============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 5 0.900 29.601 111.320 19.675 -99.200 -91.000 TRP 7 1.040 39.068 106.411 22.342 -99.200 -91.000 TRP6 7 1.020 38.685 104.197 23.069 -99.200 -91.000 HIS 50 0.900 52.055 121.449 -2.004 -99.200 -91.000 HIS 51 0.900 44.772 118.891 -2.450 -99.200 -91.000 TYR 63 0.840 44.630 111.372 16.311 -99.200 -91.000 TYR 64 0.840 48.821 113.752 16.635 -99.200 -91.000 TYR 68 0.840 48.112 115.504 21.732 -99.200 -91.000 TYR 72 0.840 42.241 117.286 29.384 -99.200 -91.000 PHE 78 1.000 32.162 128.537 19.176 -99.200 -91.000 HIS 85 0.900 38.078 133.580 10.883 -99.200 -91.000 HIS 91 0.900 45.511 140.398 12.941 -99.200 -91.000 HIS 116 0.900 29.936 131.647 25.087 -99.200 -91.000 PHE 126 1.000 45.666 136.320 21.364 -99.200 -91.000 TYR 127 0.840 42.647 144.593 14.465 -99.200 -91.000 HIS 133 0.900 49.234 143.828 21.128 -99.200 -91.000 HIS 143 0.900 33.127 130.276 31.457 -99.200 -91.000 HIS 167 0.900 56.408 130.568 17.638 -99.200 -91.000 PHE 193 1.000 49.968 120.576 19.123 -99.200 -91.000 TYR 200 0.840 54.636 117.964 18.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fb5B1 SER 2 HA -0.01 -0.06 0.16 -0.75 4.49 3.82 2fb5B1 SER 2 HB2 0.01 -0.12 0.03 -0.04 3.95 3.83 2fb5B1 SER 2 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.91 2fb5B1 ASN 3 H 0.00 0.09 0.08 -0.55 8.53 8.15 2fb5B1 ASN 3 HA 0.01 0.11 0.52 -0.75 4.76 4.65 2fb5B1 ASN 3 HB2 -0.01 0.09 0.15 -0.04 2.88 3.07 2fb5B1 ASN 3 HB3 0.05 -0.05 0.23 -0.04 2.79 2.98 2fb5B1 ASN 3 HD21 0.02 0.03 0.04 -0.04 7.03 7.09 2fb5B1 ASN 3 HD22 -0.00 0.07 0.05 -0.04 7.74 7.82 2fb5B1 ALA 4 H 0.00 0.28 0.28 -0.55 8.40 8.41 2fb5B1 ALA 4 HA 0.02 0.11 0.31 -0.75 4.34 4.02 2fb5B1 ALA 4 HB3 -0.05 0.05 0.11 -0.04 1.41 1.47 2fb5B1 MET 5 H 0.07 0.09 -0.16 -0.55 8.47 7.91 2fb5B1 MET 5 HA 0.22 0.12 0.50 -0.75 4.52 4.61 2fb5B1 MET 5 HB2 0.10 0.05 0.09 -0.04 2.15 2.35 2fb5B1 MET 5 HB3 0.10 -0.05 0.09 -0.04 2.03 2.12 2fb5B1 MET 5 HG2 0.14 -0.01 -0.16 -0.04 2.63 2.56 2fb5B1 MET 5 HG3 0.16 0.04 0.02 -0.04 2.56 2.74 2fb5B1 MET 5 HE3 0.09 -0.01 -0.07 -0.04 2.10 2.06 2fb5B1 HIS 6 H 0.18 0.07 -0.13 -0.55 8.41 7.98 2fb5B1 HIS 6 HA 0.03 0.05 0.45 -0.75 4.63 4.42 2fb5B1 HIS 6 HB2 0.02 -0.02 0.12 -0.04 3.26 3.34 2fb5B1 HIS 6 HB3 0.02 0.11 0.17 -0.04 3.20 3.45 2fb5B1 HIS 6 HD2 -0.00 0.03 -0.13 -0.04 6.97 6.82 2fb5B1 HIS 6 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.71 2fb5B1 GLU 7 H 0.13 0.62 -0.11 -0.55 8.60 8.69 2fb5B1 GLU 7 HA -0.00 -0.01 0.35 -0.75 4.29 3.88 2fb5B1 GLU 7 HB2 0.05 0.07 -0.00 -0.04 2.09 2.17 2fb5B1 GLU 7 HB3 0.03 0.00 -0.04 -0.04 1.99 1.94 2fb5B1 GLU 7 HG2 0.09 0.07 -0.14 -0.04 2.34 2.32 2fb5B1 GLU 7 HG3 0.02 0.15 -0.16 -0.04 2.34 2.31 2fb5B1 TRP 8 H 0.24 0.50 -0.29 -0.55 7.97 7.86 2fb5B1 TRP 8 HA -0.04 0.04 0.51 -0.75 4.62 4.38 2fb5B1 TRP 8 HB2 -0.03 0.14 0.18 -0.04 3.23 3.48 2fb5B1 TRP 8 HB3 -0.03 0.09 0.18 -0.04 3.23 3.43 2fb5B1 TRP 8 HD1 -0.01 -0.02 0.11 -0.04 7.22 7.26 2fb5B1 TRP 8 HE1 0.01 0.00 0.01 -0.04 10.20 10.17 2fb5B1 TRP 8 HE3 -0.01 0.00 0.02 -0.04 7.59 7.56 2fb5B1 TRP 8 HZ2 0.00 0.00 -0.01 -0.04 7.44 7.40 2fb5B1 TRP 8 HZ3 -0.01 -0.01 -0.00 -0.04 7.13 7.06 2fb5B1 TRP 8 HH2 -0.00 -0.00 -0.01 -0.04 7.19 7.14 2fb5B1 GLY 9 H 0.02 0.49 -0.07 -0.55 8.43 8.33 2fb5B1 GLY 9 HA2 -0.31 0.00 0.50 -0.51 4.01 3.69 2fb5B1 GLY 9 HA3 -0.18 0.07 0.32 -0.51 4.01 3.71 2fb5B1 LEU 10 H -0.15 0.42 -0.22 -0.55 8.37 7.88 2fb5B1 LEU 10 HA -0.12 0.01 0.45 -0.75 4.35 3.94 2fb5B1 LEU 10 HB2 -0.07 0.13 0.15 -0.04 1.64 1.81 2fb5B1 LEU 10 HB3 -0.07 -0.05 0.02 -0.04 1.64 1.51 2fb5B1 LEU 10 HG -0.42 0.22 0.02 -0.04 1.64 1.42 2fb5B1 LEU 10 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2fb5B1 LEU 10 HD23 -0.17 -0.02 -0.03 -0.04 0.89 0.63 2fb5B1 SER 11 H 0.00 0.68 -0.03 -0.55 8.46 8.56 2fb5B1 SER 11 HA 0.04 -0.00 0.46 -0.75 4.49 4.24 2fb5B1 SER 11 HB2 0.18 0.14 0.21 -0.04 3.95 4.44 2fb5B1 SER 11 HB3 0.12 -0.05 0.05 -0.04 3.93 4.00 2fb5B1 GLU 12 H -0.12 0.62 -0.18 -0.55 8.60 8.38 2fb5B1 GLU 12 HA -0.09 -0.01 0.35 -0.75 4.29 3.79 2fb5B1 GLU 12 HB2 -0.35 0.11 0.19 -0.04 2.09 2.00 2fb5B1 GLU 12 HB3 -0.27 -0.06 0.04 -0.04 1.99 1.66 2fb5B1 GLU 12 HG2 -0.49 0.11 0.07 -0.04 2.34 1.99 2fb5B1 GLU 12 HG3 -0.90 -0.04 -0.00 -0.04 2.34 1.36 2fb5B1 GLU 13 H -0.11 0.50 -0.21 -0.55 8.60 8.24 2fb5B1 GLU 13 HA -0.11 0.02 0.60 -0.75 4.29 4.04 2fb5B1 GLU 13 HB2 -0.08 0.12 0.17 -0.04 2.09 2.26 2fb5B1 GLU 13 HB3 -0.07 -0.06 0.04 -0.04 1.99 1.85 2fb5B1 GLU 13 HG2 -0.13 0.16 0.08 -0.04 2.34 2.41 2fb5B1 GLU 13 HG3 -0.09 -0.04 0.02 -0.04 2.34 2.19 2fb5B1 LEU 14 H -0.02 0.56 -0.11 -0.55 8.37 8.24 2fb5B1 LEU 14 HA -0.03 -0.00 0.55 -0.75 4.35 4.11 2fb5B1 LEU 14 HB2 0.15 0.19 0.23 -0.04 1.64 2.16 2fb5B1 LEU 14 HB3 0.08 -0.05 0.03 -0.04 1.64 1.65 2fb5B1 LEU 14 HG -0.01 0.14 0.06 -0.04 1.64 1.78 2fb5B1 LEU 14 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.73 2fb5B1 LEU 14 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.81 2fb5B1 LYS 15 H -0.13 0.56 -0.09 -0.55 8.42 8.21 2fb5B1 LYS 15 HA -0.61 0.01 0.52 -0.75 4.32 3.48 2fb5B1 LYS 15 HB2 -0.81 0.05 0.11 -0.04 1.87 1.18 2fb5B1 LYS 15 HB3 -0.28 0.18 0.17 -0.04 1.79 1.81 2fb5B1 LYS 15 HG2 -0.27 -0.01 -0.11 -0.04 1.46 1.03 2fb5B1 LYS 15 HG3 -0.53 -0.06 0.06 -0.04 1.46 0.88 2fb5B1 LYS 15 HD2 -0.25 -0.02 -0.01 -0.04 1.69 1.37 2fb5B1 LYS 15 HD3 -0.53 0.02 -0.01 -0.04 1.68 1.12 2fb5B1 LYS 15 HE2 -0.12 0.03 0.01 -0.04 2.99 2.87 2fb5B1 LYS 15 HE3 -0.12 -0.02 -0.01 -0.04 2.99 2.81 2fb5B1 ILE 16 H -0.15 0.51 -0.11 -0.55 8.25 7.94 2fb5B1 ILE 16 HA -0.12 -0.00 0.48 -0.75 4.18 3.79 2fb5B1 ILE 16 HB -0.10 0.15 0.25 -0.04 1.89 2.15 2fb5B1 ILE 16 HG12 -0.10 -0.06 0.06 -0.04 1.49 1.35 2fb5B1 ILE 16 HG13 -0.13 0.17 0.13 -0.04 1.21 1.34 2fb5B1 ILE 16 HG23 -0.07 -0.02 -0.11 -0.04 0.93 0.69 2fb5B1 ILE 16 HD13 -0.10 -0.02 -0.01 -0.04 0.88 0.70 2fb5B1 GLN 17 H -0.09 0.57 -0.13 -0.55 8.47 8.26 2fb5B1 GLN 17 HA -0.06 -0.01 0.44 -0.75 4.36 3.98 2fb5B1 GLN 17 HB2 -0.06 0.14 0.18 -0.04 2.15 2.37 2fb5B1 GLN 17 HB3 -0.04 -0.06 0.02 -0.04 2.02 1.90 2fb5B1 GLN 17 HG2 -0.04 -0.06 0.04 -0.04 2.40 2.30 2fb5B1 GLN 17 HG3 -0.05 0.13 0.10 -0.04 2.39 2.52 2fb5B1 GLN 17 HE21 -0.03 -0.04 -0.08 -0.04 6.97 6.77 2fb5B1 GLN 17 HE22 -0.05 0.05 -0.15 -0.04 7.69 7.50 2fb5B1 THR 18 H -0.12 0.56 -0.18 -0.55 8.28 7.99 2fb5B1 THR 18 HA -0.06 0.00 0.54 -0.75 4.39 4.12 2fb5B1 THR 18 HB -0.19 0.11 0.17 -0.04 4.32 4.36 2fb5B1 THR 18 HG23 -0.06 -0.02 -0.01 -0.04 1.22 1.10 2fb5B1 LYS 19 H -0.12 0.65 -0.02 -0.55 8.42 8.38 2fb5B1 LYS 19 HA -0.07 -0.01 0.44 -0.75 4.32 3.93 2fb5B1 LYS 19 HB2 -0.09 0.16 0.20 -0.04 1.87 2.10 2fb5B1 LYS 19 HB3 -0.06 -0.06 0.02 -0.04 1.79 1.65 2fb5B1 LYS 19 HG2 -0.08 -0.06 0.05 -0.04 1.46 1.33 2fb5B1 LYS 19 HG3 -0.14 0.15 0.09 -0.04 1.46 1.52 2fb5B1 LYS 19 HD2 -0.10 0.01 -0.03 -0.04 1.69 1.52 2fb5B1 LYS 19 HD3 -0.07 -0.03 0.01 -0.04 1.68 1.54 2fb5B1 LYS 19 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.85 2fb5B1 LYS 19 HE3 -0.13 0.01 -0.03 -0.04 2.99 2.80 2fb5B1 GLN 20 H -0.07 0.56 -0.19 -0.55 8.47 8.23 2fb5B1 GLN 20 HA -0.04 -0.01 0.48 -0.75 4.36 4.04 2fb5B1 GLN 20 HB2 -0.05 0.13 0.18 -0.04 2.15 2.37 2fb5B1 GLN 20 HB3 -0.04 -0.06 0.04 -0.04 2.02 1.92 2fb5B1 GLN 20 HG2 -0.04 -0.06 0.04 -0.04 2.40 2.29 2fb5B1 GLN 20 HG3 -0.05 0.16 0.07 -0.04 2.39 2.52 2fb5B1 GLN 20 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.85 2fb5B1 GLN 20 HE22 -0.04 -0.01 -0.01 -0.04 7.69 7.58 2fb5B1 MET 21 H -0.05 0.54 -0.11 -0.55 8.47 8.31 2fb5B1 MET 21 HA -0.04 0.01 0.53 -0.75 4.52 4.26 2fb5B1 MET 21 HB2 -0.05 0.15 0.17 -0.04 2.15 2.37 2fb5B1 MET 21 HB3 -0.06 -0.04 -0.01 -0.04 2.03 1.89 2fb5B1 MET 21 HG2 -0.05 0.21 0.08 -0.04 2.63 2.84 2fb5B1 MET 21 HG3 -0.06 -0.00 -0.10 -0.04 2.56 2.36 2fb5B1 MET 21 HE3 -0.07 -0.00 0.09 -0.04 2.10 2.08 2fb5B1 ILE 22 H -0.04 0.54 -0.12 -0.55 8.25 8.08 2fb5B1 ILE 22 HA -0.03 0.01 0.55 -0.75 4.18 3.96 2fb5B1 ILE 22 HB -0.03 0.17 0.19 -0.04 1.89 2.17 2fb5B1 ILE 22 HG12 -0.02 -0.06 0.06 -0.04 1.49 1.42 2fb5B1 ILE 22 HG13 -0.03 0.22 0.10 -0.04 1.21 1.46 2fb5B1 ILE 22 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2fb5B1 ILE 22 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 2fb5B1 GLU 23 H -0.03 0.57 -0.08 -0.55 8.60 8.51 2fb5B1 GLU 23 HA -0.02 0.00 0.47 -0.75 4.29 3.99 2fb5B1 GLU 23 HB2 -0.03 0.14 0.17 -0.04 2.09 2.33 2fb5B1 GLU 23 HB3 -0.02 -0.06 0.02 -0.04 1.99 1.90 2fb5B1 GLU 23 HG2 -0.02 -0.06 0.04 -0.04 2.34 2.26 2fb5B1 GLU 23 HG3 -0.03 0.27 0.09 -0.04 2.34 2.63 2fb5B1 ILE 24 H -0.02 0.53 -0.16 -0.55 8.25 8.05 2fb5B1 ILE 24 HA -0.01 0.01 0.52 -0.75 4.18 3.94 2fb5B1 ILE 24 HB -0.02 0.15 0.23 -0.04 1.89 2.20 2fb5B1 ILE 24 HG12 -0.01 -0.06 0.06 -0.04 1.49 1.43 2fb5B1 ILE 24 HG13 -0.02 0.13 0.11 -0.04 1.21 1.39 2fb5B1 ILE 24 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.78 2fb5B1 ILE 24 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.78 2fb5B1 ALA 25 H -0.02 0.54 -0.14 -0.55 8.40 8.24 2fb5B1 ALA 25 HA -0.01 -0.02 0.45 -0.75 4.34 4.01 2fb5B1 ALA 25 HB3 -0.02 0.03 0.10 -0.04 1.41 1.49 2fb5B1 GLU 26 H -0.01 0.71 -0.03 -0.55 8.60 8.72 2fb5B1 GLU 26 HA -0.00 -0.01 0.42 -0.75 4.29 3.94 2fb5B1 GLU 26 HB2 -0.01 0.12 0.21 -0.04 2.09 2.37 2fb5B1 GLU 26 HB3 -0.01 -0.05 -0.02 -0.04 1.99 1.88 2fb5B1 GLU 26 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.29 2fb5B1 GLU 26 HG3 -0.01 0.12 0.06 -0.04 2.34 2.47 2fb5B1 LYS 27 H -0.01 0.58 -0.22 -0.55 8.42 8.22 2fb5B1 LYS 27 HA -0.00 -0.00 0.47 -0.75 4.32 4.03 2fb5B1 LYS 27 HB2 -0.01 0.01 0.13 -0.04 1.87 1.96 2fb5B1 LYS 27 HB3 -0.00 0.16 0.23 -0.04 1.79 2.13 2fb5B1 LYS 27 HG2 -0.00 -0.01 -0.23 -0.04 1.46 1.18 2fb5B1 LYS 27 HG3 -0.00 -0.06 0.02 -0.04 1.46 1.38 2fb5B1 LYS 27 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 2fb5B1 LYS 27 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 2fb5B1 LYS 27 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2fb5B1 LYS 27 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2fb5B1 GLU 28 H 0.00 0.61 -0.04 -0.55 8.60 8.62 2fb5B1 GLU 28 HA 0.01 -0.01 0.48 -0.75 4.29 4.01 2fb5B1 GLU 28 HB2 0.01 0.09 0.14 -0.04 2.09 2.29 2fb5B1 GLU 28 HB3 0.01 0.09 0.13 -0.04 1.99 2.18 2fb5B1 GLU 28 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.27 2fb5B1 GLU 28 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.24 2fb5B1 LEU 29 H 0.00 0.61 -0.14 -0.55 8.37 8.29 2fb5B1 LEU 29 HA 0.01 -0.02 0.47 -0.75 4.35 4.05 2fb5B1 LEU 29 HB2 0.00 0.16 0.17 -0.04 1.64 1.93 2fb5B1 LEU 29 HB3 0.01 -0.05 0.01 -0.04 1.64 1.57 2fb5B1 LEU 29 HG 0.01 0.07 0.06 -0.04 1.64 1.74 2fb5B1 LEU 29 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 2fb5B1 LEU 29 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 2fb5B1 SER 30 H 0.00 0.50 -0.17 -0.55 8.46 8.24 2fb5B1 SER 30 HA 0.00 0.01 0.44 -0.75 4.49 4.18 2fb5B1 SER 30 HB2 -0.00 0.03 0.13 -0.04 3.95 4.06 2fb5B1 SER 30 HB3 0.00 0.13 0.20 -0.04 3.93 4.22 2fb5B1 ILE 31 H 0.00 0.56 -0.10 -0.55 8.25 8.17 2fb5B1 ILE 31 HA 0.00 0.01 0.50 -0.75 4.18 3.94 2fb5B1 ILE 31 HB 0.01 0.13 0.22 -0.04 1.89 2.20 2fb5B1 ILE 31 HG12 0.00 -0.05 0.04 -0.04 1.49 1.45 2fb5B1 ILE 31 HG13 0.00 0.12 0.08 -0.04 1.21 1.38 2fb5B1 ILE 31 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 2fb5B1 ILE 31 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 2fb5B1 MET 32 H 0.01 0.62 -0.08 -0.55 8.47 8.47 2fb5B1 MET 32 HA 0.01 -0.05 0.38 -0.75 4.52 4.10 2fb5B1 MET 32 HB2 0.01 0.06 0.15 -0.04 2.15 2.33 2fb5B1 MET 32 HB3 0.01 0.17 0.20 -0.04 2.03 2.36 2fb5B1 MET 32 HG2 0.01 -0.00 -0.13 -0.04 2.63 2.47 2fb5B1 MET 32 HG3 0.01 -0.09 0.04 -0.04 2.56 2.48 2fb5B1 MET 32 HE3 0.02 -0.00 -0.08 -0.04 2.10 1.99 2fb5B1 ARG 33 H 0.00 0.58 -0.18 -0.55 8.46 8.31 2fb5B1 ARG 33 HA 0.00 -0.02 0.37 -0.75 4.34 3.94 2fb5B1 ARG 33 HB2 0.00 0.13 0.14 -0.04 1.90 2.13 2fb5B1 ARG 33 HB3 0.00 0.10 0.10 -0.04 1.80 1.96 2fb5B1 ARG 33 HG2 0.00 -0.02 0.00 -0.04 1.67 1.61 2fb5B1 ARG 33 HG3 0.00 -0.04 0.04 -0.04 1.67 1.63 2fb5B1 ARG 33 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 2fb5B1 ARG 33 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.16 2fb5B1 ASN 34 H 0.00 0.45 -0.17 -0.55 8.53 8.26 2fb5B1 ASN 34 HA 0.00 0.07 0.75 -0.75 4.76 4.83 2fb5B1 ASN 34 HB2 0.00 0.10 0.19 -0.04 2.88 3.13 2fb5B1 ASN 34 HB3 0.00 -0.06 0.04 -0.04 2.79 2.73 2fb5B1 ASN 34 HD21 0.00 -0.03 -0.00 -0.04 7.03 6.96 2fb5B1 ASN 34 HD22 0.00 -0.01 0.06 -0.04 7.74 7.75 2fb5B1 ALA 35 H 0.00 0.62 -0.00 -0.55 8.40 8.48 2fb5B1 ALA 35 HA 0.00 0.00 0.32 -0.75 4.34 3.91 2fb5B1 ALA 35 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 2fb5B1 ILE 36 H 0.00 0.39 -0.33 -0.55 8.25 7.76 2fb5B1 ILE 36 HA 0.00 -0.01 0.32 -0.75 4.18 3.74 2fb5B1 ILE 36 HB 0.00 0.03 0.09 -0.04 1.89 1.97 2fb5B1 ILE 36 HG12 0.00 0.04 -0.02 -0.04 1.49 1.46 2fb5B1 ILE 36 HG13 0.00 -0.09 0.08 -0.04 1.21 1.16 2fb5B1 ILE 36 HG23 0.00 0.06 -0.05 -0.04 0.93 0.90 2fb5B1 ILE 36 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 2fb5B1 ASP 37 H 0.00 0.30 -0.30 -0.55 8.40 7.86 2fb5B1 ASP 37 HA 0.00 0.04 0.45 -0.75 4.63 4.37 2fb5B1 ASP 37 HB2 0.00 0.17 0.10 -0.04 2.71 2.94 2fb5B1 ASP 37 HB3 0.00 -0.07 0.06 -0.04 2.70 2.65 2fb5B1 LYS 38 H 0.00 0.40 -0.40 -0.55 8.42 7.88 2fb5B1 LYS 38 HA 0.00 0.04 0.72 -0.75 4.32 4.32 2fb5B1 LYS 38 HB2 0.00 0.16 0.13 -0.04 1.87 2.12 2fb5B1 LYS 38 HB3 0.00 -0.14 -0.01 -0.04 1.79 1.59 2fb5B1 LYS 38 HG2 0.00 -0.00 -0.06 -0.04 1.46 1.36 2fb5B1 LYS 38 HG3 0.00 0.07 -0.04 -0.04 1.46 1.46 2fb5B1 LYS 38 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 2fb5B1 LYS 38 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 2fb5B1 LYS 38 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2fb5B1 LYS 38 HE3 0.00 0.05 -0.05 -0.04 2.99 2.95 2fb5B1 GLU 39 H 0.00 0.14 0.22 -0.55 8.60 8.42 2fb5B1 GLU 39 HA 0.00 0.19 0.39 -0.75 4.29 4.11 2fb5B1 GLU 39 HB2 0.00 0.02 0.15 -0.04 2.09 2.22 2fb5B1 GLU 39 HB3 0.00 0.04 0.18 -0.04 1.99 2.16 2fb5B1 GLU 39 HG2 0.00 -0.04 0.03 -0.04 2.34 2.28 2fb5B1 GLU 39 HG3 0.00 0.02 -0.25 -0.04 2.34 2.07 2fb5B1 ASP 40 H 0.00 0.02 -0.30 -0.55 8.40 7.57 2fb5B1 ASP 40 HA 0.00 0.18 0.78 -0.75 4.63 4.84 2fb5B1 ASP 40 HB2 0.00 0.00 0.17 -0.04 2.71 2.84 2fb5B1 ASP 40 HB3 0.00 -0.02 0.05 -0.04 2.70 2.68 2fb5B1 GLU 41 H 0.00 0.57 -0.38 -0.55 8.60 8.24 2fb5B1 GLU 41 HA 0.00 0.09 0.77 -0.75 4.29 4.39 2fb5B1 GLU 41 HB2 0.00 0.32 0.07 -0.04 2.09 2.44 2fb5B1 GLU 41 HB3 0.00 -0.13 -0.04 -0.04 1.99 1.78 2fb5B1 GLU 41 HG2 0.00 0.14 -0.44 -0.04 2.34 2.00 2fb5B1 GLU 41 HG3 0.00 -0.05 -0.13 -0.04 2.34 2.12 2fb5B1 CYS 42 H 0.00 0.19 0.05 -0.55 8.50 8.19 2fb5B1 CYS 42 HA 0.00 0.23 0.78 -0.75 4.58 4.83 2fb5B1 CYS 42 HB2 0.00 0.15 -0.03 -0.04 2.97 3.05 2fb5B1 CYS 42 HB3 0.00 -0.02 0.15 -0.04 2.97 3.06 2fb5B1 ILE 43 H 0.00 0.31 0.05 -0.55 8.25 8.06 2fb5B1 ILE 43 HA 0.01 0.09 0.19 -0.75 4.18 3.71 2fb5B1 ILE 43 HB 0.01 -0.02 0.11 -0.04 1.89 1.94 2fb5B1 ILE 43 HG12 0.00 0.05 0.04 -0.04 1.49 1.55 2fb5B1 ILE 43 HG13 0.01 -0.03 -0.19 -0.04 1.21 0.95 2fb5B1 ILE 43 HG23 0.00 0.08 -0.08 -0.04 0.93 0.90 2fb5B1 ILE 43 HD13 0.01 0.03 -0.05 -0.04 0.88 0.82 2fb5B1 LEU 44 H 0.00 0.11 -0.45 -0.55 8.37 7.49 2fb5B1 LEU 44 HA 0.01 0.07 0.48 -0.75 4.35 4.15 2fb5B1 LEU 44 HB2 0.00 0.04 0.00 -0.04 1.64 1.64 2fb5B1 LEU 44 HB3 0.00 0.03 0.04 -0.04 1.64 1.66 2fb5B1 LEU 44 HG 0.00 -0.05 0.02 -0.04 1.64 1.57 2fb5B1 LEU 44 HD13 0.00 0.02 0.00 -0.04 0.93 0.91 2fb5B1 LEU 44 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2fb5B1 CYS 45 H 0.00 0.46 -0.19 -0.55 8.50 8.23 2fb5B1 CYS 45 HA 0.00 0.07 0.46 -0.75 4.58 4.36 2fb5B1 CYS 45 HB2 0.00 -0.01 0.13 -0.04 2.97 3.05 2fb5B1 CYS 45 HB3 0.00 0.02 0.13 -0.04 2.97 3.08 2fb5B1 LYS 46 H 0.01 0.51 -0.42 -0.55 8.42 7.97 2fb5B1 LYS 46 HA 0.02 0.14 0.75 -0.75 4.32 4.48 2fb5B1 LYS 46 HB2 0.01 0.18 0.09 -0.04 1.87 2.12 2fb5B1 LYS 46 HB3 0.02 -0.06 0.13 -0.04 1.79 1.84 2fb5B1 LYS 46 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.28 2fb5B1 LYS 46 HG3 0.01 0.02 -0.00 -0.04 1.46 1.45 2fb5B1 LYS 46 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 2fb5B1 LYS 46 HD3 0.01 0.02 -0.05 -0.04 1.68 1.63 2fb5B1 LYS 46 HE2 0.01 0.00 -0.08 -0.04 2.99 2.88 2fb5B1 LYS 46 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2fb5B1 MET 47 H 0.02 0.43 -0.20 -0.55 8.47 8.16 2fb5B1 MET 47 HA 0.04 0.06 0.28 -0.75 4.52 4.15 2fb5B1 MET 47 HB2 0.01 0.11 0.15 -0.04 2.15 2.38 2fb5B1 MET 47 HB3 0.02 -0.01 0.02 -0.04 2.03 2.03 2fb5B1 MET 47 HG2 0.01 0.04 0.10 -0.04 2.63 2.75 2fb5B1 MET 47 HG3 0.01 0.01 0.06 -0.04 2.56 2.60 2fb5B1 MET 47 HE3 0.01 0.02 -0.10 -0.04 2.10 1.99 2fb5B1 GLU 48 H 0.02 0.21 -0.10 -0.55 8.60 8.18 2fb5B1 GLU 48 HA 0.06 0.08 0.47 -0.75 4.29 4.15 2fb5B1 GLU 48 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 2fb5B1 GLU 48 HB3 0.01 0.04 0.11 -0.04 1.99 2.11 2fb5B1 GLU 48 HG2 0.02 -0.04 -0.14 -0.04 2.34 2.14 2fb5B1 GLU 48 HG3 0.01 -0.01 -0.18 -0.04 2.34 2.13 2fb5B1 ASP 49 H 0.05 0.14 -0.25 -0.55 8.40 7.79 2fb5B1 ASP 49 HA 0.10 0.04 0.45 -0.75 4.63 4.46 2fb5B1 ASP 49 HB2 0.04 0.17 0.15 -0.04 2.71 3.03 2fb5B1 ASP 49 HB3 0.05 -0.00 0.03 -0.04 2.70 2.73 2fb5B1 ILE 50 H 0.06 0.47 -0.11 -0.55 8.25 8.13 2fb5B1 ILE 50 HA 0.04 0.02 0.47 -0.75 4.18 3.95 2fb5B1 ILE 50 HB 0.03 0.01 0.07 -0.04 1.89 1.95 2fb5B1 ILE 50 HG12 0.02 0.02 -0.02 -0.04 1.49 1.47 2fb5B1 ILE 50 HG13 0.03 -0.02 -0.10 -0.04 1.21 1.08 2fb5B1 ILE 50 HG23 0.05 0.03 0.06 -0.04 0.93 1.03 2fb5B1 ILE 50 HD13 0.01 -0.01 0.08 -0.04 0.88 0.91 2fb5B1 HIS 51 H 0.16 0.61 -0.06 -0.55 8.41 8.58 2fb5B1 HIS 51 HA 0.03 0.01 0.50 -0.75 4.63 4.42 2fb5B1 HIS 51 HB2 0.03 0.00 0.12 -0.04 3.26 3.37 2fb5B1 HIS 51 HB3 0.04 0.10 0.21 -0.04 3.20 3.51 2fb5B1 HIS 51 HD2 0.07 0.02 -0.14 -0.04 6.97 6.88 2fb5B1 HIS 51 HE1 0.02 0.01 -0.02 -0.04 7.75 7.73 2fb5B1 HIS 52 H 0.22 0.57 -0.16 -0.55 8.41 8.50 2fb5B1 HIS 52 HA -0.06 0.01 0.45 -0.75 4.63 4.27 2fb5B1 HIS 52 HB2 0.07 0.04 0.13 -0.04 3.26 3.46 2fb5B1 HIS 52 HB3 0.03 0.16 0.20 -0.04 3.20 3.55 2fb5B1 HIS 52 HD2 0.01 0.01 -0.04 -0.04 6.97 6.91 2fb5B1 HIS 52 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 2fb5B1 MET 53 H 0.02 0.54 -0.07 -0.55 8.47 8.41 2fb5B1 MET 53 HA -0.16 -0.00 0.44 -0.75 4.52 4.05 2fb5B1 MET 53 HB2 -0.01 0.13 0.21 -0.04 2.15 2.44 2fb5B1 MET 53 HB3 -0.04 -0.04 0.05 -0.04 2.03 1.96 2fb5B1 MET 53 HG2 -0.01 -0.05 0.02 -0.04 2.63 2.54 2fb5B1 MET 53 HG3 0.03 0.17 0.07 -0.04 2.56 2.79 2fb5B1 MET 53 HE3 0.03 -0.01 -0.05 -0.04 2.10 2.02 2fb5B1 LEU 54 H -0.08 0.55 -0.15 -0.55 8.37 8.14 2fb5B1 LEU 54 HA -0.06 0.00 0.56 -0.75 4.35 4.10 2fb5B1 LEU 54 HB2 -0.04 0.01 0.13 -0.04 1.64 1.69 2fb5B1 LEU 54 HB3 -0.10 0.14 0.17 -0.04 1.64 1.81 2fb5B1 LEU 54 HG -0.05 -0.02 -0.08 -0.04 1.64 1.45 2fb5B1 LEU 54 HD13 -0.02 -0.02 0.06 -0.04 0.93 0.92 2fb5B1 LEU 54 HD23 -0.01 0.00 0.00 -0.04 0.89 0.84 2fb5B1 ALA 55 H -0.22 0.49 -0.15 -0.55 8.40 7.98 2fb5B1 ALA 55 HA -0.12 0.01 0.54 -0.75 4.34 4.01 2fb5B1 ALA 55 HB3 -0.17 0.04 0.13 -0.04 1.41 1.37 2fb5B1 ASN 56 H -0.23 0.65 -0.05 -0.55 8.53 8.35 2fb5B1 ASN 56 HA -0.10 -0.01 0.53 -0.75 4.76 4.43 2fb5B1 ASN 56 HB2 -0.19 0.17 0.21 -0.04 2.88 3.04 2fb5B1 ASN 56 HB3 -0.12 -0.06 0.03 -0.04 2.79 2.60 2fb5B1 ASN 56 HD21 -0.49 -0.04 -0.03 -0.04 7.03 6.43 2fb5B1 ASN 56 HD22 -0.25 -0.02 -0.00 -0.04 7.74 7.43 2fb5B1 VAL 57 H -0.08 0.56 -0.06 -0.55 8.24 8.11 2fb5B1 VAL 57 HA -0.04 -0.01 0.52 -0.75 4.13 3.85 2fb5B1 VAL 57 HB -0.04 0.14 0.20 -0.04 2.12 2.38 2fb5B1 VAL 57 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2fb5B1 VAL 57 HG23 -0.04 0.05 -0.05 -0.04 0.95 0.86 2fb5B1 GLN 58 H -0.04 0.55 -0.19 -0.55 8.47 8.25 2fb5B1 GLN 58 HA 0.03 -0.02 0.35 -0.75 4.36 3.97 2fb5B1 GLN 58 HB2 0.00 -0.02 0.12 -0.04 2.15 2.21 2fb5B1 GLN 58 HB3 -0.02 0.17 0.23 -0.04 2.02 2.36 2fb5B1 GLN 58 HG2 0.01 0.00 -0.03 -0.04 2.40 2.35 2fb5B1 GLN 58 HG3 0.02 0.05 -0.22 -0.04 2.39 2.20 2fb5B1 GLN 58 HE21 0.04 0.12 -0.09 -0.04 6.97 7.00 2fb5B1 GLN 58 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 2fb5B1 THR 59 H -0.02 0.51 -0.08 -0.55 8.28 8.14 2fb5B1 THR 59 HA 0.03 0.23 0.55 -0.75 4.39 4.44 2fb5B1 THR 59 HB -0.02 0.05 0.20 -0.04 4.32 4.50 2fb5B1 THR 59 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.12 2fb5B1 LEU 60 H -0.01 0.68 -0.04 -0.55 8.37 8.45 2fb5B1 LEU 60 HA 0.00 -0.01 0.52 -0.75 4.35 4.11 2fb5B1 LEU 60 HB2 -0.03 0.16 0.22 -0.04 1.64 1.95 2fb5B1 LEU 60 HB3 -0.03 -0.05 -0.01 -0.04 1.64 1.50 2fb5B1 LEU 60 HG -0.02 -0.02 0.04 -0.04 1.64 1.59 2fb5B1 LEU 60 HD13 -0.04 0.03 -0.13 -0.04 0.93 0.74 2fb5B1 LEU 60 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.80 2fb5B1 ALA 61 H 0.03 0.74 0.01 -0.55 8.40 8.63 2fb5B1 ALA 61 HA 0.04 -0.01 0.45 -0.75 4.34 4.06 2fb5B1 ALA 61 HB3 0.15 0.02 0.10 -0.04 1.41 1.64 2fb5B1 ALA 62 H 0.10 0.57 -0.18 -0.55 8.40 8.35 2fb5B1 ALA 62 HA 0.25 0.01 0.41 -0.75 4.34 4.26 2fb5B1 ALA 62 HB3 0.11 0.03 0.10 -0.04 1.41 1.61 2fb5B1 THR 63 H 0.06 0.61 -0.07 -0.55 8.28 8.33 2fb5B1 THR 63 HA 0.02 -0.05 0.44 -0.75 4.39 4.05 2fb5B1 THR 63 HB 0.02 0.12 0.18 -0.04 4.32 4.60 2fb5B1 THR 63 HG23 0.00 -0.03 -0.03 -0.04 1.22 1.12 2fb5B1 TYR 64 H 0.07 0.73 -0.14 -0.55 8.29 8.40 2fb5B1 TYR 64 HA -0.15 -0.04 0.44 -0.75 4.56 4.06 2fb5B1 TYR 64 HB2 -0.20 -0.00 -0.08 -0.04 3.06 2.74 2fb5B1 TYR 64 HB3 -0.32 0.15 0.19 -0.04 2.98 2.95 2fb5B1 TYR 64 HD2 -0.86 0.05 0.02 -0.04 7.15 6.32 2fb5B1 TYR 64 HE2 -0.40 -0.00 -0.08 -0.04 6.85 6.32 2fb5B1 TYR 65 H -0.05 0.67 -0.04 -0.55 8.29 8.32 2fb5B1 TYR 65 HA -0.87 -0.00 0.41 -0.75 4.56 3.34 2fb5B1 TYR 65 HB2 0.00 0.10 0.12 -0.04 3.06 3.23 2fb5B1 TYR 65 HB3 -0.27 -0.04 -0.01 -0.04 2.98 2.62 2fb5B1 TYR 65 HD2 -0.42 0.04 -0.03 -0.04 7.15 6.71 2fb5B1 TYR 65 HE2 0.09 -0.02 -0.02 -0.04 6.85 6.86 2fb5B1 ILE 66 H -0.04 0.61 -0.15 -0.55 8.25 8.13 2fb5B1 ILE 66 HA -0.13 0.02 0.41 -0.75 4.18 3.72 2fb5B1 ILE 66 HB -0.02 0.11 0.13 -0.04 1.89 2.06 2fb5B1 ILE 66 HG12 0.07 0.23 0.00 -0.04 1.49 1.75 2fb5B1 ILE 66 HG13 0.03 -0.07 -0.07 -0.04 1.21 1.06 2fb5B1 ILE 66 HG23 -0.03 -0.03 -0.14 -0.04 0.93 0.69 2fb5B1 ILE 66 HD13 -0.11 -0.02 -0.10 -0.04 0.88 0.62 2fb5B1 GLN 67 H -0.14 0.58 -0.14 -0.55 8.47 8.23 2fb5B1 GLN 67 HA -0.07 -0.06 0.44 -0.75 4.36 3.91 2fb5B1 GLN 67 HB2 -0.07 -0.05 0.10 -0.04 2.15 2.10 2fb5B1 GLN 67 HB3 -0.15 0.20 0.24 -0.04 2.02 2.26 2fb5B1 GLN 67 HG2 -0.04 -0.02 -0.12 -0.04 2.40 2.18 2fb5B1 GLN 67 HG3 -0.08 0.03 -0.24 -0.04 2.39 2.06 2fb5B1 GLN 67 HE21 -0.01 -0.06 0.04 -0.04 6.97 6.90 2fb5B1 GLN 67 HE22 -0.01 0.19 0.04 -0.04 7.69 7.86 2fb5B1 ALA 68 H -0.48 0.68 0.03 -0.55 8.40 8.08 2fb5B1 ALA 68 HA -0.14 -0.00 0.43 -0.75 4.34 3.87 2fb5B1 ALA 68 HB3 -0.63 -0.01 0.08 -0.04 1.41 0.80 2fb5B1 TYR 69 H -0.25 0.64 -0.09 -0.55 8.29 8.04 2fb5B1 TYR 69 HA 0.01 0.06 0.58 -0.75 4.56 4.46 2fb5B1 TYR 69 HB2 -0.19 0.10 0.11 -0.04 3.06 3.04 2fb5B1 TYR 69 HB3 -0.11 -0.05 0.03 -0.04 2.98 2.81 2fb5B1 TYR 69 HD2 -0.21 0.00 -0.09 -0.04 7.15 6.81 2fb5B1 TYR 69 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 2fb5B1 LEU 70 H 0.02 0.44 -0.12 -0.55 8.37 8.17 2fb5B1 LEU 70 HA 0.19 0.19 0.89 -0.75 4.35 4.87 2fb5B1 LEU 70 HB2 0.00 0.16 0.10 -0.04 1.64 1.86 2fb5B1 LEU 70 HB3 0.04 -0.15 0.02 -0.04 1.64 1.51 2fb5B1 LEU 70 HG -0.04 0.06 0.01 -0.04 1.64 1.63 2fb5B1 LEU 70 HD13 -0.02 -0.04 -0.05 -0.04 0.93 0.78 2fb5B1 LEU 70 HD23 0.00 0.02 -0.14 -0.04 0.89 0.74 2fb5B1 SER 71 H -0.02 0.59 0.10 -0.55 8.46 8.59 2fb5B1 SER 71 HA -0.02 0.04 0.31 -0.75 4.49 4.07 2fb5B1 SER 71 HB2 -0.02 -0.11 0.09 -0.04 3.95 3.87 2fb5B1 SER 71 HB3 -0.03 -0.05 0.20 -0.04 3.93 4.02 2fb5B1 PRO 72 HA -0.23 0.08 0.59 -0.51 4.44 4.36 2fb5B1 PRO 72 HB2 -1.51 0.04 -0.10 -0.04 2.28 0.67 2fb5B1 PRO 72 HB3 -0.47 -0.05 0.09 -0.04 2.02 1.56 2fb5B1 PRO 72 HG2 -0.19 0.08 -0.00 -0.04 2.03 1.88 2fb5B1 PRO 72 HG3 -0.18 -0.04 0.00 -0.04 2.03 1.77 2fb5B1 PRO 72 HD2 -0.06 0.17 -0.49 -0.04 3.68 3.26 2fb5B1 PRO 72 HD3 -0.06 0.13 -0.08 -0.04 3.65 3.59 2fb5B1 TYR 73 H -0.04 0.57 -0.27 -0.55 8.29 8.00 2fb5B1 TYR 73 HA -0.00 0.16 0.91 -0.75 4.56 4.87 2fb5B1 TYR 73 HB2 -0.01 0.05 0.11 -0.04 3.06 3.17 2fb5B1 TYR 73 HB3 -0.00 0.09 0.21 -0.04 2.98 3.24 2fb5B1 TYR 73 HD2 -0.00 0.15 -0.03 -0.04 7.15 7.23 2fb5B1 TYR 73 HE2 -0.00 0.04 -0.05 -0.04 6.85 6.79 2fb5B1 THR 74 H 0.04 0.46 0.17 -0.55 8.28 8.40 2fb5B1 THR 74 HA 0.05 0.03 0.65 -0.75 4.39 4.37 2fb5B1 THR 74 HB 0.06 0.15 -0.01 -0.04 4.32 4.48 2fb5B1 THR 74 HG23 0.04 0.01 -0.11 -0.04 1.22 1.12 2fb5B1 GLU 75 H -0.00 0.15 0.03 -0.55 8.60 8.24 2fb5B1 GLU 75 HA -0.04 0.26 0.89 -0.75 4.29 4.65 2fb5B1 GLU 75 HB2 -0.03 -0.02 0.07 -0.04 2.09 2.06 2fb5B1 GLU 75 HB3 -0.06 -0.03 0.19 -0.04 1.99 2.05 2fb5B1 GLU 75 HG2 -0.02 0.03 0.03 -0.04 2.34 2.33 2fb5B1 GLU 75 HG3 -0.01 0.02 -0.24 -0.04 2.34 2.07 2fb5B1 SER 76 H -0.03 0.16 -0.17 -0.55 8.46 7.88 2fb5B1 SER 76 HA -0.25 0.21 0.82 -0.75 4.49 4.53 2fb5B1 SER 76 HB2 0.01 0.17 0.06 -0.04 3.95 4.14 2fb5B1 SER 76 HB3 0.03 -0.08 0.11 -0.04 3.93 3.95 2fb5B1 SER 77 H -0.04 0.26 -0.35 -0.55 8.46 7.78 2fb5B1 SER 77 HA 0.01 0.08 0.19 -0.75 4.49 4.02 2fb5B1 SER 77 HB2 -0.01 0.04 -0.05 -0.04 3.95 3.89 2fb5B1 SER 77 HB3 -0.01 0.09 -0.07 -0.04 3.93 3.91 2fb5B1 SER 78 H -0.06 0.16 -0.27 -0.55 8.46 7.75 2fb5B1 SER 78 HA 0.03 0.12 0.47 -0.75 4.49 4.36 2fb5B1 SER 78 HB2 0.05 0.04 0.03 -0.04 3.95 4.03 2fb5B1 SER 78 HB3 -0.01 0.05 0.05 -0.04 3.93 3.97 2fb5B1 PHE 79 H 0.07 0.15 -0.21 -0.55 8.34 7.80 2fb5B1 PHE 79 HA -0.02 0.03 0.42 -0.75 4.62 4.30 2fb5B1 PHE 79 HB2 -0.02 0.17 0.07 -0.04 3.15 3.32 2fb5B1 PHE 79 HB3 -0.03 -0.06 -0.21 -0.04 3.06 2.72 2fb5B1 PHE 79 HD2 -0.05 0.07 -0.07 -0.04 7.28 7.19 2fb5B1 PHE 79 HE2 -0.01 0.07 0.04 -0.04 7.38 7.43 2fb5B1 PHE 79 HZ 0.03 0.03 0.03 -0.04 7.32 7.37 2fb5B1 ILE 80 H 0.13 0.54 -0.18 -0.55 8.25 8.18 2fb5B1 ILE 80 HA 0.08 0.03 0.37 -0.75 4.18 3.90 2fb5B1 ILE 80 HB 0.05 0.07 0.04 -0.04 1.89 2.00 2fb5B1 ILE 80 HG12 0.08 -0.03 -0.10 -0.04 1.49 1.40 2fb5B1 ILE 80 HG13 0.08 0.16 -0.07 -0.04 1.21 1.34 2fb5B1 ILE 80 HG23 0.05 0.00 -0.16 -0.04 0.93 0.78 2fb5B1 ILE 80 HD13 0.04 -0.00 -0.16 -0.04 0.88 0.72 2fb5B1 THR 81 H 0.05 0.56 -0.21 -0.55 8.28 8.13 2fb5B1 THR 81 HA 0.02 0.01 0.31 -0.75 4.39 3.98 2fb5B1 THR 81 HB 0.02 0.06 0.16 -0.04 4.32 4.53 2fb5B1 THR 81 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.08 2fb5B1 THR 82 H 0.02 0.60 -0.11 -0.55 8.28 8.25 2fb5B1 THR 82 HA -0.17 0.02 0.44 -0.75 4.39 3.92 2fb5B1 THR 82 HB -0.04 0.02 0.16 -0.04 4.32 4.42 2fb5B1 THR 82 HG23 -0.25 -0.01 -0.07 -0.04 1.22 0.85 2fb5B1 ALA 83 H -0.01 0.53 -0.18 -0.55 8.40 8.19 2fb5B1 ALA 83 HA 0.03 0.00 0.37 -0.75 4.34 3.98 2fb5B1 ALA 83 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 2fb5B1 ILE 84 H 0.01 0.61 -0.14 -0.55 8.25 8.18 2fb5B1 ILE 84 HA 0.01 0.02 0.34 -0.75 4.18 3.79 2fb5B1 ILE 84 HB 0.01 0.11 0.12 -0.04 1.89 2.09 2fb5B1 ILE 84 HG12 0.02 0.17 -0.01 -0.04 1.49 1.63 2fb5B1 ILE 84 HG13 0.03 -0.05 -0.11 -0.04 1.21 1.03 2fb5B1 ILE 84 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.71 2fb5B1 ILE 84 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 2fb5B1 GLN 85 H -0.05 0.58 -0.12 -0.55 8.47 8.34 2fb5B1 GLN 85 HA 0.01 0.02 0.48 -0.75 4.36 4.12 2fb5B1 GLN 85 HB2 -0.14 0.12 0.19 -0.04 2.15 2.27 2fb5B1 GLN 85 HB3 -0.01 -0.02 0.00 -0.04 2.02 1.95 2fb5B1 GLN 85 HG2 0.01 0.07 0.05 -0.04 2.40 2.49 2fb5B1 GLN 85 HG3 -0.01 0.04 0.06 -0.04 2.39 2.44 2fb5B1 GLN 85 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 2fb5B1 GLN 85 HE22 0.01 -0.28 -0.00 -0.04 7.69 7.38 2fb5B1 HIS 86 H -0.07 0.52 -0.13 -0.55 8.41 8.18 2fb5B1 HIS 86 HA -0.01 0.01 0.44 -0.75 4.63 4.31 2fb5B1 HIS 86 HB2 0.03 0.12 0.17 -0.04 3.26 3.54 2fb5B1 HIS 86 HB3 0.02 -0.03 -0.02 -0.04 3.20 3.13 2fb5B1 HIS 86 HD2 0.01 -0.01 -0.08 -0.04 6.97 6.84 2fb5B1 HIS 86 HE1 0.00 -0.07 -0.05 -0.04 7.75 7.59 2fb5B1 LEU 87 H 0.09 0.64 -0.05 -0.55 8.37 8.50 2fb5B1 LEU 87 HA 0.00 0.02 0.44 -0.75 4.35 4.07 2fb5B1 LEU 87 HB2 0.02 -0.00 0.09 -0.04 1.64 1.70 2fb5B1 LEU 87 HB3 0.03 0.19 -0.04 -0.04 1.64 1.77 2fb5B1 LEU 87 HG 0.14 0.05 -0.01 -0.04 1.64 1.77 2fb5B1 LEU 87 HD13 0.06 -0.04 -0.24 -0.04 0.93 0.67 2fb5B1 LEU 87 HD23 0.26 0.02 -0.07 -0.04 0.89 1.05 2fb5B1 SER 88 H 0.01 0.65 -0.13 -0.55 8.46 8.45 2fb5B1 SER 88 HA -0.01 -0.01 0.50 -0.75 4.49 4.22 2fb5B1 SER 88 HB2 0.01 -0.05 0.15 -0.04 3.95 4.02 2fb5B1 SER 88 HB3 0.02 0.05 0.24 -0.04 3.93 4.19 2fb5B1 ALA 89 H 0.01 0.51 -0.09 -0.55 8.40 8.29 2fb5B1 ALA 89 HA -0.01 0.01 0.38 -0.75 4.34 3.97 2fb5B1 ALA 89 HB3 0.01 0.00 0.11 -0.04 1.41 1.50 2fb5B1 ARG 90 H -0.14 0.34 -0.38 -0.55 8.46 7.72 2fb5B1 ARG 90 HA -0.16 0.07 0.61 -0.75 4.34 4.10 2fb5B1 ARG 90 HB2 -0.67 0.08 0.10 -0.04 1.90 1.36 2fb5B1 ARG 90 HB3 -1.05 -0.04 0.09 -0.04 1.80 0.76 2fb5B1 ARG 90 HG2 -0.15 -0.05 -0.00 -0.04 1.67 1.43 2fb5B1 ARG 90 HG3 -0.14 0.01 -0.03 -0.04 1.67 1.47 2fb5B1 ARG 90 HD2 -0.08 0.03 -0.07 -0.04 3.22 3.05 2fb5B1 ARG 90 HD3 -0.14 -0.00 -0.01 -0.04 3.22 3.02 2fb5B1 LYS 91 H -0.09 0.43 -0.49 -0.55 8.42 7.72 2fb5B1 LYS 91 HA -0.01 0.01 0.27 -0.75 4.32 3.83 2fb5B1 LYS 91 HB2 -0.00 0.09 0.08 -0.04 1.87 1.99 2fb5B1 LYS 91 HB3 0.01 -0.04 0.01 -0.04 1.79 1.73 2fb5B1 LYS 91 HG2 -0.01 0.10 -0.20 -0.04 1.46 1.31 2fb5B1 LYS 91 HG3 -0.02 0.03 -0.28 -0.04 1.46 1.15 2fb5B1 LYS 91 HD2 0.01 0.05 -0.18 -0.04 1.69 1.52 2fb5B1 LYS 91 HD3 0.01 -0.17 -0.44 -0.04 1.68 1.03 2fb5B1 LYS 91 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.86 2fb5B1 LYS 91 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 2fb5B1 HIS 92 H -0.06 0.52 -0.11 -0.55 8.41 8.20 2fb5B1 HIS 92 HA -0.04 0.07 0.85 -0.75 4.63 4.76 2fb5B1 HIS 92 HB2 0.01 -0.11 0.11 -0.04 3.26 3.22 2fb5B1 HIS 92 HB3 0.01 0.27 0.03 -0.04 3.20 3.47 2fb5B1 HIS 92 HD2 -0.11 0.12 -0.22 -0.04 6.97 6.71 2fb5B1 HIS 92 HE1 -0.19 -0.07 0.01 -0.04 7.75 7.45 2fb5B1 GLY 93 H 0.07 0.09 0.11 -0.55 8.43 8.16 2fb5B1 GLY 93 HA2 -0.02 0.12 0.15 -0.51 4.01 3.76 2fb5B1 GLY 93 HA3 0.03 -0.12 0.33 -0.51 4.01 3.75 2fb5B1 ALA 94 H -0.18 0.40 0.39 -0.55 8.40 8.46 2fb5B1 ALA 94 HA -1.09 0.22 0.69 -0.75 4.34 3.41 2fb5B1 ALA 94 HB3 -0.70 0.01 -0.08 -0.04 1.41 0.60 2fb5B1 LEU 95 H -0.82 0.27 0.08 -0.55 8.37 7.35 2fb5B1 LEU 95 HA -0.13 0.29 0.88 -0.75 4.35 4.64 2fb5B1 LEU 95 HB2 -0.07 -0.02 -0.19 -0.04 1.64 1.31 2fb5B1 LEU 95 HB3 0.07 0.11 0.04 -0.04 1.64 1.81 2fb5B1 LEU 95 HG 0.02 -0.04 -0.20 -0.04 1.64 1.37 2fb5B1 LEU 95 HD13 -0.05 0.03 -0.08 -0.04 0.93 0.78 2fb5B1 LEU 95 HD23 0.01 -0.03 -0.16 -0.04 0.89 0.67 2fb5B1 ILE 96 H -0.03 0.70 0.20 -0.55 8.25 8.57 2fb5B1 ILE 96 HA 0.13 0.20 1.11 -0.75 4.18 4.87 2fb5B1 ILE 96 HB 0.03 -0.05 0.10 -0.04 1.89 1.93 2fb5B1 ILE 96 HG12 0.30 0.04 -0.12 -0.04 1.49 1.68 2fb5B1 ILE 96 HG13 -0.08 -0.10 -0.31 -0.04 1.21 0.68 2fb5B1 ILE 96 HG23 0.08 -0.01 -0.24 -0.04 0.93 0.73 2fb5B1 ILE 96 HD13 0.09 0.01 -0.11 -0.04 0.88 0.82 2fb5B1 VAL 97 H 0.07 0.82 0.34 -0.55 8.24 8.91 2fb5B1 VAL 97 HA 0.02 0.12 0.74 -0.75 4.13 4.26 2fb5B1 VAL 97 HB 0.03 -0.01 0.24 -0.04 2.12 2.34 2fb5B1 VAL 97 HG13 0.00 -0.02 -0.25 -0.04 0.97 0.66 2fb5B1 VAL 97 HG23 0.02 0.00 -0.13 -0.04 0.95 0.80 2fb5B1 VAL 98 H 0.00 0.82 0.37 -0.55 8.24 8.88 2fb5B1 VAL 98 HA 0.02 0.15 1.12 -0.75 4.13 4.67 2fb5B1 VAL 98 HB -0.01 0.00 0.21 -0.04 2.12 2.28 2fb5B1 VAL 98 HG13 0.03 0.03 -0.08 -0.04 0.97 0.90 2fb5B1 VAL 98 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.82 2fb5B1 GLU 99 H 0.00 0.56 0.25 -0.55 8.60 8.86 2fb5B1 GLU 99 HA -0.06 -0.06 0.50 -0.75 4.29 3.91 2fb5B1 GLU 99 HB2 -0.01 -0.06 0.14 -0.04 2.09 2.12 2fb5B1 GLU 99 HB3 -0.00 -0.02 0.25 -0.04 1.99 2.18 2fb5B1 GLU 99 HG2 -0.04 0.21 -0.20 -0.04 2.34 2.27 2fb5B1 GLU 99 HG3 -0.04 0.07 0.05 -0.04 2.34 2.37 2fb5B1 ARG 100 H -0.18 0.00 0.07 -0.55 8.46 7.80 2fb5B1 ARG 100 HA -0.72 0.26 0.88 -0.75 4.34 4.01 2fb5B1 ARG 100 HB2 -0.39 -0.00 0.08 -0.04 1.90 1.55 2fb5B1 ARG 100 HB3 -1.17 -0.02 0.20 -0.04 1.80 0.77 2fb5B1 ARG 100 HG2 -0.43 0.06 0.02 -0.04 1.67 1.28 2fb5B1 ARG 100 HG3 -0.23 0.04 -0.23 -0.04 1.67 1.21 2fb5B1 ARG 100 HD2 -0.13 -0.13 0.05 -0.04 3.22 2.97 2fb5B1 ARG 100 HD3 -0.21 0.41 0.17 -0.04 3.22 3.55 2fb5B1 ASN 101 H -0.42 0.15 0.14 -0.55 8.53 7.86 2fb5B1 ASN 101 HA 0.01 0.18 0.52 -0.75 4.76 4.71 2fb5B1 ASN 101 HB2 0.05 0.04 0.12 -0.04 2.88 3.04 2fb5B1 ASN 101 HB3 -0.05 -0.03 0.09 -0.04 2.79 2.76 2fb5B1 ASN 101 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 2fb5B1 ASN 101 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.63 2fb5B1 GLU 102 H -0.12 -0.03 -0.12 -0.55 8.60 7.79 2fb5B1 GLU 102 HA -0.03 0.19 0.85 -0.75 4.29 4.55 2fb5B1 GLU 102 HB2 -0.06 -0.20 0.13 -0.04 2.09 1.92 2fb5B1 GLU 102 HB3 -0.03 0.16 0.07 -0.04 1.99 2.14 2fb5B1 GLU 102 HG2 -0.03 0.09 -0.02 -0.04 2.34 2.35 2fb5B1 GLU 102 HG3 -0.05 -0.10 -0.10 -0.04 2.34 2.05 2fb5B1 THR 103 H -0.02 0.14 0.18 -0.55 8.28 8.03 2fb5B1 THR 103 HA -0.02 0.13 0.54 -0.75 4.39 4.29 2fb5B1 THR 103 HB -0.01 -0.10 0.12 -0.04 4.32 4.29 2fb5B1 THR 103 HG23 -0.01 0.04 0.04 -0.04 1.22 1.25 2fb5B1 LEU 104 H -0.01 0.11 0.19 -0.55 8.37 8.10 2fb5B1 LEU 104 HA -0.01 0.28 0.69 -0.75 4.35 4.55 2fb5B1 LEU 104 HB2 -0.01 0.00 -0.00 -0.04 1.64 1.59 2fb5B1 LEU 104 HB3 -0.01 0.02 0.04 -0.04 1.64 1.65 2fb5B1 LEU 104 HG -0.03 0.10 -0.09 -0.04 1.64 1.58 2fb5B1 LEU 104 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2fb5B1 LEU 104 HD23 -0.03 0.02 -0.18 -0.04 0.89 0.65 2fb5B1 GLU 105 H -0.01 0.07 0.04 -0.55 8.60 8.15 2fb5B1 GLU 105 HA -0.00 0.13 0.30 -0.75 4.29 3.96 2fb5B1 GLU 105 HB2 -0.00 0.08 0.10 -0.04 2.09 2.22 2fb5B1 GLU 105 HB3 -0.01 -0.05 0.12 -0.04 1.99 2.01 2fb5B1 GLU 105 HG2 -0.01 0.09 -0.24 -0.04 2.34 2.15 2fb5B1 GLU 105 HG3 -0.01 0.04 -0.02 -0.04 2.34 2.31 2fb5B1 ALA 106 H -0.01 0.05 -0.27 -0.55 8.40 7.63 2fb5B1 ALA 106 HA -0.00 0.17 0.61 -0.75 4.34 4.36 2fb5B1 ALA 106 HB3 -0.01 0.00 0.03 -0.04 1.41 1.40 2fb5B1 LEU 107 H -0.01 0.25 -0.33 -0.55 8.37 7.74 2fb5B1 LEU 107 HA -0.00 0.19 0.77 -0.75 4.35 4.54 2fb5B1 LEU 107 HB2 -0.01 0.02 0.04 -0.04 1.64 1.65 2fb5B1 LEU 107 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.62 2fb5B1 LEU 107 HG -0.01 -0.13 -0.15 -0.04 1.64 1.31 2fb5B1 LEU 107 HD13 -0.01 0.02 -0.06 -0.04 0.93 0.84 2fb5B1 LEU 107 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 2fb5B1 ILE 108 H -0.00 0.23 -0.04 -0.55 8.25 7.89 2fb5B1 ILE 108 HA 0.00 0.30 0.87 -0.75 4.18 4.59 2fb5B1 ILE 108 HB -0.00 -0.05 -0.02 -0.04 1.89 1.78 2fb5B1 ILE 108 HG12 0.00 0.06 -0.17 -0.04 1.49 1.34 2fb5B1 ILE 108 HG13 -0.00 -0.02 -0.21 -0.04 1.21 0.93 2fb5B1 ILE 108 HG23 0.00 -0.03 -0.37 -0.04 0.93 0.50 2fb5B1 ILE 108 HD13 0.00 -0.04 -0.15 -0.04 0.88 0.65 2fb5B1 GLN 109 H -0.00 0.60 0.21 -0.55 8.47 8.73 2fb5B1 GLN 109 HA -0.00 0.13 0.89 -0.75 4.36 4.62 2fb5B1 GLN 109 HB2 -0.00 -0.06 0.17 -0.04 2.15 2.22 2fb5B1 GLN 109 HB3 -0.00 0.06 0.01 -0.04 2.02 2.05 2fb5B1 GLN 109 HG2 -0.00 -0.02 -0.02 -0.04 2.40 2.31 2fb5B1 GLN 109 HG3 -0.00 0.05 -0.09 -0.04 2.39 2.31 2fb5B1 GLN 109 HE21 -0.00 0.06 -0.19 -0.04 6.97 6.79 2fb5B1 GLN 109 HE22 -0.00 0.02 -0.44 -0.04 7.69 7.23 2fb5B1 THR 110 H -0.00 0.16 0.06 -0.55 8.28 7.95 2fb5B1 THR 110 HA -0.00 -0.06 0.18 -0.75 4.39 3.75 2fb5B1 THR 110 HB -0.00 0.03 0.03 -0.04 4.32 4.34 2fb5B1 THR 110 HG23 -0.00 0.00 -0.36 -0.04 1.22 0.82 2fb5B1 GLY 111 H -0.01 0.04 -0.06 -0.55 8.43 7.86 2fb5B1 GLY 111 HA2 -0.01 0.13 0.75 -0.51 4.01 4.37 2fb5B1 GLY 111 HA3 -0.01 0.19 0.32 -0.51 4.01 3.99 2fb5B1 THR 112 H -0.02 0.53 0.23 -0.55 8.28 8.48 2fb5B1 THR 112 HA -0.01 0.17 0.85 -0.75 4.39 4.65 2fb5B1 THR 112 HB -0.02 -0.05 0.05 -0.04 4.32 4.26 2fb5B1 THR 112 HG23 -0.01 -0.00 -0.20 -0.04 1.22 0.96 2fb5B1 THR 113 H -0.00 0.19 0.12 -0.55 8.28 8.04 2fb5B1 THR 113 HA 0.00 0.06 0.78 -0.75 4.39 4.48 2fb5B1 THR 113 HB 0.00 0.01 0.13 -0.04 4.32 4.42 2fb5B1 THR 113 HG23 0.00 0.02 -0.09 -0.04 1.22 1.11 2fb5B1 LEU 114 H 0.01 0.52 0.39 -0.55 8.37 8.75 2fb5B1 LEU 114 HA 0.01 0.19 0.87 -0.75 4.35 4.67 2fb5B1 LEU 114 HB2 0.02 0.01 -0.13 -0.04 1.64 1.50 2fb5B1 LEU 114 HB3 0.03 -0.06 -0.09 -0.04 1.64 1.48 2fb5B1 LEU 114 HG -0.00 0.05 -0.12 -0.04 1.64 1.53 2fb5B1 LEU 114 HD13 -0.02 -0.01 -0.29 -0.04 0.93 0.57 2fb5B1 LEU 114 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 2fb5B1 ASN 115 H 0.04 0.42 0.35 -0.55 8.53 8.79 2fb5B1 ASN 115 HA 0.08 -0.05 0.34 -0.75 4.76 4.37 2fb5B1 ASN 115 HB2 0.04 0.15 0.01 -0.04 2.88 3.03 2fb5B1 ASN 115 HB3 0.02 -0.05 0.20 -0.04 2.79 2.93 2fb5B1 ASN 115 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.93 2fb5B1 ASN 115 HD22 0.00 0.04 -0.08 -0.04 7.74 7.66 2fb5B1 ALA 116 H 0.11 0.50 -0.02 -0.55 8.40 8.44 2fb5B1 ALA 116 HA 0.11 0.17 0.59 -0.75 4.34 4.46 2fb5B1 ALA 116 HB3 0.05 0.01 -0.04 -0.04 1.41 1.38 2fb5B1 HIS 117 H 0.14 0.14 0.16 -0.55 8.41 8.30 2fb5B1 HIS 117 HA -0.22 0.15 0.69 -0.75 4.63 4.50 2fb5B1 HIS 117 HB2 -0.05 0.03 0.15 -0.04 3.26 3.35 2fb5B1 HIS 117 HB3 -0.01 -0.04 0.13 -0.04 3.20 3.23 2fb5B1 HIS 117 HD2 0.02 -0.05 -0.08 -0.04 6.97 6.82 2fb5B1 HIS 117 HE1 0.08 -0.04 0.05 -0.04 7.75 7.79 2fb5B1 LEU 118 H -0.15 0.54 0.26 -0.55 8.37 8.48 2fb5B1 LEU 118 HA -0.07 0.04 0.49 -0.75 4.35 4.05 2fb5B1 LEU 118 HB2 0.00 -0.03 -0.35 -0.04 1.64 1.22 2fb5B1 LEU 118 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.61 2fb5B1 LEU 118 HG 0.04 0.02 -0.14 -0.04 1.64 1.51 2fb5B1 LEU 118 HD13 0.06 0.01 -0.18 -0.04 0.93 0.78 2fb5B1 LEU 118 HD23 0.16 -0.02 -0.43 -0.04 0.89 0.56 2fb5B1 THR 119 H -0.11 0.23 0.20 -0.55 8.28 8.05 2fb5B1 THR 119 HA -0.36 0.18 0.60 -0.75 4.39 4.06 2fb5B1 THR 119 HB -0.31 -0.03 0.11 -0.04 4.32 4.05 2fb5B1 THR 119 HG23 -0.24 0.04 -0.18 -0.04 1.22 0.80 2fb5B1 ALA 120 H -0.51 0.18 0.12 -0.55 8.40 7.64 2fb5B1 ALA 120 HA -0.03 0.11 0.51 -0.75 4.34 4.17 2fb5B1 ALA 120 HB3 -0.10 0.04 0.09 -0.04 1.41 1.40 2fb5B1 PRO 121 HA 0.03 0.12 0.40 -0.51 4.44 4.47 2fb5B1 PRO 121 HB2 -0.04 0.02 -0.02 -0.04 2.28 2.20 2fb5B1 PRO 121 HB3 -0.02 0.10 0.03 -0.04 2.02 2.09 2fb5B1 PRO 121 HG2 -0.07 0.07 0.04 -0.04 2.03 2.03 2fb5B1 PRO 121 HG3 -0.03 0.09 0.04 -0.04 2.03 2.09 2fb5B1 PRO 121 HD2 -0.18 0.01 0.06 -0.04 3.68 3.53 2fb5B1 PRO 121 HD3 -0.14 0.10 0.14 -0.04 3.65 3.71 2fb5B1 LEU 122 H -0.05 0.07 -0.41 -0.55 8.37 7.44 2fb5B1 LEU 122 HA -0.01 0.10 0.43 -0.75 4.35 4.12 2fb5B1 LEU 122 HB2 -0.02 0.01 0.05 -0.04 1.64 1.63 2fb5B1 LEU 122 HB3 -0.03 -0.03 0.11 -0.04 1.64 1.65 2fb5B1 LEU 122 HG -0.02 0.00 -0.21 -0.04 1.64 1.37 2fb5B1 LEU 122 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.88 2fb5B1 LEU 122 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.83 2fb5B1 LEU 123 H 0.02 0.42 -0.04 -0.55 8.37 8.22 2fb5B1 LEU 123 HA 0.07 0.02 0.42 -0.75 4.35 4.10 2fb5B1 LEU 123 HB2 0.09 0.07 0.16 -0.04 1.64 1.92 2fb5B1 LEU 123 HB3 0.20 0.00 -0.05 -0.04 1.64 1.76 2fb5B1 LEU 123 HG 0.05 0.01 0.01 -0.04 1.64 1.67 2fb5B1 LEU 123 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.84 2fb5B1 LEU 123 HD23 0.14 -0.00 -0.05 -0.04 0.89 0.94 2fb5B1 GLU 124 H 0.10 0.52 -0.22 -0.55 8.60 8.45 2fb5B1 GLU 124 HA 0.24 0.07 0.31 -0.75 4.29 4.16 2fb5B1 GLU 124 HB2 0.12 0.03 0.06 -0.04 2.09 2.25 2fb5B1 GLU 124 HB3 0.19 0.01 -0.05 -0.04 1.99 2.09 2fb5B1 GLU 124 HG2 0.19 0.06 -0.01 -0.04 2.34 2.53 2fb5B1 GLU 124 HG3 0.14 -0.03 0.02 -0.04 2.34 2.43 2fb5B1 SER 125 H 0.06 0.44 -0.20 -0.55 8.46 8.21 2fb5B1 SER 125 HA 0.08 0.04 0.47 -0.75 4.49 4.32 2fb5B1 SER 125 HB2 0.00 -0.01 0.09 -0.04 3.95 4.00 2fb5B1 SER 125 HB3 0.00 0.05 0.18 -0.04 3.93 4.12 2fb5B1 ILE 126 H -0.02 0.54 -0.13 -0.55 8.25 8.09 2fb5B1 ILE 126 HA -0.11 -0.06 0.28 -0.75 4.18 3.53 2fb5B1 ILE 126 HB -0.34 0.12 0.11 -0.04 1.89 1.75 2fb5B1 ILE 126 HG12 -0.13 -0.06 -0.03 -0.04 1.49 1.23 2fb5B1 ILE 126 HG13 -0.08 0.10 0.04 -0.04 1.21 1.23 2fb5B1 ILE 126 HG23 -0.70 -0.02 -0.19 -0.04 0.93 -0.02 2fb5B1 ILE 126 HD13 -0.09 -0.05 -0.11 -0.04 0.88 0.59 2fb5B1 PHE 127 H 0.11 0.30 -0.44 -0.55 8.34 7.76 2fb5B1 PHE 127 HA 0.11 0.13 0.68 -0.75 4.62 4.78 2fb5B1 PHE 127 HB2 0.09 0.01 0.03 -0.04 3.15 3.24 2fb5B1 PHE 127 HB3 0.08 0.17 0.14 -0.04 3.06 3.41 2fb5B1 PHE 127 HD2 0.07 0.18 0.05 -0.04 7.28 7.54 2fb5B1 PHE 127 HE2 0.03 0.11 0.06 -0.04 7.38 7.54 2fb5B1 PHE 127 HZ 0.02 0.01 0.12 -0.04 7.32 7.43 2fb5B1 TYR 128 H 0.19 0.34 -0.42 -0.55 8.29 7.85 2fb5B1 TYR 128 HA -0.24 0.08 0.59 -0.75 4.56 4.24 2fb5B1 TYR 128 HB2 -0.01 0.05 0.18 -0.04 3.06 3.24 2fb5B1 TYR 128 HB3 -0.06 -0.07 0.10 -0.04 2.98 2.91 2fb5B1 TYR 128 HD2 -0.02 0.03 -0.10 -0.04 7.15 7.02 2fb5B1 TYR 128 HE2 0.02 -0.04 -0.00 -0.04 6.85 6.79 2fb5B1 PRO 129 HA -0.48 0.00 0.28 -0.51 4.44 3.73 2fb5B1 PRO 129 HB2 -0.31 -0.01 0.06 -0.04 2.28 1.98 2fb5B1 PRO 129 HB3 -0.26 -0.02 0.14 -0.04 2.02 1.84 2fb5B1 PRO 129 HG2 -0.56 0.04 0.12 -0.04 2.03 1.59 2fb5B1 PRO 129 HG3 -0.50 0.06 0.18 -0.04 2.03 1.72 2fb5B1 PRO 129 HD2 -1.74 0.04 0.20 -0.04 3.68 2.13 2fb5B1 PRO 129 HD3 -1.72 0.20 0.33 -0.04 3.65 2.42 2fb5B1 GLY 130 H -1.09 0.11 0.15 -0.55 8.43 7.05 2fb5B1 GLY 130 HA2 -0.17 -0.04 0.36 -0.51 4.01 3.66 2fb5B1 GLY 130 HA3 -0.11 0.12 0.57 -0.51 4.01 4.09 2fb5B1 ASN 131 H -0.08 0.43 -0.30 -0.55 8.53 8.03 2fb5B1 ASN 131 HA 0.04 0.11 0.45 -0.75 4.76 4.61 2fb5B1 ASN 131 HB2 0.03 -0.05 0.10 -0.04 2.88 2.92 2fb5B1 ASN 131 HB3 0.08 0.12 0.03 -0.04 2.79 2.97 2fb5B1 ASN 131 HD21 0.07 0.51 -0.06 -0.04 7.03 7.50 2fb5B1 ASN 131 HD22 0.10 0.66 0.05 -0.04 7.74 8.51 2fb5B1 PRO 132 HA 0.06 0.10 0.33 -0.51 4.44 4.42 2fb5B1 PRO 132 HB2 0.01 0.01 -0.00 -0.04 2.28 2.26 2fb5B1 PRO 132 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 2fb5B1 PRO 132 HG2 0.01 0.02 0.08 -0.04 2.03 2.09 2fb5B1 PRO 132 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 2fb5B1 PRO 132 HD2 0.02 0.09 0.17 -0.04 3.68 3.91 2fb5B1 PRO 132 HD3 0.03 0.14 0.24 -0.04 3.65 4.01 2fb5B1 LEU 133 H 0.04 0.12 -0.40 -0.55 8.37 7.57 2fb5B1 LEU 133 HA -0.04 0.23 0.86 -0.75 4.35 4.64 2fb5B1 LEU 133 HB2 -0.06 0.07 0.01 -0.04 1.64 1.62 2fb5B1 LEU 133 HB3 -0.11 -0.09 0.06 -0.04 1.64 1.46 2fb5B1 LEU 133 HG -0.02 -0.04 -0.20 -0.04 1.64 1.33 2fb5B1 LEU 133 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.75 2fb5B1 LEU 133 HD23 -0.04 0.01 -0.15 -0.04 0.89 0.68 2fb5B1 HIS 134 H 0.17 0.35 -0.15 -0.55 8.41 8.23 2fb5B1 HIS 134 HA -0.08 0.22 0.33 -0.75 4.63 4.35 2fb5B1 HIS 134 HB2 0.10 0.01 -0.04 -0.04 3.26 3.30 2fb5B1 HIS 134 HB3 0.02 0.13 0.02 -0.04 3.20 3.33 2fb5B1 HIS 134 HD2 0.06 0.02 -0.14 -0.04 6.97 6.86 2fb5B1 HIS 134 HE1 0.01 0.03 -0.05 -0.04 7.75 7.70 2fb5B1 ASP 135 H -0.36 0.14 -0.33 -0.55 8.40 7.31 2fb5B1 ASP 135 HA -0.25 0.03 0.46 -0.75 4.63 4.12 2fb5B1 ASP 135 HB2 -0.63 -0.02 0.00 -0.04 2.71 2.02 2fb5B1 ASP 135 HB3 -0.23 0.06 0.13 -0.04 2.70 2.61 2fb5B1 GLY 136 H 0.04 0.25 0.23 -0.55 8.43 8.40 2fb5B1 GLY 136 HA2 0.02 -0.03 0.28 -0.51 4.01 3.77 2fb5B1 GLY 136 HA3 -0.00 0.21 0.66 -0.51 4.01 4.37 2fb5B1 ALA 137 H 0.04 0.61 0.17 -0.55 8.40 8.67 2fb5B1 ALA 137 HA 0.19 0.29 0.77 -0.75 4.34 4.83 2fb5B1 ALA 137 HB3 0.05 -0.01 -0.11 -0.04 1.41 1.30 2fb5B1 VAL 138 H 0.31 0.60 0.45 -0.55 8.24 9.05 2fb5B1 VAL 138 HA 0.04 0.24 1.10 -0.75 4.13 4.74 2fb5B1 VAL 138 HB 0.31 0.00 0.22 -0.04 2.12 2.62 2fb5B1 VAL 138 HG13 0.09 -0.02 -0.18 -0.04 0.97 0.82 2fb5B1 VAL 138 HG23 -0.14 0.02 0.06 -0.04 0.95 0.85 2fb5B1 LEU 139 H 0.04 0.54 0.28 -0.55 8.37 8.68 2fb5B1 LEU 139 HA 0.04 0.22 0.99 -0.75 4.35 4.85 2fb5B1 LEU 139 HB2 0.02 0.05 -0.06 -0.04 1.64 1.61 2fb5B1 LEU 139 HB3 0.02 -0.11 0.13 -0.04 1.64 1.64 2fb5B1 LEU 139 HG 0.02 -0.08 -0.31 -0.04 1.64 1.24 2fb5B1 LEU 139 HD13 0.01 0.03 -0.04 -0.04 0.93 0.89 2fb5B1 LEU 139 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 2fb5B1 VAL 140 H 0.04 0.79 0.37 -0.55 8.24 8.89 2fb5B1 VAL 140 HA 0.06 0.21 1.09 -0.75 4.13 4.74 2fb5B1 VAL 140 HB 0.05 0.08 0.20 -0.04 2.12 2.41 2fb5B1 VAL 140 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.77 2fb5B1 VAL 140 HG23 0.07 -0.03 -0.17 -0.04 0.95 0.78 2fb5B1 LYS 141 H 0.09 0.52 0.19 -0.55 8.42 8.66 2fb5B1 LYS 141 HA 0.05 0.19 0.85 -0.75 4.32 4.65 2fb5B1 LYS 141 HB2 0.03 -0.01 0.02 -0.04 1.87 1.86 2fb5B1 LYS 141 HB3 0.05 -0.04 0.14 -0.04 1.79 1.90 2fb5B1 LYS 141 HG2 0.01 -0.03 -0.00 -0.04 1.46 1.40 2fb5B1 LYS 141 HG3 0.05 -0.00 -0.17 -0.04 1.46 1.29 2fb5B1 LYS 141 HD2 0.04 0.11 0.07 -0.04 1.69 1.87 2fb5B1 LYS 141 HD3 0.02 -0.06 0.03 -0.04 1.68 1.63 2fb5B1 LYS 141 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 2fb5B1 LYS 141 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 2fb5B1 ASN 142 H 0.07 0.35 0.15 -0.55 8.53 8.56 2fb5B1 ASN 142 HA 0.07 0.24 0.63 -0.75 4.76 4.95 2fb5B1 ASN 142 HB2 0.08 0.10 0.02 -0.04 2.88 3.04 2fb5B1 ASN 142 HB3 0.12 -0.04 0.20 -0.04 2.79 3.03 2fb5B1 ASN 142 HD21 0.04 0.03 0.00 -0.04 7.03 7.07 2fb5B1 ASN 142 HD22 0.07 0.01 0.03 -0.04 7.74 7.81 2fb5B1 ASN 143 H 0.14 0.21 0.28 -0.55 8.53 8.62 2fb5B1 ASN 143 HA 0.03 0.14 0.85 -0.75 4.76 5.02 2fb5B1 ASN 143 HB2 0.03 0.06 0.14 -0.04 2.88 3.08 2fb5B1 ASN 143 HB3 0.02 0.01 0.22 -0.04 2.79 3.00 2fb5B1 ASN 143 HD21 0.01 0.03 0.00 -0.04 7.03 7.03 2fb5B1 ASN 143 HD22 0.04 0.07 0.04 -0.04 7.74 7.85 2fb5B1 HIS 144 H 0.18 0.49 -0.14 -0.55 8.41 8.40 2fb5B1 HIS 144 HA 0.07 0.30 1.04 -0.75 4.63 5.29 2fb5B1 HIS 144 HB2 0.04 0.03 0.06 -0.04 3.26 3.36 2fb5B1 HIS 144 HB3 0.04 0.00 -0.23 -0.04 3.20 2.97 2fb5B1 HIS 144 HD2 0.05 -0.11 -0.10 -0.04 6.97 6.77 2fb5B1 HIS 144 HE1 0.04 0.02 -0.09 -0.04 7.75 7.68 2fb5B1 ILE 145 H 0.08 0.61 0.07 -0.55 8.25 8.46 2fb5B1 ILE 145 HA 0.07 0.19 0.88 -0.75 4.18 4.57 2fb5B1 ILE 145 HB 0.04 -0.02 0.06 -0.04 1.89 1.92 2fb5B1 ILE 145 HG12 0.05 0.04 -0.07 -0.04 1.49 1.48 2fb5B1 ILE 145 HG13 0.03 -0.07 -0.18 -0.04 1.21 0.95 2fb5B1 ILE 145 HG23 0.02 0.00 -0.14 -0.04 0.93 0.77 2fb5B1 ILE 145 HD13 0.01 0.02 -0.09 -0.04 0.88 0.78 2fb5B1 VAL 146 H 0.06 0.56 0.24 -0.55 8.24 8.55 2fb5B1 VAL 146 HA 0.05 0.01 0.52 -0.75 4.13 3.95 2fb5B1 VAL 146 HB 0.03 0.02 0.08 -0.04 2.12 2.21 2fb5B1 VAL 146 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.85 2fb5B1 VAL 146 HG23 0.03 0.01 -0.06 -0.04 0.95 0.88 2fb5B1 SER 147 H 0.03 0.36 0.22 -0.55 8.46 8.52 2fb5B1 SER 147 HA 0.00 0.12 0.84 -0.75 4.49 4.70 2fb5B1 SER 147 HB2 -0.00 0.09 0.02 -0.04 3.95 4.02 2fb5B1 SER 147 HB3 0.00 0.02 -0.14 -0.04 3.93 3.77 2fb5B1 ALA 148 H -0.02 0.59 0.36 -0.55 8.40 8.78 2fb5B1 ALA 148 HA -0.03 0.19 0.90 -0.75 4.34 4.65 2fb5B1 ALA 148 HB3 -0.11 0.03 -0.04 -0.04 1.41 1.26 2fb5B1 ALA 149 H -0.06 0.26 -0.18 -0.55 8.40 7.87 2fb5B1 ALA 149 HA -0.03 0.12 -0.06 -0.75 4.34 3.61 2fb5B1 ALA 149 HB3 -0.04 0.02 0.07 -0.04 1.41 1.41 2fb5B1 ASN 150 H 0.01 0.51 -0.19 -0.55 8.53 8.31 2fb5B1 ASN 150 HA -0.00 0.18 0.48 -0.75 4.76 4.66 2fb5B1 ASN 150 HB2 0.02 -0.07 -0.13 -0.04 2.88 2.66 2fb5B1 ASN 150 HB3 0.01 0.07 -0.17 -0.04 2.79 2.65 2fb5B1 ASN 150 HD21 0.01 -0.16 -0.29 -0.04 7.03 6.54 2fb5B1 ASN 150 HD22 0.02 -0.01 -0.37 -0.04 7.74 7.35 2fb5B1 ILE 151 H 0.00 0.67 0.26 -0.55 8.25 8.64 2fb5B1 ILE 151 HA 0.00 0.08 0.87 -0.75 4.18 4.38 2fb5B1 ILE 151 HB -0.00 -0.04 0.17 -0.04 1.89 1.97 2fb5B1 ILE 151 HG12 -0.01 -0.02 -0.03 -0.04 1.49 1.39 2fb5B1 ILE 151 HG13 -0.01 0.08 -0.16 -0.04 1.21 1.08 2fb5B1 ILE 151 HG23 -0.00 -0.00 -0.12 -0.04 0.93 0.76 2fb5B1 ILE 151 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.81 2fb5B1 LEU 152 H 0.00 0.13 0.11 -0.55 8.37 8.07 2fb5B1 LEU 152 HA 0.00 0.25 0.85 -0.75 4.35 4.70 2fb5B1 LEU 152 HB2 0.01 -0.11 -0.03 -0.04 1.64 1.46 2fb5B1 LEU 152 HB3 0.00 0.24 -0.06 -0.04 1.64 1.78 2fb5B1 LEU 152 HG 0.01 0.03 -0.09 -0.04 1.64 1.54 2fb5B1 LEU 152 HD13 0.01 0.02 -0.40 -0.04 0.93 0.52 2fb5B1 LEU 152 HD23 0.01 0.01 -0.25 -0.04 0.89 0.62 2fb5B1 PRO 153 HA -0.00 0.04 0.50 -0.51 4.44 4.47 2fb5B1 PRO 153 HB2 -0.00 0.04 -0.12 -0.04 2.28 2.15 2fb5B1 PRO 153 HB3 -0.00 0.04 0.05 -0.04 2.02 2.07 2fb5B1 PRO 153 HG2 -0.00 -0.03 -0.32 -0.04 2.03 1.64 2fb5B1 PRO 153 HG3 -0.00 0.06 0.01 -0.04 2.03 2.05 2fb5B1 PRO 153 HD2 -0.00 -0.02 0.16 -0.04 3.68 3.78 2fb5B1 PRO 153 HD3 -0.00 0.48 0.22 -0.04 3.65 4.31 2fb5B1 LEU 154 H 0.00 0.13 0.12 -0.55 8.37 8.07 2fb5B1 LEU 154 HA 0.00 0.15 0.57 -0.75 4.35 4.32 2fb5B1 LEU 154 HB2 0.00 -0.00 -0.01 -0.04 1.64 1.59 2fb5B1 LEU 154 HB3 0.00 0.02 -0.09 -0.04 1.64 1.54 2fb5B1 LEU 154 HG 0.00 0.04 0.00 -0.04 1.64 1.64 2fb5B1 LEU 154 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.86 2fb5B1 LEU 154 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 2fb5B1 THR 155 H 0.00 0.50 0.20 -0.55 8.28 8.43 2fb5B1 THR 155 HA -0.00 0.06 0.45 -0.75 4.39 4.14 2fb5B1 THR 155 HB -0.01 0.01 -0.03 -0.04 4.32 4.26 2fb5B1 THR 155 HG23 -0.00 0.02 0.01 -0.04 1.22 1.21 2fb5B1 LYS 156 H -0.01 0.13 0.15 -0.55 8.42 8.14 2fb5B1 LYS 156 HA -0.00 0.26 0.83 -0.75 4.32 4.65 2fb5B1 LYS 156 HB2 -0.00 -0.00 0.15 -0.04 1.87 1.97 2fb5B1 LYS 156 HB3 -0.00 0.06 0.03 -0.04 1.79 1.84 2fb5B1 LYS 156 HG2 -0.00 0.03 0.03 -0.04 1.46 1.47 2fb5B1 LYS 156 HG3 -0.01 -0.04 -0.14 -0.04 1.46 1.23 2fb5B1 LYS 156 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.61 2fb5B1 LYS 156 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 2fb5B1 LYS 156 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2fb5B1 LYS 156 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2fb5B1 SER 157 H -0.01 -0.02 -0.16 -0.55 8.46 7.73 2fb5B1 SER 157 HA -0.01 0.04 0.39 -0.75 4.49 4.15 2fb5B1 SER 157 HB2 -0.01 0.06 0.08 -0.04 3.95 4.03 2fb5B1 SER 157 HB3 -0.02 0.03 0.01 -0.04 3.93 3.91 2fb5B1 THR 158 H -0.01 0.10 0.20 -0.55 8.28 8.02 2fb5B1 THR 158 HA -0.01 0.25 0.75 -0.75 4.39 4.63 2fb5B1 THR 158 HB -0.01 0.02 0.12 -0.04 4.32 4.41 2fb5B1 THR 158 HG23 -0.01 0.02 0.02 -0.04 1.22 1.21 2fb5B1 GLU 159 H -0.02 -0.01 -0.04 -0.55 8.60 7.98 2fb5B1 GLU 159 HA -0.02 0.19 0.59 -0.75 4.29 4.29 2fb5B1 GLU 159 HB2 -0.02 -0.06 0.08 -0.04 2.09 2.05 2fb5B1 GLU 159 HB3 -0.03 0.03 0.09 -0.04 1.99 2.05 2fb5B1 GLU 159 HG2 -0.02 0.01 0.03 -0.04 2.34 2.33 2fb5B1 GLU 159 HG3 -0.02 0.04 0.04 -0.04 2.34 2.37 2fb5B1 VAL 160 H -0.02 0.13 -0.62 -0.55 8.24 7.18 2fb5B1 VAL 160 HA -0.04 0.15 0.83 -0.75 4.13 4.31 2fb5B1 VAL 160 HB -0.03 -0.02 -0.04 -0.04 2.12 1.99 2fb5B1 VAL 160 HG13 -0.04 -0.03 -0.11 -0.04 0.97 0.75 2fb5B1 VAL 160 HG23 -0.02 0.03 -0.19 -0.04 0.95 0.73 2fb5B1 ASP 161 H -0.05 0.08 0.08 -0.55 8.40 7.96 2fb5B1 ASP 161 HA -0.04 0.11 0.38 -0.75 4.63 4.33 2fb5B1 ASP 161 HB2 -0.06 0.06 0.12 -0.04 2.71 2.78 2fb5B1 ASP 161 HB3 -0.07 -0.04 0.08 -0.04 2.70 2.62 2fb5B1 PRO 162 HA -0.02 0.18 0.50 -0.51 4.44 4.59 2fb5B1 PRO 162 HB2 -0.02 -0.01 -0.01 -0.04 2.28 2.19 2fb5B1 PRO 162 HB3 -0.02 0.05 0.12 -0.04 2.02 2.14 2fb5B1 PRO 162 HG2 -0.02 0.00 0.07 -0.04 2.03 2.04 2fb5B1 PRO 162 HG3 -0.02 0.16 0.08 -0.04 2.03 2.22 2fb5B1 PRO 162 HD2 -0.03 0.02 0.18 -0.04 3.68 3.81 2fb5B1 PRO 162 HD3 -0.03 0.14 0.17 -0.04 3.65 3.88 2fb5B1 GLU 163 H -0.04 0.05 -0.31 -0.55 8.60 7.76 2fb5B1 GLU 163 HA -0.03 0.20 0.61 -0.75 4.29 4.32 2fb5B1 GLU 163 HB2 -0.05 -0.03 -0.01 -0.04 2.09 1.96 2fb5B1 GLU 163 HB3 -0.04 -0.01 0.12 -0.04 1.99 2.02 2fb5B1 GLU 163 HG2 -0.03 -0.04 -0.06 -0.04 2.34 2.17 2fb5B1 GLU 163 HG3 -0.03 0.00 -0.01 -0.04 2.34 2.27 2fb5B1 LEU 164 H -0.04 0.35 -0.56 -0.55 8.37 7.57 2fb5B1 LEU 164 HA -0.12 -0.03 0.54 -0.75 4.35 3.99 2fb5B1 LEU 164 HB2 -0.02 0.20 0.02 -0.04 1.64 1.80 2fb5B1 LEU 164 HB3 0.00 -0.08 -0.09 -0.04 1.64 1.43 2fb5B1 LEU 164 HG -0.08 -0.03 -0.06 -0.04 1.64 1.43 2fb5B1 LEU 164 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.76 2fb5B1 LEU 164 HD23 -0.26 -0.02 -0.09 -0.04 0.89 0.49 2fb5B1 GLY 165 H 0.03 0.03 0.17 -0.55 8.43 8.11 2fb5B1 GLY 165 HA2 0.03 0.24 0.49 -0.51 4.01 4.26 2fb5B1 GLY 165 HA3 0.07 -0.02 0.37 -0.51 4.01 3.92 2fb5B1 THR 166 H 0.04 0.21 0.15 -0.55 8.28 8.13 2fb5B1 THR 166 HA 0.03 0.14 0.30 -0.75 4.39 4.11 2fb5B1 THR 166 HB 0.01 0.06 0.00 -0.04 4.32 4.36 2fb5B1 THR 166 HG23 0.01 0.03 0.03 -0.04 1.22 1.26 2fb5B1 ARG 167 H 0.03 0.07 -0.13 -0.55 8.46 7.88 2fb5B1 ARG 167 HA -0.03 0.14 0.42 -0.75 4.34 4.11 2fb5B1 ARG 167 HB2 -0.02 -0.10 0.09 -0.04 1.90 1.83 2fb5B1 ARG 167 HB3 -0.24 0.06 -0.12 -0.04 1.80 1.45 2fb5B1 ARG 167 HG2 -0.07 0.05 -0.07 -0.04 1.67 1.54 2fb5B1 ARG 167 HG3 -0.01 -0.00 -0.01 -0.04 1.67 1.61 2fb5B1 ARG 167 HD2 -0.06 -0.12 0.07 -0.04 3.22 3.08 2fb5B1 ARG 167 HD3 -0.13 0.21 -0.02 -0.04 3.22 3.24 2fb5B1 HIS 168 H 0.13 0.09 -0.28 -0.55 8.41 7.80 2fb5B1 HIS 168 HA -0.01 0.08 0.35 -0.75 4.63 4.30 2fb5B1 HIS 168 HB2 -0.02 0.09 0.02 -0.04 3.26 3.32 2fb5B1 HIS 168 HB3 -0.02 0.03 -0.06 -0.04 3.20 3.10 2fb5B1 HIS 168 HD2 -0.01 -0.11 0.02 -0.04 6.97 6.83 2fb5B1 HIS 168 HE1 -0.02 0.08 -0.18 -0.04 7.75 7.59 2fb5B1 ARG 169 H 0.08 0.51 -0.17 -0.55 8.46 8.32 2fb5B1 ARG 169 HA 0.03 0.02 0.42 -0.75 4.34 4.06 2fb5B1 ARG 169 HB2 0.02 0.03 0.03 -0.04 1.90 1.95 2fb5B1 ARG 169 HB3 0.01 -0.01 0.04 -0.04 1.80 1.80 2fb5B1 ARG 169 HG2 0.01 -0.02 -0.07 -0.04 1.67 1.55 2fb5B1 ARG 169 HG3 0.04 0.09 -0.17 -0.04 1.67 1.59 2fb5B1 ARG 169 HD2 0.01 0.14 -0.10 -0.04 3.22 3.23 2fb5B1 ARG 169 HD3 0.02 -0.12 -0.19 -0.04 3.22 2.89 2fb5B1 ALA 170 H 0.01 0.49 -0.35 -0.55 8.40 8.00 2fb5B1 ALA 170 HA 0.00 0.23 0.45 -0.75 4.34 4.27 2fb5B1 ALA 170 HB3 -0.00 0.01 0.00 -0.04 1.41 1.38 2fb5B1 ALA 171 H -0.01 0.45 -0.17 -0.55 8.40 8.12 2fb5B1 ALA 171 HA 0.00 0.03 0.38 -0.75 4.34 3.99 2fb5B1 ALA 171 HB3 -0.01 0.04 -0.00 -0.04 1.41 1.39 2fb5B1 ILE 172 H 0.01 0.55 -0.17 -0.55 8.25 8.09 2fb5B1 ILE 172 HA 0.00 -0.04 0.15 -0.75 4.18 3.54 2fb5B1 ILE 172 HB 0.00 0.03 0.08 -0.04 1.89 1.96 2fb5B1 ILE 172 HG12 -0.02 -0.06 -0.22 -0.04 1.49 1.15 2fb5B1 ILE 172 HG13 0.02 0.15 -0.02 -0.04 1.21 1.31 2fb5B1 ILE 172 HG23 -0.02 -0.02 -0.19 -0.04 0.93 0.66 2fb5B1 ILE 172 HD13 -0.01 -0.02 -0.13 -0.04 0.88 0.69 2fb5B1 GLY 173 H 0.00 0.48 -0.30 -0.55 8.43 8.07 2fb5B1 GLY 173 HA2 -0.00 -0.10 0.16 -0.51 4.01 3.56 2fb5B1 GLY 173 HA3 -0.00 0.27 0.10 -0.51 4.01 3.87 2fb5B1 LEU 174 H 0.00 0.63 -0.16 -0.55 8.37 8.30 2fb5B1 LEU 174 HA -0.01 0.05 0.48 -0.75 4.35 4.12 2fb5B1 LEU 174 HB2 0.00 0.06 0.07 -0.04 1.64 1.73 2fb5B1 LEU 174 HB3 0.00 0.04 0.02 -0.04 1.64 1.67 2fb5B1 LEU 174 HG -0.01 -0.06 -0.21 -0.04 1.64 1.32 2fb5B1 LEU 174 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 2fb5B1 LEU 174 HD23 -0.00 -0.02 -0.14 -0.04 0.89 0.68 2fb5B1 SER 175 H 0.00 0.51 -0.30 -0.55 8.46 8.12 2fb5B1 SER 175 HA -0.01 0.12 0.33 -0.75 4.49 4.17 2fb5B1 SER 175 HB2 0.02 -0.20 -0.04 -0.04 3.95 3.69 2fb5B1 SER 175 HB3 0.02 0.14 -0.09 -0.04 3.93 3.96 2fb5B1 GLU 176 H -0.01 0.39 -0.44 -0.55 8.60 7.99 2fb5B1 GLU 176 HA -0.01 0.04 0.52 -0.75 4.29 4.08 2fb5B1 GLU 176 HB2 -0.01 0.20 0.03 -0.04 2.09 2.27 2fb5B1 GLU 176 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.91 2fb5B1 GLU 176 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 2fb5B1 GLU 176 HG3 -0.01 0.15 -0.02 -0.04 2.34 2.41 2fb5B1 LYS 177 H -0.01 0.43 -0.25 -0.55 8.42 8.03 2fb5B1 LYS 177 HA -0.01 0.14 0.79 -0.75 4.32 4.48 2fb5B1 LYS 177 HB2 -0.01 0.09 0.09 -0.04 1.87 2.00 2fb5B1 LYS 177 HB3 -0.01 -0.07 0.12 -0.04 1.79 1.79 2fb5B1 LYS 177 HG2 -0.01 0.12 -0.08 -0.04 1.46 1.46 2fb5B1 LYS 177 HG3 -0.01 -0.03 -0.02 -0.04 1.46 1.36 2fb5B1 LYS 177 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.60 2fb5B1 LYS 177 HD3 -0.01 0.12 -0.24 -0.04 1.68 1.51 2fb5B1 LYS 177 HE2 -0.01 -0.03 -0.09 -0.04 2.99 2.83 2fb5B1 LYS 177 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.89 2fb5B1 SER 178 H -0.02 0.36 -0.09 -0.55 8.46 8.16 2fb5B1 SER 178 HA -0.03 0.09 0.63 -0.75 4.49 4.43 2fb5B1 SER 178 HB2 -0.04 -0.10 0.07 -0.04 3.95 3.84 2fb5B1 SER 178 HB3 -0.02 0.12 -0.32 -0.04 3.93 3.66 2fb5B1 ASP 179 H -0.06 0.08 0.14 -0.55 8.40 8.02 2fb5B1 ASP 179 HA -0.07 0.25 0.82 -0.75 4.63 4.88 2fb5B1 ASP 179 HB2 -0.10 0.07 0.22 -0.04 2.71 2.86 2fb5B1 ASP 179 HB3 -0.06 0.03 0.11 -0.04 2.70 2.74 2fb5B1 ALA 180 H -0.06 0.01 -0.38 -0.55 8.40 7.42 2fb5B1 ALA 180 HA -0.11 0.07 0.56 -0.75 4.34 4.10 2fb5B1 ALA 180 HB3 -0.04 0.00 -0.10 -0.04 1.41 1.23 2fb5B1 LEU 181 H -0.08 0.41 0.30 -0.55 8.37 8.46 2fb5B1 LEU 181 HA -0.01 0.33 1.02 -0.75 4.35 4.94 2fb5B1 LEU 181 HB2 -0.14 0.06 0.08 -0.04 1.64 1.60 2fb5B1 LEU 181 HB3 -0.08 -0.05 0.17 -0.04 1.64 1.64 2fb5B1 LEU 181 HG -0.08 0.09 -0.05 -0.04 1.64 1.56 2fb5B1 LEU 181 HD13 -0.57 -0.01 -0.09 -0.04 0.93 0.23 2fb5B1 LEU 181 HD23 -0.13 -0.03 -0.27 -0.04 0.89 0.41 2fb5B1 ILE 182 H 0.09 0.58 0.24 -0.55 8.25 8.61 2fb5B1 ILE 182 HA 0.03 0.27 1.15 -0.75 4.18 4.88 2fb5B1 ILE 182 HB 0.04 -0.08 0.10 -0.04 1.89 1.91 2fb5B1 ILE 182 HG12 0.01 0.00 -0.16 -0.04 1.49 1.30 2fb5B1 ILE 182 HG13 0.01 -0.02 -0.48 -0.04 1.21 0.69 2fb5B1 ILE 182 HG23 0.01 0.01 -0.29 -0.04 0.93 0.62 2fb5B1 ILE 182 HD13 0.01 0.10 -0.22 -0.04 0.88 0.73 2fb5B1 LEU 183 H 0.04 0.63 0.32 -0.55 8.37 8.82 2fb5B1 LEU 183 HA 0.13 0.25 0.88 -0.75 4.35 4.86 2fb5B1 LEU 183 HB2 0.02 -0.05 0.15 -0.04 1.64 1.71 2fb5B1 LEU 183 HB3 0.04 0.04 -0.00 -0.04 1.64 1.67 2fb5B1 LEU 183 HG 0.06 -0.05 -0.08 -0.04 1.64 1.53 2fb5B1 LEU 183 HD13 0.03 0.00 -0.07 -0.04 0.93 0.85 2fb5B1 LEU 183 HD23 0.12 0.02 -0.08 -0.04 0.89 0.90 2fb5B1 VAL 184 H 0.02 0.72 0.37 -0.55 8.24 8.80 2fb5B1 VAL 184 HA -0.15 0.32 0.96 -0.75 4.13 4.51 2fb5B1 VAL 184 HB -0.16 -0.09 -0.02 -0.04 2.12 1.80 2fb5B1 VAL 184 HG13 -0.68 -0.01 -0.20 -0.04 0.97 0.03 2fb5B1 VAL 184 HG23 -0.14 0.02 -0.29 -0.04 0.95 0.50 2fb5B1 VAL 185 H -0.16 0.57 0.28 -0.55 8.24 8.38 2fb5B1 VAL 185 HA -0.01 0.26 0.67 -0.75 4.13 4.30 2fb5B1 VAL 185 HB -0.11 -0.02 0.07 -0.04 2.12 2.03 2fb5B1 VAL 185 HG13 -0.01 0.04 -0.38 -0.04 0.97 0.58 2fb5B1 VAL 185 HG23 -0.05 -0.02 -0.12 -0.04 0.95 0.72 2fb5B1 SER 186 H 0.06 0.64 0.03 -0.55 8.46 8.64 2fb5B1 SER 186 HA 0.12 0.03 0.68 -0.75 4.49 4.57 2fb5B1 SER 186 HB2 0.28 0.09 0.09 -0.04 3.95 4.36 2fb5B1 SER 186 HB3 0.09 -0.02 0.19 -0.04 3.93 4.14 2fb5B1 GLU 187 H 0.05 0.11 0.20 -0.55 8.60 8.42 2fb5B1 GLU 187 HA 0.04 0.33 0.41 -0.75 4.29 4.32 2fb5B1 GLU 187 HB2 0.04 0.17 0.21 -0.04 2.09 2.47 2fb5B1 GLU 187 HB3 0.05 -0.08 0.21 -0.04 1.99 2.12 2fb5B1 GLU 187 HG2 0.05 -0.15 0.15 -0.04 2.34 2.34 2fb5B1 GLU 187 HG3 0.04 0.06 -0.13 -0.04 2.34 2.27 2fb5B1 GLU 188 H 0.05 -0.12 -0.14 -0.55 8.60 7.84 2fb5B1 GLU 188 HA 0.02 0.23 0.65 -0.75 4.29 4.43 2fb5B1 GLU 188 HB2 0.02 -0.09 0.08 -0.04 2.09 2.05 2fb5B1 GLU 188 HB3 0.01 0.07 0.03 -0.04 1.99 2.06 2fb5B1 GLU 188 HG2 0.02 0.09 0.01 -0.04 2.34 2.42 2fb5B1 GLU 188 HG3 0.04 -0.14 0.06 -0.04 2.34 2.26 2fb5B1 THR 189 H 0.03 -0.14 -0.07 -0.55 8.28 7.55 2fb5B1 THR 189 HA 0.01 0.34 0.97 -0.75 4.39 4.95 2fb5B1 THR 189 HB 0.01 0.07 0.08 -0.04 4.32 4.44 2fb5B1 THR 189 HG23 -0.00 0.00 -0.13 -0.04 1.22 1.05 2fb5B1 GLY 190 H 0.03 0.23 -0.01 -0.55 8.43 8.13 2fb5B1 GLY 190 HA2 0.01 0.12 0.37 -0.51 4.01 4.00 2fb5B1 GLY 190 HA3 0.01 0.27 0.66 -0.51 4.01 4.44 2fb5B1 ARG 191 H 0.03 -0.10 -0.35 -0.55 8.46 7.48 2fb5B1 ARG 191 HA 0.03 0.11 0.45 -0.75 4.34 4.17 2fb5B1 ARG 191 HB2 0.02 0.05 0.04 -0.04 1.90 1.97 2fb5B1 ARG 191 HB3 0.04 -0.15 0.04 -0.04 1.80 1.69 2fb5B1 ARG 191 HG2 0.05 0.10 -0.38 -0.04 1.67 1.39 2fb5B1 ARG 191 HG3 0.02 0.05 0.02 -0.04 1.67 1.72 2fb5B1 ARG 191 HD2 -0.00 -0.00 -0.11 -0.04 3.22 3.06 2fb5B1 ARG 191 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 2fb5B1 THR 192 H 0.04 0.23 0.32 -0.55 8.28 8.32 2fb5B1 THR 192 HA 0.04 0.32 1.09 -0.75 4.39 5.09 2fb5B1 THR 192 HB 0.05 -0.01 0.08 -0.04 4.32 4.40 2fb5B1 THR 192 HG23 0.02 0.04 0.01 -0.04 1.22 1.25 2fb5B1 SER 193 H 0.06 0.62 0.41 -0.55 8.46 8.99 2fb5B1 SER 193 HA 0.02 0.19 0.97 -0.75 4.49 4.91 2fb5B1 SER 193 HB2 0.09 -0.08 -0.07 -0.04 3.95 3.85 2fb5B1 SER 193 HB3 0.01 0.04 -0.06 -0.04 3.93 3.88 2fb5B1 PHE 194 H -0.24 0.58 0.32 -0.55 8.34 8.45 2fb5B1 PHE 194 HA 0.04 0.29 0.44 -0.75 4.62 4.64 2fb5B1 PHE 194 HB2 0.06 0.01 -0.12 -0.04 3.15 3.05 2fb5B1 PHE 194 HB3 0.06 -0.02 -0.01 -0.04 3.06 3.06 2fb5B1 PHE 194 HD2 0.10 0.01 -0.40 -0.04 7.28 6.95 2fb5B1 PHE 194 HE2 0.00 0.00 -0.13 -0.04 7.38 7.21 2fb5B1 PHE 194 HZ -0.13 -0.01 -0.10 -0.04 7.32 7.05 2fb5B1 ALA 195 H 0.19 0.62 0.26 -0.55 8.40 8.93 2fb5B1 ALA 195 HA 0.07 0.36 1.03 -0.75 4.34 5.06 2fb5B1 ALA 195 HB3 0.04 -0.03 -0.18 -0.04 1.41 1.21 2fb5B1 LEU 196 H 0.16 0.67 0.24 -0.55 8.37 8.90 2fb5B1 LEU 196 HA 0.05 0.23 0.68 -0.75 4.35 4.55 2fb5B1 LEU 196 HB2 0.20 0.00 -0.14 -0.04 1.64 1.66 2fb5B1 LEU 196 HB3 0.27 -0.01 0.04 -0.04 1.64 1.90 2fb5B1 LEU 196 HG -0.10 0.02 -0.12 -0.04 1.64 1.40 2fb5B1 LEU 196 HD13 -0.19 0.03 -0.01 -0.04 0.93 0.72 2fb5B1 LEU 196 HD23 -0.70 -0.01 -0.05 -0.04 0.89 0.09 2fb5B1 ASN 197 H -0.00 0.33 0.19 -0.55 8.53 8.51 2fb5B1 ASN 197 HA -0.01 0.36 0.42 -0.75 4.76 4.78 2fb5B1 ASN 197 HB2 -0.02 -0.02 0.02 -0.04 2.88 2.82 2fb5B1 ASN 197 HB3 0.02 0.05 -0.01 -0.04 2.79 2.81 2fb5B1 ASN 197 HD21 0.01 -0.02 0.04 -0.04 7.03 7.01 2fb5B1 ASN 197 HD22 0.02 -0.02 0.04 -0.04 7.74 7.73 2fb5B1 GLY 198 H 0.00 0.04 -0.44 -0.55 8.43 7.49 2fb5B1 GLY 198 HA2 -0.02 0.04 0.15 -0.51 4.01 3.67 2fb5B1 GLY 198 HA3 -0.02 0.11 0.32 -0.51 4.01 3.90 2fb5B1 ILE 199 H -0.03 0.38 -0.38 -0.55 8.25 7.66 2fb5B1 ILE 199 HA -0.18 0.13 0.92 -0.75 4.18 4.30 2fb5B1 ILE 199 HB -0.18 0.11 0.03 -0.04 1.89 1.81 2fb5B1 ILE 199 HG12 -0.12 -0.02 -0.08 -0.04 1.49 1.23 2fb5B1 ILE 199 HG13 -0.06 0.05 -0.42 -0.04 1.21 0.73 2fb5B1 ILE 199 HG23 -0.72 -0.02 -0.14 -0.04 0.93 0.00 2fb5B1 ILE 199 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 2fb5B1 LEU 200 H -0.26 0.17 0.14 -0.55 8.37 7.87 2fb5B1 LEU 200 HA -0.17 0.23 0.89 -0.75 4.35 4.55 2fb5B1 LEU 200 HB2 -0.07 -0.02 -0.05 -0.04 1.64 1.46 2fb5B1 LEU 200 HB3 -0.13 -0.02 0.09 -0.04 1.64 1.54 2fb5B1 LEU 200 HG -0.05 0.04 -0.30 -0.04 1.64 1.29 2fb5B1 LEU 200 HD13 0.06 0.01 -0.24 -0.04 0.93 0.72 2fb5B1 LEU 200 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.75 2fb5B1 TYR 201 H -0.25 0.75 0.33 -0.55 8.29 8.57 2fb5B1 TYR 201 HA -0.20 0.14 0.97 -0.75 4.56 4.71 2fb5B1 TYR 201 HB2 -1.20 -0.03 0.09 -0.04 3.06 1.87 2fb5B1 TYR 201 HB3 -0.40 0.08 -0.03 -0.04 2.98 2.59 2fb5B1 TYR 201 HD2 -0.32 0.05 -0.04 -0.04 7.15 6.80 2fb5B1 TYR 201 HE2 -0.04 0.03 -0.04 -0.04 6.85 6.76 2fb5B1 THR 202 H -0.03 0.13 0.15 -0.55 8.28 7.98 2fb5B1 THR 202 HA -0.01 0.13 0.73 -0.75 4.39 4.48 2fb5B1 THR 202 HB 0.00 -0.03 0.11 -0.04 4.32 4.36 2fb5B1 THR 202 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 2fb5B1 ILE 203 H 0.04 0.79 0.42 -0.55 8.25 8.94 2fb5B1 ILE 203 HA 0.07 0.16 0.72 -0.75 4.18 4.38 2fb5B1 ILE 203 HB 0.14 -0.04 -0.11 -0.04 1.89 1.83 2fb5B1 ILE 203 HG12 0.12 -0.02 -0.31 -0.04 1.49 1.24 2fb5B1 ILE 203 HG13 0.10 -0.02 -0.27 -0.04 1.21 0.98 2fb5B1 ILE 203 HG23 0.25 0.01 -0.19 -0.04 0.93 0.95 2fb5B1 ILE 203 HD13 0.28 0.00 -0.24 -0.04 0.88 0.88 2fb5B1 SER 204 H 0.06 0.25 0.03 -0.55 8.46 8.26 2fb5B1 SER 204 HA 0.04 0.17 0.72 -0.75 4.49 4.66 2fb5B1 SER 204 HB2 0.03 0.06 0.10 -0.04 3.95 4.10 2fb5B1 SER 204 HB3 0.03 -0.04 -0.05 -0.04 3.93 3.83 2fb5B1 LEU 205 H 0.04 0.21 -0.06 -0.55 8.37 8.02 2fb5B1 LEU 205 HA 0.04 0.23 0.62 -0.75 4.35 4.48 2fb5B1 LEU 205 HB2 0.03 0.04 0.01 -0.04 1.64 1.68 2fb5B1 LEU 205 HB3 0.02 0.02 0.01 -0.04 1.64 1.66 2fb5B1 LEU 205 HG 0.04 0.00 -0.08 -0.04 1.64 1.57 2fb5B1 LEU 205 HD13 0.06 0.02 -0.20 -0.04 0.93 0.77 2fb5B1 LEU 205 HD23 0.08 -0.02 -0.26 -0.04 0.89 0.65