============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 3 0.900 13.370 -35.857 6.392 -99.200 -91.000 PHE 8 1.000 16.913 -30.550 18.605 -99.200 -91.000 PHE 9 1.000 23.690 -26.358 21.148 -99.200 -91.000 TYR 29 0.840 8.904 -30.910 14.167 -99.200 -91.000 PHE 36 1.000 28.044 -30.013 25.261 -99.200 -91.000 TRP 39 1.040 29.270 -27.948 17.655 -99.200 -91.000 TRP6 39 1.020 27.874 -27.613 15.765 -99.200 -91.000 HIS 60 0.900 12.764 -34.844 -8.131 -99.200 -91.000 HIS 62 0.900 17.491 -31.715 -6.665 -99.200 -91.000 TRP 65 1.040 22.136 -27.400 4.258 -99.200 -91.000 TRP6 65 1.020 22.139 -28.351 6.422 -99.200 -91.000 TYR 75 0.840 10.191 -19.943 4.257 -99.200 -91.000 HIS 80 0.900 2.215 -23.744 7.206 -99.200 -91.000 HIS 81 0.900 -2.118 -17.961 5.521 -99.200 -91.000 TYR 90 0.840 5.521 -7.611 9.696 -99.200 -91.000 TYR 91 0.840 4.285 -1.863 16.222 -99.200 -91.000 HIS 105 0.900 21.148 -9.972 25.277 -99.200 -91.000 TYR 107 0.840 17.495 -19.235 29.724 -99.200 -91.000 TYR 108 0.840 19.612 -16.735 24.722 -99.200 -91.000 HIS 167 0.900 14.649 -20.531 27.414 -99.200 -91.000 PHE 175 1.000 10.838 -13.099 38.971 -99.200 -91.000 TYR 180 0.840 5.218 -10.435 36.360 -99.200 -91.000 HIS 184 0.900 0.900 -17.353 36.011 -99.200 -91.000 HIS 186 0.900 0.202 -15.833 25.467 -99.200 -91.000 TYR 200 0.840 6.365 -29.405 21.006 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f8fB1 GLY 3 HA2 0.00 0.01 0.17 -0.51 4.01 3.68 2f8fB1 GLY 3 HA3 -0.02 -0.01 0.19 -0.51 4.01 3.66 2f8fB1 ASP 4 H 0.02 0.08 0.07 -0.55 8.40 8.03 2f8fB1 ASP 4 HA 0.03 0.18 0.38 -0.75 4.63 4.46 2f8fB1 ASP 4 HB2 0.03 -0.01 0.09 -0.04 2.71 2.78 2f8fB1 ASP 4 HB3 0.02 -0.01 -0.15 -0.04 2.70 2.52 2f8fB1 HIS 5 H 0.10 1.02 0.44 -0.55 8.41 9.42 2f8fB1 HIS 5 HA 0.00 0.12 0.89 -0.75 4.63 4.88 2f8fB1 HIS 5 HB2 -0.02 0.08 0.08 -0.04 3.26 3.36 2f8fB1 HIS 5 HB3 -0.03 -0.05 0.26 -0.04 3.20 3.33 2f8fB1 HIS 5 HD2 -0.00 0.02 -0.03 -0.04 6.97 6.91 2f8fB1 HIS 5 HE1 -0.00 -0.03 -0.12 -0.04 7.75 7.55 2f8fB1 ILE 6 H -0.18 0.26 0.09 -0.55 8.25 7.87 2f8fB1 ILE 6 HA -0.14 0.19 0.90 -0.75 4.18 4.38 2f8fB1 ILE 6 HB -0.00 0.13 0.22 -0.04 1.89 2.19 2f8fB1 ILE 6 HG12 -0.02 -0.03 -0.12 -0.04 1.49 1.28 2f8fB1 ILE 6 HG13 -0.02 -0.03 -0.24 -0.04 1.21 0.89 2f8fB1 ILE 6 HG23 -0.03 -0.03 -0.25 -0.04 0.93 0.58 2f8fB1 ILE 6 HD13 0.03 0.03 -0.08 -0.04 0.88 0.81 2f8fB1 LYS 7 H -0.16 0.65 0.32 -0.55 8.42 8.68 2f8fB1 LYS 7 HA -0.04 0.21 1.08 -0.75 4.32 4.81 2f8fB1 LYS 7 HB2 -0.08 0.04 -0.00 -0.04 1.87 1.78 2f8fB1 LYS 7 HB3 -0.06 -0.09 0.17 -0.04 1.79 1.77 2f8fB1 LYS 7 HG2 0.08 0.02 -0.25 -0.04 1.46 1.27 2f8fB1 LYS 7 HG3 0.08 -0.01 -0.11 -0.04 1.46 1.38 2f8fB1 LYS 7 HD2 0.04 -0.02 -0.07 -0.04 1.69 1.60 2f8fB1 LYS 7 HD3 0.08 -0.03 -0.12 -0.04 1.68 1.57 2f8fB1 LYS 7 HE2 0.14 0.00 -0.10 -0.04 2.99 2.99 2f8fB1 LYS 7 HE3 0.20 0.02 -0.08 -0.04 2.99 3.09 2f8fB1 VAL 8 H 0.15 0.81 0.31 -0.55 8.24 8.96 2f8fB1 VAL 8 HA 0.08 0.12 0.88 -0.75 4.13 4.45 2f8fB1 VAL 8 HB 0.16 -0.02 0.12 -0.04 2.12 2.34 2f8fB1 VAL 8 HG13 -0.03 -0.03 -0.14 -0.04 0.97 0.73 2f8fB1 VAL 8 HG23 -0.17 0.01 -0.18 -0.04 0.95 0.58 2f8fB1 ILE 9 H 0.18 0.80 0.43 -0.55 8.25 9.11 2f8fB1 ILE 9 HA 0.15 0.37 1.01 -0.75 4.18 4.95 2f8fB1 ILE 9 HB 0.25 -0.03 0.17 -0.04 1.89 2.24 2f8fB1 ILE 9 HG12 0.13 0.01 -0.13 -0.04 1.49 1.46 2f8fB1 ILE 9 HG13 0.13 -0.02 -0.24 -0.04 1.21 1.04 2f8fB1 ILE 9 HG23 0.15 -0.01 -0.13 -0.04 0.93 0.91 2f8fB1 ILE 9 HD13 0.29 0.00 -0.11 -0.04 0.88 1.03 2f8fB1 PHE 10 H -0.25 0.65 0.42 -0.55 8.34 8.61 2f8fB1 PHE 10 HA 0.01 0.03 0.72 -0.75 4.62 4.62 2f8fB1 PHE 10 HB2 -0.14 0.00 0.07 -0.04 3.15 3.04 2f8fB1 PHE 10 HB3 -0.03 0.00 -0.33 -0.04 3.06 2.66 2f8fB1 PHE 10 HD2 -0.03 -0.11 -0.46 -0.04 7.28 6.64 2f8fB1 PHE 10 HE2 0.03 0.03 -0.17 -0.04 7.38 7.24 2f8fB1 PHE 10 HZ 0.05 0.07 -0.17 -0.04 7.32 7.22 2f8fB1 PHE 11 H -0.18 -0.06 0.18 -0.55 8.34 7.73 2f8fB1 PHE 11 HA -0.28 0.26 1.18 -0.75 4.62 5.02 2f8fB1 PHE 11 HB2 -0.39 0.12 0.10 -0.04 3.15 2.93 2f8fB1 PHE 11 HB3 -0.43 0.03 -0.05 -0.04 3.06 2.57 2f8fB1 PHE 11 HD2 -0.40 -0.01 -0.07 -0.04 7.28 6.76 2f8fB1 PHE 11 HE2 -0.25 0.05 0.00 -0.04 7.38 7.14 2f8fB1 PHE 11 HZ -0.20 0.06 0.03 -0.04 7.32 7.16 2f8fB1 ASN 12 H -0.62 -0.14 0.14 -0.55 8.53 7.37 2f8fB1 ASN 12 HA -0.10 0.23 0.46 -0.75 4.76 4.60 2f8fB1 ASN 12 HB2 -0.46 -0.16 0.19 -0.04 2.88 2.41 2f8fB1 ASN 12 HB3 -0.11 -0.05 -0.08 -0.04 2.79 2.50 2f8fB1 ASN 12 HD21 -0.03 0.09 0.01 -0.04 7.03 7.06 2f8fB1 ASN 12 HD22 -0.04 -0.03 -0.02 -0.04 7.74 7.61 2f8fB1 GLY 13 H 0.02 -0.13 -0.05 -0.55 8.43 7.73 2f8fB1 GLY 13 HA2 0.14 0.03 0.23 -0.51 4.01 3.90 2f8fB1 GLY 13 HA3 0.11 0.36 0.81 -0.51 4.01 4.78 2f8fB1 ARG 14 H 0.02 0.23 -0.38 -0.55 8.46 7.78 2f8fB1 ARG 14 HA -0.04 0.13 0.35 -0.75 4.34 4.03 2f8fB1 GLY 15 H -0.07 -0.06 -0.14 -0.55 8.43 7.61 2f8fB1 GLY 15 HA2 0.15 0.39 0.79 -0.51 4.01 4.83 2f8fB1 GLY 15 HA3 -0.07 -0.09 0.41 -0.51 4.01 3.75 2f8fB1 ARG 16 H -0.06 0.20 0.17 -0.55 8.46 8.23 2f8fB1 ARG 16 HA 0.06 0.17 0.42 -0.75 4.34 4.23 2f8fB1 ARG 16 HB2 -0.03 0.03 0.17 -0.04 1.90 2.02 2f8fB1 ARG 16 HB3 0.03 -0.03 0.15 -0.04 1.80 1.90 2f8fB1 ARG 16 HG2 0.14 0.05 0.06 -0.04 1.67 1.88 2f8fB1 ARG 16 HG3 -0.01 -0.03 0.12 -0.04 1.67 1.71 2f8fB1 ARG 16 HD2 -0.05 0.08 0.12 -0.04 3.22 3.34 2f8fB1 ARG 16 HD3 0.02 -0.07 0.11 -0.04 3.22 3.23 2f8fB1 ALA 17 H -0.11 -0.03 -0.28 -0.55 8.40 7.44 2f8fB1 ALA 17 HA -0.09 0.14 0.50 -0.75 4.34 4.14 2f8fB1 ALA 17 HB3 -0.26 0.02 -0.05 -0.04 1.41 1.08 2f8fB1 GLU 18 H -0.10 0.30 -0.41 -0.55 8.60 7.84 2f8fB1 GLU 18 HA -0.11 0.08 0.22 -0.75 4.29 3.73 2f8fB1 GLU 18 HB2 -0.07 0.02 0.01 -0.04 2.09 2.00 2f8fB1 GLU 18 HB3 -0.08 0.03 -0.04 -0.04 1.99 1.86 2f8fB1 GLU 18 HG2 -0.06 0.08 -0.03 -0.04 2.34 2.29 2f8fB1 GLU 18 HG3 -0.02 0.00 -0.08 -0.04 2.34 2.21 2f8fB1 SER 19 H -0.07 0.18 -0.30 -0.55 8.46 7.72 2f8fB1 SER 19 HA -0.08 0.07 0.32 -0.75 4.49 4.04 2f8fB1 SER 19 HB2 -0.04 0.00 -0.05 -0.04 3.95 3.82 2f8fB1 SER 19 HB3 -0.05 0.00 -0.06 -0.04 3.93 3.78 2f8fB1 ILE 20 H -0.10 0.18 -0.32 -0.55 8.25 7.46 2f8fB1 ILE 20 HA -0.11 0.03 0.46 -0.75 4.18 3.80 2f8fB1 ILE 20 HB -0.15 0.11 0.11 -0.04 1.89 1.91 2f8fB1 ILE 20 HG12 -0.04 -0.03 -0.09 -0.04 1.49 1.29 2f8fB1 ILE 20 HG13 -0.05 -0.04 0.01 -0.04 1.21 1.08 2f8fB1 ILE 20 HG23 -0.16 0.01 -0.22 -0.04 0.93 0.53 2f8fB1 ILE 20 HD13 -0.02 -0.03 -0.09 -0.04 0.88 0.70 2f8fB1 ARG 21 H -0.24 0.48 -0.06 -0.55 8.46 8.08 2f8fB1 ARG 21 HA -0.67 0.04 0.34 -0.75 4.34 3.30 2f8fB1 ARG 21 HB2 -0.18 0.04 0.06 -0.04 1.90 1.78 2f8fB1 ARG 21 HB3 -0.19 0.05 -0.06 -0.04 1.80 1.56 2f8fB1 ARG 21 HG2 -0.34 0.01 -0.08 -0.04 1.67 1.21 2f8fB1 ARG 21 HG3 -0.28 -0.00 -0.11 -0.04 1.67 1.24 2f8fB1 ARG 21 HD2 -0.02 0.06 -0.10 -0.04 3.22 3.12 2f8fB1 ARG 21 HD3 0.12 0.05 -0.08 -0.04 3.22 3.27 2f8fB1 MET 22 H -0.23 0.72 -0.07 -0.55 8.47 8.34 2f8fB1 MET 22 HA -0.39 0.04 0.39 -0.75 4.52 3.81 2f8fB1 MET 22 HB2 -0.12 0.04 0.04 -0.04 2.15 2.06 2f8fB1 MET 22 HB3 -0.11 -0.07 -0.07 -0.04 2.03 1.74 2f8fB1 MET 22 HG2 -0.07 0.01 -0.02 -0.04 2.63 2.51 2f8fB1 MET 22 HG3 -0.08 0.04 -0.01 -0.04 2.56 2.48 2f8fB1 MET 22 HE3 0.07 0.01 -0.10 -0.04 2.10 2.04 2f8fB1 THR 23 H -0.16 0.44 -0.30 -0.55 8.28 7.71 2f8fB1 THR 23 HA -0.10 0.04 0.53 -0.75 4.39 4.11 2f8fB1 THR 23 HB -0.06 -0.07 0.00 -0.04 4.32 4.16 2f8fB1 THR 23 HG23 -0.07 0.02 0.10 -0.04 1.22 1.22 2f8fB1 LEU 24 H -0.22 0.51 -0.09 -0.55 8.37 8.03 2f8fB1 LEU 24 HA -0.17 0.02 0.48 -0.75 4.35 3.92 2f8fB1 LEU 24 HB2 -0.44 0.10 0.11 -0.04 1.64 1.37 2f8fB1 LEU 24 HB3 -0.07 0.19 -0.06 -0.04 1.64 1.67 2f8fB1 LEU 24 HG -0.23 0.07 -0.02 -0.04 1.64 1.42 2f8fB1 LEU 24 HD13 -0.42 -0.03 -0.21 -0.04 0.93 0.24 2f8fB1 LEU 24 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.65 2f8fB1 VAL 25 H -0.19 0.62 -0.13 -0.55 8.24 7.99 2f8fB1 VAL 25 HA -0.03 0.05 0.35 -0.75 4.13 3.74 2f8fB1 VAL 25 HB -0.30 0.04 0.10 -0.04 2.12 1.92 2f8fB1 VAL 25 HG13 -0.06 -0.02 -0.31 -0.04 0.97 0.54 2f8fB1 VAL 25 HG23 -0.39 0.04 -0.05 -0.04 0.95 0.52 2f8fB1 ALA 26 H -0.12 0.56 -0.14 -0.55 8.40 8.15 2f8fB1 ALA 26 HA -0.05 -0.07 0.37 -0.75 4.34 3.84 2f8fB1 ALA 26 HB3 -0.06 0.00 0.06 -0.04 1.41 1.37 2f8fB1 ALA 27 H -0.14 0.38 -0.42 -0.55 8.40 7.67 2f8fB1 ALA 27 HA -0.10 0.09 0.56 -0.75 4.34 4.13 2f8fB1 ALA 27 HB3 -0.52 -0.02 0.05 -0.04 1.41 0.88 2f8fB1 GLY 28 H -0.08 0.34 -0.58 -0.55 8.43 7.57 2f8fB1 GLY 28 HA2 -0.03 0.02 0.28 -0.51 4.01 3.77 2f8fB1 GLY 28 HA3 -0.03 -0.02 0.50 -0.51 4.01 3.95 2f8fB1 VAL 29 H -0.08 0.73 0.01 -0.55 8.24 8.35 2f8fB1 VAL 29 HA -0.02 0.14 0.90 -0.75 4.13 4.39 2f8fB1 VAL 29 HB -0.13 -0.06 0.06 -0.04 2.12 1.96 2f8fB1 VAL 29 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 2f8fB1 VAL 29 HG23 -0.22 0.01 -0.16 -0.04 0.95 0.54 2f8fB1 ASN 30 H 0.02 0.13 0.11 -0.55 8.53 8.24 2f8fB1 ASN 30 HA -0.02 0.10 0.46 -0.75 4.76 4.55 2f8fB1 ASN 30 HB2 0.00 -0.00 0.08 -0.04 2.88 2.93 2f8fB1 ASN 30 HB3 -0.04 0.01 0.00 -0.04 2.79 2.72 2f8fB1 ASN 30 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 2f8fB1 ASN 30 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 2f8fB1 TYR 31 H -0.30 0.28 0.23 -0.55 8.29 7.95 2f8fB1 TYR 31 HA -0.10 0.14 0.72 -0.75 4.56 4.57 2f8fB1 TYR 31 HB2 -0.07 -0.01 -0.05 -0.04 3.06 2.89 2f8fB1 TYR 31 HB3 -0.07 0.09 -0.33 -0.04 2.98 2.63 2f8fB1 TYR 31 HD2 -0.04 0.15 -0.35 -0.04 7.15 6.87 2f8fB1 TYR 31 HE2 -0.07 -0.00 -0.13 -0.04 6.85 6.62 2f8fB1 GLU 32 H 0.02 0.79 0.44 -0.55 8.60 9.30 2f8fB1 GLU 32 HA -0.01 0.13 0.93 -0.75 4.29 4.58 2f8fB1 GLU 32 HB2 0.10 0.01 -0.01 -0.04 2.09 2.15 2f8fB1 GLU 32 HB3 -0.02 -0.01 0.12 -0.04 1.99 2.04 2f8fB1 GLU 32 HG2 0.10 0.05 -0.34 -0.04 2.34 2.11 2f8fB1 GLU 32 HG3 0.08 0.01 0.03 -0.04 2.34 2.42 2f8fB1 ASP 33 H 0.09 0.19 0.17 -0.55 8.40 8.31 2f8fB1 ASP 33 HA 0.39 0.15 0.81 -0.75 4.63 5.22 2f8fB1 ASP 33 HB2 0.17 0.01 0.17 -0.04 2.71 3.02 2f8fB1 ASP 33 HB3 0.37 -0.02 -0.06 -0.04 2.70 2.95 2f8fB1 GLU 34 H 0.25 0.73 0.26 -0.55 8.60 9.29 2f8fB1 GLU 34 HA 0.00 0.14 0.77 -0.75 4.29 4.44 2f8fB1 GLU 34 HB2 0.07 0.04 -0.09 -0.04 2.09 2.06 2f8fB1 GLU 34 HB3 0.07 -0.02 0.04 -0.04 1.99 2.03 2f8fB1 GLU 34 HG2 0.00 -0.07 -0.27 -0.04 2.34 1.96 2f8fB1 GLU 34 HG3 0.01 0.04 -0.05 -0.04 2.34 2.30 2f8fB1 ARG 35 H -0.17 0.21 0.05 -0.55 8.46 7.99 2f8fB1 ARG 35 HA -0.99 0.28 0.96 -0.75 4.34 3.84 2f8fB1 ARG 35 HB2 -0.33 -0.03 -0.06 -0.04 1.90 1.43 2f8fB1 ARG 35 HB3 -0.17 -0.01 0.01 -0.04 1.80 1.59 2f8fB1 ARG 35 HG2 -0.24 0.10 -0.09 -0.04 1.67 1.40 2f8fB1 ARG 35 HG3 -0.71 -0.15 -0.25 -0.04 1.67 0.52 2f8fB1 ARG 35 HD2 0.15 -0.05 -0.15 -0.04 3.22 3.13 2f8fB1 ARG 35 HD3 -0.00 -0.04 -0.09 -0.04 3.22 3.04 2f8fB1 ILE 36 H -0.27 0.72 0.39 -0.55 8.25 8.54 2f8fB1 ILE 36 HA -0.02 0.09 0.70 -0.75 4.18 4.19 2f8fB1 ILE 36 HB -0.11 -0.07 -0.03 -0.04 1.89 1.64 2f8fB1 ILE 36 HG12 -0.05 0.02 -0.07 -0.04 1.49 1.34 2f8fB1 ILE 36 HG13 0.13 -0.00 -0.15 -0.04 1.21 1.15 2f8fB1 ILE 36 HG23 0.21 0.04 -0.20 -0.04 0.93 0.94 2f8fB1 ILE 36 HD13 0.07 0.02 -0.24 -0.04 0.88 0.69 2f8fB1 SER 37 H 0.01 0.14 0.14 -0.55 8.46 8.21 2f8fB1 SER 37 HA -0.02 0.20 0.67 -0.75 4.49 4.60 2f8fB1 SER 37 HB2 0.09 -0.02 0.15 -0.04 3.95 4.12 2f8fB1 SER 37 HB3 0.04 0.14 0.11 -0.04 3.93 4.17 2f8fB1 PHE 38 H 0.13 0.21 0.18 -0.55 8.34 8.31 2f8fB1 PHE 38 HA 0.00 0.11 0.48 -0.75 4.62 4.46 2f8fB1 PHE 38 HB2 0.02 -0.04 0.18 -0.04 3.15 3.27 2f8fB1 PHE 38 HB3 0.02 0.07 -0.03 -0.04 3.06 3.08 2f8fB1 PHE 38 HD2 0.01 -0.00 0.08 -0.04 7.28 7.32 2f8fB1 PHE 38 HE2 -0.00 0.03 0.03 -0.04 7.38 7.39 2f8fB1 PHE 38 HZ 0.02 0.01 0.02 -0.04 7.32 7.33 2f8fB1 GLN 39 H 0.18 0.07 -0.13 -0.55 8.47 8.04 2f8fB1 GLN 39 HA 0.11 0.12 0.35 -0.75 4.36 4.19 2f8fB1 GLN 39 HB2 0.06 0.06 0.08 -0.04 2.15 2.30 2f8fB1 GLN 39 HB3 0.09 -0.03 0.10 -0.04 2.02 2.13 2f8fB1 GLN 39 HG2 0.07 -0.10 -0.04 -0.04 2.40 2.28 2f8fB1 GLN 39 HG3 0.06 0.07 -0.44 -0.04 2.39 2.03 2f8fB1 GLN 39 HE21 0.03 0.03 -0.00 -0.04 6.97 6.99 2f8fB1 GLN 39 HE22 0.05 -0.04 0.02 -0.04 7.69 7.68 2f8fB1 ASP 40 H 0.11 0.14 -0.45 -0.55 8.40 7.65 2f8fB1 ASP 40 HA 0.06 0.16 0.57 -0.75 4.63 4.67 2f8fB1 ASP 40 HB2 0.08 -0.05 0.08 -0.04 2.71 2.78 2f8fB1 ASP 40 HB3 0.08 0.02 0.05 -0.04 2.70 2.81 2f8fB1 TRP 41 H 0.24 0.36 -0.24 -0.55 7.97 7.78 2f8fB1 TRP 41 HA -0.07 -0.05 0.28 -0.75 4.62 4.04 2f8fB1 TRP 41 HB2 -0.17 0.03 0.02 -0.04 3.23 3.07 2f8fB1 TRP 41 HB3 -0.08 0.16 0.14 -0.04 3.23 3.40 2f8fB1 TRP 41 HD1 -0.13 0.03 -0.04 -0.04 7.22 7.04 2f8fB1 TRP 41 HE1 -0.15 0.04 -0.02 -0.04 10.20 10.03 2f8fB1 TRP 41 HE3 -0.07 -0.03 -0.09 -0.04 7.59 7.36 2f8fB1 TRP 41 HZ2 -0.08 0.24 -0.01 -0.04 7.44 7.54 2f8fB1 TRP 41 HZ3 -0.02 0.02 -0.28 -0.04 7.13 6.82 2f8fB1 TRP 41 HH2 -0.04 0.00 -0.42 -0.04 7.19 6.69 2f8fB1 PRO 42 HA -0.32 0.05 0.39 -0.51 4.44 4.06 2f8fB1 PRO 42 HB2 -0.04 0.03 0.01 -0.04 2.28 2.23 2f8fB1 PRO 42 HB3 -0.08 0.02 0.06 -0.04 2.02 1.98 2f8fB1 PRO 42 HG2 0.03 0.06 0.05 -0.04 2.03 2.12 2f8fB1 PRO 42 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 2f8fB1 PRO 42 HD2 0.09 0.19 -0.24 -0.04 3.68 3.68 2f8fB1 PRO 42 HD3 0.19 0.17 0.13 -0.04 3.65 4.09 2f8fB1 LYS 43 H -0.06 0.18 -0.39 -0.55 8.42 7.60 2f8fB1 LYS 43 HA -0.11 0.11 0.57 -0.75 4.32 4.14 2f8fB1 LYS 43 HB2 -0.02 0.05 -0.02 -0.04 1.87 1.84 2f8fB1 LYS 43 HB3 -0.03 -0.02 0.06 -0.04 1.79 1.75 2f8fB1 LYS 43 HG2 -0.03 -0.05 -0.01 -0.04 1.46 1.34 2f8fB1 LYS 43 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 2f8fB1 LYS 43 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 2f8fB1 LYS 43 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 2f8fB1 LYS 43 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2f8fB1 LYS 43 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2f8fB1 ILE 44 H -0.06 0.39 0.03 -0.55 8.25 8.05 2f8fB1 ILE 44 HA -0.02 0.08 0.56 -0.75 4.18 4.04 2f8fB1 ILE 44 HB 0.23 0.01 0.02 -0.04 1.89 2.11 2f8fB1 ILE 44 HG12 0.06 0.07 -0.01 -0.04 1.49 1.57 2f8fB1 ILE 44 HG13 0.13 -0.09 -0.08 -0.04 1.21 1.12 2f8fB1 ILE 44 HG23 0.23 -0.02 -0.19 -0.04 0.93 0.91 2f8fB1 ILE 44 HD13 0.08 0.00 -0.06 -0.04 0.88 0.85 2f8fB1 LYS 45 H -0.72 0.69 -0.04 -0.55 8.42 7.79 2f8fB1 LYS 45 HA -1.08 -0.07 0.26 -0.75 4.32 2.67 2f8fB1 LYS 45 HB2 -2.33 -0.05 0.01 -0.04 1.87 -0.54 2f8fB1 LYS 45 HB3 -0.78 0.15 0.05 -0.04 1.79 1.16 2f8fB1 LYS 45 HG2 -0.42 -0.01 -0.27 -0.04 1.46 0.72 2f8fB1 LYS 45 HG3 -0.61 0.04 0.01 -0.04 1.46 0.86 2f8fB1 LYS 45 HD2 -0.57 -0.06 -0.02 -0.04 1.69 1.00 2f8fB1 LYS 45 HD3 -0.42 0.00 -0.02 -0.04 1.68 1.20 2f8fB1 LYS 45 HE2 -0.10 -0.06 -0.00 -0.04 2.99 2.79 2f8fB1 LYS 45 HE3 -0.14 -0.03 -0.01 -0.04 2.99 2.76 2f8fB1 PRO 46 HA -0.19 0.07 0.52 -0.51 4.44 4.33 2f8fB1 PRO 46 HB2 -0.12 -0.00 -0.01 -0.04 2.28 2.11 2f8fB1 PRO 46 HB3 -0.14 -0.03 0.08 -0.04 2.02 1.88 2f8fB1 PRO 46 HG2 -0.13 0.13 -0.02 -0.04 2.03 1.96 2f8fB1 PRO 46 HG3 -0.15 -0.00 0.05 -0.04 2.03 1.89 2f8fB1 PRO 46 HD2 -0.29 0.07 -0.52 -0.04 3.68 2.91 2f8fB1 PRO 46 HD3 -0.32 0.12 0.04 -0.04 3.65 3.45 2f8fB1 THR 47 H -0.15 0.41 -0.42 -0.55 8.28 7.58 2f8fB1 THR 47 HA -0.11 0.08 0.68 -0.75 4.39 4.29 2f8fB1 THR 47 HB 0.03 -0.09 0.09 -0.04 4.32 4.32 2f8fB1 THR 47 HG23 -0.02 0.01 0.00 -0.04 1.22 1.17 2f8fB1 ILE 48 H -0.18 0.44 -0.23 -0.55 8.25 7.72 2f8fB1 ILE 48 HA -0.72 0.15 0.77 -0.75 4.18 3.62 2f8fB1 ILE 48 HB 0.01 -0.04 -0.01 -0.04 1.89 1.82 2f8fB1 ILE 48 HG12 0.06 0.21 -0.19 -0.04 1.49 1.54 2f8fB1 ILE 48 HG13 0.41 -0.11 -0.24 -0.04 1.21 1.23 2f8fB1 ILE 48 HG23 -0.02 0.02 -0.18 -0.04 0.93 0.71 2f8fB1 ILE 48 HD13 0.21 -0.01 -0.20 -0.04 0.88 0.84 2f8fB1 PRO 49 HA -0.25 0.05 0.49 -0.51 4.44 4.23 2f8fB1 PRO 49 HB2 -0.18 -0.01 -0.04 -0.04 2.28 2.01 2f8fB1 PRO 49 HB3 -0.31 0.04 0.08 -0.04 2.02 1.80 2f8fB1 PRO 49 HG2 -0.49 -0.03 0.05 -0.04 2.03 1.53 2f8fB1 PRO 49 HG3 -1.10 0.03 0.06 -0.04 2.03 0.98 2f8fB1 PRO 49 HD2 -1.96 0.06 0.25 -0.04 3.68 1.99 2f8fB1 PRO 49 HD3 -1.35 0.26 0.11 -0.04 3.65 2.64 2f8fB1 GLY 50 H -0.10 0.17 0.16 -0.55 8.43 8.11 2f8fB1 GLY 50 HA2 -0.03 -0.01 0.36 -0.51 4.01 3.82 2f8fB1 GLY 50 HA3 -0.02 0.10 0.69 -0.51 4.01 4.26 2f8fB1 GLY 51 H -0.08 0.58 -0.47 -0.55 8.43 7.92 2f8fB1 GLY 51 HA2 -0.06 0.25 0.29 -0.51 4.01 3.99 2f8fB1 GLY 51 HA3 -0.03 -0.01 0.31 -0.51 4.01 3.77 2f8fB1 ARG 52 H 0.11 0.20 -0.34 -0.55 8.46 7.88 2f8fB1 ARG 52 HA 0.30 0.13 0.85 -0.75 4.34 4.87 2f8fB1 ARG 52 HB2 0.08 -0.06 -0.11 -0.04 1.90 1.78 2f8fB1 ARG 52 HB3 0.10 -0.00 0.00 -0.04 1.80 1.85 2f8fB1 ARG 52 HG2 0.12 0.11 -0.21 -0.04 1.67 1.65 2f8fB1 ARG 52 HG3 0.07 0.23 -0.27 -0.04 1.67 1.66 2f8fB1 ARG 52 HD2 0.06 -0.04 -0.01 -0.04 3.22 3.19 2f8fB1 ARG 52 HD3 0.05 0.01 -0.03 -0.04 3.22 3.21 2f8fB1 LEU 53 H 0.04 0.14 0.13 -0.55 8.37 8.12 2f8fB1 LEU 53 HA 0.12 0.24 0.65 -0.75 4.35 4.60 2f8fB1 LEU 53 HB2 0.07 -0.04 0.05 -0.04 1.64 1.68 2f8fB1 LEU 53 HB3 0.11 -0.07 0.12 -0.04 1.64 1.75 2f8fB1 LEU 53 HG -0.40 0.04 -0.25 -0.04 1.64 0.98 2f8fB1 LEU 53 HD13 -0.20 -0.03 -0.19 -0.04 0.93 0.46 2f8fB1 LEU 53 HD23 0.21 0.07 -0.26 -0.04 0.89 0.87 2f8fB1 PRO 54 HA 0.13 0.21 0.56 -0.51 4.44 4.82 2f8fB1 PRO 54 HB2 0.07 0.12 -0.01 -0.04 2.28 2.43 2f8fB1 PRO 54 HB3 0.08 -0.13 0.12 -0.04 2.02 2.05 2f8fB1 PRO 54 HG2 0.03 0.00 -0.02 -0.04 2.03 2.00 2f8fB1 PRO 54 HG3 -0.01 -0.10 -0.25 -0.04 2.03 1.63 2f8fB1 PRO 54 HD2 0.03 0.08 0.35 -0.04 3.68 4.10 2f8fB1 PRO 54 HD3 -0.02 -0.06 0.24 -0.04 3.65 3.77 2f8fB1 ALA 55 H 0.19 0.57 0.41 -0.55 8.40 9.01 2f8fB1 ALA 55 HA 0.18 0.17 0.78 -0.75 4.34 4.71 2f8fB1 ALA 55 HB3 0.36 0.05 0.08 -0.04 1.41 1.86 2f8fB1 VAL 56 H 0.19 0.76 0.37 -0.55 8.24 9.01 2f8fB1 VAL 56 HA 0.04 0.32 1.13 -0.75 4.13 4.87 2f8fB1 VAL 56 HB 0.03 -0.05 0.11 -0.04 2.12 2.17 2f8fB1 VAL 56 HG13 -0.03 0.01 -0.19 -0.04 0.97 0.72 2f8fB1 VAL 56 HG23 0.00 -0.02 -0.17 -0.04 0.95 0.71 2f8fB1 LYS 57 H -0.12 0.64 0.36 -0.55 8.42 8.74 2f8fB1 LYS 57 HA -0.77 0.17 1.01 -0.75 4.32 3.98 2f8fB1 LYS 57 HB2 -0.86 -0.02 0.01 -0.04 1.87 0.96 2f8fB1 LYS 57 HB3 -0.31 -0.04 0.18 -0.04 1.79 1.58 2f8fB1 LYS 57 HG2 -0.50 0.03 -0.21 -0.04 1.46 0.74 2f8fB1 LYS 57 HG3 -1.58 0.01 -0.03 -0.04 1.46 -0.19 2f8fB1 LYS 57 HD2 -0.27 -0.01 -0.05 -0.04 1.69 1.31 2f8fB1 LYS 57 HD3 -0.15 -0.02 -0.07 -0.04 1.68 1.40 2f8fB1 LYS 57 HE2 -0.12 0.01 -0.09 -0.04 2.99 2.76 2f8fB1 LYS 57 HE3 -0.14 0.01 -0.06 -0.04 2.99 2.76 2f8fB1 ILE 58 H -0.30 0.78 0.37 -0.55 8.25 8.55 2f8fB1 ILE 58 HA -0.10 0.41 1.23 -0.75 4.18 4.95 2f8fB1 ILE 58 HB -0.07 -0.04 0.12 -0.04 1.89 1.86 2f8fB1 ILE 58 HG12 -0.07 0.01 -0.23 -0.04 1.49 1.16 2f8fB1 ILE 58 HG13 -0.08 0.01 -0.26 -0.04 1.21 0.83 2f8fB1 ILE 58 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.66 2f8fB1 ILE 58 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.71 2f8fB1 THR 59 H 0.00 0.65 0.35 -0.55 8.28 8.73 2f8fB1 THR 59 HA -0.01 0.38 1.00 -0.75 4.39 5.00 2f8fB1 THR 59 HB 0.10 -0.04 0.19 -0.04 4.32 4.54 2f8fB1 THR 59 HG23 -0.01 0.07 -0.09 -0.04 1.22 1.15 2f8fB1 ASP 60 H 0.05 0.31 0.19 -0.55 8.40 8.40 2f8fB1 ASP 60 HA 0.02 0.22 0.49 -0.75 4.63 4.61 2f8fB1 ASP 60 HB2 0.05 -0.01 0.15 -0.04 2.71 2.86 2f8fB1 ASP 60 HB3 0.08 0.07 0.04 -0.04 2.70 2.84 2f8fB1 ASN 61 H -0.07 0.21 0.09 -0.55 8.53 8.21 2f8fB1 ASN 61 HA -0.08 0.20 0.53 -0.75 4.76 4.66 2f8fB1 ASN 61 HB2 -0.13 -0.00 0.14 -0.04 2.88 2.85 2f8fB1 ASN 61 HB3 -0.09 0.12 0.16 -0.04 2.79 2.93 2f8fB1 ASN 61 HD21 -0.23 -0.03 -0.02 -0.04 7.03 6.71 2f8fB1 ASN 61 HD22 -0.14 0.01 0.01 -0.04 7.74 7.58 2f8fB1 HIS 62 H -0.09 -0.06 -0.27 -0.55 8.41 7.45 2f8fB1 HIS 62 HA -0.08 0.19 0.70 -0.75 4.63 4.69 2f8fB1 HIS 62 HB2 -0.20 -0.13 0.00 -0.04 3.26 2.89 2f8fB1 HIS 62 HB3 -0.27 0.05 0.01 -0.04 3.20 2.95 2f8fB1 HIS 62 HD2 0.09 -0.02 0.00 -0.04 6.97 7.00 2f8fB1 HIS 62 HE1 0.01 0.02 -0.03 -0.04 7.75 7.71 2f8fB1 GLY 63 H -0.03 0.10 -0.30 -0.55 8.43 7.65 2f8fB1 GLY 63 HA2 -0.04 0.11 0.23 -0.51 4.01 3.81 2f8fB1 GLY 63 HA3 -0.07 0.16 0.65 -0.51 4.01 4.25 2f8fB1 HIS 64 H -0.07 -0.10 -0.03 -0.55 8.41 7.67 2f8fB1 HIS 64 HA 0.03 0.16 0.69 -0.75 4.63 4.75 2f8fB1 HIS 64 HB2 0.04 -0.09 0.04 -0.04 3.26 3.21 2f8fB1 HIS 64 HB3 0.03 0.09 0.03 -0.04 3.20 3.30 2f8fB1 HIS 64 HD2 0.02 0.05 -0.01 -0.04 6.97 6.98 2f8fB1 HIS 64 HE1 -0.15 0.01 -0.03 -0.04 7.75 7.53 2f8fB1 VAL 65 H 0.12 0.16 0.18 -0.55 8.24 8.15 2f8fB1 VAL 65 HA -0.06 0.36 1.04 -0.75 4.13 4.72 2f8fB1 VAL 65 HB 0.06 -0.04 0.06 -0.04 2.12 2.16 2f8fB1 VAL 65 HG13 -0.47 -0.00 -0.14 -0.04 0.97 0.31 2f8fB1 VAL 65 HG23 0.03 0.01 -0.10 -0.04 0.95 0.85 2f8fB1 LYS 66 H -0.11 0.76 0.36 -0.55 8.42 8.87 2f8fB1 LYS 66 HA 0.04 0.12 0.72 -0.75 4.32 4.45 2f8fB1 LYS 66 HB2 -0.04 -0.01 0.14 -0.04 1.87 1.93 2f8fB1 LYS 66 HB3 -0.01 0.03 0.02 -0.04 1.79 1.78 2f8fB1 LYS 66 HG2 0.02 0.07 0.06 -0.04 1.46 1.56 2f8fB1 LYS 66 HG3 0.02 -0.03 -0.17 -0.04 1.46 1.23 2f8fB1 LYS 66 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 2f8fB1 LYS 66 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 2f8fB1 LYS 66 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 2f8fB1 LYS 66 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 2f8fB1 TRP 67 H 0.26 0.17 0.13 -0.55 7.97 7.98 2f8fB1 TRP 67 HA 0.01 0.26 1.09 -0.75 4.62 5.23 2f8fB1 TRP 67 HB2 0.01 -0.04 0.14 -0.04 3.23 3.30 2f8fB1 TRP 67 HB3 0.02 0.03 -0.04 -0.04 3.23 3.20 2f8fB1 TRP 67 HD1 0.02 -0.01 -0.06 -0.04 7.22 7.13 2f8fB1 TRP 67 HE1 0.03 0.01 -0.02 -0.04 10.20 10.18 2f8fB1 TRP 67 HE3 0.04 0.03 -0.03 -0.04 7.59 7.60 2f8fB1 TRP 67 HZ2 0.04 0.02 -0.01 -0.04 7.44 7.45 2f8fB1 TRP 67 HZ3 0.07 -0.07 -0.14 -0.04 7.13 6.94 2f8fB1 TRP 67 HH2 0.07 -0.03 -0.09 -0.04 7.19 7.10 2f8fB1 MET 68 H 0.20 0.74 0.41 -0.55 8.47 9.28 2f8fB1 MET 68 HA 0.08 0.17 0.92 -0.75 4.52 4.93 2f8fB1 MET 68 HB2 0.02 -0.09 0.11 -0.04 2.15 2.16 2f8fB1 MET 68 HB3 -0.02 0.01 0.06 -0.04 2.03 2.04 2f8fB1 MET 68 HG2 -0.10 0.08 -0.15 -0.04 2.63 2.42 2f8fB1 MET 68 HG3 -0.04 0.02 -0.29 -0.04 2.56 2.21 2f8fB1 MET 68 HE3 -0.63 0.00 -0.03 -0.04 2.10 1.40 2f8fB1 VAL 69 H 0.06 0.24 0.17 -0.55 8.24 8.16 2f8fB1 VAL 69 HA 0.10 0.20 0.81 -0.75 4.13 4.49 2f8fB1 VAL 69 HB 0.07 0.00 0.17 -0.04 2.12 2.32 2f8fB1 VAL 69 HG13 0.09 0.08 -0.16 -0.04 0.97 0.94 2f8fB1 VAL 69 HG23 0.04 -0.00 -0.12 -0.04 0.95 0.82 2f8fB1 GLU 70 H 0.06 0.27 0.09 -0.55 8.60 8.47 2f8fB1 GLU 70 HA 0.04 0.02 0.40 -0.75 4.29 4.00 2f8fB1 GLU 70 HB2 0.03 0.00 0.40 -0.04 2.09 2.48 2f8fB1 GLU 70 HB3 0.04 0.00 0.09 -0.04 1.99 2.08 2f8fB1 GLU 70 HG2 0.03 0.00 -0.41 -0.04 2.34 1.93 2f8fB1 GLU 70 HG3 0.03 0.04 -0.05 -0.04 2.34 2.32 2f8fB1 SER 71 H 0.04 0.22 0.10 -0.55 8.46 8.27 2f8fB1 SER 71 HA 0.02 0.08 0.08 -0.75 4.49 3.92 2f8fB1 SER 71 HB2 0.01 0.19 0.03 -0.04 3.95 4.13 2f8fB1 SER 71 HB3 0.02 0.02 0.07 -0.04 3.93 3.99 2f8fB1 LEU 72 H 0.03 0.12 -0.11 -0.55 8.37 7.87 2f8fB1 LEU 72 HA 0.02 0.08 0.49 -0.75 4.35 4.18 2f8fB1 LEU 72 HB2 0.03 0.04 0.03 -0.04 1.64 1.70 2f8fB1 LEU 72 HB3 0.02 0.04 0.03 -0.04 1.64 1.70 2f8fB1 LEU 72 HG 0.03 -0.04 -0.02 -0.04 1.64 1.57 2f8fB1 LEU 72 HD13 0.02 0.03 -0.03 -0.04 0.93 0.90 2f8fB1 LEU 72 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.78 2f8fB1 ALA 73 H 0.04 0.18 -0.22 -0.55 8.40 7.85 2f8fB1 ALA 73 HA 0.06 0.07 0.64 -0.75 4.34 4.35 2f8fB1 ALA 73 HB3 0.04 0.08 0.12 -0.04 1.41 1.61 2f8fB1 ILE 74 H 0.04 0.54 -0.16 -0.55 8.25 8.12 2f8fB1 ILE 74 HA 0.05 0.08 0.42 -0.75 4.18 3.97 2f8fB1 ILE 74 HB 0.02 0.09 -0.02 -0.04 1.89 1.93 2f8fB1 ILE 74 HG12 0.01 -0.03 -0.15 -0.04 1.49 1.28 2f8fB1 ILE 74 HG13 0.03 0.24 -0.28 -0.04 1.21 1.16 2f8fB1 ILE 74 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.70 2f8fB1 ILE 74 HD13 0.05 -0.02 -0.51 -0.04 0.88 0.36 2f8fB1 ALA 75 H 0.02 0.58 -0.05 -0.55 8.40 8.41 2f8fB1 ALA 75 HA -0.00 0.06 0.32 -0.75 4.34 3.97 2f8fB1 ALA 75 HB3 -0.01 -0.00 -0.07 -0.04 1.41 1.28 2f8fB1 ARG 76 H 0.05 0.49 -0.31 -0.55 8.46 8.13 2f8fB1 ARG 76 HA 0.04 -0.03 0.44 -0.75 4.34 4.03 2f8fB1 ARG 76 HB2 0.07 0.15 0.22 -0.04 1.90 2.30 2f8fB1 ARG 76 HB3 0.08 -0.02 -0.03 -0.04 1.80 1.80 2f8fB1 ARG 76 HG2 0.06 -0.08 0.02 -0.04 1.67 1.63 2f8fB1 ARG 76 HG3 0.03 0.03 0.07 -0.04 1.67 1.76 2f8fB1 ARG 76 HD2 0.05 0.02 -0.03 -0.04 3.22 3.22 2f8fB1 ARG 76 HD3 0.09 -0.01 -0.01 -0.04 3.22 3.25 2f8fB1 TYR 77 H 0.17 0.54 -0.24 -0.55 8.29 8.22 2f8fB1 TYR 77 HA -0.00 -0.00 0.41 -0.75 4.56 4.21 2f8fB1 TYR 77 HB2 0.01 0.01 0.11 -0.04 3.06 3.15 2f8fB1 TYR 77 HB3 0.01 0.13 0.19 -0.04 2.98 3.26 2f8fB1 TYR 77 HD2 -0.00 0.01 -0.09 -0.04 7.15 7.02 2f8fB1 TYR 77 HE2 -0.01 0.00 -0.06 -0.04 6.85 6.74 2f8fB1 MET 78 H 0.14 0.54 -0.18 -0.55 8.47 8.42 2f8fB1 MET 78 HA -0.04 0.05 0.36 -0.75 4.52 4.15 2f8fB1 MET 78 HB2 0.02 0.04 0.08 -0.04 2.15 2.25 2f8fB1 MET 78 HB3 0.02 0.00 -0.11 -0.04 2.03 1.91 2f8fB1 MET 78 HG2 0.11 0.00 -0.07 -0.04 2.63 2.63 2f8fB1 MET 78 HG3 0.20 0.00 -0.02 -0.04 2.56 2.70 2f8fB1 MET 78 HE3 -0.01 -0.01 -0.14 -0.04 2.10 1.90 2f8fB1 ALA 79 H 0.00 0.64 -0.15 -0.55 8.40 8.35 2f8fB1 ALA 79 HA 0.00 0.08 0.26 -0.75 4.34 3.93 2f8fB1 ALA 79 HB3 0.00 -0.01 -0.02 -0.04 1.41 1.35 2f8fB1 LYS 80 H -0.06 0.66 -0.25 -0.55 8.42 8.22 2f8fB1 LYS 80 HA -0.06 -0.09 0.44 -0.75 4.32 3.85 2f8fB1 LYS 80 HB2 -0.04 -0.03 0.09 -0.04 1.87 1.86 2f8fB1 LYS 80 HB3 -0.14 0.13 0.18 -0.04 1.79 1.92 2f8fB1 LYS 80 HG2 -0.09 -0.02 -0.03 -0.04 1.46 1.27 2f8fB1 LYS 80 HG3 -0.16 0.05 -0.30 -0.04 1.46 1.01 2f8fB1 LYS 80 HD2 -0.07 -0.05 0.05 -0.04 1.69 1.58 2f8fB1 LYS 80 HD3 -0.09 -0.02 -0.01 -0.04 1.68 1.52 2f8fB1 LYS 80 HE2 -0.08 0.01 -0.06 -0.04 2.99 2.82 2f8fB1 LYS 80 HE3 -0.07 0.01 -0.04 -0.04 2.99 2.85 2f8fB1 LYS 81 H -0.31 0.54 -0.08 -0.55 8.42 8.01 2f8fB1 LYS 81 HA -0.38 -0.02 0.44 -0.75 4.32 3.61 2f8fB1 LYS 81 HB2 -0.55 0.04 0.14 -0.04 1.87 1.46 2f8fB1 LYS 81 HB3 -0.33 0.15 0.08 -0.04 1.79 1.65 2f8fB1 LYS 81 HG2 -0.62 0.02 -0.04 -0.04 1.46 0.78 2f8fB1 LYS 81 HG3 -0.35 -0.06 0.07 -0.04 1.46 1.08 2f8fB1 LYS 81 HD2 -0.16 0.01 -0.04 -0.04 1.69 1.47 2f8fB1 LYS 81 HD3 -0.17 -0.02 -0.03 -0.04 1.68 1.43 2f8fB1 LYS 81 HE2 -0.19 -0.02 -0.01 -0.04 2.99 2.73 2f8fB1 LYS 81 HE3 -0.48 0.01 -0.04 -0.04 2.99 2.44 2f8fB1 HIS 82 H -0.12 0.25 -0.57 -0.55 8.41 7.42 2f8fB1 HIS 82 HA -0.28 0.22 0.93 -0.75 4.63 4.74 2f8fB1 HIS 82 HB2 -0.09 -0.01 0.03 -0.04 3.26 3.16 2f8fB1 HIS 82 HB3 -0.06 -0.00 0.15 -0.04 3.20 3.25 2f8fB1 HIS 82 HD2 -0.11 0.12 -0.06 -0.04 6.97 6.88 2f8fB1 HIS 82 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.61 2f8fB1 HIS 83 H -0.37 0.42 -0.29 -0.55 8.41 7.63 2f8fB1 HIS 83 HA -0.02 -0.01 0.31 -0.75 4.63 4.16 2f8fB1 HIS 83 HB2 0.01 0.18 -0.08 -0.04 3.26 3.33 2f8fB1 HIS 83 HB3 -0.00 -0.10 0.14 -0.04 3.20 3.19 2f8fB1 HIS 83 HD2 -0.01 0.03 -0.12 -0.04 6.97 6.83 2f8fB1 HIS 83 HE1 -0.05 -0.05 0.01 -0.04 7.75 7.62 2f8fB1 MET 84 H 0.01 0.76 -0.05 -0.55 8.47 8.64 2f8fB1 MET 84 HA 0.05 0.32 0.93 -0.75 4.52 5.07 2f8fB1 MET 84 HB2 0.02 0.05 0.01 -0.04 2.15 2.18 2f8fB1 MET 84 HB3 0.01 -0.34 0.08 -0.04 2.03 1.75 2f8fB1 MET 84 HG2 0.03 0.20 -0.16 -0.04 2.63 2.66 2f8fB1 MET 84 HG3 0.05 0.31 -0.33 -0.04 2.56 2.55 2f8fB1 MET 84 HE3 -0.02 0.04 -0.10 -0.04 2.10 1.99 2f8fB1 MET 85 H 0.05 0.27 -0.16 -0.55 8.47 8.07 2f8fB1 MET 85 HA 0.07 0.05 0.86 -0.75 4.52 4.75 2f8fB1 MET 85 HB2 0.05 0.10 0.05 -0.04 2.15 2.31 2f8fB1 MET 85 HB3 0.20 -0.02 0.19 -0.04 2.03 2.36 2f8fB1 MET 85 HG2 0.03 -0.09 -0.53 -0.04 2.63 1.99 2f8fB1 MET 85 HG3 0.06 0.08 -0.03 -0.04 2.56 2.63 2f8fB1 MET 85 HE3 0.17 0.01 0.01 -0.04 2.10 2.25 2f8fB1 GLY 86 H 0.06 0.15 -0.29 -0.55 8.43 7.80 2f8fB1 GLY 86 HA2 0.05 0.03 0.26 -0.51 4.01 3.84 2f8fB1 GLY 86 HA3 0.09 0.03 0.39 -0.51 4.01 4.01 2f8fB1 GLY 87 H 0.04 0.05 0.11 -0.55 8.43 8.09 2f8fB1 GLY 87 HA2 0.03 0.26 0.72 -0.51 4.01 4.50 2f8fB1 GLY 87 HA3 0.02 0.05 0.31 -0.51 4.01 3.88 2f8fB1 THR 88 H 0.06 -0.01 0.08 -0.55 8.28 7.86 2f8fB1 THR 88 HA 0.03 0.32 0.63 -0.75 4.39 4.61 2f8fB1 THR 88 HB 0.04 0.01 0.21 -0.04 4.32 4.53 2f8fB1 THR 88 HG23 0.02 0.05 -0.08 -0.04 1.22 1.18 2f8fB1 GLU 89 H 0.05 0.25 0.14 -0.55 8.60 8.50 2f8fB1 GLU 89 HA 0.14 0.16 0.52 -0.75 4.29 4.37 2f8fB1 GLU 89 HB2 0.05 0.01 0.16 -0.04 2.09 2.26 2f8fB1 GLU 89 HB3 0.09 0.05 -0.01 -0.04 1.99 2.08 2f8fB1 GLU 89 HG2 0.07 0.03 0.05 -0.04 2.34 2.45 2f8fB1 GLU 89 HG3 0.01 0.02 0.03 -0.04 2.34 2.35 2f8fB1 GLU 90 H 0.08 0.07 -0.14 -0.55 8.60 8.07 2f8fB1 GLU 90 HA 0.15 0.18 0.60 -0.75 4.29 4.46 2f8fB1 GLU 90 HB2 0.06 0.04 0.07 -0.04 2.09 2.22 2f8fB1 GLU 90 HB3 0.07 -0.01 0.01 -0.04 1.99 2.01 2f8fB1 GLU 90 HG2 0.15 -0.03 0.05 -0.04 2.34 2.47 2f8fB1 GLU 90 HG3 0.06 0.05 0.03 -0.04 2.34 2.44 2f8fB1 GLU 91 H 0.09 0.02 -0.16 -0.55 8.60 8.00 2f8fB1 GLU 91 HA 0.05 0.13 0.60 -0.75 4.29 4.31 2f8fB1 GLU 91 HB2 0.07 -0.14 0.17 -0.04 2.09 2.15 2f8fB1 GLU 91 HB3 0.05 0.04 0.01 -0.04 1.99 2.05 2f8fB1 GLU 91 HG2 0.04 0.07 0.02 -0.04 2.34 2.42 2f8fB1 GLU 91 HG3 0.04 -0.01 0.04 -0.04 2.34 2.37 2f8fB1 TYR 92 H 0.20 0.47 -0.15 -0.55 8.29 8.26 2f8fB1 TYR 92 HA 0.01 0.15 0.45 -0.75 4.56 4.41 2f8fB1 TYR 92 HB2 0.03 0.15 0.13 -0.04 3.06 3.32 2f8fB1 TYR 92 HB3 0.05 0.03 0.18 -0.04 2.98 3.20 2f8fB1 TYR 92 HD2 0.03 0.10 0.06 -0.04 7.15 7.30 2f8fB1 TYR 92 HE2 0.03 -0.01 -0.02 -0.04 6.85 6.81 2f8fB1 TYR 93 H 0.19 0.41 -0.19 -0.55 8.29 8.14 2f8fB1 TYR 93 HA -0.26 0.03 0.44 -0.75 4.56 4.02 2f8fB1 TYR 93 HB2 -0.03 0.02 0.12 -0.04 3.06 3.13 2f8fB1 TYR 93 HB3 -0.01 0.06 0.20 -0.04 2.98 3.18 2f8fB1 TYR 93 HD2 -0.05 0.02 0.00 -0.04 7.15 7.08 2f8fB1 TYR 93 HE2 -0.03 0.02 -0.04 -0.04 6.85 6.76 2f8fB1 ASN 94 H -0.06 0.40 -0.28 -0.55 8.53 8.04 2f8fB1 ASN 94 HA -0.54 0.02 0.45 -0.75 4.76 3.94 2f8fB1 ASN 94 HB2 -0.05 0.02 0.19 -0.04 2.88 3.01 2f8fB1 ASN 94 HB3 -0.10 0.02 0.02 -0.04 2.79 2.69 2f8fB1 ASN 94 HD21 0.12 -0.02 0.01 -0.04 7.03 7.09 2f8fB1 ASN 94 HD22 0.06 -0.03 0.01 -0.04 7.74 7.74 2f8fB1 VAL 95 H -0.12 0.65 -0.16 -0.55 8.24 8.06 2f8fB1 VAL 95 HA -0.09 -0.05 0.50 -0.75 4.13 3.74 2f8fB1 VAL 95 HB -0.06 0.23 0.13 -0.04 2.12 2.37 2f8fB1 VAL 95 HG13 -0.02 -0.07 -0.07 -0.04 0.97 0.76 2f8fB1 VAL 95 HG23 0.01 0.02 -0.18 -0.04 0.95 0.76 2f8fB1 GLU 96 H -0.30 0.62 -0.09 -0.55 8.60 8.28 2f8fB1 GLU 96 HA -0.15 -0.05 0.42 -0.75 4.29 3.76 2f8fB1 GLU 96 HB2 -0.33 0.16 0.15 -0.04 2.09 2.03 2f8fB1 GLU 96 HB3 -0.18 -0.04 0.01 -0.04 1.99 1.73 2f8fB1 GLU 96 HG2 -0.51 0.09 0.06 -0.04 2.34 1.94 2f8fB1 GLU 96 HG3 -0.52 -0.00 -0.00 -0.04 2.34 1.77 2f8fB1 LYS 97 H -0.43 0.57 -0.13 -0.55 8.42 7.88 2f8fB1 LYS 97 HA -0.19 0.02 0.49 -0.75 4.32 3.89 2f8fB1 LYS 97 HB2 -0.76 0.04 0.09 -0.04 1.87 1.19 2f8fB1 LYS 97 HB3 -0.42 0.08 0.17 -0.04 1.79 1.58 2f8fB1 LYS 97 HG2 -0.14 -0.01 -0.21 -0.04 1.46 1.07 2f8fB1 LYS 97 HG3 -0.10 -0.04 0.00 -0.04 1.46 1.28 2f8fB1 LYS 97 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 2f8fB1 LYS 97 HD3 -0.15 -0.01 -0.02 -0.04 1.68 1.46 2f8fB1 LYS 97 HE2 -0.17 -0.01 0.02 -0.04 2.99 2.79 2f8fB1 LYS 97 HE3 -0.11 -0.00 -0.02 -0.04 2.99 2.81 2f8fB1 LEU 98 H -0.19 0.54 -0.11 -0.55 8.37 8.07 2f8fB1 LEU 98 HA -0.11 0.03 0.37 -0.75 4.35 3.87 2f8fB1 LEU 98 HB2 -0.12 0.17 0.11 -0.04 1.64 1.76 2f8fB1 LEU 98 HB3 -0.11 -0.02 0.07 -0.04 1.64 1.54 2f8fB1 LEU 98 HG -0.13 -0.05 -0.08 -0.04 1.64 1.35 2f8fB1 LEU 98 HD13 -0.13 -0.03 -0.05 -0.04 0.93 0.68 2f8fB1 LEU 98 HD23 -0.12 0.02 -0.02 -0.04 0.89 0.73 2f8fB1 ILE 99 H -0.11 0.54 -0.17 -0.55 8.25 7.96 2f8fB1 ILE 99 HA -0.07 -0.02 0.42 -0.75 4.18 3.75 2f8fB1 ILE 99 HB -0.08 0.11 0.11 -0.04 1.89 1.99 2f8fB1 ILE 99 HG12 -0.04 -0.06 -0.08 -0.04 1.49 1.27 2f8fB1 ILE 99 HG13 -0.07 0.01 -0.03 -0.04 1.21 1.09 2f8fB1 ILE 99 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.65 2f8fB1 ILE 99 HD13 -0.04 -0.02 -0.17 -0.04 0.88 0.61 2f8fB1 GLY 100 H -0.09 0.71 -0.17 -0.55 8.43 8.33 2f8fB1 GLY 100 HA2 -0.05 -0.04 0.41 -0.51 4.01 3.82 2f8fB1 GLY 100 HA3 -0.06 0.11 0.32 -0.51 4.01 3.87 2f8fB1 GLN 101 H -0.08 0.53 -0.17 -0.55 8.47 8.21 2f8fB1 GLN 101 HA -0.05 0.03 0.51 -0.75 4.36 4.09 2f8fB1 GLN 101 HB2 -0.08 0.08 0.15 -0.04 2.15 2.26 2f8fB1 GLN 101 HB3 -0.07 -0.04 -0.02 -0.04 2.02 1.85 2f8fB1 GLN 101 HG2 -0.05 -0.04 -0.02 -0.04 2.40 2.26 2f8fB1 GLN 101 HG3 -0.06 0.07 0.00 -0.04 2.39 2.36 2f8fB1 GLN 101 HE21 -0.04 0.02 -0.07 -0.04 6.97 6.83 2f8fB1 GLN 101 HE22 -0.03 -0.02 -0.06 -0.04 7.69 7.53 2f8fB1 ALA 102 H -0.08 0.75 0.02 -0.55 8.40 8.54 2f8fB1 ALA 102 HA -0.09 0.01 0.49 -0.75 4.34 4.00 2f8fB1 ALA 102 HB3 -0.08 0.03 0.02 -0.04 1.41 1.33 2f8fB1 GLU 103 H -0.05 0.68 -0.17 -0.55 8.60 8.51 2f8fB1 GLU 103 HA -0.03 -0.03 0.50 -0.75 4.29 3.97 2f8fB1 GLU 103 HB2 -0.03 0.16 0.12 -0.04 2.09 2.30 2f8fB1 GLU 103 HB3 0.00 -0.04 -0.01 -0.04 1.99 1.90 2f8fB1 GLU 103 HG2 -0.02 -0.01 0.00 -0.04 2.34 2.28 2f8fB1 GLU 103 HG3 -0.00 -0.02 -0.04 -0.04 2.34 2.24 2f8fB1 ASP 104 H -0.04 0.44 -0.28 -0.55 8.40 7.97 2f8fB1 ASP 104 HA -0.04 0.02 0.55 -0.75 4.63 4.41 2f8fB1 ASP 104 HB2 -0.04 0.21 0.24 -0.04 2.71 3.08 2f8fB1 ASP 104 HB3 -0.03 -0.06 -0.00 -0.04 2.70 2.57 2f8fB1 LEU 105 H -0.05 0.45 -0.16 -0.55 8.37 8.05 2f8fB1 LEU 105 HA -0.04 0.01 0.45 -0.75 4.35 4.01 2f8fB1 LEU 105 HB2 -0.07 0.03 0.09 -0.04 1.64 1.64 2f8fB1 LEU 105 HB3 -0.08 0.15 0.17 -0.04 1.64 1.84 2f8fB1 LEU 105 HG -0.09 0.01 -0.16 -0.04 1.64 1.36 2f8fB1 LEU 105 HD13 -0.09 -0.01 0.04 -0.04 0.93 0.83 2f8fB1 LEU 105 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.64 2f8fB1 GLU 106 H -0.09 0.67 -0.00 -0.55 8.60 8.63 2f8fB1 GLU 106 HA -0.15 0.01 0.40 -0.75 4.29 3.79 2f8fB1 GLU 106 HB2 -0.11 0.12 0.12 -0.04 2.09 2.19 2f8fB1 GLU 106 HB3 -0.21 0.08 0.03 -0.04 1.99 1.85 2f8fB1 GLU 106 HG2 -0.03 -0.06 -0.04 -0.04 2.34 2.17 2f8fB1 GLU 106 HG3 -0.74 -0.04 -0.04 -0.04 2.34 1.48 2f8fB1 HIS 107 H -0.01 0.48 -0.42 -0.55 8.41 7.91 2f8fB1 HIS 107 HA -0.08 -0.02 0.43 -0.75 4.63 4.20 2f8fB1 HIS 107 HB2 -0.01 0.00 0.17 -0.04 3.26 3.37 2f8fB1 HIS 107 HB3 -0.03 0.20 0.16 -0.04 3.20 3.49 2f8fB1 HIS 107 HD2 0.13 0.00 0.02 -0.04 6.97 7.08 2f8fB1 HIS 107 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.70 2f8fB1 GLU 108 H 0.02 0.40 -0.17 -0.55 8.60 8.31 2f8fB1 GLU 108 HA -0.02 0.02 0.49 -0.75 4.29 4.02 2f8fB1 GLU 108 HB2 -0.02 0.18 0.16 -0.04 2.09 2.37 2f8fB1 GLU 108 HB3 -0.02 -0.07 0.02 -0.04 1.99 1.87 2f8fB1 GLU 108 HG2 0.03 0.19 0.07 -0.04 2.34 2.58 2f8fB1 GLU 108 HG3 -0.01 -0.12 -0.03 -0.04 2.34 2.15 2f8fB1 TYR 109 H 0.01 0.41 -0.12 -0.55 8.29 8.04 2f8fB1 TYR 109 HA -0.10 0.03 0.35 -0.75 4.56 4.09 2f8fB1 TYR 109 HB2 -0.11 -0.02 0.01 -0.04 3.06 2.90 2f8fB1 TYR 109 HB3 -0.23 0.09 0.16 -0.04 2.98 2.96 2f8fB1 TYR 109 HD2 -0.22 0.05 -0.06 -0.04 7.15 6.88 2f8fB1 TYR 109 HE2 -0.28 -0.02 -0.04 -0.04 6.85 6.47 2f8fB1 TYR 110 H -0.19 0.55 -0.21 -0.55 8.29 7.89 2f8fB1 TYR 110 HA -0.38 -0.05 0.40 -0.75 4.56 3.78 2f8fB1 TYR 110 HB2 -0.20 0.20 0.13 -0.04 3.06 3.16 2f8fB1 TYR 110 HB3 -0.15 -0.05 0.04 -0.04 2.98 2.77 2f8fB1 TYR 110 HD2 -0.06 -0.01 -0.02 -0.04 7.15 7.02 2f8fB1 TYR 110 HE2 0.12 -0.05 -0.05 -0.04 6.85 6.83 2f8fB1 LYS 111 H -0.10 0.43 -0.38 -0.55 8.42 7.82 2f8fB1 LYS 111 HA -0.08 -0.00 0.40 -0.75 4.32 3.88 2f8fB1 LYS 111 HB2 -0.07 0.30 0.14 -0.04 1.87 2.20 2f8fB1 LYS 111 HB3 -0.06 -0.09 0.09 -0.04 1.79 1.69 2f8fB1 LYS 111 HG2 -0.08 -0.06 0.07 -0.04 1.46 1.34 2f8fB1 LYS 111 HG3 -0.14 0.17 0.14 -0.04 1.46 1.59 2f8fB1 LYS 111 HD2 -0.03 0.01 0.09 -0.04 1.69 1.71 2f8fB1 LYS 111 HD3 -0.02 -0.05 0.04 -0.04 1.68 1.61 2f8fB1 LYS 111 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 2f8fB1 LYS 111 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 2f8fB1 THR 112 H -0.21 0.43 -0.59 -0.55 8.28 7.35 2f8fB1 THR 112 HA -0.09 0.07 0.59 -0.75 4.39 4.20 2f8fB1 THR 112 HB -0.09 -0.06 0.14 -0.04 4.32 4.27 2f8fB1 THR 112 HG23 -0.09 -0.00 -0.07 -0.04 1.22 1.02 2f8fB1 LEU 113 H -0.17 0.47 -0.12 -0.55 8.37 8.00 2f8fB1 LEU 113 HA -0.14 0.06 0.41 -0.75 4.35 3.92 2f8fB1 LEU 113 HB2 -0.15 0.17 0.16 -0.04 1.64 1.77 2f8fB1 LEU 113 HB3 -0.10 -0.09 0.07 -0.04 1.64 1.48 2f8fB1 LEU 113 HG -0.64 0.12 -0.02 -0.04 1.64 1.06 2f8fB1 LEU 113 HD13 -0.05 -0.03 0.01 -0.04 0.93 0.82 2f8fB1 LEU 113 HD23 -0.22 0.00 -0.04 -0.04 0.89 0.59 2f8fB1 MET 114 H -0.02 0.08 0.17 -0.55 8.47 8.15 2f8fB1 MET 114 HA 0.02 -0.01 0.35 -0.75 4.52 4.13 2f8fB1 MET 114 HB2 0.01 0.05 -0.13 -0.04 2.15 2.04 2f8fB1 MET 114 HB3 0.04 0.00 0.20 -0.04 2.03 2.23 2f8fB1 MET 114 HG2 0.14 0.00 0.07 -0.04 2.63 2.80 2f8fB1 MET 114 HG3 0.08 -0.04 0.09 -0.04 2.56 2.66 2f8fB1 MET 114 HE3 0.06 -0.00 -0.01 -0.04 2.10 2.11 2f8fB1 LYS 115 H -0.02 0.17 -0.22 -0.55 8.42 7.80 2f8fB1 LYS 115 HA -0.02 0.16 0.78 -0.75 4.32 4.49 2f8fB1 LYS 115 HB2 -0.03 0.10 -0.12 -0.04 1.87 1.78 2f8fB1 LYS 115 HB3 -0.02 -0.12 -0.01 -0.04 1.79 1.60 2f8fB1 LYS 115 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.39 2f8fB1 LYS 115 HG3 -0.04 0.25 -0.28 -0.04 1.46 1.35 2f8fB1 LYS 115 HD2 -0.03 0.09 -0.07 -0.04 1.69 1.63 2f8fB1 LYS 115 HD3 -0.02 -0.15 -0.05 -0.04 1.68 1.41 2f8fB1 LYS 115 HE2 -0.02 -0.09 0.01 -0.04 2.99 2.85 2f8fB1 LYS 115 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2f8fB1 PRO 116 HA -0.01 0.11 0.53 -0.51 4.44 4.56 2f8fB1 PRO 116 HB2 -0.01 -0.11 0.05 -0.04 2.28 2.18 2f8fB1 PRO 116 HB3 -0.01 0.10 0.14 -0.04 2.02 2.21 2f8fB1 PRO 116 HG2 -0.01 -0.15 0.11 -0.04 2.03 1.94 2f8fB1 PRO 116 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 2f8fB1 PRO 116 HD2 -0.01 0.15 0.24 -0.04 3.68 4.01 2f8fB1 PRO 116 HD3 -0.01 0.19 0.15 -0.04 3.65 3.94 2f8fB1 GLU 117 H -0.01 0.15 0.18 -0.55 8.60 8.37 2f8fB1 GLU 117 HA -0.00 0.16 0.33 -0.75 4.29 4.02 2f8fB1 GLU 117 HB2 0.00 0.07 0.09 -0.04 2.09 2.22 2f8fB1 GLU 117 HB3 0.00 0.03 0.18 -0.04 1.99 2.16 2f8fB1 GLU 117 HG2 -0.00 -0.21 0.11 -0.04 2.34 2.20 2f8fB1 GLU 117 HG3 0.00 0.06 0.01 -0.04 2.34 2.37 2f8fB1 GLU 118 H -0.00 0.06 -0.11 -0.55 8.60 7.99 2f8fB1 GLU 118 HA -0.00 0.10 0.36 -0.75 4.29 4.00 2f8fB1 GLU 118 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 2f8fB1 GLU 118 HB3 -0.00 -0.05 0.11 -0.04 1.99 2.00 2f8fB1 GLU 118 HG2 -0.00 0.02 -0.39 -0.04 2.34 1.92 2f8fB1 GLU 118 HG3 -0.00 0.03 -0.02 -0.04 2.34 2.31 2f8fB1 GLU 119 H -0.01 0.08 -0.14 -0.55 8.60 7.99 2f8fB1 GLU 119 HA -0.01 0.03 0.38 -0.75 4.29 3.94 2f8fB1 GLU 119 HB2 -0.01 -0.06 0.14 -0.04 2.09 2.11 2f8fB1 GLU 119 HB3 -0.02 0.12 -0.01 -0.04 1.99 2.04 2f8fB1 GLU 119 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 2f8fB1 GLU 119 HG3 -0.01 0.05 0.05 -0.04 2.34 2.38 2f8fB1 LYS 120 H -0.01 0.54 -0.24 -0.55 8.42 8.15 2f8fB1 LYS 120 HA -0.03 0.05 0.47 -0.75 4.32 4.06 2f8fB1 LYS 120 HB2 -0.02 0.06 -0.01 -0.04 1.87 1.85 2f8fB1 LYS 120 HB3 -0.01 0.14 0.08 -0.04 1.79 1.96 2f8fB1 LYS 120 HG2 -0.01 -0.05 -0.12 -0.04 1.46 1.24 2f8fB1 LYS 120 HG3 -0.04 0.06 0.13 -0.04 1.46 1.58 2f8fB1 LYS 120 HD2 -0.02 0.03 0.02 -0.04 1.69 1.68 2f8fB1 LYS 120 HD3 -0.00 -0.06 0.00 -0.04 1.68 1.58 2f8fB1 LYS 120 HE2 0.01 0.01 0.01 -0.04 2.99 2.99 2f8fB1 LYS 120 HE3 -0.02 0.02 0.01 -0.04 2.99 2.95 2f8fB1 GLN 121 H -0.00 0.42 -0.23 -0.55 8.47 8.11 2f8fB1 GLN 121 HA 0.00 0.06 0.53 -0.75 4.36 4.21 2f8fB1 GLN 121 HB2 0.00 0.03 0.05 -0.04 2.15 2.19 2f8fB1 GLN 121 HB3 0.01 -0.05 0.11 -0.04 2.02 2.05 2f8fB1 GLN 121 HG2 0.00 0.35 0.27 -0.04 2.40 2.98 2f8fB1 GLN 121 HG3 0.01 -0.12 0.03 -0.04 2.39 2.26 2f8fB1 GLN 121 HE21 0.01 -0.04 0.02 -0.04 6.97 6.91 2f8fB1 GLN 121 HE22 0.00 -0.11 -0.10 -0.04 7.69 7.44 2f8fB1 LYS 122 H -0.00 0.37 -0.11 -0.55 8.42 8.13 2f8fB1 LYS 122 HA 0.00 0.04 0.55 -0.75 4.32 4.16 2f8fB1 LYS 122 HB2 -0.00 0.08 0.08 -0.04 1.87 1.99 2f8fB1 LYS 122 HB3 -0.00 -0.05 0.10 -0.04 1.79 1.80 2f8fB1 LYS 122 HG2 -0.00 0.27 0.23 -0.04 1.46 1.92 2f8fB1 LYS 122 HG3 -0.00 -0.08 0.04 -0.04 1.46 1.37 2f8fB1 LYS 122 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 2f8fB1 LYS 122 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 2f8fB1 LYS 122 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 2f8fB1 LYS 122 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2f8fB1 ILE 123 H -0.01 0.39 -0.11 -0.55 8.25 7.96 2f8fB1 ILE 123 HA -0.01 0.03 0.53 -0.75 4.18 3.97 2f8fB1 ILE 123 HB -0.03 0.09 0.11 -0.04 1.89 2.01 2f8fB1 ILE 123 HG12 -0.02 -0.07 0.01 -0.04 1.49 1.37 2f8fB1 ILE 123 HG13 -0.02 -0.02 0.04 -0.04 1.21 1.17 2f8fB1 ILE 123 HG23 -0.04 0.04 -0.18 -0.04 0.93 0.71 2f8fB1 ILE 123 HD13 -0.03 0.04 0.01 -0.04 0.88 0.86 2f8fB1 ILE 124 H -0.02 0.59 -0.00 -0.55 8.25 8.27 2f8fB1 ILE 124 HA -0.03 -0.01 0.41 -0.75 4.18 3.80 2f8fB1 ILE 124 HB -0.00 0.05 0.24 -0.04 1.89 2.13 2f8fB1 ILE 124 HG12 -0.01 -0.08 0.09 -0.04 1.49 1.46 2f8fB1 ILE 124 HG13 -0.02 0.08 0.16 -0.04 1.21 1.39 2f8fB1 ILE 124 HG23 0.00 0.00 -0.09 -0.04 0.93 0.81 2f8fB1 ILE 124 HD13 0.01 0.02 0.05 -0.04 0.88 0.91 2f8fB1 LYS 125 H 0.00 0.44 -0.28 -0.55 8.42 8.03 2f8fB1 LYS 125 HA 0.03 0.00 0.36 -0.75 4.32 3.96 2f8fB1 LYS 125 HB2 0.02 0.14 0.16 -0.04 1.87 2.16 2f8fB1 LYS 125 HB3 0.01 0.07 0.08 -0.04 1.79 1.92 2f8fB1 LYS 125 HG2 0.03 -0.02 -0.05 -0.04 1.46 1.38 2f8fB1 LYS 125 HG3 0.04 -0.03 0.05 -0.04 1.46 1.48 2f8fB1 LYS 125 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 2f8fB1 LYS 125 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 2f8fB1 LYS 125 HE2 0.02 0.00 -0.02 -0.04 2.99 2.96 2f8fB1 LYS 125 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2f8fB1 GLU 126 H 0.00 0.37 -0.24 -0.55 8.60 8.18 2f8fB1 GLU 126 HA 0.01 0.02 0.45 -0.75 4.29 4.02 2f8fB1 GLU 126 HB2 0.00 0.09 0.17 -0.04 2.09 2.31 2f8fB1 GLU 126 HB3 -0.00 0.07 0.18 -0.04 1.99 2.20 2f8fB1 GLU 126 HG2 0.01 -0.07 -0.11 -0.04 2.34 2.13 2f8fB1 GLU 126 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 2f8fB1 ILE 127 H -0.02 0.67 0.02 -0.55 8.25 8.38 2f8fB1 ILE 127 HA -0.01 -0.09 0.51 -0.75 4.18 3.84 2f8fB1 ILE 127 HB -0.04 -0.15 0.07 -0.04 1.89 1.74 2f8fB1 ILE 127 HG12 -0.04 0.20 0.10 -0.04 1.49 1.71 2f8fB1 ILE 127 HG13 -0.08 -0.00 -0.09 -0.04 1.21 1.00 2f8fB1 ILE 127 HG23 -0.02 0.07 0.05 -0.04 0.93 0.98 2f8fB1 ILE 127 HD13 -0.04 0.01 -0.19 -0.04 0.88 0.62 2f8fB1 LEU 128 H -0.03 0.64 -0.13 -0.55 8.37 8.30 2f8fB1 LEU 128 HA -0.21 -0.05 0.35 -0.75 4.35 3.68 2f8fB1 LEU 128 HB2 0.02 0.13 0.08 -0.04 1.64 1.83 2f8fB1 LEU 128 HB3 0.07 -0.05 0.04 -0.04 1.64 1.67 2f8fB1 LEU 128 HG -0.10 0.19 0.07 -0.04 1.64 1.76 2f8fB1 LEU 128 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.78 2f8fB1 LEU 128 HD23 -0.58 -0.03 -0.03 -0.04 0.89 0.21 2f8fB1 ASN 129 H 0.04 0.38 -0.39 -0.55 8.53 8.02 2f8fB1 ASN 129 HA 0.12 0.15 0.91 -0.75 4.76 5.18 2f8fB1 ASN 129 HB2 0.05 0.11 0.12 -0.04 2.88 3.12 2f8fB1 ASN 129 HB3 0.05 -0.08 0.20 -0.04 2.79 2.93 2f8fB1 ASN 129 HD21 0.08 -0.04 -0.02 -0.04 7.03 7.01 2f8fB1 ASN 129 HD22 0.08 -0.01 0.06 -0.04 7.74 7.83 2f8fB1 GLY 130 H 0.03 0.34 -0.43 -0.55 8.43 7.83 2f8fB1 GLY 130 HA2 0.04 0.19 0.93 -0.51 4.01 4.65 2f8fB1 GLY 130 HA3 0.02 -0.01 0.40 -0.51 4.01 3.91 2f8fB1 LYS 131 H 0.01 0.16 0.22 -0.55 8.42 8.26 2f8fB1 LYS 131 HA 0.02 0.06 0.37 -0.75 4.32 4.02 2f8fB1 LYS 131 HB2 0.01 0.02 0.16 -0.04 1.87 2.02 2f8fB1 LYS 131 HB3 0.00 -0.01 0.05 -0.04 1.79 1.79 2f8fB1 LYS 131 HG2 0.01 0.00 0.03 -0.04 1.46 1.47 2f8fB1 LYS 131 HG3 0.02 0.01 0.06 -0.04 1.46 1.50 2f8fB1 LYS 131 HD2 0.03 0.02 0.02 -0.04 1.69 1.72 2f8fB1 LYS 131 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2f8fB1 LYS 131 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 2f8fB1 LYS 131 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2f8fB1 VAL 132 H -0.02 0.43 -0.08 -0.55 8.24 8.02 2f8fB1 VAL 132 HA -0.06 -0.02 0.36 -0.75 4.13 3.65 2f8fB1 VAL 132 HB -0.16 0.20 0.02 -0.04 2.12 2.15 2f8fB1 VAL 132 HG13 -0.34 -0.00 -0.14 -0.04 0.97 0.44 2f8fB1 VAL 132 HG23 -0.11 -0.02 -0.08 -0.04 0.95 0.70 2f8fB1 PRO 133 HA 0.24 -0.01 0.53 -0.51 4.44 4.69 2f8fB1 PRO 133 HB2 0.19 0.01 -0.07 -0.04 2.28 2.37 2f8fB1 PRO 133 HB3 0.39 0.04 0.09 -0.04 2.02 2.50 2f8fB1 PRO 133 HG2 0.13 0.17 -0.09 -0.04 2.03 2.20 2f8fB1 PRO 133 HG3 0.25 0.19 0.01 -0.04 2.03 2.45 2f8fB1 PRO 133 HD2 0.06 0.02 -0.17 -0.04 3.68 3.54 2f8fB1 PRO 133 HD3 0.16 0.21 0.10 -0.04 3.65 4.09 2f8fB1 VAL 134 H 0.06 0.37 -0.29 -0.55 8.24 7.83 2f8fB1 VAL 134 HA 0.06 0.03 0.51 -0.75 4.13 3.98 2f8fB1 VAL 134 HB 0.02 0.08 0.15 -0.04 2.12 2.33 2f8fB1 VAL 134 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 2f8fB1 VAL 134 HG23 0.04 0.04 0.02 -0.04 0.95 1.01 2f8fB1 LEU 135 H -0.00 0.66 -0.08 -0.55 8.37 8.40 2f8fB1 LEU 135 HA -0.02 0.01 0.45 -0.75 4.35 4.02 2f8fB1 LEU 135 HB2 -0.05 0.14 0.16 -0.04 1.64 1.86 2f8fB1 LEU 135 HB3 -0.06 -0.06 0.01 -0.04 1.64 1.50 2f8fB1 LEU 135 HG -0.01 0.12 0.06 -0.04 1.64 1.77 2f8fB1 LEU 135 HD13 -0.02 -0.03 -0.23 -0.04 0.93 0.61 2f8fB1 LEU 135 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 2f8fB1 LEU 136 H -0.07 0.66 0.03 -0.55 8.37 8.45 2f8fB1 LEU 136 HA -0.22 -0.02 0.51 -0.75 4.35 3.87 2f8fB1 LEU 136 HB2 -0.30 0.10 0.15 -0.04 1.64 1.55 2f8fB1 LEU 136 HB3 -1.09 -0.07 0.02 -0.04 1.64 0.46 2f8fB1 LEU 136 HG -0.17 0.14 0.02 -0.04 1.64 1.60 2f8fB1 LEU 136 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.70 2f8fB1 LEU 136 HD23 -0.27 -0.02 -0.01 -0.04 0.89 0.54 2f8fB1 ASP 137 H 0.03 0.55 -0.27 -0.55 8.40 8.17 2f8fB1 ASP 137 HA 0.15 -0.03 0.49 -0.75 4.63 4.48 2f8fB1 ASP 137 HB2 0.08 0.21 0.18 -0.04 2.71 3.14 2f8fB1 ASP 137 HB3 0.07 -0.05 -0.01 -0.04 2.70 2.67 2f8fB1 ILE 138 H -0.00 0.45 -0.12 -0.55 8.25 8.03 2f8fB1 ILE 138 HA -0.00 0.02 0.55 -0.75 4.18 4.00 2f8fB1 ILE 138 HB -0.03 0.12 0.20 -0.04 1.89 2.14 2f8fB1 ILE 138 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 2f8fB1 ILE 138 HG13 0.01 0.08 0.08 -0.04 1.21 1.34 2f8fB1 ILE 138 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.76 2f8fB1 ILE 138 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.75 2f8fB1 ILE 139 H -0.06 0.61 -0.10 -0.55 8.25 8.14 2f8fB1 ILE 139 HA -0.07 0.00 0.43 -0.75 4.18 3.78 2f8fB1 ILE 139 HB -0.12 0.08 0.15 -0.04 1.89 1.96 2f8fB1 ILE 139 HG12 -0.11 -0.06 -0.03 -0.04 1.49 1.25 2f8fB1 ILE 139 HG13 -0.08 0.04 -0.02 -0.04 1.21 1.10 2f8fB1 ILE 139 HG23 -0.14 -0.02 -0.13 -0.04 0.93 0.60 2f8fB1 ILE 139 HD13 -0.11 -0.00 -0.18 -0.04 0.88 0.54 2f8fB1 CYS 140 H -0.04 0.69 -0.05 -0.55 8.50 8.55 2f8fB1 CYS 140 HA -0.00 -0.05 0.41 -0.75 4.58 4.19 2f8fB1 CYS 140 HB2 0.08 0.00 0.18 -0.04 2.97 3.20 2f8fB1 CYS 140 HB3 0.08 0.00 0.16 -0.04 2.97 3.17 2f8fB1 GLU 141 H 0.01 0.56 -0.18 -0.55 8.60 8.45 2f8fB1 GLU 141 HA 0.01 0.01 0.49 -0.75 4.29 4.04 2f8fB1 GLU 141 HB2 0.01 0.09 0.12 -0.04 2.09 2.27 2f8fB1 GLU 141 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 2f8fB1 GLU 141 HG2 0.03 0.11 0.09 -0.04 2.34 2.53 2f8fB1 GLU 141 HG3 0.02 -0.03 0.02 -0.04 2.34 2.31 2f8fB1 SER 142 H -0.03 0.53 -0.13 -0.55 8.46 8.29 2f8fB1 SER 142 HA -0.02 -0.00 0.54 -0.75 4.49 4.24 2f8fB1 SER 142 HB2 -0.07 0.11 0.21 -0.04 3.95 4.16 2f8fB1 SER 142 HB3 -0.07 -0.06 0.00 -0.04 3.93 3.76 2f8fB1 LEU 143 H -0.04 0.64 -0.08 -0.55 8.37 8.34 2f8fB1 LEU 143 HA -0.03 0.05 0.40 -0.75 4.35 4.02 2f8fB1 LEU 143 HB2 -0.01 0.08 0.11 -0.04 1.64 1.77 2f8fB1 LEU 143 HB3 0.00 0.02 -0.07 -0.04 1.64 1.55 2f8fB1 LEU 143 HG -0.11 0.16 -0.06 -0.04 1.64 1.59 2f8fB1 LEU 143 HD13 -0.08 -0.02 -0.17 -0.04 0.93 0.62 2f8fB1 LEU 143 HD23 -0.21 -0.01 -0.07 -0.04 0.89 0.55 2f8fB1 LYS 144 H 0.00 0.46 -0.10 -0.55 8.42 8.23 2f8fB1 LYS 144 HA 0.02 0.01 0.47 -0.75 4.32 4.06 2f8fB1 LYS 144 HB2 0.01 0.14 0.15 -0.04 1.87 2.13 2f8fB1 LYS 144 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 2f8fB1 LYS 144 HG2 0.02 -0.06 0.03 -0.04 1.46 1.42 2f8fB1 LYS 144 HG3 0.02 0.22 0.02 -0.04 1.46 1.68 2f8fB1 LYS 144 HD2 0.02 -0.08 -0.03 -0.04 1.69 1.56 2f8fB1 LYS 144 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 2f8fB1 LYS 144 HE2 0.01 0.07 -0.02 -0.04 2.99 3.02 2f8fB1 LYS 144 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2f8fB1 ALA 145 H 0.00 0.35 -0.41 -0.55 8.40 7.79 2f8fB1 ALA 145 HA 0.01 0.06 0.52 -0.75 4.34 4.18 2f8fB1 ALA 145 HB3 0.01 -0.02 0.12 -0.04 1.41 1.48 2f8fB1 SER 146 H 0.01 0.39 -0.44 -0.55 8.46 7.87 2f8fB1 SER 146 HA 0.00 -0.13 0.52 -0.75 4.49 4.13 2f8fB1 SER 146 HB2 0.01 0.17 0.14 -0.04 3.95 4.22 2f8fB1 SER 146 HB3 0.02 0.25 0.08 -0.04 3.93 4.24 2f8fB1 THR 147 H 0.01 -0.09 0.22 -0.55 8.28 7.88 2f8fB1 THR 147 HA 0.01 0.20 0.56 -0.75 4.39 4.41 2f8fB1 THR 147 HB 0.01 0.01 0.15 -0.04 4.32 4.46 2f8fB1 THR 147 HG23 0.02 0.01 0.08 -0.04 1.22 1.28 2f8fB1 GLY 148 H 0.02 0.11 -0.36 -0.55 8.43 7.64 2f8fB1 GLY 148 HA2 0.01 0.18 0.59 -0.51 4.01 4.28 2f8fB1 GLY 148 HA3 0.01 -0.18 -0.18 -0.51 4.01 3.15 2f8fB1 LYS 149 H 0.01 0.03 0.09 -0.55 8.42 8.00 2f8fB1 LYS 149 HA 0.02 0.19 0.46 -0.75 4.32 4.23 2f8fB1 LEU 150 H 0.03 0.17 -0.13 -0.55 8.37 7.89 2f8fB1 LEU 150 HA 0.09 0.21 0.71 -0.75 4.35 4.61 2f8fB1 LEU 150 HB2 0.03 0.08 -0.37 -0.04 1.64 1.33 2f8fB1 LEU 150 HB3 0.06 -0.22 -0.04 -0.04 1.64 1.40 2f8fB1 LEU 150 HG -0.01 -0.02 -0.30 -0.04 1.64 1.27 2f8fB1 LEU 150 HD13 -0.01 -0.04 -0.46 -0.04 0.93 0.38 2f8fB1 LEU 150 HD23 -0.11 0.06 -0.29 -0.04 0.89 0.51 2f8fB1 ALA 151 H 0.23 0.04 0.01 -0.55 8.40 8.13 2f8fB1 ALA 151 HA -0.01 0.14 0.24 -0.75 4.34 3.95 2f8fB1 ALA 151 HB3 -0.05 -0.04 -0.06 -0.04 1.41 1.22 2f8fB1 VAL 152 H 0.03 0.09 -0.28 -0.55 8.24 7.52 2f8fB1 VAL 152 HA -0.00 0.19 0.80 -0.75 4.13 4.37 2f8fB1 VAL 152 HB 0.00 -0.06 0.00 -0.04 2.12 2.02 2f8fB1 VAL 152 HG13 0.00 0.02 -0.09 -0.04 0.97 0.87 2f8fB1 VAL 152 HG23 -0.05 -0.00 -0.41 -0.04 0.95 0.44 2f8fB1 GLY 153 H 0.01 0.05 0.09 -0.55 8.43 8.03 2f8fB1 GLY 153 HA2 0.01 0.05 0.22 -0.51 4.01 3.78 2f8fB1 GLY 153 HA3 0.02 0.02 0.52 -0.51 4.01 4.06 2f8fB1 ASP 154 H 0.01 0.12 0.17 -0.55 8.40 8.16 2f8fB1 ASP 154 HA 0.01 -0.04 0.75 -0.75 4.63 4.59 2f8fB1 ASP 154 HB2 0.01 -0.01 0.03 -0.04 2.71 2.70 2f8fB1 ASP 154 HB3 0.00 0.08 -0.01 -0.04 2.70 2.74 2f8fB1 LYS 155 H 0.01 0.08 0.06 -0.55 8.42 8.02 2f8fB1 LYS 155 HA 0.00 0.25 0.90 -0.75 4.32 4.71 2f8fB1 LYS 155 HB2 0.02 0.06 -0.01 -0.04 1.87 1.89 2f8fB1 LYS 155 HB3 0.01 0.09 0.13 -0.04 1.79 1.97 2f8fB1 LYS 155 HG2 0.01 -0.21 0.01 -0.04 1.46 1.23 2f8fB1 LYS 155 HG3 0.01 0.07 0.01 -0.04 1.46 1.50 2f8fB1 LYS 155 HD2 0.00 0.10 -0.03 -0.04 1.69 1.72 2f8fB1 LYS 155 HD3 0.00 0.08 -0.49 -0.04 1.68 1.24 2f8fB1 LYS 155 HE2 0.00 -0.11 -0.03 -0.04 2.99 2.81 2f8fB1 LYS 155 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 2f8fB1 VAL 156 H 0.00 0.20 0.14 -0.55 8.24 8.03 2f8fB1 VAL 156 HA 0.01 -0.08 0.37 -0.75 4.13 3.67 2f8fB1 VAL 156 HB 0.00 0.08 0.11 -0.04 2.12 2.27 2f8fB1 VAL 156 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.81 2f8fB1 VAL 156 HG23 -0.02 0.02 0.03 -0.04 0.95 0.94 2f8fB1 THR 157 H 0.02 0.05 0.27 -0.55 8.28 8.08 2f8fB1 THR 157 HA 0.02 0.27 0.70 -0.75 4.39 4.63 2f8fB1 THR 157 HB 0.02 0.03 0.12 -0.04 4.32 4.44 2f8fB1 THR 157 HG23 0.03 0.06 -0.20 -0.04 1.22 1.06 2f8fB1 LEU 158 H 0.01 0.72 0.29 -0.55 8.37 8.84 2f8fB1 LEU 158 HA -0.02 0.06 0.39 -0.75 4.35 4.03 2f8fB1 LEU 158 HB2 0.00 0.11 0.09 -0.04 1.64 1.80 2f8fB1 LEU 158 HB3 -0.00 -0.00 0.05 -0.04 1.64 1.65 2f8fB1 LEU 158 HG -0.02 -0.06 -0.14 -0.04 1.64 1.38 2f8fB1 LEU 158 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 2f8fB1 LEU 158 HD23 0.01 0.02 -0.17 -0.04 0.89 0.70 2f8fB1 ALA 159 H -0.02 0.12 -0.30 -0.55 8.40 7.66 2f8fB1 ALA 159 HA -0.05 0.05 0.30 -0.75 4.34 3.89 2f8fB1 ALA 159 HB3 -0.06 0.04 0.06 -0.04 1.41 1.41 2f8fB1 ASP 160 H 0.02 0.21 -0.20 -0.55 8.40 7.89 2f8fB1 ASP 160 HA 0.15 0.05 0.44 -0.75 4.63 4.52 2f8fB1 ASP 160 HB2 0.04 0.17 0.16 -0.04 2.71 3.05 2f8fB1 ASP 160 HB3 0.08 0.07 -0.00 -0.04 2.70 2.81 2f8fB1 LEU 161 H -0.00 0.30 -0.22 -0.55 8.37 7.90 2f8fB1 LEU 161 HA -0.01 0.09 0.32 -0.75 4.35 3.99 2f8fB1 LEU 161 HB2 -0.04 0.03 0.07 -0.04 1.64 1.66 2f8fB1 LEU 161 HB3 -0.05 -0.01 -0.05 -0.04 1.64 1.48 2f8fB1 LEU 161 HG -0.02 0.07 -0.01 -0.04 1.64 1.65 2f8fB1 LEU 161 HD13 -0.06 -0.01 -0.28 -0.04 0.93 0.55 2f8fB1 LEU 161 HD23 -0.03 0.00 -0.14 -0.04 0.89 0.69 2f8fB1 VAL 162 H -0.04 0.58 0.03 -0.55 8.24 8.27 2f8fB1 VAL 162 HA -0.06 -0.01 0.47 -0.75 4.13 3.77 2f8fB1 VAL 162 HB -0.05 0.09 0.06 -0.04 2.12 2.18 2f8fB1 VAL 162 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 2f8fB1 VAL 162 HG23 -0.03 0.00 -0.00 -0.04 0.95 0.87 2f8fB1 LEU 163 H -0.06 0.45 -0.36 -0.55 8.37 7.85 2f8fB1 LEU 163 HA -0.11 -0.00 0.40 -0.75 4.35 3.88 2f8fB1 LEU 163 HB2 -0.17 0.04 0.08 -0.04 1.64 1.55 2f8fB1 LEU 163 HB3 -0.13 0.13 0.14 -0.04 1.64 1.74 2f8fB1 LEU 163 HG -0.15 0.00 -0.25 -0.04 1.64 1.20 2f8fB1 LEU 163 HD13 -0.15 -0.03 0.01 -0.04 0.93 0.72 2f8fB1 LEU 163 HD23 -0.56 -0.00 -0.05 -0.04 0.89 0.24 2f8fB1 ILE 164 H 0.01 0.52 -0.02 -0.55 8.25 8.20 2f8fB1 ILE 164 HA -0.03 0.01 0.41 -0.75 4.18 3.82 2f8fB1 ILE 164 HB -0.01 0.00 0.00 -0.04 1.89 1.84 2f8fB1 ILE 164 HG12 0.01 0.12 0.22 -0.04 1.49 1.80 2f8fB1 ILE 164 HG13 -0.03 0.04 0.02 -0.04 1.21 1.21 2f8fB1 ILE 164 HG23 0.08 0.02 0.02 -0.04 0.93 1.01 2f8fB1 ILE 164 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.77 2f8fB1 ALA 165 H -0.09 0.53 -0.27 -0.55 8.40 8.03 2f8fB1 ALA 165 HA -0.20 0.04 0.37 -0.75 4.34 3.80 2f8fB1 ALA 165 HB3 -0.17 0.01 0.02 -0.04 1.41 1.23 2f8fB1 VAL 166 H -0.16 0.47 -0.23 -0.55 8.24 7.77 2f8fB1 VAL 166 HA -0.27 0.03 0.43 -0.75 4.13 3.57 2f8fB1 VAL 166 HB -0.12 0.00 0.05 -0.04 2.12 2.01 2f8fB1 VAL 166 HG13 -0.10 -0.03 -0.02 -0.04 0.97 0.78 2f8fB1 VAL 166 HG23 -0.12 0.02 0.07 -0.04 0.95 0.88 2f8fB1 ILE 167 H -0.13 0.56 -0.09 -0.55 8.25 8.04 2f8fB1 ILE 167 HA -0.11 0.00 0.47 -0.75 4.18 3.79 2f8fB1 ILE 167 HB -0.08 0.10 0.10 -0.04 1.89 1.97 2f8fB1 ILE 167 HG12 -0.11 0.27 0.02 -0.04 1.49 1.62 2f8fB1 ILE 167 HG13 -0.10 -0.03 -0.05 -0.04 1.21 0.99 2f8fB1 ILE 167 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.70 2f8fB1 ILE 167 HD13 -0.14 -0.02 -0.05 -0.04 0.88 0.62 2f8fB1 ASP 168 H -0.15 0.56 -0.14 -0.55 8.40 8.12 2f8fB1 ASP 168 HA -0.06 0.01 0.44 -0.75 4.63 4.27 2f8fB1 ASP 168 HB2 -0.21 0.15 0.11 -0.04 2.71 2.72 2f8fB1 ASP 168 HB3 -0.09 -0.03 0.02 -0.04 2.70 2.56 2f8fB1 HIS 169 H -0.29 0.34 -0.34 -0.55 8.41 7.58 2f8fB1 HIS 169 HA -0.39 0.05 0.55 -0.75 4.63 4.09 2f8fB1 HIS 169 HB2 -0.50 0.16 0.17 -0.04 3.26 3.05 2f8fB1 HIS 169 HB3 -1.47 -0.05 -0.02 -0.04 3.20 1.62 2f8fB1 HIS 169 HD2 -0.28 -0.01 -0.04 -0.04 6.97 6.59 2f8fB1 HIS 169 HE1 0.03 -0.16 -0.10 -0.04 7.75 7.48 2f8fB1 VAL 170 H -0.11 0.44 -0.11 -0.55 8.24 7.90 2f8fB1 VAL 170 HA -0.07 0.02 0.40 -0.75 4.13 3.73 2f8fB1 VAL 170 HB -0.07 0.13 0.16 -0.04 2.12 2.30 2f8fB1 VAL 170 HG13 -0.14 -0.02 -0.13 -0.04 0.97 0.64 2f8fB1 VAL 170 HG23 -0.12 0.04 0.01 -0.04 0.95 0.84 2f8fB1 THR 171 H -0.03 0.54 -0.18 -0.55 8.28 8.07 2f8fB1 THR 171 HA 0.06 0.13 0.26 -0.75 4.39 4.09 2f8fB1 THR 171 HB 0.04 -0.04 0.01 -0.04 4.32 4.29 2f8fB1 THR 171 HG23 0.05 0.00 -0.02 -0.04 1.22 1.21 2f8fB1 ASP 172 H 0.01 0.47 -0.27 -0.55 8.40 8.06 2f8fB1 ASP 172 HA 0.05 -0.00 0.49 -0.75 4.63 4.41 2f8fB1 ASP 172 HB2 0.09 0.17 0.11 -0.04 2.71 3.04 2f8fB1 ASP 172 HB3 0.11 -0.08 0.05 -0.04 2.70 2.74 2f8fB1 LEU 173 H 0.04 0.35 -0.55 -0.55 8.37 7.67 2f8fB1 LEU 173 HA 0.06 0.08 0.67 -0.75 4.35 4.41 2f8fB1 LEU 173 HB2 -0.01 0.18 0.14 -0.04 1.64 1.90 2f8fB1 LEU 173 HB3 0.01 -0.09 0.06 -0.04 1.64 1.57 2f8fB1 LEU 173 HG 0.19 0.24 0.05 -0.04 1.64 2.08 2f8fB1 LEU 173 HD13 0.07 -0.04 -0.00 -0.04 0.93 0.92 2f8fB1 LEU 173 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.89 2f8fB1 ASP 174 H 0.05 0.35 -0.09 -0.55 8.40 8.15 2f8fB1 ASP 174 HA 0.07 0.06 0.50 -0.75 4.63 4.50 2f8fB1 ASP 174 HB2 0.10 0.16 0.00 -0.04 2.71 2.93 2f8fB1 ASP 174 HB3 0.14 -0.00 0.08 -0.04 2.70 2.88 2f8fB1 LYS 175 H 0.07 0.18 0.09 -0.55 8.42 8.20 2f8fB1 LYS 175 HA 0.07 0.12 0.39 -0.75 4.32 4.15 2f8fB1 LYS 175 HB2 0.05 0.12 0.11 -0.04 1.87 2.11 2f8fB1 LYS 175 HB3 0.05 -0.04 0.11 -0.04 1.79 1.86 2f8fB1 LYS 175 HG2 0.04 -0.02 -0.03 -0.04 1.46 1.40 2f8fB1 LYS 175 HG3 0.05 -0.03 0.15 -0.04 1.46 1.59 2f8fB1 LYS 175 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 2f8fB1 LYS 175 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 2f8fB1 LYS 175 HE2 0.04 -0.05 0.03 -0.04 2.99 2.98 2f8fB1 LYS 175 HE3 0.04 0.08 -0.05 -0.04 2.99 3.02 2f8fB1 GLU 176 H 0.10 0.06 -0.44 -0.55 8.60 7.78 2f8fB1 GLU 176 HA 0.07 0.18 0.77 -0.75 4.29 4.56 2f8fB1 GLU 176 HB2 0.06 0.04 -0.04 -0.04 2.09 2.11 2f8fB1 GLU 176 HB3 0.03 0.03 0.11 -0.04 1.99 2.12 2f8fB1 GLU 176 HG2 0.05 -0.09 -0.07 -0.04 2.34 2.19 2f8fB1 GLU 176 HG3 0.04 0.03 -0.02 -0.04 2.34 2.34 2f8fB1 PHE 177 H 0.24 0.56 -0.16 -0.55 8.34 8.43 2f8fB1 PHE 177 HA 0.06 0.06 0.12 -0.75 4.62 4.11 2f8fB1 PHE 177 HB2 0.05 0.05 0.11 -0.04 3.15 3.32 2f8fB1 PHE 177 HB3 0.06 -0.01 -0.01 -0.04 3.06 3.05 2f8fB1 PHE 177 HD2 0.08 -0.03 -0.12 -0.04 7.28 7.17 2f8fB1 PHE 177 HE2 0.10 -0.01 -0.02 -0.04 7.38 7.41 2f8fB1 PHE 177 HZ 0.08 0.10 0.09 -0.04 7.32 7.55 2f8fB1 LEU 178 H 0.21 0.10 -0.33 -0.55 8.37 7.79 2f8fB1 LEU 178 HA 0.25 0.19 0.73 -0.75 4.35 4.77 2f8fB1 LEU 178 HB2 0.17 0.02 -0.04 -0.04 1.64 1.74 2f8fB1 LEU 178 HB3 0.19 0.02 0.05 -0.04 1.64 1.86 2f8fB1 LEU 178 HG 0.34 0.05 -0.21 -0.04 1.64 1.78 2f8fB1 LEU 178 HD13 0.14 -0.01 -0.11 -0.04 0.93 0.90 2f8fB1 LEU 178 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 2f8fB1 THR 179 H 0.09 0.36 -0.35 -0.55 8.28 7.83 2f8fB1 THR 179 HA 0.03 -0.04 0.48 -0.75 4.39 4.10 2f8fB1 THR 179 HB 0.01 0.16 0.17 -0.04 4.32 4.62 2f8fB1 THR 179 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.05 2f8fB1 GLY 180 H -0.07 0.12 0.23 -0.55 8.43 8.15 2f8fB1 GLY 180 HA2 -0.07 -0.03 0.33 -0.51 4.01 3.73 2f8fB1 GLY 180 HA3 -0.05 0.05 0.40 -0.51 4.01 3.90 2f8fB1 LYS 181 H 0.05 0.49 -0.34 -0.55 8.42 8.07 2f8fB1 LYS 181 HA -0.18 0.12 0.79 -0.75 4.32 4.29 2f8fB1 LYS 181 HB2 -0.11 0.07 -0.19 -0.04 1.87 1.59 2f8fB1 LYS 181 HB3 -0.77 -0.11 0.03 -0.04 1.79 0.90 2f8fB1 LYS 181 HG2 -0.27 -0.04 -0.01 -0.04 1.46 1.09 2f8fB1 LYS 181 HG3 -0.18 0.11 -0.34 -0.04 1.46 1.02 2f8fB1 LYS 181 HD2 -0.45 -0.08 0.00 -0.04 1.69 1.12 2f8fB1 LYS 181 HD3 -0.25 -0.04 -0.02 -0.04 1.68 1.32 2f8fB1 LYS 181 HE2 -0.25 -0.00 -0.05 -0.04 2.99 2.65 2f8fB1 LYS 181 HE3 -0.26 0.19 0.10 -0.04 2.99 2.97 2f8fB1 TYR 182 H -0.47 0.14 0.12 -0.55 8.29 7.53 2f8fB1 TYR 182 HA 0.03 0.02 0.37 -0.75 4.56 4.23 2f8fB1 TYR 182 HB2 -0.01 0.12 -0.02 -0.04 3.06 3.12 2f8fB1 TYR 182 HB3 -0.01 -0.10 0.15 -0.04 2.98 2.98 2f8fB1 TYR 182 HD2 0.03 0.01 -0.09 -0.04 7.15 7.06 2f8fB1 TYR 182 HE2 0.04 0.08 -0.07 -0.04 6.85 6.87 2f8fB1 PRO 183 HA 0.19 0.10 0.37 -0.51 4.44 4.59 2f8fB1 PRO 183 HB2 0.06 0.06 -0.06 -0.04 2.28 2.30 2f8fB1 PRO 183 HB3 0.04 0.07 0.04 -0.04 2.02 2.13 2f8fB1 PRO 183 HG2 0.04 0.01 0.05 -0.04 2.03 2.09 2f8fB1 PRO 183 HG3 0.01 0.11 0.01 -0.04 2.03 2.12 2f8fB1 PRO 183 HD2 0.01 0.03 0.12 -0.04 3.68 3.80 2f8fB1 PRO 183 HD3 0.01 0.19 -0.22 -0.04 3.65 3.60 2f8fB1 GLU 184 H 0.10 0.11 -0.28 -0.55 8.60 7.98 2f8fB1 GLU 184 HA 0.07 0.10 0.30 -0.75 4.29 4.00 2f8fB1 GLU 184 HB2 0.07 -0.06 0.03 -0.04 2.09 2.08 2f8fB1 GLU 184 HB3 0.04 0.08 -0.03 -0.04 1.99 2.05 2f8fB1 GLU 184 HG2 0.04 0.10 -0.01 -0.04 2.34 2.43 2f8fB1 GLU 184 HG3 0.04 0.05 -0.02 -0.04 2.34 2.37 2f8fB1 ILE 185 H 0.09 0.29 -0.21 -0.55 8.25 7.87 2f8fB1 ILE 185 HA 0.00 0.08 0.58 -0.75 4.18 4.09 2f8fB1 ILE 185 HB -0.07 0.17 0.15 -0.04 1.89 2.10 2f8fB1 ILE 185 HG12 -0.12 -0.01 -0.03 -0.04 1.49 1.30 2f8fB1 ILE 185 HG13 -0.04 -0.07 -0.03 -0.04 1.21 1.03 2f8fB1 ILE 185 HG23 -0.16 -0.00 -0.16 -0.04 0.93 0.57 2f8fB1 ILE 185 HD13 -0.26 0.01 0.03 -0.04 0.88 0.62 2f8fB1 HIS 186 H -0.01 0.42 0.03 -0.55 8.41 8.31 2f8fB1 HIS 186 HA 0.05 0.02 0.50 -0.75 4.63 4.45 2f8fB1 HIS 186 HB2 0.04 0.12 0.17 -0.04 3.26 3.55 2f8fB1 HIS 186 HB3 0.03 -0.03 0.02 -0.04 3.20 3.18 2f8fB1 HIS 186 HD2 0.07 0.11 -0.12 -0.04 6.97 6.99 2f8fB1 HIS 186 HE1 0.05 -0.06 -0.12 -0.04 7.75 7.57 2f8fB1 LYS 187 H 0.15 0.68 -0.09 -0.55 8.42 8.61 2f8fB1 LYS 187 HA 0.06 -0.02 0.37 -0.75 4.32 3.98 2f8fB1 LYS 187 HB2 0.07 0.03 0.06 -0.04 1.87 1.99 2f8fB1 LYS 187 HB3 0.08 0.08 0.06 -0.04 1.79 1.97 2f8fB1 LYS 187 HG2 0.04 0.00 -0.04 -0.04 1.46 1.42 2f8fB1 LYS 187 HG3 0.04 0.05 -0.11 -0.04 1.46 1.39 2f8fB1 LYS 187 HD2 0.03 -0.07 0.08 -0.04 1.69 1.69 2f8fB1 LYS 187 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 2f8fB1 LYS 187 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 2f8fB1 LYS 187 HE3 0.02 0.05 -0.01 -0.04 2.99 3.00 2f8fB1 HIS 188 H 0.14 0.30 -0.47 -0.55 8.41 7.84 2f8fB1 HIS 188 HA 0.00 0.14 0.45 -0.75 4.63 4.46 2f8fB1 HIS 188 HB2 -0.01 0.10 0.13 -0.04 3.26 3.44 2f8fB1 HIS 188 HB3 -0.02 0.14 0.19 -0.04 3.20 3.47 2f8fB1 HIS 188 HD2 -0.02 0.09 -0.04 -0.04 6.97 6.95 2f8fB1 HIS 188 HE1 -0.04 0.13 0.07 -0.04 7.75 7.87 2f8fB1 ARG 189 H 0.07 0.47 -0.15 -0.55 8.46 8.29 2f8fB1 ARG 189 HA -0.12 -0.01 0.37 -0.75 4.34 3.83 2f8fB1 ARG 189 HB2 0.05 -0.01 0.09 -0.04 1.90 1.98 2f8fB1 ARG 189 HB3 0.04 0.12 0.15 -0.04 1.80 2.07 2f8fB1 ARG 189 HG2 -0.00 0.00 -0.22 -0.04 1.67 1.41 2f8fB1 ARG 189 HG3 -0.00 -0.05 0.02 -0.04 1.67 1.59 2f8fB1 ARG 189 HD2 0.04 0.02 -0.03 -0.04 3.22 3.21 2f8fB1 ARG 189 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16 2f8fB1 GLU 190 H 0.01 0.51 -0.10 -0.55 8.60 8.48 2f8fB1 GLU 190 HA -0.01 -0.00 0.45 -0.75 4.29 3.98 2f8fB1 GLU 190 HB2 0.03 0.09 0.13 -0.04 2.09 2.29 2f8fB1 GLU 190 HB3 0.00 0.11 0.18 -0.04 1.99 2.24 2f8fB1 GLU 190 HG2 -0.00 -0.02 -0.08 -0.04 2.34 2.19 2f8fB1 GLU 190 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 2f8fB1 ASN 191 H -0.04 0.65 -0.05 -0.55 8.53 8.54 2f8fB1 ASN 191 HA -0.04 -0.05 0.30 -0.75 4.76 4.23 2f8fB1 ASN 191 HB2 -0.10 0.16 0.12 -0.04 2.88 3.02 2f8fB1 ASN 191 HB3 -0.05 -0.11 -0.05 -0.04 2.79 2.55 2f8fB1 ASN 191 HD21 0.01 -0.12 0.01 -0.04 7.03 6.90 2f8fB1 ASN 191 HD22 0.01 0.48 0.12 -0.04 7.74 8.31 2f8fB1 LEU 192 H -0.20 0.43 -0.43 -0.55 8.37 7.62 2f8fB1 LEU 192 HA -0.12 -0.01 0.47 -0.75 4.35 3.93 2f8fB1 LEU 192 HB2 -0.44 0.00 0.07 -0.04 1.64 1.23 2f8fB1 LEU 192 HB3 -0.20 0.10 0.15 -0.04 1.64 1.66 2f8fB1 LEU 192 HG -0.06 0.03 -0.32 -0.04 1.64 1.25 2f8fB1 LEU 192 HD13 -0.06 -0.04 -0.02 -0.04 0.93 0.78 2f8fB1 LEU 192 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 2f8fB1 LEU 193 H -0.06 0.71 0.08 -0.55 8.37 8.55 2f8fB1 LEU 193 HA -0.02 -0.01 0.42 -0.75 4.35 3.99 2f8fB1 LEU 193 HB2 -0.02 0.06 0.10 -0.04 1.64 1.75 2f8fB1 LEU 193 HB3 -0.01 -0.07 0.05 -0.04 1.64 1.57 2f8fB1 LEU 193 HG -0.02 0.30 0.08 -0.04 1.64 1.95 2f8fB1 LEU 193 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.84 2f8fB1 LEU 193 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.79 2f8fB1 ALA 194 H -0.03 0.48 -0.22 -0.55 8.40 8.08 2f8fB1 ALA 194 HA -0.01 0.01 0.33 -0.75 4.34 3.91 2f8fB1 ALA 194 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 2f8fB1 SER 195 H -0.04 0.36 -0.29 -0.55 8.46 7.95 2f8fB1 SER 195 HA -0.02 0.02 0.49 -0.75 4.49 4.23 2f8fB1 SER 195 HB2 -0.03 0.12 0.16 -0.04 3.95 4.15 2f8fB1 SER 195 HB3 -0.04 0.01 0.12 -0.04 3.93 3.98 2f8fB1 SER 196 H -0.02 0.37 -0.54 -0.55 8.46 7.72 2f8fB1 SER 196 HA -0.01 0.18 0.88 -0.75 4.49 4.78 2f8fB1 SER 196 HB2 -0.02 0.03 -0.09 -0.04 3.95 3.82 2f8fB1 SER 196 HB3 -0.02 0.02 0.15 -0.04 3.93 4.04 2f8fB1 PRO 197 HA 0.00 0.09 0.55 -0.51 4.44 4.57 2f8fB1 PRO 197 HB2 0.00 -0.03 0.10 -0.04 2.28 2.31 2f8fB1 PRO 197 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2f8fB1 PRO 197 HG2 -0.00 0.03 0.08 -0.04 2.03 2.10 2f8fB1 PRO 197 HG3 -0.00 0.08 0.08 -0.04 2.03 2.15 2f8fB1 PRO 197 HD2 -0.01 0.11 0.15 -0.04 3.68 3.89 2f8fB1 PRO 197 HD3 -0.01 0.33 -0.22 -0.04 3.65 3.71 2f8fB1 ARG 198 H 0.00 0.20 -0.12 -0.55 8.46 7.99 2f8fB1 ARG 198 HA 0.02 0.05 0.37 -0.75 4.34 4.03 2f8fB1 ARG 198 HB2 -0.01 -0.05 -0.00 -0.04 1.90 1.80 2f8fB1 ARG 198 HB3 -0.00 0.07 -0.09 -0.04 1.80 1.74 2f8fB1 ARG 198 HG2 -0.00 -0.02 0.05 -0.04 1.67 1.66 2f8fB1 ARG 198 HG3 -0.00 -0.08 0.07 -0.04 1.67 1.62 2f8fB1 ARG 198 HD2 -0.02 0.02 0.06 -0.04 3.22 3.24 2f8fB1 ARG 198 HD3 -0.02 0.25 0.10 -0.04 3.22 3.50 2f8fB1 LEU 199 H 0.01 0.17 -0.25 -0.55 8.37 7.75 2f8fB1 LEU 199 HA 0.08 0.03 0.48 -0.75 4.35 4.18 2f8fB1 LEU 199 HB2 -0.01 -0.03 0.04 -0.04 1.64 1.60 2f8fB1 LEU 199 HB3 0.00 0.20 0.07 -0.04 1.64 1.87 2f8fB1 LEU 199 HG 0.06 -0.00 -0.15 -0.04 1.64 1.50 2f8fB1 LEU 199 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 2f8fB1 LEU 199 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.71 2f8fB1 ALA 200 H 0.02 0.61 -0.01 -0.55 8.40 8.47 2f8fB1 ALA 200 HA 0.02 -0.02 0.47 -0.75 4.34 4.06 2f8fB1 ALA 200 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 2f8fB1 LYS 201 H 0.03 0.75 -0.06 -0.55 8.42 8.59 2f8fB1 LYS 201 HA 0.01 -0.02 0.44 -0.75 4.32 3.99 2f8fB1 LYS 201 HB2 0.02 -0.01 0.08 -0.04 1.87 1.92 2f8fB1 LYS 201 HB3 0.05 0.14 0.18 -0.04 1.79 2.12 2f8fB1 LYS 201 HG2 0.03 -0.01 -0.06 -0.04 1.46 1.39 2f8fB1 LYS 201 HG3 0.02 -0.02 -0.18 -0.04 1.46 1.24 2f8fB1 LYS 201 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2f8fB1 LYS 201 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 2f8fB1 LYS 201 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2f8fB1 LYS 201 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2f8fB1 TYR 202 H 0.15 0.62 -0.07 -0.55 8.29 8.44 2f8fB1 TYR 202 HA -0.00 -0.03 0.35 -0.75 4.56 4.12 2f8fB1 TYR 202 HB2 0.01 -0.01 0.10 -0.04 3.06 3.11 2f8fB1 TYR 202 HB3 -0.01 0.03 0.19 -0.04 2.98 3.15 2f8fB1 TYR 202 HD2 0.00 0.02 -0.08 -0.04 7.15 7.05 2f8fB1 TYR 202 HE2 0.01 -0.05 -0.08 -0.04 6.85 6.69 2f8fB1 LEU 203 H 0.08 0.54 -0.28 -0.55 8.37 8.16 2f8fB1 LEU 203 HA -0.18 0.04 0.36 -0.75 4.35 3.82 2f8fB1 LEU 203 HB2 0.02 0.07 0.12 -0.04 1.64 1.82 2f8fB1 LEU 203 HB3 -0.01 -0.07 -0.06 -0.04 1.64 1.46 2f8fB1 LEU 203 HG 0.18 0.04 -0.02 -0.04 1.64 1.80 2f8fB1 LEU 203 HD13 0.03 -0.04 -0.10 -0.04 0.93 0.78 2f8fB1 LEU 203 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 2f8fB1 SER 204 H -0.02 0.57 -0.03 -0.55 8.46 8.44 2f8fB1 SER 204 HA -0.03 -0.05 0.47 -0.75 4.49 4.13 2f8fB1 SER 204 HB2 -0.01 -0.00 0.12 -0.04 3.95 4.01 2f8fB1 SER 204 HB3 -0.02 0.06 0.15 -0.04 3.93 4.09 2f8fB1 ASP 205 H -0.06 0.42 -0.21 -0.55 8.40 8.00 2f8fB1 ASP 205 HA -0.05 0.03 0.35 -0.75 4.63 4.20 2f8fB1 ASP 205 HB2 -0.10 0.15 0.05 -0.04 2.71 2.77 2f8fB1 ASP 205 HB3 -0.06 -0.08 0.04 -0.04 2.70 2.57