============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 11 1.040 -2.056 -17.777 -0.341 -99.200 -91.000 TRP6 11 1.020 -3.212 -16.928 -2.214 -99.200 -91.000 TYR 24 0.840 -10.980 -1.925 5.633 -99.200 -91.000 TRP 40 1.040 -5.960 -14.165 -5.092 -99.200 -91.000 TRP6 40 1.020 -7.610 -14.546 -3.450 -99.200 -91.000 TYR 43 0.840 -7.235 -2.746 -7.847 -99.200 -91.000 HIS 47 0.900 -11.837 9.321 1.142 -99.200 -91.000 TYR 58 0.840 -7.108 19.168 -3.497 -99.200 -91.000 PHE 61 1.000 -2.979 6.933 0.061 -99.200 -91.000 TYR 71 0.840 -0.107 -11.855 1.189 -99.200 -91.000 HIS 73 0.900 5.910 -17.895 1.476 -99.200 -91.000 HIS 92 0.900 11.265 8.545 -3.621 -99.200 -91.000 HIS 100 0.900 9.384 -0.319 8.049 -99.200 -91.000 TYR 112 0.840 -6.662 -4.645 9.750 -99.200 -91.000 HIS 129 0.900 4.641 22.397 -2.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmfA9 GLY 1 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.61 2dmfA9 GLY 1 HA3 0.00 -0.04 0.11 -0.51 4.01 3.58 2dmfA9 SER 2 H 0.00 0.08 0.03 -0.55 8.46 8.03 2dmfA9 SER 2 HA -0.00 0.12 0.60 -0.75 4.49 4.46 2dmfA9 SER 2 HB2 0.00 -0.04 0.20 -0.04 3.95 4.07 2dmfA9 SER 2 HB3 0.00 0.04 0.07 -0.04 3.93 4.00 2dmfA9 SER 3 H -0.00 0.33 0.21 -0.55 8.46 8.46 2dmfA9 SER 3 HA 0.00 0.07 0.55 -0.75 4.49 4.36 2dmfA9 SER 3 HB2 -0.01 0.03 0.06 -0.04 3.95 4.00 2dmfA9 SER 3 HB3 -0.00 -0.03 -0.06 -0.04 3.93 3.80 2dmfA9 GLY 4 H 0.01 0.17 0.13 -0.55 8.43 8.20 2dmfA9 GLY 4 HA2 0.01 0.16 0.96 -0.51 4.01 4.63 2dmfA9 GLY 4 HA3 0.01 0.03 0.28 -0.51 4.01 3.82 2dmfA9 SER 5 H 0.02 0.18 0.11 -0.55 8.46 8.22 2dmfA9 SER 5 HA 0.06 0.14 0.83 -0.75 4.49 4.77 2dmfA9 SER 5 HB2 0.06 0.01 -0.05 -0.04 3.95 3.92 2dmfA9 SER 5 HB3 -0.00 0.05 -0.04 -0.04 3.93 3.90 2dmfA9 SER 6 H 0.13 0.29 0.16 -0.55 8.46 8.49 2dmfA9 SER 6 HA 0.07 0.06 0.69 -0.75 4.49 4.56 2dmfA9 SER 6 HB2 0.03 0.02 -0.32 -0.04 3.95 3.64 2dmfA9 SER 6 HB3 0.01 0.02 -0.02 -0.04 3.93 3.90 2dmfA9 GLY 7 H 0.06 0.13 0.10 -0.55 8.43 8.17 2dmfA9 GLY 7 HA2 -0.23 0.26 0.89 -0.51 4.01 4.43 2dmfA9 GLY 7 HA3 0.14 -0.00 0.35 -0.51 4.01 3.99 2dmfA9 GLU 8 H -0.04 0.15 0.17 -0.55 8.60 8.33 2dmfA9 GLU 8 HA -0.08 0.24 0.90 -0.75 4.29 4.60 2dmfA9 GLU 8 HB2 -0.40 0.02 -0.01 -0.04 2.09 1.66 2dmfA9 GLU 8 HB3 -0.09 -0.18 0.06 -0.04 1.99 1.73 2dmfA9 GLU 8 HG2 -0.42 0.06 -0.24 -0.04 2.34 1.71 2dmfA9 GLU 8 HG3 -0.26 0.03 -0.02 -0.04 2.34 2.05 2dmfA9 GLU 9 H 0.00 0.12 0.15 -0.55 8.60 8.33 2dmfA9 GLU 9 HA 0.06 0.22 0.76 -0.75 4.29 4.59 2dmfA9 GLU 9 HB2 0.02 -0.05 0.19 -0.04 2.09 2.21 2dmfA9 GLU 9 HB3 0.03 0.05 0.01 -0.04 1.99 2.04 2dmfA9 GLU 9 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 2dmfA9 GLU 9 HG3 0.03 0.05 -0.00 -0.04 2.34 2.38 2dmfA9 ASP 10 H 0.04 0.07 0.08 -0.55 8.40 8.05 2dmfA9 ASP 10 HA 0.06 0.20 0.60 -0.75 4.63 4.74 2dmfA9 ASP 10 HB2 0.04 -0.02 0.13 -0.04 2.71 2.82 2dmfA9 ASP 10 HB3 0.06 0.02 0.19 -0.04 2.70 2.93 2dmfA9 TRP 11 H 0.21 0.38 -0.95 -0.55 7.97 7.06 2dmfA9 TRP 11 HA -0.06 0.18 0.84 -0.75 4.62 4.84 2dmfA9 TRP 11 HB2 -0.08 -0.10 -0.11 -0.04 3.23 2.91 2dmfA9 TRP 11 HB3 -0.14 0.02 0.07 -0.04 3.23 3.14 2dmfA9 TRP 11 HD1 -0.05 0.02 0.15 -0.04 7.22 7.30 2dmfA9 TRP 11 HE1 0.03 0.64 -0.02 -0.04 10.20 10.81 2dmfA9 TRP 11 HE3 -0.34 -0.05 0.06 -0.04 7.59 7.21 2dmfA9 TRP 11 HZ2 -0.28 0.18 -0.03 -0.04 7.44 7.26 2dmfA9 TRP 11 HZ3 -1.00 0.02 0.00 -0.04 7.13 6.11 2dmfA9 TRP 11 HH2 -1.06 0.06 0.00 -0.04 7.19 6.16 2dmfA9 VAL 12 H 0.03 0.30 0.18 -0.55 8.24 8.20 2dmfA9 VAL 12 HA -0.08 0.12 0.56 -0.75 4.13 3.97 2dmfA9 VAL 12 HB -0.07 -0.04 0.11 -0.04 2.12 2.08 2dmfA9 VAL 12 HG13 -0.02 0.05 0.03 -0.04 0.97 0.99 2dmfA9 VAL 12 HG23 -0.07 0.02 -0.09 -0.04 0.95 0.77 2dmfA9 LEU 13 H -0.77 0.11 -0.15 -0.55 8.37 7.01 2dmfA9 LEU 13 HA -0.47 -0.02 0.32 -0.75 4.35 3.43 2dmfA9 LEU 13 HB2 -1.11 0.03 -0.04 -0.04 1.64 0.47 2dmfA9 LEU 13 HB3 -3.34 0.04 0.02 -0.04 1.64 -1.68 2dmfA9 LEU 13 HG -1.55 0.11 -0.06 -0.04 1.64 0.09 2dmfA9 LEU 13 HD13 -2.40 -0.01 -0.39 -0.04 0.93 -1.91 2dmfA9 LEU 13 HD23 -0.92 -0.03 0.00 -0.04 0.89 -0.09 2dmfA9 PRO 14 HA -0.31 0.09 0.37 -0.51 4.44 4.07 2dmfA9 PRO 14 HB2 0.01 0.07 -0.07 -0.04 2.28 2.26 2dmfA9 PRO 14 HB3 -0.33 0.03 0.04 -0.04 2.02 1.73 2dmfA9 PRO 14 HG2 -0.08 0.24 0.07 -0.04 2.03 2.22 2dmfA9 PRO 14 HG3 0.16 0.02 0.04 -0.04 2.03 2.21 2dmfA9 PRO 14 HD2 -0.72 -0.11 -0.79 -0.04 3.68 2.02 2dmfA9 PRO 14 HD3 -2.20 0.14 -0.02 -0.04 3.65 1.54 2dmfA9 SER 15 H -0.19 0.25 -0.27 -0.55 8.46 7.71 2dmfA9 SER 15 HA -0.03 0.07 0.37 -0.75 4.49 4.14 2dmfA9 SER 15 HB2 -0.07 -0.01 0.18 -0.04 3.95 4.01 2dmfA9 SER 15 HB3 -0.04 -0.00 0.04 -0.04 3.93 3.89 2dmfA9 GLU 16 H -0.12 0.61 -0.05 -0.55 8.60 8.50 2dmfA9 GLU 16 HA -0.06 0.02 0.37 -0.75 4.29 3.87 2dmfA9 GLU 16 HB2 -0.07 0.12 0.15 -0.04 2.09 2.25 2dmfA9 GLU 16 HB3 -0.06 0.04 0.06 -0.04 1.99 1.98 2dmfA9 GLU 16 HG2 0.00 -0.11 0.00 -0.04 2.34 2.20 2dmfA9 GLU 16 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.22 2dmfA9 VAL 17 H -0.09 0.41 -0.27 -0.55 8.24 7.74 2dmfA9 VAL 17 HA 0.03 -0.07 0.32 -0.75 4.13 3.66 2dmfA9 VAL 17 HB 0.10 0.22 0.12 -0.04 2.12 2.51 2dmfA9 VAL 17 HG13 0.10 -0.02 -0.12 -0.04 0.97 0.89 2dmfA9 VAL 17 HG23 0.01 -0.02 0.05 -0.04 0.95 0.95 2dmfA9 GLU 18 H 0.01 0.49 -0.32 -0.55 8.60 8.24 2dmfA9 GLU 18 HA 0.02 -0.01 0.32 -0.75 4.29 3.87 2dmfA9 GLU 18 HB2 -0.00 0.22 0.16 -0.04 2.09 2.42 2dmfA9 GLU 18 HB3 0.01 -0.07 0.02 -0.04 1.99 1.91 2dmfA9 GLU 18 HG2 0.05 -0.06 0.05 -0.04 2.34 2.33 2dmfA9 GLU 18 HG3 0.02 0.19 0.13 -0.04 2.34 2.65 2dmfA9 VAL 19 H -0.02 0.43 -0.25 -0.55 8.24 7.85 2dmfA9 VAL 19 HA -0.04 0.05 0.47 -0.75 4.13 3.86 2dmfA9 VAL 19 HB -0.05 0.08 0.17 -0.04 2.12 2.28 2dmfA9 VAL 19 HG13 -0.10 -0.03 -0.07 -0.04 0.97 0.73 2dmfA9 VAL 19 HG23 -0.06 0.01 0.03 -0.04 0.95 0.90 2dmfA9 LEU 20 H 0.02 0.42 -0.01 -0.55 8.37 8.26 2dmfA9 LEU 20 HA 0.00 -0.04 0.38 -0.75 4.35 3.94 2dmfA9 LEU 20 HB2 0.09 0.13 0.15 -0.04 1.64 1.97 2dmfA9 LEU 20 HB3 0.25 0.01 -0.05 -0.04 1.64 1.80 2dmfA9 LEU 20 HG 0.12 0.05 -0.04 -0.04 1.64 1.73 2dmfA9 LEU 20 HD13 0.09 -0.02 -0.11 -0.04 0.93 0.85 2dmfA9 LEU 20 HD23 0.46 -0.02 -0.04 -0.04 0.89 1.25 2dmfA9 GLU 21 H 0.04 0.68 -0.08 -0.55 8.60 8.69 2dmfA9 GLU 21 HA 0.04 0.09 0.11 -0.75 4.29 3.78 2dmfA9 GLU 21 HB2 0.02 0.14 0.01 -0.04 2.09 2.22 2dmfA9 GLU 21 HB3 0.01 -0.02 -0.05 -0.04 1.99 1.89 2dmfA9 GLU 21 HG2 0.02 0.05 0.03 -0.04 2.34 2.39 2dmfA9 GLU 21 HG3 0.03 -0.05 -0.03 -0.04 2.34 2.26 2dmfA9 SER 22 H -0.03 0.27 -0.94 -0.55 8.46 7.22 2dmfA9 SER 22 HA -0.03 0.02 0.53 -0.75 4.49 4.26 2dmfA9 SER 22 HB2 -0.06 0.17 0.17 -0.04 3.95 4.19 2dmfA9 SER 22 HB3 -0.04 -0.11 0.09 -0.04 3.93 3.83 2dmfA9 ILE 23 H -0.14 0.44 0.12 -0.55 8.25 8.11 2dmfA9 ILE 23 HA -0.17 0.10 0.73 -0.75 4.18 4.09 2dmfA9 ILE 23 HB -0.74 -0.06 0.20 -0.04 1.89 1.26 2dmfA9 ILE 23 HG12 -0.16 -0.02 0.00 -0.04 1.49 1.28 2dmfA9 ILE 23 HG13 -0.15 0.08 0.00 -0.04 1.21 1.10 2dmfA9 ILE 23 HG23 -0.60 -0.02 -0.10 -0.04 0.93 0.18 2dmfA9 ILE 23 HD13 -0.11 -0.03 -0.05 -0.04 0.88 0.65 2dmfA9 TYR 24 H -0.26 0.53 0.09 -0.55 8.29 8.10 2dmfA9 TYR 24 HA 0.01 0.11 0.76 -0.75 4.56 4.69 2dmfA9 TYR 24 HB2 0.02 0.05 0.00 -0.04 3.06 3.09 2dmfA9 TYR 24 HB3 0.01 -0.10 0.05 -0.04 2.98 2.90 2dmfA9 TYR 24 HD2 0.03 0.01 -0.08 -0.04 7.15 7.07 2dmfA9 TYR 24 HE2 0.05 -0.01 -0.05 -0.04 6.85 6.80 2dmfA9 LEU 25 H 0.02 0.27 -0.77 -0.55 8.37 7.34 2dmfA9 LEU 25 HA 0.03 0.10 0.41 -0.75 4.35 4.14 2dmfA9 LEU 25 HB2 0.01 -0.08 -0.02 -0.04 1.64 1.52 2dmfA9 LEU 25 HB3 0.00 0.25 0.18 -0.04 1.64 2.04 2dmfA9 LEU 25 HG 0.02 -0.31 0.04 -0.04 1.64 1.35 2dmfA9 LEU 25 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 2dmfA9 LEU 25 HD23 -0.02 0.09 -0.06 -0.04 0.89 0.86 2dmfA9 ASP 26 H 0.05 -0.05 -0.26 -0.55 8.40 7.60 2dmfA9 ASP 26 HA 0.03 0.25 0.84 -0.75 4.63 5.00 2dmfA9 ASP 26 HB2 0.02 -0.03 -0.01 -0.04 2.71 2.66 2dmfA9 ASP 26 HB3 0.03 -0.04 -0.00 -0.04 2.70 2.65 2dmfA9 GLU 27 H 0.07 -0.03 -0.02 -0.55 8.60 8.08 2dmfA9 GLU 27 HA 0.03 0.02 0.33 -0.75 4.29 3.92 2dmfA9 GLU 27 HB2 0.20 -0.08 0.12 -0.04 2.09 2.29 2dmfA9 GLU 27 HB3 0.03 0.01 0.01 -0.04 1.99 1.99 2dmfA9 GLU 27 HG2 0.05 -0.05 0.10 -0.04 2.34 2.41 2dmfA9 GLU 27 HG3 0.13 0.03 0.07 -0.04 2.34 2.53 2dmfA9 LEU 28 H 0.11 0.34 -0.52 -0.55 8.37 7.75 2dmfA9 LEU 28 HA 0.01 0.10 1.10 -0.75 4.35 4.81 2dmfA9 LEU 28 HB2 -0.09 -0.10 0.02 -0.04 1.64 1.43 2dmfA9 LEU 28 HB3 0.11 -0.06 0.02 -0.04 1.64 1.67 2dmfA9 LEU 28 HG 0.00 0.29 -0.04 -0.04 1.64 1.85 2dmfA9 LEU 28 HD13 -0.02 -0.06 -0.14 -0.04 0.93 0.67 2dmfA9 LEU 28 HD23 0.07 -0.05 -0.47 -0.04 0.89 0.40 2dmfA9 GLN 29 H 0.07 0.41 0.20 -0.55 8.47 8.61 2dmfA9 GLN 29 HA 0.05 0.24 0.90 -0.75 4.36 4.80 2dmfA9 GLN 29 HB2 0.26 -0.10 0.07 -0.04 2.15 2.34 2dmfA9 GLN 29 HB3 0.21 0.01 -0.08 -0.04 2.02 2.11 2dmfA9 GLN 29 HG2 0.07 -0.05 -0.05 -0.04 2.40 2.32 2dmfA9 GLN 29 HG3 0.05 0.09 -0.01 -0.04 2.39 2.48 2dmfA9 GLN 29 HE21 0.02 -0.05 -0.08 -0.04 6.97 6.81 2dmfA9 GLN 29 HE22 0.01 -0.01 -0.12 -0.04 7.69 7.53 2dmfA9 VAL 30 H 0.01 0.25 0.19 -0.55 8.24 8.13 2dmfA9 VAL 30 HA -0.09 0.15 1.01 -0.75 4.13 4.45 2dmfA9 VAL 30 HB -0.04 0.02 0.11 -0.04 2.12 2.17 2dmfA9 VAL 30 HG13 -0.09 -0.01 -0.17 -0.04 0.97 0.66 2dmfA9 VAL 30 HG23 0.01 0.01 -0.24 -0.04 0.95 0.70 2dmfA9 ILE 31 H -0.16 0.54 0.15 -0.55 8.25 8.23 2dmfA9 ILE 31 HA -0.13 0.16 0.93 -0.75 4.18 4.38 2dmfA9 ILE 31 HB -0.07 0.04 0.21 -0.04 1.89 2.03 2dmfA9 ILE 31 HG12 0.09 -0.07 -0.48 -0.04 1.49 0.99 2dmfA9 ILE 31 HG13 0.26 -0.06 -0.14 -0.04 1.21 1.24 2dmfA9 ILE 31 HG23 -0.02 -0.00 -0.16 -0.04 0.93 0.71 2dmfA9 ILE 31 HD13 0.02 0.07 -0.04 -0.04 0.88 0.90 2dmfA9 LYS 32 H -0.40 0.18 0.02 -0.55 8.42 7.67 2dmfA9 LYS 32 HA -0.97 0.08 0.78 -0.75 4.32 3.46 2dmfA9 LYS 32 HB2 -1.87 0.02 -0.04 -0.04 1.87 -0.06 2dmfA9 LYS 32 HB3 -2.44 -0.04 -0.02 -0.04 1.79 -0.75 2dmfA9 LYS 32 HG2 -0.62 -0.00 0.01 -0.04 1.46 0.81 2dmfA9 LYS 32 HG3 -0.47 0.05 0.10 -0.04 1.46 1.10 2dmfA9 LYS 32 HD2 -0.26 0.01 -0.04 -0.04 1.69 1.35 2dmfA9 LYS 32 HD3 -0.49 -0.01 -0.10 -0.04 1.68 1.04 2dmfA9 LYS 32 HE2 -0.76 -0.03 -0.05 -0.04 2.99 2.11 2dmfA9 LYS 32 HE3 -0.32 0.02 -0.04 -0.04 2.99 2.60 2dmfA9 GLY 33 H -0.29 0.31 -0.03 -0.55 8.43 7.87 2dmfA9 GLY 33 HA2 0.02 -0.04 0.31 -0.51 4.01 3.80 2dmfA9 GLY 33 HA3 -0.08 0.03 0.42 -0.51 4.01 3.87 2dmfA9 ASN 34 H 0.04 0.03 -0.10 -0.55 8.53 7.95 2dmfA9 ASN 34 HA 0.01 0.03 0.41 -0.75 4.76 4.45 2dmfA9 ASN 34 HB2 -0.02 0.29 -0.31 -0.04 2.88 2.80 2dmfA9 ASN 34 HB3 0.02 -0.04 -0.07 -0.04 2.79 2.66 2dmfA9 ASN 34 HD21 -0.00 0.12 -0.00 -0.04 7.03 7.11 2dmfA9 ASN 34 HD22 0.01 -0.04 -0.04 -0.04 7.74 7.63 2dmfA9 GLY 35 H 0.02 0.23 0.12 -0.55 8.43 8.25 2dmfA9 GLY 35 HA2 0.02 0.07 0.30 -0.51 4.01 3.90 2dmfA9 GLY 35 HA3 0.04 0.16 0.98 -0.51 4.01 4.68 2dmfA9 ARG 36 H 0.03 0.13 0.18 -0.55 8.46 8.25 2dmfA9 ARG 36 HA 0.02 0.24 0.78 -0.75 4.34 4.62 2dmfA9 ARG 36 HB2 0.02 -0.05 0.20 -0.04 1.90 2.03 2dmfA9 ARG 36 HB3 0.02 0.06 0.01 -0.04 1.80 1.84 2dmfA9 ARG 36 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 2dmfA9 ARG 36 HG3 0.01 0.06 0.04 -0.04 1.67 1.75 2dmfA9 ARG 36 HD2 0.02 -0.03 0.02 -0.04 3.22 3.19 2dmfA9 ARG 36 HD3 0.01 0.04 -0.02 -0.04 3.22 3.22 2dmfA9 THR 37 H 0.04 0.06 0.11 -0.55 8.28 7.94 2dmfA9 THR 37 HA 0.03 0.18 0.49 -0.75 4.39 4.34 2dmfA9 THR 37 HB 0.03 0.02 0.15 -0.04 4.32 4.49 2dmfA9 THR 37 HG23 0.03 -0.00 0.05 -0.04 1.22 1.26 2dmfA9 SER 38 H 0.06 -0.02 -1.24 -0.55 8.46 6.71 2dmfA9 SER 38 HA 0.08 -0.24 0.10 -0.75 4.49 3.68 2dmfA9 SER 38 HB2 0.12 -0.13 0.25 -0.04 3.95 4.16 2dmfA9 SER 38 HB3 0.06 0.20 0.04 -0.04 3.93 4.19 2dmfA9 PRO 39 HA 0.32 0.15 0.35 -0.51 4.44 4.76 2dmfA9 PRO 39 HB2 0.15 0.09 -0.16 -0.04 2.28 2.33 2dmfA9 PRO 39 HB3 0.14 -0.12 -0.01 -0.04 2.02 2.00 2dmfA9 PRO 39 HG2 0.09 0.15 -0.04 -0.04 2.03 2.19 2dmfA9 PRO 39 HG3 0.09 -0.07 -0.02 -0.04 2.03 1.98 2dmfA9 PRO 39 HD2 0.08 0.18 -0.18 -0.04 3.68 3.73 2dmfA9 PRO 39 HD3 0.09 -0.18 -0.45 -0.04 3.65 3.07 2dmfA9 TRP 40 H 0.41 0.66 0.24 -0.55 7.97 8.73 2dmfA9 TRP 40 HA -0.00 0.24 1.06 -0.75 4.62 5.16 2dmfA9 TRP 40 HB2 -0.08 0.01 0.21 -0.04 3.23 3.33 2dmfA9 TRP 40 HB3 -0.12 -0.03 -0.05 -0.04 3.23 2.99 2dmfA9 TRP 40 HD1 0.20 0.02 -0.39 -0.04 7.22 7.01 2dmfA9 TRP 40 HE1 0.29 0.10 -0.03 -0.04 10.20 10.52 2dmfA9 TRP 40 HE3 -0.19 0.00 -0.12 -0.04 7.59 7.24 2dmfA9 TRP 40 HZ2 0.24 -0.00 -0.07 -0.04 7.44 7.56 2dmfA9 TRP 40 HZ3 -0.12 0.01 -0.05 -0.04 7.13 6.93 2dmfA9 TRP 40 HH2 0.03 0.01 -0.04 -0.04 7.19 7.15 2dmfA9 GLU 41 H -0.02 0.70 0.23 -0.55 8.60 8.96 2dmfA9 GLU 41 HA -0.10 0.02 0.88 -0.75 4.29 4.34 2dmfA9 GLU 41 HB2 0.01 -0.00 -0.01 -0.04 2.09 2.05 2dmfA9 GLU 41 HB3 -0.10 0.00 0.06 -0.04 1.99 1.91 2dmfA9 GLU 41 HG2 -0.34 0.02 -0.21 -0.04 2.34 1.77 2dmfA9 GLU 41 HG3 -0.05 -0.04 -0.07 -0.04 2.34 2.14 2dmfA9 ILE 42 H -0.29 0.71 0.40 -0.55 8.25 8.52 2dmfA9 ILE 42 HA -0.41 0.26 1.11 -0.75 4.18 4.39 2dmfA9 ILE 42 HB -0.13 0.02 0.15 -0.04 1.89 1.89 2dmfA9 ILE 42 HG12 -0.05 0.01 -0.02 -0.04 1.49 1.39 2dmfA9 ILE 42 HG13 -0.07 -0.08 -0.59 -0.04 1.21 0.43 2dmfA9 ILE 42 HG23 -0.07 0.03 -0.03 -0.04 0.93 0.82 2dmfA9 ILE 42 HD13 -0.03 -0.03 -0.07 -0.04 0.88 0.71 2dmfA9 TYR 43 H -0.16 0.73 0.38 -0.55 8.29 8.69 2dmfA9 TYR 43 HA -0.03 0.24 0.97 -0.75 4.56 4.99 2dmfA9 TYR 43 HB2 -0.03 -0.02 -0.03 -0.04 3.06 2.94 2dmfA9 TYR 43 HB3 -0.03 -0.00 0.01 -0.04 2.98 2.92 2dmfA9 TYR 43 HD2 -0.01 0.00 -0.13 -0.04 7.15 6.97 2dmfA9 TYR 43 HE2 -0.01 0.00 -0.19 -0.04 6.85 6.62 2dmfA9 ILE 44 H 0.05 0.27 0.12 -0.55 8.25 8.14 2dmfA9 ILE 44 HA -0.03 0.27 0.68 -0.75 4.18 4.35 2dmfA9 ILE 44 HB -0.10 0.09 -0.19 -0.04 1.89 1.65 2dmfA9 ILE 44 HG12 -0.20 -0.02 -0.23 -0.04 1.49 1.00 2dmfA9 ILE 44 HG13 -0.14 0.18 -0.06 -0.04 1.21 1.15 2dmfA9 ILE 44 HG23 -0.13 0.00 -0.09 -0.04 0.93 0.68 2dmfA9 ILE 44 HD13 -0.44 -0.03 -0.13 -0.04 0.88 0.25 2dmfA9 THR 45 H -0.09 0.42 0.18 -0.55 8.28 8.24 2dmfA9 THR 45 HA -0.28 0.13 0.99 -0.75 4.39 4.48 2dmfA9 THR 45 HB 0.00 0.04 0.13 -0.04 4.32 4.44 2dmfA9 THR 45 HG23 -0.18 0.02 -0.18 -0.04 1.22 0.84 2dmfA9 LEU 46 H -0.58 0.22 0.18 -0.55 8.37 7.65 2dmfA9 LEU 46 HA -0.06 0.16 0.79 -0.75 4.35 4.48 2dmfA9 LEU 46 HB2 -0.69 -0.01 0.08 -0.04 1.64 0.97 2dmfA9 LEU 46 HB3 -0.05 0.06 -0.01 -0.04 1.64 1.60 2dmfA9 LEU 46 HG -0.10 0.02 -0.06 -0.04 1.64 1.46 2dmfA9 LEU 46 HD13 -0.30 -0.00 -0.22 -0.04 0.93 0.37 2dmfA9 LEU 46 HD23 0.10 0.09 -0.39 -0.04 0.89 0.65 2dmfA9 HIS 47 H 0.10 0.19 0.20 -0.55 8.41 8.35 2dmfA9 HIS 47 HA -0.00 0.24 0.93 -0.75 4.63 5.04 2dmfA9 HIS 47 HB2 -0.01 -0.06 0.07 -0.04 3.26 3.23 2dmfA9 HIS 47 HB3 0.01 0.07 0.05 -0.04 3.20 3.28 2dmfA9 HIS 47 HD2 0.01 0.03 0.01 -0.04 6.97 6.97 2dmfA9 HIS 47 HE1 -0.04 -0.02 -0.13 -0.04 7.75 7.51 2dmfA9 PRO 48 HA 0.07 0.06 0.35 -0.51 4.44 4.41 2dmfA9 PRO 48 HB2 0.06 0.04 -0.03 -0.04 2.28 2.32 2dmfA9 PRO 48 HB3 0.06 0.07 -0.01 -0.04 2.02 2.10 2dmfA9 PRO 48 HG2 0.09 -0.04 -0.03 -0.04 2.03 2.01 2dmfA9 PRO 48 HG3 0.07 0.08 0.08 -0.04 2.03 2.22 2dmfA9 PRO 48 HD2 0.10 0.09 0.26 -0.04 3.68 4.09 2dmfA9 PRO 48 HD3 0.02 0.23 0.19 -0.04 3.65 4.05 2dmfA9 ALA 49 H 0.05 0.16 0.17 -0.55 8.40 8.23 2dmfA9 ALA 49 HA 0.04 0.09 0.53 -0.75 4.34 4.25 2dmfA9 ALA 49 HB3 0.03 0.01 0.19 -0.04 1.41 1.61 2dmfA9 THR 50 H 0.04 0.38 0.33 -0.55 8.28 8.48 2dmfA9 THR 50 HA 0.03 0.16 0.80 -0.75 4.39 4.63 2dmfA9 THR 50 HB 0.04 -0.32 0.09 -0.04 4.32 4.10 2dmfA9 THR 50 HG23 0.06 0.04 -0.32 -0.04 1.22 0.96 2dmfA9 ALA 51 H 0.02 -0.05 0.19 -0.55 8.40 8.02 2dmfA9 ALA 51 HA 0.01 0.27 0.89 -0.75 4.34 4.77 2dmfA9 ALA 51 HB3 0.01 0.03 0.00 -0.04 1.41 1.41 2dmfA9 GLU 52 H 0.02 0.00 0.18 -0.55 8.60 8.25 2dmfA9 GLU 52 HA 0.01 0.25 0.93 -0.75 4.29 4.72 2dmfA9 GLU 52 HB2 0.01 0.03 0.23 -0.04 2.09 2.32 2dmfA9 GLU 52 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 2dmfA9 GLU 52 HG2 0.01 -0.08 0.08 -0.04 2.34 2.31 2dmfA9 GLU 52 HG3 0.02 0.05 -0.07 -0.04 2.34 2.30 2dmfA9 ASP 53 H 0.03 0.09 -0.33 -0.55 8.40 7.64 2dmfA9 ASP 53 HA 0.04 0.30 0.85 -0.75 4.63 5.07 2dmfA9 ASP 53 HB2 0.06 -0.06 0.03 -0.04 2.71 2.71 2dmfA9 ASP 53 HB3 0.09 0.07 0.19 -0.04 2.70 3.02 2dmfA9 GLN 54 H 0.01 0.05 -0.46 -0.55 8.47 7.53 2dmfA9 GLN 54 HA -0.03 0.23 0.62 -0.75 4.36 4.43 2dmfA9 GLN 54 HB2 -0.01 -0.06 0.02 -0.04 2.15 2.06 2dmfA9 GLN 54 HB3 -0.03 0.05 -0.05 -0.04 2.02 1.95 2dmfA9 GLN 54 HG2 -0.03 0.02 -0.24 -0.04 2.40 2.11 2dmfA9 GLN 54 HG3 -0.01 0.05 -0.12 -0.04 2.39 2.27 2dmfA9 GLN 54 HE21 -0.05 0.01 -0.07 -0.04 6.97 6.82 2dmfA9 GLN 54 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 2dmfA9 ASP 55 H 0.01 0.02 -0.03 -0.55 8.40 7.85 2dmfA9 ASP 55 HA 0.01 0.11 0.42 -0.75 4.63 4.42 2dmfA9 ASP 55 HB2 0.01 0.00 0.07 -0.04 2.71 2.75 2dmfA9 ASP 55 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 2dmfA9 SER 56 H 0.03 0.04 -0.21 -0.55 8.46 7.78 2dmfA9 SER 56 HA 0.04 0.20 0.89 -0.75 4.49 4.86 2dmfA9 SER 56 HB2 0.02 -0.06 -0.05 -0.04 3.95 3.82 2dmfA9 SER 56 HB3 0.03 -0.02 0.07 -0.04 3.93 3.98 2dmfA9 GLN 57 H 0.07 0.18 0.01 -0.55 8.47 8.19 2dmfA9 GLN 57 HA 0.12 0.17 0.74 -0.75 4.36 4.63 2dmfA9 GLN 57 HB2 0.07 -0.00 -0.07 -0.04 2.15 2.11 2dmfA9 GLN 57 HB3 0.15 0.10 -0.09 -0.04 2.02 2.15 2dmfA9 GLN 57 HG2 0.06 -0.06 0.04 -0.04 2.40 2.40 2dmfA9 GLN 57 HG3 0.03 0.01 -0.23 -0.04 2.39 2.16 2dmfA9 GLN 57 HE21 -0.01 0.01 -0.13 -0.04 6.97 6.80 2dmfA9 GLN 57 HE22 0.08 -0.01 -0.08 -0.04 7.69 7.64 2dmfA9 TYR 58 H 0.14 0.12 0.09 -0.55 8.29 8.09 2dmfA9 TYR 58 HA 0.01 0.20 0.89 -0.75 4.56 4.91 2dmfA9 TYR 58 HB2 0.02 0.04 -0.09 -0.04 3.06 2.99 2dmfA9 TYR 58 HB3 0.02 -0.04 0.12 -0.04 2.98 3.04 2dmfA9 TYR 58 HD2 0.01 0.03 0.02 -0.04 7.15 7.17 2dmfA9 TYR 58 HE2 0.02 0.00 0.00 -0.04 6.85 6.83 2dmfA9 VAL 59 H 0.06 0.09 0.17 -0.55 8.24 8.01 2dmfA9 VAL 59 HA -0.36 0.22 0.83 -0.75 4.13 4.06 2dmfA9 VAL 59 HB -0.13 -0.03 0.10 -0.04 2.12 2.02 2dmfA9 VAL 59 HG13 0.05 0.01 0.14 -0.04 0.97 1.13 2dmfA9 VAL 59 HG23 -0.07 -0.00 0.01 -0.04 0.95 0.85 2dmfA9 CYS 60 H -0.12 0.32 0.30 -0.55 8.50 8.45 2dmfA9 CYS 60 HA -0.11 0.15 0.63 -0.75 4.58 4.49 2dmfA9 CYS 60 HB2 -0.15 -0.03 -0.15 -0.04 2.97 2.59 2dmfA9 CYS 60 HB3 -0.24 -0.02 -0.05 -0.04 2.97 2.62 2dmfA9 PHE 61 H -0.19 0.27 0.16 -0.55 8.34 8.03 2dmfA9 PHE 61 HA -0.07 0.22 0.94 -0.75 4.62 4.96 2dmfA9 PHE 61 HB2 -0.04 -0.03 -0.04 -0.04 3.15 2.99 2dmfA9 PHE 61 HB3 -0.06 0.00 -0.13 -0.04 3.06 2.83 2dmfA9 PHE 61 HD2 -0.05 0.00 -0.15 -0.04 7.28 7.04 2dmfA9 PHE 61 HE2 -0.03 0.03 -0.04 -0.04 7.38 7.30 2dmfA9 PHE 61 HZ -0.04 0.02 -0.02 -0.04 7.32 7.24 2dmfA9 THR 62 H -0.01 0.43 0.13 -0.55 8.28 8.28 2dmfA9 THR 62 HA -0.18 0.32 0.80 -0.75 4.39 4.57 2dmfA9 THR 62 HB -0.02 0.00 0.25 -0.04 4.32 4.51 2dmfA9 THR 62 HG23 -0.02 -0.02 -0.15 -0.04 1.22 1.00 2dmfA9 LEU 63 H -0.26 0.37 0.33 -0.55 8.37 8.26 2dmfA9 LEU 63 HA 0.17 -0.02 0.37 -0.75 4.35 4.11 2dmfA9 LEU 63 HB2 0.14 0.01 0.08 -0.04 1.64 1.83 2dmfA9 LEU 63 HB3 -0.05 -0.02 0.14 -0.04 1.64 1.68 2dmfA9 LEU 63 HG 0.05 -0.01 -0.26 -0.04 1.64 1.37 2dmfA9 LEU 63 HD13 0.13 0.01 -0.15 -0.04 0.93 0.88 2dmfA9 LEU 63 HD23 0.13 -0.01 -0.11 -0.04 0.89 0.85 2dmfA9 VAL 64 H 0.10 0.47 0.48 -0.55 8.24 8.74 2dmfA9 VAL 64 HA 0.19 0.07 0.71 -0.75 4.13 4.35 2dmfA9 VAL 64 HB 0.10 0.04 0.30 -0.04 2.12 2.52 2dmfA9 VAL 64 HG13 0.19 -0.00 -0.14 -0.04 0.97 0.98 2dmfA9 VAL 64 HG23 0.13 0.01 0.05 -0.04 0.95 1.11 2dmfA9 LEU 65 H -0.02 0.72 0.38 -0.55 8.37 8.90 2dmfA9 LEU 65 HA 0.02 0.19 0.78 -0.75 4.35 4.59 2dmfA9 LEU 65 HB2 -0.05 0.05 0.11 -0.04 1.64 1.70 2dmfA9 LEU 65 HB3 -0.02 -0.09 -0.05 -0.04 1.64 1.44 2dmfA9 LEU 65 HG 0.02 0.02 -0.42 -0.04 1.64 1.21 2dmfA9 LEU 65 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.71 2dmfA9 LEU 65 HD23 0.03 -0.01 -0.15 -0.04 0.89 0.72 2dmfA9 GLN 66 H 0.03 0.53 -0.04 -0.55 8.47 8.44 2dmfA9 GLN 66 HA -0.02 0.09 0.90 -0.75 4.36 4.58 2dmfA9 GLN 66 HB2 0.04 0.07 0.01 -0.04 2.15 2.23 2dmfA9 GLN 66 HB3 0.05 -0.10 0.19 -0.04 2.02 2.12 2dmfA9 GLN 66 HG2 0.06 0.03 -0.29 -0.04 2.40 2.16 2dmfA9 GLN 66 HG3 0.05 0.01 -0.10 -0.04 2.39 2.31 2dmfA9 GLN 66 HE21 0.07 0.03 -0.07 -0.04 6.97 6.96 2dmfA9 GLN 66 HE22 0.06 -0.03 -0.05 -0.04 7.69 7.63 2dmfA9 VAL 67 H 0.01 0.70 0.33 -0.55 8.24 8.73 2dmfA9 VAL 67 HA 0.04 0.08 0.69 -0.75 4.13 4.19 2dmfA9 VAL 67 HB -0.06 0.06 0.31 -0.04 2.12 2.40 2dmfA9 VAL 67 HG13 -0.70 -0.01 -0.02 -0.04 0.97 0.20 2dmfA9 VAL 67 HG23 -0.29 -0.02 -0.01 -0.04 0.95 0.59 2dmfA9 PRO 68 HA 0.13 0.09 0.40 -0.51 4.44 4.55 2dmfA9 PRO 68 HB2 0.12 -0.24 0.18 -0.04 2.28 2.30 2dmfA9 PRO 68 HB3 0.10 0.09 0.14 -0.04 2.02 2.31 2dmfA9 PRO 68 HG2 0.20 -0.25 0.08 -0.04 2.03 2.02 2dmfA9 PRO 68 HG3 0.12 0.17 0.01 -0.04 2.03 2.30 2dmfA9 PRO 68 HD2 0.21 0.08 0.22 -0.04 3.68 4.15 2dmfA9 PRO 68 HD3 0.12 0.33 0.36 -0.04 3.65 4.42 2dmfA9 ALA 69 H 0.10 0.12 0.18 -0.55 8.40 8.25 2dmfA9 ALA 69 HA 0.07 0.22 0.56 -0.75 4.34 4.43 2dmfA9 ALA 69 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 2dmfA9 GLU 70 H 0.13 -0.05 -0.16 -0.55 8.60 7.97 2dmfA9 GLU 70 HA 0.14 0.18 0.58 -0.75 4.29 4.43 2dmfA9 GLU 70 HB2 0.13 -0.02 0.02 -0.04 2.09 2.18 2dmfA9 GLU 70 HB3 0.15 -0.01 -0.09 -0.04 1.99 2.00 2dmfA9 GLU 70 HG2 0.04 0.06 -0.05 -0.04 2.34 2.35 2dmfA9 GLU 70 HG3 0.06 -0.07 0.00 -0.04 2.34 2.29 2dmfA9 TYR 71 H 0.29 0.02 -0.26 -0.55 8.29 7.79 2dmfA9 TYR 71 HA 0.06 -0.09 -0.04 -0.75 4.56 3.74 2dmfA9 TYR 71 HB2 0.06 0.19 0.08 -0.04 3.06 3.35 2dmfA9 TYR 71 HB3 0.16 0.16 -0.07 -0.04 2.98 3.19 2dmfA9 TYR 71 HD2 -0.06 0.06 -0.37 -0.04 7.15 6.74 2dmfA9 TYR 71 HE2 -0.22 -0.12 -0.05 -0.04 6.85 6.42 2dmfA9 PRO 72 HA -1.60 0.10 0.22 -0.51 4.44 2.65 2dmfA9 PRO 72 HB2 -0.47 -0.16 -0.15 -0.04 2.28 1.46 2dmfA9 PRO 72 HB3 -0.97 0.05 -0.18 -0.04 2.02 0.88 2dmfA9 PRO 72 HG2 -0.47 -0.02 0.11 -0.04 2.03 1.61 2dmfA9 PRO 72 HG3 -0.31 0.23 -0.16 -0.04 2.03 1.75 2dmfA9 PRO 72 HD2 -0.24 0.19 0.39 -0.04 3.68 3.98 2dmfA9 PRO 72 HD3 -0.10 -0.08 0.19 -0.04 3.65 3.62 2dmfA9 HIS 73 H -0.53 0.37 -0.08 -0.55 8.41 7.62 2dmfA9 HIS 73 HA -0.05 -0.00 0.30 -0.75 4.63 4.13 2dmfA9 HIS 73 HB2 0.02 0.01 -0.14 -0.04 3.26 3.11 2dmfA9 HIS 73 HB3 -0.00 -0.03 -0.01 -0.04 3.20 3.12 2dmfA9 HIS 73 HD2 -0.02 -0.03 0.05 -0.04 6.97 6.93 2dmfA9 HIS 73 HE1 0.02 -0.02 0.06 -0.04 7.75 7.75 2dmfA9 GLU 74 H 0.11 -0.05 -1.10 -0.55 8.60 7.01 2dmfA9 GLU 74 HA 0.06 0.17 0.95 -0.75 4.29 4.71 2dmfA9 GLU 74 HB2 0.09 -0.02 -0.10 -0.04 2.09 2.02 2dmfA9 GLU 74 HB3 0.13 -0.21 0.06 -0.04 1.99 1.92 2dmfA9 GLU 74 HG2 0.07 -0.09 0.00 -0.04 2.34 2.28 2dmfA9 GLU 74 HG3 0.08 0.24 -0.13 -0.04 2.34 2.49 2dmfA9 VAL 75 H 0.03 0.12 0.07 -0.55 8.24 7.92 2dmfA9 VAL 75 HA 0.05 0.06 0.32 -0.75 4.13 3.80 2dmfA9 VAL 75 HB 0.04 0.04 -0.00 -0.04 2.12 2.15 2dmfA9 VAL 75 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.76 2dmfA9 VAL 75 HG23 0.04 -0.02 -0.07 -0.04 0.95 0.86 2dmfA9 PRO 76 HA 0.11 0.29 0.54 -0.51 4.44 4.87 2dmfA9 PRO 76 HB2 0.05 -0.04 -0.26 -0.04 2.28 1.99 2dmfA9 PRO 76 HB3 0.07 -0.01 -0.18 -0.04 2.02 1.86 2dmfA9 PRO 76 HG2 0.07 0.04 0.04 -0.04 2.03 2.13 2dmfA9 PRO 76 HG3 0.13 -0.07 0.01 -0.04 2.03 2.06 2dmfA9 PRO 76 HD2 0.09 0.07 0.16 -0.04 3.68 3.96 2dmfA9 PRO 76 HD3 0.26 0.10 0.17 -0.04 3.65 4.14 2dmfA9 GLN 77 H 0.07 0.38 0.31 -0.55 8.47 8.69 2dmfA9 GLN 77 HA 0.05 -0.01 0.39 -0.75 4.36 4.03 2dmfA9 GLN 77 HB2 0.05 -0.05 0.22 -0.04 2.15 2.34 2dmfA9 GLN 77 HB3 0.04 0.02 0.01 -0.04 2.02 2.05 2dmfA9 GLN 77 HG2 0.05 0.02 0.07 -0.04 2.40 2.49 2dmfA9 GLN 77 HG3 0.06 0.04 0.14 -0.04 2.39 2.58 2dmfA9 GLN 77 HE21 0.05 0.00 0.03 -0.04 6.97 7.00 2dmfA9 GLN 77 HE22 0.04 -0.03 0.01 -0.04 7.69 7.67 2dmfA9 ILE 78 H 0.04 0.08 0.27 -0.55 8.25 8.09 2dmfA9 ILE 78 HA 0.05 0.36 0.76 -0.75 4.18 4.60 2dmfA9 ILE 78 HB 0.04 -0.07 0.09 -0.04 1.89 1.91 2dmfA9 ILE 78 HG12 0.04 -0.01 -0.09 -0.04 1.49 1.39 2dmfA9 ILE 78 HG13 0.04 0.27 0.10 -0.04 1.21 1.59 2dmfA9 ILE 78 HG23 0.05 -0.04 -0.12 -0.04 0.93 0.79 2dmfA9 ILE 78 HD13 0.04 -0.03 -0.20 -0.04 0.88 0.65 2dmfA9 SER 79 H 0.06 0.44 0.28 -0.55 8.46 8.69 2dmfA9 SER 79 HA 0.03 0.02 0.58 -0.75 4.49 4.37 2dmfA9 SER 79 HB2 0.05 0.01 -0.07 -0.04 3.95 3.90 2dmfA9 SER 79 HB3 0.03 -0.01 -0.00 -0.04 3.93 3.91 2dmfA9 ILE 80 H 0.02 0.13 0.09 -0.55 8.25 7.94 2dmfA9 ILE 80 HA 0.11 0.14 0.62 -0.75 4.18 4.29 2dmfA9 ILE 80 HB 0.01 -0.01 0.06 -0.04 1.89 1.91 2dmfA9 ILE 80 HG12 -0.00 -0.02 -0.03 -0.04 1.49 1.40 2dmfA9 ILE 80 HG13 -0.04 -0.02 -0.07 -0.04 1.21 1.04 2dmfA9 ILE 80 HG23 0.09 0.00 -0.19 -0.04 0.93 0.79 2dmfA9 ILE 80 HD13 0.07 0.01 -0.25 -0.04 0.88 0.66 2dmfA9 ARG 81 H 0.06 0.38 0.23 -0.55 8.46 8.57 2dmfA9 ARG 81 HA 0.01 0.14 0.95 -0.75 4.34 4.68 2dmfA9 ARG 81 HB2 0.02 0.06 0.00 -0.04 1.90 1.95 2dmfA9 ARG 81 HB3 -0.02 0.01 0.07 -0.04 1.80 1.82 2dmfA9 ARG 81 HG2 -0.03 -0.05 0.02 -0.04 1.67 1.57 2dmfA9 ARG 81 HG3 -0.01 0.01 0.01 -0.04 1.67 1.63 2dmfA9 ARG 81 HD2 -0.07 0.01 -0.05 -0.04 3.22 3.07 2dmfA9 ARG 81 HD3 -0.12 0.01 -0.05 -0.04 3.22 3.02 2dmfA9 ASN 82 H -0.01 0.13 0.13 -0.55 8.53 8.23 2dmfA9 ASN 82 HA -0.02 0.03 0.31 -0.75 4.76 4.33 2dmfA9 ASN 82 HB2 -0.04 0.07 -0.23 -0.04 2.88 2.65 2dmfA9 ASN 82 HB3 -0.03 0.02 0.19 -0.04 2.79 2.93 2dmfA9 ASN 82 HD21 -0.02 0.03 0.04 -0.04 7.03 7.04 2dmfA9 ASN 82 HD22 -0.03 -0.01 0.01 -0.04 7.74 7.68 2dmfA9 PRO 83 HA 0.02 0.10 0.45 -0.51 4.44 4.50 2dmfA9 PRO 83 HB2 -0.01 0.05 -0.13 -0.04 2.28 2.15 2dmfA9 PRO 83 HB3 0.01 -0.04 -0.10 -0.04 2.02 1.85 2dmfA9 PRO 83 HG2 -0.01 0.04 0.06 -0.04 2.03 2.07 2dmfA9 PRO 83 HG3 -0.00 0.03 -0.06 -0.04 2.03 1.96 2dmfA9 PRO 83 HD2 -0.01 0.05 0.10 -0.04 3.68 3.79 2dmfA9 PRO 83 HD3 0.00 0.06 -0.32 -0.04 3.65 3.36 2dmfA9 ARG 84 H -0.04 0.46 0.40 -0.55 8.46 8.72 2dmfA9 ARG 84 HA -0.08 0.12 0.96 -0.75 4.34 4.59 2dmfA9 ARG 84 HB2 -0.08 0.05 0.09 -0.04 1.90 1.92 2dmfA9 ARG 84 HB3 -0.15 -0.07 0.34 -0.04 1.80 1.88 2dmfA9 ARG 84 HG2 -0.14 0.20 0.13 -0.04 1.67 1.81 2dmfA9 ARG 84 HG3 -0.30 -0.09 -0.03 -0.04 1.67 1.21 2dmfA9 ARG 84 HD2 -0.02 -0.05 0.06 -0.04 3.22 3.17 2dmfA9 ARG 84 HD3 -0.05 -0.02 0.10 -0.04 3.22 3.21 2dmfA9 GLY 85 H -0.10 0.19 0.12 -0.55 8.43 8.10 2dmfA9 GLY 85 HA2 -0.07 -0.04 0.41 -0.51 4.01 3.80 2dmfA9 GLY 85 HA3 -0.29 0.13 0.53 -0.51 4.01 3.88 2dmfA9 LEU 86 H -0.08 0.46 -0.67 -0.55 8.37 7.53 2dmfA9 LEU 86 HA -0.03 0.06 0.34 -0.75 4.35 3.97 2dmfA9 LEU 86 HB2 -0.04 -0.03 -0.15 -0.04 1.64 1.38 2dmfA9 LEU 86 HB3 -0.06 -0.09 -0.06 -0.04 1.64 1.39 2dmfA9 LEU 86 HG -0.05 0.11 -0.01 -0.04 1.64 1.65 2dmfA9 LEU 86 HD13 -0.04 -0.02 -0.14 -0.04 0.93 0.69 2dmfA9 LEU 86 HD23 -0.09 0.01 -0.08 -0.04 0.89 0.69 2dmfA9 SER 87 H -0.03 0.09 0.18 -0.55 8.46 8.15 2dmfA9 SER 87 HA -0.00 0.30 0.87 -0.75 4.49 4.90 2dmfA9 SER 87 HB2 0.01 -0.05 0.12 -0.04 3.95 3.99 2dmfA9 SER 87 HB3 0.02 0.18 -0.03 -0.04 3.93 4.07 2dmfA9 ASP 88 H -0.00 0.25 0.12 -0.55 8.40 8.23 2dmfA9 ASP 88 HA -0.01 0.07 0.33 -0.75 4.63 4.26 2dmfA9 ASP 88 HB2 0.00 0.06 0.07 -0.04 2.71 2.80 2dmfA9 ASP 88 HB3 0.00 0.06 0.16 -0.04 2.70 2.87 2dmfA9 GLU 89 H 0.00 0.04 -0.39 -0.55 8.60 7.71 2dmfA9 GLU 89 HA 0.03 0.09 0.38 -0.75 4.29 4.04 2dmfA9 GLU 89 HB2 -0.02 0.02 0.07 -0.04 2.09 2.12 2dmfA9 GLU 89 HB3 -0.05 -0.09 0.10 -0.04 1.99 1.90 2dmfA9 GLU 89 HG2 -0.08 0.05 -0.04 -0.04 2.34 2.23 2dmfA9 GLU 89 HG3 -0.05 0.02 -0.19 -0.04 2.34 2.08 2dmfA9 GLN 90 H -0.04 0.03 -0.01 -0.55 8.47 7.91 2dmfA9 GLN 90 HA -0.06 0.08 0.36 -0.75 4.36 3.98 2dmfA9 GLN 90 HB2 -0.06 -0.17 0.18 -0.04 2.15 2.06 2dmfA9 GLN 90 HB3 -0.08 0.10 0.03 -0.04 2.02 2.03 2dmfA9 GLN 90 HG2 -0.07 0.14 0.07 -0.04 2.40 2.50 2dmfA9 GLN 90 HG3 -0.07 -0.10 0.12 -0.04 2.39 2.30 2dmfA9 GLN 90 HE21 -0.04 0.15 0.01 -0.04 6.97 7.04 2dmfA9 GLN 90 HE22 -0.01 0.04 -0.11 -0.04 7.69 7.56 2dmfA9 ILE 91 H -0.04 0.57 -0.27 -0.55 8.25 7.97 2dmfA9 ILE 91 HA -0.10 -0.01 0.32 -0.75 4.18 3.65 2dmfA9 ILE 91 HB -0.03 0.08 0.03 -0.04 1.89 1.93 2dmfA9 ILE 91 HG12 -0.05 -0.02 -0.12 -0.04 1.49 1.26 2dmfA9 ILE 91 HG13 -0.05 0.00 -0.23 -0.04 1.21 0.90 2dmfA9 ILE 91 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.69 2dmfA9 ILE 91 HD13 -0.02 0.00 -0.24 -0.04 0.88 0.58 2dmfA9 HIS 92 H 0.06 0.72 0.02 -0.55 8.41 8.66 2dmfA9 HIS 92 HA -0.03 -0.06 0.35 -0.75 4.63 4.14 2dmfA9 HIS 92 HB2 -0.03 0.18 0.22 -0.04 3.26 3.60 2dmfA9 HIS 92 HB3 -0.03 0.05 0.08 -0.04 3.20 3.25 2dmfA9 HIS 92 HD2 -0.02 -0.06 0.08 -0.04 6.97 6.92 2dmfA9 HIS 92 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69 2dmfA9 THR 93 H 0.03 0.42 -0.50 -0.55 8.28 7.69 2dmfA9 THR 93 HA -0.01 -0.01 0.45 -0.75 4.39 4.07 2dmfA9 THR 93 HB -0.05 0.16 0.16 -0.04 4.32 4.54 2dmfA9 THR 93 HG23 -0.05 -0.03 -0.03 -0.04 1.22 1.07 2dmfA9 ILE 94 H -0.07 0.51 0.12 -0.55 8.25 8.26 2dmfA9 ILE 94 HA -0.10 -0.04 0.37 -0.75 4.18 3.65 2dmfA9 ILE 94 HB -0.16 0.03 0.16 -0.04 1.89 1.87 2dmfA9 ILE 94 HG12 -0.31 -0.04 -0.03 -0.04 1.49 1.06 2dmfA9 ILE 94 HG13 -0.17 0.27 0.07 -0.04 1.21 1.33 2dmfA9 ILE 94 HG23 -0.34 -0.03 -0.09 -0.04 0.93 0.43 2dmfA9 ILE 94 HD13 -0.47 -0.03 -0.14 -0.04 0.88 0.20 2dmfA9 LEU 95 H -0.03 0.57 -0.20 -0.55 8.37 8.16 2dmfA9 LEU 95 HA 0.01 -0.02 0.29 -0.75 4.35 3.87 2dmfA9 LEU 95 HB2 0.02 0.10 0.08 -0.04 1.64 1.79 2dmfA9 LEU 95 HB3 0.01 0.02 -0.05 -0.04 1.64 1.57 2dmfA9 LEU 95 HG -0.03 -0.00 -0.09 -0.04 1.64 1.47 2dmfA9 LEU 95 HD13 -0.06 0.00 -0.06 -0.04 0.93 0.78 2dmfA9 LEU 95 HD23 0.01 0.01 -0.17 -0.04 0.89 0.70 2dmfA9 GLN 96 H 0.06 0.50 -0.02 -0.55 8.47 8.46 2dmfA9 GLN 96 HA 0.05 -0.04 0.35 -0.75 4.36 3.97 2dmfA9 GLN 96 HB2 0.02 0.11 0.19 -0.04 2.15 2.43 2dmfA9 GLN 96 HB3 0.02 -0.06 0.05 -0.04 2.02 1.98 2dmfA9 GLN 96 HG2 0.18 0.06 0.19 -0.04 2.40 2.79 2dmfA9 GLN 96 HG3 0.08 -0.04 0.04 -0.04 2.39 2.42 2dmfA9 GLN 96 HE21 -0.02 0.00 0.00 -0.04 6.97 6.91 2dmfA9 GLN 96 HE22 0.06 -0.03 0.01 -0.04 7.69 7.69 2dmfA9 VAL 97 H 0.01 0.65 -0.32 -0.55 8.24 8.03 2dmfA9 VAL 97 HA 0.06 -0.00 0.46 -0.75 4.13 3.89 2dmfA9 VAL 97 HB -0.00 0.03 0.21 -0.04 2.12 2.32 2dmfA9 VAL 97 HG13 0.04 -0.03 -0.12 -0.04 0.97 0.82 2dmfA9 VAL 97 HG23 -0.02 -0.00 0.00 -0.04 0.95 0.89 2dmfA9 LEU 98 H 0.02 0.61 0.18 -0.55 8.37 8.63 2dmfA9 LEU 98 HA 0.04 -0.05 0.36 -0.75 4.35 3.94 2dmfA9 LEU 98 HB2 0.03 0.09 0.13 -0.04 1.64 1.84 2dmfA9 LEU 98 HB3 0.04 -0.05 -0.02 -0.04 1.64 1.57 2dmfA9 LEU 98 HG -0.00 0.06 0.11 -0.04 1.64 1.77 2dmfA9 LEU 98 HD13 0.06 -0.03 -0.11 -0.04 0.93 0.81 2dmfA9 LEU 98 HD23 0.06 -0.04 0.07 -0.04 0.89 0.94 2dmfA9 GLY 99 H 0.04 0.78 -0.35 -0.55 8.43 8.36 2dmfA9 GLY 99 HA2 0.03 -0.03 0.43 -0.51 4.01 3.94 2dmfA9 GLY 99 HA3 0.05 0.06 0.26 -0.51 4.01 3.87 2dmfA9 HIS 100 H 0.13 0.59 -0.01 -0.55 8.41 8.57 2dmfA9 HIS 100 HA 0.01 -0.05 0.42 -0.75 4.63 4.25 2dmfA9 HIS 100 HB2 0.00 -0.01 0.19 -0.04 3.26 3.41 2dmfA9 HIS 100 HB3 0.00 0.19 0.33 -0.04 3.20 3.68 2dmfA9 HIS 100 HD2 0.00 -0.02 -0.08 -0.04 6.97 6.82 2dmfA9 HIS 100 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.66 2dmfA9 VAL 101 H 0.02 0.48 -0.20 -0.55 8.24 7.99 2dmfA9 VAL 101 HA -0.29 0.01 0.32 -0.75 4.13 3.42 2dmfA9 VAL 101 HB -0.01 0.17 0.06 -0.04 2.12 2.29 2dmfA9 VAL 101 HG13 -0.03 -0.03 -0.11 -0.04 0.97 0.77 2dmfA9 VAL 101 HG23 0.05 -0.02 -0.05 -0.04 0.95 0.89 2dmfA9 ALA 102 H -0.03 0.38 -0.31 -0.55 8.40 7.89 2dmfA9 ALA 102 HA -0.03 0.00 0.41 -0.75 4.34 3.97 2dmfA9 ALA 102 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2dmfA9 LYS 103 H -0.03 0.66 0.09 -0.55 8.42 8.59 2dmfA9 LYS 103 HA -0.02 -0.02 0.37 -0.75 4.32 3.89 2dmfA9 LYS 103 HB2 -0.00 0.11 0.15 -0.04 1.87 2.08 2dmfA9 LYS 103 HB3 0.00 -0.03 0.01 -0.04 1.79 1.73 2dmfA9 LYS 103 HG2 0.01 -0.06 0.07 -0.04 1.46 1.44 2dmfA9 LYS 103 HG3 0.02 0.07 0.04 -0.04 1.46 1.54 2dmfA9 LYS 103 HD2 0.04 0.01 -0.00 -0.04 1.69 1.69 2dmfA9 LYS 103 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 2dmfA9 LYS 103 HE2 0.03 -0.02 0.01 -0.04 2.99 2.96 2dmfA9 LYS 103 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2dmfA9 ALA 104 H -0.16 0.54 -0.39 -0.55 8.40 7.85 2dmfA9 ALA 104 HA -0.07 0.00 0.49 -0.75 4.34 4.01 2dmfA9 ALA 104 HB3 -0.25 0.05 0.06 -0.04 1.41 1.22 2dmfA9 GLY 105 H -0.08 0.42 -0.57 -0.55 8.43 7.65 2dmfA9 GLY 105 HA2 -0.06 0.12 0.88 -0.51 4.01 4.45 2dmfA9 GLY 105 HA3 -0.06 -0.05 0.37 -0.51 4.01 3.76 2dmfA9 LEU 106 H -0.06 0.23 -0.32 -0.55 8.37 7.67 2dmfA9 LEU 106 HA -0.13 0.09 0.41 -0.75 4.35 3.96 2dmfA9 LEU 106 HB2 -0.04 0.08 0.10 -0.04 1.64 1.75 2dmfA9 LEU 106 HB3 -0.04 -0.07 -0.06 -0.04 1.64 1.43 2dmfA9 LEU 106 HG -0.04 0.04 0.05 -0.04 1.64 1.65 2dmfA9 LEU 106 HD13 0.00 -0.01 0.09 -0.04 0.93 0.97 2dmfA9 LEU 106 HD23 -0.06 -0.08 -0.14 -0.04 0.89 0.57 2dmfA9 GLY 107 H -0.21 0.13 -0.21 -0.55 8.43 7.60 2dmfA9 GLY 107 HA2 -0.25 -0.07 0.33 -0.51 4.01 3.51 2dmfA9 GLY 107 HA3 -0.09 0.15 0.50 -0.51 4.01 4.06 2dmfA9 THR 108 H -0.13 0.40 -1.05 -0.55 8.28 6.95 2dmfA9 THR 108 HA -0.11 0.10 0.87 -0.75 4.39 4.50 2dmfA9 THR 108 HB -0.05 -0.12 0.10 -0.04 4.32 4.20 2dmfA9 THR 108 HG23 -0.05 0.03 -0.14 -0.04 1.22 1.02 2dmfA9 ALA 109 H -0.06 0.08 0.11 -0.55 8.40 7.99 2dmfA9 ALA 109 HA 0.02 -0.06 0.36 -0.75 4.34 3.91 2dmfA9 ALA 109 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 2dmfA9 MET 110 H 0.12 -0.10 0.23 -0.55 8.47 8.17 2dmfA9 MET 110 HA 0.04 0.23 0.87 -0.75 4.52 4.90 2dmfA9 MET 110 HB2 0.01 -0.04 0.02 -0.04 2.15 2.10 2dmfA9 MET 110 HB3 -0.04 0.42 -0.03 -0.04 2.03 2.34 2dmfA9 MET 110 HG2 0.11 -0.12 0.14 -0.04 2.63 2.73 2dmfA9 MET 110 HG3 0.13 -0.04 -0.05 -0.04 2.56 2.56 2dmfA9 MET 110 HE3 -0.30 0.13 -0.07 -0.04 2.10 1.81 2dmfA9 LEU 111 H 0.17 0.04 0.16 -0.55 8.37 8.20 2dmfA9 LEU 111 HA 0.06 0.12 0.30 -0.75 4.35 4.08 2dmfA9 LEU 111 HB2 0.06 -0.14 0.12 -0.04 1.64 1.64 2dmfA9 LEU 111 HB3 0.03 0.12 -0.03 -0.04 1.64 1.71 2dmfA9 LEU 111 HG 0.11 -0.06 0.12 -0.04 1.64 1.76 2dmfA9 LEU 111 HD13 -0.28 0.01 0.02 -0.04 0.93 0.65 2dmfA9 LEU 111 HD23 -0.05 0.03 -0.03 -0.04 0.89 0.81 2dmfA9 TYR 112 H 0.19 0.04 -0.21 -0.55 8.29 7.76 2dmfA9 TYR 112 HA 0.08 0.06 0.28 -0.75 4.56 4.23 2dmfA9 TYR 112 HB2 0.06 0.00 0.02 -0.04 3.06 3.10 2dmfA9 TYR 112 HB3 0.03 -0.04 -0.04 -0.04 2.98 2.89 2dmfA9 TYR 112 HD2 0.10 -0.01 -0.12 -0.04 7.15 7.09 2dmfA9 TYR 112 HE2 0.05 0.02 -0.06 -0.04 6.85 6.82 2dmfA9 GLU 113 H 0.20 0.07 -0.34 -0.55 8.60 7.98 2dmfA9 GLU 113 HA -0.04 -0.02 0.37 -0.75 4.29 3.85 2dmfA9 GLU 113 HB2 0.07 0.12 0.16 -0.04 2.09 2.39 2dmfA9 GLU 113 HB3 0.03 0.00 -0.05 -0.04 1.99 1.93 2dmfA9 GLU 113 HG2 0.22 -0.08 -0.01 -0.04 2.34 2.43 2dmfA9 GLU 113 HG3 0.08 0.10 0.02 -0.04 2.34 2.50 2dmfA9 LEU 114 H 0.02 0.67 -0.04 -0.55 8.37 8.47 2dmfA9 LEU 114 HA 0.01 -0.03 0.30 -0.75 4.35 3.88 2dmfA9 LEU 114 HB2 0.01 0.16 0.05 -0.04 1.64 1.82 2dmfA9 LEU 114 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.52 2dmfA9 LEU 114 HG 0.03 0.03 -0.24 -0.04 1.64 1.43 2dmfA9 LEU 114 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.83 2dmfA9 LEU 114 HD23 0.02 -0.03 -0.00 -0.04 0.89 0.83 2dmfA9 ILE 115 H -0.07 0.52 -0.46 -0.55 8.25 7.69 2dmfA9 ILE 115 HA -0.07 -0.02 0.36 -0.75 4.18 3.69 2dmfA9 ILE 115 HB -0.26 0.17 0.15 -0.04 1.89 1.91 2dmfA9 ILE 115 HG12 -0.15 -0.02 -0.09 -0.04 1.49 1.18 2dmfA9 ILE 115 HG13 -0.08 0.10 -0.05 -0.04 1.21 1.13 2dmfA9 ILE 115 HG23 -0.34 -0.02 -0.17 -0.04 0.93 0.36 2dmfA9 ILE 115 HD13 -0.15 -0.04 -0.16 -0.04 0.88 0.49 2dmfA9 GLU 116 H -0.22 0.46 0.09 -0.55 8.60 8.39 2dmfA9 GLU 116 HA -0.10 -0.02 0.36 -0.75 4.29 3.78 2dmfA9 GLU 116 HB2 -0.10 0.10 0.22 -0.04 2.09 2.26 2dmfA9 GLU 116 HB3 -0.06 -0.05 0.01 -0.04 1.99 1.86 2dmfA9 GLU 116 HG2 -0.58 0.17 0.07 -0.04 2.34 1.96 2dmfA9 GLU 116 HG3 -0.18 -0.04 0.01 -0.04 2.34 2.08 2dmfA9 LYS 117 H -0.03 0.52 -0.19 -0.55 8.42 8.17 2dmfA9 LYS 117 HA 0.01 -0.02 0.37 -0.75 4.32 3.93 2dmfA9 LYS 117 HB2 0.02 -0.01 0.03 -0.04 1.87 1.86 2dmfA9 LYS 117 HB3 0.02 0.20 0.10 -0.04 1.79 2.06 2dmfA9 LYS 117 HG2 0.04 0.01 -0.13 -0.04 1.46 1.34 2dmfA9 LYS 117 HG3 0.02 -0.03 -0.32 -0.04 1.46 1.09 2dmfA9 LYS 117 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.58 2dmfA9 LYS 117 HD3 0.02 -0.03 0.04 -0.04 1.68 1.68 2dmfA9 LYS 117 HE2 0.05 0.03 -0.05 -0.04 2.99 2.97 2dmfA9 LYS 117 HE3 0.07 -0.00 -0.07 -0.04 2.99 2.95 2dmfA9 GLY 118 H 0.04 0.60 -0.06 -0.55 8.43 8.46 2dmfA9 GLY 118 HA2 0.09 -0.09 0.38 -0.51 4.01 3.88 2dmfA9 GLY 118 HA3 0.23 0.09 0.34 -0.51 4.01 4.16 2dmfA9 LYS 119 H 0.04 0.55 -0.53 -0.55 8.42 7.93 2dmfA9 LYS 119 HA 0.09 -0.03 0.44 -0.75 4.32 4.07 2dmfA9 LYS 119 HB2 0.01 0.21 0.19 -0.04 1.87 2.24 2dmfA9 LYS 119 HB3 0.03 -0.06 0.08 -0.04 1.79 1.80 2dmfA9 LYS 119 HG2 -0.03 -0.10 0.01 -0.04 1.46 1.30 2dmfA9 LYS 119 HG3 -0.04 0.29 -0.01 -0.04 1.46 1.67 2dmfA9 LYS 119 HD2 -0.09 -0.06 -0.12 -0.04 1.69 1.38 2dmfA9 LYS 119 HD3 -0.02 0.01 0.05 -0.04 1.68 1.68 2dmfA9 LYS 119 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2dmfA9 LYS 119 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2dmfA9 GLU 120 H 0.03 0.53 0.02 -0.55 8.60 8.64 2dmfA9 GLU 120 HA 0.03 0.05 0.55 -0.75 4.29 4.17 2dmfA9 GLU 120 HB2 0.02 -0.04 0.07 -0.04 2.09 2.10 2dmfA9 GLU 120 HB3 0.02 0.04 0.14 -0.04 1.99 2.15 2dmfA9 GLU 120 HG2 0.02 0.20 0.15 -0.04 2.34 2.66 2dmfA9 GLU 120 HG3 0.01 -0.03 -0.40 -0.04 2.34 1.88 2dmfA9 ILE 121 H 0.02 0.59 -0.02 -0.55 8.25 8.28 2dmfA9 ILE 121 HA -0.02 0.02 0.34 -0.75 4.18 3.76 2dmfA9 ILE 121 HB -0.07 0.10 0.10 -0.04 1.89 1.98 2dmfA9 ILE 121 HG12 -0.02 -0.02 -0.02 -0.04 1.49 1.39 2dmfA9 ILE 121 HG13 0.00 0.19 -0.10 -0.04 1.21 1.26 2dmfA9 ILE 121 HG23 -0.13 -0.02 -0.10 -0.04 0.93 0.64 2dmfA9 ILE 121 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.78 2dmfA9 LEU 122 H 0.05 0.47 -0.32 -0.55 8.37 8.03 2dmfA9 LEU 122 HA -0.03 0.06 0.37 -0.75 4.35 3.99 2dmfA9 LEU 122 HB2 0.21 -0.05 -0.03 -0.04 1.64 1.72 2dmfA9 LEU 122 HB3 0.25 0.17 0.05 -0.04 1.64 2.07 2dmfA9 LEU 122 HG 0.10 -0.01 -0.50 -0.04 1.64 1.20 2dmfA9 LEU 122 HD13 0.06 -0.01 -0.18 -0.04 0.93 0.76 2dmfA9 LEU 122 HD23 0.18 -0.05 -0.31 -0.04 0.89 0.67 2dmfA9 THR 123 H 0.06 0.46 -0.16 -0.55 8.28 8.09 2dmfA9 THR 123 HA 0.05 -0.17 0.42 -0.75 4.39 3.93 2dmfA9 THR 123 HB 0.03 0.07 0.19 -0.04 4.32 4.57 2dmfA9 THR 123 HG23 0.03 -0.04 0.08 -0.04 1.22 1.24 2dmfA9 ASP 124 H 0.01 0.31 -0.75 -0.55 8.40 7.43 2dmfA9 ASP 124 HA 0.01 0.07 0.64 -0.75 4.63 4.60 2dmfA9 ASP 124 HB2 0.00 -0.03 0.05 -0.04 2.71 2.70 2dmfA9 ASP 124 HB3 -0.01 0.14 0.14 -0.04 2.70 2.93 2dmfA9 ASN 125 H -0.01 0.41 0.03 -0.55 8.53 8.41 2dmfA9 ASN 125 HA -0.01 0.12 0.70 -0.75 4.76 4.82 2dmfA9 ASN 125 HB2 -0.04 -0.04 0.17 -0.04 2.88 2.93 2dmfA9 ASN 125 HB3 -0.04 -0.03 0.12 -0.04 2.79 2.79 2dmfA9 ASN 125 HD21 -0.08 -0.07 0.04 -0.04 7.03 6.88 2dmfA9 ASN 125 HD22 -0.13 -0.08 -0.08 -0.04 7.74 7.41 2dmfA9 ASN 126 H 0.02 0.20 -0.89 -0.55 8.53 7.31 2dmfA9 ASN 126 HA 0.04 -0.01 0.33 -0.75 4.76 4.36 2dmfA9 ASN 126 HB2 0.05 -0.06 0.02 -0.04 2.88 2.85 2dmfA9 ASN 126 HB3 0.04 0.08 0.04 -0.04 2.79 2.90 2dmfA9 ASN 126 HD21 0.05 0.05 -0.06 -0.04 7.03 7.03 2dmfA9 ASN 126 HD22 0.06 -0.06 -0.10 -0.04 7.74 7.60 2dmfA9 ILE 127 H 0.03 0.10 -0.23 -0.55 8.25 7.60 2dmfA9 ILE 127 HA 0.07 0.03 0.45 -0.75 4.18 3.98 2dmfA9 ILE 127 HB 0.04 -0.02 0.11 -0.04 1.89 1.97 2dmfA9 ILE 127 HG12 0.04 -0.02 0.03 -0.04 1.49 1.50 2dmfA9 ILE 127 HG13 0.04 -0.04 0.05 -0.04 1.21 1.22 2dmfA9 ILE 127 HG23 0.05 0.06 -0.07 -0.04 0.93 0.93 2dmfA9 ILE 127 HD13 0.02 -0.00 0.05 -0.04 0.88 0.91 2dmfA9 PRO 128 HA 0.11 0.09 0.34 -0.51 4.44 4.47 2dmfA9 PRO 128 HB2 0.19 -0.10 0.03 -0.04 2.28 2.36 2dmfA9 PRO 128 HB3 0.35 0.02 0.10 -0.04 2.02 2.46 2dmfA9 PRO 128 HG2 0.09 0.04 -0.06 -0.04 2.03 2.06 2dmfA9 PRO 128 HG3 0.19 0.01 0.05 -0.04 2.03 2.23 2dmfA9 PRO 128 HD2 0.09 0.04 0.20 -0.04 3.68 3.96 2dmfA9 PRO 128 HD3 0.17 0.24 0.26 -0.04 3.65 4.28 2dmfA9 HIS 129 H 0.17 0.02 0.12 -0.55 8.41 8.18 2dmfA9 HIS 129 HA 0.02 0.26 0.91 -0.75 4.63 5.08 2dmfA9 HIS 129 HB2 0.02 -0.00 0.02 -0.04 3.26 3.26 2dmfA9 HIS 129 HB3 0.02 -0.12 0.08 -0.04 3.20 3.14 2dmfA9 HIS 129 HD2 0.01 0.08 0.07 -0.04 6.97 7.08 2dmfA9 HIS 129 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 2dmfA9 GLY 130 H 0.11 -0.01 0.10 -0.55 8.43 8.08 2dmfA9 GLY 130 HA2 0.02 -0.04 0.39 -0.51 4.01 3.88 2dmfA9 GLY 130 HA3 -0.04 0.26 0.82 -0.51 4.01 4.53 2dmfA9 GLN 131 H 0.02 0.08 0.16 -0.55 8.47 8.19 2dmfA9 GLN 131 HA -0.02 0.13 0.65 -0.75 4.36 4.37 2dmfA9 GLN 131 HB2 0.03 -0.04 0.11 -0.04 2.15 2.22 2dmfA9 GLN 131 HB3 0.02 -0.00 0.13 -0.04 2.02 2.13 2dmfA9 GLN 131 HG2 0.02 0.02 0.04 -0.04 2.40 2.44 2dmfA9 GLN 131 HG3 0.02 -0.01 -0.01 -0.04 2.39 2.35 2dmfA9 GLN 131 HE21 0.01 0.03 -0.07 -0.04 6.97 6.89 2dmfA9 GLN 131 HE22 0.00 -0.01 -0.31 -0.04 7.69 7.32 2dmfA9 SER 132 H -0.03 0.26 0.18 -0.55 8.46 8.33 2dmfA9 SER 132 HA -0.01 0.01 0.57 -0.75 4.49 4.32 2dmfA9 SER 132 HB2 -0.04 0.05 -0.09 -0.04 3.95 3.83 2dmfA9 SER 132 HB3 -0.02 -0.02 -0.04 -0.04 3.93 3.80 2dmfA9 GLY 133 H -0.01 0.09 0.04 -0.55 8.43 8.01 2dmfA9 GLY 133 HA2 -0.00 0.04 0.39 -0.51 4.01 3.93 2dmfA9 GLY 133 HA3 -0.01 0.21 0.79 -0.51 4.01 4.49 2dmfA9 PRO 134 HA 0.00 0.06 0.44 -0.51 4.44 4.43 2dmfA9 PRO 134 HB2 0.00 0.03 0.10 -0.04 2.28 2.37 2dmfA9 PRO 134 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 2dmfA9 PRO 134 HG2 0.00 0.04 0.16 -0.04 2.03 2.19 2dmfA9 PRO 134 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 2dmfA9 PRO 134 HD2 -0.00 0.12 0.19 -0.04 3.68 3.94 2dmfA9 PRO 134 HD3 -0.00 0.08 0.18 -0.04 3.65 3.87 2dmfA9 SER 135 H 0.01 0.23 0.29 -0.55 8.46 8.44 2dmfA9 SER 135 HA 0.00 0.12 0.85 -0.75 4.49 4.70 2dmfA9 SER 135 HB2 0.01 -0.00 0.12 -0.04 3.95 4.04 2dmfA9 SER 135 HB3 0.01 0.11 0.00 -0.04 3.93 4.01 2dmfA9 SER 136 H 0.01 0.13 0.16 -0.55 8.46 8.20 2dmfA9 SER 136 HA 0.01 0.18 0.79 -0.75 4.49 4.71 2dmfA9 SER 136 HB2 0.00 -0.07 0.11 -0.04 3.95 3.96 2dmfA9 SER 136 HB3 0.00 0.04 0.01 -0.04 3.93 3.95 2dmfA9 GLY 137 H 0.00 0.10 0.06 -0.55 8.43 8.05 2dmfA9 GLY 137 HA2 0.01 0.09 0.15 -0.51 4.01 3.75 2dmfA9 GLY 137 HA3 0.01 0.04 0.20 -0.51 4.01 3.75