============================================================================= 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 -11.894 1.032 5.261 -99.200 -91.000 PHE 52 1.000 -0.220 13.106 1.300 -99.200 -91.000 PHE 54 1.000 7.814 8.397 -5.953 -99.200 -91.000 PHE 55 1.000 2.738 9.993 -7.517 -99.200 -91.000 TYR 62 0.840 -2.640 9.474 -3.773 -99.200 -91.000 TYR 66 0.840 -6.750 3.684 -5.256 -99.200 -91.000 PHE 71 1.000 -5.790 -2.591 -14.986 -99.200 -91.000 PHE 82 1.000 -3.229 -13.267 -5.244 -99.200 -91.000 HIS 94 0.900 11.332 -1.555 -5.611 -99.200 -91.000 TRP 111 1.040 9.305 -12.755 -7.448 -99.200 -91.000 TRP6 111 1.020 9.534 -10.416 -7.643 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmeA8 GLY 1 HA2 -0.00 -0.01 0.13 -0.51 4.01 3.62 2dmeA8 GLY 1 HA3 -0.00 -0.12 0.22 -0.51 4.01 3.60 2dmeA8 SER 2 H -0.00 0.08 0.07 -0.55 8.46 8.06 2dmeA8 SER 2 HA -0.00 0.00 0.27 -0.75 4.49 4.00 2dmeA8 SER 2 HB2 -0.00 -0.03 -0.30 -0.04 3.95 3.58 2dmeA8 SER 2 HB3 0.00 0.14 0.31 -0.04 3.93 4.34 2dmeA8 SER 3 H -0.00 0.03 -0.11 -0.55 8.46 7.83 2dmeA8 SER 3 HA -0.00 0.20 0.88 -0.75 4.49 4.82 2dmeA8 SER 3 HB2 -0.00 -0.00 -0.03 -0.04 3.95 3.88 2dmeA8 SER 3 HB3 -0.00 0.08 -0.14 -0.04 3.93 3.84 2dmeA8 GLY 4 H -0.00 0.27 0.07 -0.55 8.43 8.22 2dmeA8 GLY 4 HA2 -0.00 -0.00 0.25 -0.51 4.01 3.75 2dmeA8 GLY 4 HA3 -0.00 0.14 0.94 -0.51 4.01 4.58 2dmeA8 SER 5 H -0.00 0.11 0.07 -0.55 8.46 8.10 2dmeA8 SER 5 HA -0.00 -0.05 0.35 -0.75 4.49 4.03 2dmeA8 SER 5 HB2 -0.01 -0.01 -0.04 -0.04 3.95 3.86 2dmeA8 SER 5 HB3 -0.00 0.01 0.11 -0.04 3.93 4.00 2dmeA8 SER 6 H -0.00 0.03 0.19 -0.55 8.46 8.13 2dmeA8 SER 6 HA -0.00 0.19 0.50 -0.75 4.49 4.43 2dmeA8 SER 6 HB2 -0.00 0.03 0.15 -0.04 3.95 4.10 2dmeA8 SER 6 HB3 -0.00 -0.11 0.16 -0.04 3.93 3.94 2dmeA8 GLY 7 H -0.01 0.13 0.08 -0.55 8.43 8.10 2dmeA8 GLY 7 HA2 -0.01 0.11 0.22 -0.51 4.01 3.82 2dmeA8 GLY 7 HA3 -0.01 0.08 0.40 -0.51 4.01 3.97 2dmeA8 SER 8 H -0.02 0.24 0.13 -0.55 8.46 8.26 2dmeA8 SER 8 HA -0.02 0.20 0.77 -0.75 4.49 4.67 2dmeA8 SER 8 HB2 -0.03 -0.03 0.01 -0.04 3.95 3.86 2dmeA8 SER 8 HB3 -0.03 -0.06 0.03 -0.04 3.93 3.83 2dmeA8 ALA 9 H -0.04 0.23 0.13 -0.55 8.40 8.18 2dmeA8 ALA 9 HA -0.09 0.10 0.36 -0.75 4.34 3.95 2dmeA8 ALA 9 HB3 -0.07 0.02 0.12 -0.04 1.41 1.44 2dmeA8 ASP 10 H -0.08 0.12 -0.10 -0.55 8.40 7.78 2dmeA8 ASP 10 HA -0.15 0.08 0.35 -0.75 4.63 4.15 2dmeA8 ASP 10 HB2 -0.06 0.08 -0.04 -0.04 2.71 2.66 2dmeA8 ASP 10 HB3 -0.08 0.08 0.08 -0.04 2.70 2.74 2dmeA8 GLN 11 H -0.05 0.05 -0.18 -0.55 8.47 7.74 2dmeA8 GLN 11 HA -0.03 0.03 0.34 -0.75 4.36 3.95 2dmeA8 GLN 11 HB2 -0.03 -0.04 0.18 -0.04 2.15 2.22 2dmeA8 GLN 11 HB3 -0.03 0.07 -0.00 -0.04 2.02 2.02 2dmeA8 GLN 11 HG2 -0.02 0.05 0.02 -0.04 2.40 2.41 2dmeA8 GLN 11 HG3 -0.02 0.04 0.05 -0.04 2.39 2.42 2dmeA8 GLN 11 HE21 -0.03 0.03 -0.05 -0.04 6.97 6.88 2dmeA8 GLN 11 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.61 2dmeA8 ILE 12 H -0.06 0.55 -0.21 -0.55 8.25 7.98 2dmeA8 ILE 12 HA -0.04 0.01 0.39 -0.75 4.18 3.79 2dmeA8 ILE 12 HB -0.11 0.15 0.20 -0.04 1.89 2.09 2dmeA8 ILE 12 HG12 -0.02 0.01 -0.02 -0.04 1.49 1.42 2dmeA8 ILE 12 HG13 -0.04 0.11 -0.04 -0.04 1.21 1.20 2dmeA8 ILE 12 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.76 2dmeA8 ILE 12 HD13 -0.04 -0.03 -0.13 -0.04 0.88 0.64 2dmeA8 ARG 13 H -0.13 0.59 0.05 -0.55 8.46 8.42 2dmeA8 ARG 13 HA -0.05 -0.01 0.41 -0.75 4.34 3.94 2dmeA8 ARG 13 HB2 -0.17 0.07 0.16 -0.04 1.90 1.92 2dmeA8 ARG 13 HB3 -0.14 -0.04 0.02 -0.04 1.80 1.60 2dmeA8 ARG 13 HG2 -0.32 -0.04 0.00 -0.04 1.67 1.26 2dmeA8 ARG 13 HG3 -0.31 0.18 -0.01 -0.04 1.67 1.49 2dmeA8 ARG 13 HD2 -0.59 0.01 -0.06 -0.04 3.22 2.54 2dmeA8 ARG 13 HD3 -1.45 -0.02 -0.09 -0.04 3.22 1.62 2dmeA8 GLN 14 H -0.06 0.73 -0.03 -0.55 8.47 8.56 2dmeA8 GLN 14 HA -0.01 -0.01 0.38 -0.75 4.36 3.97 2dmeA8 GLN 14 HB2 -0.02 -0.05 0.04 -0.04 2.15 2.08 2dmeA8 GLN 14 HB3 -0.01 0.09 0.11 -0.04 2.02 2.16 2dmeA8 GLN 14 HG2 0.06 0.03 -0.18 -0.04 2.40 2.26 2dmeA8 GLN 14 HG3 0.08 -0.04 0.01 -0.04 2.39 2.39 2dmeA8 GLN 14 HE21 0.01 0.02 -0.05 -0.04 6.97 6.92 2dmeA8 GLN 14 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 2dmeA8 SER 15 H -0.02 0.73 -0.12 -0.55 8.46 8.51 2dmeA8 SER 15 HA 0.04 -0.03 0.38 -0.75 4.49 4.13 2dmeA8 SER 15 HB2 -0.03 0.18 0.22 -0.04 3.95 4.29 2dmeA8 SER 15 HB3 -0.00 -0.05 -0.01 -0.04 3.93 3.82 2dmeA8 VAL 16 H -0.08 0.51 -0.22 -0.55 8.24 7.90 2dmeA8 VAL 16 HA -0.29 -0.03 0.36 -0.75 4.13 3.42 2dmeA8 VAL 16 HB -0.10 0.22 0.22 -0.04 2.12 2.42 2dmeA8 VAL 16 HG13 -0.29 -0.02 -0.10 -0.04 0.97 0.51 2dmeA8 VAL 16 HG23 -0.35 -0.03 0.04 -0.04 0.95 0.56 2dmeA8 ARG 17 H -0.02 0.41 -0.13 -0.55 8.46 8.17 2dmeA8 ARG 17 HA -0.01 0.01 0.28 -0.75 4.34 3.88 2dmeA8 ARG 17 HB2 -0.02 0.17 0.17 -0.04 1.90 2.17 2dmeA8 ARG 17 HB3 -0.08 -0.06 -0.04 -0.04 1.80 1.58 2dmeA8 ARG 17 HG2 -0.01 0.02 -0.02 -0.04 1.67 1.63 2dmeA8 ARG 17 HG3 -0.02 0.12 0.09 -0.04 1.67 1.82 2dmeA8 ARG 17 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.08 2dmeA8 ARG 17 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 2dmeA8 HIS 18 H 0.10 0.35 -0.14 -0.55 8.41 8.18 2dmeA8 HIS 18 HA 0.01 -0.03 0.36 -0.75 4.63 4.22 2dmeA8 HIS 18 HB2 0.00 0.14 0.19 -0.04 3.26 3.55 2dmeA8 HIS 18 HB3 0.01 -0.00 -0.01 -0.04 3.20 3.16 2dmeA8 HIS 18 HD2 0.01 -0.00 -0.00 -0.04 6.97 6.93 2dmeA8 HIS 18 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.65 2dmeA8 SER 19 H 0.14 0.54 -0.00 -0.55 8.46 8.59 2dmeA8 SER 19 HA 0.11 -0.03 0.35 -0.75 4.49 4.16 2dmeA8 SER 19 HB2 0.14 0.06 0.12 -0.04 3.95 4.22 2dmeA8 SER 19 HB3 0.25 -0.00 0.15 -0.04 3.93 4.28 2dmeA8 LEU 20 H 0.14 0.69 -0.01 -0.55 8.37 8.64 2dmeA8 LEU 20 HA 0.13 -0.03 0.39 -0.75 4.35 4.08 2dmeA8 LEU 20 HB2 0.07 0.11 0.21 -0.04 1.64 2.00 2dmeA8 LEU 20 HB3 0.09 -0.05 0.04 -0.04 1.64 1.67 2dmeA8 LEU 20 HG 0.30 0.03 0.07 -0.04 1.64 2.00 2dmeA8 LEU 20 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.97 2dmeA8 LEU 20 HD23 0.21 -0.01 0.01 -0.04 0.89 1.07 2dmeA8 LYS 21 H 0.04 0.66 0.08 -0.55 8.42 8.65 2dmeA8 LYS 21 HA 0.02 0.01 0.38 -0.75 4.32 3.98 2dmeA8 LYS 21 HB2 -0.03 0.00 0.12 -0.04 1.87 1.92 2dmeA8 LYS 21 HB3 -0.02 0.08 0.18 -0.04 1.79 1.99 2dmeA8 LYS 21 HG2 -0.01 -0.00 -0.24 -0.04 1.46 1.16 2dmeA8 LYS 21 HG3 -0.01 -0.07 -0.29 -0.04 1.46 1.04 2dmeA8 LYS 21 HD2 -0.04 -0.06 -0.13 -0.04 1.69 1.42 2dmeA8 LYS 21 HD3 -0.08 -0.01 -0.06 -0.04 1.68 1.50 2dmeA8 LYS 21 HE2 -0.10 0.06 -0.04 -0.04 2.99 2.86 2dmeA8 LYS 21 HE3 -0.04 -0.01 -0.07 -0.04 2.99 2.83 2dmeA8 ASP 22 H 0.05 0.79 -0.06 -0.55 8.40 8.63 2dmeA8 ASP 22 HA 0.03 -0.07 0.34 -0.75 4.63 4.17 2dmeA8 ASP 22 HB2 0.07 0.10 0.11 -0.04 2.71 2.95 2dmeA8 ASP 22 HB3 0.04 0.07 0.14 -0.04 2.70 2.92 2dmeA8 ILE 23 H 0.04 0.52 -0.09 -0.55 8.25 8.17 2dmeA8 ILE 23 HA -0.01 -0.02 0.42 -0.75 4.18 3.81 2dmeA8 ILE 23 HB 0.03 0.24 0.26 -0.04 1.89 2.38 2dmeA8 ILE 23 HG12 -0.00 -0.04 0.07 -0.04 1.49 1.47 2dmeA8 ILE 23 HG13 0.03 0.09 0.11 -0.04 1.21 1.40 2dmeA8 ILE 23 HG23 -0.00 -0.03 -0.17 -0.04 0.93 0.70 2dmeA8 ILE 23 HD13 0.02 -0.03 0.06 -0.04 0.88 0.89 2dmeA8 LEU 24 H 0.03 0.47 0.04 -0.55 8.37 8.36 2dmeA8 LEU 24 HA 0.04 0.00 0.46 -0.75 4.35 4.10 2dmeA8 LEU 24 HB2 0.03 0.11 0.19 -0.04 1.64 1.93 2dmeA8 LEU 24 HB3 0.05 -0.05 0.11 -0.04 1.64 1.71 2dmeA8 LEU 24 HG 0.05 0.08 0.07 -0.04 1.64 1.79 2dmeA8 LEU 24 HD13 0.03 -0.03 0.01 -0.04 0.93 0.91 2dmeA8 LEU 24 HD23 0.09 -0.01 0.05 -0.04 0.89 0.98 2dmeA8 MET 25 H 0.01 0.75 -0.23 -0.55 8.47 8.45 2dmeA8 MET 25 HA 0.00 0.01 0.53 -0.75 4.52 4.31 2dmeA8 MET 25 HB2 0.00 0.16 0.10 -0.04 2.15 2.37 2dmeA8 MET 25 HB3 0.00 -0.07 0.06 -0.04 2.03 1.98 2dmeA8 MET 25 HG2 0.00 -0.07 -0.07 -0.04 2.63 2.45 2dmeA8 MET 25 HG3 0.01 0.10 -0.45 -0.04 2.56 2.18 2dmeA8 MET 25 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.06 2dmeA8 LYS 26 H -0.03 0.57 -0.09 -0.55 8.42 8.31 2dmeA8 LYS 26 HA -0.04 0.07 0.70 -0.75 4.32 4.30 2dmeA8 LYS 26 HB2 -0.03 -0.06 0.06 -0.04 1.87 1.80 2dmeA8 LYS 26 HB3 -0.05 0.12 0.20 -0.04 1.79 2.03 2dmeA8 LYS 26 HG2 -0.07 -0.05 0.00 -0.04 1.46 1.31 2dmeA8 LYS 26 HG3 -0.05 -0.05 -0.01 -0.04 1.46 1.31 2dmeA8 LYS 26 HD2 -0.13 0.15 -0.35 -0.04 1.69 1.32 2dmeA8 LYS 26 HD3 -0.11 -0.04 -0.17 -0.04 1.68 1.31 2dmeA8 LYS 26 HE2 -0.05 -0.02 0.03 -0.04 2.99 2.90 2dmeA8 LYS 26 HE3 -0.09 0.04 -0.01 -0.04 2.99 2.89 2dmeA8 ARG 27 H -0.11 0.63 0.09 -0.55 8.46 8.51 2dmeA8 ARG 27 HA -0.34 0.09 0.56 -0.75 4.34 3.90 2dmeA8 ARG 27 HB2 -0.28 0.03 0.09 -0.04 1.90 1.70 2dmeA8 ARG 27 HB3 -1.47 -0.07 0.04 -0.04 1.80 0.26 2dmeA8 ARG 27 HG2 -0.19 0.16 0.06 -0.04 1.67 1.65 2dmeA8 ARG 27 HG3 -0.25 -0.03 -0.05 -0.04 1.67 1.30 2dmeA8 ARG 27 HD2 -0.32 -0.04 -0.03 -0.04 3.22 2.78 2dmeA8 ARG 27 HD3 -0.21 0.05 -0.01 -0.04 3.22 3.01 2dmeA8 LEU 28 H -0.06 0.28 -0.31 -0.55 8.37 7.73 2dmeA8 LEU 28 HA 0.06 0.04 0.63 -0.75 4.35 4.32 2dmeA8 LEU 28 HB2 0.05 -0.09 0.03 -0.04 1.64 1.59 2dmeA8 LEU 28 HB3 0.05 0.20 0.16 -0.04 1.64 2.01 2dmeA8 LEU 28 HG -0.00 0.01 0.11 -0.04 1.64 1.72 2dmeA8 LEU 28 HD13 0.01 -0.00 -0.28 -0.04 0.93 0.61 2dmeA8 LEU 28 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 2dmeA8 THR 29 H -0.03 0.25 -0.21 -0.55 8.28 7.74 2dmeA8 THR 29 HA -0.01 0.07 0.38 -0.75 4.39 4.08 2dmeA8 THR 29 HB -0.01 0.19 0.23 -0.04 4.32 4.68 2dmeA8 THR 29 HG23 -0.03 -0.00 -0.00 -0.04 1.22 1.14 2dmeA8 ASP 30 H -0.06 0.00 -0.79 -0.55 8.40 7.01 2dmeA8 ASP 30 HA -0.03 0.08 0.68 -0.75 4.63 4.60 2dmeA8 ASP 30 HB2 -0.07 0.06 0.07 -0.04 2.71 2.73 2dmeA8 ASP 30 HB3 -0.10 0.01 0.10 -0.04 2.70 2.66 2dmeA8 SER 31 H -0.04 0.22 -0.06 -0.55 8.46 8.04 2dmeA8 SER 31 HA 0.03 0.03 0.40 -0.75 4.49 4.20 2dmeA8 SER 31 HB2 0.12 0.06 0.14 -0.04 3.95 4.24 2dmeA8 SER 31 HB3 0.12 -0.17 0.15 -0.04 3.93 3.99 2dmeA8 ASN 32 H 0.05 0.08 0.08 -0.55 8.53 8.19 2dmeA8 ASN 32 HA 0.02 0.26 0.62 -0.75 4.76 4.90 2dmeA8 ASN 32 HB2 0.02 -0.04 0.16 -0.04 2.88 2.99 2dmeA8 ASN 32 HB3 0.02 -0.01 0.15 -0.04 2.79 2.91 2dmeA8 ASN 32 HD21 0.03 -0.03 0.06 -0.04 7.03 7.05 2dmeA8 ASN 32 HD22 0.02 0.01 0.02 -0.04 7.74 7.74 2dmeA8 LEU 33 H 0.04 0.50 -0.66 -0.55 8.37 7.70 2dmeA8 LEU 33 HA 0.03 0.05 0.75 -0.75 4.35 4.43 2dmeA8 LEU 33 HB2 0.06 0.21 0.11 -0.04 1.64 1.98 2dmeA8 LEU 33 HB3 0.04 -0.11 -0.02 -0.04 1.64 1.51 2dmeA8 LEU 33 HG 0.09 -0.05 -0.12 -0.04 1.64 1.52 2dmeA8 LEU 33 HD13 0.18 0.01 -0.02 -0.04 0.93 1.07 2dmeA8 LEU 33 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 2dmeA8 LYS 34 H 0.01 0.15 0.14 -0.55 8.42 8.17 2dmeA8 LYS 34 HA 0.01 0.24 0.71 -0.75 4.32 4.53 2dmeA8 LYS 34 HB2 0.01 0.03 0.02 -0.04 1.87 1.88 2dmeA8 LYS 34 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 2dmeA8 LYS 34 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 2dmeA8 LYS 34 HG3 0.00 -0.02 0.13 -0.04 1.46 1.53 2dmeA8 LYS 34 HD2 0.00 0.11 -0.04 -0.04 1.69 1.73 2dmeA8 LYS 34 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 2dmeA8 LYS 34 HE2 0.00 -0.02 0.02 -0.04 2.99 2.94 2dmeA8 LYS 34 HE3 0.00 0.03 -0.01 -0.04 2.99 2.98 2dmeA8 VAL 35 H 0.01 -0.03 -0.29 -0.55 8.24 7.38 2dmeA8 VAL 35 HA -0.00 0.04 0.37 -0.75 4.13 3.78 2dmeA8 VAL 35 HB 0.00 0.01 0.06 -0.04 2.12 2.15 2dmeA8 VAL 35 HG13 0.00 0.00 -0.02 -0.04 0.97 0.91 2dmeA8 VAL 35 HG23 0.02 0.03 -0.15 -0.04 0.95 0.80 2dmeA8 PRO 36 HA -0.00 0.16 0.44 -0.51 4.44 4.54 2dmeA8 PRO 36 HB2 -0.00 -0.18 0.06 -0.04 2.28 2.12 2dmeA8 PRO 36 HB3 -0.00 0.12 0.15 -0.04 2.02 2.24 2dmeA8 PRO 36 HG2 -0.00 -0.15 0.06 -0.04 2.03 1.89 2dmeA8 PRO 36 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 2dmeA8 PRO 36 HD2 -0.00 0.11 0.21 -0.04 3.68 3.96 2dmeA8 PRO 36 HD3 -0.00 0.20 0.20 -0.04 3.65 4.01 2dmeA8 GLU 37 H -0.00 0.17 0.17 -0.55 8.60 8.39 2dmeA8 GLU 37 HA -0.00 0.19 0.40 -0.75 4.29 4.13 2dmeA8 GLU 37 HB2 -0.00 0.11 0.12 -0.04 2.09 2.28 2dmeA8 GLU 37 HB3 -0.00 -0.07 0.16 -0.04 1.99 2.04 2dmeA8 GLU 37 HG2 -0.01 -0.05 -0.37 -0.04 2.34 1.87 2dmeA8 GLU 37 HG3 -0.00 0.06 -0.00 -0.04 2.34 2.35 2dmeA8 GLU 38 H -0.01 0.11 -0.05 -0.55 8.60 8.11 2dmeA8 GLU 38 HA -0.01 0.05 0.35 -0.75 4.29 3.93 2dmeA8 GLU 38 HB2 -0.01 0.02 -0.01 -0.04 2.09 2.05 2dmeA8 GLU 38 HB3 -0.01 0.05 0.09 -0.04 1.99 2.08 2dmeA8 GLU 38 HG2 -0.01 -0.11 -0.04 -0.04 2.34 2.14 2dmeA8 GLU 38 HG3 -0.01 0.09 -0.02 -0.04 2.34 2.36 2dmeA8 LYS 39 H -0.00 0.09 -0.59 -0.55 8.42 7.37 2dmeA8 LYS 39 HA -0.01 0.01 0.29 -0.75 4.32 3.86 2dmeA8 LYS 39 HB2 -0.00 -0.06 0.07 -0.04 1.87 1.83 2dmeA8 LYS 39 HB3 0.00 0.27 0.02 -0.04 1.79 2.04 2dmeA8 LYS 39 HG2 -0.00 0.00 -0.04 -0.04 1.46 1.38 2dmeA8 LYS 39 HG3 0.00 -0.01 -0.27 -0.04 1.46 1.14 2dmeA8 LYS 39 HD2 -0.01 -0.09 0.05 -0.04 1.69 1.59 2dmeA8 LYS 39 HD3 -0.02 0.35 0.07 -0.04 1.68 2.03 2dmeA8 LYS 39 HE2 -0.01 -0.04 -0.12 -0.04 2.99 2.78 2dmeA8 LYS 39 HE3 -0.01 -0.15 0.13 -0.04 2.99 2.92 2dmeA8 ALA 40 H 0.00 0.36 -0.23 -0.55 8.40 7.99 2dmeA8 ALA 40 HA 0.01 0.04 0.38 -0.75 4.34 4.02 2dmeA8 ALA 40 HB3 0.01 0.05 -0.01 -0.04 1.41 1.42 2dmeA8 ALA 41 H -0.01 0.28 -0.35 -0.55 8.40 7.77 2dmeA8 ALA 41 HA -0.03 0.02 0.46 -0.75 4.34 4.04 2dmeA8 ALA 41 HB3 -0.03 -0.00 0.11 -0.04 1.41 1.44 2dmeA8 LYS 42 H -0.01 0.64 0.10 -0.55 8.42 8.59 2dmeA8 LYS 42 HA -0.01 -0.03 0.31 -0.75 4.32 3.84 2dmeA8 LYS 42 HB2 -0.01 0.14 0.06 -0.04 1.87 2.02 2dmeA8 LYS 42 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.71 2dmeA8 LYS 42 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 2dmeA8 LYS 42 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.42 2dmeA8 LYS 42 HD2 -0.01 -0.02 -0.18 -0.04 1.69 1.44 2dmeA8 LYS 42 HD3 -0.01 0.04 -0.04 -0.04 1.68 1.63 2dmeA8 LYS 42 HE2 -0.01 -0.06 -0.05 -0.04 2.99 2.83 2dmeA8 LYS 42 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 2dmeA8 VAL 43 H -0.00 0.49 -0.39 -0.55 8.24 7.79 2dmeA8 VAL 43 HA 0.00 -0.02 0.37 -0.75 4.13 3.73 2dmeA8 VAL 43 HB 0.01 0.12 0.11 -0.04 2.12 2.32 2dmeA8 VAL 43 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 2dmeA8 VAL 43 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.91 2dmeA8 ALA 44 H 0.01 0.54 0.00 -0.55 8.40 8.40 2dmeA8 ALA 44 HA 0.03 -0.03 0.42 -0.75 4.34 4.01 2dmeA8 ALA 44 HB3 0.00 0.04 0.23 -0.04 1.41 1.64 2dmeA8 THR 45 H -0.00 0.69 -0.29 -0.55 8.28 8.14 2dmeA8 THR 45 HA 0.00 -0.03 0.46 -0.75 4.39 4.07 2dmeA8 THR 45 HB -0.00 0.16 0.05 -0.04 4.32 4.49 2dmeA8 THR 45 HG23 0.00 -0.03 -0.00 -0.04 1.22 1.15 2dmeA8 LYS 46 H 0.02 0.53 -0.26 -0.55 8.42 8.15 2dmeA8 LYS 46 HA 0.03 0.01 0.55 -0.75 4.32 4.16 2dmeA8 LYS 46 HB2 0.02 0.18 0.22 -0.04 1.87 2.24 2dmeA8 LYS 46 HB3 0.02 -0.15 -0.04 -0.04 1.79 1.58 2dmeA8 LYS 46 HG2 0.01 0.13 0.00 -0.04 1.46 1.56 2dmeA8 LYS 46 HG3 0.00 -0.04 -0.07 -0.04 1.46 1.31 2dmeA8 LYS 46 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 2dmeA8 LYS 46 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.62 2dmeA8 LYS 46 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 2dmeA8 LYS 46 HE3 0.00 0.01 -0.05 -0.04 2.99 2.92 2dmeA8 ILE 47 H 0.03 0.59 -0.01 -0.55 8.25 8.32 2dmeA8 ILE 47 HA 0.05 0.20 0.37 -0.75 4.18 4.04 2dmeA8 ILE 47 HB 0.06 0.06 0.16 -0.04 1.89 2.13 2dmeA8 ILE 47 HG12 0.04 0.12 0.01 -0.04 1.49 1.61 2dmeA8 ILE 47 HG13 0.06 -0.03 -0.02 -0.04 1.21 1.18 2dmeA8 ILE 47 HG23 0.08 -0.01 -0.05 -0.04 0.93 0.90 2dmeA8 ILE 47 HD13 0.03 0.01 0.03 -0.04 0.88 0.92 2dmeA8 GLU 48 H 0.06 0.37 -0.20 -0.55 8.60 8.29 2dmeA8 GLU 48 HA 0.19 -0.01 0.48 -0.75 4.29 4.19 2dmeA8 GLU 48 HB2 0.06 0.12 0.13 -0.04 2.09 2.36 2dmeA8 GLU 48 HB3 0.11 -0.05 -0.02 -0.04 1.99 1.99 2dmeA8 GLU 48 HG2 0.05 0.05 0.09 -0.04 2.34 2.48 2dmeA8 GLU 48 HG3 0.14 -0.05 0.05 -0.04 2.34 2.43 2dmeA8 LYS 49 H 0.08 0.39 -0.10 -0.55 8.42 8.23 2dmeA8 LYS 49 HA 0.12 -0.04 0.31 -0.75 4.32 3.96 2dmeA8 LYS 49 HB2 0.05 0.18 0.21 -0.04 1.87 2.28 2dmeA8 LYS 49 HB3 0.06 0.10 0.09 -0.04 1.79 2.00 2dmeA8 LYS 49 HG2 0.07 -0.00 -0.07 -0.04 1.46 1.41 2dmeA8 LYS 49 HG3 0.07 -0.06 0.07 -0.04 1.46 1.51 2dmeA8 LYS 49 HD2 0.03 0.03 0.00 -0.04 1.69 1.71 2dmeA8 LYS 49 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.65 2dmeA8 LYS 49 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 2dmeA8 LYS 49 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 2dmeA8 GLU 50 H 0.10 0.40 -0.77 -0.55 8.60 7.78 2dmeA8 GLU 50 HA 0.11 0.08 0.71 -0.75 4.29 4.44 2dmeA8 GLU 50 HB2 0.05 -0.04 0.01 -0.04 2.09 2.06 2dmeA8 GLU 50 HB3 0.05 0.18 0.12 -0.04 1.99 2.30 2dmeA8 GLU 50 HG2 -0.03 -0.11 0.04 -0.04 2.34 2.20 2dmeA8 GLU 50 HG3 -0.04 0.01 -0.10 -0.04 2.34 2.17 2dmeA8 LEU 51 H 0.16 0.67 0.26 -0.55 8.37 8.92 2dmeA8 LEU 51 HA 0.30 0.04 0.46 -0.75 4.35 4.40 2dmeA8 LEU 51 HB2 0.14 0.31 0.20 -0.04 1.64 2.24 2dmeA8 LEU 51 HB3 0.32 -0.15 0.21 -0.04 1.64 1.97 2dmeA8 LEU 51 HG 0.20 -0.06 -0.00 -0.04 1.64 1.74 2dmeA8 LEU 51 HD13 0.19 0.02 0.00 -0.04 0.93 1.10 2dmeA8 LEU 51 HD23 -0.60 -0.00 -0.02 -0.04 0.89 0.23 2dmeA8 PHE 52 H 0.47 0.58 0.07 -0.55 8.34 8.91 2dmeA8 PHE 52 HA 0.33 0.01 0.38 -0.75 4.62 4.58 2dmeA8 PHE 52 HB2 0.16 -0.04 0.02 -0.04 3.15 3.24 2dmeA8 PHE 52 HB3 0.12 0.11 -0.10 -0.04 3.06 3.15 2dmeA8 PHE 52 HD2 -0.08 0.05 -0.18 -0.04 7.28 7.03 2dmeA8 PHE 52 HE2 -0.06 -0.04 -0.13 -0.04 7.38 7.11 2dmeA8 PHE 52 HZ -0.03 0.00 -0.10 -0.04 7.32 7.15 2dmeA8 SER 53 H 0.25 0.28 -0.61 -0.55 8.46 7.84 2dmeA8 SER 53 HA -0.01 0.02 0.52 -0.75 4.49 4.26 2dmeA8 SER 53 HB2 0.13 0.04 0.17 -0.04 3.95 4.25 2dmeA8 SER 53 HB3 0.13 0.10 0.22 -0.04 3.93 4.34 2dmeA8 PHE 54 H 0.23 0.33 -0.34 -0.55 8.34 8.01 2dmeA8 PHE 54 HA -0.10 0.10 0.76 -0.75 4.62 4.62 2dmeA8 PHE 54 HB2 -0.06 0.03 0.07 -0.04 3.15 3.15 2dmeA8 PHE 54 HB3 -0.13 0.02 0.17 -0.04 3.06 3.08 2dmeA8 PHE 54 HD2 -0.49 0.00 -0.03 -0.04 7.28 6.72 2dmeA8 PHE 54 HE2 -0.25 -0.02 -0.02 -0.04 7.38 7.05 2dmeA8 PHE 54 HZ -0.15 -0.01 -0.01 -0.04 7.32 7.10 2dmeA8 PHE 55 H 0.22 0.53 0.11 -0.55 8.34 8.64 2dmeA8 PHE 55 HA -0.15 0.17 0.78 -0.75 4.62 4.67 2dmeA8 PHE 55 HB2 0.25 0.10 0.13 -0.04 3.15 3.59 2dmeA8 PHE 55 HB3 0.10 -0.10 0.08 -0.04 3.06 3.10 2dmeA8 PHE 55 HD2 0.12 0.00 0.01 -0.04 7.28 7.37 2dmeA8 PHE 55 HE2 0.09 -0.03 -0.03 -0.04 7.38 7.38 2dmeA8 PHE 55 HZ 0.13 0.02 -0.02 -0.04 7.32 7.41 2dmeA8 ARG 56 H -0.11 0.26 -0.19 -0.55 8.46 7.86 2dmeA8 ARG 56 HA -0.57 0.13 0.37 -0.75 4.34 3.52 2dmeA8 ARG 56 HB2 -0.13 0.08 -0.33 -0.04 1.90 1.48 2dmeA8 ARG 56 HB3 -0.17 -0.09 0.20 -0.04 1.80 1.70 2dmeA8 ARG 56 HG2 -0.16 -0.05 0.05 -0.04 1.67 1.47 2dmeA8 ARG 56 HG3 -0.14 0.14 -0.22 -0.04 1.67 1.41 2dmeA8 ARG 56 HD2 -0.08 -0.00 -0.01 -0.04 3.22 3.09 2dmeA8 ARG 56 HD3 -0.11 0.03 -0.09 -0.04 3.22 3.00 2dmeA8 ASP 57 H -0.14 0.13 -0.54 -0.55 8.40 7.30 2dmeA8 ASP 57 HA -0.05 0.02 0.41 -0.75 4.63 4.26 2dmeA8 ASP 57 HB2 0.02 0.25 -0.18 -0.04 2.71 2.77 2dmeA8 ASP 57 HB3 0.01 -0.24 0.00 -0.04 2.70 2.43 2dmeA8 THR 58 H 0.01 0.18 0.05 -0.55 8.28 7.97 2dmeA8 THR 58 HA -0.42 0.23 0.88 -0.75 4.39 4.32 2dmeA8 THR 58 HB -0.24 0.03 0.18 -0.04 4.32 4.25 2dmeA8 THR 58 HG23 -0.32 -0.00 -0.13 -0.04 1.22 0.73 2dmeA8 ASP 59 H 0.01 0.18 -0.36 -0.55 8.40 7.68 2dmeA8 ASP 59 HA 0.01 0.24 0.65 -0.75 4.63 4.78 2dmeA8 ASP 59 HB2 0.01 0.07 0.05 -0.04 2.71 2.80 2dmeA8 ASP 59 HB3 0.00 -0.06 0.04 -0.04 2.70 2.64 2dmeA8 ALA 60 H 0.01 0.22 0.15 -0.55 8.40 8.22 2dmeA8 ALA 60 HA 0.01 0.09 0.37 -0.75 4.34 4.05 2dmeA8 ALA 60 HB3 -0.00 0.05 0.10 -0.04 1.41 1.52 2dmeA8 LYS 61 H -0.04 0.07 -0.25 -0.55 8.42 7.65 2dmeA8 LYS 61 HA -0.09 0.09 0.31 -0.75 4.32 3.88 2dmeA8 LYS 61 HB2 -0.08 0.11 -0.01 -0.04 1.87 1.85 2dmeA8 LYS 61 HB3 0.01 0.02 0.06 -0.04 1.79 1.83 2dmeA8 LYS 61 HG2 -0.03 -0.21 -0.06 -0.04 1.46 1.12 2dmeA8 LYS 61 HG3 -0.23 0.08 -0.15 -0.04 1.46 1.11 2dmeA8 LYS 61 HD2 0.16 0.09 -0.02 -0.04 1.69 1.87 2dmeA8 LYS 61 HD3 0.27 0.08 -0.02 -0.04 1.68 1.96 2dmeA8 LYS 61 HE2 0.03 -0.12 0.00 -0.04 2.99 2.87 2dmeA8 LYS 61 HE3 0.06 0.07 -0.00 -0.04 2.99 3.08 2dmeA8 TYR 62 H -0.11 0.19 -0.53 -0.55 8.29 7.29 2dmeA8 TYR 62 HA -0.78 0.12 0.44 -0.75 4.56 3.58 2dmeA8 TYR 62 HB2 -0.16 0.13 0.14 -0.04 3.06 3.13 2dmeA8 TYR 62 HB3 -0.08 0.10 0.03 -0.04 2.98 2.99 2dmeA8 TYR 62 HD2 0.08 0.06 -0.11 -0.04 7.15 7.14 2dmeA8 TYR 62 HE2 0.11 -0.03 -0.14 -0.04 6.85 6.75 2dmeA8 LYS 63 H 0.15 0.39 -0.04 -0.55 8.42 8.37 2dmeA8 LYS 63 HA 0.18 0.01 0.39 -0.75 4.32 4.14 2dmeA8 LYS 63 HB2 0.08 0.04 0.11 -0.04 1.87 2.05 2dmeA8 LYS 63 HB3 0.12 0.01 -0.03 -0.04 1.79 1.85 2dmeA8 LYS 63 HG2 0.14 0.02 -0.02 -0.04 1.46 1.56 2dmeA8 LYS 63 HG3 0.27 -0.02 -0.00 -0.04 1.46 1.66 2dmeA8 LYS 63 HD2 0.27 -0.05 -0.11 -0.04 1.69 1.75 2dmeA8 LYS 63 HD3 0.10 -0.03 -0.20 -0.04 1.68 1.51 2dmeA8 LYS 63 HE2 0.08 -0.05 -0.04 -0.04 2.99 2.94 2dmeA8 LYS 63 HE3 0.04 0.26 -0.00 -0.04 2.99 3.25 2dmeA8 ASN 64 H -0.03 0.70 -0.11 -0.55 8.53 8.54 2dmeA8 ASN 64 HA -0.04 -0.01 0.30 -0.75 4.76 4.25 2dmeA8 ASN 64 HB2 -0.04 0.06 0.04 -0.04 2.88 2.91 2dmeA8 ASN 64 HB3 -0.05 0.10 -0.01 -0.04 2.79 2.78 2dmeA8 ASN 64 HD21 -0.00 0.05 -0.09 -0.04 7.03 6.94 2dmeA8 ASN 64 HD22 -0.02 -0.01 -0.03 -0.04 7.74 7.64 2dmeA8 LYS 65 H -0.13 0.33 -0.63 -0.55 8.42 7.44 2dmeA8 LYS 65 HA 0.01 0.08 0.60 -0.75 4.32 4.25 2dmeA8 LYS 65 HB2 0.08 0.05 0.13 -0.04 1.87 2.09 2dmeA8 LYS 65 HB3 -0.11 0.13 0.22 -0.04 1.79 1.99 2dmeA8 LYS 65 HG2 0.34 -0.00 0.01 -0.04 1.46 1.76 2dmeA8 LYS 65 HG3 0.08 -0.06 -0.20 -0.04 1.46 1.23 2dmeA8 LYS 65 HD2 0.08 0.08 0.04 -0.04 1.69 1.85 2dmeA8 LYS 65 HD3 0.07 -0.09 0.12 -0.04 1.68 1.73 2dmeA8 LYS 65 HE2 0.11 0.02 0.02 -0.04 2.99 3.10 2dmeA8 LYS 65 HE3 0.21 -0.04 0.02 -0.04 2.99 3.14 2dmeA8 TYR 66 H -0.08 0.54 0.14 -0.55 8.29 8.34 2dmeA8 TYR 66 HA -0.09 0.03 0.40 -0.75 4.56 4.15 2dmeA8 TYR 66 HB2 -0.25 -0.03 0.09 -0.04 3.06 2.83 2dmeA8 TYR 66 HB3 -0.16 0.03 0.22 -0.04 2.98 3.03 2dmeA8 TYR 66 HD2 0.00 -0.02 0.01 -0.04 7.15 7.10 2dmeA8 TYR 66 HE2 0.04 0.00 -0.04 -0.04 6.85 6.81 2dmeA8 ARG 67 H -0.15 0.75 -0.07 -0.55 8.46 8.43 2dmeA8 ARG 67 HA -0.60 0.02 0.38 -0.75 4.34 3.39 2dmeA8 ARG 67 HB2 -0.16 -0.02 -0.00 -0.04 1.90 1.68 2dmeA8 ARG 67 HB3 -0.19 -0.04 0.03 -0.04 1.80 1.56 2dmeA8 ARG 67 HG2 -0.08 -0.10 -0.10 -0.04 1.67 1.34 2dmeA8 ARG 67 HG3 -0.10 0.12 -0.02 -0.04 1.67 1.62 2dmeA8 ARG 67 HD2 -0.13 0.02 -0.02 -0.04 3.22 3.05 2dmeA8 ARG 67 HD3 -0.14 0.04 -0.55 -0.04 3.22 2.53 2dmeA8 SER 68 H -0.08 0.29 -0.46 -0.55 8.46 7.65 2dmeA8 SER 68 HA 0.02 0.01 0.48 -0.75 4.49 4.24 2dmeA8 SER 68 HB2 -0.04 0.19 0.23 -0.04 3.95 4.29 2dmeA8 SER 68 HB3 0.01 0.11 0.21 -0.04 3.93 4.22 2dmeA8 LEU 69 H -0.01 0.69 -0.07 -0.55 8.37 8.43 2dmeA8 LEU 69 HA 0.05 0.08 0.46 -0.75 4.35 4.18 2dmeA8 LEU 69 HB2 0.05 0.07 0.18 -0.04 1.64 1.90 2dmeA8 LEU 69 HB3 0.05 -0.06 -0.01 -0.04 1.64 1.58 2dmeA8 LEU 69 HG 0.04 0.19 -0.03 -0.04 1.64 1.81 2dmeA8 LEU 69 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.78 2dmeA8 LEU 69 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 2dmeA8 MET 70 H -0.06 0.55 -0.09 -0.55 8.47 8.32 2dmeA8 MET 70 HA 0.02 0.07 0.57 -0.75 4.52 4.44 2dmeA8 MET 70 HB2 0.01 -0.03 0.11 -0.04 2.15 2.20 2dmeA8 MET 70 HB3 -0.07 0.06 0.11 -0.04 2.03 2.09 2dmeA8 MET 70 HG2 -0.23 0.15 0.04 -0.04 2.63 2.54 2dmeA8 MET 70 HG3 -0.05 -0.04 -0.30 -0.04 2.56 2.12 2dmeA8 MET 70 HE3 0.15 -0.02 -0.12 -0.04 2.10 2.07 2dmeA8 PHE 71 H 0.10 0.24 -0.58 -0.55 8.34 7.55 2dmeA8 PHE 71 HA -0.05 0.02 0.51 -0.75 4.62 4.35 2dmeA8 PHE 71 HB2 -0.07 0.11 0.14 -0.04 3.15 3.29 2dmeA8 PHE 71 HB3 -0.04 0.13 0.24 -0.04 3.06 3.34 2dmeA8 PHE 71 HD2 -0.02 0.04 -0.03 -0.04 7.28 7.23 2dmeA8 PHE 71 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 2dmeA8 PHE 71 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.24 2dmeA8 ASN 72 H 0.07 0.39 -0.23 -0.55 8.53 8.21 2dmeA8 ASN 72 HA -0.23 0.06 0.52 -0.75 4.76 4.36 2dmeA8 ASN 72 HB2 0.03 0.04 -0.01 -0.04 2.88 2.90 2dmeA8 ASN 72 HB3 0.01 0.01 -0.02 -0.04 2.79 2.75 2dmeA8 ASN 72 HD21 0.16 -0.05 -0.10 -0.04 7.03 7.00 2dmeA8 ASN 72 HD22 0.28 0.00 0.01 -0.04 7.74 7.99 2dmeA8 LEU 73 H -0.03 0.10 -0.64 -0.55 8.37 7.25 2dmeA8 LEU 73 HA 0.06 0.05 0.71 -0.75 4.35 4.43 2dmeA8 LEU 73 HB2 0.02 0.11 0.15 -0.04 1.64 1.87 2dmeA8 LEU 73 HB3 0.06 -0.05 0.02 -0.04 1.64 1.63 2dmeA8 LEU 73 HG 0.04 0.16 0.02 -0.04 1.64 1.82 2dmeA8 LEU 73 HD13 0.05 0.01 -0.06 -0.04 0.93 0.88 2dmeA8 LEU 73 HD23 0.08 -0.04 -0.10 -0.04 0.89 0.79 2dmeA8 LYS 74 H -0.07 0.36 -0.01 -0.55 8.42 8.14 2dmeA8 LYS 74 HA -0.07 0.09 0.53 -0.75 4.32 4.12 2dmeA8 LYS 74 HB2 -0.05 -0.05 0.09 -0.04 1.87 1.82 2dmeA8 LYS 74 HB3 -0.03 -0.01 0.12 -0.04 1.79 1.83 2dmeA8 LYS 74 HG2 -0.14 0.10 0.15 -0.04 1.46 1.53 2dmeA8 LYS 74 HG3 -0.07 -0.06 -0.14 -0.04 1.46 1.14 2dmeA8 LYS 74 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.68 2dmeA8 LYS 74 HD3 0.07 -0.05 -0.02 -0.04 1.68 1.65 2dmeA8 LYS 74 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.91 2dmeA8 LYS 74 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 2dmeA8 ASP 75 H -0.22 0.11 -0.41 -0.55 8.40 7.34 2dmeA8 ASP 75 HA -0.21 0.03 0.42 -0.75 4.63 4.12 2dmeA8 ASP 75 HB2 -0.32 0.07 0.12 -0.04 2.71 2.54 2dmeA8 ASP 75 HB3 -0.22 -0.21 -0.04 -0.04 2.70 2.18 2dmeA8 PRO 76 HA -0.03 0.16 0.37 -0.51 4.44 4.43 2dmeA8 PRO 76 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.21 2dmeA8 PRO 76 HB3 -0.03 0.06 0.11 -0.04 2.02 2.13 2dmeA8 PRO 76 HG2 -0.03 -0.02 0.08 -0.04 2.03 2.02 2dmeA8 PRO 76 HG3 -0.03 0.05 0.09 -0.04 2.03 2.10 2dmeA8 PRO 76 HD2 -0.10 0.03 0.24 -0.04 3.68 3.81 2dmeA8 PRO 76 HD3 -0.07 0.26 0.24 -0.04 3.65 4.03 2dmeA8 LYS 77 H -0.05 0.12 -0.18 -0.55 8.42 7.76 2dmeA8 LYS 77 HA -0.00 0.11 0.48 -0.75 4.32 4.16 2dmeA8 LYS 77 HB2 -0.00 0.02 0.13 -0.04 1.87 1.97 2dmeA8 LYS 77 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.79 2dmeA8 LYS 77 HG2 -0.02 -0.01 -0.00 -0.04 1.46 1.38 2dmeA8 LYS 77 HG3 -0.08 -0.07 -0.06 -0.04 1.46 1.22 2dmeA8 LYS 77 HD2 -0.04 0.01 -0.14 -0.04 1.69 1.48 2dmeA8 LYS 77 HD3 -0.01 0.06 -0.45 -0.04 1.68 1.23 2dmeA8 LYS 77 HE2 0.01 0.06 0.01 -0.04 2.99 3.04 2dmeA8 LYS 77 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 2dmeA8 ASN 78 H -0.03 0.25 -0.91 -0.55 8.53 7.31 2dmeA8 ASN 78 HA 0.02 0.12 0.83 -0.75 4.76 4.98 2dmeA8 ASN 78 HB2 -0.03 -0.11 -0.09 -0.04 2.88 2.61 2dmeA8 ASN 78 HB3 -0.02 0.35 0.28 -0.04 2.79 3.35 2dmeA8 ASN 78 HD21 0.02 0.53 0.22 -0.04 7.03 7.75 2dmeA8 ASN 78 HD22 0.04 0.15 0.19 -0.04 7.74 8.08 2dmeA8 ASN 79 H 0.06 0.21 -0.18 -0.55 8.53 8.08 2dmeA8 ASN 79 HA 0.33 0.26 0.80 -0.75 4.76 5.40 2dmeA8 ASN 79 HB2 0.28 -0.02 0.16 -0.04 2.88 3.27 2dmeA8 ASN 79 HB3 0.10 0.13 0.03 -0.04 2.79 3.01 2dmeA8 ASN 79 HD21 0.15 -0.01 0.14 -0.04 7.03 7.27 2dmeA8 ASN 79 HD22 0.07 -0.02 0.04 -0.04 7.74 7.79 2dmeA8 ILE 80 H 0.06 0.20 -0.42 -0.55 8.25 7.54 2dmeA8 ILE 80 HA -0.21 0.22 0.84 -0.75 4.18 4.28 2dmeA8 ILE 80 HB 0.04 0.04 -0.02 -0.04 1.89 1.91 2dmeA8 ILE 80 HG12 0.03 -0.18 -0.65 -0.04 1.49 0.66 2dmeA8 ILE 80 HG13 0.04 -0.00 -0.14 -0.04 1.21 1.08 2dmeA8 ILE 80 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.85 2dmeA8 ILE 80 HD13 0.02 0.04 -0.08 -0.04 0.88 0.82 2dmeA8 LEU 81 H 0.00 0.23 0.06 -0.55 8.37 8.12 2dmeA8 LEU 81 HA -0.05 0.02 0.35 -0.75 4.35 3.91 2dmeA8 LEU 81 HB2 0.04 0.18 0.16 -0.04 1.64 1.98 2dmeA8 LEU 81 HB3 0.05 0.02 0.06 -0.04 1.64 1.73 2dmeA8 LEU 81 HG 0.01 -0.06 -0.12 -0.04 1.64 1.43 2dmeA8 LEU 81 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.92 2dmeA8 LEU 81 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 2dmeA8 PHE 82 H 0.13 0.27 -0.08 -0.55 8.34 8.11 2dmeA8 PHE 82 HA -0.02 0.02 0.27 -0.75 4.62 4.14 2dmeA8 PHE 82 HB2 -0.01 -0.01 0.04 -0.04 3.15 3.13 2dmeA8 PHE 82 HB3 -0.02 0.16 0.12 -0.04 3.06 3.29 2dmeA8 PHE 82 HD2 -0.02 0.02 -0.26 -0.04 7.28 6.98 2dmeA8 PHE 82 HE2 -0.01 0.02 -0.13 -0.04 7.38 7.22 2dmeA8 PHE 82 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22 2dmeA8 LYS 83 H -0.85 0.22 -1.05 -0.55 8.42 6.18 2dmeA8 LYS 83 HA -0.29 0.09 0.73 -0.75 4.32 4.09 2dmeA8 LYS 83 HB2 -1.16 0.01 -0.02 -0.04 1.87 0.65 2dmeA8 LYS 83 HB3 -0.58 0.14 0.18 -0.04 1.79 1.49 2dmeA8 LYS 83 HG2 -0.22 -0.05 -0.24 -0.04 1.46 0.91 2dmeA8 LYS 83 HG3 -0.17 -0.03 -0.01 -0.04 1.46 1.21 2dmeA8 LYS 83 HD2 -0.19 0.02 0.03 -0.04 1.69 1.50 2dmeA8 LYS 83 HD3 -0.10 0.03 -0.01 -0.04 1.68 1.56 2dmeA8 LYS 83 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2dmeA8 LYS 83 HE3 -0.18 0.03 -0.00 -0.04 2.99 2.79 2dmeA8 LYS 84 H -0.31 0.66 0.20 -0.55 8.42 8.42 2dmeA8 LYS 84 HA -0.32 -0.03 0.34 -0.75 4.32 3.56 2dmeA8 LYS 84 HB2 -0.23 0.04 0.06 -0.04 1.87 1.70 2dmeA8 LYS 84 HB3 -0.60 -0.07 -0.06 -0.04 1.79 1.01 2dmeA8 LYS 84 HG2 -0.31 -0.01 0.01 -0.04 1.46 1.11 2dmeA8 LYS 84 HG3 -0.14 0.12 -0.08 -0.04 1.46 1.32 2dmeA8 LYS 84 HD2 0.03 -0.02 -0.07 -0.04 1.69 1.60 2dmeA8 LYS 84 HD3 0.52 0.02 -0.09 -0.04 1.68 2.09 2dmeA8 LYS 84 HE2 0.04 -0.16 -0.46 -0.04 2.99 2.38 2dmeA8 LYS 84 HE3 0.04 -0.01 -0.08 -0.04 2.99 2.90 2dmeA8 VAL 85 H -0.17 0.58 -0.53 -0.55 8.24 7.57 2dmeA8 VAL 85 HA -0.14 0.21 0.36 -0.75 4.13 3.81 2dmeA8 VAL 85 HB -0.04 0.07 -0.08 -0.04 2.12 2.02 2dmeA8 VAL 85 HG13 -0.02 -0.01 -0.26 -0.04 0.97 0.64 2dmeA8 VAL 85 HG23 -0.05 -0.03 -0.23 -0.04 0.95 0.60 2dmeA8 LEU 86 H -0.06 0.24 -0.08 -0.55 8.37 7.92 2dmeA8 LEU 86 HA -0.03 -0.03 0.32 -0.75 4.35 3.86 2dmeA8 LEU 86 HB2 -0.01 0.12 0.29 -0.04 1.64 2.00 2dmeA8 LEU 86 HB3 -0.00 -0.07 -0.02 -0.04 1.64 1.51 2dmeA8 LEU 86 HG 0.02 -0.10 -0.04 -0.04 1.64 1.48 2dmeA8 LEU 86 HD13 0.04 0.02 0.07 -0.04 0.93 1.02 2dmeA8 LEU 86 HD23 0.11 0.01 0.04 -0.04 0.89 1.00 2dmeA8 LYS 87 H -0.11 0.63 -0.13 -0.55 8.42 8.26 2dmeA8 LYS 87 HA -0.06 -0.02 0.37 -0.75 4.32 3.86 2dmeA8 LYS 87 HB2 -0.12 0.01 -0.03 -0.04 1.87 1.68 2dmeA8 LYS 87 HB3 -0.16 -0.10 -0.02 -0.04 1.79 1.47 2dmeA8 LYS 87 HG2 -0.09 0.00 -0.02 -0.04 1.46 1.31 2dmeA8 LYS 87 HG3 -0.07 0.00 0.00 -0.04 1.46 1.35 2dmeA8 LYS 87 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.63 2dmeA8 LYS 87 HD3 -0.05 -0.01 0.03 -0.04 1.68 1.61 2dmeA8 LYS 87 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.85 2dmeA8 LYS 87 HE3 -0.06 0.05 0.00 -0.04 2.99 2.94 2dmeA8 GLY 88 H -0.15 0.39 -0.33 -0.55 8.43 7.79 2dmeA8 GLY 88 HA2 -0.10 0.10 0.30 -0.51 4.01 3.79 2dmeA8 GLY 88 HA3 -0.10 0.08 0.77 -0.51 4.01 4.25 2dmeA8 GLU 89 H -0.25 0.06 0.02 -0.55 8.60 7.88 2dmeA8 GLU 89 HA -0.36 -0.05 0.32 -0.75 4.29 3.44 2dmeA8 GLU 89 HB2 -0.66 -0.04 0.18 -0.04 2.09 1.52 2dmeA8 GLU 89 HB3 -1.51 -0.06 0.01 -0.04 1.99 0.39 2dmeA8 GLU 89 HG2 -0.29 0.01 0.06 -0.04 2.34 2.08 2dmeA8 GLU 89 HG3 -0.43 -0.01 0.04 -0.04 2.34 1.90 2dmeA8 VAL 90 H -0.34 0.51 -0.54 -0.55 8.24 7.32 2dmeA8 VAL 90 HA -0.24 0.11 0.89 -0.75 4.13 4.14 2dmeA8 VAL 90 HB -0.19 -0.04 -0.27 -0.04 2.12 1.57 2dmeA8 VAL 90 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.78 2dmeA8 VAL 90 HG23 -0.46 -0.02 -0.27 -0.04 0.95 0.15 2dmeA8 THR 91 H -0.04 0.04 0.12 -0.55 8.28 7.86 2dmeA8 THR 91 HA -0.04 0.37 0.86 -0.75 4.39 4.82 2dmeA8 THR 91 HB 0.00 -0.23 0.09 -0.04 4.32 4.14 2dmeA8 THR 91 HG23 -0.04 0.07 -0.02 -0.04 1.22 1.19 2dmeA8 PRO 92 HA 0.01 0.14 0.34 -0.51 4.44 4.42 2dmeA8 PRO 92 HB2 0.02 -0.02 -0.18 -0.04 2.28 2.06 2dmeA8 PRO 92 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 2dmeA8 PRO 92 HG2 0.01 0.00 0.01 -0.04 2.03 2.01 2dmeA8 PRO 92 HG3 0.00 0.10 0.04 -0.04 2.03 2.13 2dmeA8 PRO 92 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 2dmeA8 PRO 92 HD3 -0.02 0.29 0.17 -0.04 3.65 4.06 2dmeA8 ASP 93 H 0.02 0.07 -0.27 -0.55 8.40 7.67 2dmeA8 ASP 93 HA -0.00 0.22 0.57 -0.75 4.63 4.66 2dmeA8 ASP 93 HB2 0.01 0.06 -0.04 -0.04 2.71 2.69 2dmeA8 ASP 93 HB3 0.02 0.07 0.02 -0.04 2.70 2.76 2dmeA8 HIS 94 H 0.09 0.08 -0.05 -0.55 8.41 7.99 2dmeA8 HIS 94 HA -0.07 0.07 0.39 -0.75 4.63 4.27 2dmeA8 HIS 94 HB2 -0.02 0.00 0.11 -0.04 3.26 3.31 2dmeA8 HIS 94 HB3 -0.02 0.04 -0.01 -0.04 3.20 3.18 2dmeA8 HIS 94 HD2 0.06 0.02 -0.09 -0.04 6.97 6.91 2dmeA8 HIS 94 HE1 -0.00 0.03 -0.03 -0.04 7.75 7.70 2dmeA8 LEU 95 H 0.04 0.24 -0.59 -0.55 8.37 7.51 2dmeA8 LEU 95 HA 0.02 -0.00 0.22 -0.75 4.35 3.83 2dmeA8 LEU 95 HB2 0.01 0.13 0.02 -0.04 1.64 1.76 2dmeA8 LEU 95 HB3 0.01 0.12 -0.12 -0.04 1.64 1.62 2dmeA8 LEU 95 HG 0.02 0.02 -0.14 -0.04 1.64 1.50 2dmeA8 LEU 95 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 2dmeA8 LEU 95 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 2dmeA8 ILE 96 H -0.10 0.27 -0.92 -0.55 8.25 6.96 2dmeA8 ILE 96 HA -0.05 0.14 0.70 -0.75 4.18 4.21 2dmeA8 ILE 96 HB -0.29 0.01 0.06 -0.04 1.89 1.63 2dmeA8 ILE 96 HG12 0.01 -0.05 -0.06 -0.04 1.49 1.34 2dmeA8 ILE 96 HG13 -0.04 0.08 -0.01 -0.04 1.21 1.20 2dmeA8 ILE 96 HG23 -0.04 -0.02 -0.04 -0.04 0.93 0.79 2dmeA8 ILE 96 HD13 0.00 -0.00 0.02 -0.04 0.88 0.86 2dmeA8 ARG 97 H -0.30 0.10 0.09 -0.55 8.46 7.79 2dmeA8 ARG 97 HA -0.30 0.04 0.39 -0.75 4.34 3.71 2dmeA8 ARG 97 HB2 -0.56 -0.04 0.14 -0.04 1.90 1.40 2dmeA8 ARG 97 HB3 -0.31 -0.03 0.06 -0.04 1.80 1.48 2dmeA8 ARG 97 HG2 -0.36 0.02 0.04 -0.04 1.67 1.33 2dmeA8 ARG 97 HG3 -0.45 0.01 0.04 -0.04 1.67 1.23 2dmeA8 ARG 97 HD2 -0.06 -0.01 0.00 -0.04 3.22 3.11 2dmeA8 ARG 97 HD3 -0.10 0.01 -0.01 -0.04 3.22 3.08 2dmeA8 MET 98 H -0.24 0.32 -0.61 -0.55 8.47 7.39 2dmeA8 MET 98 HA -0.12 -0.06 0.33 -0.75 4.52 3.91 2dmeA8 MET 98 HB2 -0.03 0.19 -0.14 -0.04 2.15 2.13 2dmeA8 MET 98 HB3 0.02 -0.11 -0.00 -0.04 2.03 1.90 2dmeA8 MET 98 HG2 -0.19 0.11 -0.15 -0.04 2.63 2.36 2dmeA8 MET 98 HG3 0.06 -0.05 -0.20 -0.04 2.56 2.34 2dmeA8 MET 98 HE3 0.24 0.01 -0.10 -0.04 2.10 2.20 2dmeA8 SER 99 H 0.00 0.01 0.16 -0.55 8.46 8.09 2dmeA8 SER 99 HA 0.00 0.31 0.66 -0.75 4.49 4.71 2dmeA8 SER 99 HB2 0.01 -0.05 0.18 -0.04 3.95 4.06 2dmeA8 SER 99 HB3 0.01 -0.14 0.12 -0.04 3.93 3.88 2dmeA8 PRO 100 HA 0.04 0.17 0.40 -0.51 4.44 4.55 2dmeA8 PRO 100 HB2 0.03 0.03 0.06 -0.04 2.28 2.36 2dmeA8 PRO 100 HB3 0.03 0.09 0.12 -0.04 2.02 2.22 2dmeA8 PRO 100 HG2 0.02 0.00 0.02 -0.04 2.03 2.04 2dmeA8 PRO 100 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 2dmeA8 PRO 100 HD2 0.02 0.04 0.24 -0.04 3.68 3.94 2dmeA8 PRO 100 HD3 0.02 0.28 0.22 -0.04 3.65 4.13 2dmeA8 GLU 101 H 0.02 -0.01 -0.54 -0.55 8.60 7.53 2dmeA8 GLU 101 HA 0.03 0.26 0.82 -0.75 4.29 4.65 2dmeA8 GLU 101 HB2 0.02 0.04 -0.03 -0.04 2.09 2.08 2dmeA8 GLU 101 HB3 0.01 -0.02 0.00 -0.04 1.99 1.95 2dmeA8 GLU 101 HG2 0.01 -0.00 -0.15 -0.04 2.34 2.15 2dmeA8 GLU 101 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 2dmeA8 GLU 102 H 0.03 0.09 -0.12 -0.55 8.60 8.04 2dmeA8 GLU 102 HA 0.02 0.14 0.58 -0.75 4.29 4.26 2dmeA8 GLU 102 HB2 0.04 -0.03 0.18 -0.04 2.09 2.23 2dmeA8 GLU 102 HB3 0.08 0.07 0.02 -0.04 1.99 2.12 2dmeA8 GLU 102 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.25 2dmeA8 GLU 102 HG3 0.02 0.00 0.05 -0.04 2.34 2.38 2dmeA8 LEU 103 H 0.05 0.21 -0.24 -0.55 8.37 7.85 2dmeA8 LEU 103 HA 0.08 0.09 0.43 -0.75 4.35 4.20 2dmeA8 LEU 103 HB2 0.06 0.02 -0.02 -0.04 1.64 1.66 2dmeA8 LEU 103 HB3 0.06 0.01 0.01 -0.04 1.64 1.68 2dmeA8 LEU 103 HG 0.05 0.01 -0.04 -0.04 1.64 1.62 2dmeA8 LEU 103 HD13 0.05 0.02 -0.10 -0.04 0.93 0.86 2dmeA8 LEU 103 HD23 0.05 0.04 0.00 -0.04 0.89 0.94 2dmeA8 ALA 104 H 0.05 0.08 -0.52 -0.55 8.40 7.45 2dmeA8 ALA 104 HA 0.03 0.19 0.66 -0.75 4.34 4.46 2dmeA8 ALA 104 HB3 0.04 0.01 0.04 -0.04 1.41 1.45 2dmeA8 SER 105 H 0.04 0.11 -0.67 -0.55 8.46 7.40 2dmeA8 SER 105 HA 0.01 0.05 0.59 -0.75 4.49 4.38 2dmeA8 SER 105 HB2 0.01 0.12 0.26 -0.04 3.95 4.30 2dmeA8 SER 105 HB3 -0.03 -0.09 0.02 -0.04 3.93 3.79 2dmeA8 LYS 106 H 0.01 0.24 0.14 -0.55 8.42 8.25 2dmeA8 LYS 106 HA 0.04 0.10 0.54 -0.75 4.32 4.24 2dmeA8 LYS 106 HB2 0.02 0.10 0.09 -0.04 1.87 2.05 2dmeA8 LYS 106 HB3 0.01 -0.01 0.23 -0.04 1.79 1.99 2dmeA8 LYS 106 HG2 0.02 -0.04 0.10 -0.04 1.46 1.49 2dmeA8 LYS 106 HG3 0.03 -0.02 -0.06 -0.04 1.46 1.37 2dmeA8 LYS 106 HD2 0.03 0.00 -0.03 -0.04 1.69 1.65 2dmeA8 LYS 106 HD3 0.03 0.06 0.01 -0.04 1.68 1.73 2dmeA8 LYS 106 HE2 0.01 -0.04 0.05 -0.04 2.99 2.97 2dmeA8 LYS 106 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 2dmeA8 GLU 107 H 0.01 0.54 -0.11 -0.55 8.60 8.49 2dmeA8 GLU 107 HA -0.04 0.18 0.93 -0.75 4.29 4.60 2dmeA8 GLU 107 HB2 -0.14 0.06 0.01 -0.04 2.09 1.98 2dmeA8 GLU 107 HB3 -0.20 -0.16 0.01 -0.04 1.99 1.61 2dmeA8 GLU 107 HG2 -0.09 -0.01 -0.06 -0.04 2.34 2.14 2dmeA8 GLU 107 HG3 -0.07 0.05 -0.00 -0.04 2.34 2.28 2dmeA8 LEU 108 H -0.01 0.26 0.02 -0.55 8.37 8.09 2dmeA8 LEU 108 HA 0.13 0.16 0.83 -0.75 4.35 4.72 2dmeA8 LEU 108 HB2 0.07 0.02 0.09 -0.04 1.64 1.78 2dmeA8 LEU 108 HB3 0.16 0.11 0.21 -0.04 1.64 2.07 2dmeA8 LEU 108 HG 0.17 -0.07 -0.23 -0.04 1.64 1.46 2dmeA8 LEU 108 HD13 0.05 0.02 -0.01 -0.04 0.93 0.94 2dmeA8 LEU 108 HD23 0.31 0.01 -0.01 -0.04 0.89 1.17 2dmeA8 ALA 109 H -0.21 -0.03 -0.39 -0.55 8.40 7.22 2dmeA8 ALA 109 HA -0.03 0.34 0.86 -0.75 4.34 4.75 2dmeA8 ALA 109 HB3 -0.07 -0.00 -0.04 -0.04 1.41 1.26 2dmeA8 ALA 110 H -0.42 -0.06 -0.05 -0.55 8.40 7.32 2dmeA8 ALA 110 HA -0.20 0.10 0.37 -0.75 4.34 3.86 2dmeA8 ALA 110 HB3 -0.59 0.00 0.04 -0.04 1.41 0.82 2dmeA8 TRP 111 H -0.83 0.01 -0.22 -0.55 7.97 6.39 2dmeA8 TRP 111 HA -0.02 -0.03 0.29 -0.75 4.62 4.11 2dmeA8 TRP 111 HB2 -0.02 0.18 -0.10 -0.04 3.23 3.24 2dmeA8 TRP 111 HB3 -0.02 -0.02 -0.01 -0.04 3.23 3.13 2dmeA8 TRP 111 HD1 -0.03 0.07 -0.01 -0.04 7.22 7.21 2dmeA8 TRP 111 HE1 -0.04 0.02 0.01 -0.04 10.20 10.15 2dmeA8 TRP 111 HE3 -0.02 -0.01 -0.02 -0.04 7.59 7.50 2dmeA8 TRP 111 HZ2 -0.02 0.04 -0.01 -0.04 7.44 7.41 2dmeA8 TRP 111 HZ3 -0.01 -0.01 -0.04 -0.04 7.13 7.03 2dmeA8 TRP 111 HH2 0.01 -0.01 -0.05 -0.04 7.19 7.09 2dmeA8 ARG 112 H 0.20 0.08 0.16 -0.55 8.46 8.34 2dmeA8 ARG 112 HA 0.05 0.09 0.33 -0.75 4.34 4.06 2dmeA8 ARG 112 HB2 0.07 -0.00 0.15 -0.04 1.90 2.08 2dmeA8 ARG 112 HB3 0.06 -0.02 0.00 -0.04 1.80 1.81 2dmeA8 ARG 112 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.63 2dmeA8 ARG 112 HG3 0.03 -0.00 0.06 -0.04 1.67 1.72 2dmeA8 ARG 112 HD2 0.02 0.05 0.07 -0.04 3.22 3.33 2dmeA8 ARG 112 HD3 0.03 -0.01 0.05 -0.04 3.22 3.24 2dmeA8 ARG 113 H 0.14 -0.07 -0.73 -0.55 8.46 7.26 2dmeA8 ARG 113 HA 0.04 0.00 0.42 -0.75 4.34 4.06 2dmeA8 ARG 113 HB2 0.03 -0.05 -0.02 -0.04 1.90 1.83 2dmeA8 ARG 113 HB3 0.08 -0.04 0.01 -0.04 1.80 1.81 2dmeA8 ARG 113 HG2 0.04 0.01 -0.29 -0.04 1.67 1.39 2dmeA8 ARG 113 HG3 0.02 0.10 -0.18 -0.04 1.67 1.57 2dmeA8 ARG 113 HD2 -0.02 -0.05 -0.05 -0.04 3.22 3.06 2dmeA8 ARG 113 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.11 2dmeA8 ARG 114 H 0.04 0.30 0.27 -0.55 8.46 8.52 2dmeA8 ARG 114 HA 0.04 0.16 0.39 -0.75 4.34 4.18 2dmeA8 ARG 114 HB2 0.02 -0.09 0.21 -0.04 1.90 1.99 2dmeA8 ARG 114 HB3 0.01 -0.05 0.01 -0.04 1.80 1.73 2dmeA8 ARG 114 HG2 0.00 0.01 0.03 -0.04 1.67 1.66 2dmeA8 ARG 114 HG3 0.02 0.18 -0.02 -0.04 1.67 1.80 2dmeA8 ARG 114 HD2 0.00 -0.07 0.03 -0.04 3.22 3.14 2dmeA8 ARG 114 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.18 2dmeA8 SER 115 H 0.02 0.05 0.03 -0.55 8.46 8.01 2dmeA8 SER 115 HA 0.02 0.13 0.73 -0.75 4.49 4.61 2dmeA8 SER 115 HB2 0.01 -0.04 0.09 -0.04 3.95 3.97 2dmeA8 SER 115 HB3 0.01 -0.02 0.12 -0.04 3.93 3.99 2dmeA8 GLY 116 H 0.02 0.26 0.18 -0.55 8.43 8.34 2dmeA8 GLY 116 HA2 0.01 0.10 0.57 -0.51 4.01 4.18 2dmeA8 GLY 116 HA3 0.01 0.08 0.18 -0.51 4.01 3.77 2dmeA8 PRO 117 HA 0.00 0.05 0.48 -0.51 4.44 4.46 2dmeA8 PRO 117 HB2 -0.00 0.03 0.11 -0.04 2.28 2.38 2dmeA8 PRO 117 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 2dmeA8 PRO 117 HG2 -0.01 0.03 0.15 -0.04 2.03 2.16 2dmeA8 PRO 117 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 2dmeA8 PRO 117 HD2 -0.01 0.12 0.16 -0.04 3.68 3.91 2dmeA8 PRO 117 HD3 -0.00 0.12 0.16 -0.04 3.65 3.89 2dmeA8 SER 118 H 0.01 0.27 0.36 -0.55 8.46 8.54 2dmeA8 SER 118 HA 0.01 0.15 0.92 -0.75 4.49 4.81 2dmeA8 SER 118 HB2 0.02 0.03 -0.14 -0.04 3.95 3.81 2dmeA8 SER 118 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 2dmeA8 SER 119 H 0.01 0.14 0.17 -0.55 8.46 8.24 2dmeA8 SER 119 HA 0.01 0.17 0.83 -0.75 4.49 4.75 2dmeA8 SER 119 HB2 0.01 -0.07 0.12 -0.04 3.95 3.97 2dmeA8 SER 119 HB3 0.02 0.03 0.04 -0.04 3.93 3.98 2dmeA8 GLY 120 H 0.01 0.10 0.08 -0.55 8.43 8.08 2dmeA8 GLY 120 HA2 0.01 0.20 0.49 -0.51 4.01 4.20 2dmeA8 GLY 120 HA3 0.01 0.08 0.15 -0.51 4.01 3.73