============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 8 1.000 4.950 22.105 4.888 -99.200 -91.000 HIS 11 0.900 10.665 12.177 1.334 -99.200 -91.000 PHE 12 1.000 4.954 8.059 -1.020 -99.200 -91.000 TRP 43 1.040 -2.988 2.711 -1.997 -99.200 -91.000 TRP6 43 1.020 -0.858 2.036 -1.239 -99.200 -91.000 HIS 56 0.900 -7.615 -7.009 -2.658 -99.200 -91.000 HIS 66 0.900 -3.764 7.316 1.896 -99.200 -91.000 TYR 81 0.840 0.520 -4.159 -4.387 -99.200 -91.000 PHE 94 1.000 5.256 3.806 -2.229 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dm3A16 GLY 1 HA2 0.00 -0.03 0.20 -0.51 4.01 3.66 2dm3A16 GLY 1 HA3 0.00 -0.06 0.21 -0.51 4.01 3.65 2dm3A16 SER 2 H 0.00 0.23 0.13 -0.55 8.46 8.28 2dm3A16 SER 2 HA 0.00 0.08 0.56 -0.75 4.49 4.38 2dm3A16 SER 2 HB2 0.00 0.13 -0.13 -0.04 3.95 3.91 2dm3A16 SER 2 HB3 0.00 -0.05 -0.10 -0.04 3.93 3.74 2dm3A16 SER 3 H 0.00 0.17 0.15 -0.55 8.46 8.23 2dm3A16 SER 3 HA 0.01 0.17 0.88 -0.75 4.49 4.80 2dm3A16 SER 3 HB2 0.00 -0.01 0.00 -0.04 3.95 3.91 2dm3A16 SER 3 HB3 0.00 0.04 0.01 -0.04 3.93 3.93 2dm3A16 GLY 4 H 0.02 0.22 0.04 -0.55 8.43 8.16 2dm3A16 GLY 4 HA2 0.01 0.10 0.71 -0.51 4.01 4.32 2dm3A16 GLY 4 HA3 0.02 0.07 0.32 -0.51 4.01 3.90 2dm3A16 SER 5 H -0.00 0.17 -0.03 -0.55 8.46 8.05 2dm3A16 SER 5 HA 0.07 0.27 0.88 -0.75 4.49 4.96 2dm3A16 SER 5 HB2 -0.01 -0.03 0.07 -0.04 3.95 3.93 2dm3A16 SER 5 HB3 0.01 0.05 0.14 -0.04 3.93 4.09 2dm3A16 SER 6 H 0.01 0.06 -0.16 -0.55 8.46 7.82 2dm3A16 SER 6 HA -0.10 -0.03 0.38 -0.75 4.49 3.99 2dm3A16 SER 6 HB2 -0.04 0.02 0.09 -0.04 3.95 3.98 2dm3A16 SER 6 HB3 -0.01 -0.06 0.10 -0.04 3.93 3.92 2dm3A16 GLY 7 H -0.19 0.00 0.17 -0.55 8.43 7.87 2dm3A16 GLY 7 HA2 -0.74 0.06 0.43 -0.51 4.01 3.25 2dm3A16 GLY 7 HA3 -0.28 0.07 0.42 -0.51 4.01 3.71 2dm3A16 PHE 8 H -0.38 0.10 0.33 -0.55 8.34 7.85 2dm3A16 PHE 8 HA -0.01 0.18 0.94 -0.75 4.62 4.97 2dm3A16 PHE 8 HB2 -0.02 -0.02 -0.03 -0.04 3.15 3.04 2dm3A16 PHE 8 HB3 -0.01 0.03 0.05 -0.04 3.06 3.09 2dm3A16 PHE 8 HD2 -0.01 -0.03 -0.15 -0.04 7.28 7.05 2dm3A16 PHE 8 HE2 -0.01 -0.03 -0.08 -0.04 7.38 7.22 2dm3A16 PHE 8 HZ -0.00 -0.05 -0.07 -0.04 7.32 7.16 2dm3A16 ARG 9 H 0.11 0.13 0.11 -0.55 8.46 8.26 2dm3A16 ARG 9 HA 0.01 -0.04 0.37 -0.75 4.34 3.93 2dm3A16 ARG 9 HB2 0.03 -0.01 0.07 -0.04 1.90 1.95 2dm3A16 ARG 9 HB3 0.03 0.01 -0.02 -0.04 1.80 1.77 2dm3A16 ARG 9 HG2 0.00 0.12 -0.18 -0.04 1.67 1.57 2dm3A16 ARG 9 HG3 -0.00 -0.08 -0.04 -0.04 1.67 1.51 2dm3A16 ARG 9 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.10 2dm3A16 ARG 9 HD3 0.00 0.04 -0.03 -0.04 3.22 3.19 2dm3A16 PRO 10 HA -0.09 0.26 0.39 -0.51 4.44 4.50 2dm3A16 PRO 10 HB2 -0.22 -0.01 -0.02 -0.04 2.28 1.99 2dm3A16 PRO 10 HB3 -0.12 0.01 -0.08 -0.04 2.02 1.79 2dm3A16 PRO 10 HG2 -0.06 -0.00 -0.03 -0.04 2.03 1.89 2dm3A16 PRO 10 HG3 -0.06 0.01 -0.11 -0.04 2.03 1.83 2dm3A16 PRO 10 HD2 -0.02 0.04 0.07 -0.04 3.68 3.73 2dm3A16 PRO 10 HD3 -0.03 0.02 0.11 -0.04 3.65 3.71 2dm3A16 HIS 11 H -0.06 0.56 0.32 -0.55 8.41 8.69 2dm3A16 HIS 11 HA -0.16 0.12 0.91 -0.75 4.63 4.75 2dm3A16 HIS 11 HB2 -0.04 0.00 -0.09 -0.04 3.26 3.09 2dm3A16 HIS 11 HB3 -0.05 0.08 0.07 -0.04 3.20 3.25 2dm3A16 HIS 11 HD2 -0.03 -0.04 -0.09 -0.04 6.97 6.77 2dm3A16 HIS 11 HE1 0.03 -0.00 -0.03 -0.04 7.75 7.70 2dm3A16 PHE 12 H -0.17 0.16 0.07 -0.55 8.34 7.84 2dm3A16 PHE 12 HA -0.28 0.18 0.71 -0.75 4.62 4.47 2dm3A16 PHE 12 HB2 -0.26 -0.02 0.11 -0.04 3.15 2.94 2dm3A16 PHE 12 HB3 -0.37 0.04 -0.07 -0.04 3.06 2.62 2dm3A16 PHE 12 HD2 -0.16 0.11 -0.13 -0.04 7.28 7.05 2dm3A16 PHE 12 HE2 -0.00 -0.04 -0.29 -0.04 7.38 7.01 2dm3A16 PHE 12 HZ 0.03 -0.05 -0.27 -0.04 7.32 6.99 2dm3A16 LEU 13 H -0.20 0.19 0.18 -0.55 8.37 7.99 2dm3A16 LEU 13 HA -0.25 0.08 0.43 -0.75 4.35 3.85 2dm3A16 LEU 13 HB2 -0.08 -0.06 0.05 -0.04 1.64 1.50 2dm3A16 LEU 13 HB3 -0.05 -0.00 -0.02 -0.04 1.64 1.53 2dm3A16 LEU 13 HG -0.06 -0.02 -0.01 -0.04 1.64 1.52 2dm3A16 LEU 13 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 2dm3A16 LEU 13 HD23 -0.21 -0.04 0.04 -0.04 0.89 0.63 2dm3A16 GLN 14 H -0.06 0.18 -0.03 -0.55 8.47 8.01 2dm3A16 GLN 14 HA -0.04 0.17 0.77 -0.75 4.36 4.50 2dm3A16 GLN 14 HB2 -0.02 0.01 -0.21 -0.04 2.15 1.88 2dm3A16 GLN 14 HB3 -0.02 -0.08 0.04 -0.04 2.02 1.92 2dm3A16 GLN 14 HG2 -0.01 -0.05 -0.08 -0.04 2.40 2.22 2dm3A16 GLN 14 HG3 -0.03 0.07 -0.12 -0.04 2.39 2.28 2dm3A16 GLN 14 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2dm3A16 GLN 14 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.64 2dm3A16 ALA 15 H -0.07 0.24 0.14 -0.55 8.40 8.16 2dm3A16 ALA 15 HA -0.21 0.20 0.97 -0.75 4.34 4.55 2dm3A16 ALA 15 HB3 -0.49 0.01 -0.02 -0.04 1.41 0.86 2dm3A16 PRO 16 HA 0.01 0.05 0.42 -0.51 4.44 4.41 2dm3A16 PRO 16 HB2 0.05 0.07 0.11 -0.04 2.28 2.47 2dm3A16 PRO 16 HB3 0.03 -0.01 0.14 -0.04 2.02 2.13 2dm3A16 PRO 16 HG2 0.16 0.05 -0.05 -0.04 2.03 2.16 2dm3A16 PRO 16 HG3 0.09 -0.04 -0.01 -0.04 2.03 2.03 2dm3A16 PRO 16 HD2 -0.08 0.06 0.17 -0.04 3.68 3.79 2dm3A16 PRO 16 HD3 -0.02 0.40 0.16 -0.04 3.65 4.16 2dm3A16 GLY 17 H 0.04 0.09 0.05 -0.55 8.43 8.06 2dm3A16 GLY 17 HA2 0.07 0.20 0.80 -0.51 4.01 4.56 2dm3A16 GLY 17 HA3 0.04 -0.02 0.40 -0.51 4.01 3.92 2dm3A16 ASP 18 H 0.03 0.13 0.16 -0.55 8.40 8.18 2dm3A16 ASP 18 HA 0.04 0.25 0.64 -0.75 4.63 4.81 2dm3A16 ASP 18 HB2 0.02 0.02 0.04 -0.04 2.71 2.75 2dm3A16 ASP 18 HB3 0.03 -0.02 0.12 -0.04 2.70 2.79 2dm3A16 LEU 19 H 0.04 0.42 0.43 -0.55 8.37 8.72 2dm3A16 LEU 19 HA 0.02 0.16 0.90 -0.75 4.35 4.67 2dm3A16 LEU 19 HB2 0.02 0.02 0.11 -0.04 1.64 1.76 2dm3A16 LEU 19 HB3 0.01 -0.01 0.08 -0.04 1.64 1.68 2dm3A16 LEU 19 HG 0.03 0.18 -0.08 -0.04 1.64 1.72 2dm3A16 LEU 19 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 2dm3A16 LEU 19 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 2dm3A16 THR 20 H 0.01 0.21 0.16 -0.55 8.28 8.11 2dm3A16 THR 20 HA 0.02 0.27 0.97 -0.75 4.39 4.88 2dm3A16 THR 20 HB 0.01 -0.01 0.10 -0.04 4.32 4.38 2dm3A16 THR 20 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.02 2dm3A16 VAL 21 H 0.01 0.56 0.20 -0.55 8.24 8.47 2dm3A16 VAL 21 HA -0.00 0.09 0.85 -0.75 4.13 4.32 2dm3A16 VAL 21 HB 0.00 0.01 -0.02 -0.04 2.12 2.07 2dm3A16 VAL 21 HG13 -0.01 0.05 -0.26 -0.04 0.97 0.70 2dm3A16 VAL 21 HG23 -0.01 -0.03 -0.24 -0.04 0.95 0.63 2dm3A16 GLN 22 H -0.00 0.11 0.10 -0.55 8.47 8.13 2dm3A16 GLN 22 HA 0.00 0.06 0.51 -0.75 4.36 4.18 2dm3A16 GLN 22 HB2 -0.00 -0.04 0.09 -0.04 2.15 2.16 2dm3A16 GLN 22 HB3 -0.00 0.00 -0.07 -0.04 2.02 1.91 2dm3A16 GLN 22 HG2 0.00 0.17 -0.01 -0.04 2.40 2.52 2dm3A16 GLN 22 HG3 -0.00 -0.05 -0.00 -0.04 2.39 2.29 2dm3A16 GLN 22 HE21 -0.00 -0.08 -0.06 -0.04 6.97 6.78 2dm3A16 GLN 22 HE22 -0.00 0.07 0.01 -0.04 7.69 7.72 2dm3A16 GLU 23 H -0.00 0.57 0.17 -0.55 8.60 8.79 2dm3A16 GLU 23 HA -0.00 0.05 0.38 -0.75 4.29 3.96 2dm3A16 GLU 23 HB2 0.00 0.02 -0.03 -0.04 2.09 2.04 2dm3A16 GLU 23 HB3 -0.00 -0.10 0.11 -0.04 1.99 1.96 2dm3A16 GLU 23 HG2 -0.00 0.31 0.16 -0.04 2.34 2.76 2dm3A16 GLU 23 HG3 0.00 -0.13 0.04 -0.04 2.34 2.21 2dm3A16 GLY 24 H -0.01 0.36 0.34 -0.55 8.43 8.57 2dm3A16 GLY 24 HA2 -0.02 -0.11 0.44 -0.51 4.01 3.81 2dm3A16 GLY 24 HA3 -0.01 0.14 0.73 -0.51 4.01 4.35 2dm3A16 LYS 25 H -0.02 0.26 -0.13 -0.55 8.42 7.98 2dm3A16 LYS 25 HA -0.02 0.17 0.77 -0.75 4.32 4.48 2dm3A16 LYS 25 HB2 -0.01 0.25 -0.04 -0.04 1.87 2.02 2dm3A16 LYS 25 HB3 -0.02 0.02 0.07 -0.04 1.79 1.82 2dm3A16 LYS 25 HG2 -0.01 0.02 -0.31 -0.04 1.46 1.12 2dm3A16 LYS 25 HG3 -0.01 -0.10 -0.04 -0.04 1.46 1.27 2dm3A16 LYS 25 HD2 -0.01 0.00 0.07 -0.04 1.69 1.71 2dm3A16 LYS 25 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 2dm3A16 LYS 25 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.95 2dm3A16 LYS 25 HE3 -0.01 0.03 0.08 -0.04 2.99 3.04 2dm3A16 LEU 26 H -0.02 0.10 0.14 -0.55 8.37 8.04 2dm3A16 LEU 26 HA -0.04 0.22 0.68 -0.75 4.35 4.45 2dm3A16 LEU 26 HB2 -0.03 0.01 0.06 -0.04 1.64 1.64 2dm3A16 LEU 26 HB3 -0.03 -0.04 0.15 -0.04 1.64 1.68 2dm3A16 LEU 26 HG -0.03 -0.01 -0.07 -0.04 1.64 1.49 2dm3A16 LEU 26 HD13 -0.04 -0.02 -0.39 -0.04 0.93 0.44 2dm3A16 LEU 26 HD23 -0.05 0.01 -0.11 -0.04 0.89 0.70 2dm3A16 CYS 27 H -0.06 0.58 0.22 -0.55 8.50 8.70 2dm3A16 CYS 27 HA -0.04 0.13 0.95 -0.75 4.58 4.88 2dm3A16 CYS 27 HB2 -0.03 -0.00 -0.12 -0.04 2.97 2.77 2dm3A16 CYS 27 HB3 -0.06 0.05 0.16 -0.04 2.97 3.08 2dm3A16 ARG 28 H -0.04 0.17 0.08 -0.55 8.46 8.12 2dm3A16 ARG 28 HA -0.08 0.18 0.85 -0.75 4.34 4.53 2dm3A16 ARG 28 HB2 -0.04 -0.00 -0.06 -0.04 1.90 1.76 2dm3A16 ARG 28 HB3 -0.03 0.00 0.00 -0.04 1.80 1.73 2dm3A16 ARG 28 HG2 -0.03 -0.02 -0.29 -0.04 1.67 1.30 2dm3A16 ARG 28 HG3 -0.04 -0.02 -0.06 -0.04 1.67 1.50 2dm3A16 ARG 28 HD2 -0.03 0.01 -0.08 -0.04 3.22 3.08 2dm3A16 ARG 28 HD3 -0.02 -0.00 -0.09 -0.04 3.22 3.07 2dm3A16 MET 29 H -0.08 0.16 -0.02 -0.55 8.47 7.99 2dm3A16 MET 29 HA -0.02 0.14 0.83 -0.75 4.52 4.72 2dm3A16 MET 29 HB2 -0.19 -0.01 0.14 -0.04 2.15 2.05 2dm3A16 MET 29 HB3 0.01 0.02 -0.05 -0.04 2.03 1.97 2dm3A16 MET 29 HG2 -0.06 0.05 -0.02 -0.04 2.63 2.56 2dm3A16 MET 29 HG3 -0.17 0.06 -0.37 -0.04 2.56 2.04 2dm3A16 MET 29 HE3 -0.64 0.01 -0.09 -0.04 2.10 1.33 2dm3A16 ASP 30 H 0.02 0.19 0.07 -0.55 8.40 8.13 2dm3A16 ASP 30 HA 0.06 0.19 0.95 -0.75 4.63 5.08 2dm3A16 ASP 30 HB2 0.02 0.04 -0.07 -0.04 2.71 2.66 2dm3A16 ASP 30 HB3 0.02 -0.01 -0.04 -0.04 2.70 2.63 2dm3A16 CYS 31 H 0.14 0.58 0.29 -0.55 8.50 8.96 2dm3A16 CYS 31 HA -0.02 0.33 1.06 -0.75 4.58 5.20 2dm3A16 CYS 31 HB2 -0.16 0.02 0.02 -0.04 2.97 2.81 2dm3A16 CYS 31 HB3 0.14 -0.04 -0.15 -0.04 2.97 2.88 2dm3A16 LYS 32 H 0.00 0.58 0.33 -0.55 8.42 8.78 2dm3A16 LYS 32 HA 0.07 0.21 1.13 -0.75 4.32 4.97 2dm3A16 LYS 32 HB2 0.02 0.01 -0.01 -0.04 1.87 1.86 2dm3A16 LYS 32 HB3 -0.01 -0.06 0.14 -0.04 1.79 1.83 2dm3A16 LYS 32 HG2 -0.04 -0.14 -0.26 -0.04 1.46 0.98 2dm3A16 LYS 32 HG3 0.00 0.14 0.01 -0.04 1.46 1.57 2dm3A16 LYS 32 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 2dm3A16 LYS 32 HD3 -0.02 -0.03 -0.07 -0.04 1.68 1.51 2dm3A16 LYS 32 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2dm3A16 LYS 32 HE3 -0.02 0.01 -0.10 -0.04 2.99 2.84 2dm3A16 VAL 33 H 0.01 0.60 0.30 -0.55 8.24 8.60 2dm3A16 VAL 33 HA -0.21 0.04 0.80 -0.75 4.13 4.01 2dm3A16 VAL 33 HB -0.31 -0.02 -0.29 -0.04 2.12 1.46 2dm3A16 VAL 33 HG13 -0.07 0.06 -0.01 -0.04 0.97 0.91 2dm3A16 VAL 33 HG23 -0.50 0.02 -0.34 -0.04 0.95 0.08 2dm3A16 SER 34 H -0.15 0.47 0.25 -0.55 8.46 8.48 2dm3A16 SER 34 HA -0.01 0.17 0.88 -0.75 4.49 4.78 2dm3A16 SER 34 HB2 -0.03 -0.00 0.07 -0.04 3.95 3.95 2dm3A16 SER 34 HB3 -0.05 -0.06 0.10 -0.04 3.93 3.89 2dm3A16 GLY 35 H 0.08 0.26 0.21 -0.55 8.43 8.43 2dm3A16 GLY 35 HA2 0.23 -0.01 0.31 -0.51 4.01 4.03 2dm3A16 GLY 35 HA3 0.04 0.07 0.31 -0.51 4.01 3.92 2dm3A16 LEU 36 H -0.02 0.10 0.29 -0.55 8.37 8.19 2dm3A16 LEU 36 HA -0.02 0.10 0.76 -0.75 4.35 4.43 2dm3A16 LEU 36 HB2 0.05 0.01 -0.17 -0.04 1.64 1.49 2dm3A16 LEU 36 HB3 -0.46 -0.03 0.08 -0.04 1.64 1.19 2dm3A16 LEU 36 HG -0.01 -0.02 0.10 -0.04 1.64 1.67 2dm3A16 LEU 36 HD13 0.06 0.00 -0.02 -0.04 0.93 0.94 2dm3A16 LEU 36 HD23 -0.11 0.02 -0.08 -0.04 0.89 0.68 2dm3A16 PRO 37 HA -0.04 0.11 0.35 -0.51 4.44 4.36 2dm3A16 PRO 37 HB2 -0.02 0.02 0.15 -0.04 2.28 2.39 2dm3A16 PRO 37 HB3 -0.03 0.04 0.15 -0.04 2.02 2.13 2dm3A16 PRO 37 HG2 -0.03 0.06 -0.03 -0.04 2.03 1.99 2dm3A16 PRO 37 HG3 -0.04 0.05 0.10 -0.04 2.03 2.10 2dm3A16 PRO 37 HD2 -0.07 -0.08 0.35 -0.04 3.68 3.84 2dm3A16 PRO 37 HD3 -0.08 0.11 0.24 -0.04 3.65 3.88 2dm3A16 THR 38 H -0.00 0.06 0.11 -0.55 8.28 7.90 2dm3A16 THR 38 HA 0.02 0.23 0.40 -0.75 4.39 4.29 2dm3A16 THR 38 HB 0.02 -0.09 0.13 -0.04 4.32 4.34 2dm3A16 THR 38 HG23 0.06 0.05 -0.19 -0.04 1.22 1.10 2dm3A16 PRO 39 HA -0.04 0.00 0.26 -0.51 4.44 4.15 2dm3A16 PRO 39 HB2 -0.12 -0.04 -0.26 -0.04 2.28 1.82 2dm3A16 PRO 39 HB3 -0.07 -0.02 -0.14 -0.04 2.02 1.74 2dm3A16 PRO 39 HG2 -0.08 -0.01 -0.01 -0.04 2.03 1.89 2dm3A16 PRO 39 HG3 -0.08 0.02 -0.22 -0.04 2.03 1.71 2dm3A16 PRO 39 HD2 0.00 0.08 0.18 -0.04 3.68 3.90 2dm3A16 PRO 39 HD3 -0.01 0.36 0.05 -0.04 3.65 4.02 2dm3A16 ASP 40 H -0.03 0.29 0.17 -0.55 8.40 8.27 2dm3A16 ASP 40 HA -0.02 0.05 0.57 -0.75 4.63 4.47 2dm3A16 ASP 40 HB2 0.01 -0.00 0.09 -0.04 2.71 2.76 2dm3A16 ASP 40 HB3 -0.02 0.10 0.23 -0.04 2.70 2.97 2dm3A16 LEU 41 H -0.13 0.19 0.20 -0.55 8.37 8.09 2dm3A16 LEU 41 HA -0.11 0.46 1.05 -0.75 4.35 4.99 2dm3A16 LEU 41 HB2 -0.27 -0.05 -0.19 -0.04 1.64 1.09 2dm3A16 LEU 41 HB3 -0.17 -0.02 -0.27 -0.04 1.64 1.13 2dm3A16 LEU 41 HG -0.58 -0.03 -0.04 -0.04 1.64 0.95 2dm3A16 LEU 41 HD13 -0.45 -0.02 -0.19 -0.04 0.93 0.23 2dm3A16 LEU 41 HD23 -0.51 0.00 -0.06 -0.04 0.89 0.28 2dm3A16 SER 42 H -0.14 0.27 0.24 -0.55 8.46 8.27 2dm3A16 SER 42 HA -0.00 0.17 0.97 -0.75 4.49 4.88 2dm3A16 SER 42 HB2 -0.01 0.01 -0.08 -0.04 3.95 3.83 2dm3A16 SER 42 HB3 -0.02 -0.02 0.03 -0.04 3.93 3.88 2dm3A16 TRP 43 H 0.26 0.17 0.17 -0.55 7.97 8.02 2dm3A16 TRP 43 HA 0.04 0.17 0.76 -0.75 4.62 4.83 2dm3A16 TRP 43 HB2 0.07 0.08 0.11 -0.04 3.23 3.45 2dm3A16 TRP 43 HB3 0.10 -0.01 -0.03 -0.04 3.23 3.25 2dm3A16 TRP 43 HD1 0.12 0.03 -0.02 -0.04 7.22 7.30 2dm3A16 TRP 43 HE1 0.28 0.01 -0.12 -0.04 10.20 10.33 2dm3A16 TRP 43 HE3 0.06 0.01 -0.11 -0.04 7.59 7.50 2dm3A16 TRP 43 HZ2 0.17 -0.03 -0.26 -0.04 7.44 7.28 2dm3A16 TRP 43 HZ3 0.02 0.03 -0.13 -0.04 7.13 7.01 2dm3A16 TRP 43 HH2 0.14 0.01 -0.16 -0.04 7.19 7.13 2dm3A16 GLN 44 H 0.27 0.33 0.24 -0.55 8.47 8.77 2dm3A16 GLN 44 HA 0.10 0.12 0.98 -0.75 4.36 4.80 2dm3A16 GLN 44 HB2 0.01 0.04 0.12 -0.04 2.15 2.28 2dm3A16 GLN 44 HB3 0.01 -0.08 -0.17 -0.04 2.02 1.74 2dm3A16 GLN 44 HG2 0.05 0.12 -0.32 -0.04 2.40 2.22 2dm3A16 GLN 44 HG3 0.01 0.06 -0.46 -0.04 2.39 1.96 2dm3A16 GLN 44 HE21 0.01 0.00 -0.17 -0.04 6.97 6.77 2dm3A16 GLN 44 HE22 -0.00 -0.01 -0.14 -0.04 7.69 7.50 2dm3A16 LEU 45 H 0.02 0.59 0.26 -0.55 8.37 8.69 2dm3A16 LEU 45 HA -0.29 0.21 1.07 -0.75 4.35 4.58 2dm3A16 LEU 45 HB2 -0.10 -0.02 -0.06 -0.04 1.64 1.42 2dm3A16 LEU 45 HB3 -0.08 -0.00 0.08 -0.04 1.64 1.59 2dm3A16 LEU 45 HG -0.22 0.02 -0.28 -0.04 1.64 1.12 2dm3A16 LEU 45 HD13 -1.12 0.02 -0.19 -0.04 0.93 -0.41 2dm3A16 LEU 45 HD23 -0.04 0.01 -0.09 -0.04 0.89 0.72 2dm3A16 ASP 46 H -0.20 0.51 0.27 -0.55 8.40 8.43 2dm3A16 ASP 46 HA -0.09 0.01 0.39 -0.75 4.63 4.18 2dm3A16 ASP 46 HB2 -0.11 0.02 -0.15 -0.04 2.71 2.43 2dm3A16 ASP 46 HB3 -0.07 0.16 0.18 -0.04 2.70 2.93 2dm3A16 GLY 47 H -0.06 0.09 -0.30 -0.55 8.43 7.61 2dm3A16 GLY 47 HA2 -0.03 -0.01 0.18 -0.51 4.01 3.64 2dm3A16 GLY 47 HA3 -0.03 0.10 0.44 -0.51 4.01 4.01 2dm3A16 LYS 48 H -0.03 0.15 -0.57 -0.55 8.42 7.41 2dm3A16 LYS 48 HA -0.01 0.21 0.85 -0.75 4.32 4.62 2dm3A16 LYS 48 HB2 -0.03 0.17 -0.02 -0.04 1.87 1.95 2dm3A16 LYS 48 HB3 -0.01 0.01 -0.03 -0.04 1.79 1.72 2dm3A16 LYS 48 HG2 -0.02 0.06 -0.53 -0.04 1.46 0.92 2dm3A16 LYS 48 HG3 -0.02 -0.03 -0.09 -0.04 1.46 1.28 2dm3A16 LYS 48 HD2 -0.01 0.03 0.06 -0.04 1.69 1.73 2dm3A16 LYS 48 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 2dm3A16 LYS 48 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.89 2dm3A16 LYS 48 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2dm3A16 PRO 49 HA 0.05 0.18 0.54 -0.51 4.44 4.69 2dm3A16 PRO 49 HB2 0.03 0.03 0.03 -0.04 2.28 2.33 2dm3A16 PRO 49 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 2dm3A16 PRO 49 HG2 0.01 0.01 0.15 -0.04 2.03 2.15 2dm3A16 PRO 49 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 2dm3A16 PRO 49 HD2 -0.00 0.10 0.19 -0.04 3.68 3.93 2dm3A16 PRO 49 HD3 0.00 0.16 0.16 -0.04 3.65 3.93 2dm3A16 VAL 50 H 0.10 0.31 0.27 -0.55 8.24 8.37 2dm3A16 VAL 50 HA -0.02 0.05 0.52 -0.75 4.13 3.93 2dm3A16 VAL 50 HB 0.07 -0.06 -0.00 -0.04 2.12 2.10 2dm3A16 VAL 50 HG13 0.24 0.05 -0.17 -0.04 0.97 1.05 2dm3A16 VAL 50 HG23 -0.05 -0.00 -0.19 -0.04 0.95 0.67 2dm3A16 ARG 51 H -0.05 0.13 0.19 -0.55 8.46 8.18 2dm3A16 ARG 51 HA 0.03 0.20 0.84 -0.75 4.34 4.66 2dm3A16 ARG 51 HB2 0.01 0.07 0.05 -0.04 1.90 1.99 2dm3A16 ARG 51 HB3 0.01 0.01 -0.01 -0.04 1.80 1.78 2dm3A16 ARG 51 HG2 -0.03 -0.02 0.12 -0.04 1.67 1.70 2dm3A16 ARG 51 HG3 -0.03 -0.01 -0.11 -0.04 1.67 1.47 2dm3A16 ARG 51 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 2dm3A16 ARG 51 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 2dm3A16 PRO 52 HA 0.03 0.04 0.41 -0.51 4.44 4.41 2dm3A16 PRO 52 HB2 0.02 0.09 0.04 -0.04 2.28 2.39 2dm3A16 PRO 52 HB3 0.02 -0.08 0.11 -0.04 2.02 2.03 2dm3A16 PRO 52 HG2 0.03 0.01 0.14 -0.04 2.03 2.17 2dm3A16 PRO 52 HG3 0.04 0.03 0.11 -0.04 2.03 2.17 2dm3A16 PRO 52 HD2 0.03 0.07 0.24 -0.04 3.68 3.98 2dm3A16 PRO 52 HD3 0.05 0.17 0.21 -0.04 3.65 4.03 2dm3A16 ASP 53 H 0.11 0.40 0.38 -0.55 8.40 8.74 2dm3A16 ASP 53 HA 0.04 0.21 0.81 -0.75 4.63 4.94 2dm3A16 ASP 53 HB2 0.08 0.15 -0.11 -0.04 2.71 2.79 2dm3A16 ASP 53 HB3 0.21 -0.23 0.09 -0.04 2.70 2.74 2dm3A16 SER 54 H 0.04 0.14 0.15 -0.55 8.46 8.24 2dm3A16 SER 54 HA 0.01 0.09 0.33 -0.75 4.49 4.16 2dm3A16 SER 54 HB2 0.01 -0.01 0.15 -0.04 3.95 4.06 2dm3A16 SER 54 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 2dm3A16 ALA 55 H 0.03 -0.18 -0.58 -0.55 8.40 7.13 2dm3A16 ALA 55 HA -0.09 0.48 0.88 -0.75 4.34 4.86 2dm3A16 ALA 55 HB3 -0.23 -0.03 -0.14 -0.04 1.41 0.96 2dm3A16 HIS 56 H 0.08 -0.12 0.03 -0.55 8.41 7.86 2dm3A16 HIS 56 HA -0.07 0.20 0.70 -0.75 4.63 4.71 2dm3A16 HIS 56 HB2 -0.03 -0.15 0.22 -0.04 3.26 3.27 2dm3A16 HIS 56 HB3 -0.07 0.06 -0.04 -0.04 3.20 3.11 2dm3A16 HIS 56 HD2 -0.01 0.05 -0.08 -0.04 6.97 6.88 2dm3A16 HIS 56 HE1 0.00 -0.04 -0.04 -0.04 7.75 7.63 2dm3A16 LYS 57 H -0.05 0.84 0.39 -0.55 8.42 9.05 2dm3A16 LYS 57 HA -0.01 0.10 0.97 -0.75 4.32 4.62 2dm3A16 LYS 57 HB2 -0.02 0.11 -0.14 -0.04 1.87 1.78 2dm3A16 LYS 57 HB3 -0.05 -0.02 0.14 -0.04 1.79 1.82 2dm3A16 LYS 57 HG2 -0.03 -0.07 -0.26 -0.04 1.46 1.05 2dm3A16 LYS 57 HG3 -0.02 0.02 -0.01 -0.04 1.46 1.41 2dm3A16 LYS 57 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 2dm3A16 LYS 57 HD3 -0.02 0.06 -0.05 -0.04 1.68 1.63 2dm3A16 LYS 57 HE2 -0.03 -0.05 -0.08 -0.04 2.99 2.79 2dm3A16 LYS 57 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.85 2dm3A16 MET 58 H -0.02 0.17 0.16 -0.55 8.47 8.23 2dm3A16 MET 58 HA -0.11 0.27 1.10 -0.75 4.52 5.02 2dm3A16 MET 58 HB2 0.02 -0.02 0.11 -0.04 2.15 2.23 2dm3A16 MET 58 HB3 0.07 0.04 0.01 -0.04 2.03 2.12 2dm3A16 MET 58 HG2 -0.06 0.03 -0.05 -0.04 2.63 2.51 2dm3A16 MET 58 HG3 -0.41 0.01 -0.06 -0.04 2.56 2.06 2dm3A16 MET 58 HE3 -0.04 0.02 -0.33 -0.04 2.10 1.71 2dm3A16 LEU 59 H -0.03 0.55 0.42 -0.55 8.37 8.77 2dm3A16 LEU 59 HA -0.04 0.18 0.97 -0.75 4.35 4.71 2dm3A16 LEU 59 HB2 -0.02 -0.04 0.13 -0.04 1.64 1.67 2dm3A16 LEU 59 HB3 -0.03 -0.03 0.05 -0.04 1.64 1.58 2dm3A16 LEU 59 HG -0.04 0.02 -0.25 -0.04 1.64 1.34 2dm3A16 LEU 59 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 2dm3A16 LEU 59 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.77 2dm3A16 VAL 60 H -0.07 0.19 0.10 -0.55 8.24 7.91 2dm3A16 VAL 60 HA -0.46 0.19 0.91 -0.75 4.13 4.01 2dm3A16 VAL 60 HB -0.06 -0.02 0.14 -0.04 2.12 2.14 2dm3A16 VAL 60 HG13 -0.01 0.00 -0.21 -0.04 0.97 0.71 2dm3A16 VAL 60 HG23 -0.12 0.06 -0.23 -0.04 0.95 0.62 2dm3A16 ARG 61 H -0.08 0.45 0.06 -0.55 8.46 8.34 2dm3A16 ARG 61 HA -0.01 0.09 0.72 -0.75 4.34 4.39 2dm3A16 ARG 61 HB2 0.02 0.30 0.32 -0.04 1.90 2.50 2dm3A16 ARG 61 HB3 0.02 -0.13 0.07 -0.04 1.80 1.72 2dm3A16 ARG 61 HG2 0.00 -0.02 0.04 -0.04 1.67 1.66 2dm3A16 ARG 61 HG3 -0.01 -0.01 -0.04 -0.04 1.67 1.57 2dm3A16 ARG 61 HD2 0.02 0.08 -0.02 -0.04 3.22 3.26 2dm3A16 ARG 61 HD3 0.02 -0.05 0.02 -0.04 3.22 3.17 2dm3A16 GLU 62 H 0.01 0.21 0.20 -0.55 8.60 8.47 2dm3A16 GLU 62 HA 0.03 0.09 0.28 -0.75 4.29 3.93 2dm3A16 GLU 62 HB2 0.01 0.02 0.18 -0.04 2.09 2.26 2dm3A16 GLU 62 HB3 0.02 -0.04 0.08 -0.04 1.99 2.00 2dm3A16 GLU 62 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 2dm3A16 GLU 62 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 2dm3A16 ASN 63 H 0.02 -0.01 -0.25 -0.55 8.53 7.75 2dm3A16 ASN 63 HA 0.03 0.02 0.34 -0.75 4.76 4.40 2dm3A16 ASN 63 HB2 0.02 -0.01 0.07 -0.04 2.88 2.92 2dm3A16 ASN 63 HB3 0.03 -0.10 0.03 -0.04 2.79 2.70 2dm3A16 ASN 63 HD21 0.02 -0.02 -0.00 -0.04 7.03 6.98 2dm3A16 ASN 63 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 2dm3A16 GLY 64 H 0.05 -0.01 -0.15 -0.55 8.43 7.78 2dm3A16 GLY 64 HA2 0.10 0.06 0.28 -0.51 4.01 3.94 2dm3A16 GLY 64 HA3 0.05 0.22 0.95 -0.51 4.01 4.72 2dm3A16 VAL 65 H 0.09 0.16 0.19 -0.55 8.24 8.13 2dm3A16 VAL 65 HA 0.13 0.22 1.12 -0.75 4.13 4.85 2dm3A16 VAL 65 HB 0.05 -0.13 0.12 -0.04 2.12 2.13 2dm3A16 VAL 65 HG13 0.07 0.06 -0.16 -0.04 0.97 0.90 2dm3A16 VAL 65 HG23 0.04 0.00 -0.11 -0.04 0.95 0.85 2dm3A16 HIS 66 H 0.31 0.36 0.25 -0.55 8.41 8.78 2dm3A16 HIS 66 HA 0.16 0.20 0.91 -0.75 4.63 5.15 2dm3A16 HIS 66 HB2 0.26 0.01 0.07 -0.04 3.26 3.56 2dm3A16 HIS 66 HB3 0.55 -0.02 -0.01 -0.04 3.20 3.69 2dm3A16 HIS 66 HD2 0.09 -0.08 -0.26 -0.04 6.97 6.67 2dm3A16 HIS 66 HE1 0.14 0.02 -0.01 -0.04 7.75 7.85 2dm3A16 SER 67 H 0.15 0.36 0.32 -0.55 8.46 8.74 2dm3A16 SER 67 HA 0.12 0.33 0.94 -0.75 4.49 5.13 2dm3A16 SER 67 HB2 0.02 -0.08 0.06 -0.04 3.95 3.91 2dm3A16 SER 67 HB3 -0.01 -0.04 -0.01 -0.04 3.93 3.82 2dm3A16 LEU 68 H -0.19 0.34 0.19 -0.55 8.37 8.17 2dm3A16 LEU 68 HA -0.37 0.20 1.00 -0.75 4.35 4.43 2dm3A16 LEU 68 HB2 -1.68 -0.01 -0.05 -0.04 1.64 -0.14 2dm3A16 LEU 68 HB3 -0.80 -0.01 0.15 -0.04 1.64 0.93 2dm3A16 LEU 68 HG -0.41 0.02 -0.28 -0.04 1.64 0.93 2dm3A16 LEU 68 HD13 -0.45 0.01 -0.18 -0.04 0.93 0.26 2dm3A16 LEU 68 HD23 -0.77 -0.01 -0.11 -0.04 0.89 -0.04 2dm3A16 ILE 69 H -0.15 0.57 0.24 -0.55 8.25 8.36 2dm3A16 ILE 69 HA -0.12 0.15 0.86 -0.75 4.18 4.32 2dm3A16 ILE 69 HB -0.07 0.09 0.18 -0.04 1.89 2.05 2dm3A16 ILE 69 HG12 -0.06 -0.08 -0.06 -0.04 1.49 1.26 2dm3A16 ILE 69 HG13 -0.08 -0.05 -0.11 -0.04 1.21 0.93 2dm3A16 ILE 69 HG23 -0.06 0.00 -0.16 -0.04 0.93 0.67 2dm3A16 ILE 69 HD13 -0.04 0.00 -0.05 -0.04 0.88 0.75 2dm3A16 ILE 70 H -0.11 0.62 0.31 -0.55 8.25 8.52 2dm3A16 ILE 70 HA -0.18 0.16 0.94 -0.75 4.18 4.35 2dm3A16 ILE 70 HB -0.09 -0.01 0.14 -0.04 1.89 1.89 2dm3A16 ILE 70 HG12 0.04 -0.04 -0.18 -0.04 1.49 1.26 2dm3A16 ILE 70 HG13 -0.14 0.06 -0.42 -0.04 1.21 0.67 2dm3A16 ILE 70 HG23 -0.27 0.04 -0.10 -0.04 0.93 0.56 2dm3A16 ILE 70 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 2dm3A16 GLU 71 H -0.18 0.43 0.02 -0.55 8.60 8.32 2dm3A16 GLU 71 HA -0.09 -0.11 0.38 -0.75 4.29 3.72 2dm3A16 GLU 71 HB2 -0.07 -0.03 -0.38 -0.04 2.09 1.57 2dm3A16 GLU 71 HB3 -0.06 0.05 -0.01 -0.04 1.99 1.92 2dm3A16 GLU 71 HG2 -0.05 0.02 -0.10 -0.04 2.34 2.17 2dm3A16 GLU 71 HG3 -0.04 -0.07 -0.08 -0.04 2.34 2.10 2dm3A16 PRO 72 HA -0.06 0.17 0.20 -0.51 4.44 4.25 2dm3A16 PRO 72 HB2 -0.04 -0.04 0.07 -0.04 2.28 2.23 2dm3A16 PRO 72 HB3 -0.04 0.10 0.10 -0.04 2.02 2.14 2dm3A16 PRO 72 HG2 -0.05 -0.04 -0.09 -0.04 2.03 1.81 2dm3A16 PRO 72 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 2dm3A16 PRO 72 HD2 -0.07 0.05 0.26 -0.04 3.68 3.88 2dm3A16 PRO 72 HD3 -0.05 0.12 0.18 -0.04 3.65 3.86 2dm3A16 VAL 73 H -0.04 0.08 0.13 -0.55 8.24 7.86 2dm3A16 VAL 73 HA -0.06 0.19 0.88 -0.75 4.13 4.38 2dm3A16 VAL 73 HB -0.02 -0.14 0.16 -0.04 2.12 2.07 2dm3A16 VAL 73 HG13 0.00 -0.02 -0.19 -0.04 0.97 0.73 2dm3A16 VAL 73 HG23 -0.05 0.02 -0.20 -0.04 0.95 0.69 2dm3A16 THR 74 H 0.00 0.22 0.13 -0.55 8.28 8.08 2dm3A16 THR 74 HA 0.00 0.23 0.93 -0.75 4.39 4.81 2dm3A16 THR 74 HB 0.02 -0.03 0.14 -0.04 4.32 4.41 2dm3A16 THR 74 HG23 0.00 0.07 -0.22 -0.04 1.22 1.02 2dm3A16 SER 75 H 0.01 0.20 0.15 -0.55 8.46 8.27 2dm3A16 SER 75 HA 0.02 0.14 0.37 -0.75 4.49 4.27 2dm3A16 SER 75 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 2dm3A16 SER 75 HB3 0.01 0.04 0.02 -0.04 3.93 3.95 2dm3A16 ARG 76 H 0.03 -0.05 -0.45 -0.55 8.46 7.44 2dm3A16 ARG 76 HA 0.01 0.18 0.44 -0.75 4.34 4.21 2dm3A16 ARG 76 HB2 0.02 -0.06 0.03 -0.04 1.90 1.86 2dm3A16 ARG 76 HB3 0.05 -0.02 -0.08 -0.04 1.80 1.72 2dm3A16 ARG 76 HG2 0.01 -0.01 -0.04 -0.04 1.67 1.59 2dm3A16 ARG 76 HG3 0.00 0.07 -0.01 -0.04 1.67 1.69 2dm3A16 ARG 76 HD2 -0.01 0.05 0.01 -0.04 3.22 3.22 2dm3A16 ARG 76 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.19 2dm3A16 ASP 77 H 0.06 0.22 -0.36 -0.55 8.40 7.77 2dm3A16 ASP 77 HA 0.15 0.07 0.35 -0.75 4.63 4.45 2dm3A16 ASP 77 HB2 0.07 0.16 0.08 -0.04 2.71 2.99 2dm3A16 ASP 77 HB3 0.15 0.04 -0.04 -0.04 2.70 2.80 2dm3A16 ALA 78 H 0.04 0.09 -0.50 -0.55 8.40 7.48 2dm3A16 ALA 78 HA 0.08 0.07 0.39 -0.75 4.34 4.12 2dm3A16 ALA 78 HB3 0.02 -0.05 0.11 -0.04 1.41 1.45 2dm3A16 GLY 79 H 0.06 0.34 0.38 -0.55 8.43 8.65 2dm3A16 GLY 79 HA2 -0.04 -0.04 0.36 -0.51 4.01 3.78 2dm3A16 GLY 79 HA3 -0.12 0.15 0.58 -0.51 4.01 4.11 2dm3A16 ILE 80 H -0.10 0.11 0.22 -0.55 8.25 7.93 2dm3A16 ILE 80 HA 0.03 0.38 1.01 -0.75 4.18 4.85 2dm3A16 ILE 80 HB -0.05 -0.07 0.19 -0.04 1.89 1.91 2dm3A16 ILE 80 HG12 -0.01 -0.00 -0.01 -0.04 1.49 1.42 2dm3A16 ILE 80 HG13 0.01 0.05 -0.11 -0.04 1.21 1.11 2dm3A16 ILE 80 HG23 -0.03 0.00 -0.14 -0.04 0.93 0.72 2dm3A16 ILE 80 HD13 -0.00 0.00 -0.17 -0.04 0.88 0.67 2dm3A16 TYR 81 H 0.18 0.43 0.33 -0.55 8.29 8.67 2dm3A16 TYR 81 HA 0.02 0.23 1.07 -0.75 4.56 5.13 2dm3A16 TYR 81 HB2 0.06 -0.02 0.15 -0.04 3.06 3.22 2dm3A16 TYR 81 HB3 0.20 -0.00 -0.03 -0.04 2.98 3.11 2dm3A16 TYR 81 HD2 0.08 -0.00 -0.10 -0.04 7.15 7.09 2dm3A16 TYR 81 HE2 0.00 0.01 -0.07 -0.04 6.85 6.75 2dm3A16 THR 82 H 0.01 0.68 0.42 -0.55 8.28 8.84 2dm3A16 THR 82 HA -0.21 0.18 0.95 -0.75 4.39 4.55 2dm3A16 THR 82 HB -0.05 -0.03 0.10 -0.04 4.32 4.30 2dm3A16 THR 82 HG23 -0.08 0.00 -0.12 -0.04 1.22 0.99 2dm3A16 CYS 83 H -0.38 0.33 0.30 -0.55 8.50 8.20 2dm3A16 CYS 83 HA -0.22 0.41 1.02 -0.75 4.58 5.04 2dm3A16 CYS 83 HB2 -0.69 -0.01 -0.15 -0.04 2.97 2.08 2dm3A16 CYS 83 HB3 -0.62 0.02 0.06 -0.04 2.97 2.39 2dm3A16 ILE 84 H -0.12 0.29 0.23 -0.55 8.25 8.10 2dm3A16 ILE 84 HA 0.06 0.30 1.18 -0.75 4.18 4.97 2dm3A16 ILE 84 HB -0.03 -0.04 0.12 -0.04 1.89 1.90 2dm3A16 ILE 84 HG12 -0.01 -0.01 -0.12 -0.04 1.49 1.31 2dm3A16 ILE 84 HG13 -0.00 0.11 -0.19 -0.04 1.21 1.08 2dm3A16 ILE 84 HG23 -0.00 0.06 -0.14 -0.04 0.93 0.80 2dm3A16 ILE 84 HD13 -0.04 -0.03 -0.34 -0.04 0.88 0.43 2dm3A16 ALA 85 H 0.05 0.54 0.17 -0.55 8.40 8.61 2dm3A16 ALA 85 HA -0.08 0.29 0.79 -0.75 4.34 4.58 2dm3A16 ALA 85 HB3 -0.22 -0.01 -0.14 -0.04 1.41 1.00 2dm3A16 THR 86 H -0.05 0.72 0.26 -0.55 8.28 8.65 2dm3A16 THR 86 HA -0.04 0.15 1.18 -0.75 4.39 4.92 2dm3A16 THR 86 HB -0.02 -0.03 0.18 -0.04 4.32 4.40 2dm3A16 THR 86 HG23 -0.02 0.09 0.02 -0.04 1.22 1.26 2dm3A16 ASN 87 H -0.04 0.36 0.14 -0.55 8.53 8.44 2dm3A16 ASN 87 HA -0.03 0.20 0.86 -0.75 4.76 5.04 2dm3A16 ASN 87 HB2 -0.04 0.09 -0.09 -0.04 2.88 2.79 2dm3A16 ASN 87 HB3 -0.05 -0.01 -0.16 -0.04 2.79 2.53 2dm3A16 ASN 87 HD21 -0.04 0.08 -0.12 -0.04 7.03 6.91 2dm3A16 ASN 87 HD22 -0.03 0.19 0.01 -0.04 7.74 7.86 2dm3A16 ARG 88 H -0.04 0.17 0.03 -0.55 8.46 8.07 2dm3A16 ARG 88 HA -0.03 0.09 0.36 -0.75 4.34 4.00 2dm3A16 ARG 88 HB2 -0.05 -0.01 0.16 -0.04 1.90 1.97 2dm3A16 ARG 88 HB3 -0.07 0.05 0.19 -0.04 1.80 1.92 2dm3A16 ARG 88 HG2 -0.05 0.01 -0.12 -0.04 1.67 1.47 2dm3A16 ARG 88 HG3 -0.04 0.01 0.08 -0.04 1.67 1.68 2dm3A16 ARG 88 HD2 -0.07 0.01 0.07 -0.04 3.22 3.18 2dm3A16 ARG 88 HD3 -0.05 -0.02 0.03 -0.04 3.22 3.14 2dm3A16 ALA 89 H -0.05 0.04 -0.26 -0.55 8.40 7.59 2dm3A16 ALA 89 HA -0.03 0.05 0.33 -0.75 4.34 3.93 2dm3A16 ALA 89 HB3 -0.02 -0.03 -0.22 -0.04 1.41 1.10 2dm3A16 GLY 90 H -0.02 -0.02 -0.18 -0.55 8.43 7.67 2dm3A16 GLY 90 HA2 -0.02 0.19 0.51 -0.51 4.01 4.19 2dm3A16 GLY 90 HA3 -0.01 -0.05 0.37 -0.51 4.01 3.80 2dm3A16 GLN 91 H -0.01 0.23 0.21 -0.55 8.47 8.35 2dm3A16 GLN 91 HA -0.03 0.27 0.86 -0.75 4.36 4.71 2dm3A16 GLN 91 HB2 -0.02 0.11 -0.05 -0.04 2.15 2.15 2dm3A16 GLN 91 HB3 -0.01 -0.06 -0.05 -0.04 2.02 1.85 2dm3A16 GLN 91 HG2 0.00 0.09 -0.25 -0.04 2.40 2.20 2dm3A16 GLN 91 HG3 -0.01 -0.01 -0.21 -0.04 2.39 2.12 2dm3A16 GLN 91 HE21 -0.01 0.03 -0.10 -0.04 6.97 6.84 2dm3A16 GLN 91 HE22 -0.01 -0.03 -0.09 -0.04 7.69 7.53 2dm3A16 ASN 92 H -0.02 0.66 0.34 -0.55 8.53 8.96 2dm3A16 ASN 92 HA 0.04 0.14 0.87 -0.75 4.76 5.05 2dm3A16 ASN 92 HB2 -0.03 0.13 -0.01 -0.04 2.88 2.93 2dm3A16 ASN 92 HB3 -0.07 -0.09 0.06 -0.04 2.79 2.65 2dm3A16 ASN 92 HD21 0.17 -0.09 0.04 -0.04 7.03 7.10 2dm3A16 ASN 92 HD22 0.24 0.00 0.13 -0.04 7.74 8.07 2dm3A16 SER 93 H 0.17 0.27 0.29 -0.55 8.46 8.64 2dm3A16 SER 93 HA 0.26 0.20 0.84 -0.75 4.49 5.04 2dm3A16 SER 93 HB2 0.06 -0.06 -0.02 -0.04 3.95 3.89 2dm3A16 SER 93 HB3 0.02 0.14 0.19 -0.04 3.93 4.24 2dm3A16 PHE 94 H -0.02 0.49 0.33 -0.55 8.34 8.59 2dm3A16 PHE 94 HA -0.01 0.06 0.71 -0.75 4.62 4.63 2dm3A16 PHE 94 HB2 -0.15 0.06 0.10 -0.04 3.15 3.12 2dm3A16 PHE 94 HB3 -0.20 -0.02 -0.28 -0.04 3.06 2.52 2dm3A16 PHE 94 HD2 -0.60 0.04 -0.18 -0.04 7.28 6.50 2dm3A16 PHE 94 HE2 -0.41 -0.00 -0.14 -0.04 7.38 6.78 2dm3A16 PHE 94 HZ -0.08 -0.02 -0.12 -0.04 7.32 7.06 2dm3A16 SER 95 H 0.02 0.16 0.21 -0.55 8.46 8.30 2dm3A16 SER 95 HA -0.30 0.42 1.10 -0.75 4.49 4.95 2dm3A16 SER 95 HB2 -0.02 -0.02 0.07 -0.04 3.95 3.93 2dm3A16 SER 95 HB3 -0.05 -0.00 -0.00 -0.04 3.93 3.84 2dm3A16 LEU 96 H -0.04 0.31 0.28 -0.55 8.37 8.38 2dm3A16 LEU 96 HA 0.07 0.11 0.72 -0.75 4.35 4.50 2dm3A16 LEU 96 HB2 0.13 0.04 0.01 -0.04 1.64 1.78 2dm3A16 LEU 96 HB3 0.19 0.04 -0.30 -0.04 1.64 1.53 2dm3A16 LEU 96 HG 0.17 -0.16 -0.01 -0.04 1.64 1.60 2dm3A16 LEU 96 HD13 0.11 0.02 -0.32 -0.04 0.93 0.71 2dm3A16 LEU 96 HD23 0.24 0.00 -0.10 -0.04 0.89 0.99 2dm3A16 GLU 97 H 0.07 0.14 0.07 -0.55 8.60 8.34 2dm3A16 GLU 97 HA 0.07 0.17 0.88 -0.75 4.29 4.65 2dm3A16 GLU 97 HB2 0.03 0.00 -0.02 -0.04 2.09 2.06 2dm3A16 GLU 97 HB3 0.04 -0.04 0.06 -0.04 1.99 2.01 2dm3A16 GLU 97 HG2 0.04 -0.00 -0.26 -0.04 2.34 2.07 2dm3A16 GLU 97 HG3 0.03 -0.01 -0.03 -0.04 2.34 2.29 2dm3A16 LEU 98 H 0.08 0.21 0.13 -0.55 8.37 8.24 2dm3A16 LEU 98 HA 0.07 0.12 0.96 -0.75 4.35 4.74 2dm3A16 LEU 98 HB2 0.15 0.05 -0.06 -0.04 1.64 1.73 2dm3A16 LEU 98 HB3 0.25 0.15 0.22 -0.04 1.64 2.22 2dm3A16 LEU 98 HG 0.10 -0.09 -0.38 -0.04 1.64 1.23 2dm3A16 LEU 98 HD13 0.03 0.02 -0.06 -0.04 0.93 0.88 2dm3A16 LEU 98 HD23 0.16 0.05 -0.13 -0.04 0.89 0.93 2dm3A16 VAL 99 H 0.04 0.58 0.29 -0.55 8.24 8.60 2dm3A16 VAL 99 HA 0.03 0.12 0.84 -0.75 4.13 4.36 2dm3A16 VAL 99 HB 0.02 0.02 0.11 -0.04 2.12 2.23 2dm3A16 VAL 99 HG13 0.01 -0.04 -0.06 -0.04 0.97 0.84 2dm3A16 VAL 99 HG23 0.02 -0.02 -0.08 -0.04 0.95 0.83 2dm3A16 VAL 100 H 0.02 0.20 0.13 -0.55 8.24 8.04 2dm3A16 VAL 100 HA 0.02 0.37 0.90 -0.75 4.13 4.66 2dm3A16 VAL 100 HB 0.02 -0.06 0.05 -0.04 2.12 2.10 2dm3A16 VAL 100 HG13 0.01 -0.02 -0.32 -0.04 0.97 0.60 2dm3A16 VAL 100 HG23 0.04 -0.01 -0.43 -0.04 0.95 0.50 2dm3A16 ALA 101 H 0.01 0.25 -0.03 -0.55 8.40 8.08 2dm3A16 ALA 101 HA 0.01 0.11 0.74 -0.75 4.34 4.44 2dm3A16 ALA 101 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 2dm3A16 ALA 102 H 0.00 0.12 0.17 -0.55 8.40 8.14 2dm3A16 ALA 102 HA 0.00 0.01 0.42 -0.75 4.34 4.02 2dm3A16 ALA 102 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 2dm3A16 LYS 103 H -0.00 0.05 0.13 -0.55 8.42 8.04 2dm3A16 LYS 103 HA -0.00 0.20 0.71 -0.75 4.32 4.47 2dm3A16 LYS 103 HB2 -0.00 -0.02 0.10 -0.04 1.87 1.91 2dm3A16 LYS 103 HB3 -0.00 0.12 0.07 -0.04 1.79 1.94 2dm3A16 LYS 103 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.33 2dm3A16 LYS 103 HG3 -0.00 -0.10 -0.44 -0.04 1.46 0.88 2dm3A16 LYS 103 HD2 -0.00 0.07 -0.29 -0.04 1.69 1.43 2dm3A16 LYS 103 HD3 -0.00 -0.01 -0.11 -0.04 1.68 1.51 2dm3A16 LYS 103 HE2 -0.00 0.07 -0.01 -0.04 2.99 3.00 2dm3A16 LYS 103 HE3 -0.00 -0.06 -0.02 -0.04 2.99 2.86 2dm3A16 GLU 104 H -0.00 0.15 0.11 -0.55 8.60 8.31 2dm3A16 GLU 104 HA -0.00 0.05 0.33 -0.75 4.29 3.92 2dm3A16 GLU 104 HB2 -0.00 0.04 0.03 -0.04 2.09 2.11 2dm3A16 GLU 104 HB3 -0.00 0.00 0.14 -0.04 1.99 2.09 2dm3A16 GLU 104 HG2 -0.00 -0.08 0.10 -0.04 2.34 2.32 2dm3A16 GLU 104 HG3 -0.00 0.11 -0.00 -0.04 2.34 2.40 2dm3A16 SER 105 H -0.00 0.06 -0.35 -0.55 8.46 7.63 2dm3A16 SER 105 HA -0.00 0.06 0.52 -0.75 4.49 4.31 2dm3A16 SER 105 HB2 -0.00 0.05 0.03 -0.04 3.95 3.99 2dm3A16 SER 105 HB3 -0.00 0.11 -0.17 -0.04 3.93 3.83 2dm3A16 GLY 106 H -0.00 0.11 0.08 -0.55 8.43 8.08 2dm3A16 GLY 106 HA2 -0.00 0.02 0.38 -0.51 4.01 3.90 2dm3A16 GLY 106 HA3 -0.00 -0.01 0.34 -0.51 4.01 3.83 2dm3A16 PRO 107 HA -0.00 0.14 0.41 -0.51 4.44 4.48 2dm3A16 PRO 107 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.24 2dm3A16 PRO 107 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 2dm3A16 PRO 107 HG2 -0.00 -0.02 0.11 -0.04 2.03 2.08 2dm3A16 PRO 107 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 2dm3A16 PRO 107 HD2 -0.00 0.03 0.25 -0.04 3.68 3.92 2dm3A16 PRO 107 HD3 -0.00 0.15 0.20 -0.04 3.65 3.96 2dm3A16 SER 108 H -0.00 0.02 -0.13 -0.55 8.46 7.81 2dm3A16 SER 108 HA -0.00 -0.01 0.33 -0.75 4.49 4.05 2dm3A16 SER 108 HB2 0.00 -0.04 0.09 -0.04 3.95 3.96 2dm3A16 SER 108 HB3 -0.00 -0.00 0.03 -0.04 3.93 3.92 2dm3A16 SER 109 H -0.00 0.08 0.24 -0.55 8.46 8.23 2dm3A16 SER 109 HA -0.00 0.17 0.95 -0.75 4.49 4.85 2dm3A16 SER 109 HB2 -0.00 0.19 0.07 -0.04 3.95 4.17 2dm3A16 SER 109 HB3 -0.00 -0.05 0.09 -0.04 3.93 3.93 2dm3A16 GLY 110 H -0.00 0.16 0.06 -0.55 8.43 8.11 2dm3A16 GLY 110 HA2 -0.00 0.04 0.20 -0.51 4.01 3.74 2dm3A16 GLY 110 HA3 -0.00 0.08 0.19 -0.51 4.01 3.76