============================================================================= 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 -13.398 -0.885 3.467 -99.200 -91.000 PHE 52 1.000 -0.233 12.976 1.513 -99.200 -91.000 PHE 54 1.000 7.952 8.681 -6.398 -99.200 -91.000 PHE 55 1.000 2.587 10.105 -7.434 -99.200 -91.000 TYR 62 0.840 -2.470 9.734 -3.768 -99.200 -91.000 TYR 66 0.840 -6.198 3.688 -5.301 -99.200 -91.000 PHE 71 1.000 -5.296 -2.551 -14.868 -99.200 -91.000 PHE 82 1.000 -3.371 -13.061 -4.919 -99.200 -91.000 HIS 94 0.900 11.512 -1.294 -5.886 -99.200 -91.000 TRP 111 1.040 10.101 -11.975 -7.442 -99.200 -91.000 TRP6 111 1.020 9.683 -9.654 -7.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmeA1 GLY 1 HA2 0.00 -0.08 0.23 -0.51 4.01 3.66 2dmeA1 GLY 1 HA3 0.00 -0.03 0.14 -0.51 4.01 3.61 2dmeA1 SER 2 H 0.00 0.21 0.15 -0.55 8.46 8.27 2dmeA1 SER 2 HA 0.00 0.14 0.80 -0.75 4.49 4.67 2dmeA1 SER 2 HB2 0.00 0.00 0.05 -0.04 3.95 3.96 2dmeA1 SER 2 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 2dmeA1 SER 3 H 0.00 0.17 0.08 -0.55 8.46 8.16 2dmeA1 SER 3 HA 0.00 0.24 0.92 -0.75 4.49 4.90 2dmeA1 SER 3 HB2 0.00 0.03 0.16 -0.04 3.95 4.10 2dmeA1 SER 3 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88 2dmeA1 GLY 4 H 0.00 0.26 -0.18 -0.55 8.43 7.96 2dmeA1 GLY 4 HA2 0.00 0.10 0.29 -0.51 4.01 3.90 2dmeA1 GLY 4 HA3 -0.00 0.05 0.49 -0.51 4.01 4.05 2dmeA1 SER 5 H -0.00 0.17 0.07 -0.55 8.46 8.16 2dmeA1 SER 5 HA 0.00 0.26 0.90 -0.75 4.49 4.90 2dmeA1 SER 5 HB2 0.00 0.02 0.19 -0.04 3.95 4.12 2dmeA1 SER 5 HB3 0.00 0.03 -0.03 -0.04 3.93 3.89 2dmeA1 SER 6 H -0.00 0.07 -0.20 -0.55 8.46 7.78 2dmeA1 SER 6 HA -0.01 0.18 0.74 -0.75 4.49 4.65 2dmeA1 SER 6 HB2 -0.00 0.01 -0.01 -0.04 3.95 3.91 2dmeA1 SER 6 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.93 2dmeA1 GLY 7 H -0.01 0.16 0.13 -0.55 8.43 8.16 2dmeA1 GLY 7 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 2dmeA1 GLY 7 HA3 -0.01 0.21 0.53 -0.51 4.01 4.22 2dmeA1 SER 8 H -0.03 0.17 0.13 -0.55 8.46 8.20 2dmeA1 SER 8 HA -0.03 0.20 0.87 -0.75 4.49 4.77 2dmeA1 SER 8 HB2 -0.03 0.03 0.20 -0.04 3.95 4.10 2dmeA1 SER 8 HB3 -0.04 -0.11 0.06 -0.04 3.93 3.80 2dmeA1 ALA 9 H -0.05 0.27 0.18 -0.55 8.40 8.26 2dmeA1 ALA 9 HA -0.11 0.10 0.31 -0.75 4.34 3.90 2dmeA1 ALA 9 HB3 -0.10 0.04 0.09 -0.04 1.41 1.41 2dmeA1 ASP 10 H -0.10 0.06 -0.30 -0.55 8.40 7.52 2dmeA1 ASP 10 HA -0.18 0.09 0.34 -0.75 4.63 4.13 2dmeA1 ASP 10 HB2 -0.08 0.02 0.08 -0.04 2.71 2.68 2dmeA1 ASP 10 HB3 -0.07 -0.02 0.02 -0.04 2.70 2.59 2dmeA1 GLN 11 H -0.07 0.12 -0.18 -0.55 8.47 7.80 2dmeA1 GLN 11 HA -0.05 0.02 0.37 -0.75 4.36 3.94 2dmeA1 GLN 11 HB2 -0.04 0.19 0.23 -0.04 2.15 2.49 2dmeA1 GLN 11 HB3 -0.03 0.04 0.00 -0.04 2.02 1.99 2dmeA1 GLN 11 HG2 -0.03 -0.05 0.10 -0.04 2.40 2.37 2dmeA1 GLN 11 HG3 -0.02 0.02 0.07 -0.04 2.39 2.41 2dmeA1 GLN 11 HE21 -0.01 0.03 0.00 -0.04 6.97 6.95 2dmeA1 GLN 11 HE22 -0.01 0.02 0.00 -0.04 7.69 7.66 2dmeA1 ILE 12 H -0.07 0.31 -0.14 -0.55 8.25 7.80 2dmeA1 ILE 12 HA -0.04 0.00 0.31 -0.75 4.18 3.70 2dmeA1 ILE 12 HB -0.13 0.14 0.11 -0.04 1.89 1.98 2dmeA1 ILE 12 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.43 2dmeA1 ILE 12 HG13 -0.05 -0.03 -0.01 -0.04 1.21 1.08 2dmeA1 ILE 12 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 2dmeA1 ILE 12 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.70 2dmeA1 ARG 13 H -0.15 0.40 -0.22 -0.55 8.46 7.94 2dmeA1 ARG 13 HA -0.06 -0.01 0.41 -0.75 4.34 3.93 2dmeA1 ARG 13 HB2 -0.18 0.10 0.15 -0.04 1.90 1.93 2dmeA1 ARG 13 HB3 -0.13 -0.04 0.02 -0.04 1.80 1.61 2dmeA1 ARG 13 HG2 -0.37 -0.04 0.00 -0.04 1.67 1.22 2dmeA1 ARG 13 HG3 -0.34 0.05 0.06 -0.04 1.67 1.40 2dmeA1 ARG 13 HD2 -0.40 -0.04 -0.05 -0.04 3.22 2.69 2dmeA1 ARG 13 HD3 -0.85 0.00 -0.06 -0.04 3.22 2.27 2dmeA1 GLN 14 H -0.08 0.72 0.03 -0.55 8.47 8.59 2dmeA1 GLN 14 HA -0.03 -0.02 0.39 -0.75 4.36 3.94 2dmeA1 GLN 14 HB2 -0.05 0.04 0.09 -0.04 2.15 2.19 2dmeA1 GLN 14 HB3 -0.03 -0.01 0.17 -0.04 2.02 2.11 2dmeA1 GLN 14 HG2 -0.03 -0.02 -0.08 -0.04 2.40 2.24 2dmeA1 GLN 14 HG3 -0.03 -0.02 0.04 -0.04 2.39 2.35 2dmeA1 GLN 14 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.87 2dmeA1 GLN 14 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 2dmeA1 SER 15 H -0.03 0.67 -0.00 -0.55 8.46 8.55 2dmeA1 SER 15 HA 0.04 -0.04 0.36 -0.75 4.49 4.10 2dmeA1 SER 15 HB2 0.01 -0.03 0.06 -0.04 3.95 3.95 2dmeA1 SER 15 HB3 -0.02 0.14 0.09 -0.04 3.93 4.10 2dmeA1 VAL 16 H -0.09 0.52 -0.23 -0.55 8.24 7.90 2dmeA1 VAL 16 HA -0.18 -0.06 0.32 -0.75 4.13 3.46 2dmeA1 VAL 16 HB -0.12 0.26 0.17 -0.04 2.12 2.39 2dmeA1 VAL 16 HG13 -0.32 -0.03 -0.09 -0.04 0.97 0.48 2dmeA1 VAL 16 HG23 -0.43 -0.04 0.04 -0.04 0.95 0.48 2dmeA1 ARG 17 H -0.01 0.51 -0.33 -0.55 8.46 8.09 2dmeA1 ARG 17 HA 0.04 -0.04 0.30 -0.75 4.34 3.89 2dmeA1 ARG 17 HB2 0.04 0.03 0.22 -0.04 1.90 2.14 2dmeA1 ARG 17 HB3 0.04 -0.09 0.04 -0.04 1.80 1.75 2dmeA1 ARG 17 HG2 0.01 -0.07 0.03 -0.04 1.67 1.60 2dmeA1 ARG 17 HG3 -0.01 0.29 0.20 -0.04 1.67 2.11 2dmeA1 ARG 17 HD2 0.01 -0.06 0.04 -0.04 3.22 3.17 2dmeA1 ARG 17 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 2dmeA1 HIS 18 H 0.13 0.32 0.04 -0.55 8.41 8.35 2dmeA1 HIS 18 HA 0.01 -0.02 0.36 -0.75 4.63 4.23 2dmeA1 HIS 18 HB2 0.00 -0.00 0.13 -0.04 3.26 3.35 2dmeA1 HIS 18 HB3 0.01 0.03 0.14 -0.04 3.20 3.33 2dmeA1 HIS 18 HD2 0.01 -0.03 0.00 -0.04 6.97 6.91 2dmeA1 HIS 18 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 2dmeA1 SER 19 H 0.08 0.59 -0.06 -0.55 8.46 8.53 2dmeA1 SER 19 HA -0.07 -0.02 0.31 -0.75 4.49 3.95 2dmeA1 SER 19 HB2 0.12 0.11 0.05 -0.04 3.95 4.20 2dmeA1 SER 19 HB3 0.14 -0.03 -0.04 -0.04 3.93 3.96 2dmeA1 LEU 20 H 0.09 0.62 -0.24 -0.55 8.37 8.29 2dmeA1 LEU 20 HA 0.07 -0.03 0.46 -0.75 4.35 4.10 2dmeA1 LEU 20 HB2 0.08 0.16 0.29 -0.04 1.64 2.13 2dmeA1 LEU 20 HB3 0.08 -0.08 0.06 -0.04 1.64 1.66 2dmeA1 LEU 20 HG 0.24 0.11 0.13 -0.04 1.64 2.08 2dmeA1 LEU 20 HD13 0.11 -0.02 -0.02 -0.04 0.93 0.95 2dmeA1 LEU 20 HD23 0.17 -0.03 0.02 -0.04 0.89 1.02 2dmeA1 LYS 21 H 0.06 0.61 0.13 -0.55 8.42 8.67 2dmeA1 LYS 21 HA 0.04 -0.05 0.25 -0.75 4.32 3.80 2dmeA1 LYS 21 HB2 0.07 0.02 0.09 -0.04 1.87 2.02 2dmeA1 LYS 21 HB3 0.10 0.08 0.06 -0.04 1.79 1.99 2dmeA1 LYS 21 HG2 0.06 0.01 -0.12 -0.04 1.46 1.37 2dmeA1 LYS 21 HG3 0.05 -0.08 -0.08 -0.04 1.46 1.31 2dmeA1 LYS 21 HD2 0.05 -0.00 0.00 -0.04 1.69 1.70 2dmeA1 LYS 21 HD3 0.06 -0.02 0.00 -0.04 1.68 1.68 2dmeA1 LYS 21 HE2 0.18 0.04 -0.04 -0.04 2.99 3.13 2dmeA1 LYS 21 HE3 0.09 0.00 -0.05 -0.04 2.99 2.99 2dmeA1 ASP 22 H -0.05 0.67 -0.58 -0.55 8.40 7.89 2dmeA1 ASP 22 HA -0.06 -0.04 0.38 -0.75 4.63 4.15 2dmeA1 ASP 22 HB2 -0.26 0.06 0.03 -0.04 2.71 2.50 2dmeA1 ASP 22 HB3 -0.09 0.12 0.14 -0.04 2.70 2.83 2dmeA1 ILE 23 H -0.03 0.54 0.09 -0.55 8.25 8.31 2dmeA1 ILE 23 HA -0.06 0.04 0.47 -0.75 4.18 3.88 2dmeA1 ILE 23 HB -0.00 0.09 0.26 -0.04 1.89 2.20 2dmeA1 ILE 23 HG12 -0.04 -0.01 0.05 -0.04 1.49 1.45 2dmeA1 ILE 23 HG13 -0.02 0.11 0.13 -0.04 1.21 1.38 2dmeA1 ILE 23 HG23 -0.05 -0.02 -0.18 -0.04 0.93 0.64 2dmeA1 ILE 23 HD13 -0.02 -0.03 0.03 -0.04 0.88 0.83 2dmeA1 LEU 24 H 0.01 0.47 -0.01 -0.55 8.37 8.29 2dmeA1 LEU 24 HA 0.01 0.01 0.35 -0.75 4.35 3.97 2dmeA1 LEU 24 HB2 0.04 0.06 -0.02 -0.04 1.64 1.68 2dmeA1 LEU 24 HB3 0.07 -0.02 0.12 -0.04 1.64 1.76 2dmeA1 LEU 24 HG 0.05 0.05 0.01 -0.04 1.64 1.70 2dmeA1 LEU 24 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 2dmeA1 LEU 24 HD23 0.12 0.00 0.02 -0.04 0.89 0.98 2dmeA1 MET 25 H -0.02 0.21 -1.15 -0.55 8.47 6.96 2dmeA1 MET 25 HA 0.00 0.04 0.74 -0.75 4.52 4.55 2dmeA1 MET 25 HB2 -0.01 0.22 0.30 -0.04 2.15 2.61 2dmeA1 MET 25 HB3 -0.00 -0.09 0.01 -0.04 2.03 1.91 2dmeA1 MET 25 HG2 0.02 -0.07 -0.04 -0.04 2.63 2.49 2dmeA1 MET 25 HG3 0.03 -0.07 -0.10 -0.04 2.56 2.37 2dmeA1 MET 25 HE3 0.02 -0.01 0.04 -0.04 2.10 2.11 2dmeA1 LYS 26 H -0.05 0.74 0.27 -0.55 8.42 8.83 2dmeA1 LYS 26 HA -0.04 0.02 0.48 -0.75 4.32 4.03 2dmeA1 LYS 26 HB2 -0.05 -0.04 0.14 -0.04 1.87 1.87 2dmeA1 LYS 26 HB3 -0.05 0.01 0.17 -0.04 1.79 1.88 2dmeA1 LYS 26 HG2 -0.06 -0.07 0.03 -0.04 1.46 1.31 2dmeA1 LYS 26 HG3 -0.09 0.22 0.23 -0.04 1.46 1.78 2dmeA1 LYS 26 HD2 -0.12 0.03 -0.14 -0.04 1.69 1.42 2dmeA1 LYS 26 HD3 -0.10 -0.02 -0.42 -0.04 1.68 1.10 2dmeA1 LYS 26 HE2 -0.05 -0.04 -0.01 -0.04 2.99 2.85 2dmeA1 LYS 26 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 2dmeA1 ARG 27 H -0.12 0.37 -0.38 -0.55 8.46 7.77 2dmeA1 ARG 27 HA -0.27 0.17 0.65 -0.75 4.34 4.14 2dmeA1 ARG 27 HB2 -0.39 -0.09 0.04 -0.04 1.90 1.42 2dmeA1 ARG 27 HB3 -1.15 -0.00 -0.06 -0.04 1.80 0.54 2dmeA1 ARG 27 HG2 -0.20 0.06 -0.01 -0.04 1.67 1.48 2dmeA1 ARG 27 HG3 -0.30 -0.08 -0.16 -0.04 1.67 1.09 2dmeA1 ARG 27 HD2 -0.31 -0.03 -0.03 -0.04 3.22 2.81 2dmeA1 ARG 27 HD3 -0.19 -0.00 -0.04 -0.04 3.22 2.94 2dmeA1 LEU 28 H -0.08 0.31 -0.14 -0.55 8.37 7.91 2dmeA1 LEU 28 HA 0.14 0.03 0.38 -0.75 4.35 4.15 2dmeA1 LEU 28 HB2 0.09 -0.08 0.10 -0.04 1.64 1.71 2dmeA1 LEU 28 HB3 0.09 0.22 0.24 -0.04 1.64 2.14 2dmeA1 LEU 28 HG 0.01 0.01 0.19 -0.04 1.64 1.81 2dmeA1 LEU 28 HD13 0.03 -0.03 -0.25 -0.04 0.93 0.63 2dmeA1 LEU 28 HD23 0.03 -0.02 0.02 -0.04 0.89 0.89 2dmeA1 THR 29 H -0.02 0.47 -0.25 -0.55 8.28 7.94 2dmeA1 THR 29 HA 0.01 0.04 0.37 -0.75 4.39 4.05 2dmeA1 THR 29 HB -0.01 0.18 0.16 -0.04 4.32 4.61 2dmeA1 THR 29 HG23 -0.03 -0.04 -0.11 -0.04 1.22 1.00 2dmeA1 ASP 30 H -0.04 0.27 -0.70 -0.55 8.40 7.38 2dmeA1 ASP 30 HA -0.01 0.09 0.74 -0.75 4.63 4.70 2dmeA1 ASP 30 HB2 -0.04 -0.04 0.09 -0.04 2.71 2.68 2dmeA1 ASP 30 HB3 -0.07 0.19 0.16 -0.04 2.70 2.93 2dmeA1 SER 31 H 0.01 0.28 -0.30 -0.55 8.46 7.91 2dmeA1 SER 31 HA 0.07 0.16 0.73 -0.75 4.49 4.69 2dmeA1 SER 31 HB2 0.19 -0.05 0.15 -0.04 3.95 4.20 2dmeA1 SER 31 HB3 0.21 -0.05 0.17 -0.04 3.93 4.22 2dmeA1 ASN 32 H 0.02 0.19 -0.68 -0.55 8.53 7.52 2dmeA1 ASN 32 HA 0.02 0.05 0.20 -0.75 4.76 4.27 2dmeA1 ASN 32 HB2 0.03 0.09 -0.28 -0.04 2.88 2.68 2dmeA1 ASN 32 HB3 0.02 -0.07 0.16 -0.04 2.79 2.86 2dmeA1 ASN 32 HD21 0.01 -0.02 0.03 -0.04 7.03 7.00 2dmeA1 ASN 32 HD22 0.01 -0.02 0.01 -0.04 7.74 7.69 2dmeA1 LEU 33 H 0.05 0.28 -0.67 -0.55 8.37 7.48 2dmeA1 LEU 33 HA 0.03 0.04 0.50 -0.75 4.35 4.17 2dmeA1 LEU 33 HB2 0.07 0.10 0.13 -0.04 1.64 1.90 2dmeA1 LEU 33 HB3 0.05 -0.14 -0.01 -0.04 1.64 1.50 2dmeA1 LEU 33 HG 0.12 0.16 0.03 -0.04 1.64 1.90 2dmeA1 LEU 33 HD13 0.17 -0.03 0.01 -0.04 0.93 1.04 2dmeA1 LEU 33 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 2dmeA1 LYS 34 H 0.01 0.19 0.18 -0.55 8.42 8.25 2dmeA1 LYS 34 HA 0.01 0.15 0.51 -0.75 4.32 4.24 2dmeA1 LYS 34 HB2 0.01 -0.01 0.17 -0.04 1.87 1.99 2dmeA1 LYS 34 HB3 0.01 -0.04 0.22 -0.04 1.79 1.93 2dmeA1 LYS 34 HG2 0.01 -0.03 0.02 -0.04 1.46 1.41 2dmeA1 LYS 34 HG3 0.01 0.14 -0.03 -0.04 1.46 1.54 2dmeA1 LYS 34 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 2dmeA1 LYS 34 HD3 0.00 -0.01 0.06 -0.04 1.68 1.70 2dmeA1 LYS 34 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 2dmeA1 LYS 34 HE3 0.00 -0.02 0.05 -0.04 2.99 2.98 2dmeA1 VAL 35 H 0.02 0.25 -0.93 -0.55 8.24 7.03 2dmeA1 VAL 35 HA 0.01 0.16 0.66 -0.75 4.13 4.20 2dmeA1 VAL 35 HB 0.01 0.02 0.02 -0.04 2.12 2.14 2dmeA1 VAL 35 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 2dmeA1 VAL 35 HG23 0.03 -0.00 -0.14 -0.04 0.95 0.79 2dmeA1 PRO 36 HA 0.01 0.11 0.46 -0.51 4.44 4.52 2dmeA1 PRO 36 HB2 0.01 -0.16 0.06 -0.04 2.28 2.14 2dmeA1 PRO 36 HB3 0.01 0.13 0.13 -0.04 2.02 2.24 2dmeA1 PRO 36 HG2 0.01 -0.14 0.16 -0.04 2.03 2.02 2dmeA1 PRO 36 HG3 0.00 0.12 0.11 -0.04 2.03 2.23 2dmeA1 PRO 36 HD2 0.00 0.11 0.23 -0.04 3.68 3.99 2dmeA1 PRO 36 HD3 0.00 0.26 0.24 -0.04 3.65 4.11 2dmeA1 GLU 37 H 0.01 0.22 0.19 -0.55 8.60 8.47 2dmeA1 GLU 37 HA 0.02 0.13 0.32 -0.75 4.29 4.01 2dmeA1 GLU 37 HB2 0.01 0.08 0.15 -0.04 2.09 2.29 2dmeA1 GLU 37 HB3 0.01 -0.04 0.08 -0.04 1.99 2.00 2dmeA1 GLU 37 HG2 0.02 -0.03 -0.17 -0.04 2.34 2.12 2dmeA1 GLU 37 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 2dmeA1 GLU 38 H 0.01 0.02 -0.55 -0.55 8.60 7.54 2dmeA1 GLU 38 HA 0.02 0.04 0.40 -0.75 4.29 3.99 2dmeA1 GLU 38 HB2 0.01 0.01 0.03 -0.04 2.09 2.11 2dmeA1 GLU 38 HB3 0.01 -0.00 0.05 -0.04 1.99 2.00 2dmeA1 GLU 38 HG2 0.01 -0.13 0.00 -0.04 2.34 2.18 2dmeA1 GLU 38 HG3 0.01 0.06 -0.22 -0.04 2.34 2.15 2dmeA1 LYS 39 H 0.01 0.34 -0.16 -0.55 8.42 8.06 2dmeA1 LYS 39 HA 0.01 0.01 0.32 -0.75 4.32 3.91 2dmeA1 LYS 39 HB2 0.01 -0.03 0.13 -0.04 1.87 1.94 2dmeA1 LYS 39 HB3 0.02 0.13 0.07 -0.04 1.79 1.97 2dmeA1 LYS 39 HG2 0.01 -0.02 -0.06 -0.04 1.46 1.35 2dmeA1 LYS 39 HG3 0.02 -0.02 -0.38 -0.04 1.46 1.05 2dmeA1 LYS 39 HD2 -0.00 -0.07 0.04 -0.04 1.69 1.62 2dmeA1 LYS 39 HD3 -0.01 0.38 0.05 -0.04 1.68 2.06 2dmeA1 LYS 39 HE2 -0.00 0.08 -0.00 -0.04 2.99 3.02 2dmeA1 LYS 39 HE3 0.01 -0.14 0.05 -0.04 2.99 2.86 2dmeA1 ALA 40 H 0.03 0.24 -0.20 -0.55 8.40 7.92 2dmeA1 ALA 40 HA 0.04 0.03 0.32 -0.75 4.34 3.97 2dmeA1 ALA 40 HB3 0.04 0.02 -0.02 -0.04 1.41 1.41 2dmeA1 ALA 41 H 0.03 0.34 -0.21 -0.55 8.40 8.02 2dmeA1 ALA 41 HA 0.04 -0.04 0.38 -0.75 4.34 3.96 2dmeA1 ALA 41 HB3 0.03 0.01 0.13 -0.04 1.41 1.54 2dmeA1 LYS 42 H 0.02 0.69 0.05 -0.55 8.42 8.63 2dmeA1 LYS 42 HA 0.02 -0.07 0.32 -0.75 4.32 3.84 2dmeA1 LYS 42 HB2 0.01 0.17 0.12 -0.04 1.87 2.14 2dmeA1 LYS 42 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.71 2dmeA1 LYS 42 HG2 0.01 -0.06 0.02 -0.04 1.46 1.39 2dmeA1 LYS 42 HG3 0.01 0.08 0.05 -0.04 1.46 1.56 2dmeA1 LYS 42 HD2 0.01 -0.10 -0.11 -0.04 1.69 1.45 2dmeA1 LYS 42 HD3 0.01 0.06 -0.11 -0.04 1.68 1.60 2dmeA1 LYS 42 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2dmeA1 LYS 42 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 2dmeA1 VAL 43 H 0.02 0.56 -0.18 -0.55 8.24 8.09 2dmeA1 VAL 43 HA 0.03 -0.05 0.37 -0.75 4.13 3.72 2dmeA1 VAL 43 HB 0.03 0.15 0.14 -0.04 2.12 2.41 2dmeA1 VAL 43 HG13 0.03 -0.04 -0.13 -0.04 0.97 0.80 2dmeA1 VAL 43 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 2dmeA1 ALA 44 H 0.04 0.68 -0.02 -0.55 8.40 8.56 2dmeA1 ALA 44 HA 0.06 -0.04 0.46 -0.75 4.34 4.06 2dmeA1 ALA 44 HB3 0.05 0.01 0.20 -0.04 1.41 1.63 2dmeA1 THR 45 H 0.04 0.58 0.09 -0.55 8.28 8.44 2dmeA1 THR 45 HA 0.03 -0.06 0.35 -0.75 4.39 3.96 2dmeA1 THR 45 HB 0.03 0.14 0.04 -0.04 4.32 4.49 2dmeA1 THR 45 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 2dmeA1 LYS 46 H 0.04 0.53 -0.66 -0.55 8.42 7.78 2dmeA1 LYS 46 HA 0.05 -0.04 0.50 -0.75 4.32 4.08 2dmeA1 LYS 46 HB2 0.04 0.28 0.22 -0.04 1.87 2.37 2dmeA1 LYS 46 HB3 0.04 -0.13 -0.02 -0.04 1.79 1.64 2dmeA1 LYS 46 HG2 0.03 0.08 0.01 -0.04 1.46 1.54 2dmeA1 LYS 46 HG3 0.03 -0.05 -0.12 -0.04 1.46 1.27 2dmeA1 LYS 46 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 2dmeA1 LYS 46 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.61 2dmeA1 LYS 46 HE2 0.02 0.00 -0.05 -0.04 2.99 2.92 2dmeA1 LYS 46 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 2dmeA1 ILE 47 H 0.06 0.68 0.22 -0.55 8.25 8.65 2dmeA1 ILE 47 HA 0.08 0.13 0.45 -0.75 4.18 4.08 2dmeA1 ILE 47 HB 0.08 0.09 0.20 -0.04 1.89 2.22 2dmeA1 ILE 47 HG12 0.06 0.23 0.19 -0.04 1.49 1.93 2dmeA1 ILE 47 HG13 0.08 -0.09 0.04 -0.04 1.21 1.20 2dmeA1 ILE 47 HG23 0.10 -0.03 -0.05 -0.04 0.93 0.91 2dmeA1 ILE 47 HD13 0.06 -0.04 0.11 -0.04 0.88 0.97 2dmeA1 GLU 48 H 0.08 0.39 -0.38 -0.55 8.60 8.13 2dmeA1 GLU 48 HA 0.17 -0.05 0.52 -0.75 4.29 4.19 2dmeA1 GLU 48 HB2 0.06 0.18 0.10 -0.04 2.09 2.39 2dmeA1 GLU 48 HB3 0.09 -0.09 0.04 -0.04 1.99 1.99 2dmeA1 GLU 48 HG2 0.01 0.12 0.04 -0.04 2.34 2.47 2dmeA1 GLU 48 HG3 0.03 -0.06 0.01 -0.04 2.34 2.28 2dmeA1 LYS 49 H 0.10 0.40 -0.00 -0.55 8.42 8.36 2dmeA1 LYS 49 HA 0.16 -0.04 0.36 -0.75 4.32 4.05 2dmeA1 LYS 49 HB2 0.08 0.09 0.22 -0.04 1.87 2.21 2dmeA1 LYS 49 HB3 0.08 0.05 0.08 -0.04 1.79 1.96 2dmeA1 LYS 49 HG2 0.08 -0.01 -0.00 -0.04 1.46 1.48 2dmeA1 LYS 49 HG3 0.10 -0.05 0.09 -0.04 1.46 1.56 2dmeA1 LYS 49 HD2 0.05 0.03 0.01 -0.04 1.69 1.74 2dmeA1 LYS 49 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.67 2dmeA1 LYS 49 HE2 0.06 -0.02 0.01 -0.04 2.99 3.00 2dmeA1 LYS 49 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 2dmeA1 GLU 50 H 0.13 0.47 -0.55 -0.55 8.60 8.10 2dmeA1 GLU 50 HA 0.12 0.09 0.75 -0.75 4.29 4.49 2dmeA1 GLU 50 HB2 0.09 0.14 0.12 -0.04 2.09 2.40 2dmeA1 GLU 50 HB3 0.07 -0.08 0.11 -0.04 1.99 2.04 2dmeA1 GLU 50 HG2 0.08 0.23 -0.29 -0.04 2.34 2.32 2dmeA1 GLU 50 HG3 0.06 -0.15 -0.29 -0.04 2.34 1.91 2dmeA1 LEU 51 H 0.19 0.64 0.19 -0.55 8.37 8.85 2dmeA1 LEU 51 HA 0.37 0.05 0.51 -0.75 4.35 4.52 2dmeA1 LEU 51 HB2 0.15 0.27 0.23 -0.04 1.64 2.25 2dmeA1 LEU 51 HB3 0.29 -0.13 0.23 -0.04 1.64 2.00 2dmeA1 LEU 51 HG 0.15 -0.06 -0.01 -0.04 1.64 1.68 2dmeA1 LEU 51 HD13 0.22 0.01 -0.02 -0.04 0.93 1.10 2dmeA1 LEU 51 HD23 -0.55 0.03 0.02 -0.04 0.89 0.35 2dmeA1 PHE 52 H 0.51 0.43 0.19 -0.55 8.34 8.92 2dmeA1 PHE 52 HA 0.29 -0.01 0.31 -0.75 4.62 4.45 2dmeA1 PHE 52 HB2 0.13 -0.05 0.09 -0.04 3.15 3.28 2dmeA1 PHE 52 HB3 0.11 0.14 -0.03 -0.04 3.06 3.24 2dmeA1 PHE 52 HD2 -0.12 0.04 -0.13 -0.04 7.28 7.03 2dmeA1 PHE 52 HE2 -0.07 -0.05 -0.13 -0.04 7.38 7.09 2dmeA1 PHE 52 HZ -0.04 -0.01 -0.08 -0.04 7.32 7.14 2dmeA1 SER 53 H 0.24 0.14 -1.11 -0.55 8.46 7.18 2dmeA1 SER 53 HA -0.10 0.05 0.54 -0.75 4.49 4.22 2dmeA1 SER 53 HB2 0.10 0.16 0.10 -0.04 3.95 4.27 2dmeA1 SER 53 HB3 0.13 0.07 0.20 -0.04 3.93 4.29 2dmeA1 PHE 54 H 0.25 0.66 0.20 -0.55 8.34 8.89 2dmeA1 PHE 54 HA -0.06 -0.02 0.36 -0.75 4.62 4.15 2dmeA1 PHE 54 HB2 -0.02 0.01 0.20 -0.04 3.15 3.30 2dmeA1 PHE 54 HB3 -0.01 0.02 0.18 -0.04 3.06 3.20 2dmeA1 PHE 54 HD2 -0.36 -0.02 -0.03 -0.04 7.28 6.84 2dmeA1 PHE 54 HE2 -0.25 -0.03 -0.03 -0.04 7.38 7.04 2dmeA1 PHE 54 HZ -0.15 -0.02 -0.02 -0.04 7.32 7.09 2dmeA1 PHE 55 H 0.31 0.53 -0.44 -0.55 8.34 8.19 2dmeA1 PHE 55 HA -0.17 0.09 0.67 -0.75 4.62 4.45 2dmeA1 PHE 55 HB2 0.26 0.11 0.03 -0.04 3.15 3.51 2dmeA1 PHE 55 HB3 0.12 -0.08 0.01 -0.04 3.06 3.07 2dmeA1 PHE 55 HD2 0.16 0.03 -0.01 -0.04 7.28 7.42 2dmeA1 PHE 55 HE2 0.12 -0.02 -0.07 -0.04 7.38 7.37 2dmeA1 PHE 55 HZ 0.13 0.02 -0.10 -0.04 7.32 7.33 2dmeA1 ARG 56 H -0.02 0.23 -0.27 -0.55 8.46 7.84 2dmeA1 ARG 56 HA -0.47 0.12 0.48 -0.75 4.34 3.72 2dmeA1 ARG 56 HB2 -0.14 0.17 -0.14 -0.04 1.90 1.75 2dmeA1 ARG 56 HB3 -0.11 0.09 0.14 -0.04 1.80 1.88 2dmeA1 ARG 56 HG2 -0.17 -0.09 0.23 -0.04 1.67 1.60 2dmeA1 ARG 56 HG3 -0.18 -0.02 0.12 -0.04 1.67 1.55 2dmeA1 ARG 56 HD2 -0.08 -0.06 0.04 -0.04 3.22 3.09 2dmeA1 ARG 56 HD3 -0.09 0.05 0.02 -0.04 3.22 3.16 2dmeA1 ASP 57 H -0.00 0.17 -0.27 -0.55 8.40 7.75 2dmeA1 ASP 57 HA 0.01 0.05 0.47 -0.75 4.63 4.41 2dmeA1 ASP 57 HB2 0.02 -0.12 0.06 -0.04 2.71 2.63 2dmeA1 ASP 57 HB3 0.00 0.28 -0.21 -0.04 2.70 2.73 2dmeA1 THR 58 H 0.01 0.19 0.04 -0.55 8.28 7.97 2dmeA1 THR 58 HA -0.48 0.22 0.86 -0.75 4.39 4.24 2dmeA1 THR 58 HB -0.21 0.02 0.16 -0.04 4.32 4.25 2dmeA1 THR 58 HG23 -0.36 -0.00 -0.11 -0.04 1.22 0.71 2dmeA1 ASP 59 H 0.02 0.18 -0.34 -0.55 8.40 7.71 2dmeA1 ASP 59 HA 0.01 0.27 0.77 -0.75 4.63 4.93 2dmeA1 ASP 59 HB2 0.03 0.06 -0.01 -0.04 2.71 2.75 2dmeA1 ASP 59 HB3 0.04 -0.06 -0.02 -0.04 2.70 2.62 2dmeA1 ALA 60 H 0.02 0.21 0.12 -0.55 8.40 8.20 2dmeA1 ALA 60 HA 0.03 0.10 0.32 -0.75 4.34 4.04 2dmeA1 ALA 60 HB3 0.02 0.04 0.09 -0.04 1.41 1.51 2dmeA1 LYS 61 H 0.03 0.09 -0.21 -0.55 8.42 7.78 2dmeA1 LYS 61 HA 0.01 0.07 0.33 -0.75 4.32 3.98 2dmeA1 LYS 61 HB2 0.07 -0.05 0.03 -0.04 1.87 1.88 2dmeA1 LYS 61 HB3 0.21 0.10 -0.01 -0.04 1.79 2.04 2dmeA1 LYS 61 HG2 0.07 0.01 0.04 -0.04 1.46 1.53 2dmeA1 LYS 61 HG3 0.07 -0.06 0.03 -0.04 1.46 1.46 2dmeA1 LYS 61 HD2 0.20 0.06 -0.01 -0.04 1.69 1.90 2dmeA1 LYS 61 HD3 0.12 0.03 -0.00 -0.04 1.68 1.80 2dmeA1 LYS 61 HE2 0.06 -0.02 0.01 -0.04 2.99 2.99 2dmeA1 LYS 61 HE3 0.07 -0.02 0.00 -0.04 2.99 3.01 2dmeA1 TYR 62 H -0.12 0.05 -0.23 -0.55 8.29 7.44 2dmeA1 TYR 62 HA -1.33 0.04 0.32 -0.75 4.56 2.84 2dmeA1 TYR 62 HB2 -0.28 0.15 0.17 -0.04 3.06 3.06 2dmeA1 TYR 62 HB3 -0.15 0.13 0.07 -0.04 2.98 2.99 2dmeA1 TYR 62 HD2 -0.03 0.04 -0.17 -0.04 7.15 6.95 2dmeA1 TYR 62 HE2 0.05 -0.05 -0.11 -0.04 6.85 6.70 2dmeA1 LYS 63 H 0.06 0.41 -0.33 -0.55 8.42 8.01 2dmeA1 LYS 63 HA 0.04 -0.01 0.47 -0.75 4.32 4.06 2dmeA1 LYS 63 HB2 0.06 0.16 0.12 -0.04 1.87 2.16 2dmeA1 LYS 63 HB3 0.11 -0.04 -0.00 -0.04 1.79 1.82 2dmeA1 LYS 63 HG2 0.16 -0.02 -0.04 -0.04 1.46 1.52 2dmeA1 LYS 63 HG3 0.26 -0.02 -0.12 -0.04 1.46 1.54 2dmeA1 LYS 63 HD2 0.07 -0.04 -0.20 -0.04 1.69 1.48 2dmeA1 LYS 63 HD3 0.07 0.00 -0.05 -0.04 1.68 1.66 2dmeA1 LYS 63 HE2 0.06 0.01 -0.11 -0.04 2.99 2.91 2dmeA1 LYS 63 HE3 0.04 0.00 -0.07 -0.04 2.99 2.92 2dmeA1 ASN 64 H -0.03 0.63 0.03 -0.55 8.53 8.61 2dmeA1 ASN 64 HA -0.02 -0.02 0.34 -0.75 4.76 4.30 2dmeA1 ASN 64 HB2 -0.00 -0.06 0.04 -0.04 2.88 2.82 2dmeA1 ASN 64 HB3 0.00 0.10 0.16 -0.04 2.79 3.01 2dmeA1 ASN 64 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.94 2dmeA1 ASN 64 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 2dmeA1 LYS 65 H -0.10 0.56 -0.22 -0.55 8.42 8.11 2dmeA1 LYS 65 HA 0.06 0.07 0.44 -0.75 4.32 4.13 2dmeA1 LYS 65 HB2 0.28 -0.02 0.04 -0.04 1.87 2.13 2dmeA1 LYS 65 HB3 -0.07 0.10 0.10 -0.04 1.79 1.88 2dmeA1 LYS 65 HG2 0.40 -0.01 -0.03 -0.04 1.46 1.78 2dmeA1 LYS 65 HG3 0.11 -0.04 -0.26 -0.04 1.46 1.23 2dmeA1 LYS 65 HD2 0.09 0.09 0.05 -0.04 1.69 1.88 2dmeA1 LYS 65 HD3 0.10 -0.07 0.09 -0.04 1.68 1.75 2dmeA1 LYS 65 HE2 0.31 -0.09 -0.01 -0.04 2.99 3.15 2dmeA1 LYS 65 HE3 0.12 0.14 0.00 -0.04 2.99 3.21 2dmeA1 TYR 66 H -0.08 0.43 -0.09 -0.55 8.29 8.01 2dmeA1 TYR 66 HA -0.08 0.03 0.45 -0.75 4.56 4.20 2dmeA1 TYR 66 HB2 -0.30 -0.01 0.13 -0.04 3.06 2.83 2dmeA1 TYR 66 HB3 -0.23 0.09 0.29 -0.04 2.98 3.10 2dmeA1 TYR 66 HD2 -0.04 0.00 0.03 -0.04 7.15 7.11 2dmeA1 TYR 66 HE2 0.01 0.01 -0.03 -0.04 6.85 6.81 2dmeA1 ARG 67 H -0.10 0.82 0.05 -0.55 8.46 8.67 2dmeA1 ARG 67 HA -0.59 -0.02 0.39 -0.75 4.34 3.36 2dmeA1 ARG 67 HB2 -0.15 -0.04 0.09 -0.04 1.90 1.76 2dmeA1 ARG 67 HB3 -0.11 -0.02 0.09 -0.04 1.80 1.72 2dmeA1 ARG 67 HG2 -0.06 0.18 0.08 -0.04 1.67 1.83 2dmeA1 ARG 67 HG3 -0.10 0.05 -0.28 -0.04 1.67 1.30 2dmeA1 ARG 67 HD2 -0.04 -0.05 -0.06 -0.04 3.22 3.03 2dmeA1 ARG 67 HD3 -0.05 -0.05 -0.06 -0.04 3.22 3.03 2dmeA1 SER 68 H -0.07 0.23 -0.95 -0.55 8.46 7.12 2dmeA1 SER 68 HA 0.08 0.04 0.65 -0.75 4.49 4.51 2dmeA1 SER 68 HB2 -0.00 0.21 0.16 -0.04 3.95 4.28 2dmeA1 SER 68 HB3 0.04 0.14 0.13 -0.04 3.93 4.20 2dmeA1 LEU 69 H -0.04 0.45 -0.09 -0.55 8.37 8.14 2dmeA1 LEU 69 HA 0.04 0.15 0.68 -0.75 4.35 4.47 2dmeA1 LEU 69 HB2 0.03 0.07 0.26 -0.04 1.64 1.96 2dmeA1 LEU 69 HB3 0.04 -0.08 -0.01 -0.04 1.64 1.56 2dmeA1 LEU 69 HG 0.05 0.28 0.03 -0.04 1.64 1.96 2dmeA1 LEU 69 HD13 0.07 -0.05 -0.10 -0.04 0.93 0.81 2dmeA1 LEU 69 HD23 0.04 0.00 -0.07 -0.04 0.89 0.81 2dmeA1 MET 70 H -0.13 0.54 0.13 -0.55 8.47 8.46 2dmeA1 MET 70 HA -0.01 0.09 0.51 -0.75 4.52 4.35 2dmeA1 MET 70 HB2 -0.03 -0.01 0.09 -0.04 2.15 2.16 2dmeA1 MET 70 HB3 -0.12 0.04 0.10 -0.04 2.03 2.01 2dmeA1 MET 70 HG2 -0.32 0.04 0.01 -0.04 2.63 2.32 2dmeA1 MET 70 HG3 -0.09 -0.01 -0.32 -0.04 2.56 2.10 2dmeA1 MET 70 HE3 0.05 -0.01 -0.12 -0.04 2.10 1.98 2dmeA1 PHE 71 H 0.06 0.20 -0.55 -0.55 8.34 7.49 2dmeA1 PHE 71 HA -0.07 0.03 0.44 -0.75 4.62 4.28 2dmeA1 PHE 71 HB2 -0.08 0.08 0.19 -0.04 3.15 3.30 2dmeA1 PHE 71 HB3 -0.07 0.05 0.16 -0.04 3.06 3.16 2dmeA1 PHE 71 HD2 -0.03 0.05 0.04 -0.04 7.28 7.29 2dmeA1 PHE 71 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.31 2dmeA1 PHE 71 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 2dmeA1 ASN 72 H -0.07 0.30 -0.41 -0.55 8.53 7.81 2dmeA1 ASN 72 HA -0.57 0.06 0.47 -0.75 4.76 3.96 2dmeA1 ASN 72 HB2 -0.05 0.17 0.09 -0.04 2.88 3.05 2dmeA1 ASN 72 HB3 -0.09 -0.04 0.06 -0.04 2.79 2.69 2dmeA1 ASN 72 HD21 0.13 0.20 0.08 -0.04 7.03 7.39 2dmeA1 ASN 72 HD22 0.18 -0.04 0.03 -0.04 7.74 7.88 2dmeA1 LEU 73 H -0.09 0.13 -0.82 -0.55 8.37 7.05 2dmeA1 LEU 73 HA 0.03 0.04 0.67 -0.75 4.35 4.33 2dmeA1 LEU 73 HB2 -0.01 0.17 0.18 -0.04 1.64 1.93 2dmeA1 LEU 73 HB3 0.02 -0.05 -0.03 -0.04 1.64 1.55 2dmeA1 LEU 73 HG 0.02 0.15 -0.05 -0.04 1.64 1.71 2dmeA1 LEU 73 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 2dmeA1 LEU 73 HD23 0.11 -0.03 -0.11 -0.04 0.89 0.82 2dmeA1 LYS 74 H -0.07 0.34 0.05 -0.55 8.42 8.18 2dmeA1 LYS 74 HA -0.07 0.06 0.46 -0.75 4.32 4.02 2dmeA1 LYS 74 HB2 -0.03 -0.04 0.04 -0.04 1.87 1.80 2dmeA1 LYS 74 HB3 -0.03 -0.04 0.11 -0.04 1.79 1.80 2dmeA1 LYS 74 HG2 -0.04 0.11 0.25 -0.04 1.46 1.73 2dmeA1 LYS 74 HG3 -0.00 -0.01 -0.08 -0.04 1.46 1.33 2dmeA1 LYS 74 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 2dmeA1 LYS 74 HD3 0.14 -0.03 0.04 -0.04 1.68 1.78 2dmeA1 LYS 74 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2dmeA1 LYS 74 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 2dmeA1 ASP 75 H -0.19 0.23 -0.18 -0.55 8.40 7.71 2dmeA1 ASP 75 HA -0.08 -0.00 0.34 -0.75 4.63 4.13 2dmeA1 ASP 75 HB2 -0.49 0.21 0.16 -0.04 2.71 2.56 2dmeA1 ASP 75 HB3 -0.21 -0.05 -0.02 -0.04 2.70 2.38 2dmeA1 PRO 76 HA -0.02 0.19 0.40 -0.51 4.44 4.50 2dmeA1 PRO 76 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.21 2dmeA1 PRO 76 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 2dmeA1 PRO 76 HG2 -0.01 -0.04 0.09 -0.04 2.03 2.03 2dmeA1 PRO 76 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 2dmeA1 PRO 76 HD2 -0.03 0.02 0.23 -0.04 3.68 3.85 2dmeA1 PRO 76 HD3 -0.02 0.17 0.17 -0.04 3.65 3.94 2dmeA1 LYS 77 H -0.03 0.05 -0.13 -0.55 8.42 7.76 2dmeA1 LYS 77 HA -0.00 0.07 0.37 -0.75 4.32 4.00 2dmeA1 LYS 77 HB2 -0.04 -0.03 0.04 -0.04 1.87 1.80 2dmeA1 LYS 77 HB3 -0.01 0.03 0.02 -0.04 1.79 1.78 2dmeA1 LYS 77 HG2 -0.02 -0.05 0.07 -0.04 1.46 1.43 2dmeA1 LYS 77 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 2dmeA1 LYS 77 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.68 2dmeA1 LYS 77 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2dmeA1 LYS 77 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 2dmeA1 LYS 77 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 2dmeA1 ASN 78 H -0.05 0.04 -0.32 -0.55 8.53 7.65 2dmeA1 ASN 78 HA 0.01 -0.02 0.61 -0.75 4.76 4.62 2dmeA1 ASN 78 HB2 -0.06 0.24 0.19 -0.04 2.88 3.21 2dmeA1 ASN 78 HB3 0.01 -0.20 0.16 -0.04 2.79 2.71 2dmeA1 ASN 78 HD21 -0.03 -0.04 0.10 -0.04 7.03 7.02 2dmeA1 ASN 78 HD22 -0.05 -0.08 -0.16 -0.04 7.74 7.42 2dmeA1 ASN 79 H 0.06 0.20 0.23 -0.55 8.53 8.48 2dmeA1 ASN 79 HA 0.35 0.27 0.85 -0.75 4.76 5.48 2dmeA1 ASN 79 HB2 0.20 -0.05 0.18 -0.04 2.88 3.17 2dmeA1 ASN 79 HB3 0.10 0.17 -0.06 -0.04 2.79 2.97 2dmeA1 ASN 79 HD21 0.04 0.20 -0.03 -0.04 7.03 7.20 2dmeA1 ASN 79 HD22 0.03 -0.07 0.07 -0.04 7.74 7.72 2dmeA1 ILE 80 H 0.05 -0.02 0.04 -0.55 8.25 7.76 2dmeA1 ILE 80 HA -0.27 0.28 0.92 -0.75 4.18 4.35 2dmeA1 ILE 80 HB 0.01 0.00 0.05 -0.04 1.89 1.91 2dmeA1 ILE 80 HG12 -0.02 0.12 -0.14 -0.04 1.49 1.41 2dmeA1 ILE 80 HG13 0.01 -0.11 -0.20 -0.04 1.21 0.88 2dmeA1 ILE 80 HG23 -0.02 0.01 -0.05 -0.04 0.93 0.83 2dmeA1 ILE 80 HD13 0.02 0.02 -0.02 -0.04 0.88 0.86 2dmeA1 LEU 81 H 0.02 0.08 0.10 -0.55 8.37 8.02 2dmeA1 LEU 81 HA 0.03 0.06 0.39 -0.75 4.35 4.07 2dmeA1 LEU 81 HB2 0.04 0.10 0.16 -0.04 1.64 1.90 2dmeA1 LEU 81 HB3 0.08 0.03 0.05 -0.04 1.64 1.76 2dmeA1 LEU 81 HG 0.05 -0.05 -0.10 -0.04 1.64 1.51 2dmeA1 LEU 81 HD13 0.10 -0.02 0.04 -0.04 0.93 1.01 2dmeA1 LEU 81 HD23 0.02 0.05 -0.07 -0.04 0.89 0.85 2dmeA1 PHE 82 H 0.22 0.26 -0.17 -0.55 8.34 8.10 2dmeA1 PHE 82 HA -0.00 0.03 0.29 -0.75 4.62 4.18 2dmeA1 PHE 82 HB2 -0.01 -0.03 0.01 -0.04 3.15 3.08 2dmeA1 PHE 82 HB3 -0.01 0.12 0.03 -0.04 3.06 3.16 2dmeA1 PHE 82 HD2 -0.01 -0.01 -0.26 -0.04 7.28 6.97 2dmeA1 PHE 82 HE2 -0.01 0.04 -0.14 -0.04 7.38 7.23 2dmeA1 PHE 82 HZ -0.00 0.06 -0.06 -0.04 7.32 7.28 2dmeA1 LYS 83 H -0.87 0.14 -0.90 -0.55 8.42 6.24 2dmeA1 LYS 83 HA -0.33 0.06 0.60 -0.75 4.32 3.89 2dmeA1 LYS 83 HB2 -0.67 0.09 0.13 -0.04 1.87 1.38 2dmeA1 LYS 83 HB3 -0.31 -0.04 0.01 -0.04 1.79 1.41 2dmeA1 LYS 83 HG2 -0.34 -0.04 -0.01 -0.04 1.46 1.03 2dmeA1 LYS 83 HG3 -1.42 0.06 -0.06 -0.04 1.46 -0.01 2dmeA1 LYS 83 HD2 -0.19 0.01 0.04 -0.04 1.69 1.51 2dmeA1 LYS 83 HD3 -0.11 -0.05 0.03 -0.04 1.68 1.50 2dmeA1 LYS 83 HE2 0.09 0.03 0.04 -0.04 2.99 3.10 2dmeA1 LYS 83 HE3 0.13 0.06 0.03 -0.04 2.99 3.17 2dmeA1 LYS 84 H -0.20 0.57 0.08 -0.55 8.42 8.32 2dmeA1 LYS 84 HA -0.19 0.01 0.46 -0.75 4.32 3.84 2dmeA1 LYS 84 HB2 -0.03 0.13 0.24 -0.04 1.87 2.16 2dmeA1 LYS 84 HB3 -0.17 -0.09 -0.04 -0.04 1.79 1.44 2dmeA1 LYS 84 HG2 0.03 -0.01 -0.03 -0.04 1.46 1.41 2dmeA1 LYS 84 HG3 -0.02 0.06 -0.07 -0.04 1.46 1.39 2dmeA1 LYS 84 HD2 0.09 -0.12 -0.40 -0.04 1.69 1.22 2dmeA1 LYS 84 HD3 0.26 -0.01 -0.05 -0.04 1.68 1.84 2dmeA1 LYS 84 HE2 0.37 -0.03 -0.07 -0.04 2.99 3.22 2dmeA1 LYS 84 HE3 0.87 0.05 -0.07 -0.04 2.99 3.79 2dmeA1 VAL 85 H -0.07 0.49 -0.03 -0.55 8.24 8.08 2dmeA1 VAL 85 HA -0.08 0.34 0.33 -0.75 4.13 3.96 2dmeA1 VAL 85 HB 0.01 0.02 -0.03 -0.04 2.12 2.07 2dmeA1 VAL 85 HG13 0.00 -0.00 -0.22 -0.04 0.97 0.71 2dmeA1 VAL 85 HG23 0.01 0.01 -0.12 -0.04 0.95 0.81 2dmeA1 LEU 86 H -0.04 0.23 -0.36 -0.55 8.37 7.66 2dmeA1 LEU 86 HA -0.01 0.01 0.32 -0.75 4.35 3.92 2dmeA1 LEU 86 HB2 -0.02 0.14 0.25 -0.04 1.64 1.97 2dmeA1 LEU 86 HB3 0.00 -0.03 -0.03 -0.04 1.64 1.54 2dmeA1 LEU 86 HG 0.04 -0.10 -0.03 -0.04 1.64 1.51 2dmeA1 LEU 86 HD13 0.09 -0.07 0.07 -0.04 0.93 0.98 2dmeA1 LEU 86 HD23 0.13 -0.02 0.03 -0.04 0.89 0.99 2dmeA1 LYS 87 H -0.09 0.55 -0.07 -0.55 8.42 8.26 2dmeA1 LYS 87 HA -0.06 -0.02 0.39 -0.75 4.32 3.88 2dmeA1 LYS 87 HB2 -0.14 0.14 0.25 -0.04 1.87 2.08 2dmeA1 LYS 87 HB3 -0.10 -0.08 0.03 -0.04 1.79 1.59 2dmeA1 LYS 87 HG2 -0.09 0.03 0.14 -0.04 1.46 1.50 2dmeA1 LYS 87 HG3 -0.09 -0.06 0.04 -0.04 1.46 1.31 2dmeA1 LYS 87 HD2 -0.05 -0.02 0.06 -0.04 1.69 1.64 2dmeA1 LYS 87 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.59 2dmeA1 LYS 87 HE2 -0.04 0.02 0.02 -0.04 2.99 2.95 2dmeA1 LYS 87 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.91 2dmeA1 GLY 88 H -0.13 0.44 -0.33 -0.55 8.43 7.86 2dmeA1 GLY 88 HA2 -0.10 0.10 0.24 -0.51 4.01 3.74 2dmeA1 GLY 88 HA3 -0.11 0.11 0.80 -0.51 4.01 4.30 2dmeA1 GLU 89 H -0.24 0.09 0.06 -0.55 8.60 7.96 2dmeA1 GLU 89 HA -0.51 0.00 0.32 -0.75 4.29 3.35 2dmeA1 GLU 89 HB2 -0.43 -0.05 0.22 -0.04 2.09 1.79 2dmeA1 GLU 89 HB3 -1.26 -0.03 -0.03 -0.04 1.99 0.63 2dmeA1 GLU 89 HG2 -0.32 0.01 0.05 -0.04 2.34 2.04 2dmeA1 GLU 89 HG3 -0.31 -0.01 0.03 -0.04 2.34 2.01 2dmeA1 VAL 90 H -0.31 0.27 -0.58 -0.55 8.24 7.07 2dmeA1 VAL 90 HA -0.27 0.16 0.86 -0.75 4.13 4.13 2dmeA1 VAL 90 HB -0.09 -0.08 -0.19 -0.04 2.12 1.73 2dmeA1 VAL 90 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.88 2dmeA1 VAL 90 HG23 -0.10 0.00 -0.16 -0.04 0.95 0.65 2dmeA1 THR 91 H -0.01 0.06 0.15 -0.55 8.28 7.93 2dmeA1 THR 91 HA -0.03 0.39 0.85 -0.75 4.39 4.84 2dmeA1 THR 91 HB 0.02 -0.21 0.10 -0.04 4.32 4.18 2dmeA1 THR 91 HG23 -0.04 0.07 -0.01 -0.04 1.22 1.21 2dmeA1 PRO 92 HA 0.04 0.11 0.38 -0.51 4.44 4.45 2dmeA1 PRO 92 HB2 0.04 0.01 -0.00 -0.04 2.28 2.29 2dmeA1 PRO 92 HB3 0.03 0.09 0.15 -0.04 2.02 2.25 2dmeA1 PRO 92 HG2 0.03 0.00 -0.01 -0.04 2.03 2.01 2dmeA1 PRO 92 HG3 0.02 0.10 0.07 -0.04 2.03 2.17 2dmeA1 PRO 92 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 2dmeA1 PRO 92 HD3 -0.00 0.31 0.22 -0.04 3.65 4.13 2dmeA1 ASP 93 H 0.04 -0.02 -0.52 -0.55 8.40 7.35 2dmeA1 ASP 93 HA 0.04 0.24 0.77 -0.75 4.63 4.92 2dmeA1 ASP 93 HB2 0.05 -0.04 0.04 -0.04 2.71 2.72 2dmeA1 ASP 93 HB3 0.04 0.06 0.00 -0.04 2.70 2.76 2dmeA1 HIS 94 H 0.12 0.03 -0.02 -0.55 8.41 8.00 2dmeA1 HIS 94 HA -0.04 0.14 0.52 -0.75 4.63 4.49 2dmeA1 HIS 94 HB2 0.00 0.01 0.13 -0.04 3.26 3.36 2dmeA1 HIS 94 HB3 0.02 0.02 0.06 -0.04 3.20 3.26 2dmeA1 HIS 94 HD2 0.11 0.01 -0.09 -0.04 6.97 6.95 2dmeA1 HIS 94 HE1 0.00 0.03 -0.01 -0.04 7.75 7.72 2dmeA1 LEU 95 H 0.08 0.42 -0.14 -0.55 8.37 8.18 2dmeA1 LEU 95 HA 0.06 0.01 0.28 -0.75 4.35 3.95 2dmeA1 LEU 95 HB2 0.05 0.09 0.03 -0.04 1.64 1.77 2dmeA1 LEU 95 HB3 0.04 0.02 -0.09 -0.04 1.64 1.57 2dmeA1 LEU 95 HG 0.04 0.05 -0.10 -0.04 1.64 1.59 2dmeA1 LEU 95 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.90 2dmeA1 LEU 95 HD23 0.05 0.00 -0.11 -0.04 0.89 0.80 2dmeA1 ILE 96 H -0.04 0.12 -0.92 -0.55 8.25 6.86 2dmeA1 ILE 96 HA -0.00 0.10 0.46 -0.75 4.18 3.99 2dmeA1 ILE 96 HB -0.17 0.08 0.00 -0.04 1.89 1.77 2dmeA1 ILE 96 HG12 0.06 -0.04 -0.04 -0.04 1.49 1.43 2dmeA1 ILE 96 HG13 0.01 -0.07 -0.12 -0.04 1.21 0.99 2dmeA1 ILE 96 HG23 0.05 -0.02 -0.06 -0.04 0.93 0.86 2dmeA1 ILE 96 HD13 0.06 0.01 -0.01 -0.04 0.88 0.90 2dmeA1 ARG 97 H -0.25 0.20 -0.05 -0.55 8.46 7.81 2dmeA1 ARG 97 HA -0.27 0.05 0.42 -0.75 4.34 3.79 2dmeA1 ARG 97 HB2 -0.71 0.04 0.13 -0.04 1.90 1.32 2dmeA1 ARG 97 HB3 -0.33 -0.06 0.08 -0.04 1.80 1.45 2dmeA1 ARG 97 HG2 -0.42 0.00 0.03 -0.04 1.67 1.23 2dmeA1 ARG 97 HG3 -0.37 0.04 0.08 -0.04 1.67 1.38 2dmeA1 ARG 97 HD2 -0.12 -0.00 -0.01 -0.04 3.22 3.05 2dmeA1 ARG 97 HD3 -0.17 -0.04 0.03 -0.04 3.22 3.00 2dmeA1 MET 98 H -0.16 0.27 -0.53 -0.55 8.47 7.50 2dmeA1 MET 98 HA -0.07 -0.10 0.37 -0.75 4.52 3.97 2dmeA1 MET 98 HB2 0.00 0.28 0.07 -0.04 2.15 2.47 2dmeA1 MET 98 HB3 0.03 -0.10 -0.03 -0.04 2.03 1.89 2dmeA1 MET 98 HG2 0.09 -0.05 -0.08 -0.04 2.63 2.54 2dmeA1 MET 98 HG3 -0.00 0.11 -0.17 -0.04 2.56 2.45 2dmeA1 MET 98 HE3 0.26 -0.01 -0.10 -0.04 2.10 2.21 2dmeA1 SER 99 H -0.03 0.03 0.22 -0.55 8.46 8.13 2dmeA1 SER 99 HA -0.00 0.24 0.45 -0.75 4.49 4.42 2dmeA1 SER 99 HB2 -0.01 -0.04 0.18 -0.04 3.95 4.04 2dmeA1 SER 99 HB3 0.00 -0.17 0.12 -0.04 3.93 3.84 2dmeA1 PRO 100 HA 0.05 0.19 0.45 -0.51 4.44 4.62 2dmeA1 PRO 100 HB2 0.05 0.03 0.05 -0.04 2.28 2.36 2dmeA1 PRO 100 HB3 0.05 0.10 0.14 -0.04 2.02 2.27 2dmeA1 PRO 100 HG2 0.02 0.00 0.04 -0.04 2.03 2.06 2dmeA1 PRO 100 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 2dmeA1 PRO 100 HD2 0.01 0.05 0.25 -0.04 3.68 3.95 2dmeA1 PRO 100 HD3 0.02 0.26 0.21 -0.04 3.65 4.11 2dmeA1 GLU 101 H 0.01 0.06 -0.40 -0.55 8.60 7.72 2dmeA1 GLU 101 HA 0.01 0.24 0.74 -0.75 4.29 4.53 2dmeA1 GLU 101 HB2 0.01 0.02 0.01 -0.04 2.09 2.08 2dmeA1 GLU 101 HB3 -0.00 -0.00 -0.02 -0.04 1.99 1.92 2dmeA1 GLU 101 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.33 2dmeA1 GLU 101 HG3 0.00 0.04 0.07 -0.04 2.34 2.40 2dmeA1 GLU 102 H -0.00 0.22 -0.28 -0.55 8.60 7.99 2dmeA1 GLU 102 HA -0.04 0.17 0.75 -0.75 4.29 4.41 2dmeA1 GLU 102 HB2 -0.01 0.07 0.13 -0.04 2.09 2.24 2dmeA1 GLU 102 HB3 -0.04 0.04 -0.04 -0.04 1.99 1.92 2dmeA1 GLU 102 HG2 -0.06 0.04 0.00 -0.04 2.34 2.28 2dmeA1 GLU 102 HG3 -0.03 -0.04 -0.02 -0.04 2.34 2.21 2dmeA1 LEU 103 H 0.01 0.41 -0.03 -0.55 8.37 8.21 2dmeA1 LEU 103 HA 0.03 0.03 0.31 -0.75 4.35 3.97 2dmeA1 LEU 103 HB2 0.02 0.05 0.01 -0.04 1.64 1.67 2dmeA1 LEU 103 HB3 0.01 -0.00 0.06 -0.04 1.64 1.66 2dmeA1 LEU 103 HG 0.03 0.06 -0.00 -0.04 1.64 1.68 2dmeA1 LEU 103 HD13 0.05 0.05 -0.02 -0.04 0.93 0.96 2dmeA1 LEU 103 HD23 0.04 0.01 0.04 -0.04 0.89 0.95 2dmeA1 ALA 104 H -0.00 0.01 -0.99 -0.55 8.40 6.87 2dmeA1 ALA 104 HA -0.02 0.15 0.68 -0.75 4.34 4.40 2dmeA1 ALA 104 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.33 2dmeA1 SER 105 H -0.03 0.16 -0.21 -0.55 8.46 7.84 2dmeA1 SER 105 HA -0.05 0.03 0.32 -0.75 4.49 4.04 2dmeA1 SER 105 HB2 -0.07 -0.01 0.24 -0.04 3.95 4.07 2dmeA1 SER 105 HB3 -0.11 0.07 0.15 -0.04 3.93 4.00 2dmeA1 LYS 106 H -0.04 0.17 -0.57 -0.55 8.42 7.42 2dmeA1 LYS 106 HA 0.01 -0.04 0.20 -0.75 4.32 3.74 2dmeA1 LYS 106 HB2 -0.02 0.16 -0.11 -0.04 1.87 1.87 2dmeA1 LYS 106 HB3 0.01 -0.09 0.16 -0.04 1.79 1.83 2dmeA1 LYS 106 HG2 0.01 -0.19 0.05 -0.04 1.46 1.29 2dmeA1 LYS 106 HG3 -0.00 0.02 -0.15 -0.04 1.46 1.29 2dmeA1 LYS 106 HD2 -0.01 -0.08 -0.02 -0.04 1.69 1.54 2dmeA1 LYS 106 HD3 -0.01 0.12 -0.03 -0.04 1.68 1.72 2dmeA1 LYS 106 HE2 0.00 -0.03 0.04 -0.04 2.99 2.96 2dmeA1 LYS 106 HE3 0.01 -0.14 0.09 -0.04 2.99 2.92 2dmeA1 GLU 107 H -0.19 -0.00 -0.38 -0.55 8.60 7.48 2dmeA1 GLU 107 HA -0.10 0.17 0.70 -0.75 4.29 4.31 2dmeA1 GLU 107 HB2 -0.29 -0.01 -0.02 -0.04 2.09 1.72 2dmeA1 GLU 107 HB3 -0.25 -0.18 -0.10 -0.04 1.99 1.42 2dmeA1 GLU 107 HG2 -0.10 0.04 0.01 -0.04 2.34 2.24 2dmeA1 GLU 107 HG3 -0.12 0.11 -0.07 -0.04 2.34 2.23 2dmeA1 LEU 108 H -0.08 0.12 0.14 -0.55 8.37 8.00 2dmeA1 LEU 108 HA 0.12 0.25 0.85 -0.75 4.35 4.82 2dmeA1 LEU 108 HB2 0.06 0.12 0.03 -0.04 1.64 1.81 2dmeA1 LEU 108 HB3 0.02 -0.14 0.22 -0.04 1.64 1.70 2dmeA1 LEU 108 HG 0.12 0.02 -0.17 -0.04 1.64 1.57 2dmeA1 LEU 108 HD13 0.20 0.01 0.00 -0.04 0.93 1.10 2dmeA1 LEU 108 HD23 0.05 0.01 0.02 -0.04 0.89 0.92 2dmeA1 ALA 109 H -0.02 0.15 0.13 -0.55 8.40 8.11 2dmeA1 ALA 109 HA 0.03 0.13 0.24 -0.75 4.34 3.98 2dmeA1 ALA 109 HB3 -0.02 0.02 0.03 -0.04 1.41 1.39 2dmeA1 ALA 110 H -0.17 -0.11 -0.87 -0.55 8.40 6.70 2dmeA1 ALA 110 HA -0.12 0.03 0.22 -0.75 4.34 3.72 2dmeA1 ALA 110 HB3 -0.41 0.00 -0.11 -0.04 1.41 0.86 2dmeA1 TRP 111 H -0.35 0.41 -0.19 -0.55 7.97 7.29 2dmeA1 TRP 111 HA -0.02 -0.02 0.33 -0.75 4.62 4.16 2dmeA1 TRP 111 HB2 -0.02 0.02 0.13 -0.04 3.23 3.32 2dmeA1 TRP 111 HB3 -0.02 -0.01 0.02 -0.04 3.23 3.18 2dmeA1 TRP 111 HD1 -0.02 -0.06 0.13 -0.04 7.22 7.22 2dmeA1 TRP 111 HE1 -0.03 -0.03 0.01 -0.04 10.20 10.11 2dmeA1 TRP 111 HE3 -0.02 0.03 0.02 -0.04 7.59 7.57 2dmeA1 TRP 111 HZ2 -0.02 -0.05 -0.07 -0.04 7.44 7.26 2dmeA1 TRP 111 HZ3 0.01 -0.04 -0.05 -0.04 7.13 7.01 2dmeA1 TRP 111 HH2 0.02 -0.06 -0.09 -0.04 7.19 7.01 2dmeA1 ARG 112 H 0.20 0.20 -0.19 -0.55 8.46 8.11 2dmeA1 ARG 112 HA 0.07 0.08 0.41 -0.75 4.34 4.15 2dmeA1 ARG 112 HB2 0.09 0.28 0.02 -0.04 1.90 2.24 2dmeA1 ARG 112 HB3 0.09 -0.08 -0.08 -0.04 1.80 1.69 2dmeA1 ARG 112 HG2 0.04 -0.19 -0.20 -0.04 1.67 1.27 2dmeA1 ARG 112 HG3 0.04 -0.01 0.00 -0.04 1.67 1.66 2dmeA1 ARG 112 HD2 0.03 0.08 0.01 -0.04 3.22 3.30 2dmeA1 ARG 112 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.13 2dmeA1 ARG 113 H 0.03 0.20 0.05 -0.55 8.46 8.19 2dmeA1 ARG 113 HA 0.03 0.14 0.67 -0.75 4.34 4.43 2dmeA1 ARG 113 HB2 0.01 0.01 0.17 -0.04 1.90 2.05 2dmeA1 ARG 113 HB3 0.01 -0.00 0.16 -0.04 1.80 1.93 2dmeA1 ARG 113 HG2 0.01 -0.04 0.00 -0.04 1.67 1.59 2dmeA1 ARG 113 HG3 0.01 0.16 -0.07 -0.04 1.67 1.73 2dmeA1 ARG 113 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.21 2dmeA1 ARG 113 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 2dmeA1 ARG 114 H 0.03 0.30 -0.45 -0.55 8.46 7.79 2dmeA1 ARG 114 HA 0.01 0.21 0.87 -0.75 4.34 4.68 2dmeA1 ARG 114 HB2 0.02 -0.02 -0.10 -0.04 1.90 1.76 2dmeA1 ARG 114 HB3 0.02 0.02 -0.03 -0.04 1.80 1.77 2dmeA1 ARG 114 HG2 0.01 -0.00 -0.07 -0.04 1.67 1.57 2dmeA1 ARG 114 HG3 0.01 0.00 0.03 -0.04 1.67 1.67 2dmeA1 ARG 114 HD2 0.01 0.01 -0.05 -0.04 3.22 3.14 2dmeA1 ARG 114 HD3 0.00 0.00 -0.08 -0.04 3.22 3.11 2dmeA1 SER 115 H 0.02 0.14 0.09 -0.55 8.46 8.17 2dmeA1 SER 115 HA 0.01 0.17 0.90 -0.75 4.49 4.81 2dmeA1 SER 115 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 2dmeA1 SER 115 HB3 0.00 0.02 -0.11 -0.04 3.93 3.81 2dmeA1 GLY 116 H 0.01 0.21 -0.02 -0.55 8.43 8.08 2dmeA1 GLY 116 HA2 0.02 0.20 0.95 -0.51 4.01 4.66 2dmeA1 GLY 116 HA3 0.01 0.04 0.33 -0.51 4.01 3.88 2dmeA1 PRO 117 HA 0.00 0.12 0.38 -0.51 4.44 4.43 2dmeA1 PRO 117 HB2 0.00 0.04 -0.01 -0.04 2.28 2.27 2dmeA1 PRO 117 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 2dmeA1 PRO 117 HG2 0.01 -0.05 -0.01 -0.04 2.03 1.93 2dmeA1 PRO 117 HG3 0.00 0.09 -0.01 -0.04 2.03 2.07 2dmeA1 PRO 117 HD2 0.02 0.20 0.03 -0.04 3.68 3.89 2dmeA1 PRO 117 HD3 0.01 0.06 -0.33 -0.04 3.65 3.35 2dmeA1 SER 118 H 0.01 0.01 -0.62 -0.55 8.46 7.31 2dmeA1 SER 118 HA 0.01 0.00 0.19 -0.75 4.49 3.94 2dmeA1 SER 118 HB2 0.01 0.04 -0.12 -0.04 3.95 3.83 2dmeA1 SER 118 HB3 0.00 0.16 0.02 -0.04 3.93 4.07 2dmeA1 SER 119 H 0.01 0.02 -0.27 -0.55 8.46 7.67 2dmeA1 SER 119 HA 0.00 0.12 0.60 -0.75 4.49 4.46 2dmeA1 SER 119 HB2 0.01 -0.02 0.10 -0.04 3.95 3.99 2dmeA1 SER 119 HB3 0.00 0.03 -0.02 -0.04 3.93 3.90 2dmeA1 GLY 120 H 0.01 0.21 0.10 -0.55 8.43 8.20 2dmeA1 GLY 120 HA2 0.01 0.17 0.41 -0.51 4.01 4.09 2dmeA1 GLY 120 HA3 0.01 0.05 0.09 -0.51 4.01 3.64