============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 6 1.000 146.481-143.474-103.528 -99.200 -91.000 HIS 17 0.900 126.345-151.979-107.543 -99.200 -91.000 PHE 21 1.000 130.473-160.088 -91.935 -99.200 -91.000 PHE 29 1.000 131.950-157.539 -82.284 -99.200 -91.000 PHE 34 1.000 147.051-156.920 -82.077 -99.200 -91.000 PHE 43 1.000 154.912-149.596 -91.875 -99.200 -91.000 TYR 48 0.840 149.760-142.619 -99.584 -99.200 -91.000 PHE 70 1.000 158.187-155.441 -92.042 -99.200 -91.000 PHE 83 1.000 133.673-158.520 -86.834 -99.200 -91.000 HIS 99 0.900 152.943-150.853-105.219 -99.200 -91.000 PHE 110 1.000 168.487-152.104-107.060 -99.200 -91.000 HIS 117 0.900 177.086-142.706 -95.693 -99.200 -91.000 PHE 134 1.000 151.044-146.248-102.342 -99.200 -91.000 TYR 137 0.840 155.081-142.524 -98.416 -99.200 -91.000 HIS 147 0.900 165.737-137.321-112.314 -99.200 -91.000 HIS 161 0.900 162.717-134.314-125.767 -99.200 -91.000 HIS 164 0.900 163.178-133.693-136.280 -99.200 -91.000 PHE 171 1.000 166.035-126.123-127.941 -99.200 -91.000 HIS 174 0.900 167.172-118.062-128.711 -99.200 -91.000 PHE 181 1.000 164.949-116.526-112.226 -99.200 -91.000 PHE 192 1.000 184.702-137.678-123.693 -99.200 -91.000 TYR 222 0.840 185.310-131.545-121.576 -99.200 -91.000 HIS 226 0.900 188.060-127.135-119.599 -99.200 -91.000 TYR 227 0.840 181.636-126.508-119.579 -99.200 -91.000 PHE 229 1.000 180.037-124.815-108.442 -99.200 -91.000 TYR 246 0.840 177.552-147.984-114.330 -99.200 -91.000 HIS 261 0.900 161.195-150.619-114.102 -99.200 -91.000 PHE 265 1.000 150.932-156.104-103.578 -99.200 -91.000 HIS 269 0.900 148.623-162.746 -91.083 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b7qA1 MET 1 HA -0.05 -0.06 0.24 -0.75 4.52 3.90 2b7qA1 MET 1 HB2 -0.01 0.10 0.09 -0.04 2.15 2.28 2b7qA1 MET 1 HB3 -0.03 -0.29 -0.04 -0.04 2.03 1.63 2b7qA1 MET 1 HG2 -0.03 0.09 0.03 -0.04 2.63 2.68 2b7qA1 MET 1 HG3 -0.03 0.07 0.00 -0.04 2.56 2.56 2b7qA1 MET 1 HE3 -0.06 0.03 -0.00 -0.04 2.10 2.02 2b7qA1 GLU 2 H -0.06 0.15 0.12 -0.55 8.60 8.26 2b7qA1 GLU 2 HA -0.01 0.22 0.63 -0.75 4.29 4.37 2b7qA1 GLU 2 HB2 -0.07 -0.03 0.07 -0.04 2.09 2.03 2b7qA1 GLU 2 HB3 -0.02 0.01 0.09 -0.04 1.99 2.03 2b7qA1 GLU 2 HG2 -0.02 0.02 0.02 -0.04 2.34 2.32 2b7qA1 GLU 2 HG3 -0.02 0.07 -0.03 -0.04 2.34 2.33 2b7qA1 ILE 3 H -0.08 0.08 -0.13 -0.55 8.25 7.57 2b7qA1 ILE 3 HA 0.05 0.21 0.86 -0.75 4.18 4.55 2b7qA1 ILE 3 HB -0.13 -0.01 0.11 -0.04 1.89 1.82 2b7qA1 ILE 3 HG12 -0.23 -0.04 -0.04 -0.04 1.49 1.14 2b7qA1 ILE 3 HG13 -0.12 0.07 -0.38 -0.04 1.21 0.74 2b7qA1 ILE 3 HG23 -0.35 0.00 -0.10 -0.04 0.93 0.44 2b7qA1 ILE 3 HD13 -0.74 0.02 -0.11 -0.04 0.88 0.01 2b7qA1 ARG 4 H 0.00 0.26 -0.45 -0.55 8.46 7.72 2b7qA1 ARG 4 HA 0.04 0.07 0.29 -0.75 4.34 3.98 2b7qA1 ARG 4 HB2 0.00 0.15 0.07 -0.04 1.90 2.09 2b7qA1 ARG 4 HB3 0.02 0.04 -0.03 -0.04 1.80 1.78 2b7qA1 ARG 4 HG2 0.02 -0.00 0.01 -0.04 1.67 1.66 2b7qA1 ARG 4 HG3 0.01 -0.03 0.02 -0.04 1.67 1.62 2b7qA1 ARG 4 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 2b7qA1 ARG 4 HD3 0.01 0.03 -0.00 -0.04 3.22 3.21 2b7qA1 THR 5 H 0.06 0.16 -0.26 -0.55 8.28 7.70 2b7qA1 THR 5 HA 0.04 0.12 0.45 -0.75 4.39 4.25 2b7qA1 THR 5 HB 0.03 0.03 -0.00 -0.04 4.32 4.34 2b7qA1 THR 5 HG23 0.03 0.03 -0.00 -0.04 1.22 1.24 2b7qA1 PHE 6 H 0.23 0.09 -0.18 -0.55 8.34 7.92 2b7qA1 PHE 6 HA 0.03 0.04 0.36 -0.75 4.62 4.29 2b7qA1 PHE 6 HB2 0.10 -0.01 0.15 -0.04 3.15 3.34 2b7qA1 PHE 6 HB3 0.14 0.15 0.15 -0.04 3.06 3.46 2b7qA1 PHE 6 HD2 0.11 0.02 -0.12 -0.04 7.28 7.25 2b7qA1 PHE 6 HE2 -0.18 0.07 0.04 -0.04 7.38 7.27 2b7qA1 PHE 6 HZ -0.75 0.03 0.01 -0.04 7.32 6.57 2b7qA1 LEU 7 H 0.32 0.39 -0.35 -0.55 8.37 8.18 2b7qA1 LEU 7 HA 0.16 0.00 0.41 -0.75 4.35 4.16 2b7qA1 LEU 7 HB2 0.13 0.19 0.08 -0.04 1.64 1.99 2b7qA1 LEU 7 HB3 0.11 0.00 -0.05 -0.04 1.64 1.66 2b7qA1 LEU 7 HG 0.15 -0.02 -0.05 -0.04 1.64 1.68 2b7qA1 LEU 7 HD13 0.27 -0.01 -0.04 -0.04 0.93 1.10 2b7qA1 LEU 7 HD23 0.45 0.08 -0.01 -0.04 0.89 1.38 2b7qA1 GLU 8 H 0.06 0.37 -0.04 -0.55 8.60 8.45 2b7qA1 GLU 8 HA 0.00 0.01 0.37 -0.75 4.29 3.92 2b7qA1 GLU 8 HB2 0.02 0.03 0.33 -0.04 2.09 2.44 2b7qA1 GLU 8 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.97 2b7qA1 GLU 8 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 2b7qA1 GLU 8 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 2b7qA1 ARG 9 H -0.06 0.67 -0.20 -0.55 8.46 8.32 2b7qA1 ARG 9 HA -0.07 0.01 0.47 -0.75 4.34 3.99 2b7qA1 ARG 9 HB2 -0.18 0.13 0.11 -0.04 1.90 1.93 2b7qA1 ARG 9 HB3 -0.14 -0.03 -0.02 -0.04 1.80 1.56 2b7qA1 ARG 9 HG2 -0.06 -0.01 -0.00 -0.04 1.67 1.56 2b7qA1 ARG 9 HG3 -0.04 -0.01 -0.04 -0.04 1.67 1.53 2b7qA1 ARG 9 HD2 -0.06 -0.03 -0.09 -0.04 3.22 3.00 2b7qA1 ARG 9 HD3 -0.07 0.00 -0.03 -0.04 3.22 3.09 2b7qA1 ALA 10 H -0.21 0.54 0.02 -0.55 8.40 8.20 2b7qA1 ALA 10 HA -0.18 -0.02 0.38 -0.75 4.34 3.76 2b7qA1 ALA 10 HB3 -0.23 0.01 0.14 -0.04 1.41 1.29 2b7qA1 LEU 11 H -0.05 0.56 -0.30 -0.55 8.37 8.03 2b7qA1 LEU 11 HA -0.03 0.02 0.46 -0.75 4.35 4.05 2b7qA1 LEU 11 HB2 -0.01 0.19 0.08 -0.04 1.64 1.86 2b7qA1 LEU 11 HB3 -0.02 0.00 -0.08 -0.04 1.64 1.50 2b7qA1 LEU 11 HG 0.00 -0.04 -0.06 -0.04 1.64 1.51 2b7qA1 LEU 11 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 2b7qA1 LEU 11 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 2b7qA1 LYS 12 H -0.05 0.43 -0.05 -0.55 8.42 8.20 2b7qA1 LYS 12 HA -0.04 0.02 0.49 -0.75 4.32 4.04 2b7qA1 LYS 12 HB2 -0.04 0.04 0.13 -0.04 1.87 1.97 2b7qA1 LYS 12 HB3 -0.05 0.12 0.23 -0.04 1.79 2.05 2b7qA1 LYS 12 HG2 -0.06 -0.02 -0.31 -0.04 1.46 1.04 2b7qA1 LYS 12 HG3 -0.05 0.01 -0.01 -0.04 1.46 1.36 2b7qA1 LYS 12 HD2 -0.05 -0.02 -0.05 -0.04 1.69 1.54 2b7qA1 LYS 12 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 2b7qA1 LYS 12 HE2 -0.05 0.04 0.02 -0.04 2.99 2.96 2b7qA1 LYS 12 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 2b7qA1 GLU 13 H -0.07 0.53 -0.06 -0.55 8.60 8.45 2b7qA1 GLU 13 HA -0.06 0.01 0.32 -0.75 4.29 3.80 2b7qA1 GLU 13 HB2 -0.06 -0.04 0.11 -0.04 2.09 2.06 2b7qA1 GLU 13 HB3 -0.08 0.01 0.10 -0.04 1.99 1.99 2b7qA1 GLU 13 HG2 -0.08 0.29 0.05 -0.04 2.34 2.56 2b7qA1 GLU 13 HG3 -0.06 -0.02 -0.22 -0.04 2.34 2.00 2b7qA1 ASP 14 H -0.04 0.21 -0.81 -0.55 8.40 7.20 2b7qA1 ASP 14 HA -0.03 0.13 0.81 -0.75 4.63 4.79 2b7qA1 ASP 14 HB2 -0.03 0.01 0.01 -0.04 2.71 2.66 2b7qA1 ASP 14 HB3 -0.02 0.12 0.07 -0.04 2.70 2.83 2b7qA1 LEU 15 H -0.03 0.29 0.14 -0.55 8.37 8.22 2b7qA1 LEU 15 HA -0.01 -0.00 0.62 -0.75 4.35 4.20 2b7qA1 LEU 15 HB2 -0.03 0.06 0.17 -0.04 1.64 1.80 2b7qA1 LEU 15 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.55 2b7qA1 LEU 15 HG -0.01 0.07 0.02 -0.04 1.64 1.67 2b7qA1 LEU 15 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.75 2b7qA1 LEU 15 HD23 -0.01 -0.04 0.07 -0.04 0.89 0.87 2b7qA1 GLY 16 H -0.05 0.69 -0.03 -0.55 8.43 8.49 2b7qA1 GLY 16 HA2 -0.12 0.04 0.24 -0.51 4.01 3.65 2b7qA1 GLY 16 HA3 -0.10 -0.04 0.26 -0.51 4.01 3.62 2b7qA1 HIS 17 H -0.13 0.08 0.15 -0.55 8.41 7.96 2b7qA1 HIS 17 HA -0.01 0.01 0.39 -0.75 4.63 4.26 2b7qA1 HIS 17 HB2 -0.01 0.03 0.10 -0.04 3.26 3.34 2b7qA1 HIS 17 HB3 -0.01 0.01 0.08 -0.04 3.20 3.23 2b7qA1 HIS 17 HD2 -0.01 0.01 0.04 -0.04 6.97 6.97 2b7qA1 HIS 17 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69 2b7qA1 GLY 18 H 0.04 0.44 -0.34 -0.55 8.43 8.03 2b7qA1 GLY 18 HA2 0.01 -0.09 0.30 -0.51 4.01 3.72 2b7qA1 GLY 18 HA3 0.03 0.15 0.79 -0.51 4.01 4.47 2b7qA1 ASP 19 H 0.01 0.07 0.14 -0.55 8.40 8.06 2b7qA1 ASP 19 HA 0.02 0.06 0.42 -0.75 4.63 4.38 2b7qA1 ASP 19 HB2 0.01 0.09 0.16 -0.04 2.71 2.93 2b7qA1 ASP 19 HB3 0.01 -0.03 0.07 -0.04 2.70 2.70 2b7qA1 LEU 20 H 0.04 0.10 0.23 -0.55 8.37 8.19 2b7qA1 LEU 20 HA 0.02 0.26 0.70 -0.75 4.35 4.57 2b7qA1 LEU 20 HB2 0.04 -0.04 0.17 -0.04 1.64 1.77 2b7qA1 LEU 20 HB3 0.04 -0.00 0.02 -0.04 1.64 1.66 2b7qA1 LEU 20 HG 0.03 0.09 0.02 -0.04 1.64 1.74 2b7qA1 LEU 20 HD13 0.02 -0.00 0.02 -0.04 0.93 0.93 2b7qA1 LEU 20 HD23 0.01 0.02 0.03 -0.04 0.89 0.90 2b7qA1 PHE 21 H 0.15 0.08 0.04 -0.55 8.34 8.06 2b7qA1 PHE 21 HA -0.03 0.11 0.38 -0.75 4.62 4.32 2b7qA1 PHE 21 HB2 -0.06 0.04 0.12 -0.04 3.15 3.21 2b7qA1 PHE 21 HB3 -0.09 -0.01 0.07 -0.04 3.06 2.98 2b7qA1 PHE 21 HD2 -0.13 0.02 -0.01 -0.04 7.28 7.11 2b7qA1 PHE 21 HE2 -0.27 0.01 -0.04 -0.04 7.38 7.03 2b7qA1 PHE 21 HZ 0.07 0.01 -0.03 -0.04 7.32 7.33 2b7qA1 GLU 22 H -0.03 0.10 -0.32 -0.55 8.60 7.80 2b7qA1 GLU 22 HA -0.38 -0.01 0.29 -0.75 4.29 3.43 2b7qA1 GLU 22 HB2 -0.11 0.08 -0.00 -0.04 2.09 2.01 2b7qA1 GLU 22 HB3 -0.11 -0.11 0.02 -0.04 1.99 1.75 2b7qA1 GLU 22 HG2 -0.03 -0.16 -0.13 -0.04 2.34 1.98 2b7qA1 GLU 22 HG3 -0.05 0.18 -0.18 -0.04 2.34 2.25 2b7qA1 ARG 23 H -0.09 0.29 -0.59 -0.55 8.46 7.51 2b7qA1 ARG 23 HA -0.07 0.07 0.42 -0.75 4.34 4.01 2b7qA1 ARG 23 HB2 -0.04 0.04 0.08 -0.04 1.90 1.94 2b7qA1 ARG 23 HB3 -0.04 -0.03 0.03 -0.04 1.80 1.72 2b7qA1 ARG 23 HG2 -0.03 -0.02 -0.00 -0.04 1.67 1.58 2b7qA1 ARG 23 HG3 -0.03 0.02 0.07 -0.04 1.67 1.69 2b7qA1 ARG 23 HD2 -0.01 0.04 0.01 -0.04 3.22 3.22 2b7qA1 ARG 23 HD3 -0.01 -0.02 0.07 -0.04 3.22 3.21 2b7qA1 VAL 24 H -0.15 0.21 -0.05 -0.55 8.24 7.71 2b7qA1 VAL 24 HA -0.06 0.08 0.51 -0.75 4.13 3.91 2b7qA1 VAL 24 HB -0.01 -0.05 0.02 -0.04 2.12 2.03 2b7qA1 VAL 24 HG13 0.01 0.01 0.04 -0.04 0.97 0.99 2b7qA1 VAL 24 HG23 -0.16 0.13 0.10 -0.04 0.95 0.98 2b7qA1 LEU 25 H -0.49 0.30 -0.03 -0.55 8.37 7.60 2b7qA1 LEU 25 HA -0.20 -0.10 0.32 -0.75 4.35 3.61 2b7qA1 LEU 25 HB2 -0.88 0.01 0.02 -0.04 1.64 0.74 2b7qA1 LEU 25 HB3 -0.32 0.14 -0.05 -0.04 1.64 1.37 2b7qA1 LEU 25 HG -0.24 -0.12 -0.11 -0.04 1.64 1.12 2b7qA1 LEU 25 HD13 -0.06 0.01 -0.51 -0.04 0.93 0.33 2b7qA1 LEU 25 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.72 2b7qA1 GLU 26 H -0.03 -0.03 0.14 -0.55 8.60 8.14 2b7qA1 GLU 26 HA -0.04 0.29 0.81 -0.75 4.29 4.60 2b7qA1 GLU 26 HB2 0.02 -0.12 0.21 -0.04 2.09 2.16 2b7qA1 GLU 26 HB3 0.01 -0.00 0.03 -0.04 1.99 1.99 2b7qA1 GLU 26 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 2b7qA1 GLU 26 HG3 -0.01 0.16 0.02 -0.04 2.34 2.46 2b7qA1 LYS 27 H 0.04 0.08 0.10 -0.55 8.42 8.08 2b7qA1 LYS 27 HA 0.02 0.24 0.99 -0.75 4.32 4.82 2b7qA1 LYS 27 HB2 0.10 -0.05 0.15 -0.04 1.87 2.03 2b7qA1 LYS 27 HB3 0.08 0.06 0.00 -0.04 1.79 1.89 2b7qA1 LYS 27 HG2 0.03 0.10 -0.08 -0.04 1.46 1.47 2b7qA1 LYS 27 HG3 0.04 -0.07 -0.13 -0.04 1.46 1.25 2b7qA1 LYS 27 HD2 0.05 -0.03 0.01 -0.04 1.69 1.68 2b7qA1 LYS 27 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 2b7qA1 LYS 27 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.97 2b7qA1 LYS 27 HE3 0.02 0.03 -0.02 -0.04 2.99 2.99 2b7qA1 ASP 28 H -0.00 0.25 0.09 -0.55 8.40 8.19 2b7qA1 ASP 28 HA -0.13 0.01 0.67 -0.75 4.63 4.42 2b7qA1 ASP 28 HB2 -0.07 0.10 0.05 -0.04 2.71 2.75 2b7qA1 ASP 28 HB3 -0.03 0.07 0.12 -0.04 2.70 2.81 2b7qA1 PHE 29 H -0.54 0.08 0.28 -0.55 8.34 7.60 2b7qA1 PHE 29 HA 0.04 0.24 0.83 -0.75 4.62 4.98 2b7qA1 PHE 29 HB2 0.01 0.00 0.10 -0.04 3.15 3.23 2b7qA1 PHE 29 HB3 0.02 0.09 -0.11 -0.04 3.06 3.01 2b7qA1 PHE 29 HD2 0.00 0.07 -0.46 -0.04 7.28 6.86 2b7qA1 PHE 29 HE2 -0.21 -0.01 -0.04 -0.04 7.38 7.08 2b7qA1 PHE 29 HZ -0.81 -0.00 0.00 -0.04 7.32 6.46 2b7qA1 LYS 30 H 0.29 0.23 0.13 -0.55 8.42 8.51 2b7qA1 LYS 30 HA 0.18 0.10 0.82 -0.75 4.32 4.67 2b7qA1 LYS 30 HB2 0.10 0.00 0.14 -0.04 1.87 2.07 2b7qA1 LYS 30 HB3 0.09 0.10 -0.10 -0.04 1.79 1.84 2b7qA1 LYS 30 HG2 0.07 -0.03 -0.17 -0.04 1.46 1.29 2b7qA1 LYS 30 HG3 0.10 -0.08 -0.11 -0.04 1.46 1.32 2b7qA1 LYS 30 HD2 0.05 0.02 -0.03 -0.04 1.69 1.68 2b7qA1 LYS 30 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 2b7qA1 LYS 30 HE2 0.04 0.03 -0.08 -0.04 2.99 2.94 2b7qA1 LYS 30 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 2b7qA1 ALA 31 H 0.23 0.33 0.14 -0.55 8.40 8.56 2b7qA1 ALA 31 HA 0.10 0.20 0.89 -0.75 4.34 4.78 2b7qA1 ALA 31 HB3 0.30 -0.03 0.07 -0.04 1.41 1.70 2b7qA1 THR 32 H 0.05 0.12 0.20 -0.55 8.28 8.10 2b7qA1 THR 32 HA -0.03 0.22 1.05 -0.75 4.39 4.88 2b7qA1 THR 32 HB -0.04 -0.00 -0.02 -0.04 4.32 4.21 2b7qA1 THR 32 HG23 -0.27 0.05 -0.04 -0.04 1.22 0.92 2b7qA1 ALA 33 H -0.23 0.68 0.37 -0.55 8.40 8.67 2b7qA1 ALA 33 HA -0.06 0.28 0.71 -0.75 4.34 4.52 2b7qA1 ALA 33 HB3 0.02 -0.02 -0.13 -0.04 1.41 1.23 2b7qA1 PHE 34 H 0.16 0.46 0.41 -0.55 8.34 8.81 2b7qA1 PHE 34 HA -0.00 0.56 1.21 -0.75 4.62 5.63 2b7qA1 PHE 34 HB2 -0.05 -0.02 0.14 -0.04 3.15 3.19 2b7qA1 PHE 34 HB3 -0.03 -0.17 0.14 -0.04 3.06 2.96 2b7qA1 PHE 34 HD2 -0.01 0.06 -0.01 -0.04 7.28 7.28 2b7qA1 PHE 34 HE2 0.00 0.08 -0.06 -0.04 7.38 7.36 2b7qA1 PHE 34 HZ 0.00 -0.00 -0.06 -0.04 7.32 7.22 2b7qA1 VAL 35 H 0.13 0.01 0.22 -0.55 8.24 8.06 2b7qA1 VAL 35 HA -0.02 0.36 1.14 -0.75 4.13 4.86 2b7qA1 VAL 35 HB 0.08 -0.14 0.17 -0.04 2.12 2.19 2b7qA1 VAL 35 HG13 0.05 0.02 0.02 -0.04 0.97 1.02 2b7qA1 VAL 35 HG23 0.04 0.03 -0.18 -0.04 0.95 0.81 2b7qA1 ARG 36 H -0.11 0.08 -0.06 -0.55 8.46 7.82 2b7qA1 ARG 36 HA -0.07 0.26 0.41 -0.75 4.34 4.19 2b7qA1 ARG 36 HB2 -0.27 -0.05 0.04 -0.04 1.90 1.59 2b7qA1 ARG 36 HB3 -0.03 0.13 -0.06 -0.04 1.80 1.80 2b7qA1 ARG 36 HG2 -0.04 0.01 -0.23 -0.04 1.67 1.37 2b7qA1 ARG 36 HG3 -0.07 -0.05 -0.33 -0.04 1.67 1.18 2b7qA1 ARG 36 HD2 -0.09 -0.05 -0.04 -0.04 3.22 3.00 2b7qA1 ARG 36 HD3 -0.04 0.01 -0.05 -0.04 3.22 3.10 2b7qA1 ALA 37 H -0.13 0.15 0.23 -0.55 8.40 8.11 2b7qA1 ALA 37 HA -0.11 0.24 0.84 -0.75 4.34 4.56 2b7qA1 ALA 37 HB3 -0.52 -0.00 0.01 -0.04 1.41 0.86 2b7qA1 LYS 38 H -0.03 0.43 0.11 -0.55 8.42 8.38 2b7qA1 LYS 38 HA 0.02 0.01 0.56 -0.75 4.32 4.16 2b7qA1 LYS 38 HB2 0.05 -0.04 -0.26 -0.04 1.87 1.58 2b7qA1 LYS 38 HB3 0.02 -0.00 0.12 -0.04 1.79 1.89 2b7qA1 LYS 38 HG2 0.06 -0.00 -0.06 -0.04 1.46 1.41 2b7qA1 LYS 38 HG3 0.20 0.07 -0.97 -0.04 1.46 0.71 2b7qA1 LYS 38 HD2 -0.12 -0.00 -0.29 -0.04 1.69 1.24 2b7qA1 LYS 38 HD3 0.07 -0.03 -0.34 -0.04 1.68 1.34 2b7qA1 LYS 38 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.83 2b7qA1 LYS 38 HE3 -0.15 0.00 -0.07 -0.04 2.99 2.74 2b7qA1 GLN 39 H 0.00 0.10 -0.04 -0.55 8.47 7.99 2b7qA1 GLN 39 HA 0.07 0.02 0.53 -0.75 4.36 4.23 2b7qA1 GLN 39 HB2 0.07 0.16 0.03 -0.04 2.15 2.37 2b7qA1 GLN 39 HB3 0.11 -0.05 0.00 -0.04 2.02 2.04 2b7qA1 GLN 39 HG2 0.12 0.27 -0.10 -0.04 2.40 2.65 2b7qA1 GLN 39 HG3 0.08 -0.02 0.10 -0.04 2.39 2.50 2b7qA1 GLN 39 HE21 0.07 0.02 0.05 -0.04 6.97 7.07 2b7qA1 GLN 39 HE22 0.07 0.04 0.04 -0.04 7.69 7.80 2b7qA1 GLU 40 H 0.11 0.07 0.17 -0.55 8.60 8.40 2b7qA1 GLU 40 HA 0.38 0.04 0.39 -0.75 4.29 4.35 2b7qA1 GLU 40 HB2 0.13 0.17 0.25 -0.04 2.09 2.61 2b7qA1 GLU 40 HB3 0.11 -0.10 0.29 -0.04 1.99 2.25 2b7qA1 GLU 40 HG2 0.08 -0.08 0.12 -0.04 2.34 2.42 2b7qA1 GLU 40 HG3 0.09 0.04 -0.08 -0.04 2.34 2.34 2b7qA1 GLY 41 H 0.20 0.51 0.41 -0.55 8.43 9.00 2b7qA1 GLY 41 HA2 -0.05 -0.03 0.41 -0.51 4.01 3.83 2b7qA1 GLY 41 HA3 0.01 0.11 0.53 -0.51 4.01 4.15 2b7qA1 VAL 42 H -0.20 0.04 0.16 -0.55 8.24 7.70 2b7qA1 VAL 42 HA -0.35 0.21 0.69 -0.75 4.13 3.92 2b7qA1 VAL 42 HB -0.13 -0.03 0.07 -0.04 2.12 1.99 2b7qA1 VAL 42 HG13 -0.12 -0.04 -0.29 -0.04 0.97 0.48 2b7qA1 VAL 42 HG23 -0.09 -0.10 0.01 -0.04 0.95 0.73 2b7qA1 PHE 43 H -0.04 0.27 0.11 -0.55 8.34 8.13 2b7qA1 PHE 43 HA -0.05 0.05 0.74 -0.75 4.62 4.60 2b7qA1 PHE 43 HB2 0.05 0.08 -0.22 -0.04 3.15 3.01 2b7qA1 PHE 43 HB3 -0.05 0.10 -0.01 -0.04 3.06 3.06 2b7qA1 PHE 43 HD2 0.18 -0.10 -0.23 -0.04 7.28 7.09 2b7qA1 PHE 43 HE2 0.09 -0.18 -0.14 -0.04 7.38 7.12 2b7qA1 PHE 43 HZ 0.08 -0.09 -0.13 -0.04 7.32 7.15 2b7qA1 SER 44 H -0.39 0.27 0.16 -0.55 8.46 7.95 2b7qA1 SER 44 HA -0.13 0.03 0.94 -0.75 4.49 4.57 2b7qA1 SER 44 HB2 -0.28 0.16 -0.09 -0.04 3.95 3.69 2b7qA1 SER 44 HB3 -0.36 0.07 -0.34 -0.04 3.93 3.26 2b7qA1 GLY 45 H -0.06 0.10 0.19 -0.55 8.43 8.10 2b7qA1 GLY 45 HA2 0.47 -0.03 0.31 -0.51 4.01 4.25 2b7qA1 GLY 45 HA3 -0.02 0.31 0.72 -0.51 4.01 4.51 2b7qA1 GLU 46 H 0.23 0.07 -0.03 -0.55 8.60 8.33 2b7qA1 GLU 46 HA 0.32 0.19 0.34 -0.75 4.29 4.39 2b7qA1 GLU 46 HB2 0.61 0.18 0.02 -0.04 2.09 2.86 2b7qA1 GLU 46 HB3 0.26 -0.15 0.17 -0.04 1.99 2.23 2b7qA1 GLU 46 HG2 0.16 -0.03 -0.24 -0.04 2.34 2.20 2b7qA1 GLU 46 HG3 0.21 0.13 -0.14 -0.04 2.34 2.50 2b7qA1 LYS 47 H 0.21 0.09 -0.01 -0.55 8.42 8.15 2b7qA1 LYS 47 HA 0.00 0.10 0.27 -0.75 4.32 3.94 2b7qA1 LYS 47 HB2 -0.08 0.06 0.11 -0.04 1.87 1.91 2b7qA1 LYS 47 HB3 -0.31 -0.08 0.05 -0.04 1.79 1.41 2b7qA1 LYS 47 HG2 -0.37 -0.01 -0.31 -0.04 1.46 0.73 2b7qA1 LYS 47 HG3 -0.18 0.05 -0.00 -0.04 1.46 1.29 2b7qA1 LYS 47 HD2 -0.73 -0.02 -0.04 -0.04 1.69 0.86 2b7qA1 LYS 47 HD3 -0.43 -0.03 -0.06 -0.04 1.68 1.12 2b7qA1 LYS 47 HE2 -0.16 0.04 -0.00 -0.04 2.99 2.82 2b7qA1 LYS 47 HE3 -0.21 0.00 0.01 -0.04 2.99 2.75 2b7qA1 TYR 48 H 0.22 0.04 -0.40 -0.55 8.29 7.61 2b7qA1 TYR 48 HA 0.00 -0.00 0.37 -0.75 4.56 4.18 2b7qA1 TYR 48 HB2 0.14 0.12 0.08 -0.04 3.06 3.36 2b7qA1 TYR 48 HB3 0.14 0.04 -0.05 -0.04 2.98 3.07 2b7qA1 TYR 48 HD2 -0.04 -0.04 -0.00 -0.04 7.15 7.02 2b7qA1 TYR 48 HE2 -0.78 0.01 -0.01 -0.04 6.85 6.03 2b7qA1 ALA 49 H 0.22 0.56 -0.03 -0.55 8.40 8.59 2b7qA1 ALA 49 HA 0.13 -0.02 0.33 -0.75 4.34 4.03 2b7qA1 ALA 49 HB3 0.14 0.03 0.08 -0.04 1.41 1.63 2b7qA1 LEU 50 H 0.10 0.57 -0.37 -0.55 8.37 8.13 2b7qA1 LEU 50 HA 0.06 0.03 0.36 -0.75 4.35 4.05 2b7qA1 LEU 50 HB2 0.04 0.15 0.07 -0.04 1.64 1.85 2b7qA1 LEU 50 HB3 0.02 -0.02 -0.08 -0.04 1.64 1.52 2b7qA1 LEU 50 HG 0.05 -0.05 -0.10 -0.04 1.64 1.50 2b7qA1 LEU 50 HD13 0.04 0.01 -0.05 -0.04 0.93 0.89 2b7qA1 LEU 50 HD23 0.10 0.01 -0.18 -0.04 0.89 0.78 2b7qA1 GLU 51 H 0.02 0.47 -0.01 -0.55 8.60 8.53 2b7qA1 GLU 51 HA 0.01 0.01 0.37 -0.75 4.29 3.92 2b7qA1 GLU 51 HB2 -0.06 -0.00 0.10 -0.04 2.09 2.09 2b7qA1 GLU 51 HB3 0.00 0.05 0.18 -0.04 1.99 2.19 2b7qA1 GLU 51 HG2 -0.04 -0.15 -0.13 -0.04 2.34 1.98 2b7qA1 GLU 51 HG3 0.03 0.03 -0.20 -0.04 2.34 2.16 2b7qA1 LEU 52 H 0.09 0.76 -0.01 -0.55 8.37 8.66 2b7qA1 LEU 52 HA 0.07 -0.02 0.31 -0.75 4.35 3.95 2b7qA1 LEU 52 HB2 0.12 -0.07 0.01 -0.04 1.64 1.66 2b7qA1 LEU 52 HB3 0.10 0.11 0.07 -0.04 1.64 1.88 2b7qA1 LEU 52 HG 0.06 0.04 -0.33 -0.04 1.64 1.37 2b7qA1 LEU 52 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.79 2b7qA1 LEU 52 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.77 2b7qA1 LEU 53 H 0.06 0.58 -0.22 -0.55 8.37 8.24 2b7qA1 LEU 53 HA 0.03 -0.06 0.30 -0.75 4.35 3.87 2b7qA1 LEU 53 HB2 0.04 0.15 0.16 -0.04 1.64 1.96 2b7qA1 LEU 53 HB3 0.03 0.08 -0.09 -0.04 1.64 1.62 2b7qA1 LEU 53 HG 0.06 0.16 0.07 -0.04 1.64 1.89 2b7qA1 LEU 53 HD13 0.05 -0.03 -0.17 -0.04 0.93 0.73 2b7qA1 LEU 53 HD23 0.03 -0.04 -0.12 -0.04 0.89 0.72 2b7qA1 GLU 54 H 0.03 0.59 -0.03 -0.55 8.60 8.64 2b7qA1 GLU 54 HA 0.02 0.04 0.53 -0.75 4.29 4.12 2b7qA1 GLU 54 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 2b7qA1 GLU 54 HB3 0.01 0.08 0.13 -0.04 1.99 2.17 2b7qA1 GLU 54 HG2 0.01 0.02 -0.25 -0.04 2.34 2.07 2b7qA1 GLU 54 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 2b7qA1 MET 55 H 0.02 0.59 -0.19 -0.55 8.47 8.35 2b7qA1 MET 55 HA 0.01 -0.02 0.42 -0.75 4.52 4.19 2b7qA1 MET 55 HB2 0.03 0.03 0.08 -0.04 2.15 2.25 2b7qA1 MET 55 HB3 0.03 0.23 0.16 -0.04 2.03 2.41 2b7qA1 MET 55 HG2 0.02 -0.00 -0.03 -0.04 2.63 2.58 2b7qA1 MET 55 HG3 0.02 -0.05 0.06 -0.04 2.56 2.54 2b7qA1 MET 55 HE3 0.03 -0.01 -0.22 -0.04 2.10 1.86 2b7qA1 THR 56 H 0.02 0.28 -0.45 -0.55 8.28 7.58 2b7qA1 THR 56 HA 0.01 0.16 0.79 -0.75 4.39 4.60 2b7qA1 THR 56 HB 0.02 0.00 -0.11 -0.04 4.32 4.19 2b7qA1 THR 56 HG23 0.01 -0.03 -0.00 -0.04 1.22 1.15 2b7qA1 GLY 57 H 0.01 0.28 -0.18 -0.55 8.43 8.00 2b7qA1 GLY 57 HA2 0.01 0.04 0.29 -0.51 4.01 3.83 2b7qA1 GLY 57 HA3 0.01 0.05 0.61 -0.51 4.01 4.17 2b7qA1 ILE 58 H 0.02 0.68 0.14 -0.55 8.25 8.54 2b7qA1 ILE 58 HA 0.02 0.12 0.83 -0.75 4.18 4.39 2b7qA1 ILE 58 HB 0.02 0.04 0.05 -0.04 1.89 1.96 2b7qA1 ILE 58 HG12 0.02 -0.03 -0.27 -0.04 1.49 1.16 2b7qA1 ILE 58 HG13 0.02 0.03 -0.52 -0.04 1.21 0.69 2b7qA1 ILE 58 HG23 0.01 -0.02 -0.34 -0.04 0.93 0.54 2b7qA1 ILE 58 HD13 0.02 -0.00 -0.21 -0.04 0.88 0.64 2b7qA1 GLU 59 H 0.01 0.63 0.24 -0.55 8.60 8.94 2b7qA1 GLU 59 HA 0.01 0.07 0.57 -0.75 4.29 4.19 2b7qA1 GLU 59 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 2b7qA1 GLU 59 HB3 0.00 0.07 0.24 -0.04 1.99 2.26 2b7qA1 GLU 59 HG2 0.00 -0.02 -0.31 -0.04 2.34 1.97 2b7qA1 GLU 59 HG3 0.01 0.01 -0.03 -0.04 2.34 2.29 2b7qA1 CYS 60 H 0.01 0.19 0.07 -0.55 8.50 8.22 2b7qA1 CYS 60 HA 0.00 0.14 0.82 -0.75 4.58 4.78 2b7qA1 CYS 60 HB2 0.03 0.03 -0.05 -0.04 2.97 2.93 2b7qA1 CYS 60 HB3 0.02 -0.01 0.13 -0.04 2.97 3.08 2b7qA1 VAL 61 H -0.02 0.38 0.11 -0.55 8.24 8.15 2b7qA1 VAL 61 HA 0.00 0.01 0.37 -0.75 4.13 3.75 2b7qA1 VAL 61 HB -0.03 0.11 0.24 -0.04 2.12 2.40 2b7qA1 VAL 61 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.83 2b7qA1 VAL 61 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.86 2b7qA1 GLN 62 H -0.01 0.21 0.14 -0.55 8.47 8.27 2b7qA1 GLN 62 HA 0.01 0.26 0.96 -0.75 4.36 4.83 2b7qA1 GLN 62 HB2 0.04 0.01 -0.09 -0.04 2.15 2.07 2b7qA1 GLN 62 HB3 0.05 -0.14 -0.01 -0.04 2.02 1.88 2b7qA1 GLN 62 HG2 0.02 0.07 -0.09 -0.04 2.40 2.35 2b7qA1 GLN 62 HG3 0.02 0.04 0.03 -0.04 2.39 2.44 2b7qA1 GLN 62 HE21 0.05 -0.01 -0.05 -0.04 6.97 6.92 2b7qA1 GLN 62 HE22 0.04 0.01 -0.04 -0.04 7.69 7.66 2b7qA1 THR 63 H 0.00 0.31 0.15 -0.55 8.28 8.19 2b7qA1 THR 63 HA 0.00 0.29 0.78 -0.75 4.39 4.72 2b7qA1 THR 63 HB 0.01 -0.03 -0.12 -0.04 4.32 4.15 2b7qA1 THR 63 HG23 0.02 -0.02 -0.28 -0.04 1.22 0.90 2b7qA1 ILE 64 H -0.20 0.36 0.15 -0.55 8.25 8.01 2b7qA1 ILE 64 HA -0.13 0.10 0.93 -0.75 4.18 4.33 2b7qA1 ILE 64 HB -0.13 0.01 0.04 -0.04 1.89 1.76 2b7qA1 ILE 64 HG12 -0.52 0.21 -0.28 -0.04 1.49 0.86 2b7qA1 ILE 64 HG13 -0.17 -0.04 -0.05 -0.04 1.21 0.91 2b7qA1 ILE 64 HG23 -0.45 0.04 0.15 -0.04 0.93 0.64 2b7qA1 ILE 64 HD13 -0.06 -0.02 -0.17 -0.04 0.88 0.59 2b7qA1 LYS 65 H -0.09 0.12 0.10 -0.55 8.42 8.00 2b7qA1 LYS 65 HA -0.01 -0.10 0.31 -0.75 4.32 3.77 2b7qA1 LYS 65 HB2 -0.03 0.05 0.10 -0.04 1.87 1.95 2b7qA1 LYS 65 HB3 0.00 -0.02 0.08 -0.04 1.79 1.81 2b7qA1 LYS 65 HG2 -0.02 0.02 0.09 -0.04 1.46 1.51 2b7qA1 LYS 65 HG3 -0.01 0.03 0.05 -0.04 1.46 1.49 2b7qA1 LYS 65 HD2 0.02 -0.02 0.04 -0.04 1.69 1.68 2b7qA1 LYS 65 HD3 0.02 -0.05 0.01 -0.04 1.68 1.61 2b7qA1 LYS 65 HE2 0.00 0.02 0.01 -0.04 2.99 2.99 2b7qA1 LYS 65 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2b7qA1 ASP 66 H 0.11 -0.06 0.17 -0.55 8.40 8.07 2b7qA1 ASP 66 HA 0.46 0.22 0.45 -0.75 4.63 5.00 2b7qA1 ASP 66 HB2 0.11 0.01 0.18 -0.04 2.71 2.97 2b7qA1 ASP 66 HB3 0.06 -0.03 0.39 -0.04 2.70 3.08 2b7qA1 LYS 67 H 0.03 0.11 0.34 -0.55 8.42 8.35 2b7qA1 LYS 67 HA -0.03 0.22 0.46 -0.75 4.32 4.22 2b7qA1 LYS 67 HB2 0.00 0.03 -0.23 -0.04 1.87 1.63 2b7qA1 LYS 67 HB3 -0.01 0.03 0.12 -0.04 1.79 1.88 2b7qA1 LYS 67 HG2 -0.04 0.05 0.08 -0.04 1.46 1.52 2b7qA1 LYS 67 HG3 -0.00 -0.16 -0.03 -0.04 1.46 1.23 2b7qA1 LYS 67 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.57 2b7qA1 LYS 67 HD3 -0.01 0.07 -0.04 -0.04 1.68 1.66 2b7qA1 LYS 67 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.94 2b7qA1 LYS 67 HE3 -0.02 0.02 -0.08 -0.04 2.99 2.88 2b7qA1 GLU 68 H 0.01 0.32 -0.81 -0.55 8.60 7.58 2b7qA1 GLU 68 HA -0.03 0.05 0.71 -0.75 4.29 4.27 2b7qA1 GLU 68 HB2 -0.09 0.32 0.06 -0.04 2.09 2.34 2b7qA1 GLU 68 HB3 -0.05 -0.00 -0.01 -0.04 1.99 1.89 2b7qA1 GLU 68 HG2 -0.03 -0.06 0.07 -0.04 2.34 2.27 2b7qA1 GLU 68 HG3 -0.03 0.05 -0.02 -0.04 2.34 2.30 2b7qA1 ARG 69 H -0.04 0.10 0.20 -0.55 8.46 8.17 2b7qA1 ARG 69 HA -0.23 0.22 0.91 -0.75 4.34 4.49 2b7qA1 ARG 69 HB2 -0.03 -0.04 0.12 -0.04 1.90 1.90 2b7qA1 ARG 69 HB3 -0.04 0.00 -0.03 -0.04 1.80 1.70 2b7qA1 ARG 69 HG2 -0.04 -0.03 -0.02 -0.04 1.67 1.54 2b7qA1 ARG 69 HG3 -0.10 -0.01 -0.08 -0.04 1.67 1.44 2b7qA1 ARG 69 HD2 -0.08 0.06 -0.38 -0.04 3.22 2.78 2b7qA1 ARG 69 HD3 -0.04 -0.02 -0.00 -0.04 3.22 3.11 2b7qA1 PHE 70 H -0.27 0.63 0.36 -0.55 8.34 8.51 2b7qA1 PHE 70 HA 0.01 0.13 0.75 -0.75 4.62 4.76 2b7qA1 PHE 70 HB2 0.03 -0.08 0.04 -0.04 3.15 3.10 2b7qA1 PHE 70 HB3 0.01 0.07 -0.20 -0.04 3.06 2.89 2b7qA1 PHE 70 HD2 0.08 -0.13 -0.32 -0.04 7.28 6.87 2b7qA1 PHE 70 HE2 0.19 0.05 -0.10 -0.04 7.38 7.48 2b7qA1 PHE 70 HZ 0.08 -0.05 -0.08 -0.04 7.32 7.23 2b7qA1 LYS 71 H 0.18 0.24 0.16 -0.55 8.42 8.45 2b7qA1 LYS 71 HA 0.18 0.10 0.95 -0.75 4.32 4.79 2b7qA1 LYS 71 HB2 0.06 0.04 0.03 -0.04 1.87 1.96 2b7qA1 LYS 71 HB3 0.06 0.03 0.07 -0.04 1.79 1.91 2b7qA1 LYS 71 HG2 0.08 0.04 -0.09 -0.04 1.46 1.44 2b7qA1 LYS 71 HG3 0.10 -0.09 -0.36 -0.04 1.46 1.07 2b7qA1 LYS 71 HD2 0.04 0.01 -0.04 -0.04 1.69 1.66 2b7qA1 LYS 71 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 2b7qA1 LYS 71 HE2 0.04 0.00 -0.06 -0.04 2.99 2.93 2b7qA1 LYS 71 HE3 0.04 0.01 -0.08 -0.04 2.99 2.91 2b7qA1 PRO 72 HA -0.04 -0.09 0.12 -0.51 4.44 3.93 2b7qA1 PRO 72 HB2 0.02 0.11 -0.11 -0.04 2.28 2.25 2b7qA1 PRO 72 HB3 0.02 -0.01 -0.16 -0.04 2.02 1.84 2b7qA1 PRO 72 HG2 0.03 0.09 0.00 -0.04 2.03 2.11 2b7qA1 PRO 72 HG3 0.04 0.08 0.04 -0.04 2.03 2.14 2b7qA1 PRO 72 HD2 0.08 0.16 0.26 -0.04 3.68 4.14 2b7qA1 PRO 72 HD3 0.09 -0.15 0.21 -0.04 3.65 3.76 2b7qA1 LYS 73 H -0.01 0.28 0.01 -0.55 8.42 8.15 2b7qA1 LYS 73 HA -0.00 0.04 0.31 -0.75 4.32 3.92 2b7qA1 LYS 73 HB2 -0.00 0.22 -0.05 -0.04 1.87 2.00 2b7qA1 LYS 73 HB3 -0.01 -0.02 0.19 -0.04 1.79 1.90 2b7qA1 LYS 73 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 2b7qA1 LYS 73 HG3 0.01 -0.03 -0.20 -0.04 1.46 1.19 2b7qA1 LYS 73 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.63 2b7qA1 LYS 73 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2b7qA1 LYS 73 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2b7qA1 LYS 73 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.91 2b7qA1 ASP 74 H -0.08 0.03 -0.28 -0.55 8.40 7.53 2b7qA1 ASP 74 HA -0.04 0.13 0.71 -0.75 4.63 4.68 2b7qA1 ASP 74 HB2 -0.11 0.05 0.07 -0.04 2.71 2.68 2b7qA1 ASP 74 HB3 -0.03 0.02 -0.15 -0.04 2.70 2.50 2b7qA1 ALA 75 H -0.03 0.20 0.12 -0.55 8.40 8.15 2b7qA1 ALA 75 HA 0.01 -0.02 0.46 -0.75 4.34 4.04 2b7qA1 ALA 75 HB3 0.03 0.02 0.03 -0.04 1.41 1.44 2b7qA1 LEU 76 H 0.04 0.20 -0.01 -0.55 8.37 8.06 2b7qA1 LEU 76 HA -0.00 0.18 0.67 -0.75 4.35 4.44 2b7qA1 LEU 76 HB2 0.14 0.06 0.06 -0.04 1.64 1.86 2b7qA1 LEU 76 HB3 0.18 -0.03 0.06 -0.04 1.64 1.81 2b7qA1 LEU 76 HG -0.07 0.11 0.00 -0.04 1.64 1.64 2b7qA1 LEU 76 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.81 2b7qA1 LEU 76 HD23 -0.05 -0.01 -0.28 -0.04 0.89 0.51 2b7qA1 MET 77 H 0.11 -0.09 -0.01 -0.55 8.47 7.92 2b7qA1 MET 77 HA 0.05 0.37 0.53 -0.75 4.52 4.71 2b7qA1 MET 77 HB2 0.09 -0.09 -0.17 -0.04 2.15 1.94 2b7qA1 MET 77 HB3 0.04 -0.03 -0.13 -0.04 2.03 1.87 2b7qA1 MET 77 HG2 0.07 0.08 0.09 -0.04 2.63 2.82 2b7qA1 MET 77 HG3 0.12 0.21 0.11 -0.04 2.56 2.96 2b7qA1 MET 77 HE3 0.32 0.00 -0.10 -0.04 2.10 2.28 2b7qA1 GLU 78 H 0.00 0.46 0.18 -0.55 8.60 8.69 2b7qA1 GLU 78 HA -0.45 0.31 0.99 -0.75 4.29 4.39 2b7qA1 GLU 78 HB2 0.06 -0.01 0.04 -0.04 2.09 2.14 2b7qA1 GLU 78 HB3 -0.05 -0.17 0.26 -0.04 1.99 1.99 2b7qA1 GLU 78 HG2 -0.32 0.05 -0.10 -0.04 2.34 1.93 2b7qA1 GLU 78 HG3 -0.84 0.04 -0.02 -0.04 2.34 1.47 2b7qA1 ILE 79 H -0.17 0.50 0.17 -0.55 8.25 8.20 2b7qA1 ILE 79 HA -0.05 0.21 0.99 -0.75 4.18 4.58 2b7qA1 ILE 79 HB -0.01 0.03 -0.07 -0.04 1.89 1.80 2b7qA1 ILE 79 HG12 -0.07 0.12 -0.02 -0.04 1.49 1.48 2b7qA1 ILE 79 HG13 -0.04 -0.06 -0.28 -0.04 1.21 0.79 2b7qA1 ILE 79 HG23 0.00 -0.01 -0.19 -0.04 0.93 0.69 2b7qA1 ILE 79 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 2b7qA1 ARG 80 H -0.02 0.61 0.31 -0.55 8.46 8.81 2b7qA1 ARG 80 HA -0.01 0.13 0.93 -0.75 4.34 4.64 2b7qA1 ARG 80 HB2 -0.05 0.01 -0.07 -0.04 1.90 1.75 2b7qA1 ARG 80 HB3 -0.02 -0.06 0.03 -0.04 1.80 1.70 2b7qA1 ARG 80 HG2 0.02 -0.08 -0.33 -0.04 1.67 1.24 2b7qA1 ARG 80 HG3 0.02 0.30 -0.08 -0.04 1.67 1.87 2b7qA1 ARG 80 HD2 -0.00 -0.01 -0.13 -0.04 3.22 3.03 2b7qA1 ARG 80 HD3 -0.00 -0.04 -0.08 -0.04 3.22 3.06 2b7qA1 GLY 81 H 0.05 0.49 0.27 -0.55 8.43 8.69 2b7qA1 GLY 81 HA2 0.04 0.08 0.53 -0.51 4.01 4.15 2b7qA1 GLY 81 HA3 0.03 0.09 0.46 -0.51 4.01 4.08 2b7qA1 ASP 82 H 0.03 0.22 0.17 -0.55 8.40 8.27 2b7qA1 ASP 82 HA 0.07 0.13 0.41 -0.75 4.63 4.48 2b7qA1 ASP 82 HB2 0.01 -0.02 0.09 -0.04 2.71 2.74 2b7qA1 ASP 82 HB3 -0.00 -0.12 0.09 -0.04 2.70 2.63 2b7qA1 PHE 83 H 0.01 0.53 0.41 -0.55 8.34 8.74 2b7qA1 PHE 83 HA -0.05 0.13 0.56 -0.75 4.62 4.51 2b7qA1 PHE 83 HB2 -0.77 0.06 0.14 -0.04 3.15 2.54 2b7qA1 PHE 83 HB3 -0.59 -0.12 0.27 -0.04 3.06 2.57 2b7qA1 PHE 83 HD2 -0.20 0.01 0.04 -0.04 7.28 7.09 2b7qA1 PHE 83 HE2 0.13 0.01 -0.01 -0.04 7.38 7.47 2b7qA1 PHE 83 HZ 0.07 0.02 -0.01 -0.04 7.32 7.37 2b7qA1 SER 84 H -0.12 0.12 0.07 -0.55 8.46 7.99 2b7qA1 SER 84 HA -0.24 0.06 0.33 -0.75 4.49 3.89 2b7qA1 SER 84 HB2 -0.11 0.04 -0.01 -0.04 3.95 3.83 2b7qA1 SER 84 HB3 -0.17 0.06 0.10 -0.04 3.93 3.88 2b7qA1 MET 85 H -0.05 0.09 -0.25 -0.55 8.47 7.71 2b7qA1 MET 85 HA -0.03 0.04 0.31 -0.75 4.52 4.09 2b7qA1 MET 85 HB2 -0.01 -0.01 0.05 -0.04 2.15 2.13 2b7qA1 MET 85 HB3 0.00 0.03 -0.09 -0.04 2.03 1.93 2b7qA1 MET 85 HG2 0.00 0.27 -0.06 -0.04 2.63 2.80 2b7qA1 MET 85 HG3 0.00 -0.07 -0.20 -0.04 2.56 2.25 2b7qA1 MET 85 HE3 -0.01 -0.04 0.04 -0.04 2.10 2.05 2b7qA1 LEU 86 H -0.01 0.30 -0.60 -0.55 8.37 7.52 2b7qA1 LEU 86 HA 0.02 0.02 0.27 -0.75 4.35 3.90 2b7qA1 LEU 86 HB2 0.09 0.20 0.19 -0.04 1.64 2.08 2b7qA1 LEU 86 HB3 0.08 -0.08 -0.13 -0.04 1.64 1.48 2b7qA1 LEU 86 HG 0.07 0.26 -0.14 -0.04 1.64 1.79 2b7qA1 LEU 86 HD13 0.12 -0.04 -0.22 -0.04 0.93 0.75 2b7qA1 LEU 86 HD23 0.03 -0.03 -0.19 -0.04 0.89 0.66 2b7qA1 LEU 87 H -0.11 0.48 -0.17 -0.55 8.37 8.02 2b7qA1 LEU 87 HA -0.04 0.04 0.48 -0.75 4.35 4.07 2b7qA1 LEU 87 HB2 -0.17 0.15 0.15 -0.04 1.64 1.73 2b7qA1 LEU 87 HB3 -0.13 -0.05 0.00 -0.04 1.64 1.42 2b7qA1 LEU 87 HG -0.13 -0.01 -0.03 -0.04 1.64 1.43 2b7qA1 LEU 87 HD13 -0.72 -0.00 -0.05 -0.04 0.93 0.13 2b7qA1 LEU 87 HD23 -0.13 -0.01 0.03 -0.04 0.89 0.74 2b7qA1 LYS 88 H -0.03 0.36 -0.20 -0.55 8.42 7.99 2b7qA1 LYS 88 HA -0.01 0.03 0.47 -0.75 4.32 4.06 2b7qA1 LYS 88 HB2 -0.01 0.13 0.10 -0.04 1.87 2.05 2b7qA1 LYS 88 HB3 -0.01 -0.00 0.04 -0.04 1.79 1.78 2b7qA1 LYS 88 HG2 -0.00 -0.10 0.01 -0.04 1.46 1.33 2b7qA1 LYS 88 HG3 -0.02 0.23 0.00 -0.04 1.46 1.63 2b7qA1 LYS 88 HD2 -0.01 0.05 -0.00 -0.04 1.69 1.69 2b7qA1 LYS 88 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.53 2b7qA1 LYS 88 HE2 -0.04 -0.12 -0.32 -0.04 2.99 2.47 2b7qA1 LYS 88 HE3 -0.02 0.02 -0.07 -0.04 2.99 2.89 2b7qA1 VAL 89 H -0.01 0.46 -0.18 -0.55 8.24 7.97 2b7qA1 VAL 89 HA 0.01 0.05 0.40 -0.75 4.13 3.83 2b7qA1 VAL 89 HB 0.01 0.11 -0.03 -0.04 2.12 2.18 2b7qA1 VAL 89 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.79 2b7qA1 VAL 89 HG23 0.01 0.04 -0.06 -0.04 0.95 0.90 2b7qA1 GLU 90 H 0.00 0.27 -0.41 -0.55 8.60 7.92 2b7qA1 GLU 90 HA 0.02 0.02 0.28 -0.75 4.29 3.85 2b7qA1 GLU 90 HB2 0.00 0.07 0.15 -0.04 2.09 2.28 2b7qA1 GLU 90 HB3 -0.00 0.04 0.14 -0.04 1.99 2.13 2b7qA1 GLU 90 HG2 0.03 -0.04 -0.19 -0.04 2.34 2.09 2b7qA1 GLU 90 HG3 0.03 -0.02 -0.01 -0.04 2.34 2.30 2b7qA1 ARG 91 H 0.01 0.26 -0.15 -0.55 8.46 8.02 2b7qA1 ARG 91 HA 0.03 0.00 0.35 -0.75 4.34 3.97 2b7qA1 ARG 91 HB2 0.01 0.03 0.11 -0.04 1.90 2.01 2b7qA1 ARG 91 HB3 0.01 0.06 0.07 -0.04 1.80 1.90 2b7qA1 ARG 91 HG2 0.02 0.04 -0.01 -0.04 1.67 1.68 2b7qA1 ARG 91 HG3 0.03 -0.03 -0.13 -0.04 1.67 1.50 2b7qA1 ARG 91 HD2 0.04 -0.03 0.03 -0.04 3.22 3.22 2b7qA1 ARG 91 HD3 0.03 0.03 0.01 -0.04 3.22 3.25 2b7qA1 THR 92 H 0.01 0.26 -0.11 -0.55 8.28 7.89 2b7qA1 THR 92 HA -0.00 0.01 0.32 -0.75 4.39 3.96 2b7qA1 THR 92 HB 0.01 0.07 0.02 -0.04 4.32 4.38 2b7qA1 THR 92 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.01 2b7qA1 LEU 93 H 0.03 0.54 -0.49 -0.55 8.37 7.90 2b7qA1 LEU 93 HA 0.05 -0.02 0.41 -0.75 4.35 4.04 2b7qA1 LEU 93 HB2 0.04 0.19 0.01 -0.04 1.64 1.84 2b7qA1 LEU 93 HB3 0.04 0.04 0.07 -0.04 1.64 1.75 2b7qA1 LEU 93 HG 0.06 -0.04 -0.04 -0.04 1.64 1.58 2b7qA1 LEU 93 HD13 0.05 -0.00 -0.13 -0.04 0.93 0.81 2b7qA1 LEU 93 HD23 0.07 -0.03 -0.12 -0.04 0.89 0.78 2b7qA1 LEU 94 H 0.03 0.52 0.10 -0.55 8.37 8.47 2b7qA1 LEU 94 HA 0.03 0.01 0.34 -0.75 4.35 3.98 2b7qA1 LEU 94 HB2 0.05 0.04 0.12 -0.04 1.64 1.81 2b7qA1 LEU 94 HB3 0.06 -0.01 -0.03 -0.04 1.64 1.61 2b7qA1 LEU 94 HG 0.04 0.09 0.08 -0.04 1.64 1.81 2b7qA1 LEU 94 HD13 0.05 -0.03 -0.16 -0.04 0.93 0.75 2b7qA1 LEU 94 HD23 0.05 -0.00 -0.22 -0.04 0.89 0.68 2b7qA1 ASN 95 H 0.02 0.66 -0.19 -0.55 8.53 8.48 2b7qA1 ASN 95 HA -0.04 -0.02 0.34 -0.75 4.76 4.29 2b7qA1 ASN 95 HB2 0.01 0.11 0.09 -0.04 2.88 3.05 2b7qA1 ASN 95 HB3 0.02 -0.04 -0.02 -0.04 2.79 2.71 2b7qA1 ASN 95 HD21 0.17 -0.01 -0.02 -0.04 7.03 7.12 2b7qA1 ASN 95 HD22 0.37 -0.04 -0.00 -0.04 7.74 8.03 2b7qA1 LEU 96 H -0.02 0.49 -0.04 -0.55 8.37 8.25 2b7qA1 LEU 96 HA -0.06 -0.04 0.32 -0.75 4.35 3.82 2b7qA1 LEU 96 HB2 0.04 -0.12 0.08 -0.04 1.64 1.60 2b7qA1 LEU 96 HB3 -0.07 0.01 0.14 -0.04 1.64 1.67 2b7qA1 LEU 96 HG 0.04 0.28 0.27 -0.04 1.64 2.19 2b7qA1 LEU 96 HD13 0.12 -0.01 -0.12 -0.04 0.93 0.88 2b7qA1 LEU 96 HD23 0.14 -0.04 -0.05 -0.04 0.89 0.89 2b7qA1 LEU 97 H -0.01 0.57 -0.42 -0.55 8.37 7.96 2b7qA1 LEU 97 HA -0.09 -0.00 0.47 -0.75 4.35 3.97 2b7qA1 LEU 97 HB2 -0.02 0.17 0.20 -0.04 1.64 1.95 2b7qA1 LEU 97 HB3 -0.06 -0.02 0.02 -0.04 1.64 1.54 2b7qA1 LEU 97 HG 0.01 -0.03 -0.01 -0.04 1.64 1.56 2b7qA1 LEU 97 HD13 0.08 -0.02 -0.13 -0.04 0.93 0.82 2b7qA1 LEU 97 HD23 -0.32 0.00 -0.05 -0.04 0.89 0.48 2b7qA1 GLN 98 H -0.12 0.87 0.21 -0.55 8.47 8.89 2b7qA1 GLN 98 HA -0.08 0.02 0.43 -0.75 4.36 3.97 2b7qA1 GLN 98 HB2 -0.59 0.05 0.17 -0.04 2.15 1.74 2b7qA1 GLN 98 HB3 -0.14 -0.31 0.13 -0.04 2.02 1.66 2b7qA1 GLN 98 HG2 0.02 0.10 0.09 -0.04 2.40 2.58 2b7qA1 GLN 98 HG3 -0.03 0.32 0.17 -0.04 2.39 2.80 2b7qA1 GLN 98 HE21 0.22 -0.05 -0.03 -0.04 6.97 7.07 2b7qA1 GLN 98 HE22 0.23 -0.02 -0.13 -0.04 7.69 7.72 2b7qA1 HIS 99 H -0.43 0.67 -0.16 -0.55 8.41 7.94 2b7qA1 HIS 99 HA -0.31 0.02 0.34 -0.75 4.63 3.92 2b7qA1 HIS 99 HB2 -0.41 -0.03 0.03 -0.04 3.26 2.81 2b7qA1 HIS 99 HB3 -0.03 0.06 0.06 -0.04 3.20 3.25 2b7qA1 HIS 99 HD2 0.29 -0.04 -0.10 -0.04 6.97 7.08 2b7qA1 HIS 99 HE1 0.12 0.06 0.02 -0.04 7.75 7.92 2b7qA1 SER 100 H -0.00 0.66 -0.03 -0.55 8.46 8.55 2b7qA1 SER 100 HA -0.44 -0.02 0.43 -0.75 4.49 3.71 2b7qA1 SER 100 HB2 -0.36 0.02 0.12 -0.04 3.95 3.69 2b7qA1 SER 100 HB3 -0.24 0.24 0.00 -0.04 3.93 3.89 2b7qA1 SER 101 H -0.20 0.94 0.09 -0.55 8.46 8.74 2b7qA1 SER 101 HA -0.19 -0.19 0.36 -0.75 4.49 3.72 2b7qA1 SER 101 HB2 -0.05 0.08 0.12 -0.04 3.95 4.06 2b7qA1 SER 101 HB3 0.03 0.08 -0.03 -0.04 3.93 3.97 2b7qA1 GLY 102 H -0.08 0.84 -0.10 -0.55 8.43 8.55 2b7qA1 GLY 102 HA2 0.02 -0.06 0.32 -0.51 4.01 3.78 2b7qA1 GLY 102 HA3 0.03 0.26 0.26 -0.51 4.01 4.05 2b7qA1 ILE 103 H -0.17 0.50 -0.13 -0.55 8.25 7.91 2b7qA1 ILE 103 HA -0.08 0.06 0.45 -0.75 4.18 3.85 2b7qA1 ILE 103 HB -0.21 -0.04 -0.09 -0.04 1.89 1.50 2b7qA1 ILE 103 HG12 -0.20 0.00 0.13 -0.04 1.49 1.38 2b7qA1 ILE 103 HG13 -0.38 0.48 0.28 -0.04 1.21 1.55 2b7qA1 ILE 103 HG23 -0.10 -0.02 0.08 -0.04 0.93 0.85 2b7qA1 ILE 103 HD13 -0.52 -0.07 0.03 -0.04 0.88 0.28 2b7qA1 ALA 104 H -0.17 0.47 -0.33 -0.55 8.40 7.82 2b7qA1 ALA 104 HA -0.15 0.08 0.23 -0.75 4.34 3.74 2b7qA1 ALA 104 HB3 -0.17 0.05 -0.01 -0.04 1.41 1.24 2b7qA1 THR 105 H -0.08 0.70 -0.02 -0.55 8.28 8.34 2b7qA1 THR 105 HA -0.06 -0.02 0.56 -0.75 4.39 4.11 2b7qA1 THR 105 HB -0.01 0.18 0.24 -0.04 4.32 4.69 2b7qA1 THR 105 HG23 0.01 0.00 -0.05 -0.04 1.22 1.15 2b7qA1 LEU 106 H -0.02 0.68 0.11 -0.55 8.37 8.59 2b7qA1 LEU 106 HA 0.05 -0.07 0.36 -0.75 4.35 3.93 2b7qA1 LEU 106 HB2 0.01 -0.01 0.17 -0.04 1.64 1.76 2b7qA1 LEU 106 HB3 -0.05 0.17 0.13 -0.04 1.64 1.84 2b7qA1 LEU 106 HG -0.03 0.02 -0.13 -0.04 1.64 1.46 2b7qA1 LEU 106 HD13 -0.25 0.07 -0.21 -0.04 0.93 0.50 2b7qA1 LEU 106 HD23 0.13 -0.04 0.07 -0.04 0.89 1.00 2b7qA1 THR 107 H -0.06 0.31 -0.89 -0.55 8.28 7.10 2b7qA1 THR 107 HA -0.10 -0.03 0.57 -0.75 4.39 4.07 2b7qA1 THR 107 HB -0.08 0.16 0.17 -0.04 4.32 4.53 2b7qA1 THR 107 HG23 -0.06 0.01 -0.07 -0.04 1.22 1.06 2b7qA1 SER 108 H -0.03 0.65 0.24 -0.55 8.46 8.78 2b7qA1 SER 108 HA -0.01 0.15 0.49 -0.75 4.49 4.37 2b7qA1 SER 108 HB2 -0.04 0.05 0.26 -0.04 3.95 4.18 2b7qA1 SER 108 HB3 -0.02 0.09 0.42 -0.04 3.93 4.38 2b7qA1 ARG 109 H 0.05 0.55 -0.10 -0.55 8.46 8.40 2b7qA1 ARG 109 HA 0.03 -0.05 0.37 -0.75 4.34 3.93 2b7qA1 ARG 109 HB2 0.14 0.16 0.07 -0.04 1.90 2.23 2b7qA1 ARG 109 HB3 0.06 -0.05 -0.02 -0.04 1.80 1.75 2b7qA1 ARG 109 HG2 0.02 -0.05 0.03 -0.04 1.67 1.64 2b7qA1 ARG 109 HG3 0.03 -0.00 0.03 -0.04 1.67 1.68 2b7qA1 ARG 109 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.17 2b7qA1 ARG 109 HD3 0.05 0.03 -0.09 -0.04 3.22 3.18 2b7qA1 PHE 110 H 0.33 0.38 -0.34 -0.55 8.34 8.16 2b7qA1 PHE 110 HA -0.02 -0.03 0.40 -0.75 4.62 4.22 2b7qA1 PHE 110 HB2 -0.03 0.19 0.18 -0.04 3.15 3.45 2b7qA1 PHE 110 HB3 -0.02 -0.06 -0.02 -0.04 3.06 2.92 2b7qA1 PHE 110 HD2 -0.02 0.07 0.03 -0.04 7.28 7.32 2b7qA1 PHE 110 HE2 -0.03 0.03 -0.04 -0.04 7.38 7.31 2b7qA1 PHE 110 HZ -0.03 -0.12 -0.05 -0.04 7.32 7.08 2b7qA1 VAL 111 H 0.09 0.62 -0.35 -0.55 8.24 8.05 2b7qA1 VAL 111 HA 0.03 0.02 0.44 -0.75 4.13 3.87 2b7qA1 VAL 111 HB 0.01 0.16 0.31 -0.04 2.12 2.56 2b7qA1 VAL 111 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.82 2b7qA1 VAL 111 HG23 0.02 0.10 -0.08 -0.04 0.95 0.95 2b7qA1 GLU 112 H 0.00 0.38 0.11 -0.55 8.60 8.54 2b7qA1 GLU 112 HA -0.03 0.00 0.49 -0.75 4.29 4.00 2b7qA1 GLU 112 HB2 -0.01 0.07 0.16 -0.04 2.09 2.26 2b7qA1 GLU 112 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 2b7qA1 GLU 112 HG2 -0.01 -0.02 0.09 -0.04 2.34 2.35 2b7qA1 GLU 112 HG3 -0.01 0.08 0.11 -0.04 2.34 2.48 2b7qA1 ALA 113 H -0.04 0.48 -0.25 -0.55 8.40 8.05 2b7qA1 ALA 113 HA -0.06 -0.01 0.37 -0.75 4.34 3.89 2b7qA1 ALA 113 HB3 -0.15 0.00 0.15 -0.04 1.41 1.37 2b7qA1 LEU 114 H -0.04 0.31 -1.05 -0.55 8.37 7.05 2b7qA1 LEU 114 HA -0.02 -0.00 0.77 -0.75 4.35 4.34 2b7qA1 LEU 114 HB2 0.01 0.20 0.11 -0.04 1.64 1.92 2b7qA1 LEU 114 HB3 -0.03 0.06 0.14 -0.04 1.64 1.78 2b7qA1 LEU 114 HG 0.02 -0.08 -0.06 -0.04 1.64 1.48 2b7qA1 LEU 114 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 2b7qA1 LEU 114 HD23 -0.01 -0.04 -0.23 -0.04 0.89 0.58 2b7qA1 ASN 115 H -0.05 0.26 0.17 -0.55 8.53 8.36 2b7qA1 ASN 115 HA -0.09 -0.06 0.47 -0.75 4.76 4.32 2b7qA1 ASN 115 HB2 -0.04 0.11 -0.02 -0.04 2.88 2.89 2b7qA1 ASN 115 HB3 -0.03 0.08 0.16 -0.04 2.79 2.96 2b7qA1 ASN 115 HD21 -0.01 -0.06 0.00 -0.04 7.03 6.93 2b7qA1 ASN 115 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.69 2b7qA1 SER 116 H -0.23 0.30 0.19 -0.55 8.46 8.18 2b7qA1 SER 116 HA -0.07 0.02 0.40 -0.75 4.49 4.09 2b7qA1 SER 116 HB2 -0.03 0.40 0.08 -0.04 3.95 4.37 2b7qA1 SER 116 HB3 -0.04 0.03 -0.18 -0.04 3.93 3.70 2b7qA1 HIS 117 H 0.05 0.07 0.22 -0.55 8.41 8.20 2b7qA1 HIS 117 HA 0.00 0.25 0.83 -0.75 4.63 4.96 2b7qA1 HIS 117 HB2 0.00 -0.03 0.04 -0.04 3.26 3.23 2b7qA1 HIS 117 HB3 0.00 0.02 0.17 -0.04 3.20 3.35 2b7qA1 HIS 117 HD2 0.00 -0.02 -0.09 -0.04 6.97 6.82 2b7qA1 HIS 117 HE1 -0.00 -0.00 0.04 -0.04 7.75 7.74 2b7qA1 LYS 118 H 0.04 -0.04 0.20 -0.55 8.42 8.06 2b7qA1 LYS 118 HA 0.04 0.23 0.89 -0.75 4.32 4.73 2b7qA1 LYS 118 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 2b7qA1 LYS 118 HB3 0.03 0.05 0.14 -0.04 1.79 1.97 2b7qA1 LYS 118 HG2 0.04 0.07 0.01 -0.04 1.46 1.53 2b7qA1 LYS 118 HG3 0.06 -0.10 -0.23 -0.04 1.46 1.15 2b7qA1 LYS 118 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.67 2b7qA1 LYS 118 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 2b7qA1 LYS 118 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2b7qA1 LYS 118 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 2b7qA1 VAL 119 H 0.02 -0.03 0.03 -0.55 8.24 7.71 2b7qA1 VAL 119 HA 0.02 0.55 1.13 -0.75 4.13 5.08 2b7qA1 VAL 119 HB 0.01 -0.09 0.06 -0.04 2.12 2.06 2b7qA1 VAL 119 HG13 0.03 0.02 -0.14 -0.04 0.97 0.84 2b7qA1 VAL 119 HG23 0.03 0.03 -0.03 -0.04 0.95 0.94 2b7qA1 ARG 120 H 0.01 0.56 0.47 -0.55 8.46 8.95 2b7qA1 ARG 120 HA 0.01 0.21 0.88 -0.75 4.34 4.68 2b7qA1 ARG 120 HB2 -0.01 -0.05 0.01 -0.04 1.90 1.82 2b7qA1 ARG 120 HB3 -0.01 -0.01 -0.10 -0.04 1.80 1.64 2b7qA1 ARG 120 HG2 0.00 0.07 -0.17 -0.04 1.67 1.53 2b7qA1 ARG 120 HG3 -0.00 0.05 -0.11 -0.04 1.67 1.56 2b7qA1 ARG 120 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.09 2b7qA1 ARG 120 HD3 -0.01 0.02 -0.07 -0.04 3.22 3.13 2b7qA1 LEU 121 H 0.01 0.19 0.22 -0.55 8.37 8.24 2b7qA1 LEU 121 HA 0.03 0.27 0.90 -0.75 4.35 4.79 2b7qA1 LEU 121 HB2 0.02 0.07 0.15 -0.04 1.64 1.83 2b7qA1 LEU 121 HB3 0.01 -0.08 0.12 -0.04 1.64 1.65 2b7qA1 LEU 121 HG 0.06 0.04 -0.03 -0.04 1.64 1.67 2b7qA1 LEU 121 HD13 0.07 0.01 -0.16 -0.04 0.93 0.82 2b7qA1 LEU 121 HD23 0.06 0.02 0.06 -0.04 0.89 0.99 2b7qA1 LEU 122 H 0.03 0.53 0.35 -0.55 8.37 8.74 2b7qA1 LEU 122 HA 0.03 0.40 0.88 -0.75 4.35 4.91 2b7qA1 LEU 122 HB2 0.12 -0.08 -0.17 -0.04 1.64 1.47 2b7qA1 LEU 122 HB3 0.13 -0.08 -0.12 -0.04 1.64 1.53 2b7qA1 LEU 122 HG 0.01 0.05 -0.55 -0.04 1.64 1.11 2b7qA1 LEU 122 HD13 -0.11 -0.02 -0.27 -0.04 0.93 0.49 2b7qA1 LEU 122 HD23 -0.03 0.10 -0.58 -0.04 0.89 0.34 2b7qA1 ASP 123 H 0.07 0.00 0.06 -0.55 8.40 7.99 2b7qA1 ASP 123 HA 0.01 0.22 0.74 -0.75 4.63 4.84 2b7qA1 ASP 123 HB2 0.01 -0.20 0.23 -0.04 2.71 2.71 2b7qA1 ASP 123 HB3 -0.02 0.12 0.01 -0.04 2.70 2.77 2b7qA1 THR 124 H 0.00 0.34 0.18 -0.55 8.28 8.25 2b7qA1 THR 124 HA -0.10 0.18 0.66 -0.75 4.39 4.38 2b7qA1 THR 124 HB -0.03 -0.00 -0.02 -0.04 4.32 4.23 2b7qA1 THR 124 HG23 -0.07 -0.06 -0.05 -0.04 1.22 1.00 2b7qA1 ARG 125 H -0.08 0.18 0.05 -0.55 8.46 8.07 2b7qA1 ARG 125 HA -0.01 0.15 0.37 -0.75 4.34 4.10 2b7qA1 ARG 125 HB2 -0.04 -0.02 0.05 -0.04 1.90 1.84 2b7qA1 ARG 125 HB3 -0.02 0.01 0.09 -0.04 1.80 1.84 2b7qA1 ARG 125 HG2 -0.00 0.03 -0.07 -0.04 1.67 1.59 2b7qA1 ARG 125 HG3 -0.03 0.07 -0.15 -0.04 1.67 1.52 2b7qA1 ARG 125 HD2 -0.00 -0.02 -0.28 -0.04 3.22 2.87 2b7qA1 ARG 125 HD3 -0.03 0.01 -0.10 -0.04 3.22 3.07 2b7qA1 LYS 126 H -0.04 -0.10 -1.11 -0.55 8.42 6.62 2b7qA1 LYS 126 HA -0.07 0.12 0.54 -0.75 4.32 4.16 2b7qA1 LYS 126 HB2 -0.11 -0.05 0.10 -0.04 1.87 1.77 2b7qA1 LYS 126 HB3 -0.30 0.06 0.00 -0.04 1.79 1.51 2b7qA1 LYS 126 HG2 -0.14 0.07 -0.07 -0.04 1.46 1.27 2b7qA1 LYS 126 HG3 -0.10 -0.12 -0.09 -0.04 1.46 1.11 2b7qA1 LYS 126 HD2 -0.14 0.01 -0.06 -0.04 1.69 1.47 2b7qA1 LYS 126 HD3 -0.19 -0.09 -0.07 -0.04 1.68 1.29 2b7qA1 LYS 126 HE2 -1.31 0.02 -0.07 -0.04 2.99 1.59 2b7qA1 LYS 126 HE3 -0.34 0.03 -0.05 -0.04 2.99 2.60 2b7qA1 THR 127 H 0.00 0.43 0.10 -0.55 8.28 8.27 2b7qA1 THR 127 HA 0.06 0.16 0.69 -0.75 4.39 4.54 2b7qA1 THR 127 HB 0.08 -0.03 -0.11 -0.04 4.32 4.22 2b7qA1 THR 127 HG23 0.04 0.01 -0.26 -0.04 1.22 0.97 2b7qA1 ARG 128 H 0.11 0.13 0.01 -0.55 8.46 8.16 2b7qA1 ARG 128 HA 0.04 0.16 0.49 -0.75 4.34 4.29 2b7qA1 ARG 128 HB2 0.11 -0.06 0.01 -0.04 1.90 1.92 2b7qA1 ARG 128 HB3 0.04 0.10 -0.01 -0.04 1.80 1.89 2b7qA1 ARG 128 HG2 0.06 0.02 -0.07 -0.04 1.67 1.65 2b7qA1 ARG 128 HG3 0.13 -0.02 -0.03 -0.04 1.67 1.71 2b7qA1 ARG 128 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 2b7qA1 ARG 128 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 2b7qA1 PRO 129 HA 0.03 -0.06 0.43 -0.51 4.44 4.33 2b7qA1 PRO 129 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 2b7qA1 PRO 129 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 2b7qA1 PRO 129 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 2b7qA1 PRO 129 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2b7qA1 PRO 129 HD2 0.02 0.08 0.19 -0.04 3.68 3.93 2b7qA1 PRO 129 HD3 0.01 0.17 0.21 -0.04 3.65 4.00 2b7qA1 LEU 130 H 0.05 0.10 0.20 -0.55 8.37 8.17 2b7qA1 LEU 130 HA 0.07 -0.02 0.37 -0.75 4.35 4.01 2b7qA1 LEU 130 HB2 0.01 0.34 0.19 -0.04 1.64 2.13 2b7qA1 LEU 130 HB3 0.02 -0.04 0.22 -0.04 1.64 1.80 2b7qA1 LEU 130 HG -0.01 0.03 -0.26 -0.04 1.64 1.37 2b7qA1 LEU 130 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 2b7qA1 LEU 130 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 2b7qA1 LEU 131 H 0.11 0.47 -0.17 -0.55 8.37 8.23 2b7qA1 LEU 131 HA 0.27 0.11 0.89 -0.75 4.35 4.88 2b7qA1 LEU 131 HB2 0.19 0.08 -0.04 -0.04 1.64 1.83 2b7qA1 LEU 131 HB3 0.34 -0.10 0.08 -0.04 1.64 1.91 2b7qA1 LEU 131 HG 0.08 0.22 -0.43 -0.04 1.64 1.47 2b7qA1 LEU 131 HD13 0.10 -0.01 -0.09 -0.04 0.93 0.88 2b7qA1 LEU 131 HD23 0.14 0.11 -0.12 -0.04 0.89 0.98 2b7qA1 ARG 132 H 0.11 0.12 -0.03 -0.55 8.46 8.10 2b7qA1 ARG 132 HA 0.08 0.11 0.32 -0.75 4.34 4.09 2b7qA1 ARG 132 HB2 0.06 0.04 0.10 -0.04 1.90 2.06 2b7qA1 ARG 132 HB3 0.07 -0.07 0.08 -0.04 1.80 1.85 2b7qA1 ARG 132 HG2 0.04 0.04 0.03 -0.04 1.67 1.74 2b7qA1 ARG 132 HG3 0.05 -0.05 -0.29 -0.04 1.67 1.33 2b7qA1 ARG 132 HD2 0.03 0.28 0.13 -0.04 3.22 3.62 2b7qA1 ARG 132 HD3 0.05 -0.10 0.17 -0.04 3.22 3.29 2b7qA1 ILE 133 H 0.12 0.03 -0.32 -0.55 8.25 7.53 2b7qA1 ILE 133 HA 0.07 0.21 0.77 -0.75 4.18 4.47 2b7qA1 ILE 133 HB 0.08 -0.03 0.06 -0.04 1.89 1.97 2b7qA1 ILE 133 HG12 0.05 0.07 -0.12 -0.04 1.49 1.45 2b7qA1 ILE 133 HG13 0.07 -0.06 -0.06 -0.04 1.21 1.11 2b7qA1 ILE 133 HG23 0.03 0.02 -0.15 -0.04 0.93 0.78 2b7qA1 ILE 133 HD13 0.03 0.02 -0.04 -0.04 0.88 0.85 2b7qA1 PHE 134 H 0.18 0.07 -0.04 -0.55 8.34 8.01 2b7qA1 PHE 134 HA -0.05 -0.00 0.29 -0.75 4.62 4.10 2b7qA1 PHE 134 HB2 -0.43 -0.01 0.14 -0.04 3.15 2.81 2b7qA1 PHE 134 HB3 0.01 0.05 0.07 -0.04 3.06 3.14 2b7qA1 PHE 134 HD2 -0.98 -0.02 -0.11 -0.04 7.28 6.13 2b7qA1 PHE 134 HE2 -0.43 -0.02 -0.05 -0.04 7.38 6.85 2b7qA1 PHE 134 HZ -0.16 0.43 0.17 -0.04 7.32 7.72 2b7qA1 GLU 135 H 0.15 0.39 -0.64 -0.55 8.60 7.95 2b7qA1 GLU 135 HA -0.16 0.15 0.75 -0.75 4.29 4.27 2b7qA1 GLU 135 HB2 0.10 0.14 0.08 -0.04 2.09 2.37 2b7qA1 GLU 135 HB3 0.03 0.01 -0.02 -0.04 1.99 1.97 2b7qA1 GLU 135 HG2 0.09 0.07 -0.02 -0.04 2.34 2.44 2b7qA1 GLU 135 HG3 0.39 -0.06 -0.09 -0.04 2.34 2.53 2b7qA1 LYS 136 H 0.04 0.33 0.00 -0.55 8.42 8.23 2b7qA1 LYS 136 HA -0.01 0.01 0.34 -0.75 4.32 3.90 2b7qA1 LYS 136 HB2 0.04 0.02 0.20 -0.04 1.87 2.09 2b7qA1 LYS 136 HB3 0.03 -0.03 -0.01 -0.04 1.79 1.74 2b7qA1 LYS 136 HG2 0.03 0.00 0.16 -0.04 1.46 1.62 2b7qA1 LYS 136 HG3 0.04 0.05 0.11 -0.04 1.46 1.62 2b7qA1 LYS 136 HD2 0.03 -0.03 -0.07 -0.04 1.69 1.58 2b7qA1 LYS 136 HD3 0.02 -0.07 -0.00 -0.04 1.68 1.58 2b7qA1 LYS 136 HE2 0.02 0.06 -0.11 -0.04 2.99 2.92 2b7qA1 LYS 136 HE3 0.03 0.04 -0.08 -0.04 2.99 2.94 2b7qA1 TYR 137 H 0.09 0.51 -0.38 -0.55 8.29 7.97 2b7qA1 TYR 137 HA -0.07 0.02 0.35 -0.75 4.56 4.12 2b7qA1 TYR 137 HB2 -0.04 -0.04 0.01 -0.04 3.06 2.94 2b7qA1 TYR 137 HB3 -0.14 0.15 -0.05 -0.04 2.98 2.91 2b7qA1 TYR 137 HD2 -0.23 0.16 0.03 -0.04 7.15 7.07 2b7qA1 TYR 137 HE2 -0.04 0.01 0.06 -0.04 6.85 6.84 2b7qA1 SER 138 H -0.22 0.46 -0.34 -0.55 8.46 7.82 2b7qA1 SER 138 HA -0.59 -0.08 0.52 -0.75 4.49 3.58 2b7qA1 SER 138 HB2 -0.30 0.11 0.25 -0.04 3.95 3.97 2b7qA1 SER 138 HB3 -0.35 0.09 0.08 -0.04 3.93 3.71 2b7qA1 VAL 139 H -0.14 0.44 -0.05 -0.55 8.24 7.94 2b7qA1 VAL 139 HA -0.12 0.07 0.18 -0.75 4.13 3.51 2b7qA1 VAL 139 HB -0.06 0.12 0.03 -0.04 2.12 2.18 2b7qA1 VAL 139 HG13 -0.05 -0.02 -0.20 -0.04 0.97 0.66 2b7qA1 VAL 139 HG23 -0.07 -0.01 -0.12 -0.04 0.95 0.72 2b7qA1 LEU 140 H -0.12 0.29 -0.76 -0.55 8.37 7.23 2b7qA1 LEU 140 HA -0.05 0.25 0.43 -0.75 4.35 4.22 2b7qA1 LEU 140 HB2 -0.04 0.05 0.14 -0.04 1.64 1.75 2b7qA1 LEU 140 HB3 -0.05 -0.05 0.06 -0.04 1.64 1.55 2b7qA1 LEU 140 HG -0.01 -0.02 -0.05 -0.04 1.64 1.51 2b7qA1 LEU 140 HD13 0.04 -0.04 -0.03 -0.04 0.93 0.86 2b7qA1 LEU 140 HD23 -0.01 0.03 0.03 -0.04 0.89 0.89 2b7qA1 ASN 141 H -0.27 0.44 0.11 -0.55 8.53 8.27 2b7qA1 ASN 141 HA -0.10 0.02 0.42 -0.75 4.76 4.35 2b7qA1 ASN 141 HB2 -0.39 0.09 0.25 -0.04 2.88 2.80 2b7qA1 ASN 141 HB3 -0.17 -0.09 0.35 -0.04 2.79 2.83 2b7qA1 ASN 141 HD21 0.01 -0.09 0.09 -0.04 7.03 7.00 2b7qA1 ASN 141 HD22 -0.13 0.01 0.03 -0.04 7.74 7.61 2b7qA1 GLY 142 H -0.10 0.25 -1.29 -0.55 8.43 6.74 2b7qA1 GLY 142 HA2 -0.08 0.11 0.92 -0.51 4.01 4.45 2b7qA1 GLY 142 HA3 -0.08 0.05 0.27 -0.51 4.01 3.74 2b7qA1 GLY 143 H -0.05 0.42 0.36 -0.55 8.43 8.61 2b7qA1 GLY 143 HA2 -0.02 -0.03 0.37 -0.51 4.01 3.83 2b7qA1 GLY 143 HA3 -0.01 0.15 0.93 -0.51 4.01 4.57 2b7qA1 ALA 144 H -0.03 0.15 0.25 -0.55 8.40 8.22 2b7qA1 ALA 144 HA -0.00 0.10 0.87 -0.75 4.34 4.55 2b7qA1 ALA 144 HB3 -0.02 0.05 0.01 -0.04 1.41 1.41 2b7qA1 SER 145 H -0.00 0.51 0.35 -0.55 8.46 8.77 2b7qA1 SER 145 HA -0.01 0.11 0.73 -0.75 4.49 4.57 2b7qA1 SER 145 HB2 -0.01 0.00 -0.07 -0.04 3.95 3.83 2b7qA1 SER 145 HB3 -0.01 -0.03 0.10 -0.04 3.93 3.94 2b7qA1 ASN 146 H -0.00 0.16 0.13 -0.55 8.53 8.28 2b7qA1 ASN 146 HA 0.02 0.06 0.82 -0.75 4.76 4.90 2b7qA1 ASN 146 HB2 0.02 0.02 0.02 -0.04 2.88 2.90 2b7qA1 ASN 146 HB3 0.03 -0.02 -0.05 -0.04 2.79 2.71 2b7qA1 ASN 146 HD21 -0.01 0.24 -0.15 -0.04 7.03 7.06 2b7qA1 ASN 146 HD22 -0.00 -0.05 -0.15 -0.04 7.74 7.50 2b7qA1 HIS 147 H 0.12 -0.03 -0.03 -0.55 8.41 7.92 2b7qA1 HIS 147 HA -0.00 0.16 0.44 -0.75 4.63 4.47 2b7qA1 HIS 147 HB2 -0.00 -0.04 -0.02 -0.04 3.26 3.16 2b7qA1 HIS 147 HB3 -0.00 0.05 -0.06 -0.04 3.20 3.15 2b7qA1 HIS 147 HD2 -0.00 0.01 -0.12 -0.04 6.97 6.82 2b7qA1 HIS 147 HE1 -0.01 0.03 -0.10 -0.04 7.75 7.63 2b7qA1 ARG 148 H 0.81 0.08 0.01 -0.55 8.46 8.81 2b7qA1 ARG 148 HA 0.10 0.13 0.42 -0.75 4.34 4.23 2b7qA1 ARG 148 HB2 0.07 -0.10 0.04 -0.04 1.90 1.87 2b7qA1 ARG 148 HB3 0.18 0.06 0.01 -0.04 1.80 2.01 2b7qA1 ARG 148 HG2 -0.04 -0.07 0.01 -0.04 1.67 1.54 2b7qA1 ARG 148 HG3 0.00 -0.04 -0.19 -0.04 1.67 1.41 2b7qA1 ARG 148 HD2 0.02 0.20 0.11 -0.04 3.22 3.51 2b7qA1 ARG 148 HD3 0.05 0.08 0.02 -0.04 3.22 3.33 2b7qA1 LEU 149 H 0.04 0.11 0.13 -0.55 8.37 8.10 2b7qA1 LEU 149 HA 0.03 0.19 0.63 -0.75 4.35 4.45 2b7qA1 LEU 149 HB2 0.03 -0.03 0.06 -0.04 1.64 1.65 2b7qA1 LEU 149 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.59 2b7qA1 LEU 149 HG 0.03 0.11 -0.11 -0.04 1.64 1.63 2b7qA1 LEU 149 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 2b7qA1 LEU 149 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.84 2b7qA1 GLY 150 H 0.03 0.05 -0.00 -0.55 8.43 7.96 2b7qA1 GLY 150 HA2 0.02 0.25 0.60 -0.51 4.01 4.38 2b7qA1 GLY 150 HA3 0.02 -0.01 0.33 -0.51 4.01 3.83 2b7qA1 LEU 151 H 0.02 0.22 0.13 -0.55 8.37 8.19 2b7qA1 LEU 151 HA 0.02 0.26 0.80 -0.75 4.35 4.68 2b7qA1 LEU 151 HB2 0.02 0.01 0.06 -0.04 1.64 1.69 2b7qA1 LEU 151 HB3 0.03 0.08 0.15 -0.04 1.64 1.86 2b7qA1 LEU 151 HG 0.02 -0.08 -0.12 -0.04 1.64 1.42 2b7qA1 LEU 151 HD13 0.03 0.01 -0.00 -0.04 0.93 0.93 2b7qA1 LEU 151 HD23 0.03 0.03 0.00 -0.04 0.89 0.91 2b7qA1 ASP 152 H 0.02 -0.10 -0.12 -0.55 8.40 7.66 2b7qA1 ASP 152 HA 0.02 0.27 0.71 -0.75 4.63 4.87 2b7qA1 ASP 152 HB2 0.02 0.09 0.04 -0.04 2.71 2.82 2b7qA1 ASP 152 HB3 0.02 0.03 -0.03 -0.04 2.70 2.68 2b7qA1 ASP 153 H 0.02 -0.20 -0.25 -0.55 8.40 7.42 2b7qA1 ASP 153 HA 0.01 0.14 0.36 -0.75 4.63 4.39 2b7qA1 ASP 153 HB2 0.02 -0.26 0.05 -0.04 2.71 2.48 2b7qA1 ASP 153 HB3 0.03 0.15 -0.04 -0.04 2.70 2.81 2b7qA1 ALA 154 H 0.02 0.10 -0.35 -0.55 8.40 7.62 2b7qA1 ALA 154 HA 0.00 0.10 0.35 -0.75 4.34 4.04 2b7qA1 ALA 154 HB3 0.02 0.05 -0.07 -0.04 1.41 1.37 2b7qA1 LEU 155 H -0.01 0.23 0.03 -0.55 8.37 8.07 2b7qA1 LEU 155 HA -0.01 0.00 0.37 -0.75 4.35 3.96 2b7qA1 LEU 155 HB2 -0.01 0.03 0.08 -0.04 1.64 1.69 2b7qA1 LEU 155 HB3 -0.02 0.06 0.14 -0.04 1.64 1.78 2b7qA1 LEU 155 HG -0.01 0.01 -0.04 -0.04 1.64 1.56 2b7qA1 LEU 155 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.77 2b7qA1 LEU 155 HD23 -0.05 -0.01 -0.34 -0.04 0.89 0.45 2b7qA1 MET 156 H -0.03 0.21 0.28 -0.55 8.47 8.38 2b7qA1 MET 156 HA -0.03 0.29 0.99 -0.75 4.52 5.02 2b7qA1 MET 156 HB2 0.03 0.01 -0.14 -0.04 2.15 2.01 2b7qA1 MET 156 HB3 -0.01 -0.04 0.11 -0.04 2.03 2.05 2b7qA1 MET 156 HG2 0.00 0.20 -0.17 -0.04 2.63 2.62 2b7qA1 MET 156 HG3 0.04 -0.08 -0.15 -0.04 2.56 2.33 2b7qA1 MET 156 HE3 -0.07 -0.02 -0.12 -0.04 2.10 1.85 2b7qA1 LEU 157 H -0.08 0.52 0.26 -0.55 8.37 8.51 2b7qA1 LEU 157 HA -0.41 0.20 0.98 -0.75 4.35 4.36 2b7qA1 LEU 157 HB2 -0.55 -0.10 0.14 -0.04 1.64 1.09 2b7qA1 LEU 157 HB3 -0.64 0.07 -0.10 -0.04 1.64 0.93 2b7qA1 LEU 157 HG -0.07 0.08 -0.06 -0.04 1.64 1.55 2b7qA1 LEU 157 HD13 -0.01 -0.03 -0.21 -0.04 0.93 0.64 2b7qA1 LEU 157 HD23 0.11 0.01 -0.13 -0.04 0.89 0.84 2b7qA1 LYS 158 H 0.23 0.23 0.21 -0.55 8.42 8.53 2b7qA1 LYS 158 HA 0.05 0.17 0.69 -0.75 4.32 4.47 2b7qA1 LYS 158 HB2 0.06 -0.08 0.16 -0.04 1.87 1.97 2b7qA1 LYS 158 HB3 0.06 0.12 -0.10 -0.04 1.79 1.83 2b7qA1 LYS 158 HG2 0.30 0.01 -0.05 -0.04 1.46 1.68 2b7qA1 LYS 158 HG3 0.12 -0.17 -0.13 -0.04 1.46 1.24 2b7qA1 LYS 158 HD2 0.05 0.01 -0.04 -0.04 1.69 1.66 2b7qA1 LYS 158 HD3 0.07 0.05 -0.11 -0.04 1.68 1.65 2b7qA1 LYS 158 HE2 0.11 0.03 -0.05 -0.04 2.99 3.05 2b7qA1 LYS 158 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2b7qA1 ASP 159 H 0.04 0.20 0.13 -0.55 8.40 8.23 2b7qA1 ASP 159 HA 0.01 0.08 0.34 -0.75 4.63 4.31 2b7qA1 ASP 159 HB2 -0.02 0.09 0.02 -0.04 2.71 2.76 2b7qA1 ASP 159 HB3 0.00 0.03 0.14 -0.04 2.70 2.83 2b7qA1 THR 160 H 0.02 0.07 -0.18 -0.55 8.28 7.65 2b7qA1 THR 160 HA -0.05 0.07 0.30 -0.75 4.39 3.95 2b7qA1 THR 160 HB -0.16 -0.06 -0.01 -0.04 4.32 4.06 2b7qA1 THR 160 HG23 -0.18 0.03 -0.11 -0.04 1.22 0.91 2b7qA1 HIS 161 H 0.19 0.37 -0.31 -0.55 8.41 8.12 2b7qA1 HIS 161 HA 0.03 0.13 0.58 -0.75 4.63 4.62 2b7qA1 HIS 161 HB2 0.02 0.02 0.05 -0.04 3.26 3.31 2b7qA1 HIS 161 HB3 0.05 0.05 0.04 -0.04 3.20 3.29 2b7qA1 HIS 161 HD2 0.06 0.07 -0.01 -0.04 6.97 7.05 2b7qA1 HIS 161 HE1 0.01 0.02 0.04 -0.04 7.75 7.78 2b7qA1 LEU 162 H 0.05 0.33 0.06 -0.55 8.37 8.26 2b7qA1 LEU 162 HA -0.14 0.18 0.75 -0.75 4.35 4.39 2b7qA1 LEU 162 HB2 -0.04 -0.00 0.02 -0.04 1.64 1.58 2b7qA1 LEU 162 HB3 -0.10 -0.02 0.11 -0.04 1.64 1.59 2b7qA1 LEU 162 HG -0.03 -0.02 -0.08 -0.04 1.64 1.46 2b7qA1 LEU 162 HD13 -0.19 0.02 -0.19 -0.04 0.93 0.53 2b7qA1 LEU 162 HD23 0.05 -0.07 -0.18 -0.04 0.89 0.65 2b7qA1 ARG 163 H -0.11 0.38 -0.24 -0.55 8.46 7.94 2b7qA1 ARG 163 HA -0.19 0.03 0.37 -0.75 4.34 3.79 2b7qA1 ARG 163 HB2 -0.17 -0.07 -0.03 -0.04 1.90 1.59 2b7qA1 ARG 163 HB3 -0.42 0.09 -0.01 -0.04 1.80 1.42 2b7qA1 ARG 163 HG2 -0.49 0.04 0.14 -0.04 1.67 1.31 2b7qA1 ARG 163 HG3 -0.21 -0.02 0.10 -0.04 1.67 1.50 2b7qA1 ARG 163 HD2 -0.12 0.02 -0.01 -0.04 3.22 3.08 2b7qA1 ARG 163 HD3 -0.10 0.00 0.01 -0.04 3.22 3.09 2b7qA1 HIS 164 H -0.10 0.03 -1.21 -0.55 8.41 6.58 2b7qA1 HIS 164 HA -0.04 0.12 0.58 -0.75 4.63 4.53 2b7qA1 HIS 164 HB2 -0.05 0.05 -0.08 -0.04 3.26 3.14 2b7qA1 HIS 164 HB3 -0.03 -0.02 0.13 -0.04 3.20 3.23 2b7qA1 HIS 164 HD2 -0.04 0.07 -0.17 -0.04 6.97 6.79 2b7qA1 HIS 164 HE1 -0.02 -0.06 -0.01 -0.04 7.75 7.62 2b7qA1 VAL 165 H -0.08 0.49 0.13 -0.55 8.24 8.22 2b7qA1 VAL 165 HA -0.07 0.25 1.06 -0.75 4.13 4.62 2b7qA1 VAL 165 HB -0.23 -0.05 -0.01 -0.04 2.12 1.79 2b7qA1 VAL 165 HG13 -0.32 0.02 -0.14 -0.04 0.97 0.48 2b7qA1 VAL 165 HG23 -0.38 -0.03 -0.09 -0.04 0.95 0.42 2b7qA1 LYS 166 H -0.02 0.28 0.14 -0.55 8.42 8.26 2b7qA1 LYS 166 HA -0.01 0.10 0.85 -0.75 4.32 4.51 2b7qA1 LYS 166 HB2 0.02 0.03 0.10 -0.04 1.87 1.97 2b7qA1 LYS 166 HB3 0.01 -0.02 0.03 -0.04 1.79 1.77 2b7qA1 LYS 166 HG2 0.00 0.03 -0.16 -0.04 1.46 1.30 2b7qA1 LYS 166 HG3 0.00 -0.02 -0.27 -0.04 1.46 1.13 2b7qA1 LYS 166 HD2 0.02 0.01 -0.01 -0.04 1.69 1.66 2b7qA1 LYS 166 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 2b7qA1 LYS 166 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.89 2b7qA1 LYS 166 HE3 0.02 0.05 -0.07 -0.04 2.99 2.94 2b7qA1 ASP 167 H 0.00 0.12 0.08 -0.55 8.40 8.06 2b7qA1 ASP 167 HA 0.02 -0.02 0.40 -0.75 4.63 4.27 2b7qA1 ASP 167 HB2 0.04 0.00 -0.21 -0.04 2.71 2.50 2b7qA1 ASP 167 HB3 0.07 0.25 0.37 -0.04 2.70 3.35 2b7qA1 LEU 168 H 0.02 0.12 0.11 -0.55 8.37 8.07 2b7qA1 LEU 168 HA 0.08 0.13 0.37 -0.75 4.35 4.17 2b7qA1 LEU 168 HB2 0.01 -0.02 0.11 -0.04 1.64 1.69 2b7qA1 LEU 168 HB3 0.02 0.06 0.12 -0.04 1.64 1.81 2b7qA1 LEU 168 HG 0.03 -0.01 -0.04 -0.04 1.64 1.58 2b7qA1 LEU 168 HD13 -0.00 0.04 -0.13 -0.04 0.93 0.79 2b7qA1 LEU 168 HD23 0.09 -0.00 -0.13 -0.04 0.89 0.81 2b7qA1 LYS 169 H 0.02 0.09 0.05 -0.55 8.42 8.03 2b7qA1 LYS 169 HA -0.00 0.19 0.50 -0.75 4.32 4.25 2b7qA1 LYS 169 HB2 0.00 0.02 0.12 -0.04 1.87 1.96 2b7qA1 LYS 169 HB3 0.01 -0.14 0.09 -0.04 1.79 1.71 2b7qA1 LYS 169 HG2 -0.02 -0.01 -0.18 -0.04 1.46 1.21 2b7qA1 LYS 169 HG3 -0.01 0.22 0.08 -0.04 1.46 1.70 2b7qA1 LYS 169 HD2 0.01 0.00 -0.04 -0.04 1.69 1.61 2b7qA1 LYS 169 HD3 0.01 -0.09 -0.03 -0.04 1.68 1.53 2b7qA1 LYS 169 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.88 2b7qA1 LYS 169 HE3 0.01 0.14 -0.01 -0.04 2.99 3.09 2b7qA1 SER 170 H 0.03 0.01 -0.32 -0.55 8.46 7.63 2b7qA1 SER 170 HA -0.10 0.08 0.38 -0.75 4.49 4.09 2b7qA1 SER 170 HB2 0.03 -0.04 0.07 -0.04 3.95 3.97 2b7qA1 SER 170 HB3 0.08 0.10 0.04 -0.04 3.93 4.11 2b7qA1 PHE 171 H 0.17 0.40 -0.46 -0.55 8.34 7.90 2b7qA1 PHE 171 HA 0.07 0.05 0.58 -0.75 4.62 4.57 2b7qA1 PHE 171 HB2 0.03 0.09 0.10 -0.04 3.15 3.34 2b7qA1 PHE 171 HB3 0.00 0.09 0.24 -0.04 3.06 3.35 2b7qA1 PHE 171 HD2 0.04 0.00 -0.06 -0.04 7.28 7.22 2b7qA1 PHE 171 HE2 0.03 -0.01 -0.09 -0.04 7.38 7.26 2b7qA1 PHE 171 HZ 0.05 0.00 -0.09 -0.04 7.32 7.24 2b7qA1 LEU 172 H 0.08 0.50 0.08 -0.55 8.37 8.48 2b7qA1 LEU 172 HA -0.25 -0.02 0.33 -0.75 4.35 3.66 2b7qA1 LEU 172 HB2 -0.03 0.29 0.06 -0.04 1.64 1.91 2b7qA1 LEU 172 HB3 -0.06 -0.02 0.07 -0.04 1.64 1.59 2b7qA1 LEU 172 HG 0.11 0.00 -0.04 -0.04 1.64 1.67 2b7qA1 LEU 172 HD13 -0.01 0.03 -0.18 -0.04 0.93 0.72 2b7qA1 LEU 172 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 2b7qA1 THR 173 H -0.19 0.17 -0.96 -0.55 8.28 6.75 2b7qA1 THR 173 HA -0.11 0.14 0.80 -0.75 4.39 4.47 2b7qA1 HIS 174 H -0.26 0.42 0.06 -0.55 8.41 8.09 2b7qA1 HIS 174 HA -0.05 0.07 0.54 -0.75 4.63 4.44 2b7qA1 HIS 174 HB2 -0.07 0.08 0.16 -0.04 3.26 3.39 2b7qA1 HIS 174 HB3 -0.03 -0.04 0.18 -0.04 3.20 3.26 2b7qA1 HIS 174 HD2 0.07 -0.03 0.04 -0.04 6.97 7.01 2b7qA1 HIS 174 HE1 0.01 -0.04 0.00 -0.04 7.75 7.68 2b7qA1 ALA 175 H -0.17 0.06 -0.78 -0.55 8.40 6.97 2b7qA1 ALA 175 HA -0.13 0.15 0.61 -0.75 4.34 4.22 2b7qA1 ALA 175 HB3 -0.31 0.03 -0.07 -0.04 1.41 1.02 2b7qA1 ARG 176 H -0.09 0.25 -0.13 -0.55 8.46 7.93 2b7qA1 ARG 176 HA -0.02 0.05 0.25 -0.75 4.34 3.87 2b7qA1 ARG 176 HB2 -0.01 0.09 0.11 -0.04 1.90 2.04 2b7qA1 ARG 176 HB3 0.02 -0.01 0.03 -0.04 1.80 1.80 2b7qA1 ARG 176 HG2 -0.07 0.34 0.33 -0.04 1.67 2.23 2b7qA1 ARG 176 HG3 -0.04 -0.04 0.15 -0.04 1.67 1.70 2b7qA1 ARG 176 HD2 -0.02 -0.01 0.05 -0.04 3.22 3.21 2b7qA1 ARG 176 HD3 -0.04 -0.05 0.04 -0.04 3.22 3.12 2b7qA1 LYS 177 H 0.00 0.17 -0.51 -0.55 8.42 7.53 2b7qA1 LYS 177 HA 0.02 0.10 0.56 -0.75 4.32 4.26 2b7qA1 LYS 177 HB2 0.01 -0.04 0.09 -0.04 1.87 1.89 2b7qA1 LYS 177 HB3 0.02 0.00 0.04 -0.04 1.79 1.82 2b7qA1 LYS 177 HG2 0.06 0.01 -0.04 -0.04 1.46 1.45 2b7qA1 LYS 177 HG3 0.02 0.11 -0.30 -0.04 1.46 1.24 2b7qA1 LYS 177 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 2b7qA1 LYS 177 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 2b7qA1 LYS 177 HE2 0.01 0.02 -0.12 -0.04 2.99 2.86 2b7qA1 LYS 177 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2b7qA1 ASN 178 H -0.01 0.45 -0.40 -0.55 8.53 8.02 2b7qA1 ASN 178 HA 0.00 0.12 0.85 -0.75 4.76 4.97 2b7qA1 ASN 178 HB2 -0.01 0.13 0.20 -0.04 2.88 3.16 2b7qA1 ASN 178 HB3 -0.00 -0.10 0.24 -0.04 2.79 2.89 2b7qA1 ASN 178 HD21 0.00 -0.09 0.01 -0.04 7.03 6.91 2b7qA1 ASN 178 HD22 0.00 0.23 0.10 -0.04 7.74 8.03 2b7qA1 LEU 179 H 0.02 0.33 -0.42 -0.55 8.37 7.75 2b7qA1 LEU 179 HA 0.01 0.06 0.66 -0.75 4.35 4.33 2b7qA1 LEU 179 HB2 0.00 0.09 -0.20 -0.04 1.64 1.49 2b7qA1 LEU 179 HB3 0.00 0.04 0.03 -0.04 1.64 1.68 2b7qA1 LEU 179 HG -0.03 0.09 -0.34 -0.04 1.64 1.32 2b7qA1 LEU 179 HD13 -0.05 -0.04 -0.46 -0.04 0.93 0.33 2b7qA1 LEU 179 HD23 -0.01 -0.04 -0.01 -0.04 0.89 0.79 2b7qA1 PRO 180 HA 0.06 0.09 0.68 -0.51 4.44 4.75 2b7qA1 PRO 180 HB2 0.04 -0.05 0.01 -0.04 2.28 2.24 2b7qA1 PRO 180 HB3 0.03 0.04 0.07 -0.04 2.02 2.11 2b7qA1 PRO 180 HG2 0.01 -0.02 0.08 -0.04 2.03 2.06 2b7qA1 PRO 180 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 2b7qA1 PRO 180 HD2 0.01 0.09 0.18 -0.04 3.68 3.92 2b7qA1 PRO 180 HD3 0.02 0.13 0.09 -0.04 3.65 3.84 2b7qA1 PHE 181 H 0.19 0.13 0.17 -0.55 8.34 8.28 2b7qA1 PHE 181 HA -0.01 0.17 0.34 -0.75 4.62 4.36 2b7qA1 PHE 181 HB2 -0.01 0.04 0.17 -0.04 3.15 3.30 2b7qA1 PHE 181 HB3 -0.01 -0.07 0.09 -0.04 3.06 3.04 2b7qA1 PHE 181 HD2 -0.01 0.02 0.02 -0.04 7.28 7.27 2b7qA1 PHE 181 HE2 -0.01 -0.01 0.00 -0.04 7.38 7.33 2b7qA1 PHE 181 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 2b7qA1 THR 182 H 0.04 0.01 -0.35 -0.55 8.28 7.43 2b7qA1 THR 182 HA -0.26 0.23 0.74 -0.75 4.39 4.35 2b7qA1 THR 182 HB -0.08 0.01 0.17 -0.04 4.32 4.38 2b7qA1 THR 182 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.10 2b7qA1 ALA 183 H -0.05 0.49 -0.38 -0.55 8.40 7.92 2b7qA1 ALA 183 HA -0.04 0.11 0.99 -0.75 4.34 4.65 2b7qA1 ALA 183 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.38 2b7qA1 LYS 184 H -0.04 0.09 0.17 -0.55 8.42 8.09 2b7qA1 LYS 184 HA -0.05 0.18 0.56 -0.75 4.32 4.25 2b7qA1 LYS 184 HB2 -0.03 -0.06 -0.01 -0.04 1.87 1.73 2b7qA1 LYS 184 HB3 -0.03 -0.06 -0.04 -0.04 1.79 1.62 2b7qA1 LYS 184 HG2 -0.06 0.08 -0.04 -0.04 1.46 1.39 2b7qA1 LYS 184 HG3 -0.06 0.04 -0.02 -0.04 1.46 1.38 2b7qA1 LYS 184 HD2 -0.05 -0.05 -0.06 -0.04 1.69 1.50 2b7qA1 LYS 184 HD3 -0.04 0.01 -0.09 -0.04 1.68 1.52 2b7qA1 LYS 184 HE2 -0.06 0.05 -0.02 -0.04 2.99 2.92 2b7qA1 LYS 184 HE3 -0.06 0.00 -0.03 -0.04 2.99 2.86 2b7qA1 ILE 185 H -0.03 0.10 0.11 -0.55 8.25 7.87 2b7qA1 ILE 185 HA -0.02 0.57 1.09 -0.75 4.18 5.06 2b7qA1 ILE 185 HB -0.03 -0.12 0.19 -0.04 1.89 1.89 2b7qA1 ILE 185 HG12 -0.04 0.07 -0.13 -0.04 1.49 1.35 2b7qA1 ILE 185 HG13 -0.04 0.04 -0.26 -0.04 1.21 0.91 2b7qA1 ILE 185 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 2b7qA1 ILE 185 HD13 -0.07 -0.01 -0.03 -0.04 0.88 0.73 2b7qA1 GLU 186 H -0.00 0.34 0.05 -0.55 8.60 8.45 2b7qA1 GLU 186 HA -0.00 0.18 0.73 -0.75 4.29 4.44 2b7qA1 GLU 186 HB2 0.03 0.01 -0.13 -0.04 2.09 1.96 2b7qA1 GLU 186 HB3 0.04 -0.02 -0.03 -0.04 1.99 1.94 2b7qA1 GLU 186 HG2 0.04 0.02 -0.45 -0.04 2.34 1.91 2b7qA1 GLU 186 HG3 0.03 -0.04 -0.33 -0.04 2.34 1.96 2b7qA1 ILE 187 H 0.00 0.54 0.22 -0.55 8.25 8.45 2b7qA1 ILE 187 HA -0.01 0.27 1.10 -0.75 4.18 4.79 2b7qA1 ILE 187 HB -0.01 0.02 0.07 -0.04 1.89 1.93 2b7qA1 ILE 187 HG12 -0.00 0.04 -0.31 -0.04 1.49 1.17 2b7qA1 ILE 187 HG13 -0.01 0.08 -0.36 -0.04 1.21 0.88 2b7qA1 ILE 187 HG23 0.00 0.02 -0.11 -0.04 0.93 0.79 2b7qA1 ILE 187 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 2b7qA1 GLU 188 H 0.01 0.47 0.35 -0.55 8.60 8.88 2b7qA1 GLU 188 HA 0.02 0.05 0.76 -0.75 4.29 4.37 2b7qA1 GLU 188 HB2 0.03 -0.03 0.25 -0.04 2.09 2.29 2b7qA1 GLU 188 HB3 0.02 -0.04 -0.03 -0.04 1.99 1.90 2b7qA1 GLU 188 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 2b7qA1 GLU 188 HG3 0.01 0.08 -0.11 -0.04 2.34 2.28 2b7qA1 CYS 189 H 0.03 0.22 0.07 -0.55 8.50 8.27 2b7qA1 CYS 189 HA 0.02 0.07 0.85 -0.75 4.58 4.77 2b7qA1 CYS 189 HB2 0.02 0.30 0.12 -0.04 2.97 3.38 2b7qA1 CYS 189 HB3 0.02 -0.10 0.07 -0.04 2.97 2.91 2b7qA1 GLU 190 H 0.03 0.11 0.19 -0.55 8.60 8.38 2b7qA1 GLU 190 HA 0.04 0.35 0.94 -0.75 4.29 4.86 2b7qA1 GLU 190 HB2 0.03 -0.03 0.07 -0.04 2.09 2.11 2b7qA1 GLU 190 HB3 0.03 0.10 0.17 -0.04 1.99 2.25 2b7qA1 GLU 190 HG2 0.03 0.09 -0.05 -0.04 2.34 2.36 2b7qA1 GLU 190 HG3 0.02 -0.14 -0.13 -0.04 2.34 2.06 2b7qA1 SER 191 H 0.04 0.10 0.09 -0.55 8.46 8.15 2b7qA1 SER 191 HA 0.09 0.22 0.64 -0.75 4.49 4.68 2b7qA1 SER 191 HB2 0.08 0.00 0.12 -0.04 3.95 4.12 2b7qA1 SER 191 HB3 0.05 0.14 -0.18 -0.04 3.93 3.90 2b7qA1 PHE 192 H 0.23 0.21 0.14 -0.55 8.34 8.37 2b7qA1 PHE 192 HA 0.05 0.14 0.39 -0.75 4.62 4.44 2b7qA1 PHE 192 HB2 0.03 0.08 0.19 -0.04 3.15 3.41 2b7qA1 PHE 192 HB3 0.02 -0.11 0.20 -0.04 3.06 3.13 2b7qA1 PHE 192 HD2 0.03 -0.00 -0.03 -0.04 7.28 7.24 2b7qA1 PHE 192 HE2 0.00 0.09 -0.42 -0.04 7.38 7.01 2b7qA1 PHE 192 HZ -0.11 0.07 -0.03 -0.04 7.32 7.22 2b7qA1 GLU 193 H 0.18 0.12 -0.05 -0.55 8.60 8.31 2b7qA1 GLU 193 HA -0.12 0.08 0.29 -0.75 4.29 3.79 2b7qA1 GLU 193 HB2 0.07 -0.05 0.06 -0.04 2.09 2.12 2b7qA1 GLU 193 HB3 0.01 0.04 -0.08 -0.04 1.99 1.92 2b7qA1 GLU 193 HG2 0.11 0.00 0.06 -0.04 2.34 2.47 2b7qA1 GLU 193 HG3 0.04 0.04 0.03 -0.04 2.34 2.42 2b7qA1 GLU 194 H -0.01 0.23 -0.61 -0.55 8.60 7.67 2b7qA1 GLU 194 HA -0.02 0.06 0.57 -0.75 4.29 4.14 2b7qA1 GLU 194 HB2 0.00 0.09 0.22 -0.04 2.09 2.36 2b7qA1 GLU 194 HB3 -0.01 0.04 0.05 -0.04 1.99 2.04 2b7qA1 GLU 194 HG2 0.00 0.06 0.01 -0.04 2.34 2.36 2b7qA1 GLU 194 HG3 0.02 -0.05 0.04 -0.04 2.34 2.31 2b7qA1 ALA 195 H -0.05 0.37 0.15 -0.55 8.40 8.32 2b7qA1 ALA 195 HA -0.04 -0.00 0.33 -0.75 4.34 3.87 2b7qA1 ALA 195 HB3 -0.06 0.04 0.09 -0.04 1.41 1.44 2b7qA1 LYS 196 H -0.13 0.17 -0.72 -0.55 8.42 7.18 2b7qA1 LYS 196 HA 0.06 0.10 0.45 -0.75 4.32 4.17 2b7qA1 LYS 196 HB2 -0.04 -0.02 0.01 -0.04 1.87 1.78 2b7qA1 LYS 196 HB3 -0.04 0.08 0.12 -0.04 1.79 1.91 2b7qA1 LYS 196 HG2 0.10 -0.01 -0.19 -0.04 1.46 1.32 2b7qA1 LYS 196 HG3 0.42 0.02 -0.02 -0.04 1.46 1.84 2b7qA1 LYS 196 HD2 0.09 0.02 -0.02 -0.04 1.69 1.74 2b7qA1 LYS 196 HD3 -0.09 -0.00 -0.01 -0.04 1.68 1.54 2b7qA1 LYS 196 HE2 -0.04 0.00 0.04 -0.04 2.99 2.94 2b7qA1 LYS 196 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 2b7qA1 ASN 197 H -0.03 0.31 0.12 -0.55 8.53 8.38 2b7qA1 ASN 197 HA -0.01 -0.02 0.36 -0.75 4.76 4.33 2b7qA1 ASN 197 HB2 -0.02 0.05 0.23 -0.04 2.88 3.10 2b7qA1 ASN 197 HB3 -0.02 0.03 0.08 -0.04 2.79 2.84 2b7qA1 ASN 197 HD21 -0.01 -0.10 0.06 -0.04 7.03 6.94 2b7qA1 ASN 197 HD22 -0.01 0.03 0.04 -0.04 7.74 7.75 2b7qA1 ALA 198 H -0.05 0.45 -0.67 -0.55 8.40 7.58 2b7qA1 ALA 198 HA -0.05 -0.08 0.26 -0.75 4.34 3.72 2b7qA1 ALA 198 HB3 -0.06 0.08 0.04 -0.04 1.41 1.43 2b7qA1 MET 199 H -0.17 0.36 0.10 -0.55 8.47 8.21 2b7qA1 MET 199 HA -0.32 0.13 0.22 -0.75 4.52 3.79 2b7qA1 MET 199 HB2 -0.51 -0.04 0.17 -0.04 2.15 1.72 2b7qA1 MET 199 HB3 -1.27 0.01 -0.01 -0.04 2.03 0.71 2b7qA1 MET 199 HG2 -0.19 0.07 0.03 -0.04 2.63 2.50 2b7qA1 MET 199 HG3 -0.17 0.00 0.15 -0.04 2.56 2.51 2b7qA1 MET 199 HE3 -0.04 -0.05 -0.15 -0.04 2.10 1.82 2b7qA1 ASN 200 H -0.34 0.39 -0.25 -0.55 8.53 7.78 2b7qA1 ASN 200 HA -0.19 -0.02 0.31 -0.75 4.76 4.11 2b7qA1 ASN 200 HB2 0.01 -0.04 0.03 -0.04 2.88 2.83 2b7qA1 ASN 200 HB3 -0.05 0.08 0.05 -0.04 2.79 2.82 2b7qA1 ASN 200 HD21 0.06 -0.04 -0.01 -0.04 7.03 6.99 2b7qA1 ASN 200 HD22 0.12 0.00 -0.00 -0.04 7.74 7.83 2b7qA1 ALA 201 H -0.10 0.69 -0.02 -0.55 8.40 8.43 2b7qA1 ALA 201 HA -0.03 -0.12 0.48 -0.75 4.34 3.91 2b7qA1 ALA 201 HB3 -0.02 -0.05 0.05 -0.04 1.41 1.35 2b7qA1 GLY 202 H -0.14 0.59 -0.30 -0.55 8.43 8.03 2b7qA1 GLY 202 HA2 -0.07 0.04 0.29 -0.51 4.01 3.77 2b7qA1 GLY 202 HA3 -0.05 0.08 0.78 -0.51 4.01 4.31 2b7qA1 ALA 203 H -0.06 0.03 -0.15 -0.55 8.40 7.67 2b7qA1 ALA 203 HA -0.04 0.03 0.42 -0.75 4.34 3.99 2b7qA1 ALA 203 HB3 -0.06 0.01 -0.08 -0.04 1.41 1.24 2b7qA1 ASP 204 H -0.03 0.13 0.24 -0.55 8.40 8.19 2b7qA1 ASP 204 HA -0.02 0.25 0.59 -0.75 4.63 4.69 2b7qA1 ASP 204 HB2 -0.03 -0.24 0.04 -0.04 2.71 2.44 2b7qA1 ASP 204 HB3 -0.03 0.02 0.07 -0.04 2.70 2.72 2b7qA1 ILE 205 H -0.02 0.27 -0.15 -0.55 8.25 7.81 2b7qA1 ILE 205 HA -0.01 0.31 0.57 -0.75 4.18 4.29 2b7qA1 ILE 205 HB 0.00 -0.16 -0.15 -0.04 1.89 1.54 2b7qA1 ILE 205 HG12 -0.02 0.15 -0.02 -0.04 1.49 1.57 2b7qA1 ILE 205 HG13 -0.02 -0.08 -0.63 -0.04 1.21 0.44 2b7qA1 ILE 205 HG23 0.01 -0.01 -0.29 -0.04 0.93 0.59 2b7qA1 ILE 205 HD13 -0.05 -0.02 -0.17 -0.04 0.88 0.60 2b7qA1 VAL 206 H 0.01 0.50 0.11 -0.55 8.24 8.30 2b7qA1 VAL 206 HA 0.00 0.11 1.03 -0.75 4.13 4.53 2b7qA1 VAL 206 HB 0.00 0.10 0.14 -0.04 2.12 2.32 2b7qA1 VAL 206 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.88 2b7qA1 VAL 206 HG23 -0.04 0.00 -0.15 -0.04 0.95 0.72 2b7qA1 MET 207 H 0.02 0.73 0.36 -0.55 8.47 9.04 2b7qA1 MET 207 HA 0.05 0.17 0.91 -0.75 4.52 4.89 2b7qA1 MET 207 HB2 0.05 -0.00 -0.05 -0.04 2.15 2.11 2b7qA1 MET 207 HB3 0.03 -0.16 0.10 -0.04 2.03 1.96 2b7qA1 MET 207 HG2 0.04 -0.16 0.06 -0.04 2.63 2.53 2b7qA1 MET 207 HG3 0.06 0.03 -0.05 -0.04 2.56 2.55 2b7qA1 MET 207 HE3 0.04 0.01 -0.14 -0.04 2.10 1.97 2b7qA1 CYS 208 H 0.05 0.24 0.25 -0.55 8.50 8.49 2b7qA1 CYS 208 HA 0.06 0.22 0.89 -0.75 4.58 4.99 2b7qA1 CYS 208 HB2 0.09 -0.09 0.28 -0.04 2.97 3.20 2b7qA1 CYS 208 HB3 0.10 -0.05 0.00 -0.04 2.97 2.98 2b7qA1 ASP 209 H 0.04 0.62 0.23 -0.55 8.40 8.74 2b7qA1 ASP 209 HA 0.03 0.52 0.96 -0.75 4.63 5.38 2b7qA1 ASP 209 HB2 0.03 -0.04 0.02 -0.04 2.71 2.68 2b7qA1 ASP 209 HB3 0.03 0.01 -0.01 -0.04 2.70 2.68 2b7qA1 ASN 210 H 0.02 0.13 0.33 -0.55 8.53 8.47 2b7qA1 ASN 210 HA 0.05 -0.12 0.37 -0.75 4.76 4.31 2b7qA1 ASN 210 HB2 0.04 0.14 0.04 -0.04 2.88 3.06 2b7qA1 ASN 210 HB3 0.04 -0.02 0.14 -0.04 2.79 2.91 2b7qA1 ASN 210 HD21 0.02 0.06 0.00 -0.04 7.03 7.06 2b7qA1 ASN 210 HD22 0.02 0.02 -0.16 -0.04 7.74 7.59 2b7qA1 LEU 211 H 0.13 0.16 -0.07 -0.55 8.37 8.04 2b7qA1 LEU 211 HA 0.08 0.15 0.79 -0.75 4.35 4.62 2b7qA1 LEU 211 HB2 0.13 -0.02 -0.19 -0.04 1.64 1.51 2b7qA1 LEU 211 HB3 0.10 -0.06 -0.12 -0.04 1.64 1.52 2b7qA1 LEU 211 HG 0.07 0.19 -0.63 -0.04 1.64 1.23 2b7qA1 LEU 211 HD13 0.09 -0.07 -0.38 -0.04 0.93 0.53 2b7qA1 LEU 211 HD23 0.06 0.22 0.11 -0.04 0.89 1.24 2b7qA1 SER 212 H 0.06 0.16 0.12 -0.55 8.46 8.25 2b7qA1 SER 212 HA 0.04 0.13 0.50 -0.75 4.49 4.40 2b7qA1 SER 212 HB2 -0.03 0.01 0.11 -0.04 3.95 4.00 2b7qA1 SER 212 HB3 0.02 0.09 0.11 -0.04 3.93 4.12 2b7qA1 VAL 213 H -0.24 0.19 0.17 -0.55 8.24 7.81 2b7qA1 VAL 213 HA -0.26 0.12 0.37 -0.75 4.13 3.60 2b7qA1 VAL 213 HB -0.13 -0.08 0.13 -0.04 2.12 2.00 2b7qA1 VAL 213 HG13 -0.12 0.04 -0.11 -0.04 0.97 0.74 2b7qA1 VAL 213 HG23 -0.38 0.02 0.05 -0.04 0.95 0.60 2b7qA1 LEU 214 H -0.06 0.09 -0.14 -0.55 8.37 7.72 2b7qA1 LEU 214 HA -0.04 0.12 0.41 -0.75 4.35 4.08 2b7qA1 LEU 214 HB2 -0.04 -0.03 -0.00 -0.04 1.64 1.53 2b7qA1 LEU 214 HB3 -0.05 0.06 0.04 -0.04 1.64 1.66 2b7qA1 LEU 214 HG -0.05 -0.08 0.04 -0.04 1.64 1.52 2b7qA1 LEU 214 HD13 -0.03 0.02 0.00 -0.04 0.93 0.87 2b7qA1 LEU 214 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.81 2b7qA1 GLU 215 H -0.01 0.35 -0.32 -0.55 8.60 8.08 2b7qA1 GLU 215 HA -0.00 0.05 0.49 -0.75 4.29 4.08 2b7qA1 GLU 215 HB2 0.03 0.00 0.14 -0.04 2.09 2.23 2b7qA1 GLU 215 HB3 0.08 0.02 -0.11 -0.04 1.99 1.94 2b7qA1 GLU 215 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 2b7qA1 GLU 215 HG3 0.04 -0.00 0.09 -0.04 2.34 2.43 2b7qA1 THR 216 H 0.04 0.42 -0.18 -0.55 8.28 8.01 2b7qA1 THR 216 HA 0.13 0.04 0.42 -0.75 4.39 4.22 2b7qA1 THR 216 HB 0.05 0.12 0.13 -0.04 4.32 4.58 2b7qA1 THR 216 HG23 0.11 0.02 -0.17 -0.04 1.22 1.14 2b7qA1 LYS 217 H 0.02 0.61 0.10 -0.55 8.42 8.59 2b7qA1 LYS 217 HA 0.05 0.18 0.36 -0.75 4.32 4.16 2b7qA1 LYS 217 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.88 2b7qA1 LYS 217 HB3 0.01 0.01 -0.01 -0.04 1.79 1.77 2b7qA1 LYS 217 HG2 0.00 0.14 0.07 -0.04 1.46 1.63 2b7qA1 LYS 217 HG3 -0.02 0.11 0.06 -0.04 1.46 1.57 2b7qA1 LYS 217 HD2 -0.03 -0.10 -0.09 -0.04 1.69 1.43 2b7qA1 LYS 217 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.62 2b7qA1 LYS 217 HE2 -0.02 0.19 -0.09 -0.04 2.99 3.03 2b7qA1 LYS 217 HE3 -0.05 -0.11 -0.12 -0.04 2.99 2.67 2b7qA1 GLU 218 H 0.03 0.27 -0.60 -0.55 8.60 7.76 2b7qA1 GLU 218 HA 0.01 0.05 0.41 -0.75 4.29 4.02 2b7qA1 GLU 218 HB2 -0.13 0.17 0.11 -0.04 2.09 2.20 2b7qA1 GLU 218 HB3 -0.76 -0.06 -0.00 -0.04 1.99 1.13 2b7qA1 GLU 218 HG2 -0.27 -0.01 0.06 -0.04 2.34 2.08 2b7qA1 GLU 218 HG3 -0.18 0.11 0.07 -0.04 2.34 2.31 2b7qA1 ILE 219 H 0.26 0.48 -0.16 -0.55 8.25 8.28 2b7qA1 ILE 219 HA 0.38 0.03 0.55 -0.75 4.18 4.37 2b7qA1 ILE 219 HB 0.16 0.12 0.15 -0.04 1.89 2.28 2b7qA1 ILE 219 HG12 0.15 -0.05 0.03 -0.04 1.49 1.57 2b7qA1 ILE 219 HG13 0.44 0.10 0.12 -0.04 1.21 1.83 2b7qA1 ILE 219 HG23 0.07 0.00 -0.10 -0.04 0.93 0.86 2b7qA1 ILE 219 HD13 0.12 -0.04 -0.04 -0.04 0.88 0.88 2b7qA1 ALA 220 H 0.13 0.61 0.07 -0.55 8.40 8.66 2b7qA1 ALA 220 HA 0.08 0.04 0.38 -0.75 4.34 4.08 2b7qA1 ALA 220 HB3 0.07 0.01 0.05 -0.04 1.41 1.50 2b7qA1 ALA 221 H 0.14 0.29 -0.75 -0.55 8.40 7.54 2b7qA1 ALA 221 HA 0.07 0.07 0.52 -0.75 4.34 4.25 2b7qA1 ALA 221 HB3 0.09 0.02 0.10 -0.04 1.41 1.58 2b7qA1 TYR 222 H 0.33 0.61 0.11 -0.55 8.29 8.79 2b7qA1 TYR 222 HA 0.08 -0.03 0.35 -0.75 4.56 4.21 2b7qA1 TYR 222 HB2 0.27 0.03 0.20 -0.04 3.06 3.53 2b7qA1 TYR 222 HB3 0.13 0.03 0.14 -0.04 2.98 3.24 2b7qA1 TYR 222 HD2 0.01 -0.01 0.05 -0.04 7.15 7.15 2b7qA1 TYR 222 HE2 0.23 -0.04 0.02 -0.04 6.85 7.02 2b7qA1 ARG 223 H 0.12 0.27 -1.07 -0.55 8.46 7.22 2b7qA1 ARG 223 HA -0.03 0.01 0.59 -0.75 4.34 4.16 2b7qA1 ARG 223 HB2 0.05 0.02 0.02 -0.04 1.90 1.95 2b7qA1 ARG 223 HB3 0.05 0.06 0.13 -0.04 1.80 2.00 2b7qA1 ARG 223 HG2 0.04 0.18 0.13 -0.04 1.67 1.97 2b7qA1 ARG 223 HG3 0.03 -0.08 0.01 -0.04 1.67 1.60 2b7qA1 ARG 223 HD2 0.03 -0.04 -0.23 -0.04 3.22 2.94 2b7qA1 ARG 223 HD3 0.06 0.04 0.03 -0.04 3.22 3.30 2b7qA1 ASP 224 H 0.03 0.44 0.08 -0.55 8.40 8.41 2b7qA1 ASP 224 HA -0.01 -0.02 0.27 -0.75 4.63 4.12 2b7qA1 ASP 224 HB2 0.01 0.03 0.14 -0.04 2.71 2.85 2b7qA1 ASP 224 HB3 -0.01 -0.09 0.10 -0.04 2.70 2.66 2b7qA1 ALA 225 H -0.01 0.15 -1.17 -0.55 8.40 6.83 2b7qA1 ALA 225 HA -0.15 -0.03 0.31 -0.75 4.34 3.72 2b7qA1 ALA 225 HB3 -0.08 0.04 0.02 -0.04 1.41 1.36 2b7qA1 HIS 226 H -0.21 0.21 0.08 -0.55 8.41 7.95 2b7qA1 HIS 226 HA -0.22 0.16 0.83 -0.75 4.63 4.65 2b7qA1 HIS 226 HB2 -0.65 -0.01 0.14 -0.04 3.26 2.71 2b7qA1 HIS 226 HB3 -0.61 -0.02 0.01 -0.04 3.20 2.53 2b7qA1 HIS 226 HD2 -0.12 0.03 -0.02 -0.04 6.97 6.82 2b7qA1 HIS 226 HE1 0.13 -0.04 -0.02 -0.04 7.75 7.77 2b7qA1 TYR 227 H -0.13 0.13 0.12 -0.55 8.29 7.86 2b7qA1 TYR 227 HA -0.07 0.13 0.75 -0.75 4.56 4.62 2b7qA1 TYR 227 HB2 -0.13 -0.01 0.19 -0.04 3.06 3.07 2b7qA1 TYR 227 HB3 -0.06 0.04 -0.04 -0.04 2.98 2.88 2b7qA1 TYR 227 HD2 -0.20 0.05 -0.02 -0.04 7.15 6.95 2b7qA1 TYR 227 HE2 -0.11 -0.01 -0.05 -0.04 6.85 6.63 2b7qA1 PRO 228 HA -0.01 0.16 0.45 -0.51 4.44 4.53 2b7qA1 PRO 228 HB2 -0.27 -0.05 -0.05 -0.04 2.28 1.86 2b7qA1 PRO 228 HB3 -0.17 0.15 -0.05 -0.04 2.02 1.91 2b7qA1 PRO 228 HG2 -0.66 -0.16 0.13 -0.04 2.03 1.29 2b7qA1 PRO 228 HG3 -0.42 0.05 0.06 -0.04 2.03 1.67 2b7qA1 PRO 228 HD2 -0.11 0.00 0.28 -0.04 3.68 3.81 2b7qA1 PRO 228 HD3 -0.17 0.60 -0.01 -0.04 3.65 4.04 2b7qA1 PHE 229 H -0.04 0.17 -0.02 -0.55 8.34 7.90 2b7qA1 PHE 229 HA 0.01 0.10 0.56 -0.75 4.62 4.54 2b7qA1 PHE 229 HB2 0.02 0.02 0.17 -0.04 3.15 3.32 2b7qA1 PHE 229 HB3 -0.00 -0.01 0.19 -0.04 3.06 3.20 2b7qA1 PHE 229 HD2 0.00 0.05 -0.11 -0.04 7.28 7.18 2b7qA1 PHE 229 HE2 -0.00 -0.00 -0.02 -0.04 7.38 7.31 2b7qA1 PHE 229 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 2b7qA1 VAL 230 H 0.13 0.56 -0.58 -0.55 8.24 7.81 2b7qA1 VAL 230 HA 0.05 0.22 0.74 -0.75 4.13 4.38 2b7qA1 VAL 230 HB 0.04 0.05 -0.04 -0.04 2.12 2.14 2b7qA1 VAL 230 HG13 -0.03 0.03 -0.21 -0.04 0.97 0.72 2b7qA1 VAL 230 HG23 0.03 -0.02 -0.29 -0.04 0.95 0.63 2b7qA1 LEU 231 H 0.02 0.18 0.09 -0.55 8.37 8.12 2b7qA1 LEU 231 HA 0.03 0.04 0.40 -0.75 4.35 4.06 2b7qA1 LEU 231 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.65 2b7qA1 LEU 231 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.58 2b7qA1 LEU 231 HG -0.03 -0.03 -0.00 -0.04 1.64 1.53 2b7qA1 LEU 231 HD13 -0.00 0.01 0.04 -0.04 0.93 0.93 2b7qA1 LEU 231 HD23 -0.01 0.02 0.03 -0.04 0.89 0.89 2b7qA1 LEU 232 H 0.02 0.09 0.30 -0.55 8.37 8.23 2b7qA1 LEU 232 HA 0.03 0.29 1.03 -0.75 4.35 4.95 2b7qA1 LEU 232 HB2 0.04 -0.15 0.22 -0.04 1.64 1.71 2b7qA1 LEU 232 HB3 0.05 -0.04 -0.01 -0.04 1.64 1.60 2b7qA1 LEU 232 HG 0.04 0.26 -0.20 -0.04 1.64 1.70 2b7qA1 LEU 232 HD13 0.06 0.01 -0.05 -0.04 0.93 0.91 2b7qA1 LEU 232 HD23 0.03 0.00 0.07 -0.04 0.89 0.96 2b7qA1 GLU 233 H 0.04 0.69 0.34 -0.55 8.60 9.12 2b7qA1 GLU 233 HA 0.04 0.50 1.15 -0.75 4.29 5.23 2b7qA1 GLU 233 HB2 0.04 -0.00 -0.23 -0.04 2.09 1.86 2b7qA1 GLU 233 HB3 0.06 -0.10 0.03 -0.04 1.99 1.94 2b7qA1 GLU 233 HG2 0.07 -0.11 -0.41 -0.04 2.34 1.85 2b7qA1 GLU 233 HG3 0.06 0.10 -0.22 -0.04 2.34 2.24 2b7qA1 ALA 234 H 0.05 0.71 0.38 -0.55 8.40 8.99 2b7qA1 ALA 234 HA 0.06 0.10 0.79 -0.75 4.34 4.54 2b7qA1 ALA 234 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 2b7qA1 SER 235 H 0.01 0.52 0.24 -0.55 8.46 8.68 2b7qA1 SER 235 HA -0.04 0.16 0.78 -0.75 4.49 4.64 2b7qA1 SER 235 HB2 0.03 -0.00 -0.16 -0.04 3.95 3.77 2b7qA1 SER 235 HB3 0.02 -0.08 0.01 -0.04 3.93 3.84 2b7qA1 GLY 236 H -0.07 0.13 0.06 -0.55 8.43 7.99 2b7qA1 GLY 236 HA2 -0.00 0.15 0.98 -0.51 4.01 4.63 2b7qA1 GLY 236 HA3 -0.02 -0.07 0.47 -0.51 4.01 3.87 2b7qA1 ASN 237 H -0.07 -0.16 0.25 -0.55 8.53 8.00 2b7qA1 ASN 237 HA 0.02 0.20 0.68 -0.75 4.76 4.92 2b7qA1 ASN 237 HB2 0.02 0.02 -0.16 -0.04 2.88 2.72 2b7qA1 ASN 237 HB3 0.02 -0.09 0.01 -0.04 2.79 2.69 2b7qA1 ASN 237 HD21 0.04 0.03 0.01 -0.04 7.03 7.07 2b7qA1 ASN 237 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 2b7qA1 ILE 238 H -0.10 -0.09 0.17 -0.55 8.25 7.69 2b7qA1 ILE 238 HA -0.12 0.03 0.28 -0.75 4.18 3.61 2b7qA1 ILE 238 HB 0.03 0.11 0.05 -0.04 1.89 2.04 2b7qA1 ILE 238 HG12 -0.07 -0.13 -0.42 -0.04 1.49 0.83 2b7qA1 ILE 238 HG13 -0.10 0.25 -0.18 -0.04 1.21 1.13 2b7qA1 ILE 238 HG23 -0.14 0.05 -0.08 -0.04 0.93 0.72 2b7qA1 ILE 238 HD13 -0.40 -0.04 0.05 -0.04 0.88 0.45 2b7qA1 SER 239 H 0.02 -0.04 -0.06 -0.55 8.46 7.83 2b7qA1 SER 239 HA 0.07 0.19 0.34 -0.75 4.49 4.34 2b7qA1 SER 239 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 2b7qA1 SER 239 HB3 0.03 0.08 0.09 -0.04 3.93 4.09 2b7qA1 LEU 240 H -0.04 0.16 0.16 -0.55 8.37 8.11 2b7qA1 LEU 240 HA -0.88 0.19 0.36 -0.75 4.35 3.26 2b7qA1 LEU 240 HB2 -0.18 0.01 0.15 -0.04 1.64 1.58 2b7qA1 LEU 240 HB3 -0.17 -0.05 0.05 -0.04 1.64 1.43 2b7qA1 LEU 240 HG -1.05 0.07 0.03 -0.04 1.64 0.65 2b7qA1 LEU 240 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.86 2b7qA1 LEU 240 HD23 -0.24 0.01 -0.03 -0.04 0.89 0.59 2b7qA1 GLU 241 H -0.07 -0.11 -0.42 -0.55 8.60 7.45 2b7qA1 GLU 241 HA -0.08 0.30 0.77 -0.75 4.29 4.52 2b7qA1 GLU 241 HB2 -0.02 -0.12 0.09 -0.04 2.09 2.01 2b7qA1 GLU 241 HB3 -0.02 0.06 0.00 -0.04 1.99 1.99 2b7qA1 GLU 241 HG2 -0.03 0.05 0.00 -0.04 2.34 2.32 2b7qA1 GLU 241 HG3 -0.06 0.10 -0.08 -0.04 2.34 2.27 2b7qA1 SER 242 H 0.01 0.00 -0.02 -0.55 8.46 7.91 2b7qA1 SER 242 HA 0.07 0.09 0.41 -0.75 4.49 4.31 2b7qA1 SER 242 HB2 0.23 0.00 0.18 -0.04 3.95 4.33 2b7qA1 SER 242 HB3 0.08 0.02 0.13 -0.04 3.93 4.12 2b7qA1 ILE 243 H -0.02 0.17 -1.33 -0.55 8.25 6.53 2b7qA1 ILE 243 HA 0.06 -0.05 0.47 -0.75 4.18 3.90 2b7qA1 ILE 243 HB -0.09 0.21 -0.11 -0.04 1.89 1.87 2b7qA1 ILE 243 HG12 0.03 -0.16 -0.03 -0.04 1.49 1.29 2b7qA1 ILE 243 HG13 0.05 0.06 -0.07 -0.04 1.21 1.21 2b7qA1 ILE 243 HG23 -0.13 0.06 -0.01 -0.04 0.93 0.82 2b7qA1 ILE 243 HD13 0.03 0.00 -0.17 -0.04 0.88 0.70 2b7qA1 ASN 244 H -0.00 0.34 0.10 -0.55 8.53 8.42 2b7qA1 ASN 244 HA 0.02 0.20 0.49 -0.75 4.76 4.71 2b7qA1 ASN 244 HB2 -0.02 0.27 0.23 -0.04 2.88 3.31 2b7qA1 ASN 244 HB3 -0.01 -0.11 0.14 -0.04 2.79 2.77 2b7qA1 ASN 244 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.91 2b7qA1 ASN 244 HD22 -0.02 0.08 -0.13 -0.04 7.74 7.63 2b7qA1 ALA 245 H 0.06 0.11 -0.33 -0.55 8.40 7.69 2b7qA1 ALA 245 HA -0.02 0.09 0.37 -0.75 4.34 4.03 2b7qA1 ALA 245 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 2b7qA1 TYR 246 H 0.30 0.37 -0.32 -0.55 8.29 8.09 2b7qA1 TYR 246 HA 0.01 -0.01 0.56 -0.75 4.56 4.37 2b7qA1 TYR 246 HB2 0.02 0.23 0.13 -0.04 3.06 3.39 2b7qA1 TYR 246 HB3 0.03 -0.03 0.02 -0.04 2.98 2.94 2b7qA1 TYR 246 HD2 0.02 0.27 0.12 -0.04 7.15 7.53 2b7qA1 TYR 246 HE2 0.02 0.08 0.07 -0.04 6.85 6.98 2b7qA1 ALA 247 H 0.11 0.42 -0.16 -0.55 8.40 8.22 2b7qA1 ALA 247 HA 0.07 0.02 0.37 -0.75 4.34 4.04 2b7qA1 ALA 247 HB3 0.03 0.05 0.14 -0.04 1.41 1.59 2b7qA1 LYS 248 H 0.03 0.26 -0.54 -0.55 8.42 7.61 2b7qA1 LYS 248 HA 0.01 0.11 0.56 -0.75 4.32 4.25 2b7qA1 LYS 248 HB2 -0.02 0.10 0.06 -0.04 1.87 1.97 2b7qA1 LYS 248 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.81 2b7qA1 LYS 248 HG2 0.00 0.00 -0.01 -0.04 1.46 1.42 2b7qA1 LYS 248 HG3 0.01 0.20 0.07 -0.04 1.46 1.69 2b7qA1 LYS 248 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.61 2b7qA1 LYS 248 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 2b7qA1 LYS 248 HE2 -0.01 0.03 -0.14 -0.04 2.99 2.83 2b7qA1 LYS 248 HE3 -0.01 -0.08 -0.03 -0.04 2.99 2.83 2b7qA1 SER 249 H 0.03 0.55 -0.28 -0.55 8.46 8.22 2b7qA1 SER 249 HA -0.01 0.00 0.38 -0.75 4.49 4.11 2b7qA1 SER 249 HB2 0.03 -0.12 0.10 -0.04 3.95 3.92 2b7qA1 SER 249 HB3 -0.04 -0.11 0.16 -0.04 3.93 3.91 2b7qA1 GLY 250 H 0.03 0.10 -1.10 -0.55 8.43 6.92 2b7qA1 GLY 250 HA2 0.03 0.05 0.21 -0.51 4.01 3.80 2b7qA1 GLY 250 HA3 0.03 0.03 0.35 -0.51 4.01 3.92 2b7qA1 VAL 251 H 0.05 0.21 -0.16 -0.55 8.24 7.80 2b7qA1 VAL 251 HA 0.05 0.16 0.82 -0.75 4.13 4.40 2b7qA1 VAL 251 HB 0.08 0.00 -0.27 -0.04 2.12 1.89 2b7qA1 VAL 251 HG13 0.09 0.00 -0.20 -0.04 0.97 0.82 2b7qA1 VAL 251 HG23 0.07 0.04 -0.27 -0.04 0.95 0.74 2b7qA1 ASP 252 H 0.04 0.08 0.22 -0.55 8.40 8.19 2b7qA1 ASP 252 HA 0.03 0.14 0.45 -0.75 4.63 4.49 2b7qA1 ASP 252 HB2 0.02 0.01 0.35 -0.04 2.71 3.04 2b7qA1 ASP 252 HB3 0.01 -0.01 0.07 -0.04 2.70 2.73 2b7qA1 ALA 253 H 0.02 0.50 0.22 -0.55 8.40 8.60 2b7qA1 ALA 253 HA 0.02 0.19 0.91 -0.75 4.34 4.70 2b7qA1 ALA 253 HB3 -0.01 -0.00 -0.12 -0.04 1.41 1.24 2b7qA1 ILE 254 H 0.03 0.87 0.35 -0.55 8.25 8.95 2b7qA1 ILE 254 HA 0.02 0.09 1.07 -0.75 4.18 4.62 2b7qA1 ILE 254 HB 0.03 0.02 0.10 -0.04 1.89 2.00 2b7qA1 ILE 254 HG12 0.07 -0.05 -0.21 -0.04 1.49 1.26 2b7qA1 ILE 254 HG13 0.05 -0.02 -0.25 -0.04 1.21 0.95 2b7qA1 ILE 254 HG23 -0.06 -0.05 -0.01 -0.04 0.93 0.77 2b7qA1 ILE 254 HD13 0.08 0.02 -0.14 -0.04 0.88 0.79 2b7qA1 SER 255 H 0.02 0.46 0.19 -0.55 8.46 8.58 2b7qA1 SER 255 HA 0.05 0.17 1.02 -0.75 4.49 4.97 2b7qA1 SER 255 HB2 0.06 0.01 -0.17 -0.04 3.95 3.80 2b7qA1 SER 255 HB3 0.16 -0.01 -0.15 -0.04 3.93 3.88 2b7qA1 VAL 256 H 0.02 0.55 0.19 -0.55 8.24 8.45 2b7qA1 VAL 256 HA 0.02 0.09 0.89 -0.75 4.13 4.38 2b7qA1 VAL 256 HB 0.10 0.04 -0.06 -0.04 2.12 2.16 2b7qA1 VAL 256 HG13 -0.01 0.01 0.12 -0.04 0.97 1.06 2b7qA1 VAL 256 HG23 0.13 -0.01 -0.04 -0.04 0.95 0.99 2b7qA1 GLY 257 H 0.03 0.24 -0.12 -0.55 8.43 8.04 2b7qA1 GLY 257 HA2 0.03 -0.02 0.33 -0.51 4.01 3.85 2b7qA1 GLY 257 HA3 0.08 0.03 0.23 -0.51 4.01 3.85 2b7qA1 ALA 258 H 0.06 0.10 -0.42 -0.55 8.40 7.59 2b7qA1 ALA 258 HA -0.83 0.04 0.18 -0.75 4.34 2.98 2b7qA1 ALA 258 HB3 -0.13 0.03 -0.04 -0.04 1.41 1.23 2b7qA1 LEU 259 H -0.21 0.49 -0.68 -0.55 8.37 7.42 2b7qA1 LEU 259 HA -0.47 0.06 0.22 -0.75 4.35 3.40 2b7qA1 LEU 259 HB2 -0.13 -0.09 0.04 -0.04 1.64 1.42 2b7qA1 LEU 259 HB3 -0.18 -0.01 -0.08 -0.04 1.64 1.33 2b7qA1 LEU 259 HG -0.39 0.03 0.08 -0.04 1.64 1.31 2b7qA1 LEU 259 HD13 -0.08 -0.03 -0.11 -0.04 0.93 0.67 2b7qA1 LEU 259 HD23 -0.32 0.01 0.00 -0.04 0.89 0.54 2b7qA1 ILE 260 H -0.01 0.52 -0.16 -0.55 8.25 8.04 2b7qA1 ILE 260 HA -0.02 0.17 0.84 -0.75 4.18 4.41 2b7qA1 ILE 260 HB 0.10 0.13 0.19 -0.04 1.89 2.27 2b7qA1 ILE 260 HG12 -0.03 0.02 -0.12 -0.04 1.49 1.32 2b7qA1 ILE 260 HG13 -0.01 -0.03 -0.00 -0.04 1.21 1.13 2b7qA1 ILE 260 HG23 0.08 -0.03 -0.04 -0.04 0.93 0.89 2b7qA1 ILE 260 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 2b7qA1 HIS 261 H 0.30 0.22 -0.03 -0.55 8.41 8.35 2b7qA1 HIS 261 HA 0.03 0.12 0.59 -0.75 4.63 4.62 2b7qA1 HIS 261 HB2 0.01 0.00 0.08 -0.04 3.26 3.31 2b7qA1 HIS 261 HB3 0.01 -0.01 -0.03 -0.04 3.20 3.13 2b7qA1 HIS 261 HD2 0.00 0.01 0.04 -0.04 6.97 6.98 2b7qA1 HIS 261 HE1 -0.02 -0.22 -0.47 -0.04 7.75 6.99 2b7qA1 GLN 262 H -0.02 0.03 -0.31 -0.55 8.47 7.63 2b7qA1 GLN 262 HA -0.05 -0.00 0.36 -0.75 4.36 3.91 2b7qA1 GLN 262 HB2 -0.21 0.44 -0.20 -0.04 2.15 2.15 2b7qA1 GLN 262 HB3 -0.09 -0.10 0.08 -0.04 2.02 1.87 2b7qA1 GLN 262 HG2 -0.62 0.10 -0.26 -0.04 2.40 1.57 2b7qA1 GLN 262 HG3 -0.23 -0.14 -0.03 -0.04 2.39 1.95 2b7qA1 GLN 262 HE21 -0.00 -0.13 0.06 -0.04 6.97 6.86 2b7qA1 GLN 262 HE22 -0.14 0.10 0.15 -0.04 7.69 7.76 2b7qA1 ALA 263 H 0.02 0.06 0.05 -0.55 8.40 7.98 2b7qA1 ALA 263 HA 0.02 0.13 0.86 -0.75 4.34 4.60 2b7qA1 ALA 263 HB3 0.00 0.07 0.01 -0.04 1.41 1.45 2b7qA1 THR 264 H 0.07 0.14 0.17 -0.55 8.28 8.12 2b7qA1 THR 264 HA 0.16 0.08 0.60 -0.75 4.39 4.47 2b7qA1 THR 264 HB 0.04 -0.09 0.12 -0.04 4.32 4.34 2b7qA1 THR 264 HG23 0.04 0.01 0.00 -0.04 1.22 1.23 2b7qA1 PHE 265 H 0.29 0.01 0.08 -0.55 8.34 8.16 2b7qA1 PHE 265 HA 0.09 0.17 0.21 -0.75 4.62 4.34 2b7qA1 PHE 265 HB2 0.05 -0.03 0.00 -0.04 3.15 3.13 2b7qA1 PHE 265 HB3 0.06 -0.09 0.04 -0.04 3.06 3.03 2b7qA1 PHE 265 HD2 0.08 0.00 -0.07 -0.04 7.28 7.25 2b7qA1 PHE 265 HE2 -0.03 0.00 -0.02 -0.04 7.38 7.28 2b7qA1 PHE 265 HZ -0.05 -0.01 -0.03 -0.04 7.32 7.18 2b7qA1 ILE 266 H 0.19 0.20 0.08 -0.55 8.25 8.17 2b7qA1 ILE 266 HA 0.14 0.10 0.66 -0.75 4.18 4.32 2b7qA1 ILE 266 HB 0.11 -0.05 0.05 -0.04 1.89 1.96 2b7qA1 ILE 266 HG12 0.11 0.01 0.08 -0.04 1.49 1.65 2b7qA1 ILE 266 HG13 0.10 0.16 -0.34 -0.04 1.21 1.09 2b7qA1 ILE 266 HG23 0.23 0.03 -0.17 -0.04 0.93 0.97 2b7qA1 ILE 266 HD13 0.08 -0.02 -0.17 -0.04 0.88 0.72 2b7qA1 ASP 267 H 0.11 0.14 0.03 -0.55 8.40 8.13 2b7qA1 ASP 267 HA 0.11 0.00 0.34 -0.75 4.63 4.33 2b7qA1 ASP 267 HB2 0.07 0.02 0.08 -0.04 2.71 2.83 2b7qA1 ASP 267 HB3 0.06 -0.07 -0.13 -0.04 2.70 2.52 2b7qA1 MET 268 H 0.11 0.32 0.28 -0.55 8.47 8.63 2b7qA1 MET 268 HA 0.08 0.09 0.55 -0.75 4.52 4.49 2b7qA1 MET 268 HB2 0.07 -0.07 0.02 -0.04 2.15 2.12 2b7qA1 MET 268 HB3 0.05 0.03 0.07 -0.04 2.03 2.14 2b7qA1 MET 268 HG2 -0.03 -0.02 0.16 -0.04 2.63 2.70 2b7qA1 MET 268 HG3 0.06 0.15 -0.32 -0.04 2.56 2.42 2b7qA1 MET 268 HE3 0.09 0.01 -0.15 -0.04 2.10 2.02 2b7qA1 HIS 269 H 0.04 0.67 0.20 -0.55 8.41 8.77 2b7qA1 HIS 269 HA 0.04 0.06 0.46 -0.75 4.63 4.43 2b7qA1 HIS 269 HB2 0.03 -0.04 0.14 -0.04 3.26 3.35 2b7qA1 HIS 269 HB3 0.03 0.09 -0.23 -0.04 3.20 3.04 2b7qA1 HIS 269 HD2 0.03 0.05 -0.21 -0.04 6.97 6.79 2b7qA1 HIS 269 HE1 -0.00 0.02 -0.14 -0.04 7.75 7.59 2b7qA1 MET 270 H 0.11 0.18 0.17 -0.55 8.47 8.38 2b7qA1 MET 270 HA -0.09 0.34 1.22 -0.75 4.52 5.24 2b7qA1 MET 270 HB2 0.02 -0.00 -0.06 -0.04 2.15 2.06 2b7qA1 MET 270 HB3 0.04 -0.08 0.10 -0.04 2.03 2.05 2b7qA1 MET 270 HG2 0.04 -0.07 -0.27 -0.04 2.63 2.29 2b7qA1 MET 270 HG3 0.02 0.29 0.05 -0.04 2.56 2.87 2b7qA1 MET 270 HE3 0.02 0.00 -0.14 -0.04 2.10 1.94 2b7qA1 LYS 271 H 0.01 0.35 0.29 -0.55 8.42 8.52 2b7qA1 LYS 271 HA 0.09 0.11 1.01 -0.75 4.32 4.79 2b7qA1 LYS 271 HB2 0.05 -0.03 0.12 -0.04 1.87 1.97 2b7qA1 LYS 271 HB3 0.10 0.06 -0.03 -0.04 1.79 1.88 2b7qA1 LYS 271 HG2 0.16 -0.04 -0.38 -0.04 1.46 1.16 2b7qA1 LYS 271 HG3 0.19 0.01 -0.08 -0.04 1.46 1.53 2b7qA1 LYS 271 HD2 0.10 -0.01 -0.00 -0.04 1.69 1.74 2b7qA1 LYS 271 HD3 0.13 0.04 0.08 -0.04 1.68 1.89 2b7qA1 LYS 271 HE2 0.19 0.00 -0.05 -0.04 2.99 3.09 2b7qA1 LYS 271 HE3 0.16 0.00 -0.05 -0.04 2.99 3.06 2b7qA1 MET 272 H 0.10 0.08 0.13 -0.55 8.47 8.23 2b7qA1 MET 272 HA 0.11 0.18 0.52 -0.75 4.52 4.57 2b7qA1 MET 272 HB2 0.10 0.02 0.19 -0.04 2.15 2.41 2b7qA1 MET 272 HB3 0.08 -0.27 0.30 -0.04 2.03 2.10 2b7qA1 MET 272 HG2 0.17 -0.00 0.04 -0.04 2.63 2.79 2b7qA1 MET 272 HG3 0.24 -0.00 0.07 -0.04 2.56 2.82 2b7qA1 MET 272 HE3 0.14 -0.00 -0.20 -0.04 2.10 2.00 2b7qA1 ALA 273 H 0.06 0.04 0.11 -0.55 8.40 8.07 2b7qA1 ALA 273 HA 0.04 0.02 0.22 -0.75 4.34 3.86 2b7qA1 ALA 273 HB3 0.10 0.10 0.09 -0.04 1.41 1.66