============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 18 0.900 -12.454 -0.685 4.204 -99.200 -91.000 PHE 52 1.000 -0.358 12.804 1.594 -99.200 -91.000 PHE 54 1.000 7.393 9.064 -6.451 -99.200 -91.000 PHE 55 1.000 2.164 10.167 -7.839 -99.200 -91.000 TYR 62 0.840 -2.360 9.466 -3.689 -99.200 -91.000 TYR 66 0.840 -6.058 3.152 -5.250 -99.200 -91.000 PHE 71 1.000 -5.843 -2.610 -14.821 -99.200 -91.000 PHE 82 1.000 -2.954 -13.171 -5.261 -99.200 -91.000 HIS 94 0.900 10.916 -2.010 -5.750 -99.200 -91.000 TRP 111 1.040 10.725 -10.892 -6.423 -99.200 -91.000 TRP6 111 1.020 9.848 -8.756 -6.910 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmeA15 GLY 1 HA2 -0.00 -0.01 0.13 -0.51 4.01 3.63 2dmeA15 GLY 1 HA3 0.00 -0.11 0.22 -0.51 4.01 3.61 2dmeA15 SER 2 H 0.00 0.10 0.06 -0.55 8.46 8.07 2dmeA15 SER 2 HA -0.00 -0.00 0.26 -0.75 4.49 4.00 2dmeA15 SER 2 HB2 -0.00 -0.05 0.15 -0.04 3.95 4.00 2dmeA15 SER 2 HB3 -0.00 -0.03 -0.03 -0.04 3.93 3.83 2dmeA15 SER 3 H -0.00 0.06 -0.40 -0.55 8.46 7.57 2dmeA15 SER 3 HA -0.00 0.12 0.93 -0.75 4.49 4.78 2dmeA15 SER 3 HB2 -0.00 0.18 -0.13 -0.04 3.95 3.95 2dmeA15 SER 3 HB3 -0.00 -0.04 0.05 -0.04 3.93 3.90 2dmeA15 GLY 4 H -0.00 0.14 0.00 -0.55 8.43 8.02 2dmeA15 GLY 4 HA2 -0.00 -0.10 0.39 -0.51 4.01 3.78 2dmeA15 GLY 4 HA3 -0.00 0.17 0.48 -0.51 4.01 4.15 2dmeA15 SER 5 H -0.00 0.02 0.12 -0.55 8.46 8.05 2dmeA15 SER 5 HA -0.00 0.24 0.76 -0.75 4.49 4.74 2dmeA15 SER 5 HB2 -0.00 0.02 -0.01 -0.04 3.95 3.93 2dmeA15 SER 5 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.90 2dmeA15 SER 6 H -0.00 -0.03 0.11 -0.55 8.46 7.99 2dmeA15 SER 6 HA -0.01 0.05 0.49 -0.75 4.49 4.27 2dmeA15 SER 6 HB2 -0.01 0.00 0.02 -0.04 3.95 3.92 2dmeA15 SER 6 HB3 -0.01 0.01 0.11 -0.04 3.93 4.00 2dmeA15 GLY 7 H -0.01 0.18 0.10 -0.55 8.43 8.16 2dmeA15 GLY 7 HA2 -0.01 0.00 0.49 -0.51 4.01 3.98 2dmeA15 GLY 7 HA3 -0.01 0.13 0.25 -0.51 4.01 3.87 2dmeA15 SER 8 H -0.02 0.12 0.12 -0.55 8.46 8.13 2dmeA15 SER 8 HA -0.01 0.30 0.90 -0.75 4.49 4.92 2dmeA15 SER 8 HB2 -0.02 0.09 0.05 -0.04 3.95 4.04 2dmeA15 SER 8 HB3 -0.03 -0.09 0.07 -0.04 3.93 3.84 2dmeA15 ALA 9 H -0.02 0.23 0.18 -0.55 8.40 8.25 2dmeA15 ALA 9 HA -0.03 0.14 0.41 -0.75 4.34 4.11 2dmeA15 ALA 9 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2dmeA15 ASP 10 H -0.07 0.10 -0.14 -0.55 8.40 7.74 2dmeA15 ASP 10 HA -0.25 0.10 0.34 -0.75 4.63 4.07 2dmeA15 ASP 10 HB2 -0.07 0.01 -0.04 -0.04 2.71 2.56 2dmeA15 ASP 10 HB3 -0.12 0.08 0.02 -0.04 2.70 2.65 2dmeA15 GLN 11 H -0.06 0.06 -0.47 -0.55 8.47 7.45 2dmeA15 GLN 11 HA -0.05 0.07 0.37 -0.75 4.36 4.01 2dmeA15 GLN 11 HB2 -0.03 -0.16 0.11 -0.04 2.15 2.03 2dmeA15 GLN 11 HB3 -0.03 0.17 0.08 -0.04 2.02 2.20 2dmeA15 GLN 11 HG2 -0.02 0.02 -0.01 -0.04 2.40 2.34 2dmeA15 GLN 11 HG3 -0.02 0.00 0.03 -0.04 2.39 2.35 2dmeA15 GLN 11 HE21 -0.02 -0.08 -0.06 -0.04 6.97 6.78 2dmeA15 GLN 11 HE22 -0.01 0.32 -0.13 -0.04 7.69 7.83 2dmeA15 ILE 12 H -0.05 0.35 -0.22 -0.55 8.25 7.78 2dmeA15 ILE 12 HA -0.01 0.07 0.41 -0.75 4.18 3.88 2dmeA15 ILE 12 HB -0.04 0.11 0.27 -0.04 1.89 2.19 2dmeA15 ILE 12 HG12 0.01 0.01 -0.00 -0.04 1.49 1.46 2dmeA15 ILE 12 HG13 -0.01 0.05 -0.00 -0.04 1.21 1.20 2dmeA15 ILE 12 HG23 0.07 0.01 -0.09 -0.04 0.93 0.88 2dmeA15 ILE 12 HD13 0.01 0.00 -0.00 -0.04 0.88 0.85 2dmeA15 ARG 13 H -0.12 0.39 0.05 -0.55 8.46 8.23 2dmeA15 ARG 13 HA 0.04 0.01 0.34 -0.75 4.34 3.98 2dmeA15 ARG 13 HB2 -0.17 0.00 -0.03 -0.04 1.90 1.66 2dmeA15 ARG 13 HB3 -0.29 -0.01 0.08 -0.04 1.80 1.53 2dmeA15 ARG 13 HG2 -0.36 0.14 0.09 -0.04 1.67 1.50 2dmeA15 ARG 13 HG3 -0.25 0.17 0.05 -0.04 1.67 1.60 2dmeA15 ARG 13 HD2 -0.72 0.01 -0.08 -0.04 3.22 2.39 2dmeA15 ARG 13 HD3 -1.56 -0.03 -0.09 -0.04 3.22 1.50 2dmeA15 GLN 14 H -0.10 0.35 -0.58 -0.55 8.47 7.59 2dmeA15 GLN 14 HA -0.05 0.01 0.40 -0.75 4.36 3.96 2dmeA15 GLN 14 HB2 -0.07 0.19 0.12 -0.04 2.15 2.34 2dmeA15 GLN 14 HB3 -0.04 0.10 0.10 -0.04 2.02 2.14 2dmeA15 GLN 14 HG2 -0.01 -0.02 -0.07 -0.04 2.40 2.26 2dmeA15 GLN 14 HG3 -0.03 -0.03 0.05 -0.04 2.39 2.34 2dmeA15 GLN 14 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 2dmeA15 GLN 14 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 2dmeA15 SER 15 H -0.04 0.56 -0.06 -0.55 8.46 8.38 2dmeA15 SER 15 HA 0.01 -0.01 0.46 -0.75 4.49 4.19 2dmeA15 SER 15 HB2 -0.02 0.05 0.16 -0.04 3.95 4.11 2dmeA15 SER 15 HB3 -0.02 0.08 0.18 -0.04 3.93 4.14 2dmeA15 VAL 16 H -0.07 0.53 -0.16 -0.55 8.24 7.99 2dmeA15 VAL 16 HA -0.26 -0.03 0.30 -0.75 4.13 3.40 2dmeA15 VAL 16 HB -0.17 0.21 0.12 -0.04 2.12 2.23 2dmeA15 VAL 16 HG13 -1.01 -0.02 -0.08 -0.04 0.97 -0.17 2dmeA15 VAL 16 HG23 -0.21 -0.01 -0.05 -0.04 0.95 0.63 2dmeA15 ARG 17 H -0.05 0.35 -0.41 -0.55 8.46 7.80 2dmeA15 ARG 17 HA -0.02 0.05 0.27 -0.75 4.34 3.89 2dmeA15 ARG 17 HB2 0.01 0.08 0.14 -0.04 1.90 2.09 2dmeA15 ARG 17 HB3 -0.01 -0.06 -0.08 -0.04 1.80 1.61 2dmeA15 ARG 17 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 2dmeA15 ARG 17 HG3 -0.02 0.19 0.15 -0.04 1.67 1.94 2dmeA15 ARG 17 HD2 -0.01 0.02 0.07 -0.04 3.22 3.26 2dmeA15 ARG 17 HD3 -0.01 -0.06 0.03 -0.04 3.22 3.14 2dmeA15 HIS 18 H 0.10 0.28 -0.06 -0.55 8.41 8.18 2dmeA15 HIS 18 HA 0.01 -0.02 0.34 -0.75 4.63 4.20 2dmeA15 HIS 18 HB2 -0.01 0.03 0.16 -0.04 3.26 3.41 2dmeA15 HIS 18 HB3 0.01 0.03 0.10 -0.04 3.20 3.29 2dmeA15 HIS 18 HD2 0.01 -0.01 -0.18 -0.04 6.97 6.75 2dmeA15 HIS 18 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.69 2dmeA15 SER 19 H 0.13 0.44 -0.15 -0.55 8.46 8.34 2dmeA15 SER 19 HA 0.14 -0.03 0.33 -0.75 4.49 4.18 2dmeA15 SER 19 HB2 0.19 0.12 0.13 -0.04 3.95 4.35 2dmeA15 SER 19 HB3 0.21 -0.04 0.02 -0.04 3.93 4.07 2dmeA15 LEU 20 H 0.10 0.62 -0.11 -0.55 8.37 8.44 2dmeA15 LEU 20 HA 0.14 -0.04 0.41 -0.75 4.35 4.11 2dmeA15 LEU 20 HB2 0.06 0.19 0.24 -0.04 1.64 2.09 2dmeA15 LEU 20 HB3 0.09 -0.06 0.05 -0.04 1.64 1.68 2dmeA15 LEU 20 HG 0.18 0.09 0.08 -0.04 1.64 1.95 2dmeA15 LEU 20 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.87 2dmeA15 LEU 20 HD23 0.28 -0.02 -0.01 -0.04 0.89 1.09 2dmeA15 LYS 21 H 0.03 0.57 -0.01 -0.55 8.42 8.45 2dmeA15 LYS 21 HA 0.01 -0.03 0.29 -0.75 4.32 3.83 2dmeA15 LYS 21 HB2 -0.07 0.01 0.05 -0.04 1.87 1.82 2dmeA15 LYS 21 HB3 -0.13 0.10 0.06 -0.04 1.79 1.78 2dmeA15 LYS 21 HG2 -0.05 -0.01 -0.13 -0.04 1.46 1.23 2dmeA15 LYS 21 HG3 -0.04 -0.07 -0.24 -0.04 1.46 1.07 2dmeA15 LYS 21 HD2 -0.09 -0.03 -0.04 -0.04 1.69 1.50 2dmeA15 LYS 21 HD3 -0.14 -0.03 -0.04 -0.04 1.68 1.43 2dmeA15 LYS 21 HE2 -0.25 -0.04 -0.04 -0.04 2.99 2.62 2dmeA15 LYS 21 HE3 -0.50 0.04 -0.04 -0.04 2.99 2.45 2dmeA15 ASP 22 H 0.06 0.65 -0.31 -0.55 8.40 8.25 2dmeA15 ASP 22 HA 0.05 -0.05 0.35 -0.75 4.63 4.23 2dmeA15 ASP 22 HB2 0.13 0.02 0.12 -0.04 2.71 2.94 2dmeA15 ASP 22 HB3 0.07 0.06 0.13 -0.04 2.70 2.92 2dmeA15 ILE 23 H 0.05 0.48 -0.07 -0.55 8.25 8.16 2dmeA15 ILE 23 HA 0.00 0.04 0.50 -0.75 4.18 3.97 2dmeA15 ILE 23 HB 0.05 0.13 0.22 -0.04 1.89 2.25 2dmeA15 ILE 23 HG12 0.00 -0.01 0.03 -0.04 1.49 1.47 2dmeA15 ILE 23 HG13 0.04 0.01 0.06 -0.04 1.21 1.28 2dmeA15 ILE 23 HG23 0.00 -0.03 -0.23 -0.04 0.93 0.63 2dmeA15 ILE 23 HD13 0.02 -0.04 0.04 -0.04 0.88 0.85 2dmeA15 LEU 24 H 0.05 0.53 0.05 -0.55 8.37 8.44 2dmeA15 LEU 24 HA 0.10 0.03 0.39 -0.75 4.35 4.11 2dmeA15 LEU 24 HB2 0.04 0.04 0.05 -0.04 1.64 1.73 2dmeA15 LEU 24 HB3 0.07 -0.02 0.13 -0.04 1.64 1.78 2dmeA15 LEU 24 HG 0.07 0.12 0.04 -0.04 1.64 1.83 2dmeA15 LEU 24 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.87 2dmeA15 LEU 24 HD23 0.12 0.01 0.03 -0.04 0.89 1.02 2dmeA15 MET 25 H 0.02 0.30 -0.92 -0.55 8.47 7.33 2dmeA15 MET 25 HA 0.01 0.03 0.61 -0.75 4.52 4.43 2dmeA15 MET 25 HB2 0.01 0.24 0.21 -0.04 2.15 2.58 2dmeA15 MET 25 HB3 0.01 -0.08 -0.01 -0.04 2.03 1.91 2dmeA15 MET 25 HG2 -0.01 -0.01 -0.06 -0.04 2.63 2.51 2dmeA15 MET 25 HG3 -0.02 -0.08 -0.16 -0.04 2.56 2.26 2dmeA15 MET 25 HE3 -0.01 -0.02 0.03 -0.04 2.10 2.06 2dmeA15 LYS 26 H -0.00 0.49 0.12 -0.55 8.42 8.47 2dmeA15 LYS 26 HA -0.01 0.09 0.65 -0.75 4.32 4.29 2dmeA15 LYS 26 HB2 -0.03 -0.03 0.12 -0.04 1.87 1.89 2dmeA15 LYS 26 HB3 -0.01 0.03 0.16 -0.04 1.79 1.93 2dmeA15 LYS 26 HG2 -0.03 -0.05 0.06 -0.04 1.46 1.40 2dmeA15 LYS 26 HG3 -0.05 0.22 0.20 -0.04 1.46 1.79 2dmeA15 LYS 26 HD2 -0.11 0.04 -0.15 -0.04 1.69 1.43 2dmeA15 LYS 26 HD3 -0.08 -0.05 -0.42 -0.04 1.68 1.08 2dmeA15 LYS 26 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.85 2dmeA15 LYS 26 HE3 -0.04 -0.04 -0.00 -0.04 2.99 2.87 2dmeA15 ARG 27 H -0.04 0.52 -0.06 -0.55 8.46 8.33 2dmeA15 ARG 27 HA -0.25 0.11 0.56 -0.75 4.34 4.01 2dmeA15 ARG 27 HB2 -0.03 -0.02 0.02 -0.04 1.90 1.84 2dmeA15 ARG 27 HB3 -0.90 -0.05 -0.01 -0.04 1.80 0.81 2dmeA15 ARG 27 HG2 -0.14 0.07 0.04 -0.04 1.67 1.59 2dmeA15 ARG 27 HG3 -0.18 -0.03 -0.12 -0.04 1.67 1.30 2dmeA15 ARG 27 HD2 -0.46 -0.07 0.02 -0.04 3.22 2.68 2dmeA15 ARG 27 HD3 -0.23 0.01 -0.01 -0.04 3.22 2.94 2dmeA15 LEU 28 H 0.03 0.21 -0.43 -0.55 8.37 7.64 2dmeA15 LEU 28 HA 0.16 0.04 0.60 -0.75 4.35 4.40 2dmeA15 LEU 28 HB2 0.07 -0.12 0.02 -0.04 1.64 1.57 2dmeA15 LEU 28 HB3 0.09 0.22 0.15 -0.04 1.64 2.07 2dmeA15 LEU 28 HG 0.03 0.09 0.13 -0.04 1.64 1.84 2dmeA15 LEU 28 HD13 0.03 -0.02 -0.37 -0.04 0.93 0.52 2dmeA15 LEU 28 HD23 0.03 -0.04 -0.02 -0.04 0.89 0.81 2dmeA15 THR 29 H 0.01 0.25 -0.18 -0.55 8.28 7.81 2dmeA15 THR 29 HA 0.02 0.11 0.45 -0.75 4.39 4.21 2dmeA15 THR 29 HB 0.01 0.10 0.18 -0.04 4.32 4.56 2dmeA15 THR 29 HG23 -0.01 -0.02 -0.00 -0.04 1.22 1.15 2dmeA15 ASP 30 H -0.01 0.02 -0.58 -0.55 8.40 7.29 2dmeA15 ASP 30 HA -0.01 0.09 0.72 -0.75 4.63 4.68 2dmeA15 ASP 30 HB2 -0.04 0.19 0.15 -0.04 2.71 2.96 2dmeA15 ASP 30 HB3 -0.06 -0.02 0.07 -0.04 2.70 2.64 2dmeA15 SER 31 H 0.02 0.18 -0.19 -0.55 8.46 7.92 2dmeA15 SER 31 HA 0.06 0.04 0.41 -0.75 4.49 4.25 2dmeA15 SER 31 HB2 0.19 0.26 0.24 -0.04 3.95 4.59 2dmeA15 SER 31 HB3 0.21 -0.07 0.11 -0.04 3.93 4.14 2dmeA15 ASN 32 H 0.08 0.08 0.11 -0.55 8.53 8.26 2dmeA15 ASN 32 HA 0.03 0.23 0.56 -0.75 4.76 4.83 2dmeA15 ASN 32 HB2 0.04 -0.05 0.14 -0.04 2.88 2.96 2dmeA15 ASN 32 HB3 0.02 -0.01 0.19 -0.04 2.79 2.95 2dmeA15 ASN 32 HD21 0.03 -0.03 0.05 -0.04 7.03 7.04 2dmeA15 ASN 32 HD22 0.02 0.00 0.03 -0.04 7.74 7.75 2dmeA15 LEU 33 H 0.06 0.29 -0.91 -0.55 8.37 7.26 2dmeA15 LEU 33 HA 0.02 0.06 0.74 -0.75 4.35 4.42 2dmeA15 LEU 33 HB2 0.08 0.22 0.10 -0.04 1.64 2.00 2dmeA15 LEU 33 HB3 0.04 -0.16 0.04 -0.04 1.64 1.52 2dmeA15 LEU 33 HG 0.07 -0.07 -0.12 -0.04 1.64 1.47 2dmeA15 LEU 33 HD13 0.13 0.02 -0.01 -0.04 0.93 1.02 2dmeA15 LEU 33 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.81 2dmeA15 LYS 34 H 0.01 0.07 0.14 -0.55 8.42 8.09 2dmeA15 LYS 34 HA 0.01 0.29 0.82 -0.75 4.32 4.69 2dmeA15 LYS 34 HB2 0.01 -0.04 0.13 -0.04 1.87 1.93 2dmeA15 LYS 34 HB3 0.01 0.08 -0.08 -0.04 1.79 1.75 2dmeA15 LYS 34 HG2 0.00 -0.06 0.05 -0.04 1.46 1.42 2dmeA15 LYS 34 HG3 0.00 -0.03 -0.08 -0.04 1.46 1.31 2dmeA15 LYS 34 HD2 0.01 0.06 -0.06 -0.04 1.69 1.65 2dmeA15 LYS 34 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 2dmeA15 LYS 34 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 2dmeA15 LYS 34 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2dmeA15 VAL 35 H 0.01 -0.02 -0.02 -0.55 8.24 7.67 2dmeA15 VAL 35 HA -0.00 0.07 0.43 -0.75 4.13 3.87 2dmeA15 VAL 35 HB -0.00 0.02 0.08 -0.04 2.12 2.18 2dmeA15 VAL 35 HG13 -0.01 0.02 -0.00 -0.04 0.97 0.94 2dmeA15 VAL 35 HG23 0.01 0.01 -0.12 -0.04 0.95 0.81 2dmeA15 PRO 36 HA 0.00 0.16 0.46 -0.51 4.44 4.54 2dmeA15 PRO 36 HB2 -0.00 -0.18 0.07 -0.04 2.28 2.13 2dmeA15 PRO 36 HB3 -0.00 0.13 0.16 -0.04 2.02 2.26 2dmeA15 PRO 36 HG2 -0.01 -0.17 0.11 -0.04 2.03 1.92 2dmeA15 PRO 36 HG3 -0.01 0.11 0.11 -0.04 2.03 2.20 2dmeA15 PRO 36 HD2 -0.00 0.10 0.24 -0.04 3.68 3.98 2dmeA15 PRO 36 HD3 -0.00 0.22 0.23 -0.04 3.65 4.06 2dmeA15 GLU 37 H -0.00 0.20 0.17 -0.55 8.60 8.41 2dmeA15 GLU 37 HA -0.00 0.16 0.35 -0.75 4.29 4.04 2dmeA15 GLU 37 HB2 -0.01 0.10 0.12 -0.04 2.09 2.27 2dmeA15 GLU 37 HB3 -0.01 -0.04 0.13 -0.04 1.99 2.03 2dmeA15 GLU 37 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.25 2dmeA15 GLU 37 HG3 -0.02 0.05 -0.01 -0.04 2.34 2.32 2dmeA15 GLU 38 H -0.01 0.07 -0.30 -0.55 8.60 7.82 2dmeA15 GLU 38 HA -0.01 0.03 0.34 -0.75 4.29 3.89 2dmeA15 GLU 38 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.09 2dmeA15 GLU 38 HB3 -0.01 0.05 -0.05 -0.04 1.99 1.94 2dmeA15 GLU 38 HG2 -0.01 0.02 0.02 -0.04 2.34 2.34 2dmeA15 GLU 38 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.29 2dmeA15 LYS 39 H -0.01 0.16 -0.23 -0.55 8.42 7.79 2dmeA15 LYS 39 HA -0.01 -0.01 0.31 -0.75 4.32 3.86 2dmeA15 LYS 39 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 2dmeA15 LYS 39 HB3 -0.00 0.19 0.05 -0.04 1.79 1.98 2dmeA15 LYS 39 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.39 2dmeA15 LYS 39 HG3 -0.01 -0.03 -0.33 -0.04 1.46 1.05 2dmeA15 LYS 39 HD2 -0.02 -0.09 0.06 -0.04 1.69 1.61 2dmeA15 LYS 39 HD3 -0.03 0.47 0.13 -0.04 1.68 2.21 2dmeA15 LYS 39 HE2 -0.02 0.10 0.03 -0.04 2.99 3.05 2dmeA15 LYS 39 HE3 -0.01 -0.16 0.11 -0.04 2.99 2.89 2dmeA15 ALA 40 H -0.00 0.27 -0.34 -0.55 8.40 7.79 2dmeA15 ALA 40 HA 0.01 0.03 0.33 -0.75 4.34 3.95 2dmeA15 ALA 40 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 2dmeA15 ALA 41 H -0.02 0.46 -0.04 -0.55 8.40 8.25 2dmeA15 ALA 41 HA -0.04 -0.01 0.38 -0.75 4.34 3.92 2dmeA15 ALA 41 HB3 -0.04 -0.00 0.09 -0.04 1.41 1.42 2dmeA15 LYS 42 H -0.01 0.60 0.05 -0.55 8.42 8.51 2dmeA15 LYS 42 HA -0.00 -0.05 0.32 -0.75 4.32 3.83 2dmeA15 LYS 42 HB2 -0.01 0.12 0.06 -0.04 1.87 2.01 2dmeA15 LYS 42 HB3 -0.00 -0.02 -0.03 -0.04 1.79 1.69 2dmeA15 LYS 42 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 2dmeA15 LYS 42 HG3 -0.01 0.02 0.01 -0.04 1.46 1.44 2dmeA15 LYS 42 HD2 -0.01 -0.10 -0.29 -0.04 1.69 1.26 2dmeA15 LYS 42 HD3 -0.01 0.04 -0.07 -0.04 1.68 1.60 2dmeA15 LYS 42 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.87 2dmeA15 LYS 42 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 2dmeA15 VAL 43 H -0.00 0.62 -0.20 -0.55 8.24 8.11 2dmeA15 VAL 43 HA 0.00 -0.06 0.40 -0.75 4.13 3.73 2dmeA15 VAL 43 HB 0.01 0.15 0.14 -0.04 2.12 2.37 2dmeA15 VAL 43 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.82 2dmeA15 VAL 43 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.91 2dmeA15 ALA 44 H 0.01 0.66 -0.00 -0.55 8.40 8.52 2dmeA15 ALA 44 HA 0.03 -0.06 0.43 -0.75 4.34 3.98 2dmeA15 ALA 44 HB3 0.01 0.03 0.16 -0.04 1.41 1.57 2dmeA15 THR 45 H 0.00 0.78 -0.21 -0.55 8.28 8.31 2dmeA15 THR 45 HA 0.01 -0.05 0.42 -0.75 4.39 4.01 2dmeA15 THR 45 HB 0.00 0.25 0.12 -0.04 4.32 4.65 2dmeA15 THR 45 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.07 2dmeA15 LYS 46 H 0.02 0.54 -0.25 -0.55 8.42 8.17 2dmeA15 LYS 46 HA 0.04 0.01 0.50 -0.75 4.32 4.11 2dmeA15 LYS 46 HB2 0.02 0.26 0.25 -0.04 1.87 2.37 2dmeA15 LYS 46 HB3 0.03 -0.14 -0.04 -0.04 1.79 1.61 2dmeA15 LYS 46 HG2 0.02 -0.04 0.01 -0.04 1.46 1.40 2dmeA15 LYS 46 HG3 0.03 -0.05 0.01 -0.04 1.46 1.41 2dmeA15 LYS 46 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.60 2dmeA15 LYS 46 HD3 0.01 0.06 -0.17 -0.04 1.68 1.54 2dmeA15 LYS 46 HE2 0.00 -0.04 -0.08 -0.04 2.99 2.84 2dmeA15 LYS 46 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 2dmeA15 ILE 47 H 0.04 0.55 -0.04 -0.55 8.25 8.25 2dmeA15 ILE 47 HA 0.06 0.06 0.29 -0.75 4.18 3.85 2dmeA15 ILE 47 HB 0.04 0.08 0.17 -0.04 1.89 2.13 2dmeA15 ILE 47 HG12 0.04 0.21 0.15 -0.04 1.49 1.85 2dmeA15 ILE 47 HG13 0.06 -0.03 0.03 -0.04 1.21 1.22 2dmeA15 ILE 47 HG23 0.08 -0.01 -0.09 -0.04 0.93 0.87 2dmeA15 ILE 47 HD13 0.05 0.01 0.02 -0.04 0.88 0.91 2dmeA15 GLU 48 H 0.05 0.38 -0.18 -0.55 8.60 8.31 2dmeA15 GLU 48 HA 0.19 -0.04 0.47 -0.75 4.29 4.15 2dmeA15 GLU 48 HB2 0.04 0.13 0.09 -0.04 2.09 2.31 2dmeA15 GLU 48 HB3 0.10 -0.08 -0.01 -0.04 1.99 1.97 2dmeA15 GLU 48 HG2 -0.02 0.23 0.09 -0.04 2.34 2.60 2dmeA15 GLU 48 HG3 0.07 -0.10 0.07 -0.04 2.34 2.34 2dmeA15 LYS 49 H 0.08 0.37 -0.21 -0.55 8.42 8.11 2dmeA15 LYS 49 HA 0.13 -0.04 0.32 -0.75 4.32 3.97 2dmeA15 LYS 49 HB2 0.06 0.12 0.18 -0.04 1.87 2.19 2dmeA15 LYS 49 HB3 0.07 0.13 0.18 -0.04 1.79 2.13 2dmeA15 LYS 49 HG2 0.08 -0.00 -0.14 -0.04 1.46 1.36 2dmeA15 LYS 49 HG3 0.07 -0.05 0.04 -0.04 1.46 1.49 2dmeA15 LYS 49 HD2 0.04 0.02 -0.02 -0.04 1.69 1.68 2dmeA15 LYS 49 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.63 2dmeA15 LYS 49 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 2dmeA15 LYS 49 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.96 2dmeA15 GLU 50 H 0.12 0.54 -0.47 -0.55 8.60 8.25 2dmeA15 GLU 50 HA 0.13 0.10 0.69 -0.75 4.29 4.45 2dmeA15 GLU 50 HB2 0.09 -0.03 0.00 -0.04 2.09 2.12 2dmeA15 GLU 50 HB3 0.11 0.11 0.06 -0.04 1.99 2.23 2dmeA15 GLU 50 HG2 0.09 0.01 0.08 -0.04 2.34 2.48 2dmeA15 GLU 50 HG3 0.14 -0.01 0.02 -0.04 2.34 2.45 2dmeA15 LEU 51 H 0.19 0.66 0.18 -0.55 8.37 8.85 2dmeA15 LEU 51 HA 0.29 0.05 0.49 -0.75 4.35 4.42 2dmeA15 LEU 51 HB2 0.17 0.23 0.16 -0.04 1.64 2.16 2dmeA15 LEU 51 HB3 0.43 -0.11 0.21 -0.04 1.64 2.12 2dmeA15 LEU 51 HG 0.32 -0.06 0.01 -0.04 1.64 1.86 2dmeA15 LEU 51 HD13 0.12 0.01 0.01 -0.04 0.93 1.03 2dmeA15 LEU 51 HD23 -0.44 0.01 0.00 -0.04 0.89 0.42 2dmeA15 PHE 52 H 0.47 0.59 0.14 -0.55 8.34 8.99 2dmeA15 PHE 52 HA 0.05 -0.02 0.33 -0.75 4.62 4.24 2dmeA15 PHE 52 HB2 -0.02 -0.08 0.05 -0.04 3.15 3.06 2dmeA15 PHE 52 HB3 0.05 0.17 -0.07 -0.04 3.06 3.17 2dmeA15 PHE 52 HD2 -0.21 0.05 -0.18 -0.04 7.28 6.90 2dmeA15 PHE 52 HE2 -0.08 -0.05 -0.14 -0.04 7.38 7.07 2dmeA15 PHE 52 HZ -0.05 -0.01 -0.10 -0.04 7.32 7.12 2dmeA15 SER 53 H 0.22 0.20 -0.97 -0.55 8.46 7.36 2dmeA15 SER 53 HA -0.12 0.03 0.56 -0.75 4.49 4.21 2dmeA15 SER 53 HB2 0.12 0.15 0.20 -0.04 3.95 4.38 2dmeA15 SER 53 HB3 0.04 -0.06 0.05 -0.04 3.93 3.92 2dmeA15 PHE 54 H 0.28 0.44 0.01 -0.55 8.34 8.51 2dmeA15 PHE 54 HA -0.05 0.08 0.64 -0.75 4.62 4.53 2dmeA15 PHE 54 HB2 0.01 0.04 0.14 -0.04 3.15 3.29 2dmeA15 PHE 54 HB3 0.07 -0.01 0.26 -0.04 3.06 3.33 2dmeA15 PHE 54 HD2 -0.39 0.01 -0.29 -0.04 7.28 6.56 2dmeA15 PHE 54 HE2 -0.31 -0.03 -0.05 -0.04 7.38 6.95 2dmeA15 PHE 54 HZ -0.16 -0.02 -0.02 -0.04 7.32 7.08 2dmeA15 PHE 55 H 0.52 0.65 0.17 -0.55 8.34 9.12 2dmeA15 PHE 55 HA 0.23 0.11 0.51 -0.75 4.62 4.72 2dmeA15 PHE 55 HB2 0.39 0.07 0.11 -0.04 3.15 3.68 2dmeA15 PHE 55 HB3 0.22 -0.10 0.06 -0.04 3.06 3.20 2dmeA15 PHE 55 HD2 0.20 -0.00 0.02 -0.04 7.28 7.46 2dmeA15 PHE 55 HE2 -0.00 -0.00 -0.06 -0.04 7.38 7.27 2dmeA15 PHE 55 HZ -0.01 0.03 -0.07 -0.04 7.32 7.23 2dmeA15 ARG 56 H -0.01 0.16 -0.60 -0.55 8.46 7.46 2dmeA15 ARG 56 HA -0.45 0.19 0.33 -0.75 4.34 3.65 2dmeA15 ARG 56 HB2 -0.13 0.12 -0.25 -0.04 1.90 1.60 2dmeA15 ARG 56 HB3 -0.08 0.03 0.04 -0.04 1.80 1.75 2dmeA15 ARG 56 HG2 -0.13 -0.09 0.15 -0.04 1.67 1.56 2dmeA15 ARG 56 HG3 -0.22 0.02 0.09 -0.04 1.67 1.52 2dmeA15 ARG 56 HD2 -0.11 0.09 0.02 -0.04 3.22 3.18 2dmeA15 ARG 56 HD3 -0.08 -0.03 0.02 -0.04 3.22 3.08 2dmeA15 ASP 57 H -0.10 0.16 -0.39 -0.55 8.40 7.52 2dmeA15 ASP 57 HA 0.01 0.03 0.40 -0.75 4.63 4.31 2dmeA15 ASP 57 HB2 0.03 0.34 -0.27 -0.04 2.71 2.77 2dmeA15 ASP 57 HB3 0.09 -0.12 -0.10 -0.04 2.70 2.53 2dmeA15 THR 58 H 0.03 0.18 0.07 -0.55 8.28 8.01 2dmeA15 THR 58 HA -0.48 0.23 0.90 -0.75 4.39 4.29 2dmeA15 THR 58 HB -0.06 0.01 0.25 -0.04 4.32 4.48 2dmeA15 THR 58 HG23 -0.43 0.01 -0.06 -0.04 1.22 0.70 2dmeA15 ASP 59 H 0.07 0.10 -0.30 -0.55 8.40 7.73 2dmeA15 ASP 59 HA 0.05 0.23 0.64 -0.75 4.63 4.80 2dmeA15 ASP 59 HB2 0.07 0.03 0.04 -0.04 2.71 2.80 2dmeA15 ASP 59 HB3 0.05 -0.10 0.17 -0.04 2.70 2.77 2dmeA15 ALA 60 H 0.04 0.18 0.12 -0.55 8.40 8.19 2dmeA15 ALA 60 HA 0.03 0.10 0.33 -0.75 4.34 4.04 2dmeA15 ALA 60 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 2dmeA15 LYS 61 H 0.03 0.09 -0.13 -0.55 8.42 7.86 2dmeA15 LYS 61 HA -0.02 0.07 0.30 -0.75 4.32 3.93 2dmeA15 LYS 61 HB2 0.10 -0.09 0.03 -0.04 1.87 1.87 2dmeA15 LYS 61 HB3 0.21 0.11 -0.02 -0.04 1.79 2.04 2dmeA15 LYS 61 HG2 0.07 0.01 0.05 -0.04 1.46 1.55 2dmeA15 LYS 61 HG3 0.09 -0.06 0.04 -0.04 1.46 1.49 2dmeA15 LYS 61 HD2 0.23 0.05 -0.00 -0.04 1.69 1.93 2dmeA15 LYS 61 HD3 0.15 0.04 0.00 -0.04 1.68 1.82 2dmeA15 LYS 61 HE2 0.09 -0.05 0.01 -0.04 2.99 2.99 2dmeA15 LYS 61 HE3 0.10 0.05 0.00 -0.04 2.99 3.11 2dmeA15 TYR 62 H -0.07 0.00 -0.30 -0.55 8.29 7.37 2dmeA15 TYR 62 HA -1.47 0.04 0.31 -0.75 4.56 2.68 2dmeA15 TYR 62 HB2 -0.12 0.14 0.07 -0.04 3.06 3.11 2dmeA15 TYR 62 HB3 -0.10 0.12 -0.02 -0.04 2.98 2.94 2dmeA15 TYR 62 HD2 0.03 0.02 -0.07 -0.04 7.15 7.08 2dmeA15 TYR 62 HE2 0.08 -0.08 -0.15 -0.04 6.85 6.66 2dmeA15 LYS 63 H 0.02 0.45 -0.23 -0.55 8.42 8.09 2dmeA15 LYS 63 HA -0.13 -0.06 0.43 -0.75 4.32 3.81 2dmeA15 LYS 63 HB2 0.01 0.12 0.13 -0.04 1.87 2.09 2dmeA15 LYS 63 HB3 0.07 -0.06 0.00 -0.04 1.79 1.76 2dmeA15 LYS 63 HG2 0.15 -0.05 -0.03 -0.04 1.46 1.49 2dmeA15 LYS 63 HG3 0.20 0.04 -0.07 -0.04 1.46 1.59 2dmeA15 LYS 63 HD2 0.07 -0.04 -0.22 -0.04 1.69 1.46 2dmeA15 LYS 63 HD3 0.06 -0.01 -0.05 -0.04 1.68 1.64 2dmeA15 LYS 63 HE2 0.08 -0.02 -0.04 -0.04 2.99 2.96 2dmeA15 LYS 63 HE3 0.11 0.08 -0.05 -0.04 2.99 3.08 2dmeA15 ASN 64 H -0.09 0.69 0.02 -0.55 8.53 8.60 2dmeA15 ASN 64 HA -0.07 -0.05 0.30 -0.75 4.76 4.18 2dmeA15 ASN 64 HB2 -0.04 -0.08 0.02 -0.04 2.88 2.74 2dmeA15 ASN 64 HB3 -0.07 0.17 0.13 -0.04 2.79 2.98 2dmeA15 ASN 64 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 2dmeA15 ASN 64 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 2dmeA15 LYS 65 H -0.23 0.46 -0.48 -0.55 8.42 7.61 2dmeA15 LYS 65 HA -0.02 0.05 0.50 -0.75 4.32 4.10 2dmeA15 LYS 65 HB2 0.13 -0.03 0.06 -0.04 1.87 1.99 2dmeA15 LYS 65 HB3 -0.25 0.18 0.19 -0.04 1.79 1.86 2dmeA15 LYS 65 HG2 0.19 -0.02 -0.00 -0.04 1.46 1.59 2dmeA15 LYS 65 HG3 0.01 -0.05 -0.27 -0.04 1.46 1.12 2dmeA15 LYS 65 HD2 0.01 0.06 0.00 -0.04 1.69 1.72 2dmeA15 LYS 65 HD3 0.02 -0.07 0.11 -0.04 1.68 1.69 2dmeA15 LYS 65 HE2 0.07 -0.09 0.01 -0.04 2.99 2.94 2dmeA15 LYS 65 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.92 2dmeA15 TYR 66 H -0.17 0.42 0.16 -0.55 8.29 8.15 2dmeA15 TYR 66 HA -0.11 0.02 0.43 -0.75 4.56 4.15 2dmeA15 TYR 66 HB2 -0.29 -0.02 0.12 -0.04 3.06 2.83 2dmeA15 TYR 66 HB3 -0.30 0.07 0.28 -0.04 2.98 2.98 2dmeA15 TYR 66 HD2 -0.06 -0.02 0.00 -0.04 7.15 7.03 2dmeA15 TYR 66 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 2dmeA15 ARG 67 H -0.22 0.63 -0.02 -0.55 8.46 8.30 2dmeA15 ARG 67 HA -0.68 -0.02 0.31 -0.75 4.34 3.19 2dmeA15 ARG 67 HB2 -0.19 -0.02 0.02 -0.04 1.90 1.67 2dmeA15 ARG 67 HB3 -0.20 -0.05 0.01 -0.04 1.80 1.51 2dmeA15 ARG 67 HG2 -0.12 0.16 -0.14 -0.04 1.67 1.53 2dmeA15 ARG 67 HG3 -0.13 0.11 -0.19 -0.04 1.67 1.41 2dmeA15 ARG 67 HD2 -0.08 -0.07 -0.13 -0.04 3.22 2.90 2dmeA15 ARG 67 HD3 -0.09 -0.01 -0.03 -0.04 3.22 3.05 2dmeA15 SER 68 H -0.11 0.32 -0.84 -0.55 8.46 7.29 2dmeA15 SER 68 HA 0.10 0.01 0.61 -0.75 4.49 4.45 2dmeA15 SER 68 HB2 -0.02 0.06 0.17 -0.04 3.95 4.11 2dmeA15 SER 68 HB3 -0.00 0.24 0.23 -0.04 3.93 4.36 2dmeA15 LEU 69 H -0.05 0.52 0.08 -0.55 8.37 8.38 2dmeA15 LEU 69 HA 0.03 0.11 0.61 -0.75 4.35 4.34 2dmeA15 LEU 69 HB2 0.07 0.00 0.19 -0.04 1.64 1.86 2dmeA15 LEU 69 HB3 0.05 -0.06 0.02 -0.04 1.64 1.61 2dmeA15 LEU 69 HG 0.02 0.26 -0.02 -0.04 1.64 1.86 2dmeA15 LEU 69 HD13 0.05 -0.04 -0.16 -0.04 0.93 0.73 2dmeA15 LEU 69 HD23 0.02 0.03 -0.02 -0.04 0.89 0.89 2dmeA15 MET 70 H -0.13 0.66 0.06 -0.55 8.47 8.52 2dmeA15 MET 70 HA 0.02 0.10 0.63 -0.75 4.52 4.51 2dmeA15 MET 70 HB2 0.04 -0.01 0.07 -0.04 2.15 2.21 2dmeA15 MET 70 HB3 -0.02 0.00 0.03 -0.04 2.03 2.01 2dmeA15 MET 70 HG2 -0.62 -0.06 -0.11 -0.04 2.63 1.79 2dmeA15 MET 70 HG3 -0.31 0.12 -0.08 -0.04 2.56 2.25 2dmeA15 MET 70 HE3 0.08 -0.01 -0.09 -0.04 2.10 2.04 2dmeA15 PHE 71 H 0.05 0.22 -0.46 -0.55 8.34 7.60 2dmeA15 PHE 71 HA -0.08 0.02 0.45 -0.75 4.62 4.26 2dmeA15 PHE 71 HB2 -0.10 0.04 0.19 -0.04 3.15 3.24 2dmeA15 PHE 71 HB3 -0.08 0.04 0.28 -0.04 3.06 3.26 2dmeA15 PHE 71 HD2 -0.04 0.04 0.05 -0.04 7.28 7.29 2dmeA15 PHE 71 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.30 2dmeA15 PHE 71 HZ -0.02 -0.03 -0.02 -0.04 7.32 7.21 2dmeA15 ASN 72 H -0.11 0.31 -0.28 -0.55 8.53 7.90 2dmeA15 ASN 72 HA -0.64 0.04 0.49 -0.75 4.76 3.90 2dmeA15 ASN 72 HB2 -0.08 0.12 0.04 -0.04 2.88 2.91 2dmeA15 ASN 72 HB3 -0.12 -0.00 -0.08 -0.04 2.79 2.55 2dmeA15 ASN 72 HD21 0.05 0.42 0.18 -0.04 7.03 7.63 2dmeA15 ASN 72 HD22 0.15 -0.02 0.08 -0.04 7.74 7.91 2dmeA15 LEU 73 H -0.07 0.11 -0.50 -0.55 8.37 7.37 2dmeA15 LEU 73 HA 0.04 -0.03 0.39 -0.75 4.35 3.99 2dmeA15 LEU 73 HB2 0.01 0.17 0.17 -0.04 1.64 1.95 2dmeA15 LEU 73 HB3 0.05 -0.05 -0.00 -0.04 1.64 1.59 2dmeA15 LEU 73 HG 0.03 0.35 0.17 -0.04 1.64 2.15 2dmeA15 LEU 73 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.93 2dmeA15 LEU 73 HD23 0.10 -0.03 -0.04 -0.04 0.89 0.89 2dmeA15 LYS 74 H -0.07 0.29 -0.27 -0.55 8.42 7.81 2dmeA15 LYS 74 HA -0.08 0.07 0.51 -0.75 4.32 4.07 2dmeA15 LYS 74 HB2 -0.03 -0.05 0.05 -0.04 1.87 1.79 2dmeA15 LYS 74 HB3 -0.02 -0.05 0.08 -0.04 1.79 1.76 2dmeA15 LYS 74 HG2 -0.04 0.17 0.16 -0.04 1.46 1.71 2dmeA15 LYS 74 HG3 -0.04 0.00 -0.13 -0.04 1.46 1.25 2dmeA15 LYS 74 HD2 0.10 -0.04 0.01 -0.04 1.69 1.71 2dmeA15 LYS 74 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 2dmeA15 LYS 74 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 2dmeA15 LYS 74 HE3 0.06 0.09 -0.03 -0.04 2.99 3.07 2dmeA15 ASP 75 H -0.20 0.11 -0.36 -0.55 8.40 7.40 2dmeA15 ASP 75 HA -0.12 -0.00 0.39 -0.75 4.63 4.15 2dmeA15 ASP 75 HB2 -0.33 0.18 0.25 -0.04 2.71 2.77 2dmeA15 ASP 75 HB3 -0.19 -0.23 0.02 -0.04 2.70 2.26 2dmeA15 PRO 76 HA -0.06 0.18 0.39 -0.51 4.44 4.44 2dmeA15 PRO 76 HB2 -0.03 0.00 -0.03 -0.04 2.28 2.19 2dmeA15 PRO 76 HB3 -0.04 0.06 0.11 -0.04 2.02 2.11 2dmeA15 PRO 76 HG2 -0.02 -0.04 0.09 -0.04 2.03 2.02 2dmeA15 PRO 76 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 2dmeA15 PRO 76 HD2 -0.05 0.02 0.24 -0.04 3.68 3.85 2dmeA15 PRO 76 HD3 -0.04 0.22 0.22 -0.04 3.65 4.00 2dmeA15 LYS 77 H -0.05 0.10 -0.13 -0.55 8.42 7.78 2dmeA15 LYS 77 HA -0.01 0.07 0.40 -0.75 4.32 4.02 2dmeA15 LYS 77 HB2 -0.04 0.02 -0.02 -0.04 1.87 1.78 2dmeA15 LYS 77 HB3 -0.02 0.00 0.06 -0.04 1.79 1.80 2dmeA15 LYS 77 HG2 -0.02 -0.06 0.06 -0.04 1.46 1.41 2dmeA15 LYS 77 HG3 -0.01 0.01 0.03 -0.04 1.46 1.44 2dmeA15 LYS 77 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 2dmeA15 LYS 77 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.63 2dmeA15 LYS 77 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2dmeA15 LYS 77 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 2dmeA15 ASN 78 H -0.05 0.18 -0.68 -0.55 8.53 7.44 2dmeA15 ASN 78 HA 0.02 0.19 0.94 -0.75 4.76 5.15 2dmeA15 ASN 78 HB2 -0.04 -0.08 0.02 -0.04 2.88 2.74 2dmeA15 ASN 78 HB3 -0.07 0.21 0.16 -0.04 2.79 3.05 2dmeA15 ASN 78 HD21 -0.05 0.27 -0.31 -0.04 7.03 6.90 2dmeA15 ASN 78 HD22 0.04 -0.20 -0.14 -0.04 7.74 7.41 2dmeA15 ASN 79 H 0.07 0.25 -0.07 -0.55 8.53 8.24 2dmeA15 ASN 79 HA 0.33 0.27 0.85 -0.75 4.76 5.45 2dmeA15 ASN 79 HB2 0.15 -0.05 0.16 -0.04 2.88 3.10 2dmeA15 ASN 79 HB3 0.20 -0.01 0.15 -0.04 2.79 3.08 2dmeA15 ASN 79 HD21 0.01 0.38 0.07 -0.04 7.03 7.45 2dmeA15 ASN 79 HD22 0.05 -0.10 -0.07 -0.04 7.74 7.58 2dmeA15 ILE 80 H 0.16 0.15 -0.34 -0.55 8.25 7.67 2dmeA15 ILE 80 HA -0.08 0.21 0.95 -0.75 4.18 4.51 2dmeA15 ILE 80 HB 0.05 0.13 0.11 -0.04 1.89 2.14 2dmeA15 ILE 80 HG12 0.05 0.01 -0.40 -0.04 1.49 1.11 2dmeA15 ILE 80 HG13 0.03 0.05 -0.01 -0.04 1.21 1.25 2dmeA15 ILE 80 HG23 0.08 -0.02 -0.13 -0.04 0.93 0.82 2dmeA15 ILE 80 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.83 2dmeA15 LEU 81 H 0.07 0.29 0.09 -0.55 8.37 8.28 2dmeA15 LEU 81 HA 0.06 0.01 0.35 -0.75 4.35 4.01 2dmeA15 LEU 81 HB2 0.07 0.26 0.18 -0.04 1.64 2.11 2dmeA15 LEU 81 HB3 0.09 -0.01 0.07 -0.04 1.64 1.74 2dmeA15 LEU 81 HG 0.07 -0.05 -0.08 -0.04 1.64 1.53 2dmeA15 LEU 81 HD13 0.14 -0.01 0.02 -0.04 0.93 1.03 2dmeA15 LEU 81 HD23 0.06 0.01 0.01 -0.04 0.89 0.93 2dmeA15 PHE 82 H 0.23 0.24 -0.16 -0.55 8.34 8.10 2dmeA15 PHE 82 HA 0.01 0.01 0.28 -0.75 4.62 4.17 2dmeA15 PHE 82 HB2 0.00 -0.03 0.02 -0.04 3.15 3.10 2dmeA15 PHE 82 HB3 -0.01 0.18 0.10 -0.04 3.06 3.30 2dmeA15 PHE 82 HD2 -0.00 -0.04 -0.27 -0.04 7.28 6.93 2dmeA15 PHE 82 HE2 0.00 0.10 -0.12 -0.04 7.38 7.32 2dmeA15 PHE 82 HZ 0.00 -0.04 0.00 -0.04 7.32 7.24 2dmeA15 LYS 83 H -0.85 0.29 -0.84 -0.55 8.42 6.47 2dmeA15 LYS 83 HA -0.49 0.07 0.67 -0.75 4.32 3.81 2dmeA15 LYS 83 HB2 -1.30 0.04 0.01 -0.04 1.87 0.59 2dmeA15 LYS 83 HB3 -0.49 0.09 0.21 -0.04 1.79 1.57 2dmeA15 LYS 83 HG2 -0.20 -0.11 -0.20 -0.04 1.46 0.91 2dmeA15 LYS 83 HG3 -0.24 -0.01 -0.00 -0.04 1.46 1.16 2dmeA15 LYS 83 HD2 -0.15 0.01 0.03 -0.04 1.69 1.54 2dmeA15 LYS 83 HD3 -0.09 -0.03 -0.03 -0.04 1.68 1.50 2dmeA15 LYS 83 HE2 -0.07 -0.04 -0.00 -0.04 2.99 2.83 2dmeA15 LYS 83 HE3 -0.12 0.13 0.05 -0.04 2.99 3.02 2dmeA15 LYS 84 H -0.20 0.65 0.17 -0.55 8.42 8.48 2dmeA15 LYS 84 HA -0.12 -0.04 0.37 -0.75 4.32 3.78 2dmeA15 LYS 84 HB2 -0.01 0.10 0.06 -0.04 1.87 1.99 2dmeA15 LYS 84 HB3 -0.12 -0.11 -0.00 -0.04 1.79 1.51 2dmeA15 LYS 84 HG2 0.00 0.07 -0.00 -0.04 1.46 1.49 2dmeA15 LYS 84 HG3 0.21 0.02 -0.16 -0.04 1.46 1.49 2dmeA15 LYS 84 HD2 0.22 -0.03 -0.05 -0.04 1.69 1.78 2dmeA15 LYS 84 HD3 0.09 -0.02 0.00 -0.04 1.68 1.71 2dmeA15 LYS 84 HE2 0.20 0.01 -0.09 -0.04 2.99 3.07 2dmeA15 LYS 84 HE3 0.65 0.07 -0.06 -0.04 2.99 3.61 2dmeA15 VAL 85 H -0.09 0.59 -0.59 -0.55 8.24 7.59 2dmeA15 VAL 85 HA -0.08 0.35 0.49 -0.75 4.13 4.13 2dmeA15 VAL 85 HB -0.01 0.09 -0.01 -0.04 2.12 2.14 2dmeA15 VAL 85 HG13 -0.00 -0.03 -0.14 -0.04 0.97 0.76 2dmeA15 VAL 85 HG23 0.00 -0.06 -0.13 -0.04 0.95 0.72 2dmeA15 LEU 86 H -0.07 0.31 0.01 -0.55 8.37 8.07 2dmeA15 LEU 86 HA -0.03 0.01 0.40 -0.75 4.35 3.98 2dmeA15 LEU 86 HB2 -0.05 0.11 0.31 -0.04 1.64 1.96 2dmeA15 LEU 86 HB3 -0.02 -0.08 -0.01 -0.04 1.64 1.48 2dmeA15 LEU 86 HG 0.01 -0.09 -0.03 -0.04 1.64 1.49 2dmeA15 LEU 86 HD13 0.04 0.01 0.05 -0.04 0.93 0.99 2dmeA15 LEU 86 HD23 0.08 0.01 0.03 -0.04 0.89 0.97 2dmeA15 LYS 87 H -0.10 0.60 -0.04 -0.55 8.42 8.33 2dmeA15 LYS 87 HA -0.06 0.00 0.35 -0.75 4.32 3.87 2dmeA15 LYS 87 HB2 -0.10 -0.01 -0.05 -0.04 1.87 1.67 2dmeA15 LYS 87 HB3 -0.10 -0.10 -0.06 -0.04 1.79 1.49 2dmeA15 LYS 87 HG2 -0.05 -0.03 -0.06 -0.04 1.46 1.28 2dmeA15 LYS 87 HG3 -0.05 0.03 -0.02 -0.04 1.46 1.37 2dmeA15 LYS 87 HD2 -0.04 0.00 0.02 -0.04 1.69 1.63 2dmeA15 LYS 87 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.55 2dmeA15 LYS 87 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 2dmeA15 LYS 87 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2dmeA15 GLY 88 H -0.11 0.32 -0.34 -0.55 8.43 7.75 2dmeA15 GLY 88 HA2 -0.11 0.09 0.18 -0.51 4.01 3.66 2dmeA15 GLY 88 HA3 -0.10 0.15 0.87 -0.51 4.01 4.42 2dmeA15 GLU 89 H -0.18 0.21 0.20 -0.55 8.60 8.28 2dmeA15 GLU 89 HA -0.39 0.11 0.56 -0.75 4.29 3.82 2dmeA15 GLU 89 HB2 -0.23 -0.13 0.19 -0.04 2.09 1.88 2dmeA15 GLU 89 HB3 -0.55 -0.01 0.02 -0.04 1.99 1.41 2dmeA15 GLU 89 HG2 -0.13 -0.02 -0.08 -0.04 2.34 2.07 2dmeA15 GLU 89 HG3 -0.05 -0.03 -0.00 -0.04 2.34 2.21 2dmeA15 VAL 90 H -0.28 0.44 -0.23 -0.55 8.24 7.62 2dmeA15 VAL 90 HA -0.65 0.11 0.81 -0.75 4.13 3.65 2dmeA15 VAL 90 HB -0.11 -0.07 -0.18 -0.04 2.12 1.72 2dmeA15 VAL 90 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.75 2dmeA15 VAL 90 HG23 -0.13 0.01 -0.15 -0.04 0.95 0.64 2dmeA15 THR 91 H -0.23 0.12 0.07 -0.55 8.28 7.70 2dmeA15 THR 91 HA -0.08 0.26 0.49 -0.75 4.39 4.30 2dmeA15 THR 91 HB -0.00 -0.18 0.04 -0.04 4.32 4.14 2dmeA15 THR 91 HG23 -0.09 0.06 -0.01 -0.04 1.22 1.14 2dmeA15 PRO 92 HA 0.03 0.15 0.41 -0.51 4.44 4.51 2dmeA15 PRO 92 HB2 0.04 0.01 -0.16 -0.04 2.28 2.13 2dmeA15 PRO 92 HB3 0.02 0.13 0.11 -0.04 2.02 2.23 2dmeA15 PRO 92 HG2 0.02 -0.04 0.09 -0.04 2.03 2.06 2dmeA15 PRO 92 HG3 0.01 0.12 0.09 -0.04 2.03 2.21 2dmeA15 PRO 92 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 2dmeA15 PRO 92 HD3 -0.02 0.30 0.21 -0.04 3.65 4.10 2dmeA15 ASP 93 H 0.04 0.17 -0.07 -0.55 8.40 8.00 2dmeA15 ASP 93 HA 0.07 0.14 0.39 -0.75 4.63 4.47 2dmeA15 ASP 93 HB2 0.08 0.06 0.01 -0.04 2.71 2.82 2dmeA15 ASP 93 HB3 0.06 0.04 0.06 -0.04 2.70 2.81 2dmeA15 HIS 94 H 0.13 0.03 -0.51 -0.55 8.41 7.51 2dmeA15 HIS 94 HA 0.04 0.13 0.56 -0.75 4.63 4.61 2dmeA15 HIS 94 HB2 0.01 -0.03 0.03 -0.04 3.26 3.23 2dmeA15 HIS 94 HB3 0.02 0.09 -0.01 -0.04 3.20 3.25 2dmeA15 HIS 94 HD2 0.22 0.01 -0.15 -0.04 6.97 7.01 2dmeA15 HIS 94 HE1 0.08 0.03 -0.04 -0.04 7.75 7.78 2dmeA15 LEU 95 H 0.10 0.44 -0.17 -0.55 8.37 8.19 2dmeA15 LEU 95 HA 0.09 -0.01 0.25 -0.75 4.35 3.93 2dmeA15 LEU 95 HB2 0.06 0.12 0.12 -0.04 1.64 1.90 2dmeA15 LEU 95 HB3 0.05 0.06 -0.05 -0.04 1.64 1.67 2dmeA15 LEU 95 HG 0.07 -0.04 0.02 -0.04 1.64 1.65 2dmeA15 LEU 95 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 2dmeA15 LEU 95 HD23 0.05 0.01 -0.06 -0.04 0.89 0.85 2dmeA15 ILE 96 H -0.00 0.05 -1.15 -0.55 8.25 6.60 2dmeA15 ILE 96 HA -0.03 0.10 0.56 -0.75 4.18 4.05 2dmeA15 ILE 96 HB -0.10 0.08 0.00 -0.04 1.89 1.83 2dmeA15 ILE 96 HG12 0.03 -0.06 -0.06 -0.04 1.49 1.36 2dmeA15 ILE 96 HG13 0.03 0.08 -0.07 -0.04 1.21 1.20 2dmeA15 ILE 96 HG23 -0.14 -0.02 -0.04 -0.04 0.93 0.69 2dmeA15 ILE 96 HD13 0.07 0.00 -0.02 -0.04 0.88 0.89 2dmeA15 ARG 97 H -0.15 0.17 0.08 -0.55 8.46 8.00 2dmeA15 ARG 97 HA -0.16 0.02 0.44 -0.75 4.34 3.89 2dmeA15 ARG 97 HB2 -0.61 -0.01 0.15 -0.04 1.90 1.39 2dmeA15 ARG 97 HB3 -0.23 -0.06 0.05 -0.04 1.80 1.52 2dmeA15 ARG 97 HG2 -0.04 -0.01 0.05 -0.04 1.67 1.63 2dmeA15 ARG 97 HG3 -0.08 0.07 0.12 -0.04 1.67 1.73 2dmeA15 ARG 97 HD2 0.06 -0.01 -0.01 -0.04 3.22 3.23 2dmeA15 ARG 97 HD3 -0.01 -0.06 0.00 -0.04 3.22 3.11 2dmeA15 MET 98 H -0.13 0.38 -0.42 -0.55 8.47 7.75 2dmeA15 MET 98 HA -0.02 -0.07 0.28 -0.75 4.52 3.96 2dmeA15 MET 98 HB2 0.04 0.22 -0.09 -0.04 2.15 2.27 2dmeA15 MET 98 HB3 0.07 -0.13 0.01 -0.04 2.03 1.94 2dmeA15 MET 98 HG2 0.25 -0.06 -0.13 -0.04 2.63 2.64 2dmeA15 MET 98 HG3 0.07 0.16 -0.34 -0.04 2.56 2.41 2dmeA15 MET 98 HE3 0.31 -0.01 -0.12 -0.04 2.10 2.24 2dmeA15 SER 99 H 0.01 -0.01 0.17 -0.55 8.46 8.08 2dmeA15 SER 99 HA -0.00 0.33 0.69 -0.75 4.49 4.76 2dmeA15 SER 99 HB2 0.00 -0.05 0.20 -0.04 3.95 4.06 2dmeA15 SER 99 HB3 0.01 -0.18 0.13 -0.04 3.93 3.84 2dmeA15 PRO 100 HA 0.04 0.19 0.41 -0.51 4.44 4.57 2dmeA15 PRO 100 HB2 0.04 0.03 0.06 -0.04 2.28 2.37 2dmeA15 PRO 100 HB3 0.03 0.10 0.13 -0.04 2.02 2.23 2dmeA15 PRO 100 HG2 0.02 -0.00 0.03 -0.04 2.03 2.04 2dmeA15 PRO 100 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 2dmeA15 PRO 100 HD2 0.01 0.04 0.25 -0.04 3.68 3.93 2dmeA15 PRO 100 HD3 0.01 0.29 0.22 -0.04 3.65 4.13 2dmeA15 GLU 101 H 0.01 -0.04 -0.46 -0.55 8.60 7.57 2dmeA15 GLU 101 HA 0.02 0.27 0.87 -0.75 4.29 4.70 2dmeA15 GLU 101 HB2 0.01 0.04 -0.03 -0.04 2.09 2.07 2dmeA15 GLU 101 HB3 0.00 -0.03 0.01 -0.04 1.99 1.94 2dmeA15 GLU 101 HG2 -0.00 -0.02 -0.13 -0.04 2.34 2.15 2dmeA15 GLU 101 HG3 0.01 0.04 0.07 -0.04 2.34 2.41 2dmeA15 GLU 102 H 0.01 -0.02 -0.09 -0.55 8.60 7.95 2dmeA15 GLU 102 HA -0.02 0.12 0.59 -0.75 4.29 4.22 2dmeA15 GLU 102 HB2 0.01 -0.06 0.17 -0.04 2.09 2.17 2dmeA15 GLU 102 HB3 -0.03 0.07 0.02 -0.04 1.99 2.01 2dmeA15 GLU 102 HG2 -0.01 -0.07 0.00 -0.04 2.34 2.22 2dmeA15 GLU 102 HG3 -0.01 0.04 0.05 -0.04 2.34 2.38 2dmeA15 LEU 103 H 0.02 0.43 -0.06 -0.55 8.37 8.21 2dmeA15 LEU 103 HA 0.06 0.01 0.29 -0.75 4.35 3.96 2dmeA15 LEU 103 HB2 0.02 0.01 -0.04 -0.04 1.64 1.59 2dmeA15 LEU 103 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 2dmeA15 LEU 103 HG 0.04 0.00 -0.02 -0.04 1.64 1.62 2dmeA15 LEU 103 HD13 0.03 0.00 -0.13 -0.04 0.93 0.79 2dmeA15 LEU 103 HD23 0.06 0.04 0.04 -0.04 0.89 0.98 2dmeA15 ALA 104 H 0.00 0.02 -0.94 -0.55 8.40 6.94 2dmeA15 ALA 104 HA -0.01 0.07 0.60 -0.75 4.34 4.25 2dmeA15 ALA 104 HB3 -0.02 0.01 -0.06 -0.04 1.41 1.30 2dmeA15 SER 105 H -0.01 0.11 -0.10 -0.55 8.46 7.91 2dmeA15 SER 105 HA -0.03 -0.06 0.36 -0.75 4.49 4.02 2dmeA15 SER 105 HB2 -0.05 -0.05 0.24 -0.04 3.95 4.05 2dmeA15 SER 105 HB3 -0.07 0.09 0.13 -0.04 3.93 4.04 2dmeA15 LYS 106 H -0.03 0.08 0.11 -0.55 8.42 8.03 2dmeA15 LYS 106 HA -0.00 0.23 0.89 -0.75 4.32 4.68 2dmeA15 LYS 106 HB2 -0.01 -0.04 0.19 -0.04 1.87 1.97 2dmeA15 LYS 106 HB3 0.00 -0.03 0.22 -0.04 1.79 1.94 2dmeA15 LYS 106 HG2 0.01 -0.03 0.05 -0.04 1.46 1.46 2dmeA15 LYS 106 HG3 0.02 0.05 -0.03 -0.04 1.46 1.45 2dmeA15 LYS 106 HD2 0.00 0.22 0.07 -0.04 1.69 1.95 2dmeA15 LYS 106 HD3 -0.01 -0.21 -0.01 -0.04 1.68 1.41 2dmeA15 LYS 106 HE2 -0.01 -0.10 0.04 -0.04 2.99 2.89 2dmeA15 LYS 106 HE3 0.00 -0.01 0.06 -0.04 2.99 3.00 2dmeA15 GLU 107 H -0.10 0.27 -0.28 -0.55 8.60 7.94 2dmeA15 GLU 107 HA -0.07 0.21 0.97 -0.75 4.29 4.63 2dmeA15 GLU 107 HB2 -0.18 0.03 -0.00 -0.04 2.09 1.90 2dmeA15 GLU 107 HB3 -0.14 -0.10 0.01 -0.04 1.99 1.72 2dmeA15 GLU 107 HG2 -0.07 -0.04 -0.40 -0.04 2.34 1.79 2dmeA15 GLU 107 HG3 -0.08 0.03 -0.07 -0.04 2.34 2.18 2dmeA15 LEU 108 H -0.09 0.14 0.18 -0.55 8.37 8.05 2dmeA15 LEU 108 HA -0.25 0.24 0.88 -0.75 4.35 4.47 2dmeA15 LEU 108 HB2 0.11 0.06 0.00 -0.04 1.64 1.77 2dmeA15 LEU 108 HB3 0.11 0.05 -0.00 -0.04 1.64 1.76 2dmeA15 LEU 108 HG -0.01 -0.06 0.08 -0.04 1.64 1.60 2dmeA15 LEU 108 HD13 0.04 0.02 -0.03 -0.04 0.93 0.92 2dmeA15 LEU 108 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 2dmeA15 ALA 109 H -0.12 -0.03 0.10 -0.55 8.40 7.81 2dmeA15 ALA 109 HA -0.04 0.15 0.34 -0.75 4.34 4.04 2dmeA15 ALA 109 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 2dmeA15 ALA 110 H -0.39 -0.10 -0.96 -0.55 8.40 6.40 2dmeA15 ALA 110 HA -0.21 0.06 0.31 -0.75 4.34 3.74 2dmeA15 ALA 110 HB3 -0.68 -0.01 -0.08 -0.04 1.41 0.60 2dmeA15 TRP 111 H -0.77 0.13 -0.16 -0.55 7.97 6.62 2dmeA15 TRP 111 HA -0.04 -0.06 0.34 -0.75 4.62 4.10 2dmeA15 TRP 111 HB2 -0.03 0.05 -0.01 -0.04 3.23 3.21 2dmeA15 TRP 111 HB3 -0.04 0.03 0.03 -0.04 3.23 3.21 2dmeA15 TRP 111 HD1 -0.03 0.01 0.07 -0.04 7.22 7.23 2dmeA15 TRP 111 HE1 -0.03 -0.04 -0.00 -0.04 10.20 10.08 2dmeA15 TRP 111 HE3 -0.07 0.01 -0.06 -0.04 7.59 7.43 2dmeA15 TRP 111 HZ2 -0.01 -0.02 -0.09 -0.04 7.44 7.28 2dmeA15 TRP 111 HZ3 0.01 -0.03 -0.08 -0.04 7.13 6.99 2dmeA15 TRP 111 HH2 0.04 -0.02 -0.09 -0.04 7.19 7.08 2dmeA15 ARG 112 H 0.20 0.02 0.15 -0.55 8.46 8.27 2dmeA15 ARG 112 HA 0.06 0.08 0.39 -0.75 4.34 4.12 2dmeA15 ARG 112 HB2 0.06 -0.01 0.13 -0.04 1.90 2.04 2dmeA15 ARG 112 HB3 0.05 -0.05 0.07 -0.04 1.80 1.83 2dmeA15 ARG 112 HG2 0.03 0.05 -0.27 -0.04 1.67 1.44 2dmeA15 ARG 112 HG3 0.03 0.03 0.01 -0.04 1.67 1.70 2dmeA15 ARG 112 HD2 0.02 0.01 -0.04 -0.04 3.22 3.18 2dmeA15 ARG 112 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.18 2dmeA15 ARG 113 H 0.04 0.17 0.13 -0.55 8.46 8.25 2dmeA15 ARG 113 HA 0.05 0.10 0.74 -0.75 4.34 4.47 2dmeA15 ARG 113 HB2 0.02 0.02 0.00 -0.04 1.90 1.91 2dmeA15 ARG 113 HB3 0.03 -0.06 -0.04 -0.04 1.80 1.69 2dmeA15 ARG 113 HG2 0.06 -0.03 -0.08 -0.04 1.67 1.58 2dmeA15 ARG 113 HG3 0.05 0.24 -0.02 -0.04 1.67 1.89 2dmeA15 ARG 113 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 2dmeA15 ARG 113 HD3 0.02 0.00 0.02 -0.04 3.22 3.22 2dmeA15 ARG 114 H 0.02 0.17 0.10 -0.55 8.46 8.20 2dmeA15 ARG 114 HA 0.01 0.05 0.29 -0.75 4.34 3.94 2dmeA15 ARG 114 HB2 0.01 0.02 0.15 -0.04 1.90 2.04 2dmeA15 ARG 114 HB3 0.01 -0.02 0.04 -0.04 1.80 1.78 2dmeA15 ARG 114 HG2 0.00 0.00 -0.02 -0.04 1.67 1.62 2dmeA15 ARG 114 HG3 0.00 0.01 0.04 -0.04 1.67 1.68 2dmeA15 ARG 114 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.17 2dmeA15 ARG 114 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 2dmeA15 SER 115 H 0.01 0.05 -0.28 -0.55 8.46 7.70 2dmeA15 SER 115 HA 0.01 0.16 0.89 -0.75 4.49 4.79 2dmeA15 SER 115 HB2 0.01 -0.04 0.11 -0.04 3.95 3.99 2dmeA15 SER 115 HB3 0.01 0.01 0.01 -0.04 3.93 3.91 2dmeA15 GLY 116 H 0.01 0.22 -0.06 -0.55 8.43 8.05 2dmeA15 GLY 116 HA2 0.01 0.04 0.54 -0.51 4.01 4.08 2dmeA15 GLY 116 HA3 0.01 0.08 0.31 -0.51 4.01 3.90 2dmeA15 PRO 117 HA 0.00 0.10 0.43 -0.51 4.44 4.46 2dmeA15 PRO 117 HB2 0.00 0.03 -0.02 -0.04 2.28 2.24 2dmeA15 PRO 117 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 2dmeA15 PRO 117 HG2 0.00 0.00 0.09 -0.04 2.03 2.08 2dmeA15 PRO 117 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 2dmeA15 PRO 117 HD2 0.00 0.14 0.15 -0.04 3.68 3.94 2dmeA15 PRO 117 HD3 0.00 0.10 0.04 -0.04 3.65 3.76 2dmeA15 SER 118 H 0.00 0.07 -0.10 -0.55 8.46 7.88 2dmeA15 SER 118 HA -0.00 0.02 0.47 -0.75 4.49 4.22 2dmeA15 SER 118 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.97 2dmeA15 SER 118 HB3 -0.00 -0.00 0.11 -0.04 3.93 3.99 2dmeA15 SER 119 H 0.00 0.18 0.27 -0.55 8.46 8.36 2dmeA15 SER 119 HA -0.00 0.19 0.71 -0.75 4.49 4.63 2dmeA15 SER 119 HB2 0.00 0.05 -0.00 -0.04 3.95 3.96 2dmeA15 SER 119 HB3 0.00 -0.13 0.10 -0.04 3.93 3.86 2dmeA15 GLY 120 H 0.00 0.18 0.05 -0.55 8.43 8.11 2dmeA15 GLY 120 HA2 -0.00 0.05 0.20 -0.51 4.01 3.74 2dmeA15 GLY 120 HA3 0.00 0.07 0.17 -0.51 4.01 3.74