============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 43 1.040 -2.144 8.259 3.807 -99.200 -91.000 TRP6 43 1.020 -2.562 7.771 1.537 -99.200 -91.000 PHE 44 1.000 -8.447 8.545 8.660 -99.200 -91.000 TYR 55 0.840 1.737 7.907 9.022 -99.200 -91.000 HIS 61 0.900 6.813 3.672 16.892 -99.200 -91.000 PHE 62 1.000 0.103 4.605 13.759 -99.200 -91.000 PHE 79 1.000 1.627 15.835 3.140 -99.200 -91.000 TYR 94 0.840 -5.032 1.179 2.260 -99.200 -91.000 TYR 95 0.840 -11.604 6.022 -0.553 -99.200 -91.000 PHE 99 1.000 -8.712 14.576 9.662 -99.200 -91.000 PHE 109 1.000 -10.144 21.979 2.128 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9cA16 GLY 1 HA2 0.01 -0.03 0.19 -0.51 4.01 3.66 2d9cA16 GLY 1 HA3 0.01 -0.07 0.14 -0.51 4.01 3.59 2d9cA16 SER 2 H 0.01 0.08 0.06 -0.55 8.46 8.06 2d9cA16 SER 2 HA 0.01 0.03 0.35 -0.75 4.49 4.12 2d9cA16 SER 2 HB2 0.01 0.01 0.06 -0.04 3.95 3.98 2d9cA16 SER 2 HB3 0.01 -0.01 0.03 -0.04 3.93 3.92 2d9cA16 SER 3 H 0.01 0.14 0.06 -0.55 8.46 8.12 2d9cA16 SER 3 HA 0.01 0.16 0.90 -0.75 4.49 4.80 2d9cA16 SER 3 HB2 0.01 -0.00 0.03 -0.04 3.95 3.94 2d9cA16 SER 3 HB3 0.01 0.07 0.01 -0.04 3.93 3.98 2d9cA16 GLY 4 H 0.01 0.18 -0.00 -0.55 8.43 8.07 2d9cA16 GLY 4 HA2 0.01 -0.04 0.36 -0.51 4.01 3.83 2d9cA16 GLY 4 HA3 0.01 0.07 0.29 -0.51 4.01 3.87 2d9cA16 SER 5 H 0.02 0.04 -0.01 -0.55 8.46 7.96 2d9cA16 SER 5 HA 0.02 -0.05 0.24 -0.75 4.49 3.94 2d9cA16 SER 5 HB2 0.02 0.05 0.04 -0.04 3.95 4.03 2d9cA16 SER 5 HB3 0.03 0.03 -0.05 -0.04 3.93 3.90 2d9cA16 SER 6 H 0.02 0.05 0.10 -0.55 8.46 8.08 2d9cA16 SER 6 HA 0.01 0.23 0.87 -0.75 4.49 4.85 2d9cA16 SER 6 HB2 0.01 -0.06 0.18 -0.04 3.95 4.03 2d9cA16 SER 6 HB3 0.01 -0.05 0.28 -0.04 3.93 4.13 2d9cA16 GLY 7 H 0.02 0.17 -0.51 -0.55 8.43 7.57 2d9cA16 GLY 7 HA2 0.02 0.15 0.63 -0.51 4.01 4.31 2d9cA16 GLY 7 HA3 0.03 -0.04 0.31 -0.51 4.01 3.80 2d9cA16 GLU 8 H 0.06 0.08 0.11 -0.55 8.60 8.30 2d9cA16 GLU 8 HA 0.04 0.17 0.68 -0.75 4.29 4.43 2d9cA16 GLU 8 HB2 0.07 -0.01 0.19 -0.04 2.09 2.30 2d9cA16 GLU 8 HB3 0.08 -0.04 0.08 -0.04 1.99 2.07 2d9cA16 GLU 8 HG2 0.13 -0.07 0.03 -0.04 2.34 2.39 2d9cA16 GLU 8 HG3 0.33 0.13 -0.08 -0.04 2.34 2.68 2d9cA16 LEU 9 H 0.05 0.24 0.17 -0.55 8.37 8.27 2d9cA16 LEU 9 HA 0.07 -0.06 0.24 -0.75 4.35 3.84 2d9cA16 LEU 9 HB2 0.03 0.10 -0.07 -0.04 1.64 1.67 2d9cA16 LEU 9 HB3 0.06 0.02 -0.00 -0.04 1.64 1.68 2d9cA16 LEU 9 HG 0.10 -0.30 0.01 -0.04 1.64 1.41 2d9cA16 LEU 9 HD13 0.07 0.07 -0.13 -0.04 0.93 0.89 2d9cA16 LEU 9 HD23 0.23 -0.02 -0.43 -0.04 0.89 0.63 2d9cA16 GLN 10 H 0.08 -0.03 0.19 -0.55 8.47 8.18 2d9cA16 GLN 10 HA 0.08 0.11 0.65 -0.75 4.36 4.45 2d9cA16 GLN 10 HB2 0.05 0.16 -0.02 -0.04 2.15 2.29 2d9cA16 GLN 10 HB3 0.05 -0.06 -0.02 -0.04 2.02 1.94 2d9cA16 GLN 10 HG2 0.03 -0.02 -0.11 -0.04 2.40 2.26 2d9cA16 GLN 10 HG3 0.04 -0.06 -0.59 -0.04 2.39 1.74 2d9cA16 GLN 10 HE21 0.03 0.12 -0.18 -0.04 6.97 6.90 2d9cA16 GLN 10 HE22 0.01 -0.05 0.05 -0.04 7.69 7.67 2d9cA16 VAL 11 H 0.04 0.17 0.07 -0.55 8.24 7.97 2d9cA16 VAL 11 HA 0.06 0.13 0.53 -0.75 4.13 4.10 2d9cA16 VAL 11 HB 0.01 0.02 0.06 -0.04 2.12 2.17 2d9cA16 VAL 11 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.79 2d9cA16 VAL 11 HG23 0.00 0.03 -0.12 -0.04 0.95 0.82 2d9cA16 ILE 12 H 0.07 0.70 0.46 -0.55 8.25 8.94 2d9cA16 ILE 12 HA 0.04 0.09 0.73 -0.75 4.18 4.28 2d9cA16 ILE 12 HB 0.06 0.03 0.19 -0.04 1.89 2.13 2d9cA16 ILE 12 HG12 0.05 0.17 -0.00 -0.04 1.49 1.66 2d9cA16 ILE 12 HG13 0.04 -0.03 -0.06 -0.04 1.21 1.12 2d9cA16 ILE 12 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.73 2d9cA16 ILE 12 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.77 2d9cA16 GLN 13 H 0.04 0.25 0.08 -0.55 8.47 8.30 2d9cA16 GLN 13 HA 0.08 0.22 0.86 -0.75 4.36 4.76 2d9cA16 GLN 13 HB2 0.05 -0.02 0.12 -0.04 2.15 2.26 2d9cA16 GLN 13 HB3 0.06 0.06 -0.07 -0.04 2.02 2.03 2d9cA16 GLN 13 HG2 0.11 0.22 -0.01 -0.04 2.40 2.68 2d9cA16 GLN 13 HG3 0.04 -0.09 -0.12 -0.04 2.39 2.18 2d9cA16 GLN 13 HE21 0.09 0.09 0.08 -0.04 6.97 7.18 2d9cA16 GLN 13 HE22 0.16 0.03 0.16 -0.04 7.69 8.01 2d9cA16 PRO 14 HA 0.03 0.11 0.40 -0.51 4.44 4.47 2d9cA16 PRO 14 HB2 0.02 0.05 -0.03 -0.04 2.28 2.28 2d9cA16 PRO 14 HB3 0.03 0.04 0.04 -0.04 2.02 2.08 2d9cA16 PRO 14 HG2 0.04 0.00 -0.02 -0.04 2.03 2.02 2d9cA16 PRO 14 HG3 0.04 0.05 -0.03 -0.04 2.03 2.04 2d9cA16 PRO 14 HD2 0.08 0.12 0.05 -0.04 3.68 3.88 2d9cA16 PRO 14 HD3 0.06 0.18 -0.28 -0.04 3.65 3.56 2d9cA16 GLU 15 H 0.05 0.09 -0.38 -0.55 8.60 7.82 2d9cA16 GLU 15 HA 0.02 0.21 0.88 -0.75 4.29 4.65 2d9cA16 GLU 15 HB2 0.04 -0.08 0.14 -0.04 2.09 2.14 2d9cA16 GLU 15 HB3 0.01 0.08 0.04 -0.04 1.99 2.07 2d9cA16 GLU 15 HG2 0.01 0.09 -0.02 -0.04 2.34 2.38 2d9cA16 GLU 15 HG3 0.01 -0.08 -0.07 -0.04 2.34 2.16 2d9cA16 LYS 16 H 0.02 0.29 -0.09 -0.55 8.42 8.09 2d9cA16 LYS 16 HA 0.03 0.03 0.27 -0.75 4.32 3.90 2d9cA16 LYS 16 HB2 0.02 0.03 0.11 -0.04 1.87 2.00 2d9cA16 LYS 16 HB3 0.02 -0.02 0.10 -0.04 1.79 1.84 2d9cA16 LYS 16 HG2 0.02 0.03 0.07 -0.04 1.46 1.54 2d9cA16 LYS 16 HG3 0.02 -0.01 0.02 -0.04 1.46 1.45 2d9cA16 LYS 16 HD2 0.01 -0.02 -0.14 -0.04 1.69 1.50 2d9cA16 LYS 16 HD3 0.01 -0.01 -0.31 -0.04 1.68 1.33 2d9cA16 LYS 16 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 2d9cA16 LYS 16 HE3 0.02 0.03 0.00 -0.04 2.99 3.00 2d9cA16 SER 17 H 0.01 0.13 -0.27 -0.55 8.46 7.78 2d9cA16 SER 17 HA 0.00 0.01 0.77 -0.75 4.49 4.51 2d9cA16 SER 17 HB2 0.00 0.15 0.17 -0.04 3.95 4.23 2d9cA16 SER 17 HB3 0.01 0.01 -0.13 -0.04 3.93 3.78 2d9cA16 VAL 18 H -0.02 0.72 0.26 -0.55 8.24 8.65 2d9cA16 VAL 18 HA -0.03 0.20 0.95 -0.75 4.13 4.50 2d9cA16 VAL 18 HB -0.07 -0.09 0.12 -0.04 2.12 2.04 2d9cA16 VAL 18 HG13 -0.06 0.08 -0.14 -0.04 0.97 0.81 2d9cA16 VAL 18 HG23 -0.11 -0.05 -0.19 -0.04 0.95 0.57 2d9cA16 SER 19 H -0.04 0.23 0.17 -0.55 8.46 8.27 2d9cA16 SER 19 HA -0.03 0.08 0.81 -0.75 4.49 4.60 2d9cA16 SER 19 HB2 -0.02 0.01 -0.25 -0.04 3.95 3.65 2d9cA16 SER 19 HB3 -0.02 -0.02 0.03 -0.04 3.93 3.88 2d9cA16 VAL 20 H -0.03 0.67 0.22 -0.55 8.24 8.56 2d9cA16 VAL 20 HA -0.03 0.19 0.64 -0.75 4.13 4.17 2d9cA16 VAL 20 HB -0.04 -0.07 -0.05 -0.04 2.12 1.92 2d9cA16 VAL 20 HG13 -0.06 0.03 -0.26 -0.04 0.97 0.63 2d9cA16 VAL 20 HG23 -0.06 -0.04 -0.36 -0.04 0.95 0.45 2d9cA16 ALA 21 H -0.03 0.16 0.11 -0.55 8.40 8.09 2d9cA16 ALA 21 HA -0.01 0.11 1.06 -0.75 4.34 4.75 2d9cA16 ALA 21 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.31 2d9cA16 ALA 22 H -0.01 0.68 0.00 -0.55 8.40 8.53 2d9cA16 ALA 22 HA -0.01 0.03 0.20 -0.75 4.34 3.81 2d9cA16 ALA 22 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.43 2d9cA16 GLY 23 H -0.02 0.48 0.32 -0.55 8.43 8.67 2d9cA16 GLY 23 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.81 2d9cA16 GLY 23 HA3 -0.01 0.18 0.90 -0.51 4.01 4.56 2d9cA16 GLU 24 H -0.03 0.40 0.24 -0.55 8.60 8.67 2d9cA16 GLU 24 HA -0.03 0.21 0.89 -0.75 4.29 4.61 2d9cA16 GLU 24 HB2 -0.04 -0.15 0.13 -0.04 2.09 1.99 2d9cA16 GLU 24 HB3 -0.04 -0.01 0.16 -0.04 1.99 2.06 2d9cA16 GLU 24 HG2 -0.02 0.16 -0.21 -0.04 2.34 2.22 2d9cA16 GLU 24 HG3 -0.02 -0.09 0.04 -0.04 2.34 2.23 2d9cA16 SER 25 H -0.05 0.19 0.16 -0.55 8.46 8.22 2d9cA16 SER 25 HA -0.08 0.37 0.94 -0.75 4.49 4.97 2d9cA16 SER 25 HB2 -0.08 0.07 -0.24 -0.04 3.95 3.65 2d9cA16 SER 25 HB3 -0.06 -0.04 -0.02 -0.04 3.93 3.78 2d9cA16 ALA 26 H -0.13 0.59 0.18 -0.55 8.40 8.49 2d9cA16 ALA 26 HA -0.12 0.11 0.63 -0.75 4.34 4.20 2d9cA16 ALA 26 HB3 -0.21 -0.01 -0.06 -0.04 1.41 1.09 2d9cA16 THR 27 H -0.13 0.17 0.12 -0.55 8.28 7.90 2d9cA16 THR 27 HA -0.19 0.29 0.96 -0.75 4.39 4.70 2d9cA16 THR 27 HB -0.08 -0.04 0.16 -0.04 4.32 4.31 2d9cA16 THR 27 HG23 -0.08 0.01 -0.15 -0.04 1.22 0.95 2d9cA16 LEU 28 H -0.33 0.61 0.17 -0.55 8.37 8.27 2d9cA16 LEU 28 HA -0.15 0.14 0.82 -0.75 4.35 4.40 2d9cA16 LEU 28 HB2 -1.14 -0.06 0.18 -0.04 1.64 0.58 2d9cA16 LEU 28 HB3 -0.53 0.04 0.02 -0.04 1.64 1.14 2d9cA16 LEU 28 HG -0.60 0.03 -0.18 -0.04 1.64 0.86 2d9cA16 LEU 28 HD13 -0.99 -0.01 -0.09 -0.04 0.93 -0.21 2d9cA16 LEU 28 HD23 -0.43 0.02 -0.25 -0.04 0.89 0.20 2d9cA16 ARG 29 H 0.01 0.22 0.08 -0.55 8.46 8.22 2d9cA16 ARG 29 HA 0.09 -0.01 0.40 -0.75 4.34 4.07 2d9cA16 ARG 29 HB2 0.07 -0.04 0.12 -0.04 1.90 2.00 2d9cA16 ARG 29 HB3 0.08 0.01 0.01 -0.04 1.80 1.85 2d9cA16 ARG 29 HG2 0.00 0.02 -0.05 -0.04 1.67 1.61 2d9cA16 ARG 29 HG3 0.02 0.03 -0.01 -0.04 1.67 1.66 2d9cA16 ARG 29 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 2d9cA16 ARG 29 HD3 0.04 -0.05 0.02 -0.04 3.22 3.18 2d9cA16 CYS 30 H 0.18 0.09 0.08 -0.55 8.50 8.30 2d9cA16 CYS 30 HA 0.18 0.17 0.51 -0.75 4.58 4.68 2d9cA16 CYS 30 HB2 0.59 0.17 -0.17 -0.04 2.97 3.52 2d9cA16 CYS 30 HB3 0.60 0.19 -0.17 -0.04 2.97 3.55 2d9cA16 ALA 31 H 0.13 0.45 0.28 -0.55 8.40 8.72 2d9cA16 ALA 31 HA 0.14 0.32 0.83 -0.75 4.34 4.88 2d9cA16 ALA 31 HB3 0.04 -0.01 -0.08 -0.04 1.41 1.31 2d9cA16 MET 32 H 0.11 0.36 0.24 -0.55 8.47 8.64 2d9cA16 MET 32 HA 0.11 0.23 1.03 -0.75 4.52 5.15 2d9cA16 MET 32 HB2 0.23 0.08 0.17 -0.04 2.15 2.59 2d9cA16 MET 32 HB3 0.14 0.02 0.13 -0.04 2.03 2.28 2d9cA16 MET 32 HG2 0.51 -0.01 -0.10 -0.04 2.63 2.99 2d9cA16 MET 32 HG3 0.22 0.14 -0.04 -0.04 2.56 2.85 2d9cA16 MET 32 HE3 0.02 -0.00 -0.22 -0.04 2.10 1.87 2d9cA16 THR 33 H 0.07 0.26 0.29 -0.55 8.28 8.35 2d9cA16 THR 33 HA 0.03 0.09 0.46 -0.75 4.39 4.21 2d9cA16 THR 33 HB 0.03 -0.00 0.14 -0.04 4.32 4.45 2d9cA16 THR 33 HG23 0.04 0.02 0.10 -0.04 1.22 1.34 2d9cA16 SER 34 H 0.07 0.09 -0.58 -0.55 8.46 7.49 2d9cA16 SER 34 HA 0.03 0.09 0.36 -0.75 4.49 4.22 2d9cA16 SER 34 HB2 0.03 0.18 -0.37 -0.04 3.95 3.75 2d9cA16 SER 34 HB3 0.03 0.08 -0.07 -0.04 3.93 3.92 2d9cA16 LEU 35 H 0.03 0.13 0.13 -0.55 8.37 8.11 2d9cA16 LEU 35 HA 0.08 0.27 0.80 -0.75 4.35 4.76 2d9cA16 LEU 35 HB2 0.03 -0.04 0.04 -0.04 1.64 1.63 2d9cA16 LEU 35 HB3 0.06 0.04 0.14 -0.04 1.64 1.84 2d9cA16 LEU 35 HG 0.04 -0.10 -0.17 -0.04 1.64 1.37 2d9cA16 LEU 35 HD13 0.02 -0.04 0.01 -0.04 0.93 0.88 2d9cA16 LEU 35 HD23 0.10 -0.03 0.09 -0.04 0.89 1.01 2d9cA16 ILE 36 H 0.01 -0.02 -0.07 -0.55 8.25 7.62 2d9cA16 ILE 36 HA -0.04 0.02 0.66 -0.75 4.18 4.07 2d9cA16 ILE 36 HB -0.01 -0.00 0.07 -0.04 1.89 1.90 2d9cA16 ILE 36 HG12 0.00 -0.09 -0.11 -0.04 1.49 1.25 2d9cA16 ILE 36 HG13 -0.01 0.04 -0.02 -0.04 1.21 1.18 2d9cA16 ILE 36 HG23 -0.04 0.03 -0.05 -0.04 0.93 0.83 2d9cA16 ILE 36 HD13 -0.01 0.00 -0.15 -0.04 0.88 0.68 2d9cA16 PRO 37 HA -0.08 -0.03 0.42 -0.51 4.44 4.24 2d9cA16 PRO 37 HB2 -0.17 0.16 0.04 -0.04 2.28 2.28 2d9cA16 PRO 37 HB3 -0.14 -0.01 0.13 -0.04 2.02 1.96 2d9cA16 PRO 37 HG2 -0.56 0.09 0.04 -0.04 2.03 1.56 2d9cA16 PRO 37 HG3 -0.47 0.02 0.08 -0.04 2.03 1.62 2d9cA16 PRO 37 HD2 -0.41 0.08 0.28 -0.04 3.68 3.58 2d9cA16 PRO 37 HD3 -0.22 0.04 0.21 -0.04 3.65 3.64 2d9cA16 VAL 38 H -0.04 -0.01 0.22 -0.55 8.24 7.85 2d9cA16 VAL 38 HA -0.00 0.33 0.56 -0.75 4.13 4.27 2d9cA16 VAL 38 HB -0.01 -0.05 0.09 -0.04 2.12 2.11 2d9cA16 VAL 38 HG13 0.02 0.00 0.08 -0.04 0.97 1.03 2d9cA16 VAL 38 HG23 -0.01 -0.01 0.12 -0.04 0.95 1.01 2d9cA16 GLY 39 H 0.02 0.15 0.20 -0.55 8.43 8.26 2d9cA16 GLY 39 HA2 0.03 -0.15 0.36 -0.51 4.01 3.74 2d9cA16 GLY 39 HA3 0.01 0.36 0.76 -0.51 4.01 4.63 2d9cA16 PRO 40 HA -0.01 0.13 0.41 -0.51 4.44 4.45 2d9cA16 PRO 40 HB2 -0.04 -0.12 0.18 -0.04 2.28 2.25 2d9cA16 PRO 40 HB3 -0.00 0.07 0.12 -0.04 2.02 2.17 2d9cA16 PRO 40 HG2 0.02 -0.01 -0.11 -0.04 2.03 1.89 2d9cA16 PRO 40 HG3 -0.00 0.02 0.02 -0.04 2.03 2.02 2d9cA16 PRO 40 HD2 0.09 0.09 -0.15 -0.04 3.68 3.67 2d9cA16 PRO 40 HD3 0.03 0.09 0.07 -0.04 3.65 3.80 2d9cA16 ILE 41 H -0.07 0.07 0.21 -0.55 8.25 7.92 2d9cA16 ILE 41 HA -0.12 0.23 0.98 -0.75 4.18 4.51 2d9cA16 ILE 41 HB -0.16 -0.07 0.02 -0.04 1.89 1.64 2d9cA16 ILE 41 HG12 -0.72 -0.09 -0.39 -0.04 1.49 0.25 2d9cA16 ILE 41 HG13 -2.58 0.02 -0.13 -0.04 1.21 -1.53 2d9cA16 ILE 41 HG23 -0.26 0.00 -0.10 -0.04 0.93 0.53 2d9cA16 ILE 41 HD13 -0.64 0.05 -0.09 -0.04 0.88 0.16 2d9cA16 MET 42 H -0.02 0.65 0.26 -0.55 8.47 8.81 2d9cA16 MET 42 HA -0.05 0.18 0.88 -0.75 4.52 4.78 2d9cA16 MET 42 HB2 0.25 -0.04 0.05 -0.04 2.15 2.37 2d9cA16 MET 42 HB3 -0.10 0.08 0.05 -0.04 2.03 2.02 2d9cA16 MET 42 HG2 -0.18 0.02 0.21 -0.04 2.63 2.64 2d9cA16 MET 42 HG3 -0.24 -0.12 -0.47 -0.04 2.56 1.70 2d9cA16 MET 42 HE3 -0.40 -0.02 -0.07 -0.04 2.10 1.57 2d9cA16 TRP 43 H 0.09 0.34 0.24 -0.55 7.97 8.09 2d9cA16 TRP 43 HA 0.01 0.11 0.78 -0.75 4.62 4.77 2d9cA16 TRP 43 HB2 -0.06 -0.07 0.10 -0.04 3.23 3.16 2d9cA16 TRP 43 HB3 0.04 0.02 -0.05 -0.04 3.23 3.20 2d9cA16 TRP 43 HD1 0.12 -0.03 -0.15 -0.04 7.22 7.12 2d9cA16 TRP 43 HE1 0.06 0.19 -0.06 -0.04 10.20 10.34 2d9cA16 TRP 43 HE3 0.16 -0.07 -0.26 -0.04 7.59 7.38 2d9cA16 TRP 43 HZ2 0.06 0.19 -0.08 -0.04 7.44 7.56 2d9cA16 TRP 43 HZ3 0.06 0.07 -0.10 -0.04 7.13 7.11 2d9cA16 TRP 43 HH2 0.02 0.24 -0.19 -0.04 7.19 7.22 2d9cA16 PHE 44 H 0.35 0.31 0.19 -0.55 8.34 8.63 2d9cA16 PHE 44 HA 0.11 0.21 0.61 -0.75 4.62 4.80 2d9cA16 PHE 44 HB2 0.12 0.01 -0.02 -0.04 3.15 3.22 2d9cA16 PHE 44 HB3 0.08 -0.01 -0.24 -0.04 3.06 2.84 2d9cA16 PHE 44 HD2 0.09 0.02 -0.30 -0.04 7.28 7.05 2d9cA16 PHE 44 HE2 0.15 -0.01 -0.09 -0.04 7.38 7.38 2d9cA16 PHE 44 HZ -0.07 -0.02 -0.08 -0.04 7.32 7.11 2d9cA16 ARG 45 H 0.08 0.47 0.13 -0.55 8.46 8.58 2d9cA16 ARG 45 HA 0.01 0.28 1.15 -0.75 4.34 5.03 2d9cA16 ARG 45 HB2 -0.97 -0.07 -0.03 -0.04 1.90 0.79 2d9cA16 ARG 45 HB3 -0.27 0.07 0.20 -0.04 1.80 1.76 2d9cA16 ARG 45 HG2 -0.15 0.02 -0.11 -0.04 1.67 1.40 2d9cA16 ARG 45 HG3 -0.67 -0.17 -0.32 -0.04 1.67 0.46 2d9cA16 ARG 45 HD2 -0.11 0.15 -0.10 -0.04 3.22 3.12 2d9cA16 ARG 45 HD3 -0.40 0.17 -0.01 -0.04 3.22 2.94 2d9cA16 GLY 46 H 0.38 0.28 0.30 -0.55 8.43 8.84 2d9cA16 GLY 46 HA2 0.16 0.06 0.35 -0.51 4.01 4.07 2d9cA16 GLY 46 HA3 0.06 0.27 0.86 -0.51 4.01 4.70 2d9cA16 ALA 47 H 0.03 0.05 0.09 -0.55 8.40 8.03 2d9cA16 ALA 47 HA -0.08 -0.02 0.25 -0.75 4.34 3.73 2d9cA16 ALA 47 HB3 -0.42 0.04 0.04 -0.04 1.41 1.03 2d9cA16 GLY 48 H -0.12 0.10 0.06 -0.55 8.43 7.93 2d9cA16 GLY 48 HA2 -0.09 0.00 0.39 -0.51 4.01 3.81 2d9cA16 GLY 48 HA3 -0.10 0.17 0.55 -0.51 4.01 4.13 2d9cA16 ALA 49 H -0.05 0.55 -0.84 -0.55 8.40 7.52 2d9cA16 ALA 49 HA -0.02 0.11 0.81 -0.75 4.34 4.49 2d9cA16 ALA 49 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 2d9cA16 GLY 50 H -0.03 0.25 -0.08 -0.55 8.43 8.03 2d9cA16 GLY 50 HA2 -0.02 -0.02 0.26 -0.51 4.01 3.72 2d9cA16 GLY 50 HA3 -0.00 0.01 0.31 -0.51 4.01 3.81 2d9cA16 ARG 51 H -0.02 -0.16 -0.67 -0.55 8.46 7.06 2d9cA16 ARG 51 HA 0.05 0.28 0.13 -0.75 4.34 4.04 2d9cA16 ARG 51 HB2 0.17 -0.13 -0.50 -0.04 1.90 1.40 2d9cA16 ARG 51 HB3 0.01 -0.05 -0.67 -0.04 1.80 1.05 2d9cA16 ARG 51 HG2 -0.08 -0.04 -0.21 -0.04 1.67 1.30 2d9cA16 ARG 51 HG3 -0.02 0.00 -0.41 -0.04 1.67 1.20 2d9cA16 ARG 51 HD2 -0.28 0.02 -0.18 -0.04 3.22 2.74 2d9cA16 ARG 51 HD3 -0.13 -0.17 -0.11 -0.04 3.22 2.77 2d9cA16 GLU 52 H 0.09 0.34 0.17 -0.55 8.60 8.65 2d9cA16 GLU 52 HA 0.10 0.17 0.95 -0.75 4.29 4.75 2d9cA16 GLU 52 HB2 0.03 0.09 0.08 -0.04 2.09 2.25 2d9cA16 GLU 52 HB3 0.01 -0.03 0.20 -0.04 1.99 2.12 2d9cA16 GLU 52 HG2 0.01 0.13 -0.29 -0.04 2.34 2.15 2d9cA16 GLU 52 HG3 0.03 -0.03 0.03 -0.04 2.34 2.33 2d9cA16 LEU 53 H 0.19 0.18 0.08 -0.55 8.37 8.28 2d9cA16 LEU 53 HA -0.06 0.06 0.41 -0.75 4.35 4.02 2d9cA16 LEU 53 HB2 0.28 0.00 0.08 -0.04 1.64 1.97 2d9cA16 LEU 53 HB3 0.05 0.00 0.09 -0.04 1.64 1.74 2d9cA16 LEU 53 HG -0.19 -0.00 -0.41 -0.04 1.64 1.00 2d9cA16 LEU 53 HD13 -0.40 0.04 -0.03 -0.04 0.93 0.50 2d9cA16 LEU 53 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 2d9cA16 ILE 54 H -0.32 0.54 0.28 -0.55 8.25 8.20 2d9cA16 ILE 54 HA -0.08 0.20 0.76 -0.75 4.18 4.30 2d9cA16 ILE 54 HB 0.16 -0.16 -0.14 -0.04 1.89 1.71 2d9cA16 ILE 54 HG12 -0.00 0.06 -0.06 -0.04 1.49 1.44 2d9cA16 ILE 54 HG13 0.11 -0.09 -0.15 -0.04 1.21 1.03 2d9cA16 ILE 54 HG23 0.06 -0.01 -0.14 -0.04 0.93 0.80 2d9cA16 ILE 54 HD13 -0.04 0.05 -0.05 -0.04 0.88 0.79 2d9cA16 TYR 55 H -0.15 0.23 0.25 -0.55 8.29 8.06 2d9cA16 TYR 55 HA -0.48 0.20 0.57 -0.75 4.56 4.10 2d9cA16 TYR 55 HB2 -0.19 0.10 -0.23 -0.04 3.06 2.70 2d9cA16 TYR 55 HB3 0.08 -0.13 -0.07 -0.04 2.98 2.82 2d9cA16 TYR 55 HD2 0.08 -0.02 -0.11 -0.04 7.15 7.06 2d9cA16 TYR 55 HE2 0.17 0.02 -0.09 -0.04 6.85 6.92 2d9cA16 ASN 56 H -0.92 0.31 0.11 -0.55 8.53 7.49 2d9cA16 ASN 56 HA -0.20 0.11 1.01 -0.75 4.76 4.92 2d9cA16 ASN 56 HB2 -0.09 -0.02 -0.07 -0.04 2.88 2.65 2d9cA16 ASN 56 HB3 0.05 0.22 0.19 -0.04 2.79 3.22 2d9cA16 ASN 56 HD21 -0.15 0.07 0.22 -0.04 7.03 7.13 2d9cA16 ASN 56 HD22 -0.12 -0.10 0.04 -0.04 7.74 7.53 2d9cA16 GLN 57 H -0.10 0.51 0.29 -0.55 8.47 8.63 2d9cA16 GLN 57 HA 0.02 0.11 0.46 -0.75 4.36 4.20 2d9cA16 GLN 57 HB2 0.08 0.09 0.23 -0.04 2.15 2.51 2d9cA16 GLN 57 HB3 0.01 -0.15 0.20 -0.04 2.02 2.03 2d9cA16 GLN 57 HG2 0.12 0.05 -0.08 -0.04 2.40 2.44 2d9cA16 GLN 57 HG3 0.24 0.00 0.01 -0.04 2.39 2.61 2d9cA16 GLN 57 HE21 0.22 -0.02 -0.07 -0.04 6.97 7.06 2d9cA16 GLN 57 HE22 0.43 0.09 -0.07 -0.04 7.69 8.09 2d9cA16 LYS 58 H -0.06 0.01 0.06 -0.55 8.42 7.87 2d9cA16 LYS 58 HA -0.01 0.04 0.35 -0.75 4.32 3.95 2d9cA16 LYS 58 HB2 -0.05 -0.04 0.12 -0.04 1.87 1.86 2d9cA16 LYS 58 HB3 -0.06 -0.06 0.09 -0.04 1.79 1.72 2d9cA16 LYS 58 HG2 -0.03 0.01 -0.18 -0.04 1.46 1.22 2d9cA16 LYS 58 HG3 -0.02 0.03 -0.01 -0.04 1.46 1.42 2d9cA16 LYS 58 HD2 -0.05 -0.03 -0.00 -0.04 1.69 1.58 2d9cA16 LYS 58 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.63 2d9cA16 LYS 58 HE2 -0.00 0.04 0.01 -0.04 2.99 3.00 2d9cA16 LYS 58 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.93 2d9cA16 GLU 59 H -0.06 0.09 -0.20 -0.55 8.60 7.88 2d9cA16 GLU 59 HA -0.05 0.20 0.56 -0.75 4.29 4.25 2d9cA16 GLU 59 HB2 -0.05 -0.12 0.10 -0.04 2.09 1.98 2d9cA16 GLU 59 HB3 -0.03 0.11 -0.15 -0.04 1.99 1.87 2d9cA16 GLU 59 HG2 -0.03 -0.08 -0.14 -0.04 2.34 2.05 2d9cA16 GLU 59 HG3 -0.04 0.03 -0.26 -0.04 2.34 2.03 2d9cA16 GLY 60 H -0.12 0.07 0.04 -0.55 8.43 7.89 2d9cA16 GLY 60 HA2 -0.36 -0.03 0.34 -0.51 4.01 3.45 2d9cA16 GLY 60 HA3 -0.35 0.21 0.86 -0.51 4.01 4.22 2d9cA16 HIS 61 H -0.25 0.08 0.12 -0.55 8.41 7.81 2d9cA16 HIS 61 HA -0.17 0.09 0.48 -0.75 4.63 4.27 2d9cA16 HIS 61 HB2 -0.11 0.01 0.11 -0.04 3.26 3.23 2d9cA16 HIS 61 HB3 -0.18 -0.03 0.22 -0.04 3.20 3.16 2d9cA16 HIS 61 HD2 -0.07 -0.01 0.04 -0.04 6.97 6.89 2d9cA16 HIS 61 HE1 0.00 0.02 -0.08 -0.04 7.75 7.64 2d9cA16 PHE 62 H -0.04 0.28 0.24 -0.55 8.34 8.27 2d9cA16 PHE 62 HA -0.22 0.19 0.97 -0.75 4.62 4.81 2d9cA16 PHE 62 HB2 0.17 0.01 0.20 -0.04 3.15 3.50 2d9cA16 PHE 62 HB3 0.02 -0.07 0.05 -0.04 3.06 3.02 2d9cA16 PHE 62 HD2 -0.11 0.01 0.03 -0.04 7.28 7.17 2d9cA16 PHE 62 HE2 -0.13 0.04 0.01 -0.04 7.38 7.26 2d9cA16 PHE 62 HZ -0.06 -0.03 -0.09 -0.04 7.32 7.10 2d9cA16 PRO 63 HA 0.01 0.13 0.44 -0.51 4.44 4.51 2d9cA16 PRO 63 HB2 0.01 0.05 -0.04 -0.04 2.28 2.26 2d9cA16 PRO 63 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 2d9cA16 PRO 63 HG2 -0.03 -0.05 0.14 -0.04 2.03 2.05 2d9cA16 PRO 63 HG3 -0.07 0.07 0.07 -0.04 2.03 2.06 2d9cA16 PRO 63 HD2 -0.09 0.11 0.28 -0.04 3.68 3.94 2d9cA16 PRO 63 HD3 -0.75 0.23 0.02 -0.04 3.65 3.12 2d9cA16 ARG 64 H 0.01 0.13 -0.00 -0.55 8.46 8.04 2d9cA16 ARG 64 HA -0.01 0.03 0.31 -0.75 4.34 3.92 2d9cA16 ARG 64 HB2 0.01 -0.03 0.04 -0.04 1.90 1.89 2d9cA16 ARG 64 HB3 -0.02 0.07 0.02 -0.04 1.80 1.83 2d9cA16 ARG 64 HG2 -0.00 0.06 0.01 -0.04 1.67 1.69 2d9cA16 ARG 64 HG3 0.01 -0.07 0.07 -0.04 1.67 1.64 2d9cA16 ARG 64 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2d9cA16 ARG 64 HD3 0.03 -0.02 0.02 -0.04 3.22 3.21 2d9cA16 VAL 65 H 0.05 0.02 -0.74 -0.55 8.24 7.02 2d9cA16 VAL 65 HA -0.12 0.12 0.65 -0.75 4.13 4.03 2d9cA16 VAL 65 HB 0.07 0.12 0.05 -0.04 2.12 2.32 2d9cA16 VAL 65 HG13 -0.56 -0.04 -0.20 -0.04 0.97 0.13 2d9cA16 VAL 65 HG23 -0.01 -0.03 -0.07 -0.04 0.95 0.79 2d9cA16 THR 66 H -0.13 0.62 0.30 -0.55 8.28 8.52 2d9cA16 THR 66 HA -0.03 0.19 0.95 -0.75 4.39 4.74 2d9cA16 THR 66 HB -0.07 -0.05 0.17 -0.04 4.32 4.33 2d9cA16 THR 66 HG23 -0.03 0.01 -0.17 -0.04 1.22 0.99 2d9cA16 THR 67 H -0.03 0.23 0.06 -0.55 8.28 7.99 2d9cA16 THR 67 HA -0.10 -0.03 0.42 -0.75 4.39 3.93 2d9cA16 THR 67 HB 0.03 0.23 0.00 -0.04 4.32 4.54 2d9cA16 THR 67 HG23 0.03 -0.00 -0.02 -0.04 1.22 1.19 2d9cA16 VAL 68 H -0.06 0.29 0.33 -0.55 8.24 8.25 2d9cA16 VAL 68 HA -0.03 0.03 0.34 -0.75 4.13 3.72 2d9cA16 VAL 68 HB -0.03 0.02 0.15 -0.04 2.12 2.23 2d9cA16 VAL 68 HG13 -0.03 -0.03 -0.11 -0.04 0.97 0.77 2d9cA16 VAL 68 HG23 -0.07 -0.01 -0.08 -0.04 0.95 0.75 2d9cA16 SER 69 H -0.00 0.11 -0.08 -0.55 8.46 7.94 2d9cA16 SER 69 HA -0.01 0.18 0.86 -0.75 4.49 4.76 2d9cA16 SER 69 HB2 -0.02 -0.01 -0.01 -0.04 3.95 3.87 2d9cA16 SER 69 HB3 -0.03 0.09 0.01 -0.04 3.93 3.96 2d9cA16 GLU 70 H -0.00 0.10 0.13 -0.55 8.60 8.28 2d9cA16 GLU 70 HA 0.03 0.09 0.56 -0.75 4.29 4.22 2d9cA16 GLU 70 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 2d9cA16 GLU 70 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 2d9cA16 GLU 70 HG2 0.02 0.01 -0.01 -0.04 2.34 2.31 2d9cA16 GLU 70 HG3 0.03 -0.17 -0.02 -0.04 2.34 2.14 2d9cA16 LEU 71 H 0.06 0.08 0.18 -0.55 8.37 8.15 2d9cA16 LEU 71 HA 0.07 0.23 0.71 -0.75 4.35 4.61 2d9cA16 LEU 71 HB2 0.12 -0.04 0.05 -0.04 1.64 1.73 2d9cA16 LEU 71 HB3 0.18 0.05 -0.03 -0.04 1.64 1.80 2d9cA16 LEU 71 HG 0.13 0.03 -0.03 -0.04 1.64 1.73 2d9cA16 LEU 71 HD13 0.25 -0.01 -0.04 -0.04 0.93 1.09 2d9cA16 LEU 71 HD23 0.24 0.00 -0.20 -0.04 0.89 0.90 2d9cA16 THR 72 H 0.06 -0.04 0.09 -0.55 8.28 7.84 2d9cA16 THR 72 HA 0.05 0.07 0.29 -0.75 4.39 4.04 2d9cA16 THR 72 HB 0.03 0.02 -0.03 -0.04 4.32 4.30 2d9cA16 THR 72 HG23 0.04 0.01 0.06 -0.04 1.22 1.29 2d9cA16 LYS 73 H 0.03 -0.11 -0.58 -0.55 8.42 7.20 2d9cA16 LYS 73 HA 0.02 -0.11 0.27 -0.75 4.32 3.75 2d9cA16 LYS 73 HB2 0.01 0.17 -0.13 -0.04 1.87 1.88 2d9cA16 LYS 73 HB3 0.01 -0.03 -0.01 -0.04 1.79 1.71 2d9cA16 LYS 73 HG2 0.01 -0.03 0.02 -0.04 1.46 1.41 2d9cA16 LYS 73 HG3 0.01 -0.11 -0.05 -0.04 1.46 1.27 2d9cA16 LYS 73 HD2 0.00 -0.07 0.01 -0.04 1.69 1.59 2d9cA16 LYS 73 HD3 -0.00 0.18 -0.01 -0.04 1.68 1.81 2d9cA16 LYS 73 HE2 -0.00 0.05 0.03 -0.04 2.99 3.03 2d9cA16 LYS 73 HE3 -0.00 -0.04 0.02 -0.04 2.99 2.93 2d9cA16 ARG 74 H 0.01 -0.01 0.16 -0.55 8.46 8.06 2d9cA16 ARG 74 HA 0.02 0.08 0.41 -0.75 4.34 4.10 2d9cA16 ARG 74 HB2 0.01 -0.09 0.20 -0.04 1.90 1.98 2d9cA16 ARG 74 HB3 0.01 0.01 0.02 -0.04 1.80 1.81 2d9cA16 ARG 74 HG2 0.01 0.01 0.07 -0.04 1.67 1.72 2d9cA16 ARG 74 HG3 0.01 0.02 0.11 -0.04 1.67 1.78 2d9cA16 ARG 74 HD2 0.01 0.00 0.04 -0.04 3.22 3.23 2d9cA16 ARG 74 HD3 0.01 -0.03 0.06 -0.04 3.22 3.23 2d9cA16 ASN 75 H 0.01 -0.02 -0.07 -0.55 8.53 7.91 2d9cA16 ASN 75 HA 0.02 0.22 0.88 -0.75 4.76 5.13 2d9cA16 ASN 75 HB2 0.01 0.01 0.01 -0.04 2.88 2.88 2d9cA16 ASN 75 HB3 0.00 -0.06 0.06 -0.04 2.79 2.75 2d9cA16 ASN 75 HD21 0.01 0.01 -0.02 -0.04 7.03 6.98 2d9cA16 ASN 75 HD22 -0.00 -0.02 -0.10 -0.04 7.74 7.58 2d9cA16 ASN 76 H 0.00 0.23 0.12 -0.55 8.53 8.34 2d9cA16 ASN 76 HA -0.07 -0.05 0.46 -0.75 4.76 4.33 2d9cA16 ASN 76 HB2 -0.10 -0.04 0.11 -0.04 2.88 2.81 2d9cA16 ASN 76 HB3 -0.01 0.26 -0.37 -0.04 2.79 2.62 2d9cA16 ASN 76 HD21 -0.12 0.07 -0.17 -0.04 7.03 6.77 2d9cA16 ASN 76 HD22 0.23 -0.07 -0.18 -0.04 7.74 7.69 2d9cA16 LEU 77 H -0.19 0.00 0.18 -0.55 8.37 7.81 2d9cA16 LEU 77 HA -0.33 0.27 0.93 -0.75 4.35 4.47 2d9cA16 LEU 77 HB2 -0.10 -0.05 0.08 -0.04 1.64 1.53 2d9cA16 LEU 77 HB3 -0.08 0.02 0.10 -0.04 1.64 1.64 2d9cA16 LEU 77 HG -0.04 -0.09 -0.31 -0.04 1.64 1.15 2d9cA16 LEU 77 HD13 -0.01 0.02 -0.07 -0.04 0.93 0.83 2d9cA16 LEU 77 HD23 0.03 -0.02 -0.13 -0.04 0.89 0.72 2d9cA16 ASP 78 H -0.25 -0.08 0.16 -0.55 8.40 7.68 2d9cA16 ASP 78 HA -0.13 0.06 0.58 -0.75 4.63 4.38 2d9cA16 ASP 78 HB2 -0.12 -0.01 0.20 -0.04 2.71 2.75 2d9cA16 ASP 78 HB3 -0.06 -0.02 0.04 -0.04 2.70 2.61 2d9cA16 PHE 79 H 0.07 0.63 0.46 -0.55 8.34 8.95 2d9cA16 PHE 79 HA 0.13 0.18 0.77 -0.75 4.62 4.94 2d9cA16 PHE 79 HB2 0.14 0.02 -0.10 -0.04 3.15 3.17 2d9cA16 PHE 79 HB3 0.24 -0.10 0.07 -0.04 3.06 3.23 2d9cA16 PHE 79 HD2 0.10 -0.07 -0.12 -0.04 7.28 7.15 2d9cA16 PHE 79 HE2 0.07 -0.01 -0.08 -0.04 7.38 7.31 2d9cA16 PHE 79 HZ 0.05 0.08 -0.06 -0.04 7.32 7.35 2d9cA16 SER 80 H 0.11 0.04 -0.10 -0.55 8.46 7.96 2d9cA16 SER 80 HA 0.18 0.34 0.76 -0.75 4.49 5.02 2d9cA16 SER 80 HB2 0.01 -0.03 0.10 -0.04 3.95 3.98 2d9cA16 SER 80 HB3 0.01 0.05 -0.11 -0.04 3.93 3.85 2d9cA16 ILE 81 H -0.23 0.37 0.24 -0.55 8.25 8.07 2d9cA16 ILE 81 HA -0.22 0.14 0.79 -0.75 4.18 4.14 2d9cA16 ILE 81 HB -0.53 -0.05 -0.07 -0.04 1.89 1.20 2d9cA16 ILE 81 HG12 -1.27 0.11 0.04 -0.04 1.49 0.33 2d9cA16 ILE 81 HG13 -0.89 -0.08 -0.06 -0.04 1.21 0.15 2d9cA16 ILE 81 HG23 -0.41 0.02 -0.23 -0.04 0.93 0.27 2d9cA16 ILE 81 HD13 -1.05 -0.01 -0.15 -0.04 0.88 -0.37 2d9cA16 SER 82 H -0.26 0.19 0.05 -0.55 8.46 7.89 2d9cA16 SER 82 HA -0.23 0.37 0.98 -0.75 4.49 4.86 2d9cA16 SER 82 HB2 -0.12 0.13 0.17 -0.04 3.95 4.09 2d9cA16 SER 82 HB3 -0.12 -0.02 -0.11 -0.04 3.93 3.64 2d9cA16 ILE 83 H -0.26 0.38 0.14 -0.55 8.25 7.96 2d9cA16 ILE 83 HA -0.14 0.18 0.67 -0.75 4.18 4.14 2d9cA16 ILE 83 HB -0.19 -0.10 0.12 -0.04 1.89 1.68 2d9cA16 ILE 83 HG12 -0.21 0.05 -0.13 -0.04 1.49 1.16 2d9cA16 ILE 83 HG13 -0.34 -0.08 -0.09 -0.04 1.21 0.66 2d9cA16 ILE 83 HG23 -0.07 0.06 -0.18 -0.04 0.93 0.70 2d9cA16 ILE 83 HD13 -0.19 0.00 -0.08 -0.04 0.88 0.56 2d9cA16 SER 84 H -0.07 0.81 0.34 -0.55 8.46 8.99 2d9cA16 SER 84 HA -0.06 -0.02 0.53 -0.75 4.49 4.19 2d9cA16 SER 84 HB2 -0.03 0.09 0.13 -0.04 3.95 4.09 2d9cA16 SER 84 HB3 -0.03 -0.07 0.04 -0.04 3.93 3.83 2d9cA16 ASN 85 H -0.03 0.12 -0.11 -0.55 8.53 7.97 2d9cA16 ASN 85 HA -0.02 0.02 0.26 -0.75 4.76 4.27 2d9cA16 ASN 85 HB2 -0.01 -0.03 -0.09 -0.04 2.88 2.70 2d9cA16 ASN 85 HB3 -0.02 0.20 0.05 -0.04 2.79 2.98 2d9cA16 ASN 85 HD21 -0.01 0.03 0.06 -0.04 7.03 7.06 2d9cA16 ASN 85 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.68 2d9cA16 ILE 86 H -0.04 0.60 0.02 -0.55 8.25 8.28 2d9cA16 ILE 86 HA -0.03 0.08 0.29 -0.75 4.18 3.77 2d9cA16 ILE 86 HB -0.04 -0.09 0.03 -0.04 1.89 1.75 2d9cA16 ILE 86 HG12 -0.08 0.33 0.12 -0.04 1.49 1.82 2d9cA16 ILE 86 HG13 -0.08 -0.15 -0.18 -0.04 1.21 0.76 2d9cA16 ILE 86 HG23 -0.02 -0.06 -0.31 -0.04 0.93 0.50 2d9cA16 ILE 86 HD13 -0.10 -0.01 -0.06 -0.04 0.88 0.67 2d9cA16 THR 87 H 0.00 0.17 0.17 -0.55 8.28 8.08 2d9cA16 THR 87 HA 0.00 0.24 0.92 -0.75 4.39 4.80 2d9cA16 THR 87 HB 0.01 -0.04 0.09 -0.04 4.32 4.34 2d9cA16 THR 87 HG23 0.00 0.08 -0.16 -0.04 1.22 1.10 2d9cA16 PRO 88 HA 0.01 0.08 0.39 -0.51 4.44 4.41 2d9cA16 PRO 88 HB2 0.01 0.09 0.06 -0.04 2.28 2.39 2d9cA16 PRO 88 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 2d9cA16 PRO 88 HG2 0.01 0.08 0.00 -0.04 2.03 2.08 2d9cA16 PRO 88 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 2d9cA16 PRO 88 HD2 0.01 0.14 0.22 -0.04 3.68 4.01 2d9cA16 PRO 88 HD3 0.00 0.14 0.16 -0.04 3.65 3.91 2d9cA16 ALA 89 H 0.02 0.01 -0.61 -0.55 8.40 7.27 2d9cA16 ALA 89 HA 0.02 0.24 0.78 -0.75 4.34 4.62 2d9cA16 ALA 89 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 2d9cA16 ASP 90 H 0.03 0.22 -0.20 -0.55 8.40 7.90 2d9cA16 ASP 90 HA 0.03 0.24 0.78 -0.75 4.63 4.93 2d9cA16 ASP 90 HB2 0.06 -0.05 0.13 -0.04 2.71 2.81 2d9cA16 ASP 90 HB3 0.17 -0.02 0.00 -0.04 2.70 2.81 2d9cA16 ALA 91 H 0.05 -0.02 -0.23 -0.55 8.40 7.65 2d9cA16 ALA 91 HA 0.13 -0.06 0.23 -0.75 4.34 3.88 2d9cA16 ALA 91 HB3 0.04 0.02 0.04 -0.04 1.41 1.46 2d9cA16 GLY 92 H 0.09 0.29 0.20 -0.55 8.43 8.46 2d9cA16 GLY 92 HA2 0.04 0.04 0.32 -0.51 4.01 3.90 2d9cA16 GLY 92 HA3 0.02 0.20 0.87 -0.51 4.01 4.59 2d9cA16 THR 93 H -0.04 0.25 0.02 -0.55 8.28 7.96 2d9cA16 THR 93 HA 0.03 0.19 0.53 -0.75 4.39 4.39 2d9cA16 THR 93 HB -0.06 -0.11 0.03 -0.04 4.32 4.14 2d9cA16 THR 93 HG23 -0.42 0.01 -0.35 -0.04 1.22 0.43 2d9cA16 TYR 94 H 0.29 0.83 0.17 -0.55 8.29 9.03 2d9cA16 TYR 94 HA 0.14 0.14 0.78 -0.75 4.56 4.87 2d9cA16 TYR 94 HB2 0.15 0.03 0.15 -0.04 3.06 3.36 2d9cA16 TYR 94 HB3 0.44 -0.05 -0.08 -0.04 2.98 3.25 2d9cA16 TYR 94 HD2 0.00 -0.02 -0.09 -0.04 7.15 7.00 2d9cA16 TYR 94 HE2 -0.05 -0.00 -0.14 -0.04 6.85 6.62 2d9cA16 TYR 95 H 0.36 0.74 0.39 -0.55 8.29 9.23 2d9cA16 TYR 95 HA 0.09 0.03 0.86 -0.75 4.56 4.80 2d9cA16 TYR 95 HB2 0.08 -0.03 0.22 -0.04 3.06 3.29 2d9cA16 TYR 95 HB3 0.02 0.13 -0.03 -0.04 2.98 3.06 2d9cA16 TYR 95 HD2 0.05 0.21 -0.04 -0.04 7.15 7.33 2d9cA16 TYR 95 HE2 0.03 0.08 0.10 -0.04 6.85 7.03 2d9cA16 CYS 96 H -0.16 0.15 0.14 -0.55 8.50 8.09 2d9cA16 CYS 96 HA -1.25 0.05 0.44 -0.75 4.58 3.06 2d9cA16 CYS 96 HB2 -0.87 0.06 0.13 -0.04 2.97 2.25 2d9cA16 CYS 96 HB3 -0.39 -0.08 0.15 -0.04 2.97 2.61 2d9cA16 VAL 97 H -0.16 0.36 0.46 -0.55 8.24 8.35 2d9cA16 VAL 97 HA -0.02 0.10 0.75 -0.75 4.13 4.21 2d9cA16 VAL 97 HB 0.48 0.25 0.28 -0.04 2.12 3.09 2d9cA16 VAL 97 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 2d9cA16 VAL 97 HG23 0.19 0.04 0.06 -0.04 0.95 1.20 2d9cA16 LYS 98 H -0.01 0.39 0.09 -0.55 8.42 8.33 2d9cA16 LYS 98 HA -0.01 0.18 0.85 -0.75 4.32 4.58 2d9cA16 LYS 98 HB2 -0.00 -0.02 -0.07 -0.04 1.87 1.74 2d9cA16 LYS 98 HB3 0.09 -0.15 0.14 -0.04 1.79 1.82 2d9cA16 LYS 98 HG2 0.10 -0.09 -0.10 -0.04 1.46 1.33 2d9cA16 LYS 98 HG3 0.08 0.05 -0.24 -0.04 1.46 1.31 2d9cA16 LYS 98 HD2 -0.08 0.11 0.01 -0.04 1.69 1.68 2d9cA16 LYS 98 HD3 -0.00 -0.14 -0.07 -0.04 1.68 1.43 2d9cA16 LYS 98 HE2 0.00 -0.08 -0.14 -0.04 2.99 2.73 2d9cA16 LYS 98 HE3 -0.01 0.26 -0.12 -0.04 2.99 3.08 2d9cA16 PHE 99 H 0.32 0.17 -0.03 -0.55 8.34 8.24 2d9cA16 PHE 99 HA 0.04 -0.01 0.29 -0.75 4.62 4.19 2d9cA16 PHE 99 HB2 0.01 -0.01 -0.16 -0.04 3.15 2.94 2d9cA16 PHE 99 HB3 0.01 -0.03 -0.20 -0.04 3.06 2.81 2d9cA16 PHE 99 HD2 0.06 0.00 -0.26 -0.04 7.28 7.04 2d9cA16 PHE 99 HE2 0.08 0.05 -0.15 -0.04 7.38 7.32 2d9cA16 PHE 99 HZ -0.11 0.02 -0.10 -0.04 7.32 7.09 2d9cA16 ARG 100 H 0.04 0.61 0.28 -0.55 8.46 8.84 2d9cA16 ARG 100 HA -0.01 0.32 1.03 -0.75 4.34 4.92 2d9cA16 ARG 100 HB2 -0.15 0.06 0.05 -0.04 1.90 1.82 2d9cA16 ARG 100 HB3 -0.05 -0.03 0.04 -0.04 1.80 1.71 2d9cA16 ARG 100 HG2 0.02 0.08 0.11 -0.04 1.67 1.84 2d9cA16 ARG 100 HG3 -0.01 0.07 -0.34 -0.04 1.67 1.35 2d9cA16 ARG 100 HD2 -0.05 -0.02 -0.04 -0.04 3.22 3.06 2d9cA16 ARG 100 HD3 0.15 0.01 -0.08 -0.04 3.22 3.26 2d9cA16 LYS 101 H -0.01 0.81 0.24 -0.55 8.42 8.90 2d9cA16 LYS 101 HA 0.04 -0.09 0.35 -0.75 4.32 3.86 2d9cA16 LYS 101 HB2 0.00 -0.03 -0.19 -0.04 1.87 1.61 2d9cA16 LYS 101 HB3 -0.00 -0.01 0.03 -0.04 1.79 1.77 2d9cA16 LYS 101 HG2 0.02 0.06 -0.10 -0.04 1.46 1.39 2d9cA16 LYS 101 HG3 0.02 -0.03 -0.04 -0.04 1.46 1.37 2d9cA16 LYS 101 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.57 2d9cA16 LYS 101 HD3 0.01 0.01 -0.08 -0.04 1.68 1.57 2d9cA16 LYS 101 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 2d9cA16 LYS 101 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2d9cA16 GLY 102 H 0.04 0.08 0.03 -0.55 8.43 8.03 2d9cA16 GLY 102 HA2 0.01 0.08 0.56 -0.51 4.01 4.15 2d9cA16 GLY 102 HA3 0.03 0.13 0.21 -0.51 4.01 3.87 2d9cA16 SER 103 H 0.02 0.19 0.15 -0.55 8.46 8.27 2d9cA16 SER 103 HA 0.02 0.12 0.69 -0.75 4.49 4.56 2d9cA16 SER 103 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 2d9cA16 SER 103 HB3 0.01 0.01 -0.14 -0.04 3.93 3.77 2d9cA16 PRO 104 HA 0.01 0.05 0.35 -0.51 4.44 4.35 2d9cA16 PRO 104 HB2 0.01 0.03 0.08 -0.04 2.28 2.36 2d9cA16 PRO 104 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 2d9cA16 PRO 104 HG2 0.02 0.04 -0.01 -0.04 2.03 2.04 2d9cA16 PRO 104 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2d9cA16 PRO 104 HD2 0.02 0.15 0.31 -0.04 3.68 4.11 2d9cA16 PRO 104 HD3 0.01 0.07 0.22 -0.04 3.65 3.91 2d9cA16 ASP 105 H 0.03 0.21 -0.34 -0.55 8.40 7.76 2d9cA16 ASP 105 HA 0.03 0.12 0.63 -0.75 4.63 4.66 2d9cA16 ASP 105 HB2 0.04 -0.01 -0.14 -0.04 2.71 2.56 2d9cA16 ASP 105 HB3 0.05 -0.09 0.06 -0.04 2.70 2.68 2d9cA16 ASP 106 H 0.07 0.02 0.10 -0.55 8.40 8.04 2d9cA16 ASP 106 HA 0.10 0.08 0.45 -0.75 4.63 4.50 2d9cA16 ASP 106 HB2 0.40 -0.08 -0.06 -0.04 2.71 2.93 2d9cA16 ASP 106 HB3 0.12 -0.03 -0.03 -0.04 2.70 2.73 2d9cA16 VAL 107 H 0.15 0.36 0.22 -0.55 8.24 8.43 2d9cA16 VAL 107 HA 0.01 0.05 0.59 -0.75 4.13 4.02 2d9cA16 VAL 107 HB 0.01 0.01 -0.05 -0.04 2.12 2.05 2d9cA16 VAL 107 HG13 -0.05 -0.02 -0.04 -0.04 0.97 0.81 2d9cA16 VAL 107 HG23 0.03 0.04 -0.17 -0.04 0.95 0.81 2d9cA16 GLU 108 H -0.39 0.14 0.07 -0.55 8.60 7.87 2d9cA16 GLU 108 HA -0.81 -0.05 0.31 -0.75 4.29 2.98 2d9cA16 GLU 108 HB2 -0.59 -0.03 0.05 -0.04 2.09 1.48 2d9cA16 GLU 108 HB3 -0.28 0.03 0.07 -0.04 1.99 1.77 2d9cA16 GLU 108 HG2 -0.24 0.09 -0.41 -0.04 2.34 1.73 2d9cA16 GLU 108 HG3 -0.32 -0.03 -0.10 -0.04 2.34 1.85 2d9cA16 PHE 109 H -0.10 0.13 0.16 -0.55 8.34 7.97 2d9cA16 PHE 109 HA -0.11 0.19 0.95 -0.75 4.62 4.89 2d9cA16 PHE 109 HB2 -0.08 0.02 0.02 -0.04 3.15 3.08 2d9cA16 PHE 109 HB3 -0.08 0.22 0.21 -0.04 3.06 3.37 2d9cA16 PHE 109 HD2 -0.04 -0.00 -0.04 -0.04 7.28 7.16 2d9cA16 PHE 109 HE2 -0.02 -0.01 -0.06 -0.04 7.38 7.25 2d9cA16 PHE 109 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.21 2d9cA16 LYS 110 H 0.08 0.28 0.25 -0.55 8.42 8.48 2d9cA16 LYS 110 HA -0.27 0.26 0.93 -0.75 4.32 4.48 2d9cA16 LYS 110 HB2 0.16 0.07 -0.04 -0.04 1.87 2.02 2d9cA16 LYS 110 HB3 0.04 -0.06 -0.02 -0.04 1.79 1.71 2d9cA16 LYS 110 HG2 0.00 -0.22 0.03 -0.04 1.46 1.24 2d9cA16 LYS 110 HG3 -0.10 -0.08 0.16 -0.04 1.46 1.40 2d9cA16 LYS 110 HD2 0.01 0.08 -0.08 -0.04 1.69 1.66 2d9cA16 LYS 110 HD3 -0.09 -0.00 0.05 -0.04 1.68 1.60 2d9cA16 LYS 110 HE2 -0.37 -0.00 0.13 -0.04 2.99 2.71 2d9cA16 LYS 110 HE3 -1.19 0.03 -0.23 -0.04 2.99 1.56 2d9cA16 SER 111 H -0.09 0.24 0.12 -0.55 8.46 8.19 2d9cA16 SER 111 HA -0.04 0.09 0.73 -0.75 4.49 4.51 2d9cA16 SER 111 HB2 -0.10 0.02 -0.25 -0.04 3.95 3.58 2d9cA16 SER 111 HB3 -0.07 0.02 -0.02 -0.04 3.93 3.82 2d9cA16 GLY 112 H -0.02 0.37 -0.14 -0.55 8.43 8.09 2d9cA16 GLY 112 HA2 0.01 0.07 0.44 -0.51 4.01 4.03 2d9cA16 GLY 112 HA3 -0.02 -0.12 0.38 -0.51 4.01 3.75 2d9cA16 ALA 113 H 0.05 0.14 0.19 -0.55 8.40 8.24 2d9cA16 ALA 113 HA 0.10 0.08 0.37 -0.75 4.34 4.13 2d9cA16 ALA 113 HB3 0.05 0.02 0.09 -0.04 1.41 1.54 2d9cA16 GLY 114 H 0.06 -0.14 -0.55 -0.55 8.43 7.25 2d9cA16 GLY 114 HA2 -0.42 -0.02 0.07 -0.51 4.01 3.12 2d9cA16 GLY 114 HA3 -0.53 0.20 0.74 -0.51 4.01 3.92 2d9cA16 THR 115 H 0.03 0.61 0.24 -0.55 8.28 8.61 2d9cA16 THR 115 HA 0.02 0.49 0.66 -0.75 4.39 4.81 2d9cA16 THR 115 HB 0.14 -0.10 0.19 -0.04 4.32 4.51 2d9cA16 THR 115 HG23 -0.01 -0.03 -0.19 -0.04 1.22 0.95 2d9cA16 GLU 116 H -0.00 0.49 0.47 -0.55 8.60 9.01 2d9cA16 GLU 116 HA 0.03 0.14 0.74 -0.75 4.29 4.45 2d9cA16 GLU 116 HB2 0.01 0.06 0.19 -0.04 2.09 2.31 2d9cA16 GLU 116 HB3 0.01 -0.08 0.25 -0.04 1.99 2.13 2d9cA16 GLU 116 HG2 0.02 -0.03 -0.29 -0.04 2.34 2.00 2d9cA16 GLU 116 HG3 0.03 0.19 0.15 -0.04 2.34 2.66 2d9cA16 LEU 117 H 0.10 0.26 0.05 -0.55 8.37 8.24 2d9cA16 LEU 117 HA -0.03 0.09 0.65 -0.75 4.35 4.32 2d9cA16 LEU 117 HB2 -0.01 0.06 -0.11 -0.04 1.64 1.53 2d9cA16 LEU 117 HB3 0.19 -0.11 0.02 -0.04 1.64 1.70 2d9cA16 LEU 117 HG 0.00 -0.07 -0.41 -0.04 1.64 1.13 2d9cA16 LEU 117 HD13 -0.15 0.00 -0.22 -0.04 0.93 0.52 2d9cA16 LEU 117 HD23 0.06 0.04 -0.27 -0.04 0.89 0.67 2d9cA16 SER 118 H -0.02 0.21 -0.05 -0.55 8.46 8.05 2d9cA16 SER 118 HA 0.01 0.19 0.95 -0.75 4.49 4.88 2d9cA16 SER 118 HB2 -0.01 0.23 0.33 -0.04 3.95 4.47 2d9cA16 SER 118 HB3 -0.00 -0.02 0.12 -0.04 3.93 3.99 2d9cA16 VAL 119 H 0.01 0.19 -0.06 -0.55 8.24 7.83 2d9cA16 VAL 119 HA -0.01 0.04 0.31 -0.75 4.13 3.72 2d9cA16 VAL 119 HB 0.01 0.03 0.02 -0.04 2.12 2.14 2d9cA16 VAL 119 HG13 -0.00 -0.05 -0.62 -0.04 0.97 0.25 2d9cA16 VAL 119 HG23 0.01 0.02 -0.23 -0.04 0.95 0.70 2d9cA16 ARG 120 H -0.01 0.53 0.38 -0.55 8.46 8.81 2d9cA16 ARG 120 HA -0.00 0.11 0.90 -0.75 4.34 4.59 2d9cA16 ARG 120 HB2 -0.01 0.10 0.19 -0.04 1.90 2.15 2d9cA16 ARG 120 HB3 -0.01 0.09 -0.01 -0.04 1.80 1.84 2d9cA16 ARG 120 HG2 -0.00 -0.02 -0.05 -0.04 1.67 1.56 2d9cA16 ARG 120 HG3 -0.01 0.07 -0.04 -0.04 1.67 1.65 2d9cA16 ARG 120 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.18 2d9cA16 ARG 120 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 2d9cA16 ALA 121 H -0.00 0.14 0.16 -0.55 8.40 8.15 2d9cA16 ALA 121 HA -0.00 -0.07 0.39 -0.75 4.34 3.90 2d9cA16 ALA 121 HB3 -0.00 0.02 0.12 -0.04 1.41 1.50 2d9cA16 LYS 122 H -0.00 -0.01 0.19 -0.55 8.42 8.04 2d9cA16 LYS 122 HA -0.01 0.08 0.36 -0.75 4.32 4.00 2d9cA16 LYS 122 HB2 -0.00 -0.11 0.12 -0.04 1.87 1.84 2d9cA16 LYS 122 HB3 -0.00 0.15 0.05 -0.04 1.79 1.94 2d9cA16 LYS 122 HG2 -0.01 0.08 0.12 -0.04 1.46 1.61 2d9cA16 LYS 122 HG3 -0.00 -0.05 0.14 -0.04 1.46 1.50 2d9cA16 LYS 122 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.67 2d9cA16 LYS 122 HD3 -0.00 -0.06 0.04 -0.04 1.68 1.62 2d9cA16 LYS 122 HE2 -0.00 0.03 0.01 -0.04 2.99 2.98 2d9cA16 LYS 122 HE3 -0.00 0.03 0.04 -0.04 2.99 3.02 2d9cA16 PRO 123 HA -0.00 0.05 0.45 -0.51 4.44 4.43 2d9cA16 PRO 123 HB2 -0.01 0.15 0.01 -0.04 2.28 2.39 2d9cA16 PRO 123 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 2d9cA16 PRO 123 HG2 -0.01 0.04 0.01 -0.04 2.03 2.03 2d9cA16 PRO 123 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 2d9cA16 PRO 123 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 2d9cA16 PRO 123 HD3 -0.01 0.12 0.15 -0.04 3.65 3.87 2d9cA16 SER 124 H -0.00 0.05 0.14 -0.55 8.46 8.10 2d9cA16 SER 124 HA -0.00 0.09 0.54 -0.75 4.49 4.36 2d9cA16 SER 124 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 2d9cA16 SER 124 HB3 -0.00 0.03 0.10 -0.04 3.93 4.01 2d9cA16 ALA 125 H -0.00 0.04 0.15 -0.55 8.40 8.03 2d9cA16 ALA 125 HA -0.00 0.07 0.40 -0.75 4.34 4.05 2d9cA16 ALA 125 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 2d9cA16 PRO 126 HA -0.00 0.11 0.39 -0.51 4.44 4.43 2d9cA16 PRO 126 HB2 -0.00 0.01 -0.04 -0.04 2.28 2.21 2d9cA16 PRO 126 HB3 -0.00 0.06 0.09 -0.04 2.02 2.12 2d9cA16 PRO 126 HG2 -0.00 -0.03 -0.02 -0.04 2.03 1.94 2d9cA16 PRO 126 HG3 -0.00 0.05 0.04 -0.04 2.03 2.08 2d9cA16 PRO 126 HD2 -0.00 0.04 0.21 -0.04 3.68 3.89 2d9cA16 PRO 126 HD3 -0.00 0.19 0.18 -0.04 3.65 3.97 2d9cA16 VAL 127 H -0.00 0.15 0.06 -0.55 8.24 7.91 2d9cA16 VAL 127 HA -0.00 0.14 0.82 -0.75 4.13 4.33 2d9cA16 VAL 127 HB -0.00 -0.01 0.20 -0.04 2.12 2.26 2d9cA16 VAL 127 HG13 -0.00 0.03 -0.09 -0.04 0.97 0.87 2d9cA16 VAL 127 HG23 -0.00 0.02 -0.06 -0.04 0.95 0.86 2d9cA16 VAL 128 H -0.00 0.21 -0.05 -0.55 8.24 7.84 2d9cA16 VAL 128 HA -0.00 0.15 0.56 -0.75 4.13 4.09 2d9cA16 VAL 128 HB -0.00 -0.04 0.09 -0.04 2.12 2.13 2d9cA16 VAL 128 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.71 2d9cA16 VAL 128 HG23 -0.00 -0.00 -0.10 -0.04 0.95 0.81 2d9cA16 SER 129 H -0.00 0.00 0.04 -0.55 8.46 7.96 2d9cA16 SER 129 HA -0.00 -0.07 0.32 -0.75 4.49 3.99 2d9cA16 SER 129 HB2 -0.00 0.01 0.02 -0.04 3.95 3.94 2d9cA16 SER 129 HB3 -0.00 -0.03 0.12 -0.04 3.93 3.99 2d9cA16 GLY 130 H -0.00 -0.03 0.12 -0.55 8.43 7.98 2d9cA16 GLY 130 HA2 -0.00 -0.08 0.37 -0.51 4.01 3.79 2d9cA16 GLY 130 HA3 -0.00 0.21 0.82 -0.51 4.01 4.53 2d9cA16 SER 131 H -0.00 0.02 0.13 -0.55 8.46 8.06 2d9cA16 SER 131 HA -0.00 0.05 0.56 -0.75 4.49 4.35 2d9cA16 SER 131 HB2 -0.00 0.00 0.05 -0.04 3.95 3.96 2d9cA16 SER 131 HB3 -0.00 -0.06 0.13 -0.04 3.93 3.96 2d9cA16 GLY 132 H -0.00 0.13 0.24 -0.55 8.43 8.25 2d9cA16 GLY 132 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.82 2d9cA16 GLY 132 HA3 -0.00 0.00 0.34 -0.51 4.01 3.84 2d9cA16 PRO 133 HA -0.00 0.05 0.42 -0.51 4.44 4.40 2d9cA16 PRO 133 HB2 -0.00 0.03 -0.08 -0.04 2.28 2.19 2d9cA16 PRO 133 HB3 -0.00 0.01 0.09 -0.04 2.02 2.07 2d9cA16 PRO 133 HG2 -0.00 0.02 0.05 -0.04 2.03 2.05 2d9cA16 PRO 133 HG3 -0.00 0.01 0.06 -0.04 2.03 2.06 2d9cA16 PRO 133 HD2 -0.00 0.08 0.22 -0.04 3.68 3.94 2d9cA16 PRO 133 HD3 -0.00 0.09 0.18 -0.04 3.65 3.88 2d9cA16 SER 134 H -0.00 0.12 0.15 -0.55 8.46 8.19 2d9cA16 SER 134 HA -0.00 0.17 0.97 -0.75 4.49 4.87 2d9cA16 SER 134 HB2 -0.00 0.06 -0.00 -0.04 3.95 3.97 2d9cA16 SER 134 HB3 -0.00 0.06 -0.01 -0.04 3.93 3.94 2d9cA16 SER 135 H -0.00 0.17 0.15 -0.55 8.46 8.22 2d9cA16 SER 135 HA -0.00 0.19 0.88 -0.75 4.49 4.81 2d9cA16 SER 135 HB2 -0.00 0.01 0.02 -0.04 3.95 3.94 2d9cA16 SER 135 HB3 -0.00 -0.07 0.07 -0.04 3.93 3.89 2d9cA16 GLY 136 H -0.00 0.07 0.06 -0.55 8.43 8.01 2d9cA16 GLY 136 HA2 -0.00 0.04 0.20 -0.51 4.01 3.74 2d9cA16 GLY 136 HA3 -0.00 0.12 0.25 -0.51 4.01 3.87