============================================================================= 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 7.061 0.243 -2.833 -99.200 -91.000 TYR 41 0.840 11.933 5.058 -0.701 -99.200 -91.000 HIS 45 0.900 3.390 8.606 -4.484 -99.200 -91.000 PHE 46 1.000 -1.234 5.245 -1.879 -99.200 -91.000 HIS 48 0.900 2.225 13.025 -1.319 -99.200 -91.000 HIS 54 0.900 5.230 7.831 8.722 -99.200 -91.000 TYR 61 0.840 1.750 -9.710 0.015 -99.200 -91.000 HIS 75 0.900 6.823 -9.783 4.681 -99.200 -91.000 PHE 88 1.000 -5.589 -1.714 8.383 -99.200 -91.000 TYR 95 0.840 -4.417 11.831 12.546 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dafA4 GLY 1 HA2 0.00 -0.03 0.16 -0.51 4.01 3.63 2dafA4 GLY 1 HA3 0.00 -0.04 0.19 -0.51 4.01 3.65 2dafA4 SER 2 H 0.00 0.23 0.17 -0.55 8.46 8.32 2dafA4 SER 2 HA -0.00 0.09 0.51 -0.75 4.49 4.33 2dafA4 SER 2 HB2 0.00 -0.05 -0.16 -0.04 3.95 3.70 2dafA4 SER 2 HB3 -0.00 0.02 0.10 -0.04 3.93 4.00 2dafA4 SER 3 H -0.01 0.20 0.19 -0.55 8.46 8.31 2dafA4 SER 3 HA -0.01 0.18 0.80 -0.75 4.49 4.71 2dafA4 SER 3 HB2 -0.01 -0.00 -0.00 -0.04 3.95 3.90 2dafA4 SER 3 HB3 -0.01 -0.01 0.17 -0.04 3.93 4.04 2dafA4 GLY 4 H -0.02 0.17 0.17 -0.55 8.43 8.20 2dafA4 GLY 4 HA2 -0.03 0.21 0.87 -0.51 4.01 4.55 2dafA4 GLY 4 HA3 -0.04 0.03 0.30 -0.51 4.01 3.79 2dafA4 SER 5 H -0.04 0.25 0.19 -0.55 8.46 8.31 2dafA4 SER 5 HA -0.03 0.11 0.67 -0.75 4.49 4.49 2dafA4 SER 5 HB2 -0.02 0.05 0.08 -0.04 3.95 4.02 2dafA4 SER 5 HB3 -0.02 0.07 -0.19 -0.04 3.93 3.75 2dafA4 SER 6 H -0.03 0.19 0.18 -0.55 8.46 8.26 2dafA4 SER 6 HA -0.05 0.20 0.91 -0.75 4.49 4.80 2dafA4 SER 6 HB2 -0.04 -0.05 0.07 -0.04 3.95 3.89 2dafA4 SER 6 HB3 -0.08 0.05 -0.05 -0.04 3.93 3.82 2dafA4 GLY 7 H -0.02 0.10 0.05 -0.55 8.43 8.00 2dafA4 GLY 7 HA2 -0.01 -0.00 0.35 -0.51 4.01 3.84 2dafA4 GLY 7 HA3 -0.01 0.22 0.87 -0.51 4.01 4.58 2dafA4 GLN 8 H 0.00 0.23 0.19 -0.55 8.47 8.35 2dafA4 GLN 8 HA 0.01 0.13 0.68 -0.75 4.36 4.43 2dafA4 GLN 8 HB2 0.02 0.04 0.10 -0.04 2.15 2.26 2dafA4 GLN 8 HB3 0.01 0.07 -0.16 -0.04 2.02 1.89 2dafA4 GLN 8 HG2 0.01 -0.15 -0.01 -0.04 2.40 2.20 2dafA4 GLN 8 HG3 0.03 0.10 -0.21 -0.04 2.39 2.26 2dafA4 GLN 8 HE21 -0.01 -0.07 -0.04 -0.04 6.97 6.81 2dafA4 GLN 8 HE22 0.02 0.01 -0.02 -0.04 7.69 7.65 2dafA4 GLU 9 H 0.01 0.12 0.14 -0.55 8.60 8.32 2dafA4 GLU 9 HA 0.01 0.08 0.55 -0.75 4.29 4.17 2dafA4 GLU 9 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 2dafA4 GLU 9 HB3 0.01 0.09 -0.00 -0.04 1.99 2.05 2dafA4 GLU 9 HG2 0.01 0.02 0.05 -0.04 2.34 2.37 2dafA4 GLU 9 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 2dafA4 SER 10 H 0.01 0.12 0.19 -0.55 8.46 8.24 2dafA4 SER 10 HA 0.02 0.16 0.80 -0.75 4.49 4.72 2dafA4 SER 10 HB2 0.02 0.03 0.04 -0.04 3.95 4.00 2dafA4 SER 10 HB3 0.02 0.03 0.08 -0.04 3.93 4.02 2dafA4 VAL 11 H 0.01 0.25 0.17 -0.55 8.24 8.12 2dafA4 VAL 11 HA -0.00 0.16 0.82 -0.75 4.13 4.35 2dafA4 VAL 11 HB -0.01 -0.00 0.02 -0.04 2.12 2.08 2dafA4 VAL 11 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 2dafA4 VAL 11 HG23 -0.00 0.09 -0.34 -0.04 0.95 0.66 2dafA4 GLU 12 H -0.01 0.21 0.02 -0.55 8.60 8.27 2dafA4 GLU 12 HA -0.02 0.21 0.89 -0.75 4.29 4.62 2dafA4 GLU 12 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.15 2dafA4 GLU 12 HB3 -0.00 0.06 -0.02 -0.04 1.99 1.98 2dafA4 GLU 12 HG2 -0.01 -0.01 0.14 -0.04 2.34 2.42 2dafA4 GLU 12 HG3 -0.00 0.04 0.05 -0.04 2.34 2.38 2dafA4 ASP 13 H -0.04 0.29 -0.14 -0.55 8.40 7.96 2dafA4 ASP 13 HA -0.03 0.18 0.96 -0.75 4.63 4.99 2dafA4 ASP 13 HB2 -0.05 0.00 0.03 -0.04 2.71 2.65 2dafA4 ASP 13 HB3 -0.04 0.04 -0.03 -0.04 2.70 2.62 2dafA4 SER 14 H -0.03 0.22 0.10 -0.55 8.46 8.20 2dafA4 SER 14 HA -0.04 0.09 0.33 -0.75 4.49 4.11 2dafA4 SER 14 HB2 -0.08 0.18 0.07 -0.04 3.95 4.07 2dafA4 SER 14 HB3 -0.06 -0.06 0.21 -0.04 3.93 3.98 2dafA4 LEU 15 H -0.03 0.09 -0.16 -0.55 8.37 7.72 2dafA4 LEU 15 HA -0.06 0.20 0.56 -0.75 4.35 4.31 2dafA4 LEU 15 HB2 -0.02 -0.02 -0.04 -0.04 1.64 1.52 2dafA4 LEU 15 HB3 -0.00 0.04 -0.17 -0.04 1.64 1.47 2dafA4 LEU 15 HG -0.04 -0.11 -0.27 -0.04 1.64 1.18 2dafA4 LEU 15 HD13 -0.00 0.04 -0.05 -0.04 0.93 0.87 2dafA4 LEU 15 HD23 -0.03 0.01 -0.41 -0.04 0.89 0.41 2dafA4 ALA 16 H -0.01 0.78 0.34 -0.55 8.40 8.96 2dafA4 ALA 16 HA 0.00 -0.01 1.10 -0.75 4.34 4.68 2dafA4 ALA 16 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 2dafA4 THR 17 H 0.02 0.20 0.21 -0.55 8.28 8.16 2dafA4 THR 17 HA 0.03 -0.03 0.43 -0.75 4.39 4.06 2dafA4 THR 17 HB 0.02 0.04 0.22 -0.04 4.32 4.55 2dafA4 THR 17 HG23 0.02 -0.00 -0.08 -0.04 1.22 1.11 2dafA4 VAL 18 H 0.04 0.25 0.32 -0.55 8.24 8.31 2dafA4 VAL 18 HA 0.02 0.08 0.93 -0.75 4.13 4.40 2dafA4 VAL 18 HB 0.05 0.11 0.22 -0.04 2.12 2.46 2dafA4 VAL 18 HG13 -0.05 -0.01 -0.26 -0.04 0.97 0.60 2dafA4 VAL 18 HG23 0.07 -0.01 -0.21 -0.04 0.95 0.76 2dafA4 LYS 19 H 0.02 0.31 0.10 -0.55 8.42 8.29 2dafA4 LYS 19 HA 0.01 0.18 0.96 -0.75 4.32 4.72 2dafA4 LYS 19 HB2 0.02 0.10 0.35 -0.04 1.87 2.29 2dafA4 LYS 19 HB3 0.01 0.02 0.03 -0.04 1.79 1.81 2dafA4 LYS 19 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.38 2dafA4 LYS 19 HG3 0.02 -0.05 -0.06 -0.04 1.46 1.33 2dafA4 LYS 19 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 2dafA4 LYS 19 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.60 2dafA4 LYS 19 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.88 2dafA4 LYS 19 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2dafA4 VAL 20 H 0.00 0.73 0.42 -0.55 8.24 8.84 2dafA4 VAL 20 HA -0.07 0.34 1.00 -0.75 4.13 4.65 2dafA4 VAL 20 HB -0.03 -0.03 0.10 -0.04 2.12 2.12 2dafA4 VAL 20 HG13 -0.31 -0.01 -0.21 -0.04 0.97 0.40 2dafA4 VAL 20 HG23 -0.16 0.02 -0.16 -0.04 0.95 0.61 2dafA4 VAL 21 H -0.04 0.57 0.40 -0.55 8.24 8.62 2dafA4 VAL 21 HA -0.00 0.30 1.09 -0.75 4.13 4.76 2dafA4 VAL 21 HB 0.00 -0.07 0.04 -0.04 2.12 2.04 2dafA4 VAL 21 HG13 0.01 0.02 -0.19 -0.04 0.97 0.77 2dafA4 VAL 21 HG23 0.01 0.02 -0.22 -0.04 0.95 0.72 2dafA4 LEU 22 H 0.01 0.69 0.19 -0.55 8.37 8.72 2dafA4 LEU 22 HA -0.00 0.16 0.70 -0.75 4.35 4.46 2dafA4 LEU 22 HB2 0.03 -0.14 0.23 -0.04 1.64 1.71 2dafA4 LEU 22 HB3 0.03 -0.16 0.02 -0.04 1.64 1.50 2dafA4 LEU 22 HG 0.03 0.05 -0.11 -0.04 1.64 1.57 2dafA4 LEU 22 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.83 2dafA4 LEU 22 HD23 0.03 0.04 -0.11 -0.04 0.89 0.81 2dafA4 ILE 23 H 0.06 0.58 0.40 -0.55 8.25 8.74 2dafA4 ILE 23 HA 0.03 0.10 0.45 -0.75 4.18 4.00 2dafA4 ILE 23 HB 0.15 0.12 0.30 -0.04 1.89 2.42 2dafA4 ILE 23 HG12 0.12 -0.02 -0.02 -0.04 1.49 1.53 2dafA4 ILE 23 HG13 0.11 -0.05 -0.09 -0.04 1.21 1.15 2dafA4 ILE 23 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.70 2dafA4 ILE 23 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 2dafA4 PRO 24 HA 0.02 0.12 0.41 -0.51 4.44 4.47 2dafA4 PRO 24 HB2 0.03 0.13 0.00 -0.04 2.28 2.41 2dafA4 PRO 24 HB3 0.04 0.02 0.13 -0.04 2.02 2.16 2dafA4 PRO 24 HG2 0.05 0.04 0.04 -0.04 2.03 2.12 2dafA4 PRO 24 HG3 0.07 -0.01 0.13 -0.04 2.03 2.18 2dafA4 PRO 24 HD2 0.06 -0.03 0.28 -0.04 3.68 3.95 2dafA4 PRO 24 HD3 0.10 0.10 0.29 -0.04 3.65 4.11 2dafA4 VAL 25 H 0.03 -0.05 -0.36 -0.55 8.24 7.32 2dafA4 VAL 25 HA 0.02 0.20 0.62 -0.75 4.13 4.21 2dafA4 VAL 25 HB 0.03 -0.19 0.03 -0.04 2.12 1.95 2dafA4 VAL 25 HG13 0.03 0.00 -0.04 -0.04 0.97 0.92 2dafA4 VAL 25 HG23 0.04 -0.01 -0.25 -0.04 0.95 0.69 2dafA4 GLY 26 H 0.02 0.02 -0.12 -0.55 8.43 7.81 2dafA4 GLY 26 HA2 0.01 0.21 0.35 -0.51 4.01 4.07 2dafA4 GLY 26 HA3 0.01 0.15 0.64 -0.51 4.01 4.30 2dafA4 GLN 27 H 0.02 -0.09 -0.15 -0.55 8.47 7.70 2dafA4 GLN 27 HA 0.02 0.15 0.56 -0.75 4.36 4.34 2dafA4 GLN 27 HB2 0.03 0.02 -0.02 -0.04 2.15 2.14 2dafA4 GLN 27 HB3 0.04 -0.06 -0.04 -0.04 2.02 1.91 2dafA4 GLN 27 HG2 0.03 0.13 0.00 -0.04 2.40 2.52 2dafA4 GLN 27 HG3 0.02 0.01 0.06 -0.04 2.39 2.44 2dafA4 GLN 27 HE21 0.04 0.01 -0.07 -0.04 6.97 6.91 2dafA4 GLN 27 HE22 0.03 0.11 -0.04 -0.04 7.69 7.75 2dafA4 GLU 28 H 0.02 0.14 0.18 -0.55 8.60 8.40 2dafA4 GLU 28 HA 0.02 0.30 1.07 -0.75 4.29 4.92 2dafA4 GLU 28 HB2 0.02 -0.06 0.11 -0.04 2.09 2.12 2dafA4 GLU 28 HB3 0.02 0.00 -0.06 -0.04 1.99 1.91 2dafA4 GLU 28 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.23 2dafA4 GLU 28 HG3 0.01 0.05 -0.07 -0.04 2.34 2.30 2dafA4 ILE 29 H 0.03 0.78 0.37 -0.55 8.25 8.87 2dafA4 ILE 29 HA 0.04 0.15 0.92 -0.75 4.18 4.54 2dafA4 ILE 29 HB 0.13 -0.03 0.03 -0.04 1.89 1.98 2dafA4 ILE 29 HG12 0.07 0.14 -0.26 -0.04 1.49 1.40 2dafA4 ILE 29 HG13 0.08 -0.04 -0.44 -0.04 1.21 0.77 2dafA4 ILE 29 HG23 0.09 0.02 -0.09 -0.04 0.93 0.91 2dafA4 ILE 29 HD13 0.20 -0.02 -0.08 -0.04 0.88 0.93 2dafA4 VAL 30 H 0.03 0.22 0.15 -0.55 8.24 8.10 2dafA4 VAL 30 HA 0.03 0.20 1.06 -0.75 4.13 4.66 2dafA4 VAL 30 HB 0.02 0.00 0.12 -0.04 2.12 2.22 2dafA4 VAL 30 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.81 2dafA4 VAL 30 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 2dafA4 ILE 31 H 0.03 0.48 0.23 -0.55 8.25 8.44 2dafA4 ILE 31 HA 0.02 0.15 0.69 -0.75 4.18 4.28 2dafA4 ILE 31 HB -0.01 0.06 -0.17 -0.04 1.89 1.74 2dafA4 ILE 31 HG12 0.04 0.10 -0.35 -0.04 1.49 1.24 2dafA4 ILE 31 HG13 -0.02 -0.00 0.05 -0.04 1.21 1.19 2dafA4 ILE 31 HG23 0.04 0.01 -0.06 -0.04 0.93 0.88 2dafA4 ILE 31 HD13 -0.16 -0.03 -0.08 -0.04 0.88 0.57 2dafA4 PRO 32 HA 0.06 0.05 0.46 -0.51 4.44 4.50 2dafA4 PRO 32 HB2 0.03 -0.01 -0.03 -0.04 2.28 2.23 2dafA4 PRO 32 HB3 0.03 0.01 0.02 -0.04 2.02 2.03 2dafA4 PRO 32 HG2 0.04 0.03 0.14 -0.04 2.03 2.20 2dafA4 PRO 32 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 2dafA4 PRO 32 HD2 0.02 0.13 0.22 -0.04 3.68 4.01 2dafA4 PRO 32 HD3 0.03 0.14 0.12 -0.04 3.65 3.89 2dafA4 PHE 33 H 0.14 0.44 0.39 -0.55 8.34 8.75 2dafA4 PHE 33 HA -0.02 0.16 0.97 -0.75 4.62 4.99 2dafA4 PHE 33 HB2 -0.01 0.09 -0.05 -0.04 3.15 3.14 2dafA4 PHE 33 HB3 -0.03 0.01 0.03 -0.04 3.06 3.02 2dafA4 PHE 33 HD2 -0.02 0.03 -0.00 -0.04 7.28 7.25 2dafA4 PHE 33 HE2 0.04 -0.05 -0.01 -0.04 7.38 7.33 2dafA4 PHE 33 HZ 0.06 0.09 0.03 -0.04 7.32 7.46 2dafA4 LYS 34 H -0.87 0.15 0.19 -0.55 8.42 7.33 2dafA4 LYS 34 HA -0.21 0.28 0.76 -0.75 4.32 4.40 2dafA4 LYS 34 HB2 -0.57 0.01 0.21 -0.04 1.87 1.47 2dafA4 LYS 34 HB3 -0.31 -0.19 0.10 -0.04 1.79 1.35 2dafA4 LYS 34 HG2 -0.16 0.21 -0.07 -0.04 1.46 1.39 2dafA4 LYS 34 HG3 -0.21 -0.01 0.01 -0.04 1.46 1.20 2dafA4 LYS 34 HD2 -0.20 -0.07 0.01 -0.04 1.69 1.38 2dafA4 LYS 34 HD3 -0.13 0.03 0.03 -0.04 1.68 1.57 2dafA4 LYS 34 HE2 -0.14 0.05 0.02 -0.04 2.99 2.88 2dafA4 LYS 34 HE3 -0.34 -0.05 0.04 -0.04 2.99 2.60 2dafA4 VAL 35 H -0.14 0.52 0.32 -0.55 8.24 8.39 2dafA4 VAL 35 HA -0.09 0.13 0.57 -0.75 4.13 3.98 2dafA4 VAL 35 HB -0.04 -0.02 -0.01 -0.04 2.12 2.00 2dafA4 VAL 35 HG13 -0.04 0.01 -0.24 -0.04 0.97 0.66 2dafA4 VAL 35 HG23 -0.06 0.02 -0.09 -0.04 0.95 0.78 2dafA4 ASP 36 H -0.19 0.08 -0.21 -0.55 8.40 7.54 2dafA4 ASP 36 HA -0.09 0.16 0.86 -0.75 4.63 4.81 2dafA4 ASP 36 HB2 -0.08 0.03 0.02 -0.04 2.71 2.65 2dafA4 ASP 36 HB3 -0.12 0.01 0.05 -0.04 2.70 2.60 2dafA4 THR 37 H -0.31 0.11 -0.32 -0.55 8.28 7.22 2dafA4 THR 37 HA -0.25 0.15 0.88 -0.75 4.39 4.42 2dafA4 THR 37 HB -0.72 -0.00 0.16 -0.04 4.32 3.71 2dafA4 THR 37 HG23 -0.92 0.00 -0.01 -0.04 1.22 0.26 2dafA4 ILE 38 H -0.07 0.12 0.12 -0.55 8.25 7.87 2dafA4 ILE 38 HA 0.05 0.29 0.32 -0.75 4.18 4.08 2dafA4 ILE 38 HB 0.10 0.08 -0.01 -0.04 1.89 2.03 2dafA4 ILE 38 HG12 0.18 -0.05 0.10 -0.04 1.49 1.68 2dafA4 ILE 38 HG13 0.35 -0.26 -0.05 -0.04 1.21 1.20 2dafA4 ILE 38 HG23 0.04 0.04 0.02 -0.04 0.93 0.99 2dafA4 ILE 38 HD13 0.17 0.02 -0.01 -0.04 0.88 1.03 2dafA4 LEU 39 H 0.12 0.69 0.35 -0.55 8.37 8.99 2dafA4 LEU 39 HA 0.38 0.07 0.41 -0.75 4.35 4.47 2dafA4 LEU 39 HB2 0.06 0.07 -0.04 -0.04 1.64 1.69 2dafA4 LEU 39 HB3 0.00 -0.05 -0.02 -0.04 1.64 1.53 2dafA4 LEU 39 HG 0.13 0.02 0.02 -0.04 1.64 1.77 2dafA4 LEU 39 HD13 0.03 0.06 -0.20 -0.04 0.93 0.78 2dafA4 LEU 39 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 2dafA4 LYS 40 H 0.15 0.15 -0.54 -0.55 8.42 7.62 2dafA4 LYS 40 HA 0.01 0.07 0.31 -0.75 4.32 3.95 2dafA4 LYS 40 HB2 0.06 -0.03 -0.00 -0.04 1.87 1.85 2dafA4 LYS 40 HB3 0.10 0.04 -0.05 -0.04 1.79 1.84 2dafA4 LYS 40 HG2 -0.16 0.01 0.03 -0.04 1.46 1.30 2dafA4 LYS 40 HG3 -0.09 0.01 -0.03 -0.04 1.46 1.32 2dafA4 LYS 40 HD2 -0.12 0.02 -0.20 -0.04 1.69 1.35 2dafA4 LYS 40 HD3 -0.17 -0.05 -0.09 -0.04 1.68 1.34 2dafA4 LYS 40 HE2 -0.14 0.01 -0.04 -0.04 2.99 2.78 2dafA4 LYS 40 HE3 -0.15 0.03 -0.05 -0.04 2.99 2.77 2dafA4 TYR 41 H 0.53 0.33 -0.26 -0.55 8.29 8.34 2dafA4 TYR 41 HA 0.12 0.03 0.33 -0.75 4.56 4.29 2dafA4 TYR 41 HB2 0.40 0.16 0.10 -0.04 3.06 3.68 2dafA4 TYR 41 HB3 0.32 0.03 -0.01 -0.04 2.98 3.28 2dafA4 TYR 41 HD2 0.09 -0.00 0.01 -0.04 7.15 7.21 2dafA4 TYR 41 HE2 0.02 0.01 0.01 -0.04 6.85 6.84 2dafA4 LEU 42 H 0.34 0.21 -0.13 -0.55 8.37 8.25 2dafA4 LEU 42 HA 0.09 0.02 0.34 -0.75 4.35 4.04 2dafA4 LEU 42 HB2 -1.69 -0.03 0.08 -0.04 1.64 -0.04 2dafA4 LEU 42 HB3 -0.56 0.11 0.01 -0.04 1.64 1.17 2dafA4 LEU 42 HG -0.12 -0.01 -0.11 -0.04 1.64 1.36 2dafA4 LEU 42 HD13 -0.15 0.00 -0.06 -0.04 0.93 0.68 2dafA4 LEU 42 HD23 -0.51 0.01 -0.11 -0.04 0.89 0.23 2dafA4 LYS 43 H 0.03 0.42 -0.46 -0.55 8.42 7.85 2dafA4 LYS 43 HA -0.00 0.03 0.33 -0.75 4.32 3.93 2dafA4 LYS 43 HB2 -0.03 0.04 -0.01 -0.04 1.87 1.84 2dafA4 LYS 43 HB3 -0.01 0.07 0.13 -0.04 1.79 1.94 2dafA4 LYS 43 HG2 0.07 -0.07 -0.09 -0.04 1.46 1.32 2dafA4 LYS 43 HG3 -0.03 0.01 -0.07 -0.04 1.46 1.32 2dafA4 LYS 43 HD2 -0.05 -0.14 -0.05 -0.04 1.69 1.41 2dafA4 LYS 43 HD3 0.03 0.23 0.01 -0.04 1.68 1.90 2dafA4 LYS 43 HE2 -0.08 0.00 -0.16 -0.04 2.99 2.72 2dafA4 LYS 43 HE3 -0.05 -0.07 -0.17 -0.04 2.99 2.67 2dafA4 ASP 44 H 0.08 0.72 -0.01 -0.55 8.40 8.64 2dafA4 ASP 44 HA 0.13 0.01 0.52 -0.75 4.63 4.53 2dafA4 ASP 44 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 2dafA4 ASP 44 HB3 0.04 0.12 0.19 -0.04 2.70 3.01 2dafA4 HIS 45 H 0.25 0.62 0.02 -0.55 8.41 8.75 2dafA4 HIS 45 HA 0.30 -0.01 0.33 -0.75 4.63 4.50 2dafA4 HIS 45 HB2 0.13 0.01 0.08 -0.04 3.26 3.44 2dafA4 HIS 45 HB3 0.11 0.14 0.03 -0.04 3.20 3.44 2dafA4 HIS 45 HD2 -0.40 0.01 -0.16 -0.04 6.97 6.37 2dafA4 HIS 45 HE1 0.04 -0.01 -0.00 -0.04 7.75 7.73 2dafA4 PHE 46 H 0.34 0.33 -0.67 -0.55 8.34 7.79 2dafA4 PHE 46 HA -0.07 0.06 0.65 -0.75 4.62 4.51 2dafA4 PHE 46 HB2 -0.02 0.16 0.04 -0.04 3.15 3.29 2dafA4 PHE 46 HB3 -0.03 -0.03 -0.04 -0.04 3.06 2.91 2dafA4 PHE 46 HD2 -0.03 0.17 -0.03 -0.04 7.28 7.35 2dafA4 PHE 46 HE2 -0.09 -0.03 -0.10 -0.04 7.38 7.12 2dafA4 PHE 46 HZ -0.07 -0.02 -0.12 -0.04 7.32 7.07 2dafA4 SER 47 H 0.15 0.26 -0.08 -0.55 8.46 8.24 2dafA4 SER 47 HA 0.06 0.08 0.44 -0.75 4.49 4.33 2dafA4 SER 47 HB2 0.09 -0.06 0.16 -0.04 3.95 4.09 2dafA4 SER 47 HB3 0.15 0.15 0.22 -0.04 3.93 4.40 2dafA4 HIS 48 H 0.05 0.58 -0.15 -0.55 8.41 8.35 2dafA4 HIS 48 HA 0.00 0.10 0.44 -0.75 4.63 4.42 2dafA4 HIS 48 HB2 -0.04 -0.02 -0.03 -0.04 3.26 3.14 2dafA4 HIS 48 HB3 -0.03 -0.01 0.01 -0.04 3.20 3.12 2dafA4 HIS 48 HD2 -0.15 -0.07 -0.02 -0.04 6.97 6.68 2dafA4 HIS 48 HE1 -0.17 -0.03 -0.00 -0.04 7.75 7.49 2dafA4 LEU 49 H -1.42 0.27 -0.12 -0.55 8.37 6.56 2dafA4 LEU 49 HA -0.20 0.00 0.32 -0.75 4.35 3.72 2dafA4 LEU 49 HB2 -0.76 0.08 0.19 -0.04 1.64 1.11 2dafA4 LEU 49 HB3 -0.36 -0.02 0.15 -0.04 1.64 1.38 2dafA4 LEU 49 HG -0.19 -0.04 0.01 -0.04 1.64 1.38 2dafA4 LEU 49 HD13 -0.07 -0.01 -0.23 -0.04 0.93 0.58 2dafA4 LEU 49 HD23 -0.04 -0.01 0.04 -0.04 0.89 0.83 2dafA4 LEU 50 H -0.12 0.40 -0.19 -0.55 8.37 7.92 2dafA4 LEU 50 HA -0.00 0.01 0.39 -0.75 4.35 3.99 2dafA4 LEU 50 HB2 0.04 0.08 0.13 -0.04 1.64 1.85 2dafA4 LEU 50 HB3 0.05 -0.04 0.05 -0.04 1.64 1.65 2dafA4 LEU 50 HG 0.07 -0.02 0.09 -0.04 1.64 1.74 2dafA4 LEU 50 HD13 0.14 -0.03 -0.06 -0.04 0.93 0.94 2dafA4 LEU 50 HD23 0.07 -0.05 0.03 -0.04 0.89 0.90 2dafA4 GLY 51 H -0.00 0.24 -0.45 -0.55 8.43 7.67 2dafA4 GLY 51 HA2 0.04 0.03 0.30 -0.51 4.01 3.87 2dafA4 GLY 51 HA3 0.04 0.12 0.80 -0.51 4.01 4.45 2dafA4 ILE 52 H 0.05 0.04 -0.06 -0.55 8.25 7.72 2dafA4 ILE 52 HA 0.14 0.19 0.86 -0.75 4.18 4.62 2dafA4 ILE 52 HB 0.10 -0.03 0.03 -0.04 1.89 1.95 2dafA4 ILE 52 HG12 0.06 -0.04 -0.01 -0.04 1.49 1.45 2dafA4 ILE 52 HG13 0.02 -0.05 -0.34 -0.04 1.21 0.80 2dafA4 ILE 52 HG23 0.17 0.05 -0.21 -0.04 0.93 0.90 2dafA4 ILE 52 HD13 0.07 0.00 -0.19 -0.04 0.88 0.72 2dafA4 PRO 53 HA -0.19 0.09 0.46 -0.51 4.44 4.29 2dafA4 PRO 53 HB2 -0.35 -0.18 0.06 -0.04 2.28 1.77 2dafA4 PRO 53 HB3 -0.23 0.11 0.12 -0.04 2.02 1.98 2dafA4 PRO 53 HG2 -0.58 -0.13 0.15 -0.04 2.03 1.43 2dafA4 PRO 53 HG3 -0.48 0.10 0.10 -0.04 2.03 1.71 2dafA4 PRO 53 HD2 -0.28 0.12 0.23 -0.04 3.68 3.71 2dafA4 PRO 53 HD3 -0.04 0.26 0.22 -0.04 3.65 4.05 2dafA4 HIS 54 H -0.38 0.18 0.17 -0.55 8.41 7.83 2dafA4 HIS 54 HA -0.04 0.13 0.34 -0.75 4.63 4.31 2dafA4 HIS 54 HB2 -0.02 0.03 0.04 -0.04 3.26 3.27 2dafA4 HIS 54 HB3 -0.00 0.06 0.01 -0.04 3.20 3.22 2dafA4 HIS 54 HD2 -0.00 0.04 0.03 -0.04 6.97 6.99 2dafA4 HIS 54 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 2dafA4 SER 55 H -0.37 -0.08 -0.74 -0.55 8.46 6.73 2dafA4 SER 55 HA 0.00 0.06 0.36 -0.75 4.49 4.16 2dafA4 SER 55 HB2 -0.24 -0.04 0.06 -0.04 3.95 3.69 2dafA4 SER 55 HB3 -0.12 0.05 -0.05 -0.04 3.93 3.76 2dafA4 VAL 56 H -0.20 0.19 -0.06 -0.55 8.24 7.63 2dafA4 VAL 56 HA -0.04 0.04 0.49 -0.75 4.13 3.87 2dafA4 VAL 56 HB 0.00 -0.17 0.04 -0.04 2.12 1.95 2dafA4 VAL 56 HG13 -0.16 0.00 0.02 -0.04 0.97 0.79 2dafA4 VAL 56 HG23 -0.23 0.07 0.05 -0.04 0.95 0.79 2dafA4 LEU 57 H -0.07 0.16 -0.36 -0.55 8.37 7.56 2dafA4 LEU 57 HA -0.07 0.07 0.65 -0.75 4.35 4.25 2dafA4 LEU 57 HB2 -0.02 -0.01 -0.07 -0.04 1.64 1.50 2dafA4 LEU 57 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.57 2dafA4 LEU 57 HG -0.07 -0.01 -0.44 -0.04 1.64 1.08 2dafA4 LEU 57 HD13 -0.15 0.02 -0.04 -0.04 0.93 0.73 2dafA4 LEU 57 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.75 2dafA4 GLN 58 H -0.32 0.57 0.41 -0.55 8.47 8.58 2dafA4 GLN 58 HA -0.17 0.18 0.84 -0.75 4.36 4.46 2dafA4 GLN 58 HB2 -0.68 -0.04 -0.03 -0.04 2.15 1.35 2dafA4 GLN 58 HB3 -0.22 -0.05 0.13 -0.04 2.02 1.84 2dafA4 GLN 58 HG2 -0.12 0.04 -0.64 -0.04 2.40 1.65 2dafA4 GLN 58 HG3 -0.05 -0.07 -0.09 -0.04 2.39 2.14 2dafA4 GLN 58 HE21 0.01 -0.07 -0.02 -0.04 6.97 6.85 2dafA4 GLN 58 HE22 0.00 -0.07 0.02 -0.04 7.69 7.60 2dafA4 ILE 59 H -0.19 0.23 0.20 -0.55 8.25 7.94 2dafA4 ILE 59 HA -0.24 0.27 1.08 -0.75 4.18 4.53 2dafA4 ILE 59 HB -0.11 -0.05 0.01 -0.04 1.89 1.71 2dafA4 ILE 59 HG12 -0.21 0.10 -0.12 -0.04 1.49 1.21 2dafA4 ILE 59 HG13 -0.16 -0.06 -0.41 -0.04 1.21 0.53 2dafA4 ILE 59 HG23 -0.11 0.00 -0.09 -0.04 0.93 0.70 2dafA4 ILE 59 HD13 -0.16 -0.01 -0.16 -0.04 0.88 0.51 2dafA4 ARG 60 H -0.07 0.63 0.26 -0.55 8.46 8.73 2dafA4 ARG 60 HA 0.03 0.19 0.94 -0.75 4.34 4.74 2dafA4 ARG 60 HB2 0.20 0.00 -0.18 -0.04 1.90 1.88 2dafA4 ARG 60 HB3 0.10 -0.06 -0.02 -0.04 1.80 1.79 2dafA4 ARG 60 HG2 0.06 -0.03 -0.23 -0.04 1.67 1.43 2dafA4 ARG 60 HG3 0.16 0.04 -0.19 -0.04 1.67 1.63 2dafA4 ARG 60 HD2 0.08 -0.03 -0.13 -0.04 3.22 3.09 2dafA4 ARG 60 HD3 0.05 0.00 -0.16 -0.04 3.22 3.07 2dafA4 TYR 61 H 0.05 0.62 0.17 -0.55 8.29 8.58 2dafA4 TYR 61 HA -0.04 0.10 0.82 -0.75 4.56 4.68 2dafA4 TYR 61 HB2 -0.08 0.03 -0.11 -0.04 3.06 2.86 2dafA4 TYR 61 HB3 -0.15 0.05 -0.03 -0.04 2.98 2.81 2dafA4 TYR 61 HD2 -0.12 0.08 -0.10 -0.04 7.15 6.97 2dafA4 TYR 61 HE2 -0.02 -0.03 -0.03 -0.04 6.85 6.72 2dafA4 SER 62 H -0.65 0.24 0.20 -0.55 8.46 7.70 2dafA4 SER 62 HA -0.37 0.06 0.37 -0.75 4.49 3.79 2dafA4 SER 62 HB2 -0.26 0.14 -0.26 -0.04 3.95 3.53 2dafA4 SER 62 HB3 -0.16 0.03 0.27 -0.04 3.93 4.02 2dafA4 GLY 63 H -0.12 0.01 -0.38 -0.55 8.43 7.40 2dafA4 GLY 63 HA2 -0.03 -0.02 0.21 -0.51 4.01 3.66 2dafA4 GLY 63 HA3 -0.04 0.10 0.37 -0.51 4.01 3.93 2dafA4 LYS 64 H -0.04 0.48 -0.67 -0.55 8.42 7.64 2dafA4 LYS 64 HA 0.02 0.12 0.94 -0.75 4.32 4.65 2dafA4 LYS 64 HB2 0.05 -0.03 0.05 -0.04 1.87 1.91 2dafA4 LYS 64 HB3 0.02 0.07 -0.07 -0.04 1.79 1.76 2dafA4 LYS 64 HG2 -0.01 0.20 0.08 -0.04 1.46 1.69 2dafA4 LYS 64 HG3 0.00 -0.02 -0.38 -0.04 1.46 1.02 2dafA4 LYS 64 HD2 0.17 -0.05 -0.06 -0.04 1.69 1.72 2dafA4 LYS 64 HD3 0.17 -0.02 -0.03 -0.04 1.68 1.75 2dafA4 LYS 64 HE2 0.07 -0.01 0.01 -0.04 2.99 3.02 2dafA4 LYS 64 HE3 0.05 0.02 0.03 -0.04 2.99 3.05 2dafA4 ILE 65 H 0.04 0.13 0.14 -0.55 8.25 8.01 2dafA4 ILE 65 HA 0.03 0.10 0.65 -0.75 4.18 4.21 2dafA4 ILE 65 HB 0.05 -0.03 0.12 -0.04 1.89 1.98 2dafA4 ILE 65 HG12 0.07 -0.03 0.04 -0.04 1.49 1.53 2dafA4 ILE 65 HG13 0.08 0.01 0.01 -0.04 1.21 1.27 2dafA4 ILE 65 HG23 0.02 0.02 -0.01 -0.04 0.93 0.91 2dafA4 ILE 65 HD13 0.12 -0.01 -0.08 -0.04 0.88 0.87 2dafA4 LEU 66 H -0.01 0.33 0.28 -0.55 8.37 8.43 2dafA4 LEU 66 HA 0.11 0.18 0.84 -0.75 4.35 4.72 2dafA4 LEU 66 HB2 -0.02 -0.03 -0.11 -0.04 1.64 1.44 2dafA4 LEU 66 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.61 2dafA4 LEU 66 HG -0.04 -0.01 -0.06 -0.04 1.64 1.49 2dafA4 LEU 66 HD13 -0.18 -0.01 -0.16 -0.04 0.93 0.54 2dafA4 LEU 66 HD23 -0.38 0.02 -0.36 -0.04 0.89 0.12 2dafA4 LYS 67 H 0.12 0.16 0.12 -0.55 8.42 8.26 2dafA4 LYS 67 HA 0.02 0.26 0.92 -0.75 4.32 4.77 2dafA4 LYS 67 HB2 0.05 0.02 0.05 -0.04 1.87 1.95 2dafA4 LYS 67 HB3 0.03 -0.13 0.03 -0.04 1.79 1.68 2dafA4 LYS 67 HG2 0.03 0.01 0.01 -0.04 1.46 1.46 2dafA4 LYS 67 HG3 0.04 0.10 -0.28 -0.04 1.46 1.27 2dafA4 LYS 67 HD2 0.03 0.07 -0.06 -0.04 1.69 1.69 2dafA4 LYS 67 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 2dafA4 LYS 67 HE2 0.02 -0.08 -0.01 -0.04 2.99 2.88 2dafA4 LYS 67 HE3 0.02 0.04 -0.02 -0.04 2.99 2.99 2dafA4 ASN 68 H 0.01 0.22 0.14 -0.55 8.53 8.36 2dafA4 ASN 68 HA 0.04 0.02 0.37 -0.75 4.76 4.44 2dafA4 ASN 68 HB2 0.00 -0.01 0.02 -0.04 2.88 2.85 2dafA4 ASN 68 HB3 -0.02 0.11 0.08 -0.04 2.79 2.92 2dafA4 ASN 68 HD21 -0.01 0.10 0.09 -0.04 7.03 7.17 2dafA4 ASN 68 HD22 0.00 0.07 0.08 -0.04 7.74 7.85 2dafA4 ASN 69 H 0.02 0.11 0.02 -0.55 8.53 8.14 2dafA4 ASN 69 HA 0.03 0.03 0.34 -0.75 4.76 4.40 2dafA4 ASN 69 HB2 0.01 0.01 0.11 -0.04 2.88 2.97 2dafA4 ASN 69 HB3 0.02 -0.02 0.03 -0.04 2.79 2.77 2dafA4 ASN 69 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 2dafA4 ASN 69 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 2dafA4 GLU 70 H 0.04 -0.09 -1.14 -0.55 8.60 6.87 2dafA4 GLU 70 HA 0.01 0.08 0.57 -0.75 4.29 4.19 2dafA4 GLU 70 HB2 0.09 0.02 0.08 -0.04 2.09 2.24 2dafA4 GLU 70 HB3 0.11 0.09 0.00 -0.04 1.99 2.15 2dafA4 GLU 70 HG2 0.05 0.00 0.01 -0.04 2.34 2.36 2dafA4 GLU 70 HG3 -0.05 0.06 0.01 -0.04 2.34 2.32 2dafA4 THR 71 H 0.01 0.12 0.16 -0.55 8.28 8.02 2dafA4 THR 71 HA 0.05 0.24 0.80 -0.75 4.39 4.73 2dafA4 THR 71 HB -0.02 -0.00 0.04 -0.04 4.32 4.30 2dafA4 THR 71 HG23 -0.03 0.05 -0.52 -0.04 1.22 0.68 2dafA4 LEU 72 H 0.02 0.28 0.08 -0.55 8.37 8.20 2dafA4 LEU 72 HA 0.04 0.14 0.40 -0.75 4.35 4.18 2dafA4 LEU 72 HB2 -0.02 0.01 0.17 -0.04 1.64 1.76 2dafA4 LEU 72 HB3 -0.05 0.01 -0.06 -0.04 1.64 1.51 2dafA4 LEU 72 HG 0.01 0.03 -0.09 -0.04 1.64 1.55 2dafA4 LEU 72 HD13 -0.23 0.01 -0.10 -0.04 0.93 0.57 2dafA4 LEU 72 HD23 0.13 0.00 -0.03 -0.04 0.89 0.95 2dafA4 VAL 73 H -0.01 0.36 0.04 -0.55 8.24 8.09 2dafA4 VAL 73 HA 0.00 0.08 0.55 -0.75 4.13 4.01 2dafA4 VAL 73 HB -0.02 0.02 0.03 -0.04 2.12 2.12 2dafA4 VAL 73 HG13 -0.03 0.07 0.02 -0.04 0.97 0.99 2dafA4 VAL 73 HG23 -0.03 -0.05 0.05 -0.04 0.95 0.88 2dafA4 GLN 74 H -0.02 0.06 -0.34 -0.55 8.47 7.63 2dafA4 GLN 74 HA -0.05 0.09 0.37 -0.75 4.36 4.01 2dafA4 GLN 74 HB2 -0.10 0.00 0.09 -0.04 2.15 2.10 2dafA4 GLN 74 HB3 -0.17 0.05 0.08 -0.04 2.02 1.94 2dafA4 GLN 74 HG2 -0.04 -0.06 0.05 -0.04 2.40 2.31 2dafA4 GLN 74 HG3 -0.06 0.02 0.05 -0.04 2.39 2.36 2dafA4 GLN 74 HE21 -0.03 -0.07 -0.07 -0.04 6.97 6.76 2dafA4 GLN 74 HE22 -0.03 0.04 -0.06 -0.04 7.69 7.60 2dafA4 HIS 75 H 0.07 0.16 -0.93 -0.55 8.41 7.17 2dafA4 HIS 75 HA 0.04 0.15 0.81 -0.75 4.63 4.88 2dafA4 HIS 75 HB2 0.00 0.07 0.05 -0.04 3.26 3.35 2dafA4 HIS 75 HB3 0.11 -0.02 -0.01 -0.04 3.20 3.25 2dafA4 HIS 75 HD2 0.00 0.16 -0.12 -0.04 6.97 6.96 2dafA4 HIS 75 HE1 0.05 0.03 -0.06 -0.04 7.75 7.73 2dafA4 GLY 76 H 0.07 0.16 -0.09 -0.55 8.43 8.02 2dafA4 GLY 76 HA2 0.04 0.01 0.32 -0.51 4.01 3.87 2dafA4 GLY 76 HA3 0.08 0.16 0.87 -0.51 4.01 4.61 2dafA4 VAL 77 H 0.03 0.15 0.17 -0.55 8.24 8.04 2dafA4 VAL 77 HA 0.04 0.16 0.79 -0.75 4.13 4.36 2dafA4 VAL 77 HB -0.01 -0.17 -0.27 -0.04 2.12 1.63 2dafA4 VAL 77 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 2dafA4 VAL 77 HG23 -0.02 0.02 -0.34 -0.04 0.95 0.57 2dafA4 LYS 78 H 0.01 0.17 0.06 -0.55 8.42 8.12 2dafA4 LYS 78 HA -0.01 0.18 0.84 -0.75 4.32 4.59 2dafA4 LYS 78 HB2 -0.00 0.03 0.06 -0.04 1.87 1.91 2dafA4 LYS 78 HB3 0.01 -0.03 -0.03 -0.04 1.79 1.70 2dafA4 LYS 78 HG2 0.01 -0.13 -0.25 -0.04 1.46 1.05 2dafA4 LYS 78 HG3 0.00 0.23 -0.28 -0.04 1.46 1.37 2dafA4 LYS 78 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 2dafA4 LYS 78 HD3 0.01 0.01 -0.08 -0.04 1.68 1.58 2dafA4 LYS 78 HE2 0.00 0.05 -0.04 -0.04 2.99 2.97 2dafA4 LYS 78 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 2dafA4 PRO 79 HA -0.02 0.00 0.22 -0.51 4.44 4.14 2dafA4 PRO 79 HB2 -0.02 0.03 -0.08 -0.04 2.28 2.17 2dafA4 PRO 79 HB3 -0.03 -0.03 0.03 -0.04 2.02 1.95 2dafA4 PRO 79 HG2 -0.01 0.07 0.08 -0.04 2.03 2.13 2dafA4 PRO 79 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 2dafA4 PRO 79 HD2 -0.01 0.12 0.19 -0.04 3.68 3.94 2dafA4 PRO 79 HD3 -0.02 0.15 0.18 -0.04 3.65 3.91 2dafA4 GLN 80 H -0.01 0.20 0.05 -0.55 8.47 8.17 2dafA4 GLN 80 HA 0.00 0.03 0.49 -0.75 4.36 4.13 2dafA4 GLN 80 HB2 -0.00 0.20 0.38 -0.04 2.15 2.70 2dafA4 GLN 80 HB3 0.00 -0.05 0.21 -0.04 2.02 2.14 2dafA4 GLN 80 HG2 -0.01 -0.01 -0.02 -0.04 2.40 2.32 2dafA4 GLN 80 HG3 -0.01 -0.24 -0.65 -0.04 2.39 1.46 2dafA4 GLN 80 HE21 -0.01 -0.10 -0.13 -0.04 6.97 6.68 2dafA4 GLN 80 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 2dafA4 GLU 81 H 0.01 -0.01 0.16 -0.55 8.60 8.21 2dafA4 GLU 81 HA 0.01 0.22 0.89 -0.75 4.29 4.67 2dafA4 GLU 81 HB2 0.02 -0.00 0.08 -0.04 2.09 2.14 2dafA4 GLU 81 HB3 0.01 0.09 -0.26 -0.04 1.99 1.80 2dafA4 GLU 81 HG2 0.01 -0.02 -0.10 -0.04 2.34 2.19 2dafA4 GLU 81 HG3 0.03 0.05 -0.55 -0.04 2.34 1.83 2dafA4 ILE 82 H 0.02 0.18 0.18 -0.55 8.25 8.08 2dafA4 ILE 82 HA 0.03 0.33 1.07 -0.75 4.18 4.85 2dafA4 ILE 82 HB 0.02 -0.02 0.14 -0.04 1.89 2.00 2dafA4 ILE 82 HG12 0.02 0.02 -0.05 -0.04 1.49 1.44 2dafA4 ILE 82 HG13 0.02 -0.08 -0.18 -0.04 1.21 0.92 2dafA4 ILE 82 HG23 0.02 0.01 -0.03 -0.04 0.93 0.89 2dafA4 ILE 82 HD13 0.01 0.00 -0.02 -0.04 0.88 0.84 2dafA4 VAL 83 H 0.04 0.44 0.33 -0.55 8.24 8.50 2dafA4 VAL 83 HA 0.09 0.18 0.79 -0.75 4.13 4.45 2dafA4 VAL 83 HB 0.26 -0.04 0.13 -0.04 2.12 2.43 2dafA4 VAL 83 HG13 0.05 0.09 -0.38 -0.04 0.97 0.68 2dafA4 VAL 83 HG23 0.02 -0.04 -0.12 -0.04 0.95 0.77 2dafA4 GLN 84 H 0.21 0.20 0.15 -0.55 8.47 8.49 2dafA4 GLN 84 HA 0.05 0.20 0.91 -0.75 4.36 4.77 2dafA4 GLN 84 HB2 0.03 0.05 -0.12 -0.04 2.15 2.07 2dafA4 GLN 84 HB3 0.03 -0.05 0.10 -0.04 2.02 2.06 2dafA4 GLN 84 HG2 0.02 -0.03 -0.29 -0.04 2.40 2.06 2dafA4 GLN 84 HG3 0.02 0.06 -0.04 -0.04 2.39 2.39 2dafA4 GLN 84 HE21 0.00 -0.00 -0.13 -0.04 6.97 6.80 2dafA4 GLN 84 HE22 0.00 0.01 -0.07 -0.04 7.69 7.59 2dafA4 VAL 85 H 0.03 0.87 0.38 -0.55 8.24 8.96 2dafA4 VAL 85 HA 0.13 0.16 1.14 -0.75 4.13 4.81 2dafA4 VAL 85 HB 0.00 0.09 0.08 -0.04 2.12 2.25 2dafA4 VAL 85 HG13 0.01 -0.06 -0.26 -0.04 0.97 0.62 2dafA4 VAL 85 HG23 -0.10 0.04 -0.08 -0.04 0.95 0.77 2dafA4 GLU 86 H 0.03 0.52 0.38 -0.55 8.60 8.98 2dafA4 GLU 86 HA -0.01 0.21 1.04 -0.75 4.29 4.77 2dafA4 GLU 86 HB2 0.06 -0.03 0.11 -0.04 2.09 2.18 2dafA4 GLU 86 HB3 0.09 0.01 0.02 -0.04 1.99 2.07 2dafA4 GLU 86 HG2 0.02 -0.03 -0.17 -0.04 2.34 2.12 2dafA4 GLU 86 HG3 0.03 -0.02 -0.06 -0.04 2.34 2.24 2dafA4 ILE 87 H -0.01 0.55 0.40 -0.55 8.25 8.64 2dafA4 ILE 87 HA -0.20 0.23 1.01 -0.75 4.18 4.47 2dafA4 ILE 87 HB -0.18 -0.04 -0.00 -0.04 1.89 1.64 2dafA4 ILE 87 HG12 -0.27 0.10 0.03 -0.04 1.49 1.30 2dafA4 ILE 87 HG13 -0.24 -0.06 -0.49 -0.04 1.21 0.38 2dafA4 ILE 87 HG23 -0.19 0.01 -0.13 -0.04 0.93 0.58 2dafA4 ILE 87 HD13 -0.65 -0.01 -0.14 -0.04 0.88 0.05 2dafA4 PHE 88 H -0.40 0.53 0.30 -0.55 8.34 8.21 2dafA4 PHE 88 HA -0.02 0.05 0.59 -0.75 4.62 4.49 2dafA4 PHE 88 HB2 -0.01 0.02 0.10 -0.04 3.15 3.22 2dafA4 PHE 88 HB3 -0.02 0.04 -0.19 -0.04 3.06 2.85 2dafA4 PHE 88 HD2 -0.01 0.01 -0.51 -0.04 7.28 6.72 2dafA4 PHE 88 HE2 -0.01 -0.00 -0.21 -0.04 7.38 7.12 2dafA4 PHE 88 HZ -0.01 0.01 -0.15 -0.04 7.32 7.14 2dafA4 SER 89 H 0.27 0.17 0.13 -0.55 8.46 8.48 2dafA4 SER 89 HA 0.06 0.33 1.01 -0.75 4.49 5.14 2dafA4 SER 89 HB2 0.07 -0.00 -0.19 -0.04 3.95 3.78 2dafA4 SER 89 HB3 0.11 -0.04 -0.08 -0.04 3.93 3.88 2dafA4 THR 90 H 0.12 0.72 0.24 -0.55 8.28 8.82 2dafA4 THR 90 HA 0.18 0.04 0.40 -0.75 4.39 4.25 2dafA4 THR 90 HB 0.09 -0.03 0.08 -0.04 4.32 4.42 2dafA4 THR 90 HG23 0.15 0.02 0.05 -0.04 1.22 1.40 2dafA4 ASN 91 H 0.10 0.11 -0.36 -0.55 8.53 7.83 2dafA4 ASN 91 HA 0.07 0.23 0.92 -0.75 4.76 5.23 2dafA4 ASN 91 HB2 0.13 0.02 0.10 -0.04 2.88 3.08 2dafA4 ASN 91 HB3 0.17 -0.17 0.12 -0.04 2.79 2.87 2dafA4 ASN 91 HD21 0.09 -0.11 0.02 -0.04 7.03 6.99 2dafA4 ASN 91 HD22 0.06 0.04 -0.00 -0.04 7.74 7.79 2dafA4 PRO 92 HA 0.08 0.14 0.16 -0.51 4.44 4.30 2dafA4 PRO 92 HB2 0.03 0.05 -0.06 -0.04 2.28 2.26 2dafA4 PRO 92 HB3 0.05 0.01 0.07 -0.04 2.02 2.12 2dafA4 PRO 92 HG2 0.03 -0.02 0.03 -0.04 2.03 2.03 2dafA4 PRO 92 HG3 0.02 0.08 0.03 -0.04 2.03 2.12 2dafA4 PRO 92 HD2 0.05 0.11 0.14 -0.04 3.68 3.93 2dafA4 PRO 92 HD3 0.07 0.38 -0.29 -0.04 3.65 3.77 2dafA4 ASP 93 H 0.04 0.09 -0.22 -0.55 8.40 7.76 2dafA4 ASP 93 HA -0.00 0.13 0.40 -0.75 4.63 4.41 2dafA4 ASP 93 HB2 0.02 -0.07 0.06 -0.04 2.71 2.68 2dafA4 ASP 93 HB3 -0.01 0.05 -0.06 -0.04 2.70 2.64 2dafA4 LEU 94 H 0.03 -0.04 -0.25 -0.55 8.37 7.57 2dafA4 LEU 94 HA -0.17 0.12 0.54 -0.75 4.35 4.08 2dafA4 LEU 94 HB2 0.15 -0.07 0.09 -0.04 1.64 1.77 2dafA4 LEU 94 HB3 -0.21 0.04 -0.04 -0.04 1.64 1.39 2dafA4 LEU 94 HG 0.00 -0.06 -0.04 -0.04 1.64 1.50 2dafA4 LEU 94 HD13 0.11 -0.01 -0.00 -0.04 0.93 0.99 2dafA4 LEU 94 HD23 -0.09 0.02 0.01 -0.04 0.89 0.78 2dafA4 TYR 95 H 0.16 0.40 -0.16 -0.55 8.29 8.13 2dafA4 TYR 95 HA 0.01 0.24 0.80 -0.75 4.56 4.85 2dafA4 TYR 95 HB2 0.01 -0.09 0.14 -0.04 3.06 3.08 2dafA4 TYR 95 HB3 0.00 0.01 0.06 -0.04 2.98 3.01 2dafA4 TYR 95 HD2 -0.00 -0.00 -0.02 -0.04 7.15 7.09 2dafA4 TYR 95 HE2 -0.01 -0.01 -0.00 -0.04 6.85 6.79 2dafA4 PRO 96 HA 0.06 -0.10 0.50 -0.51 4.44 4.39 2dafA4 PRO 96 HB2 0.03 -0.02 -0.07 -0.04 2.28 2.18 2dafA4 PRO 96 HB3 0.02 0.17 0.14 -0.04 2.02 2.31 2dafA4 PRO 96 HG2 0.01 -0.03 -0.06 -0.04 2.03 1.91 2dafA4 PRO 96 HG3 -0.01 0.03 -0.01 -0.04 2.03 2.00 2dafA4 PRO 96 HD2 -0.02 0.10 0.01 -0.04 3.68 3.73 2dafA4 PRO 96 HD3 -0.02 0.23 -0.44 -0.04 3.65 3.37 2dafA4 VAL 97 H 0.05 0.09 0.14 -0.55 8.24 7.97 2dafA4 VAL 97 HA 0.06 0.20 0.81 -0.75 4.13 4.45 2dafA4 VAL 97 HB 0.06 -0.09 0.10 -0.04 2.12 2.14 2dafA4 VAL 97 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.85 2dafA4 VAL 97 HG23 0.07 -0.01 -0.12 -0.04 0.95 0.85 2dafA4 ARG 98 H 0.05 0.21 0.12 -0.55 8.46 8.29 2dafA4 ARG 98 HA 0.03 0.15 0.87 -0.75 4.34 4.65 2dafA4 ARG 98 HB2 0.03 0.07 0.05 -0.04 1.90 2.00 2dafA4 ARG 98 HB3 0.02 -0.01 0.07 -0.04 1.80 1.84 2dafA4 ARG 98 HG2 0.03 -0.05 -0.43 -0.04 1.67 1.18 2dafA4 ARG 98 HG3 0.02 0.09 -0.06 -0.04 1.67 1.69 2dafA4 ARG 98 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 2dafA4 ARG 98 HD3 0.01 0.01 -0.09 -0.04 3.22 3.12 2dafA4 ARG 99 H 0.03 0.11 0.10 -0.55 8.46 8.14 2dafA4 ARG 99 HA 0.06 0.03 0.39 -0.75 4.34 4.06 2dafA4 ARG 99 HB2 0.03 0.03 -0.01 -0.04 1.90 1.91 2dafA4 ARG 99 HB3 0.03 -0.00 0.05 -0.04 1.80 1.84 2dafA4 ARG 99 HG2 0.02 -0.04 0.03 -0.04 1.67 1.64 2dafA4 ARG 99 HG3 0.02 0.02 -0.28 -0.04 1.67 1.39 2dafA4 ARG 99 HD2 0.02 0.01 -0.03 -0.04 3.22 3.17 2dafA4 ARG 99 HD3 0.02 0.02 0.01 -0.04 3.22 3.22 2dafA4 ILE 100 H 0.06 0.09 0.06 -0.55 8.25 7.91 2dafA4 ILE 100 HA -0.01 0.15 0.72 -0.75 4.18 4.29 2dafA4 ILE 100 HB 0.04 -0.05 0.08 -0.04 1.89 1.92 2dafA4 ILE 100 HG12 0.20 -0.05 -0.06 -0.04 1.49 1.54 2dafA4 ILE 100 HG13 -0.17 -0.01 -0.05 -0.04 1.21 0.94 2dafA4 ILE 100 HG23 -0.09 0.04 -0.15 -0.04 0.93 0.69 2dafA4 ILE 100 HD13 -0.06 0.04 -0.14 -0.04 0.88 0.67 2dafA4 ASP 101 H -0.01 0.17 0.10 -0.55 8.40 8.12 2dafA4 ASP 101 HA 0.01 -0.00 0.33 -0.75 4.63 4.21 2dafA4 ASP 101 HB2 -0.00 0.01 0.11 -0.04 2.71 2.79 2dafA4 ASP 101 HB3 0.00 -0.03 -0.02 -0.04 2.70 2.62 2dafA4 GLY 102 H 0.01 0.07 0.10 -0.55 8.43 8.06 2dafA4 GLY 102 HA2 0.01 -0.08 0.36 -0.51 4.01 3.79 2dafA4 GLY 102 HA3 0.01 0.22 0.63 -0.51 4.01 4.35 2dafA4 LEU 103 H 0.01 0.09 0.14 -0.55 8.37 8.06 2dafA4 LEU 103 HA 0.01 0.02 0.50 -0.75 4.35 4.12 2dafA4 LEU 103 HB2 0.01 -0.02 0.15 -0.04 1.64 1.74 2dafA4 LEU 103 HB3 0.01 -0.01 0.15 -0.04 1.64 1.75 2dafA4 LEU 103 HG 0.01 0.08 -0.21 -0.04 1.64 1.48 2dafA4 LEU 103 HD13 0.01 -0.00 0.06 -0.04 0.93 0.95 2dafA4 LEU 103 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2dafA4 THR 104 H 0.01 0.14 0.30 -0.55 8.28 8.19 2dafA4 THR 104 HA 0.01 0.19 0.94 -0.75 4.39 4.78 2dafA4 THR 104 HB 0.01 -0.06 0.04 -0.04 4.32 4.27 2dafA4 THR 104 HG23 0.02 0.09 -0.04 -0.04 1.22 1.25 2dafA4 ASP 105 H 0.01 0.18 0.07 -0.55 8.40 8.12 2dafA4 ASP 105 HA 0.01 0.23 0.91 -0.75 4.63 5.02 2dafA4 ASP 105 HB2 0.01 0.02 0.16 -0.04 2.71 2.85 2dafA4 ASP 105 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 2dafA4 VAL 106 H 0.01 0.22 -0.20 -0.55 8.24 7.72 2dafA4 VAL 106 HA 0.01 0.19 0.85 -0.75 4.13 4.42 2dafA4 VAL 106 HB 0.01 0.01 0.04 -0.04 2.12 2.13 2dafA4 VAL 106 HG13 0.01 0.01 -0.07 -0.04 0.97 0.89 2dafA4 VAL 106 HG23 0.01 0.00 -0.07 -0.04 0.95 0.85 2dafA4 SER 107 H 0.01 0.24 0.14 -0.55 8.46 8.30 2dafA4 SER 107 HA 0.01 0.11 0.64 -0.75 4.49 4.48 2dafA4 SER 107 HB2 0.01 -0.01 -0.05 -0.04 3.95 3.85 2dafA4 SER 107 HB3 0.00 -0.02 -0.08 -0.04 3.93 3.80 2dafA4 GLN 108 H 0.00 0.22 0.06 -0.55 8.47 8.21 2dafA4 GLN 108 HA 0.00 0.17 1.01 -0.75 4.36 4.79 2dafA4 GLN 108 HB2 0.00 0.05 0.13 -0.04 2.15 2.30 2dafA4 GLN 108 HB3 0.00 0.06 0.04 -0.04 2.02 2.08 2dafA4 GLN 108 HG2 0.00 -0.00 0.20 -0.04 2.40 2.56 2dafA4 GLN 108 HG3 0.00 0.05 0.07 -0.04 2.39 2.48 2dafA4 GLN 108 HE21 0.01 0.02 0.04 -0.04 6.97 7.00 2dafA4 GLN 108 HE22 0.01 0.06 -0.07 -0.04 7.69 7.65 2dafA4 ILE 109 H 0.00 0.24 -0.01 -0.55 8.25 7.93 2dafA4 ILE 109 HA 0.00 0.23 0.89 -0.75 4.18 4.55 2dafA4 ILE 109 HB 0.00 0.01 0.18 -0.04 1.89 2.05 2dafA4 ILE 109 HG12 0.00 0.01 -0.04 -0.04 1.49 1.42 2dafA4 ILE 109 HG13 0.00 0.02 -0.08 -0.04 1.21 1.11 2dafA4 ILE 109 HG23 0.00 0.02 -0.18 -0.04 0.93 0.73 2dafA4 ILE 109 HD13 0.00 0.00 0.01 -0.04 0.88 0.86 2dafA4 ILE 110 H 0.00 0.26 -0.18 -0.55 8.25 7.78 2dafA4 ILE 110 HA 0.00 0.13 0.50 -0.75 4.18 4.05 2dafA4 ILE 110 HB 0.00 0.15 -0.18 -0.04 1.89 1.83 2dafA4 ILE 110 HG12 0.00 -0.01 -0.15 -0.04 1.49 1.29 2dafA4 ILE 110 HG13 0.00 -0.06 0.13 -0.04 1.21 1.25 2dafA4 ILE 110 HG23 0.00 -0.00 -0.09 -0.04 0.93 0.80 2dafA4 ILE 110 HD13 0.00 0.02 -0.01 -0.04 0.88 0.84 2dafA4 THR 111 H 0.00 0.17 0.05 -0.55 8.28 7.95 2dafA4 THR 111 HA 0.00 0.20 0.62 -0.75 4.39 4.46 2dafA4 THR 111 HB 0.00 -0.01 0.07 -0.04 4.32 4.34 2dafA4 THR 111 HG23 -0.00 -0.01 0.06 -0.04 1.22 1.23 2dafA4 VAL 112 H 0.00 0.27 -0.60 -0.55 8.24 7.37 2dafA4 VAL 112 HA -0.00 -0.04 0.34 -0.75 4.13 3.67 2dafA4 VAL 112 HB 0.00 -0.06 0.04 -0.04 2.12 2.06 2dafA4 VAL 112 HG13 0.00 0.02 0.01 -0.04 0.97 0.96 2dafA4 VAL 112 HG23 -0.00 0.04 -0.06 -0.04 0.95 0.88 2dafA4 SER 113 H -0.00 0.06 0.23 -0.55 8.46 8.21 2dafA4 SER 113 HA -0.00 0.20 0.88 -0.75 4.49 4.81 2dafA4 SER 113 HB2 -0.00 0.09 0.04 -0.04 3.95 4.04 2dafA4 SER 113 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.92 2dafA4 GLY 114 H -0.00 0.09 0.02 -0.55 8.43 7.99 2dafA4 GLY 114 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 2dafA4 GLY 114 HA3 -0.01 0.11 0.56 -0.51 4.01 4.17 2dafA4 PRO 115 HA -0.01 0.09 0.46 -0.51 4.44 4.47 2dafA4 PRO 115 HB2 -0.01 0.09 -0.02 -0.04 2.28 2.30 2dafA4 PRO 115 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 2dafA4 PRO 115 HG2 -0.01 0.03 -0.00 -0.04 2.03 2.01 2dafA4 PRO 115 HG3 -0.01 0.03 0.05 -0.04 2.03 2.07 2dafA4 PRO 115 HD2 -0.01 0.12 0.17 -0.04 3.68 3.91 2dafA4 PRO 115 HD3 -0.01 0.04 0.17 -0.04 3.65 3.81 2dafA4 SER 116 H -0.01 0.17 0.19 -0.55 8.46 8.26 2dafA4 SER 116 HA -0.03 0.16 0.91 -0.75 4.49 4.78 2dafA4 SER 116 HB2 -0.02 0.02 0.04 -0.04 3.95 3.96 2dafA4 SER 116 HB3 -0.04 -0.03 -0.11 -0.04 3.93 3.71 2dafA4 SER 117 H -0.04 0.07 0.09 -0.55 8.46 8.04 2dafA4 SER 117 HA -0.03 0.25 0.94 -0.75 4.49 4.91 2dafA4 SER 117 HB2 -0.03 0.03 -0.06 -0.04 3.95 3.86 2dafA4 SER 117 HB3 -0.04 -0.08 0.10 -0.04 3.93 3.88 2dafA4 GLY 118 H -0.06 0.07 0.06 -0.55 8.43 7.95 2dafA4 GLY 118 HA2 -0.10 0.04 0.18 -0.51 4.01 3.62 2dafA4 GLY 118 HA3 -0.08 0.14 0.19 -0.51 4.01 3.76