============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 17 0.840 2.347 7.497 -13.967 -99.200 -91.000 PHE 27 1.000 1.596 -18.292 -6.842 -99.200 -91.000 PHE 32 1.000 4.744 0.400 -8.187 -99.200 -91.000 TYR 41 0.840 19.315 13.027 -6.422 -99.200 -91.000 TYR 70 0.840 3.637 -6.494 -6.438 -99.200 -91.000 PHE 71 1.000 5.187 -14.106 -10.024 -99.200 -91.000 TYR 78 0.840 1.183 -8.923 -1.011 -99.200 -91.000 PHE 84 1.000 11.373 12.323 -4.680 -99.200 -91.000 HIS 88 0.900 5.603 6.597 3.667 -99.200 -91.000 PHE 94 1.000 0.043 4.783 -3.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2di8A14 GLY 1 HA2 -0.01 -0.10 0.23 -0.51 4.01 3.63 2di8A14 GLY 1 HA3 -0.01 -0.04 0.14 -0.51 4.01 3.60 2di8A14 SER 2 H -0.01 0.10 0.12 -0.55 8.46 8.12 2di8A14 SER 2 HA -0.00 0.20 0.95 -0.75 4.49 4.88 2di8A14 SER 2 HB2 -0.02 -0.01 -0.03 -0.04 3.95 3.84 2di8A14 SER 2 HB3 -0.03 -0.01 -0.02 -0.04 3.93 3.83 2di8A14 SER 3 H 0.00 0.19 0.19 -0.55 8.46 8.29 2di8A14 SER 3 HA 0.00 0.19 0.96 -0.75 4.49 4.89 2di8A14 SER 3 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 2di8A14 SER 3 HB3 0.00 0.02 -0.07 -0.04 3.93 3.84 2di8A14 GLY 4 H 0.01 0.14 0.16 -0.55 8.43 8.19 2di8A14 GLY 4 HA2 0.02 -0.03 0.29 -0.51 4.01 3.78 2di8A14 GLY 4 HA3 0.02 0.27 0.89 -0.51 4.01 4.68 2di8A14 SER 5 H 0.03 0.11 0.07 -0.55 8.46 8.13 2di8A14 SER 5 HA 0.02 0.02 0.41 -0.75 4.49 4.19 2di8A14 SER 5 HB2 0.05 0.04 0.02 -0.04 3.95 4.02 2di8A14 SER 5 HB3 0.04 0.08 0.03 -0.04 3.93 4.04 2di8A14 SER 6 H 0.02 0.09 0.15 -0.55 8.46 8.18 2di8A14 SER 6 HA 0.00 0.18 0.80 -0.75 4.49 4.72 2di8A14 SER 6 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.94 2di8A14 SER 6 HB3 0.00 0.03 0.05 -0.04 3.93 3.97 2di8A14 GLY 7 H 0.00 0.17 0.12 -0.55 8.43 8.17 2di8A14 GLY 7 HA2 0.03 -0.02 0.30 -0.51 4.01 3.81 2di8A14 GLY 7 HA3 0.04 0.14 0.88 -0.51 4.01 4.55 2di8A14 ILE 8 H 0.05 0.13 0.13 -0.55 8.25 8.02 2di8A14 ILE 8 HA 0.13 0.06 0.63 -0.75 4.18 4.25 2di8A14 ILE 8 HB -0.06 0.01 0.16 -0.04 1.89 1.95 2di8A14 ILE 8 HG12 0.02 -0.08 0.07 -0.04 1.49 1.46 2di8A14 ILE 8 HG13 0.05 0.11 -0.18 -0.04 1.21 1.14 2di8A14 ILE 8 HG23 0.00 -0.03 -0.09 -0.04 0.93 0.78 2di8A14 ILE 8 HD13 -0.00 -0.00 0.05 -0.04 0.88 0.89 2di8A14 GLY 9 H 0.05 0.50 0.20 -0.55 8.43 8.64 2di8A14 GLY 9 HA2 0.17 0.34 0.97 -0.51 4.01 4.99 2di8A14 GLY 9 HA3 0.43 -0.12 -0.00 -0.51 4.01 3.81 2di8A14 ASP 10 H 0.20 0.23 0.06 -0.55 8.40 8.35 2di8A14 ASP 10 HA 0.17 0.18 0.85 -0.75 4.63 5.08 2di8A14 ASP 10 HB2 0.05 -0.00 0.15 -0.04 2.71 2.87 2di8A14 ASP 10 HB3 0.06 -0.06 0.06 -0.04 2.70 2.72 2di8A14 ALA 11 H 0.21 0.30 0.06 -0.55 8.40 8.42 2di8A14 ALA 11 HA 0.01 0.02 0.31 -0.75 4.34 3.93 2di8A14 ALA 11 HB3 0.12 0.07 -0.15 -0.04 1.41 1.40 2di8A14 ARG 12 H 0.05 0.04 -0.32 -0.55 8.46 7.67 2di8A14 ARG 12 HA 0.02 0.09 0.35 -0.75 4.34 4.05 2di8A14 ARG 12 HB2 0.02 0.04 0.04 -0.04 1.90 1.95 2di8A14 ARG 12 HB3 0.03 -0.02 0.07 -0.04 1.80 1.84 2di8A14 ARG 12 HG2 0.03 -0.17 -0.08 -0.04 1.67 1.40 2di8A14 ARG 12 HG3 0.02 0.07 -0.19 -0.04 1.67 1.52 2di8A14 ARG 12 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 2di8A14 ARG 12 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.19 2di8A14 ARG 13 H -0.02 0.31 -0.41 -0.55 8.46 7.79 2di8A14 ARG 13 HA -0.02 0.06 0.49 -0.75 4.34 4.13 2di8A14 ARG 13 HB2 -0.07 0.02 0.09 -0.04 1.90 1.90 2di8A14 ARG 13 HB3 -0.04 -0.07 -0.19 -0.04 1.80 1.47 2di8A14 ARG 13 HG2 0.01 -0.12 -0.00 -0.04 1.67 1.51 2di8A14 ARG 13 HG3 0.01 0.08 0.09 -0.04 1.67 1.81 2di8A14 ARG 13 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 2di8A14 ARG 13 HD3 0.00 -0.01 -0.09 -0.04 3.22 3.09 2di8A14 ALA 14 H -0.18 0.19 -0.11 -0.55 8.40 7.75 2di8A14 ALA 14 HA -0.23 0.08 0.49 -0.75 4.34 3.92 2di8A14 ALA 14 HB3 -0.40 -0.04 0.03 -0.04 1.41 0.97 2di8A14 LYS 15 H -0.08 0.35 0.39 -0.55 8.42 8.53 2di8A14 LYS 15 HA 0.02 0.26 0.94 -0.75 4.32 4.78 2di8A14 LYS 15 HB2 0.11 -0.10 0.17 -0.04 1.87 2.02 2di8A14 LYS 15 HB3 0.24 -0.06 -0.01 -0.04 1.79 1.91 2di8A14 LYS 15 HG2 0.07 0.08 0.02 -0.04 1.46 1.58 2di8A14 LYS 15 HG3 0.04 0.22 -0.05 -0.04 1.46 1.62 2di8A14 LYS 15 HD2 0.11 -0.10 0.00 -0.04 1.69 1.67 2di8A14 LYS 15 HD3 0.10 -0.01 0.01 -0.04 1.68 1.73 2di8A14 LYS 15 HE2 0.03 0.04 0.01 -0.04 2.99 3.04 2di8A14 LYS 15 HE3 0.03 0.04 0.01 -0.04 2.99 3.04 2di8A14 VAL 16 H 0.06 0.29 0.15 -0.55 8.24 8.19 2di8A14 VAL 16 HA -0.33 0.17 1.01 -0.75 4.13 4.23 2di8A14 VAL 16 HB -0.29 -0.00 -0.04 -0.04 2.12 1.74 2di8A14 VAL 16 HG13 -0.24 0.04 -0.27 -0.04 0.97 0.45 2di8A14 VAL 16 HG23 -0.05 0.01 -0.01 -0.04 0.95 0.86 2di8A14 TYR 17 H -0.55 0.47 0.18 -0.55 8.29 7.84 2di8A14 TYR 17 HA 0.06 0.16 0.82 -0.75 4.56 4.85 2di8A14 TYR 17 HB2 0.05 -0.02 -0.01 -0.04 3.06 3.03 2di8A14 TYR 17 HB3 0.04 0.12 -0.02 -0.04 2.98 3.07 2di8A14 TYR 17 HD2 0.04 0.03 -0.14 -0.04 7.15 7.04 2di8A14 TYR 17 HE2 0.02 -0.00 -0.07 -0.04 6.85 6.75 2di8A14 GLY 18 H 0.15 0.31 0.16 -0.55 8.43 8.51 2di8A14 GLY 18 HA2 0.18 0.10 0.59 -0.51 4.01 4.37 2di8A14 GLY 18 HA3 0.25 0.04 0.51 -0.51 4.01 4.31 2di8A14 ARG 19 H 0.11 0.26 0.25 -0.55 8.46 8.53 2di8A14 ARG 19 HA 0.07 0.06 0.48 -0.75 4.34 4.20 2di8A14 ARG 19 HB2 0.06 0.00 0.17 -0.04 1.90 2.09 2di8A14 ARG 19 HB3 0.06 0.05 0.14 -0.04 1.80 2.00 2di8A14 ARG 19 HG2 0.04 0.05 -0.04 -0.04 1.67 1.68 2di8A14 ARG 19 HG3 0.04 -0.01 0.06 -0.04 1.67 1.72 2di8A14 ARG 19 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 2di8A14 ARG 19 HD3 0.02 0.01 -0.06 -0.04 3.22 3.14 2di8A14 GLY 20 H 0.17 0.11 -0.34 -0.55 8.43 7.82 2di8A14 GLY 20 HA2 0.13 0.33 0.56 -0.51 4.01 4.52 2di8A14 GLY 20 HA3 0.26 -0.03 0.08 -0.51 4.01 3.82 2di8A14 LEU 21 H 0.13 0.18 -0.45 -0.55 8.37 7.69 2di8A14 LEU 21 HA 0.03 0.14 0.52 -0.75 4.35 4.28 2di8A14 LEU 21 HB2 0.05 0.03 0.07 -0.04 1.64 1.74 2di8A14 LEU 21 HB3 0.14 0.04 -0.05 -0.04 1.64 1.73 2di8A14 LEU 21 HG -0.33 -0.12 -0.20 -0.04 1.64 0.94 2di8A14 LEU 21 HD13 -0.22 -0.02 -0.27 -0.04 0.93 0.38 2di8A14 LEU 21 HD23 -1.28 0.02 -0.15 -0.04 0.89 -0.56 2di8A14 SER 22 H 0.08 0.14 -0.06 -0.55 8.46 8.07 2di8A14 SER 22 HA 0.01 0.15 0.67 -0.75 4.49 4.57 2di8A14 SER 22 HB2 0.04 -0.03 0.16 -0.04 3.95 4.08 2di8A14 SER 22 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 2di8A14 GLU 23 H 0.06 0.38 0.14 -0.55 8.60 8.63 2di8A14 GLU 23 HA 0.04 0.18 0.84 -0.75 4.29 4.60 2di8A14 GLU 23 HB2 0.03 -0.05 0.23 -0.04 2.09 2.26 2di8A14 GLU 23 HB3 0.03 -0.01 -0.06 -0.04 1.99 1.90 2di8A14 GLU 23 HG2 0.03 -0.09 0.05 -0.04 2.34 2.29 2di8A14 GLU 23 HG3 0.03 0.08 -0.17 -0.04 2.34 2.25 2di8A14 GLY 24 H 0.04 0.29 0.32 -0.55 8.43 8.52 2di8A14 GLY 24 HA2 0.01 0.02 0.38 -0.51 4.01 3.91 2di8A14 GLY 24 HA3 0.06 0.10 0.35 -0.51 4.01 4.01 2di8A14 ARG 25 H -0.06 0.30 0.19 -0.55 8.46 8.34 2di8A14 ARG 25 HA -0.02 0.08 0.81 -0.75 4.34 4.46 2di8A14 ARG 25 HB2 -0.03 -0.06 -0.08 -0.04 1.90 1.68 2di8A14 ARG 25 HB3 -0.03 0.11 0.06 -0.04 1.80 1.90 2di8A14 ARG 25 HG2 -0.00 0.02 0.22 -0.04 1.67 1.86 2di8A14 ARG 25 HG3 -0.00 -0.02 -0.20 -0.04 1.67 1.42 2di8A14 ARG 25 HD2 0.01 0.07 -0.03 -0.04 3.22 3.23 2di8A14 ARG 25 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.08 2di8A14 THR 26 H -0.06 0.42 0.17 -0.55 8.28 8.26 2di8A14 THR 26 HA -0.29 0.01 0.31 -0.75 4.39 3.66 2di8A14 THR 26 HB -0.55 0.10 -0.18 -0.04 4.32 3.65 2di8A14 THR 26 HG23 -0.13 -0.03 -0.39 -0.04 1.22 0.62 2di8A14 PHE 27 H -0.65 0.46 0.03 -0.55 8.34 7.63 2di8A14 PHE 27 HA -1.00 0.11 0.32 -0.75 4.62 3.31 2di8A14 PHE 27 HB2 -0.05 0.17 -0.04 -0.04 3.15 3.19 2di8A14 PHE 27 HB3 0.12 -0.06 0.20 -0.04 3.06 3.28 2di8A14 PHE 27 HD2 0.12 0.02 -0.06 -0.04 7.28 7.32 2di8A14 PHE 27 HE2 0.07 -0.03 0.02 -0.04 7.38 7.39 2di8A14 PHE 27 HZ 0.05 -0.02 0.04 -0.04 7.32 7.36 2di8A14 GLU 28 H -0.55 0.21 -0.38 -0.55 8.60 7.34 2di8A14 GLU 28 HA -0.06 0.14 0.89 -0.75 4.29 4.51 2di8A14 GLU 28 HB2 -0.06 0.07 -0.23 -0.04 2.09 1.82 2di8A14 GLU 28 HB3 -0.15 0.00 -0.11 -0.04 1.99 1.68 2di8A14 GLU 28 HG2 -0.06 -0.08 -0.14 -0.04 2.34 2.01 2di8A14 GLU 28 HG3 -0.08 0.09 -0.53 -0.04 2.34 1.78 2di8A14 MET 29 H 0.20 0.15 0.05 -0.55 8.47 8.33 2di8A14 MET 29 HA 0.04 0.19 0.46 -0.75 4.52 4.45 2di8A14 MET 29 HB2 0.25 0.00 0.10 -0.04 2.15 2.46 2di8A14 MET 29 HB3 0.05 -0.03 0.13 -0.04 2.03 2.14 2di8A14 MET 29 HG2 0.01 -0.03 -0.09 -0.04 2.63 2.48 2di8A14 MET 29 HG3 -0.01 0.03 -0.17 -0.04 2.56 2.37 2di8A14 MET 29 HE3 0.05 -0.04 -0.40 -0.04 2.10 1.68 2di8A14 SER 30 H -0.56 0.57 0.47 -0.55 8.46 8.40 2di8A14 SER 30 HA -0.13 0.08 0.95 -0.75 4.49 4.63 2di8A14 SER 30 HB2 -1.00 0.04 0.26 -0.04 3.95 3.20 2di8A14 SER 30 HB3 -0.07 -0.09 0.09 -0.04 3.93 3.83 2di8A14 ASP 31 H -0.04 0.17 0.21 -0.55 8.40 8.19 2di8A14 ASP 31 HA -0.19 0.54 1.11 -0.75 4.63 5.33 2di8A14 ASP 31 HB2 -0.11 -0.02 -0.14 -0.04 2.71 2.40 2di8A14 ASP 31 HB3 -0.12 0.02 -0.14 -0.04 2.70 2.42 2di8A14 PHE 32 H -0.58 0.51 0.23 -0.55 8.34 7.94 2di8A14 PHE 32 HA 0.02 0.05 0.86 -0.75 4.62 4.80 2di8A14 PHE 32 HB2 -0.02 0.08 -0.19 -0.04 3.15 2.98 2di8A14 PHE 32 HB3 0.04 -0.16 -0.21 -0.04 3.06 2.69 2di8A14 PHE 32 HD2 0.00 0.03 -0.42 -0.04 7.28 6.85 2di8A14 PHE 32 HE2 0.00 0.02 -0.15 -0.04 7.38 7.21 2di8A14 PHE 32 HZ -0.05 -0.03 -0.14 -0.04 7.32 7.06 2di8A14 ILE 33 H 0.11 0.45 0.30 -0.55 8.25 8.57 2di8A14 ILE 33 HA -0.04 0.10 0.65 -0.75 4.18 4.14 2di8A14 ILE 33 HB 0.02 0.14 0.18 -0.04 1.89 2.19 2di8A14 ILE 33 HG12 0.08 0.00 -0.04 -0.04 1.49 1.49 2di8A14 ILE 33 HG13 0.14 0.01 -0.01 -0.04 1.21 1.31 2di8A14 ILE 33 HG23 -0.15 -0.06 -0.19 -0.04 0.93 0.48 2di8A14 ILE 33 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 2di8A14 VAL 34 H -0.08 0.03 0.06 -0.55 8.24 7.71 2di8A14 VAL 34 HA -0.21 0.29 1.06 -0.75 4.13 4.51 2di8A14 VAL 34 HB -0.03 -0.23 0.28 -0.04 2.12 2.11 2di8A14 VAL 34 HG13 -0.07 0.03 -0.21 -0.04 0.97 0.68 2di8A14 VAL 34 HG23 0.11 0.03 -0.24 -0.04 0.95 0.81 2di8A14 ASP 35 H -0.25 0.61 0.19 -0.55 8.40 8.40 2di8A14 ASP 35 HA 0.00 -0.00 0.56 -0.75 4.63 4.44 2di8A14 ASP 35 HB2 0.23 0.00 0.07 -0.04 2.71 2.97 2di8A14 ASP 35 HB3 0.08 0.08 0.25 -0.04 2.70 3.07 2di8A14 THR 36 H -0.02 0.29 0.23 -0.55 8.28 8.23 2di8A14 THR 36 HA -0.23 0.13 0.79 -0.75 4.39 4.33 2di8A14 THR 36 HB 0.02 0.03 0.15 -0.04 4.32 4.48 2di8A14 THR 36 HG23 -0.27 -0.01 -0.25 -0.04 1.22 0.65 2di8A14 ARG 37 H -0.01 0.03 -0.01 -0.55 8.46 7.91 2di8A14 ARG 37 HA 0.04 0.31 0.83 -0.75 4.34 4.77 2di8A14 ARG 37 HB2 0.02 -0.10 0.13 -0.04 1.90 1.91 2di8A14 ARG 37 HB3 0.03 0.09 0.09 -0.04 1.80 1.97 2di8A14 ARG 37 HG2 0.03 0.25 0.11 -0.04 1.67 2.02 2di8A14 ARG 37 HG3 0.03 0.14 0.01 -0.04 1.67 1.81 2di8A14 ARG 37 HD2 0.04 -0.01 -0.22 -0.04 3.22 2.99 2di8A14 ARG 37 HD3 0.02 -0.34 0.08 -0.04 3.22 2.93 2di8A14 ASP 38 H -0.00 0.05 0.03 -0.55 8.40 7.93 2di8A14 ASP 38 HA 0.02 0.17 0.50 -0.75 4.63 4.57 2di8A14 ASP 38 HB2 -0.00 0.07 -0.03 -0.04 2.71 2.71 2di8A14 ASP 38 HB3 0.01 0.04 0.12 -0.04 2.70 2.82 2di8A14 ALA 39 H -0.04 -0.06 -0.86 -0.55 8.40 6.89 2di8A14 ALA 39 HA -0.04 0.15 0.59 -0.75 4.34 4.28 2di8A14 ALA 39 HB3 -0.38 0.01 -0.15 -0.04 1.41 0.84 2di8A14 GLY 40 H 0.09 0.23 -0.25 -0.55 8.43 7.96 2di8A14 GLY 40 HA2 0.13 0.08 0.17 -0.51 4.01 3.88 2di8A14 GLY 40 HA3 0.19 0.17 0.74 -0.51 4.01 4.60 2di8A14 TYR 41 H 0.27 0.14 -0.30 -0.55 8.29 7.85 2di8A14 TYR 41 HA 0.11 0.25 0.82 -0.75 4.56 4.99 2di8A14 TYR 41 HB2 0.03 0.09 -0.13 -0.04 3.06 3.01 2di8A14 TYR 41 HB3 -0.01 0.13 0.13 -0.04 2.98 3.19 2di8A14 TYR 41 HD2 0.00 0.09 0.03 -0.04 7.15 7.23 2di8A14 TYR 41 HE2 -0.01 0.00 -0.00 -0.04 6.85 6.80 2di8A14 GLY 42 H -1.39 0.19 0.08 -0.55 8.43 6.76 2di8A14 GLY 42 HA2 -0.51 0.01 0.35 -0.51 4.01 3.35 2di8A14 GLY 42 HA3 -0.82 0.17 0.77 -0.51 4.01 3.61 2di8A14 GLY 43 H -0.35 0.12 0.14 -0.55 8.43 7.80 2di8A14 GLY 43 HA2 -0.24 0.12 0.59 -0.51 4.01 3.97 2di8A14 GLY 43 HA3 -0.19 0.06 0.32 -0.51 4.01 3.69 2di8A14 ILE 44 H -0.10 0.17 0.20 -0.55 8.25 7.97 2di8A14 ILE 44 HA -0.04 0.20 0.71 -0.75 4.18 4.30 2di8A14 ILE 44 HB -0.00 -0.05 0.13 -0.04 1.89 1.92 2di8A14 ILE 44 HG12 0.28 0.04 -0.03 -0.04 1.49 1.73 2di8A14 ILE 44 HG13 0.07 0.04 0.02 -0.04 1.21 1.29 2di8A14 ILE 44 HG23 0.02 0.01 -0.18 -0.04 0.93 0.73 2di8A14 ILE 44 HD13 0.08 -0.00 -0.03 -0.04 0.88 0.88 2di8A14 SER 45 H -0.07 0.42 0.16 -0.55 8.46 8.43 2di8A14 SER 45 HA -0.04 0.17 0.92 -0.75 4.49 4.78 2di8A14 SER 45 HB2 -0.09 -0.11 0.09 -0.04 3.95 3.80 2di8A14 SER 45 HB3 -0.06 0.06 -0.04 -0.04 3.93 3.85 2di8A14 LEU 46 H -0.02 0.21 0.12 -0.55 8.37 8.13 2di8A14 LEU 46 HA -0.02 0.39 0.99 -0.75 4.35 4.95 2di8A14 LEU 46 HB2 0.01 0.00 0.01 -0.04 1.64 1.62 2di8A14 LEU 46 HB3 0.04 -0.01 -0.06 -0.04 1.64 1.57 2di8A14 LEU 46 HG -0.00 -0.08 -0.34 -0.04 1.64 1.17 2di8A14 LEU 46 HD13 0.01 0.00 -0.12 -0.04 0.93 0.78 2di8A14 LEU 46 HD23 0.05 0.01 -0.15 -0.04 0.89 0.76 2di8A14 ALA 47 H 0.00 0.26 0.06 -0.55 8.40 8.18 2di8A14 ALA 47 HA 0.01 0.06 0.54 -0.75 4.34 4.20 2di8A14 ALA 47 HB3 0.01 0.04 -0.04 -0.04 1.41 1.39 2di8A14 VAL 48 H 0.01 0.18 0.08 -0.55 8.24 7.96 2di8A14 VAL 48 HA 0.02 0.32 0.76 -0.75 4.13 4.48 2di8A14 VAL 48 HB -0.05 0.03 0.10 -0.04 2.12 2.16 2di8A14 VAL 48 HG13 0.01 0.01 -0.33 -0.04 0.97 0.62 2di8A14 VAL 48 HG23 -0.13 0.00 -0.13 -0.04 0.95 0.65 2di8A14 GLU 49 H 0.04 0.64 0.28 -0.55 8.60 9.01 2di8A14 GLU 49 HA 0.02 0.16 0.97 -0.75 4.29 4.70 2di8A14 GLU 49 HB2 0.01 0.03 0.24 -0.04 2.09 2.33 2di8A14 GLU 49 HB3 -0.01 0.02 0.10 -0.04 1.99 2.06 2di8A14 GLU 49 HG2 0.02 -0.01 -0.27 -0.04 2.34 2.04 2di8A14 GLU 49 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.27 2di8A14 GLY 50 H 0.01 0.26 0.08 -0.55 8.43 8.24 2di8A14 GLY 50 HA2 -0.29 0.38 1.03 -0.51 4.01 4.62 2di8A14 GLY 50 HA3 -0.81 -0.01 0.31 -0.51 4.01 2.99 2di8A14 PRO 51 HA -0.12 0.09 0.40 -0.51 4.44 4.30 2di8A14 PRO 51 HB2 -0.10 0.02 0.01 -0.04 2.28 2.16 2di8A14 PRO 51 HB3 -0.14 0.01 0.09 -0.04 2.02 1.94 2di8A14 PRO 51 HG2 -0.28 0.09 -0.20 -0.04 2.03 1.60 2di8A14 PRO 51 HG3 -0.26 0.02 -0.22 -0.04 2.03 1.52 2di8A14 PRO 51 HD2 -1.66 0.08 0.01 -0.04 3.68 2.07 2di8A14 PRO 51 HD3 -0.53 0.18 0.09 -0.04 3.65 3.35 2di8A14 SER 52 H -0.11 0.10 -0.69 -0.55 8.46 7.22 2di8A14 SER 52 HA 0.03 0.11 0.44 -0.75 4.49 4.32 2di8A14 SER 52 HB2 0.04 0.11 -0.34 -0.04 3.95 3.71 2di8A14 SER 52 HB3 0.14 -0.09 -0.11 -0.04 3.93 3.82 2di8A14 LYS 53 H 0.07 0.13 0.12 -0.55 8.42 8.18 2di8A14 LYS 53 HA 0.08 0.13 0.59 -0.75 4.32 4.37 2di8A14 LYS 53 HB2 0.05 0.02 0.09 -0.04 1.87 1.99 2di8A14 LYS 53 HB3 0.06 -0.01 0.09 -0.04 1.79 1.89 2di8A14 LYS 53 HG2 0.05 -0.01 -0.07 -0.04 1.46 1.39 2di8A14 LYS 53 HG3 0.06 -0.01 -0.16 -0.04 1.46 1.31 2di8A14 LYS 53 HD2 0.04 0.02 -0.02 -0.04 1.69 1.69 2di8A14 LYS 53 HD3 0.04 0.04 0.03 -0.04 1.68 1.75 2di8A14 LYS 53 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 2di8A14 LYS 53 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2di8A14 VAL 54 H 0.07 0.24 0.12 -0.55 8.24 8.12 2di8A14 VAL 54 HA 0.10 0.19 0.86 -0.75 4.13 4.53 2di8A14 VAL 54 HB 0.07 0.02 -0.15 -0.04 2.12 2.03 2di8A14 VAL 54 HG13 -0.08 0.05 -0.25 -0.04 0.97 0.65 2di8A14 VAL 54 HG23 -0.07 0.00 0.02 -0.04 0.95 0.86 2di8A14 ASP 55 H 0.12 0.16 0.09 -0.55 8.40 8.22 2di8A14 ASP 55 HA 0.06 0.04 0.36 -0.75 4.63 4.33 2di8A14 ASP 55 HB2 0.08 0.03 0.13 -0.04 2.71 2.91 2di8A14 ASP 55 HB3 0.08 -0.02 -0.01 -0.04 2.70 2.71 2di8A14 ILE 56 H 0.04 0.12 0.15 -0.55 8.25 8.02 2di8A14 ILE 56 HA 0.06 0.46 0.98 -0.75 4.18 4.93 2di8A14 ILE 56 HB 0.02 -0.04 0.15 -0.04 1.89 1.97 2di8A14 ILE 56 HG12 0.05 0.12 -0.18 -0.04 1.49 1.45 2di8A14 ILE 56 HG13 0.04 0.10 -0.24 -0.04 1.21 1.07 2di8A14 ILE 56 HG23 0.01 -0.01 -0.20 -0.04 0.93 0.68 2di8A14 ILE 56 HD13 0.01 -0.04 -0.10 -0.04 0.88 0.72 2di8A14 GLN 57 H 0.00 0.70 0.29 -0.55 8.47 8.91 2di8A14 GLN 57 HA -0.01 0.15 0.99 -0.75 4.36 4.73 2di8A14 GLN 57 HB2 -0.02 -0.00 0.12 -0.04 2.15 2.21 2di8A14 GLN 57 HB3 -0.03 0.05 -0.02 -0.04 2.02 1.97 2di8A14 GLN 57 HG2 -0.01 0.05 -0.00 -0.04 2.40 2.40 2di8A14 GLN 57 HG3 -0.00 -0.05 -0.13 -0.04 2.39 2.17 2di8A14 GLN 57 HE21 -0.02 -0.02 -0.07 -0.04 6.97 6.82 2di8A14 GLN 57 HE22 -0.03 0.00 -0.05 -0.04 7.69 7.57 2di8A14 THR 58 H -0.02 0.20 0.20 -0.55 8.28 8.11 2di8A14 THR 58 HA -0.06 0.30 0.86 -0.75 4.39 4.73 2di8A14 THR 58 HB -0.03 -0.04 -0.06 -0.04 4.32 4.15 2di8A14 THR 58 HG23 -0.04 0.01 -0.27 -0.04 1.22 0.88 2di8A14 GLU 59 H -0.04 0.16 0.12 -0.55 8.60 8.29 2di8A14 GLU 59 HA -0.01 0.08 0.59 -0.75 4.29 4.19 2di8A14 GLU 59 HB2 -0.02 0.14 -0.11 -0.04 2.09 2.06 2di8A14 GLU 59 HB3 -0.03 -0.04 -0.08 -0.04 1.99 1.81 2di8A14 GLU 59 HG2 -0.01 0.11 -0.40 -0.04 2.34 2.00 2di8A14 GLU 59 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.33 2di8A14 ASP 60 H -0.00 0.15 0.14 -0.55 8.40 8.14 2di8A14 ASP 60 HA 0.01 0.17 0.66 -0.75 4.63 4.70 2di8A14 ASP 60 HB2 0.02 0.00 0.09 -0.04 2.71 2.78 2di8A14 ASP 60 HB3 0.01 -0.04 0.19 -0.04 2.70 2.83 2di8A14 LEU 61 H 0.01 0.44 0.37 -0.55 8.37 8.63 2di8A14 LEU 61 HA 0.00 0.21 0.67 -0.75 4.35 4.49 2di8A14 LEU 61 HB2 0.01 -0.17 0.17 -0.04 1.64 1.61 2di8A14 LEU 61 HB3 0.01 -0.17 0.22 -0.04 1.64 1.67 2di8A14 LEU 61 HG -0.01 0.16 0.01 -0.04 1.64 1.76 2di8A14 LEU 61 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.83 2di8A14 LEU 61 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 2di8A14 GLU 62 H 0.01 0.13 0.19 -0.55 8.60 8.39 2di8A14 GLU 62 HA 0.01 0.21 0.52 -0.75 4.29 4.28 2di8A14 GLU 62 HB2 0.01 -0.07 0.17 -0.04 2.09 2.17 2di8A14 GLU 62 HB3 0.01 0.07 -0.00 -0.04 1.99 2.03 2di8A14 GLU 62 HG2 0.01 0.07 0.05 -0.04 2.34 2.42 2di8A14 GLU 62 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 2di8A14 ASP 63 H 0.02 -0.00 0.01 -0.55 8.40 7.89 2di8A14 ASP 63 HA 0.02 0.16 0.41 -0.75 4.63 4.46 2di8A14 ASP 63 HB2 0.04 -0.10 -0.02 -0.04 2.71 2.59 2di8A14 ASP 63 HB3 0.04 0.06 0.05 -0.04 2.70 2.81 2di8A14 GLY 64 H 0.02 -0.08 -0.65 -0.55 8.43 7.18 2di8A14 GLY 64 HA2 0.03 0.13 0.21 -0.51 4.01 3.87 2di8A14 GLY 64 HA3 0.04 0.22 0.77 -0.51 4.01 4.53 2di8A14 THR 65 H 0.02 -0.13 0.07 -0.55 8.28 7.69 2di8A14 THR 65 HA 0.01 0.35 1.00 -0.75 4.39 5.00 2di8A14 THR 65 HB -0.02 -0.08 0.09 -0.04 4.32 4.26 2di8A14 THR 65 HG23 0.04 -0.01 -0.33 -0.04 1.22 0.88 2di8A14 CYS 66 H -0.02 0.30 0.25 -0.55 8.50 8.48 2di8A14 CYS 66 HA -0.02 0.31 1.03 -0.75 4.58 5.14 2di8A14 CYS 66 HB2 -0.00 0.02 0.12 -0.04 2.97 3.07 2di8A14 CYS 66 HB3 -0.03 0.00 -0.04 -0.04 2.97 2.86 2di8A14 LYS 67 H -0.06 0.34 0.16 -0.55 8.42 8.31 2di8A14 LYS 67 HA -0.16 0.39 0.83 -0.75 4.32 4.63 2di8A14 LYS 67 HB2 -0.05 -0.08 0.01 -0.04 1.87 1.70 2di8A14 LYS 67 HB3 -0.07 0.01 0.18 -0.04 1.79 1.88 2di8A14 LYS 67 HG2 -0.15 0.06 -0.38 -0.04 1.46 0.95 2di8A14 LYS 67 HG3 -0.08 -0.05 -0.19 -0.04 1.46 1.10 2di8A14 LYS 67 HD2 -0.05 0.00 -0.04 -0.04 1.69 1.56 2di8A14 LYS 67 HD3 -0.06 0.01 -0.12 -0.04 1.68 1.47 2di8A14 LYS 67 HE2 -0.02 -0.04 -0.07 -0.04 2.99 2.82 2di8A14 LYS 67 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 2di8A14 VAL 68 H -0.53 0.39 0.25 -0.55 8.24 7.81 2di8A14 VAL 68 HA -0.21 0.20 0.58 -0.75 4.13 3.95 2di8A14 VAL 68 HB -1.34 -0.03 0.08 -0.04 2.12 0.79 2di8A14 VAL 68 HG13 -0.04 -0.00 -0.20 -0.04 0.97 0.68 2di8A14 VAL 68 HG23 -0.07 0.02 -0.09 -0.04 0.95 0.77 2di8A14 SER 69 H -0.11 0.50 0.37 -0.55 8.46 8.67 2di8A14 SER 69 HA -0.13 0.28 0.99 -0.75 4.49 4.88 2di8A14 SER 69 HB2 -0.05 -0.05 0.09 -0.04 3.95 3.90 2di8A14 SER 69 HB3 -0.06 -0.02 -0.08 -0.04 3.93 3.73 2di8A14 TYR 70 H -0.19 0.44 0.22 -0.55 8.29 8.21 2di8A14 TYR 70 HA 0.02 0.23 0.70 -0.75 4.56 4.76 2di8A14 TYR 70 HB2 -0.03 0.03 -0.05 -0.04 3.06 2.97 2di8A14 TYR 70 HB3 -0.01 -0.05 -0.23 -0.04 2.98 2.64 2di8A14 TYR 70 HD2 -0.07 -0.05 -0.26 -0.04 7.15 6.73 2di8A14 TYR 70 HE2 -0.12 -0.02 -0.08 -0.04 6.85 6.60 2di8A14 PHE 71 H 0.24 0.17 0.04 -0.55 8.34 8.24 2di8A14 PHE 71 HA -0.12 0.26 0.85 -0.75 4.62 4.85 2di8A14 PHE 71 HB2 -0.01 -0.04 -0.11 -0.04 3.15 2.95 2di8A14 PHE 71 HB3 0.04 -0.03 0.13 -0.04 3.06 3.15 2di8A14 PHE 71 HD2 0.04 -0.04 -0.16 -0.04 7.28 7.09 2di8A14 PHE 71 HE2 0.17 -0.06 -0.07 -0.04 7.38 7.38 2di8A14 PHE 71 HZ 0.11 0.16 0.01 -0.04 7.32 7.56 2di8A14 PRO 72 HA -0.11 0.07 0.39 -0.51 4.44 4.27 2di8A14 PRO 72 HB2 -0.21 -0.01 -0.15 -0.04 2.28 1.87 2di8A14 PRO 72 HB3 -0.37 0.05 -0.01 -0.04 2.02 1.65 2di8A14 PRO 72 HG2 -0.35 -0.13 0.24 -0.04 2.03 1.75 2di8A14 PRO 72 HG3 -0.12 0.10 0.10 -0.04 2.03 2.07 2di8A14 PRO 72 HD2 -0.57 0.13 0.15 -0.04 3.68 3.36 2di8A14 PRO 72 HD3 -0.35 0.18 -0.04 -0.04 3.65 3.40 2di8A14 THR 73 H -0.05 0.05 0.14 -0.55 8.28 7.88 2di8A14 THR 73 HA -0.91 0.16 0.92 -0.75 4.39 3.80 2di8A14 THR 73 HB 0.04 0.01 0.04 -0.04 4.32 4.37 2di8A14 THR 73 HG23 0.23 0.05 -0.10 -0.04 1.22 1.36 2di8A14 VAL 74 H 0.03 -0.06 0.07 -0.55 8.24 7.73 2di8A14 VAL 74 HA -0.08 0.27 0.93 -0.75 4.13 4.50 2di8A14 VAL 74 HB 0.03 -0.11 -0.10 -0.04 2.12 1.91 2di8A14 VAL 74 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.76 2di8A14 VAL 74 HG23 0.01 0.02 -0.16 -0.04 0.95 0.78 2di8A14 PRO 75 HA 0.05 0.02 0.26 -0.51 4.44 4.25 2di8A14 PRO 75 HB2 -0.00 0.07 -0.05 -0.04 2.28 2.26 2di8A14 PRO 75 HB3 -0.01 -0.03 -0.17 -0.04 2.02 1.76 2di8A14 PRO 75 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 2di8A14 PRO 75 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 2di8A14 PRO 75 HD2 -0.03 0.10 0.22 -0.04 3.68 3.93 2di8A14 PRO 75 HD3 -0.08 0.19 0.10 -0.04 3.65 3.81 2di8A14 GLY 76 H 0.07 0.24 0.20 -0.55 8.43 8.39 2di8A14 GLY 76 HA2 -0.03 0.04 0.31 -0.51 4.01 3.82 2di8A14 GLY 76 HA3 -0.11 0.07 0.56 -0.51 4.01 4.02 2di8A14 VAL 77 H -0.17 0.19 0.13 -0.55 8.24 7.84 2di8A14 VAL 77 HA 0.01 0.33 1.05 -0.75 4.13 4.77 2di8A14 VAL 77 HB -0.07 -0.03 0.13 -0.04 2.12 2.11 2di8A14 VAL 77 HG13 -0.02 0.01 -0.21 -0.04 0.97 0.70 2di8A14 VAL 77 HG23 -0.02 0.02 -0.18 -0.04 0.95 0.73 2di8A14 TYR 78 H 0.16 0.59 0.20 -0.55 8.29 8.69 2di8A14 TYR 78 HA -0.04 0.14 0.76 -0.75 4.56 4.67 2di8A14 TYR 78 HB2 -0.08 0.08 0.07 -0.04 3.06 3.10 2di8A14 TYR 78 HB3 -0.14 -0.03 -0.18 -0.04 2.98 2.58 2di8A14 TYR 78 HD2 -0.06 0.03 -0.20 -0.04 7.15 6.88 2di8A14 TYR 78 HE2 -0.04 0.16 -0.13 -0.04 6.85 6.80 2di8A14 ILE 79 H 0.02 0.54 0.04 -0.55 8.25 8.30 2di8A14 ILE 79 HA 0.05 0.22 0.67 -0.75 4.18 4.36 2di8A14 ILE 79 HB 0.02 -0.05 0.31 -0.04 1.89 2.12 2di8A14 ILE 79 HG12 -0.02 0.19 0.09 -0.04 1.49 1.71 2di8A14 ILE 79 HG13 -0.01 -0.02 0.04 -0.04 1.21 1.17 2di8A14 ILE 79 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.76 2di8A14 ILE 79 HD13 -0.00 0.00 -0.18 -0.04 0.88 0.66 2di8A14 VAL 80 H 0.08 0.83 0.31 -0.55 8.24 8.91 2di8A14 VAL 80 HA 0.01 0.04 0.56 -0.75 4.13 3.98 2di8A14 VAL 80 HB 0.01 0.06 0.23 -0.04 2.12 2.38 2di8A14 VAL 80 HG13 -0.13 -0.03 -0.20 -0.04 0.97 0.56 2di8A14 VAL 80 HG23 -0.04 0.01 -0.12 -0.04 0.95 0.76 2di8A14 SER 81 H 0.03 0.59 0.18 -0.55 8.46 8.72 2di8A14 SER 81 HA 0.15 -0.00 0.60 -0.75 4.49 4.48 2di8A14 SER 81 HB2 0.06 0.25 0.28 -0.04 3.95 4.50 2di8A14 SER 81 HB3 0.13 -0.02 0.04 -0.04 3.93 4.04 2di8A14 THR 82 H -0.04 0.23 0.20 -0.55 8.28 8.12 2di8A14 THR 82 HA -0.12 0.16 0.79 -0.75 4.39 4.47 2di8A14 THR 82 HB -0.31 -0.04 0.10 -0.04 4.32 4.04 2di8A14 THR 82 HG23 -0.15 0.01 -0.15 -0.04 1.22 0.89 2di8A14 LYS 83 H -0.14 0.51 0.23 -0.55 8.42 8.47 2di8A14 LYS 83 HA -0.23 0.23 0.94 -0.75 4.32 4.50 2di8A14 LYS 83 HB2 -0.21 0.18 0.11 -0.04 1.87 1.90 2di8A14 LYS 83 HB3 -0.16 -0.14 -0.10 -0.04 1.79 1.35 2di8A14 LYS 83 HG2 -0.83 -0.00 -0.33 -0.04 1.46 0.26 2di8A14 LYS 83 HG3 -1.12 0.05 -0.30 -0.04 1.46 0.04 2di8A14 LYS 83 HD2 -0.09 -0.11 -0.17 -0.04 1.69 1.28 2di8A14 LYS 83 HD3 0.07 0.02 -0.19 -0.04 1.68 1.54 2di8A14 LYS 83 HE2 0.18 0.03 -0.12 -0.04 2.99 3.04 2di8A14 LYS 83 HE3 -0.08 0.04 -0.10 -0.04 2.99 2.80 2di8A14 PHE 84 H 0.03 0.78 0.16 -0.55 8.34 8.76 2di8A14 PHE 84 HA -0.09 0.11 0.61 -0.75 4.62 4.49 2di8A14 PHE 84 HB2 -0.07 0.06 -0.23 -0.04 3.15 2.87 2di8A14 PHE 84 HB3 -0.06 0.03 -0.01 -0.04 3.06 2.98 2di8A14 PHE 84 HD2 -0.05 -0.04 -0.25 -0.04 7.28 6.90 2di8A14 PHE 84 HE2 -0.03 -0.05 -0.35 -0.04 7.38 6.92 2di8A14 PHE 84 HZ 0.01 -0.04 -0.57 -0.04 7.32 6.68 2di8A14 ALA 85 H -0.42 0.40 -0.09 -0.55 8.40 7.75 2di8A14 ALA 85 HA -0.33 -0.06 0.34 -0.75 4.34 3.53 2di8A14 ALA 85 HB3 -0.43 0.09 0.08 -0.04 1.41 1.12 2di8A14 ASP 86 H -0.13 0.09 -0.09 -0.55 8.40 7.72 2di8A14 ASP 86 HA -0.04 -0.00 0.23 -0.75 4.63 4.06 2di8A14 ASP 86 HB2 -0.04 0.28 0.05 -0.04 2.71 2.96 2di8A14 ASP 86 HB3 -0.01 -0.00 0.19 -0.04 2.70 2.84 2di8A14 GLU 87 H -0.02 -0.06 -0.42 -0.55 8.60 7.55 2di8A14 GLU 87 HA 0.07 0.10 0.59 -0.75 4.29 4.31 2di8A14 GLU 87 HB2 0.08 0.14 -0.12 -0.04 2.09 2.15 2di8A14 GLU 87 HB3 0.09 -0.01 -0.09 -0.04 1.99 1.94 2di8A14 GLU 87 HG2 0.05 -0.02 0.12 -0.04 2.34 2.45 2di8A14 GLU 87 HG3 0.03 0.24 -0.28 -0.04 2.34 2.29 2di8A14 HIS 88 H 0.20 0.16 0.08 -0.55 8.41 8.31 2di8A14 HIS 88 HA 0.03 0.12 0.69 -0.75 4.63 4.72 2di8A14 HIS 88 HB2 0.03 -0.03 0.13 -0.04 3.26 3.36 2di8A14 HIS 88 HB3 0.04 0.11 -0.00 -0.04 3.20 3.30 2di8A14 HIS 88 HD2 0.01 -0.03 -0.10 -0.04 6.97 6.81 2di8A14 HIS 88 HE1 0.01 -0.05 -0.10 -0.04 7.75 7.57 2di8A14 VAL 89 H 0.01 0.44 0.29 -0.55 8.24 8.43 2di8A14 VAL 89 HA 0.04 0.09 0.22 -0.75 4.13 3.73 2di8A14 VAL 89 HB 0.06 0.14 -0.09 -0.04 2.12 2.19 2di8A14 VAL 89 HG13 -0.09 0.01 -0.10 -0.04 0.97 0.75 2di8A14 VAL 89 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.87 2di8A14 PRO 90 HA 0.07 0.04 0.46 -0.51 4.44 4.50 2di8A14 PRO 90 HB2 0.04 0.01 0.20 -0.04 2.28 2.49 2di8A14 PRO 90 HB3 0.04 -0.05 0.14 -0.04 2.02 2.11 2di8A14 PRO 90 HG2 0.06 -0.00 0.16 -0.04 2.03 2.21 2di8A14 PRO 90 HG3 0.03 0.23 0.19 -0.04 2.03 2.44 2di8A14 PRO 90 HD2 0.04 0.16 0.13 -0.04 3.68 3.97 2di8A14 PRO 90 HD3 0.03 0.06 -0.21 -0.04 3.65 3.50 2di8A14 GLY 91 H 0.09 0.27 0.35 -0.55 8.43 8.60 2di8A14 GLY 91 HA2 0.00 -0.02 0.30 -0.51 4.01 3.78 2di8A14 GLY 91 HA3 0.01 0.16 0.78 -0.51 4.01 4.45 2di8A14 SER 92 H 0.18 0.25 0.08 -0.55 8.46 8.43 2di8A14 SER 92 HA 0.38 0.17 0.31 -0.75 4.49 4.60 2di8A14 SER 92 HB2 0.27 0.15 0.05 -0.04 3.95 4.38 2di8A14 SER 92 HB3 0.33 -0.06 0.04 -0.04 3.93 4.20 2di8A14 PRO 93 HA 0.23 0.02 0.32 -0.51 4.44 4.50 2di8A14 PRO 93 HB2 0.08 0.00 -0.13 -0.04 2.28 2.20 2di8A14 PRO 93 HB3 0.07 -0.00 -0.00 -0.04 2.02 2.05 2di8A14 PRO 93 HG2 0.01 0.03 -0.07 -0.04 2.03 1.97 2di8A14 PRO 93 HG3 -0.01 0.02 0.01 -0.04 2.03 2.02 2di8A14 PRO 93 HD2 -0.01 0.13 0.26 -0.04 3.68 4.02 2di8A14 PRO 93 HD3 -0.05 0.05 0.17 -0.04 3.65 3.77 2di8A14 PHE 94 H 0.26 0.28 0.07 -0.55 8.34 8.39 2di8A14 PHE 94 HA -0.03 0.26 0.97 -0.75 4.62 5.06 2di8A14 PHE 94 HB2 -0.08 0.09 0.27 -0.04 3.15 3.40 2di8A14 PHE 94 HB3 -0.09 0.08 0.03 -0.04 3.06 3.04 2di8A14 PHE 94 HD2 -0.09 -0.11 -0.30 -0.04 7.28 6.73 2di8A14 PHE 94 HE2 -0.07 -0.04 -0.28 -0.04 7.38 6.95 2di8A14 PHE 94 HZ -0.05 0.02 -0.13 -0.04 7.32 7.12 2di8A14 THR 95 H -0.05 0.26 0.09 -0.55 8.28 8.03 2di8A14 THR 95 HA 0.03 0.09 0.63 -0.75 4.39 4.40 2di8A14 THR 95 HB -0.03 0.02 0.16 -0.04 4.32 4.43 2di8A14 THR 95 HG23 -0.01 -0.01 -0.20 -0.04 1.22 0.97 2di8A14 VAL 96 H 0.07 0.52 0.29 -0.55 8.24 8.56 2di8A14 VAL 96 HA 0.05 0.27 0.76 -0.75 4.13 4.45 2di8A14 VAL 96 HB 0.10 -0.11 0.09 -0.04 2.12 2.16 2di8A14 VAL 96 HG13 0.12 0.01 -0.45 -0.04 0.97 0.61 2di8A14 VAL 96 HG23 0.08 0.10 -0.09 -0.04 0.95 1.00 2di8A14 LYS 97 H 0.04 0.32 0.11 -0.55 8.42 8.34 2di8A14 LYS 97 HA 0.05 0.18 0.81 -0.75 4.32 4.61 2di8A14 LYS 97 HB2 0.02 0.05 0.20 -0.04 1.87 2.11 2di8A14 LYS 97 HB3 0.02 -0.04 -0.03 -0.04 1.79 1.70 2di8A14 LYS 97 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 2di8A14 LYS 97 HG3 0.01 0.02 -0.10 -0.04 1.46 1.35 2di8A14 LYS 97 HD2 0.00 0.01 0.02 -0.04 1.69 1.69 2di8A14 LYS 97 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.58 2di8A14 LYS 97 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2di8A14 LYS 97 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 2di8A14 ILE 98 H 0.09 0.61 0.28 -0.55 8.25 8.68 2di8A14 ILE 98 HA 0.05 0.24 0.60 -0.75 4.18 4.32 2di8A14 ILE 98 HB 0.18 -0.22 0.07 -0.04 1.89 1.88 2di8A14 ILE 98 HG12 0.27 0.08 -0.30 -0.04 1.49 1.50 2di8A14 ILE 98 HG13 0.07 -0.02 -0.21 -0.04 1.21 1.02 2di8A14 ILE 98 HG23 0.01 0.07 -0.54 -0.04 0.93 0.43 2di8A14 ILE 98 HD13 0.09 0.03 -0.38 -0.04 0.88 0.58 2di8A14 SER 99 H 0.02 0.56 0.28 -0.55 8.46 8.77 2di8A14 SER 99 HA 0.01 0.13 0.72 -0.75 4.49 4.59 2di8A14 SER 99 HB2 0.01 0.04 0.17 -0.04 3.95 4.13 2di8A14 SER 99 HB3 0.01 -0.05 0.06 -0.04 3.93 3.90 2di8A14 GLY 100 H 0.01 0.19 0.08 -0.55 8.43 8.16 2di8A14 GLY 100 HA2 0.00 0.18 0.91 -0.51 4.01 4.60 2di8A14 GLY 100 HA3 0.01 0.05 0.37 -0.51 4.01 3.92 2di8A14 GLU 101 H 0.02 0.14 -0.25 -0.55 8.60 7.96 2di8A14 GLU 101 HA 0.02 0.17 0.79 -0.75 4.29 4.52 2di8A14 GLU 101 HB2 0.02 0.00 0.06 -0.04 2.09 2.13 2di8A14 GLU 101 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 2di8A14 GLU 101 HG2 0.01 -0.07 -0.08 -0.04 2.34 2.17 2di8A14 GLU 101 HG3 0.02 0.11 -0.37 -0.04 2.34 2.05 2di8A14 GLY 102 H 0.02 0.09 0.11 -0.55 8.43 8.10 2di8A14 GLY 102 HA2 0.03 -0.02 0.35 -0.51 4.01 3.86 2di8A14 GLY 102 HA3 0.02 0.01 0.36 -0.51 4.01 3.89 2di8A14 ARG 103 H 0.05 0.04 0.17 -0.55 8.46 8.16 2di8A14 ARG 103 HA 0.04 0.04 0.30 -0.75 4.34 3.96 2di8A14 ARG 103 HB2 0.05 -0.03 0.09 -0.04 1.90 1.96 2di8A14 ARG 103 HB3 0.07 0.06 0.12 -0.04 1.80 2.00 2di8A14 ARG 103 HG2 0.03 0.01 -0.04 -0.04 1.67 1.63 2di8A14 ARG 103 HG3 0.03 -0.12 -0.10 -0.04 1.67 1.44 2di8A14 ARG 103 HD2 0.02 0.01 -0.98 -0.04 3.22 2.23 2di8A14 ARG 103 HD3 0.03 -0.02 -0.18 -0.04 3.22 3.01 2di8A14 VAL 104 H 0.03 0.09 0.09 -0.55 8.24 7.89 2di8A14 VAL 104 HA 0.02 -0.04 0.34 -0.75 4.13 3.70 2di8A14 VAL 104 HB 0.02 0.02 0.11 -0.04 2.12 2.22 2di8A14 VAL 104 HG13 0.01 -0.00 -0.25 -0.04 0.97 0.69 2di8A14 VAL 104 HG23 0.02 -0.01 0.06 -0.04 0.95 0.98 2di8A14 LYS 105 H 0.01 0.09 0.23 -0.55 8.42 8.20 2di8A14 LYS 105 HA 0.01 0.14 0.55 -0.75 4.32 4.27 2di8A14 LYS 105 HB2 0.01 0.11 0.07 -0.04 1.87 2.03 2di8A14 LYS 105 HB3 0.01 -0.09 0.14 -0.04 1.79 1.81 2di8A14 LYS 105 HG2 0.01 -0.04 -0.21 -0.04 1.46 1.18 2di8A14 LYS 105 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 2di8A14 LYS 105 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 2di8A14 LYS 105 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.59 2di8A14 LYS 105 HE2 0.01 0.05 -0.01 -0.04 2.99 3.01 2di8A14 LYS 105 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2di8A14 SER 106 H 0.01 0.04 0.02 -0.55 8.46 7.99 2di8A14 SER 106 HA 0.01 0.05 0.43 -0.75 4.49 4.23 2di8A14 SER 106 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 2di8A14 SER 106 HB3 0.01 -0.02 0.19 -0.04 3.93 4.06 2di8A14 GLY 107 H 0.01 0.40 0.18 -0.55 8.43 8.47 2di8A14 GLY 107 HA2 0.01 0.03 0.40 -0.51 4.01 3.94 2di8A14 GLY 107 HA3 0.01 0.01 0.27 -0.51 4.01 3.79 2di8A14 PRO 108 HA 0.00 0.08 0.43 -0.51 4.44 4.44 2di8A14 PRO 108 HB2 0.00 0.01 -0.07 -0.04 2.28 2.18 2di8A14 PRO 108 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2di8A14 PRO 108 HG2 0.00 0.05 -0.10 -0.04 2.03 1.94 2di8A14 PRO 108 HG3 0.00 0.03 -0.00 -0.04 2.03 2.02 2di8A14 PRO 108 HD2 0.00 0.13 0.07 -0.04 3.68 3.84 2di8A14 PRO 108 HD3 0.00 0.05 0.10 -0.04 3.65 3.77 2di8A14 SER 109 H 0.00 0.02 0.11 -0.55 8.46 8.04 2di8A14 SER 109 HA 0.00 0.25 0.88 -0.75 4.49 4.86 2di8A14 SER 109 HB2 -0.00 -0.07 0.12 -0.04 3.95 3.96 2di8A14 SER 109 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.87 2di8A14 SER 110 H -0.00 0.06 0.14 -0.55 8.46 8.11 2di8A14 SER 110 HA -0.00 0.05 0.49 -0.75 4.49 4.28 2di8A14 SER 110 HB2 -0.00 0.02 0.13 -0.04 3.95 4.05 2di8A14 SER 110 HB3 -0.00 -0.02 0.22 -0.04 3.93 4.09 2di8A14 GLY 111 H -0.00 0.21 0.20 -0.55 8.43 8.30 2di8A14 GLY 111 HA2 0.00 0.20 0.63 -0.51 4.01 4.34 2di8A14 GLY 111 HA3 0.00 0.08 0.07 -0.51 4.01 3.65