============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 6 0.840 5.505 4.629 -2.541 -99.200 -91.000 PHE 7 1.000 15.212 1.779 0.891 -99.200 -91.000 HIS 16 0.900 27.495 3.293 17.048 -99.200 -91.000 TRP 21 1.040 15.217 18.381 19.377 -99.200 -91.000 TRP6 21 1.020 14.464 19.987 17.767 -99.200 -91.000 PHE 27 1.000 23.118 11.549 11.302 -99.200 -91.000 TYR 37 0.840 13.931 10.358 -4.367 -99.200 -91.000 TYR 42 0.840 10.499 17.517 3.006 -99.200 -91.000 TYR 56 0.840 3.160 19.515 13.298 -99.200 -91.000 TYR 57 0.840 3.905 13.694 9.262 -99.200 -91.000 HIS 67 0.900 4.985 14.414 4.522 -99.200 -91.000 TYR 89 0.840 11.662 14.173 25.006 -99.200 -91.000 PHE 90 1.000 12.943 13.659 16.625 -99.200 -91.000 HIS 111 0.900 0.701 13.171 2.735 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oq3A20 MET 1 H 0.03 0.00 0.09 -0.55 8.47 8.04 2oq3A20 MET 1 HA 0.06 -0.07 0.16 -0.75 4.52 3.92 2oq3A20 MET 1 HB2 0.11 0.01 -0.03 -0.04 2.15 2.20 2oq3A20 MET 1 HB3 0.22 0.01 -0.22 -0.04 2.03 2.00 2oq3A20 MET 1 HG2 0.22 0.01 -0.05 -0.04 2.63 2.77 2oq3A20 MET 1 HG3 0.15 -0.04 0.01 -0.04 2.56 2.63 2oq3A20 MET 1 HE3 0.02 -0.00 0.01 -0.04 2.10 2.09 2oq3A20 ARG 2 H 0.08 0.13 0.05 -0.55 8.46 8.16 2oq3A20 ARG 2 HA 0.07 0.00 0.60 -0.75 4.34 4.26 2oq3A20 ARG 2 HB2 0.05 0.04 0.12 -0.04 1.90 2.07 2oq3A20 ARG 2 HB3 0.07 -0.09 -0.08 -0.04 1.80 1.66 2oq3A20 ARG 2 HG2 0.03 0.04 -0.01 -0.04 1.67 1.69 2oq3A20 ARG 2 HG3 0.04 0.05 0.02 -0.04 1.67 1.74 2oq3A20 ARG 2 HD2 0.03 -0.03 0.04 -0.04 3.22 3.22 2oq3A20 ARG 2 HD3 0.03 0.04 -0.00 -0.04 3.22 3.24 2oq3A20 LEU 3 H 0.08 0.25 0.31 -0.55 8.37 8.45 2oq3A20 LEU 3 HA 0.18 0.09 0.52 -0.75 4.35 4.39 2oq3A20 LEU 3 HB2 0.05 0.14 0.24 -0.04 1.64 2.04 2oq3A20 LEU 3 HB3 0.07 -0.04 0.03 -0.04 1.64 1.66 2oq3A20 LEU 3 HG -0.02 0.02 0.04 -0.04 1.64 1.64 2oq3A20 LEU 3 HD13 -0.03 -0.00 -0.11 -0.04 0.93 0.74 2oq3A20 LEU 3 HD23 0.00 0.04 0.07 -0.04 0.89 0.96 2oq3A20 SER 4 H 0.13 0.11 -0.18 -0.55 8.46 7.99 2oq3A20 SER 4 HA 0.28 0.19 0.40 -0.75 4.49 4.61 2oq3A20 SER 4 HB2 0.08 0.05 0.06 -0.04 3.95 4.10 2oq3A20 SER 4 HB3 0.16 -0.01 0.02 -0.04 3.93 4.06 2oq3A20 ASP 5 H 0.13 0.35 -0.86 -0.55 8.40 7.47 2oq3A20 ASP 5 HA -0.05 0.20 0.76 -0.75 4.63 4.79 2oq3A20 ASP 5 HB2 -0.01 -0.09 -0.05 -0.04 2.71 2.52 2oq3A20 ASP 5 HB3 -0.04 0.10 0.05 -0.04 2.70 2.77 2oq3A20 TYR 6 H 0.18 0.36 -0.12 -0.55 8.29 8.15 2oq3A20 TYR 6 HA -0.02 0.16 0.66 -0.75 4.56 4.59 2oq3A20 TYR 6 HB2 0.03 0.03 0.11 -0.04 3.06 3.19 2oq3A20 TYR 6 HB3 -0.01 -0.08 -0.07 -0.04 2.98 2.78 2oq3A20 TYR 6 HD2 0.01 0.03 -0.12 -0.04 7.15 7.03 2oq3A20 TYR 6 HE2 0.01 -0.05 -0.12 -0.04 6.85 6.65 2oq3A20 PHE 7 H 0.27 0.60 0.24 -0.55 8.34 8.90 2oq3A20 PHE 7 HA -0.06 0.13 0.73 -0.75 4.62 4.66 2oq3A20 PHE 7 HB2 -0.01 -0.02 -0.12 -0.04 3.15 2.95 2oq3A20 PHE 7 HB3 0.02 0.06 0.03 -0.04 3.06 3.13 2oq3A20 PHE 7 HD2 -0.00 0.06 -0.18 -0.04 7.28 7.12 2oq3A20 PHE 7 HE2 0.00 -0.11 -0.28 -0.04 7.38 6.95 2oq3A20 PHE 7 HZ 0.01 -0.09 -0.16 -0.04 7.32 7.03 2oq3A20 PRO 8 HA -0.23 0.15 0.31 -0.51 4.44 4.16 2oq3A20 PRO 8 HB2 -0.05 0.01 0.08 -0.04 2.28 2.27 2oq3A20 PRO 8 HB3 -0.08 0.07 0.05 -0.04 2.02 2.02 2oq3A20 PRO 8 HG2 -0.18 0.03 0.20 -0.04 2.03 2.04 2oq3A20 PRO 8 HG3 -0.39 0.02 0.10 -0.04 2.03 1.72 2oq3A20 PRO 8 HD2 -0.28 0.18 0.28 -0.04 3.68 3.82 2oq3A20 PRO 8 HD3 -0.35 0.09 0.44 -0.04 3.65 3.79 2oq3A20 GLU 9 H -0.32 0.42 0.21 -0.55 8.60 8.36 2oq3A20 GLU 9 HA -0.34 0.06 0.40 -0.75 4.29 3.66 2oq3A20 GLU 9 HB2 -0.13 0.17 -0.21 -0.04 2.09 1.88 2oq3A20 GLU 9 HB3 -0.07 0.01 -0.12 -0.04 1.99 1.77 2oq3A20 GLU 9 HG2 -0.02 -0.11 0.07 -0.04 2.34 2.24 2oq3A20 GLU 9 HG3 -0.04 0.03 0.13 -0.04 2.34 2.41 2oq3A20 SER 10 H 0.02 0.18 0.12 -0.55 8.46 8.23 2oq3A20 SER 10 HA 0.06 0.03 0.37 -0.75 4.49 4.19 2oq3A20 SER 10 HB2 0.03 0.14 0.02 -0.04 3.95 4.10 2oq3A20 SER 10 HB3 0.03 0.00 0.15 -0.04 3.93 4.08 2oq3A20 SER 11 H 0.17 0.02 -0.70 -0.55 8.46 7.40 2oq3A20 SER 11 HA 0.12 0.14 0.72 -0.75 4.49 4.72 2oq3A20 SER 11 HB2 0.16 -0.01 0.06 -0.04 3.95 4.12 2oq3A20 SER 11 HB3 0.14 -0.03 0.24 -0.04 3.93 4.24 2oq3A20 ILE 12 H 0.17 0.19 -0.19 -0.55 8.25 7.87 2oq3A20 ILE 12 HA 0.04 0.44 0.94 -0.75 4.18 4.84 2oq3A20 ILE 12 HB 0.12 -0.11 -0.00 -0.04 1.89 1.86 2oq3A20 ILE 12 HG12 -0.14 0.05 0.06 -0.04 1.49 1.42 2oq3A20 ILE 12 HG13 -0.19 0.08 -0.09 -0.04 1.21 0.96 2oq3A20 ILE 12 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.77 2oq3A20 ILE 12 HD13 -0.46 -0.02 -0.19 -0.04 0.88 0.17 2oq3A20 SER 13 H 0.00 0.55 0.34 -0.55 8.46 8.81 2oq3A20 SER 13 HA -0.01 0.01 0.42 -0.75 4.49 4.15 2oq3A20 SER 13 HB2 -0.00 0.02 -0.05 -0.04 3.95 3.87 2oq3A20 SER 13 HB3 -0.06 0.03 0.03 -0.04 3.93 3.89 2oq3A20 VAL 14 H -0.07 0.26 0.22 -0.55 8.24 8.10 2oq3A20 VAL 14 HA -0.06 0.25 0.90 -0.75 4.13 4.47 2oq3A20 VAL 14 HB -0.05 -0.11 -0.00 -0.04 2.12 1.92 2oq3A20 VAL 14 HG13 -0.03 0.05 -0.15 -0.04 0.97 0.80 2oq3A20 VAL 14 HG23 -0.03 -0.03 -0.37 -0.04 0.95 0.48 2oq3A20 ILE 15 H -0.10 0.67 0.32 -0.55 8.25 8.59 2oq3A20 ILE 15 HA -0.31 0.11 0.84 -0.75 4.18 4.06 2oq3A20 ILE 15 HB -0.19 0.19 0.00 -0.04 1.89 1.85 2oq3A20 ILE 15 HG12 -0.44 0.05 -0.10 -0.04 1.49 0.96 2oq3A20 ILE 15 HG13 -0.28 -0.05 -0.56 -0.04 1.21 0.28 2oq3A20 ILE 15 HG23 -0.25 -0.04 -0.30 -0.04 0.93 0.30 2oq3A20 ILE 15 HD13 -1.10 -0.00 -0.14 -0.04 0.88 -0.40 2oq3A20 HIS 16 H -0.32 0.19 0.17 -0.55 8.41 7.90 2oq3A20 HIS 16 HA -0.02 0.10 0.57 -0.75 4.63 4.52 2oq3A20 HIS 16 HB2 -0.02 0.02 0.13 -0.04 3.26 3.35 2oq3A20 HIS 16 HB3 -0.01 0.05 0.07 -0.04 3.20 3.27 2oq3A20 HIS 16 HD2 -0.01 0.01 0.05 -0.04 6.97 6.97 2oq3A20 HIS 16 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.71 2oq3A20 SER 17 H -0.01 0.20 -0.05 -0.55 8.46 8.06 2oq3A20 SER 17 HA 0.05 0.05 0.32 -0.75 4.49 4.15 2oq3A20 SER 17 HB2 0.06 0.15 -0.06 -0.04 3.95 4.06 2oq3A20 SER 17 HB3 0.06 0.15 0.08 -0.04 3.93 4.18 2oq3A20 ALA 18 H 0.08 0.26 -0.04 -0.55 8.40 8.15 2oq3A20 ALA 18 HA 0.11 0.13 0.72 -0.75 4.34 4.55 2oq3A20 ALA 18 HB3 0.17 -0.01 -0.10 -0.04 1.41 1.43 2oq3A20 LYS 19 H 0.17 0.11 0.07 -0.55 8.42 8.23 2oq3A20 LYS 19 HA 0.04 0.16 0.35 -0.75 4.32 4.12 2oq3A20 LYS 19 HB2 0.08 0.02 0.12 -0.04 1.87 2.05 2oq3A20 LYS 19 HB3 -0.02 -0.10 0.06 -0.04 1.79 1.69 2oq3A20 LYS 19 HG2 -0.02 -0.00 -0.00 -0.04 1.46 1.40 2oq3A20 LYS 19 HG3 -0.02 0.02 -0.01 -0.04 1.46 1.40 2oq3A20 LYS 19 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2oq3A20 LYS 19 HD3 0.03 0.04 0.03 -0.04 1.68 1.74 2oq3A20 LYS 19 HE2 0.08 -0.03 -0.01 -0.04 2.99 2.99 2oq3A20 LYS 19 HE3 0.04 -0.01 0.00 -0.04 2.99 2.98 2oq3A20 ASP 20 H -0.02 0.13 -0.09 -0.55 8.40 7.87 2oq3A20 ASP 20 HA -0.04 0.25 0.26 -0.75 4.63 4.35 2oq3A20 ASP 20 HB2 -0.20 0.24 -0.09 -0.04 2.71 2.63 2oq3A20 ASP 20 HB3 -0.44 -0.27 -0.07 -0.04 2.70 1.88 2oq3A20 TRP 21 H -0.23 0.32 0.07 -0.55 7.97 7.58 2oq3A20 TRP 21 HA -0.48 0.09 0.35 -0.75 4.62 3.83 2oq3A20 TRP 21 HB2 -1.64 0.03 -0.03 -0.04 3.23 1.55 2oq3A20 TRP 21 HB3 -0.56 0.13 -0.27 -0.04 3.23 2.49 2oq3A20 TRP 21 HD1 -0.18 0.09 0.14 -0.04 7.22 7.24 2oq3A20 TRP 21 HE1 -0.13 0.05 0.05 -0.04 10.20 10.14 2oq3A20 TRP 21 HE3 -0.36 -0.06 -0.32 -0.04 7.59 6.81 2oq3A20 TRP 21 HZ2 -0.08 0.05 -0.02 -0.04 7.44 7.35 2oq3A20 TRP 21 HZ3 -0.08 -0.03 0.02 -0.04 7.13 7.00 2oq3A20 TRP 21 HH2 -0.06 0.04 -0.06 -0.04 7.19 7.07 2oq3A20 GLN 22 H -1.56 0.13 -0.17 -0.55 8.47 6.33 2oq3A20 GLN 22 HA -0.58 0.12 0.38 -0.75 4.36 3.54 2oq3A20 GLN 22 HB2 -0.64 -0.07 0.03 -0.04 2.15 1.43 2oq3A20 GLN 22 HB3 -0.48 0.07 -0.02 -0.04 2.02 1.55 2oq3A20 GLN 22 HG2 -1.31 0.07 0.01 -0.04 2.40 1.12 2oq3A20 GLN 22 HG3 -2.59 -0.05 0.04 -0.04 2.39 -0.25 2oq3A20 GLN 22 HE21 -0.69 -0.07 0.01 -0.04 6.97 6.18 2oq3A20 GLN 22 HE22 -0.29 0.06 -0.01 -0.04 7.69 7.42 2oq3A20 GLU 23 H -0.29 0.07 -0.33 -0.55 8.60 7.51 2oq3A20 GLU 23 HA -0.15 0.09 0.32 -0.75 4.29 3.79 2oq3A20 GLU 23 HB2 -0.10 0.05 0.08 -0.04 2.09 2.08 2oq3A20 GLU 23 HB3 0.05 -0.08 0.10 -0.04 1.99 2.02 2oq3A20 GLU 23 HG2 0.20 -0.13 0.07 -0.04 2.34 2.43 2oq3A20 GLU 23 HG3 -0.14 0.01 0.02 -0.04 2.34 2.19 2oq3A20 ALA 24 H 0.01 0.45 -0.27 -0.55 8.40 8.04 2oq3A20 ALA 24 HA 0.33 0.02 0.35 -0.75 4.34 4.28 2oq3A20 ALA 24 HB3 0.31 0.04 -0.02 -0.04 1.41 1.70 2oq3A20 ILE 25 H 0.10 0.51 -0.28 -0.55 8.25 8.03 2oq3A20 ILE 25 HA 0.28 0.07 0.48 -0.75 4.18 4.26 2oq3A20 ILE 25 HB 0.08 0.10 0.10 -0.04 1.89 2.13 2oq3A20 ILE 25 HG12 0.34 0.02 -0.01 -0.04 1.49 1.79 2oq3A20 ILE 25 HG13 0.21 -0.03 -0.01 -0.04 1.21 1.33 2oq3A20 ILE 25 HG23 0.13 -0.01 -0.08 -0.04 0.93 0.93 2oq3A20 ILE 25 HD13 0.39 -0.02 -0.19 -0.04 0.88 1.02 2oq3A20 ASP 26 H -0.00 0.42 -0.13 -0.55 8.40 8.15 2oq3A20 ASP 26 HA -0.01 -0.00 0.33 -0.75 4.63 4.20 2oq3A20 ASP 26 HB2 -0.12 0.01 0.07 -0.04 2.71 2.63 2oq3A20 ASP 26 HB3 -0.23 0.09 0.18 -0.04 2.70 2.69 2oq3A20 PHE 27 H 0.08 0.74 -0.12 -0.55 8.34 8.49 2oq3A20 PHE 27 HA 0.04 -0.02 0.34 -0.75 4.62 4.23 2oq3A20 PHE 27 HB2 0.06 0.04 0.06 -0.04 3.15 3.27 2oq3A20 PHE 27 HB3 0.05 0.01 -0.07 -0.04 3.06 3.01 2oq3A20 PHE 27 HD2 0.02 -0.04 -0.10 -0.04 7.28 7.12 2oq3A20 PHE 27 HE2 0.00 -0.04 -0.01 -0.04 7.38 7.29 2oq3A20 PHE 27 HZ -0.00 0.02 -0.01 -0.04 7.32 7.28 2oq3A20 SER 28 H 0.21 0.33 -0.51 -0.55 8.46 7.94 2oq3A20 SER 28 HA 0.14 0.04 0.36 -0.75 4.49 4.27 2oq3A20 SER 28 HB2 0.16 0.07 0.05 -0.04 3.95 4.19 2oq3A20 SER 28 HB3 0.12 -0.05 -0.07 -0.04 3.93 3.89 2oq3A20 MET 29 H 0.12 0.40 -0.37 -0.55 8.47 8.06 2oq3A20 MET 29 HA 0.12 0.15 0.61 -0.75 4.52 4.64 2oq3A20 MET 29 HB2 0.10 0.03 -0.08 -0.04 2.15 2.16 2oq3A20 MET 29 HB3 0.17 -0.09 -0.10 -0.04 2.03 1.96 2oq3A20 MET 29 HG2 0.14 0.07 -0.27 -0.04 2.63 2.52 2oq3A20 MET 29 HG3 0.12 -0.08 -0.18 -0.04 2.56 2.39 2oq3A20 MET 29 HE3 0.16 0.04 -0.25 -0.04 2.10 2.01 2oq3A20 VAL 30 H 0.07 0.71 0.14 -0.55 8.24 8.61 2oq3A20 VAL 30 HA 0.03 -0.03 0.20 -0.75 4.13 3.58 2oq3A20 VAL 30 HB -0.05 0.07 0.02 -0.04 2.12 2.13 2oq3A20 VAL 30 HG13 0.11 0.04 -0.03 -0.04 0.97 1.04 2oq3A20 VAL 30 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.84 2oq3A20 SER 31 H 0.09 0.21 -0.30 -0.55 8.46 7.92 2oq3A20 SER 31 HA 0.07 0.09 0.41 -0.75 4.49 4.30 2oq3A20 SER 31 HB2 0.08 0.02 0.02 -0.04 3.95 4.03 2oq3A20 SER 31 HB3 0.08 0.16 0.03 -0.04 3.93 4.15 2oq3A20 LEU 32 H 0.08 0.23 -0.29 -0.55 8.37 7.84 2oq3A20 LEU 32 HA 0.15 0.08 0.30 -0.75 4.35 4.13 2oq3A20 LEU 32 HB2 0.07 0.14 -0.01 -0.04 1.64 1.80 2oq3A20 LEU 32 HB3 0.08 -0.08 -0.16 -0.04 1.64 1.43 2oq3A20 LEU 32 HG 0.03 -0.01 -0.19 -0.04 1.64 1.42 2oq3A20 LEU 32 HD13 0.04 -0.00 -0.30 -0.04 0.93 0.62 2oq3A20 LEU 32 HD23 -0.24 0.03 -0.23 -0.04 0.89 0.41 2oq3A20 LEU 33 H 0.07 0.51 -0.28 -0.55 8.37 8.12 2oq3A20 LEU 33 HA 0.03 0.03 0.24 -0.75 4.35 3.89 2oq3A20 LEU 33 HB2 0.05 -0.03 -0.14 -0.04 1.64 1.48 2oq3A20 LEU 33 HB3 0.03 0.14 0.07 -0.04 1.64 1.84 2oq3A20 LEU 33 HG 0.01 0.06 -0.20 -0.04 1.64 1.47 2oq3A20 LEU 33 HD13 0.02 0.02 -0.24 -0.04 0.93 0.69 2oq3A20 LEU 33 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 2oq3A20 ASP 34 H 0.04 0.63 -0.09 -0.55 8.40 8.43 2oq3A20 ASP 34 HA 0.01 0.01 0.38 -0.75 4.63 4.28 2oq3A20 ASP 34 HB2 0.03 -0.03 0.12 -0.04 2.71 2.79 2oq3A20 ASP 34 HB3 0.04 0.12 0.17 -0.04 2.70 3.00 2oq3A20 LYS 35 H 0.07 0.47 -0.22 -0.55 8.42 8.19 2oq3A20 LYS 35 HA 0.02 0.05 0.46 -0.75 4.32 4.10 2oq3A20 LYS 35 HB2 0.28 -0.00 0.08 -0.04 1.87 2.19 2oq3A20 LYS 35 HB3 0.21 -0.04 0.10 -0.04 1.79 2.02 2oq3A20 LYS 35 HG2 0.08 0.09 0.03 -0.04 1.46 1.62 2oq3A20 LYS 35 HG3 0.14 -0.04 -0.04 -0.04 1.46 1.47 2oq3A20 LYS 35 HD2 0.09 -0.03 0.00 -0.04 1.69 1.72 2oq3A20 LYS 35 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 2oq3A20 LYS 35 HE2 0.03 0.01 -0.07 -0.04 2.99 2.92 2oq3A20 LYS 35 HE3 0.02 0.08 -0.01 -0.04 2.99 3.03 2oq3A20 ASN 36 H 0.01 0.30 -0.82 -0.55 8.53 7.47 2oq3A20 ASN 36 HA -0.02 0.19 0.36 -0.75 4.76 4.53 2oq3A20 ASN 36 HB2 -0.05 -0.04 0.15 -0.04 2.88 2.90 2oq3A20 ASN 36 HB3 -0.04 0.01 -0.02 -0.04 2.79 2.69 2oq3A20 ASN 36 HD21 -0.16 0.58 0.08 -0.04 7.03 7.49 2oq3A20 ASN 36 HD22 -0.15 -0.11 -0.02 -0.04 7.74 7.42 2oq3A20 TYR 37 H 0.10 0.52 -0.24 -0.55 8.29 8.12 2oq3A20 TYR 37 HA -0.05 0.02 0.55 -0.75 4.56 4.32 2oq3A20 TYR 37 HB2 -0.04 0.01 0.02 -0.04 3.06 3.01 2oq3A20 TYR 37 HB3 -0.06 -0.06 -0.11 -0.04 2.98 2.71 2oq3A20 TYR 37 HD2 -0.02 -0.06 -0.33 -0.04 7.15 6.70 2oq3A20 TYR 37 HE2 -0.04 0.06 -0.10 -0.04 6.85 6.73 2oq3A20 ILE 38 H 0.01 0.26 -0.30 -0.55 8.25 7.67 2oq3A20 ILE 38 HA -0.17 0.16 0.79 -0.75 4.18 4.21 2oq3A20 ILE 38 HB -0.26 -0.04 -0.06 -0.04 1.89 1.48 2oq3A20 ILE 38 HG12 0.01 -0.06 -0.63 -0.04 1.49 0.76 2oq3A20 ILE 38 HG13 0.01 0.01 -0.51 -0.04 1.21 0.69 2oq3A20 ILE 38 HG23 -0.50 -0.01 -0.28 -0.04 0.93 0.10 2oq3A20 ILE 38 HD13 0.13 0.00 -0.23 -0.04 0.88 0.75 2oq3A20 SER 39 H -0.03 0.23 0.13 -0.55 8.46 8.25 2oq3A20 SER 39 HA 0.00 0.21 0.79 -0.75 4.49 4.74 2oq3A20 SER 39 HB2 0.03 -0.08 0.11 -0.04 3.95 3.96 2oq3A20 SER 39 HB3 0.01 -0.05 0.13 -0.04 3.93 3.98 2oq3A20 GLU 40 H 0.02 0.25 0.15 -0.55 8.60 8.47 2oq3A20 GLU 40 HA 0.04 0.06 0.22 -0.75 4.29 3.85 2oq3A20 GLU 40 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 2oq3A20 GLU 40 HB3 0.01 0.01 0.05 -0.04 1.99 2.02 2oq3A20 GLU 40 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 2oq3A20 GLU 40 HG3 0.01 0.02 0.10 -0.04 2.34 2.43 2oq3A20 ASN 41 H 0.04 0.13 -0.18 -0.55 8.53 7.97 2oq3A20 ASN 41 HA 0.02 0.01 0.40 -0.75 4.76 4.43 2oq3A20 ASN 41 HB2 0.02 -0.03 0.09 -0.04 2.88 2.92 2oq3A20 ASN 41 HB3 0.04 0.14 0.06 -0.04 2.79 2.99 2oq3A20 ASN 41 HD21 0.04 0.65 -0.07 -0.04 7.03 7.61 2oq3A20 ASN 41 HD22 -0.00 -0.08 -0.02 -0.04 7.74 7.60 2oq3A20 TYR 42 H 0.16 0.36 -0.34 -0.55 8.29 7.92 2oq3A20 TYR 42 HA -0.03 0.08 0.22 -0.75 4.56 4.07 2oq3A20 TYR 42 HB2 -0.01 -0.03 -0.14 -0.04 3.06 2.84 2oq3A20 TYR 42 HB3 0.00 0.08 -0.00 -0.04 2.98 3.02 2oq3A20 TYR 42 HD2 -0.02 -0.04 -0.35 -0.04 7.15 6.70 2oq3A20 TYR 42 HE2 -0.07 0.14 -0.14 -0.04 6.85 6.74 2oq3A20 ILE 43 H 0.14 0.28 -0.24 -0.55 8.25 7.88 2oq3A20 ILE 43 HA 0.04 0.05 0.32 -0.75 4.18 3.84 2oq3A20 ILE 43 HB 0.03 0.17 0.09 -0.04 1.89 2.15 2oq3A20 ILE 43 HG12 0.06 -0.02 -0.11 -0.04 1.49 1.38 2oq3A20 ILE 43 HG13 0.15 -0.00 -0.13 -0.04 1.21 1.18 2oq3A20 ILE 43 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.67 2oq3A20 ILE 43 HD13 0.08 0.02 -0.12 -0.04 0.88 0.82 2oq3A20 GLN 44 H 0.01 0.36 -0.17 -0.55 8.47 8.12 2oq3A20 GLN 44 HA 0.01 -0.02 0.33 -0.75 4.36 3.93 2oq3A20 GLN 44 HB2 -0.00 0.02 0.08 -0.04 2.15 2.20 2oq3A20 GLN 44 HB3 -0.00 0.09 0.07 -0.04 2.02 2.15 2oq3A20 GLN 44 HG2 -0.01 0.03 0.00 -0.04 2.40 2.38 2oq3A20 GLN 44 HG3 0.01 -0.02 0.04 -0.04 2.39 2.38 2oq3A20 GLN 44 HE21 -0.06 -0.03 -0.05 -0.04 6.97 6.80 2oq3A20 GLN 44 HE22 -0.03 0.03 -0.03 -0.04 7.69 7.62 2oq3A20 ALA 45 H -0.05 0.60 -0.23 -0.55 8.40 8.17 2oq3A20 ALA 45 HA -0.06 0.01 0.45 -0.75 4.34 3.99 2oq3A20 ALA 45 HB3 -0.16 0.05 0.10 -0.04 1.41 1.35 2oq3A20 ILE 46 H -0.13 0.45 -0.18 -0.55 8.25 7.85 2oq3A20 ILE 46 HA -0.06 0.07 0.49 -0.75 4.18 3.92 2oq3A20 ILE 46 HB 0.03 0.09 0.10 -0.04 1.89 2.07 2oq3A20 ILE 46 HG12 -0.21 0.14 -0.23 -0.04 1.49 1.15 2oq3A20 ILE 46 HG13 -0.34 0.21 -0.00 -0.04 1.21 1.03 2oq3A20 ILE 46 HG23 0.15 -0.01 -0.01 -0.04 0.93 1.02 2oq3A20 ILE 46 HD13 -0.10 -0.05 -0.15 -0.04 0.88 0.54 2oq3A20 LYS 47 H 0.06 0.46 -0.11 -0.55 8.42 8.28 2oq3A20 LYS 47 HA 0.38 0.01 0.33 -0.75 4.32 4.28 2oq3A20 LYS 47 HB2 0.08 0.11 0.16 -0.04 1.87 2.18 2oq3A20 LYS 47 HB3 0.21 -0.04 0.01 -0.04 1.79 1.93 2oq3A20 LYS 47 HG2 0.06 -0.08 0.05 -0.04 1.46 1.45 2oq3A20 LYS 47 HG3 0.08 0.11 0.02 -0.04 1.46 1.63 2oq3A20 LYS 47 HD2 -0.01 -0.00 -0.14 -0.04 1.69 1.49 2oq3A20 LYS 47 HD3 -0.09 -0.03 -0.02 -0.04 1.68 1.49 2oq3A20 LYS 47 HE2 -0.15 0.01 0.01 -0.04 2.99 2.82 2oq3A20 LYS 47 HE3 -0.04 -0.04 -0.08 -0.04 2.99 2.80 2oq3A20 ASP 48 H 0.06 0.71 -0.10 -0.55 8.40 8.52 2oq3A20 ASP 48 HA 0.08 -0.01 0.39 -0.75 4.63 4.34 2oq3A20 ASP 48 HB2 0.02 -0.01 0.11 -0.04 2.71 2.80 2oq3A20 ASP 48 HB3 -0.01 0.10 0.18 -0.04 2.70 2.93 2oq3A20 SER 49 H -0.02 0.52 -0.20 -0.55 8.46 8.21 2oq3A20 SER 49 HA -0.02 0.01 0.51 -0.75 4.49 4.24 2oq3A20 SER 49 HB2 -0.09 0.09 0.24 -0.04 3.95 4.15 2oq3A20 SER 49 HB3 -0.64 -0.04 0.13 -0.04 3.93 3.34 2oq3A20 THR 50 H 0.08 0.49 -0.23 -0.55 8.28 8.07 2oq3A20 THR 50 HA -0.00 0.10 0.20 -0.75 4.39 3.93 2oq3A20 THR 50 HB -0.14 0.09 0.11 -0.04 4.32 4.35 2oq3A20 THR 50 HG23 -0.46 -0.03 -0.11 -0.04 1.22 0.57 2oq3A20 ILE 51 H -0.01 0.41 -0.14 -0.55 8.25 7.96 2oq3A20 ILE 51 HA -0.14 0.02 0.47 -0.75 4.18 3.77 2oq3A20 ILE 51 HB 0.05 0.12 0.17 -0.04 1.89 2.20 2oq3A20 ILE 51 HG12 0.23 -0.04 0.01 -0.04 1.49 1.64 2oq3A20 ILE 51 HG13 0.28 0.13 0.02 -0.04 1.21 1.60 2oq3A20 ILE 51 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.82 2oq3A20 ILE 51 HD13 0.18 -0.04 -0.04 -0.04 0.88 0.93 2oq3A20 ASN 52 H 0.02 0.45 -0.17 -0.55 8.53 8.29 2oq3A20 ASN 52 HA 0.01 -0.04 0.26 -0.75 4.76 4.24 2oq3A20 ASN 52 HB2 0.08 0.07 0.23 -0.04 2.88 3.23 2oq3A20 ASN 52 HB3 0.09 -0.04 -0.03 -0.04 2.79 2.76 2oq3A20 ASN 52 HD21 0.02 0.52 0.05 -0.04 7.03 7.58 2oq3A20 ASN 52 HD22 0.01 -0.11 -0.02 -0.04 7.74 7.57 2oq3A20 ASN 53 H 0.03 0.25 -0.26 -0.55 8.53 8.01 2oq3A20 ASN 53 HA -0.04 0.07 0.77 -0.75 4.76 4.81 2oq3A20 ASN 53 HB2 -0.02 -0.02 -0.10 -0.04 2.88 2.70 2oq3A20 ASN 53 HB3 0.09 0.01 -0.03 -0.04 2.79 2.81 2oq3A20 ASN 53 HD21 -0.75 0.05 -0.13 -0.04 7.03 6.15 2oq3A20 ASN 53 HD22 -0.58 -0.03 -0.26 -0.04 7.74 6.83 2oq3A20 GLY 54 H 0.00 0.27 0.22 -0.55 8.43 8.38 2oq3A20 GLY 54 HA2 -0.17 0.20 0.45 -0.51 4.01 3.98 2oq3A20 GLY 54 HA3 -0.11 0.12 0.57 -0.51 4.01 4.07 2oq3A20 PRO 55 HA 0.18 -0.03 0.38 -0.51 4.44 4.47 2oq3A20 PRO 55 HB2 0.00 0.03 -0.10 -0.04 2.28 2.17 2oq3A20 PRO 55 HB3 0.17 -0.04 0.03 -0.04 2.02 2.15 2oq3A20 PRO 55 HG2 -0.01 0.05 -0.06 -0.04 2.03 1.98 2oq3A20 PRO 55 HG3 0.06 -0.00 -0.05 -0.04 2.03 2.00 2oq3A20 PRO 55 HD2 -0.05 0.20 0.02 -0.04 3.68 3.81 2oq3A20 PRO 55 HD3 -0.04 0.08 -0.20 -0.04 3.65 3.44 2oq3A20 TYR 56 H 0.32 0.10 0.17 -0.55 8.29 8.33 2oq3A20 TYR 56 HA -0.10 0.16 0.32 -0.75 4.56 4.20 2oq3A20 TYR 56 HB2 0.11 -0.04 0.15 -0.04 3.06 3.23 2oq3A20 TYR 56 HB3 -0.19 -0.01 0.01 -0.04 2.98 2.75 2oq3A20 TYR 56 HD2 -0.07 0.05 -0.01 -0.04 7.15 7.08 2oq3A20 TYR 56 HE2 -0.03 0.06 0.03 -0.04 6.85 6.87 2oq3A20 TYR 57 H 0.20 0.02 -0.33 -0.55 8.29 7.64 2oq3A20 TYR 57 HA 0.05 0.22 0.79 -0.75 4.56 4.87 2oq3A20 TYR 57 HB2 0.08 -0.15 -0.14 -0.04 3.06 2.81 2oq3A20 TYR 57 HB3 0.05 0.03 -0.05 -0.04 2.98 2.97 2oq3A20 TYR 57 HD2 0.11 -0.07 -0.06 -0.04 7.15 7.08 2oq3A20 TYR 57 HE2 0.14 -0.03 -0.09 -0.04 6.85 6.83 2oq3A20 ILE 58 H -0.01 0.40 0.10 -0.55 8.25 8.19 2oq3A20 ILE 58 HA -0.01 0.19 0.95 -0.75 4.18 4.56 2oq3A20 ILE 58 HB -0.04 0.06 -0.06 -0.04 1.89 1.81 2oq3A20 ILE 58 HG12 -0.02 -0.05 -0.53 -0.04 1.49 0.85 2oq3A20 ILE 58 HG13 -0.03 0.03 -0.13 -0.04 1.21 1.04 2oq3A20 ILE 58 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.76 2oq3A20 ILE 58 HD13 -0.07 0.02 -0.00 -0.04 0.88 0.78 2oq3A20 LEU 59 H -0.01 0.46 0.30 -0.55 8.37 8.57 2oq3A20 LEU 59 HA -0.01 0.15 0.82 -0.75 4.35 4.56 2oq3A20 LEU 59 HB2 -0.00 -0.02 -0.07 -0.04 1.64 1.51 2oq3A20 LEU 59 HB3 -0.01 0.14 -0.01 -0.04 1.64 1.73 2oq3A20 LEU 59 HG 0.02 0.14 -0.40 -0.04 1.64 1.35 2oq3A20 LEU 59 HD13 0.04 -0.02 -0.39 -0.04 0.93 0.52 2oq3A20 LEU 59 HD23 0.01 -0.02 -0.19 -0.04 0.89 0.65 2oq3A20 ALA 60 H -0.01 0.27 0.33 -0.55 8.40 8.44 2oq3A20 ALA 60 HA -0.01 0.13 0.46 -0.75 4.34 4.17 2oq3A20 ALA 60 HB3 -0.01 0.04 -0.00 -0.04 1.41 1.39 2oq3A20 PRO 61 HA -0.01 -0.08 0.60 -0.51 4.44 4.44 2oq3A20 PRO 61 HB2 -0.01 0.07 0.11 -0.04 2.28 2.40 2oq3A20 PRO 61 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.05 2oq3A20 PRO 61 HG2 -0.01 0.07 0.10 -0.04 2.03 2.15 2oq3A20 PRO 61 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 2oq3A20 PRO 61 HD2 -0.01 0.13 0.23 -0.04 3.68 3.99 2oq3A20 PRO 61 HD3 -0.01 0.16 0.17 -0.04 3.65 3.92 2oq3A20 GLY 62 H 0.00 0.06 0.19 -0.55 8.43 8.14 2oq3A20 GLY 62 HA2 0.01 0.14 0.19 -0.51 4.01 3.85 2oq3A20 GLY 62 HA3 0.00 0.16 0.48 -0.51 4.01 4.14 2oq3A20 VAL 63 H -0.02 0.53 -0.12 -0.55 8.24 8.08 2oq3A20 VAL 63 HA -0.03 0.22 1.03 -0.75 4.13 4.59 2oq3A20 VAL 63 HB -0.02 -0.12 0.08 -0.04 2.12 2.02 2oq3A20 VAL 63 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.82 2oq3A20 VAL 63 HG23 -0.01 0.05 -0.22 -0.04 0.95 0.73 2oq3A20 ALA 64 H -0.06 0.72 0.46 -0.55 8.40 8.97 2oq3A20 ALA 64 HA -0.02 0.18 1.05 -0.75 4.34 4.78 2oq3A20 ALA 64 HB3 -0.19 -0.02 0.09 -0.04 1.41 1.24 2oq3A20 MET 65 H 0.09 0.49 0.03 -0.55 8.47 8.53 2oq3A20 MET 65 HA 0.01 0.17 1.01 -0.75 4.52 4.95 2oq3A20 MET 65 HB2 0.04 -0.04 -0.21 -0.04 2.15 1.90 2oq3A20 MET 65 HB3 0.14 -0.07 0.04 -0.04 2.03 2.10 2oq3A20 MET 65 HG2 -0.04 0.18 -0.01 -0.04 2.63 2.71 2oq3A20 MET 65 HG3 -0.02 -0.04 0.04 -0.04 2.56 2.50 2oq3A20 MET 65 HE3 0.01 -0.00 -0.14 -0.04 2.10 1.93 2oq3A20 PRO 66 HA 0.08 -0.03 0.37 -0.51 4.44 4.35 2oq3A20 PRO 66 HB2 0.09 0.03 -0.06 -0.04 2.28 2.30 2oq3A20 PRO 66 HB3 0.13 -0.03 0.04 -0.04 2.02 2.11 2oq3A20 PRO 66 HG2 0.10 0.03 -0.08 -0.04 2.03 2.04 2oq3A20 PRO 66 HG3 0.05 -0.01 0.00 -0.04 2.03 2.04 2oq3A20 PRO 66 HD2 0.03 0.13 -0.26 -0.04 3.68 3.55 2oq3A20 PRO 66 HD3 -0.01 -0.00 -0.28 -0.04 3.65 3.32 2oq3A20 HIS 67 H -0.06 0.18 0.25 -0.55 8.41 8.24 2oq3A20 HIS 67 HA -0.03 0.19 0.63 -0.75 4.63 4.66 2oq3A20 HIS 67 HB2 -0.25 0.15 -0.03 -0.04 3.26 3.10 2oq3A20 HIS 67 HB3 -1.07 0.01 -0.15 -0.04 3.20 1.94 2oq3A20 HIS 67 HD2 0.13 0.06 -0.19 -0.04 6.97 6.92 2oq3A20 HIS 67 HE1 -0.43 -0.09 -0.20 -0.04 7.75 6.99 2oq3A20 ALA 68 H -0.69 0.35 0.20 -0.55 8.40 7.71 2oq3A20 ALA 68 HA -0.34 0.13 0.56 -0.75 4.34 3.93 2oq3A20 ALA 68 HB3 -0.68 0.00 0.00 -0.04 1.41 0.70 2oq3A20 ARG 69 H -0.21 0.13 0.09 -0.55 8.46 7.92 2oq3A20 ARG 69 HA -0.14 0.11 0.42 -0.75 4.34 3.98 2oq3A20 ARG 69 HB2 -0.04 -0.02 0.06 -0.04 1.90 1.86 2oq3A20 ARG 69 HB3 -0.06 0.08 0.12 -0.04 1.80 1.89 2oq3A20 ARG 69 HG2 -0.11 -0.00 0.10 -0.04 1.67 1.61 2oq3A20 ARG 69 HG3 -0.05 -0.11 -0.08 -0.04 1.67 1.39 2oq3A20 ARG 69 HD2 -0.03 -0.00 -0.03 -0.04 3.22 3.12 2oq3A20 ARG 69 HD3 -0.05 0.05 0.02 -0.04 3.22 3.20 2oq3A20 PRO 70 HA 0.10 0.15 0.39 -0.51 4.44 4.56 2oq3A20 PRO 70 HB2 0.04 -0.05 0.02 -0.04 2.28 2.26 2oq3A20 PRO 70 HB3 0.05 0.23 -0.08 -0.04 2.02 2.18 2oq3A20 PRO 70 HG2 0.07 -0.18 -0.21 -0.04 2.03 1.67 2oq3A20 PRO 70 HG3 0.12 0.13 -0.17 -0.04 2.03 2.07 2oq3A20 PRO 70 HD2 0.01 0.05 0.17 -0.04 3.68 3.86 2oq3A20 PRO 70 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 2oq3A20 GLU 71 H 0.02 0.09 -0.23 -0.55 8.60 7.93 2oq3A20 GLU 71 HA 0.02 0.13 0.31 -0.75 4.29 4.00 2oq3A20 GLU 71 HB2 0.01 0.05 0.09 -0.04 2.09 2.20 2oq3A20 GLU 71 HB3 0.01 0.00 0.08 -0.04 1.99 2.05 2oq3A20 GLU 71 HG2 -0.00 -0.12 -0.07 -0.04 2.34 2.11 2oq3A20 GLU 71 HG3 -0.01 0.06 -0.18 -0.04 2.34 2.17 2oq3A20 CYS 72 H 0.06 0.53 -0.58 -0.55 8.50 7.97 2oq3A20 CYS 72 HA 0.02 0.10 0.56 -0.75 4.58 4.51 2oq3A20 CYS 72 HB2 -0.01 0.16 -0.03 -0.04 2.97 3.04 2oq3A20 CYS 72 HB3 -0.04 -0.05 0.04 -0.04 2.97 2.88 2oq3A20 GLY 73 H 0.11 0.41 -0.14 -0.55 8.43 8.25 2oq3A20 GLY 73 HA2 0.03 0.09 0.15 -0.51 4.01 3.77 2oq3A20 GLY 73 HA3 0.09 -0.04 0.78 -0.51 4.01 4.32 2oq3A20 ALA 74 H 0.03 0.46 0.29 -0.55 8.40 8.63 2oq3A20 ALA 74 HA -0.33 0.04 0.79 -0.75 4.34 4.08 2oq3A20 ALA 74 HB3 -0.12 -0.02 0.10 -0.04 1.41 1.33 2oq3A20 LEU 75 H -0.08 0.60 0.34 -0.55 8.37 8.68 2oq3A20 LEU 75 HA -0.04 0.09 0.76 -0.75 4.35 4.41 2oq3A20 LEU 75 HB2 -0.08 0.21 -0.14 -0.04 1.64 1.58 2oq3A20 LEU 75 HB3 -0.07 -0.05 -0.01 -0.04 1.64 1.47 2oq3A20 LEU 75 HG -0.06 0.02 -0.43 -0.04 1.64 1.12 2oq3A20 LEU 75 HD13 -0.05 0.01 -0.18 -0.04 0.93 0.67 2oq3A20 LEU 75 HD23 -0.03 0.00 -0.17 -0.04 0.89 0.65 2oq3A20 LYS 76 H -0.00 0.47 0.32 -0.55 8.42 8.66 2oq3A20 LYS 76 HA 0.01 0.08 0.70 -0.75 4.32 4.35 2oq3A20 LYS 76 HB2 -0.28 -0.01 0.01 -0.04 1.87 1.55 2oq3A20 LYS 76 HB3 -0.05 0.02 0.06 -0.04 1.79 1.77 2oq3A20 LYS 76 HG2 -0.13 -0.02 0.01 -0.04 1.46 1.28 2oq3A20 LYS 76 HG3 -0.17 0.01 -0.45 -0.04 1.46 0.81 2oq3A20 LYS 76 HD2 -0.26 -0.02 -0.07 -0.04 1.69 1.31 2oq3A20 LYS 76 HD3 -0.59 0.10 -0.16 -0.04 1.68 0.99 2oq3A20 LYS 76 HE2 -0.73 0.00 -0.05 -0.04 2.99 2.17 2oq3A20 LYS 76 HE3 -0.22 -0.04 -0.01 -0.04 2.99 2.68 2oq3A20 THR 77 H 0.14 0.19 0.16 -0.55 8.28 8.23 2oq3A20 THR 77 HA 0.14 0.23 0.76 -0.75 4.39 4.77 2oq3A20 THR 77 HB 0.10 0.07 0.25 -0.04 4.32 4.69 2oq3A20 THR 77 HG23 0.19 0.04 0.02 -0.04 1.22 1.44 2oq3A20 GLY 78 H 0.05 0.56 0.36 -0.55 8.43 8.86 2oq3A20 GLY 78 HA2 -0.12 0.26 0.61 -0.51 4.01 4.25 2oq3A20 GLY 78 HA3 -0.87 -0.00 0.34 -0.51 4.01 2.96 2oq3A20 MET 79 H -0.18 0.43 0.25 -0.55 8.47 8.42 2oq3A20 MET 79 HA 0.01 0.15 0.76 -0.75 4.52 4.69 2oq3A20 MET 79 HB2 0.15 -0.09 -0.22 -0.04 2.15 1.95 2oq3A20 MET 79 HB3 0.07 0.12 0.08 -0.04 2.03 2.26 2oq3A20 MET 79 HG2 0.00 0.08 0.03 -0.04 2.63 2.70 2oq3A20 MET 79 HG3 0.08 -0.10 -0.55 -0.04 2.56 1.94 2oq3A20 MET 79 HE3 -0.39 0.00 -0.04 -0.04 2.10 1.63 2oq3A20 SER 80 H 0.06 0.64 0.33 -0.55 8.46 8.95 2oq3A20 SER 80 HA 0.22 0.19 0.84 -0.75 4.49 4.98 2oq3A20 SER 80 HB2 0.10 0.06 0.04 -0.04 3.95 4.11 2oq3A20 SER 80 HB3 0.09 -0.09 -0.02 -0.04 3.93 3.86 2oq3A20 LEU 81 H 0.06 0.70 0.45 -0.55 8.37 9.03 2oq3A20 LEU 81 HA -0.02 0.17 1.05 -0.75 4.35 4.80 2oq3A20 LEU 81 HB2 -0.21 -0.04 0.07 -0.04 1.64 1.41 2oq3A20 LEU 81 HB3 -0.11 -0.05 -0.02 -0.04 1.64 1.42 2oq3A20 LEU 81 HG -0.08 0.03 0.06 -0.04 1.64 1.60 2oq3A20 LEU 81 HD13 -0.13 0.05 -0.14 -0.04 0.93 0.67 2oq3A20 LEU 81 HD23 -0.20 -0.02 -0.07 -0.04 0.89 0.56 2oq3A20 THR 82 H 0.00 0.57 0.36 -0.55 8.28 8.66 2oq3A20 THR 82 HA -0.00 0.22 0.99 -0.75 4.39 4.84 2oq3A20 THR 82 HB 0.05 -0.03 0.07 -0.04 4.32 4.37 2oq3A20 THR 82 HG23 0.04 -0.03 -0.27 -0.04 1.22 0.91 2oq3A20 LEU 83 H -0.03 0.44 0.36 -0.55 8.37 8.60 2oq3A20 LEU 83 HA -0.00 0.33 1.03 -0.75 4.35 4.96 2oq3A20 LEU 83 HB2 -0.02 -0.04 0.01 -0.04 1.64 1.55 2oq3A20 LEU 83 HB3 -0.02 -0.10 0.10 -0.04 1.64 1.58 2oq3A20 LEU 83 HG -0.00 0.02 -0.05 -0.04 1.64 1.57 2oq3A20 LEU 83 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.81 2oq3A20 LEU 83 HD23 -0.01 0.05 -0.12 -0.04 0.89 0.77 2oq3A20 LEU 84 H 0.01 0.89 0.29 -0.55 8.37 9.01 2oq3A20 LEU 84 HA -0.02 0.15 0.76 -0.75 4.35 4.48 2oq3A20 LEU 84 HB2 0.06 0.13 0.17 -0.04 1.64 1.96 2oq3A20 LEU 84 HB3 0.05 -0.11 -0.05 -0.04 1.64 1.49 2oq3A20 LEU 84 HG 0.00 -0.10 -0.27 -0.04 1.64 1.23 2oq3A20 LEU 84 HD13 0.01 0.05 -0.44 -0.04 0.93 0.50 2oq3A20 LEU 84 HD23 0.16 0.02 -0.23 -0.04 0.89 0.80 2oq3A20 GLU 85 H 0.02 0.72 0.26 -0.55 8.60 9.05 2oq3A20 GLU 85 HA 0.02 0.11 0.30 -0.75 4.29 3.97 2oq3A20 GLU 85 HB2 0.08 0.03 0.24 -0.04 2.09 2.40 2oq3A20 GLU 85 HB3 0.04 -0.01 0.11 -0.04 1.99 2.09 2oq3A20 GLU 85 HG2 0.03 0.06 -0.02 -0.04 2.34 2.37 2oq3A20 GLU 85 HG3 0.04 0.04 -0.01 -0.04 2.34 2.38 2oq3A20 GLN 86 H 0.05 0.11 -0.19 -0.55 8.47 7.89 2oq3A20 GLN 86 HA 0.03 0.14 0.79 -0.75 4.36 4.57 2oq3A20 GLN 86 HB2 0.05 0.01 0.17 -0.04 2.15 2.34 2oq3A20 GLN 86 HB3 0.04 -0.05 0.14 -0.04 2.02 2.11 2oq3A20 GLN 86 HG2 0.02 -0.00 -0.01 -0.04 2.40 2.37 2oq3A20 GLN 86 HG3 0.04 0.03 -0.05 -0.04 2.39 2.37 2oq3A20 GLN 86 HE21 0.06 0.37 -0.11 -0.04 6.97 7.25 2oq3A20 GLN 86 HE22 0.03 -0.10 -0.08 -0.04 7.69 7.50 2oq3A20 GLY 87 H 0.05 0.10 -0.34 -0.55 8.43 7.70 2oq3A20 GLY 87 HA2 0.09 0.11 0.35 -0.51 4.01 4.05 2oq3A20 GLY 87 HA3 0.09 0.06 0.17 -0.51 4.01 3.82 2oq3A20 VAL 88 H 0.22 0.52 0.17 -0.55 8.24 8.61 2oq3A20 VAL 88 HA 0.18 0.19 0.21 -0.75 4.13 3.96 2oq3A20 VAL 88 HB 0.17 -0.05 -0.30 -0.04 2.12 1.90 2oq3A20 VAL 88 HG13 0.27 -0.00 -0.44 -0.04 0.97 0.76 2oq3A20 VAL 88 HG23 0.12 0.02 -0.08 -0.04 0.95 0.98 2oq3A20 TYR 89 H 0.31 0.18 0.06 -0.55 8.29 8.28 2oq3A20 TYR 89 HA 0.20 0.08 0.61 -0.75 4.56 4.70 2oq3A20 TYR 89 HB2 0.10 0.04 -0.06 -0.04 3.06 3.10 2oq3A20 TYR 89 HB3 0.12 -0.01 0.11 -0.04 2.98 3.15 2oq3A20 TYR 89 HD2 0.08 -0.04 -0.11 -0.04 7.15 7.04 2oq3A20 TYR 89 HE2 0.01 0.04 -0.05 -0.04 6.85 6.82 2oq3A20 PHE 90 H 0.56 0.21 0.24 -0.55 8.34 8.80 2oq3A20 PHE 90 HA -0.35 0.07 0.65 -0.75 4.62 4.24 2oq3A20 PHE 90 HB2 0.04 -0.02 0.23 -0.04 3.15 3.35 2oq3A20 PHE 90 HB3 -0.11 0.09 -0.00 -0.04 3.06 2.99 2oq3A20 PHE 90 HD2 0.12 0.05 -0.04 -0.04 7.28 7.36 2oq3A20 PHE 90 HE2 0.19 0.00 -0.10 -0.04 7.38 7.43 2oq3A20 PHE 90 HZ 0.18 -0.01 -0.27 -0.04 7.32 7.18 2oq3A20 PRO 91 HA -1.08 -0.00 0.19 -0.51 4.44 3.04 2oq3A20 PRO 91 HB2 -0.32 0.13 0.06 -0.04 2.28 2.10 2oq3A20 PRO 91 HB3 -0.49 -0.02 0.07 -0.04 2.02 1.55 2oq3A20 PRO 91 HG2 -0.66 0.18 0.11 -0.04 2.03 1.61 2oq3A20 PRO 91 HG3 -0.71 -0.00 0.06 -0.04 2.03 1.34 2oq3A20 PRO 91 HD2 -1.33 0.01 0.18 -0.04 3.68 2.49 2oq3A20 PRO 91 HD3 -1.11 0.19 0.23 -0.04 3.65 2.91 2oq3A20 GLY 92 H 0.07 0.15 0.22 -0.55 8.43 8.32 2oq3A20 GLY 92 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 2oq3A20 GLY 92 HA3 -0.04 0.17 0.78 -0.51 4.01 4.41 2oq3A20 ASN 93 H 0.19 0.34 0.15 -0.55 8.53 8.66 2oq3A20 ASN 93 HA 0.05 0.10 0.57 -0.75 4.76 4.72 2oq3A20 ASN 93 HB2 0.08 0.02 0.15 -0.04 2.88 3.09 2oq3A20 ASN 93 HB3 0.20 0.16 0.12 -0.04 2.79 3.23 2oq3A20 ASN 93 HD21 -0.00 0.09 0.05 -0.04 7.03 7.12 2oq3A20 ASN 93 HD22 -0.01 0.11 0.11 -0.04 7.74 7.91 2oq3A20 ASP 94 H 0.02 0.06 0.19 -0.55 8.40 8.12 2oq3A20 ASP 94 HA -0.02 0.13 0.50 -0.75 4.63 4.49 2oq3A20 ASP 94 HB2 -0.01 0.04 0.15 -0.04 2.71 2.84 2oq3A20 ASP 94 HB3 -0.01 -0.10 0.15 -0.04 2.70 2.69 2oq3A20 GLU 95 H 0.00 -0.04 -0.07 -0.55 8.60 7.94 2oq3A20 GLU 95 HA -0.16 0.20 0.64 -0.75 4.29 4.22 2oq3A20 GLU 95 HB2 -0.04 0.08 0.05 -0.04 2.09 2.13 2oq3A20 GLU 95 HB3 -0.04 -0.02 -0.36 -0.04 1.99 1.52 2oq3A20 GLU 95 HG2 -0.01 -0.31 -0.17 -0.04 2.34 1.82 2oq3A20 GLU 95 HG3 0.00 0.27 -0.27 -0.04 2.34 2.30 2oq3A20 PRO 96 HA 0.25 -0.03 0.25 -0.51 4.44 4.40 2oq3A20 PRO 96 HB2 0.07 0.11 -0.06 -0.04 2.28 2.36 2oq3A20 PRO 96 HB3 0.15 -0.10 -0.28 -0.04 2.02 1.75 2oq3A20 PRO 96 HG2 0.02 0.13 0.00 -0.04 2.03 2.15 2oq3A20 PRO 96 HG3 0.03 -0.03 -0.05 -0.04 2.03 1.94 2oq3A20 PRO 96 HD2 -0.02 0.13 0.14 -0.04 3.68 3.89 2oq3A20 PRO 96 HD3 -0.11 0.15 0.14 -0.04 3.65 3.78 2oq3A20 ILE 97 H 0.27 0.47 0.40 -0.55 8.25 8.84 2oq3A20 ILE 97 HA 0.02 0.02 0.62 -0.75 4.18 4.08 2oq3A20 ILE 97 HB -0.02 -0.06 0.14 -0.04 1.89 1.91 2oq3A20 ILE 97 HG12 0.05 -0.08 0.21 -0.04 1.49 1.62 2oq3A20 ILE 97 HG13 -0.70 -0.00 0.02 -0.04 1.21 0.49 2oq3A20 ILE 97 HG23 -0.17 -0.02 -0.20 -0.04 0.93 0.50 2oq3A20 ILE 97 HD13 -0.04 0.03 -0.08 -0.04 0.88 0.74 2oq3A20 LYS 98 H 0.02 0.57 0.47 -0.55 8.42 8.92 2oq3A20 LYS 98 HA 0.05 0.01 0.88 -0.75 4.32 4.51 2oq3A20 LYS 98 HB2 0.01 0.04 0.15 -0.04 1.87 2.03 2oq3A20 LYS 98 HB3 0.02 0.09 0.17 -0.04 1.79 2.03 2oq3A20 LYS 98 HG2 0.04 -0.07 -0.23 -0.04 1.46 1.16 2oq3A20 LYS 98 HG3 0.03 0.09 0.03 -0.04 1.46 1.56 2oq3A20 LYS 98 HD2 0.02 -0.04 -0.07 -0.04 1.69 1.56 2oq3A20 LYS 98 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2oq3A20 LYS 98 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 2oq3A20 LYS 98 HE3 0.03 -0.13 -0.40 -0.04 2.99 2.45 2oq3A20 LEU 99 H -0.01 0.33 0.26 -0.55 8.37 8.41 2oq3A20 LEU 99 HA -0.00 0.28 1.07 -0.75 4.35 4.95 2oq3A20 LEU 99 HB2 -0.01 0.04 -0.17 -0.04 1.64 1.46 2oq3A20 LEU 99 HB3 -0.02 0.00 0.20 -0.04 1.64 1.78 2oq3A20 LEU 99 HG -0.02 -0.02 -0.19 -0.04 1.64 1.37 2oq3A20 LEU 99 HD13 -0.03 0.04 -0.05 -0.04 0.93 0.85 2oq3A20 LEU 99 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.74 2oq3A20 LEU 100 H 0.00 0.71 0.30 -0.55 8.37 8.84 2oq3A20 LEU 100 HA -0.02 0.22 0.88 -0.75 4.35 4.67 2oq3A20 LEU 100 HB2 0.07 -0.03 0.01 -0.04 1.64 1.65 2oq3A20 LEU 100 HB3 0.04 0.02 -0.09 -0.04 1.64 1.56 2oq3A20 LEU 100 HG -0.06 0.06 -0.58 -0.04 1.64 1.02 2oq3A20 LEU 100 HD13 0.09 0.03 -0.34 -0.04 0.93 0.67 2oq3A20 LEU 100 HD23 0.06 0.01 -0.19 -0.04 0.89 0.73 2oq3A20 ILE 101 H -0.00 0.53 0.30 -0.55 8.25 8.53 2oq3A20 ILE 101 HA 0.00 0.19 1.12 -0.75 4.18 4.73 2oq3A20 ILE 101 HB -0.02 0.01 0.26 -0.04 1.89 2.11 2oq3A20 ILE 101 HG12 -0.04 -0.04 0.02 -0.04 1.49 1.40 2oq3A20 ILE 101 HG13 -0.05 0.02 0.08 -0.04 1.21 1.23 2oq3A20 ILE 101 HG23 -0.03 0.00 -0.04 -0.04 0.93 0.82 2oq3A20 ILE 101 HD13 -0.03 0.01 -0.19 -0.04 0.88 0.63 2oq3A20 GLY 102 H 0.04 0.52 0.24 -0.55 8.43 8.69 2oq3A20 GLY 102 HA2 0.06 0.26 0.68 -0.51 4.01 4.50 2oq3A20 GLY 102 HA3 0.08 0.07 0.32 -0.51 4.01 3.96 2oq3A20 LEU 103 H 0.10 0.58 0.34 -0.55 8.37 8.84 2oq3A20 LEU 103 HA 0.04 0.18 0.79 -0.75 4.35 4.61 2oq3A20 LEU 103 HB2 -0.05 0.05 -0.18 -0.04 1.64 1.41 2oq3A20 LEU 103 HB3 -0.05 -0.04 0.01 -0.04 1.64 1.52 2oq3A20 LEU 103 HG -0.06 0.01 -0.07 -0.04 1.64 1.47 2oq3A20 LEU 103 HD13 -0.22 -0.03 -0.12 -0.04 0.93 0.52 2oq3A20 LEU 103 HD23 0.08 -0.02 -0.15 -0.04 0.89 0.76 2oq3A20 SER 104 H 0.08 0.77 0.40 -0.55 8.46 9.17 2oq3A20 SER 104 HA 0.16 0.06 0.71 -0.75 4.49 4.66 2oq3A20 SER 104 HB2 -0.16 0.08 0.05 -0.04 3.95 3.87 2oq3A20 SER 104 HB3 -0.12 -0.03 -0.10 -0.04 3.93 3.64 2oq3A20 ALA 105 H 0.10 0.26 0.16 -0.55 8.40 8.37 2oq3A20 ALA 105 HA 0.13 0.06 0.80 -0.75 4.34 4.58 2oq3A20 ALA 105 HB3 0.23 0.02 -0.10 -0.04 1.41 1.51 2oq3A20 ALA 106 H 0.09 0.12 -0.06 -0.55 8.40 8.00 2oq3A20 ALA 106 HA 0.03 0.20 0.25 -0.75 4.34 4.06 2oq3A20 ALA 106 HB3 0.03 0.02 -0.08 -0.04 1.41 1.34 2oq3A20 ASP 107 H 0.09 0.07 -0.10 -0.55 8.40 7.92 2oq3A20 ASP 107 HA 0.06 0.22 0.64 -0.75 4.63 4.80 2oq3A20 ASP 107 HB2 0.05 0.22 -0.11 -0.04 2.71 2.82 2oq3A20 ASP 107 HB3 0.07 -0.09 0.03 -0.04 2.70 2.66 2oq3A20 ALA 108 H 0.08 0.26 0.15 -0.55 8.40 8.34 2oq3A20 ALA 108 HA 0.17 0.12 0.37 -0.75 4.34 4.24 2oq3A20 ALA 108 HB3 0.10 0.05 0.11 -0.04 1.41 1.63 2oq3A20 ASP 109 H 0.10 0.08 -0.22 -0.55 8.40 7.81 2oq3A20 ASP 109 HA 0.08 0.15 0.56 -0.75 4.63 4.68 2oq3A20 ASP 109 HB2 0.06 0.05 0.06 -0.04 2.71 2.84 2oq3A20 ASP 109 HB3 0.06 -0.02 0.06 -0.04 2.70 2.76 2oq3A20 SER 110 H 0.10 0.03 -0.23 -0.55 8.46 7.82 2oq3A20 SER 110 HA 0.11 0.13 0.50 -0.75 4.49 4.48 2oq3A20 SER 110 HB2 0.12 -0.06 0.17 -0.04 3.95 4.14 2oq3A20 SER 110 HB3 0.12 0.10 0.13 -0.04 3.93 4.24 2oq3A20 HIS 111 H 0.21 0.42 -0.17 -0.55 8.41 8.33 2oq3A20 HIS 111 HA -0.01 0.06 0.37 -0.75 4.63 4.29 2oq3A20 HIS 111 HB2 0.14 -0.00 0.00 -0.04 3.26 3.36 2oq3A20 HIS 111 HB3 0.10 -0.02 0.15 -0.04 3.20 3.39 2oq3A20 HIS 111 HD2 -0.72 0.02 -0.11 -0.04 6.97 6.11 2oq3A20 HIS 111 HE1 0.09 0.00 -0.05 -0.04 7.75 7.75 2oq3A20 ILE 112 H 0.01 0.43 -0.16 -0.55 8.25 7.97 2oq3A20 ILE 112 HA -0.43 0.02 0.32 -0.75 4.18 3.35 2oq3A20 ILE 112 HB 0.00 0.03 0.26 -0.04 1.89 2.13 2oq3A20 ILE 112 HG12 0.09 0.10 0.09 -0.04 1.49 1.73 2oq3A20 ILE 112 HG13 0.06 -0.06 0.01 -0.04 1.21 1.17 2oq3A20 ILE 112 HG23 -0.03 -0.00 -0.08 -0.04 0.93 0.78 2oq3A20 ILE 112 HD13 -0.03 -0.00 0.01 -0.04 0.88 0.81 2oq3A20 GLY 113 H -0.01 0.50 -0.15 -0.55 8.43 8.23 2oq3A20 GLY 113 HA2 -0.04 0.06 0.45 -0.51 4.01 3.97 2oq3A20 GLY 113 HA3 0.05 0.04 0.29 -0.51 4.01 3.88 2oq3A20 ALA 114 H -0.06 0.47 -0.19 -0.55 8.40 8.07 2oq3A20 ALA 114 HA -1.04 0.04 0.40 -0.75 4.34 2.99 2oq3A20 ALA 114 HB3 -0.05 0.01 0.09 -0.04 1.41 1.43 2oq3A20 ILE 115 H -0.25 0.78 -0.04 -0.55 8.25 8.19 2oq3A20 ILE 115 HA -0.16 0.01 0.37 -0.75 4.18 3.64 2oq3A20 ILE 115 HB -0.30 0.17 0.16 -0.04 1.89 1.87 2oq3A20 ILE 115 HG12 -0.35 0.05 -0.00 -0.04 1.49 1.15 2oq3A20 ILE 115 HG13 -0.48 -0.06 -0.09 -0.04 1.21 0.54 2oq3A20 ILE 115 HG23 -0.10 -0.01 -0.13 -0.04 0.93 0.64 2oq3A20 ILE 115 HD13 -0.06 -0.01 -0.04 -0.04 0.88 0.73 2oq3A20 GLN 116 H -0.16 0.44 -0.34 -0.55 8.47 7.86 2oq3A20 GLN 116 HA -0.08 -0.01 0.34 -0.75 4.36 3.85 2oq3A20 GLN 116 HB2 -0.08 0.12 0.15 -0.04 2.15 2.30 2oq3A20 GLN 116 HB3 -0.05 -0.04 0.09 -0.04 2.02 1.97 2oq3A20 GLN 116 HG2 -0.05 -0.05 0.02 -0.04 2.40 2.27 2oq3A20 GLN 116 HG3 -0.09 0.12 0.07 -0.04 2.39 2.45 2oq3A20 GLN 116 HE21 -0.06 0.28 -0.34 -0.04 6.97 6.80 2oq3A20 GLN 116 HE22 -0.02 -0.09 -0.11 -0.04 7.69 7.43 2oq3A20 ALA 117 H -0.24 0.37 -0.61 -0.55 8.40 7.37 2oq3A20 ALA 117 HA -0.10 0.16 0.82 -0.75 4.34 4.47 2oq3A20 ALA 117 HB3 -0.33 0.02 0.03 -0.04 1.41 1.09 2oq3A20 LEU 118 H -0.18 0.46 0.06 -0.55 8.37 8.16 2oq3A20 LEU 118 HA -0.08 0.04 0.39 -0.75 4.35 3.94 2oq3A20 LEU 118 HB2 -0.10 0.10 0.16 -0.04 1.64 1.76 2oq3A20 LEU 118 HB3 -0.06 -0.06 0.05 -0.04 1.64 1.53 2oq3A20 LEU 118 HG -0.17 0.16 0.05 -0.04 1.64 1.63 2oq3A20 LEU 118 HD13 -0.09 0.00 -0.14 -0.04 0.93 0.66 2oq3A20 LEU 118 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.74 2oq3A20 SER 119 H -0.08 0.72 -0.04 -0.55 8.46 8.51 2oq3A20 SER 119 HA -0.03 -0.02 0.34 -0.75 4.49 4.01 2oq3A20 SER 119 HB2 -0.05 0.09 -0.05 -0.04 3.95 3.90 2oq3A20 SER 119 HB3 -0.03 -0.03 0.00 -0.04 3.93 3.83 2oq3A20 GLU 120 H -0.05 0.36 -0.75 -0.55 8.60 7.61 2oq3A20 GLU 120 HA -0.02 0.04 0.38 -0.75 4.29 3.94 2oq3A20 GLU 120 HB2 -0.03 0.15 0.08 -0.04 2.09 2.24 2oq3A20 GLU 120 HB3 -0.02 -0.06 0.07 -0.04 1.99 1.94 2oq3A20 GLU 120 HG2 -0.04 0.11 0.08 -0.04 2.34 2.44 2oq3A20 GLU 120 HG3 -0.02 0.01 0.12 -0.04 2.34 2.41 2oq3A20 LEU 121 H -0.04 0.33 -0.42 -0.55 8.37 7.69 2oq3A20 LEU 121 HA -0.03 0.11 0.74 -0.75 4.35 4.42 2oq3A20 LEU 121 HB2 -0.04 0.07 0.17 -0.04 1.64 1.79 2oq3A20 LEU 121 HB3 -0.04 -0.05 -0.03 -0.04 1.64 1.47 2oq3A20 LEU 121 HG -0.04 0.08 -0.06 -0.04 1.64 1.58 2oq3A20 LEU 121 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.72 2oq3A20 LEU 121 HD23 -0.03 0.03 -0.15 -0.04 0.89 0.70 2oq3A20 LEU 122 H -0.03 0.58 0.15 -0.55 8.37 8.53 2oq3A20 LEU 122 HA -0.02 0.03 0.22 -0.75 4.35 3.83 2oq3A20 LEU 122 HB2 -0.02 0.05 -0.06 -0.04 1.64 1.58 2oq3A20 LEU 122 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.55 2oq3A20 LEU 122 HG -0.03 0.04 0.01 -0.04 1.64 1.62 2oq3A20 LEU 122 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 2oq3A20 LEU 122 HD23 -0.03 -0.02 -0.15 -0.04 0.89 0.66 2oq3A20 CYS 123 H -0.02 0.25 -0.72 -0.55 8.50 7.47 2oq3A20 CYS 123 HA -0.01 0.16 0.75 -0.75 4.58 4.72 2oq3A20 CYS 123 HB2 -0.02 0.25 0.08 -0.04 2.97 3.24 2oq3A20 CYS 123 HB3 -0.01 -0.06 0.17 -0.04 2.97 3.02 2oq3A20 GLU 124 H -0.02 0.37 -0.36 -0.55 8.60 8.05 2oq3A20 GLU 124 HA -0.01 0.11 0.86 -0.75 4.29 4.49 2oq3A20 GLU 124 HB2 -0.02 0.18 -0.23 -0.04 2.09 1.98 2oq3A20 GLU 124 HB3 -0.02 0.08 0.21 -0.04 1.99 2.21 2oq3A20 GLU 124 HG2 -0.01 0.13 0.08 -0.04 2.34 2.50 2oq3A20 GLU 124 HG3 -0.01 -0.32 0.04 -0.04 2.34 2.01 2oq3A20 GLU 125 H -0.01 0.28 0.05 -0.55 8.60 8.38 2oq3A20 GLU 125 HA -0.01 0.08 0.30 -0.75 4.29 3.90 2oq3A20 GLU 125 HB2 -0.01 0.03 0.08 -0.04 2.09 2.15 2oq3A20 GLU 125 HB3 -0.01 0.07 0.08 -0.04 1.99 2.09 2oq3A20 GLU 125 HG2 -0.01 -0.03 0.09 -0.04 2.34 2.34 2oq3A20 GLU 125 HG3 -0.01 0.02 -0.13 -0.04 2.34 2.18 2oq3A20 GLU 126 H -0.01 0.08 -0.38 -0.55 8.60 7.74 2oq3A20 GLU 126 HA -0.01 0.09 0.44 -0.75 4.29 4.06 2oq3A20 GLU 126 HB2 -0.01 0.00 0.06 -0.04 2.09 2.10 2oq3A20 GLU 126 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.97 2oq3A20 GLU 126 HG2 -0.01 -0.07 0.03 -0.04 2.34 2.25 2oq3A20 GLU 126 HG3 -0.01 0.05 0.02 -0.04 2.34 2.37 2oq3A20 ILE 127 H -0.01 0.21 -0.11 -0.55 8.25 7.78 2oq3A20 ILE 127 HA -0.02 0.03 0.47 -0.75 4.18 3.91 2oq3A20 ILE 127 HB -0.02 0.23 0.26 -0.04 1.89 2.32 2oq3A20 ILE 127 HG12 -0.02 0.13 0.08 -0.04 1.49 1.64 2oq3A20 ILE 127 HG13 -0.02 -0.04 0.04 -0.04 1.21 1.15 2oq3A20 ILE 127 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.72 2oq3A20 ILE 127 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.79 2oq3A20 LEU 128 H -0.02 0.55 -0.09 -0.55 8.37 8.26 2oq3A20 LEU 128 HA -0.02 0.01 0.21 -0.75 4.35 3.80 2oq3A20 LEU 128 HB2 -0.01 0.06 0.09 -0.04 1.64 1.73 2oq3A20 LEU 128 HB3 -0.01 0.00 -0.05 -0.04 1.64 1.54 2oq3A20 LEU 128 HG -0.02 0.08 -0.27 -0.04 1.64 1.39 2oq3A20 LEU 128 HD13 -0.01 0.02 -0.12 -0.04 0.93 0.77 2oq3A20 LEU 128 HD23 -0.02 0.02 -0.09 -0.04 0.89 0.76 2oq3A20 GLU 129 H -0.01 0.40 -0.31 -0.55 8.60 8.12 2oq3A20 GLU 129 HA -0.01 0.05 0.37 -0.75 4.29 3.94 2oq3A20 GLU 129 HB2 -0.01 0.14 0.11 -0.04 2.09 2.28 2oq3A20 GLU 129 HB3 -0.01 -0.01 -0.06 -0.04 1.99 1.87 2oq3A20 GLU 129 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.29 2oq3A20 GLU 129 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.29 2oq3A20 GLN 130 H -0.01 0.31 -0.32 -0.55 8.47 7.90 2oq3A20 GLN 130 HA -0.01 0.03 0.29 -0.75 4.36 3.91 2oq3A20 GLN 130 HB2 -0.02 0.10 0.17 -0.04 2.15 2.36 2oq3A20 GLN 130 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.95 2oq3A20 GLN 130 HG2 -0.01 -0.05 -0.00 -0.04 2.40 2.29 2oq3A20 GLN 130 HG3 -0.01 0.10 0.07 -0.04 2.39 2.51 2oq3A20 GLN 130 HE21 -0.01 0.48 -0.18 -0.04 6.97 7.21 2oq3A20 GLN 130 HE22 -0.01 -0.08 -0.13 -0.04 7.69 7.43 2oq3A20 LEU 131 H -0.02 0.54 -0.19 -0.55 8.37 8.15 2oq3A20 LEU 131 HA -0.03 0.02 0.54 -0.75 4.35 4.12 2oq3A20 LEU 131 HB2 -0.02 0.12 0.09 -0.04 1.64 1.78 2oq3A20 LEU 131 HB3 -0.03 -0.05 -0.07 -0.04 1.64 1.45 2oq3A20 LEU 131 HG -0.03 0.08 -0.04 -0.04 1.64 1.60 2oq3A20 LEU 131 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.68 2oq3A20 LEU 131 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.75 2oq3A20 LEU 132 H -0.02 0.68 0.01 -0.55 8.37 8.50 2oq3A20 LEU 132 HA -0.01 -0.01 0.26 -0.75 4.35 3.84 2oq3A20 LEU 132 HB2 -0.01 0.03 0.12 -0.04 1.64 1.74 2oq3A20 LEU 132 HB3 -0.00 -0.04 0.07 -0.04 1.64 1.63 2oq3A20 LEU 132 HG -0.01 0.02 0.04 -0.04 1.64 1.65 2oq3A20 LEU 132 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.71 2oq3A20 LEU 132 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 2oq3A20 THR 133 H -0.01 0.21 -0.90 -0.55 8.28 7.03 2oq3A20 THR 133 HA -0.00 0.15 0.72 -0.75 4.39 4.50 2oq3A20 THR 133 HB -0.00 -0.11 0.12 -0.04 4.32 4.29 2oq3A20 THR 133 HG23 -0.00 -0.01 -0.12 -0.04 1.22 1.05 2oq3A20 ALA 134 H -0.01 0.61 -0.18 -0.55 8.40 8.27 2oq3A20 ALA 134 HA -0.01 -0.06 0.47 -0.75 4.34 3.98 2oq3A20 ALA 134 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.43 2oq3A20 SER 135 H -0.00 0.22 0.37 -0.55 8.46 8.50 2oq3A20 SER 135 HA 0.01 0.13 0.45 -0.75 4.49 4.33 2oq3A20 SER 135 HB2 0.00 -0.07 0.13 -0.04 3.95 3.97 2oq3A20 SER 135 HB3 0.01 -0.04 0.12 -0.04 3.93 3.98 2oq3A20 SER 136 H -0.01 0.19 -0.09 -0.55 8.46 8.01 2oq3A20 SER 136 HA -0.00 0.18 0.58 -0.75 4.49 4.49 2oq3A20 SER 136 HB2 -0.00 -0.08 -0.01 -0.04 3.95 3.81 2oq3A20 SER 136 HB3 0.00 -0.05 0.09 -0.04 3.93 3.93 2oq3A20 GLU 137 H -0.01 0.25 0.09 -0.55 8.60 8.39 2oq3A20 GLU 137 HA -0.02 0.12 0.27 -0.75 4.29 3.90 2oq3A20 GLU 137 HB2 0.01 0.01 0.08 -0.04 2.09 2.14 2oq3A20 GLU 137 HB3 0.01 0.05 -0.05 -0.04 1.99 1.96 2oq3A20 GLU 137 HG2 -0.00 0.13 0.01 -0.04 2.34 2.43 2oq3A20 GLU 137 HG3 -0.02 -0.04 0.00 -0.04 2.34 2.24 2oq3A20 LYS 138 H -0.00 0.10 -0.25 -0.55 8.42 7.72 2oq3A20 LYS 138 HA 0.00 0.07 0.32 -0.75 4.32 3.95 2oq3A20 LYS 138 HB2 0.01 0.02 0.06 -0.04 1.87 1.91 2oq3A20 LYS 138 HB3 0.00 0.02 -0.01 -0.04 1.79 1.76 2oq3A20 LYS 138 HG2 0.00 0.03 -0.14 -0.04 1.46 1.32 2oq3A20 LYS 138 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 2oq3A20 LYS 138 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 2oq3A20 LYS 138 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2oq3A20 LYS 138 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 2oq3A20 LYS 138 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 2oq3A20 GLN 139 H -0.01 0.31 -0.34 -0.55 8.47 7.88 2oq3A20 GLN 139 HA -0.02 0.05 0.37 -0.75 4.36 4.00 2oq3A20 GLN 139 HB2 -0.01 -0.11 0.17 -0.04 2.15 2.15 2oq3A20 GLN 139 HB3 -0.02 0.07 0.10 -0.04 2.02 2.12 2oq3A20 GLN 139 HG2 -0.02 0.11 0.04 -0.04 2.40 2.49 2oq3A20 GLN 139 HG3 -0.01 -0.05 0.06 -0.04 2.39 2.34 2oq3A20 GLN 139 HE21 -0.01 0.41 -0.02 -0.04 6.97 7.30 2oq3A20 GLN 139 HE22 -0.01 0.16 -0.29 -0.04 7.69 7.51 2oq3A20 LEU 140 H -0.04 0.32 -0.20 -0.55 8.37 7.90 2oq3A20 LEU 140 HA -0.07 0.11 0.51 -0.75 4.35 4.15 2oq3A20 LEU 140 HB2 -0.08 0.07 0.12 -0.04 1.64 1.72 2oq3A20 LEU 140 HB3 -0.13 -0.01 -0.02 -0.04 1.64 1.44 2oq3A20 LEU 140 HG -0.04 -0.01 -0.01 -0.04 1.64 1.54 2oq3A20 LEU 140 HD13 -0.04 -0.03 -0.15 -0.04 0.93 0.67 2oq3A20 LEU 140 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.76 2oq3A20 ALA 141 H -0.07 0.36 -0.13 -0.55 8.40 8.02 2oq3A20 ALA 141 HA -0.20 0.04 0.30 -0.75 4.34 3.72 2oq3A20 ALA 141 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 2oq3A20 ASP 142 H -0.03 0.60 -0.13 -0.55 8.40 8.29 2oq3A20 ASP 142 HA -0.01 0.03 0.53 -0.75 4.63 4.42 2oq3A20 ASP 142 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.72 2oq3A20 ASP 142 HB3 -0.02 0.12 0.12 -0.04 2.70 2.88 2oq3A20 ILE 143 H -0.05 0.38 -0.27 -0.55 8.25 7.76 2oq3A20 ILE 143 HA -0.03 0.04 0.30 -0.75 4.18 3.73 2oq3A20 ILE 143 HB -0.06 0.19 0.15 -0.04 1.89 2.13 2oq3A20 ILE 143 HG12 -0.03 -0.05 -0.03 -0.04 1.49 1.35 2oq3A20 ILE 143 HG13 -0.03 0.02 0.02 -0.04 1.21 1.18 2oq3A20 ILE 143 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.77 2oq3A20 ILE 143 HD13 -0.03 0.01 -0.20 -0.04 0.88 0.62 2oq3A20 ILE 144 H -0.10 0.34 -0.20 -0.55 8.25 7.74 2oq3A20 ILE 144 HA -0.06 0.02 0.45 -0.75 4.18 3.83 2oq3A20 ILE 144 HB -0.12 0.17 0.13 -0.04 1.89 2.04 2oq3A20 ILE 144 HG12 -0.31 0.17 -0.03 -0.04 1.49 1.28 2oq3A20 ILE 144 HG13 -0.89 -0.05 -0.11 -0.04 1.21 0.12 2oq3A20 ILE 144 HG23 0.13 -0.03 -0.25 -0.04 0.93 0.74 2oq3A20 ILE 144 HD13 -0.30 -0.00 -0.10 -0.04 0.88 0.44 2oq3A20 SER 145 H -0.01 0.51 -0.29 -0.55 8.46 8.12 2oq3A20 SER 145 HA 0.04 -0.05 0.21 -0.75 4.49 3.94 2oq3A20 SER 145 HB2 0.01 0.14 0.15 -0.04 3.95 4.21 2oq3A20 SER 145 HB3 0.03 -0.06 0.08 -0.04 3.93 3.93 2oq3A20 ARG 146 H -0.00 0.34 -0.34 -0.55 8.46 7.90 2oq3A20 ARG 146 HA 0.01 0.03 0.51 -0.75 4.34 4.13 2oq3A20 ARG 146 HB2 -0.01 0.07 -0.11 -0.04 1.90 1.82 2oq3A20 ARG 146 HB3 -0.00 -0.06 0.07 -0.04 1.80 1.77 2oq3A20 ARG 146 HG2 -0.00 -0.04 0.01 -0.04 1.67 1.60 2oq3A20 ARG 146 HG3 -0.01 0.14 0.11 -0.04 1.67 1.86 2oq3A20 ARG 146 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 2oq3A20 ARG 146 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 2oq3A20 GLY 147 H 0.01 0.40 -0.42 -0.55 8.43 7.88 2oq3A20 GLY 147 HA2 0.01 0.06 0.11 -0.51 4.01 3.67 2oq3A20 GLY 147 HA3 0.02 -0.02 0.29 -0.51 4.01 3.79