============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 3 0.900 -27.036 -18.572 28.729 -99.200 -91.000 PHE 9 1.000 -14.081 -13.947 10.526 -99.200 -91.000 PHE 48 1.000 -6.853 -8.302 22.334 -99.200 -91.000 PHE 56 1.000 -10.511 -9.402 25.342 -99.200 -91.000 PHE 59 1.000 -8.885 -9.272 32.145 -99.200 -91.000 HIS 74 0.900 -29.471 -13.932 30.400 -99.200 -91.000 HIS 85 0.900 -11.452 -18.151 25.571 -99.200 -91.000 PHE 95 1.000 -28.171 -20.162 16.786 -99.200 -91.000 TYR 96 0.840 -19.019 -18.357 10.726 -99.200 -91.000 PHE 101 1.000 -10.657 -10.268 2.815 -99.200 -91.000 PHE 122 1.000 -13.009 -13.670 6.281 -99.200 -91.000 TYR 129 0.840 -15.112 -16.831 14.010 -99.200 -91.000 PHE 135 1.000 -28.697 -25.230 14.787 -99.200 -91.000 PHE 153 1.000 -30.648 -23.767 11.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hr7B1 MET 1 HA 0.01 -0.03 0.16 -0.75 4.52 3.90 3hr7B1 MET 1 HB2 -0.01 -0.06 0.07 -0.04 2.15 2.11 3hr7B1 MET 1 HB3 -0.02 0.17 0.21 -0.04 2.03 2.35 3hr7B1 MET 1 HG2 0.01 0.01 0.08 -0.04 2.63 2.68 3hr7B1 MET 1 HG3 0.01 -0.04 0.06 -0.04 2.56 2.55 3hr7B1 MET 1 HE3 0.01 0.03 -0.00 -0.04 2.10 2.09 3hr7B1 GLN 2 H 0.02 0.14 0.11 -0.55 8.47 8.20 3hr7B1 GLN 2 HA -0.09 0.17 0.77 -0.75 4.36 4.46 3hr7B1 GLN 2 HB2 0.07 -0.04 0.13 -0.04 2.15 2.28 3hr7B1 GLN 2 HB3 0.05 -0.07 0.13 -0.04 2.02 2.09 3hr7B1 GLN 2 HG2 -0.00 0.03 -0.06 -0.04 2.40 2.33 3hr7B1 GLN 2 HG3 0.03 -0.02 0.05 -0.04 2.39 2.41 3hr7B1 GLN 2 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.89 3hr7B1 GLN 2 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 3hr7B1 HIS 3 H -0.20 0.26 0.26 -0.55 8.41 8.19 3hr7B1 HIS 3 HA 0.10 0.00 0.64 -0.75 4.63 4.62 3hr7B1 HIS 3 HB2 0.07 0.10 0.10 -0.04 3.26 3.49 3hr7B1 HIS 3 HB3 0.09 -0.05 -0.03 -0.04 3.20 3.17 3hr7B1 HIS 3 HD2 0.02 0.15 0.08 -0.04 6.97 7.17 3hr7B1 HIS 3 HE1 0.12 0.17 -0.09 -0.04 7.75 7.90 3hr7B1 LEU 4 H 0.20 0.41 0.25 -0.55 8.37 8.69 3hr7B1 LEU 4 HA 0.35 0.23 0.87 -0.75 4.35 5.05 3hr7B1 LEU 4 HB2 0.08 -0.13 0.16 -0.04 1.64 1.70 3hr7B1 LEU 4 HB3 0.05 -0.05 -0.02 -0.04 1.64 1.57 3hr7B1 LEU 4 HG 0.12 0.10 -0.08 -0.04 1.64 1.74 3hr7B1 LEU 4 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.74 3hr7B1 LEU 4 HD23 0.24 0.03 -0.11 -0.04 0.89 1.02 3hr7B1 VAL 5 H 0.34 0.87 0.22 -0.55 8.24 9.13 3hr7B1 VAL 5 HA 0.14 0.16 0.68 -0.75 4.13 4.36 3hr7B1 VAL 5 HB 0.15 0.02 -0.12 -0.04 2.12 2.12 3hr7B1 VAL 5 HG13 0.10 -0.03 -0.23 -0.04 0.97 0.76 3hr7B1 VAL 5 HG23 0.14 0.03 -0.42 -0.04 0.95 0.65 3hr7B1 LEU 6 H 0.13 0.67 0.38 -0.55 8.37 9.00 3hr7B1 LEU 6 HA 0.24 0.23 0.99 -0.75 4.35 5.06 3hr7B1 LEU 6 HB2 0.10 -0.15 0.22 -0.04 1.64 1.76 3hr7B1 LEU 6 HB3 0.11 -0.05 0.05 -0.04 1.64 1.71 3hr7B1 LEU 6 HG 0.07 0.08 -0.10 -0.04 1.64 1.65 3hr7B1 LEU 6 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.82 3hr7B1 LEU 6 HD23 0.06 0.03 -0.23 -0.04 0.89 0.71 3hr7B1 ILE 7 H 0.22 0.75 0.38 -0.55 8.25 9.05 3hr7B1 ILE 7 HA 0.15 0.11 0.87 -0.75 4.18 4.56 3hr7B1 ILE 7 HB 0.24 -0.11 0.01 -0.04 1.89 1.99 3hr7B1 ILE 7 HG12 0.21 0.09 -0.26 -0.04 1.49 1.48 3hr7B1 ILE 7 HG13 0.22 -0.12 -0.25 -0.04 1.21 1.01 3hr7B1 ILE 7 HG23 0.12 0.04 -0.29 -0.04 0.93 0.75 3hr7B1 ILE 7 HD13 0.07 0.05 -0.21 -0.04 0.88 0.75 3hr7B1 GLY 8 H 0.06 0.27 0.16 -0.55 8.43 8.37 3hr7B1 GLY 8 HA2 -0.83 0.04 0.22 -0.51 4.01 2.93 3hr7B1 GLY 8 HA3 0.03 0.20 0.82 -0.51 4.01 4.54 3hr7B1 PHE 9 H 0.16 0.20 0.15 -0.55 8.34 8.30 3hr7B1 PHE 9 HA 0.04 0.01 0.65 -0.75 4.62 4.57 3hr7B1 PHE 9 HB2 0.12 0.03 0.06 -0.04 3.15 3.32 3hr7B1 PHE 9 HB3 0.14 0.09 0.08 -0.04 3.06 3.33 3hr7B1 PHE 9 HD2 0.14 0.00 0.07 -0.04 7.28 7.44 3hr7B1 PHE 9 HE2 0.01 0.03 -0.00 -0.04 7.38 7.37 3hr7B1 PHE 9 HZ -0.26 0.06 -0.16 -0.04 7.32 6.92 3hr7B1 MET 10 H 0.20 0.10 0.20 -0.55 8.47 8.42 3hr7B1 MET 10 HA 0.10 -0.03 0.59 -0.75 4.52 4.43 3hr7B1 MET 10 HB2 0.09 -0.03 0.19 -0.04 2.15 2.36 3hr7B1 MET 10 HB3 0.11 0.04 0.16 -0.04 2.03 2.30 3hr7B1 MET 10 HG2 0.05 0.10 -0.29 -0.04 2.63 2.45 3hr7B1 MET 10 HG3 0.06 -0.11 0.07 -0.04 2.56 2.54 3hr7B1 MET 10 HE3 0.03 0.02 -0.02 -0.04 2.10 2.09 3hr7B1 GLY 11 H 0.06 0.03 0.21 -0.55 8.43 8.19 3hr7B1 GLY 11 HA2 0.03 0.01 0.34 -0.51 4.01 3.88 3hr7B1 GLY 11 HA3 0.03 0.23 0.52 -0.51 4.01 4.27 3hr7B1 SER 12 H 0.09 0.34 -0.12 -0.55 8.46 8.22 3hr7B1 SER 12 HA 0.05 0.20 0.55 -0.75 4.49 4.53 3hr7B1 SER 12 HB2 0.07 0.08 0.06 -0.04 3.95 4.12 3hr7B1 SER 12 HB3 0.15 -0.04 0.05 -0.04 3.93 4.05 3hr7B1 GLY 13 H 0.04 -0.09 -0.25 -0.55 8.43 7.59 3hr7B1 GLY 13 HA2 0.02 -0.00 0.25 -0.51 4.01 3.77 3hr7B1 GLY 13 HA3 0.02 0.30 0.77 -0.51 4.01 4.59 3hr7B1 LYS 14 H 0.05 0.05 -0.01 -0.55 8.42 7.96 3hr7B1 LYS 14 HA 0.05 0.16 0.25 -0.75 4.32 4.03 3hr7B1 LYS 14 HB2 0.06 -0.10 0.07 -0.04 1.87 1.86 3hr7B1 LYS 14 HB3 0.07 0.06 -0.02 -0.04 1.79 1.85 3hr7B1 LYS 14 HG2 0.09 0.10 -0.21 -0.04 1.46 1.41 3hr7B1 LYS 14 HG3 0.08 -0.06 -0.11 -0.04 1.46 1.32 3hr7B1 LYS 14 HD2 0.09 0.08 -0.08 -0.04 1.69 1.73 3hr7B1 LYS 14 HD3 0.08 -0.06 -0.49 -0.04 1.68 1.18 3hr7B1 LYS 14 HE2 0.08 0.09 -0.34 -0.04 2.99 2.78 3hr7B1 LYS 14 HE3 0.08 -0.14 -0.06 -0.04 2.99 2.83 3hr7B1 SER 15 H 0.04 0.02 -0.14 -0.55 8.46 7.84 3hr7B1 SER 15 HA 0.03 0.11 0.38 -0.75 4.49 4.26 3hr7B1 SER 15 HB2 0.03 -0.05 0.05 -0.04 3.95 3.94 3hr7B1 SER 15 HB3 0.02 0.11 -0.05 -0.04 3.93 3.98 3hr7B1 SER 16 H 0.02 0.04 -0.21 -0.55 8.46 7.76 3hr7B1 SER 16 HA 0.01 0.12 0.43 -0.75 4.49 4.29 3hr7B1 SER 16 HB2 0.01 0.04 0.09 -0.04 3.95 4.04 3hr7B1 SER 16 HB3 0.00 0.04 0.02 -0.04 3.93 3.96 3hr7B1 LEU 17 H 0.01 0.55 -0.09 -0.55 8.37 8.29 3hr7B1 LEU 17 HA -0.01 0.02 0.45 -0.75 4.35 4.05 3hr7B1 LEU 17 HB2 0.00 -0.02 0.03 -0.04 1.64 1.61 3hr7B1 LEU 17 HB3 0.01 0.04 0.04 -0.04 1.64 1.69 3hr7B1 LEU 17 HG -0.04 0.04 -0.29 -0.04 1.64 1.31 3hr7B1 LEU 17 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 3hr7B1 LEU 17 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.67 3hr7B1 ALA 18 H 0.01 0.65 -0.11 -0.55 8.40 8.40 3hr7B1 ALA 18 HA -0.01 0.05 0.37 -0.75 4.34 3.99 3hr7B1 ALA 18 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 3hr7B1 GLN 19 H 0.00 0.41 -0.30 -0.55 8.47 8.04 3hr7B1 GLN 19 HA 0.00 0.05 0.39 -0.75 4.36 4.05 3hr7B1 GLN 19 HB2 0.01 0.02 0.12 -0.04 2.15 2.25 3hr7B1 GLN 19 HB3 0.00 0.08 0.14 -0.04 2.02 2.20 3hr7B1 GLN 19 HG2 -0.00 0.00 -0.09 -0.04 2.40 2.27 3hr7B1 GLN 19 HG3 0.00 -0.00 0.04 -0.04 2.39 2.39 3hr7B1 GLN 19 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.90 3hr7B1 GLN 19 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 3hr7B1 GLU 20 H -0.01 0.43 -0.12 -0.55 8.60 8.36 3hr7B1 GLU 20 HA -0.01 0.03 0.42 -0.75 4.29 3.97 3hr7B1 GLU 20 HB2 -0.02 0.07 0.17 -0.04 2.09 2.28 3hr7B1 GLU 20 HB3 -0.02 -0.02 -0.03 -0.04 1.99 1.88 3hr7B1 GLU 20 HG2 -0.01 0.08 0.03 -0.04 2.34 2.40 3hr7B1 GLU 20 HG3 -0.01 -0.10 -0.04 -0.04 2.34 2.14 3hr7B1 LEU 21 H -0.03 0.63 -0.10 -0.55 8.37 8.33 3hr7B1 LEU 21 HA -0.05 0.02 0.45 -0.75 4.35 4.03 3hr7B1 LEU 21 HB2 -0.04 0.05 0.09 -0.04 1.64 1.69 3hr7B1 LEU 21 HB3 -0.05 0.04 -0.17 -0.04 1.64 1.42 3hr7B1 LEU 21 HG -0.09 -0.05 -0.03 -0.04 1.64 1.42 3hr7B1 LEU 21 HD13 -0.17 -0.01 -0.14 -0.04 0.93 0.57 3hr7B1 LEU 21 HD23 -0.12 0.01 -0.06 -0.04 0.89 0.67 3hr7B1 GLY 22 H -0.02 0.56 -0.15 -0.55 8.43 8.27 3hr7B1 GLY 22 HA2 -0.02 0.01 0.39 -0.51 4.01 3.88 3hr7B1 GLY 22 HA3 -0.01 0.07 0.27 -0.51 4.01 3.83 3hr7B1 LEU 23 H -0.01 0.48 -0.16 -0.55 8.37 8.13 3hr7B1 LEU 23 HA -0.01 0.04 0.45 -0.75 4.35 4.07 3hr7B1 LEU 23 HB2 -0.01 0.07 0.17 -0.04 1.64 1.82 3hr7B1 LEU 23 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.57 3hr7B1 LEU 23 HG -0.01 0.18 0.07 -0.04 1.64 1.84 3hr7B1 LEU 23 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.81 3hr7B1 LEU 23 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 3hr7B1 ALA 24 H -0.02 0.46 -0.13 -0.55 8.40 8.17 3hr7B1 ALA 24 HA -0.02 0.00 0.31 -0.75 4.34 3.87 3hr7B1 ALA 24 HB3 -0.03 -0.02 0.09 -0.04 1.41 1.41 3hr7B1 LEU 25 H -0.02 0.50 -0.21 -0.55 8.37 8.09 3hr7B1 LEU 25 HA -0.02 0.12 0.65 -0.75 4.35 4.35 3hr7B1 LEU 25 HB2 -0.02 0.04 -0.01 -0.04 1.64 1.61 3hr7B1 LEU 25 HB3 -0.01 -0.00 0.06 -0.04 1.64 1.64 3hr7B1 LEU 25 HG -0.03 -0.07 -0.08 -0.04 1.64 1.42 3hr7B1 LEU 25 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.75 3hr7B1 LEU 25 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 3hr7B1 LYS 26 H -0.02 0.24 -0.43 -0.55 8.42 7.66 3hr7B1 LYS 26 HA -0.02 0.04 0.32 -0.75 4.32 3.91 3hr7B1 LYS 26 HB2 -0.02 0.11 0.07 -0.04 1.87 1.99 3hr7B1 LYS 26 HB3 -0.02 -0.10 0.16 -0.04 1.79 1.80 3hr7B1 LYS 26 HG2 -0.01 0.06 0.02 -0.04 1.46 1.48 3hr7B1 LYS 26 HG3 -0.01 0.05 -0.30 -0.04 1.46 1.15 3hr7B1 LYS 26 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 3hr7B1 LYS 26 HD3 -0.01 -0.07 0.01 -0.04 1.68 1.57 3hr7B1 LYS 26 HE2 -0.01 0.07 -0.02 -0.04 2.99 2.98 3hr7B1 LYS 26 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.86 3hr7B1 LEU 27 H -0.03 0.37 0.05 -0.55 8.37 8.22 3hr7B1 LEU 27 HA -0.07 0.18 0.88 -0.75 4.35 4.57 3hr7B1 LEU 27 HB2 -0.03 -0.12 -0.06 -0.04 1.64 1.38 3hr7B1 LEU 27 HB3 -0.07 0.07 0.06 -0.04 1.64 1.66 3hr7B1 LEU 27 HG -0.02 0.07 -0.38 -0.04 1.64 1.28 3hr7B1 LEU 27 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.69 3hr7B1 LEU 27 HD23 -0.03 0.08 -0.07 -0.04 0.89 0.83 3hr7B1 GLU 28 H -0.23 0.21 0.18 -0.55 8.60 8.22 3hr7B1 GLU 28 HA -0.05 0.07 0.60 -0.75 4.29 4.16 3hr7B1 GLU 28 HB2 -0.48 0.05 0.07 -0.04 2.09 1.68 3hr7B1 GLU 28 HB3 0.00 -0.01 0.05 -0.04 1.99 1.99 3hr7B1 GLU 28 HG2 -0.13 0.04 0.04 -0.04 2.34 2.24 3hr7B1 GLU 28 HG3 -0.06 0.01 0.02 -0.04 2.34 2.27 3hr7B1 VAL 29 H 0.02 0.18 0.22 -0.55 8.24 8.11 3hr7B1 VAL 29 HA 0.05 0.35 0.99 -0.75 4.13 4.76 3hr7B1 VAL 29 HB 0.02 -0.07 0.04 -0.04 2.12 2.08 3hr7B1 VAL 29 HG13 0.03 -0.03 -0.17 -0.04 0.97 0.76 3hr7B1 VAL 29 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 3hr7B1 LEU 30 H 0.05 0.72 0.44 -0.55 8.37 9.04 3hr7B1 LEU 30 HA 0.03 0.14 0.89 -0.75 4.35 4.66 3hr7B1 LEU 30 HB2 -0.02 0.04 0.01 -0.04 1.64 1.63 3hr7B1 LEU 30 HB3 -0.02 -0.06 -0.02 -0.04 1.64 1.50 3hr7B1 LEU 30 HG 0.17 0.00 -0.41 -0.04 1.64 1.35 3hr7B1 LEU 30 HD13 -0.23 0.02 -0.10 -0.04 0.93 0.58 3hr7B1 LEU 30 HD23 0.03 0.04 0.00 -0.04 0.89 0.92 3hr7B1 ASP 31 H 0.02 0.24 0.15 -0.55 8.40 8.26 3hr7B1 ASP 31 HA 0.04 0.35 1.02 -0.75 4.63 5.28 3hr7B1 ASP 31 HB2 0.04 0.10 -0.02 -0.04 2.71 2.78 3hr7B1 ASP 31 HB3 0.03 -0.03 0.13 -0.04 2.70 2.79 3hr7B1 THR 32 H 0.04 0.74 0.30 -0.55 8.28 8.81 3hr7B1 THR 32 HA 0.00 0.15 0.24 -0.75 4.39 4.03 3hr7B1 THR 32 HB 0.01 0.03 0.04 -0.04 4.32 4.36 3hr7B1 THR 32 HG23 -0.01 0.07 -0.05 -0.04 1.22 1.19 3hr7B1 ASP 33 H 0.10 0.09 -0.04 -0.55 8.40 8.00 3hr7B1 ASP 33 HA 0.20 0.13 0.57 -0.75 4.63 4.78 3hr7B1 ASP 33 HB2 0.11 -0.01 0.05 -0.04 2.71 2.82 3hr7B1 ASP 33 HB3 0.14 0.01 -0.02 -0.04 2.70 2.79 3hr7B1 MET 34 H 0.06 0.07 -0.27 -0.55 8.47 7.78 3hr7B1 MET 34 HA 0.05 0.03 0.45 -0.75 4.52 4.29 3hr7B1 MET 34 HB2 0.03 -0.00 0.11 -0.04 2.15 2.25 3hr7B1 MET 34 HB3 0.02 0.10 -0.03 -0.04 2.03 2.09 3hr7B1 MET 34 HG2 0.03 0.05 0.03 -0.04 2.63 2.69 3hr7B1 MET 34 HG3 0.04 -0.12 -0.01 -0.04 2.56 2.43 3hr7B1 MET 34 HE3 0.02 0.03 -0.01 -0.04 2.10 2.09 3hr7B1 ILE 35 H 0.02 0.47 -0.11 -0.55 8.25 8.08 3hr7B1 ILE 35 HA -0.01 0.07 0.42 -0.75 4.18 3.90 3hr7B1 ILE 35 HB -0.02 0.05 0.17 -0.04 1.89 2.05 3hr7B1 ILE 35 HG12 -0.02 0.03 0.03 -0.04 1.49 1.49 3hr7B1 ILE 35 HG13 -0.01 -0.02 0.08 -0.04 1.21 1.22 3hr7B1 ILE 35 HG23 -0.05 0.01 -0.11 -0.04 0.93 0.74 3hr7B1 ILE 35 HD13 -0.04 -0.00 -0.09 -0.04 0.88 0.70 3hr7B1 ILE 36 H 0.01 0.46 -0.09 -0.55 8.25 8.08 3hr7B1 ILE 36 HA -0.09 0.07 0.37 -0.75 4.18 3.77 3hr7B1 ILE 36 HB 0.10 -0.01 0.17 -0.04 1.89 2.12 3hr7B1 ILE 36 HG12 -0.10 0.03 -0.09 -0.04 1.49 1.30 3hr7B1 ILE 36 HG13 -0.05 0.10 0.10 -0.04 1.21 1.32 3hr7B1 ILE 36 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.78 3hr7B1 ILE 36 HD13 -0.25 -0.04 -0.07 -0.04 0.88 0.49 3hr7B1 SER 37 H 0.06 0.55 -0.09 -0.55 8.46 8.43 3hr7B1 SER 37 HA 0.05 0.15 0.38 -0.75 4.49 4.31 3hr7B1 SER 37 HB2 0.09 -0.14 0.12 -0.04 3.95 3.98 3hr7B1 SER 37 HB3 0.04 0.06 0.14 -0.04 3.93 4.13 3hr7B1 GLU 38 H 0.00 0.55 -0.17 -0.55 8.60 8.43 3hr7B1 GLU 38 HA -0.01 -0.01 0.35 -0.75 4.29 3.87 3hr7B1 GLU 38 HB2 -0.00 -0.03 0.12 -0.04 2.09 2.14 3hr7B1 GLU 38 HB3 -0.02 0.10 0.13 -0.04 1.99 2.16 3hr7B1 GLU 38 HG2 -0.02 0.05 -0.15 -0.04 2.34 2.18 3hr7B1 GLU 38 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.27 3hr7B1 ARG 39 H -0.06 0.45 -0.19 -0.55 8.46 8.10 3hr7B1 ARG 39 HA -0.07 0.04 0.46 -0.75 4.34 4.03 3hr7B1 ARG 39 HB2 -0.15 0.04 0.20 -0.04 1.90 1.95 3hr7B1 ARG 39 HB3 -0.15 -0.04 -0.01 -0.04 1.80 1.56 3hr7B1 ARG 39 HG2 -0.07 -0.03 0.02 -0.04 1.67 1.55 3hr7B1 ARG 39 HG3 -0.07 0.13 0.06 -0.04 1.67 1.75 3hr7B1 ARG 39 HD2 -0.11 -0.05 -0.07 -0.04 3.22 2.96 3hr7B1 ARG 39 HD3 -0.10 -0.02 -0.02 -0.04 3.22 3.04 3hr7B1 VAL 40 H -0.13 0.56 0.05 -0.55 8.24 8.17 3hr7B1 VAL 40 HA -0.16 0.05 0.39 -0.75 4.13 3.66 3hr7B1 VAL 40 HB -0.07 -0.02 0.07 -0.04 2.12 2.06 3hr7B1 VAL 40 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.79 3hr7B1 VAL 40 HG23 -0.56 0.02 0.04 -0.04 0.95 0.41 3hr7B1 GLY 41 H -0.04 0.62 -0.18 -0.55 8.43 8.29 3hr7B1 GLY 41 HA2 -0.01 0.02 0.25 -0.51 4.01 3.76 3hr7B1 GLY 41 HA3 -0.01 0.08 0.50 -0.51 4.01 4.07 3hr7B1 LEU 42 H 0.01 0.24 -0.03 -0.55 8.37 8.05 3hr7B1 LEU 42 HA 0.03 0.12 0.73 -0.75 4.35 4.46 3hr7B1 LEU 42 HB2 0.05 -0.04 -0.10 -0.04 1.64 1.51 3hr7B1 LEU 42 HB3 0.05 -0.11 -0.10 -0.04 1.64 1.43 3hr7B1 LEU 42 HG 0.02 0.16 -0.44 -0.04 1.64 1.33 3hr7B1 LEU 42 HD13 0.06 -0.01 -0.16 -0.04 0.93 0.77 3hr7B1 LEU 42 HD23 0.03 0.03 -0.00 -0.04 0.89 0.90 3hr7B1 SER 43 H 0.03 0.14 0.09 -0.55 8.46 8.18 3hr7B1 SER 43 HA 0.05 0.14 0.53 -0.75 4.49 4.46 3hr7B1 SER 43 HB2 0.04 -0.02 0.15 -0.04 3.95 4.08 3hr7B1 SER 43 HB3 0.03 0.16 0.13 -0.04 3.93 4.21 3hr7B1 VAL 44 H 0.06 0.16 0.15 -0.55 8.24 8.07 3hr7B1 VAL 44 HA 0.01 0.16 0.49 -0.75 4.13 4.04 3hr7B1 VAL 44 HB 0.04 -0.05 0.14 -0.04 2.12 2.21 3hr7B1 VAL 44 HG13 -0.24 0.02 -0.12 -0.04 0.97 0.59 3hr7B1 VAL 44 HG23 0.15 0.02 0.09 -0.04 0.95 1.17 3hr7B1 ARG 45 H 0.05 0.10 -0.08 -0.55 8.46 7.99 3hr7B1 ARG 45 HA 0.13 0.08 0.40 -0.75 4.34 4.20 3hr7B1 ARG 45 HB2 0.04 0.02 0.09 -0.04 1.90 2.01 3hr7B1 ARG 45 HB3 0.04 -0.03 0.05 -0.04 1.80 1.82 3hr7B1 ARG 45 HG2 0.04 0.03 -0.24 -0.04 1.67 1.46 3hr7B1 ARG 45 HG3 0.03 0.01 0.01 -0.04 1.67 1.68 3hr7B1 ARG 45 HD2 0.02 0.05 -0.04 -0.04 3.22 3.21 3hr7B1 ARG 45 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 3hr7B1 GLU 46 H 0.05 -0.00 -0.43 -0.55 8.60 7.67 3hr7B1 GLU 46 HA 0.05 0.08 0.35 -0.75 4.29 4.02 3hr7B1 GLU 46 HB2 0.04 0.00 0.07 -0.04 2.09 2.17 3hr7B1 GLU 46 HB3 0.04 0.09 0.03 -0.04 1.99 2.12 3hr7B1 GLU 46 HG2 0.03 0.08 0.01 -0.04 2.34 2.42 3hr7B1 GLU 46 HG3 0.04 -0.12 0.00 -0.04 2.34 2.21 3hr7B1 ILE 47 H 0.05 0.48 -0.24 -0.55 8.25 7.98 3hr7B1 ILE 47 HA 0.08 0.06 0.45 -0.75 4.18 4.02 3hr7B1 ILE 47 HB 0.00 0.03 0.11 -0.04 1.89 1.99 3hr7B1 ILE 47 HG12 0.17 0.02 -0.08 -0.04 1.49 1.56 3hr7B1 ILE 47 HG13 0.10 0.14 -0.14 -0.04 1.21 1.27 3hr7B1 ILE 47 HG23 0.23 -0.00 -0.14 -0.04 0.93 0.97 3hr7B1 ILE 47 HD13 0.29 -0.02 -0.12 -0.04 0.88 0.99 3hr7B1 PHE 48 H 0.03 0.52 -0.09 -0.55 8.34 8.24 3hr7B1 PHE 48 HA -0.00 -0.04 0.27 -0.75 4.62 4.10 3hr7B1 PHE 48 HB2 -0.07 0.11 0.14 -0.04 3.15 3.28 3hr7B1 PHE 48 HB3 -0.04 -0.00 -0.05 -0.04 3.06 2.93 3hr7B1 PHE 48 HD2 -0.15 -0.01 -0.10 -0.04 7.28 6.98 3hr7B1 PHE 48 HE2 -0.32 -0.04 -0.02 -0.04 7.38 6.95 3hr7B1 PHE 48 HZ -0.13 0.02 -0.04 -0.04 7.32 7.13 3hr7B1 GLU 49 H 0.13 0.46 -0.20 -0.55 8.60 8.45 3hr7B1 GLU 49 HA 0.08 0.04 0.43 -0.75 4.29 4.08 3hr7B1 GLU 49 HB2 0.06 0.03 0.11 -0.04 2.09 2.25 3hr7B1 GLU 49 HB3 0.05 0.01 -0.04 -0.04 1.99 1.96 3hr7B1 GLU 49 HG2 0.07 -0.04 0.01 -0.04 2.34 2.34 3hr7B1 GLU 49 HG3 0.04 -0.05 -0.04 -0.04 2.34 2.25 3hr7B1 GLU 50 H 0.06 0.44 -0.10 -0.55 8.60 8.45 3hr7B1 GLU 50 HA 0.04 0.16 0.77 -0.75 4.29 4.51 3hr7B1 GLU 50 HB2 0.05 0.01 0.07 -0.04 2.09 2.18 3hr7B1 GLU 50 HB3 0.04 -0.02 0.05 -0.04 1.99 2.02 3hr7B1 GLU 50 HG2 0.04 0.07 0.08 -0.04 2.34 2.49 3hr7B1 GLU 50 HG3 0.04 -0.04 0.00 -0.04 2.34 2.30 3hr7B1 LEU 51 H 0.05 0.49 0.13 -0.55 8.37 8.49 3hr7B1 LEU 51 HA 0.03 0.20 0.94 -0.75 4.35 4.78 3hr7B1 LEU 51 HB2 0.06 0.03 0.06 -0.04 1.64 1.76 3hr7B1 LEU 51 HB3 0.03 -0.08 0.09 -0.04 1.64 1.65 3hr7B1 LEU 51 HG 0.08 -0.07 -0.16 -0.04 1.64 1.45 3hr7B1 LEU 51 HD13 0.22 -0.01 -0.04 -0.04 0.93 1.06 3hr7B1 LEU 51 HD23 0.06 0.05 -0.08 -0.04 0.89 0.88 3hr7B1 GLY 52 H 0.04 0.28 0.02 -0.55 8.43 8.22 3hr7B1 GLY 52 HA2 0.10 0.22 0.43 -0.51 4.01 4.24 3hr7B1 GLY 52 HA3 0.03 0.07 0.48 -0.51 4.01 4.09 3hr7B1 GLU 53 H 0.14 0.21 0.19 -0.55 8.60 8.59 3hr7B1 GLU 53 HA 0.07 0.06 0.33 -0.75 4.29 3.99 3hr7B1 GLU 53 HB2 0.30 0.02 0.02 -0.04 2.09 2.39 3hr7B1 GLU 53 HB3 0.43 0.03 0.11 -0.04 1.99 2.52 3hr7B1 GLU 53 HG2 0.08 -0.07 0.06 -0.04 2.34 2.37 3hr7B1 GLU 53 HG3 0.09 0.06 -0.01 -0.04 2.34 2.44 3hr7B1 ASP 54 H 0.02 0.14 -0.06 -0.55 8.40 7.95 3hr7B1 ASP 54 HA -0.02 0.07 0.41 -0.75 4.63 4.34 3hr7B1 ASP 54 HB2 -0.03 0.04 0.09 -0.04 2.71 2.77 3hr7B1 ASP 54 HB3 -0.04 0.06 0.01 -0.04 2.70 2.69 3hr7B1 ASN 55 H -0.11 0.22 -0.29 -0.55 8.53 7.80 3hr7B1 ASN 55 HA -0.38 0.07 0.43 -0.75 4.76 4.13 3hr7B1 ASN 55 HB2 -0.18 0.20 -0.06 -0.04 2.88 2.80 3hr7B1 ASN 55 HB3 -0.52 -0.03 -0.08 -0.04 2.79 2.12 3hr7B1 ASN 55 HD21 -0.03 -0.06 0.07 -0.04 7.03 6.97 3hr7B1 ASN 55 HD22 -0.03 0.38 0.20 -0.04 7.74 8.24 3hr7B1 PHE 56 H -0.19 0.50 -0.15 -0.55 8.34 7.95 3hr7B1 PHE 56 HA -0.35 0.04 0.42 -0.75 4.62 3.98 3hr7B1 PHE 56 HB2 -0.66 0.03 -0.04 -0.04 3.15 2.45 3hr7B1 PHE 56 HB3 -0.61 0.05 0.06 -0.04 3.06 2.52 3hr7B1 PHE 56 HD2 -0.07 0.05 -0.11 -0.04 7.28 7.11 3hr7B1 PHE 56 HE2 0.09 0.00 -0.04 -0.04 7.38 7.39 3hr7B1 PHE 56 HZ 0.09 -0.09 -0.00 -0.04 7.32 7.27 3hr7B1 ARG 57 H -0.04 0.68 -0.18 -0.55 8.46 8.36 3hr7B1 ARG 57 HA 0.02 -0.02 0.36 -0.75 4.34 3.95 3hr7B1 ARG 57 HB2 0.01 0.11 0.11 -0.04 1.90 2.09 3hr7B1 ARG 57 HB3 0.07 -0.04 0.02 -0.04 1.80 1.82 3hr7B1 ARG 57 HG2 0.20 0.11 0.06 -0.04 1.67 2.00 3hr7B1 ARG 57 HG3 0.06 -0.02 -0.03 -0.04 1.67 1.63 3hr7B1 ARG 57 HD2 -0.07 0.03 -0.06 -0.04 3.22 3.08 3hr7B1 ARG 57 HD3 0.27 -0.06 -0.09 -0.04 3.22 3.30 3hr7B1 MET 58 H -0.24 0.47 -0.27 -0.55 8.47 7.89 3hr7B1 MET 58 HA -0.07 -0.00 0.52 -0.75 4.52 4.22 3hr7B1 MET 58 HB2 -0.14 0.05 0.13 -0.04 2.15 2.14 3hr7B1 MET 58 HB3 -0.37 0.14 0.21 -0.04 2.03 1.97 3hr7B1 MET 58 HG2 -0.03 -0.02 -0.17 -0.04 2.63 2.37 3hr7B1 MET 58 HG3 -0.05 -0.03 0.03 -0.04 2.56 2.47 3hr7B1 MET 58 HE3 -0.10 -0.01 -0.01 -0.04 2.10 1.94 3hr7B1 PHE 59 H -0.55 0.57 -0.07 -0.55 8.34 7.75 3hr7B1 PHE 59 HA -0.13 0.05 0.38 -0.75 4.62 4.16 3hr7B1 PHE 59 HB2 -0.41 0.09 0.13 -0.04 3.15 2.92 3hr7B1 PHE 59 HB3 -0.20 -0.05 0.01 -0.04 3.06 2.79 3hr7B1 PHE 59 HD2 -0.11 -0.06 -0.02 -0.04 7.28 7.05 3hr7B1 PHE 59 HE2 -0.02 -0.03 -0.07 -0.04 7.38 7.22 3hr7B1 PHE 59 HZ -0.02 0.01 -0.06 -0.04 7.32 7.21 3hr7B1 GLU 60 H -0.29 0.54 -0.19 -0.55 8.60 8.12 3hr7B1 GLU 60 HA -0.18 -0.01 0.46 -0.75 4.29 3.81 3hr7B1 GLU 60 HB2 -0.52 0.03 0.07 -0.04 2.09 1.63 3hr7B1 GLU 60 HB3 -0.06 0.10 0.13 -0.04 1.99 2.12 3hr7B1 GLU 60 HG2 -0.12 0.05 -0.12 -0.04 2.34 2.11 3hr7B1 GLU 60 HG3 -0.06 -0.08 0.00 -0.04 2.34 2.16 3hr7B1 LYS 61 H -0.20 0.75 -0.04 -0.55 8.42 8.37 3hr7B1 LYS 61 HA -0.53 -0.03 0.41 -0.75 4.32 3.41 3hr7B1 LYS 61 HB2 -0.06 0.04 0.14 -0.04 1.87 1.95 3hr7B1 LYS 61 HB3 -0.08 0.09 0.16 -0.04 1.79 1.92 3hr7B1 LYS 61 HG2 -0.05 0.04 -0.08 -0.04 1.46 1.33 3hr7B1 LYS 61 HG3 -0.11 -0.07 0.04 -0.04 1.46 1.29 3hr7B1 LYS 61 HD2 0.05 0.04 0.00 -0.04 1.69 1.73 3hr7B1 LYS 61 HD3 0.03 -0.00 0.01 -0.04 1.68 1.67 3hr7B1 LYS 61 HE2 0.32 -0.12 0.04 -0.04 2.99 3.19 3hr7B1 LYS 61 HE3 0.56 0.07 0.00 -0.04 2.99 3.57 3hr7B1 ASN 62 H -0.08 0.59 -0.15 -0.55 8.53 8.34 3hr7B1 ASN 62 HA -0.05 0.01 0.42 -0.75 4.76 4.39 3hr7B1 ASN 62 HB2 -0.00 0.13 0.17 -0.04 2.88 3.14 3hr7B1 ASN 62 HB3 -0.02 -0.03 -0.02 -0.04 2.79 2.68 3hr7B1 ASN 62 HD21 0.02 -0.06 -0.04 -0.04 7.03 6.92 3hr7B1 ASN 62 HD22 0.07 -0.03 -0.06 -0.04 7.74 7.69 3hr7B1 LEU 63 H -0.08 0.50 -0.17 -0.55 8.37 8.07 3hr7B1 LEU 63 HA -0.06 0.02 0.43 -0.75 4.35 3.98 3hr7B1 LEU 63 HB2 -0.07 0.05 0.11 -0.04 1.64 1.68 3hr7B1 LEU 63 HB3 -0.09 0.08 0.16 -0.04 1.64 1.74 3hr7B1 LEU 63 HG -0.07 0.01 -0.19 -0.04 1.64 1.35 3hr7B1 LEU 63 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 3hr7B1 LEU 63 HD23 -0.05 -0.05 0.01 -0.04 0.89 0.76 3hr7B1 ILE 64 H -0.13 0.50 -0.19 -0.55 8.25 7.89 3hr7B1 ILE 64 HA -0.06 0.00 0.39 -0.75 4.18 3.75 3hr7B1 ILE 64 HB -0.15 0.12 0.11 -0.04 1.89 1.93 3hr7B1 ILE 64 HG12 -0.07 -0.03 -0.03 -0.04 1.49 1.32 3hr7B1 ILE 64 HG13 -0.15 0.12 0.04 -0.04 1.21 1.18 3hr7B1 ILE 64 HG23 -0.04 -0.01 -0.28 -0.04 0.93 0.56 3hr7B1 ILE 64 HD13 -0.24 -0.05 -0.11 -0.04 0.88 0.44 3hr7B1 ASP 65 H -0.07 0.44 -0.12 -0.55 8.40 8.10 3hr7B1 ASP 65 HA -0.02 0.06 0.50 -0.75 4.63 4.41 3hr7B1 ASP 65 HB2 -0.04 0.13 0.16 -0.04 2.71 2.92 3hr7B1 ASP 65 HB3 -0.02 -0.03 0.02 -0.04 2.70 2.62 3hr7B1 GLU 66 H -0.04 0.43 -0.19 -0.55 8.60 8.25 3hr7B1 GLU 66 HA -0.02 0.05 0.48 -0.75 4.29 4.03 3hr7B1 GLU 66 HB2 -0.04 -0.01 0.08 -0.04 2.09 2.09 3hr7B1 GLU 66 HB3 -0.05 0.06 0.15 -0.04 1.99 2.11 3hr7B1 GLU 66 HG2 -0.04 0.02 -0.22 -0.04 2.34 2.05 3hr7B1 GLU 66 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.26 3hr7B1 LEU 67 H -0.05 0.62 -0.04 -0.55 8.37 8.35 3hr7B1 LEU 67 HA -0.08 0.03 0.55 -0.75 4.35 4.09 3hr7B1 LEU 67 HB2 -0.08 0.06 0.10 -0.04 1.64 1.68 3hr7B1 LEU 67 HB3 -0.21 -0.01 0.04 -0.04 1.64 1.42 3hr7B1 LEU 67 HG -0.09 0.15 0.05 -0.04 1.64 1.71 3hr7B1 LEU 67 HD13 -0.09 -0.05 -0.11 -0.04 0.93 0.63 3hr7B1 LEU 67 HD23 -0.16 -0.02 -0.05 -0.04 0.89 0.62 3hr7B1 LYS 68 H 0.01 0.43 -0.22 -0.55 8.42 8.09 3hr7B1 LYS 68 HA 0.13 0.13 0.46 -0.75 4.32 4.29 3hr7B1 LYS 68 HB2 0.01 0.12 0.11 -0.04 1.87 2.07 3hr7B1 LYS 68 HB3 0.02 -0.05 0.02 -0.04 1.79 1.75 3hr7B1 LYS 68 HG2 0.05 0.09 0.04 -0.04 1.46 1.60 3hr7B1 LYS 68 HG3 0.02 0.12 0.02 -0.04 1.46 1.58 3hr7B1 LYS 68 HD2 -0.00 -0.08 -0.04 -0.04 1.69 1.53 3hr7B1 LYS 68 HD3 0.01 0.02 -0.07 -0.04 1.68 1.60 3hr7B1 LYS 68 HE2 0.01 -0.01 -0.32 -0.04 2.99 2.63 3hr7B1 LYS 68 HE3 -0.01 -0.14 -0.15 -0.04 2.99 2.65 3hr7B1 THR 69 H 0.02 0.24 -0.61 -0.55 8.28 7.39 3hr7B1 THR 69 HA 0.02 0.07 0.44 -0.75 4.39 4.16 3hr7B1 THR 69 HB 0.00 -0.11 0.10 -0.04 4.32 4.28 3hr7B1 THR 69 HG23 -0.00 0.03 0.04 -0.04 1.22 1.24 3hr7B1 LEU 70 H 0.08 0.45 -0.35 -0.55 8.37 8.00 3hr7B1 LEU 70 HA 0.05 -0.08 0.77 -0.75 4.35 4.33 3hr7B1 LEU 70 HB2 0.18 0.17 0.15 -0.04 1.64 2.10 3hr7B1 LEU 70 HB3 0.07 -0.04 0.04 -0.04 1.64 1.68 3hr7B1 LEU 70 HG -0.07 0.07 0.10 -0.04 1.64 1.71 3hr7B1 LEU 70 HD13 -0.50 -0.03 0.00 -0.04 0.93 0.36 3hr7B1 LEU 70 HD23 -0.04 -0.03 -0.01 -0.04 0.89 0.77 3hr7B1 LYS 71 H 0.05 0.06 0.13 -0.55 8.42 8.11 3hr7B1 LYS 71 HA -0.01 0.15 0.53 -0.75 4.32 4.23 3hr7B1 LYS 71 HB2 0.02 -0.01 -0.01 -0.04 1.87 1.83 3hr7B1 LYS 71 HB3 0.01 0.01 0.09 -0.04 1.79 1.85 3hr7B1 LYS 71 HG2 0.03 -0.04 0.09 -0.04 1.46 1.50 3hr7B1 LYS 71 HG3 0.03 0.18 0.18 -0.04 1.46 1.80 3hr7B1 LYS 71 HD2 0.07 -0.02 0.28 -0.04 1.69 1.97 3hr7B1 LYS 71 HD3 0.08 -0.39 0.19 -0.04 1.68 1.53 3hr7B1 LYS 71 HE2 0.04 -0.01 0.07 -0.04 2.99 3.05 3hr7B1 LYS 71 HE3 0.04 0.03 0.09 -0.04 2.99 3.11 3hr7B1 THR 72 H 0.11 -0.06 -0.00 -0.55 8.28 7.78 3hr7B1 THR 72 HA 0.05 0.10 0.40 -0.75 4.39 4.19 3hr7B1 THR 72 HB 0.22 -0.07 0.07 -0.04 4.32 4.49 3hr7B1 THR 72 HG23 0.00 0.04 -0.05 -0.04 1.22 1.17 3hr7B1 PRO 73 HA 0.16 0.07 0.19 -0.51 4.44 4.36 3hr7B1 PRO 73 HB2 0.09 -0.03 -0.20 -0.04 2.28 2.10 3hr7B1 PRO 73 HB3 0.03 0.08 -0.43 -0.04 2.02 1.67 3hr7B1 PRO 73 HG2 0.02 -0.05 0.07 -0.04 2.03 2.03 3hr7B1 PRO 73 HG3 0.02 0.03 0.03 -0.04 2.03 2.06 3hr7B1 PRO 73 HD2 0.03 -0.05 0.23 -0.04 3.68 3.84 3hr7B1 PRO 73 HD3 0.01 0.29 0.21 -0.04 3.65 4.11 3hr7B1 HIS 74 H 0.92 0.18 0.20 -0.55 8.41 9.17 3hr7B1 HIS 74 HA 0.07 0.19 0.89 -0.75 4.63 5.03 3hr7B1 HIS 74 HB2 -0.18 -0.02 -0.03 -0.04 3.26 2.99 3hr7B1 HIS 74 HB3 -0.04 0.00 -0.16 -0.04 3.20 2.97 3hr7B1 HIS 74 HD2 -0.01 -0.09 -0.25 -0.04 6.97 6.57 3hr7B1 HIS 74 HE1 0.06 -0.07 -0.08 -0.04 7.75 7.62 3hr7B1 VAL 75 H 0.06 0.56 0.27 -0.55 8.24 8.58 3hr7B1 VAL 75 HA 0.09 0.23 0.93 -0.75 4.13 4.63 3hr7B1 VAL 75 HB 0.03 -0.03 0.14 -0.04 2.12 2.21 3hr7B1 VAL 75 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 3hr7B1 VAL 75 HG23 0.01 0.00 -0.13 -0.04 0.95 0.79 3hr7B1 ILE 76 H 0.08 0.74 0.34 -0.55 8.25 8.87 3hr7B1 ILE 76 HA 0.03 0.22 1.11 -0.75 4.18 4.78 3hr7B1 ILE 76 HB 0.03 -0.01 0.00 -0.04 1.89 1.87 3hr7B1 ILE 76 HG12 -0.11 -0.03 -0.26 -0.04 1.49 1.05 3hr7B1 ILE 76 HG13 -0.03 0.06 -0.60 -0.04 1.21 0.60 3hr7B1 ILE 76 HG23 -0.01 -0.03 -0.22 -0.04 0.93 0.62 3hr7B1 ILE 76 HD13 -0.38 0.02 -0.14 -0.04 0.88 0.34 3hr7B1 SER 77 H 0.04 0.62 0.43 -0.55 8.46 9.01 3hr7B1 SER 77 HA 0.07 0.21 1.01 -0.75 4.49 5.02 3hr7B1 SER 77 HB2 0.06 -0.10 0.00 -0.04 3.95 3.88 3hr7B1 SER 77 HB3 0.05 0.07 0.00 -0.04 3.93 4.01 3hr7B1 THR 78 H 0.09 0.35 0.28 -0.55 8.28 8.45 3hr7B1 THR 78 HA 0.08 -0.01 0.87 -0.75 4.39 4.58 3hr7B1 THR 78 HB 0.10 -0.06 0.06 -0.04 4.32 4.38 3hr7B1 THR 78 HG23 0.07 0.05 -0.26 -0.04 1.22 1.04 3hr7B1 GLY 79 H 0.14 0.12 0.16 -0.55 8.43 8.31 3hr7B1 GLY 79 HA2 0.13 0.06 0.63 -0.51 4.01 4.32 3hr7B1 GLY 79 HA3 0.19 0.05 0.37 -0.51 4.01 4.11 3hr7B1 GLY 80 H 0.12 0.05 0.23 -0.55 8.43 8.29 3hr7B1 GLY 80 HA2 0.14 0.19 0.57 -0.51 4.01 4.40 3hr7B1 GLY 80 HA3 0.11 -0.00 0.41 -0.51 4.01 4.02 3hr7B1 GLY 81 H 0.04 0.15 0.13 -0.55 8.43 8.21 3hr7B1 GLY 81 HA2 -0.04 0.03 0.38 -0.51 4.01 3.87 3hr7B1 GLY 81 HA3 0.09 0.25 0.80 -0.51 4.01 4.64 3hr7B1 ILE 82 H 0.11 0.47 -0.40 -0.55 8.25 7.88 3hr7B1 ILE 82 HA 0.21 0.06 0.19 -0.75 4.18 3.88 3hr7B1 ILE 82 HB 0.15 -0.06 0.06 -0.04 1.89 2.00 3hr7B1 ILE 82 HG12 0.13 0.06 -0.03 -0.04 1.49 1.60 3hr7B1 ILE 82 HG13 0.22 -0.02 0.03 -0.04 1.21 1.40 3hr7B1 ILE 82 HG23 0.09 0.02 -0.11 -0.04 0.93 0.89 3hr7B1 ILE 82 HD13 0.05 -0.01 -0.03 -0.04 0.88 0.86 3hr7B1 VAL 83 H -0.13 -0.05 -0.53 -0.55 8.24 6.98 3hr7B1 VAL 83 HA -0.06 0.16 0.23 -0.75 4.13 3.70 3hr7B1 VAL 83 HB -0.26 0.17 -0.01 -0.04 2.12 1.97 3hr7B1 VAL 83 HG13 -0.13 -0.00 -0.08 -0.04 0.97 0.72 3hr7B1 VAL 83 HG23 -0.72 -0.05 -0.21 -0.04 0.95 -0.07 3hr7B1 MET 84 H -0.17 0.41 -0.36 -0.55 8.47 7.80 3hr7B1 MET 84 HA -0.15 0.10 0.52 -0.75 4.52 4.23 3hr7B1 MET 84 HB2 -0.17 -0.03 0.09 -0.04 2.15 1.99 3hr7B1 MET 84 HB3 -0.16 -0.07 0.09 -0.04 2.03 1.85 3hr7B1 MET 84 HG2 -0.17 -0.05 0.03 -0.04 2.63 2.41 3hr7B1 MET 84 HG3 -0.42 0.07 -0.01 -0.04 2.56 2.15 3hr7B1 MET 84 HE3 -0.59 0.03 -0.44 -0.04 2.10 1.05 3hr7B1 HIS 85 H -0.06 0.40 -0.35 -0.55 8.41 7.86 3hr7B1 HIS 85 HA -0.03 0.04 0.55 -0.75 4.63 4.43 3hr7B1 HIS 85 HB2 -0.03 0.11 0.12 -0.04 3.26 3.43 3hr7B1 HIS 85 HB3 -0.03 -0.13 -0.02 -0.04 3.20 2.98 3hr7B1 HIS 85 HD2 -0.01 0.12 0.10 -0.04 6.97 7.14 3hr7B1 HIS 85 HE1 -0.05 0.17 0.05 -0.04 7.75 7.87 3hr7B1 GLU 86 H 0.04 0.16 0.20 -0.55 8.60 8.46 3hr7B1 GLU 86 HA -0.00 0.14 0.44 -0.75 4.29 4.12 3hr7B1 GLU 86 HB2 -0.00 0.03 0.14 -0.04 2.09 2.22 3hr7B1 GLU 86 HB3 0.01 -0.04 0.09 -0.04 1.99 2.02 3hr7B1 GLU 86 HG2 -0.00 0.02 -0.14 -0.04 2.34 2.17 3hr7B1 GLU 86 HG3 -0.01 0.03 0.10 -0.04 2.34 2.41 3hr7B1 ASN 87 H 0.04 0.02 -0.24 -0.55 8.53 7.81 3hr7B1 ASN 87 HA 0.00 0.18 0.55 -0.75 4.76 4.74 3hr7B1 ASN 87 HB2 -0.02 0.08 0.05 -0.04 2.88 2.96 3hr7B1 ASN 87 HB3 -0.01 -0.02 0.02 -0.04 2.79 2.74 3hr7B1 ASN 87 HD21 -0.14 0.17 0.11 -0.04 7.03 7.13 3hr7B1 ASN 87 HD22 -0.05 0.02 -0.02 -0.04 7.74 7.65 3hr7B1 LEU 88 H 0.04 0.43 -0.48 -0.55 8.37 7.82 3hr7B1 LEU 88 HA 0.01 0.02 0.25 -0.75 4.35 3.89 3hr7B1 LEU 88 HB2 0.08 -0.01 0.07 -0.04 1.64 1.74 3hr7B1 LEU 88 HB3 0.02 0.11 0.07 -0.04 1.64 1.79 3hr7B1 LEU 88 HG 0.05 -0.06 -0.25 -0.04 1.64 1.33 3hr7B1 LEU 88 HD13 0.02 0.01 -0.24 -0.04 0.93 0.67 3hr7B1 LEU 88 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.79 3hr7B1 LYS 89 H -0.00 0.21 -0.08 -0.55 8.42 7.99 3hr7B1 LYS 89 HA -0.01 0.08 0.27 -0.75 4.32 3.91 3hr7B1 LYS 89 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.87 3hr7B1 LYS 89 HB3 -0.03 0.04 0.01 -0.04 1.79 1.76 3hr7B1 LYS 89 HG2 -0.04 0.09 0.07 -0.04 1.46 1.54 3hr7B1 LYS 89 HG3 -0.03 -0.03 0.07 -0.04 1.46 1.42 3hr7B1 LYS 89 HD2 -0.06 0.00 -0.02 -0.04 1.69 1.58 3hr7B1 LYS 89 HD3 -0.06 0.10 0.05 -0.04 1.68 1.73 3hr7B1 LYS 89 HE2 -0.03 -0.01 0.03 -0.04 2.99 2.93 3hr7B1 LYS 89 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.89 3hr7B1 GLY 90 H -0.00 0.09 -0.37 -0.55 8.43 7.60 3hr7B1 GLY 90 HA2 0.00 0.08 0.47 -0.51 4.01 4.05 3hr7B1 GLY 90 HA3 0.00 -0.03 0.27 -0.51 4.01 3.75 3hr7B1 LEU 91 H 0.03 0.53 -0.42 -0.55 8.37 7.96 3hr7B1 LEU 91 HA 0.07 0.04 0.30 -0.75 4.35 4.00 3hr7B1 LEU 91 HB2 0.03 -0.06 0.04 -0.04 1.64 1.61 3hr7B1 LEU 91 HB3 0.05 0.08 0.03 -0.04 1.64 1.76 3hr7B1 LEU 91 HG 0.10 0.01 -0.24 -0.04 1.64 1.47 3hr7B1 LEU 91 HD13 0.05 0.03 -0.04 -0.04 0.93 0.93 3hr7B1 LEU 91 HD23 0.01 -0.05 -0.10 -0.04 0.89 0.70 3hr7B1 GLY 92 H 0.06 0.34 -0.16 -0.55 8.43 8.12 3hr7B1 GLY 92 HA2 0.05 0.03 0.16 -0.51 4.01 3.74 3hr7B1 GLY 92 HA3 0.14 0.11 0.63 -0.51 4.01 4.38 3hr7B1 THR 93 H 0.14 0.59 0.21 -0.55 8.28 8.67 3hr7B1 THR 93 HA -0.01 0.06 0.63 -0.75 4.39 4.31 3hr7B1 THR 93 HB 0.28 -0.01 0.17 -0.04 4.32 4.73 3hr7B1 THR 93 HG23 -0.03 -0.00 -0.05 -0.04 1.22 1.09 3hr7B1 THR 94 H -0.13 0.11 0.33 -0.55 8.28 8.05 3hr7B1 THR 94 HA 0.12 0.30 0.97 -0.75 4.39 5.02 3hr7B1 THR 94 HB 0.05 -0.08 0.02 -0.04 4.32 4.27 3hr7B1 THR 94 HG23 0.04 0.04 -0.10 -0.04 1.22 1.16 3hr7B1 PHE 95 H 0.32 0.68 0.39 -0.55 8.34 9.19 3hr7B1 PHE 95 HA 0.19 0.34 1.04 -0.75 4.62 5.43 3hr7B1 PHE 95 HB2 0.12 -0.06 0.11 -0.04 3.15 3.28 3hr7B1 PHE 95 HB3 0.13 -0.06 -0.08 -0.04 3.06 3.01 3hr7B1 PHE 95 HD2 0.14 0.02 -0.17 -0.04 7.28 7.23 3hr7B1 PHE 95 HE2 -0.05 0.06 -0.09 -0.04 7.38 7.27 3hr7B1 PHE 95 HZ -0.00 0.09 -0.12 -0.04 7.32 7.24 3hr7B1 TYR 96 H 0.27 0.66 0.29 -0.55 8.29 8.96 3hr7B1 TYR 96 HA 0.10 0.25 0.91 -0.75 4.56 5.06 3hr7B1 TYR 96 HB2 0.10 0.09 -0.08 -0.04 3.06 3.13 3hr7B1 TYR 96 HB3 0.08 0.04 0.12 -0.04 2.98 3.18 3hr7B1 TYR 96 HD2 0.01 0.11 -0.12 -0.04 7.15 7.11 3hr7B1 TYR 96 HE2 -0.00 -0.05 -0.03 -0.04 6.85 6.74 3hr7B1 LEU 97 H 0.21 0.52 0.22 -0.55 8.37 8.78 3hr7B1 LEU 97 HA -0.01 0.11 0.60 -0.75 4.35 4.29 3hr7B1 LEU 97 HB2 0.09 0.04 0.04 -0.04 1.64 1.77 3hr7B1 LEU 97 HB3 0.06 -0.11 0.17 -0.04 1.64 1.72 3hr7B1 LEU 97 HG 0.02 0.11 -0.11 -0.04 1.64 1.62 3hr7B1 LEU 97 HD13 0.03 0.01 -0.14 -0.04 0.93 0.79 3hr7B1 LEU 97 HD23 0.04 -0.06 -0.39 -0.04 0.89 0.44 3hr7B1 LYS 98 H -0.27 0.75 0.31 -0.55 8.42 8.65 3hr7B1 LYS 98 HA -0.69 0.01 0.46 -0.75 4.32 3.34 3hr7B1 LYS 98 HB2 -0.65 0.06 0.00 -0.04 1.87 1.24 3hr7B1 LYS 98 HB3 -0.19 -0.03 0.11 -0.04 1.79 1.64 3hr7B1 LYS 98 HG2 -0.04 -0.07 -0.28 -0.04 1.46 1.03 3hr7B1 LYS 98 HG3 -0.09 0.01 -0.00 -0.04 1.46 1.33 3hr7B1 LYS 98 HD2 0.02 0.04 -0.06 -0.04 1.69 1.65 3hr7B1 LYS 98 HD3 -0.02 -0.01 -0.09 -0.04 1.68 1.53 3hr7B1 LYS 98 HE2 0.05 -0.04 -0.09 -0.04 2.99 2.87 3hr7B1 LYS 98 HE3 0.10 -0.00 -0.07 -0.04 2.99 2.98 3hr7B1 MET 99 H 0.07 0.24 0.26 -0.55 8.47 8.49 3hr7B1 MET 99 HA 0.02 0.12 0.69 -0.75 4.52 4.60 3hr7B1 MET 99 HB2 0.12 -0.04 0.04 -0.04 2.15 2.24 3hr7B1 MET 99 HB3 0.04 0.03 -0.05 -0.04 2.03 2.01 3hr7B1 MET 99 HG2 0.01 0.07 -0.06 -0.04 2.63 2.61 3hr7B1 MET 99 HG3 0.04 0.05 -0.14 -0.04 2.56 2.46 3hr7B1 MET 99 HE3 0.04 -0.02 -0.23 -0.04 2.10 1.85 3hr7B1 ASP 100 H 0.03 0.12 0.11 -0.55 8.40 8.12 3hr7B1 ASP 100 HA 0.24 0.32 1.03 -0.75 4.63 5.47 3hr7B1 ASP 100 HB2 0.10 -0.07 0.18 -0.04 2.71 2.89 3hr7B1 ASP 100 HB3 0.09 0.12 0.08 -0.04 2.70 2.95 3hr7B1 PHE 101 H 0.16 0.22 0.14 -0.55 8.34 8.31 3hr7B1 PHE 101 HA -1.06 0.09 0.27 -0.75 4.62 3.17 3hr7B1 PHE 101 HB2 -0.36 0.07 0.14 -0.04 3.15 2.95 3hr7B1 PHE 101 HB3 -0.18 -0.00 0.15 -0.04 3.06 2.98 3hr7B1 PHE 101 HD2 -0.79 0.01 -0.05 -0.04 7.28 6.41 3hr7B1 PHE 101 HE2 -0.15 0.02 -0.11 -0.04 7.38 7.11 3hr7B1 PHE 101 HZ -0.10 -0.01 -0.06 -0.04 7.32 7.11 3hr7B1 GLU 102 H -0.01 0.09 -0.10 -0.55 8.60 8.04 3hr7B1 GLU 102 HA -0.23 0.09 0.31 -0.75 4.29 3.71 3hr7B1 GLU 102 HB2 -0.03 -0.03 0.06 -0.04 2.09 2.06 3hr7B1 GLU 102 HB3 -0.05 0.09 0.01 -0.04 1.99 1.99 3hr7B1 GLU 102 HG2 0.02 0.09 0.02 -0.04 2.34 2.42 3hr7B1 GLU 102 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 3hr7B1 THR 103 H -0.10 0.04 -0.28 -0.55 8.28 7.39 3hr7B1 THR 103 HA -0.09 0.10 0.45 -0.75 4.39 4.10 3hr7B1 THR 103 HB -0.06 0.03 0.10 -0.04 4.32 4.35 3hr7B1 THR 103 HG23 -0.04 0.04 -0.00 -0.04 1.22 1.17 3hr7B1 LEU 104 H -0.24 0.41 -0.13 -0.55 8.37 7.87 3hr7B1 LEU 104 HA -0.13 0.07 0.32 -0.75 4.35 3.86 3hr7B1 LEU 104 HB2 -0.27 -0.02 0.01 -0.04 1.64 1.32 3hr7B1 LEU 104 HB3 -0.61 0.12 0.15 -0.04 1.64 1.25 3hr7B1 LEU 104 HG -0.11 0.07 -0.04 -0.04 1.64 1.51 3hr7B1 LEU 104 HD13 -0.22 -0.03 -0.04 -0.04 0.93 0.60 3hr7B1 LEU 104 HD23 -0.34 -0.01 -0.31 -0.04 0.89 0.20 3hr7B1 ILE 105 H -0.52 0.57 -0.11 -0.55 8.25 7.64 3hr7B1 ILE 105 HA -0.29 -0.01 0.33 -0.75 4.18 3.46 3hr7B1 ILE 105 HB -0.39 0.08 0.12 -0.04 1.89 1.66 3hr7B1 ILE 105 HG12 -1.40 0.15 0.05 -0.04 1.49 0.24 3hr7B1 ILE 105 HG13 -0.90 -0.06 -0.03 -0.04 1.21 0.18 3hr7B1 ILE 105 HG23 -0.18 -0.00 -0.10 -0.04 0.93 0.61 3hr7B1 ILE 105 HD13 -0.41 -0.01 -0.03 -0.04 0.88 0.38 3hr7B1 LYS 106 H -0.18 0.50 -0.15 -0.55 8.42 8.03 3hr7B1 LYS 106 HA -0.09 -0.00 0.36 -0.75 4.32 3.84 3hr7B1 LYS 106 HB2 -0.09 0.06 0.17 -0.04 1.87 1.97 3hr7B1 LYS 106 HB3 -0.08 0.08 0.19 -0.04 1.79 1.94 3hr7B1 LYS 106 HG2 -0.05 0.01 -0.10 -0.04 1.46 1.28 3hr7B1 LYS 106 HG3 -0.05 -0.02 0.04 -0.04 1.46 1.39 3hr7B1 LYS 106 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.56 3hr7B1 LYS 106 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.58 3hr7B1 LYS 106 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3hr7B1 LYS 106 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 3hr7B1 ARG 107 H -0.10 0.59 -0.14 -0.55 8.46 8.27 3hr7B1 ARG 107 HA -0.04 0.00 0.37 -0.75 4.34 3.92 3hr7B1 ARG 107 HB2 -0.06 0.11 0.16 -0.04 1.90 2.07 3hr7B1 ARG 107 HB3 -0.03 -0.10 0.08 -0.04 1.80 1.71 3hr7B1 ARG 107 HG2 -0.02 -0.07 0.05 -0.04 1.67 1.58 3hr7B1 ARG 107 HG3 -0.04 -0.02 0.03 -0.04 1.67 1.59 3hr7B1 ARG 107 HD2 -0.02 -0.07 -0.01 -0.04 3.22 3.08 3hr7B1 ARG 107 HD3 -0.03 -0.02 -0.08 -0.04 3.22 3.04 3hr7B1 LEU 108 H -0.10 0.43 -0.23 -0.55 8.37 7.93 3hr7B1 LEU 108 HA -0.04 0.01 0.65 -0.75 4.35 4.22 3hr7B1 LEU 108 HB2 -0.10 0.11 0.16 -0.04 1.64 1.77 3hr7B1 LEU 108 HB3 -0.05 -0.08 0.02 -0.04 1.64 1.49 3hr7B1 LEU 108 HG -0.10 0.21 -0.05 -0.04 1.64 1.66 3hr7B1 LEU 108 HD13 -0.05 -0.04 -0.04 -0.04 0.93 0.76 3hr7B1 LEU 108 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.73 3hr7B1 ASN 109 H -0.07 0.50 -0.03 -0.55 8.53 8.39 3hr7B1 ASN 109 HA -0.03 0.04 0.41 -0.75 4.76 4.43 3hr7B1 ASN 109 HB2 -0.04 0.02 0.13 -0.04 2.88 2.95 3hr7B1 ASN 109 HB3 -0.03 -0.05 1.33 -0.04 2.79 4.00 3hr7B1 ASN 109 HD21 -0.08 -0.08 0.03 -0.04 7.03 6.85 3hr7B1 ASN 109 HD22 -0.05 -0.04 0.10 -0.04 7.74 7.71 3hr7B1 GLN 110 H -0.03 0.23 -0.90 -0.55 8.47 7.22 3hr7B1 GLN 110 HA -0.02 0.20 0.76 -0.75 4.36 4.55 3hr7B1 GLN 110 HB2 -0.02 0.08 0.06 -0.04 2.15 2.23 3hr7B1 GLN 110 HB3 -0.01 -0.05 0.06 -0.04 2.02 1.97 3hr7B1 GLN 110 HG2 -0.02 -0.04 -0.05 -0.04 2.40 2.24 3hr7B1 GLN 110 HG3 -0.03 0.01 -0.32 -0.04 2.39 2.01 3hr7B1 GLN 110 HE21 -0.03 -0.09 -0.09 -0.04 6.97 6.72 3hr7B1 GLN 110 HE22 -0.03 -0.02 -0.09 -0.04 7.69 7.52 3hr7B1 LEU 118 HA -0.01 -0.02 0.22 -0.75 4.35 3.79 3hr7B1 LEU 118 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.63 3hr7B1 LEU 118 HB3 -0.00 0.02 -0.10 -0.04 1.64 1.52 3hr7B1 LEU 118 HG -0.01 0.00 0.04 -0.04 1.64 1.63 3hr7B1 LEU 118 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 3hr7B1 LEU 118 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.88 3hr7B1 LEU 119 H -0.00 0.18 0.12 -0.55 8.37 8.11 3hr7B1 LEU 119 HA 0.00 0.17 0.79 -0.75 4.35 4.56 3hr7B1 LEU 119 HB2 -0.00 -0.01 0.05 -0.04 1.64 1.63 3hr7B1 LEU 119 HB3 0.00 -0.02 0.11 -0.04 1.64 1.70 3hr7B1 LEU 119 HG -0.00 0.01 0.01 -0.04 1.64 1.61 3hr7B1 LEU 119 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 3hr7B1 LEU 119 HD23 -0.00 0.02 -0.07 -0.04 0.89 0.79 3hr7B1 ASN 120 H 0.00 0.11 -0.09 -0.55 8.53 8.01 3hr7B1 ASN 120 HA 0.01 0.10 0.66 -0.75 4.76 4.77 3hr7B1 ASN 120 HB2 0.01 0.04 0.03 -0.04 2.88 2.91 3hr7B1 ASN 120 HB3 0.02 -0.04 -0.12 -0.04 2.79 2.61 3hr7B1 ASN 120 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.00 3hr7B1 ASN 120 HD22 -0.00 0.04 0.00 -0.04 7.74 7.74 3hr7B1 ASN 121 H 0.01 0.17 0.13 -0.55 8.53 8.29 3hr7B1 ASN 121 HA 0.01 0.19 0.80 -0.75 4.76 5.02 3hr7B1 ASN 121 HB2 0.01 0.13 0.11 -0.04 2.88 3.08 3hr7B1 ASN 121 HB3 0.01 -0.02 0.24 -0.04 2.79 2.98 3hr7B1 ASN 121 HD21 -0.00 0.01 0.02 -0.04 7.03 7.02 3hr7B1 ASN 121 HD22 0.00 0.07 0.04 -0.04 7.74 7.81 3hr7B1 LEU 122 H 0.04 0.33 0.08 -0.55 8.37 8.28 3hr7B1 LEU 122 HA 0.07 0.13 0.41 -0.75 4.35 4.21 3hr7B1 LEU 122 HB2 0.16 0.07 0.03 -0.04 1.64 1.87 3hr7B1 LEU 122 HB3 0.35 -0.07 0.10 -0.04 1.64 1.97 3hr7B1 LEU 122 HG 0.06 0.15 -0.16 -0.04 1.64 1.65 3hr7B1 LEU 122 HD13 0.05 0.01 -0.03 -0.04 0.93 0.92 3hr7B1 LEU 122 HD23 0.08 0.00 -0.17 -0.04 0.89 0.75 3hr7B1 THR 123 H -0.00 0.15 -0.34 -0.55 8.28 7.54 3hr7B1 THR 123 HA -0.08 0.07 0.31 -0.75 4.39 3.93 3hr7B1 THR 123 HB -0.02 0.02 0.05 -0.04 4.32 4.33 3hr7B1 THR 123 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.07 3hr7B1 GLN 124 H -0.02 0.19 -0.14 -0.55 8.47 7.95 3hr7B1 GLN 124 HA -0.03 0.10 0.46 -0.75 4.36 4.14 3hr7B1 GLN 124 HB2 -0.01 0.04 0.10 -0.04 2.15 2.24 3hr7B1 GLN 124 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 3hr7B1 GLN 124 HG2 -0.00 -0.03 -0.12 -0.04 2.40 2.21 3hr7B1 GLN 124 HG3 -0.01 0.02 0.04 -0.04 2.39 2.40 3hr7B1 GLN 124 HE21 0.00 0.03 -0.01 -0.04 6.97 6.96 3hr7B1 GLN 124 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.64 3hr7B1 ALA 125 H -0.01 0.13 -0.17 -0.55 8.40 7.80 3hr7B1 ALA 125 HA 0.03 0.05 0.36 -0.75 4.34 4.03 3hr7B1 ALA 125 HB3 0.15 0.03 0.07 -0.04 1.41 1.61 3hr7B1 LYS 126 H -0.34 0.66 -0.17 -0.55 8.42 8.01 3hr7B1 LYS 126 HA -1.36 -0.03 0.47 -0.75 4.32 2.64 3hr7B1 LYS 126 HB2 -1.06 0.01 0.06 -0.04 1.87 0.84 3hr7B1 LYS 126 HB3 -0.37 0.12 0.13 -0.04 1.79 1.63 3hr7B1 LYS 126 HG2 -0.26 0.03 -0.15 -0.04 1.46 1.05 3hr7B1 LYS 126 HG3 -0.71 -0.12 0.06 -0.04 1.46 0.65 3hr7B1 LYS 126 HD2 -0.15 -0.01 -0.03 -0.04 1.69 1.47 3hr7B1 LYS 126 HD3 -0.13 0.05 -0.02 -0.04 1.68 1.54 3hr7B1 LYS 126 HE2 0.04 -0.15 0.03 -0.04 2.99 2.88 3hr7B1 LYS 126 HE3 0.02 0.04 0.00 -0.04 2.99 3.01 3hr7B1 GLU 127 H -0.15 0.58 -0.02 -0.55 8.60 8.46 3hr7B1 GLU 127 HA -0.05 0.01 0.45 -0.75 4.29 3.95 3hr7B1 GLU 127 HB2 -0.05 0.04 0.16 -0.04 2.09 2.20 3hr7B1 GLU 127 HB3 -0.04 0.10 0.18 -0.04 1.99 2.19 3hr7B1 GLU 127 HG2 -0.01 -0.01 -0.15 -0.04 2.34 2.12 3hr7B1 GLU 127 HG3 -0.02 -0.03 0.07 -0.04 2.34 2.32 3hr7B1 LEU 128 H -0.02 0.49 -0.14 -0.55 8.37 8.16 3hr7B1 LEU 128 HA 0.02 0.05 0.50 -0.75 4.35 4.17 3hr7B1 LEU 128 HB2 0.06 0.06 0.12 -0.04 1.64 1.83 3hr7B1 LEU 128 HB3 0.06 -0.04 0.02 -0.04 1.64 1.63 3hr7B1 LEU 128 HG 0.00 0.10 0.07 -0.04 1.64 1.78 3hr7B1 LEU 128 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 3hr7B1 LEU 128 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 3hr7B1 PHE 129 H 0.13 0.62 -0.09 -0.55 8.34 8.45 3hr7B1 PHE 129 HA 0.14 -0.02 0.52 -0.75 4.62 4.50 3hr7B1 PHE 129 HB2 0.10 0.00 0.13 -0.04 3.15 3.34 3hr7B1 PHE 129 HB3 -0.15 0.12 0.26 -0.04 3.06 3.24 3hr7B1 PHE 129 HD2 -0.21 0.04 -0.04 -0.04 7.28 7.03 3hr7B1 PHE 129 HE2 -0.84 -0.05 -0.04 -0.04 7.38 6.41 3hr7B1 PHE 129 HZ -0.27 0.13 -0.21 -0.04 7.32 6.93 3hr7B1 GLU 130 H 0.11 0.67 -0.07 -0.55 8.60 8.77 3hr7B1 GLU 130 HA -0.04 -0.03 0.38 -0.75 4.29 3.83 3hr7B1 GLU 130 HB2 0.02 0.12 0.14 -0.04 2.09 2.33 3hr7B1 GLU 130 HB3 0.04 -0.03 0.08 -0.04 1.99 2.04 3hr7B1 GLU 130 HG2 0.10 0.35 0.18 -0.04 2.34 2.93 3hr7B1 GLU 130 HG3 0.02 -0.03 0.01 -0.04 2.34 2.29 3hr7B1 LYS 131 H 0.01 0.41 -0.17 -0.55 8.42 8.12 3hr7B1 LYS 131 HA -0.00 0.04 0.57 -0.75 4.32 4.18 3hr7B1 LYS 131 HB2 0.01 0.09 0.17 -0.04 1.87 2.11 3hr7B1 LYS 131 HB3 -0.00 -0.03 0.05 -0.04 1.79 1.76 3hr7B1 LYS 131 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.44 3hr7B1 LYS 131 HG3 0.00 0.15 0.11 -0.04 1.46 1.67 3hr7B1 LYS 131 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 3hr7B1 LYS 131 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 3hr7B1 LYS 131 HE2 -0.00 0.02 -0.08 -0.04 2.99 2.89 3hr7B1 LYS 131 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 3hr7B1 ARG 132 H 0.04 0.56 -0.09 -0.55 8.46 8.42 3hr7B1 ARG 132 HA -0.01 0.02 0.44 -0.75 4.34 4.04 3hr7B1 ARG 132 HB2 0.23 0.12 0.22 -0.04 1.90 2.43 3hr7B1 ARG 132 HB3 0.29 -0.11 -0.02 -0.04 1.80 1.91 3hr7B1 ARG 132 HG2 0.01 0.00 0.05 -0.04 1.67 1.69 3hr7B1 ARG 132 HG3 0.12 0.06 0.02 -0.04 1.67 1.83 3hr7B1 ARG 132 HD2 0.15 -0.01 -0.01 -0.04 3.22 3.31 3hr7B1 ARG 132 HD3 0.09 -0.08 -0.00 -0.04 3.22 3.19 3hr7B1 GLN 133 H -0.02 0.53 -0.23 -0.55 8.47 8.21 3hr7B1 GLN 133 HA 0.28 -0.07 0.41 -0.75 4.36 4.23 3hr7B1 GLN 133 HB2 -0.00 0.27 0.17 -0.04 2.15 2.55 3hr7B1 GLN 133 HB3 0.16 -0.05 0.02 -0.04 2.02 2.11 3hr7B1 GLN 133 HG2 -0.02 -0.10 0.06 -0.04 2.40 2.30 3hr7B1 GLN 133 HG3 -0.76 0.18 0.02 -0.04 2.39 1.78 3hr7B1 GLN 133 HE21 0.20 0.06 0.10 -0.04 6.97 7.29 3hr7B1 GLN 133 HE22 0.28 -0.11 0.10 -0.04 7.69 7.91 3hr7B1 ALA 134 H 0.01 0.41 -0.25 -0.55 8.40 8.02 3hr7B1 ALA 134 HA 0.01 0.01 0.41 -0.75 4.34 4.02 3hr7B1 ALA 134 HB3 -0.01 0.06 0.10 -0.04 1.41 1.51 3hr7B1 LEU 135 H -0.09 0.32 -0.24 -0.55 8.37 7.81 3hr7B1 LEU 135 HA -0.14 0.10 0.52 -0.75 4.35 4.07 3hr7B1 LEU 135 HB2 -0.17 0.00 0.10 -0.04 1.64 1.53 3hr7B1 LEU 135 HB3 -0.40 0.08 0.06 -0.04 1.64 1.35 3hr7B1 LEU 135 HG -0.36 -0.05 -0.24 -0.04 1.64 0.94 3hr7B1 LEU 135 HD13 -0.15 0.03 -0.03 -0.04 0.93 0.74 3hr7B1 LEU 135 HD23 -0.22 -0.02 -0.08 -0.04 0.89 0.52 3hr7B1 TYR 136 H -0.21 0.31 -0.19 -0.55 8.29 7.65 3hr7B1 TYR 136 HA -0.32 0.04 0.42 -0.75 4.56 3.95 3hr7B1 TYR 136 HB2 -1.12 0.16 0.12 -0.04 3.06 2.18 3hr7B1 TYR 136 HB3 -1.35 -0.03 -0.09 -0.04 2.98 1.46 3hr7B1 TYR 136 HD2 -0.39 0.10 -0.08 -0.04 7.15 6.74 3hr7B1 TYR 136 HE2 -0.72 -0.02 -0.05 -0.04 6.85 6.02 3hr7B1 GLU 137 H -0.10 0.45 -0.09 -0.55 8.60 8.31 3hr7B1 GLU 137 HA 0.11 0.01 0.27 -0.75 4.29 3.93 3hr7B1 GLU 137 HB2 0.04 0.01 0.15 -0.04 2.09 2.25 3hr7B1 GLU 137 HB3 0.07 0.03 0.00 -0.04 1.99 2.05 3hr7B1 GLU 137 HG2 0.31 -0.02 -0.01 -0.04 2.34 2.57 3hr7B1 GLU 137 HG3 0.33 -0.00 -0.00 -0.04 2.34 2.63 3hr7B1 LYS 138 H -0.06 0.53 -0.19 -0.55 8.42 8.15 3hr7B1 LYS 138 HA -0.05 0.01 0.37 -0.75 4.32 3.90 3hr7B1 LYS 138 HB2 -0.07 0.19 0.19 -0.04 1.87 2.14 3hr7B1 LYS 138 HB3 -0.09 0.10 -0.01 -0.04 1.79 1.75 3hr7B1 LYS 138 HG2 -0.06 -0.01 -0.04 -0.04 1.46 1.31 3hr7B1 LYS 138 HG3 -0.05 -0.01 0.08 -0.04 1.46 1.44 3hr7B1 LYS 138 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.54 3hr7B1 LYS 138 HD3 -0.04 -0.04 -0.00 -0.04 1.68 1.56 3hr7B1 LYS 138 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.92 3hr7B1 LYS 138 HE3 -0.05 0.15 -0.03 -0.04 2.99 3.03 3hr7B1 ASN 139 H -0.09 0.24 -0.61 -0.55 8.53 7.52 3hr7B1 ASN 139 HA -0.07 0.15 0.71 -0.75 4.76 4.80 3hr7B1 ASN 139 HB2 -0.12 0.03 0.09 -0.04 2.88 2.84 3hr7B1 ASN 139 HB3 -0.06 -0.11 0.11 -0.04 2.79 2.69 3hr7B1 ASN 139 HD21 -0.12 -0.03 -0.04 -0.04 7.03 6.81 3hr7B1 ASN 139 HD22 -0.17 0.40 0.05 -0.04 7.74 7.97 3hr7B1 ALA 140 H -0.05 0.48 -0.35 -0.55 8.40 7.93 3hr7B1 ALA 140 HA -0.04 0.03 0.73 -0.75 4.34 4.31 3hr7B1 ALA 140 HB3 0.08 0.02 -0.09 -0.04 1.41 1.38 3hr7B1 SER 141 H -0.20 0.11 0.27 -0.55 8.46 8.10 3hr7B1 SER 141 HA -0.42 0.08 0.70 -0.75 4.49 4.09 3hr7B1 SER 141 HB2 -0.41 0.12 0.20 -0.04 3.95 3.83 3hr7B1 SER 141 HB3 -0.62 0.01 0.11 -0.04 3.93 3.39 3hr7B1 PHE 142 H -0.27 0.51 0.22 -0.55 8.34 8.25 3hr7B1 PHE 142 HA -0.32 0.17 0.74 -0.75 4.62 4.46 3hr7B1 PHE 142 HB2 -0.38 -0.06 -0.02 -0.04 3.15 2.66 3hr7B1 PHE 142 HB3 -0.67 0.00 -0.04 -0.04 3.06 2.31 3hr7B1 PHE 142 HD2 -1.37 -0.03 -0.06 -0.04 7.28 5.77 3hr7B1 PHE 142 HE2 -0.23 -0.01 -0.04 -0.04 7.38 7.06 3hr7B1 PHE 142 HZ -0.07 0.06 -0.03 -0.04 7.32 7.24 3hr7B1 ILE 143 H 0.07 0.22 0.11 -0.55 8.25 8.10 3hr7B1 ILE 143 HA 0.15 0.14 0.99 -0.75 4.18 4.71 3hr7B1 ILE 143 HB 0.10 0.00 0.12 -0.04 1.89 2.07 3hr7B1 ILE 143 HG12 0.28 -0.04 -0.04 -0.04 1.49 1.65 3hr7B1 ILE 143 HG13 0.11 -0.00 -0.29 -0.04 1.21 0.99 3hr7B1 ILE 143 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.69 3hr7B1 ILE 143 HD13 0.08 0.02 -0.02 -0.04 0.88 0.92 3hr7B1 ILE 144 H 0.11 0.84 0.28 -0.55 8.25 8.93 3hr7B1 ILE 144 HA 0.20 0.18 0.80 -0.75 4.18 4.61 3hr7B1 ILE 144 HB 0.09 -0.11 0.00 -0.04 1.89 1.83 3hr7B1 ILE 144 HG12 0.32 0.08 -0.20 -0.04 1.49 1.64 3hr7B1 ILE 144 HG13 0.37 -0.01 -0.29 -0.04 1.21 1.23 3hr7B1 ILE 144 HG23 0.07 0.01 -0.18 -0.04 0.93 0.79 3hr7B1 ILE 144 HD13 0.17 -0.01 -0.22 -0.04 0.88 0.78 3hr7B1 ASP 145 H 0.07 0.24 0.11 -0.55 8.40 8.27 3hr7B1 ASP 145 HA -0.00 0.07 0.62 -0.75 4.63 4.56 3hr7B1 ASP 145 HB2 0.04 0.10 0.14 -0.04 2.71 2.95 3hr7B1 ASP 145 HB3 0.02 0.02 0.21 -0.04 2.70 2.92 3hr7B1 ALA 146 H -0.04 0.57 0.33 -0.55 8.40 8.71 3hr7B1 ALA 146 HA 0.00 0.07 0.42 -0.75 4.34 4.08 3hr7B1 ALA 146 HB3 -0.01 0.07 -0.14 -0.04 1.41 1.29 3hr7B1 ARG 147 H -0.00 0.04 -0.48 -0.55 8.46 7.47 3hr7B1 ARG 147 HA -0.00 0.12 0.66 -0.75 4.34 4.36 3hr7B1 ARG 147 HB2 0.00 0.04 0.02 -0.04 1.90 1.92 3hr7B1 ARG 147 HB3 0.00 0.01 0.06 -0.04 1.80 1.83 3hr7B1 ARG 147 HG2 0.01 -0.14 0.05 -0.04 1.67 1.55 3hr7B1 ARG 147 HG3 0.00 0.09 -0.01 -0.04 1.67 1.71 3hr7B1 ARG 147 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 3hr7B1 ARG 147 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 3hr7B1 GLY 148 H -0.00 0.20 -0.23 -0.55 8.43 7.86 3hr7B1 GLY 148 HA2 -0.00 0.19 0.51 -0.51 4.01 4.20 3hr7B1 GLY 148 HA3 -0.00 0.02 0.26 -0.51 4.01 3.78 3hr7B1 GLY 149 H -0.00 0.18 -0.24 -0.55 8.43 7.82 3hr7B1 GLY 149 HA2 -0.01 0.02 0.33 -0.51 4.01 3.85 3hr7B1 GLY 149 HA3 -0.01 0.18 0.57 -0.51 4.01 4.25 3hr7B1 LEU 150 H -0.01 0.19 0.13 -0.55 8.37 8.14 3hr7B1 LEU 150 HA -0.01 0.09 0.37 -0.75 4.35 4.05 3hr7B1 LEU 150 HB2 -0.00 0.03 0.10 -0.04 1.64 1.72 3hr7B1 LEU 150 HB3 -0.01 -0.01 0.17 -0.04 1.64 1.75 3hr7B1 LEU 150 HG -0.01 0.04 -0.25 -0.04 1.64 1.38 3hr7B1 LEU 150 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 3hr7B1 LEU 150 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 3hr7B1 ASN 151 H -0.01 0.13 -0.05 -0.55 8.53 8.05 3hr7B1 ASN 151 HA -0.02 0.09 0.31 -0.75 4.76 4.38 3hr7B1 ASN 151 HB2 -0.01 0.01 0.10 -0.04 2.88 2.93 3hr7B1 ASN 151 HB3 -0.02 0.02 0.03 -0.04 2.79 2.79 3hr7B1 ASN 151 HD21 -0.02 0.07 -0.00 -0.04 7.03 7.04 3hr7B1 ASN 151 HD22 -0.02 -0.03 0.03 -0.04 7.74 7.68 3hr7B1 ASN 152 H -0.02 0.08 -0.38 -0.55 8.53 7.67 3hr7B1 ASN 152 HA -0.03 0.07 0.44 -0.75 4.76 4.49 3hr7B1 ASN 152 HB2 -0.01 -0.01 0.09 -0.04 2.88 2.91 3hr7B1 ASN 152 HB3 -0.01 0.12 -0.10 -0.04 2.79 2.76 3hr7B1 ASN 152 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 3hr7B1 ASN 152 HD22 -0.01 0.02 -0.15 -0.04 7.74 7.56 3hr7B1 SER 153 H -0.01 0.46 -0.14 -0.55 8.46 8.23 3hr7B1 SER 153 HA 0.00 0.03 0.43 -0.75 4.49 4.20 3hr7B1 SER 153 HB2 -0.01 0.08 0.13 -0.04 3.95 4.11 3hr7B1 SER 153 HB3 0.00 -0.06 -0.11 -0.04 3.93 3.73 3hr7B1 LEU 154 H -0.03 0.61 -0.05 -0.55 8.37 8.35 3hr7B1 LEU 154 HA -0.06 0.01 0.42 -0.75 4.35 3.95 3hr7B1 LEU 154 HB2 -0.03 0.00 0.06 -0.04 1.64 1.63 3hr7B1 LEU 154 HB3 -0.04 0.15 0.10 -0.04 1.64 1.81 3hr7B1 LEU 154 HG -0.03 -0.06 -0.10 -0.04 1.64 1.41 3hr7B1 LEU 154 HD13 -0.04 0.01 -0.12 -0.04 0.93 0.74 3hr7B1 LEU 154 HD23 -0.06 0.01 -0.11 -0.04 0.89 0.69 3hr7B1 LYS 155 H -0.04 0.54 -0.17 -0.55 8.42 8.19 3hr7B1 LYS 155 HA -0.06 0.02 0.43 -0.75 4.32 3.96 3hr7B1 LYS 155 HB2 -0.04 0.09 0.15 -0.04 1.87 2.03 3hr7B1 LYS 155 HB3 -0.05 0.14 0.16 -0.04 1.79 2.00 3hr7B1 LYS 155 HG2 -0.07 0.00 -0.10 -0.04 1.46 1.25 3hr7B1 LYS 155 HG3 -0.05 -0.01 0.03 -0.04 1.46 1.38 3hr7B1 LYS 155 HD2 -0.04 -0.02 0.00 -0.04 1.69 1.59 3hr7B1 LYS 155 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 3hr7B1 LYS 155 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 3hr7B1 LYS 155 HE3 -0.03 0.07 -0.00 -0.04 2.99 2.99 3hr7B1 GLN 156 H -0.06 0.43 -0.20 -0.55 8.47 8.10 3hr7B1 GLN 156 HA -0.23 0.03 0.42 -0.75 4.36 3.83 3hr7B1 GLN 156 HB2 0.01 0.12 0.14 -0.04 2.15 2.38 3hr7B1 GLN 156 HB3 -0.04 -0.02 -0.01 -0.04 2.02 1.91 3hr7B1 GLN 156 HG2 -0.08 -0.03 0.06 -0.04 2.40 2.32 3hr7B1 GLN 156 HG3 -0.05 0.24 0.13 -0.04 2.39 2.68 3hr7B1 GLN 156 HE21 0.02 0.12 0.03 -0.04 6.97 7.10 3hr7B1 GLN 156 HE22 -0.00 0.12 -0.31 -0.04 7.69 7.46 3hr7B1 VAL 157 H -0.06 0.46 -0.14 -0.55 8.24 7.96 3hr7B1 VAL 157 HA 0.08 0.02 0.39 -0.75 4.13 3.86 3hr7B1 VAL 157 HB -0.17 0.08 0.10 -0.04 2.12 2.09 3hr7B1 VAL 157 HG13 -0.63 -0.00 -0.20 -0.04 0.97 0.09 3hr7B1 VAL 157 HG23 -0.20 0.01 -0.07 -0.04 0.95 0.65 3hr7B1 LEU 158 H -0.09 0.64 -0.10 -0.55 8.37 8.27 3hr7B1 LEU 158 HA -0.06 0.03 0.32 -0.75 4.35 3.88 3hr7B1 LEU 158 HB2 -0.07 0.04 0.13 -0.04 1.64 1.70 3hr7B1 LEU 158 HB3 -0.05 -0.02 0.00 -0.04 1.64 1.53 3hr7B1 LEU 158 HG -0.07 0.13 0.05 -0.04 1.64 1.70 3hr7B1 LEU 158 HD13 -0.04 -0.03 -0.09 -0.04 0.93 0.73 3hr7B1 LEU 158 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 3hr7B1 GLN 159 H -0.13 0.53 -0.20 -0.55 8.47 8.13 3hr7B1 GLN 159 HA -0.08 -0.00 0.39 -0.75 4.36 3.91 3hr7B1 GLN 159 HB2 -0.15 0.01 0.12 -0.04 2.15 2.09 3hr7B1 GLN 159 HB3 -0.33 0.06 0.11 -0.04 2.02 1.82 3hr7B1 GLN 159 HG2 -0.15 0.04 -0.09 -0.04 2.40 2.16 3hr7B1 GLN 159 HG3 -0.09 -0.03 0.06 -0.04 2.39 2.29 3hr7B1 GLN 159 HE21 -0.11 -0.06 -0.01 -0.04 6.97 6.74 3hr7B1 GLN 159 HE22 -0.19 0.04 -0.04 -0.04 7.69 7.46 3hr7B1 PHE 160 H -0.14 0.38 -0.21 -0.55 8.34 7.82 3hr7B1 PHE 160 HA -0.15 0.00 0.32 -0.75 4.62 4.04 3hr7B1 PHE 160 HB2 -0.32 0.07 0.12 -0.04 3.15 2.97 3hr7B1 PHE 160 HB3 -1.29 -0.03 -0.08 -0.04 3.06 1.62 3hr7B1 PHE 160 HD2 -0.03 0.00 -0.06 -0.04 7.28 7.15 3hr7B1 PHE 160 HE2 0.16 -0.04 -0.05 -0.04 7.38 7.41 3hr7B1 PHE 160 HZ 0.16 -0.05 0.03 -0.04 7.32 7.42 3hr7B1 ILE 161 H 0.03 0.38 -0.20 -0.55 8.25 7.91 3hr7B1 ILE 161 HA 0.08 0.06 0.60 -0.75 4.18 4.17 3hr7B1 ILE 161 HB 0.07 -0.03 0.03 -0.04 1.89 1.92 3hr7B1 ILE 161 HG12 -0.03 0.07 0.01 -0.04 1.49 1.50 3hr7B1 ILE 161 HG13 0.00 0.16 -0.07 -0.04 1.21 1.27 3hr7B1 ILE 161 HG23 0.17 -0.00 -0.04 -0.04 0.93 1.01 3hr7B1 ILE 161 HD13 -0.01 -0.04 -0.09 -0.04 0.88 0.70 3hr7B1 ALA 162 H 0.01 0.33 -0.32 -0.55 8.40 7.87 3hr7B1 ALA 162 HA 0.02 0.08 0.29 -0.75 4.34 3.98 3hr7B1 ALA 162 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.41