============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 22 1.040 -4.812 -3.460 8.587 -99.200 -91.000 TRP6 22 1.020 -6.795 -3.612 7.316 -99.200 -91.000 PHE 32 1.000 4.537 -9.234 0.910 -99.200 -91.000 PHE 37 1.000 10.958 -13.005 -7.803 -99.200 -91.000 HIS 38 0.900 4.178 -8.524 -10.887 -99.200 -91.000 PHE 45 1.000 16.285 3.511 -4.343 -99.200 -91.000 HIS 46 0.900 21.762 0.905 -6.975 -99.200 -91.000 TYR 68 0.840 10.409 4.830 -4.602 -99.200 -91.000 TYR 92 0.840 -7.757 0.273 3.287 -99.200 -91.000 TYR 101 0.840 -0.771 18.175 -7.183 -99.200 -91.000 TYR 105 0.840 -11.606 26.588 4.978 -99.200 -91.000 HIS 108 0.900 -15.288 24.123 -4.882 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2do9A16 GLY 1 HA2 0.00 -0.05 0.14 -0.51 4.01 3.59 2do9A16 GLY 1 HA3 0.00 -0.03 0.20 -0.51 4.01 3.67 2do9A16 SER 2 H 0.00 0.19 0.05 -0.55 8.46 8.16 2do9A16 SER 2 HA 0.01 0.13 0.91 -0.75 4.49 4.78 2do9A16 SER 2 HB2 0.02 0.02 -0.11 -0.04 3.95 3.83 2do9A16 SER 2 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 2do9A16 SER 3 H 0.01 0.19 0.11 -0.55 8.46 8.22 2do9A16 SER 3 HA 0.00 0.21 0.83 -0.75 4.49 4.78 2do9A16 SER 3 HB2 0.00 0.02 -0.02 -0.04 3.95 3.91 2do9A16 SER 3 HB3 0.00 0.00 0.12 -0.04 3.93 4.02 2do9A16 GLY 4 H 0.00 0.27 0.10 -0.55 8.43 8.26 2do9A16 GLY 4 HA2 0.01 0.07 0.28 -0.51 4.01 3.86 2do9A16 GLY 4 HA3 0.01 0.04 0.39 -0.51 4.01 3.94 2do9A16 SER 5 H 0.01 0.09 0.04 -0.55 8.46 8.05 2do9A16 SER 5 HA 0.00 0.24 0.82 -0.75 4.49 4.80 2do9A16 SER 5 HB2 0.01 -0.00 0.13 -0.04 3.95 4.05 2do9A16 SER 5 HB3 0.01 -0.04 0.08 -0.04 3.93 3.93 2do9A16 SER 6 H 0.01 -0.04 0.08 -0.55 8.46 7.95 2do9A16 SER 6 HA 0.01 0.23 0.67 -0.75 4.49 4.64 2do9A16 SER 6 HB2 0.01 0.03 -0.22 -0.04 3.95 3.72 2do9A16 SER 6 HB3 0.01 -0.02 -0.03 -0.04 3.93 3.86 2do9A16 GLY 7 H 0.01 0.03 0.10 -0.55 8.43 8.03 2do9A16 GLY 7 HA2 0.03 0.14 0.45 -0.51 4.01 4.12 2do9A16 GLY 7 HA3 0.02 0.04 0.36 -0.51 4.01 3.92 2do9A16 MET 8 H 0.02 0.44 0.22 -0.55 8.47 8.61 2do9A16 MET 8 HA 0.02 0.05 0.53 -0.75 4.52 4.37 2do9A16 MET 8 HB2 0.01 0.00 -0.06 -0.04 2.15 2.06 2do9A16 MET 8 HB3 0.01 0.02 -0.03 -0.04 2.03 1.99 2do9A16 MET 8 HG2 0.00 0.03 -0.13 -0.04 2.63 2.49 2do9A16 MET 8 HG3 0.02 0.11 -0.17 -0.04 2.56 2.47 2do9A16 MET 8 HE3 0.00 -0.07 -0.35 -0.04 2.10 1.64 2do9A16 ALA 9 H 0.04 0.13 0.13 -0.55 8.40 8.15 2do9A16 ALA 9 HA 0.08 0.06 0.58 -0.75 4.34 4.31 2do9A16 ALA 9 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 2do9A16 LEU 10 H 0.13 0.14 0.19 -0.55 8.37 8.29 2do9A16 LEU 10 HA 0.12 0.18 0.87 -0.75 4.35 4.76 2do9A16 LEU 10 HB2 0.05 0.05 0.06 -0.04 1.64 1.76 2do9A16 LEU 10 HB3 0.37 -0.12 0.13 -0.04 1.64 1.98 2do9A16 LEU 10 HG 0.06 0.03 -0.41 -0.04 1.64 1.28 2do9A16 LEU 10 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.88 2do9A16 LEU 10 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 2do9A16 ALA 11 H 0.14 0.07 0.10 -0.55 8.40 8.16 2do9A16 ALA 11 HA -0.01 0.08 0.36 -0.75 4.34 4.02 2do9A16 ALA 11 HB3 -0.18 -0.00 0.10 -0.04 1.41 1.28 2do9A16 ARG 12 H -0.10 0.13 0.16 -0.55 8.46 8.09 2do9A16 ARG 12 HA -0.00 0.18 0.92 -0.75 4.34 4.69 2do9A16 ARG 12 HB2 -0.06 0.11 0.03 -0.04 1.90 1.94 2do9A16 ARG 12 HB3 -0.02 0.04 0.02 -0.04 1.80 1.79 2do9A16 ARG 12 HG2 -0.04 -0.02 0.07 -0.04 1.67 1.64 2do9A16 ARG 12 HG3 -0.07 -0.03 0.12 -0.04 1.67 1.65 2do9A16 ARG 12 HD2 -0.03 0.02 -0.00 -0.04 3.22 3.16 2do9A16 ARG 12 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.13 2do9A16 ALA 13 H -0.08 0.14 0.09 -0.55 8.40 8.01 2do9A16 ALA 13 HA -0.19 0.17 0.70 -0.75 4.34 4.28 2do9A16 ALA 13 HB3 -0.06 0.00 -0.01 -0.04 1.41 1.29 2do9A16 ASN 14 H -0.07 -0.01 0.12 -0.55 8.53 8.03 2do9A16 ASN 14 HA -0.05 0.27 0.91 -0.75 4.76 5.14 2do9A16 ASN 14 HB2 -0.04 -0.12 0.13 -0.04 2.88 2.81 2do9A16 ASN 14 HB3 -0.03 0.03 0.00 -0.04 2.79 2.75 2do9A16 ASN 14 HD21 -0.03 -0.02 -0.02 -0.04 7.03 6.92 2do9A16 ASN 14 HD22 -0.04 0.03 -0.05 -0.04 7.74 7.64 2do9A16 SER 15 H -0.03 0.01 0.20 -0.55 8.46 8.10 2do9A16 SER 15 HA -0.01 0.35 0.88 -0.75 4.49 4.96 2do9A16 SER 15 HB2 -0.01 0.05 0.12 -0.04 3.95 4.07 2do9A16 SER 15 HB3 0.00 -0.25 0.06 -0.04 3.93 3.70 2do9A16 PRO 16 HA 0.01 0.14 0.40 -0.51 4.44 4.48 2do9A16 PRO 16 HB2 0.02 0.10 -0.06 -0.04 2.28 2.29 2do9A16 PRO 16 HB3 0.00 0.14 0.04 -0.04 2.02 2.16 2do9A16 PRO 16 HG2 0.01 -0.03 0.09 -0.04 2.03 2.06 2do9A16 PRO 16 HG3 0.00 0.14 0.07 -0.04 2.03 2.19 2do9A16 PRO 16 HD2 -0.00 0.07 0.27 -0.04 3.68 3.97 2do9A16 PRO 16 HD3 -0.01 0.29 0.21 -0.04 3.65 4.10 2do9A16 GLN 17 H 0.02 0.14 -0.15 -0.55 8.47 7.93 2do9A16 GLN 17 HA 0.04 0.17 0.50 -0.75 4.36 4.32 2do9A16 GLN 17 HB2 0.02 -0.02 0.02 -0.04 2.15 2.14 2do9A16 GLN 17 HB3 0.03 0.07 0.04 -0.04 2.02 2.12 2do9A16 GLN 17 HG2 0.02 0.07 0.04 -0.04 2.40 2.49 2do9A16 GLN 17 HG3 0.02 -0.06 0.04 -0.04 2.39 2.35 2do9A16 GLN 17 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 2do9A16 GLN 17 HE22 0.01 0.04 0.02 -0.04 7.69 7.71 2do9A16 GLU 18 H 0.03 0.08 -0.31 -0.55 8.60 7.85 2do9A16 GLU 18 HA 0.08 0.13 0.51 -0.75 4.29 4.26 2do9A16 GLU 18 HB2 0.01 -0.06 0.11 -0.04 2.09 2.11 2do9A16 GLU 18 HB3 -0.00 0.02 0.03 -0.04 1.99 2.00 2do9A16 GLU 18 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 2do9A16 GLU 18 HG3 0.05 0.03 0.03 -0.04 2.34 2.41 2do9A16 ALA 19 H 0.06 0.31 -0.18 -0.55 8.40 8.04 2do9A16 ALA 19 HA 0.24 0.06 0.35 -0.75 4.34 4.24 2do9A16 ALA 19 HB3 0.08 0.07 0.05 -0.04 1.41 1.57 2do9A16 LEU 20 H 0.11 0.36 -0.24 -0.55 8.37 8.05 2do9A16 LEU 20 HA 0.14 0.09 0.45 -0.75 4.35 4.27 2do9A16 LEU 20 HB2 0.08 0.08 0.09 -0.04 1.64 1.85 2do9A16 LEU 20 HB3 0.08 0.07 0.14 -0.04 1.64 1.89 2do9A16 LEU 20 HG 0.08 -0.05 -0.22 -0.04 1.64 1.41 2do9A16 LEU 20 HD13 0.09 -0.00 -0.03 -0.04 0.93 0.94 2do9A16 LEU 20 HD23 0.07 0.05 -0.02 -0.04 0.89 0.94 2do9A16 LEU 21 H 0.11 0.38 -0.15 -0.55 8.37 8.17 2do9A16 LEU 21 HA 0.06 0.04 0.44 -0.75 4.35 4.14 2do9A16 LEU 21 HB2 0.07 0.05 0.15 -0.04 1.64 1.87 2do9A16 LEU 21 HB3 0.11 0.05 0.13 -0.04 1.64 1.89 2do9A16 LEU 21 HG 0.07 0.00 -0.11 -0.04 1.64 1.56 2do9A16 LEU 21 HD13 0.02 -0.00 0.13 -0.04 0.93 1.04 2do9A16 LEU 21 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 2do9A16 TRP 22 H 0.29 0.43 -0.49 -0.55 7.97 7.66 2do9A16 TRP 22 HA -0.02 0.03 0.48 -0.75 4.62 4.35 2do9A16 TRP 22 HB2 0.03 0.15 0.09 -0.04 3.23 3.46 2do9A16 TRP 22 HB3 0.03 0.10 0.03 -0.04 3.23 3.36 2do9A16 TRP 22 HD1 -0.02 -0.02 -0.01 -0.04 7.22 7.14 2do9A16 TRP 22 HE1 -0.03 0.00 -0.02 -0.04 10.20 10.12 2do9A16 TRP 22 HE3 -0.29 0.06 -0.15 -0.04 7.59 7.18 2do9A16 TRP 22 HZ2 -0.06 0.01 -0.01 -0.04 7.44 7.34 2do9A16 TRP 22 HZ3 -0.61 0.03 -0.06 -0.04 7.13 6.45 2do9A16 TRP 22 HH2 -0.14 -0.09 0.02 -0.04 7.19 6.94 2do9A16 ALA 23 H 0.19 0.36 -0.27 -0.55 8.40 8.14 2do9A16 ALA 23 HA -0.11 0.07 0.51 -0.75 4.34 4.05 2do9A16 ALA 23 HB3 0.12 0.02 0.10 -0.04 1.41 1.62 2do9A16 LEU 24 H 0.02 0.53 -0.02 -0.55 8.37 8.34 2do9A16 LEU 24 HA -0.04 0.02 0.43 -0.75 4.35 4.00 2do9A16 LEU 24 HB2 -0.05 0.10 0.13 -0.04 1.64 1.78 2do9A16 LEU 24 HB3 -0.08 -0.04 0.10 -0.04 1.64 1.58 2do9A16 LEU 24 HG 0.08 0.25 0.09 -0.04 1.64 2.02 2do9A16 LEU 24 HD13 0.10 -0.00 -0.06 -0.04 0.93 0.93 2do9A16 LEU 24 HD23 0.21 -0.02 -0.04 -0.04 0.89 1.01 2do9A16 ASN 25 H -0.15 0.31 -0.35 -0.55 8.53 7.79 2do9A16 ASN 25 HA -0.27 0.04 0.52 -0.75 4.76 4.30 2do9A16 ASN 25 HB2 -0.15 0.15 0.18 -0.04 2.88 3.02 2do9A16 ASN 25 HB3 -0.18 -0.02 -0.04 -0.04 2.79 2.51 2do9A16 ASN 25 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.96 2do9A16 ASN 25 HD22 -0.02 -0.12 -0.05 -0.04 7.74 7.51 2do9A16 ASP 26 H -0.40 0.40 -0.16 -0.55 8.40 7.69 2do9A16 ASP 26 HA -0.43 -0.02 0.40 -0.75 4.63 3.83 2do9A16 ASP 26 HB2 -1.21 0.09 0.20 -0.04 2.71 1.75 2do9A16 ASP 26 HB3 -0.52 -0.01 0.13 -0.04 2.70 2.27 2do9A16 LEU 27 H -0.23 0.17 -0.65 -0.55 8.37 7.11 2do9A16 LEU 27 HA -0.10 -0.05 0.32 -0.75 4.35 3.77 2do9A16 LEU 27 HB2 -0.16 0.27 0.03 -0.04 1.64 1.75 2do9A16 LEU 27 HB3 0.02 -0.13 0.09 -0.04 1.64 1.58 2do9A16 LEU 27 HG -0.04 0.08 0.04 -0.04 1.64 1.68 2do9A16 LEU 27 HD13 0.16 0.00 -0.06 -0.04 0.93 1.00 2do9A16 LEU 27 HD23 0.06 -0.07 -0.01 -0.04 0.89 0.83 2do9A16 GLU 28 H -0.01 -0.02 0.19 -0.55 8.60 8.20 2do9A16 GLU 28 HA -0.05 0.37 0.87 -0.75 4.29 4.72 2do9A16 GLU 28 HB2 0.00 -0.23 0.14 -0.04 2.09 1.96 2do9A16 GLU 28 HB3 -0.01 -0.05 0.23 -0.04 1.99 2.12 2do9A16 GLU 28 HG2 -0.06 0.22 -0.11 -0.04 2.34 2.36 2do9A16 GLU 28 HG3 -0.03 -0.01 0.06 -0.04 2.34 2.32 2do9A16 GLU 29 H -0.00 0.22 0.21 -0.55 8.60 8.49 2do9A16 GLU 29 HA 0.08 0.18 0.57 -0.75 4.29 4.37 2do9A16 GLU 29 HB2 0.01 0.08 0.12 -0.04 2.09 2.27 2do9A16 GLU 29 HB3 0.02 -0.01 0.12 -0.04 1.99 2.08 2do9A16 GLU 29 HG2 0.04 0.00 -0.11 -0.04 2.34 2.23 2do9A16 GLU 29 HG3 0.06 0.02 0.09 -0.04 2.34 2.46 2do9A16 ASN 30 H 0.03 0.07 0.01 -0.55 8.53 8.09 2do9A16 ASN 30 HA 0.04 0.19 0.55 -0.75 4.76 4.79 2do9A16 ASN 30 HB2 0.02 -0.04 0.13 -0.04 2.88 2.94 2do9A16 ASN 30 HB3 0.02 0.08 -0.04 -0.04 2.79 2.81 2do9A16 ASN 30 HD21 0.02 0.01 0.04 -0.04 7.03 7.06 2do9A16 ASN 30 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 2do9A16 SER 31 H 0.05 -0.02 -0.27 -0.55 8.46 7.67 2do9A16 SER 31 HA 0.05 0.21 0.59 -0.75 4.49 4.59 2do9A16 SER 31 HB2 0.05 -0.12 0.15 -0.04 3.95 3.99 2do9A16 SER 31 HB3 0.05 0.07 0.01 -0.04 3.93 4.03 2do9A16 PHE 32 H 0.19 0.45 -0.06 -0.55 8.34 8.37 2do9A16 PHE 32 HA 0.02 0.02 0.41 -0.75 4.62 4.32 2do9A16 PHE 32 HB2 -0.01 0.23 0.15 -0.04 3.15 3.48 2do9A16 PHE 32 HB3 0.01 0.02 0.03 -0.04 3.06 3.08 2do9A16 PHE 32 HD2 0.00 -0.02 -0.02 -0.04 7.28 7.20 2do9A16 PHE 32 HE2 0.00 -0.02 -0.04 -0.04 7.38 7.29 2do9A16 PHE 32 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 2do9A16 LYS 33 H 0.13 0.20 -0.59 -0.55 8.42 7.60 2do9A16 LYS 33 HA 0.05 0.06 0.38 -0.75 4.32 4.05 2do9A16 LYS 33 HB2 0.07 0.10 0.12 -0.04 1.87 2.11 2do9A16 LYS 33 HB3 0.07 -0.01 -0.03 -0.04 1.79 1.77 2do9A16 LYS 33 HG2 0.08 -0.05 0.07 -0.04 1.46 1.52 2do9A16 LYS 33 HG3 0.08 0.20 0.13 -0.04 1.46 1.82 2do9A16 LYS 33 HD2 0.05 -0.01 0.02 -0.04 1.69 1.70 2do9A16 LYS 33 HD3 0.06 -0.02 0.02 -0.04 1.68 1.70 2do9A16 LYS 33 HE2 0.05 0.00 0.01 -0.04 2.99 3.02 2do9A16 LYS 33 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 2do9A16 THR 34 H 0.06 0.25 -0.49 -0.55 8.28 7.55 2do9A16 THR 34 HA 0.11 0.14 0.77 -0.75 4.39 4.65 2do9A16 THR 34 HB 0.07 0.07 0.08 -0.04 4.32 4.50 2do9A16 THR 34 HG23 0.10 -0.01 0.01 -0.04 1.22 1.28 2do9A16 LEU 35 H 0.02 0.57 0.08 -0.55 8.37 8.49 2do9A16 LEU 35 HA 0.07 0.08 0.39 -0.75 4.35 4.13 2do9A16 LEU 35 HB2 0.03 0.07 0.03 -0.04 1.64 1.73 2do9A16 LEU 35 HB3 -0.08 0.01 0.05 -0.04 1.64 1.59 2do9A16 LEU 35 HG 0.00 -0.05 -0.03 -0.04 1.64 1.52 2do9A16 LEU 35 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.72 2do9A16 LEU 35 HD23 0.11 -0.00 -0.08 -0.04 0.89 0.88 2do9A16 LYS 36 H -0.21 0.52 -0.28 -0.55 8.42 7.89 2do9A16 LYS 36 HA -0.28 0.02 0.38 -0.75 4.32 3.69 2do9A16 LYS 36 HB2 -0.47 0.32 0.13 -0.04 1.87 1.81 2do9A16 LYS 36 HB3 -0.20 -0.00 -0.02 -0.04 1.79 1.53 2do9A16 LYS 36 HG2 -0.23 -0.08 -0.11 -0.04 1.46 1.00 2do9A16 LYS 36 HG3 -0.38 -0.04 0.02 -0.04 1.46 1.01 2do9A16 LYS 36 HD2 -0.13 0.06 -0.02 -0.04 1.69 1.57 2do9A16 LYS 36 HD3 -0.20 -0.01 -0.03 -0.04 1.68 1.40 2do9A16 LYS 36 HE2 -0.16 -0.08 -0.21 -0.04 2.99 2.49 2do9A16 LYS 36 HE3 -0.05 0.21 0.05 -0.04 2.99 3.16 2do9A16 PHE 37 H 0.13 0.28 -0.29 -0.55 8.34 7.91 2do9A16 PHE 37 HA -0.06 -0.01 0.37 -0.75 4.62 4.17 2do9A16 PHE 37 HB2 -0.06 0.14 0.13 -0.04 3.15 3.33 2do9A16 PHE 37 HB3 -0.12 0.02 -0.05 -0.04 3.06 2.87 2do9A16 PHE 37 HD2 -0.06 0.09 0.07 -0.04 7.28 7.35 2do9A16 PHE 37 HE2 -0.03 -0.01 0.02 -0.04 7.38 7.32 2do9A16 PHE 37 HZ -0.03 -0.02 0.01 -0.04 7.32 7.24 2do9A16 HIS 38 H 0.18 0.29 -0.56 -0.55 8.41 7.78 2do9A16 HIS 38 HA 0.06 0.07 0.45 -0.75 4.63 4.45 2do9A16 HIS 38 HB2 0.02 0.11 0.15 -0.04 3.26 3.50 2do9A16 HIS 38 HB3 0.02 -0.07 0.00 -0.04 3.20 3.11 2do9A16 HIS 38 HD2 0.02 -0.02 0.03 -0.04 6.97 6.95 2do9A16 HIS 38 HE1 0.00 0.01 -0.07 -0.04 7.75 7.65 2do9A16 LEU 39 H 0.05 0.44 -0.29 -0.55 8.37 8.02 2do9A16 LEU 39 HA 0.05 0.03 0.41 -0.75 4.35 4.09 2do9A16 LEU 39 HB2 -0.03 0.22 0.24 -0.04 1.64 2.03 2do9A16 LEU 39 HB3 0.02 -0.08 0.02 -0.04 1.64 1.56 2do9A16 LEU 39 HG -0.03 0.30 0.10 -0.04 1.64 1.98 2do9A16 LEU 39 HD13 -0.09 -0.02 -0.01 -0.04 0.93 0.77 2do9A16 LEU 39 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.81 2do9A16 ARG 40 H -0.01 0.38 -0.07 -0.55 8.46 8.21 2do9A16 ARG 40 HA 0.05 -0.05 0.39 -0.75 4.34 3.98 2do9A16 ARG 40 HB2 -0.05 -0.02 0.14 -0.04 1.90 1.92 2do9A16 ARG 40 HB3 -0.02 0.14 0.03 -0.04 1.80 1.92 2do9A16 ARG 40 HG2 0.01 0.04 -0.03 -0.04 1.67 1.66 2do9A16 ARG 40 HG3 0.02 -0.05 0.10 -0.04 1.67 1.70 2do9A16 ARG 40 HD2 -0.04 0.15 0.04 -0.04 3.22 3.33 2do9A16 ARG 40 HD3 -0.08 -0.01 0.05 -0.04 3.22 3.14 2do9A16 ASP 41 H 0.04 0.18 -0.82 -0.55 8.40 7.26 2do9A16 ASP 41 HA 0.04 0.06 0.54 -0.75 4.63 4.51 2do9A16 ASP 41 HB2 -0.00 0.06 0.13 -0.04 2.71 2.86 2do9A16 ASP 41 HB3 0.06 0.05 -0.01 -0.04 2.70 2.76 2do9A16 VAL 42 H 0.07 0.35 -0.10 -0.55 8.24 8.00 2do9A16 VAL 42 HA 0.04 0.16 0.80 -0.75 4.13 4.38 2do9A16 VAL 42 HB 0.01 -0.04 0.00 -0.04 2.12 2.05 2do9A16 VAL 42 HG13 0.07 0.02 -0.12 -0.04 0.97 0.90 2do9A16 VAL 42 HG23 0.05 0.05 0.13 -0.04 0.95 1.13 2do9A16 THR 43 H 0.07 0.85 0.22 -0.55 8.28 8.88 2do9A16 THR 43 HA 0.10 0.04 0.37 -0.75 4.39 4.15 2do9A16 THR 43 HB 0.27 -0.08 -0.06 -0.04 4.32 4.40 2do9A16 THR 43 HG23 0.15 -0.03 -0.04 -0.04 1.22 1.26 2do9A16 GLN 44 H 0.12 0.23 -0.22 -0.55 8.47 8.06 2do9A16 GLN 44 HA 0.11 0.07 0.25 -0.75 4.36 4.04 2do9A16 GLN 44 HB2 0.10 0.12 -0.54 -0.04 2.15 1.79 2do9A16 GLN 44 HB3 0.14 0.02 0.18 -0.04 2.02 2.32 2do9A16 GLN 44 HG2 0.08 -0.07 0.06 -0.04 2.40 2.43 2do9A16 GLN 44 HG3 0.07 -0.02 0.04 -0.04 2.39 2.44 2do9A16 GLN 44 HE21 0.06 0.02 -0.24 -0.04 6.97 6.77 2do9A16 GLN 44 HE22 0.04 -0.02 0.01 -0.04 7.69 7.68 2do9A16 PHE 45 H 0.27 -0.04 -0.29 -0.55 8.34 7.72 2do9A16 PHE 45 HA 0.09 0.27 0.77 -0.75 4.62 5.00 2do9A16 PHE 45 HB2 0.11 0.10 -0.16 -0.04 3.15 3.16 2do9A16 PHE 45 HB3 0.04 -0.07 -0.17 -0.04 3.06 2.82 2do9A16 PHE 45 HD2 -0.01 0.06 -0.10 -0.04 7.28 7.19 2do9A16 PHE 45 HE2 -0.09 0.02 0.00 -0.04 7.38 7.28 2do9A16 PHE 45 HZ -0.12 0.03 0.03 -0.04 7.32 7.22 2do9A16 HIS 46 H -1.02 0.21 0.05 -0.55 8.41 7.10 2do9A16 HIS 46 HA -0.14 0.10 0.46 -0.75 4.63 4.29 2do9A16 HIS 46 HB2 -0.60 0.03 0.18 -0.04 3.26 2.83 2do9A16 HIS 46 HB3 -0.19 0.00 0.21 -0.04 3.20 3.19 2do9A16 HIS 46 HD2 -0.20 0.03 -0.15 -0.04 6.97 6.60 2do9A16 HIS 46 HE1 -0.09 0.00 -0.00 -0.04 7.75 7.62 2do9A16 LEU 47 H 0.06 0.73 -0.10 -0.55 8.37 8.51 2do9A16 LEU 47 HA 0.05 0.25 0.81 -0.75 4.35 4.71 2do9A16 LEU 47 HB2 0.07 0.05 0.06 -0.04 1.64 1.78 2do9A16 LEU 47 HB3 0.04 -0.09 0.05 -0.04 1.64 1.60 2do9A16 LEU 47 HG 0.28 -0.05 -0.52 -0.04 1.64 1.32 2do9A16 LEU 47 HD13 0.15 0.01 -0.13 -0.04 0.93 0.92 2do9A16 LEU 47 HD23 0.10 0.02 -0.16 -0.04 0.89 0.81 2do9A16 ALA 48 H -0.05 0.27 -0.33 -0.55 8.40 7.74 2do9A16 ALA 48 HA -0.05 0.10 0.95 -0.75 4.34 4.59 2do9A16 ALA 48 HB3 -0.08 0.04 0.05 -0.04 1.41 1.38 2do9A16 ARG 49 H -0.05 0.17 0.15 -0.55 8.46 8.18 2do9A16 ARG 49 HA -0.03 0.06 0.33 -0.75 4.34 3.94 2do9A16 ARG 49 HB2 -0.04 0.24 -0.13 -0.04 1.90 1.93 2do9A16 ARG 49 HB3 -0.03 0.04 0.20 -0.04 1.80 1.98 2do9A16 ARG 49 HG2 -0.06 -0.10 -0.11 -0.04 1.67 1.36 2do9A16 ARG 49 HG3 -0.05 0.05 -0.07 -0.04 1.67 1.56 2do9A16 ARG 49 HD2 -0.03 0.04 0.01 -0.04 3.22 3.19 2do9A16 ARG 49 HD3 -0.03 -0.00 0.05 -0.04 3.22 3.20 2do9A16 GLY 50 H -0.04 -0.04 -0.14 -0.55 8.43 7.67 2do9A16 GLY 50 HA2 -0.03 -0.06 0.23 -0.51 4.01 3.65 2do9A16 GLY 50 HA3 -0.02 0.23 0.56 -0.51 4.01 4.27 2do9A16 GLU 51 H -0.03 -0.10 -0.29 -0.55 8.60 7.64 2do9A16 GLU 51 HA -0.00 0.27 0.79 -0.75 4.29 4.60 2do9A16 GLU 51 HB2 -0.01 0.35 -0.23 -0.04 2.09 2.17 2do9A16 GLU 51 HB3 0.01 -0.10 -0.21 -0.04 1.99 1.65 2do9A16 GLU 51 HG2 0.05 0.06 0.01 -0.04 2.34 2.42 2do9A16 GLU 51 HG3 0.03 -0.05 -0.01 -0.04 2.34 2.27 2do9A16 LEU 52 H -0.04 0.14 0.05 -0.55 8.37 7.97 2do9A16 LEU 52 HA -0.03 0.13 0.46 -0.75 4.35 4.16 2do9A16 LEU 52 HB2 -0.06 0.21 0.22 -0.04 1.64 1.97 2do9A16 LEU 52 HB3 -0.14 -0.10 0.14 -0.04 1.64 1.49 2do9A16 LEU 52 HG -0.12 0.04 -0.04 -0.04 1.64 1.47 2do9A16 LEU 52 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.88 2do9A16 LEU 52 HD23 -0.29 -0.02 -0.12 -0.04 0.89 0.42 2do9A16 GLU 53 H -0.09 -0.05 -0.13 -0.55 8.60 7.79 2do9A16 GLU 53 HA -0.09 0.16 0.35 -0.75 4.29 3.95 2do9A16 GLU 53 HB2 -0.06 -0.15 0.01 -0.04 2.09 1.85 2do9A16 GLU 53 HB3 -0.04 0.09 -0.12 -0.04 1.99 1.88 2do9A16 GLU 53 HG2 -0.08 0.07 -0.00 -0.04 2.34 2.28 2do9A16 GLU 53 HG3 -0.21 -0.03 -0.02 -0.04 2.34 2.05 2do9A16 SER 54 H -0.02 -0.06 -0.64 -0.55 8.46 7.18 2do9A16 SER 54 HA 0.00 0.05 0.29 -0.75 4.49 4.08 2do9A16 SER 54 HB2 -0.01 0.15 -0.05 -0.04 3.95 4.01 2do9A16 SER 54 HB3 0.00 0.05 -0.09 -0.04 3.93 3.85 2do9A16 LEU 55 H -0.00 0.18 -0.63 -0.55 8.37 7.36 2do9A16 LEU 55 HA 0.03 -0.12 0.34 -0.75 4.35 3.85 2do9A16 LEU 55 HB2 0.01 0.26 0.19 -0.04 1.64 2.05 2do9A16 LEU 55 HB3 0.05 -0.07 -0.04 -0.04 1.64 1.54 2do9A16 LEU 55 HG 0.02 0.07 0.00 -0.04 1.64 1.70 2do9A16 LEU 55 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 2do9A16 LEU 55 HD23 0.04 -0.04 -0.14 -0.04 0.89 0.71 2do9A16 SER 56 H 0.04 0.03 0.23 -0.55 8.46 8.21 2do9A16 SER 56 HA 0.08 0.26 0.52 -0.75 4.49 4.60 2do9A16 SER 56 HB2 0.03 -0.01 0.22 -0.04 3.95 4.14 2do9A16 SER 56 HB3 0.03 -0.24 0.14 -0.04 3.93 3.82 2do9A16 GLN 57 H 0.05 0.22 0.16 -0.55 8.47 8.35 2do9A16 GLN 57 HA 0.11 0.14 0.35 -0.75 4.36 4.21 2do9A16 GLN 57 HB2 -0.19 0.03 0.13 -0.04 2.15 2.07 2do9A16 GLN 57 HB3 -0.16 -0.01 -0.03 -0.04 2.02 1.78 2do9A16 GLN 57 HG2 -0.41 -0.07 -0.41 -0.04 2.40 1.47 2do9A16 GLN 57 HG3 -1.06 -0.06 0.01 -0.04 2.39 1.25 2do9A16 GLN 57 HE21 -0.26 -0.11 0.00 -0.04 6.97 6.56 2do9A16 GLN 57 HE22 -0.29 0.01 -0.02 -0.04 7.69 7.35 2do9A16 VAL 58 H 0.01 0.01 -0.28 -0.55 8.24 7.43 2do9A16 VAL 58 HA 0.01 0.21 0.67 -0.75 4.13 4.27 2do9A16 VAL 58 HB 0.01 -0.05 0.07 -0.04 2.12 2.11 2do9A16 VAL 58 HG13 0.02 0.02 -0.08 -0.04 0.97 0.88 2do9A16 VAL 58 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.87 2do9A16 ASP 59 H 0.03 0.04 -0.05 -0.55 8.40 7.88 2do9A16 ASP 59 HA 0.03 0.09 0.37 -0.75 4.63 4.37 2do9A16 ASP 59 HB2 0.03 -0.11 0.18 -0.04 2.71 2.77 2do9A16 ASP 59 HB3 0.03 0.07 -0.01 -0.04 2.70 2.75 2do9A16 LEU 60 H 0.07 0.53 -0.45 -0.55 8.37 7.97 2do9A16 LEU 60 HA 0.06 0.03 0.35 -0.75 4.35 4.04 2do9A16 LEU 60 HB2 0.13 0.23 -0.09 -0.04 1.64 1.88 2do9A16 LEU 60 HB3 0.15 0.04 -0.04 -0.04 1.64 1.76 2do9A16 LEU 60 HG 0.11 -0.06 -0.21 -0.04 1.64 1.44 2do9A16 LEU 60 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 2do9A16 LEU 60 HD23 0.17 0.02 -0.08 -0.04 0.89 0.96 2do9A16 ALA 61 H 0.07 0.32 -0.32 -0.55 8.40 7.92 2do9A16 ALA 61 HA 0.07 0.04 0.33 -0.75 4.34 4.02 2do9A16 ALA 61 HB3 0.06 0.04 0.03 -0.04 1.41 1.49 2do9A16 SER 62 H 0.04 0.28 -0.53 -0.55 8.46 7.70 2do9A16 SER 62 HA 0.03 0.08 0.62 -0.75 4.49 4.46 2do9A16 SER 62 HB2 0.02 -0.02 0.03 -0.04 3.95 3.93 2do9A16 SER 62 HB3 0.03 -0.01 0.03 -0.04 3.93 3.93 2do9A16 LYS 63 H 0.03 0.51 -0.05 -0.55 8.42 8.36 2do9A16 LYS 63 HA -0.00 0.07 0.52 -0.75 4.32 4.15 2do9A16 LYS 63 HB2 0.03 0.08 0.18 -0.04 1.87 2.12 2do9A16 LYS 63 HB3 0.01 -0.03 -0.05 -0.04 1.79 1.68 2do9A16 LYS 63 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 2do9A16 LYS 63 HG3 0.03 0.00 -0.06 -0.04 1.46 1.38 2do9A16 LYS 63 HD2 0.03 0.00 -0.06 -0.04 1.69 1.62 2do9A16 LYS 63 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 2do9A16 LYS 63 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 2do9A16 LYS 63 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.89 2do9A16 LEU 64 H 0.04 0.69 -0.06 -0.55 8.37 8.49 2do9A16 LEU 64 HA 0.04 0.05 0.38 -0.75 4.35 4.07 2do9A16 LEU 64 HB2 0.07 0.09 0.06 -0.04 1.64 1.81 2do9A16 LEU 64 HB3 0.10 -0.07 0.06 -0.04 1.64 1.69 2do9A16 LEU 64 HG 0.07 0.19 0.05 -0.04 1.64 1.91 2do9A16 LEU 64 HD13 0.08 -0.00 -0.10 -0.04 0.93 0.87 2do9A16 LEU 64 HD23 0.12 -0.01 -0.01 -0.04 0.89 0.94 2do9A16 ILE 65 H 0.02 0.24 -0.61 -0.55 8.25 7.36 2do9A16 ILE 65 HA 0.04 0.07 0.23 -0.75 4.18 3.76 2do9A16 ILE 65 HB 0.01 0.18 -0.01 -0.04 1.89 2.03 2do9A16 ILE 65 HG12 0.04 -0.10 -0.03 -0.04 1.49 1.36 2do9A16 ILE 65 HG13 0.04 0.15 0.06 -0.04 1.21 1.42 2do9A16 ILE 65 HG23 0.02 -0.08 -0.12 -0.04 0.93 0.71 2do9A16 ILE 65 HD13 0.03 -0.03 0.08 -0.04 0.88 0.92 2do9A16 SER 66 H -0.02 0.24 -0.35 -0.55 8.46 7.78 2do9A16 SER 66 HA -0.04 0.09 0.50 -0.75 4.49 4.29 2do9A16 SER 66 HB2 -0.03 0.06 0.18 -0.04 3.95 4.11 2do9A16 SER 66 HB3 -0.04 -0.00 -0.04 -0.04 3.93 3.81 2do9A16 MET 67 H -0.16 0.43 -0.15 -0.55 8.47 8.05 2do9A16 MET 67 HA -0.47 0.08 0.49 -0.75 4.52 3.87 2do9A16 MET 67 HB2 -0.45 -0.01 0.08 -0.04 2.15 1.73 2do9A16 MET 67 HB3 -1.35 -0.02 -0.04 -0.04 2.03 0.57 2do9A16 MET 67 HG2 -0.38 -0.01 -0.03 -0.04 2.63 2.17 2do9A16 MET 67 HG3 -0.18 0.12 -0.03 -0.04 2.56 2.43 2do9A16 MET 67 HE3 -0.01 -0.01 -0.22 -0.04 2.10 1.82 2do9A16 TYR 68 H -0.12 0.23 -0.28 -0.55 8.29 7.57 2do9A16 TYR 68 HA -0.10 0.22 0.88 -0.75 4.56 4.81 2do9A16 TYR 68 HB2 -0.06 -0.06 0.12 -0.04 3.06 3.02 2do9A16 TYR 68 HB3 -0.05 -0.06 -0.02 -0.04 2.98 2.82 2do9A16 TYR 68 HD2 -0.09 0.01 -0.01 -0.04 7.15 7.02 2do9A16 TYR 68 HE2 -0.07 -0.02 -0.05 -0.04 6.85 6.67 2do9A16 GLY 69 H 0.13 0.34 0.28 -0.55 8.43 8.63 2do9A16 GLY 69 HA2 0.02 0.37 0.48 -0.51 4.01 4.37 2do9A16 GLY 69 HA3 0.04 0.02 0.52 -0.51 4.01 4.09 2do9A16 ALA 70 H 0.02 0.27 0.22 -0.55 8.40 8.37 2do9A16 ALA 70 HA 0.03 0.13 0.50 -0.75 4.34 4.24 2do9A16 ALA 70 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 2do9A16 GLN 71 H 0.02 0.06 -0.07 -0.55 8.47 7.94 2do9A16 GLN 71 HA 0.02 0.24 0.69 -0.75 4.36 4.55 2do9A16 GLN 71 HB2 0.02 -0.04 0.08 -0.04 2.15 2.17 2do9A16 GLN 71 HB3 0.02 0.07 -0.03 -0.04 2.02 2.03 2do9A16 GLN 71 HG2 0.01 0.08 -0.01 -0.04 2.40 2.44 2do9A16 GLN 71 HG3 0.01 0.03 0.00 -0.04 2.39 2.39 2do9A16 GLN 71 HE21 0.01 0.04 -0.02 -0.04 6.97 6.96 2do9A16 GLN 71 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 2do9A16 GLU 72 H 0.03 -0.02 -0.24 -0.55 8.60 7.82 2do9A16 GLU 72 HA -0.02 0.18 0.53 -0.75 4.29 4.22 2do9A16 GLU 72 HB2 0.04 -0.00 -0.04 -0.04 2.09 2.04 2do9A16 GLU 72 HB3 0.05 0.02 -0.09 -0.04 1.99 1.93 2do9A16 GLU 72 HG2 -0.17 0.02 -0.03 -0.04 2.34 2.11 2do9A16 GLU 72 HG3 -0.04 0.01 -0.00 -0.04 2.34 2.27 2do9A16 ALA 73 H 0.05 0.46 -0.17 -0.55 8.40 8.18 2do9A16 ALA 73 HA 0.06 0.06 0.36 -0.75 4.34 4.05 2do9A16 ALA 73 HB3 0.07 0.03 -0.13 -0.04 1.41 1.33 2do9A16 VAL 74 H 0.03 0.18 -0.62 -0.55 8.24 7.28 2do9A16 VAL 74 HA 0.05 0.03 0.47 -0.75 4.13 3.92 2do9A16 VAL 74 HB 0.02 0.17 0.03 -0.04 2.12 2.30 2do9A16 VAL 74 HG13 0.04 0.01 0.02 -0.04 0.97 0.99 2do9A16 VAL 74 HG23 0.04 -0.03 0.07 -0.04 0.95 0.99 2do9A16 ARG 75 H -0.00 0.23 -0.37 -0.55 8.46 7.75 2do9A16 ARG 75 HA -0.00 0.08 0.46 -0.75 4.34 4.12 2do9A16 ARG 75 HB2 -0.02 0.08 0.19 -0.04 1.90 2.11 2do9A16 ARG 75 HB3 -0.05 0.02 -0.04 -0.04 1.80 1.70 2do9A16 ARG 75 HG2 -0.02 -0.05 0.06 -0.04 1.67 1.62 2do9A16 ARG 75 HG3 -0.01 0.05 0.02 -0.04 1.67 1.69 2do9A16 ARG 75 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 2do9A16 ARG 75 HD3 -0.03 0.00 -0.01 -0.04 3.22 3.14 2do9A16 VAL 76 H -0.04 0.37 -0.29 -0.55 8.24 7.74 2do9A16 VAL 76 HA -0.06 0.09 0.39 -0.75 4.13 3.80 2do9A16 VAL 76 HB -0.01 0.08 0.08 -0.04 2.12 2.23 2do9A16 VAL 76 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 2do9A16 VAL 76 HG23 -0.22 0.03 -0.01 -0.04 0.95 0.71 2do9A16 VAL 77 H 0.02 0.36 -0.23 -0.55 8.24 7.84 2do9A16 VAL 77 HA 0.04 0.04 0.35 -0.75 4.13 3.80 2do9A16 VAL 77 HB 0.06 0.13 0.03 -0.04 2.12 2.30 2do9A16 VAL 77 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.90 2do9A16 VAL 77 HG23 0.07 0.07 0.07 -0.04 0.95 1.12 2do9A16 SER 78 H 0.02 0.36 -0.42 -0.55 8.46 7.87 2do9A16 SER 78 HA 0.02 -0.04 0.37 -0.75 4.49 4.09 2do9A16 SER 78 HB2 0.01 0.16 0.12 -0.04 3.95 4.21 2do9A16 SER 78 HB3 0.00 0.04 -0.06 -0.04 3.93 3.87 2do9A16 ARG 79 H -0.00 0.37 -0.45 -0.55 8.46 7.83 2do9A16 ARG 79 HA -0.01 0.03 0.43 -0.75 4.34 4.03 2do9A16 ARG 79 HB2 -0.01 0.23 0.17 -0.04 1.90 2.25 2do9A16 ARG 79 HB3 -0.00 -0.03 0.03 -0.04 1.80 1.76 2do9A16 ARG 79 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.57 2do9A16 ARG 79 HG3 -0.02 0.29 0.11 -0.04 1.67 2.00 2do9A16 ARG 79 HD2 -0.04 0.00 0.00 -0.04 3.22 3.15 2do9A16 ARG 79 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2do9A16 SER 80 H -0.00 0.37 -0.21 -0.55 8.46 8.07 2do9A16 SER 80 HA -0.08 0.10 0.50 -0.75 4.49 4.27 2do9A16 SER 80 HB2 0.03 0.03 -0.02 -0.04 3.95 3.95 2do9A16 SER 80 HB3 0.00 0.08 0.07 -0.04 3.93 4.04 2do9A16 LEU 81 H -0.02 0.45 -0.21 -0.55 8.37 8.04 2do9A16 LEU 81 HA -0.04 0.04 0.37 -0.75 4.35 3.96 2do9A16 LEU 81 HB2 -0.00 0.16 0.15 -0.04 1.64 1.90 2do9A16 LEU 81 HB3 -0.00 -0.02 -0.02 -0.04 1.64 1.56 2do9A16 LEU 81 HG 0.02 0.23 -0.01 -0.04 1.64 1.84 2do9A16 LEU 81 HD13 0.04 -0.04 -0.15 -0.04 0.93 0.74 2do9A16 LEU 81 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 2do9A16 LEU 82 H -0.03 0.46 -0.32 -0.55 8.37 7.93 2do9A16 LEU 82 HA -0.02 -0.08 0.41 -0.75 4.35 3.90 2do9A16 LEU 82 HB2 -0.02 0.20 0.07 -0.04 1.64 1.84 2do9A16 LEU 82 HB3 -0.02 -0.02 0.03 -0.04 1.64 1.59 2do9A16 LEU 82 HG -0.01 0.34 0.11 -0.04 1.64 2.04 2do9A16 LEU 82 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 2do9A16 LEU 82 HD23 -0.01 -0.05 -0.04 -0.04 0.89 0.75 2do9A16 ALA 83 H -0.11 0.27 -0.39 -0.55 8.40 7.61 2do9A16 ALA 83 HA -0.06 0.04 0.38 -0.75 4.34 3.95 2do9A16 ALA 83 HB3 -0.39 0.02 0.09 -0.04 1.41 1.09 2do9A16 MET 84 H -0.14 0.26 -0.49 -0.55 8.47 7.55 2do9A16 MET 84 HA -0.05 0.17 0.78 -0.75 4.52 4.67 2do9A16 MET 84 HB2 -0.09 0.04 0.02 -0.04 2.15 2.08 2do9A16 MET 84 HB3 -0.03 -0.05 0.04 -0.04 2.03 1.95 2do9A16 MET 84 HG2 -0.03 0.07 -0.07 -0.04 2.63 2.55 2do9A16 MET 84 HG3 -0.15 0.01 -0.13 -0.04 2.56 2.26 2do9A16 MET 84 HE3 0.01 -0.02 -0.00 -0.04 2.10 2.04 2do9A16 ASN 85 H -0.05 0.22 -0.37 -0.55 8.53 7.78 2do9A16 ASN 85 HA -0.02 -0.04 0.36 -0.75 4.76 4.32 2do9A16 ASN 85 HB2 -0.01 0.23 0.13 -0.04 2.88 3.19 2do9A16 ASN 85 HB3 -0.01 -0.11 0.17 -0.04 2.79 2.80 2do9A16 ASN 85 HD21 -0.01 -0.00 -0.09 -0.04 7.03 6.89 2do9A16 ASN 85 HD22 -0.00 -0.00 -0.06 -0.04 7.74 7.63 2do9A16 LEU 86 H -0.02 0.38 -0.10 -0.55 8.37 8.08 2do9A16 LEU 86 HA -0.00 0.21 0.88 -0.75 4.35 4.69 2do9A16 LEU 86 HB2 -0.01 0.05 0.11 -0.04 1.64 1.74 2do9A16 LEU 86 HB3 0.00 -0.13 0.14 -0.04 1.64 1.62 2do9A16 LEU 86 HG -0.01 0.29 -0.52 -0.04 1.64 1.35 2do9A16 LEU 86 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 2do9A16 LEU 86 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.87 2do9A16 MET 87 H 0.00 0.32 -0.07 -0.55 8.47 8.18 2do9A16 MET 87 HA 0.02 0.06 0.46 -0.75 4.52 4.30 2do9A16 MET 87 HB2 0.01 0.05 -0.01 -0.04 2.15 2.17 2do9A16 MET 87 HB3 0.02 0.02 0.05 -0.04 2.03 2.07 2do9A16 MET 87 HG2 0.00 -0.04 -0.05 -0.04 2.63 2.50 2do9A16 MET 87 HG3 0.00 0.07 -0.02 -0.04 2.56 2.57 2do9A16 MET 87 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 2do9A16 GLU 88 H 0.01 0.10 -0.44 -0.55 8.60 7.73 2do9A16 GLU 88 HA 0.03 0.09 0.35 -0.75 4.29 4.01 2do9A16 GLU 88 HB2 0.01 0.01 0.12 -0.04 2.09 2.18 2do9A16 GLU 88 HB3 0.00 -0.00 -0.02 -0.04 1.99 1.93 2do9A16 GLU 88 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.31 2do9A16 GLU 88 HG3 0.02 -0.01 0.26 -0.04 2.34 2.56 2do9A16 LEU 89 H 0.03 0.22 -0.40 -0.55 8.37 7.67 2do9A16 LEU 89 HA 0.09 0.23 0.81 -0.75 4.35 4.73 2do9A16 LEU 89 HB2 0.03 0.06 0.07 -0.04 1.64 1.76 2do9A16 LEU 89 HB3 0.07 0.00 -0.06 -0.04 1.64 1.60 2do9A16 LEU 89 HG -0.02 -0.02 -0.14 -0.04 1.64 1.43 2do9A16 LEU 89 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.86 2do9A16 LEU 89 HD23 -0.03 0.02 0.01 -0.04 0.89 0.85 2do9A16 VAL 90 H 0.04 0.14 -0.02 -0.55 8.24 7.85 2do9A16 VAL 90 HA 0.05 0.07 0.41 -0.75 4.13 3.91 2do9A16 VAL 90 HB 0.03 0.02 0.13 -0.04 2.12 2.25 2do9A16 VAL 90 HG13 0.02 0.02 -0.01 -0.04 0.97 0.96 2do9A16 VAL 90 HG23 0.02 0.07 0.03 -0.04 0.95 1.02 2do9A16 ASP 91 H 0.06 0.54 -0.23 -0.55 8.40 8.22 2do9A16 ASP 91 HA 0.04 0.06 0.41 -0.75 4.63 4.38 2do9A16 ASP 91 HB2 0.05 0.06 0.06 -0.04 2.71 2.83 2do9A16 ASP 91 HB3 0.08 0.09 -0.08 -0.04 2.70 2.76 2do9A16 TYR 92 H 0.19 0.19 -0.51 -0.55 8.29 7.61 2do9A16 TYR 92 HA 0.04 0.10 0.57 -0.75 4.56 4.52 2do9A16 TYR 92 HB2 0.09 0.06 0.11 -0.04 3.06 3.28 2do9A16 TYR 92 HB3 0.09 0.11 0.13 -0.04 2.98 3.27 2do9A16 TYR 92 HD2 0.11 0.02 -0.08 -0.04 7.15 7.16 2do9A16 TYR 92 HE2 0.09 0.18 0.00 -0.04 6.85 7.08 2do9A16 LEU 93 H 0.14 0.39 -0.12 -0.55 8.37 8.23 2do9A16 LEU 93 HA 0.01 0.07 0.58 -0.75 4.35 4.26 2do9A16 LEU 93 HB2 0.06 0.01 0.09 -0.04 1.64 1.76 2do9A16 LEU 93 HB3 0.05 0.04 0.03 -0.04 1.64 1.72 2do9A16 LEU 93 HG 0.17 0.23 -0.00 -0.04 1.64 2.00 2do9A16 LEU 93 HD13 0.08 0.01 -0.08 -0.04 0.93 0.90 2do9A16 LEU 93 HD23 0.22 -0.02 -0.09 -0.04 0.89 0.96 2do9A16 ASN 94 H 0.02 0.45 -0.14 -0.55 8.53 8.32 2do9A16 ASN 94 HA -0.01 0.04 0.34 -0.75 4.76 4.38 2do9A16 ASN 94 HB2 0.01 0.17 0.18 -0.04 2.88 3.20 2do9A16 ASN 94 HB3 -0.01 -0.02 -0.09 -0.04 2.79 2.63 2do9A16 ASN 94 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.89 2do9A16 ASN 94 HD22 -0.00 -0.04 -0.04 -0.04 7.74 7.62 2do9A16 GLN 95 H -0.05 0.21 -0.43 -0.55 8.47 7.65 2do9A16 GLN 95 HA -0.05 0.03 0.40 -0.75 4.36 3.99 2do9A16 GLN 95 HB2 -0.11 0.13 0.10 -0.04 2.15 2.23 2do9A16 GLN 95 HB3 -0.11 -0.04 -0.07 -0.04 2.02 1.75 2do9A16 GLN 95 HG2 -0.03 -0.03 -0.01 -0.04 2.40 2.29 2do9A16 GLN 95 HG3 -0.03 0.04 0.03 -0.04 2.39 2.39 2do9A16 GLN 95 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 2do9A16 GLN 95 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.60 2do9A16 VAL 96 H -0.15 0.23 -0.34 -0.55 8.24 7.43 2do9A16 VAL 96 HA -0.10 -0.03 0.51 -0.75 4.13 3.75 2do9A16 VAL 96 HB -0.11 0.06 0.18 -0.04 2.12 2.21 2do9A16 VAL 96 HG13 -0.06 -0.03 -0.14 -0.04 0.97 0.69 2do9A16 VAL 96 HG23 -0.42 0.02 0.04 -0.04 0.95 0.55 2do9A16 CYS 97 H -0.04 0.13 0.10 -0.55 8.50 8.13 2do9A16 CYS 97 HA -0.01 0.02 0.42 -0.75 4.58 4.25 2do9A16 CYS 97 HB2 -0.02 0.38 -0.43 -0.04 2.97 2.86 2do9A16 CYS 97 HB3 -0.01 -0.17 -0.00 -0.04 2.97 2.75 2do9A16 LEU 98 H -0.02 0.30 0.12 -0.55 8.37 8.22 2do9A16 LEU 98 HA -0.01 0.05 0.32 -0.75 4.35 3.96 2do9A16 LEU 98 HB2 -0.01 0.17 -0.23 -0.04 1.64 1.52 2do9A16 LEU 98 HB3 -0.01 -0.02 0.28 -0.04 1.64 1.85 2do9A16 LEU 98 HG -0.03 -0.00 0.02 -0.04 1.64 1.59 2do9A16 LEU 98 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 2do9A16 LEU 98 HD23 -0.02 0.01 0.05 -0.04 0.89 0.89 2do9A16 ASN 99 H 0.01 0.07 -0.31 -0.55 8.53 7.76 2do9A16 ASN 99 HA 0.04 0.17 0.65 -0.75 4.76 4.87 2do9A16 ASN 99 HB2 0.03 -0.02 -0.03 -0.04 2.88 2.83 2do9A16 ASN 99 HB3 0.08 -0.00 0.15 -0.04 2.79 2.97 2do9A16 ASN 99 HD21 0.13 0.13 -0.24 -0.04 7.03 7.01 2do9A16 ASN 99 HD22 0.06 -0.03 -0.05 -0.04 7.74 7.67 2do9A16 ASP 100 H 0.04 0.35 0.01 -0.55 8.40 8.25 2do9A16 ASP 100 HA 0.09 0.08 0.55 -0.75 4.63 4.60 2do9A16 ASP 100 HB2 0.02 0.07 0.02 -0.04 2.71 2.77 2do9A16 ASP 100 HB3 0.03 -0.05 -0.19 -0.04 2.70 2.45 2do9A16 TYR 101 H 0.18 0.06 0.14 -0.55 8.29 8.11 2do9A16 TYR 101 HA -0.01 0.24 0.86 -0.75 4.56 4.89 2do9A16 TYR 101 HB2 -0.01 -0.03 0.12 -0.04 3.06 3.10 2do9A16 TYR 101 HB3 -0.01 0.01 -0.04 -0.04 2.98 2.90 2do9A16 TYR 101 HD2 -0.01 -0.01 -0.30 -0.04 7.15 6.79 2do9A16 TYR 101 HE2 -0.01 -0.00 -0.06 -0.04 6.85 6.74 2do9A16 ARG 102 H 0.10 0.02 0.06 -0.55 8.46 8.09 2do9A16 ARG 102 HA 0.02 0.22 0.91 -0.75 4.34 4.75 2do9A16 ARG 102 HB2 0.03 -0.02 0.18 -0.04 1.90 2.06 2do9A16 ARG 102 HB3 0.02 0.01 0.03 -0.04 1.80 1.82 2do9A16 ARG 102 HG2 0.02 0.01 -0.03 -0.04 1.67 1.63 2do9A16 ARG 102 HG3 0.05 0.11 -0.21 -0.04 1.67 1.59 2do9A16 ARG 102 HD2 0.06 -0.07 0.00 -0.04 3.22 3.17 2do9A16 ARG 102 HD3 0.02 0.02 -0.02 -0.04 3.22 3.21 2do9A16 GLU 103 H -0.01 0.28 -0.10 -0.55 8.60 8.23 2do9A16 GLU 103 HA -0.04 0.18 0.85 -0.75 4.29 4.53 2do9A16 GLU 103 HB2 -0.02 -0.01 -0.08 -0.04 2.09 1.94 2do9A16 GLU 103 HB3 -0.04 0.01 0.15 -0.04 1.99 2.07 2do9A16 GLU 103 HG2 -0.09 -0.01 -0.09 -0.04 2.34 2.11 2do9A16 GLU 103 HG3 -0.08 0.04 -0.01 -0.04 2.34 2.25 2do9A16 ILE 104 H -0.04 0.36 0.09 -0.55 8.25 8.11 2do9A16 ILE 104 HA -0.01 0.15 0.79 -0.75 4.18 4.36 2do9A16 ILE 104 HB 0.02 0.04 -0.10 -0.04 1.89 1.81 2do9A16 ILE 104 HG12 0.01 0.00 -0.10 -0.04 1.49 1.37 2do9A16 ILE 104 HG13 -0.00 0.29 -0.58 -0.04 1.21 0.88 2do9A16 ILE 104 HG23 0.05 -0.04 0.08 -0.04 0.93 0.98 2do9A16 ILE 104 HD13 0.01 -0.03 -0.37 -0.04 0.88 0.44 2do9A16 TYR 105 H 0.11 0.02 0.18 -0.55 8.29 8.05 2do9A16 TYR 105 HA 0.02 0.29 0.89 -0.75 4.56 5.00 2do9A16 TYR 105 HB2 0.01 -0.08 0.10 -0.04 3.06 3.05 2do9A16 TYR 105 HB3 0.01 0.05 -0.04 -0.04 2.98 2.95 2do9A16 TYR 105 HD2 0.00 0.05 0.05 -0.04 7.15 7.21 2do9A16 TYR 105 HE2 -0.01 -0.00 -0.00 -0.04 6.85 6.80 2do9A16 ARG 106 H 0.12 -0.14 0.14 -0.55 8.46 8.03 2do9A16 ARG 106 HA 0.07 0.10 0.43 -0.75 4.34 4.19 2do9A16 ARG 106 HB2 0.06 -0.08 0.17 -0.04 1.90 2.01 2do9A16 ARG 106 HB3 0.05 -0.01 0.01 -0.04 1.80 1.80 2do9A16 ARG 106 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.63 2do9A16 ARG 106 HG3 0.03 0.06 0.05 -0.04 1.67 1.78 2do9A16 ARG 106 HD2 0.02 0.03 0.02 -0.04 3.22 3.25 2do9A16 ARG 106 HD3 0.04 -0.04 0.04 -0.04 3.22 3.22 2do9A16 GLU 107 H 0.07 -0.16 -0.17 -0.55 8.60 7.79 2do9A16 GLU 107 HA 0.05 0.03 0.29 -0.75 4.29 3.91 2do9A16 GLU 107 HB2 0.04 -0.09 0.02 -0.04 2.09 2.01 2do9A16 GLU 107 HB3 0.05 0.08 -0.13 -0.04 1.99 1.95 2do9A16 GLU 107 HG2 0.01 -0.11 0.09 -0.04 2.34 2.30 2do9A16 GLU 107 HG3 0.01 0.00 0.00 -0.04 2.34 2.32 2do9A16 HIS 108 H 0.06 -0.04 0.06 -0.55 8.41 7.94 2do9A16 HIS 108 HA 0.01 -0.15 0.41 -0.75 4.63 4.15 2do9A16 HIS 108 HB2 0.01 -0.11 -0.32 -0.04 3.26 2.80 2do9A16 HIS 108 HB3 0.03 0.19 0.21 -0.04 3.20 3.59 2do9A16 HIS 108 HD2 -0.00 0.01 -0.00 -0.04 6.97 6.93 2do9A16 HIS 108 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69 2do9A16 VAL 109 H 0.17 -0.07 0.08 -0.55 8.24 7.87 2do9A16 VAL 109 HA 0.07 -0.12 0.39 -0.75 4.13 3.71 2do9A16 VAL 109 HB 0.02 0.36 0.11 -0.04 2.12 2.56 2do9A16 VAL 109 HG13 0.01 0.04 0.10 -0.04 0.97 1.08 2do9A16 VAL 109 HG23 -0.00 -0.03 -0.12 -0.04 0.95 0.76 2do9A16 SER 110 H 0.03 -0.02 0.13 -0.55 8.46 8.05 2do9A16 SER 110 HA 0.03 0.21 0.64 -0.75 4.49 4.61 2do9A16 SER 110 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 2do9A16 SER 110 HB3 0.01 -0.09 0.09 -0.04 3.93 3.90 2do9A16 GLY 111 H 0.01 0.01 0.11 -0.55 8.43 8.02 2do9A16 GLY 111 HA2 -0.00 0.21 0.80 -0.51 4.01 4.51 2do9A16 GLY 111 HA3 -0.01 -0.03 0.38 -0.51 4.01 3.84 2do9A16 PRO 112 HA -0.01 0.05 0.33 -0.51 4.44 4.31 2do9A16 PRO 112 HB2 -0.00 0.05 -0.09 -0.04 2.28 2.19 2do9A16 PRO 112 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 2do9A16 PRO 112 HG2 -0.00 0.04 0.06 -0.04 2.03 2.09 2do9A16 PRO 112 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 2do9A16 PRO 112 HD2 0.00 0.01 0.18 -0.04 3.68 3.83 2do9A16 PRO 112 HD3 -0.01 0.14 0.21 -0.04 3.65 3.95 2do9A16 SER 113 H -0.00 0.11 0.13 -0.55 8.46 8.15 2do9A16 SER 113 HA -0.00 0.10 0.67 -0.75 4.49 4.51 2do9A16 SER 113 HB2 -0.00 0.03 0.08 -0.04 3.95 4.01 2do9A16 SER 113 HB3 -0.00 0.00 0.14 -0.04 3.93 4.03 2do9A16 SER 114 H 0.00 0.04 0.13 -0.55 8.46 8.09 2do9A16 SER 114 HA 0.00 0.23 0.88 -0.75 4.49 4.85 2do9A16 SER 114 HB2 0.01 -0.07 0.05 -0.04 3.95 3.89 2do9A16 SER 114 HB3 0.00 0.03 -0.05 -0.04 3.93 3.87 2do9A16 GLY 115 H 0.00 0.04 0.08 -0.55 8.43 8.01 2do9A16 GLY 115 HA2 0.00 0.16 0.30 -0.51 4.01 3.97 2do9A16 GLY 115 HA3 0.00 0.10 0.18 -0.51 4.01 3.78