============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 33 1.000 7.699 0.665 -3.386 -99.200 -91.000 TYR 41 0.840 12.460 5.657 -0.416 -99.200 -91.000 HIS 45 0.900 3.762 7.989 -4.409 -99.200 -91.000 PHE 46 1.000 -1.027 5.059 -2.070 -99.200 -91.000 HIS 48 0.900 2.451 12.914 -0.438 -99.200 -91.000 HIS 54 0.900 4.874 7.432 9.198 -99.200 -91.000 TYR 61 0.840 1.718 -9.695 0.439 -99.200 -91.000 HIS 75 0.900 6.355 -9.549 5.034 -99.200 -91.000 PHE 88 1.000 -5.588 -1.590 8.403 -99.200 -91.000 TYR 95 0.840 -4.525 11.978 12.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dafA20 GLY 1 HA2 -0.06 -0.02 0.14 -0.51 4.01 3.57 2dafA20 GLY 1 HA3 -0.09 -0.11 0.20 -0.51 4.01 3.51 2dafA20 SER 2 H -0.08 0.09 0.07 -0.55 8.46 8.00 2dafA20 SER 2 HA -0.05 0.00 0.30 -0.75 4.49 3.99 2dafA20 SER 2 HB2 -0.03 0.20 -0.07 -0.04 3.95 4.01 2dafA20 SER 2 HB3 -0.02 -0.03 0.17 -0.04 3.93 4.00 2dafA20 SER 3 H -0.07 0.01 -0.22 -0.55 8.46 7.64 2dafA20 SER 3 HA -0.03 0.16 0.77 -0.75 4.49 4.64 2dafA20 SER 3 HB2 -0.05 -0.04 -0.03 -0.04 3.95 3.79 2dafA20 SER 3 HB3 -0.03 -0.00 -0.13 -0.04 3.93 3.73 2dafA20 GLY 4 H -0.02 0.10 0.00 -0.55 8.43 7.97 2dafA20 GLY 4 HA2 -0.03 0.24 0.93 -0.51 4.01 4.64 2dafA20 GLY 4 HA3 -0.02 0.01 0.30 -0.51 4.01 3.79 2dafA20 SER 5 H -0.01 0.13 0.08 -0.55 8.46 8.11 2dafA20 SER 5 HA -0.01 0.24 0.89 -0.75 4.49 4.86 2dafA20 SER 5 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 2dafA20 SER 5 HB3 -0.01 0.03 0.02 -0.04 3.93 3.93 2dafA20 SER 6 H -0.01 0.40 -0.05 -0.55 8.46 8.25 2dafA20 SER 6 HA -0.01 0.11 0.75 -0.75 4.49 4.59 2dafA20 SER 6 HB2 -0.02 0.01 -0.12 -0.04 3.95 3.78 2dafA20 SER 6 HB3 -0.01 -0.04 -0.12 -0.04 3.93 3.72 2dafA20 GLY 7 H -0.01 0.13 0.05 -0.55 8.43 8.06 2dafA20 GLY 7 HA2 -0.00 0.06 0.32 -0.51 4.01 3.88 2dafA20 GLY 7 HA3 -0.00 -0.01 0.36 -0.51 4.01 3.85 2dafA20 GLN 8 H -0.01 0.08 -0.11 -0.55 8.47 7.89 2dafA20 GLN 8 HA -0.01 0.10 0.45 -0.75 4.36 4.15 2dafA20 GLN 8 HB2 -0.00 0.22 -0.02 -0.04 2.15 2.31 2dafA20 GLN 8 HB3 -0.00 -0.08 -0.05 -0.04 2.02 1.85 2dafA20 GLN 8 HG2 0.00 -0.03 -0.09 -0.04 2.40 2.23 2dafA20 GLN 8 HG3 -0.00 0.02 -0.43 -0.04 2.39 1.94 2dafA20 GLN 8 HE21 0.00 -0.02 -0.07 -0.04 6.97 6.84 2dafA20 GLN 8 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 2dafA20 GLU 9 H -0.01 0.19 0.06 -0.55 8.60 8.30 2dafA20 GLU 9 HA -0.01 0.10 0.68 -0.75 4.29 4.31 2dafA20 GLU 9 HB2 -0.01 0.05 0.14 -0.04 2.09 2.22 2dafA20 GLU 9 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.95 2dafA20 GLU 9 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.28 2dafA20 GLU 9 HG3 -0.01 -0.05 -0.08 -0.04 2.34 2.15 2dafA20 SER 10 H -0.00 0.17 0.11 -0.55 8.46 8.19 2dafA20 SER 10 HA -0.00 0.22 0.70 -0.75 4.49 4.65 2dafA20 SER 10 HB2 -0.00 0.02 0.17 -0.04 3.95 4.09 2dafA20 SER 10 HB3 -0.00 0.05 0.04 -0.04 3.93 3.97 2dafA20 VAL 11 H -0.01 0.25 -0.56 -0.55 8.24 7.37 2dafA20 VAL 11 HA -0.01 0.21 0.91 -0.75 4.13 4.49 2dafA20 VAL 11 HB -0.01 0.04 -0.11 -0.04 2.12 2.00 2dafA20 VAL 11 HG13 -0.01 -0.00 -0.00 -0.04 0.97 0.91 2dafA20 VAL 11 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.90 2dafA20 GLU 12 H -0.01 0.25 0.02 -0.55 8.60 8.32 2dafA20 GLU 12 HA -0.01 0.13 0.88 -0.75 4.29 4.54 2dafA20 GLU 12 HB2 -0.00 0.04 0.06 -0.04 2.09 2.14 2dafA20 GLU 12 HB3 -0.00 0.03 -0.15 -0.04 1.99 1.83 2dafA20 GLU 12 HG2 -0.00 -0.03 -0.05 -0.04 2.34 2.23 2dafA20 GLU 12 HG3 -0.00 0.08 -0.07 -0.04 2.34 2.30 2dafA20 ASP 13 H -0.01 0.11 -0.18 -0.55 8.40 7.77 2dafA20 ASP 13 HA -0.01 0.10 0.33 -0.75 4.63 4.31 2dafA20 ASP 13 HB2 -0.01 0.07 0.04 -0.04 2.71 2.77 2dafA20 ASP 13 HB3 -0.01 -0.01 0.09 -0.04 2.70 2.73 2dafA20 SER 14 H -0.02 -0.08 -0.27 -0.55 8.46 7.54 2dafA20 SER 14 HA -0.02 0.23 0.91 -0.75 4.49 4.86 2dafA20 SER 14 HB2 -0.04 -0.07 0.06 -0.04 3.95 3.86 2dafA20 SER 14 HB3 -0.03 0.05 -0.00 -0.04 3.93 3.91 2dafA20 LEU 15 H -0.03 -0.12 -0.03 -0.55 8.37 7.64 2dafA20 LEU 15 HA -0.03 0.05 0.37 -0.75 4.35 3.98 2dafA20 LEU 15 HB2 -0.01 -0.12 0.15 -0.04 1.64 1.62 2dafA20 LEU 15 HB3 0.00 0.06 -0.03 -0.04 1.64 1.63 2dafA20 LEU 15 HG -0.04 -0.08 0.03 -0.04 1.64 1.51 2dafA20 LEU 15 HD13 -0.01 0.03 0.01 -0.04 0.93 0.92 2dafA20 LEU 15 HD23 -0.02 0.02 -0.25 -0.04 0.89 0.60 2dafA20 ALA 16 H 0.02 0.49 0.42 -0.55 8.40 8.79 2dafA20 ALA 16 HA 0.02 0.10 0.93 -0.75 4.34 4.63 2dafA20 ALA 16 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 2dafA20 THR 17 H 0.02 0.41 0.19 -0.55 8.28 8.35 2dafA20 THR 17 HA 0.03 0.05 0.65 -0.75 4.39 4.37 2dafA20 THR 17 HB 0.02 -0.02 0.18 -0.04 4.32 4.46 2dafA20 THR 17 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.09 2dafA20 VAL 18 H 0.04 0.34 0.20 -0.55 8.24 8.27 2dafA20 VAL 18 HA 0.02 0.07 0.90 -0.75 4.13 4.37 2dafA20 VAL 18 HB 0.02 0.10 0.16 -0.04 2.12 2.36 2dafA20 VAL 18 HG13 -0.06 0.01 -0.23 -0.04 0.97 0.65 2dafA20 VAL 18 HG23 0.05 -0.01 -0.22 -0.04 0.95 0.74 2dafA20 LYS 19 H 0.02 0.39 0.14 -0.55 8.42 8.41 2dafA20 LYS 19 HA 0.01 0.12 0.70 -0.75 4.32 4.40 2dafA20 LYS 19 HB2 0.02 0.15 0.36 -0.04 1.87 2.36 2dafA20 LYS 19 HB3 0.01 0.01 0.06 -0.04 1.79 1.82 2dafA20 LYS 19 HG2 0.02 -0.02 0.01 -0.04 1.46 1.42 2dafA20 LYS 19 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 2dafA20 LYS 19 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 2dafA20 LYS 19 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2dafA20 LYS 19 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.91 2dafA20 LYS 19 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2dafA20 VAL 20 H 0.00 0.69 0.43 -0.55 8.24 8.81 2dafA20 VAL 20 HA -0.07 0.15 0.95 -0.75 4.13 4.41 2dafA20 VAL 20 HB -0.01 -0.04 0.09 -0.04 2.12 2.12 2dafA20 VAL 20 HG13 -0.30 -0.01 -0.16 -0.04 0.97 0.46 2dafA20 VAL 20 HG23 -0.14 0.03 -0.16 -0.04 0.95 0.65 2dafA20 VAL 21 H -0.05 0.43 0.28 -0.55 8.24 8.35 2dafA20 VAL 21 HA -0.01 0.33 1.10 -0.75 4.13 4.79 2dafA20 VAL 21 HB -0.00 0.04 0.14 -0.04 2.12 2.26 2dafA20 VAL 21 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 2dafA20 VAL 21 HG23 0.00 -0.02 -0.24 -0.04 0.95 0.65 2dafA20 LEU 22 H 0.00 0.61 0.22 -0.55 8.37 8.65 2dafA20 LEU 22 HA -0.01 0.15 0.78 -0.75 4.35 4.52 2dafA20 LEU 22 HB2 0.02 -0.21 0.30 -0.04 1.64 1.71 2dafA20 LEU 22 HB3 0.02 -0.10 0.07 -0.04 1.64 1.59 2dafA20 LEU 22 HG 0.01 0.06 -0.04 -0.04 1.64 1.64 2dafA20 LEU 22 HD13 0.05 0.03 0.03 -0.04 0.93 0.99 2dafA20 LEU 22 HD23 0.00 0.02 -0.02 -0.04 0.89 0.84 2dafA20 ILE 23 H 0.05 0.61 0.42 -0.55 8.25 8.78 2dafA20 ILE 23 HA 0.03 0.10 0.50 -0.75 4.18 4.05 2dafA20 ILE 23 HB 0.16 0.17 0.33 -0.04 1.89 2.51 2dafA20 ILE 23 HG12 0.11 -0.03 -0.02 -0.04 1.49 1.52 2dafA20 ILE 23 HG13 0.12 -0.04 -0.07 -0.04 1.21 1.18 2dafA20 ILE 23 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 2dafA20 ILE 23 HD13 0.02 0.00 -0.03 -0.04 0.88 0.83 2dafA20 PRO 24 HA 0.02 0.12 0.41 -0.51 4.44 4.48 2dafA20 PRO 24 HB2 0.03 0.15 -0.01 -0.04 2.28 2.42 2dafA20 PRO 24 HB3 0.04 0.01 0.14 -0.04 2.02 2.16 2dafA20 PRO 24 HG2 0.05 0.05 -0.01 -0.04 2.03 2.07 2dafA20 PRO 24 HG3 0.08 -0.05 0.13 -0.04 2.03 2.14 2dafA20 PRO 24 HD2 0.06 -0.04 0.31 -0.04 3.68 3.97 2dafA20 PRO 24 HD3 0.11 0.10 0.32 -0.04 3.65 4.14 2dafA20 VAL 25 H 0.03 -0.09 -0.56 -0.55 8.24 7.07 2dafA20 VAL 25 HA 0.02 0.24 0.75 -0.75 4.13 4.38 2dafA20 VAL 25 HB 0.03 -0.22 0.07 -0.04 2.12 1.95 2dafA20 VAL 25 HG13 0.02 0.00 -0.11 -0.04 0.97 0.85 2dafA20 VAL 25 HG23 0.03 0.01 -0.36 -0.04 0.95 0.59 2dafA20 GLY 26 H 0.02 -0.04 0.00 -0.55 8.43 7.87 2dafA20 GLY 26 HA2 0.01 0.21 0.39 -0.51 4.01 4.11 2dafA20 GLY 26 HA3 0.01 0.16 0.75 -0.51 4.01 4.42 2dafA20 GLN 27 H 0.02 -0.08 -0.03 -0.55 8.47 7.84 2dafA20 GLN 27 HA 0.02 0.15 0.60 -0.75 4.36 4.37 2dafA20 GLN 27 HB2 0.02 0.03 0.01 -0.04 2.15 2.17 2dafA20 GLN 27 HB3 0.03 -0.07 0.05 -0.04 2.02 1.99 2dafA20 GLN 27 HG2 0.03 0.13 -0.11 -0.04 2.40 2.41 2dafA20 GLN 27 HG3 0.02 0.00 0.06 -0.04 2.39 2.44 2dafA20 GLN 27 HE21 0.06 -0.06 -0.08 -0.04 6.97 6.84 2dafA20 GLN 27 HE22 0.05 0.05 0.09 -0.04 7.69 7.84 2dafA20 GLU 28 H 0.02 0.15 0.22 -0.55 8.60 8.44 2dafA20 GLU 28 HA 0.01 0.30 1.08 -0.75 4.29 4.92 2dafA20 GLU 28 HB2 0.01 -0.04 0.16 -0.04 2.09 2.18 2dafA20 GLU 28 HB3 0.01 0.01 0.01 -0.04 1.99 1.99 2dafA20 GLU 28 HG2 0.01 0.03 -0.04 -0.04 2.34 2.29 2dafA20 GLU 28 HG3 0.01 0.05 -0.10 -0.04 2.34 2.26 2dafA20 ILE 29 H 0.02 0.80 0.42 -0.55 8.25 8.94 2dafA20 ILE 29 HA 0.04 0.16 0.96 -0.75 4.18 4.59 2dafA20 ILE 29 HB 0.12 -0.01 0.04 -0.04 1.89 1.99 2dafA20 ILE 29 HG12 0.07 0.07 -0.12 -0.04 1.49 1.46 2dafA20 ILE 29 HG13 0.07 -0.07 -0.51 -0.04 1.21 0.66 2dafA20 ILE 29 HG23 0.09 -0.02 -0.08 -0.04 0.93 0.88 2dafA20 ILE 29 HD13 0.22 -0.01 -0.09 -0.04 0.88 0.96 2dafA20 VAL 30 H 0.03 0.22 0.16 -0.55 8.24 8.10 2dafA20 VAL 30 HA 0.02 0.17 0.96 -0.75 4.13 4.54 2dafA20 VAL 30 HB 0.02 -0.01 0.09 -0.04 2.12 2.18 2dafA20 VAL 30 HG13 0.02 0.00 -0.20 -0.04 0.97 0.76 2dafA20 VAL 30 HG23 0.02 0.04 -0.19 -0.04 0.95 0.77 2dafA20 ILE 31 H 0.02 0.34 0.13 -0.55 8.25 8.20 2dafA20 ILE 31 HA 0.01 0.14 0.69 -0.75 4.18 4.27 2dafA20 ILE 31 HB -0.02 -0.00 -0.23 -0.04 1.89 1.59 2dafA20 ILE 31 HG12 0.01 0.18 -0.02 -0.04 1.49 1.61 2dafA20 ILE 31 HG13 -0.03 -0.02 0.12 -0.04 1.21 1.25 2dafA20 ILE 31 HG23 -0.00 0.02 -0.07 -0.04 0.93 0.84 2dafA20 ILE 31 HD13 -0.25 -0.02 -0.02 -0.04 0.88 0.54 2dafA20 PRO 32 HA 0.07 0.14 0.55 -0.51 4.44 4.68 2dafA20 PRO 32 HB2 0.04 -0.01 -0.02 -0.04 2.28 2.25 2dafA20 PRO 32 HB3 0.03 0.02 0.06 -0.04 2.02 2.08 2dafA20 PRO 32 HG2 0.05 0.03 0.12 -0.04 2.03 2.18 2dafA20 PRO 32 HG3 0.03 0.05 0.07 -0.04 2.03 2.13 2dafA20 PRO 32 HD2 0.02 0.12 0.25 -0.04 3.68 4.03 2dafA20 PRO 32 HD3 0.02 0.13 0.13 -0.04 3.65 3.89 2dafA20 PHE 33 H 0.13 0.43 0.40 -0.55 8.34 8.74 2dafA20 PHE 33 HA -0.01 0.11 0.73 -0.75 4.62 4.70 2dafA20 PHE 33 HB2 -0.00 0.11 -0.23 -0.04 3.15 2.99 2dafA20 PHE 33 HB3 -0.01 0.00 -0.04 -0.04 3.06 2.96 2dafA20 PHE 33 HD2 0.00 0.07 0.03 -0.04 7.28 7.35 2dafA20 PHE 33 HE2 0.07 0.04 -0.01 -0.04 7.38 7.44 2dafA20 PHE 33 HZ 0.15 -0.15 -0.02 -0.04 7.32 7.26 2dafA20 LYS 34 H -0.96 0.18 0.16 -0.55 8.42 7.24 2dafA20 LYS 34 HA -0.15 0.05 0.59 -0.75 4.32 4.06 2dafA20 LYS 34 HB2 -0.51 0.06 0.16 -0.04 1.87 1.54 2dafA20 LYS 34 HB3 -0.23 -0.13 -0.02 -0.04 1.79 1.37 2dafA20 LYS 34 HG2 -0.18 0.06 0.02 -0.04 1.46 1.32 2dafA20 LYS 34 HG3 -0.13 -0.03 0.01 -0.04 1.46 1.27 2dafA20 LYS 34 HD2 -0.13 -0.03 -0.15 -0.04 1.69 1.34 2dafA20 LYS 34 HD3 -0.27 0.01 0.02 -0.04 1.68 1.40 2dafA20 LYS 34 HE2 -0.14 -0.03 0.02 -0.04 2.99 2.80 2dafA20 LYS 34 HE3 -0.09 0.01 -0.00 -0.04 2.99 2.87 2dafA20 VAL 35 H -0.07 0.20 0.09 -0.55 8.24 7.91 2dafA20 VAL 35 HA -0.01 0.16 0.56 -0.75 4.13 4.09 2dafA20 VAL 35 HB -0.00 0.02 -0.13 -0.04 2.12 1.96 2dafA20 VAL 35 HG13 0.00 0.09 -0.19 -0.04 0.97 0.83 2dafA20 VAL 35 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.77 2dafA20 ASP 36 H -0.08 0.03 -0.09 -0.55 8.40 7.72 2dafA20 ASP 36 HA -0.02 0.16 0.73 -0.75 4.63 4.74 2dafA20 ASP 36 HB2 -0.03 0.05 0.14 -0.04 2.71 2.83 2dafA20 ASP 36 HB3 -0.03 0.02 0.03 -0.04 2.70 2.68 2dafA20 THR 37 H -0.11 0.15 -0.61 -0.55 8.28 7.15 2dafA20 THR 37 HA -0.02 0.16 0.93 -0.75 4.39 4.71 2dafA20 THR 37 HB -0.40 0.01 0.08 -0.04 4.32 3.97 2dafA20 THR 37 HG23 -0.02 -0.03 -0.00 -0.04 1.22 1.13 2dafA20 ILE 38 H 0.08 0.07 0.10 -0.55 8.25 7.96 2dafA20 ILE 38 HA 0.08 0.27 0.35 -0.75 4.18 4.13 2dafA20 ILE 38 HB 0.04 -0.12 0.18 -0.04 1.89 1.95 2dafA20 ILE 38 HG12 -0.00 0.04 -0.00 -0.04 1.49 1.48 2dafA20 ILE 38 HG13 0.18 -0.02 0.07 -0.04 1.21 1.40 2dafA20 ILE 38 HG23 0.03 0.01 -0.05 -0.04 0.93 0.87 2dafA20 ILE 38 HD13 0.09 -0.01 -0.26 -0.04 0.88 0.66 2dafA20 LEU 39 H 0.09 0.48 0.37 -0.55 8.37 8.76 2dafA20 LEU 39 HA 0.30 0.21 0.72 -0.75 4.35 4.83 2dafA20 LEU 39 HB2 0.01 0.14 0.09 -0.04 1.64 1.84 2dafA20 LEU 39 HB3 -0.04 -0.06 -0.02 -0.04 1.64 1.48 2dafA20 LEU 39 HG 0.09 0.02 -0.05 -0.04 1.64 1.66 2dafA20 LEU 39 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 2dafA20 LEU 39 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 2dafA20 LYS 40 H 0.02 0.13 0.09 -0.55 8.42 8.11 2dafA20 LYS 40 HA -0.08 0.05 0.34 -0.75 4.32 3.87 2dafA20 LYS 40 HB2 -0.11 -0.01 0.15 -0.04 1.87 1.85 2dafA20 LYS 40 HB3 -0.24 -0.07 0.09 -0.04 1.79 1.53 2dafA20 LYS 40 HG2 -0.23 0.06 -0.01 -0.04 1.46 1.24 2dafA20 LYS 40 HG3 -0.18 -0.00 -0.13 -0.04 1.46 1.10 2dafA20 LYS 40 HD2 -0.21 -0.04 0.06 -0.04 1.69 1.47 2dafA20 LYS 40 HD3 -0.18 0.01 0.04 -0.04 1.68 1.50 2dafA20 LYS 40 HE2 -0.25 0.05 -0.00 -0.04 2.99 2.75 2dafA20 LYS 40 HE3 -0.28 -0.03 -0.02 -0.04 2.99 2.63 2dafA20 TYR 41 H -0.04 0.11 -0.22 -0.55 8.29 7.59 2dafA20 TYR 41 HA 0.10 0.02 0.29 -0.75 4.56 4.21 2dafA20 TYR 41 HB2 0.36 0.05 -0.05 -0.04 3.06 3.38 2dafA20 TYR 41 HB3 0.27 0.07 -0.05 -0.04 2.98 3.23 2dafA20 TYR 41 HD2 0.07 0.03 -0.01 -0.04 7.15 7.19 2dafA20 TYR 41 HE2 0.01 0.01 0.00 -0.04 6.85 6.84 2dafA20 LEU 42 H 0.23 0.23 -0.49 -0.55 8.37 7.79 2dafA20 LEU 42 HA -0.02 0.04 0.46 -0.75 4.35 4.08 2dafA20 LEU 42 HB2 -1.72 -0.04 0.10 -0.04 1.64 -0.06 2dafA20 LEU 42 HB3 -0.39 0.06 0.10 -0.04 1.64 1.37 2dafA20 LEU 42 HG -0.19 -0.02 -0.13 -0.04 1.64 1.26 2dafA20 LEU 42 HD13 -0.52 0.00 -0.03 -0.04 0.93 0.34 2dafA20 LEU 42 HD23 -0.55 -0.00 -0.08 -0.04 0.89 0.22 2dafA20 LYS 43 H -0.01 0.54 0.03 -0.55 8.42 8.44 2dafA20 LYS 43 HA 0.00 0.03 0.31 -0.75 4.32 3.91 2dafA20 LYS 43 HB2 -0.06 -0.04 -0.04 -0.04 1.87 1.69 2dafA20 LYS 43 HB3 -0.05 -0.07 0.18 -0.04 1.79 1.81 2dafA20 LYS 43 HG2 0.01 -0.07 -0.14 -0.04 1.46 1.22 2dafA20 LYS 43 HG3 -0.01 0.02 -0.08 -0.04 1.46 1.34 2dafA20 LYS 43 HD2 -0.11 -0.13 -0.06 -0.04 1.69 1.35 2dafA20 LYS 43 HD3 -0.05 0.13 -0.03 -0.04 1.68 1.68 2dafA20 LYS 43 HE2 -0.09 -0.04 -0.15 -0.04 2.99 2.67 2dafA20 LYS 43 HE3 -0.08 -0.01 -0.09 -0.04 2.99 2.77 2dafA20 ASP 44 H 0.05 0.38 -0.04 -0.55 8.40 8.24 2dafA20 ASP 44 HA 0.15 -0.07 0.36 -0.75 4.63 4.32 2dafA20 ASP 44 HB2 0.08 0.10 0.01 -0.04 2.71 2.86 2dafA20 ASP 44 HB3 0.08 0.01 -0.04 -0.04 2.70 2.71 2dafA20 HIS 45 H 0.24 0.39 -0.36 -0.55 8.41 8.14 2dafA20 HIS 45 HA 0.16 -0.05 0.30 -0.75 4.63 4.29 2dafA20 HIS 45 HB2 0.10 0.18 0.22 -0.04 3.26 3.72 2dafA20 HIS 45 HB3 0.10 0.18 0.08 -0.04 3.20 3.52 2dafA20 HIS 45 HD2 -0.30 0.00 -0.11 -0.04 6.97 6.51 2dafA20 HIS 45 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 2dafA20 PHE 46 H 0.41 0.47 -0.56 -0.55 8.34 8.10 2dafA20 PHE 46 HA 0.05 0.08 0.72 -0.75 4.62 4.71 2dafA20 PHE 46 HB2 0.00 0.14 0.16 -0.04 3.15 3.42 2dafA20 PHE 46 HB3 -0.01 -0.06 -0.05 -0.04 3.06 2.90 2dafA20 PHE 46 HD2 -0.03 0.15 -0.02 -0.04 7.28 7.34 2dafA20 PHE 46 HE2 -0.12 -0.02 -0.08 -0.04 7.38 7.12 2dafA20 PHE 46 HZ -0.10 -0.03 -0.11 -0.04 7.32 7.05 2dafA20 SER 47 H 0.22 0.44 0.13 -0.55 8.46 8.70 2dafA20 SER 47 HA 0.07 -0.00 0.28 -0.75 4.49 4.08 2dafA20 SER 47 HB2 0.15 -0.15 0.19 -0.04 3.95 4.09 2dafA20 SER 47 HB3 0.07 0.14 0.04 -0.04 3.93 4.14 2dafA20 HIS 48 H 0.21 0.26 -0.06 -0.55 8.41 8.28 2dafA20 HIS 48 HA 0.01 -0.00 0.27 -0.75 4.63 4.15 2dafA20 HIS 48 HB2 -0.00 -0.03 -0.01 -0.04 3.26 3.19 2dafA20 HIS 48 HB3 0.01 -0.06 0.02 -0.04 3.20 3.13 2dafA20 HIS 48 HD2 -0.02 -0.03 -0.20 -0.04 6.97 6.67 2dafA20 HIS 48 HE1 -0.22 0.02 0.08 -0.04 7.75 7.59 2dafA20 LEU 49 H -0.96 0.20 -0.36 -0.55 8.37 6.71 2dafA20 LEU 49 HA -0.59 -0.04 0.35 -0.75 4.35 3.31 2dafA20 LEU 49 HB2 -0.57 0.15 0.23 -0.04 1.64 1.42 2dafA20 LEU 49 HB3 -0.23 0.02 0.25 -0.04 1.64 1.64 2dafA20 LEU 49 HG -0.17 -0.05 0.03 -0.04 1.64 1.41 2dafA20 LEU 49 HD13 -0.09 -0.01 -0.24 -0.04 0.93 0.55 2dafA20 LEU 49 HD23 -0.15 -0.02 0.04 -0.04 0.89 0.72 2dafA20 LEU 50 H -0.08 0.70 0.01 -0.55 8.37 8.46 2dafA20 LEU 50 HA -0.01 -0.03 0.32 -0.75 4.35 3.88 2dafA20 LEU 50 HB2 0.04 0.06 0.02 -0.04 1.64 1.71 2dafA20 LEU 50 HB3 0.04 -0.07 0.01 -0.04 1.64 1.59 2dafA20 LEU 50 HG 0.08 0.05 0.00 -0.04 1.64 1.73 2dafA20 LEU 50 HD13 0.12 -0.03 -0.20 -0.04 0.93 0.78 2dafA20 LEU 50 HD23 0.08 -0.06 -0.06 -0.04 0.89 0.81 2dafA20 GLY 51 H -0.04 0.44 -0.56 -0.55 8.43 7.72 2dafA20 GLY 51 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 2dafA20 GLY 51 HA3 0.02 0.07 0.67 -0.51 4.01 4.27 2dafA20 ILE 52 H 0.02 0.35 -0.07 -0.55 8.25 8.00 2dafA20 ILE 52 HA 0.03 0.22 0.87 -0.75 4.18 4.55 2dafA20 ILE 52 HB -0.00 -0.03 -0.02 -0.04 1.89 1.80 2dafA20 ILE 52 HG12 0.04 0.01 -0.12 -0.04 1.49 1.38 2dafA20 ILE 52 HG13 0.00 -0.10 -0.29 -0.04 1.21 0.79 2dafA20 ILE 52 HG23 0.16 0.06 -0.34 -0.04 0.93 0.77 2dafA20 ILE 52 HD13 0.06 0.01 -0.21 -0.04 0.88 0.69 2dafA20 PRO 53 HA -0.21 0.07 0.42 -0.51 4.44 4.21 2dafA20 PRO 53 HB2 -0.37 -0.18 0.05 -0.04 2.28 1.73 2dafA20 PRO 53 HB3 -0.30 0.11 0.10 -0.04 2.02 1.89 2dafA20 PRO 53 HG2 -0.74 -0.11 0.12 -0.04 2.03 1.26 2dafA20 PRO 53 HG3 -0.84 0.11 0.08 -0.04 2.03 1.34 2dafA20 PRO 53 HD2 -0.69 0.14 0.20 -0.04 3.68 3.29 2dafA20 PRO 53 HD3 -0.37 0.25 0.16 -0.04 3.65 3.65 2dafA20 HIS 54 H -0.35 0.17 0.16 -0.55 8.41 7.84 2dafA20 HIS 54 HA -0.05 0.13 0.37 -0.75 4.63 4.33 2dafA20 HIS 54 HB2 -0.04 0.05 0.05 -0.04 3.26 3.28 2dafA20 HIS 54 HB3 -0.01 -0.01 0.05 -0.04 3.20 3.18 2dafA20 HIS 54 HD2 -0.02 0.01 0.03 -0.04 6.97 6.95 2dafA20 HIS 54 HE1 -0.03 0.02 -0.04 -0.04 7.75 7.66 2dafA20 SER 55 H -0.37 -0.06 -0.52 -0.55 8.46 6.96 2dafA20 SER 55 HA 0.06 0.07 0.36 -0.75 4.49 4.22 2dafA20 SER 55 HB2 -0.21 -0.04 0.07 -0.04 3.95 3.73 2dafA20 SER 55 HB3 -0.16 -0.03 0.05 -0.04 3.93 3.74 2dafA20 VAL 56 H -0.14 0.12 -0.11 -0.55 8.24 7.55 2dafA20 VAL 56 HA 0.02 0.07 0.49 -0.75 4.13 3.96 2dafA20 VAL 56 HB 0.08 -0.23 0.05 -0.04 2.12 1.98 2dafA20 VAL 56 HG13 0.04 -0.01 0.03 -0.04 0.97 0.98 2dafA20 VAL 56 HG23 -0.10 0.06 0.03 -0.04 0.95 0.91 2dafA20 LEU 57 H -0.04 0.16 -0.23 -0.55 8.37 7.71 2dafA20 LEU 57 HA -0.05 0.06 0.64 -0.75 4.35 4.24 2dafA20 LEU 57 HB2 -0.02 -0.00 -0.01 -0.04 1.64 1.57 2dafA20 LEU 57 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.59 2dafA20 LEU 57 HG -0.10 0.01 -0.42 -0.04 1.64 1.09 2dafA20 LEU 57 HD13 -0.14 0.06 0.04 -0.04 0.93 0.84 2dafA20 LEU 57 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.74 2dafA20 GLN 58 H -0.37 0.65 0.44 -0.55 8.47 8.65 2dafA20 GLN 58 HA -0.19 0.17 0.81 -0.75 4.36 4.40 2dafA20 GLN 58 HB2 -0.77 -0.04 -0.06 -0.04 2.15 1.23 2dafA20 GLN 58 HB3 -0.25 -0.06 0.05 -0.04 2.02 1.72 2dafA20 GLN 58 HG2 -0.06 0.14 -0.72 -0.04 2.40 1.72 2dafA20 GLN 58 HG3 0.04 -0.06 -0.09 -0.04 2.39 2.24 2dafA20 GLN 58 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.94 2dafA20 GLN 58 HE22 0.02 -0.08 0.03 -0.04 7.69 7.61 2dafA20 ILE 59 H -0.21 0.23 0.13 -0.55 8.25 7.84 2dafA20 ILE 59 HA -0.27 0.30 1.09 -0.75 4.18 4.54 2dafA20 ILE 59 HB -0.13 -0.08 0.04 -0.04 1.89 1.68 2dafA20 ILE 59 HG12 -0.22 0.11 -0.14 -0.04 1.49 1.20 2dafA20 ILE 59 HG13 -0.17 -0.07 -0.42 -0.04 1.21 0.50 2dafA20 ILE 59 HG23 -0.12 0.01 -0.16 -0.04 0.93 0.61 2dafA20 ILE 59 HD13 -0.16 -0.01 -0.15 -0.04 0.88 0.52 2dafA20 ARG 60 H -0.07 0.60 0.30 -0.55 8.46 8.73 2dafA20 ARG 60 HA 0.04 0.33 1.10 -0.75 4.34 5.05 2dafA20 ARG 60 HB2 0.29 0.01 -0.08 -0.04 1.90 2.07 2dafA20 ARG 60 HB3 0.15 -0.03 0.10 -0.04 1.80 1.98 2dafA20 ARG 60 HG2 0.05 -0.15 -0.20 -0.04 1.67 1.33 2dafA20 ARG 60 HG3 0.07 0.14 -0.13 -0.04 1.67 1.72 2dafA20 ARG 60 HD2 0.10 -0.00 -0.09 -0.04 3.22 3.18 2dafA20 ARG 60 HD3 0.05 0.01 -0.13 -0.04 3.22 3.11 2dafA20 TYR 61 H 0.06 0.77 0.33 -0.55 8.29 8.89 2dafA20 TYR 61 HA -0.04 0.15 0.99 -0.75 4.56 4.90 2dafA20 TYR 61 HB2 -0.10 0.01 -0.10 -0.04 3.06 2.84 2dafA20 TYR 61 HB3 -0.17 0.00 0.03 -0.04 2.98 2.80 2dafA20 TYR 61 HD2 -0.12 0.05 -0.07 -0.04 7.15 6.97 2dafA20 TYR 61 HE2 -0.00 -0.01 -0.08 -0.04 6.85 6.72 2dafA20 SER 62 H -0.39 0.26 0.19 -0.55 8.46 7.97 2dafA20 SER 62 HA -0.29 0.06 0.35 -0.75 4.49 3.86 2dafA20 SER 62 HB2 -1.09 -0.02 -0.13 -0.04 3.95 2.66 2dafA20 SER 62 HB3 -0.28 0.13 0.13 -0.04 3.93 3.87 2dafA20 GLY 63 H -0.08 0.00 -0.42 -0.55 8.43 7.39 2dafA20 GLY 63 HA2 -0.01 -0.02 0.21 -0.51 4.01 3.68 2dafA20 GLY 63 HA3 -0.03 0.13 0.47 -0.51 4.01 4.07 2dafA20 LYS 64 H -0.02 0.33 -0.36 -0.55 8.42 7.82 2dafA20 LYS 64 HA 0.05 0.19 0.92 -0.75 4.32 4.72 2dafA20 LYS 64 HB2 0.05 0.17 0.05 -0.04 1.87 2.10 2dafA20 LYS 64 HB3 0.13 -0.05 -0.01 -0.04 1.79 1.82 2dafA20 LYS 64 HG2 0.07 -0.01 -0.05 -0.04 1.46 1.42 2dafA20 LYS 64 HG3 0.03 0.13 -0.27 -0.04 1.46 1.30 2dafA20 LYS 64 HD2 0.26 -0.05 -0.02 -0.04 1.69 1.84 2dafA20 LYS 64 HD3 0.10 -0.02 -0.01 -0.04 1.68 1.72 2dafA20 LYS 64 HE2 0.03 0.07 0.00 -0.04 2.99 3.05 2dafA20 LYS 64 HE3 0.25 -0.05 -0.03 -0.04 2.99 3.12 2dafA20 ILE 65 H 0.07 0.18 0.12 -0.55 8.25 8.07 2dafA20 ILE 65 HA 0.03 0.17 0.92 -0.75 4.18 4.55 2dafA20 ILE 65 HB 0.05 -0.03 0.23 -0.04 1.89 2.10 2dafA20 ILE 65 HG12 0.06 -0.03 -0.04 -0.04 1.49 1.44 2dafA20 ILE 65 HG13 0.07 0.01 0.01 -0.04 1.21 1.25 2dafA20 ILE 65 HG23 0.03 0.01 0.01 -0.04 0.93 0.94 2dafA20 ILE 65 HD13 0.11 0.01 -0.15 -0.04 0.88 0.81 2dafA20 LEU 66 H -0.03 0.37 0.26 -0.55 8.37 8.42 2dafA20 LEU 66 HA 0.04 0.07 0.39 -0.75 4.35 4.09 2dafA20 LEU 66 HB2 -0.08 0.02 0.02 -0.04 1.64 1.56 2dafA20 LEU 66 HB3 -0.08 -0.08 0.10 -0.04 1.64 1.55 2dafA20 LEU 66 HG -0.08 0.05 -0.04 -0.04 1.64 1.53 2dafA20 LEU 66 HD13 -0.18 -0.01 -0.13 -0.04 0.93 0.57 2dafA20 LEU 66 HD23 -0.61 0.00 -0.14 -0.04 0.89 0.10 2dafA20 LYS 67 H 0.04 0.25 0.17 -0.55 8.42 8.31 2dafA20 LYS 67 HA -0.02 0.15 0.48 -0.75 4.32 4.18 2dafA20 LYS 67 HB2 0.04 0.01 -0.15 -0.04 1.87 1.73 2dafA20 LYS 67 HB3 0.01 -0.21 0.12 -0.04 1.79 1.66 2dafA20 LYS 67 HG2 0.00 0.05 0.23 -0.04 1.46 1.70 2dafA20 LYS 67 HG3 0.03 0.22 -0.21 -0.04 1.46 1.46 2dafA20 LYS 67 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 2dafA20 LYS 67 HD3 0.00 -0.10 0.06 -0.04 1.68 1.61 2dafA20 LYS 67 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2dafA20 LYS 67 HE3 0.01 0.05 0.04 -0.04 2.99 3.05 2dafA20 ASN 68 H -0.03 0.21 0.17 -0.55 8.53 8.33 2dafA20 ASN 68 HA -0.02 -0.11 0.62 -0.75 4.76 4.49 2dafA20 ASN 68 HB2 -0.10 0.02 0.17 -0.04 2.88 2.93 2dafA20 ASN 68 HB3 -0.06 0.04 0.26 -0.04 2.79 2.99 2dafA20 ASN 68 HD21 -0.07 0.06 -0.00 -0.04 7.03 6.98 2dafA20 ASN 68 HD22 -0.07 0.04 0.07 -0.04 7.74 7.74 2dafA20 ASN 69 H -0.02 0.12 0.12 -0.55 8.53 8.20 2dafA20 ASN 69 HA -0.00 0.04 0.34 -0.75 4.76 4.38 2dafA20 ASN 69 HB2 -0.01 0.01 0.13 -0.04 2.88 2.97 2dafA20 ASN 69 HB3 -0.00 -0.03 0.07 -0.04 2.79 2.79 2dafA20 ASN 69 HD21 -0.00 -0.03 0.09 -0.04 7.03 7.05 2dafA20 ASN 69 HD22 -0.00 0.02 0.01 -0.04 7.74 7.73 2dafA20 GLU 70 H 0.03 -0.18 -1.10 -0.55 8.60 6.80 2dafA20 GLU 70 HA 0.03 0.08 0.49 -0.75 4.29 4.13 2dafA20 GLU 70 HB2 0.09 -0.11 -0.05 -0.04 2.09 1.98 2dafA20 GLU 70 HB3 0.20 0.07 -0.07 -0.04 1.99 2.14 2dafA20 GLU 70 HG2 0.15 0.07 -0.06 -0.04 2.34 2.45 2dafA20 GLU 70 HG3 -0.00 0.06 -0.03 -0.04 2.34 2.32 2dafA20 THR 71 H 0.05 0.13 0.16 -0.55 8.28 8.07 2dafA20 THR 71 HA 0.07 0.26 0.83 -0.75 4.39 4.79 2dafA20 THR 71 HB 0.03 -0.16 -0.04 -0.04 4.32 4.11 2dafA20 THR 71 HG23 0.02 0.12 -0.29 -0.04 1.22 1.03 2dafA20 LEU 72 H 0.05 0.36 0.10 -0.55 8.37 8.33 2dafA20 LEU 72 HA -0.01 0.09 0.41 -0.75 4.35 4.08 2dafA20 LEU 72 HB2 0.02 0.11 0.24 -0.04 1.64 1.96 2dafA20 LEU 72 HB3 -0.03 -0.00 -0.03 -0.04 1.64 1.54 2dafA20 LEU 72 HG 0.06 0.03 -0.06 -0.04 1.64 1.63 2dafA20 LEU 72 HD13 -0.16 -0.01 -0.08 -0.04 0.93 0.64 2dafA20 LEU 72 HD23 0.16 0.01 0.01 -0.04 0.89 1.04 2dafA20 VAL 73 H 0.02 0.42 0.06 -0.55 8.24 8.20 2dafA20 VAL 73 HA 0.02 0.15 0.58 -0.75 4.13 4.13 2dafA20 VAL 73 HB 0.01 0.02 0.08 -0.04 2.12 2.18 2dafA20 VAL 73 HG13 -0.00 0.02 -0.06 -0.04 0.97 0.88 2dafA20 VAL 73 HG23 0.00 0.02 -0.04 -0.04 0.95 0.89 2dafA20 GLN 74 H 0.03 0.04 -0.68 -0.55 8.47 7.32 2dafA20 GLN 74 HA -0.02 0.13 0.47 -0.75 4.36 4.19 2dafA20 GLN 74 HB2 -0.00 0.07 0.13 -0.04 2.15 2.30 2dafA20 GLN 74 HB3 -0.08 0.03 0.04 -0.04 2.02 1.97 2dafA20 GLN 74 HG2 -0.00 -0.05 -0.06 -0.04 2.40 2.25 2dafA20 GLN 74 HG3 -0.00 -0.04 0.05 -0.04 2.39 2.36 2dafA20 GLN 74 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 2dafA20 GLN 74 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.63 2dafA20 HIS 75 H 0.12 0.24 -0.30 -0.55 8.41 7.92 2dafA20 HIS 75 HA 0.05 0.13 0.66 -0.75 4.63 4.72 2dafA20 HIS 75 HB2 -0.01 0.05 0.09 -0.04 3.26 3.36 2dafA20 HIS 75 HB3 0.15 0.01 -0.05 -0.04 3.20 3.26 2dafA20 HIS 75 HD2 0.00 0.09 -0.10 -0.04 6.97 6.92 2dafA20 HIS 75 HE1 0.06 0.01 -0.12 -0.04 7.75 7.65 2dafA20 GLY 76 H 0.09 0.08 -0.22 -0.55 8.43 7.83 2dafA20 GLY 76 HA2 0.06 0.04 0.20 -0.51 4.01 3.80 2dafA20 GLY 76 HA3 0.10 0.19 0.92 -0.51 4.01 4.71 2dafA20 VAL 77 H 0.04 0.11 0.19 -0.55 8.24 8.04 2dafA20 VAL 77 HA 0.05 0.18 0.89 -0.75 4.13 4.49 2dafA20 VAL 77 HB -0.00 -0.17 -0.42 -0.04 2.12 1.49 2dafA20 VAL 77 HG13 -0.00 -0.01 -0.18 -0.04 0.97 0.74 2dafA20 VAL 77 HG23 -0.06 -0.00 -0.29 -0.04 0.95 0.56 2dafA20 LYS 78 H 0.03 0.16 0.08 -0.55 8.42 8.13 2dafA20 LYS 78 HA 0.01 0.17 0.87 -0.75 4.32 4.62 2dafA20 LYS 78 HB2 0.02 -0.04 0.03 -0.04 1.87 1.84 2dafA20 LYS 78 HB3 0.01 0.16 0.01 -0.04 1.79 1.94 2dafA20 LYS 78 HG2 0.01 0.02 0.00 -0.04 1.46 1.45 2dafA20 LYS 78 HG3 0.02 -0.04 -0.17 -0.04 1.46 1.23 2dafA20 LYS 78 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2dafA20 LYS 78 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2dafA20 LYS 78 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 2dafA20 LYS 78 HE3 0.01 0.09 0.04 -0.04 2.99 3.08 2dafA20 PRO 79 HA -0.00 0.13 0.50 -0.51 4.44 4.55 2dafA20 PRO 79 HB2 -0.01 0.34 0.21 -0.04 2.28 2.78 2dafA20 PRO 79 HB3 -0.01 -0.15 0.28 -0.04 2.02 2.09 2dafA20 PRO 79 HG2 0.00 0.06 0.14 -0.04 2.03 2.18 2dafA20 PRO 79 HG3 -0.00 -0.02 0.13 -0.04 2.03 2.09 2dafA20 PRO 79 HD2 0.00 0.08 0.23 -0.04 3.68 3.95 2dafA20 PRO 79 HD3 0.00 0.10 0.21 -0.04 3.65 3.92 2dafA20 GLN 80 H 0.00 0.48 0.12 -0.55 8.47 8.53 2dafA20 GLN 80 HA 0.01 0.04 0.45 -0.75 4.36 4.10 2dafA20 GLN 80 HB2 0.00 0.21 -0.01 -0.04 2.15 2.32 2dafA20 GLN 80 HB3 0.01 -0.12 0.23 -0.04 2.02 2.10 2dafA20 GLN 80 HG2 0.00 -0.03 0.01 -0.04 2.40 2.33 2dafA20 GLN 80 HG3 -0.00 0.14 -0.20 -0.04 2.39 2.28 2dafA20 GLN 80 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2dafA20 GLN 80 HE22 0.00 -0.07 -0.02 -0.04 7.69 7.56 2dafA20 GLU 81 H 0.01 0.09 0.05 -0.55 8.60 8.21 2dafA20 GLU 81 HA 0.02 0.20 0.92 -0.75 4.29 4.67 2dafA20 GLU 81 HB2 0.03 -0.02 0.07 -0.04 2.09 2.12 2dafA20 GLU 81 HB3 0.02 0.10 -0.29 -0.04 1.99 1.78 2dafA20 GLU 81 HG2 0.02 0.13 -0.03 -0.04 2.34 2.42 2dafA20 GLU 81 HG3 0.03 -0.00 -0.54 -0.04 2.34 1.78 2dafA20 ILE 82 H 0.03 0.18 0.19 -0.55 8.25 8.10 2dafA20 ILE 82 HA 0.03 0.41 1.14 -0.75 4.18 5.00 2dafA20 ILE 82 HB 0.02 -0.02 0.14 -0.04 1.89 1.99 2dafA20 ILE 82 HG12 0.02 0.00 -0.01 -0.04 1.49 1.45 2dafA20 ILE 82 HG13 0.02 -0.01 -0.20 -0.04 1.21 0.97 2dafA20 ILE 82 HG23 0.02 0.01 -0.00 -0.04 0.93 0.92 2dafA20 ILE 82 HD13 0.02 -0.00 -0.02 -0.04 0.88 0.84 2dafA20 VAL 83 H 0.04 0.49 0.39 -0.55 8.24 8.61 2dafA20 VAL 83 HA 0.09 0.20 0.87 -0.75 4.13 4.54 2dafA20 VAL 83 HB 0.23 -0.05 0.12 -0.04 2.12 2.38 2dafA20 VAL 83 HG13 0.05 0.04 -0.29 -0.04 0.97 0.72 2dafA20 VAL 83 HG23 0.00 -0.03 -0.11 -0.04 0.95 0.77 2dafA20 GLN 84 H 0.19 0.20 0.15 -0.55 8.47 8.46 2dafA20 GLN 84 HA 0.04 0.23 0.91 -0.75 4.36 4.80 2dafA20 GLN 84 HB2 0.04 0.01 -0.17 -0.04 2.15 1.98 2dafA20 GLN 84 HB3 0.04 -0.05 0.11 -0.04 2.02 2.08 2dafA20 GLN 84 HG2 0.02 0.09 -0.14 -0.04 2.40 2.33 2dafA20 GLN 84 HG3 0.02 0.01 0.01 -0.04 2.39 2.38 2dafA20 GLN 84 HE21 0.01 0.04 -0.12 -0.04 6.97 6.86 2dafA20 GLN 84 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.58 2dafA20 VAL 85 H 0.02 0.71 0.32 -0.55 8.24 8.75 2dafA20 VAL 85 HA 0.13 0.17 1.09 -0.75 4.13 4.76 2dafA20 VAL 85 HB -0.02 0.02 0.07 -0.04 2.12 2.15 2dafA20 VAL 85 HG13 -0.00 -0.04 -0.21 -0.04 0.97 0.67 2dafA20 VAL 85 HG23 -0.09 0.01 -0.05 -0.04 0.95 0.77 2dafA20 GLU 86 H 0.02 0.56 0.39 -0.55 8.60 9.02 2dafA20 GLU 86 HA -0.01 0.28 1.14 -0.75 4.29 4.95 2dafA20 GLU 86 HB2 0.07 -0.01 0.16 -0.04 2.09 2.27 2dafA20 GLU 86 HB3 0.10 0.01 0.01 -0.04 1.99 2.07 2dafA20 GLU 86 HG2 0.03 -0.02 -0.06 -0.04 2.34 2.25 2dafA20 GLU 86 HG3 0.02 0.07 -0.05 -0.04 2.34 2.35 2dafA20 ILE 87 H -0.03 0.65 0.43 -0.55 8.25 8.75 2dafA20 ILE 87 HA -0.21 0.27 1.16 -0.75 4.18 4.64 2dafA20 ILE 87 HB -0.16 -0.02 0.08 -0.04 1.89 1.75 2dafA20 ILE 87 HG12 -0.29 0.08 -0.02 -0.04 1.49 1.22 2dafA20 ILE 87 HG13 -0.27 -0.07 -0.27 -0.04 1.21 0.56 2dafA20 ILE 87 HG23 -0.17 -0.01 -0.05 -0.04 0.93 0.67 2dafA20 ILE 87 HD13 -0.70 0.00 -0.10 -0.04 0.88 0.05 2dafA20 PHE 88 H -0.38 0.56 0.36 -0.55 8.34 8.32 2dafA20 PHE 88 HA -0.02 0.04 0.59 -0.75 4.62 4.48 2dafA20 PHE 88 HB2 -0.01 0.01 0.14 -0.04 3.15 3.25 2dafA20 PHE 88 HB3 -0.02 0.06 -0.20 -0.04 3.06 2.86 2dafA20 PHE 88 HD2 -0.01 0.01 -0.53 -0.04 7.28 6.72 2dafA20 PHE 88 HE2 -0.01 -0.00 -0.21 -0.04 7.38 7.12 2dafA20 PHE 88 HZ -0.00 0.01 -0.16 -0.04 7.32 7.13 2dafA20 SER 89 H 0.31 0.19 0.16 -0.55 8.46 8.57 2dafA20 SER 89 HA 0.10 0.21 0.92 -0.75 4.49 4.98 2dafA20 SER 89 HB2 0.09 0.02 -0.12 -0.04 3.95 3.90 2dafA20 SER 89 HB3 0.12 -0.05 -0.06 -0.04 3.93 3.90 2dafA20 THR 90 H 0.15 0.82 0.19 -0.55 8.28 8.89 2dafA20 THR 90 HA 0.19 0.05 0.42 -0.75 4.39 4.30 2dafA20 THR 90 HB 0.09 -0.04 0.04 -0.04 4.32 4.38 2dafA20 THR 90 HG23 0.17 0.03 0.04 -0.04 1.22 1.42 2dafA20 ASN 91 H 0.11 0.08 -0.25 -0.55 8.53 7.93 2dafA20 ASN 91 HA 0.06 0.27 0.90 -0.75 4.76 5.23 2dafA20 ASN 91 HB2 0.09 0.04 -0.07 -0.04 2.88 2.90 2dafA20 ASN 91 HB3 0.14 -0.07 0.19 -0.04 2.79 3.00 2dafA20 ASN 91 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 2dafA20 ASN 91 HD22 0.04 0.10 -0.00 -0.04 7.74 7.84 2dafA20 PRO 92 HA 0.07 0.13 0.10 -0.51 4.44 4.23 2dafA20 PRO 92 HB2 0.03 0.08 -0.04 -0.04 2.28 2.31 2dafA20 PRO 92 HB3 0.05 -0.01 0.08 -0.04 2.02 2.09 2dafA20 PRO 92 HG2 0.02 0.02 -0.01 -0.04 2.03 2.02 2dafA20 PRO 92 HG3 0.02 0.08 0.02 -0.04 2.03 2.11 2dafA20 PRO 92 HD2 0.04 0.12 0.13 -0.04 3.68 3.92 2dafA20 PRO 92 HD3 0.06 0.36 -0.26 -0.04 3.65 3.77 2dafA20 ASP 93 H 0.02 0.05 -0.38 -0.55 8.40 7.54 2dafA20 ASP 93 HA -0.01 0.13 0.38 -0.75 4.63 4.38 2dafA20 ASP 93 HB2 -0.00 -0.07 0.02 -0.04 2.71 2.61 2dafA20 ASP 93 HB3 -0.02 0.05 -0.04 -0.04 2.70 2.64 2dafA20 LEU 94 H -0.01 0.02 -0.33 -0.55 8.37 7.51 2dafA20 LEU 94 HA -0.22 0.16 0.68 -0.75 4.35 4.21 2dafA20 LEU 94 HB2 0.02 -0.03 0.12 -0.04 1.64 1.71 2dafA20 LEU 94 HB3 -0.61 0.02 -0.02 -0.04 1.64 0.99 2dafA20 LEU 94 HG -0.05 -0.06 -0.10 -0.04 1.64 1.40 2dafA20 LEU 94 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 2dafA20 LEU 94 HD23 -0.13 0.02 -0.01 -0.04 0.89 0.73 2dafA20 TYR 95 H 0.10 0.31 -0.03 -0.55 8.29 8.11 2dafA20 TYR 95 HA 0.01 0.30 0.85 -0.75 4.56 4.96 2dafA20 TYR 95 HB2 0.01 -0.12 0.14 -0.04 3.06 3.05 2dafA20 TYR 95 HB3 0.01 0.04 0.03 -0.04 2.98 3.02 2dafA20 TYR 95 HD2 0.00 0.05 0.01 -0.04 7.15 7.18 2dafA20 TYR 95 HE2 -0.01 0.00 -0.01 -0.04 6.85 6.80 2dafA20 PRO 96 HA 0.06 -0.15 0.49 -0.51 4.44 4.33 2dafA20 PRO 96 HB2 0.03 0.03 -0.07 -0.04 2.28 2.22 2dafA20 PRO 96 HB3 0.02 0.17 0.13 -0.04 2.02 2.29 2dafA20 PRO 96 HG2 0.02 -0.03 -0.01 -0.04 2.03 1.97 2dafA20 PRO 96 HG3 -0.00 0.04 -0.01 -0.04 2.03 2.01 2dafA20 PRO 96 HD2 -0.00 0.13 -0.00 -0.04 3.68 3.76 2dafA20 PRO 96 HD3 -0.03 0.19 -0.57 -0.04 3.65 3.20 2dafA20 VAL 97 H 0.06 0.01 0.16 -0.55 8.24 7.92 2dafA20 VAL 97 HA 0.06 0.11 0.48 -0.75 4.13 4.02 2dafA20 VAL 97 HB 0.05 -0.07 0.06 -0.04 2.12 2.13 2dafA20 VAL 97 HG13 0.04 0.05 -0.05 -0.04 0.97 0.97 2dafA20 VAL 97 HG23 0.07 -0.02 -0.04 -0.04 0.95 0.91 2dafA20 ARG 98 H 0.05 0.13 0.12 -0.55 8.46 8.20 2dafA20 ARG 98 HA 0.03 0.20 0.83 -0.75 4.34 4.65 2dafA20 ARG 98 HB2 0.02 -0.10 0.15 -0.04 1.90 1.94 2dafA20 ARG 98 HB3 0.03 0.10 -0.08 -0.04 1.80 1.80 2dafA20 ARG 98 HG2 0.03 -0.09 0.02 -0.04 1.67 1.59 2dafA20 ARG 98 HG3 0.02 0.07 -0.22 -0.04 1.67 1.50 2dafA20 ARG 98 HD2 0.02 0.02 0.01 -0.04 3.22 3.22 2dafA20 ARG 98 HD3 0.01 0.19 0.07 -0.04 3.22 3.45 2dafA20 ARG 99 H 0.02 0.16 0.13 -0.55 8.46 8.23 2dafA20 ARG 99 HA 0.04 0.12 0.83 -0.75 4.34 4.57 2dafA20 ARG 99 HB2 0.02 -0.00 -0.00 -0.04 1.90 1.88 2dafA20 ARG 99 HB3 0.02 0.00 0.08 -0.04 1.80 1.86 2dafA20 ARG 99 HG2 0.02 -0.03 -0.33 -0.04 1.67 1.28 2dafA20 ARG 99 HG3 0.03 0.01 -0.05 -0.04 1.67 1.62 2dafA20 ARG 99 HD2 0.02 0.02 -0.06 -0.04 3.22 3.15 2dafA20 ARG 99 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 2dafA20 ILE 100 H 0.04 0.14 0.13 -0.55 8.25 8.01 2dafA20 ILE 100 HA 0.01 0.19 0.93 -0.75 4.18 4.56 2dafA20 ILE 100 HB 0.04 -0.05 0.06 -0.04 1.89 1.89 2dafA20 ILE 100 HG12 -0.01 0.09 -0.14 -0.04 1.49 1.39 2dafA20 ILE 100 HG13 0.05 -0.07 -0.33 -0.04 1.21 0.82 2dafA20 ILE 100 HG23 -0.03 -0.01 -0.02 -0.04 0.93 0.83 2dafA20 ILE 100 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.80 2dafA20 ASP 101 H 0.00 0.15 0.13 -0.55 8.40 8.13 2dafA20 ASP 101 HA 0.01 0.12 0.66 -0.75 4.63 4.67 2dafA20 ASP 101 HB2 0.00 0.04 0.09 -0.04 2.71 2.80 2dafA20 ASP 101 HB3 0.01 0.01 0.03 -0.04 2.70 2.70 2dafA20 GLY 102 H 0.01 0.15 0.20 -0.55 8.43 8.24 2dafA20 GLY 102 HA2 0.00 0.26 0.97 -0.51 4.01 4.74 2dafA20 GLY 102 HA3 0.01 0.01 0.35 -0.51 4.01 3.86 2dafA20 LEU 103 H 0.00 0.20 0.15 -0.55 8.37 8.18 2dafA20 LEU 103 HA 0.00 0.14 0.34 -0.75 4.35 4.08 2dafA20 LEU 103 HB2 0.00 0.03 0.11 -0.04 1.64 1.74 2dafA20 LEU 103 HB3 0.00 0.00 0.14 -0.04 1.64 1.75 2dafA20 LEU 103 HG 0.01 0.01 -0.02 -0.04 1.64 1.60 2dafA20 LEU 103 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 2dafA20 LEU 103 HD23 0.00 0.01 -0.28 -0.04 0.89 0.58 2dafA20 THR 104 H 0.01 -0.10 -0.69 -0.55 8.28 6.95 2dafA20 THR 104 HA 0.00 0.07 0.37 -0.75 4.39 4.08 2dafA20 THR 104 HB 0.01 -0.04 0.04 -0.04 4.32 4.28 2dafA20 THR 104 HG23 0.01 0.00 -0.04 -0.04 1.22 1.15 2dafA20 ASP 105 H 0.01 0.19 -0.10 -0.55 8.40 7.95 2dafA20 ASP 105 HA 0.00 0.09 0.76 -0.75 4.63 4.73 2dafA20 ASP 105 HB2 0.01 -0.06 0.05 -0.04 2.71 2.67 2dafA20 ASP 105 HB3 0.00 -0.00 0.07 -0.04 2.70 2.73 2dafA20 VAL 106 H 0.00 0.12 0.16 -0.55 8.24 7.97 2dafA20 VAL 106 HA 0.00 0.17 0.69 -0.75 4.13 4.24 2dafA20 VAL 106 HB 0.00 0.08 0.03 -0.04 2.12 2.20 2dafA20 VAL 106 HG13 0.00 -0.02 0.07 -0.04 0.97 0.98 2dafA20 VAL 106 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.79 2dafA20 SER 107 H 0.00 0.24 0.04 -0.55 8.46 8.19 2dafA20 SER 107 HA 0.00 0.12 0.85 -0.75 4.49 4.71 2dafA20 SER 107 HB2 0.00 0.03 0.08 -0.04 3.95 4.02 2dafA20 SER 107 HB3 0.00 0.02 -0.02 -0.04 3.93 3.89 2dafA20 GLN 108 H 0.00 0.11 -0.02 -0.55 8.47 8.02 2dafA20 GLN 108 HA 0.00 0.24 0.91 -0.75 4.36 4.76 2dafA20 GLN 108 HB2 0.00 0.01 -0.03 -0.04 2.15 2.09 2dafA20 GLN 108 HB3 0.00 -0.03 0.07 -0.04 2.02 2.02 2dafA20 GLN 108 HG2 0.00 -0.01 -0.05 -0.04 2.40 2.30 2dafA20 GLN 108 HG3 0.00 0.03 -0.23 -0.04 2.39 2.14 2dafA20 GLN 108 HE21 0.00 -0.00 0.03 -0.04 6.97 6.96 2dafA20 GLN 108 HE22 0.00 0.00 0.03 -0.04 7.69 7.68 2dafA20 ILE 109 H 0.00 0.04 0.02 -0.55 8.25 7.76 2dafA20 ILE 109 HA 0.00 0.23 0.86 -0.75 4.18 4.52 2dafA20 ILE 109 HB 0.00 0.04 -0.07 -0.04 1.89 1.83 2dafA20 ILE 109 HG12 0.00 -0.02 0.01 -0.04 1.49 1.45 2dafA20 ILE 109 HG13 0.00 0.01 -0.21 -0.04 1.21 0.97 2dafA20 ILE 109 HG23 0.00 -0.02 0.12 -0.04 0.93 0.99 2dafA20 ILE 109 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 2dafA20 ILE 110 H 0.00 0.33 -0.07 -0.55 8.25 7.96 2dafA20 ILE 110 HA 0.00 0.11 0.66 -0.75 4.18 4.20 2dafA20 ILE 110 HB 0.00 0.02 -0.22 -0.04 1.89 1.66 2dafA20 ILE 110 HG12 0.00 -0.00 -0.10 -0.04 1.49 1.35 2dafA20 ILE 110 HG13 0.00 0.11 -0.21 -0.04 1.21 1.07 2dafA20 ILE 110 HG23 0.00 0.00 -0.17 -0.04 0.93 0.72 2dafA20 ILE 110 HD13 0.00 0.02 0.08 -0.04 0.88 0.94 2dafA20 THR 111 H 0.00 0.15 0.08 -0.55 8.28 7.97 2dafA20 THR 111 HA 0.00 0.11 0.66 -0.75 4.39 4.42 2dafA20 THR 111 HB 0.00 0.07 -0.04 -0.04 4.32 4.31 2dafA20 THR 111 HG23 0.00 0.00 -0.03 -0.04 1.22 1.15 2dafA20 VAL 112 H 0.00 0.20 0.18 -0.55 8.24 8.07 2dafA20 VAL 112 HA 0.00 0.09 0.77 -0.75 4.13 4.25 2dafA20 VAL 112 HB 0.00 -0.01 -0.00 -0.04 2.12 2.07 2dafA20 VAL 112 HG13 0.00 0.03 0.05 -0.04 0.97 1.01 2dafA20 VAL 112 HG23 0.00 -0.03 0.03 -0.04 0.95 0.91 2dafA20 SER 113 H 0.00 0.09 0.13 -0.55 8.46 8.14 2dafA20 SER 113 HA 0.00 -0.02 0.31 -0.75 4.49 4.03 2dafA20 SER 113 HB2 0.00 0.01 0.14 -0.04 3.95 4.06 2dafA20 SER 113 HB3 0.00 0.01 0.07 -0.04 3.93 3.98 2dafA20 GLY 114 H 0.00 0.08 0.09 -0.55 8.43 8.05 2dafA20 GLY 114 HA2 0.00 0.22 0.94 -0.51 4.01 4.66 2dafA20 GLY 114 HA3 0.00 0.00 0.42 -0.51 4.01 3.92 2dafA20 PRO 115 HA -0.00 0.09 0.37 -0.51 4.44 4.39 2dafA20 PRO 115 HB2 -0.00 0.06 -0.05 -0.04 2.28 2.25 2dafA20 PRO 115 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 2dafA20 PRO 115 HG2 0.00 -0.05 0.02 -0.04 2.03 1.96 2dafA20 PRO 115 HG3 0.00 0.06 -0.01 -0.04 2.03 2.05 2dafA20 PRO 115 HD2 0.00 0.24 0.18 -0.04 3.68 4.06 2dafA20 PRO 115 HD3 0.00 0.00 -0.57 -0.04 3.65 3.05 2dafA20 SER 116 H -0.00 0.05 -0.43 -0.55 8.46 7.54 2dafA20 SER 116 HA -0.00 0.00 0.22 -0.75 4.49 3.96 2dafA20 SER 116 HB2 -0.00 0.03 -0.22 -0.04 3.95 3.72 2dafA20 SER 116 HB3 -0.00 0.13 0.17 -0.04 3.93 4.19 2dafA20 SER 117 H 0.00 0.04 -0.14 -0.55 8.46 7.81 2dafA20 SER 117 HA -0.01 0.18 0.76 -0.75 4.49 4.66 2dafA20 SER 117 HB2 -0.00 0.07 -0.04 -0.04 3.95 3.94 2dafA20 SER 117 HB3 0.00 -0.06 0.05 -0.04 3.93 3.88 2dafA20 GLY 118 H -0.01 0.22 0.08 -0.55 8.43 8.17 2dafA20 GLY 118 HA2 0.00 0.19 0.56 -0.51 4.01 4.26 2dafA20 GLY 118 HA3 0.00 0.03 0.17 -0.51 4.01 3.70