============================================================================= 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 6 1.000 292.469 10.814 -8.706 -99.200 -91.000 PHE 25 1.000 294.535 0.985 10.650 -99.200 -91.000 HIS 31 0.900 283.961 -3.265 -7.198 -99.200 -91.000 HIS 40 0.900 299.486 -4.259 8.180 -99.200 -91.000 TYR 60 0.840 290.225 -13.799 -2.228 -99.200 -91.000 PHE 83 1.000 281.958 2.629 -0.161 -99.200 -91.000 PHE 89 1.000 289.108 7.718 -11.550 -99.200 -91.000 HIS 104 0.900 289.253 10.401 6.770 -99.200 -91.000 PHE 108 1.000 299.866 11.447 10.449 -99.200 -91.000 TYR 137 0.840 306.364 6.248 0.726 -99.200 -91.000 TYR 139 0.840 307.935 11.551 4.475 -99.200 -91.000 PHE 157 1.000 301.634 5.169 -8.227 -99.200 -91.000 HIS 160 0.900 303.348 3.558 4.627 -99.200 -91.000 PHE 169 1.000 310.284 -0.828 2.022 -99.200 -91.000 TYR 177 0.840 297.907 -7.933 -7.855 -99.200 -91.000 PHE 178 1.000 291.731 -4.217 -6.289 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b0fA6 GLY 1 HA2 0.01 0.06 0.17 -0.51 4.01 3.74 2b0fA6 GLY 1 HA3 0.00 -0.04 0.18 -0.51 4.01 3.65 2b0fA6 PRO 2 HA 0.03 0.13 0.40 -0.51 4.44 4.49 2b0fA6 PRO 2 HB2 0.00 0.01 0.06 -0.04 2.28 2.31 2b0fA6 PRO 2 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 2b0fA6 PRO 2 HG2 0.00 0.07 0.10 -0.04 2.03 2.16 2b0fA6 PRO 2 HG3 0.01 0.09 0.09 -0.04 2.03 2.17 2b0fA6 PRO 2 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 2b0fA6 PRO 2 HD3 0.00 0.18 0.19 -0.04 3.65 3.99 2b0fA6 ASN 3 H 0.01 0.19 -0.08 -0.55 8.53 8.10 2b0fA6 ASN 3 HA 0.05 0.07 0.44 -0.75 4.76 4.56 2b0fA6 ASN 3 HB2 -0.00 0.03 0.10 -0.04 2.88 2.97 2b0fA6 ASN 3 HB3 0.01 0.03 0.06 -0.04 2.79 2.85 2b0fA6 ASN 3 HD21 0.00 0.02 -0.23 -0.04 7.03 6.78 2b0fA6 ASN 3 HD22 0.01 0.02 -0.20 -0.04 7.74 7.53 2b0fA6 THR 4 H 0.02 0.13 -0.27 -0.55 8.28 7.62 2b0fA6 THR 4 HA 0.02 0.06 0.43 -0.75 4.39 4.15 2b0fA6 THR 4 HB 0.00 0.03 0.01 -0.04 4.32 4.32 2b0fA6 THR 4 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 2b0fA6 GLU 5 H 0.04 0.36 -0.37 -0.55 8.60 8.08 2b0fA6 GLU 5 HA 0.01 0.05 0.48 -0.75 4.29 4.07 2b0fA6 GLU 5 HB2 0.02 0.12 0.08 -0.04 2.09 2.27 2b0fA6 GLU 5 HB3 0.05 0.06 0.20 -0.04 1.99 2.27 2b0fA6 GLU 5 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.27 2b0fA6 GLU 5 HG3 0.03 -0.02 -0.23 -0.04 2.34 2.08 2b0fA6 PHE 6 H 0.16 0.51 -0.15 -0.55 8.34 8.30 2b0fA6 PHE 6 HA -0.07 0.03 0.38 -0.75 4.62 4.21 2b0fA6 PHE 6 HB2 -0.03 0.04 0.15 -0.04 3.15 3.27 2b0fA6 PHE 6 HB3 -0.04 0.13 0.14 -0.04 3.06 3.25 2b0fA6 PHE 6 HD2 -0.08 0.05 -0.10 -0.04 7.28 7.11 2b0fA6 PHE 6 HE2 -0.41 0.05 -0.02 -0.04 7.38 6.96 2b0fA6 PHE 6 HZ -0.28 0.05 -0.01 -0.04 7.32 7.04 2b0fA6 ALA 7 H 0.10 0.41 -0.28 -0.55 8.40 8.09 2b0fA6 ALA 7 HA -0.16 0.04 0.35 -0.75 4.34 3.83 2b0fA6 ALA 7 HB3 0.02 0.03 -0.01 -0.04 1.41 1.41 2b0fA6 LEU 8 H -0.04 0.50 -0.21 -0.55 8.37 8.07 2b0fA6 LEU 8 HA -0.06 0.04 0.42 -0.75 4.35 3.99 2b0fA6 LEU 8 HB2 -0.02 0.05 0.13 -0.04 1.64 1.75 2b0fA6 LEU 8 HB3 -0.03 0.07 0.15 -0.04 1.64 1.78 2b0fA6 LEU 8 HG -0.03 -0.02 -0.13 -0.04 1.64 1.41 2b0fA6 LEU 8 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.91 2b0fA6 LEU 8 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 2b0fA6 SER 9 H -0.11 0.56 -0.17 -0.55 8.46 8.20 2b0fA6 SER 9 HA -0.09 0.05 0.47 -0.75 4.49 4.17 2b0fA6 SER 9 HB2 -0.12 -0.05 0.00 -0.04 3.95 3.75 2b0fA6 SER 9 HB3 -0.07 -0.01 0.09 -0.04 3.93 3.90 2b0fA6 LEU 10 H -0.32 0.43 -0.26 -0.55 8.37 7.67 2b0fA6 LEU 10 HA -0.27 -0.00 0.47 -0.75 4.35 3.80 2b0fA6 LEU 10 HB2 -0.74 0.06 0.13 -0.04 1.64 1.05 2b0fA6 LEU 10 HB3 -0.35 0.13 0.13 -0.04 1.64 1.52 2b0fA6 LEU 10 HG -0.20 -0.02 -0.19 -0.04 1.64 1.19 2b0fA6 LEU 10 HD13 -0.29 -0.01 0.04 -0.04 0.93 0.63 2b0fA6 LEU 10 HD23 -0.25 -0.01 -0.06 -0.04 0.89 0.52 2b0fA6 LEU 11 H -0.16 0.46 -0.26 -0.55 8.37 7.86 2b0fA6 LEU 11 HA -0.13 -0.03 0.35 -0.75 4.35 3.79 2b0fA6 LEU 11 HB2 -0.08 0.09 0.14 -0.04 1.64 1.74 2b0fA6 LEU 11 HB3 -0.08 0.26 0.19 -0.04 1.64 1.97 2b0fA6 LEU 11 HG -0.03 -0.04 -0.03 -0.04 1.64 1.50 2b0fA6 LEU 11 HD13 -0.11 0.01 -0.22 -0.04 0.93 0.56 2b0fA6 LEU 11 HD23 -0.10 -0.03 -0.05 -0.04 0.89 0.67 2b0fA6 ARG 12 H -0.10 0.35 -0.29 -0.55 8.46 7.87 2b0fA6 ARG 12 HA -0.07 0.05 0.37 -0.75 4.34 3.94 2b0fA6 ARG 12 HB2 -0.06 0.09 0.07 -0.04 1.90 1.96 2b0fA6 ARG 12 HB3 -0.04 -0.05 0.06 -0.04 1.80 1.73 2b0fA6 ARG 12 HG2 -0.04 -0.05 0.03 -0.04 1.67 1.57 2b0fA6 ARG 12 HG3 -0.06 0.31 0.15 -0.04 1.67 2.02 2b0fA6 ARG 12 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 2b0fA6 ARG 12 HD3 -0.04 -0.01 0.02 -0.04 3.22 3.15 2b0fA6 LYS 13 H -0.08 0.24 -0.34 -0.55 8.42 7.68 2b0fA6 LYS 13 HA -0.02 0.10 0.65 -0.75 4.32 4.30 2b0fA6 LYS 13 HB2 -0.08 -0.00 0.22 -0.04 1.87 1.97 2b0fA6 LYS 13 HB3 -0.01 -0.10 0.03 -0.04 1.79 1.66 2b0fA6 LYS 13 HG2 -0.07 0.21 0.06 -0.04 1.46 1.62 2b0fA6 LYS 13 HG3 -0.06 -0.08 0.01 -0.04 1.46 1.29 2b0fA6 LYS 13 HD2 -0.02 -0.05 0.00 -0.04 1.69 1.58 2b0fA6 LYS 13 HD3 -0.03 0.07 -0.13 -0.04 1.68 1.55 2b0fA6 LYS 13 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 2b0fA6 LYS 13 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 2b0fA6 ASN 14 H -0.06 0.53 0.19 -0.55 8.53 8.64 2b0fA6 ASN 14 HA 0.23 0.14 0.82 -0.75 4.76 5.20 2b0fA6 ASN 14 HB2 -0.07 0.00 0.13 -0.04 2.88 2.90 2b0fA6 ASN 14 HB3 -0.08 0.04 0.28 -0.04 2.79 2.99 2b0fA6 ASN 14 HD21 0.00 0.63 0.03 -0.04 7.03 7.66 2b0fA6 ASN 14 HD22 0.10 0.30 -0.14 -0.04 7.74 7.97 2b0fA6 ILE 15 H -0.06 0.32 -0.16 -0.55 8.25 7.80 2b0fA6 ILE 15 HA -0.07 0.32 1.11 -0.75 4.18 4.78 2b0fA6 ILE 15 HB -0.18 0.26 0.31 -0.04 1.89 2.24 2b0fA6 ILE 15 HG12 -0.11 0.05 -0.31 -0.04 1.49 1.08 2b0fA6 ILE 15 HG13 -0.08 -0.08 -0.11 -0.04 1.21 0.89 2b0fA6 ILE 15 HG23 -0.13 -0.04 -0.15 -0.04 0.93 0.56 2b0fA6 ILE 15 HD13 -0.05 0.02 -0.16 -0.04 0.88 0.65 2b0fA6 MET 16 H -0.02 0.45 0.25 -0.55 8.47 8.61 2b0fA6 MET 16 HA 0.00 0.20 0.90 -0.75 4.52 4.87 2b0fA6 MET 16 HB2 0.09 -0.04 -0.04 -0.04 2.15 2.12 2b0fA6 MET 16 HB3 0.09 -0.02 -0.02 -0.04 2.03 2.04 2b0fA6 MET 16 HG2 0.08 0.12 -0.19 -0.04 2.63 2.59 2b0fA6 MET 16 HG3 0.20 -0.00 -0.40 -0.04 2.56 2.32 2b0fA6 MET 16 HE3 0.06 -0.01 -0.03 -0.04 2.10 2.08 2b0fA6 THR 17 H 0.15 0.17 0.07 -0.55 8.28 8.11 2b0fA6 THR 17 HA 0.16 0.28 0.57 -0.75 4.39 4.65 2b0fA6 THR 17 HB 0.04 -0.13 0.02 -0.04 4.32 4.21 2b0fA6 THR 17 HG23 -0.05 0.03 -0.28 -0.04 1.22 0.88 2b0fA6 ILE 18 H 0.08 0.75 0.44 -0.55 8.25 8.97 2b0fA6 ILE 18 HA 0.04 0.12 0.87 -0.75 4.18 4.46 2b0fA6 ILE 18 HB 0.10 -0.03 0.16 -0.04 1.89 2.09 2b0fA6 ILE 18 HG12 0.05 0.16 0.06 -0.04 1.49 1.72 2b0fA6 ILE 18 HG13 0.03 -0.04 -0.07 -0.04 1.21 1.09 2b0fA6 ILE 18 HG23 0.06 -0.01 -0.23 -0.04 0.93 0.71 2b0fA6 ILE 18 HD13 0.04 0.00 -0.19 -0.04 0.88 0.69 2b0fA6 THR 19 H 0.01 0.55 0.43 -0.55 8.28 8.73 2b0fA6 THR 19 HA -0.10 0.03 0.50 -0.75 4.39 4.07 2b0fA6 THR 19 HB -0.01 -0.08 0.25 -0.04 4.32 4.44 2b0fA6 THR 19 HG23 -0.05 0.02 -0.13 -0.04 1.22 1.02 2b0fA6 THR 20 H -0.07 0.82 0.48 -0.55 8.28 8.96 2b0fA6 THR 20 HA 0.05 0.12 0.85 -0.75 4.39 4.65 2b0fA6 THR 20 HB 0.29 -0.04 0.07 -0.04 4.32 4.61 2b0fA6 THR 20 HG23 0.08 -0.00 -0.20 -0.04 1.22 1.06 2b0fA6 SER 21 H 0.08 0.37 0.19 -0.55 8.46 8.54 2b0fA6 SER 21 HA 0.03 0.03 0.40 -0.75 4.49 4.20 2b0fA6 SER 21 HB2 0.06 0.13 0.22 -0.04 3.95 4.32 2b0fA6 SER 21 HB3 0.04 -0.08 0.12 -0.04 3.93 3.97 2b0fA6 LYS 22 H 0.21 0.24 -0.15 -0.55 8.42 8.17 2b0fA6 LYS 22 HA 0.11 0.13 0.64 -0.75 4.32 4.45 2b0fA6 LYS 22 HB2 0.56 -0.03 0.00 -0.04 1.87 2.36 2b0fA6 LYS 22 HB3 0.35 -0.07 0.11 -0.04 1.79 2.14 2b0fA6 LYS 22 HG2 0.13 0.00 -0.05 -0.04 1.46 1.50 2b0fA6 LYS 22 HG3 0.15 0.10 -0.00 -0.04 1.46 1.67 2b0fA6 LYS 22 HD2 0.15 -0.07 0.03 -0.04 1.69 1.75 2b0fA6 LYS 22 HD3 0.12 0.04 0.02 -0.04 1.68 1.82 2b0fA6 LYS 22 HE2 0.25 -0.06 -0.05 -0.04 2.99 3.09 2b0fA6 LYS 22 HE3 0.12 0.04 -0.14 -0.04 2.99 2.97 2b0fA6 GLY 23 H -0.02 0.36 -0.48 -0.55 8.43 7.75 2b0fA6 GLY 23 HA2 -0.17 0.05 0.24 -0.51 4.01 3.63 2b0fA6 GLY 23 HA3 -0.33 0.17 0.88 -0.51 4.01 4.22 2b0fA6 GLU 24 H -0.38 0.12 0.16 -0.55 8.60 7.95 2b0fA6 GLU 24 HA -0.29 0.34 0.84 -0.75 4.29 4.43 2b0fA6 GLU 24 HB2 -0.18 -0.09 -0.03 -0.04 2.09 1.74 2b0fA6 GLU 24 HB3 -0.11 0.03 -0.23 -0.04 1.99 1.64 2b0fA6 GLU 24 HG2 -0.11 -0.02 -0.14 -0.04 2.34 2.03 2b0fA6 GLU 24 HG3 -0.15 -0.02 0.00 -0.04 2.34 2.13 2b0fA6 PHE 25 H -0.07 0.66 0.34 -0.55 8.34 8.72 2b0fA6 PHE 25 HA 0.05 0.15 1.04 -0.75 4.62 5.11 2b0fA6 PHE 25 HB2 0.02 0.01 0.04 -0.04 3.15 3.18 2b0fA6 PHE 25 HB3 0.05 0.01 0.16 -0.04 3.06 3.24 2b0fA6 PHE 25 HD2 0.04 0.11 -0.02 -0.04 7.28 7.36 2b0fA6 PHE 25 HE2 0.04 -0.06 -0.13 -0.04 7.38 7.19 2b0fA6 PHE 25 HZ 0.05 0.05 -0.27 -0.04 7.32 7.10 2b0fA6 THR 26 H 0.27 0.15 0.15 -0.55 8.28 8.30 2b0fA6 THR 26 HA 0.17 0.19 0.59 -0.75 4.39 4.59 2b0fA6 THR 26 HB 0.12 0.27 0.39 -0.04 4.32 5.06 2b0fA6 THR 26 HG23 0.09 0.02 -0.01 -0.04 1.22 1.28 2b0fA6 GLY 27 H 0.09 0.50 0.47 -0.55 8.43 8.95 2b0fA6 GLY 27 HA2 0.03 0.12 0.68 -0.51 4.01 4.32 2b0fA6 GLY 27 HA3 0.00 0.00 0.42 -0.51 4.01 3.93 2b0fA6 LEU 28 H -0.01 0.52 0.32 -0.55 8.37 8.65 2b0fA6 LEU 28 HA -0.08 0.19 0.72 -0.75 4.35 4.43 2b0fA6 LEU 28 HB2 -0.00 0.04 0.07 -0.04 1.64 1.71 2b0fA6 LEU 28 HB3 -0.01 -0.05 0.27 -0.04 1.64 1.80 2b0fA6 LEU 28 HG -0.07 -0.03 -0.25 -0.04 1.64 1.25 2b0fA6 LEU 28 HD13 -0.05 0.02 -0.09 -0.04 0.93 0.77 2b0fA6 LEU 28 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 2b0fA6 GLY 29 H -0.23 0.77 0.32 -0.55 8.43 8.74 2b0fA6 GLY 29 HA2 -0.46 0.01 0.65 -0.51 4.01 3.70 2b0fA6 GLY 29 HA3 -0.80 0.05 0.31 -0.51 4.01 3.06 2b0fA6 ILE 30 H -0.18 0.69 0.42 -0.55 8.25 8.63 2b0fA6 ILE 30 HA -0.03 0.15 0.70 -0.75 4.18 4.25 2b0fA6 ILE 30 HB 0.04 -0.04 0.11 -0.04 1.89 1.96 2b0fA6 ILE 30 HG12 -0.11 0.12 -0.03 -0.04 1.49 1.43 2b0fA6 ILE 30 HG13 -0.43 -0.05 -0.08 -0.04 1.21 0.61 2b0fA6 ILE 30 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.66 2b0fA6 ILE 30 HD13 -0.16 0.01 -0.22 -0.04 0.88 0.47 2b0fA6 HIS 31 H -0.13 0.33 0.20 -0.55 8.41 8.27 2b0fA6 HIS 31 HA 0.10 0.30 0.35 -0.75 4.63 4.62 2b0fA6 HIS 31 HB2 0.06 -0.02 0.08 -0.04 3.26 3.34 2b0fA6 HIS 31 HB3 0.04 0.06 -0.22 -0.04 3.20 3.03 2b0fA6 HIS 31 HD2 0.02 0.03 -0.13 -0.04 6.97 6.85 2b0fA6 HIS 31 HE1 0.06 -0.09 -0.12 -0.04 7.75 7.55 2b0fA6 ASP 32 H 0.19 0.32 0.12 -0.55 8.40 8.47 2b0fA6 ASP 32 HA 0.10 0.08 0.44 -0.75 4.63 4.49 2b0fA6 ASP 32 HB2 0.03 -0.08 0.04 -0.04 2.71 2.65 2b0fA6 ASP 32 HB3 0.08 0.15 0.10 -0.04 2.70 2.99 2b0fA6 ARG 33 H -0.01 0.14 0.47 -0.55 8.46 8.51 2b0fA6 ARG 33 HA 0.33 0.18 0.73 -0.75 4.34 4.83 2b0fA6 ARG 33 HB2 0.08 0.33 0.31 -0.04 1.90 2.58 2b0fA6 ARG 33 HB3 0.07 0.21 -0.01 -0.04 1.80 2.03 2b0fA6 ARG 33 HG2 0.03 -0.16 0.08 -0.04 1.67 1.59 2b0fA6 ARG 33 HG3 0.02 -0.06 -0.08 -0.04 1.67 1.51 2b0fA6 ARG 33 HD2 0.04 0.07 0.02 -0.04 3.22 3.31 2b0fA6 ARG 33 HD3 0.04 0.10 0.03 -0.04 3.22 3.35 2b0fA6 VAL 34 H -0.12 0.73 0.33 -0.55 8.24 8.63 2b0fA6 VAL 34 HA -0.07 0.22 0.87 -0.75 4.13 4.41 2b0fA6 VAL 34 HB -0.64 -0.06 0.26 -0.04 2.12 1.64 2b0fA6 VAL 34 HG13 0.03 -0.00 -0.18 -0.04 0.97 0.77 2b0fA6 VAL 34 HG23 -0.18 -0.03 -0.02 -0.04 0.95 0.67 2b0fA6 CYS 35 H -0.06 0.79 0.37 -0.55 8.50 9.04 2b0fA6 CYS 35 HA -0.20 0.22 0.95 -0.75 4.58 4.80 2b0fA6 CYS 35 HB2 -0.09 0.02 0.00 -0.04 2.97 2.86 2b0fA6 CYS 35 HB3 -0.16 -0.02 -0.24 -0.04 2.97 2.51 2b0fA6 VAL 36 H -0.05 0.59 0.20 -0.55 8.24 8.43 2b0fA6 VAL 36 HA 0.07 0.28 1.16 -0.75 4.13 4.88 2b0fA6 VAL 36 HB 0.07 0.01 0.15 -0.04 2.12 2.30 2b0fA6 VAL 36 HG13 0.15 -0.01 -0.13 -0.04 0.97 0.94 2b0fA6 VAL 36 HG23 0.21 0.01 -0.12 -0.04 0.95 1.01 2b0fA6 ILE 37 H 0.03 0.55 0.38 -0.55 8.25 8.66 2b0fA6 ILE 37 HA 0.01 0.20 0.70 -0.75 4.18 4.33 2b0fA6 ILE 37 HB 0.01 0.02 0.10 -0.04 1.89 1.97 2b0fA6 ILE 37 HG12 0.02 -0.01 -0.05 -0.04 1.49 1.41 2b0fA6 ILE 37 HG13 -0.01 0.08 -0.15 -0.04 1.21 1.09 2b0fA6 ILE 37 HG23 0.06 0.00 -0.23 -0.04 0.93 0.72 2b0fA6 ILE 37 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.75 2b0fA6 PRO 38 HA -0.13 0.26 0.60 -0.51 4.44 4.66 2b0fA6 PRO 38 HB2 -0.88 -0.12 -0.06 -0.04 2.28 1.17 2b0fA6 PRO 38 HB3 -0.45 0.10 0.18 -0.04 2.02 1.81 2b0fA6 PRO 38 HG2 -0.53 0.04 -0.01 -0.04 2.03 1.50 2b0fA6 PRO 38 HG3 -0.18 0.09 0.07 -0.04 2.03 1.98 2b0fA6 PRO 38 HD2 -0.24 0.09 0.13 -0.04 3.68 3.63 2b0fA6 PRO 38 HD3 -0.10 0.21 0.22 -0.04 3.65 3.94 2b0fA6 THR 39 H -0.12 0.43 0.16 -0.55 8.28 8.20 2b0fA6 THR 39 HA -0.06 0.17 0.49 -0.75 4.39 4.23 2b0fA6 THR 39 HB -0.00 -0.02 0.07 -0.04 4.32 4.33 2b0fA6 THR 39 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.07 2b0fA6 HIS 40 H -0.13 0.11 0.04 -0.55 8.41 7.88 2b0fA6 HIS 40 HA -0.03 0.15 0.41 -0.75 4.63 4.40 2b0fA6 HIS 40 HB2 -0.04 0.05 0.14 -0.04 3.26 3.38 2b0fA6 HIS 40 HB3 -0.04 0.01 0.10 -0.04 3.20 3.23 2b0fA6 HIS 40 HD2 -0.10 0.01 -0.19 -0.04 6.97 6.64 2b0fA6 HIS 40 HE1 -0.08 -0.05 0.20 -0.04 7.75 7.78 2b0fA6 ALA 41 H -0.25 0.11 -1.12 -0.55 8.40 6.59 2b0fA6 ALA 41 HA -0.04 0.08 0.42 -0.75 4.34 4.05 2b0fA6 ALA 41 HB3 -0.10 0.02 -0.08 -0.04 1.41 1.21 2b0fA6 GLN 42 H -0.01 0.25 -0.42 -0.55 8.47 7.74 2b0fA6 GLN 42 HA 0.02 0.09 0.32 -0.75 4.36 4.03 2b0fA6 GLN 42 HB2 0.06 0.09 -0.03 -0.04 2.15 2.22 2b0fA6 GLN 42 HB3 0.03 -0.00 0.13 -0.04 2.02 2.14 2b0fA6 GLN 42 HG2 0.03 0.01 -0.01 -0.04 2.40 2.38 2b0fA6 GLN 42 HG3 0.05 0.07 -0.21 -0.04 2.39 2.26 2b0fA6 GLN 42 HE21 0.04 0.01 -0.03 -0.04 6.97 6.95 2b0fA6 GLN 42 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 2b0fA6 PRO 43 HA 0.03 0.02 0.35 -0.51 4.44 4.33 2b0fA6 PRO 43 HB2 0.02 0.09 -0.09 -0.04 2.28 2.25 2b0fA6 PRO 43 HB3 0.02 0.02 -0.02 -0.04 2.02 2.00 2b0fA6 PRO 43 HG2 -0.00 0.03 -0.04 -0.04 2.03 1.98 2b0fA6 PRO 43 HG3 -0.01 0.02 -0.02 -0.04 2.03 1.98 2b0fA6 PRO 43 HD2 -0.00 0.10 0.18 -0.04 3.68 3.92 2b0fA6 PRO 43 HD3 -0.01 0.12 0.12 -0.04 3.65 3.83 2b0fA6 GLY 44 H 0.03 0.12 0.09 -0.55 8.43 8.12 2b0fA6 GLY 44 HA2 0.01 0.24 0.83 -0.51 4.01 4.59 2b0fA6 GLY 44 HA3 0.02 0.08 0.26 -0.51 4.01 3.86 2b0fA6 ASP 45 H 0.01 0.18 0.14 -0.55 8.40 8.19 2b0fA6 ASP 45 HA 0.02 0.15 0.63 -0.75 4.63 4.68 2b0fA6 ASP 45 HB2 0.01 -0.00 0.12 -0.04 2.71 2.80 2b0fA6 ASP 45 HB3 0.02 0.05 0.11 -0.04 2.70 2.83 2b0fA6 ASP 46 H 0.02 0.06 -0.14 -0.55 8.40 7.80 2b0fA6 ASP 46 HA 0.02 0.24 0.85 -0.75 4.63 4.98 2b0fA6 ASP 46 HB2 0.01 0.07 -0.11 -0.04 2.71 2.64 2b0fA6 ASP 46 HB3 0.01 -0.01 -0.11 -0.04 2.70 2.55 2b0fA6 VAL 47 H 0.02 0.47 0.18 -0.55 8.24 8.36 2b0fA6 VAL 47 HA 0.02 0.21 0.93 -0.75 4.13 4.54 2b0fA6 VAL 47 HB 0.03 0.19 0.08 -0.04 2.12 2.38 2b0fA6 VAL 47 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 2b0fA6 VAL 47 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.73 2b0fA6 LEU 48 H 0.02 0.51 0.23 -0.55 8.37 8.58 2b0fA6 LEU 48 HA 0.02 0.39 0.89 -0.75 4.35 4.89 2b0fA6 LEU 48 HB2 -0.00 0.03 0.05 -0.04 1.64 1.67 2b0fA6 LEU 48 HB3 0.00 -0.24 -0.35 -0.04 1.64 1.01 2b0fA6 LEU 48 HG 0.01 0.02 -0.36 -0.04 1.64 1.27 2b0fA6 LEU 48 HD13 0.01 -0.04 -0.22 -0.04 0.93 0.64 2b0fA6 LEU 48 HD23 -0.00 0.05 -0.09 -0.04 0.89 0.81 2b0fA6 VAL 49 H 0.02 0.89 0.16 -0.55 8.24 8.76 2b0fA6 VAL 49 HA 0.04 0.20 1.10 -0.75 4.13 4.71 2b0fA6 VAL 49 HB 0.04 -0.01 0.21 -0.04 2.12 2.32 2b0fA6 VAL 49 HG13 0.07 0.01 -0.10 -0.04 0.97 0.92 2b0fA6 VAL 49 HG23 0.06 0.01 -0.12 -0.04 0.95 0.87 2b0fA6 ASN 50 H 0.01 0.21 -0.03 -0.55 8.53 8.18 2b0fA6 ASN 50 HA -0.01 0.00 0.24 -0.75 4.76 4.24 2b0fA6 ASN 50 HB2 0.05 -0.00 -0.07 -0.04 2.88 2.82 2b0fA6 ASN 50 HB3 0.03 0.17 0.11 -0.04 2.79 3.07 2b0fA6 ASN 50 HD21 -0.02 -0.04 0.02 -0.04 7.03 6.95 2b0fA6 ASN 50 HD22 -0.02 0.02 0.00 -0.04 7.74 7.70 2b0fA6 GLY 51 H 0.00 -0.01 -0.60 -0.55 8.43 7.27 2b0fA6 GLY 51 HA2 -0.00 0.01 0.23 -0.51 4.01 3.74 2b0fA6 GLY 51 HA3 0.00 0.25 0.76 -0.51 4.01 4.51 2b0fA6 GLN 52 H 0.01 0.38 -0.24 -0.55 8.47 8.07 2b0fA6 GLN 52 HA 0.01 0.09 0.50 -0.75 4.36 4.20 2b0fA6 GLN 52 HB2 0.01 0.04 0.06 -0.04 2.15 2.22 2b0fA6 GLN 52 HB3 0.02 0.02 0.16 -0.04 2.02 2.18 2b0fA6 GLN 52 HG2 0.02 0.04 -0.49 -0.04 2.40 1.92 2b0fA6 GLN 52 HG3 0.01 0.01 -0.04 -0.04 2.39 2.34 2b0fA6 GLN 52 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 2b0fA6 GLN 52 HE22 0.01 0.04 -0.09 -0.04 7.69 7.61 2b0fA6 LYS 53 H 0.01 0.17 0.21 -0.55 8.42 8.26 2b0fA6 LYS 53 HA 0.01 0.21 0.68 -0.75 4.32 4.47 2b0fA6 LYS 53 HB2 0.01 0.02 -0.10 -0.04 1.87 1.77 2b0fA6 LYS 53 HB3 0.01 0.00 -0.01 -0.04 1.79 1.75 2b0fA6 LYS 53 HG2 0.01 -0.01 0.15 -0.04 1.46 1.57 2b0fA6 LYS 53 HG3 0.01 -0.02 0.09 -0.04 1.46 1.50 2b0fA6 LYS 53 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.61 2b0fA6 LYS 53 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 2b0fA6 LYS 53 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2b0fA6 LYS 53 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2b0fA6 ILE 54 H 0.02 0.95 0.47 -0.55 8.25 9.14 2b0fA6 ILE 54 HA 0.02 0.14 0.90 -0.75 4.18 4.49 2b0fA6 ILE 54 HB 0.03 0.02 -0.12 -0.04 1.89 1.78 2b0fA6 ILE 54 HG12 0.04 0.05 -0.03 -0.04 1.49 1.50 2b0fA6 ILE 54 HG13 0.03 0.01 0.14 -0.04 1.21 1.34 2b0fA6 ILE 54 HG23 0.04 0.00 -0.13 -0.04 0.93 0.80 2b0fA6 ILE 54 HD13 0.05 0.04 -0.12 -0.04 0.88 0.82 2b0fA6 ARG 55 H 0.02 0.15 0.20 -0.55 8.46 8.28 2b0fA6 ARG 55 HA 0.02 0.21 1.10 -0.75 4.34 4.91 2b0fA6 ARG 55 HB2 0.02 -0.06 0.12 -0.04 1.90 1.93 2b0fA6 ARG 55 HB3 0.02 0.16 0.09 -0.04 1.80 2.02 2b0fA6 ARG 55 HG2 0.01 0.00 -0.00 -0.04 1.67 1.64 2b0fA6 ARG 55 HG3 0.01 0.02 -0.05 -0.04 1.67 1.62 2b0fA6 ARG 55 HD2 0.02 -0.21 -0.19 -0.04 3.22 2.80 2b0fA6 ARG 55 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 2b0fA6 VAL 56 H 0.02 0.89 0.36 -0.55 8.24 8.96 2b0fA6 VAL 56 HA 0.03 -0.01 0.73 -0.75 4.13 4.13 2b0fA6 VAL 56 HB 0.03 0.01 -0.04 -0.04 2.12 2.07 2b0fA6 VAL 56 HG13 0.02 0.05 -0.02 -0.04 0.97 0.99 2b0fA6 VAL 56 HG23 0.03 -0.06 -0.30 -0.04 0.95 0.58 2b0fA6 LYS 57 H 0.03 0.79 0.44 -0.55 8.42 9.12 2b0fA6 LYS 57 HA 0.03 0.10 0.67 -0.75 4.32 4.36 2b0fA6 LYS 57 HB2 0.03 -0.04 -0.06 -0.04 1.87 1.76 2b0fA6 LYS 57 HB3 0.03 0.07 0.06 -0.04 1.79 1.92 2b0fA6 LYS 57 HG2 0.03 -0.04 -0.05 -0.04 1.46 1.36 2b0fA6 LYS 57 HG3 0.03 -0.02 -0.17 -0.04 1.46 1.26 2b0fA6 LYS 57 HD2 0.02 -0.04 0.00 -0.04 1.69 1.64 2b0fA6 LYS 57 HD3 0.02 0.04 0.11 -0.04 1.68 1.82 2b0fA6 LYS 57 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 2b0fA6 LYS 57 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.92 2b0fA6 ASP 58 H 0.04 0.43 0.20 -0.55 8.40 8.51 2b0fA6 ASP 58 HA 0.04 0.11 0.56 -0.75 4.63 4.59 2b0fA6 ASP 58 HB2 0.04 0.12 -0.20 -0.04 2.71 2.63 2b0fA6 ASP 58 HB3 0.05 -0.07 0.01 -0.04 2.70 2.65 2b0fA6 LYS 59 H 0.05 0.23 0.07 -0.55 8.42 8.22 2b0fA6 LYS 59 HA 0.06 0.33 1.13 -0.75 4.32 5.08 2b0fA6 LYS 59 HB2 0.02 0.00 -0.09 -0.04 1.87 1.76 2b0fA6 LYS 59 HB3 0.03 0.02 -0.09 -0.04 1.79 1.70 2b0fA6 LYS 59 HG2 0.02 -0.03 0.05 -0.04 1.46 1.46 2b0fA6 LYS 59 HG3 0.01 -0.01 0.04 -0.04 1.46 1.45 2b0fA6 LYS 59 HD2 0.01 0.00 -0.19 -0.04 1.69 1.47 2b0fA6 LYS 59 HD3 0.02 0.08 -0.23 -0.04 1.68 1.50 2b0fA6 LYS 59 HE2 -0.00 -0.01 -0.08 -0.04 2.99 2.86 2b0fA6 LYS 59 HE3 0.01 0.02 -0.20 -0.04 2.99 2.77 2b0fA6 TYR 60 H 0.13 0.67 0.23 -0.55 8.29 8.77 2b0fA6 TYR 60 HA -0.01 0.17 0.99 -0.75 4.56 4.96 2b0fA6 TYR 60 HB2 0.00 -0.00 -0.07 -0.04 3.06 2.95 2b0fA6 TYR 60 HB3 -0.01 -0.05 0.13 -0.04 2.98 3.01 2b0fA6 TYR 60 HD2 -0.03 -0.05 -0.20 -0.04 7.15 6.84 2b0fA6 TYR 60 HE2 -0.03 -0.02 -0.03 -0.04 6.85 6.73 2b0fA6 LYS 61 H -0.37 0.21 0.14 -0.55 8.42 7.84 2b0fA6 LYS 61 HA -0.07 0.16 0.84 -0.75 4.32 4.49 2b0fA6 LYS 61 HB2 -0.21 0.00 0.15 -0.04 1.87 1.76 2b0fA6 LYS 61 HB3 -0.11 -0.00 -0.02 -0.04 1.79 1.62 2b0fA6 LYS 61 HG2 -0.06 0.01 -0.06 -0.04 1.46 1.31 2b0fA6 LYS 61 HG3 -0.10 0.00 -0.06 -0.04 1.46 1.27 2b0fA6 LYS 61 HD2 -0.09 0.01 -0.00 -0.04 1.69 1.57 2b0fA6 LYS 61 HD3 -0.06 -0.03 -0.02 -0.04 1.68 1.52 2b0fA6 LYS 61 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 2b0fA6 LYS 61 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.89 2b0fA6 LEU 62 H -0.04 0.92 0.43 -0.55 8.37 9.13 2b0fA6 LEU 62 HA 0.01 0.11 0.72 -0.75 4.35 4.44 2b0fA6 LEU 62 HB2 -0.08 -0.11 0.17 -0.04 1.64 1.58 2b0fA6 LEU 62 HB3 -0.18 0.06 0.00 -0.04 1.64 1.48 2b0fA6 LEU 62 HG 0.03 0.01 -0.08 -0.04 1.64 1.56 2b0fA6 LEU 62 HD13 -0.26 -0.01 -0.09 -0.04 0.93 0.53 2b0fA6 LEU 62 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 2b0fA6 VAL 63 H -0.06 0.26 0.24 -0.55 8.24 8.12 2b0fA6 VAL 63 HA -0.09 -0.20 1.03 -0.75 4.13 4.11 2b0fA6 VAL 63 HB -0.06 0.32 0.09 -0.04 2.12 2.43 2b0fA6 VAL 63 HG13 -0.08 -0.03 -0.16 -0.04 0.97 0.66 2b0fA6 VAL 63 HG23 -0.05 0.03 -0.08 -0.04 0.95 0.80 2b0fA6 ASP 64 H -0.06 0.92 0.13 -0.55 8.40 8.85 2b0fA6 ASP 64 HA -0.09 0.17 0.53 -0.75 4.63 4.48 2b0fA6 ASP 64 HB2 -0.04 0.08 -0.13 -0.04 2.71 2.58 2b0fA6 ASP 64 HB3 -0.02 -0.08 0.01 -0.04 2.70 2.57 2b0fA6 PRO 65 HA 0.03 0.12 0.38 -0.51 4.44 4.47 2b0fA6 PRO 65 HB2 0.05 0.05 -0.03 -0.04 2.28 2.30 2b0fA6 PRO 65 HB3 0.07 0.07 0.13 -0.04 2.02 2.24 2b0fA6 PRO 65 HG2 0.08 -0.01 0.07 -0.04 2.03 2.13 2b0fA6 PRO 65 HG3 0.14 0.08 0.08 -0.04 2.03 2.29 2b0fA6 PRO 65 HD2 0.06 0.04 0.24 -0.04 3.68 3.98 2b0fA6 PRO 65 HD3 0.10 0.22 0.20 -0.04 3.65 4.13 2b0fA6 GLU 66 H 0.02 0.02 -0.53 -0.55 8.60 7.55 2b0fA6 GLU 66 HA 0.01 0.24 0.72 -0.75 4.29 4.50 2b0fA6 GLU 66 HB2 0.02 -0.01 0.02 -0.04 2.09 2.07 2b0fA6 GLU 66 HB3 0.01 -0.06 0.04 -0.04 1.99 1.94 2b0fA6 GLU 66 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 2b0fA6 GLU 66 HG3 0.01 0.02 0.13 -0.04 2.34 2.46 2b0fA6 ASN 67 H 0.00 0.43 -0.56 -0.55 8.53 7.86 2b0fA6 ASN 67 HA -0.01 0.05 0.26 -0.75 4.76 4.30 2b0fA6 ASN 67 HB2 -0.01 0.23 0.13 -0.04 2.88 3.20 2b0fA6 ASN 67 HB3 -0.01 -0.05 0.18 -0.04 2.79 2.87 2b0fA6 ASN 67 HD21 0.00 -0.02 -0.06 -0.04 7.03 6.91 2b0fA6 ASN 67 HD22 -0.00 0.02 -0.10 -0.04 7.74 7.62 2b0fA6 ILE 68 H -0.01 -0.08 -0.43 -0.55 8.25 7.18 2b0fA6 ILE 68 HA -0.02 0.24 0.70 -0.75 4.18 4.34 2b0fA6 ILE 68 HB -0.01 -0.11 -0.04 -0.04 1.89 1.68 2b0fA6 ILE 68 HG12 -0.00 -0.03 -0.25 -0.04 1.49 1.17 2b0fA6 ILE 68 HG13 -0.00 -0.03 -0.08 -0.04 1.21 1.06 2b0fA6 ILE 68 HG23 -0.02 0.03 -0.04 -0.04 0.93 0.85 2b0fA6 ILE 68 HD13 -0.01 0.04 -0.14 -0.04 0.88 0.73 2b0fA6 ASN 69 H -0.03 0.35 0.24 -0.55 8.53 8.54 2b0fA6 ASN 69 HA -0.05 0.05 0.61 -0.75 4.76 4.63 2b0fA6 ASN 69 HB2 -0.03 0.10 0.15 -0.04 2.88 3.06 2b0fA6 ASN 69 HB3 -0.03 0.07 0.23 -0.04 2.79 3.01 2b0fA6 ASN 69 HD21 -0.02 0.09 -0.09 -0.04 7.03 6.96 2b0fA6 ASN 69 HD22 -0.00 -0.06 -0.05 -0.04 7.74 7.58 2b0fA6 LEU 70 H -0.06 0.15 0.43 -0.55 8.37 8.34 2b0fA6 LEU 70 HA -0.06 0.27 0.87 -0.75 4.35 4.67 2b0fA6 LEU 70 HB2 -0.16 -0.20 -0.35 -0.04 1.64 0.89 2b0fA6 LEU 70 HB3 -0.14 0.06 -0.11 -0.04 1.64 1.41 2b0fA6 LEU 70 HG -0.48 0.02 -0.14 -0.04 1.64 0.99 2b0fA6 LEU 70 HD13 -0.09 0.05 0.05 -0.04 0.93 0.90 2b0fA6 LEU 70 HD23 -0.31 0.02 -0.26 -0.04 0.89 0.30 2b0fA6 GLU 71 H -0.05 0.09 0.32 -0.55 8.60 8.41 2b0fA6 GLU 71 HA -0.01 -0.01 0.35 -0.75 4.29 3.87 2b0fA6 GLU 71 HB2 0.01 -0.00 -0.32 -0.04 2.09 1.74 2b0fA6 GLU 71 HB3 0.03 0.26 0.34 -0.04 1.99 2.57 2b0fA6 GLU 71 HG2 0.13 0.07 0.05 -0.04 2.34 2.55 2b0fA6 GLU 71 HG3 0.11 -0.14 0.28 -0.04 2.34 2.55 2b0fA6 LEU 72 H -0.05 0.28 0.08 -0.55 8.37 8.13 2b0fA6 LEU 72 HA -0.01 0.20 0.97 -0.75 4.35 4.76 2b0fA6 LEU 72 HB2 -0.03 -0.04 0.01 -0.04 1.64 1.54 2b0fA6 LEU 72 HB3 0.05 0.04 -0.09 -0.04 1.64 1.61 2b0fA6 LEU 72 HG 0.11 0.02 -0.17 -0.04 1.64 1.56 2b0fA6 LEU 72 HD13 0.06 0.03 -0.19 -0.04 0.93 0.78 2b0fA6 LEU 72 HD23 -0.01 -0.02 -0.36 -0.04 0.89 0.46 2b0fA6 THR 73 H 0.00 0.75 0.28 -0.55 8.28 8.77 2b0fA6 THR 73 HA 0.00 0.14 0.97 -0.75 4.39 4.75 2b0fA6 THR 73 HB -0.01 0.04 -0.01 -0.04 4.32 4.30 2b0fA6 THR 73 HG23 0.01 -0.01 -0.31 -0.04 1.22 0.86 2b0fA6 VAL 74 H 0.08 0.93 0.29 -0.55 8.24 8.98 2b0fA6 VAL 74 HA 0.10 0.14 0.79 -0.75 4.13 4.41 2b0fA6 VAL 74 HB 0.15 -0.07 0.30 -0.04 2.12 2.46 2b0fA6 VAL 74 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.90 2b0fA6 VAL 74 HG23 0.05 0.01 -0.02 -0.04 0.95 0.95 2b0fA6 LEU 75 H 0.04 0.79 0.41 -0.55 8.37 9.07 2b0fA6 LEU 75 HA 0.04 0.07 0.81 -0.75 4.35 4.52 2b0fA6 LEU 75 HB2 0.02 0.01 -0.01 -0.04 1.64 1.62 2b0fA6 LEU 75 HB3 0.01 -0.00 0.18 -0.04 1.64 1.78 2b0fA6 LEU 75 HG 0.03 -0.02 -0.25 -0.04 1.64 1.35 2b0fA6 LEU 75 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 2b0fA6 LEU 75 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 2b0fA6 THR 76 H 0.04 0.63 0.35 -0.55 8.28 8.75 2b0fA6 THR 76 HA 0.01 0.24 0.93 -0.75 4.39 4.82 2b0fA6 THR 76 HB 0.04 -0.04 0.37 -0.04 4.32 4.66 2b0fA6 THR 76 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.12 2b0fA6 LEU 77 H 0.05 0.62 0.31 -0.55 8.37 8.79 2b0fA6 LEU 77 HA 0.04 0.01 0.67 -0.75 4.35 4.32 2b0fA6 LEU 77 HB2 0.11 0.05 -0.01 -0.04 1.64 1.75 2b0fA6 LEU 77 HB3 0.07 0.04 -0.10 -0.04 1.64 1.61 2b0fA6 LEU 77 HG 0.04 0.03 -0.17 -0.04 1.64 1.50 2b0fA6 LEU 77 HD13 0.07 0.00 -0.15 -0.04 0.93 0.81 2b0fA6 LEU 77 HD23 0.04 -0.02 -0.29 -0.04 0.89 0.58 2b0fA6 ASP 78 H 0.04 0.59 0.23 -0.55 8.40 8.71 2b0fA6 ASP 78 HA 0.03 0.07 0.69 -0.75 4.63 4.67 2b0fA6 ASP 78 HB2 0.02 0.02 0.07 -0.04 2.71 2.79 2b0fA6 ASP 78 HB3 0.02 -0.03 0.26 -0.04 2.70 2.92 2b0fA6 ARG 79 H 0.04 0.38 0.16 -0.55 8.46 8.49 2b0fA6 ARG 79 HA -0.00 0.10 0.85 -0.75 4.34 4.54 2b0fA6 ARG 79 HB2 0.09 -0.03 -0.22 -0.04 1.90 1.70 2b0fA6 ARG 79 HB3 0.09 -0.01 0.06 -0.04 1.80 1.90 2b0fA6 ARG 79 HG2 -0.27 -0.02 -0.04 -0.04 1.67 1.30 2b0fA6 ARG 79 HG3 -0.16 0.15 -0.40 -0.04 1.67 1.23 2b0fA6 ARG 79 HD2 -0.08 -0.19 0.08 -0.04 3.22 2.98 2b0fA6 ARG 79 HD3 -0.07 -0.02 -0.02 -0.04 3.22 3.07 2b0fA6 ASN 80 H -0.03 0.13 0.07 -0.55 8.53 8.15 2b0fA6 ASN 80 HA -0.01 0.12 0.59 -0.75 4.76 4.71 2b0fA6 ASN 80 HB2 -0.01 0.02 0.06 -0.04 2.88 2.90 2b0fA6 ASN 80 HB3 -0.03 -0.06 0.14 -0.04 2.79 2.81 2b0fA6 ASN 80 HD21 -0.03 0.01 -0.25 -0.04 7.03 6.72 2b0fA6 ASN 80 HD22 -0.02 -0.01 -0.09 -0.04 7.74 7.58 2b0fA6 GLU 81 H -0.08 0.02 0.05 -0.55 8.60 8.05 2b0fA6 GLU 81 HA -0.07 0.01 0.48 -0.75 4.29 3.96 2b0fA6 GLU 81 HB2 -0.17 -0.00 0.11 -0.04 2.09 1.99 2b0fA6 GLU 81 HB3 -0.13 0.09 -0.00 -0.04 1.99 1.91 2b0fA6 GLU 81 HG2 -0.06 0.02 0.03 -0.04 2.34 2.29 2b0fA6 GLU 81 HG3 -0.06 -0.09 0.09 -0.04 2.34 2.23 2b0fA6 LYS 82 H -0.06 0.04 0.22 -0.55 8.42 8.06 2b0fA6 LYS 82 HA -0.07 0.53 0.51 -0.75 4.32 4.53 2b0fA6 LYS 82 HB2 0.07 -0.13 0.19 -0.04 1.87 1.96 2b0fA6 LYS 82 HB3 0.02 0.01 0.17 -0.04 1.79 1.95 2b0fA6 LYS 82 HG2 0.00 0.00 0.12 -0.04 1.46 1.54 2b0fA6 LYS 82 HG3 -0.00 0.00 -0.04 -0.04 1.46 1.38 2b0fA6 LYS 82 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 2b0fA6 LYS 82 HD3 0.06 0.03 -0.01 -0.04 1.68 1.72 2b0fA6 LYS 82 HE2 0.08 -0.06 0.11 -0.04 2.99 3.08 2b0fA6 LYS 82 HE3 0.04 0.04 0.06 -0.04 2.99 3.09 2b0fA6 PHE 83 H 0.14 0.36 0.05 -0.55 8.34 8.33 2b0fA6 PHE 83 HA -0.01 0.18 0.53 -0.75 4.62 4.57 2b0fA6 PHE 83 HB2 -0.01 -0.21 -0.39 -0.04 3.15 2.50 2b0fA6 PHE 83 HB3 -0.01 0.12 -0.20 -0.04 3.06 2.92 2b0fA6 PHE 83 HD2 -0.03 0.04 -0.21 -0.04 7.28 7.04 2b0fA6 PHE 83 HE2 -0.02 -0.01 -0.12 -0.04 7.38 7.20 2b0fA6 PHE 83 HZ -0.01 -0.04 -0.11 -0.04 7.32 7.12 2b0fA6 ARG 84 H 0.12 0.18 -0.00 -0.55 8.46 8.21 2b0fA6 ARG 84 HA 0.08 -0.01 0.35 -0.75 4.34 4.00 2b0fA6 ARG 84 HB2 0.04 0.05 0.07 -0.04 1.90 2.02 2b0fA6 ARG 84 HB3 0.05 0.01 0.05 -0.04 1.80 1.87 2b0fA6 ARG 84 HG2 0.06 0.01 -0.07 -0.04 1.67 1.62 2b0fA6 ARG 84 HG3 0.11 0.03 -0.29 -0.04 1.67 1.47 2b0fA6 ARG 84 HD2 0.04 0.03 -0.00 -0.04 3.22 3.24 2b0fA6 ARG 84 HD3 0.06 -0.00 -0.02 -0.04 3.22 3.22 2b0fA6 ASP 85 H 0.10 0.08 0.20 -0.55 8.40 8.23 2b0fA6 ASP 85 HA 0.16 0.23 0.65 -0.75 4.63 4.92 2b0fA6 ASP 85 HB2 0.06 0.01 0.28 -0.04 2.71 3.02 2b0fA6 ASP 85 HB3 0.05 -0.05 0.17 -0.04 2.70 2.82 2b0fA6 ILE 86 H 0.13 0.94 0.49 -0.55 8.25 9.26 2b0fA6 ILE 86 HA 0.45 0.08 0.69 -0.75 4.18 4.65 2b0fA6 ILE 86 HB 0.28 -0.11 0.20 -0.04 1.89 2.21 2b0fA6 ILE 86 HG12 0.05 0.37 0.29 -0.04 1.49 2.16 2b0fA6 ILE 86 HG13 0.05 -0.15 -0.04 -0.04 1.21 1.03 2b0fA6 ILE 86 HG23 0.02 0.08 -0.03 -0.04 0.93 0.96 2b0fA6 ILE 86 HD13 -0.05 -0.02 0.00 -0.04 0.88 0.78 2b0fA6 ARG 87 H 0.06 0.17 -0.62 -0.55 8.46 7.52 2b0fA6 ARG 87 HA -0.04 0.11 0.38 -0.75 4.34 4.03 2b0fA6 ARG 87 HB2 -0.06 0.02 -0.02 -0.04 1.90 1.80 2b0fA6 ARG 87 HB3 -0.06 0.07 0.04 -0.04 1.80 1.80 2b0fA6 ARG 87 HG2 -0.01 0.02 -0.11 -0.04 1.67 1.52 2b0fA6 ARG 87 HG3 0.00 -0.05 -0.06 -0.04 1.67 1.52 2b0fA6 ARG 87 HD2 -0.47 -0.08 -0.04 -0.04 3.22 2.58 2b0fA6 ARG 87 HD3 -0.15 0.02 -0.01 -0.04 3.22 3.04 2b0fA6 GLY 88 H -0.08 0.13 -0.20 -0.55 8.43 7.73 2b0fA6 GLY 88 HA2 -0.12 0.14 0.52 -0.51 4.01 4.05 2b0fA6 GLY 88 HA3 -0.25 0.01 0.28 -0.51 4.01 3.54 2b0fA6 PHE 89 H 0.02 0.13 -0.51 -0.55 8.34 7.43 2b0fA6 PHE 89 HA -0.01 0.20 0.50 -0.75 4.62 4.55 2b0fA6 PHE 89 HB2 0.07 0.20 0.05 -0.04 3.15 3.43 2b0fA6 PHE 89 HB3 0.22 -0.10 -0.02 -0.04 3.06 3.12 2b0fA6 PHE 89 HD2 0.07 -0.05 0.06 -0.04 7.28 7.33 2b0fA6 PHE 89 HE2 0.11 0.01 -0.02 -0.04 7.38 7.44 2b0fA6 PHE 89 HZ 0.09 -0.00 -0.02 -0.04 7.32 7.34 2b0fA6 ILE 90 H 0.03 0.13 -0.49 -0.55 8.25 7.37 2b0fA6 ILE 90 HA -0.02 0.01 0.71 -0.75 4.18 4.13 2b0fA6 ILE 90 HB -0.07 0.11 0.09 -0.04 1.89 1.99 2b0fA6 ILE 90 HG12 -0.14 -0.01 -0.04 -0.04 1.49 1.25 2b0fA6 ILE 90 HG13 -0.07 0.10 0.09 -0.04 1.21 1.29 2b0fA6 ILE 90 HG23 -0.04 -0.03 -0.20 -0.04 0.93 0.61 2b0fA6 ILE 90 HD13 -0.57 -0.03 -0.07 -0.04 0.88 0.17 2b0fA6 SER 91 H -0.07 0.40 0.28 -0.55 8.46 8.52 2b0fA6 SER 91 HA -0.07 0.15 0.82 -0.75 4.49 4.63 2b0fA6 SER 91 HB2 -0.19 0.07 0.16 -0.04 3.95 3.94 2b0fA6 SER 91 HB3 -0.13 0.18 0.15 -0.04 3.93 4.10 2b0fA6 GLU 92 H -0.05 0.29 0.22 -0.55 8.60 8.52 2b0fA6 GLU 92 HA -0.04 -0.29 0.48 -0.75 4.29 3.69 2b0fA6 GLU 92 HB2 -0.05 -0.00 0.00 -0.04 2.09 2.00 2b0fA6 GLU 92 HB3 -0.04 0.04 0.04 -0.04 1.99 1.99 2b0fA6 GLU 92 HG2 -0.05 0.06 0.17 -0.04 2.34 2.48 2b0fA6 GLU 92 HG3 -0.04 0.00 -0.03 -0.04 2.34 2.23 2b0fA6 ASP 93 H -0.04 0.16 -0.18 -0.55 8.40 7.79 2b0fA6 ASP 93 HA -0.01 0.16 0.68 -0.75 4.63 4.71 2b0fA6 ASP 93 HB2 -0.02 0.03 -0.10 -0.04 2.71 2.58 2b0fA6 ASP 93 HB3 -0.01 0.05 -0.10 -0.04 2.70 2.59 2b0fA6 LEU 94 H 0.05 0.05 0.03 -0.55 8.37 7.96 2b0fA6 LEU 94 HA 0.07 0.19 0.28 -0.75 4.35 4.14 2b0fA6 LEU 94 HB2 0.12 -0.21 0.15 -0.04 1.64 1.66 2b0fA6 LEU 94 HB3 0.29 0.07 -0.07 -0.04 1.64 1.88 2b0fA6 LEU 94 HG 0.11 -0.05 0.02 -0.04 1.64 1.68 2b0fA6 LEU 94 HD13 0.12 0.00 -0.07 -0.04 0.93 0.94 2b0fA6 LEU 94 HD23 0.23 0.03 -0.11 -0.04 0.89 1.00 2b0fA6 GLU 95 H 0.09 0.03 0.01 -0.55 8.60 8.18 2b0fA6 GLU 95 HA 0.08 -0.05 0.29 -0.75 4.29 3.86 2b0fA6 GLU 95 HB2 0.03 0.01 0.06 -0.04 2.09 2.15 2b0fA6 GLU 95 HB3 0.03 -0.04 0.00 -0.04 1.99 1.94 2b0fA6 GLU 95 HG2 0.00 -0.10 -0.61 -0.04 2.34 1.59 2b0fA6 GLU 95 HG3 -0.00 0.16 0.01 -0.04 2.34 2.47 2b0fA6 GLY 96 H 0.17 0.07 -0.27 -0.55 8.43 7.86 2b0fA6 GLY 96 HA2 0.18 0.06 0.59 -0.51 4.01 4.33 2b0fA6 GLY 96 HA3 0.63 0.12 0.16 -0.51 4.01 4.41 2b0fA6 VAL 97 H 0.06 0.17 0.05 -0.55 8.24 7.97 2b0fA6 VAL 97 HA -0.01 0.13 0.46 -0.75 4.13 3.96 2b0fA6 VAL 97 HB 0.01 -0.00 0.09 -0.04 2.12 2.17 2b0fA6 VAL 97 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 2b0fA6 VAL 97 HG23 0.02 0.01 0.04 -0.04 0.95 0.97 2b0fA6 ASP 98 H 0.03 0.06 -0.18 -0.55 8.40 7.76 2b0fA6 ASP 98 HA -0.08 0.43 0.80 -0.75 4.63 5.03 2b0fA6 ASP 98 HB2 -0.03 -0.01 -0.17 -0.04 2.71 2.46 2b0fA6 ASP 98 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.65 2b0fA6 ALA 99 H -0.15 0.64 0.27 -0.55 8.40 8.62 2b0fA6 ALA 99 HA 0.03 0.12 0.77 -0.75 4.34 4.50 2b0fA6 ALA 99 HB3 -0.27 0.03 -0.24 -0.04 1.41 0.89 2b0fA6 THR 100 H 0.01 0.86 0.37 -0.55 8.28 8.97 2b0fA6 THR 100 HA -0.14 -0.11 1.05 -0.75 4.39 4.44 2b0fA6 THR 100 HB 0.01 0.09 0.01 -0.04 4.32 4.39 2b0fA6 THR 100 HG23 -0.05 -0.00 -0.41 -0.04 1.22 0.72 2b0fA6 LEU 101 H -0.15 0.83 0.29 -0.55 8.37 8.79 2b0fA6 LEU 101 HA -0.04 0.28 0.94 -0.75 4.35 4.77 2b0fA6 LEU 101 HB2 -0.22 -0.05 -0.06 -0.04 1.64 1.27 2b0fA6 LEU 101 HB3 -0.16 0.05 0.17 -0.04 1.64 1.66 2b0fA6 LEU 101 HG -0.04 -0.02 -0.35 -0.04 1.64 1.19 2b0fA6 LEU 101 HD13 0.06 0.00 -0.38 -0.04 0.93 0.58 2b0fA6 LEU 101 HD23 -0.09 0.00 -0.09 -0.04 0.89 0.67 2b0fA6 VAL 102 H 0.01 0.89 0.31 -0.55 8.24 8.90 2b0fA6 VAL 102 HA -0.01 0.21 0.94 -0.75 4.13 4.52 2b0fA6 VAL 102 HB 0.02 -0.02 0.20 -0.04 2.12 2.28 2b0fA6 VAL 102 HG13 0.01 0.00 -0.24 -0.04 0.97 0.71 2b0fA6 VAL 102 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80 2b0fA6 VAL 103 H 0.01 0.91 0.24 -0.55 8.24 8.85 2b0fA6 VAL 103 HA 0.12 0.11 1.00 -0.75 4.13 4.61 2b0fA6 VAL 103 HB 0.06 -0.03 0.15 -0.04 2.12 2.26 2b0fA6 VAL 103 HG13 0.26 0.01 -0.09 -0.04 0.97 1.11 2b0fA6 VAL 103 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.77 2b0fA6 HIS 104 H 0.18 0.23 0.00 -0.55 8.41 8.29 2b0fA6 HIS 104 HA 0.07 0.08 0.98 -0.75 4.63 5.01 2b0fA6 HIS 104 HB2 0.03 -0.01 -0.10 -0.04 3.26 3.14 2b0fA6 HIS 104 HB3 0.04 0.01 0.08 -0.04 3.20 3.28 2b0fA6 HIS 104 HD2 0.03 -0.07 -0.25 -0.04 6.97 6.63 2b0fA6 HIS 104 HE1 0.01 0.02 -0.04 -0.04 7.75 7.70 2b0fA6 SER 105 H 0.00 0.83 0.06 -0.55 8.46 8.81 2b0fA6 SER 105 HA -0.03 0.15 0.47 -0.75 4.49 4.34 2b0fA6 SER 105 HB2 0.01 0.21 0.38 -0.04 3.95 4.51 2b0fA6 SER 105 HB3 0.19 -0.05 -0.01 -0.04 3.93 4.02 2b0fA6 ASN 106 H -0.17 0.57 0.27 -0.55 8.53 8.65 2b0fA6 ASN 106 HA -0.12 0.17 0.59 -0.75 4.76 4.64 2b0fA6 ASN 106 HB2 -0.12 0.07 0.14 -0.04 2.88 2.93 2b0fA6 ASN 106 HB3 -0.17 -0.12 0.18 -0.04 2.79 2.64 2b0fA6 ASN 106 HD21 -0.10 0.03 -0.15 -0.04 7.03 6.77 2b0fA6 ASN 106 HD22 -0.09 0.05 -0.02 -0.04 7.74 7.64 2b0fA6 ASN 107 H -0.07 -0.03 -0.20 -0.55 8.53 7.69 2b0fA6 ASN 107 HA -0.19 0.16 0.64 -0.75 4.76 4.62 2b0fA6 ASN 107 HB2 -0.07 0.01 0.11 -0.04 2.88 2.89 2b0fA6 ASN 107 HB3 -0.05 -0.08 0.16 -0.04 2.79 2.78 2b0fA6 ASN 107 HD21 -0.02 -0.01 0.05 -0.04 7.03 7.01 2b0fA6 ASN 107 HD22 -0.16 0.00 -0.06 -0.04 7.74 7.48 2b0fA6 PHE 108 H 0.06 0.05 -0.03 -0.55 8.34 7.86 2b0fA6 PHE 108 HA -0.01 0.21 0.85 -0.75 4.62 4.93 2b0fA6 PHE 108 HB2 0.03 -0.07 0.06 -0.04 3.15 3.13 2b0fA6 PHE 108 HB3 0.02 0.03 -0.05 -0.04 3.06 3.02 2b0fA6 PHE 108 HD2 0.03 0.01 -0.04 -0.04 7.28 7.25 2b0fA6 PHE 108 HE2 0.03 0.00 -0.08 -0.04 7.38 7.30 2b0fA6 PHE 108 HZ 0.04 0.01 -0.06 -0.04 7.32 7.26 2b0fA6 THR 109 H 0.10 0.24 0.04 -0.55 8.28 8.11 2b0fA6 THR 109 HA -0.11 0.09 0.87 -0.75 4.39 4.48 2b0fA6 THR 109 HB -0.02 0.02 -0.02 -0.04 4.32 4.26 2b0fA6 THR 109 HG23 -0.13 0.02 -0.15 -0.04 1.22 0.93 2b0fA6 ASN 110 H 0.14 0.17 0.26 -0.55 8.53 8.55 2b0fA6 ASN 110 HA 0.16 0.01 0.22 -0.75 4.76 4.40 2b0fA6 ASN 110 HB2 0.08 0.23 -0.02 -0.04 2.88 3.13 2b0fA6 ASN 110 HB3 0.07 -0.04 0.20 -0.04 2.79 2.98 2b0fA6 ASN 110 HD21 0.07 0.02 -0.08 -0.04 7.03 7.00 2b0fA6 ASN 110 HD22 0.12 0.02 -0.07 -0.04 7.74 7.77 2b0fA6 THR 111 H 0.10 0.48 -0.27 -0.55 8.28 8.04 2b0fA6 THR 111 HA 0.00 0.12 0.55 -0.75 4.39 4.30 2b0fA6 THR 111 HB -0.06 -0.03 0.14 -0.04 4.32 4.34 2b0fA6 THR 111 HG23 -0.36 -0.00 -0.12 -0.04 1.22 0.69 2b0fA6 ILE 112 H -0.02 0.31 0.15 -0.55 8.25 8.15 2b0fA6 ILE 112 HA -0.04 0.18 0.88 -0.75 4.18 4.45 2b0fA6 ILE 112 HB -0.01 0.02 -0.07 -0.04 1.89 1.79 2b0fA6 ILE 112 HG12 -0.03 -0.05 -0.19 -0.04 1.49 1.17 2b0fA6 ILE 112 HG13 -0.02 -0.00 -0.19 -0.04 1.21 0.96 2b0fA6 ILE 112 HG23 -0.02 0.04 0.15 -0.04 0.93 1.06 2b0fA6 ILE 112 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.79 2b0fA6 LEU 113 H -0.10 0.79 0.18 -0.55 8.37 8.68 2b0fA6 LEU 113 HA -0.13 0.11 0.75 -0.75 4.35 4.33 2b0fA6 LEU 113 HB2 -0.19 -0.01 -0.07 -0.04 1.64 1.33 2b0fA6 LEU 113 HB3 -0.19 -0.02 0.12 -0.04 1.64 1.51 2b0fA6 LEU 113 HG -0.17 0.01 -0.04 -0.04 1.64 1.40 2b0fA6 LEU 113 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.73 2b0fA6 LEU 113 HD23 -0.50 0.02 -0.41 -0.04 0.89 -0.04 2b0fA6 GLU 114 H -0.13 0.23 0.13 -0.55 8.60 8.28 2b0fA6 GLU 114 HA -0.14 -0.04 0.64 -0.75 4.29 4.00 2b0fA6 GLU 114 HB2 -0.11 0.04 0.16 -0.04 2.09 2.14 2b0fA6 GLU 114 HB3 -0.10 0.01 0.02 -0.04 1.99 1.88 2b0fA6 GLU 114 HG2 -0.06 -0.04 -0.04 -0.04 2.34 2.16 2b0fA6 GLU 114 HG3 -0.07 0.06 0.06 -0.04 2.34 2.35 2b0fA6 VAL 115 H -0.25 0.15 0.38 -0.55 8.24 7.97 2b0fA6 VAL 115 HA -0.44 0.15 0.61 -0.75 4.13 3.69 2b0fA6 VAL 115 HB -0.60 0.03 -0.13 -0.04 2.12 1.38 2b0fA6 VAL 115 HG13 -0.59 0.01 -0.12 -0.04 0.97 0.22 2b0fA6 VAL 115 HG23 -0.51 0.01 -0.31 -0.04 0.95 0.10 2b0fA6 GLY 116 H -0.19 0.41 0.17 -0.55 8.43 8.27 2b0fA6 GLY 116 HA2 -0.10 -0.08 0.33 -0.51 4.01 3.65 2b0fA6 GLY 116 HA3 -0.10 0.23 0.74 -0.51 4.01 4.37 2b0fA6 PRO 117 HA -0.06 0.37 0.60 -0.51 4.44 4.85 2b0fA6 PRO 117 HB2 -0.02 -0.01 0.01 -0.04 2.28 2.22 2b0fA6 PRO 117 HB3 -0.03 -0.02 0.14 -0.04 2.02 2.08 2b0fA6 PRO 117 HG2 -0.01 0.02 0.18 -0.04 2.03 2.18 2b0fA6 PRO 117 HG3 -0.01 0.00 0.13 -0.04 2.03 2.11 2b0fA6 PRO 117 HD2 -0.06 0.39 0.38 -0.04 3.68 4.35 2b0fA6 PRO 117 HD3 -0.04 0.04 0.24 -0.04 3.65 3.84 2b0fA6 VAL 118 H -0.10 0.58 0.35 -0.55 8.24 8.52 2b0fA6 VAL 118 HA -0.07 0.10 0.82 -0.75 4.13 4.23 2b0fA6 VAL 118 HB -0.28 0.17 0.04 -0.04 2.12 2.01 2b0fA6 VAL 118 HG13 -0.27 -0.03 -0.19 -0.04 0.97 0.44 2b0fA6 VAL 118 HG23 -0.45 0.02 -0.24 -0.04 0.95 0.23 2b0fA6 THR 119 H -0.03 0.57 0.34 -0.55 8.28 8.61 2b0fA6 THR 119 HA -0.02 0.14 0.85 -0.75 4.39 4.61 2b0fA6 THR 119 HB -0.01 -0.03 0.08 -0.04 4.32 4.32 2b0fA6 THR 119 HG23 -0.01 -0.00 -0.14 -0.04 1.22 1.03 2b0fA6 MET 120 H 0.01 0.21 0.17 -0.55 8.47 8.30 2b0fA6 MET 120 HA 0.03 0.10 1.11 -0.75 4.52 5.01 2b0fA6 MET 120 HB2 0.05 -0.00 -0.09 -0.04 2.15 2.06 2b0fA6 MET 120 HB3 0.04 0.02 0.04 -0.04 2.03 2.08 2b0fA6 MET 120 HG2 0.06 -0.01 -0.26 -0.04 2.63 2.38 2b0fA6 MET 120 HG3 0.07 0.06 -0.04 -0.04 2.56 2.61 2b0fA6 MET 120 HE3 0.04 0.01 -0.08 -0.04 2.10 2.03 2b0fA6 ALA 121 H 0.08 0.64 0.29 -0.55 8.40 8.86 2b0fA6 ALA 121 HA 0.09 0.19 0.83 -0.75 4.34 4.69 2b0fA6 ALA 121 HB3 0.27 -0.00 -0.17 -0.04 1.41 1.47 2b0fA6 GLY 122 H 0.09 0.46 0.20 -0.55 8.43 8.63 2b0fA6 GLY 122 HA2 0.06 -0.05 0.37 -0.51 4.01 3.88 2b0fA6 GLY 122 HA3 0.05 0.20 0.82 -0.51 4.01 4.56 2b0fA6 LEU 123 H 0.03 0.28 0.17 -0.55 8.37 8.30 2b0fA6 LEU 123 HA 0.01 0.24 0.98 -0.75 4.35 4.82 2b0fA6 LEU 123 HB2 0.02 -0.08 0.06 -0.04 1.64 1.59 2b0fA6 LEU 123 HB3 0.01 0.03 0.18 -0.04 1.64 1.82 2b0fA6 LEU 123 HG 0.00 -0.01 -0.04 -0.04 1.64 1.55 2b0fA6 LEU 123 HD13 -0.01 0.02 -0.28 -0.04 0.93 0.62 2b0fA6 LEU 123 HD23 -0.01 0.04 -0.19 -0.04 0.89 0.69 2b0fA6 ILE 124 H -0.02 0.66 0.28 -0.55 8.25 8.62 2b0fA6 ILE 124 HA -0.04 0.16 0.54 -0.75 4.18 4.08 2b0fA6 ILE 124 HB -0.15 -0.11 0.09 -0.04 1.89 1.68 2b0fA6 ILE 124 HG12 -0.05 0.00 -0.26 -0.04 1.49 1.14 2b0fA6 ILE 124 HG13 -0.16 -0.01 -0.44 -0.04 1.21 0.57 2b0fA6 ILE 124 HG23 -0.02 -0.00 -0.32 -0.04 0.93 0.55 2b0fA6 ILE 124 HD13 -0.51 0.00 -0.20 -0.04 0.88 0.13 2b0fA6 ASN 125 H -0.11 0.18 0.06 -0.55 8.53 8.12 2b0fA6 ASN 125 HA -0.07 0.15 0.57 -0.75 4.76 4.65 2b0fA6 ASN 125 HB2 -0.08 0.01 0.04 -0.04 2.88 2.81 2b0fA6 ASN 125 HB3 -0.07 -0.12 -0.31 -0.04 2.79 2.25 2b0fA6 ASN 125 HD21 -0.05 -0.02 -0.14 -0.04 7.03 6.79 2b0fA6 ASN 125 HD22 -0.04 0.04 -0.09 -0.04 7.74 7.61 2b0fA6 LEU 126 H -0.08 0.89 0.06 -0.55 8.37 8.69 2b0fA6 LEU 126 HA -0.15 0.12 0.87 -0.75 4.35 4.43 2b0fA6 LEU 126 HB2 -0.07 0.15 0.12 -0.04 1.64 1.79 2b0fA6 LEU 126 HB3 -0.10 0.00 -0.02 -0.04 1.64 1.48 2b0fA6 LEU 126 HG -0.06 0.03 -0.13 -0.04 1.64 1.43 2b0fA6 LEU 126 HD13 -0.14 -0.00 -0.11 -0.04 0.93 0.63 2b0fA6 LEU 126 HD23 -0.14 0.03 -0.35 -0.04 0.89 0.39 2b0fA6 SER 127 H -0.12 0.23 0.11 -0.55 8.46 8.13 2b0fA6 SER 127 HA -0.08 0.05 0.33 -0.75 4.49 4.04 2b0fA6 SER 127 HB2 -0.11 -0.04 -0.08 -0.04 3.95 3.67 2b0fA6 SER 127 HB3 -0.08 0.21 0.07 -0.04 3.93 4.09 2b0fA6 SER 128 H -0.08 0.06 -0.55 -0.55 8.46 7.34 2b0fA6 SER 128 HA -0.05 -0.02 0.14 -0.75 4.49 3.80 2b0fA6 SER 128 HB2 -0.04 0.30 0.29 -0.04 3.95 4.47 2b0fA6 SER 128 HB3 -0.04 -0.02 0.14 -0.04 3.93 3.97 2b0fA6 THR 129 H -0.06 0.38 -0.73 -0.55 8.28 7.32 2b0fA6 THR 129 HA -0.04 0.23 0.90 -0.75 4.39 4.73 2b0fA6 THR 129 HB -0.04 0.10 0.11 -0.04 4.32 4.44 2b0fA6 THR 129 HG23 -0.03 0.01 -0.10 -0.04 1.22 1.05 2b0fA6 PRO 130 HA -0.04 0.17 0.44 -0.51 4.44 4.49 2b0fA6 PRO 130 HB2 -0.02 -0.03 0.10 -0.04 2.28 2.29 2b0fA6 PRO 130 HB3 -0.02 0.03 -0.00 -0.04 2.02 1.98 2b0fA6 PRO 130 HG2 -0.02 0.05 0.07 -0.04 2.03 2.09 2b0fA6 PRO 130 HG3 -0.03 0.03 0.00 -0.04 2.03 1.99 2b0fA6 PRO 130 HD2 -0.03 0.10 0.22 -0.04 3.68 3.93 2b0fA6 PRO 130 HD3 -0.03 0.29 0.15 -0.04 3.65 4.01 2b0fA6 THR 131 H -0.04 0.88 0.52 -0.55 8.28 9.09 2b0fA6 THR 131 HA -0.03 0.05 1.00 -0.75 4.39 4.66 2b0fA6 THR 131 HB -0.04 -0.08 0.02 -0.04 4.32 4.17 2b0fA6 THR 131 HG23 -0.01 0.00 -0.28 -0.04 1.22 0.89 2b0fA6 ASN 132 H -0.02 0.68 0.28 -0.55 8.53 8.94 2b0fA6 ASN 132 HA 0.01 0.16 0.89 -0.75 4.76 5.07 2b0fA6 ASN 132 HB2 -0.00 -0.04 0.01 -0.04 2.88 2.81 2b0fA6 ASN 132 HB3 0.00 0.02 -0.01 -0.04 2.79 2.76 2b0fA6 ASN 132 HD21 0.02 -0.04 -0.03 -0.04 7.03 6.94 2b0fA6 ASN 132 HD22 0.03 0.02 -0.01 -0.04 7.74 7.74 2b0fA6 ARG 133 H 0.05 0.08 0.11 -0.55 8.46 8.14 2b0fA6 ARG 133 HA 0.09 -0.03 0.37 -0.75 4.34 4.01 2b0fA6 ARG 133 HB2 0.05 0.22 0.23 -0.04 1.90 2.35 2b0fA6 ARG 133 HB3 0.13 -0.04 0.26 -0.04 1.80 2.11 2b0fA6 ARG 133 HG2 0.03 -0.11 -0.41 -0.04 1.67 1.14 2b0fA6 ARG 133 HG3 0.06 0.05 -0.04 -0.04 1.67 1.69 2b0fA6 ARG 133 HD2 0.19 0.03 0.04 -0.04 3.22 3.44 2b0fA6 ARG 133 HD3 0.10 -0.03 0.07 -0.04 3.22 3.32 2b0fA6 MET 134 H 0.07 0.55 0.03 -0.55 8.47 8.57 2b0fA6 MET 134 HA 0.11 0.29 0.69 -0.75 4.52 4.85 2b0fA6 MET 134 HB2 0.13 -0.06 -0.06 -0.04 2.15 2.12 2b0fA6 MET 134 HB3 0.33 0.02 -0.15 -0.04 2.03 2.18 2b0fA6 MET 134 HG2 0.04 0.11 -0.35 -0.04 2.63 2.38 2b0fA6 MET 134 HG3 -0.01 -0.07 -0.21 -0.04 2.56 2.23 2b0fA6 MET 134 HE3 0.05 0.06 -0.23 -0.04 2.10 1.94 2b0fA6 ILE 135 H 0.11 0.98 0.44 -0.55 8.25 9.23 2b0fA6 ILE 135 HA 0.04 0.04 0.89 -0.75 4.18 4.40 2b0fA6 ILE 135 HB 0.10 -0.07 0.01 -0.04 1.89 1.88 2b0fA6 ILE 135 HG12 0.12 0.07 -0.20 -0.04 1.49 1.43 2b0fA6 ILE 135 HG13 0.13 0.01 -0.24 -0.04 1.21 1.07 2b0fA6 ILE 135 HG23 0.04 0.04 -0.20 -0.04 0.93 0.77 2b0fA6 ILE 135 HD13 0.09 -0.01 -0.11 -0.04 0.88 0.80 2b0fA6 ARG 136 H -0.08 0.75 0.22 -0.55 8.46 8.80 2b0fA6 ARG 136 HA -0.77 0.46 1.03 -0.75 4.34 4.31 2b0fA6 ARG 136 HB2 -0.65 0.01 -0.15 -0.04 1.90 1.06 2b0fA6 ARG 136 HB3 -0.79 -0.02 -0.27 -0.04 1.80 0.67 2b0fA6 ARG 136 HG2 -0.07 -0.15 -0.58 -0.04 1.67 0.83 2b0fA6 ARG 136 HG3 -0.12 -0.04 -0.30 -0.04 1.67 1.17 2b0fA6 ARG 136 HD2 -0.05 -0.00 -0.21 -0.04 3.22 2.93 2b0fA6 ARG 136 HD3 0.07 -0.02 -0.24 -0.04 3.22 2.99 2b0fA6 TYR 137 H -0.59 0.58 0.20 -0.55 8.29 7.93 2b0fA6 TYR 137 HA -0.11 0.12 0.73 -0.75 4.56 4.54 2b0fA6 TYR 137 HB2 -0.07 0.22 -0.06 -0.04 3.06 3.10 2b0fA6 TYR 137 HB3 -0.11 -0.03 -0.11 -0.04 2.98 2.69 2b0fA6 TYR 137 HD2 0.00 0.03 -0.36 -0.04 7.15 6.78 2b0fA6 TYR 137 HE2 0.20 -0.00 -0.22 -0.04 6.85 6.79 2b0fA6 ASP 138 H 0.06 0.22 0.07 -0.55 8.40 8.21 2b0fA6 ASP 138 HA 0.01 0.00 0.57 -0.75 4.63 4.46 2b0fA6 ASP 138 HB2 0.02 -0.04 0.11 -0.04 2.71 2.76 2b0fA6 ASP 138 HB3 0.05 0.05 0.23 -0.04 2.70 2.99 2b0fA6 TYR 139 H 0.06 0.26 0.46 -0.55 8.29 8.51 2b0fA6 TYR 139 HA 0.05 -0.02 0.44 -0.75 4.56 4.28 2b0fA6 TYR 139 HB2 0.14 0.26 -0.02 -0.04 3.06 3.41 2b0fA6 TYR 139 HB3 0.37 -0.09 -0.14 -0.04 2.98 3.08 2b0fA6 TYR 139 HD2 0.12 -0.03 -0.09 -0.04 7.15 7.11 2b0fA6 TYR 139 HE2 -0.01 -0.04 -0.06 -0.04 6.85 6.69 2b0fA6 ALA 140 H -0.34 0.11 0.11 -0.55 8.40 7.73 2b0fA6 ALA 140 HA -0.11 0.00 0.32 -0.75 4.34 3.80 2b0fA6 ALA 140 HB3 -0.16 0.00 0.11 -0.04 1.41 1.33 2b0fA6 THR 141 H -0.04 0.21 0.12 -0.55 8.28 8.02 2b0fA6 THR 141 HA -0.01 0.17 0.81 -0.75 4.39 4.61 2b0fA6 THR 141 HB 0.12 -0.01 -0.10 -0.04 4.32 4.30 2b0fA6 THR 141 HG23 0.20 0.00 -0.18 -0.04 1.22 1.20 2b0fA6 LYS 142 H 0.10 0.19 0.08 -0.55 8.42 8.24 2b0fA6 LYS 142 HA 0.07 0.18 0.86 -0.75 4.32 4.68 2b0fA6 LYS 142 HB2 0.06 0.08 -0.02 -0.04 1.87 1.95 2b0fA6 LYS 142 HB3 0.04 -0.10 0.13 -0.04 1.79 1.82 2b0fA6 LYS 142 HG2 0.01 -0.04 -0.52 -0.04 1.46 0.87 2b0fA6 LYS 142 HG3 0.02 0.02 -0.11 -0.04 1.46 1.34 2b0fA6 LYS 142 HD2 0.02 -0.07 0.01 -0.04 1.69 1.60 2b0fA6 LYS 142 HD3 0.02 0.23 -0.02 -0.04 1.68 1.87 2b0fA6 LYS 142 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 2b0fA6 LYS 142 HE3 -0.02 0.03 -0.16 -0.04 2.99 2.80 2b0fA6 THR 143 H 0.06 0.13 0.12 -0.55 8.28 8.04 2b0fA6 THR 143 HA 0.09 0.01 0.39 -0.75 4.39 4.12 2b0fA6 THR 143 HB 0.06 0.07 0.03 -0.04 4.32 4.43 2b0fA6 THR 143 HG23 0.02 0.01 0.09 -0.04 1.22 1.31 2b0fA6 GLY 144 H 0.14 0.13 0.16 -0.55 8.43 8.31 2b0fA6 GLY 144 HA2 0.17 0.07 0.40 -0.51 4.01 4.13 2b0fA6 GLY 144 HA3 0.09 0.21 0.64 -0.51 4.01 4.44 2b0fA6 GLN 145 H 0.18 0.43 -0.50 -0.55 8.47 8.04 2b0fA6 GLN 145 HA 0.28 0.12 0.61 -0.75 4.36 4.63 2b0fA6 GLN 145 HB2 0.15 0.24 0.02 -0.04 2.15 2.52 2b0fA6 GLN 145 HB3 -0.07 -0.08 0.05 -0.04 2.02 1.88 2b0fA6 GLN 145 HG2 0.10 -0.03 0.00 -0.04 2.40 2.43 2b0fA6 GLN 145 HG3 0.37 -0.01 -0.03 -0.04 2.39 2.68 2b0fA6 GLN 145 HE21 0.36 -0.03 -0.40 -0.04 6.97 6.85 2b0fA6 GLN 145 HE22 0.17 0.08 -0.12 -0.04 7.69 7.79 2b0fA6 CYS 146 H 0.22 -0.11 -0.44 -0.55 8.50 7.63 2b0fA6 CYS 146 HA 0.26 0.08 0.28 -0.75 4.58 4.45 2b0fA6 CYS 146 HB2 0.06 -0.06 0.01 -0.04 2.97 2.94 2b0fA6 CYS 146 HB3 -0.22 0.04 -0.10 -0.04 2.97 2.65 2b0fA6 GLY 147 H 0.12 0.74 0.36 -0.55 8.43 9.10 2b0fA6 GLY 147 HA2 0.03 0.02 0.38 -0.51 4.01 3.93 2b0fA6 GLY 147 HA3 0.08 0.03 0.73 -0.51 4.01 4.34 2b0fA6 GLY 148 H 0.21 0.24 0.06 -0.55 8.43 8.39 2b0fA6 GLY 148 HA2 0.12 0.13 0.65 -0.51 4.01 4.39 2b0fA6 GLY 148 HA3 0.10 0.03 0.24 -0.51 4.01 3.87 2b0fA6 VAL 149 H 0.08 0.79 0.37 -0.55 8.24 8.92 2b0fA6 VAL 149 HA 0.10 0.10 0.85 -0.75 4.13 4.43 2b0fA6 VAL 149 HB 0.05 -0.03 0.26 -0.04 2.12 2.35 2b0fA6 VAL 149 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.83 2b0fA6 VAL 149 HG23 0.05 0.02 0.04 -0.04 0.95 1.02 2b0fA6 LEU 150 H 0.13 0.60 0.44 -0.55 8.37 9.00 2b0fA6 LEU 150 HA 0.04 0.24 0.89 -0.75 4.35 4.77 2b0fA6 LEU 150 HB2 0.12 -0.04 -0.12 -0.04 1.64 1.56 2b0fA6 LEU 150 HB3 0.17 -0.05 0.00 -0.04 1.64 1.72 2b0fA6 LEU 150 HG -0.04 -0.01 -0.28 -0.04 1.64 1.27 2b0fA6 LEU 150 HD13 -0.25 0.04 -0.28 -0.04 0.93 0.40 2b0fA6 LEU 150 HD23 0.00 -0.01 -0.25 -0.04 0.89 0.59 2b0fA6 CYS 151 H 0.10 0.81 0.46 -0.55 8.50 9.33 2b0fA6 CYS 151 HA 0.32 0.09 1.09 -0.75 4.58 5.32 2b0fA6 CYS 151 HB2 0.22 0.07 0.06 -0.04 2.97 3.28 2b0fA6 CYS 151 HB3 0.14 -0.02 -0.12 -0.04 2.97 2.94 2b0fA6 ALA 152 H 0.11 0.84 0.38 -0.55 8.40 9.17 2b0fA6 ALA 152 HA 0.10 0.08 0.88 -0.75 4.34 4.65 2b0fA6 ALA 152 HB3 0.20 0.03 0.13 -0.04 1.41 1.73 2b0fA6 THR 153 H -0.05 0.14 0.14 -0.55 8.28 7.96 2b0fA6 THR 153 HA -0.49 0.03 0.46 -0.75 4.39 3.64 2b0fA6 THR 153 HB -0.08 -0.10 0.09 -0.04 4.32 4.19 2b0fA6 THR 153 HG23 -0.07 0.02 0.13 -0.04 1.22 1.26 2b0fA6 GLY 154 H -2.11 0.17 0.33 -0.55 8.43 6.27 2b0fA6 GLY 154 HA2 -0.33 -0.02 0.34 -0.51 4.01 3.49 2b0fA6 GLY 154 HA3 -0.24 0.06 0.46 -0.51 4.01 3.78 2b0fA6 LYS 155 H -0.28 0.39 -0.30 -0.55 8.42 7.68 2b0fA6 LYS 155 HA -0.16 0.29 0.84 -0.75 4.32 4.54 2b0fA6 LYS 155 HB2 -0.20 0.13 -0.30 -0.04 1.87 1.46 2b0fA6 LYS 155 HB3 -0.23 -0.17 -0.13 -0.04 1.79 1.22 2b0fA6 LYS 155 HG2 -1.30 -0.14 -0.29 -0.04 1.46 -0.31 2b0fA6 LYS 155 HG3 -0.46 0.07 -0.06 -0.04 1.46 0.97 2b0fA6 LYS 155 HD2 -0.12 -0.16 -0.04 -0.04 1.69 1.32 2b0fA6 LYS 155 HD3 -0.30 0.23 -0.14 -0.04 1.68 1.43 2b0fA6 LYS 155 HE2 -0.14 0.01 0.02 -0.04 2.99 2.83 2b0fA6 LYS 155 HE3 -0.14 -0.03 -0.04 -0.04 2.99 2.74 2b0fA6 ILE 156 H -0.09 0.56 0.29 -0.55 8.25 8.47 2b0fA6 ILE 156 HA 0.03 0.04 1.00 -0.75 4.18 4.49 2b0fA6 ILE 156 HB 0.00 -0.05 0.17 -0.04 1.89 1.97 2b0fA6 ILE 156 HG12 0.12 -0.03 -0.08 -0.04 1.49 1.47 2b0fA6 ILE 156 HG13 0.15 0.11 -0.17 -0.04 1.21 1.26 2b0fA6 ILE 156 HG23 0.06 0.00 -0.10 -0.04 0.93 0.85 2b0fA6 ILE 156 HD13 0.05 -0.00 -0.14 -0.04 0.88 0.75 2b0fA6 PHE 157 H 0.25 0.51 0.41 -0.55 8.34 8.95 2b0fA6 PHE 157 HA 0.07 0.14 0.68 -0.75 4.62 4.76 2b0fA6 PHE 157 HB2 0.06 0.08 0.00 -0.04 3.15 3.25 2b0fA6 PHE 157 HB3 0.06 -0.08 -0.10 -0.04 3.06 2.90 2b0fA6 PHE 157 HD2 0.03 -0.03 -0.19 -0.04 7.28 7.04 2b0fA6 PHE 157 HE2 -0.00 -0.08 -0.25 -0.04 7.38 7.00 2b0fA6 PHE 157 HZ -0.01 -0.08 -0.15 -0.04 7.32 7.03 2b0fA6 GLY 158 H 0.24 0.47 0.30 -0.55 8.43 8.89 2b0fA6 GLY 158 HA2 0.17 0.00 0.31 -0.51 4.01 3.98 2b0fA6 GLY 158 HA3 0.19 0.53 0.82 -0.51 4.01 5.04 2b0fA6 ILE 159 H 0.14 0.35 0.25 -0.55 8.25 8.43 2b0fA6 ILE 159 HA 0.15 0.17 1.17 -0.75 4.18 4.91 2b0fA6 ILE 159 HB 0.11 0.06 -0.08 -0.04 1.89 1.94 2b0fA6 ILE 159 HG12 0.09 -0.04 -0.04 -0.04 1.49 1.46 2b0fA6 ILE 159 HG13 0.07 -0.05 -0.21 -0.04 1.21 0.99 2b0fA6 ILE 159 HG23 0.09 0.00 -0.20 -0.04 0.93 0.78 2b0fA6 ILE 159 HD13 0.03 0.02 -0.21 -0.04 0.88 0.68 2b0fA6 HIS 160 H 0.24 0.97 0.32 -0.55 8.41 9.39 2b0fA6 HIS 160 HA 0.15 0.02 0.59 -0.75 4.63 4.63 2b0fA6 HIS 160 HB2 0.18 0.03 0.07 -0.04 3.26 3.51 2b0fA6 HIS 160 HB3 0.13 -0.15 0.28 -0.04 3.20 3.41 2b0fA6 HIS 160 HD2 0.12 -0.10 -0.55 -0.04 6.97 6.40 2b0fA6 HIS 160 HE1 -0.04 -0.12 0.02 -0.04 7.75 7.56 2b0fA6 VAL 161 H -0.15 0.36 0.54 -0.55 8.24 8.45 2b0fA6 VAL 161 HA 0.15 0.10 1.00 -0.75 4.13 4.63 2b0fA6 VAL 161 HB 0.17 -0.05 0.07 -0.04 2.12 2.27 2b0fA6 VAL 161 HG13 0.07 0.04 -0.04 -0.04 0.97 1.00 2b0fA6 VAL 161 HG23 0.01 -0.00 -0.14 -0.04 0.95 0.78 2b0fA6 GLY 162 H -0.38 0.56 0.32 -0.55 8.43 8.39 2b0fA6 GLY 162 HA2 -0.10 0.06 0.35 -0.51 4.01 3.82 2b0fA6 GLY 162 HA3 -0.13 0.01 0.40 -0.51 4.01 3.78 2b0fA6 GLY 163 H -0.05 0.27 0.21 -0.55 8.43 8.31 2b0fA6 GLY 163 HA2 0.32 0.03 0.61 -0.51 4.01 4.46 2b0fA6 GLY 163 HA3 0.11 0.15 0.30 -0.51 4.01 4.06 2b0fA6 ASN 164 H 0.32 0.85 0.18 -0.55 8.53 9.34 2b0fA6 ASN 164 HA -0.02 0.16 1.06 -0.75 4.76 5.20 2b0fA6 ASN 164 HB2 -0.29 0.02 -0.06 -0.04 2.88 2.51 2b0fA6 ASN 164 HB3 0.08 0.02 0.13 -0.04 2.79 2.98 2b0fA6 ASN 164 HD21 -0.13 0.01 0.05 -0.04 7.03 6.93 2b0fA6 ASN 164 HD22 -0.06 0.00 -0.00 -0.04 7.74 7.64 2b0fA6 GLY 165 H 0.01 0.20 -0.00 -0.55 8.43 8.10 2b0fA6 GLY 165 HA2 0.00 0.06 0.35 -0.51 4.01 3.92 2b0fA6 GLY 165 HA3 0.01 0.04 0.46 -0.51 4.01 4.01 2b0fA6 ARG 166 H 0.02 0.24 0.29 -0.55 8.46 8.45 2b0fA6 ARG 166 HA -0.03 0.11 0.61 -0.75 4.34 4.27 2b0fA6 ARG 166 HB2 0.00 0.03 0.06 -0.04 1.90 1.95 2b0fA6 ARG 166 HB3 -0.01 -0.01 0.12 -0.04 1.80 1.85 2b0fA6 ARG 166 HG2 -0.00 -0.07 -0.02 -0.04 1.67 1.54 2b0fA6 ARG 166 HG3 -0.00 0.03 0.02 -0.04 1.67 1.67 2b0fA6 ARG 166 HD2 -0.03 -0.00 0.03 -0.04 3.22 3.18 2b0fA6 ARG 166 HD3 -0.03 0.04 -0.08 -0.04 3.22 3.11 2b0fA6 GLN 167 H 0.04 0.29 -0.38 -0.55 8.47 7.87 2b0fA6 GLN 167 HA -0.09 0.11 1.04 -0.75 4.36 4.66 2b0fA6 GLN 167 HB2 -0.01 -0.03 -0.18 -0.04 2.15 1.89 2b0fA6 GLN 167 HB3 0.11 0.02 0.05 -0.04 2.02 2.15 2b0fA6 GLN 167 HG2 -0.65 0.04 -0.24 -0.04 2.40 1.51 2b0fA6 GLN 167 HG3 -0.22 0.05 -0.48 -0.04 2.39 1.70 2b0fA6 GLN 167 HE21 -0.05 -0.01 -0.19 -0.04 6.97 6.68 2b0fA6 GLN 167 HE22 -0.02 0.02 -0.14 -0.04 7.69 7.51 2b0fA6 GLY 168 H -0.43 0.59 0.34 -0.55 8.43 8.38 2b0fA6 GLY 168 HA2 -0.03 0.03 0.77 -0.51 4.01 4.26 2b0fA6 GLY 168 HA3 -0.57 0.08 0.35 -0.51 4.01 3.36 2b0fA6 PHE 169 H -0.08 0.69 0.38 -0.55 8.34 8.77 2b0fA6 PHE 169 HA -0.13 0.53 1.17 -0.75 4.62 5.44 2b0fA6 PHE 169 HB2 -0.15 -0.15 -0.27 -0.04 3.15 2.53 2b0fA6 PHE 169 HB3 -0.10 0.01 -0.13 -0.04 3.06 2.80 2b0fA6 PHE 169 HD2 -0.08 -0.08 -0.22 -0.04 7.28 6.86 2b0fA6 PHE 169 HE2 -0.05 0.00 -0.15 -0.04 7.38 7.14 2b0fA6 PHE 169 HZ -0.04 0.01 -0.13 -0.04 7.32 7.11 2b0fA6 SER 170 H 0.05 0.63 0.27 -0.55 8.46 8.86 2b0fA6 SER 170 HA 0.03 -0.12 1.09 -0.75 4.49 4.74 2b0fA6 SER 170 HB2 0.16 -0.01 -0.18 -0.04 3.95 3.88 2b0fA6 SER 170 HB3 0.17 0.09 -0.36 -0.04 3.93 3.80 2b0fA6 ALA 171 H 0.10 0.72 0.34 -0.55 8.40 9.02 2b0fA6 ALA 171 HA 0.09 0.26 0.92 -0.75 4.34 4.86 2b0fA6 ALA 171 HB3 0.06 0.00 0.05 -0.04 1.41 1.49 2b0fA6 GLN 172 H 0.12 0.35 0.28 -0.55 8.47 8.67 2b0fA6 GLN 172 HA 0.20 0.29 0.61 -0.75 4.36 4.70 2b0fA6 GLN 172 HB2 0.22 -0.07 0.25 -0.04 2.15 2.52 2b0fA6 GLN 172 HB3 0.22 -0.02 0.01 -0.04 2.02 2.20 2b0fA6 GLN 172 HG2 0.17 0.00 -0.07 -0.04 2.40 2.46 2b0fA6 GLN 172 HG3 0.14 0.34 0.07 -0.04 2.39 2.90 2b0fA6 GLN 172 HE21 0.11 0.07 -0.43 -0.04 6.97 6.68 2b0fA6 GLN 172 HE22 0.10 -0.07 -0.07 -0.04 7.69 7.61 2b0fA6 LEU 173 H 0.22 0.86 0.44 -0.55 8.37 9.33 2b0fA6 LEU 173 HA 0.41 0.11 0.78 -0.75 4.35 4.90 2b0fA6 LEU 173 HB2 0.17 0.01 -0.14 -0.04 1.64 1.65 2b0fA6 LEU 173 HB3 0.30 -0.01 -0.03 -0.04 1.64 1.85 2b0fA6 LEU 173 HG 0.19 -0.06 -0.05 -0.04 1.64 1.68 2b0fA6 LEU 173 HD13 0.12 0.01 -0.12 -0.04 0.93 0.89 2b0fA6 LEU 173 HD23 0.37 0.01 -0.14 -0.04 0.89 1.09 2b0fA6 LYS 174 H 0.45 0.26 -0.31 -0.55 8.42 8.27 2b0fA6 LYS 174 HA 0.07 0.52 0.64 -0.75 4.32 4.81 2b0fA6 LYS 174 HB2 -0.51 -0.13 0.09 -0.04 1.87 1.28 2b0fA6 LYS 174 HB3 -0.12 0.31 0.10 -0.04 1.79 2.04 2b0fA6 LYS 174 HG2 0.10 0.08 -0.15 -0.04 1.46 1.44 2b0fA6 LYS 174 HG3 0.28 0.00 -0.09 -0.04 1.46 1.61 2b0fA6 LYS 174 HD2 0.13 -0.05 0.00 -0.04 1.69 1.73 2b0fA6 LYS 174 HD3 -0.05 -0.03 0.03 -0.04 1.68 1.59 2b0fA6 LYS 174 HE2 -0.04 0.55 0.20 -0.04 2.99 3.65 2b0fA6 LYS 174 HE3 0.04 -0.15 -0.02 -0.04 2.99 2.82 2b0fA6 LYS 175 H 0.02 0.50 -0.42 -0.55 8.42 7.96 2b0fA6 LYS 175 HA 0.26 0.08 0.19 -0.75 4.32 4.09 2b0fA6 LYS 175 HB2 0.00 0.17 -0.39 -0.04 1.87 1.62 2b0fA6 LYS 175 HB3 -0.01 -0.09 -0.09 -0.04 1.79 1.56 2b0fA6 LYS 175 HG2 0.04 -0.10 -0.07 -0.04 1.46 1.29 2b0fA6 LYS 175 HG3 0.03 0.03 0.00 -0.04 1.46 1.48 2b0fA6 LYS 175 HD2 -0.03 -0.08 -0.06 -0.04 1.69 1.48 2b0fA6 LYS 175 HD3 -0.04 0.36 0.07 -0.04 1.68 2.04 2b0fA6 LYS 175 HE2 -0.03 -0.11 0.01 -0.04 2.99 2.81 2b0fA6 LYS 175 HE3 -0.02 -0.06 -0.07 -0.04 2.99 2.80 2b0fA6 GLN 176 H -0.16 0.15 -0.63 -0.55 8.47 7.28 2b0fA6 GLN 176 HA -0.08 0.09 0.40 -0.75 4.36 4.02 2b0fA6 GLN 176 HB2 -0.19 0.01 0.07 -0.04 2.15 2.00 2b0fA6 GLN 176 HB3 -0.16 0.03 0.08 -0.04 2.02 1.93 2b0fA6 GLN 176 HG2 -0.46 0.02 0.02 -0.04 2.40 1.94 2b0fA6 GLN 176 HG3 -1.19 0.02 -0.16 -0.04 2.39 1.02 2b0fA6 GLN 176 HE21 -0.06 -0.03 0.01 -0.04 6.97 6.85 2b0fA6 GLN 176 HE22 -0.53 -0.01 -0.01 -0.04 7.69 7.10 2b0fA6 TYR 177 H -0.16 0.65 -0.34 -0.55 8.29 7.89 2b0fA6 TYR 177 HA -0.08 0.15 0.77 -0.75 4.56 4.65 2b0fA6 TYR 177 HB2 -0.30 0.09 -0.02 -0.04 3.06 2.79 2b0fA6 TYR 177 HB3 -0.22 -0.04 0.11 -0.04 2.98 2.79 2b0fA6 TYR 177 HD2 0.02 0.02 0.03 -0.04 7.15 7.18 2b0fA6 TYR 177 HE2 0.04 0.01 0.02 -0.04 6.85 6.88 2b0fA6 PHE 178 H 0.17 0.32 -0.40 -0.55 8.34 7.87 2b0fA6 PHE 178 HA 0.07 0.11 0.82 -0.75 4.62 4.86 2b0fA6 PHE 178 HB2 0.04 0.07 0.04 -0.04 3.15 3.26 2b0fA6 PHE 178 HB3 0.05 -0.03 0.13 -0.04 3.06 3.16 2b0fA6 PHE 178 HD2 0.11 0.03 -0.19 -0.04 7.28 7.19 2b0fA6 PHE 178 HE2 0.11 -0.03 -0.18 -0.04 7.38 7.24 2b0fA6 PHE 178 HZ 0.08 -0.02 -0.14 -0.04 7.32 7.21 2b0fA6 VAL 179 H 0.05 0.12 -0.39 -0.55 8.24 7.47 2b0fA6 VAL 179 HA 0.03 0.18 0.69 -0.75 4.13 4.28 2b0fA6 VAL 179 HB 0.01 0.09 0.01 -0.04 2.12 2.19 2b0fA6 VAL 179 HG13 -0.01 0.05 -0.09 -0.04 0.97 0.87 2b0fA6 VAL 179 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.93 2b0fA6 GLU 180 H 0.00 0.03 -0.33 -0.55 8.60 7.76 2b0fA6 GLU 180 HA -0.01 0.16 0.64 -0.75 4.29 4.32 2b0fA6 GLU 180 HB2 -0.02 0.04 0.02 -0.04 2.09 2.10 2b0fA6 GLU 180 HB3 -0.07 -0.03 0.01 -0.04 1.99 1.86 2b0fA6 GLU 180 HG2 -0.05 0.01 -0.03 -0.04 2.34 2.24 2b0fA6 GLU 180 HG3 -0.05 -0.03 -0.10 -0.04 2.34 2.12 2b0fA6 LYS 181 H -0.02 0.08 -0.12 -0.55 8.42 7.80 2b0fA6 LYS 181 HA -0.01 0.04 0.50 -0.75 4.32 4.10 2b0fA6 LYS 181 HB2 -0.03 0.05 0.06 -0.04 1.87 1.91 2b0fA6 LYS 181 HB3 0.12 0.06 0.06 -0.04 1.79 1.99 2b0fA6 LYS 181 HG2 0.19 0.04 -0.06 -0.04 1.46 1.59 2b0fA6 LYS 181 HG3 0.20 -0.12 -0.24 -0.04 1.46 1.27 2b0fA6 LYS 181 HD2 0.08 -0.00 -0.04 -0.04 1.69 1.68 2b0fA6 LYS 181 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 2b0fA6 LYS 181 HE2 -0.12 0.01 -0.03 -0.04 2.99 2.82 2b0fA6 LYS 181 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 2b0fA6 GLN 182 H 0.02 0.17 0.02 -0.55 8.47 8.14 2b0fA6 GLN 182 HA -0.06 0.26 0.56 -0.75 4.36 4.37 2b0fA6 GLN 182 HB2 -0.01 0.17 -0.44 -0.04 2.15 1.83 2b0fA6 GLN 182 HB3 -0.01 -0.03 -0.02 -0.04 2.02 1.91 2b0fA6 GLN 182 HG2 -0.03 -0.07 0.01 -0.04 2.40 2.27 2b0fA6 GLN 182 HG3 -0.05 0.05 0.01 -0.04 2.39 2.35 2b0fA6 GLN 182 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 2b0fA6 GLN 182 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61