============================================================================= 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 -13.011 -0.337 1.963 -99.200 -91.000 PHE 52 1.000 -0.177 12.885 1.298 -99.200 -91.000 PHE 54 1.000 7.498 8.574 -6.110 -99.200 -91.000 PHE 55 1.000 2.304 9.921 -7.472 -99.200 -91.000 TYR 62 0.840 -2.498 9.916 -3.658 -99.200 -91.000 TYR 66 0.840 -6.385 3.728 -4.955 -99.200 -91.000 PHE 71 1.000 -6.187 -1.844 -15.160 -99.200 -91.000 PHE 82 1.000 -3.300 -13.008 -4.445 -99.200 -91.000 HIS 94 0.900 10.966 -1.814 -6.425 -99.200 -91.000 TRP 111 1.040 9.739 -11.826 -6.853 -99.200 -91.000 TRP6 111 1.020 9.584 -9.473 -6.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmeA14 GLY 1 HA2 0.00 -0.08 0.19 -0.51 4.01 3.61 2dmeA14 GLY 1 HA3 0.01 -0.01 0.12 -0.51 4.01 3.61 2dmeA14 SER 2 H 0.01 0.11 0.03 -0.55 8.46 8.06 2dmeA14 SER 2 HA 0.01 0.07 0.45 -0.75 4.49 4.26 2dmeA14 SER 2 HB2 0.01 -0.01 0.10 -0.04 3.95 4.00 2dmeA14 SER 2 HB3 0.01 0.01 0.11 -0.04 3.93 4.02 2dmeA14 SER 3 H 0.01 0.55 0.35 -0.55 8.46 8.83 2dmeA14 SER 3 HA 0.01 0.02 0.46 -0.75 4.49 4.23 2dmeA14 SER 3 HB2 0.01 0.15 -0.28 -0.04 3.95 3.79 2dmeA14 SER 3 HB3 0.01 0.01 -0.21 -0.04 3.93 3.70 2dmeA14 GLY 4 H 0.01 0.18 0.06 -0.55 8.43 8.14 2dmeA14 GLY 4 HA2 0.01 0.19 0.87 -0.51 4.01 4.58 2dmeA14 GLY 4 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 2dmeA14 SER 5 H 0.02 0.30 -0.02 -0.55 8.46 8.22 2dmeA14 SER 5 HA 0.01 0.17 0.65 -0.75 4.49 4.56 2dmeA14 SER 5 HB2 0.02 0.05 -0.02 -0.04 3.95 3.96 2dmeA14 SER 5 HB3 0.03 -0.01 0.17 -0.04 3.93 4.08 2dmeA14 SER 6 H 0.01 0.40 -0.04 -0.55 8.46 8.29 2dmeA14 SER 6 HA 0.01 0.05 0.69 -0.75 4.49 4.49 2dmeA14 SER 6 HB2 0.01 0.00 -0.02 -0.04 3.95 3.90 2dmeA14 SER 6 HB3 0.01 -0.01 -0.04 -0.04 3.93 3.85 2dmeA14 GLY 7 H 0.01 0.11 0.04 -0.55 8.43 8.04 2dmeA14 GLY 7 HA2 0.00 0.24 0.85 -0.51 4.01 4.59 2dmeA14 GLY 7 HA3 0.00 -0.00 0.28 -0.51 4.01 3.78 2dmeA14 SER 8 H -0.00 0.23 0.15 -0.55 8.46 8.29 2dmeA14 SER 8 HA -0.00 0.13 0.46 -0.75 4.49 4.32 2dmeA14 SER 8 HB2 -0.01 0.35 -0.07 -0.04 3.95 4.18 2dmeA14 SER 8 HB3 -0.01 -0.11 -0.08 -0.04 3.93 3.68 2dmeA14 ALA 9 H -0.01 0.25 0.15 -0.55 8.40 8.23 2dmeA14 ALA 9 HA -0.03 0.10 0.40 -0.75 4.34 4.05 2dmeA14 ALA 9 HB3 -0.05 0.05 0.12 -0.04 1.41 1.50 2dmeA14 ASP 10 H -0.06 0.13 -0.10 -0.55 8.40 7.83 2dmeA14 ASP 10 HA -0.13 0.07 0.35 -0.75 4.63 4.17 2dmeA14 ASP 10 HB2 -0.05 0.07 -0.01 -0.04 2.71 2.68 2dmeA14 ASP 10 HB3 -0.06 0.04 0.09 -0.04 2.70 2.73 2dmeA14 GLN 11 H -0.03 0.06 -0.34 -0.55 8.47 7.61 2dmeA14 GLN 11 HA -0.02 0.04 0.38 -0.75 4.36 4.00 2dmeA14 GLN 11 HB2 -0.01 -0.03 0.08 -0.04 2.15 2.14 2dmeA14 GLN 11 HB3 -0.01 -0.03 0.16 -0.04 2.02 2.10 2dmeA14 GLN 11 HG2 0.00 0.00 -0.03 -0.04 2.40 2.33 2dmeA14 GLN 11 HG3 0.00 0.03 -0.14 -0.04 2.39 2.24 2dmeA14 GLN 11 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 2dmeA14 GLN 11 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.65 2dmeA14 ILE 12 H -0.02 0.51 -0.07 -0.55 8.25 8.11 2dmeA14 ILE 12 HA -0.00 0.03 0.42 -0.75 4.18 3.87 2dmeA14 ILE 12 HB -0.00 0.08 0.23 -0.04 1.89 2.16 2dmeA14 ILE 12 HG12 0.03 0.05 0.03 -0.04 1.49 1.55 2dmeA14 ILE 12 HG13 0.00 0.03 -0.03 -0.04 1.21 1.17 2dmeA14 ILE 12 HG23 0.08 -0.01 -0.06 -0.04 0.93 0.90 2dmeA14 ILE 12 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.78 2dmeA14 ARG 13 H -0.07 0.51 0.01 -0.55 8.46 8.36 2dmeA14 ARG 13 HA -0.01 0.01 0.36 -0.75 4.34 3.94 2dmeA14 ARG 13 HB2 -0.16 0.08 0.13 -0.04 1.90 1.91 2dmeA14 ARG 13 HB3 -0.15 0.01 -0.01 -0.04 1.80 1.61 2dmeA14 ARG 13 HG2 -0.25 -0.01 0.01 -0.04 1.67 1.38 2dmeA14 ARG 13 HG3 -0.26 0.04 -0.02 -0.04 1.67 1.39 2dmeA14 ARG 13 HD2 -0.78 0.05 -0.04 -0.04 3.22 2.41 2dmeA14 ARG 13 HD3 -1.42 -0.03 -0.08 -0.04 3.22 1.65 2dmeA14 GLN 14 H -0.06 0.55 -0.12 -0.55 8.47 8.30 2dmeA14 GLN 14 HA -0.02 -0.01 0.35 -0.75 4.36 3.92 2dmeA14 GLN 14 HB2 -0.03 -0.00 0.10 -0.04 2.15 2.18 2dmeA14 GLN 14 HB3 -0.02 0.13 0.16 -0.04 2.02 2.24 2dmeA14 GLN 14 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.31 2dmeA14 GLN 14 HG3 0.01 -0.02 -0.27 -0.04 2.39 2.08 2dmeA14 GLN 14 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 2dmeA14 GLN 14 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 2dmeA14 SER 15 H -0.01 0.55 -0.17 -0.55 8.46 8.29 2dmeA14 SER 15 HA 0.08 -0.05 0.36 -0.75 4.49 4.13 2dmeA14 SER 15 HB2 0.02 0.08 0.17 -0.04 3.95 4.17 2dmeA14 SER 15 HB3 -0.02 0.10 0.14 -0.04 3.93 4.12 2dmeA14 VAL 16 H -0.13 0.53 -0.15 -0.55 8.24 7.93 2dmeA14 VAL 16 HA -0.48 -0.04 0.33 -0.75 4.13 3.19 2dmeA14 VAL 16 HB -0.19 0.21 0.18 -0.04 2.12 2.28 2dmeA14 VAL 16 HG13 -0.56 -0.04 -0.06 -0.04 0.97 0.27 2dmeA14 VAL 16 HG23 -0.56 0.05 0.04 -0.04 0.95 0.44 2dmeA14 ARG 17 H -0.05 0.43 -0.24 -0.55 8.46 8.05 2dmeA14 ARG 17 HA 0.02 -0.02 0.32 -0.75 4.34 3.90 2dmeA14 ARG 17 HB2 0.03 0.09 0.21 -0.04 1.90 2.19 2dmeA14 ARG 17 HB3 0.03 -0.06 -0.01 -0.04 1.80 1.71 2dmeA14 ARG 17 HG2 0.01 -0.04 -0.03 -0.04 1.67 1.57 2dmeA14 ARG 17 HG3 -0.01 0.18 0.07 -0.04 1.67 1.86 2dmeA14 ARG 17 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 2dmeA14 ARG 17 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 2dmeA14 HIS 18 H 0.11 0.36 0.03 -0.55 8.41 8.36 2dmeA14 HIS 18 HA 0.01 -0.04 0.32 -0.75 4.63 4.18 2dmeA14 HIS 18 HB2 0.00 -0.03 0.09 -0.04 3.26 3.28 2dmeA14 HIS 18 HB3 0.01 0.12 0.17 -0.04 3.20 3.45 2dmeA14 HIS 18 HD2 0.01 -0.01 -0.01 -0.04 6.97 6.92 2dmeA14 HIS 18 HE1 0.01 0.01 -0.07 -0.04 7.75 7.65 2dmeA14 SER 19 H -0.13 0.62 -0.17 -0.55 8.46 8.23 2dmeA14 SER 19 HA -0.43 -0.03 0.33 -0.75 4.49 3.61 2dmeA14 SER 19 HB2 -0.02 0.07 0.04 -0.04 3.95 4.00 2dmeA14 SER 19 HB3 0.15 0.08 0.10 -0.04 3.93 4.22 2dmeA14 LEU 20 H 0.05 0.65 -0.03 -0.55 8.37 8.49 2dmeA14 LEU 20 HA 0.06 -0.04 0.43 -0.75 4.35 4.04 2dmeA14 LEU 20 HB2 0.06 0.16 0.30 -0.04 1.64 2.12 2dmeA14 LEU 20 HB3 0.07 -0.07 0.07 -0.04 1.64 1.66 2dmeA14 LEU 20 HG 0.22 0.14 0.13 -0.04 1.64 2.09 2dmeA14 LEU 20 HD13 0.08 -0.04 0.00 -0.04 0.93 0.94 2dmeA14 LEU 20 HD23 0.13 -0.02 0.02 -0.04 0.89 0.97 2dmeA14 LYS 21 H 0.04 0.56 0.01 -0.55 8.42 8.48 2dmeA14 LYS 21 HA 0.04 -0.04 0.28 -0.75 4.32 3.85 2dmeA14 LYS 21 HB2 0.06 -0.01 0.01 -0.04 1.87 1.89 2dmeA14 LYS 21 HB3 0.09 0.11 0.03 -0.04 1.79 1.97 2dmeA14 LYS 21 HG2 0.05 0.01 -0.11 -0.04 1.46 1.37 2dmeA14 LYS 21 HG3 0.04 -0.09 -0.15 -0.04 1.46 1.22 2dmeA14 LYS 21 HD2 0.03 0.00 -0.02 -0.04 1.69 1.66 2dmeA14 LYS 21 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.62 2dmeA14 LYS 21 HE2 0.09 0.05 -0.05 -0.04 2.99 3.04 2dmeA14 LYS 21 HE3 0.05 0.00 -0.06 -0.04 2.99 2.94 2dmeA14 ASP 22 H 0.00 0.68 -0.40 -0.55 8.40 8.14 2dmeA14 ASP 22 HA 0.06 -0.04 0.41 -0.75 4.63 4.30 2dmeA14 ASP 22 HB2 -0.15 0.07 0.05 -0.04 2.71 2.64 2dmeA14 ASP 22 HB3 -0.09 0.12 0.15 -0.04 2.70 2.84 2dmeA14 ILE 23 H -0.02 0.60 0.04 -0.55 8.25 8.32 2dmeA14 ILE 23 HA -0.04 0.05 0.51 -0.75 4.18 3.95 2dmeA14 ILE 23 HB -0.00 0.11 0.22 -0.04 1.89 2.17 2dmeA14 ILE 23 HG12 -0.06 -0.01 0.01 -0.04 1.49 1.40 2dmeA14 ILE 23 HG13 -0.05 0.07 0.05 -0.04 1.21 1.24 2dmeA14 ILE 23 HG23 -0.04 -0.02 -0.24 -0.04 0.93 0.59 2dmeA14 ILE 23 HD13 -0.06 -0.02 -0.04 -0.04 0.88 0.73 2dmeA14 LEU 24 H 0.03 0.64 0.06 -0.55 8.37 8.55 2dmeA14 LEU 24 HA 0.10 0.03 0.40 -0.75 4.35 4.13 2dmeA14 LEU 24 HB2 0.06 0.04 0.04 -0.04 1.64 1.74 2dmeA14 LEU 24 HB3 0.10 -0.03 0.10 -0.04 1.64 1.77 2dmeA14 LEU 24 HG 0.06 0.06 0.07 -0.04 1.64 1.79 2dmeA14 LEU 24 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 2dmeA14 LEU 24 HD23 0.14 -0.01 0.05 -0.04 0.89 1.03 2dmeA14 MET 25 H 0.02 0.31 -0.73 -0.55 8.47 7.53 2dmeA14 MET 25 HA 0.04 0.03 0.58 -0.75 4.52 4.42 2dmeA14 MET 25 HB2 0.03 0.19 0.27 -0.04 2.15 2.60 2dmeA14 MET 25 HB3 0.02 -0.08 0.01 -0.04 2.03 1.94 2dmeA14 MET 25 HG2 0.04 -0.04 0.04 -0.04 2.63 2.63 2dmeA14 MET 25 HG3 0.05 -0.09 -0.09 -0.04 2.56 2.38 2dmeA14 MET 25 HE3 0.03 0.03 0.06 -0.04 2.10 2.18 2dmeA14 LYS 26 H -0.01 0.48 0.03 -0.55 8.42 8.36 2dmeA14 LYS 26 HA -0.02 0.07 0.64 -0.75 4.32 4.26 2dmeA14 LYS 26 HB2 -0.04 -0.04 0.12 -0.04 1.87 1.87 2dmeA14 LYS 26 HB3 -0.02 0.02 0.15 -0.04 1.79 1.90 2dmeA14 LYS 26 HG2 -0.05 -0.04 0.07 -0.04 1.46 1.40 2dmeA14 LYS 26 HG3 -0.06 0.24 0.24 -0.04 1.46 1.84 2dmeA14 LYS 26 HD2 -0.11 0.03 -0.09 -0.04 1.69 1.48 2dmeA14 LYS 26 HD3 -0.10 -0.03 -0.55 -0.04 1.68 0.95 2dmeA14 LYS 26 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.86 2dmeA14 LYS 26 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 2dmeA14 ARG 27 H -0.06 0.44 -0.16 -0.55 8.46 8.12 2dmeA14 ARG 27 HA -0.29 0.10 0.53 -0.75 4.34 3.92 2dmeA14 ARG 27 HB2 -0.14 -0.03 0.07 -0.04 1.90 1.76 2dmeA14 ARG 27 HB3 -1.22 -0.07 -0.00 -0.04 1.80 0.47 2dmeA14 ARG 27 HG2 -0.17 0.06 0.04 -0.04 1.67 1.56 2dmeA14 ARG 27 HG3 -0.20 -0.07 -0.10 -0.04 1.67 1.25 2dmeA14 ARG 27 HD2 -0.44 -0.06 0.03 -0.04 3.22 2.71 2dmeA14 ARG 27 HD3 -0.22 -0.01 -0.02 -0.04 3.22 2.92 2dmeA14 LEU 28 H 0.03 0.20 -0.43 -0.55 8.37 7.62 2dmeA14 LEU 28 HA 0.27 0.06 0.65 -0.75 4.35 4.58 2dmeA14 LEU 28 HB2 0.11 -0.08 0.05 -0.04 1.64 1.69 2dmeA14 LEU 28 HB3 0.16 0.11 0.13 -0.04 1.64 2.00 2dmeA14 LEU 28 HG 0.05 0.10 0.22 -0.04 1.64 1.97 2dmeA14 LEU 28 HD13 0.04 0.00 -0.22 -0.04 0.93 0.71 2dmeA14 LEU 28 HD23 0.05 -0.03 0.02 -0.04 0.89 0.89 2dmeA14 THR 29 H 0.02 0.31 -0.06 -0.55 8.28 8.00 2dmeA14 THR 29 HA 0.02 0.08 0.42 -0.75 4.39 4.16 2dmeA14 THR 29 HB 0.01 0.06 0.19 -0.04 4.32 4.55 2dmeA14 THR 29 HG23 -0.01 -0.05 0.06 -0.04 1.22 1.18 2dmeA14 ASP 30 H -0.02 0.15 -0.46 -0.55 8.40 7.53 2dmeA14 ASP 30 HA -0.01 0.02 0.48 -0.75 4.63 4.36 2dmeA14 ASP 30 HB2 -0.05 -0.00 0.11 -0.04 2.71 2.73 2dmeA14 ASP 30 HB3 -0.07 0.05 0.08 -0.04 2.70 2.72 2dmeA14 SER 31 H 0.02 0.11 -0.33 -0.55 8.46 7.72 2dmeA14 SER 31 HA 0.05 0.05 0.52 -0.75 4.49 4.35 2dmeA14 SER 31 HB2 0.21 0.19 0.18 -0.04 3.95 4.49 2dmeA14 SER 31 HB3 0.16 -0.12 0.06 -0.04 3.93 3.99 2dmeA14 ASN 32 H 0.06 0.09 0.09 -0.55 8.53 8.22 2dmeA14 ASN 32 HA 0.03 0.20 0.55 -0.75 4.76 4.78 2dmeA14 ASN 32 HB2 0.03 0.00 0.14 -0.04 2.88 3.01 2dmeA14 ASN 32 HB3 0.02 -0.03 0.25 -0.04 2.79 2.99 2dmeA14 ASN 32 HD21 0.01 -0.02 0.09 -0.04 7.03 7.07 2dmeA14 ASN 32 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 2dmeA14 LEU 33 H 0.05 0.78 -0.30 -0.55 8.37 8.35 2dmeA14 LEU 33 HA 0.02 0.10 0.95 -0.75 4.35 4.66 2dmeA14 LEU 33 HB2 0.08 0.27 0.11 -0.04 1.64 2.06 2dmeA14 LEU 33 HB3 0.04 -0.12 0.03 -0.04 1.64 1.54 2dmeA14 LEU 33 HG 0.04 -0.01 -0.22 -0.04 1.64 1.41 2dmeA14 LEU 33 HD13 0.10 0.00 -0.02 -0.04 0.93 0.97 2dmeA14 LEU 33 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 2dmeA14 LYS 34 H 0.01 0.20 0.05 -0.55 8.42 8.13 2dmeA14 LYS 34 HA 0.01 0.20 0.55 -0.75 4.32 4.33 2dmeA14 LYS 34 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 2dmeA14 LYS 34 HB3 0.00 -0.02 0.17 -0.04 1.79 1.90 2dmeA14 LYS 34 HG2 0.01 0.06 -0.06 -0.04 1.46 1.42 2dmeA14 LYS 34 HG3 0.01 0.02 -0.06 -0.04 1.46 1.39 2dmeA14 LYS 34 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2dmeA14 LYS 34 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 2dmeA14 LYS 34 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2dmeA14 LYS 34 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2dmeA14 VAL 35 H 0.01 0.02 -0.82 -0.55 8.24 6.91 2dmeA14 VAL 35 HA -0.00 0.07 0.48 -0.75 4.13 3.92 2dmeA14 VAL 35 HB -0.01 -0.02 0.07 -0.04 2.12 2.12 2dmeA14 VAL 35 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.86 2dmeA14 VAL 35 HG23 0.02 0.06 -0.13 -0.04 0.95 0.86 2dmeA14 PRO 36 HA 0.01 0.16 0.43 -0.51 4.44 4.53 2dmeA14 PRO 36 HB2 0.00 -0.22 0.12 -0.04 2.28 2.14 2dmeA14 PRO 36 HB3 0.00 0.13 0.15 -0.04 2.02 2.26 2dmeA14 PRO 36 HG2 0.00 -0.18 0.06 -0.04 2.03 1.87 2dmeA14 PRO 36 HG3 -0.00 0.11 0.09 -0.04 2.03 2.19 2dmeA14 PRO 36 HD2 -0.00 0.10 0.22 -0.04 3.68 3.95 2dmeA14 PRO 36 HD3 -0.00 0.23 0.22 -0.04 3.65 4.06 2dmeA14 GLU 37 H 0.01 0.16 0.18 -0.55 8.60 8.41 2dmeA14 GLU 37 HA 0.02 0.21 0.48 -0.75 4.29 4.24 2dmeA14 GLU 37 HB2 0.01 0.10 0.12 -0.04 2.09 2.28 2dmeA14 GLU 37 HB3 0.01 -0.04 0.13 -0.04 1.99 2.04 2dmeA14 GLU 37 HG2 0.02 -0.05 -0.22 -0.04 2.34 2.04 2dmeA14 GLU 37 HG3 0.02 0.04 0.06 -0.04 2.34 2.42 2dmeA14 GLU 38 H 0.01 0.08 -0.10 -0.55 8.60 8.04 2dmeA14 GLU 38 HA 0.01 0.06 0.38 -0.75 4.29 3.99 2dmeA14 GLU 38 HB2 0.01 0.00 0.11 -0.04 2.09 2.16 2dmeA14 GLU 38 HB3 0.00 0.07 -0.03 -0.04 1.99 1.99 2dmeA14 GLU 38 HG2 0.00 0.06 -0.02 -0.04 2.34 2.35 2dmeA14 GLU 38 HG3 0.01 -0.08 0.05 -0.04 2.34 2.28 2dmeA14 LYS 39 H 0.01 0.09 -0.42 -0.55 8.42 7.54 2dmeA14 LYS 39 HA -0.00 0.04 0.28 -0.75 4.32 3.89 2dmeA14 LYS 39 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.87 2dmeA14 LYS 39 HB3 0.01 0.21 0.03 -0.04 1.79 1.99 2dmeA14 LYS 39 HG2 -0.01 0.01 -0.06 -0.04 1.46 1.35 2dmeA14 LYS 39 HG3 -0.00 -0.02 -0.37 -0.04 1.46 1.03 2dmeA14 LYS 39 HD2 -0.02 -0.08 0.02 -0.04 1.69 1.57 2dmeA14 LYS 39 HD3 -0.04 0.29 0.01 -0.04 1.68 1.90 2dmeA14 LYS 39 HE2 -0.02 -0.10 -0.04 -0.04 2.99 2.79 2dmeA14 LYS 39 HE3 -0.01 -0.14 0.04 -0.04 2.99 2.83 2dmeA14 ALA 40 H 0.02 0.26 -0.22 -0.55 8.40 7.91 2dmeA14 ALA 40 HA 0.03 0.03 0.33 -0.75 4.34 3.97 2dmeA14 ALA 40 HB3 0.04 0.02 -0.00 -0.04 1.41 1.43 2dmeA14 ALA 41 H 0.02 0.31 -0.29 -0.55 8.40 7.90 2dmeA14 ALA 41 HA 0.03 -0.03 0.37 -0.75 4.34 3.95 2dmeA14 ALA 41 HB3 0.02 0.01 0.12 -0.04 1.41 1.51 2dmeA14 LYS 42 H 0.01 0.67 0.07 -0.55 8.42 8.62 2dmeA14 LYS 42 HA 0.01 -0.05 0.32 -0.75 4.32 3.85 2dmeA14 LYS 42 HB2 0.00 0.16 0.10 -0.04 1.87 2.09 2dmeA14 LYS 42 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.71 2dmeA14 LYS 42 HG2 0.01 -0.04 0.02 -0.04 1.46 1.40 2dmeA14 LYS 42 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 2dmeA14 LYS 42 HD2 0.00 -0.07 -0.08 -0.04 1.69 1.50 2dmeA14 LYS 42 HD3 -0.00 0.06 -0.08 -0.04 1.68 1.62 2dmeA14 LYS 42 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 2dmeA14 LYS 42 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2dmeA14 VAL 43 H 0.01 0.55 -0.21 -0.55 8.24 8.04 2dmeA14 VAL 43 HA 0.01 -0.03 0.37 -0.75 4.13 3.73 2dmeA14 VAL 43 HB 0.02 0.13 0.13 -0.04 2.12 2.35 2dmeA14 VAL 43 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.75 2dmeA14 VAL 43 HG23 -0.01 0.00 -0.03 -0.04 0.95 0.87 2dmeA14 ALA 44 H 0.03 0.69 -0.01 -0.55 8.40 8.56 2dmeA14 ALA 44 HA 0.05 -0.05 0.45 -0.75 4.34 4.02 2dmeA14 ALA 44 HB3 0.04 0.02 0.15 -0.04 1.41 1.58 2dmeA14 THR 45 H 0.03 0.79 -0.02 -0.55 8.28 8.54 2dmeA14 THR 45 HA 0.03 -0.07 0.33 -0.75 4.39 3.93 2dmeA14 THR 45 HB 0.02 0.17 0.06 -0.04 4.32 4.53 2dmeA14 THR 45 HG23 0.02 -0.03 -0.00 -0.04 1.22 1.17 2dmeA14 LYS 46 H 0.03 0.49 -0.55 -0.55 8.42 7.84 2dmeA14 LYS 46 HA 0.04 0.01 0.56 -0.75 4.32 4.18 2dmeA14 LYS 46 HB2 0.03 0.29 0.25 -0.04 1.87 2.39 2dmeA14 LYS 46 HB3 0.03 -0.10 -0.05 -0.04 1.79 1.64 2dmeA14 LYS 46 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.38 2dmeA14 LYS 46 HG3 0.03 -0.06 -0.01 -0.04 1.46 1.38 2dmeA14 LYS 46 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 2dmeA14 LYS 46 HD3 0.01 0.00 -0.15 -0.04 1.68 1.51 2dmeA14 LYS 46 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.88 2dmeA14 LYS 46 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.89 2dmeA14 ILE 47 H 0.05 0.62 0.21 -0.55 8.25 8.57 2dmeA14 ILE 47 HA 0.06 0.18 0.47 -0.75 4.18 4.13 2dmeA14 ILE 47 HB 0.07 0.06 0.22 -0.04 1.89 2.19 2dmeA14 ILE 47 HG12 0.05 0.20 0.08 -0.04 1.49 1.77 2dmeA14 ILE 47 HG13 0.06 -0.05 0.02 -0.04 1.21 1.19 2dmeA14 ILE 47 HG23 0.10 -0.03 -0.05 -0.04 0.93 0.91 2dmeA14 ILE 47 HD13 0.04 -0.03 0.11 -0.04 0.88 0.96 2dmeA14 GLU 48 H 0.07 0.47 -0.20 -0.55 8.60 8.40 2dmeA14 GLU 48 HA 0.17 -0.03 0.49 -0.75 4.29 4.16 2dmeA14 GLU 48 HB2 0.03 0.04 0.05 -0.04 2.09 2.17 2dmeA14 GLU 48 HB3 0.05 0.10 -0.03 -0.04 1.99 2.07 2dmeA14 GLU 48 HG2 0.14 -0.05 0.08 -0.04 2.34 2.48 2dmeA14 GLU 48 HG3 0.01 0.13 0.04 -0.04 2.34 2.47 2dmeA14 LYS 49 H 0.09 0.30 -0.33 -0.55 8.42 7.93 2dmeA14 LYS 49 HA 0.13 -0.05 0.43 -0.75 4.32 4.08 2dmeA14 LYS 49 HB2 0.06 0.28 0.32 -0.04 1.87 2.49 2dmeA14 LYS 49 HB3 0.07 0.03 0.19 -0.04 1.79 2.04 2dmeA14 LYS 49 HG2 0.07 -0.03 -0.03 -0.04 1.46 1.43 2dmeA14 LYS 49 HG3 0.07 -0.06 0.09 -0.04 1.46 1.52 2dmeA14 LYS 49 HD2 0.04 0.05 -0.02 -0.04 1.69 1.72 2dmeA14 LYS 49 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 2dmeA14 LYS 49 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.95 2dmeA14 LYS 49 HE3 0.05 -0.02 -0.00 -0.04 2.99 2.98 2dmeA14 GLU 50 H 0.11 0.65 -0.16 -0.55 8.60 8.66 2dmeA14 GLU 50 HA 0.10 0.09 0.65 -0.75 4.29 4.38 2dmeA14 GLU 50 HB2 0.05 -0.05 0.01 -0.04 2.09 2.06 2dmeA14 GLU 50 HB3 0.06 0.16 0.14 -0.04 1.99 2.30 2dmeA14 GLU 50 HG2 -0.02 0.00 0.09 -0.04 2.34 2.37 2dmeA14 GLU 50 HG3 0.00 -0.02 -0.19 -0.04 2.34 2.10 2dmeA14 LEU 51 H 0.17 0.71 0.13 -0.55 8.37 8.83 2dmeA14 LEU 51 HA 0.28 0.03 0.42 -0.75 4.35 4.33 2dmeA14 LEU 51 HB2 0.21 0.28 0.20 -0.04 1.64 2.29 2dmeA14 LEU 51 HB3 0.43 -0.09 0.20 -0.04 1.64 2.13 2dmeA14 LEU 51 HG 0.57 -0.05 0.01 -0.04 1.64 2.13 2dmeA14 LEU 51 HD13 0.26 0.00 -0.01 -0.04 0.93 1.14 2dmeA14 LEU 51 HD23 -0.08 0.02 0.02 -0.04 0.89 0.80 2dmeA14 PHE 52 H 0.47 0.54 0.01 -0.55 8.34 8.82 2dmeA14 PHE 52 HA 0.10 0.00 0.40 -0.75 4.62 4.37 2dmeA14 PHE 52 HB2 0.06 -0.03 0.12 -0.04 3.15 3.25 2dmeA14 PHE 52 HB3 0.07 0.15 0.08 -0.04 3.06 3.32 2dmeA14 PHE 52 HD2 -0.27 0.07 -0.10 -0.04 7.28 6.94 2dmeA14 PHE 52 HE2 -0.11 -0.06 -0.16 -0.04 7.38 7.01 2dmeA14 PHE 52 HZ -0.06 -0.01 -0.11 -0.04 7.32 7.10 2dmeA14 SER 53 H 0.21 0.29 -0.45 -0.55 8.46 7.97 2dmeA14 SER 53 HA -0.14 -0.02 0.40 -0.75 4.49 3.97 2dmeA14 SER 53 HB2 0.10 0.12 0.20 -0.04 3.95 4.34 2dmeA14 SER 53 HB3 0.04 -0.06 0.09 -0.04 3.93 3.96 2dmeA14 PHE 54 H 0.21 0.35 -0.53 -0.55 8.34 7.82 2dmeA14 PHE 54 HA -0.11 0.05 0.61 -0.75 4.62 4.42 2dmeA14 PHE 54 HB2 -0.07 0.08 0.10 -0.04 3.15 3.22 2dmeA14 PHE 54 HB3 -0.19 0.04 0.25 -0.04 3.06 3.11 2dmeA14 PHE 54 HD2 -0.63 -0.01 -0.03 -0.04 7.28 6.58 2dmeA14 PHE 54 HE2 -0.25 -0.02 -0.04 -0.04 7.38 7.03 2dmeA14 PHE 54 HZ -0.14 -0.02 -0.03 -0.04 7.32 7.09 2dmeA14 PHE 55 H 0.26 0.61 0.19 -0.55 8.34 8.85 2dmeA14 PHE 55 HA -0.14 0.08 0.49 -0.75 4.62 4.30 2dmeA14 PHE 55 HB2 0.21 0.09 0.15 -0.04 3.15 3.55 2dmeA14 PHE 55 HB3 0.08 -0.16 0.03 -0.04 3.06 2.97 2dmeA14 PHE 55 HD2 0.25 0.02 -0.03 -0.04 7.28 7.48 2dmeA14 PHE 55 HE2 0.15 -0.04 -0.02 -0.04 7.38 7.43 2dmeA14 PHE 55 HZ 0.16 -0.01 0.02 -0.04 7.32 7.45 2dmeA14 ARG 56 H -0.15 0.44 -0.30 -0.55 8.46 7.89 2dmeA14 ARG 56 HA -0.54 0.06 0.29 -0.75 4.34 3.40 2dmeA14 ARG 56 HB2 -0.15 0.10 -0.43 -0.04 1.90 1.38 2dmeA14 ARG 56 HB3 -0.16 -0.11 0.23 -0.04 1.80 1.71 2dmeA14 ARG 56 HG2 -0.18 -0.11 0.05 -0.04 1.67 1.40 2dmeA14 ARG 56 HG3 -0.19 0.26 -0.05 -0.04 1.67 1.65 2dmeA14 ARG 56 HD2 -0.15 0.06 -0.07 -0.04 3.22 3.03 2dmeA14 ARG 56 HD3 -0.10 -0.10 0.01 -0.04 3.22 2.98 2dmeA14 ASP 57 H -0.20 0.21 -0.34 -0.55 8.40 7.52 2dmeA14 ASP 57 HA -0.02 0.05 0.37 -0.75 4.63 4.29 2dmeA14 ASP 57 HB2 0.00 0.19 -0.24 -0.04 2.71 2.63 2dmeA14 ASP 57 HB3 0.01 -0.29 0.09 -0.04 2.70 2.48 2dmeA14 THR 58 H 0.01 0.18 0.10 -0.55 8.28 8.03 2dmeA14 THR 58 HA -0.31 0.23 0.88 -0.75 4.39 4.44 2dmeA14 THR 58 HB 0.05 0.03 0.21 -0.04 4.32 4.57 2dmeA14 THR 58 HG23 -0.14 0.00 -0.11 -0.04 1.22 0.92 2dmeA14 ASP 59 H 0.04 0.10 -0.30 -0.55 8.40 7.70 2dmeA14 ASP 59 HA 0.03 0.16 0.40 -0.75 4.63 4.46 2dmeA14 ASP 59 HB2 0.03 0.10 0.10 -0.04 2.71 2.91 2dmeA14 ASP 59 HB3 0.02 -0.11 0.04 -0.04 2.70 2.61 2dmeA14 ALA 60 H 0.01 0.20 0.17 -0.55 8.40 8.24 2dmeA14 ALA 60 HA 0.00 0.14 0.46 -0.75 4.34 4.19 2dmeA14 ALA 60 HB3 0.00 0.05 0.11 -0.04 1.41 1.52 2dmeA14 LYS 61 H -0.03 0.06 -0.18 -0.55 8.42 7.71 2dmeA14 LYS 61 HA -0.08 0.13 0.39 -0.75 4.32 4.00 2dmeA14 LYS 61 HB2 0.16 0.11 -0.01 -0.04 1.87 2.08 2dmeA14 LYS 61 HB3 0.05 0.03 0.06 -0.04 1.79 1.89 2dmeA14 LYS 61 HG2 0.02 -0.15 0.01 -0.04 1.46 1.30 2dmeA14 LYS 61 HG3 -0.07 0.02 -0.14 -0.04 1.46 1.24 2dmeA14 LYS 61 HD2 0.22 0.09 -0.02 -0.04 1.69 1.94 2dmeA14 LYS 61 HD3 0.31 0.07 -0.03 -0.04 1.68 1.99 2dmeA14 LYS 61 HE2 0.08 0.07 0.00 -0.04 2.99 3.10 2dmeA14 LYS 61 HE3 0.07 -0.03 0.01 -0.04 2.99 3.00 2dmeA14 TYR 62 H -0.20 0.06 -0.59 -0.55 8.29 7.02 2dmeA14 TYR 62 HA -1.83 0.14 0.43 -0.75 4.56 2.55 2dmeA14 TYR 62 HB2 -0.19 0.10 0.03 -0.04 3.06 2.97 2dmeA14 TYR 62 HB3 -0.14 0.07 -0.08 -0.04 2.98 2.79 2dmeA14 TYR 62 HD2 0.16 0.04 -0.07 -0.04 7.15 7.25 2dmeA14 TYR 62 HE2 0.12 -0.06 -0.08 -0.04 6.85 6.79 2dmeA14 LYS 63 H -0.06 0.38 -0.12 -0.55 8.42 8.06 2dmeA14 LYS 63 HA -0.24 0.05 0.49 -0.75 4.32 3.87 2dmeA14 LYS 63 HB2 -0.00 0.04 0.10 -0.04 1.87 1.97 2dmeA14 LYS 63 HB3 0.06 0.00 0.04 -0.04 1.79 1.84 2dmeA14 LYS 63 HG2 0.11 -0.03 0.01 -0.04 1.46 1.52 2dmeA14 LYS 63 HG3 0.19 0.04 0.03 -0.04 1.46 1.68 2dmeA14 LYS 63 HD2 0.10 0.17 -0.01 -0.04 1.69 1.90 2dmeA14 LYS 63 HD3 0.05 -0.06 -0.00 -0.04 1.68 1.62 2dmeA14 LYS 63 HE2 0.08 -0.02 0.01 -0.04 2.99 3.01 2dmeA14 LYS 63 HE3 0.06 -0.02 -0.00 -0.04 2.99 2.98 2dmeA14 ASN 64 H -0.10 0.62 -0.05 -0.55 8.53 8.45 2dmeA14 ASN 64 HA -0.05 0.02 0.30 -0.75 4.76 4.27 2dmeA14 ASN 64 HB2 -0.07 0.06 0.15 -0.04 2.88 2.98 2dmeA14 ASN 64 HB3 -0.03 0.00 -0.06 -0.04 2.79 2.66 2dmeA14 ASN 64 HD21 -0.03 -0.07 -0.35 -0.04 7.03 6.54 2dmeA14 ASN 64 HD22 -0.02 -0.06 -0.06 -0.04 7.74 7.56 2dmeA14 LYS 65 H -0.15 0.25 -0.66 -0.55 8.42 7.31 2dmeA14 LYS 65 HA 0.04 0.07 0.51 -0.75 4.32 4.18 2dmeA14 LYS 65 HB2 0.31 0.05 0.11 -0.04 1.87 2.30 2dmeA14 LYS 65 HB3 0.12 0.13 0.13 -0.04 1.79 2.13 2dmeA14 LYS 65 HG2 0.36 0.01 0.02 -0.04 1.46 1.82 2dmeA14 LYS 65 HG3 0.16 -0.07 -0.19 -0.04 1.46 1.32 2dmeA14 LYS 65 HD2 0.06 0.09 0.09 -0.04 1.69 1.90 2dmeA14 LYS 65 HD3 0.07 -0.12 0.16 -0.04 1.68 1.75 2dmeA14 LYS 65 HE2 0.24 -0.00 0.04 -0.04 2.99 3.23 2dmeA14 LYS 65 HE3 0.07 0.14 0.06 -0.04 2.99 3.22 2dmeA14 TYR 66 H -0.05 0.35 -0.06 -0.55 8.29 7.98 2dmeA14 TYR 66 HA -0.05 0.02 0.44 -0.75 4.56 4.21 2dmeA14 TYR 66 HB2 -0.25 -0.02 0.13 -0.04 3.06 2.88 2dmeA14 TYR 66 HB3 -0.28 0.07 0.29 -0.04 2.98 3.02 2dmeA14 TYR 66 HD2 -0.07 -0.02 0.02 -0.04 7.15 7.03 2dmeA14 TYR 66 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.77 2dmeA14 ARG 67 H -0.15 0.73 -0.04 -0.55 8.46 8.45 2dmeA14 ARG 67 HA -0.59 0.03 0.36 -0.75 4.34 3.38 2dmeA14 ARG 67 HB2 -0.11 -0.00 0.08 -0.04 1.90 1.83 2dmeA14 ARG 67 HB3 -0.17 -0.04 0.04 -0.04 1.80 1.59 2dmeA14 ARG 67 HG2 -0.05 -0.10 -0.10 -0.04 1.67 1.38 2dmeA14 ARG 67 HG3 -0.08 0.20 -0.03 -0.04 1.67 1.71 2dmeA14 ARG 67 HD2 -0.03 0.00 -0.59 -0.04 3.22 2.55 2dmeA14 ARG 67 HD3 -0.01 -0.05 -0.08 -0.04 3.22 3.04 2dmeA14 SER 68 H -0.09 0.18 -1.04 -0.55 8.46 6.97 2dmeA14 SER 68 HA 0.01 0.10 0.75 -0.75 4.49 4.60 2dmeA14 SER 68 HB2 -0.02 0.14 0.30 -0.04 3.95 4.33 2dmeA14 SER 68 HB3 -0.03 -0.05 0.01 -0.04 3.93 3.83 2dmeA14 LEU 69 H 0.00 0.79 0.22 -0.55 8.37 8.83 2dmeA14 LEU 69 HA 0.04 0.05 0.38 -0.75 4.35 4.07 2dmeA14 LEU 69 HB2 0.05 0.04 0.14 -0.04 1.64 1.83 2dmeA14 LEU 69 HB3 0.05 -0.06 0.02 -0.04 1.64 1.61 2dmeA14 LEU 69 HG 0.06 0.22 0.04 -0.04 1.64 1.92 2dmeA14 LEU 69 HD13 0.06 -0.04 -0.19 -0.04 0.93 0.72 2dmeA14 LEU 69 HD23 0.03 -0.01 0.05 -0.04 0.89 0.93 2dmeA14 MET 70 H -0.06 0.37 -0.43 -0.55 8.47 7.82 2dmeA14 MET 70 HA 0.01 0.06 0.68 -0.75 4.52 4.52 2dmeA14 MET 70 HB2 -0.06 -0.04 0.05 -0.04 2.15 2.07 2dmeA14 MET 70 HB3 -0.06 0.02 0.03 -0.04 2.03 1.98 2dmeA14 MET 70 HG2 -0.24 0.05 -0.09 -0.04 2.63 2.31 2dmeA14 MET 70 HG3 -0.15 0.00 -0.27 -0.04 2.56 2.11 2dmeA14 MET 70 HE3 -0.04 -0.02 -0.10 -0.04 2.10 1.90 2dmeA14 PHE 71 H 0.10 0.22 -0.49 -0.55 8.34 7.61 2dmeA14 PHE 71 HA -0.07 0.02 0.37 -0.75 4.62 4.19 2dmeA14 PHE 71 HB2 -0.07 0.29 0.41 -0.04 3.15 3.73 2dmeA14 PHE 71 HB3 -0.04 0.09 0.18 -0.04 3.06 3.25 2dmeA14 PHE 71 HD2 -0.04 0.04 -0.10 -0.04 7.28 7.15 2dmeA14 PHE 71 HE2 -0.02 -0.03 -0.00 -0.04 7.38 7.29 2dmeA14 PHE 71 HZ -0.02 -0.03 0.01 -0.04 7.32 7.24 2dmeA14 ASN 72 H 0.13 0.27 -0.48 -0.55 8.53 7.90 2dmeA14 ASN 72 HA 0.08 0.10 0.69 -0.75 4.76 4.88 2dmeA14 ASN 72 HB2 0.10 0.09 0.05 -0.04 2.88 3.08 2dmeA14 ASN 72 HB3 0.09 0.02 0.01 -0.04 2.79 2.86 2dmeA14 ASN 72 HD21 0.20 0.09 -0.07 -0.04 7.03 7.21 2dmeA14 ASN 72 HD22 0.14 -0.01 -0.07 -0.04 7.74 7.75 2dmeA14 LEU 73 H 0.03 0.12 -0.16 -0.55 8.37 7.82 2dmeA14 LEU 73 HA 0.07 -0.02 0.49 -0.75 4.35 4.13 2dmeA14 LEU 73 HB2 0.00 0.10 0.21 -0.04 1.64 1.91 2dmeA14 LEU 73 HB3 0.04 -0.04 0.06 -0.04 1.64 1.65 2dmeA14 LEU 73 HG 0.06 0.18 0.20 -0.04 1.64 2.04 2dmeA14 LEU 73 HD13 0.05 0.00 -0.03 -0.04 0.93 0.91 2dmeA14 LEU 73 HD23 0.12 -0.05 0.00 -0.04 0.89 0.92 2dmeA14 LYS 74 H -0.08 0.51 -0.20 -0.55 8.42 8.10 2dmeA14 LYS 74 HA -0.10 0.10 0.56 -0.75 4.32 4.12 2dmeA14 LYS 74 HB2 -0.13 -0.04 0.09 -0.04 1.87 1.75 2dmeA14 LYS 74 HB3 -0.11 -0.06 0.03 -0.04 1.79 1.61 2dmeA14 LYS 74 HG2 -0.19 0.15 -0.02 -0.04 1.46 1.36 2dmeA14 LYS 74 HG3 -0.28 0.09 -0.27 -0.04 1.46 0.96 2dmeA14 LYS 74 HD2 -0.21 -0.04 -0.04 -0.04 1.69 1.36 2dmeA14 LYS 74 HD3 -0.15 -0.05 -0.04 -0.04 1.68 1.40 2dmeA14 LYS 74 HE2 -0.18 -0.02 -0.06 -0.04 2.99 2.69 2dmeA14 LYS 74 HE3 -0.57 0.07 0.03 -0.04 2.99 2.48 2dmeA14 ASP 75 H -0.09 0.13 -0.77 -0.55 8.40 7.13 2dmeA14 ASP 75 HA -0.13 0.10 0.62 -0.75 4.63 4.47 2dmeA14 ASP 75 HB2 -0.11 0.24 0.28 -0.04 2.71 3.08 2dmeA14 ASP 75 HB3 -0.01 -0.03 0.20 -0.04 2.70 2.82 2dmeA14 PRO 76 HA -0.05 0.14 0.31 -0.51 4.44 4.33 2dmeA14 PRO 76 HB2 -0.03 0.01 -0.00 -0.04 2.28 2.21 2dmeA14 PRO 76 HB3 -0.05 0.05 0.09 -0.04 2.02 2.07 2dmeA14 PRO 76 HG2 -0.03 -0.02 0.04 -0.04 2.03 1.98 2dmeA14 PRO 76 HG3 -0.05 0.04 0.08 -0.04 2.03 2.07 2dmeA14 PRO 76 HD2 -0.07 0.02 0.26 -0.04 3.68 3.85 2dmeA14 PRO 76 HD3 -0.09 0.32 0.28 -0.04 3.65 4.13 2dmeA14 LYS 77 H -0.02 0.06 -0.36 -0.55 8.42 7.55 2dmeA14 LYS 77 HA 0.01 0.10 0.50 -0.75 4.32 4.18 2dmeA14 LYS 77 HB2 0.02 -0.00 0.03 -0.04 1.87 1.88 2dmeA14 LYS 77 HB3 0.02 0.01 0.03 -0.04 1.79 1.80 2dmeA14 LYS 77 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.42 2dmeA14 LYS 77 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 2dmeA14 LYS 77 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 2dmeA14 LYS 77 HD3 -0.00 0.02 -0.13 -0.04 1.68 1.53 2dmeA14 LYS 77 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 2dmeA14 LYS 77 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2dmeA14 ASN 78 H 0.02 0.17 -0.25 -0.55 8.53 7.92 2dmeA14 ASN 78 HA 0.06 0.16 0.89 -0.75 4.76 5.12 2dmeA14 ASN 78 HB2 0.06 -0.05 0.07 -0.04 2.88 2.91 2dmeA14 ASN 78 HB3 0.07 0.13 0.28 -0.04 2.79 3.22 2dmeA14 ASN 78 HD21 0.08 -0.11 0.04 -0.04 7.03 7.00 2dmeA14 ASN 78 HD22 0.09 0.27 0.25 -0.04 7.74 8.31 2dmeA14 ASN 79 H 0.07 0.30 -0.14 -0.55 8.53 8.22 2dmeA14 ASN 79 HA 0.12 0.24 0.70 -0.75 4.76 5.07 2dmeA14 ASN 79 HB2 0.02 0.12 -0.00 -0.04 2.88 2.97 2dmeA14 ASN 79 HB3 0.08 -0.01 0.12 -0.04 2.79 2.94 2dmeA14 ASN 79 HD21 0.14 -0.02 0.13 -0.04 7.03 7.23 2dmeA14 ASN 79 HD22 0.18 -0.01 0.08 -0.04 7.74 7.95 2dmeA14 ILE 80 H 0.18 0.18 -0.57 -0.55 8.25 7.49 2dmeA14 ILE 80 HA 0.06 0.25 0.91 -0.75 4.18 4.65 2dmeA14 ILE 80 HB 0.10 0.01 0.06 -0.04 1.89 2.02 2dmeA14 ILE 80 HG12 0.09 0.16 -0.34 -0.04 1.49 1.35 2dmeA14 ILE 80 HG13 0.09 -0.03 -0.17 -0.04 1.21 1.06 2dmeA14 ILE 80 HG23 0.05 -0.02 -0.04 -0.04 0.93 0.88 2dmeA14 ILE 80 HD13 0.07 0.01 -0.01 -0.04 0.88 0.91 2dmeA14 LEU 81 H 0.12 0.22 0.06 -0.55 8.37 8.23 2dmeA14 LEU 81 HA 0.05 0.03 0.36 -0.75 4.35 4.05 2dmeA14 LEU 81 HB2 0.11 0.15 0.16 -0.04 1.64 2.03 2dmeA14 LEU 81 HB3 0.13 -0.05 0.11 -0.04 1.64 1.78 2dmeA14 LEU 81 HG 0.07 -0.04 -0.06 -0.04 1.64 1.56 2dmeA14 LEU 81 HD13 0.12 -0.01 0.04 -0.04 0.93 1.03 2dmeA14 LEU 81 HD23 0.09 0.04 0.03 -0.04 0.89 1.00 2dmeA14 PHE 82 H 0.29 0.25 -0.11 -0.55 8.34 8.22 2dmeA14 PHE 82 HA -0.01 0.01 0.33 -0.75 4.62 4.20 2dmeA14 PHE 82 HB2 -0.01 -0.01 0.03 -0.04 3.15 3.12 2dmeA14 PHE 82 HB3 -0.00 0.11 0.10 -0.04 3.06 3.23 2dmeA14 PHE 82 HD2 -0.00 -0.09 -0.31 -0.04 7.28 6.83 2dmeA14 PHE 82 HE2 -0.00 0.16 -0.23 -0.04 7.38 7.27 2dmeA14 PHE 82 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 2dmeA14 LYS 83 H -0.90 0.31 -0.57 -0.55 8.42 6.71 2dmeA14 LYS 83 HA -0.73 0.03 0.57 -0.75 4.32 3.44 2dmeA14 LYS 83 HB2 -1.35 0.03 0.06 -0.04 1.87 0.58 2dmeA14 LYS 83 HB3 -0.42 0.04 0.09 -0.04 1.79 1.46 2dmeA14 LYS 83 HG2 -0.26 -0.05 -0.03 -0.04 1.46 1.09 2dmeA14 LYS 83 HG3 -0.39 -0.03 0.06 -0.04 1.46 1.05 2dmeA14 LYS 83 HD2 -0.16 0.05 0.01 -0.04 1.69 1.56 2dmeA14 LYS 83 HD3 -0.12 0.01 0.02 -0.04 1.68 1.55 2dmeA14 LYS 83 HE2 -0.07 -0.02 -0.04 -0.04 2.99 2.81 2dmeA14 LYS 83 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2dmeA14 LYS 84 H -0.24 0.66 0.11 -0.55 8.42 8.40 2dmeA14 LYS 84 HA -0.29 0.00 0.43 -0.75 4.32 3.70 2dmeA14 LYS 84 HB2 -0.12 0.07 0.10 -0.04 1.87 1.88 2dmeA14 LYS 84 HB3 -0.41 -0.11 0.02 -0.04 1.79 1.25 2dmeA14 LYS 84 HG2 -0.04 -0.01 -0.05 -0.04 1.46 1.32 2dmeA14 LYS 84 HG3 -0.06 0.19 -0.41 -0.04 1.46 1.14 2dmeA14 LYS 84 HD2 0.15 -0.05 -0.16 -0.04 1.69 1.58 2dmeA14 LYS 84 HD3 0.15 0.01 -0.04 -0.04 1.68 1.75 2dmeA14 LYS 84 HE2 0.62 0.09 -0.03 -0.04 2.99 3.64 2dmeA14 LYS 84 HE3 0.59 -0.04 -0.05 -0.04 2.99 3.44 2dmeA14 VAL 85 H -0.15 0.67 -0.22 -0.55 8.24 7.99 2dmeA14 VAL 85 HA -0.14 0.31 0.52 -0.75 4.13 4.07 2dmeA14 VAL 85 HB -0.04 0.06 0.02 -0.04 2.12 2.12 2dmeA14 VAL 85 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.77 2dmeA14 VAL 85 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 2dmeA14 LEU 86 H -0.14 0.40 -0.09 -0.55 8.37 8.01 2dmeA14 LEU 86 HA -0.05 0.01 0.34 -0.75 4.35 3.89 2dmeA14 LEU 86 HB2 -0.16 0.11 0.27 -0.04 1.64 1.82 2dmeA14 LEU 86 HB3 -0.07 -0.04 -0.04 -0.04 1.64 1.45 2dmeA14 LEU 86 HG 0.00 -0.11 -0.05 -0.04 1.64 1.44 2dmeA14 LEU 86 HD13 0.02 0.01 0.05 -0.04 0.93 0.97 2dmeA14 LEU 86 HD23 0.09 -0.01 -0.00 -0.04 0.89 0.92 2dmeA14 LYS 87 H -0.18 0.67 -0.06 -0.55 8.42 8.29 2dmeA14 LYS 87 HA -0.10 0.01 0.41 -0.75 4.32 3.88 2dmeA14 LYS 87 HB2 -0.17 0.15 0.15 -0.04 1.87 1.95 2dmeA14 LYS 87 HB3 -0.19 -0.15 0.04 -0.04 1.79 1.45 2dmeA14 LYS 87 HG2 -0.11 -0.03 -0.03 -0.04 1.46 1.25 2dmeA14 LYS 87 HG3 -0.09 0.01 0.04 -0.04 1.46 1.38 2dmeA14 LYS 87 HD2 -0.08 -0.02 0.02 -0.04 1.69 1.58 2dmeA14 LYS 87 HD3 -0.11 0.01 0.02 -0.04 1.68 1.55 2dmeA14 LYS 87 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 2dmeA14 LYS 87 HE3 -0.05 0.00 0.01 -0.04 2.99 2.91 2dmeA14 GLY 88 H -0.19 0.22 -0.41 -0.55 8.43 7.50 2dmeA14 GLY 88 HA2 -0.13 0.08 0.15 -0.51 4.01 3.59 2dmeA14 GLY 88 HA3 -0.13 0.15 0.78 -0.51 4.01 4.30 2dmeA14 GLU 89 H -0.33 0.06 0.11 -0.55 8.60 7.90 2dmeA14 GLU 89 HA -0.64 0.02 0.35 -0.75 4.29 3.27 2dmeA14 GLU 89 HB2 -0.64 -0.06 0.30 -0.04 2.09 1.65 2dmeA14 GLU 89 HB3 -1.95 -0.09 -0.01 -0.04 1.99 -0.10 2dmeA14 GLU 89 HG2 -0.37 0.03 0.02 -0.04 2.34 1.98 2dmeA14 GLU 89 HG3 -0.41 -0.03 0.02 -0.04 2.34 1.88 2dmeA14 VAL 90 H -0.46 0.51 -0.36 -0.55 8.24 7.37 2dmeA14 VAL 90 HA -0.33 0.08 0.77 -0.75 4.13 3.89 2dmeA14 VAL 90 HB -0.14 -0.04 -0.17 -0.04 2.12 1.74 2dmeA14 VAL 90 HG13 0.07 -0.01 -0.18 -0.04 0.97 0.81 2dmeA14 VAL 90 HG23 -0.17 -0.00 -0.16 -0.04 0.95 0.58 2dmeA14 THR 91 H -0.03 0.11 0.12 -0.55 8.28 7.94 2dmeA14 THR 91 HA -0.04 0.29 0.48 -0.75 4.39 4.36 2dmeA14 THR 91 HB 0.03 -0.23 0.06 -0.04 4.32 4.14 2dmeA14 THR 91 HG23 -0.03 0.07 0.03 -0.04 1.22 1.25 2dmeA14 PRO 92 HA 0.02 0.12 0.40 -0.51 4.44 4.47 2dmeA14 PRO 92 HB2 0.03 -0.02 0.01 -0.04 2.28 2.26 2dmeA14 PRO 92 HB3 0.01 0.10 0.16 -0.04 2.02 2.25 2dmeA14 PRO 92 HG2 0.01 0.00 -0.00 -0.04 2.03 2.01 2dmeA14 PRO 92 HG3 0.00 0.11 0.08 -0.04 2.03 2.17 2dmeA14 PRO 92 HD2 -0.01 0.06 0.22 -0.04 3.68 3.92 2dmeA14 PRO 92 HD3 -0.02 0.32 0.22 -0.04 3.65 4.13 2dmeA14 ASP 93 H 0.04 0.01 -0.53 -0.55 8.40 7.37 2dmeA14 ASP 93 HA 0.01 0.24 0.80 -0.75 4.63 4.92 2dmeA14 ASP 93 HB2 0.02 0.06 0.04 -0.04 2.71 2.79 2dmeA14 ASP 93 HB3 0.03 0.03 -0.06 -0.04 2.70 2.66 2dmeA14 HIS 94 H 0.11 0.08 -0.18 -0.55 8.41 7.88 2dmeA14 HIS 94 HA -0.04 0.19 0.74 -0.75 4.63 4.77 2dmeA14 HIS 94 HB2 0.02 -0.00 0.07 -0.04 3.26 3.31 2dmeA14 HIS 94 HB3 0.05 0.04 0.06 -0.04 3.20 3.31 2dmeA14 HIS 94 HD2 0.00 0.03 -0.01 -0.04 6.97 6.95 2dmeA14 HIS 94 HE1 0.04 0.00 -0.07 -0.04 7.75 7.68 2dmeA14 LEU 95 H 0.07 0.48 -0.00 -0.55 8.37 8.38 2dmeA14 LEU 95 HA 0.05 0.02 0.27 -0.75 4.35 3.94 2dmeA14 LEU 95 HB2 0.04 0.08 0.01 -0.04 1.64 1.74 2dmeA14 LEU 95 HB3 0.03 0.02 -0.07 -0.04 1.64 1.58 2dmeA14 LEU 95 HG 0.04 0.02 -0.09 -0.04 1.64 1.56 2dmeA14 LEU 95 HD13 0.06 0.00 0.03 -0.04 0.93 0.98 2dmeA14 LEU 95 HD23 0.05 0.00 -0.06 -0.04 0.89 0.83 2dmeA14 ILE 96 H -0.08 -0.02 -1.09 -0.55 8.25 6.52 2dmeA14 ILE 96 HA -0.05 0.13 0.57 -0.75 4.18 4.07 2dmeA14 ILE 96 HB -0.32 0.08 -0.08 -0.04 1.89 1.53 2dmeA14 ILE 96 HG12 0.02 -0.01 -0.08 -0.04 1.49 1.38 2dmeA14 ILE 96 HG13 -0.03 -0.12 -0.21 -0.04 1.21 0.81 2dmeA14 ILE 96 HG23 -0.13 -0.01 -0.03 -0.04 0.93 0.72 2dmeA14 ILE 96 HD13 -0.02 0.03 -0.04 -0.04 0.88 0.81 2dmeA14 ARG 97 H -0.28 0.13 -0.03 -0.55 8.46 7.72 2dmeA14 ARG 97 HA -0.27 0.07 0.48 -0.75 4.34 3.87 2dmeA14 ARG 97 HB2 -0.52 -0.01 0.18 -0.04 1.90 1.51 2dmeA14 ARG 97 HB3 -0.29 -0.06 0.07 -0.04 1.80 1.48 2dmeA14 ARG 97 HG2 -0.24 -0.00 0.04 -0.04 1.67 1.43 2dmeA14 ARG 97 HG3 -0.38 0.03 0.05 -0.04 1.67 1.33 2dmeA14 ARG 97 HD2 -0.07 0.01 0.01 -0.04 3.22 3.13 2dmeA14 ARG 97 HD3 -0.02 -0.04 0.03 -0.04 3.22 3.16 2dmeA14 MET 98 H -0.22 0.29 -0.49 -0.55 8.47 7.51 2dmeA14 MET 98 HA -0.12 -0.05 0.40 -0.75 4.52 4.01 2dmeA14 MET 98 HB2 -0.02 0.20 -0.05 -0.04 2.15 2.25 2dmeA14 MET 98 HB3 0.03 -0.08 -0.04 -0.04 2.03 1.90 2dmeA14 MET 98 HG2 -0.20 0.08 -0.21 -0.04 2.63 2.26 2dmeA14 MET 98 HG3 0.13 -0.06 -0.19 -0.04 2.56 2.40 2dmeA14 MET 98 HE3 0.19 -0.00 -0.14 -0.04 2.10 2.11 2dmeA14 SER 99 H -0.02 0.01 0.17 -0.55 8.46 8.08 2dmeA14 SER 99 HA -0.01 0.31 0.62 -0.75 4.49 4.65 2dmeA14 SER 99 HB2 -0.01 -0.12 0.12 -0.04 3.95 3.90 2dmeA14 SER 99 HB3 -0.01 0.14 0.12 -0.04 3.93 4.14 2dmeA14 PRO 100 HA -0.00 0.16 0.39 -0.51 4.44 4.48 2dmeA14 PRO 100 HB2 -0.03 0.04 0.04 -0.04 2.28 2.29 2dmeA14 PRO 100 HB3 -0.03 0.09 0.11 -0.04 2.02 2.14 2dmeA14 PRO 100 HG2 -0.01 0.01 0.02 -0.04 2.03 2.00 2dmeA14 PRO 100 HG3 -0.02 0.08 0.07 -0.04 2.03 2.13 2dmeA14 PRO 100 HD2 -0.01 0.05 0.24 -0.04 3.68 3.92 2dmeA14 PRO 100 HD3 -0.01 0.27 0.21 -0.04 3.65 4.09 2dmeA14 GLU 101 H -0.00 0.02 -0.49 -0.55 8.60 7.57 2dmeA14 GLU 101 HA 0.00 0.25 0.78 -0.75 4.29 4.58 2dmeA14 GLU 101 HB2 -0.01 0.03 -0.01 -0.04 2.09 2.07 2dmeA14 GLU 101 HB3 -0.00 -0.01 -0.01 -0.04 1.99 1.92 2dmeA14 GLU 101 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 2dmeA14 GLU 101 HG3 -0.00 0.04 0.07 -0.04 2.34 2.41 2dmeA14 GLU 102 H 0.01 0.14 -0.16 -0.55 8.60 8.04 2dmeA14 GLU 102 HA -0.00 0.14 0.72 -0.75 4.29 4.40 2dmeA14 GLU 102 HB2 0.01 -0.01 0.16 -0.04 2.09 2.20 2dmeA14 GLU 102 HB3 0.01 0.05 0.02 -0.04 1.99 2.02 2dmeA14 GLU 102 HG2 -0.01 -0.04 -0.07 -0.04 2.34 2.18 2dmeA14 GLU 102 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 2dmeA14 LEU 103 H 0.03 0.31 -0.09 -0.55 8.37 8.08 2dmeA14 LEU 103 HA 0.09 0.05 0.32 -0.75 4.35 4.05 2dmeA14 LEU 103 HB2 0.05 0.03 -0.03 -0.04 1.64 1.64 2dmeA14 LEU 103 HB3 0.07 -0.00 0.02 -0.04 1.64 1.69 2dmeA14 LEU 103 HG 0.04 0.14 -0.05 -0.04 1.64 1.73 2dmeA14 LEU 103 HD13 0.03 0.00 -0.15 -0.04 0.93 0.77 2dmeA14 LEU 103 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 2dmeA14 ALA 104 H 0.04 -0.00 -0.85 -0.55 8.40 7.04 2dmeA14 ALA 104 HA 0.06 0.12 0.56 -0.75 4.34 4.33 2dmeA14 ALA 104 HB3 0.04 0.01 -0.06 -0.04 1.41 1.35 2dmeA14 SER 105 H 0.03 0.06 -0.22 -0.55 8.46 7.78 2dmeA14 SER 105 HA 0.01 -0.04 0.36 -0.75 4.49 4.07 2dmeA14 SER 105 HB2 -0.01 0.02 0.25 -0.04 3.95 4.16 2dmeA14 SER 105 HB3 -0.03 0.00 0.11 -0.04 3.93 3.96 2dmeA14 LYS 106 H 0.02 0.13 0.11 -0.55 8.42 8.13 2dmeA14 LYS 106 HA 0.09 0.14 0.83 -0.75 4.32 4.63 2dmeA14 LYS 106 HB2 0.06 -0.00 0.21 -0.04 1.87 2.10 2dmeA14 LYS 106 HB3 0.08 0.04 0.03 -0.04 1.79 1.89 2dmeA14 LYS 106 HG2 0.04 0.04 0.04 -0.04 1.46 1.55 2dmeA14 LYS 106 HG3 0.04 0.08 0.08 -0.04 1.46 1.61 2dmeA14 LYS 106 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 2dmeA14 LYS 106 HD3 0.03 -0.03 -0.08 -0.04 1.68 1.55 2dmeA14 LYS 106 HE2 0.03 0.05 0.04 -0.04 2.99 3.07 2dmeA14 LYS 106 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2dmeA14 GLU 107 H -0.03 0.13 -0.08 -0.55 8.60 8.07 2dmeA14 GLU 107 HA -0.01 0.21 0.54 -0.75 4.29 4.29 2dmeA14 GLU 107 HB2 -0.11 -0.05 0.10 -0.04 2.09 1.99 2dmeA14 GLU 107 HB3 -0.07 -0.00 0.01 -0.04 1.99 1.88 2dmeA14 GLU 107 HG2 -0.06 0.02 0.01 -0.04 2.34 2.27 2dmeA14 GLU 107 HG3 -0.03 0.08 0.03 -0.04 2.34 2.38 2dmeA14 LEU 108 H 0.01 0.04 -0.13 -0.55 8.37 7.75 2dmeA14 LEU 108 HA 0.29 -0.02 0.26 -0.75 4.35 4.13 2dmeA14 LEU 108 HB2 0.08 0.18 -0.40 -0.04 1.64 1.46 2dmeA14 LEU 108 HB3 0.14 0.04 0.19 -0.04 1.64 1.97 2dmeA14 LEU 108 HG 0.27 -0.05 -0.01 -0.04 1.64 1.81 2dmeA14 LEU 108 HD13 0.12 0.04 -0.24 -0.04 0.93 0.80 2dmeA14 LEU 108 HD23 0.07 0.01 -0.02 -0.04 0.89 0.91 2dmeA14 ALA 109 H -0.11 -0.21 -0.54 -0.55 8.40 6.99 2dmeA14 ALA 109 HA 0.01 0.30 0.83 -0.75 4.34 4.73 2dmeA14 ALA 109 HB3 -0.03 0.05 -0.06 -0.04 1.41 1.32 2dmeA14 ALA 110 H -0.32 -0.21 0.00 -0.55 8.40 7.33 2dmeA14 ALA 110 HA -0.16 0.17 0.52 -0.75 4.34 4.12 2dmeA14 ALA 110 HB3 -0.48 -0.01 0.03 -0.04 1.41 0.90 2dmeA14 TRP 111 H -0.61 -0.12 -0.13 -0.55 7.97 6.56 2dmeA14 TRP 111 HA -0.02 -0.04 0.33 -0.75 4.62 4.13 2dmeA14 TRP 111 HB2 -0.02 0.06 -0.04 -0.04 3.23 3.19 2dmeA14 TRP 111 HB3 -0.02 0.11 0.01 -0.04 3.23 3.28 2dmeA14 TRP 111 HD1 -0.01 0.07 -0.05 -0.04 7.22 7.18 2dmeA14 TRP 111 HE1 -0.01 -0.01 -0.02 -0.04 10.20 10.12 2dmeA14 TRP 111 HE3 -0.04 0.03 0.02 -0.04 7.59 7.56 2dmeA14 TRP 111 HZ2 0.01 0.03 -0.08 -0.04 7.44 7.36 2dmeA14 TRP 111 HZ3 -0.03 -0.03 -0.02 -0.04 7.13 7.01 2dmeA14 TRP 111 HH2 0.04 -0.03 -0.09 -0.04 7.19 7.06 2dmeA14 ARG 112 H 0.19 -0.01 0.16 -0.55 8.46 8.25 2dmeA14 ARG 112 HA 0.06 0.07 0.33 -0.75 4.34 4.05 2dmeA14 ARG 112 HB2 0.07 -0.03 0.04 -0.04 1.90 1.94 2dmeA14 ARG 112 HB3 0.04 0.04 0.07 -0.04 1.80 1.91 2dmeA14 ARG 112 HG2 0.03 0.02 0.09 -0.04 1.67 1.76 2dmeA14 ARG 112 HG3 0.05 -0.02 0.11 -0.04 1.67 1.77 2dmeA14 ARG 112 HD2 0.02 0.02 0.02 -0.04 3.22 3.25 2dmeA14 ARG 112 HD3 0.01 -0.02 0.03 -0.04 3.22 3.21 2dmeA14 ARG 113 H 0.04 0.07 0.14 -0.55 8.46 8.15 2dmeA14 ARG 113 HA 0.04 0.19 0.73 -0.75 4.34 4.54 2dmeA14 ARG 113 HB2 0.02 0.01 -0.05 -0.04 1.90 1.84 2dmeA14 ARG 113 HB3 0.03 0.07 0.04 -0.04 1.80 1.89 2dmeA14 ARG 113 HG2 0.02 -0.00 0.10 -0.04 1.67 1.75 2dmeA14 ARG 113 HG3 0.02 -0.03 0.09 -0.04 1.67 1.70 2dmeA14 ARG 113 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 2dmeA14 ARG 113 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 2dmeA14 ARG 114 H 0.02 0.23 0.13 -0.55 8.46 8.28 2dmeA14 ARG 114 HA 0.01 0.14 0.91 -0.75 4.34 4.64 2dmeA14 ARG 114 HB2 -0.00 0.02 0.01 -0.04 1.90 1.89 2dmeA14 ARG 114 HB3 -0.01 0.04 -0.13 -0.04 1.80 1.67 2dmeA14 ARG 114 HG2 0.01 0.00 -0.46 -0.04 1.67 1.18 2dmeA14 ARG 114 HG3 -0.01 0.04 -0.14 -0.04 1.67 1.52 2dmeA14 ARG 114 HD2 -0.01 0.00 -0.08 -0.04 3.22 3.10 2dmeA14 ARG 114 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 2dmeA14 SER 115 H 0.00 0.15 0.07 -0.55 8.46 8.13 2dmeA14 SER 115 HA 0.00 0.01 0.31 -0.75 4.49 4.06 2dmeA14 SER 115 HB2 -0.00 0.02 0.08 -0.04 3.95 4.00 2dmeA14 SER 115 HB3 0.00 -0.00 0.12 -0.04 3.93 4.01 2dmeA14 GLY 116 H 0.00 0.20 0.33 -0.55 8.43 8.41 2dmeA14 GLY 116 HA2 -0.01 0.19 0.86 -0.51 4.01 4.54 2dmeA14 GLY 116 HA3 -0.00 0.00 0.37 -0.51 4.01 3.87 2dmeA14 PRO 117 HA -0.00 0.01 0.43 -0.51 4.44 4.37 2dmeA14 PRO 117 HB2 -0.00 0.03 -0.10 -0.04 2.28 2.17 2dmeA14 PRO 117 HB3 -0.00 -0.01 0.03 -0.04 2.02 2.00 2dmeA14 PRO 117 HG2 -0.00 0.01 0.06 -0.04 2.03 2.05 2dmeA14 PRO 117 HG3 -0.00 0.01 0.02 -0.04 2.03 2.02 2dmeA14 PRO 117 HD2 -0.00 0.14 0.27 -0.04 3.68 4.04 2dmeA14 PRO 117 HD3 -0.00 0.13 -0.30 -0.04 3.65 3.45 2dmeA14 SER 118 H -0.00 0.11 0.19 -0.55 8.46 8.22 2dmeA14 SER 118 HA -0.00 0.18 0.89 -0.75 4.49 4.81 2dmeA14 SER 118 HB2 -0.00 0.06 0.07 -0.04 3.95 4.03 2dmeA14 SER 118 HB3 -0.00 -0.04 0.10 -0.04 3.93 3.95 2dmeA14 SER 119 H -0.00 0.30 0.21 -0.55 8.46 8.42 2dmeA14 SER 119 HA -0.00 0.13 0.59 -0.75 4.49 4.45 2dmeA14 SER 119 HB2 -0.00 0.09 -0.31 -0.04 3.95 3.69 2dmeA14 SER 119 HB3 -0.00 0.02 -0.10 -0.04 3.93 3.81 2dmeA14 GLY 120 H -0.00 0.15 0.05 -0.55 8.43 8.09 2dmeA14 GLY 120 HA2 -0.00 0.22 0.53 -0.51 4.01 4.25 2dmeA14 GLY 120 HA3 -0.00 0.07 0.15 -0.51 4.01 3.72