============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 10 0.840 -23.412 -17.877 -7.167 -99.200 -91.000 TYR 22 0.840 3.123 -10.084 -1.123 -99.200 -91.000 PHE 38 1.000 -0.025 -0.869 -3.227 -99.200 -91.000 HIS 44 0.900 -9.551 -14.900 -5.226 -99.200 -91.000 HIS 50 0.900 -15.218 -4.813 -7.446 -99.200 -91.000 HIS 51 0.900 -11.722 0.007 -4.563 -99.200 -91.000 TYR 52 0.840 -4.578 -3.654 -4.304 -99.200 -91.000 TRP 64 1.040 -6.513 7.649 10.124 -99.200 -91.000 TRP6 64 1.020 -4.597 6.418 9.511 -99.200 -91.000 HIS 70 0.900 -9.274 4.242 -13.997 -99.200 -91.000 TYR 87 0.840 2.797 13.729 6.420 -99.200 -91.000 TYR 102 0.840 -7.290 -0.482 6.470 -99.200 -91.000 PHE 108 1.000 4.700 8.670 3.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2docA20 GLY 1 HA2 0.00 -0.02 0.12 -0.51 4.01 3.60 2docA20 GLY 1 HA3 0.00 -0.04 0.15 -0.51 4.01 3.61 2docA20 SER 2 H 0.00 0.12 0.01 -0.55 8.46 8.05 2docA20 SER 2 HA -0.00 0.05 0.53 -0.75 4.49 4.32 2docA20 SER 2 HB2 -0.00 0.02 0.05 -0.04 3.95 3.97 2docA20 SER 2 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.97 2docA20 SER 3 H -0.00 0.28 0.26 -0.55 8.46 8.45 2docA20 SER 3 HA -0.00 0.01 0.32 -0.75 4.49 4.06 2docA20 SER 3 HB2 -0.00 0.13 -0.09 -0.04 3.95 3.94 2docA20 SER 3 HB3 -0.00 -0.03 0.17 -0.04 3.93 4.03 2docA20 GLY 4 H 0.00 0.26 -0.30 -0.55 8.43 7.85 2docA20 GLY 4 HA2 0.00 0.13 0.85 -0.51 4.01 4.48 2docA20 GLY 4 HA3 0.00 0.03 0.10 -0.51 4.01 3.64 2docA20 SER 5 H 0.01 0.14 0.09 -0.55 8.46 8.15 2docA20 SER 5 HA 0.00 0.24 0.89 -0.75 4.49 4.87 2docA20 SER 5 HB2 -0.00 -0.02 -0.02 -0.04 3.95 3.87 2docA20 SER 5 HB3 -0.00 -0.03 0.12 -0.04 3.93 3.98 2docA20 SER 6 H 0.00 0.14 0.14 -0.55 8.46 8.19 2docA20 SER 6 HA 0.01 0.18 0.74 -0.75 4.49 4.67 2docA20 SER 6 HB2 0.00 0.05 0.04 -0.04 3.95 4.00 2docA20 SER 6 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 2docA20 GLY 7 H 0.01 0.24 0.07 -0.55 8.43 8.21 2docA20 GLY 7 HA2 0.02 0.05 0.33 -0.51 4.01 3.90 2docA20 GLY 7 HA3 0.01 0.17 0.96 -0.51 4.01 4.64 2docA20 GLN 8 H 0.02 0.24 -0.01 -0.55 8.47 8.18 2docA20 GLN 8 HA 0.07 0.00 0.30 -0.75 4.36 3.98 2docA20 GLN 8 HB2 0.10 -0.05 0.20 -0.04 2.15 2.36 2docA20 GLN 8 HB3 0.04 0.04 -0.02 -0.04 2.02 2.04 2docA20 GLN 8 HG2 0.04 -0.02 -0.95 -0.04 2.40 1.43 2docA20 GLN 8 HG3 0.05 -0.00 -0.02 -0.04 2.39 2.38 2docA20 GLN 8 HE21 0.02 -0.00 -0.05 -0.04 6.97 6.90 2docA20 GLN 8 HE22 0.02 0.03 -0.01 -0.04 7.69 7.68 2docA20 GLU 9 H 0.08 0.03 -0.67 -0.55 8.60 7.49 2docA20 GLU 9 HA 0.06 0.15 0.82 -0.75 4.29 4.57 2docA20 GLU 9 HB2 0.03 0.01 0.12 -0.04 2.09 2.21 2docA20 GLU 9 HB3 0.03 0.17 0.02 -0.04 1.99 2.17 2docA20 GLU 9 HG2 0.05 -0.12 -0.07 -0.04 2.34 2.16 2docA20 GLU 9 HG3 0.04 0.02 0.09 -0.04 2.34 2.45 2docA20 TYR 10 H 0.33 0.08 -0.35 -0.55 8.29 7.80 2docA20 TYR 10 HA -0.00 0.29 0.91 -0.75 4.56 5.00 2docA20 TYR 10 HB2 -0.00 0.08 0.03 -0.04 3.06 3.12 2docA20 TYR 10 HB3 -0.00 -0.04 -0.07 -0.04 2.98 2.82 2docA20 TYR 10 HD2 -0.00 0.00 -0.06 -0.04 7.15 7.05 2docA20 TYR 10 HE2 -0.00 0.05 -0.00 -0.04 6.85 6.86 2docA20 ILE 11 H -0.55 -0.07 0.13 -0.55 8.25 7.21 2docA20 ILE 11 HA -0.38 0.29 0.91 -0.75 4.18 4.25 2docA20 ILE 11 HB -1.40 -0.04 0.07 -0.04 1.89 0.47 2docA20 ILE 11 HG12 -1.21 -0.05 -0.36 -0.04 1.49 -0.16 2docA20 ILE 11 HG13 -0.48 0.03 -0.07 -0.04 1.21 0.65 2docA20 ILE 11 HG23 -0.22 0.02 -0.20 -0.04 0.93 0.48 2docA20 ILE 11 HD13 -0.19 0.05 0.01 -0.04 0.88 0.71 2docA20 LEU 12 H -0.18 0.03 0.18 -0.55 8.37 7.85 2docA20 LEU 12 HA -0.06 0.08 0.34 -0.75 4.35 3.95 2docA20 LEU 12 HB2 0.03 0.13 0.25 -0.04 1.64 2.01 2docA20 LEU 12 HB3 0.00 0.09 0.06 -0.04 1.64 1.75 2docA20 LEU 12 HG 0.05 -0.11 0.12 -0.04 1.64 1.66 2docA20 LEU 12 HD13 0.07 0.02 0.09 -0.04 0.93 1.07 2docA20 LEU 12 HD23 0.01 0.02 0.05 -0.04 0.89 0.93 2docA20 ALA 13 H -0.08 -0.18 -0.97 -0.55 8.40 6.63 2docA20 ALA 13 HA -0.02 0.18 0.62 -0.75 4.34 4.36 2docA20 ALA 13 HB3 -0.02 -0.01 -0.11 -0.04 1.41 1.24 2docA20 LEU 14 H -0.10 0.06 -0.12 -0.55 8.37 7.67 2docA20 LEU 14 HA -0.04 0.15 0.66 -0.75 4.35 4.36 2docA20 LEU 14 HB2 -0.10 -0.02 0.13 -0.04 1.64 1.61 2docA20 LEU 14 HB3 -0.05 -0.03 0.19 -0.04 1.64 1.71 2docA20 LEU 14 HG -0.06 -0.10 -0.08 -0.04 1.64 1.36 2docA20 LEU 14 HD13 -0.05 -0.00 0.06 -0.04 0.93 0.90 2docA20 LEU 14 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 2docA20 ALA 15 H -0.06 0.08 -0.81 -0.55 8.40 7.06 2docA20 ALA 15 HA -0.04 0.00 0.48 -0.75 4.34 4.02 2docA20 ALA 15 HB3 -0.05 -0.01 0.03 -0.04 1.41 1.34 2docA20 ASP 16 H -0.02 0.36 0.32 -0.55 8.40 8.52 2docA20 ASP 16 HA -0.03 0.12 0.55 -0.75 4.63 4.52 2docA20 ASP 16 HB2 -0.04 -0.18 -0.04 -0.04 2.71 2.41 2docA20 ASP 16 HB3 -0.03 -0.05 0.15 -0.04 2.70 2.72 2docA20 VAL 17 H -0.03 0.13 0.17 -0.55 8.24 7.96 2docA20 VAL 17 HA -0.04 0.20 1.03 -0.75 4.13 4.56 2docA20 VAL 17 HB -0.06 0.05 0.05 -0.04 2.12 2.12 2docA20 VAL 17 HG13 -0.04 -0.00 -0.30 -0.04 0.97 0.58 2docA20 VAL 17 HG23 -0.04 -0.00 -0.02 -0.04 0.95 0.85 2docA20 PRO 18 HA -0.02 -0.12 0.16 -0.51 4.44 3.94 2docA20 PRO 18 HB2 -0.01 0.09 0.07 -0.04 2.28 2.39 2docA20 PRO 18 HB3 -0.00 -0.00 0.25 -0.04 2.02 2.23 2docA20 PRO 18 HG2 -0.08 0.03 0.13 -0.04 2.03 2.07 2docA20 PRO 18 HG3 -0.10 -0.07 -0.03 -0.04 2.03 1.79 2docA20 PRO 18 HD2 -0.07 -0.02 0.30 -0.04 3.68 3.85 2docA20 PRO 18 HD3 -0.05 0.18 0.27 -0.04 3.65 4.02 2docA20 SER 19 H -0.00 0.06 0.03 -0.55 8.46 8.00 2docA20 SER 19 HA -0.01 0.12 0.59 -0.75 4.49 4.44 2docA20 SER 19 HB2 0.01 -0.02 0.06 -0.04 3.95 3.95 2docA20 SER 19 HB3 0.04 -0.04 0.03 -0.04 3.93 3.92 2docA20 SER 20 H 0.02 0.05 0.14 -0.55 8.46 8.12 2docA20 SER 20 HA 0.01 0.18 0.44 -0.75 4.49 4.37 2docA20 SER 20 HB2 0.04 0.02 -0.09 -0.04 3.95 3.88 2docA20 SER 20 HB3 0.02 -0.01 -0.02 -0.04 3.93 3.89 2docA20 PRO 21 HA -0.06 0.07 0.42 -0.51 4.44 4.36 2docA20 PRO 21 HB2 -0.03 0.02 0.01 -0.04 2.28 2.25 2docA20 PRO 21 HB3 0.06 0.04 0.06 -0.04 2.02 2.15 2docA20 PRO 21 HG2 -0.06 -0.03 -0.05 -0.04 2.03 1.86 2docA20 PRO 21 HG3 -0.01 -0.04 -0.27 -0.04 2.03 1.68 2docA20 PRO 21 HD2 0.01 0.14 0.25 -0.04 3.68 4.04 2docA20 PRO 21 HD3 0.04 0.09 0.19 -0.04 3.65 3.93 2docA20 TYR 22 H -0.44 0.41 0.22 -0.55 8.29 7.93 2docA20 TYR 22 HA 0.04 0.18 0.84 -0.75 4.56 4.86 2docA20 TYR 22 HB2 0.03 -0.11 0.17 -0.04 3.06 3.12 2docA20 TYR 22 HB3 0.03 0.11 -0.07 -0.04 2.98 3.01 2docA20 TYR 22 HD2 0.03 0.04 -0.19 -0.04 7.15 6.99 2docA20 TYR 22 HE2 0.03 -0.12 -0.01 -0.04 6.85 6.71 2docA20 GLY 23 H 0.26 0.20 0.15 -0.55 8.43 8.50 2docA20 GLY 23 HA2 0.16 0.05 0.35 -0.51 4.01 4.06 2docA20 GLY 23 HA3 0.18 0.08 0.52 -0.51 4.01 4.28 2docA20 VAL 24 H 0.12 -0.07 -0.79 -0.55 8.24 6.95 2docA20 VAL 24 HA 0.17 0.05 0.16 -0.75 4.13 3.75 2docA20 VAL 24 HB 0.06 -0.01 -0.02 -0.04 2.12 2.10 2docA20 VAL 24 HG13 0.02 0.01 -0.26 -0.04 0.97 0.71 2docA20 VAL 24 HG23 -0.05 -0.01 -0.13 -0.04 0.95 0.71 2docA20 LYS 25 H 0.11 0.23 0.17 -0.55 8.42 8.37 2docA20 LYS 25 HA 0.05 0.06 0.54 -0.75 4.32 4.21 2docA20 LYS 25 HB2 0.04 -0.06 0.10 -0.04 1.87 1.90 2docA20 LYS 25 HB3 0.06 0.29 -0.25 -0.04 1.79 1.85 2docA20 LYS 25 HG2 0.04 -0.04 0.06 -0.04 1.46 1.47 2docA20 LYS 25 HG3 0.02 -0.10 -0.29 -0.04 1.46 1.04 2docA20 LYS 25 HD2 0.04 0.16 -0.02 -0.04 1.69 1.83 2docA20 LYS 25 HD3 0.02 -0.08 -0.03 -0.04 1.68 1.54 2docA20 LYS 25 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 2docA20 LYS 25 HE3 0.01 -0.04 -0.08 -0.04 2.99 2.84 2docA20 ILE 26 H 0.02 0.21 0.06 -0.55 8.25 7.99 2docA20 ILE 26 HA -0.05 0.34 1.01 -0.75 4.18 4.72 2docA20 ILE 26 HB -0.04 -0.01 0.16 -0.04 1.89 1.96 2docA20 ILE 26 HG12 0.03 -0.04 -0.06 -0.04 1.49 1.38 2docA20 ILE 26 HG13 -0.13 -0.00 -0.10 -0.04 1.21 0.95 2docA20 ILE 26 HG23 -0.23 -0.03 -0.18 -0.04 0.93 0.45 2docA20 ILE 26 HD13 -0.06 0.08 -0.25 -0.04 0.88 0.62 2docA20 ILE 27 H -0.02 0.18 -0.04 -0.55 8.25 7.82 2docA20 ILE 27 HA -0.01 0.12 0.45 -0.75 4.18 3.99 2docA20 ILE 27 HB -0.01 0.02 -0.00 -0.04 1.89 1.86 2docA20 ILE 27 HG12 -0.02 -0.03 0.05 -0.04 1.49 1.45 2docA20 ILE 27 HG13 -0.02 0.02 -0.06 -0.04 1.21 1.10 2docA20 ILE 27 HG23 -0.00 0.02 -0.03 -0.04 0.93 0.88 2docA20 ILE 27 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.79 2docA20 GLU 28 H -0.04 0.07 -0.10 -0.55 8.60 7.98 2docA20 GLU 28 HA -0.03 0.24 0.90 -0.75 4.29 4.64 2docA20 GLU 28 HB2 -0.04 -0.09 0.15 -0.04 2.09 2.06 2docA20 GLU 28 HB3 -0.04 0.02 -0.03 -0.04 1.99 1.91 2docA20 GLU 28 HG2 -0.02 0.13 -0.19 -0.04 2.34 2.21 2docA20 GLU 28 HG3 -0.03 -0.05 -0.11 -0.04 2.34 2.12 2docA20 LEU 29 H -0.04 0.30 0.02 -0.55 8.37 8.10 2docA20 LEU 29 HA -0.13 0.08 0.97 -0.75 4.35 4.52 2docA20 LEU 29 HB2 -0.07 0.04 -0.07 -0.04 1.64 1.50 2docA20 LEU 29 HB3 -0.02 -0.00 0.10 -0.04 1.64 1.67 2docA20 LEU 29 HG -0.00 0.06 -0.16 -0.04 1.64 1.49 2docA20 LEU 29 HD13 -0.15 -0.02 -0.08 -0.04 0.93 0.64 2docA20 LEU 29 HD23 0.05 0.01 -0.06 -0.04 0.89 0.84 2docA20 SER 30 H -0.07 0.46 0.21 -0.55 8.46 8.51 2docA20 SER 30 HA -0.01 0.23 0.92 -0.75 4.49 4.88 2docA20 SER 30 HB2 -0.03 -0.04 0.09 -0.04 3.95 3.93 2docA20 SER 30 HB3 -0.02 -0.14 0.21 -0.04 3.93 3.94 2docA20 GLN 31 H -0.00 0.12 0.20 -0.55 8.47 8.24 2docA20 GLN 31 HA 0.03 0.04 0.74 -0.75 4.36 4.42 2docA20 GLN 31 HB2 0.02 -0.02 0.12 -0.04 2.15 2.24 2docA20 GLN 31 HB3 0.02 0.10 0.01 -0.04 2.02 2.11 2docA20 GLN 31 HG2 0.00 -0.12 0.11 -0.04 2.40 2.36 2docA20 GLN 31 HG3 0.01 0.02 0.04 -0.04 2.39 2.42 2docA20 GLN 31 HE21 0.01 0.06 -0.14 -0.04 6.97 6.86 2docA20 GLN 31 HE22 0.01 0.04 -0.01 -0.04 7.69 7.68 2docA20 THR 32 H -0.01 -0.17 0.02 -0.55 8.28 7.57 2docA20 THR 32 HA -0.01 0.51 0.83 -0.75 4.39 4.96 2docA20 THR 32 HB -0.01 -0.10 0.07 -0.04 4.32 4.24 2docA20 THR 32 HG23 0.00 0.02 -0.09 -0.04 1.22 1.11 2docA20 THR 33 H -0.03 -0.20 0.04 -0.55 8.28 7.55 2docA20 THR 33 HA -0.05 0.34 0.82 -0.75 4.39 4.74 2docA20 THR 33 HB -0.04 0.02 0.09 -0.04 4.32 4.34 2docA20 THR 33 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.08 2docA20 ALA 34 H -0.09 0.43 0.14 -0.55 8.40 8.34 2docA20 ALA 34 HA -0.21 0.06 0.70 -0.75 4.34 4.14 2docA20 ALA 34 HB3 -0.60 0.05 -0.13 -0.04 1.41 0.70 2docA20 LYS 35 H -0.14 0.78 0.33 -0.55 8.42 8.84 2docA20 LYS 35 HA -0.05 0.26 1.02 -0.75 4.32 4.80 2docA20 LYS 35 HB2 -0.05 -0.03 0.10 -0.04 1.87 1.86 2docA20 LYS 35 HB3 -0.05 -0.21 0.15 -0.04 1.79 1.63 2docA20 LYS 35 HG2 -0.01 -0.04 -0.09 -0.04 1.46 1.28 2docA20 LYS 35 HG3 -0.01 0.10 -0.26 -0.04 1.46 1.24 2docA20 LYS 35 HD2 -0.03 -0.06 -0.05 -0.04 1.69 1.51 2docA20 LYS 35 HD3 -0.02 -0.00 -0.12 -0.04 1.68 1.50 2docA20 LYS 35 HE2 -0.02 0.01 -0.11 -0.04 2.99 2.84 2docA20 LYS 35 HE3 -0.01 -0.01 -0.21 -0.04 2.99 2.71 2docA20 VAL 36 H 0.03 0.53 0.30 -0.55 8.24 8.55 2docA20 VAL 36 HA 0.02 0.31 0.98 -0.75 4.13 4.69 2docA20 VAL 36 HB -0.00 0.04 -0.22 -0.04 2.12 1.89 2docA20 VAL 36 HG13 0.10 0.00 0.03 -0.04 0.97 1.06 2docA20 VAL 36 HG23 0.09 -0.01 -0.27 -0.04 0.95 0.71 2docA20 SER 37 H 0.06 0.56 0.34 -0.55 8.46 8.87 2docA20 SER 37 HA -0.05 0.29 1.04 -0.75 4.49 5.02 2docA20 SER 37 HB2 -0.03 -0.10 0.06 -0.04 3.95 3.84 2docA20 SER 37 HB3 0.00 -0.03 0.17 -0.04 3.93 4.04 2docA20 PHE 38 H -0.56 0.61 0.31 -0.55 8.34 8.15 2docA20 PHE 38 HA -0.05 0.19 0.55 -0.75 4.62 4.56 2docA20 PHE 38 HB2 -0.17 0.07 0.08 -0.04 3.15 3.09 2docA20 PHE 38 HB3 -0.07 -0.11 -0.14 -0.04 3.06 2.70 2docA20 PHE 38 HD2 -0.26 -0.06 -0.27 -0.04 7.28 6.65 2docA20 PHE 38 HE2 -0.59 0.02 -0.08 -0.04 7.38 6.69 2docA20 PHE 38 HZ -0.12 0.01 -0.14 -0.04 7.32 7.03 2docA20 ASN 39 H -0.02 0.69 0.33 -0.55 8.53 8.98 2docA20 ASN 39 HA -0.19 0.11 0.97 -0.75 4.76 4.90 2docA20 ASN 39 HB2 -0.26 -0.01 -0.02 -0.04 2.88 2.55 2docA20 ASN 39 HB3 -0.11 0.04 0.02 -0.04 2.79 2.70 2docA20 ASN 39 HD21 0.26 -0.04 -0.10 -0.04 7.03 7.10 2docA20 ASN 39 HD22 0.09 0.01 -0.08 -0.04 7.74 7.72 2docA20 LYS 40 H -0.13 0.08 0.12 -0.55 8.42 7.93 2docA20 LYS 40 HA 0.05 0.08 0.39 -0.75 4.32 4.08 2docA20 LYS 40 HB2 0.02 -0.01 -0.02 -0.04 1.87 1.82 2docA20 LYS 40 HB3 0.13 0.08 0.07 -0.04 1.79 2.03 2docA20 LYS 40 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.42 2docA20 LYS 40 HG3 -0.02 -0.06 0.08 -0.04 1.46 1.42 2docA20 LYS 40 HD2 0.15 0.02 0.01 -0.04 1.69 1.82 2docA20 LYS 40 HD3 0.12 0.14 0.03 -0.04 1.68 1.93 2docA20 LYS 40 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.97 2docA20 LYS 40 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.98 2docA20 PRO 41 HA -0.02 0.02 0.45 -0.51 4.44 4.38 2docA20 PRO 41 HB2 0.05 -0.08 0.07 -0.04 2.28 2.28 2docA20 PRO 41 HB3 0.05 0.22 -0.03 -0.04 2.02 2.22 2docA20 PRO 41 HG2 0.07 0.15 0.18 -0.04 2.03 2.39 2docA20 PRO 41 HG3 0.08 0.04 0.12 -0.04 2.03 2.23 2docA20 PRO 41 HD2 0.19 0.05 0.21 -0.04 3.68 4.09 2docA20 PRO 41 HD3 0.23 0.12 0.19 -0.04 3.65 4.15 2docA20 ASP 42 H 0.24 0.13 0.16 -0.55 8.40 8.39 2docA20 ASP 42 HA 0.12 0.08 0.34 -0.75 4.63 4.41 2docA20 ASP 42 HB2 0.16 0.02 0.13 -0.04 2.71 2.98 2docA20 ASP 42 HB3 0.09 -0.04 0.07 -0.04 2.70 2.78 2docA20 SER 43 H 0.05 0.00 -0.36 -0.55 8.46 7.60 2docA20 SER 43 HA -0.07 0.22 0.87 -0.75 4.49 4.76 2docA20 SER 43 HB2 -0.05 0.03 -0.10 -0.04 3.95 3.79 2docA20 SER 43 HB3 -0.06 -0.01 -0.07 -0.04 3.93 3.75 2docA20 HIS 44 H -0.53 -0.04 0.10 -0.55 8.41 7.40 2docA20 HIS 44 HA -0.03 0.21 0.92 -0.75 4.63 4.97 2docA20 HIS 44 HB2 -0.06 0.23 -0.09 -0.04 3.26 3.31 2docA20 HIS 44 HB3 -0.03 0.04 -0.10 -0.04 3.20 3.07 2docA20 HIS 44 HD2 -0.01 0.08 -0.07 -0.04 6.97 6.93 2docA20 HIS 44 HE1 -0.03 0.08 0.02 -0.04 7.75 7.78 2docA20 GLY 45 H -0.68 -0.12 0.06 -0.55 8.43 7.15 2docA20 GLY 45 HA2 -0.10 0.04 0.13 -0.51 4.01 3.57 2docA20 GLY 45 HA3 -0.02 0.25 0.34 -0.51 4.01 4.07 2docA20 GLY 46 H -0.08 -0.03 0.03 -0.55 8.43 7.80 2docA20 GLY 46 HA2 0.18 0.02 0.36 -0.51 4.01 4.06 2docA20 GLY 46 HA3 0.05 0.14 0.52 -0.51 4.01 4.21 2docA20 VAL 47 H 0.05 0.57 -0.16 -0.55 8.24 8.15 2docA20 VAL 47 HA -0.08 0.12 0.59 -0.75 4.13 4.01 2docA20 VAL 47 HB -0.11 0.03 0.03 -0.04 2.12 2.03 2docA20 VAL 47 HG13 -0.04 -0.01 -0.02 -0.04 0.97 0.86 2docA20 VAL 47 HG23 -0.04 -0.05 0.03 -0.04 0.95 0.86 2docA20 PRO 48 HA -0.27 0.02 0.39 -0.51 4.44 4.07 2docA20 PRO 48 HB2 -0.16 0.15 -0.02 -0.04 2.28 2.22 2docA20 PRO 48 HB3 -0.18 0.01 0.10 -0.04 2.02 1.91 2docA20 PRO 48 HG2 -0.20 0.01 0.08 -0.04 2.03 1.89 2docA20 PRO 48 HG3 -0.11 0.04 0.08 -0.04 2.03 2.00 2docA20 PRO 48 HD2 -0.13 0.03 0.22 -0.04 3.68 3.77 2docA20 PRO 48 HD3 -0.14 0.19 0.21 -0.04 3.65 3.88 2docA20 ILE 49 H -0.13 0.08 0.14 -0.55 8.25 7.80 2docA20 ILE 49 HA -0.18 0.01 0.47 -0.75 4.18 3.73 2docA20 ILE 49 HB -0.11 -0.01 0.07 -0.04 1.89 1.79 2docA20 ILE 49 HG12 -0.12 0.02 0.01 -0.04 1.49 1.36 2docA20 ILE 49 HG13 -0.04 -0.06 0.08 -0.04 1.21 1.15 2docA20 ILE 49 HG23 -0.38 0.00 -0.14 -0.04 0.93 0.37 2docA20 ILE 49 HD13 -0.03 0.02 0.04 -0.04 0.88 0.87 2docA20 HIS 50 H -0.09 0.38 0.43 -0.55 8.41 8.58 2docA20 HIS 50 HA -0.01 0.14 0.85 -0.75 4.63 4.85 2docA20 HIS 50 HB2 0.08 0.08 0.19 -0.04 3.26 3.57 2docA20 HIS 50 HB3 0.20 0.01 -0.02 -0.04 3.20 3.35 2docA20 HIS 50 HD2 -0.02 0.03 0.02 -0.04 6.97 6.96 2docA20 HIS 50 HE1 -0.00 0.00 0.01 -0.04 7.75 7.72 2docA20 HIS 51 H -0.06 0.45 0.36 -0.55 8.41 8.62 2docA20 HIS 51 HA -0.04 0.20 0.56 -0.75 4.63 4.60 2docA20 HIS 51 HB2 0.05 -0.07 0.24 -0.04 3.26 3.44 2docA20 HIS 51 HB3 -0.00 0.18 -0.14 -0.04 3.20 3.19 2docA20 HIS 51 HD2 0.04 -0.03 -0.15 -0.04 6.97 6.78 2docA20 HIS 51 HE1 -0.00 0.01 -0.14 -0.04 7.75 7.58 2docA20 TYR 52 H 0.26 0.22 0.26 -0.55 8.29 8.48 2docA20 TYR 52 HA -0.08 0.18 1.17 -0.75 4.56 5.08 2docA20 TYR 52 HB2 0.21 0.01 0.13 -0.04 3.06 3.37 2docA20 TYR 52 HB3 0.13 0.02 -0.00 -0.04 2.98 3.08 2docA20 TYR 52 HD2 0.08 0.13 -0.14 -0.04 7.15 7.18 2docA20 TYR 52 HE2 0.03 0.07 -0.12 -0.04 6.85 6.79 2docA20 GLN 53 H -0.00 0.41 0.21 -0.55 8.47 8.54 2docA20 GLN 53 HA 0.13 0.10 0.78 -0.75 4.36 4.61 2docA20 GLN 53 HB2 -0.04 -0.00 -0.07 -0.04 2.15 1.99 2docA20 GLN 53 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.97 2docA20 GLN 53 HG2 0.14 0.01 -0.27 -0.04 2.40 2.25 2docA20 GLN 53 HG3 0.12 -0.04 -0.09 -0.04 2.39 2.34 2docA20 GLN 53 HE21 0.13 0.00 -0.14 -0.04 6.97 6.92 2docA20 GLN 53 HE22 0.07 0.01 -0.10 -0.04 7.69 7.64 2docA20 VAL 54 H 0.13 0.26 0.11 -0.55 8.24 8.19 2docA20 VAL 54 HA 0.10 0.31 1.07 -0.75 4.13 4.85 2docA20 VAL 54 HB 0.11 0.15 0.19 -0.04 2.12 2.53 2docA20 VAL 54 HG13 0.09 -0.02 -0.20 -0.04 0.97 0.80 2docA20 VAL 54 HG23 0.03 -0.03 -0.22 -0.04 0.95 0.69 2docA20 ASP 55 H 0.16 0.46 0.27 -0.55 8.40 8.74 2docA20 ASP 55 HA 0.24 0.44 1.05 -0.75 4.63 5.60 2docA20 ASP 55 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.73 2docA20 ASP 55 HB3 0.33 -0.02 -0.09 -0.04 2.70 2.88 2docA20 VAL 56 H 0.26 0.60 0.35 -0.55 8.24 8.90 2docA20 VAL 56 HA 0.14 0.52 0.99 -0.75 4.13 5.03 2docA20 VAL 56 HB 0.17 -0.05 -0.22 -0.04 2.12 1.98 2docA20 VAL 56 HG13 0.08 0.02 -0.11 -0.04 0.97 0.92 2docA20 VAL 56 HG23 0.07 0.01 -0.24 -0.04 0.95 0.75 2docA20 LYS 57 H -0.23 0.36 0.22 -0.55 8.42 8.22 2docA20 LYS 57 HA -0.13 0.06 0.49 -0.75 4.32 3.99 2docA20 LYS 57 HB2 -0.46 0.17 0.24 -0.04 1.87 1.78 2docA20 LYS 57 HB3 -0.84 -0.08 -0.29 -0.04 1.79 0.53 2docA20 LYS 57 HG2 -1.65 -0.07 -0.24 -0.04 1.46 -0.55 2docA20 LYS 57 HG3 -0.66 0.17 -0.51 -0.04 1.46 0.41 2docA20 LYS 57 HD2 -0.67 -0.06 -0.57 -0.04 1.69 0.35 2docA20 LYS 57 HD3 -2.53 -0.11 -0.49 -0.04 1.68 -1.49 2docA20 LYS 57 HE2 -0.62 -0.11 -0.20 -0.04 2.99 2.02 2docA20 LYS 57 HE3 -0.50 0.04 -0.22 -0.04 2.99 2.27 2docA20 GLU 58 H -0.21 0.14 0.20 -0.55 8.60 8.18 2docA20 GLU 58 HA -0.54 0.32 0.82 -0.75 4.29 4.14 2docA20 GLU 58 HB2 -0.20 -0.01 0.28 -0.04 2.09 2.12 2docA20 GLU 58 HB3 -0.28 -0.17 0.16 -0.04 1.99 1.65 2docA20 GLU 58 HG2 -0.69 0.10 0.14 -0.04 2.34 1.85 2docA20 GLU 58 HG3 -0.35 0.02 0.06 -0.04 2.34 2.03 2docA20 VAL 59 H -0.35 0.35 0.21 -0.55 8.24 7.89 2docA20 VAL 59 HA -0.20 0.11 0.30 -0.75 4.13 3.59 2docA20 VAL 59 HB -0.17 -0.02 0.04 -0.04 2.12 1.93 2docA20 VAL 59 HG13 -0.18 -0.02 -0.01 -0.04 0.97 0.72 2docA20 VAL 59 HG23 -0.09 0.01 0.00 -0.04 0.95 0.83 2docA20 ALA 60 H -0.21 -0.20 -0.75 -0.55 8.40 6.70 2docA20 ALA 60 HA -0.10 0.21 0.83 -0.75 4.34 4.53 2docA20 ALA 60 HB3 -0.11 -0.02 0.00 -0.04 1.41 1.25 2docA20 SER 61 H -0.18 -0.17 -0.00 -0.55 8.46 7.56 2docA20 SER 61 HA -0.09 0.02 0.43 -0.75 4.49 4.09 2docA20 SER 61 HB2 -0.12 -0.02 0.20 -0.04 3.95 3.97 2docA20 SER 61 HB3 -0.21 -0.01 0.22 -0.04 3.93 3.89 2docA20 GLU 62 H -0.07 -0.03 0.23 -0.55 8.60 8.19 2docA20 GLU 62 HA -0.04 0.29 0.85 -0.75 4.29 4.63 2docA20 GLU 62 HB2 -0.01 0.04 0.02 -0.04 2.09 2.10 2docA20 GLU 62 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 2docA20 GLU 62 HG2 0.07 -0.00 0.11 -0.04 2.34 2.48 2docA20 GLU 62 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 2docA20 ILE 63 H -0.07 -0.12 0.14 -0.55 8.25 7.65 2docA20 ILE 63 HA 0.10 0.13 0.67 -0.75 4.18 4.33 2docA20 ILE 63 HB -0.02 -0.04 0.09 -0.04 1.89 1.89 2docA20 ILE 63 HG12 0.01 -0.13 0.04 -0.04 1.49 1.36 2docA20 ILE 63 HG13 0.01 0.02 0.05 -0.04 1.21 1.24 2docA20 ILE 63 HG23 0.06 -0.01 -0.02 -0.04 0.93 0.92 2docA20 ILE 63 HD13 0.04 0.02 0.01 -0.04 0.88 0.91 2docA20 TRP 64 H 0.28 0.14 0.17 -0.55 7.97 8.01 2docA20 TRP 64 HA 0.00 0.23 0.82 -0.75 4.62 4.92 2docA20 TRP 64 HB2 -0.01 -0.03 0.05 -0.04 3.23 3.19 2docA20 TRP 64 HB3 -0.01 -0.01 -0.13 -0.04 3.23 3.03 2docA20 TRP 64 HD1 -0.03 0.06 -0.12 -0.04 7.22 7.10 2docA20 TRP 64 HE1 -0.05 0.02 -0.13 -0.04 10.20 10.00 2docA20 TRP 64 HE3 -0.03 -0.12 -0.37 -0.04 7.59 7.03 2docA20 TRP 64 HZ2 -0.07 -0.01 -0.12 -0.04 7.44 7.20 2docA20 TRP 64 HZ3 -0.06 0.23 -0.21 -0.04 7.13 7.04 2docA20 TRP 64 HH2 -0.08 -0.04 -0.16 -0.04 7.19 6.87 2docA20 LYS 65 H 0.17 0.65 0.29 -0.55 8.42 8.98 2docA20 LYS 65 HA 0.12 0.10 0.97 -0.75 4.32 4.75 2docA20 LYS 65 HB2 0.08 0.05 0.24 -0.04 1.87 2.20 2docA20 LYS 65 HB3 0.07 0.02 0.04 -0.04 1.79 1.88 2docA20 LYS 65 HG2 0.05 -0.02 -0.11 -0.04 1.46 1.34 2docA20 LYS 65 HG3 0.02 0.05 0.02 -0.04 1.46 1.51 2docA20 LYS 65 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 2docA20 LYS 65 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 2docA20 LYS 65 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 2docA20 LYS 65 HE3 0.04 0.01 0.02 -0.04 2.99 3.02 2docA20 ILE 66 H 0.12 0.15 0.19 -0.55 8.25 8.16 2docA20 ILE 66 HA 0.15 0.35 0.87 -0.75 4.18 4.78 2docA20 ILE 66 HB 0.09 -0.02 0.10 -0.04 1.89 2.02 2docA20 ILE 66 HG12 0.13 -0.01 -0.12 -0.04 1.49 1.45 2docA20 ILE 66 HG13 0.09 0.00 -0.05 -0.04 1.21 1.22 2docA20 ILE 66 HG23 0.11 -0.02 -0.12 -0.04 0.93 0.85 2docA20 ILE 66 HD13 0.11 0.01 -0.19 -0.04 0.88 0.77 2docA20 VAL 67 H 0.12 0.55 0.30 -0.55 8.24 8.67 2docA20 VAL 67 HA 0.09 0.07 0.82 -0.75 4.13 4.36 2docA20 VAL 67 HB 0.10 -0.02 0.09 -0.04 2.12 2.25 2docA20 VAL 67 HG13 0.08 -0.01 -0.08 -0.04 0.97 0.93 2docA20 VAL 67 HG23 0.08 0.04 -0.22 -0.04 0.95 0.80 2docA20 ARG 68 H 0.10 0.10 0.10 -0.55 8.46 8.22 2docA20 ARG 68 HA 0.20 0.40 0.86 -0.75 4.34 5.05 2docA20 ARG 68 HB2 0.24 0.03 0.08 -0.04 1.90 2.21 2docA20 ARG 68 HB3 0.22 -0.04 0.02 -0.04 1.80 1.97 2docA20 ARG 68 HG2 0.07 -0.05 0.04 -0.04 1.67 1.69 2docA20 ARG 68 HG3 0.06 -0.01 -0.21 -0.04 1.67 1.47 2docA20 ARG 68 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.10 2docA20 ARG 68 HD3 -0.03 -0.01 -0.06 -0.04 3.22 3.07 2docA20 SER 69 H 0.23 0.21 0.24 -0.55 8.46 8.59 2docA20 SER 69 HA 0.14 0.12 0.97 -0.75 4.49 4.96 2docA20 SER 69 HB2 0.21 0.18 0.12 -0.04 3.95 4.42 2docA20 SER 69 HB3 0.15 -0.09 0.02 -0.04 3.93 3.97 2docA20 HIS 70 H 0.17 0.14 0.14 -0.55 8.41 8.31 2docA20 HIS 70 HA 0.01 0.05 0.36 -0.75 4.63 4.30 2docA20 HIS 70 HB2 0.02 0.02 0.15 -0.04 3.26 3.41 2docA20 HIS 70 HB3 0.02 -0.10 0.17 -0.04 3.20 3.25 2docA20 HIS 70 HD2 0.02 -0.07 -0.14 -0.04 6.97 6.73 2docA20 HIS 70 HE1 -0.00 0.00 -0.00 -0.04 7.75 7.70 2docA20 GLY 71 H 0.18 -0.08 -0.20 -0.55 8.43 7.79 2docA20 GLY 71 HA2 -0.04 0.31 0.91 -0.51 4.01 4.68 2docA20 GLY 71 HA3 0.11 -0.10 0.38 -0.51 4.01 3.88 2docA20 VAL 72 H 0.07 0.11 0.10 -0.55 8.24 7.98 2docA20 VAL 72 HA 0.17 0.23 0.73 -0.75 4.13 4.51 2docA20 VAL 72 HB 0.11 -0.02 0.11 -0.04 2.12 2.28 2docA20 VAL 72 HG13 0.03 0.03 -0.14 -0.04 0.97 0.86 2docA20 VAL 72 HG23 0.05 -0.03 0.01 -0.04 0.95 0.94 2docA20 GLN 73 H 0.11 0.01 -0.54 -0.55 8.47 7.51 2docA20 GLN 73 HA -0.02 0.10 0.49 -0.75 4.36 4.18 2docA20 GLN 73 HB2 -0.05 -0.05 0.13 -0.04 2.15 2.14 2docA20 GLN 73 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 2docA20 GLN 73 HG2 0.09 -0.04 -0.07 -0.04 2.40 2.34 2docA20 GLN 73 HG3 0.02 0.04 -0.23 -0.04 2.39 2.18 2docA20 GLN 73 HE21 0.10 -0.08 0.04 -0.04 6.97 6.99 2docA20 GLN 73 HE22 0.06 0.01 0.07 -0.04 7.69 7.79 2docA20 THR 74 H -0.26 0.13 0.15 -0.55 8.28 7.74 2docA20 THR 74 HA -1.25 0.24 0.78 -0.75 4.39 3.41 2docA20 THR 74 HB -1.77 -0.12 0.00 -0.04 4.32 2.39 2docA20 THR 74 HG23 -0.52 -0.02 -0.22 -0.04 1.22 0.41 2docA20 MET 75 H -0.21 0.05 -0.16 -0.55 8.47 7.60 2docA20 MET 75 HA -0.11 0.30 1.00 -0.75 4.52 4.96 2docA20 MET 75 HB2 -0.14 -0.03 -0.03 -0.04 2.15 1.91 2docA20 MET 75 HB3 -0.07 -0.02 0.09 -0.04 2.03 1.99 2docA20 MET 75 HG2 -0.03 -0.01 -0.17 -0.04 2.63 2.38 2docA20 MET 75 HG3 -0.05 0.02 -0.03 -0.04 2.56 2.45 2docA20 MET 75 HE3 -0.03 -0.00 -0.07 -0.04 2.10 1.96 2docA20 VAL 76 H 0.09 0.37 0.15 -0.55 8.24 8.30 2docA20 VAL 76 HA 0.04 0.14 0.78 -0.75 4.13 4.34 2docA20 VAL 76 HB 0.14 0.03 -0.11 -0.04 2.12 2.14 2docA20 VAL 76 HG13 0.08 -0.01 -0.06 -0.04 0.97 0.93 2docA20 VAL 76 HG23 0.16 -0.03 -0.45 -0.04 0.95 0.59 2docA20 VAL 77 H 0.03 0.21 0.11 -0.55 8.24 8.04 2docA20 VAL 77 HA -0.02 0.15 0.91 -0.75 4.13 4.42 2docA20 VAL 77 HB -0.01 -0.04 -0.08 -0.04 2.12 1.95 2docA20 VAL 77 HG13 0.00 0.00 -0.03 -0.04 0.97 0.90 2docA20 VAL 77 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.75 2docA20 LEU 78 H -0.04 0.59 0.11 -0.55 8.37 8.49 2docA20 LEU 78 HA 0.02 0.13 0.66 -0.75 4.35 4.41 2docA20 LEU 78 HB2 -0.02 0.01 0.11 -0.04 1.64 1.69 2docA20 LEU 78 HB3 0.03 0.08 -0.01 -0.04 1.64 1.70 2docA20 LEU 78 HG 0.03 0.01 -0.09 -0.04 1.64 1.55 2docA20 LEU 78 HD13 0.18 -0.01 -0.14 -0.04 0.93 0.91 2docA20 LEU 78 HD23 0.08 0.00 -0.12 -0.04 0.89 0.80 2docA20 ASN 79 H 0.00 0.23 0.15 -0.55 8.53 8.37 2docA20 ASN 79 HA -0.03 0.18 0.72 -0.75 4.76 4.88 2docA20 ASN 79 HB2 -0.00 -0.07 0.08 -0.04 2.88 2.84 2docA20 ASN 79 HB3 -0.01 0.02 -0.07 -0.04 2.79 2.69 2docA20 ASN 79 HD21 0.01 0.03 -0.04 -0.04 7.03 7.00 2docA20 ASN 79 HD22 0.00 -0.02 -0.12 -0.04 7.74 7.56 2docA20 ASN 80 H -0.01 0.07 0.09 -0.55 8.53 8.14 2docA20 ASN 80 HA -0.00 -0.00 0.33 -0.75 4.76 4.33 2docA20 ASN 80 HB2 0.00 0.17 -0.22 -0.04 2.88 2.79 2docA20 ASN 80 HB3 0.01 -0.00 0.24 -0.04 2.79 2.99 2docA20 ASN 80 HD21 0.00 -0.14 -0.18 -0.04 7.03 6.67 2docA20 ASN 80 HD22 0.01 0.02 -0.03 -0.04 7.74 7.69 2docA20 LEU 81 H -0.04 0.13 0.04 -0.55 8.37 7.95 2docA20 LEU 81 HA -0.07 0.12 0.86 -0.75 4.35 4.51 2docA20 LEU 81 HB2 -0.17 0.09 -0.20 -0.04 1.64 1.31 2docA20 LEU 81 HB3 -0.72 -0.04 -0.10 -0.04 1.64 0.73 2docA20 LEU 81 HG -0.11 -0.14 -0.78 -0.04 1.64 0.58 2docA20 LEU 81 HD13 -0.09 -0.04 -0.38 -0.04 0.93 0.38 2docA20 LEU 81 HD23 -0.28 0.02 -0.25 -0.04 0.89 0.34 2docA20 GLU 82 H 0.22 0.08 0.10 -0.55 8.60 8.45 2docA20 GLU 82 HA 0.06 0.11 0.68 -0.75 4.29 4.39 2docA20 GLU 82 HB2 0.17 -0.06 0.08 -0.04 2.09 2.24 2docA20 GLU 82 HB3 0.07 0.10 0.04 -0.04 1.99 2.16 2docA20 GLU 82 HG2 0.05 0.01 -0.04 -0.04 2.34 2.32 2docA20 GLU 82 HG3 0.09 -0.04 -0.00 -0.04 2.34 2.34 2docA20 PRO 83 HA 0.07 0.25 0.50 -0.51 4.44 4.74 2docA20 PRO 83 HB2 0.03 -0.17 0.11 -0.04 2.28 2.22 2docA20 PRO 83 HB3 0.03 0.02 0.19 -0.04 2.02 2.22 2docA20 PRO 83 HG2 0.03 0.03 0.06 -0.04 2.03 2.11 2docA20 PRO 83 HG3 0.02 -0.01 0.10 -0.04 2.03 2.11 2docA20 PRO 83 HD2 0.04 0.03 0.23 -0.04 3.68 3.95 2docA20 PRO 83 HD3 0.03 0.17 0.24 -0.04 3.65 4.05 2docA20 ASN 84 H 0.06 0.24 -0.30 -0.55 8.53 7.99 2docA20 ASN 84 HA 0.05 0.11 0.18 -0.75 4.76 4.35 2docA20 ASN 84 HB2 0.03 -0.13 -0.12 -0.04 2.88 2.61 2docA20 ASN 84 HB3 0.02 0.13 0.06 -0.04 2.79 2.96 2docA20 ASN 84 HD21 0.01 -0.01 0.01 -0.04 7.03 6.99 2docA20 ASN 84 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72 2docA20 THR 85 H 0.14 0.14 -0.28 -0.55 8.28 7.73 2docA20 THR 85 HA -0.06 0.14 0.85 -0.75 4.39 4.57 2docA20 THR 85 HB 0.28 0.24 -0.08 -0.04 4.32 4.72 2docA20 THR 85 HG23 -0.65 -0.01 0.02 -0.04 1.22 0.54 2docA20 THR 86 H -0.29 0.12 0.18 -0.55 8.28 7.74 2docA20 THR 86 HA -0.04 0.23 0.93 -0.75 4.39 4.76 2docA20 THR 86 HB -0.20 -0.07 0.06 -0.04 4.32 4.06 2docA20 THR 86 HG23 -0.12 -0.00 -0.17 -0.04 1.22 0.88 2docA20 TYR 87 H -0.25 0.51 0.23 -0.55 8.29 8.22 2docA20 TYR 87 HA -0.31 0.14 0.93 -0.75 4.56 4.57 2docA20 TYR 87 HB2 -0.91 0.01 -0.02 -0.04 3.06 2.10 2docA20 TYR 87 HB3 -0.34 -0.01 -0.07 -0.04 2.98 2.52 2docA20 TYR 87 HD2 -0.19 0.01 -0.28 -0.04 7.15 6.65 2docA20 TYR 87 HE2 -0.03 0.06 -0.13 -0.04 6.85 6.70 2docA20 GLU 88 H -0.25 0.49 0.26 -0.55 8.60 8.56 2docA20 GLU 88 HA -0.09 0.31 1.06 -0.75 4.29 4.82 2docA20 GLU 88 HB2 -0.10 -0.02 0.09 -0.04 2.09 2.01 2docA20 GLU 88 HB3 0.07 0.05 -0.02 -0.04 1.99 2.05 2docA20 GLU 88 HG2 -0.09 -0.03 -0.13 -0.04 2.34 2.04 2docA20 GLU 88 HG3 -0.17 -0.04 -0.05 -0.04 2.34 2.03 2docA20 ILE 89 H 0.06 0.66 0.38 -0.55 8.25 8.80 2docA20 ILE 89 HA 0.22 0.48 1.16 -0.75 4.18 5.29 2docA20 ILE 89 HB 0.29 -0.01 -0.11 -0.04 1.89 2.02 2docA20 ILE 89 HG12 0.11 -0.07 -0.46 -0.04 1.49 1.02 2docA20 ILE 89 HG13 0.13 -0.03 -0.12 -0.04 1.21 1.16 2docA20 ILE 89 HG23 0.34 -0.00 -0.08 -0.04 0.93 1.14 2docA20 ILE 89 HD13 0.13 -0.01 -0.20 -0.04 0.88 0.76 2docA20 ARG 90 H 0.17 0.43 0.27 -0.55 8.46 8.78 2docA20 ARG 90 HA 0.07 0.13 0.77 -0.75 4.34 4.55 2docA20 ARG 90 HB2 0.08 0.07 -0.02 -0.04 1.90 1.99 2docA20 ARG 90 HB3 0.04 0.01 -0.17 -0.04 1.80 1.65 2docA20 ARG 90 HG2 0.01 0.13 0.11 -0.04 1.67 1.88 2docA20 ARG 90 HG3 -0.05 -0.05 -0.01 -0.04 1.67 1.52 2docA20 ARG 90 HD2 -0.89 -0.02 -0.08 -0.04 3.22 2.19 2docA20 ARG 90 HD3 -0.39 0.02 -0.10 -0.04 3.22 2.71 2docA20 VAL 91 H -0.01 0.17 0.12 -0.55 8.24 7.98 2docA20 VAL 91 HA -0.07 0.27 0.92 -0.75 4.13 4.51 2docA20 VAL 91 HB -0.30 -0.03 0.04 -0.04 2.12 1.79 2docA20 VAL 91 HG13 -0.76 0.02 -0.10 -0.04 0.97 0.09 2docA20 VAL 91 HG23 -0.59 0.00 -0.17 -0.04 0.95 0.15 2docA20 ALA 92 H 0.00 0.41 0.30 -0.55 8.40 8.56 2docA20 ALA 92 HA -0.08 0.21 0.82 -0.75 4.34 4.54 2docA20 ALA 92 HB3 -0.48 -0.00 -0.16 -0.04 1.41 0.72 2docA20 ALA 93 H -0.09 0.25 0.14 -0.55 8.40 8.15 2docA20 ALA 93 HA -0.21 0.16 1.00 -0.75 4.34 4.53 2docA20 ALA 93 HB3 -0.04 0.03 0.08 -0.04 1.41 1.45 2docA20 VAL 94 H -0.39 0.52 0.39 -0.55 8.24 8.21 2docA20 VAL 94 HA -0.17 0.38 1.17 -0.75 4.13 4.75 2docA20 VAL 94 HB -0.69 0.00 0.07 -0.04 2.12 1.46 2docA20 VAL 94 HG13 -0.06 0.03 -0.21 -0.04 0.97 0.68 2docA20 VAL 94 HG23 -0.20 -0.03 -0.23 -0.04 0.95 0.44 2docA20 ASN 95 H -0.10 0.57 0.37 -0.55 8.53 8.82 2docA20 ASN 95 HA -0.13 0.02 1.06 -0.75 4.76 4.96 2docA20 ASN 95 HB2 -0.17 0.19 -0.09 -0.04 2.88 2.77 2docA20 ASN 95 HB3 -0.13 -0.03 -0.11 -0.04 2.79 2.48 2docA20 ASN 95 HD21 -0.03 0.19 -0.17 -0.04 7.03 6.98 2docA20 ASN 95 HD22 -0.03 0.32 0.24 -0.04 7.74 8.22 2docA20 GLY 96 H -0.32 0.35 0.13 -0.55 8.43 8.05 2docA20 GLY 96 HA2 0.15 0.05 0.31 -0.51 4.01 4.01 2docA20 GLY 96 HA3 -0.03 0.02 0.33 -0.51 4.01 3.81 2docA20 LYS 97 H -0.05 -0.05 -0.60 -0.55 8.42 7.17 2docA20 LYS 97 HA -0.01 0.06 0.48 -0.75 4.32 4.10 2docA20 LYS 97 HB2 -0.03 -0.01 0.09 -0.04 1.87 1.89 2docA20 LYS 97 HB3 -0.04 -0.07 0.04 -0.04 1.79 1.69 2docA20 LYS 97 HG2 -0.03 -0.08 -0.39 -0.04 1.46 0.92 2docA20 LYS 97 HG3 -0.02 -0.00 -0.19 -0.04 1.46 1.21 2docA20 LYS 97 HD2 -0.03 -0.09 -0.05 -0.04 1.69 1.48 2docA20 LYS 97 HD3 -0.03 0.04 -0.33 -0.04 1.68 1.32 2docA20 LYS 97 HE2 -0.01 -0.01 0.06 -0.04 2.99 2.99 2docA20 LYS 97 HE3 -0.02 0.19 0.06 -0.04 2.99 3.17 2docA20 GLY 98 H -0.04 0.06 0.09 -0.55 8.43 7.99 2docA20 GLY 98 HA2 -0.01 0.08 0.25 -0.51 4.01 3.81 2docA20 GLY 98 HA3 -0.03 0.07 0.51 -0.51 4.01 4.06 2docA20 GLN 99 H -0.06 0.19 0.09 -0.55 8.47 8.15 2docA20 GLN 99 HA -0.15 0.22 0.95 -0.75 4.36 4.63 2docA20 GLN 99 HB2 -0.11 -0.04 -0.03 -0.04 2.15 1.93 2docA20 GLN 99 HB3 -0.10 0.02 0.14 -0.04 2.02 2.04 2docA20 GLN 99 HG2 -0.39 0.05 -0.39 -0.04 2.40 1.63 2docA20 GLN 99 HG3 -0.35 -0.01 -0.23 -0.04 2.39 1.76 2docA20 GLN 99 HE21 -0.33 -0.02 -0.18 -0.04 6.97 6.39 2docA20 GLN 99 HE22 0.06 -0.01 -0.15 -0.04 7.69 7.56 2docA20 GLY 100 H -0.12 0.41 0.22 -0.55 8.43 8.39 2docA20 GLY 100 HA2 -0.07 -0.03 0.30 -0.51 4.01 3.70 2docA20 GLY 100 HA3 -0.08 0.26 0.44 -0.51 4.01 4.11 2docA20 ASP 101 H -0.10 0.24 0.12 -0.55 8.40 8.11 2docA20 ASP 101 HA -0.08 0.18 0.83 -0.75 4.63 4.81 2docA20 ASP 101 HB2 -0.02 -0.10 0.05 -0.04 2.71 2.59 2docA20 ASP 101 HB3 0.00 0.10 0.01 -0.04 2.70 2.77 2docA20 TYR 102 H 0.09 0.12 0.10 -0.55 8.29 8.05 2docA20 TYR 102 HA -0.04 0.11 0.51 -0.75 4.56 4.39 2docA20 TYR 102 HB2 -0.07 -0.04 0.07 -0.04 3.06 2.98 2docA20 TYR 102 HB3 -0.06 0.09 -0.05 -0.04 2.98 2.92 2docA20 TYR 102 HD2 -0.08 0.01 -0.18 -0.04 7.15 6.86 2docA20 TYR 102 HE2 -0.10 0.02 -0.13 -0.04 6.85 6.61 2docA20 SER 103 H 0.10 0.59 0.31 -0.55 8.46 8.91 2docA20 SER 103 HA 0.05 0.06 0.56 -0.75 4.49 4.41 2docA20 SER 103 HB2 0.04 0.01 0.14 -0.04 3.95 4.10 2docA20 SER 103 HB3 0.01 0.07 0.20 -0.04 3.93 4.17 2docA20 LYS 104 H 0.05 0.11 0.15 -0.55 8.42 8.17 2docA20 LYS 104 HA 0.04 -0.02 0.37 -0.75 4.32 3.96 2docA20 LYS 104 HB2 0.04 -0.02 0.16 -0.04 1.87 2.01 2docA20 LYS 104 HB3 0.05 -0.02 0.12 -0.04 1.79 1.89 2docA20 LYS 104 HG2 0.04 0.19 -0.22 -0.04 1.46 1.43 2docA20 LYS 104 HG3 0.03 -0.03 0.03 -0.04 1.46 1.45 2docA20 LYS 104 HD2 0.04 -0.03 0.01 -0.04 1.69 1.67 2docA20 LYS 104 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 2docA20 LYS 104 HE2 0.03 -0.00 0.02 -0.04 2.99 2.99 2docA20 LYS 104 HE3 0.03 -0.01 0.04 -0.04 2.99 3.01 2docA20 ILE 105 H 0.04 0.03 0.18 -0.55 8.25 7.95 2docA20 ILE 105 HA 0.07 0.07 0.39 -0.75 4.18 3.96 2docA20 ILE 105 HB 0.05 -0.07 0.11 -0.04 1.89 1.94 2docA20 ILE 105 HG12 0.02 -0.02 0.09 -0.04 1.49 1.54 2docA20 ILE 105 HG13 0.04 -0.02 -0.00 -0.04 1.21 1.19 2docA20 ILE 105 HG23 0.09 -0.00 -0.20 -0.04 0.93 0.78 2docA20 ILE 105 HD13 0.02 0.02 -0.07 -0.04 0.88 0.81 2docA20 GLU 106 H 0.09 0.69 0.43 -0.55 8.60 9.26 2docA20 GLU 106 HA 0.07 0.12 0.88 -0.75 4.29 4.60 2docA20 GLU 106 HB2 0.12 0.12 0.15 -0.04 2.09 2.43 2docA20 GLU 106 HB3 0.15 -0.08 -0.05 -0.04 1.99 1.97 2docA20 GLU 106 HG2 0.06 0.15 -0.03 -0.04 2.34 2.47 2docA20 GLU 106 HG3 0.08 -0.10 -0.11 -0.04 2.34 2.17 2docA20 ILE 107 H 0.07 0.20 0.14 -0.55 8.25 8.11 2docA20 ILE 107 HA -0.07 0.26 1.04 -0.75 4.18 4.66 2docA20 ILE 107 HB 0.01 -0.01 0.12 -0.04 1.89 1.97 2docA20 ILE 107 HG12 -0.03 0.00 -0.17 -0.04 1.49 1.25 2docA20 ILE 107 HG13 0.02 -0.03 -0.63 -0.04 1.21 0.52 2docA20 ILE 107 HG23 -0.05 -0.02 -0.20 -0.04 0.93 0.62 2docA20 ILE 107 HD13 0.00 0.00 -0.08 -0.04 0.88 0.76 2docA20 PHE 108 H -0.32 0.62 0.27 -0.55 8.34 8.35 2docA20 PHE 108 HA 0.04 0.16 0.97 -0.75 4.62 5.03 2docA20 PHE 108 HB2 0.04 0.04 -0.03 -0.04 3.15 3.15 2docA20 PHE 108 HB3 0.04 -0.03 -0.15 -0.04 3.06 2.87 2docA20 PHE 108 HD2 0.05 -0.00 -0.40 -0.04 7.28 6.88 2docA20 PHE 108 HE2 -0.06 -0.00 -0.20 -0.04 7.38 7.07 2docA20 PHE 108 HZ -0.11 -0.01 -0.19 -0.04 7.32 6.98 2docA20 GLN 109 H 0.19 0.18 0.12 -0.55 8.47 8.42 2docA20 GLN 109 HA 0.17 0.22 1.11 -0.75 4.36 5.10 2docA20 GLN 109 HB2 0.04 -0.11 -0.09 -0.04 2.15 1.95 2docA20 GLN 109 HB3 0.08 -0.04 0.10 -0.04 2.02 2.12 2docA20 GLN 109 HG2 0.08 0.34 -0.32 -0.04 2.40 2.46 2docA20 GLN 109 HG3 0.05 -0.04 -0.49 -0.04 2.39 1.88 2docA20 GLN 109 HE21 0.04 0.08 -0.09 -0.04 6.97 6.95 2docA20 GLN 109 HE22 0.02 -0.04 -0.07 -0.04 7.69 7.56 2docA20 THR 110 H 0.31 0.41 0.23 -0.55 8.28 8.68 2docA20 THR 110 HA 0.14 0.10 0.34 -0.75 4.39 4.22 2docA20 THR 110 HB 0.08 -0.05 0.19 -0.04 4.32 4.50 2docA20 THR 110 HG23 0.10 -0.03 -0.26 -0.04 1.22 0.98 2docA20 LEU 111 H 0.05 0.33 -0.07 -0.55 8.37 8.13 2docA20 LEU 111 HA 0.04 0.21 0.60 -0.75 4.35 4.44 2docA20 LEU 111 HB2 0.02 -0.18 -0.15 -0.04 1.64 1.29 2docA20 LEU 111 HB3 0.02 0.08 -0.07 -0.04 1.64 1.63 2docA20 LEU 111 HG 0.03 0.03 -0.16 -0.04 1.64 1.49 2docA20 LEU 111 HD13 0.00 0.01 -0.02 -0.04 0.93 0.89 2docA20 LEU 111 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 2docA20 PRO 112 HA 0.03 -0.05 0.46 -0.51 4.44 4.37 2docA20 PRO 112 HB2 0.02 0.12 0.02 -0.04 2.28 2.40 2docA20 PRO 112 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 2docA20 PRO 112 HG2 0.02 0.02 0.12 -0.04 2.03 2.15 2docA20 PRO 112 HG3 0.02 0.05 0.10 -0.04 2.03 2.15 2docA20 PRO 112 HD2 0.02 0.06 0.20 -0.04 3.68 3.93 2docA20 PRO 112 HD3 0.03 0.23 0.23 -0.04 3.65 4.09 2docA20 VAL 113 H 0.02 0.07 0.19 -0.55 8.24 7.98 2docA20 VAL 113 HA 0.01 -0.06 0.36 -0.75 4.13 3.68 2docA20 VAL 113 HB 0.01 -0.00 0.05 -0.04 2.12 2.14 2docA20 VAL 113 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 2docA20 VAL 113 HG23 0.02 0.01 0.10 -0.04 0.95 1.04 2docA20 SER 114 H 0.01 0.06 0.21 -0.55 8.46 8.19 2docA20 SER 114 HA 0.01 0.23 0.96 -0.75 4.49 4.94 2docA20 SER 114 HB2 0.01 0.10 0.01 -0.04 3.95 4.03 2docA20 SER 114 HB3 0.01 -0.06 0.03 -0.04 3.93 3.87 2docA20 GLY 115 H 0.00 0.24 0.14 -0.55 8.43 8.27 2docA20 GLY 115 HA2 0.00 0.05 0.41 -0.51 4.01 3.97 2docA20 GLY 115 HA3 0.00 0.08 0.30 -0.51 4.01 3.89 2docA20 PRO 116 HA 0.00 0.03 0.48 -0.51 4.44 4.44 2docA20 PRO 116 HB2 0.00 0.02 0.00 -0.04 2.28 2.26 2docA20 PRO 116 HB3 0.00 0.02 0.10 -0.04 2.02 2.09 2docA20 PRO 116 HG2 0.00 0.04 0.15 -0.04 2.03 2.18 2docA20 PRO 116 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 2docA20 PRO 116 HD2 0.00 0.13 0.22 -0.04 3.68 3.99 2docA20 PRO 116 HD3 0.00 0.11 0.16 -0.04 3.65 3.88 2docA20 SER 117 H 0.00 0.23 0.22 -0.55 8.46 8.37 2docA20 SER 117 HA 0.00 0.07 0.57 -0.75 4.49 4.38 2docA20 SER 117 HB2 0.00 0.10 -0.29 -0.04 3.95 3.72 2docA20 SER 117 HB3 0.00 0.04 -0.10 -0.04 3.93 3.82 2docA20 SER 118 H 0.00 0.14 0.10 -0.55 8.46 8.15 2docA20 SER 118 HA 0.00 -0.04 0.36 -0.75 4.49 4.06 2docA20 SER 118 HB2 0.00 0.04 0.15 -0.04 3.95 4.10 2docA20 SER 118 HB3 0.00 0.03 0.05 -0.04 3.93 3.96 2docA20 GLY 119 H 0.00 0.05 0.17 -0.55 8.43 8.10 2docA20 GLY 119 HA2 0.00 0.01 0.26 -0.51 4.01 3.77 2docA20 GLY 119 HA3 0.00 0.02 0.19 -0.51 4.01 3.71