============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 9 1.000 -104.527 91.550 51.375 -99.200 -91.000 HIS 11 0.900 -98.740 96.924 41.887 -99.200 -91.000 PHE 45 1.000 -99.338 95.559 60.658 -99.200 -91.000 PHE 52 1.000 -84.334 92.923 77.453 -99.200 -91.000 HIS 54 0.900 -82.722 96.208 73.511 -99.200 -91.000 HIS 60 0.900 -92.836 102.033 61.031 -99.200 -91.000 PHE 61 1.000 -93.048 94.362 59.296 -99.200 -91.000 HIS 66 0.900 -102.711 98.141 46.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i9bM1 LYS 3 HA -0.00 -0.07 0.15 -0.75 4.32 3.65 3i9bM1 LYS 3 HB2 -0.00 0.01 -0.06 -0.04 1.87 1.78 3i9bM1 LYS 3 HB3 -0.00 -0.03 -0.00 -0.04 1.79 1.71 3i9bM1 LYS 3 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.42 3i9bM1 LYS 3 HG3 -0.00 -0.08 -0.07 -0.04 1.46 1.28 3i9bM1 LYS 3 HD2 -0.00 0.02 0.01 -0.04 1.69 1.67 3i9bM1 LYS 3 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.65 3i9bM1 LYS 3 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 3i9bM1 LYS 3 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.96 3i9bM1 ILE 4 H -0.00 0.48 0.16 -0.55 8.25 8.34 3i9bM1 ILE 4 HA -0.00 0.08 0.93 -0.75 4.18 4.44 3i9bM1 ILE 4 HB -0.00 -0.01 0.12 -0.04 1.89 1.96 3i9bM1 ILE 4 HG12 -0.00 -0.02 -0.15 -0.04 1.49 1.28 3i9bM1 ILE 4 HG13 -0.00 0.06 -0.05 -0.04 1.21 1.18 3i9bM1 ILE 4 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.69 3i9bM1 ILE 4 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.77 3i9bM1 ARG 5 H -0.00 0.75 0.49 -0.55 8.46 9.15 3i9bM1 ARG 5 HA -0.00 0.09 0.76 -0.75 4.34 4.44 3i9bM1 ARG 5 HB2 -0.00 0.02 0.17 -0.04 1.90 2.05 3i9bM1 ARG 5 HB3 -0.00 -0.11 0.10 -0.04 1.80 1.75 3i9bM1 ARG 5 HG2 0.00 -0.05 -0.03 -0.04 1.67 1.55 3i9bM1 ARG 5 HG3 0.00 0.02 0.00 -0.04 1.67 1.65 3i9bM1 ARG 5 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 3i9bM1 ARG 5 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 3i9bM1 ILE 6 H -0.00 0.32 0.27 -0.55 8.25 8.29 3i9bM1 ILE 6 HA -0.00 0.41 1.11 -0.75 4.18 4.94 3i9bM1 ILE 6 HB -0.00 -0.05 0.04 -0.04 1.89 1.84 3i9bM1 ILE 6 HG12 -0.00 0.19 0.13 -0.04 1.49 1.77 3i9bM1 ILE 6 HG13 -0.00 -0.09 0.35 -0.04 1.21 1.43 3i9bM1 ILE 6 HG23 -0.00 -0.02 -0.26 -0.04 0.93 0.60 3i9bM1 ILE 6 HD13 -0.00 -0.03 -0.07 -0.04 0.88 0.73 3i9bM1 LYS 7 H -0.00 0.30 0.24 -0.55 8.42 8.41 3i9bM1 LYS 7 HA 0.00 0.28 1.11 -0.75 4.32 4.96 3i9bM1 LYS 7 HB2 0.00 -0.02 0.10 -0.04 1.87 1.91 3i9bM1 LYS 7 HB3 0.00 -0.01 -0.09 -0.04 1.79 1.65 3i9bM1 LYS 7 HG2 0.01 0.02 -0.12 -0.04 1.46 1.33 3i9bM1 LYS 7 HG3 0.00 -0.05 -0.10 -0.04 1.46 1.27 3i9bM1 LYS 7 HD2 0.00 -0.00 -0.06 -0.04 1.69 1.59 3i9bM1 LYS 7 HD3 0.01 0.01 -0.09 -0.04 1.68 1.57 3i9bM1 LYS 7 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.87 3i9bM1 LYS 7 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 3i9bM1 LEU 8 H 0.00 0.54 0.28 -0.55 8.37 8.65 3i9bM1 LEU 8 HA -0.01 0.26 0.97 -0.75 4.35 4.82 3i9bM1 LEU 8 HB2 0.00 -0.06 0.20 -0.04 1.64 1.74 3i9bM1 LEU 8 HB3 -0.01 -0.03 -0.05 -0.04 1.64 1.51 3i9bM1 LEU 8 HG -0.01 0.01 -0.18 -0.04 1.64 1.43 3i9bM1 LEU 8 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.94 3i9bM1 LEU 8 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 3i9bM1 ARG 9 H -0.02 0.48 0.11 -0.55 8.46 8.48 3i9bM1 ARG 9 HA 0.02 0.15 0.76 -0.75 4.34 4.52 3i9bM1 ARG 9 HB2 -0.03 -0.01 0.18 -0.04 1.90 1.99 3i9bM1 ARG 9 HB3 -0.02 0.06 0.03 -0.04 1.80 1.83 3i9bM1 ARG 9 HG2 0.02 0.04 -0.05 -0.04 1.67 1.64 3i9bM1 ARG 9 HG3 -0.00 -0.04 -0.17 -0.04 1.67 1.42 3i9bM1 ARG 9 HD2 0.01 0.04 -0.01 -0.04 3.22 3.21 3i9bM1 ARG 9 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 3i9bM1 GLY 10 H 0.05 0.25 -0.06 -0.55 8.43 8.13 3i9bM1 GLY 10 HA2 -0.15 0.18 0.92 -0.51 4.01 4.44 3i9bM1 GLY 10 HA3 0.00 -0.05 0.16 -0.51 4.01 3.61 3i9bM1 PHE 11 H -0.08 0.12 0.11 -0.55 8.34 7.94 3i9bM1 PHE 11 HA -0.00 0.24 0.61 -0.75 4.62 4.71 3i9bM1 PHE 11 HB2 0.03 -0.09 0.12 -0.04 3.15 3.18 3i9bM1 PHE 11 HB3 0.02 0.02 0.01 -0.04 3.06 3.07 3i9bM1 PHE 11 HD2 -0.01 0.01 -0.02 -0.04 7.28 7.22 3i9bM1 PHE 11 HE2 -0.00 0.03 -0.04 -0.04 7.38 7.32 3i9bM1 PHE 11 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 3i9bM1 ASP 12 H 0.20 0.05 -0.04 -0.55 8.40 8.06 3i9bM1 ASP 12 HA 0.26 0.16 0.71 -0.75 4.63 5.01 3i9bM1 ASP 12 HB2 0.14 0.09 0.07 -0.04 2.71 2.97 3i9bM1 ASP 12 HB3 0.10 -0.05 0.11 -0.04 2.70 2.81 3i9bM1 HIS 13 H 0.38 0.31 0.21 -0.55 8.41 8.77 3i9bM1 HIS 13 HA -0.11 0.12 0.42 -0.75 4.63 4.30 3i9bM1 HIS 13 HB2 -0.39 0.06 0.10 -0.04 3.26 3.00 3i9bM1 HIS 13 HB3 -0.54 0.10 0.16 -0.04 3.20 2.88 3i9bM1 HIS 13 HD2 -0.10 0.05 -0.05 -0.04 6.97 6.83 3i9bM1 HIS 13 HE1 0.00 0.04 0.01 -0.04 7.75 7.76 3i9bM1 LYS 14 H 0.07 0.12 -0.16 -0.55 8.42 7.90 3i9bM1 LYS 14 HA -0.49 0.16 0.41 -0.75 4.32 3.66 3i9bM1 LYS 14 HB2 -0.15 0.00 0.08 -0.04 1.87 1.76 3i9bM1 LYS 14 HB3 -0.02 0.02 -0.02 -0.04 1.79 1.72 3i9bM1 LYS 14 HG2 -0.06 0.03 0.04 -0.04 1.46 1.43 3i9bM1 LYS 14 HG3 -0.17 0.03 0.07 -0.04 1.46 1.36 3i9bM1 LYS 14 HD2 0.04 -0.00 0.00 -0.04 1.69 1.69 3i9bM1 LYS 14 HD3 -0.00 0.04 0.00 -0.04 1.68 1.68 3i9bM1 LYS 14 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 3i9bM1 LYS 14 HE3 0.28 -0.06 0.01 -0.04 2.99 3.18 3i9bM1 THR 15 H -0.03 0.23 -0.60 -0.55 8.28 7.34 3i9bM1 THR 15 HA -0.03 0.28 0.89 -0.75 4.39 4.77 3i9bM1 THR 15 HB -0.00 0.03 0.11 -0.04 4.32 4.41 3i9bM1 THR 15 HG23 0.02 0.00 -0.13 -0.04 1.22 1.06 3i9bM1 LEU 16 H -0.04 0.14 -0.12 -0.55 8.37 7.81 3i9bM1 LEU 16 HA -0.01 0.13 0.75 -0.75 4.35 4.47 3i9bM1 LEU 16 HB2 0.01 0.03 0.16 -0.04 1.64 1.80 3i9bM1 LEU 16 HB3 0.00 0.09 -0.08 -0.04 1.64 1.61 3i9bM1 LEU 16 HG 0.06 0.02 -0.11 -0.04 1.64 1.58 3i9bM1 LEU 16 HD13 0.01 0.01 -0.10 -0.04 0.93 0.81 3i9bM1 LEU 16 HD23 0.03 0.03 -0.19 -0.04 0.89 0.72 3i9bM1 ASP 17 H -0.10 0.67 0.19 -0.55 8.40 8.62 3i9bM1 ASP 17 HA -0.04 0.12 0.36 -0.75 4.63 4.32 3i9bM1 ASP 17 HB2 -0.11 0.01 0.14 -0.04 2.71 2.72 3i9bM1 ASP 17 HB3 -0.14 0.00 -0.03 -0.04 2.70 2.49 3i9bM1 ALA 18 H -0.07 -0.14 -0.91 -0.55 8.40 6.74 3i9bM1 ALA 18 HA -0.05 0.23 0.71 -0.75 4.34 4.48 3i9bM1 ALA 18 HB3 -0.06 0.00 -0.06 -0.04 1.41 1.26 3i9bM1 SER 19 H -0.03 0.19 -0.29 -0.55 8.46 7.78 3i9bM1 SER 19 HA -0.02 0.13 0.48 -0.75 4.49 4.34 3i9bM1 SER 19 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.90 3i9bM1 SER 19 HB3 -0.02 0.04 0.18 -0.04 3.93 4.10 3i9bM1 ALA 20 H -0.02 0.45 0.00 -0.55 8.40 8.29 3i9bM1 ALA 20 HA -0.01 0.00 0.35 -0.75 4.34 3.93 3i9bM1 ALA 20 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 3i9bM1 GLN 21 H -0.02 0.16 -1.53 -0.55 8.47 6.53 3i9bM1 GLN 21 HA -0.01 0.12 0.55 -0.75 4.36 4.26 3i9bM1 GLN 21 HB2 -0.02 0.14 -0.09 -0.04 2.15 2.14 3i9bM1 GLN 21 HB3 -0.02 0.31 -0.06 -0.04 2.02 2.21 3i9bM1 GLN 21 HG2 -0.01 -0.05 0.07 -0.04 2.40 2.37 3i9bM1 GLN 21 HG3 -0.01 -0.04 0.07 -0.04 2.39 2.37 3i9bM1 GLN 21 HE21 -0.02 -0.04 0.02 -0.04 6.97 6.89 3i9bM1 GLN 21 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.65 3i9bM1 LYS 22 H -0.01 0.66 -0.13 -0.55 8.42 8.38 3i9bM1 LYS 22 HA -0.01 0.14 0.67 -0.75 4.32 4.37 3i9bM1 LYS 22 HB2 -0.01 0.04 0.13 -0.04 1.87 1.98 3i9bM1 LYS 22 HB3 -0.01 0.08 0.16 -0.04 1.79 1.98 3i9bM1 LYS 22 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 3i9bM1 LYS 22 HG3 -0.01 0.02 -0.03 -0.04 1.46 1.40 3i9bM1 LYS 22 HD2 -0.01 -0.20 -0.51 -0.04 1.69 0.93 3i9bM1 LYS 22 HD3 -0.01 0.04 -0.13 -0.04 1.68 1.54 3i9bM1 LYS 22 HE2 -0.01 0.06 -0.08 -0.04 2.99 2.92 3i9bM1 LYS 22 HE3 -0.01 -0.04 -0.20 -0.04 2.99 2.70 3i9bM1 ILE 23 H -0.01 0.25 -0.06 -0.55 8.25 7.88 3i9bM1 ILE 23 HA -0.01 0.09 0.29 -0.75 4.18 3.81 3i9bM1 ILE 23 HB -0.01 0.11 -0.07 -0.04 1.89 1.88 3i9bM1 ILE 23 HG12 -0.01 0.05 -0.04 -0.04 1.49 1.45 3i9bM1 ILE 23 HG13 -0.01 -0.03 0.01 -0.04 1.21 1.13 3i9bM1 ILE 23 HG23 -0.01 0.02 -0.04 -0.04 0.93 0.86 3i9bM1 ILE 23 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 3i9bM1 VAL 24 H -0.01 0.14 -1.05 -0.55 8.24 6.77 3i9bM1 VAL 24 HA -0.00 0.16 0.61 -0.75 4.13 4.14 3i9bM1 VAL 24 HB -0.01 0.08 -0.12 -0.04 2.12 2.03 3i9bM1 VAL 24 HG13 -0.01 -0.01 0.01 -0.04 0.97 0.92 3i9bM1 VAL 24 HG23 -0.01 0.02 -0.20 -0.04 0.95 0.72 3i9bM1 GLU 25 H -0.01 0.53 -0.33 -0.55 8.60 8.25 3i9bM1 GLU 25 HA -0.01 0.11 0.83 -0.75 4.29 4.48 3i9bM1 GLU 25 HB2 -0.01 0.06 0.24 -0.04 2.09 2.34 3i9bM1 GLU 25 HB3 -0.01 -0.05 0.13 -0.04 1.99 2.03 3i9bM1 GLU 25 HG2 -0.01 0.00 -0.18 -0.04 2.34 2.11 3i9bM1 GLU 25 HG3 -0.01 0.04 0.07 -0.04 2.34 2.40 3i9bM1 ALA 26 H -0.01 0.10 -0.02 -0.55 8.40 7.93 3i9bM1 ALA 26 HA -0.00 0.20 0.72 -0.75 4.34 4.51 3i9bM1 ALA 26 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.30 3i9bM1 ALA 27 H -0.00 -0.20 -0.40 -0.55 8.40 7.24 3i9bM1 ALA 27 HA -0.00 0.19 0.60 -0.75 4.34 4.37 3i9bM1 ALA 27 HB3 -0.00 0.04 -0.13 -0.04 1.41 1.28 3i9bM1 ARG 28 H -0.00 -0.05 -0.34 -0.55 8.46 7.51 3i9bM1 ARG 28 HA -0.00 0.22 0.38 -0.75 4.34 4.19 3i9bM1 ARG 28 HB2 -0.00 0.16 0.10 -0.04 1.90 2.12 3i9bM1 ARG 28 HB3 -0.00 -0.01 0.06 -0.04 1.80 1.80 3i9bM1 ARG 28 HG2 -0.00 -0.05 -0.10 -0.04 1.67 1.48 3i9bM1 ARG 28 HG3 -0.00 -0.02 0.13 -0.04 1.67 1.74 3i9bM1 ARG 28 HD2 -0.00 0.02 0.06 -0.04 3.22 3.25 3i9bM1 ARG 28 HD3 -0.00 -0.07 0.05 -0.04 3.22 3.16 3i9bM1 ARG 29 H -0.00 0.11 -0.46 -0.55 8.46 7.55 3i9bM1 ARG 29 HA -0.00 0.15 0.75 -0.75 4.34 4.48 3i9bM1 ARG 29 HB2 -0.00 -0.01 0.01 -0.04 1.90 1.85 3i9bM1 ARG 29 HB3 -0.00 0.12 0.11 -0.04 1.80 1.99 3i9bM1 ARG 29 HG2 -0.00 0.00 0.08 -0.04 1.67 1.72 3i9bM1 ARG 29 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.64 3i9bM1 ARG 29 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.16 3i9bM1 ARG 29 HD3 -0.00 0.01 0.03 -0.04 3.22 3.22 3i9bM1 SER 30 H -0.00 0.07 -0.53 -0.55 8.46 7.44 3i9bM1 SER 30 HA -0.00 0.10 0.41 -0.75 4.49 4.24 3i9bM1 SER 30 HB2 -0.00 0.10 0.08 -0.04 3.95 4.08 3i9bM1 SER 30 HB3 -0.00 0.08 -0.33 -0.04 3.93 3.63 3i9bM1 GLY 31 H -0.00 -0.01 -0.03 -0.55 8.43 7.84 3i9bM1 GLY 31 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 3i9bM1 GLY 31 HA3 -0.00 0.14 0.85 -0.51 4.01 4.49 3i9bM1 ALA 32 H -0.00 0.20 0.20 -0.55 8.40 8.26 3i9bM1 ALA 32 HA -0.00 -0.07 0.34 -0.75 4.34 3.85 3i9bM1 ALA 32 HB3 -0.00 0.10 0.12 -0.04 1.41 1.59 3i9bM1 GLN 33 H -0.00 0.07 0.22 -0.55 8.47 8.21 3i9bM1 GLN 33 HA -0.00 0.17 0.77 -0.75 4.36 4.54 3i9bM1 GLN 33 HB2 -0.00 -0.04 0.13 -0.04 2.15 2.19 3i9bM1 GLN 33 HB3 -0.00 0.04 0.05 -0.04 2.02 2.07 3i9bM1 GLN 33 HG2 -0.00 0.06 0.03 -0.04 2.40 2.45 3i9bM1 GLN 33 HG3 -0.00 -0.07 0.01 -0.04 2.39 2.30 3i9bM1 GLN 33 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 3i9bM1 GLN 33 HE22 -0.00 0.02 0.02 -0.04 7.69 7.69 3i9bM1 VAL 34 H -0.00 0.20 0.14 -0.55 8.24 8.03 3i9bM1 VAL 34 HA -0.00 0.26 0.99 -0.75 4.13 4.62 3i9bM1 VAL 34 HB -0.00 -0.04 -0.00 -0.04 2.12 2.03 3i9bM1 VAL 34 HG13 -0.00 0.04 -0.37 -0.04 0.97 0.59 3i9bM1 VAL 34 HG23 -0.00 -0.03 -0.48 -0.04 0.95 0.40 3i9bM1 SER 35 H -0.00 0.54 0.26 -0.55 8.46 8.71 3i9bM1 SER 35 HA -0.00 -0.05 0.52 -0.75 4.49 4.21 3i9bM1 SER 35 HB2 -0.00 0.04 0.06 -0.04 3.95 4.01 3i9bM1 SER 35 HB3 -0.00 -0.04 0.13 -0.04 3.93 3.99 3i9bM1 GLY 36 H -0.00 0.03 0.23 -0.55 8.43 8.14 3i9bM1 GLY 36 HA2 -0.00 0.04 0.27 -0.51 4.01 3.81 3i9bM1 GLY 36 HA3 -0.00 0.00 0.38 -0.51 4.01 3.87 3i9bM1 PRO 37 HA -0.00 0.10 0.43 -0.51 4.44 4.46 3i9bM1 PRO 37 HB2 -0.01 -0.03 0.17 -0.04 2.28 2.38 3i9bM1 PRO 37 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.99 3i9bM1 PRO 37 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 3i9bM1 PRO 37 HG3 -0.01 0.09 0.01 -0.04 2.03 2.08 3i9bM1 PRO 37 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 3i9bM1 PRO 37 HD3 -0.01 0.09 0.20 -0.04 3.65 3.90 3i9bM1 ILE 38 H 0.00 0.81 0.39 -0.55 8.25 8.90 3i9bM1 ILE 38 HA 0.00 0.16 0.80 -0.75 4.18 4.39 3i9bM1 ILE 38 HB 0.00 0.04 0.19 -0.04 1.89 2.08 3i9bM1 ILE 38 HG12 0.00 -0.03 -0.10 -0.04 1.49 1.32 3i9bM1 ILE 38 HG13 0.00 0.35 -0.12 -0.04 1.21 1.41 3i9bM1 ILE 38 HG23 0.01 -0.05 -0.13 -0.04 0.93 0.72 3i9bM1 ILE 38 HD13 0.00 -0.05 -0.08 -0.04 0.88 0.71 3i9bM1 PRO 39 HA 0.01 0.08 0.58 -0.51 4.44 4.60 3i9bM1 PRO 39 HB2 0.01 0.02 0.13 -0.04 2.28 2.40 3i9bM1 PRO 39 HB3 0.01 -0.02 0.11 -0.04 2.02 2.07 3i9bM1 PRO 39 HG2 0.01 -0.00 0.15 -0.04 2.03 2.14 3i9bM1 PRO 39 HG3 0.01 0.01 0.11 -0.04 2.03 2.11 3i9bM1 PRO 39 HD2 0.00 0.07 0.27 -0.04 3.68 3.99 3i9bM1 PRO 39 HD3 0.00 0.31 0.08 -0.04 3.65 4.00 3i9bM1 LEU 40 H 0.02 0.12 0.22 -0.55 8.37 8.19 3i9bM1 LEU 40 HA 0.02 0.06 0.38 -0.75 4.35 4.05 3i9bM1 LEU 40 HB2 0.02 -0.06 -0.00 -0.04 1.64 1.56 3i9bM1 LEU 40 HB3 0.03 -0.03 -0.16 -0.04 1.64 1.43 3i9bM1 LEU 40 HG 0.02 0.09 0.03 -0.04 1.64 1.74 3i9bM1 LEU 40 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 3i9bM1 LEU 40 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 3i9bM1 PRO 41 HA 0.03 0.00 0.54 -0.51 4.44 4.50 3i9bM1 PRO 41 HB2 0.01 0.09 0.01 -0.04 2.28 2.36 3i9bM1 PRO 41 HB3 0.01 -0.00 0.11 -0.04 2.02 2.10 3i9bM1 PRO 41 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 3i9bM1 PRO 41 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 3i9bM1 PRO 41 HD2 0.02 0.04 0.17 -0.04 3.68 3.87 3i9bM1 PRO 41 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 3i9bM1 THR 42 H 0.06 0.06 0.18 -0.55 8.28 8.03 3i9bM1 THR 42 HA 0.08 0.09 0.27 -0.75 4.39 4.08 3i9bM1 THR 42 HB 0.07 -0.04 -0.03 -0.04 4.32 4.28 3i9bM1 THR 42 HG23 -0.00 -0.03 -0.24 -0.04 1.22 0.91 3i9bM1 ARG 43 H -0.01 0.27 -0.09 -0.55 8.46 8.08 3i9bM1 ARG 43 HA -0.01 0.16 0.94 -0.75 4.34 4.67 3i9bM1 ARG 43 HB2 0.00 0.01 0.20 -0.04 1.90 2.07 3i9bM1 ARG 43 HB3 -0.01 0.02 0.03 -0.04 1.80 1.80 3i9bM1 ARG 43 HG2 0.02 0.12 -0.20 -0.04 1.67 1.56 3i9bM1 ARG 43 HG3 0.01 -0.04 -0.03 -0.04 1.67 1.58 3i9bM1 ARG 43 HD2 0.00 0.09 -0.10 -0.04 3.22 3.16 3i9bM1 ARG 43 HD3 0.01 0.05 -0.14 -0.04 3.22 3.10 3i9bM1 VAL 44 H -0.05 0.17 0.00 -0.55 8.24 7.81 3i9bM1 VAL 44 HA -0.12 -0.02 0.29 -0.75 4.13 3.53 3i9bM1 VAL 44 HB -0.08 0.05 0.03 -0.04 2.12 2.07 3i9bM1 VAL 44 HG13 -0.14 -0.03 -0.15 -0.04 0.97 0.61 3i9bM1 VAL 44 HG23 -0.07 0.01 -0.06 -0.04 0.95 0.79 3i9bM1 ARG 45 H -0.19 -0.05 -0.10 -0.55 8.46 7.57 3i9bM1 ARG 45 HA -0.13 0.18 0.78 -0.75 4.34 4.41 3i9bM1 ARG 45 HB2 -0.08 0.16 -0.04 -0.04 1.90 1.90 3i9bM1 ARG 45 HB3 -0.14 -0.09 0.30 -0.04 1.80 1.83 3i9bM1 ARG 45 HG2 -0.02 0.01 0.02 -0.04 1.67 1.64 3i9bM1 ARG 45 HG3 -0.03 0.03 0.07 -0.04 1.67 1.70 3i9bM1 ARG 45 HD2 0.01 0.05 0.02 -0.04 3.22 3.26 3i9bM1 ARG 45 HD3 0.03 -0.04 0.05 -0.04 3.22 3.22 3i9bM1 ARG 46 H -0.24 0.14 0.01 -0.55 8.46 7.82 3i9bM1 ARG 46 HA -0.85 0.18 0.85 -0.75 4.34 3.77 3i9bM1 ARG 46 HB2 -0.21 -0.00 0.04 -0.04 1.90 1.68 3i9bM1 ARG 46 HB3 -0.28 -0.02 0.16 -0.04 1.80 1.61 3i9bM1 ARG 46 HG2 -0.26 0.01 -0.00 -0.04 1.67 1.38 3i9bM1 ARG 46 HG3 -0.22 -0.14 -0.07 -0.04 1.67 1.20 3i9bM1 ARG 46 HD2 -0.17 0.02 -0.05 -0.04 3.22 2.98 3i9bM1 ARG 46 HD3 -0.26 0.03 -0.08 -0.04 3.22 2.87 3i9bM1 PHE 47 H -0.25 0.36 0.18 -0.55 8.34 8.08 3i9bM1 PHE 47 HA -0.00 0.01 0.43 -0.75 4.62 4.31 3i9bM1 PHE 47 HB2 0.03 0.01 -0.07 -0.04 3.15 3.08 3i9bM1 PHE 47 HB3 0.02 0.12 0.17 -0.04 3.06 3.33 3i9bM1 PHE 47 HD2 0.06 -0.05 0.02 -0.04 7.28 7.27 3i9bM1 PHE 47 HE2 0.16 -0.05 -0.11 -0.04 7.38 7.34 3i9bM1 PHE 47 HZ 0.01 -0.02 -0.12 -0.04 7.32 7.15 3i9bM1 THR 48 H 0.12 0.17 0.13 -0.55 8.28 8.15 3i9bM1 THR 48 HA 0.16 0.05 0.85 -0.75 4.39 4.70 3i9bM1 THR 48 HB 0.09 0.00 0.12 -0.04 4.32 4.49 3i9bM1 THR 48 HG23 -0.01 0.00 -0.27 -0.04 1.22 0.90 3i9bM1 VAL 49 H -0.07 0.54 0.41 -0.55 8.24 8.56 3i9bM1 VAL 49 HA -0.01 0.16 0.97 -0.75 4.13 4.50 3i9bM1 VAL 49 HB -0.09 0.07 0.06 -0.04 2.12 2.12 3i9bM1 VAL 49 HG13 -0.00 0.02 -0.18 -0.04 0.97 0.77 3i9bM1 VAL 49 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 3i9bM1 ILE 50 H -0.01 0.19 0.10 -0.55 8.25 7.97 3i9bM1 ILE 50 HA -0.03 0.11 0.45 -0.75 4.18 3.96 3i9bM1 ILE 50 HB -0.00 0.16 0.21 -0.04 1.89 2.22 3i9bM1 ILE 50 HG12 -0.01 0.00 0.14 -0.04 1.49 1.58 3i9bM1 ILE 50 HG13 -0.02 0.01 0.06 -0.04 1.21 1.21 3i9bM1 ILE 50 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.82 3i9bM1 ILE 50 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 3i9bM1 ARG 51 H -0.05 0.12 0.40 -0.55 8.46 8.39 3i9bM1 ARG 51 HA -0.01 0.02 0.23 -0.75 4.34 3.82 3i9bM1 ARG 51 HB2 -0.05 -0.17 0.15 -0.04 1.90 1.78 3i9bM1 ARG 51 HB3 -0.02 0.16 0.15 -0.04 1.80 2.05 3i9bM1 ARG 51 HG2 -0.01 -0.01 -0.07 -0.04 1.67 1.55 3i9bM1 ARG 51 HG3 -0.00 -0.03 0.04 -0.04 1.67 1.63 3i9bM1 ARG 51 HD2 -0.03 0.08 -0.03 -0.04 3.22 3.20 3i9bM1 ARG 51 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.09 3i9bM1 GLY 52 H 0.04 -0.05 -0.79 -0.55 8.43 7.09 3i9bM1 GLY 52 HA2 0.07 0.14 0.58 -0.51 4.01 4.28 3i9bM1 GLY 52 HA3 0.16 -0.16 0.22 -0.51 4.01 3.72 3i9bM1 PRO 53 HA 0.06 0.14 0.52 -0.51 4.44 4.65 3i9bM1 PRO 53 HB2 0.07 0.01 0.09 -0.04 2.28 2.41 3i9bM1 PRO 53 HB3 0.05 0.04 0.11 -0.04 2.02 2.18 3i9bM1 PRO 53 HG2 0.13 0.00 -0.05 -0.04 2.03 2.07 3i9bM1 PRO 53 HG3 0.06 0.03 0.06 -0.04 2.03 2.14 3i9bM1 PRO 53 HD2 0.11 -0.01 0.23 -0.04 3.68 3.98 3i9bM1 PRO 53 HD3 0.06 0.27 0.25 -0.04 3.65 4.18 3i9bM1 PHE 54 H 0.29 -0.07 -0.42 -0.55 8.34 7.58 3i9bM1 PHE 54 HA 0.03 0.24 0.82 -0.75 4.62 4.95 3i9bM1 PHE 54 HB2 0.11 0.04 0.01 -0.04 3.15 3.26 3i9bM1 PHE 54 HB3 0.25 -0.12 0.12 -0.04 3.06 3.27 3i9bM1 PHE 54 HD2 -0.26 0.01 -0.03 -0.04 7.28 6.96 3i9bM1 PHE 54 HE2 -0.11 0.01 -0.02 -0.04 7.38 7.23 3i9bM1 PHE 54 HZ -0.05 -0.00 -0.01 -0.04 7.32 7.21 3i9bM1 LYS 55 H -0.16 0.10 -0.06 -0.55 8.42 7.75 3i9bM1 LYS 55 HA -0.27 0.13 0.54 -0.75 4.32 3.97 3i9bM1 LYS 55 HB2 -1.09 -0.01 0.13 -0.04 1.87 0.85 3i9bM1 LYS 55 HB3 -0.46 -0.01 0.12 -0.04 1.79 1.40 3i9bM1 LYS 55 HG2 -0.46 0.12 -0.09 -0.04 1.46 1.00 3i9bM1 LYS 55 HG3 -1.16 -0.25 -1.34 -0.04 1.46 -1.33 3i9bM1 LYS 55 HD2 -1.50 -0.04 -0.07 -0.04 1.69 0.03 3i9bM1 LYS 55 HD3 -0.46 -0.01 -0.03 -0.04 1.68 1.14 3i9bM1 LYS 55 HE2 -0.17 0.03 -0.03 -0.04 2.99 2.78 3i9bM1 LYS 55 HE3 -0.16 0.02 -0.07 -0.04 2.99 2.74 3i9bM1 HIS 56 H 0.06 0.20 -0.04 -0.55 8.41 8.09 3i9bM1 HIS 56 HA 0.00 0.21 0.87 -0.75 4.63 4.96 3i9bM1 HIS 56 HB2 0.03 0.03 0.08 -0.04 3.26 3.36 3i9bM1 HIS 56 HB3 0.03 0.08 0.13 -0.04 3.20 3.40 3i9bM1 HIS 56 HD2 0.21 -0.14 -0.04 -0.04 6.97 6.95 3i9bM1 HIS 56 HE1 0.12 0.03 -0.03 -0.04 7.75 7.82 3i9bM1 LYS 57 H -0.04 0.09 -0.19 -0.55 8.42 7.73 3i9bM1 LYS 57 HA -0.01 -0.02 0.31 -0.75 4.32 3.84 3i9bM1 LYS 57 HB2 -0.02 -0.02 0.03 -0.04 1.87 1.81 3i9bM1 LYS 57 HB3 -0.01 0.01 0.05 -0.04 1.79 1.80 3i9bM1 LYS 57 HG2 -0.05 -0.01 0.03 -0.04 1.46 1.40 3i9bM1 LYS 57 HG3 -0.04 0.02 0.01 -0.04 1.46 1.41 3i9bM1 LYS 57 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 3i9bM1 LYS 57 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.61 3i9bM1 LYS 57 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.92 3i9bM1 LYS 57 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 3i9bM1 ASP 58 H 0.00 -0.03 -0.03 -0.55 8.40 7.80 3i9bM1 ASP 58 HA -0.01 -0.06 0.29 -0.75 4.63 4.09 3i9bM1 ASP 58 HB2 0.02 0.08 -0.03 -0.04 2.71 2.74 3i9bM1 ASP 58 HB3 -0.00 -0.07 0.13 -0.04 2.70 2.72 3i9bM1 SER 59 H -0.02 0.01 0.14 -0.55 8.46 8.04 3i9bM1 SER 59 HA -0.05 -0.07 0.44 -0.75 4.49 4.05 3i9bM1 SER 59 HB2 -0.03 0.03 0.10 -0.04 3.95 4.01 3i9bM1 SER 59 HB3 -0.02 -0.06 0.11 -0.04 3.93 3.92 3i9bM1 ARG 60 H -0.10 -0.01 0.03 -0.55 8.46 7.82 3i9bM1 ARG 60 HA -0.06 0.20 0.93 -0.75 4.34 4.66 3i9bM1 ARG 60 HB2 -0.07 -1.03 0.60 -0.04 1.90 1.36 3i9bM1 ARG 60 HB3 -0.05 0.36 -0.04 -0.04 1.80 2.02 3i9bM1 ARG 60 HG2 -0.16 -0.12 -0.10 -0.04 1.67 1.25 3i9bM1 ARG 60 HG3 -0.16 0.08 0.09 -0.04 1.67 1.64 3i9bM1 ARG 60 HD2 -0.06 -0.08 -0.45 -0.04 3.22 2.60 3i9bM1 ARG 60 HD3 -0.05 -0.07 -0.29 -0.04 3.22 2.78 3i9bM1 GLU 61 H -0.15 0.55 0.38 -0.55 8.60 8.83 3i9bM1 GLU 61 HA -0.28 0.09 0.78 -0.75 4.29 4.13 3i9bM1 GLU 61 HB2 -0.09 0.10 -0.07 -0.04 2.09 1.99 3i9bM1 GLU 61 HB3 -0.12 -0.02 0.04 -0.04 1.99 1.85 3i9bM1 GLU 61 HG2 -0.55 -0.03 -0.28 -0.04 2.34 1.43 3i9bM1 GLU 61 HG3 -0.16 0.00 0.08 -0.04 2.34 2.22 3i9bM1 HIS 62 H -0.20 0.25 0.24 -0.55 8.41 8.15 3i9bM1 HIS 62 HA -0.54 0.18 0.95 -0.75 4.63 4.47 3i9bM1 HIS 62 HB2 -0.08 0.09 -0.05 -0.04 3.26 3.18 3i9bM1 HIS 62 HB3 -0.11 -0.16 0.12 -0.04 3.20 3.01 3i9bM1 HIS 62 HD2 -0.09 0.02 0.08 -0.04 6.97 6.92 3i9bM1 HIS 62 HE1 -0.04 0.01 -0.05 -0.04 7.75 7.63 3i9bM1 PHE 63 H 0.14 0.46 0.29 -0.55 8.34 8.69 3i9bM1 PHE 63 HA 0.06 0.21 0.97 -0.75 4.62 5.10 3i9bM1 PHE 63 HB2 0.65 0.04 -0.02 -0.04 3.15 3.78 3i9bM1 PHE 63 HB3 0.15 -0.02 0.13 -0.04 3.06 3.28 3i9bM1 PHE 63 HD2 0.11 0.05 -0.05 -0.04 7.28 7.35 3i9bM1 PHE 63 HE2 0.03 0.02 -0.08 -0.04 7.38 7.31 3i9bM1 PHE 63 HZ 0.03 0.02 -0.09 -0.04 7.32 7.24 3i9bM1 GLU 64 H 0.11 0.28 0.19 -0.55 8.60 8.64 3i9bM1 GLU 64 HA -0.40 0.16 0.62 -0.75 4.29 3.92 3i9bM1 GLU 64 HB2 -0.17 -0.08 -0.08 -0.04 2.09 1.72 3i9bM1 GLU 64 HB3 -0.16 0.06 -0.19 -0.04 1.99 1.66 3i9bM1 GLU 64 HG2 -0.02 -0.00 0.07 -0.04 2.34 2.35 3i9bM1 GLU 64 HG3 -0.08 -0.03 -0.05 -0.04 2.34 2.14 3i9bM1 LEU 65 H -0.31 0.33 -0.03 -0.55 8.37 7.81 3i9bM1 LEU 65 HA -0.22 0.16 0.80 -0.75 4.35 4.33 3i9bM1 LEU 65 HB2 -0.05 0.02 0.06 -0.04 1.64 1.63 3i9bM1 LEU 65 HB3 -0.16 0.06 0.31 -0.04 1.64 1.81 3i9bM1 LEU 65 HG -0.46 0.00 -0.08 -0.04 1.64 1.06 3i9bM1 LEU 65 HD13 -0.28 -0.00 -0.01 -0.04 0.93 0.60 3i9bM1 LEU 65 HD23 -0.00 0.01 0.04 -0.04 0.89 0.89 3i9bM1 ARG 66 H -0.19 0.22 -0.09 -0.55 8.46 7.84 3i9bM1 ARG 66 HA -0.18 0.05 0.35 -0.75 4.34 3.81 3i9bM1 ARG 66 HB2 -0.24 0.03 0.16 -0.04 1.90 1.82 3i9bM1 ARG 66 HB3 -0.48 0.00 -0.04 -0.04 1.80 1.24 3i9bM1 ARG 66 HG2 -0.12 -0.02 -0.11 -0.04 1.67 1.38 3i9bM1 ARG 66 HG3 -0.12 -0.05 -0.08 -0.04 1.67 1.37 3i9bM1 ARG 66 HD2 -0.04 0.02 0.01 -0.04 3.22 3.17 3i9bM1 ARG 66 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 3i9bM1 THR 67 H -0.08 0.50 0.19 -0.55 8.28 8.33 3i9bM1 THR 67 HA 0.30 0.06 0.64 -0.75 4.39 4.63 3i9bM1 THR 67 HB 0.06 0.04 0.29 -0.04 4.32 4.67 3i9bM1 THR 67 HG23 0.12 0.02 -0.03 -0.04 1.22 1.29 3i9bM1 HIS 68 H -0.20 0.26 -0.08 -0.55 8.41 7.85 3i9bM1 HIS 68 HA 0.05 -0.08 0.28 -0.75 4.63 4.13 3i9bM1 HIS 68 HB2 0.08 0.19 0.01 -0.04 3.26 3.50 3i9bM1 HIS 68 HB3 0.06 -0.05 0.11 -0.04 3.20 3.28 3i9bM1 HIS 68 HD2 0.14 0.07 -0.24 -0.04 6.97 6.89 3i9bM1 HIS 68 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.67 3i9bM1 ASN 69 H 0.15 0.26 0.13 -0.55 8.53 8.52 3i9bM1 ASN 69 HA 0.06 0.11 0.55 -0.75 4.76 4.73 3i9bM1 ASN 69 HB2 0.06 0.05 -0.33 -0.04 2.88 2.62 3i9bM1 ASN 69 HB3 0.04 -0.08 -0.13 -0.04 2.79 2.58 3i9bM1 ASN 69 HD21 0.03 -0.06 -0.05 -0.04 7.03 6.92 3i9bM1 ASN 69 HD22 0.05 -0.01 -0.24 -0.04 7.74 7.50 3i9bM1 ARG 70 H 0.03 0.25 0.08 -0.55 8.46 8.27 3i9bM1 ARG 70 HA 0.02 0.12 0.83 -0.75 4.34 4.55 3i9bM1 ARG 70 HB2 0.02 -0.06 -0.27 -0.04 1.90 1.55 3i9bM1 ARG 70 HB3 0.01 -0.02 0.10 -0.04 1.80 1.86 3i9bM1 ARG 70 HG2 -0.00 0.05 -0.20 -0.04 1.67 1.48 3i9bM1 ARG 70 HG3 0.00 0.04 -0.15 -0.04 1.67 1.51 3i9bM1 ARG 70 HD2 -0.01 0.01 -0.32 -0.04 3.22 2.86 3i9bM1 ARG 70 HD3 -0.01 0.03 -0.13 -0.04 3.22 3.07 3i9bM1 LEU 71 H 0.01 0.80 0.36 -0.55 8.37 8.99 3i9bM1 LEU 71 HA 0.00 0.15 0.92 -0.75 4.35 4.67 3i9bM1 LEU 71 HB2 0.01 -0.07 0.05 -0.04 1.64 1.60 3i9bM1 LEU 71 HB3 0.01 0.07 0.18 -0.04 1.64 1.85 3i9bM1 LEU 71 HG 0.00 0.04 -0.21 -0.04 1.64 1.44 3i9bM1 LEU 71 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.84 3i9bM1 LEU 71 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.79 3i9bM1 VAL 72 H 0.00 0.30 0.25 -0.55 8.24 8.24 3i9bM1 VAL 72 HA -0.00 0.27 0.68 -0.75 4.13 4.33 3i9bM1 VAL 72 HB -0.00 0.00 0.05 -0.04 2.12 2.13 3i9bM1 VAL 72 HG13 -0.00 0.04 -0.23 -0.04 0.97 0.73 3i9bM1 VAL 72 HG23 -0.00 0.01 -0.32 -0.04 0.95 0.60 3i9bM1 ASP 73 H -0.00 0.32 0.24 -0.55 8.40 8.41 3i9bM1 ASP 73 HA -0.00 0.30 1.06 -0.75 4.63 5.24 3i9bM1 ASP 73 HB2 -0.00 -0.09 0.06 -0.04 2.71 2.63 3i9bM1 ASP 73 HB3 -0.00 0.14 -0.08 -0.04 2.70 2.72 3i9bM1 ILE 74 H -0.00 0.43 0.27 -0.55 8.25 8.40 3i9bM1 ILE 74 HA -0.00 0.15 1.09 -0.75 4.18 4.66 3i9bM1 ILE 74 HB -0.00 -0.01 -0.02 -0.04 1.89 1.82 3i9bM1 ILE 74 HG12 -0.00 0.33 -0.28 -0.04 1.49 1.50 3i9bM1 ILE 74 HG13 -0.00 -0.08 -0.08 -0.04 1.21 1.01 3i9bM1 ILE 74 HG23 -0.00 -0.02 -0.16 -0.04 0.93 0.71 3i9bM1 ILE 74 HD13 -0.00 -0.04 0.19 -0.04 0.88 0.98 3i9bM1 ILE 75 H -0.00 0.43 0.26 -0.55 8.25 8.38 3i9bM1 ILE 75 HA -0.00 0.22 0.47 -0.75 4.18 4.11 3i9bM1 ILE 75 HB -0.00 -0.12 0.27 -0.04 1.89 1.99 3i9bM1 ILE 75 HG12 -0.00 -0.06 0.31 -0.04 1.49 1.70 3i9bM1 ILE 75 HG13 -0.00 0.25 -0.01 -0.04 1.21 1.41 3i9bM1 ILE 75 HG23 -0.00 0.06 0.07 -0.04 0.93 1.02 3i9bM1 ILE 75 HD13 -0.00 0.03 0.13 -0.04 0.88 1.00 3i9bM1 ASN 76 H -0.00 0.00 0.16 -0.55 8.53 8.14 3i9bM1 ASN 76 HA -0.00 0.07 0.39 -0.75 4.76 4.47 3i9bM1 ASN 76 HB2 -0.00 0.01 0.13 -0.04 2.88 2.97 3i9bM1 ASN 76 HB3 -0.00 0.01 0.02 -0.04 2.79 2.78 3i9bM1 ASN 76 HD21 -0.00 -0.01 0.05 -0.04 7.03 7.03 3i9bM1 ASN 76 HD22 -0.00 0.02 0.03 -0.04 7.74 7.75 3i9bM1 PRO 77 HA -0.00 0.12 0.55 -0.51 4.44 4.60 3i9bM1 PRO 77 HB2 -0.00 -0.01 0.14 -0.04 2.28 2.37 3i9bM1 PRO 77 HB3 -0.00 0.07 0.07 -0.04 2.02 2.12 3i9bM1 PRO 77 HG2 -0.00 -0.03 0.11 -0.04 2.03 2.07 3i9bM1 PRO 77 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 3i9bM1 PRO 77 HD2 -0.00 -0.00 0.16 -0.04 3.68 3.79 3i9bM1 PRO 77 HD3 -0.00 0.21 0.04 -0.04 3.65 3.86 3i9bM1 ASN 78 H -0.00 0.44 0.34 -0.55 8.53 8.77 3i9bM1 ASN 78 HA -0.00 0.17 0.62 -0.75 4.76 4.79 3i9bM1 ASN 78 HB2 -0.00 -0.45 0.18 -0.04 2.88 2.57 3i9bM1 ASN 78 HB3 -0.00 0.05 0.17 -0.04 2.79 2.97 3i9bM1 ASN 78 HD21 -0.00 0.07 0.00 -0.04 7.03 7.06 3i9bM1 ASN 78 HD22 -0.00 -0.11 -0.19 -0.04 7.74 7.39 3i9bM1 ARG 79 H -0.00 0.25 0.18 -0.55 8.46 8.34 3i9bM1 ARG 79 HA -0.00 0.16 0.63 -0.75 4.34 4.38 3i9bM1 ARG 79 HB2 -0.00 0.05 0.17 -0.04 1.90 2.07 3i9bM1 ARG 79 HB3 -0.00 0.07 0.09 -0.04 1.80 1.91 3i9bM1 ARG 79 HG2 -0.00 0.02 -0.12 -0.04 1.67 1.52 3i9bM1 ARG 79 HG3 -0.00 0.04 0.03 -0.04 1.67 1.69 3i9bM1 ARG 79 HD2 -0.00 0.07 0.07 -0.04 3.22 3.32 3i9bM1 ARG 79 HD3 -0.00 -0.14 0.16 -0.04 3.22 3.20 3i9bM1 LYS 80 H -0.00 -0.10 -0.45 -0.55 8.42 7.31 3i9bM1 LYS 80 HA -0.00 0.19 0.76 -0.75 4.32 4.52 3i9bM1 LYS 80 HB2 -0.00 -0.07 0.06 -0.04 1.87 1.82 3i9bM1 LYS 80 HB3 -0.00 0.06 0.13 -0.04 1.79 1.94 3i9bM1 LYS 80 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.41 3i9bM1 LYS 80 HG3 -0.00 0.16 -0.01 -0.04 1.46 1.57 3i9bM1 LYS 80 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 3i9bM1 LYS 80 HD3 -0.00 -0.00 0.12 -0.04 1.68 1.76 3i9bM1 LYS 80 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 3i9bM1 LYS 80 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.96 3i9bM1 THR 81 H -0.00 -0.06 0.00 -0.55 8.28 7.67 3i9bM1 THR 81 HA -0.00 0.20 0.67 -0.75 4.39 4.51 3i9bM1 THR 81 HB -0.00 0.00 -0.03 -0.04 4.32 4.25 3i9bM1 THR 81 HG23 -0.00 0.02 -0.33 -0.04 1.22 0.87 3i9bM1 ILE 82 H -0.00 0.37 0.03 -0.55 8.25 8.10 3i9bM1 ILE 82 HA -0.00 0.09 0.34 -0.75 4.18 3.86 3i9bM1 ILE 82 HB -0.00 0.08 0.25 -0.04 1.89 2.18 3i9bM1 ILE 82 HG12 -0.00 -0.01 0.01 -0.04 1.49 1.44 3i9bM1 ILE 82 HG13 -0.00 -0.01 -0.11 -0.04 1.21 1.04 3i9bM1 ILE 82 HG23 -0.00 0.00 -0.23 -0.04 0.93 0.66 3i9bM1 ILE 82 HD13 -0.00 -0.00 -0.08 -0.04 0.88 0.76 3i9bM1 GLU 83 H -0.00 -0.05 -0.86 -0.55 8.60 7.14 3i9bM1 GLU 83 HA -0.00 0.03 0.25 -0.75 4.29 3.82 3i9bM1 GLU 83 HB2 -0.00 0.45 0.07 -0.04 2.09 2.57 3i9bM1 GLU 83 HB3 -0.00 0.12 -0.09 -0.04 1.99 1.98 3i9bM1 GLU 83 HG2 -0.00 -0.02 -0.23 -0.04 2.34 2.05 3i9bM1 GLU 83 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.29 3i9bM1 GLN 84 H -0.00 0.23 -0.36 -0.55 8.47 7.79 3i9bM1 GLN 84 HA -0.00 0.07 0.49 -0.75 4.36 4.16 3i9bM1 GLN 84 HB2 -0.00 0.18 0.12 -0.04 2.15 2.40 3i9bM1 GLN 84 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.98 3i9bM1 GLN 84 HG2 -0.00 -0.04 0.00 -0.04 2.40 2.31 3i9bM1 GLN 84 HG3 -0.00 -0.03 0.02 -0.04 2.39 2.33 3i9bM1 GLN 84 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.95 3i9bM1 GLN 84 HE22 -0.00 -0.06 0.02 -0.04 7.69 7.61 3i9bM1 LEU 85 H -0.00 0.42 -0.08 -0.55 8.37 8.17 3i9bM1 LEU 85 HA -0.00 0.03 0.35 -0.75 4.35 3.97 3i9bM1 LEU 85 HB2 -0.00 0.02 -0.04 -0.04 1.64 1.58 3i9bM1 LEU 85 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.57 3i9bM1 LEU 85 HG -0.00 0.29 0.09 -0.04 1.64 1.97 3i9bM1 LEU 85 HD13 -0.00 -0.04 -0.13 -0.04 0.93 0.72 3i9bM1 LEU 85 HD23 -0.00 -0.06 -0.20 -0.04 0.89 0.59 3i9bM1 MET 86 H -0.00 0.36 -0.72 -0.55 8.47 7.56 3i9bM1 MET 86 HA -0.00 -0.03 0.38 -0.75 4.52 4.11 3i9bM1 MET 86 HB2 -0.00 0.01 -0.02 -0.04 2.15 2.10 3i9bM1 MET 86 HB3 -0.00 0.21 0.06 -0.04 2.03 2.26 3i9bM1 MET 86 HG2 -0.00 -0.02 -0.28 -0.04 2.63 2.29 3i9bM1 MET 86 HG3 -0.00 -0.06 -0.02 -0.04 2.56 2.43 3i9bM1 MET 86 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 3i9bM1 THR 87 H -0.00 0.26 -0.21 -0.55 8.28 7.78 3i9bM1 THR 87 HA -0.00 0.13 0.54 -0.75 4.39 4.30 3i9bM1 THR 87 HB -0.00 -0.06 0.19 -0.04 4.32 4.41 3i9bM1 THR 87 HG23 -0.00 -0.02 -0.26 -0.04 1.22 0.89 3i9bM1 LEU 88 H -0.00 0.35 0.02 -0.55 8.37 8.18 3i9bM1 LEU 88 HA -0.00 0.13 0.79 -0.75 4.35 4.51 3i9bM1 LEU 88 HB2 -0.00 -0.04 0.12 -0.04 1.64 1.68 3i9bM1 LEU 88 HB3 -0.00 0.16 0.11 -0.04 1.64 1.87 3i9bM1 LEU 88 HG -0.00 -0.06 0.02 -0.04 1.64 1.56 3i9bM1 LEU 88 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 3i9bM1 LEU 88 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 3i9bM1 ASP 89 H -0.01 0.31 -0.23 -0.55 8.40 7.92 3i9bM1 ASP 89 HA -0.01 0.11 0.75 -0.75 4.63 4.74 3i9bM1 ASP 89 HB2 -0.01 0.02 -0.02 -0.04 2.71 2.67 3i9bM1 ASP 89 HB3 -0.01 -0.06 -0.00 -0.04 2.70 2.59 3i9bM1 LEU 90 H -0.01 0.07 0.05 -0.55 8.37 7.94 3i9bM1 LEU 90 HA -0.01 0.21 0.71 -0.75 4.35 4.51 3i9bM1 LEU 90 HB2 -0.01 -0.05 0.05 -0.04 1.64 1.60 3i9bM1 LEU 90 HB3 -0.01 -0.02 0.18 -0.04 1.64 1.75 3i9bM1 LEU 90 HG -0.01 0.07 -0.10 -0.04 1.64 1.57 3i9bM1 LEU 90 HD13 -0.01 -0.05 -0.59 -0.04 0.93 0.25 3i9bM1 LEU 90 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 3i9bM1 PRO 91 HA -0.01 0.11 0.64 -0.51 4.44 4.67 3i9bM1 PRO 91 HB2 -0.02 -0.22 0.08 -0.04 2.28 2.08 3i9bM1 PRO 91 HB3 -0.01 0.08 0.09 -0.04 2.02 2.13 3i9bM1 PRO 91 HG2 -0.01 0.06 -0.13 -0.04 2.03 1.91 3i9bM1 PRO 91 HG3 -0.01 0.11 -0.03 -0.04 2.03 2.06 3i9bM1 PRO 91 HD2 -0.01 0.20 -0.18 -0.04 3.68 3.65 3i9bM1 PRO 91 HD3 -0.01 -0.02 0.07 -0.04 3.65 3.66 3i9bM1 THR 92 H -0.01 -0.18 0.24 -0.55 8.28 7.79 3i9bM1 THR 92 HA -0.00 0.30 0.87 -0.75 4.39 4.81 3i9bM1 THR 92 HB 0.00 0.08 0.01 -0.04 4.32 4.37 3i9bM1 THR 92 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.13 3i9bM1 GLY 93 H -0.02 -0.56 0.25 -0.55 8.43 7.56 3i9bM1 GLY 93 HA2 -0.02 0.15 0.26 -0.51 4.01 3.88 3i9bM1 GLY 93 HA3 -0.03 0.09 0.40 -0.51 4.01 3.96 3i9bM1 VAL 94 H -0.03 -0.43 0.19 -0.55 8.24 7.43 3i9bM1 VAL 94 HA -0.07 0.03 0.36 -0.75 4.13 3.70 3i9bM1 VAL 94 HB -0.02 0.00 0.12 -0.04 2.12 2.18 3i9bM1 VAL 94 HG13 -0.02 0.04 -0.30 -0.04 0.97 0.65 3i9bM1 VAL 94 HG23 -0.01 -0.05 0.03 -0.04 0.95 0.88 3i9bM1 GLU 95 H -0.10 0.20 0.28 -0.55 8.60 8.44 3i9bM1 GLU 95 HA -0.04 0.02 0.46 -0.75 4.29 3.97 3i9bM1 GLU 95 HB2 -0.10 0.02 0.23 -0.04 2.09 2.21 3i9bM1 GLU 95 HB3 -0.07 0.02 0.22 -0.04 1.99 2.12 3i9bM1 GLU 95 HG2 -0.04 -0.03 0.02 -0.04 2.34 2.25 3i9bM1 GLU 95 HG3 -0.03 0.11 -0.04 -0.04 2.34 2.33 3i9bM1 ILE 96 H -0.02 0.14 0.23 -0.55 8.25 8.05 3i9bM1 ILE 96 HA -0.02 0.22 1.13 -0.75 4.18 4.76 3i9bM1 ILE 96 HB -0.01 0.03 -0.10 -0.04 1.89 1.76 3i9bM1 ILE 96 HG12 -0.01 -0.02 0.07 -0.04 1.49 1.49 3i9bM1 ILE 96 HG13 -0.01 0.03 -0.04 -0.04 1.21 1.14 3i9bM1 ILE 96 HG23 -0.01 0.00 -0.14 -0.04 0.93 0.74 3i9bM1 ILE 96 HD13 -0.02 -0.04 0.08 -0.04 0.88 0.86 3i9bM1 GLU 97 H -0.01 0.36 0.17 -0.55 8.60 8.57 3i9bM1 GLU 97 HA -0.01 0.11 0.80 -0.75 4.29 4.44 3i9bM1 GLU 97 HB2 -0.01 0.14 0.16 -0.04 2.09 2.34 3i9bM1 GLU 97 HB3 -0.00 -0.05 -0.02 -0.04 1.99 1.88 3i9bM1 GLU 97 HG2 -0.01 0.09 -0.33 -0.04 2.34 2.04 3i9bM1 GLU 97 HG3 -0.01 -0.05 -0.07 -0.04 2.34 2.18 3i9bM1 ILE 98 H -0.00 0.25 0.14 -0.55 8.25 8.09 3i9bM1 ILE 98 HA -0.00 0.43 1.22 -0.75 4.18 5.07 3i9bM1 ILE 98 HB -0.00 -0.04 0.12 -0.04 1.89 1.92 3i9bM1 ILE 98 HG12 -0.00 0.06 -0.09 -0.04 1.49 1.41 3i9bM1 ILE 98 HG13 -0.00 0.08 -0.16 -0.04 1.21 1.08 3i9bM1 ILE 98 HG23 -0.00 0.02 -0.13 -0.04 0.93 0.77 3i9bM1 ILE 98 HD13 -0.01 -0.08 -0.28 -0.04 0.88 0.47 3i9bM1 LYS 99 H -0.00 0.70 0.35 -0.55 8.42 8.91 3i9bM1 LYS 99 HA -0.00 0.14 0.75 -0.75 4.32 4.45 3i9bM1 LYS 99 HB2 -0.00 -0.05 -0.24 -0.04 1.87 1.54 3i9bM1 LYS 99 HB3 -0.00 -0.04 -0.10 -0.04 1.79 1.61 3i9bM1 LYS 99 HG2 -0.00 0.08 0.09 -0.04 1.46 1.58 3i9bM1 LYS 99 HG3 -0.00 -0.03 -0.03 -0.04 1.46 1.36 3i9bM1 LYS 99 HD2 -0.00 0.01 -0.15 -0.04 1.69 1.52 3i9bM1 LYS 99 HD3 -0.00 -0.41 0.22 -0.04 1.68 1.44 3i9bM1 LYS 99 HE2 -0.00 0.02 0.06 -0.04 2.99 3.02 3i9bM1 LYS 99 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 3i9bM1 THR 100 H -0.00 0.20 0.14 -0.55 8.28 8.06 3i9bM1 THR 100 HA -0.00 0.25 1.19 -0.75 4.39 5.07 3i9bM1 THR 100 HB -0.00 0.11 0.01 -0.04 4.32 4.40 3i9bM1 THR 100 HG23 -0.00 -0.01 -0.15 -0.04 1.22 1.01 3i9bM1 VAL 101 H -0.00 0.27 0.06 -0.55 8.24 8.02 3i9bM1 VAL 101 HA -0.00 0.23 0.73 -0.75 4.13 4.34 3i9bM1 VAL 101 HB 0.00 -0.01 -0.16 -0.04 2.12 1.91 3i9bM1 VAL 101 HG13 0.00 0.01 0.01 -0.04 0.97 0.94 3i9bM1 VAL 101 HG23 0.00 0.01 0.03 -0.04 0.95 0.95