0.00 -0.15 0.03 -0.04 4.32 4.15 1x1pA1 THR 45 HG23 -0.00 0.04 0.07 -0.04 1.22 1.29 1x1pA1 PRO 46 HA -0.01 0.12 0.38 -0.51 4.44 4.42 1x1pA1 PRO 46 HB2 -0.02 0.06 0.01 -0.04 2.28 2.29 1x1pA1 PRO 46 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 1x1pA1 PRO 46 HG2 -0.01 -0.15 0.14 -0.04 2.03 1.96 1x1pA1 PRO 46 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 1x1pA1 PRO 46 HD2 -0.00 0.08 0.26 -0.04 3.68 3.98 1x1pA1 PRO 46 HD3 -0.00 0.23 0.23 -0.04 3.65 4.06 1x1pA1 LYS 47 H -0.01 0.16 -0.14 -0.55 8.42 7.87 1x1pA1 LYS 47 HA -0.02 0.10 0.37 -0.75 4.32 4.01 1x1pA1 LYS 47 HB2 -0.01 0.00 -0.01 -0.04 1.87 1.81 1x1pA1 LYS 47 HB3 -0.01 0.05 0.06 -0.04 1.79 1.85 1x1pA1 LYS 47 HG2 -0.02 0.05 0.02 -0.04 1.46 1.48 1x1pA1 LYS 47 HG3 -0.01 -0.08 0.08 -0.04 1.46 1.41 1x1pA1 LYS 47 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 1x1pA1 LYS 47 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.64 1x1pA1 LYS 47 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1x1pA1 LYS 47 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 1x1pA1 ARG 48 H -0.00 0.21 -0.43 -0.55 8.46 7.69 1x1pA1 ARG 48 HA 0.00 0.12 0.66 -0.75 4.34 4.37 1x1pA1 ARG 48 HB2 0.00 -0.10 0.16 -0.04 1.90 1.92 1x1pA1 ARG 48 HB3 0.01 0.04 0.03 -0.04 1.80 1.84 1x1pA1 ARG 48 HG2 0.00 0.04 0.07 -0.04 1.67 1.74 1x1pA1 ARG 48 HG3 0.00 -0.01 -0.02 -0.04 1.67 1.60 1x1pA1 ARG 48 HD2 0.00 -0.04 0.04 -0.04 3.22 3.17 1x1pA1 ARG 48 HD3 0.00 0.02 0.03 -0.04 3.22 3.24 1x1pA1 ARG 49 H 0.00 0.54 -0.13 -0.55 8.46 8.33 1x1pA1 ARG 49 HA 0.03 0.06 0.57 -0.75 4.34 4.25 1x1pA1 ARG 49 HB2 0.01 0.12 -0.07 -0.04 1.90 1.92 1x1pA1 ARG 49 HB3 0.01 0.11 0.08 -0.04 1.80 1.96 1x1pA1 ARG 49 HG2 0.04 -0.04 -0.10 -0.04 1.67 1.53 1x1pA1 ARG 49 HG3 0.04 -0.08 0.08 -0.04 1.67 1.68 1x1pA1 ARG 49 HD2 0.03 -0.08 -0.05 -0.04 3.22 3.09 1x1pA1 ARG 49 HD3 0.02 0.14 -0.09 -0.04 3.22 3.25 1x1pA1 GLU 50 H -0.00 0.35 -0.29 -0.55 8.60 8.10 1x1pA1 GLU 50 HA -0.00 0.05 0.47 -0.75 4.29 4.05 1x1pA1 GLU 50 HB2 -0.03 0.12 -0.00 -0.04 2.09 2.14 1x1pA1 GLU 50 HB3 -0.10 -0.01 0.04 -0.04 1.99 1.88 1x1pA1 GLU 50 HG2 -0.10 -0.04 -0.03 -0.04 2.34 2.13 1x1pA1 GLU 50 HG3 -0.05 0.13 0.04 -0.04 2.34 2.42 1x1pA1 LYS 51 H 0.02 0.17 -0.55 -0.55 8.42 7.51 1x1pA1 LYS 51 HA 0.03 0.05 0.38 -0.75 4.32 4.03 1x1pA1 LYS 51 HB2 0.02 0.44 0.20 -0.04 1.87 2.48 1x1pA1 LYS 51 HB3 0.02 -0.03 0.00 -0.04 1.79 1.74 1x1pA1 LYS 51 HG2 0.01 0.12 0.16 -0.04 1.46 1.71 1x1pA1 LYS 51 HG3 0.01 -0.03 0.10 -0.04 1.46 1.49 1x1pA1 LYS 51 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1x1pA1 LYS 51 HD3 0.01 -0.02 0.02 -0.04 1.68 1.66 1x1pA1 LYS 51 HE2 0.00 0.04 0.00 -0.04 2.99 3.00 1x1pA1 LYS 51 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 1x1pA1 LEU 52 H 0.05 0.26 -0.22 -0.55 8.37 7.91 1x1pA1 LEU 52 HA 0.02 0.05 0.40 -0.75 4.35 4.07 1x1pA1 LEU 52 HB2 0.04 0.06 0.18 -0.04 1.64 1.87 1x1pA1 LEU 52 HB3 0.04 -0.01 -0.06 -0.04 1.64 1.56 1x1pA1 LEU 52 HG 0.01 0.05 0.01 -0.04 1.64 1.67 1x1pA1 LEU 52 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 1x1pA1 LEU 52 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.82 1x1pA1 PHE 53 H 0.18 0.56 -0.15 -0.55 8.34 8.37 1x1pA1 PHE 53 HA -0.05 -0.03 0.27 -0.75 4.62 4.05 1x1pA1 PHE 53 HB2 -0.03 0.06 0.13 -0.04 3.15 3.26 1x1pA1 PHE 53 HB3 -0.03 0.25 0.12 -0.04 3.06 3.36 1x1pA1 PHE 53 HD2 -0.05 0.03 -0.18 -0.04 7.28 7.04 1x1pA1 PHE 53 HE2 -0.06 0.05 -0.00 -0.04 7.38 7.32 1x1pA1 PHE 53 HZ -0.07 0.02 -0.03 -0.04 7.32 7.19 1x1pA1 ASN 54 H 0.17 0.41 -0.45 -0.55 8.53 8.11 1x1pA1 ASN 54 HA -0.01 0.04 0.57 -0.75 4.76 4.61 1x1pA1 ASN 54 HB2 0.07 0.11 0.10 -0.04 2.88 3.12 1x1pA1 ASN 54 HB3 0.05 -0.03 -0.01 -0.04 2.79 2.76 1x1pA1 ASN 54 HD21 0.08 -0.08 -0.03 -0.04 7.03 6.96 1x1pA1 ASN 54 HD22 0.08 0.04 0.03 -0.04 7.74 7.84 1x1pA1 GLU 55 H 0.02 0.47 0.02 -0.55 8.60 8.57 1x1pA1 GLU 55 HA -0.01 -0.01 0.36 -0.75 4.29 3.88 1x1pA1 GLU 55 HB2 -0.01 0.04 0.17 -0.04 2.09 2.25 1x1pA1 GLU 55 HB3 -0.01 -0.06 0.06 -0.04 1.99 1.95 1x1pA1 GLU 55 HG2 0.01 -0.07 0.05 -0.04 2.34 2.28 1x1pA1 GLU 55 HG3 0.02 0.59 0.15 -0.04 2.34 3.06 1x1pA1 ILE 56 H -0.07 0.72 -0.42 -0.55 8.25 7.93 1x1pA1 ILE 56 HA -0.06 -0.02 0.40 -0.75 4.18 3.74 1x1pA1 ILE 56 HB -0.23 0.20 0.04 -0.04 1.89 1.86 1x1pA1 ILE 56 HG12 -0.05 -0.08 -0.08 -0.04 1.49 1.25 1x1pA1 ILE 56 HG13 -0.05 0.32 -0.14 -0.04 1.21 1.30 1x1pA1 ILE 56 HG23 -0.13 -0.03 -0.19 -0.04 0.93 0.54 1x1pA1 ILE 56 HD13 -0.05 -0.04 -0.12 -0.04 0.88 0.63 1x1pA1 LEU 57 H -0.25 0.48 0.02 -0.55 8.37 8.07 1x1pA1 LEU 57 HA -0.21 -0.03 0.33 -0.75 4.35 3.68 1x1pA1 LEU 57 HB2 -0.14 0.07 0.06 -0.04 1.64 1.59 1x1pA1 LEU 57 HB3 -0.17 -0.03 0.09 -0.04 1.64 1.49 1x1pA1 LEU 57 HG -0.64 0.45 0.19 -0.04 1.64 1.60 1x1pA1 LEU 57 HD13 -0.29 -0.03 -0.02 -0.04 0.93 0.55 1x1pA1 LEU 57 HD23 -1.04 -0.05 -0.03 -0.04 0.89 -0.27 1x1pA1 GLY 58 H -0.06 0.23 -0.90 -0.55 8.43 7.15 1x1pA1 GLY 58 HA2 -0.00 0.06 0.52 -0.51 4.01 4.08 1x1pA1 GLY 58 HA3 -0.01 0.01 0.25 -0.51 4.01 3.74 1x1pA1 VAL 59 H -0.03 0.27 0.04 -0.55 8.24 7.97 1x1pA1 VAL 59 HA -0.01 0.08 0.61 -0.75 4.13 4.06 1x1pA1 VAL 59 HB -0.01 -0.07 0.09 -0.04 2.12 2.09 1x1pA1 VAL 59 HG13 -0.01 0.03 0.01 -0.04 0.97 0.96 1x1pA1 VAL 59 HG23 -0.03 -0.00 0.02 -0.04 0.95 0.90 1x1pA1 LEU 60 H -0.02 0.36 -0.18 -0.55 8.37 7.99 1x1pA1 LEU 60 HA 0.01 -0.08 0.45 -0.75 4.35 3.97 1x1pA1 LEU 60 HB2 0.07 0.08 -0.03 -0.04 1.64 1.71 1x1pA1 LEU 60 HB3 0.07 0.04 0.10 -0.04 1.64 1.81 1x1pA1 LEU 60 HG -0.07 0.28 -0.14 -0.04 1.64 1.67 1x1pA1 LEU 60 HD13 -0.12 -0.01 -0.10 -0.04 0.93 0.66 1x1pA1 LEU 60 HD23 -0.02 -0.06 -0.12 -0.04 0.89 0.65 1x1pA1 ASP 61 H 0.02 0.65 0.60 -0.55 8.40 9.13 1x1pA1 ASP 61 HA 0.01 0.14 0.70 -0.75 4.63 4.73 1x1pA1 ASP 61 HB2 -0.00 0.05 -0.02 -0.04 2.71 2.70 1x1pA1 ASP 61 HB3 -0.01 -0.03 0.03 -0.04 2.70 2.65 1x1pA1 ASP 62 H 0.04 0.36 0.33 -0.55 8.40 8.58 1x1pA1 ASP 62 HA -0.07 0.15 0.53 -0.75 4.63 4.48 1x1pA1 ASP 62 HB2 -0.05 0.12 -0.27 -0.04 2.71 2.47 1x1pA1 ASP 62 HB3 -0.03 -0.01 -0.05 -0.04 2.70 2.57 1x1pA1 TYR 63 H -0.25 0.31 0.24 -0.55 8.29 8.05 1x1pA1 TYR 63 HA -0.04 0.14 0.57 -0.75 4.56 4.47 1x1pA1 TYR 63 HB2 -0.06 0.02 0.17 -0.04 3.06 3.14 1x1pA1 TYR 63 HB3 -0.06 0.11 -0.01 -0.04 2.98 2.98 1x1pA1 TYR 63 HD2 -0.05 -0.00 -0.35 -0.04 7.15 6.71 1x1pA1 TYR 63 HE2 -0.03 0.04 -0.06 -0.04 6.85 6.76 1x1pA1 VAL 64 H 0.15 0.73 0.34 -0.55 8.24 8.91 1x1pA1 VAL 64 HA 0.05 0.13 0.80 -0.75 4.13 4.35 1x1pA1 VAL 64 HB 0.02 -0.05 0.03 -0.04 2.12 2.08 1x1pA1 VAL 64 HG13 0.02 0.01 -0.21 -0.04 0.97 0.76 1x1pA1 VAL 64 HG23 -0.04 -0.00 -0.33 -0.04 0.95 0.54 1x1pA1 ILE 65 H 0.13 0.23 0.11 -0.55 8.25 8.17 1x1pA1 ILE 65 HA 0.06 0.24 1.14 -0.75 4.18 4.87 1x1pA1 ILE 65 HB 0.12 -0.00 0.13 -0.04 1.89 2.10 1x1pA1 ILE 65 HG12 0.07 -0.00 -0.14 -0.04 1.49 1.37 1x1pA1 ILE 65 HG13 0.20 -0.07 -0.19 -0.04 1.21 1.11 1x1pA1 ILE 65 HG23 0.08 -0.00 -0.19 -0.04 0.93 0.78 1x1pA1 ILE 65 HD13 0.10 0.02 -0.06 -0.04 0.88 0.89 1x1pA1 LEU 66 H 0.04 0.80 0.31 -0.55 8.37 8.97 1x1pA1 LEU 66 HA 0.04 0.13 0.81 -0.75 4.35 4.58 1x1pA1 LEU 66 HB2 0.03 0.03 0.11 -0.04 1.64 1.78 1x1pA1 LEU 66 HB3 0.04 -0.07 0.08 -0.04 1.64 1.65 1x1pA1 LEU 66 HG 0.03 0.02 -0.09 -0.04 1.64 1.57 1x1pA1 LEU 66 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.84 1x1pA1 LEU 66 HD23 0.03 0.00 -0.10 -0.04 0.89 0.79 1x1pA1 GLU 67 H 0.03 0.21 0.15 -0.55 8.60 8.44 1x1pA1 GLU 67 HA 0.03 0.26 1.05 -0.75 4.29 4.87 1x1pA1 GLU 67 HB2 0.02 -0.02 0.14 -0.04 2.09 2.19 1x1pA1 GLU 67 HB3 0.01 0.03 -0.03 -0.04 1.99 1.97 1x1pA1 GLU 67 HG2 0.02 0.04 -0.12 -0.04 2.34 2.23 1x1pA1 GLU 67 HG3 0.04 -0.06 -0.28 -0.04 2.34 2.00 1x1pA1 LEU 68 H 0.02 0.80 0.29 -0.55 8.37 8.93 1x1pA1 LEU 68 HA 0.01 0.17 0.90 -0.75 4.35 4.67 1x1pA1 LEU 68 HB2 0.01 0.01 0.03 -0.04 1.64 1.64 1x1pA1 LEU 68 HB3 -0.00 0.05 0.10 -0.04 1.64 1.75 1x1pA1 LEU 68 HG 0.04 -0.05 -0.28 -0.04 1.64 1.30 1x1pA1 LEU 68 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.84 1x1pA1 LEU 68 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 1x1pA1 PRO 69 HA -0.04 0.11 0.50 -0.51 4.44 4.51 1x1pA1 PRO 69 HB2 -0.04 0.11 0.01 -0.04 2.28 2.32 1x1pA1 PRO 69 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.00 1x1pA1 PRO 69 HG2 -0.04 0.06 0.05 -0.04 2.03 2.05 1x1pA1 PRO 69 HG3 -0.02 -0.01 0.05 -0.04 2.03 2.01 1x1pA1 PRO 69 HD2 -0.01 0.03 0.21 -0.04 3.68 3.87 1x1pA1 PRO 69 HD3 -0.01 0.12 0.16 -0.04 3.65 3.88 1x1pA1 PRO 70 HA -0.09 0.03 0.28 -0.51 4.44 4.14 1x1pA1 PRO 70 HB2 -0.10 0.07 -0.15 -0.04 2.28 2.06 1x1pA1 PRO 70 HB3 -0.13 -0.07 -0.45 -0.04 2.02 1.33 1x1pA1 PRO 70 HG2 -0.09 0.03 -0.06 -0.04 2.03 1.87 1x1pA1 PRO 70 HG3 -0.09 0.89 -0.07 -0.04 2.03 2.72 1x1pA1 PRO 70 HD2 -0.06 0.03 0.05 -0.04 3.68 3.66 1x1pA1 PRO 70 HD3 -0.05 0.05 0.11 -0.04 3.65 3.71 1x1pA1 ASP 71 H -0.11 0.59 0.22 -0.55 8.40 8.55 1x1pA1 ASP 71 HA -0.12 0.06 0.69 -0.75 4.63 4.50 1x1pA1 ASP 71 HB2 -0.08 0.10 0.07 -0.04 2.71 2.76 1x1pA1 ASP 71 HB3 -0.08 -0.05 0.08 -0.04 2.70 2.61 1x1pA1 VAL 72 H -0.08 0.03 0.10 -0.55 8.24 7.74 1x1pA1 VAL 72 HA -0.07 0.22 0.41 -0.75 4.13 3.94 1x1pA1 VAL 72 HB -0.04 -0.10 0.01 -0.04 2.12 1.95 1x1pA1 VAL 72 HG13 -0.03 0.02 -0.10 -0.04 0.97 0.82 1x1pA1 VAL 72 HG23 -0.04 0.01 -0.10 -0.04 0.95 0.78 1x1pA1 ILE 73 H -0.09 0.41 0.32 -0.55 8.25 8.33 1x1pA1 ILE 73 HA -0.10 0.01 0.43 -0.75 4.18 3.77 1x1pA1 ILE 73 HB -0.10 -0.08 0.12 -0.04 1.89 1.78 1x1pA1 ILE 73 HG12 -0.16 0.23 0.28 -0.04 1.49 1.79 1x1pA1 ILE 73 HG13 -0.39 -0.05 -0.01 -0.04 1.21 0.72 1x1pA1 ILE 73 HG23 -0.15 -0.01 -0.04 -0.04 0.93 0.69 1x1pA1 ILE 73 HD13 -0.24 -0.01 0.01 -0.04 0.88 0.60 1x1pA1 GLY 74 H -0.04 0.09 0.18 -0.55 8.43 8.11 1x1pA1 GLY 74 HA2 -0.01 -0.08 0.28 -0.51 4.01 3.69 1x1pA1 GLY 74 HA3 -0.02 0.19 0.36 -0.51 4.01 4.03 1x1pA1 SER 75 H -0.03 0.41 -0.20 -0.55 8.46 8.10 1x1pA1 SER 75 HA -0.01 0.06 0.39 -0.75 4.49 4.17 1x1pA1 SER 75 HB2 -0.05 -0.00 0.02 -0.04 3.95 3.88 1x1pA1 SER 75 HB3 -0.05 0.01 0.12 -0.04 3.93 3.96 1x1pA1 ARG 76 H 0.02 0.20 0.13 -0.55 8.46 8.26 1x1pA1 ARG 76 HA 0.03 -0.02 0.31 -0.75 4.34 3.90 1x1pA1 ARG 76 HB2 0.06 -0.00 0.04 -0.04 1.90 1.96 1x1pA1 ARG 76 HB3 0.10 0.08 -0.11 -0.04 1.80 1.82 1x1pA1 ARG 76 HG2 0.07 0.09 0.07 -0.04 1.67 1.85 1x1pA1 ARG 76 HG3 0.05 -0.03 0.05 -0.04 1.67 1.70 1x1pA1 ARG 76 HD2 0.07 0.01 0.01 -0.04 3.22 3.26 1x1pA1 ARG 76 HD3 0.11 -0.01 -0.01 -0.04 3.22 3.28 1x1pA1 GLU 77 H 0.02 0.09 -0.63 -0.55 8.60 7.53 1x1pA1 GLU 77 HA 0.03 0.11 0.31 -0.75 4.29 3.98 1x1pA1 GLU 77 HB2 0.01 -0.01 -0.07 -0.04 2.09 1.98 1x1pA1 GLU 77 HB3 0.02 -0.05 0.04 -0.04 1.99 1.95 1x1pA1 GLU 77 HG2 0.01 0.07 -0.03 -0.04 2.34 2.35 1x1pA1 GLU 77 HG3 0.00 -0.05 -0.35 -0.04 2.34 1.90 1x1pA1 GLY 78 H 0.03 -0.00 -0.66 -0.55 8.43 7.25 1x1pA1 GLY 78 HA2 0.02 -0.01 0.41 -0.51 4.01 3.91 1x1pA1 GLY 78 HA3 0.02 0.02 0.22 -0.51 4.01 3.76 1x1pA1 THR 79 H 0.02 0.13 0.25 -0.55 8.28 8.13 1x1pA1 THR 79 HA 0.03 -0.04 0.37 -0.75 4.39 3.99 1x1pA1 THR 79 HB 0.03 0.14 0.18 -0.04 4.32 4.63 1x1pA1 THR 79 HG23 0.02 -0.02 0.03 -0.04 1.22 1.21 1x1pA1 LEU 80 H 0.05 0.20 -0.10 -0.55 8.37 7.97 1x1pA1 LEU 80 HA 0.12 0.27 0.33 -0.75 4.35 4.32 1x1pA1 LEU 80 HB2 0.05 0.02 0.08 -0.04 1.64 1.75 1x1pA1 LEU 80 HB3 0.06 -0.06 -0.07 -0.04 1.64 1.53 1x1pA1 LEU 80 HG 0.06 0.35 -0.14 -0.04 1.64 1.86 1x1pA1 LEU 80 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.84 1x1pA1 LEU 80 HD23 0.01 -0.03 0.05 -0.04 0.89 0.88 1x1pA1 ASN 81 H 0.06 0.05 -0.56 -0.55 8.53 7.53 1x1pA1 ASN 81 HA 0.10 0.12 0.43 -0.75 4.76 4.65 1x1pA1 ASN 81 HB2 0.03 -0.06 0.18 -0.04 2.88 3.00 1x1pA1 ASN 81 HB3 0.03 0.01 0.06 -0.04 2.79 2.85 1x1pA1 ASN 81 HD21 0.02 0.03 -0.01 -0.04 7.03 7.04 1x1pA1 ASN 81 HD22 0.00 0.01 0.09 -0.04 7.74 7.80 1x1pA1 GLU 82 H 0.15 0.36 -0.85 -0.55 8.60 7.71 1x1pA1 GLU 82 HA -0.01 0.06 0.52 -0.75 4.29 4.10 1x1pA1 GLU 82 HB2 -0.02 0.08 0.02 -0.04 2.09 2.13 1x1pA1 GLU 82 HB3 -0.17 -0.02 0.07 -0.04 1.99 1.84 1x1pA1 GLU 82 HG2 -0.01 -0.11 0.01 -0.04 2.34 2.20 1x1pA1 GLU 82 HG3 0.04 0.45 0.12 -0.04 2.34 2.91 1x1pA1 PHE 83 H 0.36 0.30 -0.13 -0.55 8.34 8.32 1x1pA1 PHE 83 HA 0.00 0.16 0.69 -0.75 4.62 4.73 1x1pA1 PHE 83 HB2 0.03 0.10 0.02 -0.04 3.15 3.26 1x1pA1 PHE 83 HB3 0.03 -0.00 0.04 -0.04 3.06 3.09 1x1pA1 PHE 83 HD2 0.02 0.03 0.01 -0.04 7.28 7.29 1x1pA1 PHE 83 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 1x1pA1 PHE 83 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 1x1pA1 GLU 84 H 0.11 0.15 -0.43 -0.55 8.60 7.90 1x1pA1 GLU 84 HA 0.01 0.10 0.28 -0.75 4.29 3.93 1x1pA1 GLU 84 HB2 0.08 0.18 0.13 -0.04 2.09 2.44 1x1pA1 GLU 84 HB3 -0.12 -0.03 -0.05 -0.04 1.99 1.76 1x1pA1 GLU 84 HG2 0.06 -0.03 0.06 -0.04 2.34 2.39 1x1pA1 GLU 84 HG3 0.02 -0.02 0.14 -0.04 2.34 2.44 1x1pA1 VAL 85 H -0.07 0.20 -0.25 -0.55 8.24 7.58 1x1pA1 VAL 85 HA -0.34 0.03 0.33 -0.75 4.13 3.40 1x1pA1 VAL 85 HB -0.17 0.07 -0.01 -0.04 2.12 1.97 1x1pA1 VAL 85 HG13 -0.27 0.01 -0.22 -0.04 0.97 0.45 1x1pA1 VAL 85 HG23 -0.51 -0.01 -0.02 -0.04 0.95 0.38 1x1pA1 GLU 86 H -0.04 0.11 -0.30 -0.55 8.60 7.82 1x1pA1 GLU 86 HA -0.01 0.09 0.36 -0.75 4.29 3.97 1x1pA1 GLU 86 HB2 -0.06 -0.00 0.10 -0.04 2.09 2.09 1x1pA1 GLU 86 HB3 0.08 0.06 0.08 -0.04 1.99 2.17 1x1pA1 GLU 86 HG2 0.04 0.00 -0.08 -0.04 2.34 2.27 1x1pA1 GLU 86 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 1x1pA1 ASN 87 H 0.15 0.97 -0.05 -0.55 8.53 9.05 1x1pA1 ASN 87 HA 0.14 0.05 0.39 -0.75 4.76 4.59 1x1pA1 ASN 87 HB2 0.27 0.01 -0.01 -0.04 2.88 3.11 1x1pA1 ASN 87 HB3 0.22 -0.03 -0.10 -0.04 2.79 2.84 1x1pA1 ASN 87 HD21 0.11 0.02 -0.10 -0.04 7.03 7.02 1x1pA1 ASN 87 HD22 0.17 -0.04 -0.21 -0.04 7.74 7.62 1x1pA1 PHE 88 H 0.38 0.67 -0.17 -0.55 8.34 8.66 1x1pA1 PHE 88 HA 0.07 -0.01 0.38 -0.75 4.62 4.30 1x1pA1 PHE 88 HB2 0.03 0.14 0.12 -0.04 3.15 3.40 1x1pA1 PHE 88 HB3 0.05 -0.06 -0.13 -0.04 3.06 2.88 1x1pA1 PHE 88 HD2 0.15 -0.03 -0.12 -0.04 7.28 7.24 1x1pA1 PHE 88 HE2 0.12 -0.08 -0.10 -0.04 7.38 7.27 1x1pA1 PHE 88 HZ 0.08 -0.07 -0.03 -0.04 7.32 7.26 1x1pA1 ALA 89 H 0.13 0.59 -0.19 -0.55 8.40 8.38 1x1pA1 ALA 89 HA 0.04 -0.04 0.24 -0.75 4.34 3.83 1x1pA1 ALA 89 HB3 -0.01 0.05 -0.02 -0.04 1.41 1.39 1x1pA1 LYS 90 H 0.08 0.56 -0.24 -0.55 8.42 8.26 1x1pA1 LYS 90 HA 0.05 0.01 0.26 -0.75 4.32 3.89 1x1pA1 LYS 90 HB2 0.09 0.14 0.18 -0.04 1.87 2.24 1x1pA1 LYS 90 HB3 0.07 -0.01 0.00 -0.04 1.79 1.81 1x1pA1 LYS 90 HG2 0.05 -0.03 -0.05 -0.04 1.46 1.39 1x1pA1 LYS 90 HG3 0.05 -0.01 -0.00 -0.04 1.46 1.45 1x1pA1 LYS 90 HD2 0.05 -0.04 -0.05 -0.04 1.69 1.61 1x1pA1 LYS 90 HD3 0.06 0.09 -0.04 -0.04 1.68 1.75 1x1pA1 LYS 90 HE2 0.10 -0.01 -0.18 -0.04 2.99 2.85 1x1pA1 LYS 90 HE3 0.07 -0.00 -0.06 -0.04 2.99 2.96 1x1pA1 ALA 91 H 0.07 0.48 -0.20 -0.55 8.40 8.20 1x1pA1 ALA 91 HA 0.03 -0.01 0.28 -0.75 4.34 3.89 1x1pA1 ALA 91 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.37 1x1pA1 LEU 92 H 0.05 0.61 -0.05 -0.55 8.37 8.44 1x1pA1 LEU 92 HA 0.08 -0.07 0.34 -0.75 4.35 3.94 1x1pA1 LEU 92 HB2 0.10 0.11 0.07 -0.04 1.64 1.89 1x1pA1 LEU 92 HB3 0.25 -0.02 -0.07 -0.04 1.64 1.76 1x1pA1 LEU 92 HG 0.03 -0.01 -0.02 -0.04 1.64 1.60 1x1pA1 LEU 92 HD13 0.08 -0.03 -0.21 -0.04 0.93 0.73 1x1pA1 LEU 92 HD23 0.10 -0.02 -0.10 -0.04 0.89 0.82 1x1pA1 ASN 93 H 0.11 0.94 -0.20 -0.55 8.53 8.83 1x1pA1 ASN 93 HA 0.27 -0.03 0.36 -0.75 4.76 4.60 1x1pA1 ASN 93 HB2 0.07 0.15 0.02 -0.04 2.88 3.08 1x1pA1 ASN 93 HB3 0.09 -0.07 0.10 -0.04 2.79 2.86 1x1pA1 ASN 93 HD21 -0.01 0.09 -0.14 -0.04 7.03 6.93 1x1pA1 ASN 93 HD22 0.04 -0.02 -0.38 -0.04 7.74 7.34 1x1pA1 SER 94 H 0.05 0.62 -0.58 -0.55 8.46 8.01 1x1pA1 SER 94 HA 0.01 0.09 0.77 -0.75 4.49 4.61 1x1pA1 SER 94 HB2 0.02 0.12 0.10 -0.04 3.95 4.15 1x1pA1 SER 94 HB3 0.00 -0.14 0.05 -0.04 3.93 3.80 1x1pA1 LEU 95 H 0.00 0.39 -0.12 -0.55 8.37 8.10 1x1pA1 LEU 95 HA -0.06 -0.09 0.29 -0.75 4.35 3.73 1x1pA1 LEU 95 HB2 -0.08 0.23 -0.00 -0.04 1.64 1.74 1x1pA1 LEU 95 HB3 -0.09 0.01 -0.26 -0.04 1.64 1.26 1x1pA1 LEU 95 HG 0.00 0.05 -0.07 -0.04 1.64 1.58 1x1pA1 LEU 95 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 1x1pA1 LEU 95 HD23 -0.02 -0.02 -0.27 -0.04 0.89 0.54 1x1pA1 LYS 96 H -0.09 0.01 0.12 -0.55 8.42 7.91 1x1pA1 LYS 96 HA -0.07 0.14 0.43 -0.75 4.32 4.07 1x1pA1 LYS 96 HB2 -0.08 0.03 0.17 -0.04 1.87 1.95 1x1pA1 LYS 96 HB3 -0.08 -0.12 0.17 -0.04 1.79 1.72 1x1pA1 LYS 96 HG2 -0.06 -0.03 -0.01 -0.04 1.46 1.32 1x1pA1 LYS 96 HG3 -0.06 0.01 -0.00 -0.04 1.46 1.37 1x1pA1 LYS 96 HD2 -0.06 -0.01 0.05 -0.04 1.69 1.62 1x1pA1 LYS 96 HD3 -0.05 -0.04 0.02 -0.04 1.68 1.58 1x1pA1 LYS 96 HE2 -0.05 0.01 0.01 -0.04 2.99 2.93 1x1pA1 LYS 96 HE3 -0.06 0.08 0.01 -0.04 2.99 2.97 1x1pA1 VAL 97 H -0.09 0.01 -0.01 -0.55 8.24 7.60 1x1pA1 VAL 97 HA -0.09 0.07 0.51 -0.75 4.13 3.87 1x1pA1 VAL 97 HB -0.06 -0.08 0.00 -0.04 2.12 1.95 1x1pA1 VAL 97 HG13 -0.05 0.01 -0.22 -0.04 0.97 0.67 1x1pA1 VAL 97 HG23 -0.05 0.01 -0.02 -0.04 0.95 0.84 1x1pA1 LYS 98 H -0.17 0.14 0.10 -0.55 8.42 7.94 1x1pA1 LYS 98 HA -0.43 0.15 0.39 -0.75 4.32 3.68 1x1pA1 LYS 98 HB2 -0.24 -0.09 0.04 -0.04 1.87 1.54 1x1pA1 LYS 98 HB3 -0.74 0.07 -0.04 -0.04 1.79 1.04 1x1pA1 LYS 98 HG2 -0.24 0.04 0.03 -0.04 1.46 1.24 1x1pA1 LYS 98 HG3 -0.35 -0.05 -0.03 -0.04 1.46 0.99 1x1pA1 LYS 98 HD2 -1.23 -0.06 -0.13 -0.04 1.69 0.23 1x1pA1 LYS 98 HD3 -0.42 0.00 -0.46 -0.04 1.68 0.76 1x1pA1 LYS 98 HE2 -0.16 0.14 -0.04 -0.04 2.99 2.89 1x1pA1 LYS 98 HE3 -0.17 -0.13 -0.06 -0.04 2.99 2.59 1x1pA1 PRO 99 HA -0.02 0.02 0.51 -0.51 4.44 4.44 1x1pA1 PRO 99 HB2 0.05 0.07 -0.12 -0.04 2.28 2.25 1x1pA1 PRO 99 HB3 0.01 -0.00 -0.20 -0.04 2.02 1.80 1x1pA1 PRO 99 HG2 0.20 0.01 -0.19 -0.04 2.03 2.00 1x1pA1 PRO 99 HG3 0.10 -0.01 -0.11 -0.04 2.03 1.97 1x1pA1 PRO 99 HD2 -0.43 0.11 0.09 -0.04 3.68 3.40 1x1pA1 PRO 99 HD3 -0.13 0.25 0.08 -0.04 3.65 3.81 1x1pA1 ASP 100 H 0.03 0.62 0.38 -0.55 8.40 8.88 1x1pA1 ASP 100 HA 0.04 0.19 0.75 -0.75 4.63 4.86 1x1pA1 ASP 100 HB2 0.03 0.01 0.17 -0.04 2.71 2.88 1x1pA1 ASP 100 HB3 0.02 -0.04 0.12 -0.04 2.70 2.76 1x1pA1 VAL 101 H 0.03 0.33 0.28 -0.55 8.24 8.33 1x1pA1 VAL 101 HA -0.06 0.28 0.97 -0.75 4.13 4.57 1x1pA1 VAL 101 HB 0.02 -0.10 0.05 -0.04 2.12 2.05 1x1pA1 VAL 101 HG13 -0.37 -0.00 -0.06 -0.04 0.97 0.50 1x1pA1 VAL 101 HG23 0.01 -0.00 -0.19 -0.04 0.95 0.73 1x1pA1 ILE 102 H -0.18 0.75 0.38 -0.55 8.25 8.65 1x1pA1 ILE 102 HA -0.00 0.18 1.07 -0.75 4.18 4.67 1x1pA1 ILE 102 HB -0.05 -0.02 0.02 -0.04 1.89 1.80 1x1pA1 ILE 102 HG12 0.09 0.01 -0.18 -0.04 1.49 1.37 1x1pA1 ILE 102 HG13 0.07 -0.04 -0.55 -0.04 1.21 0.65 1x1pA1 ILE 102 HG23 0.03 -0.03 -0.35 -0.04 0.93 0.54 1x1pA1 ILE 102 HD13 0.12 0.02 -0.22 -0.04 0.88 0.76 1x1pA1 TYR 103 H 0.09 0.73 0.30 -0.55 8.29 8.87 1x1pA1 TYR 103 HA -0.23 0.45 1.17 -0.75 4.56 5.20 1x1pA1 TYR 103 HB2 -0.22 -0.04 0.25 -0.04 3.06 3.01 1x1pA1 TYR 103 HB3 -0.69 -0.04 0.10 -0.04 2.98 2.31 1x1pA1 TYR 103 HD2 -0.74 0.07 -0.02 -0.04 7.15 6.42 1x1pA1 TYR 103 HE2 0.03 -0.01 -0.07 -0.04 6.85 6.77 1x1pA1 ALA 104 H 0.00 0.41 0.24 -0.55 8.40 8.50 1x1pA1 ALA 104 HA 0.15 0.28 0.99 -0.75 4.34 5.01 1x1pA1 ALA 104 HB3 0.37 -0.00 -0.12 -0.04 1.41 1.60 1x1pA1 ASP 105 H 0.35 0.32 0.15 -0.55 8.40 8.67 1x1pA1 ASP 105 HA 0.04 0.19 1.02 -0.75 4.63 5.12 1x1pA1 ASP 105 HB2 0.11 0.05 0.14 -0.04 2.71 2.97 1x1pA1 ASP 105 HB3 0.19 0.05 0.28 -0.04 2.70 3.17 1x1pA1 ALA 106 H -0.19 0.28 -0.12 -0.55 8.40 7.83 1x1pA1 ALA 106 HA -1.13 0.17 0.47 -0.75 4.34 3.09 1x1pA1 ALA 106 HB3 -0.46 -0.03 -0.18 -0.04 1.41 0.70 1x1pA1 ALA 107 H -0.52 0.19 0.04 -0.55 8.40 7.56 1x1pA1 ALA 107 HA -0.06 0.19 0.84 -0.75 4.34 4.55 1x1pA1 ALA 107 HB3 -0.08 0.04 0.12 -0.04 1.41 1.45 1x1pA1 ASP 108 H 0.16 0.22 -0.07 -0.55 8.40 8.15 1x1pA1 ASP 108 HA -0.03 0.01 0.29 -0.75 4.63 4.14 1x1pA1 ASP 108 HB2 -0.08 0.03 0.19 -0.04 2.71 2.81 1x1pA1 ASP 108 HB3 -0.05 -0.01 0.05 -0.04 2.70 2.65 1x1pA1 VAL 109 H 0.04 -0.17 -0.82 -0.55 8.24 6.75 1x1pA1 VAL 109 HA 0.06 0.25 0.79 -0.75 4.13 4.48 1x1pA1 VAL 109 HB 0.09 -0.06 0.07 -0.04 2.12 2.18 1x1pA1 VAL 109 HG13 0.05 0.12 -0.00 -0.04 0.97 1.10 1x1pA1 VAL 109 HG23 0.01 -0.04 -0.18 -0.04 0.95 0.69 1x1pA1 ASP 110 H 0.07 0.20 0.09 -0.55 8.40 8.21 1x1pA1 ASP 110 HA 0.08 0.10 0.45 -0.75 4.63 4.50 1x1pA1 ASP 110 HB2 0.04 0.13 0.15 -0.04 2.71 2.99 1x1pA1 ASP 110 HB3 0.05 -0.03 0.20 -0.04 2.70 2.88 1x1pA1 GLU 111 H 0.05 0.25 0.27 -0.55 8.60 8.63 1x1pA1 GLU 111 HA -0.07 -0.03 0.24 -0.75 4.29 3.68 1x1pA1 GLU 111 HB2 -0.01 -0.05 0.21 -0.04 2.09 2.20 1x1pA1 GLU 111 HB3 -0.08 0.28 0.09 -0.04 1.99 2.23 1x1pA1 GLU 111 HG2 -0.72 -0.18 0.12 -0.04 2.34 1.52 1x1pA1 GLU 111 HG3 -0.07 0.08 0.19 -0.04 2.34 2.50 1x1pA1 GLU 112 H 0.03 0.13 -0.04 -0.55 8.60 8.18 1x1pA1 GLU 112 HA 0.02 0.10 0.40 -0.75 4.29 4.05 1x1pA1 GLU 112 HB2 0.02 0.04 0.12 -0.04 2.09 2.22 1x1pA1 GLU 112 HB3 0.02 -0.04 0.04 -0.04 1.99 1.98 1x1pA1 GLU 112 HG2 0.01 0.01 -0.19 -0.04 2.34 2.13 1x1pA1 GLU 112 HG3 0.01 0.04 0.08 -0.04 2.34 2.42 1x1pA1 ARG 113 H 0.05 0.09 -0.50 -0.55 8.46 7.54 1x1pA1 ARG 113 HA 0.01 0.12 0.52 -0.75 4.34 4.23 1x1pA1 ARG 113 HB2 0.03 -0.05 0.07 -0.04 1.90 1.91 1x1pA1 ARG 113 HB3 0.06 0.06 0.11 -0.04 1.80 1.98 1x1pA1 ARG 113 HG2 -0.00 -0.00 -0.12 -0.04 1.67 1.50 1x1pA1 ARG 113 HG3 -0.00 0.03 0.04 -0.04 1.67 1.70 1x1pA1 ARG 113 HD2 -0.00 0.06 -0.01 -0.04 3.22 3.23 1x1pA1 ARG 113 HD3 0.01 -0.00 0.02 -0.04 3.22 3.20 1x1pA1 PHE 114 H 0.17 0.66 -0.00 -0.55 8.34 8.61 1x1pA1 PHE 114 HA -0.05 0.02 0.31 -0.75 4.62 4.15 1x1pA1 PHE 114 HB2 -0.05 -0.03 -0.07 -0.04 3.15 2.96 1x1pA1 PHE 114 HB3 -0.06 0.08 0.04 -0.04 3.06 3.08 1x1pA1 PHE 114 HD2 -0.06 0.01 -0.20 -0.04 7.28 6.98 1x1pA1 PHE 114 HE2 -0.12 0.02 -0.16 -0.04 7.38 7.08 1x1pA1 PHE 114 HZ -0.74 0.08 -0.21 -0.04 7.32 6.42 1x1pA1 ALA 115 H 0.13 0.50 -0.16 -0.55 8.40 8.32 1x1pA1 ALA 115 HA -0.00 -0.00 0.23 -0.75 4.34 3.81 1x1pA1 ALA 115 HB3 0.01 0.03 -0.06 -0.04 1.41 1.36 1x1pA1 ARG 116 H -0.03 0.28 -0.39 -0.55 8.46 7.77 1x1pA1 ARG 116 HA -0.06 0.06 0.48 -0.75 4.34 4.06 1x1pA1 ARG 116 HB2 -0.03 0.07 0.19 -0.04 1.90 2.09 1x1pA1 ARG 116 HB3 -0.04 0.05 0.25 -0.04 1.80 2.02 1x1pA1 ARG 116 HG2 -0.05 -0.00 -0.01 -0.04 1.67 1.57 1x1pA1 ARG 116 HG3 -0.03 -0.03 0.03 -0.04 1.67 1.60 1x1pA1 ARG 116 HD2 -0.05 0.03 -0.20 -0.04 3.22 2.95 1x1pA1 ARG 116 HD3 -0.04 -0.01 -0.06 -0.04 3.22 3.08 1x1pA1 GLU 117 H -0.10 0.69 0.06 -0.55 8.60 8.70 1x1pA1 GLU 117 HA -0.10 0.04 0.34 -0.75 4.29 3.82 1x1pA1 GLU 117 HB2 -0.22 0.00 0.05 -0.04 2.09 1.87 1x1pA1 GLU 117 HB3 -0.13 -0.01 0.01 -0.04 1.99 1.82 1x1pA1 GLU 117 HG2 -0.07 -0.03 0.04 -0.04 2.34 2.24 1x1pA1 GLU 117 HG3 -0.07 0.34 0.03 -0.04 2.34 2.60 1x1pA1 LEU 118 H -0.26 0.54 -0.28 -0.55 8.37 7.82 1x1pA1 LEU 118 HA -0.22 0.02 0.38 -0.75 4.35 3.78 1x1pA1 LEU 118 HB2 -0.53 -0.03 0.01 -0.04 1.64 1.05 1x1pA1 LEU 118 HB3 -0.19 0.06 0.06 -0.04 1.64 1.53 1x1pA1 LEU 118 HG -0.08 0.06 -0.33 -0.04 1.64 1.25 1x1pA1 LEU 118 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.73 1x1pA1 LEU 118 HD23 0.08 -0.03 -0.20 -0.04 0.89 0.70 1x1pA1 GLY 119 H -0.13 0.59 -0.10 -0.55 8.43 8.25 1x1pA1 GLY 119 HA2 -0.16 -0.01 0.36 -0.51 4.01 3.69 1x1pA1 GLY 119 HA3 -0.12 0.06 0.36 -0.51 4.01 3.80 1x1pA1 GLU 120 H -0.11 0.33 -0.44 -0.55 8.60 7.83 1x1pA1 GLU 120 HA -0.10 0.07 0.47 -0.75 4.29 3.99 1x1pA1 GLU 120 HB2 -0.09 0.10 0.05 -0.04 2.09 2.11 1x1pA1 GLU 120 HB3 -0.07 -0.06 0.08 -0.04 1.99 1.90 1x1pA1 GLU 120 HG2 -0.07 -0.04 -0.02 -0.04 2.34 2.17 1x1pA1 GLU 120 HG3 -0.08 0.33 0.06 -0.04 2.34 2.61 1x1pA1 ARG 121 H -0.12 0.39 -0.31 -0.55 8.46 7.87 1x1pA1 ARG 121 HA -0.07 0.07 0.65 -0.75 4.34 4.22 1x1pA1 ARG 121 HB2 -0.10 0.11 0.14 -0.04 1.90 2.00 1x1pA1 ARG 121 HB3 -0.06 -0.09 -0.00 -0.04 1.80 1.61 1x1pA1 ARG 121 HG2 -0.10 0.13 -0.05 -0.04 1.67 1.61 1x1pA1 ARG 121 HG3 -0.10 -0.15 -0.12 -0.04 1.67 1.27 1x1pA1 ARG 121 HD2 -0.06 0.09 0.06 -0.04 3.22 3.28 1x1pA1 ARG 121 HD3 -0.07 -0.03 -0.06 -0.04 3.22 3.02 1x1pA1 LEU 122 H -0.18 0.23 -0.21 -0.55 8.37 7.66 1x1pA1 LEU 122 HA -0.16 0.01 0.39 -0.75 4.35 3.84 1x1pA1 LEU 122 HB2 -0.49 0.24 0.09 -0.04 1.64 1.43 1x1pA1 LEU 122 HB3 -1.07 -0.11 0.07 -0.04 1.64 0.49 1x1pA1 LEU 122 HG -0.24 0.15 0.00 -0.04 1.64 1.51 1x1pA1 LEU 122 HD13 -0.53 -0.01 -0.09 -0.04 0.93 0.25 1x1pA1 LEU 122 HD23 -0.12 -0.04 -0.11 -0.04 0.89 0.58 1x1pA1 ASN 123 H -0.03 0.14 0.09 -0.55 8.53 8.18 1x1pA1 ASN 123 HA -0.03 0.21 0.77 -0.75 4.76 4.96 1x1pA1 ASN 123 HB2 0.04 -0.05 0.16 -0.04 2.88 2.99 1x1pA1 ASN 123 HB3 0.03 0.04 0.03 -0.04 2.79 2.85 1x1pA1 ASN 123 HD21 0.09 0.10 0.01 -0.04 7.03 7.19 1x1pA1 ASN 123 HD22 0.06 -0.05 0.03 -0.04 7.74 7.74 1x1pA1 PHE 124 H -0.45 0.18 -0.29 -0.55 8.34 7.23 1x1pA1 PHE 124 HA -0.01 0.10 0.64 -0.75 4.62 4.59 1x1pA1 PHE 124 HB2 -0.01 0.02 0.01 -0.04 3.15 3.12 1x1pA1 PHE 124 HB3 -0.01 0.07 -0.17 -0.04 3.06 2.91 1x1pA1 PHE 124 HD2 -0.01 0.07 -0.34 -0.04 7.28 6.96 1x1pA1 PHE 124 HE2 -0.01 0.04 -0.28 -0.04 7.38 7.09 1x1pA1 PHE 124 HZ -0.01 -0.06 -0.16 -0.04 7.32 7.04 1x1pA1 GLU 125 H 0.12 0.11 0.08 -0.55 8.60 8.36 1x1pA1 GLU 125 HA -0.06 0.11 0.56 -0.75 4.29 4.15 1x1pA1 GLU 125 HB2 0.02 -0.01 0.08 -0.04 2.09 2.13 1x1pA1 GLU 125 HB3 0.05 -0.01 0.12 -0.04 1.99 2.10 1x1pA1 GLU 125 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 1x1pA1 GLU 125 HG3 -0.00 -0.03 -0.01 -0.04 2.34 2.25 1x1pA1 ALA 126 H -0.06 0.28 0.22 -0.55 8.40 8.29 1x1pA1 ALA 126 HA 0.05 0.09 0.50 -0.75 4.34 4.23 1x1pA1 ALA 126 HB3 0.16 0.04 -0.26 -0.04 1.41 1.31 1x1pA1 GLU 127 H -0.01 0.59 0.27 -0.55 8.60 8.90 1x1pA1 GLU 127 HA -0.05 0.09 0.73 -0.75 4.29 4.30 1x1pA1 GLU 127 HB2 -0.03 0.02 0.15 -0.04 2.09 2.19 1x1pA1 GLU 127 HB3 -0.07 -0.02 0.25 -0.04 1.99 2.12 1x1pA1 GLU 127 HG2 -0.10 -0.00 -0.18 -0.04 2.34 2.01 1x1pA1 GLU 127 HG3 -0.05 0.01 0.04 -0.04 2.34 2.30 1x1pA1 VAL 128 H -0.08 0.21 0.22 -0.55 8.24 8.04 1x1pA1 VAL 128 HA -0.15 0.22 1.17 -0.75 4.13 4.62 1x1pA1 VAL 128 HB -0.08 0.07 0.12 -0.04 2.12 2.20 1x1pA1 VAL 128 HG13 -0.03 -0.05 -0.21 -0.04 0.97 0.63 1x1pA1 VAL 128 HG23 -0.08 0.03 -0.25 -0.04 0.95 0.61 1x1pA1 VAL 129 H -0.25 0.76 0.33 -0.55 8.24 8.54 1x1pA1 VAL 129 HA -0.06 0.10 0.88 -0.75 4.13 4.29 1x1pA1 VAL 129 HB -0.05 -0.01 0.04 -0.04 2.12 2.06 1x1pA1 VAL 129 HG13 -0.11 0.00 -0.19 -0.04 0.97 0.64 1x1pA1 VAL 129 HG23 -0.47 0.02 0.06 -0.04 0.95 0.51 1x1pA1 ALA 130 H 0.00 0.21 0.15 -0.55 8.40 8.22 1x1pA1 ALA 130 HA -0.01 0.32 0.96 -0.75 4.34 4.86 1x1pA1 ALA 130 HB3 0.13 -0.02 -0.18 -0.04 1.41 1.30 1x1pA1 LYS 131 H -0.05 0.38 0.25 -0.55 8.42 8.45 1x1pA1 LYS 131 HA -0.34 -0.03 0.43 -0.75 4.32 3.63 1x1pA1 LYS 131 HB2 -0.04 -0.00 0.14 -0.04 1.87 1.92 1x1pA1 LYS 131 HB3 0.00 0.23 0.12 -0.04 1.79 2.11 1x1pA1 LYS 131 HG2 0.23 -0.06 -0.21 -0.04 1.46 1.38 1x1pA1 LYS 131 HG3 0.18 0.12 -0.23 -0.04 1.46 1.49 1x1pA1 LYS 131 HD2 0.25 0.01 -0.12 -0.04 1.69 1.79 1x1pA1 LYS 131 HD3 0.43 0.01 -0.08 -0.04 1.68 1.99 1x1pA1 LYS 131 HE2 0.10 0.07 -0.04 -0.04 2.99 3.07 1x1pA1 LYS 131 HE3 0.08 -0.05 0.00 -0.04 2.99 2.98 1x1pA1 HIS 132 H -0.85 0.14 0.16 -0.55 8.41 7.32 1x1pA1 HIS 132 HA -0.04 0.15 0.52 -0.75 4.63 4.51 1x1pA1 HIS 132 HB2 0.00 0.09 0.06 -0.04 3.26 3.37 1x1pA1 HIS 132 HB3 -0.02 0.02 0.13 -0.04 3.20 3.29 1x1pA1 HIS 132 HD2 0.01 0.07 0.08 -0.04 6.97 7.08 1x1pA1 HIS 132 HE1 -0.04 0.37 -0.12 -0.04 7.75 7.92 1x1pA1 LYS 133 H 0.07 0.17 0.27 -0.55 8.42 8.38 1x1pA1 LYS 133 HA 0.06 -0.01 0.44 -0.75 4.32 4.06 1x1pA1 LYS 133 HB2 0.06 0.18 -0.06 -0.04 1.87 2.01 1x1pA1 LYS 133 HB3 0.04 -0.02 0.19 -0.04 1.79 1.97 1x1pA1 LYS 133 HG2 0.03 0.02 0.09 -0.04 1.46 1.57 1x1pA1 LYS 133 HG3 0.06 -0.08 -0.06 -0.04 1.46 1.34 1x1pA1 LYS 133 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1x1pA1 LYS 133 HD3 0.02 0.02 0.02 -0.04 1.68 1.71 1x1pA1 LYS 133 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1x1pA1 LYS 133 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1x1pA1 ALA 134 H 0.09 0.11 0.08 -0.55 8.40 8.13 1x1pA1 ALA 134 HA 0.25 0.15 0.49 -0.75 4.34 4.48 1x1pA1 ALA 134 HB3 0.17 0.03 0.09 -0.04 1.41 1.66 1x1pA1 ASP 135 H 0.09 0.04 -0.18 -0.55 8.40 7.80 1x1pA1 ASP 135 HA 0.09 0.09 0.15 -0.75 4.63 4.21 1x1pA1 ASP 135 HB2 0.04 0.08 -0.04 -0.04 2.71 2.75 1x1pA1 ASP 135 HB3 0.06 0.06 -0.04 -0.04 2.70 2.74 1x1pA1 ASP 136 H 0.05 0.14 -0.42 -0.55 8.40 7.62 1x1pA1 ASP 136 HA 0.00 0.14 0.50 -0.75 4.63 4.52 1x1pA1 ASP 136 HB2 0.01 0.12 0.03 -0.04 2.71 2.82 1x1pA1 ASP 136 HB3 -0.01 0.02 0.04 -0.04 2.70 2.71 1x1pA1 ILE 137 H 0.03 0.08 -0.41 -0.55 8.25 7.40 1x1pA1 ILE 137 HA -0.20 0.16 0.71 -0.75 4.18 4.10 1x1pA1 ILE 137 HB -0.18 -0.03 0.18 -0.04 1.89 1.81 1x1pA1 ILE 137 HG12 -0.10 -0.00 -0.06 -0.04 1.49 1.29 1x1pA1 ILE 137 HG13 -0.01 0.07 0.08 -0.04 1.21 1.31 1x1pA1 ILE 137 HG23 -0.91 -0.01 -0.11 -0.04 0.93 -0.14 1x1pA1 ILE 137 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.83 1x1pA1 PHE 138 H 0.26 0.62 0.18 -0.55 8.34 8.84 1x1pA1 PHE 138 HA -0.12 0.29 0.94 -0.75 4.62 4.97 1x1pA1 PHE 138 HB2 -0.09 -0.11 0.08 -0.04 3.15 2.99 1x1pA1 PHE 138 HB3 -0.33 -0.03 0.05 -0.04 3.06 2.72 1x1pA1 PHE 138 HD2 -0.30 0.06 0.06 -0.04 7.28 7.05 1x1pA1 PHE 138 HE2 0.08 0.00 -0.05 -0.04 7.38 7.38 1x1pA1 PHE 138 HZ 0.13 0.00 -0.07 -0.04 7.32 7.34 1x1pA1 PRO 139 HA 0.01 0.10 0.37 -0.51 4.44 4.41 1x1pA1 PRO 139 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.26 1x1pA1 PRO 139 HB3 -0.01 0.03 -0.11 -0.04 2.02 1.89 1x1pA1 PRO 139 HG2 -0.03 0.07 0.03 -0.04 2.03 2.07 1x1pA1 PRO 139 HG3 -0.03 0.10 0.01 -0.04 2.03 2.07 1x1pA1 PRO 139 HD2 -0.02 0.04 0.18 -0.04 3.68 3.85 1x1pA1 PRO 139 HD3 -0.06 0.35 0.29 -0.04 3.65 4.20 1x1pA1 VAL 140 H 0.00 0.20 -0.13 -0.55 8.24 7.77 1x1pA1 VAL 140 HA 0.01 0.10 0.28 -0.75 4.13 3.76 1x1pA1 VAL 140 HB 0.00 0.04 -0.05 -0.04 2.12 2.07 1x1pA1 VAL 140 HG13 0.01 0.02 -0.21 -0.04 0.97 0.74 1x1pA1 VAL 140 HG23 0.04 -0.00 -0.25 -0.04 0.95 0.69 1x1pA1 VAL 141 H 0.07 0.12 -0.48 -0.55 8.24 7.40 1x1pA1 VAL 141 HA 0.04 0.03 0.41 -0.75 4.13 3.86 1x1pA1 VAL 141 HB 0.15 0.22 -0.14 -0.04 2.12 2.32 1x1pA1 VAL 141 HG13 0.09 -0.01 -0.22 -0.04 0.97 0.79 1x1pA1 VAL 141 HG23 0.03 0.05 -0.04 -0.04 0.95 0.94 1x1pA1 SER 142 H 0.05 0.35 -0.29 -0.55 8.46 8.03 1x1pA1 SER 142 HA 0.04 -0.05 0.40 -0.75 4.49 4.13 1x1pA1 SER 142 HB2 0.03 0.30 0.06 -0.04 3.95 4.29 1x1pA1 SER 142 HB3 0.02 0.03 0.16 -0.04 3.93 4.09 1x1pA1 ALA 143 H 0.01 0.89 -0.01 -0.55 8.40 8.74 1x1pA1 ALA 143 HA -0.02 0.02 0.27 -0.75 4.34 3.85 1x1pA1 ALA 143 HB3 -0.03 0.02 -0.01 -0.04 1.41 1.34 1x1pA1 ALA 144 H -0.00 0.44 -0.48 -0.55 8.40 7.81 1x1pA1 ALA 144 HA -0.04 0.02 0.25 -0.75 4.34 3.81 1x1pA1 ALA 144 HB3 -0.02 0.08 -0.15 -0.04 1.41 1.29 1x1pA1 SER 145 H 0.02 0.58 -0.29 -0.55 8.46 8.23 1x1pA1 SER 145 HA 0.03 -0.06 0.27 -0.75 4.49 3.97 1x1pA1 SER 145 HB2 0.04 -0.13 0.05 -0.04 3.95 3.87 1x1pA1 SER 145 HB3 0.03 0.23 0.18 -0.04 3.93 4.34 1x1pA1 ILE 146 H 0.01 0.41 -0.47 -0.55 8.25 7.65 1x1pA1 ILE 146 HA 0.05 0.01 0.45 -0.75 4.18 3.94 1x1pA1 ILE 146 HB 0.01 0.20 0.11 -0.04 1.89 2.17 1x1pA1 ILE 146 HG12 0.03 -0.04 -0.05 -0.04 1.49 1.40 1x1pA1 ILE 146 HG13 0.02 0.11 -0.09 -0.04 1.21 1.22 1x1pA1 ILE 146 HG23 0.11 -0.02 -0.15 -0.04 0.93 0.82 1x1pA1 ILE 146 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.77 1x1pA1 LEU 147 H -0.00 0.48 -0.13 -0.55 8.37 8.17 1x1pA1 LEU 147 HA 0.28 0.00 0.33 -0.75 4.35 4.20 1x1pA1 LEU 147 HB2 -0.03 0.12 0.06 -0.04 1.64 1.75 1x1pA1 LEU 147 HB3 -0.04 -0.03 -0.05 -0.04 1.64 1.49 1x1pA1 LEU 147 HG -0.17 0.19 0.00 -0.04 1.64 1.61 1x1pA1 LEU 147 HD13 -0.33 -0.01 -0.10 -0.04 0.93 0.45 1x1pA1 LEU 147 HD23 -0.73 -0.02 -0.02 -0.04 0.89 0.08 1x1pA1 ALA 148 H 0.04 0.39 -0.35 -0.55 8.40 7.94 1x1pA1 ALA 148 HA 0.06 0.06 0.30 -0.75 4.34 4.00 1x1pA1 ALA 148 HB3 0.04 -0.04 0.01 -0.04 1.41 1.38 1x1pA1 LYS 149 H 0.06 0.57 -0.12 -0.55 8.42 8.38 1x1pA1 LYS 149 HA 0.05 -0.04 0.37 -0.75 4.32 3.94 1x1pA1 LYS 149 HB2 0.04 -0.00 0.14 -0.04 1.87 2.01 1x1pA1 LYS 149 HB3 0.05 0.12 0.23 -0.04 1.79 2.16 1x1pA1 LYS 149 HG2 0.03 0.02 -0.05 -0.04 1.46 1.42 1x1pA1 LYS 149 HG3 0.02 -0.02 -0.30 -0.04 1.46 1.11 1x1pA1 LYS 149 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 1x1pA1 LYS 149 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 1x1pA1 LYS 149 HE2 0.01 0.08 -0.03 -0.04 2.99 3.01 1x1pA1 LYS 149 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1x1pA1 VAL 150 H 0.08 0.69 -0.07 -0.55 8.24 8.38 1x1pA1 VAL 150 HA -0.05 -0.04 0.32 -0.75 4.13 3.61 1x1pA1 VAL 150 HB -0.09 0.06 0.09 -0.04 2.12 2.15 1x1pA1 VAL 150 HG13 -0.50 -0.02 -0.10 -0.04 0.97 0.31 1x1pA1 VAL 150 HG23 0.12 0.09 -0.02 -0.04 0.95 1.10 1x1pA1 THR 151 H 0.05 0.50 -0.13 -0.55 8.28 8.15 1x1pA1 THR 151 HA -0.05 -0.05 0.36 -0.75 4.39 3.90 1x1pA1 THR 151 HB 0.06 0.15 0.14 -0.04 4.32 4.62 1x1pA1 THR 151 HG23 0.03 -0.02 -0.16 -0.04 1.22 1.03 1x1pA1 ARG 152 H 0.02 0.63 -0.17 -0.55 8.46 8.39 1x1pA1 ARG 152 HA 0.00 0.06 0.56 -0.75 4.34 4.21 1x1pA1 ARG 152 HB2 0.04 0.01 0.10 -0.04 1.90 2.01 1x1pA1 ARG 152 HB3 0.04 -0.02 0.09 -0.04 1.80 1.86 1x1pA1 ARG 152 HG2 -0.00 0.07 0.12 -0.04 1.67 1.82 1x1pA1 ARG 152 HG3 0.04 0.07 0.05 -0.04 1.67 1.79 1x1pA1 ARG 152 HD2 0.09 -0.10 -0.09 -0.04 3.22 3.08 1x1pA1 ARG 152 HD3 0.02 -0.07 -0.36 -0.04 3.22 2.77 1x1pA1 ASP 153 H -0.00 0.72 0.05 -0.55 8.40 8.62 1x1pA1 ASP 153 HA -0.00 0.02 0.49 -0.75 4.63 4.38 1x1pA1 ASP 153 HB2 -0.02 0.11 0.15 -0.04 2.71 2.90 1x1pA1 ASP 153 HB3 -0.02 -0.10 0.03 -0.04 2.70 2.57 1x1pA1 ARG 154 H -0.05 0.74 -0.06 -0.55 8.46 8.55 1x1pA1 ARG 154 HA -0.05 -0.00 0.44 -0.75 4.34 3.98 1x1pA1 ARG 154 HB2 -0.07 0.11 0.10 -0.04 1.90 2.01 1x1pA1 ARG 154 HB3 -0.06 -0.04 -0.01 -0.04 1.80 1.65 1x1pA1 ARG 154 HG2 -0.10 -0.08 -0.01 -0.04 1.67 1.43 1x1pA1 ARG 154 HG3 -0.14 0.23 -0.04 -0.04 1.67 1.68 1x1pA1 ARG 154 HD2 -0.16 0.03 -0.07 -0.04 3.22 2.98 1x1pA1 ARG 154 HD3 -0.13 -0.02 -0.04 -0.04 3.22 2.99 1x1pA1 ALA 155 H -0.03 0.50 -0.12 -0.55 8.40 8.21 1x1pA1 ALA 155 HA -0.02 0.02 0.44 -0.75 4.34 4.03 1x1pA1 ALA 155 HB3 -0.02 0.05 0.15 -0.04 1.41 1.55 1x1pA1 VAL 156 H -0.02 0.49 -0.24 -0.55 8.24 7.91 1x1pA1 VAL 156 HA -0.04 0.04 0.52 -0.75 4.13 3.90 1x1pA1 VAL 156 HB -0.02 0.06 0.13 -0.04 2.12 2.25 1x1pA1 VAL 156 HG13 -0.04 -0.03 -0.12 -0.04 0.97 0.74 1x1pA1 VAL 156 HG23 -0.04 0.07 0.04 -0.04 0.95 0.99 1x1pA1 GLU 157 H -0.02 0.56 -0.13 -0.55 8.60 8.47 1x1pA1 GLU 157 HA -0.02 -0.02 0.47 -0.75 4.29 3.97 1x1pA1 GLU 157 HB2 -0.02 0.09 0.16 -0.04 2.09 2.28 1x1pA1 GLU 157 HB3 -0.03 0.12 0.17 -0.04 1.99 2.21 1x1pA1 GLU 157 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 1x1pA1 GLU 157 HG3 -0.02 0.00 -0.05 -0.04 2.34 2.23 1x1pA1 LYS 158 H -0.02 0.42 -0.39 -0.55 8.42 7.88 1x1pA1 LYS 158 HA -0.01 0.01 0.39 -0.75 4.32 3.95 1x1pA1 LYS 158 HB2 -0.01 0.21 0.19 -0.04 1.87 2.22 1x1pA1 LYS 158 HB3 0.01 -0.04 -0.05 -0.04 1.79 1.67 1x1pA1 LYS 158 HG2 -0.02 0.04 0.02 -0.04 1.46 1.47 1x1pA1 LYS 158 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.36 1x1pA1 LYS 158 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.65 1x1pA1 LYS 158 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 1x1pA1 LYS 158 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.88 1x1pA1 LYS 158 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1x1pA1 LEU 159 H -0.00 0.30 -0.24 -0.55 8.37 7.88 1x1pA1 LEU 159 HA 0.12 0.04 0.44 -0.75 4.35 4.20 1x1pA1 LEU 159 HB2 -0.04 0.10 0.16 -0.04 1.64 1.82 1x1pA1 LEU 159 HB3 -0.03 -0.04 -0.00 -0.04 1.64 1.52 1x1pA1 LEU 159 HG -0.00 0.23 0.11 -0.04 1.64 1.93 1x1pA1 LEU 159 HD13 -0.07 -0.03 -0.02 -0.04 0.93 0.77 1x1pA1 LEU 159 HD23 0.03 -0.01 0.01 -0.04 0.89 0.87 1x1pA1 LYS 160 H -0.02 0.53 -0.19 -0.55 8.42 8.19 1x1pA1 LYS 160 HA -0.04 0.29 0.34 -0.75 4.32 4.16 1x1pA1 LYS 160 HB2 -0.02 0.14 0.13 -0.04 1.87 2.08 1x1pA1 LYS 160 HB3 -0.03 -0.12 -0.10 -0.04 1.79 1.50 1x1pA1 LYS 160 HG2 -0.09 -0.04 0.05 -0.04 1.46 1.34 1x1pA1 LYS 160 HG3 -0.05 0.26 0.07 -0.04 1.46 1.69 1x1pA1 LYS 160 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.63 1x1pA1 LYS 160 HD3 -0.03 -0.10 -0.03 -0.04 1.68 1.48 1x1pA1 LYS 160 HE2 -0.05 -0.30 0.06 -0.04 2.99 2.66 1x1pA1 LYS 160 HE3 -0.04 0.15 -0.04 -0.04 2.99 3.02 1x1pA1 GLU 161 H -0.00 0.40 -0.33 -0.55 8.60 8.12 1x1pA1 GLU 161 HA -0.01 -0.05 0.31 -0.75 4.29 3.79 1x1pA1 GLU 161 HB2 -0.00 0.31 0.15 -0.04 2.09 2.50 1x1pA1 GLU 161 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.90 1x1pA1 GLU 161 HG2 -0.01 -0.08 0.05 -0.04 2.34 2.26 1x1pA1 GLU 161 HG3 -0.01 0.16 0.09 -0.04 2.34 2.54 1x1pA1 GLU 162 H 0.03 0.31 -0.55 -0.55 8.60 7.84 1x1pA1 GLU 162 HA -0.09 0.15 0.96 -0.75 4.29 4.56 1x1pA1 GLU 162 HB2 -0.05 -0.02 0.02 -0.04 2.09 1.99 1x1pA1 GLU 162 HB3 -0.10 0.04 0.07 -0.04 1.99 1.96 1x1pA1 GLU 162 HG2 -0.42 0.01 0.06 -0.04 2.34 1.94 1x1pA1 GLU 162 HG3 -0.15 -0.04 0.06 -0.04 2.34 2.17 1x1pA1 TYR 163 H 0.12 0.62 0.16 -0.55 8.29 8.63 1x1pA1 TYR 163 HA 0.11 0.17 0.94 -0.75 4.56 5.02 1x1pA1 TYR 163 HB2 -0.21 0.05 -0.04 -0.04 3.06 2.82 1x1pA1 TYR 163 HB3 -0.01 -0.06 0.10 -0.04 2.98 2.97 1x1pA1 TYR 163 HD2 0.21 0.10 0.02 -0.04 7.15 7.44 1x1pA1 TYR 163 HE2 0.08 -0.01 -0.02 -0.04 6.85 6.86 1x1pA1 GLY 164 H 0.02 0.44 -0.09 -0.55 8.43 8.25 1x1pA1 GLY 164 HA2 0.01 0.01 0.29 -0.51 4.01 3.81 1x1pA1 GLY 164 HA3 0.05 0.01 0.39 -0.51 4.01 3.95 1x1pA1 GLU 165 H 0.02 0.07 0.15 -0.55 8.60 8.29 1x1pA1 GLU 165 HA -0.05 -0.03 0.44 -0.75 4.29 3.91 1x1pA1 GLU 165 HB2 0.01 0.01 0.15 -0.04 2.09 2.22 1x1pA1 GLU 165 HB3 0.04 0.04 0.17 -0.04 1.99 2.20 1x1pA1 GLU 165 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 1x1pA1 GLU 165 HG3 0.02 -0.05 -0.18 -0.04 2.34 2.09 1x1pA1 ILE 166 H -0.13 0.10 0.21 -0.55 8.25 7.87 1x1pA1 ILE 166 HA -0.40 0.24 0.80 -0.75 4.18 4.07 1x1pA1 ILE 166 HB -0.55 -0.09 0.05 -0.04 1.89 1.26 1x1pA1 ILE 166 HG12 -0.19 0.03 -0.01 -0.04 1.49 1.28 1x1pA1 ILE 166 HG13 -0.15 0.10 -0.29 -0.04 1.21 0.83 1x1pA1 ILE 166 HG23 -1.32 0.11 -0.30 -0.04 0.93 -0.62 1x1pA1 ILE 166 HD13 -0.18 0.00 -0.14 -0.04 0.88 0.53 1x1pA1 GLY 167 H -0.03 0.03 -0.01 -0.55 8.43 7.88 1x1pA1 GLY 167 HA2 0.02 0.02 0.27 -0.51 4.01 3.81 1x1pA1 GLY 167 HA3 0.04 -0.07 0.43 -0.51 4.01 3.90 1x1pA1 SER 168 H 0.07 0.00 0.20 -0.55 8.46 8.19 1x1pA1 SER 168 HA 0.06 0.21 0.55 -0.75 4.49 4.55 1x1pA1 SER 168 HB2 0.22 0.09 0.09 -0.04 3.95 4.30 1x1pA1 SER 168 HB3 0.08 0.01 0.11 -0.04 3.93 4.09 1x1pA1 GLY 169 H 0.05 0.03 -0.03 -0.55 8.43 7.93 1x1pA1 GLY 169 HA2 -0.07 0.11 0.26 -0.51 4.01 3.80 1x1pA1 GLY 169 HA3 -0.15 0.36 0.77 -0.51 4.01 4.48 1x1pA1 TYR 170 H 0.20 -0.08 0.06 -0.55 8.29 7.93 1x1pA1 TYR 170 HA -0.02 0.29 1.14 -0.75 4.56 5.23 1x1pA1 TYR 170 HB2 -0.00 -0.12 0.08 -0.04 3.06 2.97 1x1pA1 TYR 170 HB3 -0.01 -0.01 0.11 -0.04 2.98 3.03 1x1pA1 TYR 170 HD2 -0.01 0.03 -0.25 -0.04 7.15 6.88 1x1pA1 TYR 170 HE2 -0.00 -0.04 -0.17 -0.04 6.85 6.59 1x1pA1 PRO 171 HA 0.02 0.13 0.40 -0.51 4.44 4.48 1x1pA1 PRO 171 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 1x1pA1 PRO 171 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1x1pA1 PRO 171 HG2 0.07 -0.04 0.10 -0.04 2.03 2.12 1x1pA1 PRO 171 HG3 0.03 0.09 0.10 -0.04 2.03 2.22 1x1pA1 PRO 171 HD2 0.22 0.15 0.34 -0.04 3.68 4.34 1x1pA1 PRO 171 HD3 0.01 0.22 0.23 -0.04 3.65 4.07 1x1pA1 SER 172 H 0.10 0.05 -0.27 -0.55 8.46 7.79 1x1pA1 SER 172 HA 0.03 0.16 0.51 -0.75 4.49 4.43 1x1pA1 SER 172 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 1x1pA1 SER 172 HB3 0.02 0.00 0.07 -0.04 3.93 3.99 1x1pA1 ASP 173 H 0.09 0.24 -0.29 -0.55 8.40 7.90 1x1pA1 ASP 173 HA 0.04 0.22 0.67 -0.75 4.63 4.80 1x1pA1 ASP 173 HB2 0.08 0.03 0.14 -0.04 2.71 2.92 1x1pA1 ASP 173 HB3 0.09 0.04 0.28 -0.04 2.70 3.07 1x1pA1 PRO 174 HA 0.04 0.11 0.42 -0.51 4.44 4.50 1x1pA1 PRO 174 HB2 0.03 -0.04 0.14 -0.04 2.28 2.37 1x1pA1 PRO 174 HB3 0.03 0.07 0.09 -0.04 2.02 2.18 1x1pA1 PRO 174 HG2 0.02 0.05 0.13 -0.04 2.03 2.19 1x1pA1 PRO 174 HG3 0.02 0.12 0.14 -0.04 2.03 2.27 1x1pA1 PRO 174 HD2 0.03 0.02 0.27 -0.04 3.68 3.95 1x1pA1 PRO 174 HD3 0.02 0.43 0.45 -0.04 3.65 4.51 1x1pA1 ARG 175 H 0.05 0.12 -0.05 -0.55 8.46 8.03 1x1pA1 ARG 175 HA 0.08 0.11 0.35 -0.75 4.34 4.13 1x1pA1 ARG 175 HB2 0.05 -0.13 -0.02 -0.04 1.90 1.76 1x1pA1 ARG 175 HB3 0.06 0.08 -0.06 -0.04 1.80 1.84 1x1pA1 ARG 175 HG2 0.03 0.05 0.02 -0.04 1.67 1.74 1x1pA1 ARG 175 HG3 0.04 0.06 0.03 -0.04 1.67 1.76 1x1pA1 ARG 175 HD2 0.03 0.09 0.05 -0.04 3.22 3.34 1x1pA1 ARG 175 HD3 0.04 -0.14 0.12 -0.04 3.22 3.19 1x1pA1 THR 176 H 0.08 0.03 -0.45 -0.55 8.28 7.39 1x1pA1 THR 176 HA 0.20 0.27 0.31 -0.75 4.39 4.42 1x1pA1 THR 176 HB 0.08 0.29 0.17 -0.04 4.32 4.82 1x1pA1 THR 176 HG23 0.08 0.02 -0.18 -0.04 1.22 1.10 1x1pA1 ARG 177 H 0.07 0.50 0.00 -0.55 8.46 8.48 1x1pA1 ARG 177 HA 0.03 0.03 0.32 -0.75 4.34 3.97 1x1pA1 ARG 177 HB2 0.04 -0.00 0.09 -0.04 1.90 1.99 1x1pA1 ARG 177 HB3 0.03 -0.00 0.03 -0.04 1.80 1.82 1x1pA1 ARG 177 HG2 0.03 0.04 0.01 -0.04 1.67 1.71 1x1pA1 ARG 177 HG3 0.05 0.32 -0.12 -0.04 1.67 1.88 1x1pA1 ARG 177 HD2 0.03 -0.03 -0.34 -0.04 3.22 2.83 1x1pA1 ARG 177 HD3 0.03 -0.09 -0.06 -0.04 3.22 3.06 1x1pA1 ALA 178 H 0.08 0.61 -0.12 -0.55 8.40 8.43 1x1pA1 ALA 178 HA 0.06 -0.01 0.41 -0.75 4.34 4.04 1x1pA1 ALA 178 HB3 0.08 0.00 0.08 -0.04 1.41 1.53 1x1pA1 PHE 179 H 0.23 0.57 -0.19 -0.55 8.34 8.40 1x1pA1 PHE 179 HA 0.10 -0.03 0.39 -0.75 4.62 4.33 1x1pA1 PHE 179 HB2 0.07 0.11 0.21 -0.04 3.15 3.50 1x1pA1 PHE 179 HB3 0.04 0.06 0.28 -0.04 3.06 3.40 1x1pA1 PHE 179 HD2 0.07 0.00 0.04 -0.04 7.28 7.34 1x1pA1 PHE 179 HE2 0.08 -0.01 -0.04 -0.04 7.38 7.37 1x1pA1 PHE 179 HZ -0.30 -0.04 -0.04 -0.04 7.32 6.90 1x1pA1 LEU 180 H -0.02 0.65 -0.19 -0.55 8.37 8.27 1x1pA1 LEU 180 HA -0.55 0.04 0.44 -0.75 4.35 3.52 1x1pA1 LEU 180 HB2 -0.02 0.13 0.09 -0.04 1.64 1.80 1x1pA1 LEU 180 HB3 0.01 -0.09 -0.01 -0.04 1.64 1.51 1x1pA1 LEU 180 HG 0.05 0.12 -0.04 -0.04 1.64 1.73 1x1pA1 LEU 180 HD13 -0.14 -0.03 -0.11 -0.04 0.93 0.60 1x1pA1 LEU 180 HD23 -0.20 -0.01 -0.05 -0.04 0.89 0.60 1x1pA1 GLU 181 H 0.02 0.47 -0.24 -0.55 8.60 8.30 1x1pA1 GLU 181 HA 0.10 0.01 0.53 -0.75 4.29 4.18 1x1pA1 GLU 181 HB2 0.04 0.13 0.24 -0.04 2.09 2.46 1x1pA1 GLU 181 HB3 0.03 -0.07 0.04 -0.04 1.99 1.95 1x1pA1 GLU 181 HG2 0.02 -0.03 -0.12 -0.04 2.34 2.17 1x1pA1 GLU 181 HG3 0.05 0.04 -0.02 -0.04 2.34 2.37 1x1pA1 ASN 182 H 0.04 0.62 0.10 -0.55 8.53 8.74 1x1pA1 ASN 182 HA 0.04 -0.03 0.34 -0.75 4.76 4.36 1x1pA1 ASN 182 HB2 0.10 0.13 0.12 -0.04 2.88 3.19 1x1pA1 ASN 182 HB3 0.07 -0.02 0.02 -0.04 2.79 2.82 1x1pA1 ASN 182 HD21 0.09 -0.14 -0.13 -0.04 7.03 6.81 1x1pA1 ASN 182 HD22 0.14 0.04 -0.17 -0.04 7.74 7.70 1x1pA1 TYR 183 H 0.04 0.50 -0.25 -0.55 8.29 8.03 1x1pA1 TYR 183 HA 0.19 0.03 0.31 -0.75 4.56 4.33 1x1pA1 TYR 183 HB2 -0.34 0.11 0.12 -0.04 3.06 2.91 1x1pA1 TYR 183 HB3 -0.11 0.05 0.09 -0.04 2.98 2.97 1x1pA1 TYR 183 HD2 0.19 0.13 -0.15 -0.04 7.15 7.28 1x1pA1 TYR 183 HE2 0.10 0.05 -0.20 -0.04 6.85 6.76 1x1pA1 TYR 184 H 0.28 0.33 -0.28 -0.55 8.29 8.07 1x1pA1 TYR 184 HA 0.05 0.11 0.37 -0.75 4.56 4.34 1x1pA1 TYR 184 HB2 -0.12 0.16 0.10 -0.04 3.06 3.16 1x1pA1 TYR 184 HB3 -0.07 0.03 0.12 -0.04 2.98 3.02 1x1pA1 TYR 184 HD2 -0.82 0.04 -0.33 -0.04 7.15 6.00 1x1pA1 TYR 184 HE2 -0.42 0.00 -0.11 -0.04 6.85 6.28 1x1pA1 ARG 185 H 0.14 0.84 -0.00 -0.55 8.46 8.88 1x1pA1 ARG 185 HA 0.08 -0.03 0.36 -0.75 4.34 4.00 1x1pA1 ARG 185 HB2 0.05 -0.08 0.05 -0.04 1.90 1.87 1x1pA1 ARG 185 HB3 0.02 0.13 0.11 -0.04 1.80 2.02 1x1pA1 ARG 185 HG2 -0.02 0.04 -0.17 -0.04 1.67 1.48 1x1pA1 ARG 185 HG3 0.01 -0.04 0.05 -0.04 1.67 1.65 1x1pA1 ARG 185 HD2 0.00 0.01 -0.03 -0.04 3.22 3.17 1x1pA1 ARG 185 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.12 1x1pA1 GLU 186 H -0.11 0.49 -0.52 -0.55 8.60 7.92 1x1pA1 GLU 186 HA -0.19 0.15 0.99 -0.75 4.29 4.48 1x1pA1 GLU 186 HB2 -0.17 -0.06 0.00 -0.04 2.09 1.82 1x1pA1 GLU 186 HB3 -0.47 0.07 0.07 -0.04 1.99 1.62 1x1pA1 GLU 186 HG2 -0.31 0.01 0.22 -0.04 2.34 2.21 1x1pA1 GLU 186 HG3 -0.17 -0.07 0.05 -0.04 2.34 2.11 1x1pA1 HIS 187 H -0.17 0.26 -0.00 -0.55 8.41 7.95 1x1pA1 HIS 187 HA -0.17 0.07 0.72 -0.75 4.63 4.50 1x1pA1 HIS 187 HB2 -0.30 0.16 -0.02 -0.04 3.26 3.06 1x1pA1 HIS 187 HB3 -0.18 -0.09 0.04 -0.04 3.20 2.93 1x1pA1 HIS 187 HD2 -0.18 -0.07 0.10 -0.04 6.97 6.78 1x1pA1 HIS 187 HE1 -0.37 -0.06 -0.03 -0.04 7.75 7.25 1x1pA1 GLY 188 H -0.22 0.61 0.28 -0.55 8.43 8.56 1x1pA1 GLY 188 HA2 -0.40 -0.01 0.34 -0.51 4.01 3.43 1x1pA1 GLY 188 HA3 -0.21 -0.00 0.42 -0.51 4.01 3.71 1x1pA1 GLU 189 H -0.67 0.27 -0.07 -0.55 8.60 7.59 1x1pA1 GLU 189 HA -0.72 -0.02 0.37 -0.75 4.29 3.16 1x1pA1 GLU 189 HB2 -0.07 -0.04 0.06 -0.04 2.09 2.01 1x1pA1 GLU 189 HB3 -0.17 0.17 0.01 -0.04 1.99 1.96 1x1pA1 GLU 189 HG2 -0.07 0.25 -0.40 -0.04 2.34 2.07 1x1pA1 GLU 189 HG3 0.06 -0.03 -0.43 -0.04 2.34 1.90 1x1pA1 PHE 190 H 0.03 0.09 0.08 -0.55 8.34 7.99 1x1pA1 PHE 190 HA 0.09 0.12 0.55 -0.75 4.62 4.62 1x1pA1 PHE 190 HB2 0.04 -0.02 0.05 -0.04 3.15 3.17 1x1pA1 PHE 190 HB3 -0.05 0.08 0.01 -0.04 3.06 3.06 1x1pA1 PHE 190 HD2 0.08 0.07 -0.01 -0.04 7.28 7.37 1x1pA1 PHE 190 HE2 -0.00 0.06 -0.16 -0.04 7.38 7.23 1x1pA1 PHE 190 HZ -0.12 -0.12 -0.39 -0.04 7.32 6.65 1x1pA1 PRO 191 HA -0.32 0.17 0.42 -0.51 4.44 4.21 1x1pA1 PRO 191 HB2 -0.51 -0.08 0.06 -0.04 2.28 1.71 1x1pA1 PRO 191 HB3 -1.57 0.09 0.10 -0.04 2.02 0.60 1x1pA1 PRO 191 HG2 -0.28 -0.06 -0.02 -0.04 2.03 1.63 1x1pA1 PRO 191 HG3 -0.45 0.08 0.02 -0.04 2.03 1.63 1x1pA1 PRO 191 HD2 0.02 0.04 0.20 -0.04 3.68 3.89 1x1pA1 PRO 191 HD3 -0.60 0.17 0.16 -0.04 3.65 3.35 1x1pA1 PRO 192 HA -0.01 0.18 0.52 -0.51 4.44 4.62 1x1pA1 PRO 192 HB2 0.03 0.02 0.08 -0.04 2.28 2.36 1x1pA1 PRO 192 HB3 0.04 0.03 0.11 -0.04 2.02 2.16 1x1pA1 PRO 192 HG2 0.12 0.02 -0.01 -0.04 2.03 2.12 1x1pA1 PRO 192 HG3 0.12 0.04 0.05 -0.04 2.03 2.20 1x1pA1 PRO 192 HD2 0.05 0.08 0.21 -0.04 3.68 3.98 1x1pA1 PRO 192 HD3 0.08 0.19 0.15 -0.04 3.65 4.04 1x1pA1 ILE 193 H -0.18 0.02 -0.54 -0.55 8.25 7.00 1x1pA1 ILE 193 HA -0.08 0.16 0.61 -0.75 4.18 4.12 1x1pA1 ILE 193 HB -0.18 -0.07 0.13 -0.04 1.89 1.73 1x1pA1 ILE 193 HG12 -0.42 -0.08 -0.07 -0.04 1.49 0.89 1x1pA1 ILE 193 HG13 -0.21 0.06 -0.30 -0.04 1.21 0.72 1x1pA1 ILE 193 HG23 -0.19 0.00 -0.05 -0.04 0.93 0.65 1x1pA1 ILE 193 HD13 -0.57 -0.00 -0.05 -0.04 0.88 0.22 1x1pA1 VAL 194 H -0.10 0.37 -0.33 -0.55 8.24 7.63 1x1pA1 VAL 194 HA -0.12 0.36 0.96 -0.75 4.13 4.58 1x1pA1 VAL 194 HB -0.23 -0.02 -0.02 -0.04 2.12 1.81 1x1pA1 VAL 194 HG13 -0.17 -0.02 -0.21 -0.04 0.97 0.53 1x1pA1 VAL 194 HG23 -0.13 0.06 -0.16 -0.04 0.95 0.67 1x1pA1 ARG 195 H -0.10 0.30 0.12 -0.55 8.46 8.23 1x1pA1 ARG 195 HA -0.03 0.18 0.86 -0.75 4.34 4.59 1x1pA1 ARG 195 HB2 -0.05 -0.10 -0.13 -0.04 1.90 1.58 1x1pA1 ARG 195 HB3 -0.03 0.03 -0.03 -0.04 1.80 1.73 1x1pA1 ARG 195 HG2 -0.06 0.04 -0.28 -0.04 1.67 1.34 1x1pA1 ARG 195 HG3 -0.08 0.08 -0.06 -0.04 1.67 1.57 1x1pA1 ARG 195 HD2 -0.07 0.11 -0.38 -0.04 3.22 2.83 1x1pA1 ARG 195 HD3 -0.06 -0.13 -0.39 -0.04 3.22 2.60 1x1pA1 LYS 196 H 0.01 0.27 0.16 -0.55 8.42 8.30 1x1pA1 LYS 196 HA -0.04 0.03 0.94 -0.75 4.32 4.50 1x1pA1 GLY 197 H -0.00 0.17 0.05 -0.55 8.43 8.10 1x1pA1 GLY 197 HA2 0.02 0.13 0.61 -0.51 4.01 4.25 1x1pA1 GLY 197 HA3 0.00 -0.01 0.31 -0.51 4.01 3.81 1x1pA1 ALA 198 H -0.00 0.17 0.14 -0.55 8.40 8.16 1x1pA1 ALA 198 HA 0.01 0.23 0.86 -0.75 4.34 4.69 1x1pA1 ALA 198 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 1x1pA1 GLY 199 H 0.01 0.05 0.19 -0.55 8.43 8.13 1x1pA1 GLY 199 HA2 0.01 -0.12 0.42 -0.51 4.01 3.81 1x1pA1 GLY 199 HA3 -0.00 0.60 0.95 -0.51 4.01 5.04 1x1pA1 ALA 200 H 0.00 0.10 0.10 -0.55 8.40 8.05 1x1pA1 ALA 200 HA 0.00 -0.13 0.59 -0.75 4.34 4.04 1x1pA1 ALA 200 HB3 0.00 0.01 -0.01 -0.04 1.41 1.38 1x1pA1 ILE 201 H -0.00 0.10 0.05 -0.55 8.25 7.84 1x1pA1 ILE 201 HA -0.00 0.13 0.87 -0.75 4.18 4.43 1x1pA1 ILE 201 HB -0.01 -0.04 -0.09 -0.04 1.89 1.71 1x1pA1 ILE 201 HG12 -0.00 -0.04 -0.04 -0.04 1.49 1.37 1x1pA1 ILE 201 HG13 -0.00 0.28 -0.20 -0.04 1.21 1.24 1x1pA1 ILE 201 HG23 -0.03 0.05 -0.22 -0.04 0.93 0.70 1x1pA1 ILE 201 HD13 0.00 -0.05 0.08 -0.04 0.88 0.88 1x1pA1 ILE 202 H 0.00 0.07 0.08 -0.55 8.25 7.85 1x1pA1 ILE 202 HA 0.00 0.03 0.30 -0.75 4.18 3.76 1x1pA1 ILE 202 HB 0.01 0.00 0.09 -0.04 1.89 1.95 1x1pA1 ILE 202 HG12 0.00 0.01 0.03 -0.04 1.49 1.49 1x1pA1 ILE 202 HG13 0.00 0.03 0.02 -0.04 1.21 1.22 1x1pA1 ILE 202 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.80 1x1pA1 ILE 202 HD13 0.00 -0.02 0.08 -0.04 0.88 0.90 1x1pA1 GLY 203 H 0.00 0.10 0.00 -0.55 8.43 7.99 1x1pA1 GLY 203 HA2 0.01 0.03 0.41 -0.51 4.01 3.95 1x1pA1 GLY 203 HA3 0.01 0.03 0.41 -0.51 4.01 3.96 1x1pA1 LEU 204 H -0.00 0.17 0.14 -0.55 8.37 8.13 1x1pA1 LEU 204 HA -0.04 0.22 0.98 -0.75 4.35 4.75 1x1pA1 LEU 204 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.60 1x1pA1 LEU 204 HB3 -0.01 0.10 -0.03 -0.04 1.64 1.65 1x1pA1 LEU 204 HG -0.00 -0.20 -0.05 -0.04 1.64 1.34 1x1pA1 LEU 204 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 1x1pA1 LEU 204 HD23 -0.01 0.04 -0.12 -0.04 0.89 0.75 1x1pA1 ALA 205 H -0.06 0.62 0.08 -0.55 8.40 8.49 1x1pA1 ALA 205 HA -0.02 0.12 0.83 -0.75 4.34 4.52 1x1pA1 ALA 205 HB3 -0.10 0.02 -0.01 -0.04 1.41 1.27 1x1pA1 VAL 206 H -0.01 0.13 -0.03 -0.55 8.24 7.78 1x1pA1 VAL 206 HA -0.00 -0.03 0.33 -0.75 4.13 3.68 1x1pA1 VAL 206 HB 0.00 0.11 0.04 -0.04 2.12 2.22 1x1pA1 VAL 206 HG13 -0.00 0.00 0.02 -0.04 0.97 0.95 1x1pA1 VAL 206 HG23 0.00 -0.01 -0.00 -0.04 0.95 0.90 1x1pA1 GLY 207 H -0.01 0.08 -0.13 -0.55 8.43 7.82 1x1pA1 GLY 207 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.79 1x1pA1 GLY 207 HA3 -0.01 0.22 0.95 -0.51 4.01 4.66 1x1pA1 GLY 208 H -0.03 0.25 -0.02 -0.55 8.43 8.09 1x1pA1 GLY 208 HA2 -0.02 0.13 0.55 -0.51 4.01 4.17 1x1pA1 GLY 208 HA3 -0.03 0.06 0.28 -0.51 4.01 3.82 1x1pA1 VAL 209 H -0.03 0.20 0.08 -0.55 8.24 7.93 1x1pA1 VAL 209 HA -0.04 0.09 0.99 -0.75 4.13 4.42 1x1pA1 VAL 209 HB -0.01 -0.01 0.14 -0.04 2.12 2.20 1x1pA1 VAL 209 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.76 1x1pA1 VAL 209 HG23 -0.01 -0.03 -0.09 -0.04 0.95 0.78 1x1pA1 VAL 210 H -0.12 0.12 0.12 -0.55 8.24 7.81 1x1pA1 VAL 210 HA -0.15 0.09 0.50 -0.75 4.13 3.82 1x1pA1 VAL 210 HB -0.68 0.01 -0.09 -0.04 2.12 1.31 1x1pA1 VAL 210 HG13 -1.01 -0.00 -0.11 -0.04 0.97 -0.18 1x1pA1 VAL 210 HG23 -0.16 -0.02 -0.08 -0.04 0.95 0.64 1x1pA1 ILE 211 H 0.06 0.16 0.04 -0.55 8.25 7.96 1x1pA1 ILE 211 HA 0.08 -0.01 0.33 -0.75 4.18 3.83 1x1pA1 ILE 211 HB 0.02 -0.04 -0.11 -0.04 1.89 1.72 1x1pA1 ILE 211 HG12 0.07 0.02 -0.07 -0.04 1.49 1.47 1x1pA1 ILE 211 HG13 0.11 -0.06 -0.04 -0.04 1.21 1.18 1x1pA1 ILE 211 HG23 -0.06 -0.00 -0.17 -0.04 0.93 0.66 1x1pA1 ILE 211 HD13 0.02 -0.00 0.03 -0.04 0.88 0.89 1x1pA1 ALA 212 H -0.01 0.07 -0.03 -0.55 8.40 7.88 1x1pA1 ALA 212 HA -0.00 -1.04 0.32 -0.75 4.34 2.86 1x1pA1 ALA 212 HB3 0.01 0.12 -0.06 -0.04 1.41 1.44