============================================================================= 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 2.611 7.419 -14.431 -99.200 -91.000 PHE 27 1.000 1.564 -18.513 -7.124 -99.200 -91.000 PHE 32 1.000 4.935 0.544 -8.154 -99.200 -91.000 TYR 41 0.840 19.414 14.379 -5.905 -99.200 -91.000 TYR 70 0.840 3.610 -6.356 -6.591 -99.200 -91.000 PHE 71 1.000 5.187 -14.095 -9.873 -99.200 -91.000 TYR 78 0.840 1.056 -8.918 -1.196 -99.200 -91.000 PHE 84 1.000 11.384 12.311 -4.700 -99.200 -91.000 HIS 88 0.900 5.514 6.752 3.539 -99.200 -91.000 PHE 94 1.000 0.153 4.616 -3.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2di8A13 GLY 1 HA2 0.00 -0.01 0.12 -0.51 4.01 3.61 2di8A13 GLY 1 HA3 -0.03 -0.07 0.15 -0.51 4.01 3.55 2di8A13 SER 2 H -0.02 0.06 0.07 -0.55 8.46 8.03 2di8A13 SER 2 HA -0.02 0.12 0.67 -0.75 4.49 4.51 2di8A13 SER 2 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.91 2di8A13 SER 2 HB3 -0.01 0.07 0.00 -0.04 3.93 3.95 2di8A13 SER 3 H -0.02 0.15 0.18 -0.55 8.46 8.22 2di8A13 SER 3 HA -0.04 0.05 0.46 -0.75 4.49 4.21 2di8A13 SER 3 HB2 -0.02 -0.02 0.19 -0.04 3.95 4.06 2di8A13 SER 3 HB3 -0.02 0.02 0.01 -0.04 3.93 3.90 2di8A13 GLY 4 H -0.04 0.22 0.15 -0.55 8.43 8.22 2di8A13 GLY 4 HA2 -0.02 -0.00 0.37 -0.51 4.01 3.84 2di8A13 GLY 4 HA3 -0.02 0.16 0.78 -0.51 4.01 4.43 2di8A13 SER 5 H -0.03 0.23 -0.06 -0.55 8.46 8.05 2di8A13 SER 5 HA -0.02 0.13 0.47 -0.75 4.49 4.31 2di8A13 SER 5 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.92 2di8A13 SER 5 HB3 -0.02 0.04 0.06 -0.04 3.93 3.97 2di8A13 SER 6 H -0.02 0.15 0.02 -0.55 8.46 8.06 2di8A13 SER 6 HA -0.04 0.20 0.76 -0.75 4.49 4.66 2di8A13 SER 6 HB2 -0.00 0.01 0.17 -0.04 3.95 4.08 2di8A13 SER 6 HB3 0.00 0.01 0.16 -0.04 3.93 4.06 2di8A13 GLY 7 H -0.10 0.23 -0.50 -0.55 8.43 7.51 2di8A13 GLY 7 HA2 -0.21 0.01 0.31 -0.51 4.01 3.61 2di8A13 GLY 7 HA3 -0.18 0.03 0.27 -0.51 4.01 3.62 2di8A13 ILE 8 H 0.03 0.08 0.06 -0.55 8.25 7.87 2di8A13 ILE 8 HA 0.02 0.25 0.88 -0.75 4.18 4.58 2di8A13 ILE 8 HB 0.02 0.07 0.14 -0.04 1.89 2.08 2di8A13 ILE 8 HG12 0.01 -0.09 0.00 -0.04 1.49 1.38 2di8A13 ILE 8 HG13 0.05 0.01 -0.11 -0.04 1.21 1.11 2di8A13 ILE 8 HG23 0.00 -0.03 -0.19 -0.04 0.93 0.68 2di8A13 ILE 8 HD13 0.03 0.01 -0.04 -0.04 0.88 0.84 2di8A13 GLY 9 H -0.01 0.22 0.26 -0.55 8.43 8.35 2di8A13 GLY 9 HA2 0.18 0.04 0.73 -0.51 4.01 4.45 2di8A13 GLY 9 HA3 0.16 0.20 0.27 -0.51 4.01 4.14 2di8A13 ASP 10 H 0.37 0.24 -0.13 -0.55 8.40 8.32 2di8A13 ASP 10 HA 0.14 0.18 1.00 -0.75 4.63 5.20 2di8A13 ASP 10 HB2 0.10 0.29 0.22 -0.04 2.71 3.28 2di8A13 ASP 10 HB3 0.07 -0.14 0.10 -0.04 2.70 2.69 2di8A13 ALA 11 H 0.21 0.31 0.03 -0.55 8.40 8.40 2di8A13 ALA 11 HA 0.18 0.04 0.33 -0.75 4.34 4.14 2di8A13 ALA 11 HB3 0.15 0.07 -0.12 -0.04 1.41 1.48 2di8A13 ARG 12 H 0.08 0.05 -0.23 -0.55 8.46 7.80 2di8A13 ARG 12 HA 0.05 0.10 0.38 -0.75 4.34 4.11 2di8A13 ARG 12 HB2 0.04 0.04 0.06 -0.04 1.90 1.99 2di8A13 ARG 12 HB3 0.05 -0.01 0.08 -0.04 1.80 1.87 2di8A13 ARG 12 HG2 0.06 -0.16 -0.04 -0.04 1.67 1.48 2di8A13 ARG 12 HG3 0.04 0.09 -0.22 -0.04 1.67 1.54 2di8A13 ARG 12 HD2 0.03 0.01 -0.01 -0.04 3.22 3.22 2di8A13 ARG 12 HD3 0.04 -0.02 0.01 -0.04 3.22 3.21 2di8A13 ARG 13 H 0.03 0.21 -0.56 -0.55 8.46 7.58 2di8A13 ARG 13 HA 0.01 0.08 0.54 -0.75 4.34 4.21 2di8A13 ARG 13 HB2 -0.01 0.12 0.18 -0.04 1.90 2.15 2di8A13 ARG 13 HB3 -0.01 0.04 -0.03 -0.04 1.80 1.76 2di8A13 ARG 13 HG2 0.03 -0.14 -0.05 -0.04 1.67 1.47 2di8A13 ARG 13 HG3 0.03 0.05 0.12 -0.04 1.67 1.83 2di8A13 ARG 13 HD2 0.01 -0.01 0.04 -0.04 3.22 3.22 2di8A13 ARG 13 HD3 0.02 -0.07 -0.01 -0.04 3.22 3.12 2di8A13 ALA 14 H -0.09 0.19 -0.21 -0.55 8.40 7.76 2di8A13 ALA 14 HA -0.20 0.15 0.55 -0.75 4.34 4.09 2di8A13 ALA 14 HB3 -0.29 -0.06 0.04 -0.04 1.41 1.06 2di8A13 LYS 15 H -0.08 0.46 0.38 -0.55 8.42 8.64 2di8A13 LYS 15 HA 0.03 0.25 0.92 -0.75 4.32 4.76 2di8A13 LYS 15 HB2 0.10 -0.07 0.15 -0.04 1.87 2.01 2di8A13 LYS 15 HB3 0.21 -0.07 -0.04 -0.04 1.79 1.85 2di8A13 LYS 15 HG2 0.04 0.21 -0.22 -0.04 1.46 1.45 2di8A13 LYS 15 HG3 0.08 -0.05 -0.02 -0.04 1.46 1.43 2di8A13 LYS 15 HD2 0.15 -0.08 -0.01 -0.04 1.69 1.71 2di8A13 LYS 15 HD3 0.08 0.08 0.04 -0.04 1.68 1.84 2di8A13 LYS 15 HE2 0.06 -0.06 -0.01 -0.04 2.99 2.94 2di8A13 LYS 15 HE3 0.06 -0.02 0.01 -0.04 2.99 2.99 2di8A13 VAL 16 H 0.05 0.28 0.12 -0.55 8.24 8.14 2di8A13 VAL 16 HA -0.27 0.24 1.04 -0.75 4.13 4.38 2di8A13 VAL 16 HB -0.18 -0.03 -0.06 -0.04 2.12 1.81 2di8A13 VAL 16 HG13 -0.19 0.03 -0.29 -0.04 0.97 0.48 2di8A13 VAL 16 HG23 0.13 0.01 0.01 -0.04 0.95 1.05 2di8A13 TYR 17 H -0.58 0.38 0.19 -0.55 8.29 7.72 2di8A13 TYR 17 HA 0.07 0.18 0.90 -0.75 4.56 4.95 2di8A13 TYR 17 HB2 0.04 0.02 -0.00 -0.04 3.06 3.08 2di8A13 TYR 17 HB3 0.04 0.10 -0.04 -0.04 2.98 3.04 2di8A13 TYR 17 HD2 0.04 0.03 -0.13 -0.04 7.15 7.04 2di8A13 TYR 17 HE2 0.01 0.00 -0.06 -0.04 6.85 6.77 2di8A13 GLY 18 H 0.16 0.30 0.16 -0.55 8.43 8.51 2di8A13 GLY 18 HA2 0.17 0.11 0.43 -0.51 4.01 4.21 2di8A13 GLY 18 HA3 0.21 -0.03 0.59 -0.51 4.01 4.26 2di8A13 ARG 19 H 0.15 0.26 0.29 -0.55 8.46 8.61 2di8A13 ARG 19 HA 0.08 0.20 1.03 -0.75 4.34 4.89 2di8A13 ARG 19 HB2 0.06 0.03 -0.00 -0.04 1.90 1.94 2di8A13 ARG 19 HB3 0.06 0.04 0.14 -0.04 1.80 2.00 2di8A13 ARG 19 HG2 0.04 0.07 -0.20 -0.04 1.67 1.54 2di8A13 ARG 19 HG3 0.04 -0.02 0.06 -0.04 1.67 1.71 2di8A13 ARG 19 HD2 0.02 0.01 0.00 -0.04 3.22 3.22 2di8A13 ARG 19 HD3 0.02 0.00 -0.06 -0.04 3.22 3.14 2di8A13 GLY 20 H 0.19 0.13 0.04 -0.55 8.43 8.24 2di8A13 GLY 20 HA2 0.18 0.32 0.52 -0.51 4.01 4.52 2di8A13 GLY 20 HA3 0.33 0.08 0.14 -0.51 4.01 4.05 2di8A13 LEU 21 H 0.10 -0.09 -1.00 -0.55 8.37 6.82 2di8A13 LEU 21 HA -0.01 0.22 0.72 -0.75 4.35 4.53 2di8A13 LEU 21 HB2 0.06 -0.07 -0.17 -0.04 1.64 1.41 2di8A13 LEU 21 HB3 0.18 0.09 -0.15 -0.04 1.64 1.72 2di8A13 LEU 21 HG -0.19 -0.17 -0.40 -0.04 1.64 0.84 2di8A13 LEU 21 HD13 -0.07 0.01 -0.34 -0.04 0.93 0.49 2di8A13 LEU 21 HD23 -1.30 0.06 -0.22 -0.04 0.89 -0.62 2di8A13 SER 22 H 0.06 -0.05 -0.08 -0.55 8.46 7.84 2di8A13 SER 22 HA -0.00 0.22 0.76 -0.75 4.49 4.71 2di8A13 SER 22 HB2 0.02 -0.01 0.06 -0.04 3.95 3.97 2di8A13 SER 22 HB3 0.03 -0.08 0.20 -0.04 3.93 4.05 2di8A13 GLU 23 H 0.05 0.09 0.19 -0.55 8.60 8.38 2di8A13 GLU 23 HA 0.04 0.29 0.93 -0.75 4.29 4.80 2di8A13 GLU 23 HB2 0.03 -0.02 0.22 -0.04 2.09 2.27 2di8A13 GLU 23 HB3 0.02 -0.01 0.03 -0.04 1.99 1.99 2di8A13 GLU 23 HG2 0.03 -0.05 0.08 -0.04 2.34 2.36 2di8A13 GLU 23 HG3 0.04 0.07 -0.16 -0.04 2.34 2.24 2di8A13 GLY 24 H 0.04 0.30 0.25 -0.55 8.43 8.47 2di8A13 GLY 24 HA2 0.03 0.05 0.32 -0.51 4.01 3.90 2di8A13 GLY 24 HA3 0.07 0.10 0.29 -0.51 4.01 3.96 2di8A13 ARG 25 H -0.03 0.34 0.16 -0.55 8.46 8.38 2di8A13 ARG 25 HA -0.01 -0.10 0.77 -0.75 4.34 4.25 2di8A13 ARG 25 HB2 -0.01 -0.01 -0.05 -0.04 1.90 1.79 2di8A13 ARG 25 HB3 -0.01 0.17 0.02 -0.04 1.80 1.94 2di8A13 ARG 25 HG2 0.01 -0.13 0.22 -0.04 1.67 1.73 2di8A13 ARG 25 HG3 0.01 0.08 -0.16 -0.04 1.67 1.56 2di8A13 ARG 25 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.16 2di8A13 ARG 25 HD3 0.02 0.09 0.07 -0.04 3.22 3.35 2di8A13 THR 26 H -0.05 0.02 0.09 -0.55 8.28 7.79 2di8A13 THR 26 HA -0.27 0.03 0.17 -0.75 4.39 3.56 2di8A13 THR 26 HB -0.56 0.14 -0.16 -0.04 4.32 3.70 2di8A13 THR 26 HG23 -0.09 -0.05 -0.26 -0.04 1.22 0.77 2di8A13 PHE 27 H -0.75 0.48 0.09 -0.55 8.34 7.60 2di8A13 PHE 27 HA -1.08 0.07 0.33 -0.75 4.62 3.19 2di8A13 PHE 27 HB2 -0.04 0.09 -0.18 -0.04 3.15 2.97 2di8A13 PHE 27 HB3 0.13 -0.04 0.19 -0.04 3.06 3.30 2di8A13 PHE 27 HD2 0.11 0.00 -0.04 -0.04 7.28 7.31 2di8A13 PHE 27 HE2 0.06 -0.02 0.03 -0.04 7.38 7.40 2di8A13 PHE 27 HZ 0.04 -0.01 0.04 -0.04 7.32 7.35 2di8A13 GLU 28 H -0.55 0.16 -0.59 -0.55 8.60 7.08 2di8A13 GLU 28 HA 0.10 0.10 0.90 -0.75 4.29 4.64 2di8A13 GLU 28 HB2 -0.01 0.07 -0.18 -0.04 2.09 1.93 2di8A13 GLU 28 HB3 -0.11 0.13 -0.06 -0.04 1.99 1.91 2di8A13 GLU 28 HG2 -0.03 -0.11 -0.11 -0.04 2.34 2.05 2di8A13 GLU 28 HG3 -0.04 0.07 -0.51 -0.04 2.34 1.82 2di8A13 MET 29 H 0.30 0.14 0.07 -0.55 8.47 8.44 2di8A13 MET 29 HA 0.07 0.27 0.58 -0.75 4.52 4.68 2di8A13 MET 29 HB2 0.21 -0.01 0.08 -0.04 2.15 2.39 2di8A13 MET 29 HB3 0.05 -0.03 0.16 -0.04 2.03 2.17 2di8A13 MET 29 HG2 -0.03 -0.06 -0.17 -0.04 2.63 2.33 2di8A13 MET 29 HG3 0.01 0.11 -0.13 -0.04 2.56 2.50 2di8A13 MET 29 HE3 -0.03 0.00 -0.20 -0.04 2.10 1.82 2di8A13 SER 30 H -0.60 0.50 0.40 -0.55 8.46 8.22 2di8A13 SER 30 HA -0.12 0.11 1.01 -0.75 4.49 4.74 2di8A13 SER 30 HB2 -0.73 0.02 0.24 -0.04 3.95 3.44 2di8A13 SER 30 HB3 -0.04 -0.09 0.05 -0.04 3.93 3.81 2di8A13 ASP 31 H -0.04 0.18 0.19 -0.55 8.40 8.18 2di8A13 ASP 31 HA -0.07 0.28 1.07 -0.75 4.63 5.16 2di8A13 ASP 31 HB2 -0.12 0.02 0.07 -0.04 2.71 2.64 2di8A13 ASP 31 HB3 -0.11 -0.07 0.13 -0.04 2.70 2.61 2di8A13 PHE 32 H -0.50 0.58 0.35 -0.55 8.34 8.22 2di8A13 PHE 32 HA 0.01 0.07 0.80 -0.75 4.62 4.74 2di8A13 PHE 32 HB2 -0.03 0.09 -0.14 -0.04 3.15 3.03 2di8A13 PHE 32 HB3 0.04 -0.16 -0.26 -0.04 3.06 2.64 2di8A13 PHE 32 HD2 0.00 0.08 -0.41 -0.04 7.28 6.91 2di8A13 PHE 32 HE2 -0.02 0.04 -0.18 -0.04 7.38 7.17 2di8A13 PHE 32 HZ -0.06 -0.02 -0.17 -0.04 7.32 7.03 2di8A13 ILE 33 H 0.10 0.52 0.30 -0.55 8.25 8.61 2di8A13 ILE 33 HA -0.09 0.16 0.91 -0.75 4.18 4.41 2di8A13 ILE 33 HB -0.13 0.16 0.21 -0.04 1.89 2.09 2di8A13 ILE 33 HG12 0.07 -0.02 -0.07 -0.04 1.49 1.43 2di8A13 ILE 33 HG13 0.17 0.00 -0.02 -0.04 1.21 1.31 2di8A13 ILE 33 HG23 -0.26 -0.06 -0.16 -0.04 0.93 0.41 2di8A13 ILE 33 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.72 2di8A13 VAL 34 H -0.12 0.23 0.17 -0.55 8.24 7.97 2di8A13 VAL 34 HA -0.17 0.30 1.06 -0.75 4.13 4.57 2di8A13 VAL 34 HB -0.07 -0.04 0.28 -0.04 2.12 2.25 2di8A13 VAL 34 HG13 -0.10 -0.01 -0.23 -0.04 0.97 0.59 2di8A13 VAL 34 HG23 0.10 -0.01 -0.29 -0.04 0.95 0.70 2di8A13 ASP 35 H -0.25 0.76 0.23 -0.55 8.40 8.59 2di8A13 ASP 35 HA -0.04 -0.03 0.64 -0.75 4.63 4.44 2di8A13 ASP 35 HB2 0.17 -0.01 0.07 -0.04 2.71 2.90 2di8A13 ASP 35 HB3 0.03 0.10 0.23 -0.04 2.70 3.02 2di8A13 THR 36 H -0.08 0.17 0.29 -0.55 8.28 8.11 2di8A13 THR 36 HA -0.31 0.21 0.77 -0.75 4.39 4.31 2di8A13 THR 36 HB -0.43 -0.00 0.01 -0.04 4.32 3.86 2di8A13 THR 36 HG23 -0.54 0.01 -0.35 -0.04 1.22 0.30 2di8A13 ARG 37 H -0.04 -0.03 0.13 -0.55 8.46 7.97 2di8A13 ARG 37 HA 0.01 0.19 0.51 -0.75 4.34 4.30 2di8A13 ARG 37 HB2 0.02 0.06 0.11 -0.04 1.90 2.05 2di8A13 ARG 37 HB3 0.01 0.10 0.14 -0.04 1.80 2.00 2di8A13 ARG 37 HG2 0.01 -0.23 0.07 -0.04 1.67 1.48 2di8A13 ARG 37 HG3 0.01 0.06 -0.13 -0.04 1.67 1.57 2di8A13 ARG 37 HD2 0.02 0.03 0.04 -0.04 3.22 3.27 2di8A13 ARG 37 HD3 0.02 0.16 0.04 -0.04 3.22 3.40 2di8A13 ASP 38 H -0.02 0.02 -0.31 -0.55 8.40 7.54 2di8A13 ASP 38 HA 0.02 0.23 0.70 -0.75 4.63 4.82 2di8A13 ASP 38 HB2 0.01 -0.07 -0.01 -0.04 2.71 2.60 2di8A13 ASP 38 HB3 0.00 0.08 -0.02 -0.04 2.70 2.72 2di8A13 ALA 39 H -0.04 0.25 -0.74 -0.55 8.40 7.33 2di8A13 ALA 39 HA -0.01 0.17 0.76 -0.75 4.34 4.52 2di8A13 ALA 39 HB3 -0.26 0.02 -0.08 -0.04 1.41 1.05 2di8A13 GLY 40 H 0.10 0.34 -0.01 -0.55 8.43 8.31 2di8A13 GLY 40 HA2 0.13 0.06 0.29 -0.51 4.01 3.97 2di8A13 GLY 40 HA3 0.19 0.04 0.87 -0.51 4.01 4.61 2di8A13 TYR 41 H 0.25 0.31 0.37 -0.55 8.29 8.67 2di8A13 TYR 41 HA 0.12 0.15 0.73 -0.75 4.56 4.81 2di8A13 TYR 41 HB2 0.04 0.04 -0.16 -0.04 3.06 2.94 2di8A13 TYR 41 HB3 -0.00 0.00 -0.15 -0.04 2.98 2.79 2di8A13 TYR 41 HD2 -0.01 0.13 -0.13 -0.04 7.15 7.10 2di8A13 TYR 41 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 2di8A13 GLY 42 H -1.08 0.16 0.04 -0.55 8.43 7.01 2di8A13 GLY 42 HA2 -0.25 0.12 0.29 -0.51 4.01 3.67 2di8A13 GLY 42 HA3 -0.60 0.15 0.75 -0.51 4.01 3.80 2di8A13 GLY 43 H -0.25 0.12 0.17 -0.55 8.43 7.93 2di8A13 GLY 43 HA2 -0.13 0.20 0.82 -0.51 4.01 4.38 2di8A13 GLY 43 HA3 -0.12 0.07 0.31 -0.51 4.01 3.76 2di8A13 ILE 44 H -0.03 0.16 0.17 -0.55 8.25 8.00 2di8A13 ILE 44 HA 0.03 0.33 0.97 -0.75 4.18 4.75 2di8A13 ILE 44 HB 0.02 -0.06 0.06 -0.04 1.89 1.86 2di8A13 ILE 44 HG12 0.24 0.08 -0.10 -0.04 1.49 1.66 2di8A13 ILE 44 HG13 0.21 -0.06 -0.20 -0.04 1.21 1.11 2di8A13 ILE 44 HG23 0.01 0.04 -0.16 -0.04 0.93 0.78 2di8A13 ILE 44 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.78 2di8A13 SER 45 H -0.04 0.48 0.20 -0.55 8.46 8.55 2di8A13 SER 45 HA -0.03 0.17 0.97 -0.75 4.49 4.85 2di8A13 SER 45 HB2 -0.08 -0.09 0.09 -0.04 3.95 3.83 2di8A13 SER 45 HB3 -0.03 0.07 -0.05 -0.04 3.93 3.87 2di8A13 LEU 46 H -0.01 0.18 0.11 -0.55 8.37 8.11 2di8A13 LEU 46 HA -0.01 0.37 0.92 -0.75 4.35 4.88 2di8A13 LEU 46 HB2 0.01 0.00 0.04 -0.04 1.64 1.65 2di8A13 LEU 46 HB3 0.04 -0.01 -0.08 -0.04 1.64 1.55 2di8A13 LEU 46 HG 0.00 -0.07 -0.29 -0.04 1.64 1.25 2di8A13 LEU 46 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.73 2di8A13 LEU 46 HD23 0.09 0.02 -0.18 -0.04 0.89 0.78 2di8A13 ALA 47 H 0.01 0.25 0.09 -0.55 8.40 8.21 2di8A13 ALA 47 HA 0.01 0.09 0.66 -0.75 4.34 4.35 2di8A13 ALA 47 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 2di8A13 VAL 48 H 0.01 0.19 0.08 -0.55 8.24 7.97 2di8A13 VAL 48 HA 0.01 0.38 0.83 -0.75 4.13 4.61 2di8A13 VAL 48 HB -0.03 0.03 0.12 -0.04 2.12 2.21 2di8A13 VAL 48 HG13 -0.02 -0.02 -0.26 -0.04 0.97 0.63 2di8A13 VAL 48 HG23 -0.11 -0.02 -0.18 -0.04 0.95 0.60 2di8A13 GLU 49 H 0.03 0.50 0.22 -0.55 8.60 8.80 2di8A13 GLU 49 HA 0.03 0.18 0.99 -0.75 4.29 4.73 2di8A13 GLU 49 HB2 0.00 -0.01 0.26 -0.04 2.09 2.31 2di8A13 GLU 49 HB3 -0.01 0.04 0.09 -0.04 1.99 2.08 2di8A13 GLU 49 HG2 0.01 0.02 -0.08 -0.04 2.34 2.25 2di8A13 GLU 49 HG3 0.02 -0.04 -0.32 -0.04 2.34 1.96 2di8A13 GLY 50 H 0.04 0.26 0.06 -0.55 8.43 8.24 2di8A13 GLY 50 HA2 -0.28 0.45 1.00 -0.51 4.01 4.66 2di8A13 GLY 50 HA3 -0.73 -0.04 0.28 -0.51 4.01 3.01 2di8A13 PRO 51 HA -0.12 0.10 0.40 -0.51 4.44 4.31 2di8A13 PRO 51 HB2 -0.10 0.01 -0.01 -0.04 2.28 2.14 2di8A13 PRO 51 HB3 -0.15 0.02 0.08 -0.04 2.02 1.93 2di8A13 PRO 51 HG2 -0.25 0.08 -0.18 -0.04 2.03 1.65 2di8A13 PRO 51 HG3 -0.29 0.06 -0.42 -0.04 2.03 1.34 2di8A13 PRO 51 HD2 -1.69 0.07 0.02 -0.04 3.68 2.04 2di8A13 PRO 51 HD3 -0.60 0.04 0.02 -0.04 3.65 3.07 2di8A13 SER 52 H -0.07 0.08 -0.68 -0.55 8.46 7.25 2di8A13 SER 52 HA 0.02 0.14 0.45 -0.75 4.49 4.34 2di8A13 SER 52 HB2 0.02 0.14 -0.28 -0.04 3.95 3.79 2di8A13 SER 52 HB3 0.10 -0.12 -0.13 -0.04 3.93 3.75 2di8A13 LYS 53 H 0.06 0.14 0.12 -0.55 8.42 8.19 2di8A13 LYS 53 HA 0.07 0.14 0.67 -0.75 4.32 4.44 2di8A13 LYS 53 HB2 0.04 0.00 0.11 -0.04 1.87 1.99 2di8A13 LYS 53 HB3 0.06 -0.01 0.07 -0.04 1.79 1.86 2di8A13 LYS 53 HG2 0.04 -0.01 -0.03 -0.04 1.46 1.42 2di8A13 LYS 53 HG3 0.05 0.03 -0.06 -0.04 1.46 1.44 2di8A13 LYS 53 HD2 0.04 0.04 0.03 -0.04 1.69 1.76 2di8A13 LYS 53 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.66 2di8A13 LYS 53 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 2di8A13 LYS 53 HE3 0.03 0.03 0.02 -0.04 2.99 3.02 2di8A13 VAL 54 H 0.07 0.26 0.19 -0.55 8.24 8.22 2di8A13 VAL 54 HA 0.10 0.20 0.93 -0.75 4.13 4.61 2di8A13 VAL 54 HB 0.07 0.01 -0.13 -0.04 2.12 2.03 2di8A13 VAL 54 HG13 -0.05 0.05 -0.28 -0.04 0.97 0.65 2di8A13 VAL 54 HG23 -0.02 0.01 0.02 -0.04 0.95 0.92 2di8A13 ASP 55 H 0.12 0.15 0.14 -0.55 8.40 8.27 2di8A13 ASP 55 HA 0.06 0.09 0.47 -0.75 4.63 4.49 2di8A13 ASP 55 HB2 0.05 0.03 0.03 -0.04 2.71 2.77 2di8A13 ASP 55 HB3 0.06 0.03 0.09 -0.04 2.70 2.84 2di8A13 ILE 56 H 0.04 0.16 0.15 -0.55 8.25 8.05 2di8A13 ILE 56 HA 0.07 0.37 0.97 -0.75 4.18 4.84 2di8A13 ILE 56 HB 0.02 -0.02 0.14 -0.04 1.89 2.00 2di8A13 ILE 56 HG12 0.06 0.11 -0.32 -0.04 1.49 1.31 2di8A13 ILE 56 HG13 0.04 0.07 -0.20 -0.04 1.21 1.08 2di8A13 ILE 56 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 2di8A13 ILE 56 HD13 0.02 -0.03 -0.13 -0.04 0.88 0.70 2di8A13 GLN 57 H 0.01 0.80 0.30 -0.55 8.47 9.03 2di8A13 GLN 57 HA -0.02 0.14 1.00 -0.75 4.36 4.73 2di8A13 GLN 57 HB2 -0.02 -0.00 0.13 -0.04 2.15 2.21 2di8A13 GLN 57 HB3 -0.03 0.06 -0.01 -0.04 2.02 2.00 2di8A13 GLN 57 HG2 -0.01 0.04 -0.02 -0.04 2.40 2.37 2di8A13 GLN 57 HG3 0.00 -0.07 -0.20 -0.04 2.39 2.08 2di8A13 GLN 57 HE21 -0.01 -0.04 -0.09 -0.04 6.97 6.79 2di8A13 GLN 57 HE22 -0.03 0.00 -0.06 -0.04 7.69 7.56 2di8A13 THR 58 H -0.03 0.17 0.21 -0.55 8.28 8.08 2di8A13 THR 58 HA -0.09 0.53 1.04 -0.75 4.39 5.12 2di8A13 THR 58 HB -0.06 -0.09 -0.01 -0.04 4.32 4.13 2di8A13 THR 58 HG23 -0.06 -0.03 -0.28 -0.04 1.22 0.82 2di8A13 GLU 59 H -0.06 0.16 0.16 -0.55 8.60 8.31 2di8A13 GLU 59 HA -0.03 0.07 0.60 -0.75 4.29 4.18 2di8A13 GLU 59 HB2 -0.03 0.14 -0.17 -0.04 2.09 1.98 2di8A13 GLU 59 HB3 -0.04 -0.04 -0.00 -0.04 1.99 1.86 2di8A13 GLU 59 HG2 -0.02 -0.01 -0.29 -0.04 2.34 1.98 2di8A13 GLU 59 HG3 -0.02 0.01 0.01 -0.04 2.34 2.30 2di8A13 ASP 60 H -0.02 0.15 0.12 -0.55 8.40 8.10 2di8A13 ASP 60 HA -0.02 0.08 0.56 -0.75 4.63 4.49 2di8A13 ASP 60 HB2 -0.02 -0.01 0.09 -0.04 2.71 2.73 2di8A13 ASP 60 HB3 -0.01 -0.03 0.19 -0.04 2.70 2.81 2di8A13 LEU 61 H -0.02 0.58 0.41 -0.55 8.37 8.80 2di8A13 LEU 61 HA -0.01 0.17 0.59 -0.75 4.35 4.35 2di8A13 LEU 61 HB2 -0.01 -0.04 0.14 -0.04 1.64 1.69 2di8A13 LEU 61 HB3 0.00 -0.20 0.21 -0.04 1.64 1.61 2di8A13 LEU 61 HG -0.02 0.15 0.06 -0.04 1.64 1.79 2di8A13 LEU 61 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2di8A13 LEU 61 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 2di8A13 GLU 62 H 0.00 0.15 0.19 -0.55 8.60 8.40 2di8A13 GLU 62 HA 0.00 0.22 0.58 -0.75 4.29 4.33 2di8A13 GLU 62 HB2 0.01 -0.05 0.15 -0.04 2.09 2.16 2di8A13 GLU 62 HB3 0.01 0.06 0.03 -0.04 1.99 2.05 2di8A13 GLU 62 HG2 0.00 -0.02 0.05 -0.04 2.34 2.33 2di8A13 GLU 62 HG3 0.00 0.02 0.04 -0.04 2.34 2.37 2di8A13 ASP 63 H 0.01 0.02 -0.00 -0.55 8.40 7.88 2di8A13 ASP 63 HA 0.01 0.17 0.41 -0.75 4.63 4.47 2di8A13 ASP 63 HB2 0.02 -0.09 0.01 -0.04 2.71 2.61 2di8A13 ASP 63 HB3 0.03 0.06 0.11 -0.04 2.70 2.86 2di8A13 GLY 64 H 0.01 0.09 -1.03 -0.55 8.43 6.95 2di8A13 GLY 64 HA2 0.01 0.12 0.21 -0.51 4.01 3.84 2di8A13 GLY 64 HA3 0.01 0.15 0.58 -0.51 4.01 4.24 2di8A13 THR 65 H -0.00 -0.09 -0.19 -0.55 8.28 7.45 2di8A13 THR 65 HA -0.03 0.24 0.95 -0.75 4.39 4.80 2di8A13 THR 65 HB -0.04 0.16 0.01 -0.04 4.32 4.41 2di8A13 THR 65 HG23 0.02 -0.02 -0.17 -0.04 1.22 1.01 2di8A13 CYS 66 H -0.06 0.43 0.28 -0.55 8.50 8.61 2di8A13 CYS 66 HA -0.05 0.21 0.98 -0.75 4.58 4.96 2di8A13 CYS 66 HB2 -0.05 0.03 0.09 -0.04 2.97 3.01 2di8A13 CYS 66 HB3 -0.06 0.01 -0.12 -0.04 2.97 2.76 2di8A13 LYS 67 H -0.08 0.31 0.22 -0.55 8.42 8.31 2di8A13 LYS 67 HA -0.20 0.32 1.15 -0.75 4.32 4.84 2di8A13 LYS 67 HB2 -0.07 -0.08 0.00 -0.04 1.87 1.68 2di8A13 LYS 67 HB3 -0.08 0.01 0.18 -0.04 1.79 1.85 2di8A13 LYS 67 HG2 -0.16 0.08 -0.36 -0.04 1.46 0.98 2di8A13 LYS 67 HG3 -0.11 0.00 -0.11 -0.04 1.46 1.20 2di8A13 LYS 67 HD2 -0.06 -0.01 -0.06 -0.04 1.69 1.52 2di8A13 LYS 67 HD3 -0.06 0.00 -0.12 -0.04 1.68 1.45 2di8A13 LYS 67 HE2 -0.02 -0.00 -0.09 -0.04 2.99 2.83 2di8A13 LYS 67 HE3 -0.02 -0.04 -0.08 -0.04 2.99 2.81 2di8A13 VAL 68 H -0.67 0.43 0.26 -0.55 8.24 7.71 2di8A13 VAL 68 HA -0.25 0.20 0.73 -0.75 4.13 4.05 2di8A13 VAL 68 HB -2.02 -0.03 0.02 -0.04 2.12 0.05 2di8A13 VAL 68 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 2di8A13 VAL 68 HG23 -0.22 0.01 -0.18 -0.04 0.95 0.52 2di8A13 SER 69 H -0.10 0.27 0.21 -0.55 8.46 8.29 2di8A13 SER 69 HA -0.09 0.12 0.80 -0.75 4.49 4.56 2di8A13 SER 69 HB2 -0.05 -0.02 0.10 -0.04 3.95 3.94 2di8A13 SER 69 HB3 -0.06 -0.01 -0.06 -0.04 3.93 3.76 2di8A13 TYR 70 H -0.17 0.34 0.10 -0.55 8.29 8.01 2di8A13 TYR 70 HA 0.03 0.34 0.87 -0.75 4.56 5.05 2di8A13 TYR 70 HB2 -0.02 -0.01 -0.00 -0.04 3.06 2.99 2di8A13 TYR 70 HB3 0.01 -0.06 -0.16 -0.04 2.98 2.73 2di8A13 TYR 70 HD2 -0.05 -0.09 -0.21 -0.04 7.15 6.76 2di8A13 TYR 70 HE2 -0.10 -0.00 -0.02 -0.04 6.85 6.69 2di8A13 PHE 71 H 0.26 0.20 0.07 -0.55 8.34 8.31 2di8A13 PHE 71 HA -0.12 0.25 0.81 -0.75 4.62 4.81 2di8A13 PHE 71 HB2 -0.01 -0.03 -0.16 -0.04 3.15 2.91 2di8A13 PHE 71 HB3 0.03 -0.04 0.13 -0.04 3.06 3.14 2di8A13 PHE 71 HD2 0.02 -0.03 -0.15 -0.04 7.28 7.09 2di8A13 PHE 71 HE2 0.18 -0.04 -0.13 -0.04 7.38 7.35 2di8A13 PHE 71 HZ 0.15 0.18 -0.01 -0.04 7.32 7.59 2di8A13 PRO 72 HA -0.14 0.06 0.37 -0.51 4.44 4.21 2di8A13 PRO 72 HB2 -0.19 -0.04 -0.22 -0.04 2.28 1.80 2di8A13 PRO 72 HB3 -0.41 0.06 -0.05 -0.04 2.02 1.57 2di8A13 PRO 72 HG2 -0.33 -0.06 0.13 -0.04 2.03 1.73 2di8A13 PRO 72 HG3 -0.09 0.07 -0.00 -0.04 2.03 1.96 2di8A13 PRO 72 HD2 -0.48 0.20 0.09 -0.04 3.68 3.45 2di8A13 PRO 72 HD3 -0.23 0.13 -0.06 -0.04 3.65 3.44 2di8A13 THR 73 H -0.05 0.06 0.13 -0.55 8.28 7.86 2di8A13 THR 73 HA -0.85 0.13 0.95 -0.75 4.39 3.87 2di8A13 THR 73 HB -0.08 0.02 0.03 -0.04 4.32 4.25 2di8A13 THR 73 HG23 0.12 0.04 -0.15 -0.04 1.22 1.18 2di8A13 VAL 74 H 0.02 -0.04 0.08 -0.55 8.24 7.75 2di8A13 VAL 74 HA -0.09 0.26 0.94 -0.75 4.13 4.48 2di8A13 VAL 74 HB -0.01 -0.09 -0.10 -0.04 2.12 1.88 2di8A13 VAL 74 HG13 -0.03 0.07 -0.07 -0.04 0.97 0.90 2di8A13 VAL 74 HG23 -0.02 0.01 -0.23 -0.04 0.95 0.68 2di8A13 PRO 75 HA 0.07 -0.04 0.28 -0.51 4.44 4.23 2di8A13 PRO 75 HB2 -0.00 0.22 -0.11 -0.04 2.28 2.34 2di8A13 PRO 75 HB3 -0.00 -0.11 -0.22 -0.04 2.02 1.65 2di8A13 PRO 75 HG2 -0.01 0.07 0.11 -0.04 2.03 2.15 2di8A13 PRO 75 HG3 -0.01 -0.07 0.12 -0.04 2.03 2.03 2di8A13 PRO 75 HD2 -0.03 0.12 0.23 -0.04 3.68 3.96 2di8A13 PRO 75 HD3 -0.07 0.13 0.12 -0.04 3.65 3.79 2di8A13 GLY 76 H 0.03 0.14 0.14 -0.55 8.43 8.20 2di8A13 GLY 76 HA2 -0.06 0.09 0.31 -0.51 4.01 3.84 2di8A13 GLY 76 HA3 -0.15 0.05 0.53 -0.51 4.01 3.92 2di8A13 VAL 77 H -0.21 0.19 0.10 -0.55 8.24 7.76 2di8A13 VAL 77 HA -0.03 0.29 0.96 -0.75 4.13 4.59 2di8A13 VAL 77 HB -0.09 -0.02 0.14 -0.04 2.12 2.11 2di8A13 VAL 77 HG13 -0.03 0.01 -0.20 -0.04 0.97 0.71 2di8A13 VAL 77 HG23 -0.04 0.00 -0.17 -0.04 0.95 0.71 2di8A13 TYR 78 H 0.11 0.52 0.13 -0.55 8.29 8.50 2di8A13 TYR 78 HA -0.05 0.12 0.64 -0.75 4.56 4.51 2di8A13 TYR 78 HB2 -0.08 0.09 0.10 -0.04 3.06 3.13 2di8A13 TYR 78 HB3 -0.15 -0.02 -0.15 -0.04 2.98 2.61 2di8A13 TYR 78 HD2 -0.06 0.05 -0.15 -0.04 7.15 6.95 2di8A13 TYR 78 HE2 -0.04 0.06 -0.12 -0.04 6.85 6.70 2di8A13 ILE 79 H 0.02 0.39 0.02 -0.55 8.25 8.14 2di8A13 ILE 79 HA 0.05 0.27 0.73 -0.75 4.18 4.47 2di8A13 ILE 79 HB 0.01 -0.03 0.30 -0.04 1.89 2.14 2di8A13 ILE 79 HG12 -0.02 0.11 -0.04 -0.04 1.49 1.51 2di8A13 ILE 79 HG13 -0.01 -0.01 0.02 -0.04 1.21 1.17 2di8A13 ILE 79 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 2di8A13 ILE 79 HD13 0.00 0.00 -0.17 -0.04 0.88 0.67 2di8A13 VAL 80 H 0.06 0.80 0.30 -0.55 8.24 8.85 2di8A13 VAL 80 HA -0.01 0.07 0.58 -0.75 4.13 4.01 2di8A13 VAL 80 HB -0.02 0.04 0.22 -0.04 2.12 2.32 2di8A13 VAL 80 HG13 -0.16 -0.03 -0.20 -0.04 0.97 0.53 2di8A13 VAL 80 HG23 -0.09 0.01 -0.12 -0.04 0.95 0.72 2di8A13 SER 81 H 0.03 0.74 0.26 -0.55 8.46 8.95 2di8A13 SER 81 HA 0.15 -0.01 0.57 -0.75 4.49 4.45 2di8A13 SER 81 HB2 0.06 0.11 0.29 -0.04 3.95 4.37 2di8A13 SER 81 HB3 0.14 -0.02 0.03 -0.04 3.93 4.04 2di8A13 THR 82 H -0.03 0.23 0.23 -0.55 8.28 8.16 2di8A13 THR 82 HA -0.10 0.19 0.83 -0.75 4.39 4.56 2di8A13 THR 82 HB -0.32 -0.03 0.13 -0.04 4.32 4.06 2di8A13 THR 82 HG23 -0.13 0.01 -0.16 -0.04 1.22 0.90 2di8A13 LYS 83 H -0.13 0.49 0.24 -0.55 8.42 8.46 2di8A13 LYS 83 HA -0.24 0.23 0.91 -0.75 4.32 4.47 2di8A13 LYS 83 HB2 -0.22 0.11 0.06 -0.04 1.87 1.77 2di8A13 LYS 83 HB3 -0.17 -0.12 -0.12 -0.04 1.79 1.34 2di8A13 LYS 83 HG2 -0.90 0.00 -0.32 -0.04 1.46 0.20 2di8A13 LYS 83 HG3 -1.35 0.03 -0.28 -0.04 1.46 -0.18 2di8A13 LYS 83 HD2 -0.11 -0.09 -0.17 -0.04 1.69 1.28 2di8A13 LYS 83 HD3 0.04 0.03 -0.19 -0.04 1.68 1.52 2di8A13 LYS 83 HE2 0.10 0.03 -0.10 -0.04 2.99 2.98 2di8A13 LYS 83 HE3 0.03 0.03 -0.13 -0.04 2.99 2.88 2di8A13 PHE 84 H 0.02 0.71 0.15 -0.55 8.34 8.67 2di8A13 PHE 84 HA -0.07 0.22 0.73 -0.75 4.62 4.74 2di8A13 PHE 84 HB2 -0.06 0.03 -0.24 -0.04 3.15 2.84 2di8A13 PHE 84 HB3 -0.05 0.03 -0.01 -0.04 3.06 2.99 2di8A13 PHE 84 HD2 -0.04 -0.06 -0.34 -0.04 7.28 6.79 2di8A13 PHE 84 HE2 -0.05 -0.10 -0.34 -0.04 7.38 6.85 2di8A13 PHE 84 HZ -0.02 -0.02 -0.50 -0.04 7.32 6.73 2di8A13 ALA 85 H -0.39 0.63 0.13 -0.55 8.40 8.22 2di8A13 ALA 85 HA -0.30 -0.02 0.40 -0.75 4.34 3.66 2di8A13 ALA 85 HB3 -0.53 0.07 0.08 -0.04 1.41 0.98 2di8A13 ASP 86 H -0.12 0.06 -0.12 -0.55 8.40 7.68 2di8A13 ASP 86 HA -0.04 -0.02 0.22 -0.75 4.63 4.04 2di8A13 ASP 86 HB2 -0.03 0.26 0.16 -0.04 2.71 3.06 2di8A13 ASP 86 HB3 -0.01 -0.02 0.18 -0.04 2.70 2.81 2di8A13 GLU 87 H -0.04 -0.07 -0.42 -0.55 8.60 7.54 2di8A13 GLU 87 HA 0.07 0.10 0.61 -0.75 4.29 4.31 2di8A13 GLU 87 HB2 0.07 0.18 -0.07 -0.04 2.09 2.23 2di8A13 GLU 87 HB3 0.09 -0.02 -0.06 -0.04 1.99 1.95 2di8A13 GLU 87 HG2 0.05 -0.00 0.15 -0.04 2.34 2.49 2di8A13 GLU 87 HG3 0.02 0.20 -0.33 -0.04 2.34 2.19 2di8A13 HIS 88 H 0.19 0.16 0.08 -0.55 8.41 8.30 2di8A13 HIS 88 HA 0.04 0.09 0.67 -0.75 4.63 4.67 2di8A13 HIS 88 HB2 0.04 -0.02 0.13 -0.04 3.26 3.37 2di8A13 HIS 88 HB3 0.05 0.11 -0.01 -0.04 3.20 3.31 2di8A13 HIS 88 HD2 0.02 -0.02 -0.09 -0.04 6.97 6.84 2di8A13 HIS 88 HE1 0.01 -0.05 -0.11 -0.04 7.75 7.56 2di8A13 VAL 89 H 0.04 0.41 0.29 -0.55 8.24 8.43 2di8A13 VAL 89 HA 0.07 0.12 0.22 -0.75 4.13 3.78 2di8A13 VAL 89 HB 0.10 0.13 -0.09 -0.04 2.12 2.22 2di8A13 VAL 89 HG13 -0.05 0.02 -0.08 -0.04 0.97 0.81 2di8A13 VAL 89 HG23 0.01 0.03 -0.02 -0.04 0.95 0.93 2di8A13 PRO 90 HA 0.07 0.05 0.46 -0.51 4.44 4.51 2di8A13 PRO 90 HB2 0.05 0.01 0.20 -0.04 2.28 2.50 2di8A13 PRO 90 HB3 0.05 -0.04 0.16 -0.04 2.02 2.14 2di8A13 PRO 90 HG2 0.07 -0.00 0.17 -0.04 2.03 2.22 2di8A13 PRO 90 HG3 0.04 0.22 0.20 -0.04 2.03 2.46 2di8A13 PRO 90 HD2 0.06 0.16 0.15 -0.04 3.68 4.01 2di8A13 PRO 90 HD3 0.06 0.07 -0.08 -0.04 3.65 3.66 2di8A13 GLY 91 H 0.09 0.27 0.35 -0.55 8.43 8.60 2di8A13 GLY 91 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.77 2di8A13 GLY 91 HA3 -0.02 0.15 0.77 -0.51 4.01 4.40 2di8A13 SER 92 H 0.18 0.25 0.09 -0.55 8.46 8.44 2di8A13 SER 92 HA 0.37 0.16 0.31 -0.75 4.49 4.59 2di8A13 SER 92 HB2 0.28 0.15 0.05 -0.04 3.95 4.39 2di8A13 SER 92 HB3 0.31 -0.06 0.03 -0.04 3.93 4.18 2di8A13 PRO 93 HA 0.23 0.01 0.32 -0.51 4.44 4.49 2di8A13 PRO 93 HB2 0.08 0.02 -0.12 -0.04 2.28 2.22 2di8A13 PRO 93 HB3 0.05 -0.01 0.01 -0.04 2.02 2.03 2di8A13 PRO 93 HG2 0.01 0.04 -0.07 -0.04 2.03 1.96 2di8A13 PRO 93 HG3 -0.02 0.02 0.01 -0.04 2.03 2.00 2di8A13 PRO 93 HD2 -0.02 0.14 0.26 -0.04 3.68 4.01 2di8A13 PRO 93 HD3 -0.07 0.05 0.17 -0.04 3.65 3.75 2di8A13 PHE 94 H 0.27 0.25 0.08 -0.55 8.34 8.38 2di8A13 PHE 94 HA -0.03 0.26 0.95 -0.75 4.62 5.03 2di8A13 PHE 94 HB2 -0.08 0.07 0.27 -0.04 3.15 3.36 2di8A13 PHE 94 HB3 -0.10 0.11 0.02 -0.04 3.06 3.05 2di8A13 PHE 94 HD2 -0.09 -0.13 -0.29 -0.04 7.28 6.72 2di8A13 PHE 94 HE2 -0.07 -0.05 -0.29 -0.04 7.38 6.94 2di8A13 PHE 94 HZ -0.05 0.02 -0.16 -0.04 7.32 7.09 2di8A13 THR 95 H -0.05 0.25 0.11 -0.55 8.28 8.04 2di8A13 THR 95 HA 0.03 0.14 0.72 -0.75 4.39 4.52 2di8A13 THR 95 HB -0.03 0.02 0.17 -0.04 4.32 4.43 2di8A13 THR 95 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.98 2di8A13 VAL 96 H 0.06 0.53 0.21 -0.55 8.24 8.49 2di8A13 VAL 96 HA 0.05 0.35 0.68 -0.75 4.13 4.45 2di8A13 VAL 96 HB 0.10 -0.14 0.06 -0.04 2.12 2.09 2di8A13 VAL 96 HG13 0.11 -0.03 -0.64 -0.04 0.97 0.37 2di8A13 VAL 96 HG23 0.05 -0.01 -0.27 -0.04 0.95 0.69 2di8A13 LYS 97 H 0.03 0.42 0.17 -0.55 8.42 8.49 2di8A13 LYS 97 HA 0.04 0.18 0.75 -0.75 4.32 4.53 2di8A13 LYS 97 HB2 0.01 0.04 0.20 -0.04 1.87 2.09 2di8A13 LYS 97 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.74 2di8A13 LYS 97 HG2 0.00 0.03 -0.02 -0.04 1.46 1.44 2di8A13 LYS 97 HG3 0.00 0.03 -0.05 -0.04 1.46 1.39 2di8A13 LYS 97 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.63 2di8A13 LYS 97 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 2di8A13 LYS 97 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2di8A13 LYS 97 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2di8A13 ILE 98 H 0.08 0.43 0.25 -0.55 8.25 8.47 2di8A13 ILE 98 HA 0.06 0.18 0.55 -0.75 4.18 4.21 2di8A13 ILE 98 HB 0.13 -0.25 0.06 -0.04 1.89 1.79 2di8A13 ILE 98 HG12 0.30 0.16 -0.21 -0.04 1.49 1.69 2di8A13 ILE 98 HG13 0.24 -0.03 -0.23 -0.04 1.21 1.16 2di8A13 ILE 98 HG23 0.03 -0.02 -0.36 -0.04 0.93 0.54 2di8A13 ILE 98 HD13 0.08 0.02 -0.44 -0.04 0.88 0.50 2di8A13 SER 99 H 0.02 0.40 0.24 -0.55 8.46 8.58 2di8A13 SER 99 HA 0.01 0.13 0.45 -0.75 4.49 4.33 2di8A13 SER 99 HB2 0.02 0.05 0.18 -0.04 3.95 4.16 2di8A13 SER 99 HB3 0.01 -0.04 0.18 -0.04 3.93 4.04 2di8A13 GLY 100 H 0.01 0.02 0.14 -0.55 8.43 8.05 2di8A13 GLY 100 HA2 -0.00 -0.09 0.33 -0.51 4.01 3.74 2di8A13 GLY 100 HA3 0.00 0.10 0.54 -0.51 4.01 4.14 2di8A13 GLU 101 H 0.02 0.16 0.17 -0.55 8.60 8.40 2di8A13 GLU 101 HA 0.03 -0.01 0.40 -0.75 4.29 3.97 2di8A13 GLU 101 HB2 0.02 0.04 0.23 -0.04 2.09 2.34 2di8A13 GLU 101 HB3 0.02 0.00 0.10 -0.04 1.99 2.07 2di8A13 GLU 101 HG2 0.04 -0.01 0.07 -0.04 2.34 2.40 2di8A13 GLU 101 HG3 0.02 0.00 0.13 -0.04 2.34 2.45 2di8A13 GLY 102 H 0.03 0.24 0.35 -0.55 8.43 8.50 2di8A13 GLY 102 HA2 0.02 -0.04 0.33 -0.51 4.01 3.80 2di8A13 GLY 102 HA3 0.01 0.15 0.57 -0.51 4.01 4.24 2di8A13 ARG 103 H 0.01 0.22 0.10 -0.55 8.46 8.24 2di8A13 ARG 103 HA 0.01 0.09 0.69 -0.75 4.34 4.38 2di8A13 ARG 103 HB2 0.02 0.08 -0.15 -0.04 1.90 1.81 2di8A13 ARG 103 HB3 0.02 -0.03 0.00 -0.04 1.80 1.74 2di8A13 ARG 103 HG2 0.01 0.20 -0.19 -0.04 1.67 1.65 2di8A13 ARG 103 HG3 0.02 -0.03 0.08 -0.04 1.67 1.69 2di8A13 ARG 103 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.18 2di8A13 ARG 103 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.13 2di8A13 VAL 104 H 0.01 0.13 0.10 -0.55 8.24 7.93 2di8A13 VAL 104 HA 0.01 0.02 0.40 -0.75 4.13 3.80 2di8A13 VAL 104 HB 0.01 0.05 -0.06 -0.04 2.12 2.08 2di8A13 VAL 104 HG13 0.01 0.00 0.03 -0.04 0.97 0.97 2di8A13 VAL 104 HG23 0.01 -0.00 0.04 -0.04 0.95 0.95 2di8A13 LYS 105 H 0.01 0.11 0.18 -0.55 8.42 8.16 2di8A13 LYS 105 HA 0.01 0.11 0.61 -0.75 4.32 4.29 2di8A13 LYS 105 HB2 0.01 -0.04 0.22 -0.04 1.87 2.02 2di8A13 LYS 105 HB3 0.01 0.01 0.02 -0.04 1.79 1.79 2di8A13 LYS 105 HG2 0.01 0.03 0.03 -0.04 1.46 1.48 2di8A13 LYS 105 HG3 0.01 0.05 0.06 -0.04 1.46 1.54 2di8A13 LYS 105 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 2di8A13 LYS 105 HD3 0.01 0.00 0.01 -0.04 1.68 1.65 2di8A13 LYS 105 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 2di8A13 LYS 105 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 2di8A13 SER 106 H 0.01 0.26 0.22 -0.55 8.46 8.40 2di8A13 SER 106 HA 0.01 0.13 0.84 -0.75 4.49 4.71 2di8A13 SER 106 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.88 2di8A13 SER 106 HB3 0.01 0.01 -0.04 -0.04 3.93 3.86 2di8A13 GLY 107 H 0.00 0.18 0.03 -0.55 8.43 8.09 2di8A13 GLY 107 HA2 0.00 0.18 0.88 -0.51 4.01 4.56 2di8A13 GLY 107 HA3 0.00 0.05 0.33 -0.51 4.01 3.89 2di8A13 PRO 108 HA 0.00 0.10 0.36 -0.51 4.44 4.40 2di8A13 PRO 108 HB2 0.00 0.01 -0.00 -0.04 2.28 2.25 2di8A13 PRO 108 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 2di8A13 PRO 108 HG2 0.00 0.03 -0.04 -0.04 2.03 1.98 2di8A13 PRO 108 HG3 0.00 0.04 -0.01 -0.04 2.03 2.02 2di8A13 PRO 108 HD2 0.00 0.20 -0.01 -0.04 3.68 3.83 2di8A13 PRO 108 HD3 0.00 0.04 -0.20 -0.04 3.65 3.45 2di8A13 SER 109 H 0.00 -0.02 -0.59 -0.55 8.46 7.31 2di8A13 SER 109 HA 0.00 -0.07 0.31 -0.75 4.49 3.98 2di8A13 SER 109 HB2 0.00 0.06 -0.01 -0.04 3.95 3.96 2di8A13 SER 109 HB3 0.00 -0.04 0.05 -0.04 3.93 3.90 2di8A13 SER 110 H 0.00 -0.02 0.21 -0.55 8.46 8.11 2di8A13 SER 110 HA 0.00 0.11 0.52 -0.75 4.49 4.37 2di8A13 SER 110 HB2 0.00 0.03 0.16 -0.04 3.95 4.10 2di8A13 SER 110 HB3 0.00 -0.03 0.03 -0.04 3.93 3.89 2di8A13 GLY 111 H 0.00 0.10 0.09 -0.55 8.43 8.08 2di8A13 GLY 111 HA2 0.00 0.04 0.15 -0.51 4.01 3.69 2di8A13 GLY 111 HA3 0.00 0.18 0.35 -0.51 4.01 4.03