============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. HIS 2 0.900 16.508 -4.441 -8.549 -99.200 -91.000 HIS 3 0.900 14.225 -9.401 -8.855 -99.200 -91.000 HIS 4 0.900 21.929 -9.102 -6.742 -99.200 -91.000 HIS 5 0.900 16.342 -13.345 -0.260 -99.200 -91.000 HIS 6 0.900 20.717 -4.908 -0.544 -99.200 -91.000 HIS 7 0.900 15.248 -3.859 4.096 -99.200 -91.000 PHE 15 1.000 5.684 1.068 5.481 -99.200 -91.000 PHE 31 1.000 0.556 -10.175 -14.303 -99.200 -91.000 HIS 33 0.900 0.350 -4.640 -3.549 -99.200 -91.000 PHE 38 1.000 3.367 -15.394 -3.515 -99.200 -91.000 TYR 42 0.840 4.169 -18.628 2.619 -99.200 -91.000 TYR 43 0.840 9.456 -13.249 2.117 -99.200 -91.000 PHE 46 1.000 2.973 -18.886 7.231 -99.200 -91.000 TYR 56 0.840 14.687 0.752 15.236 -99.200 -91.000 PHE 60 1.000 7.654 -2.585 11.356 -99.200 -91.000 TYR 63 0.840 6.761 5.768 12.097 -99.200 -91.000 HIS 70 0.900 -4.085 9.198 6.436 -99.200 -91.000 PHE 82 1.000 -8.040 2.042 -14.846 -99.200 -91.000 PHE 87 1.000 0.657 1.421 0.985 -99.200 -91.000 HIS 89 0.900 -5.442 -3.781 -5.925 -99.200 -91.000 HIS 94 0.900 -4.177 -12.376 -1.719 -99.200 -91.000 PHE 109 1.000 -20.524 8.287 -12.950 -99.200 -91.000 PHE 112 1.000 -5.656 4.859 -12.858 -99.200 -91.000 PHE 115 1.000 -9.812 7.523 -3.882 -99.200 -91.000 PHE 119 1.000 -5.648 8.169 -2.066 -99.200 -91.000 TYR 122 0.840 0.347 14.547 -1.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k0sA5 GLY 1 HA2 0.07 -0.07 0.21 -0.51 4.01 3.71 2k0sA5 GLY 1 HA3 0.14 -0.03 0.12 -0.51 4.01 3.74 2k0sA5 HIS 2 H -0.02 0.24 0.12 -0.55 8.41 8.20 2k0sA5 HIS 2 HA -0.03 0.09 0.44 -0.75 4.63 4.38 2k0sA5 HIS 2 HB3 -0.10 -0.01 -0.06 -0.04 3.20 2.99 2k0sA5 HIS 2 HD2 0.07 0.17 0.13 -0.04 6.97 7.29 2k0sA5 HIS 2 HE1 0.09 -0.00 0.01 -0.04 7.75 7.80 2k0sA5 HIS 2 HB2 -0.04 0.10 -0.37 -0.04 3.26 2.91 2k0sA5 HIS 3 H -0.46 0.12 0.08 -0.55 8.41 7.60 2k0sA5 HIS 3 HA -0.23 -0.05 0.39 -0.75 4.63 3.98 2k0sA5 HIS 3 HB3 -0.13 0.01 0.17 -0.04 3.20 3.20 2k0sA5 HIS 3 HD2 -0.03 0.02 -0.01 -0.04 6.97 6.91 2k0sA5 HIS 3 HE1 0.08 0.01 -0.01 -0.04 7.75 7.79 2k0sA5 HIS 3 HB2 -0.15 0.18 -0.22 -0.04 3.26 3.04 2k0sA5 HIS 4 H -0.09 0.08 -0.01 -0.55 8.41 7.84 2k0sA5 HIS 4 HA 0.00 0.25 0.70 -0.75 4.63 4.82 2k0sA5 HIS 4 HB3 -0.08 -0.01 0.14 -0.04 3.20 3.21 2k0sA5 HIS 4 HD2 0.01 -0.01 0.08 -0.04 6.97 7.01 2k0sA5 HIS 4 HE1 0.04 -0.02 -0.18 -0.04 7.75 7.54 2k0sA5 HIS 4 HB2 -0.09 -0.04 -0.11 -0.04 3.26 2.99 2k0sA5 HIS 5 H -0.05 0.04 -0.01 -0.55 8.41 7.84 2k0sA5 HIS 5 HA 0.03 -0.00 0.38 -0.75 4.63 4.28 2k0sA5 HIS 5 HB3 0.06 0.11 0.21 -0.04 3.20 3.53 2k0sA5 HIS 5 HD2 0.11 -0.01 -0.01 -0.04 6.97 7.02 2k0sA5 HIS 5 HE1 0.06 0.01 -0.03 -0.04 7.75 7.74 2k0sA5 HIS 5 HB2 0.04 0.06 -0.46 -0.04 3.26 2.87 2k0sA5 HIS 6 H 0.15 0.50 0.34 -0.55 8.41 8.86 2k0sA5 HIS 6 HA 0.06 0.05 0.35 -0.75 4.63 4.34 2k0sA5 HIS 6 HB3 0.05 -0.01 0.08 -0.04 3.20 3.27 2k0sA5 HIS 6 HD2 0.03 -0.03 -0.09 -0.04 6.97 6.83 2k0sA5 HIS 6 HE1 -0.01 0.01 0.01 -0.04 7.75 7.72 2k0sA5 HIS 6 HB2 0.06 -0.08 -0.63 -0.04 3.26 2.57 2k0sA5 HIS 7 H 0.23 0.06 0.13 -0.55 8.41 8.29 2k0sA5 HIS 7 HA 0.06 0.02 0.35 -0.75 4.63 4.30 2k0sA5 HIS 7 HB3 0.07 -0.22 0.19 -0.04 3.20 3.19 2k0sA5 HIS 7 HD2 0.02 0.10 -0.04 -0.04 6.97 7.01 2k0sA5 HIS 7 HE1 0.02 0.04 -0.12 -0.04 7.75 7.65 2k0sA5 HIS 7 HB2 0.09 0.23 -0.47 -0.04 3.26 3.08 2k0sA5 LEU 8 H 0.26 -0.07 0.20 -0.55 8.37 8.22 2k0sA5 LEU 8 HA 0.05 0.22 0.59 -0.75 4.35 4.45 2k0sA5 LEU 8 HB3 0.04 0.10 -0.02 -0.04 1.64 1.71 2k0sA5 LEU 8 HG 0.02 0.03 -0.05 -0.04 1.64 1.60 2k0sA5 LEU 8 HD13 0.06 0.02 -0.27 -0.04 0.93 0.71 2k0sA5 LEU 8 HD23 0.09 0.05 -0.12 -0.04 0.89 0.88 2k0sA5 LEU 8 HB2 0.02 0.05 0.16 -0.04 1.64 1.83 2k0sA5 GLU 9 H 0.07 -0.06 0.17 -0.55 8.60 8.23 2k0sA5 GLU 9 HA -0.03 -0.26 0.43 -0.75 4.29 3.68 2k0sA5 GLU 9 HB3 0.03 0.06 -0.01 -0.04 1.99 2.02 2k0sA5 GLU 9 HG3 -0.02 0.02 -0.01 -0.04 2.34 2.29 2k0sA5 GLU 9 HB2 0.01 -0.08 0.22 -0.04 2.09 2.20 2k0sA5 GLU 9 HG2 -0.01 0.25 -0.11 -0.04 2.34 2.42 2k0sA5 ASP 10 H -0.01 0.13 0.22 -0.55 8.40 8.19 2k0sA5 ASP 10 HA -0.02 0.20 0.46 -0.75 4.63 4.52 2k0sA5 ASP 10 HB3 -0.03 0.03 0.27 -0.04 2.70 2.93 2k0sA5 ASP 10 HB2 -0.03 0.15 0.07 -0.04 2.71 2.86 2k0sA5 ALA 11 H -0.11 -0.25 -0.50 -0.55 8.40 6.99 2k0sA5 ALA 11 HA -0.14 0.14 0.64 -0.75 4.34 4.22 2k0sA5 ALA 11 HB3 -0.03 -0.01 -0.05 -0.04 1.41 1.28 2k0sA5 ASP 12 H -0.10 0.04 0.08 -0.55 8.40 7.88 2k0sA5 ASP 12 HA -0.35 0.11 0.42 -0.75 4.63 4.05 2k0sA5 ASP 12 HB3 -0.22 0.22 0.03 -0.04 2.70 2.69 2k0sA5 ASP 12 HB2 0.14 -0.01 0.17 -0.04 2.71 2.97 2k0sA5 ALA 13 H -0.15 -0.00 0.16 -0.55 8.40 7.87 2k0sA5 ALA 13 HA -1.14 0.21 0.55 -0.75 4.34 3.20 2k0sA5 ALA 13 HB3 -0.37 0.03 0.18 -0.04 1.41 1.20 2k0sA5 GLU 14 H 0.02 0.06 0.02 -0.55 8.60 8.14 2k0sA5 GLU 14 HA 0.05 0.13 0.38 -0.75 4.29 4.09 2k0sA5 GLU 14 HB3 0.17 0.11 -0.03 -0.04 1.99 2.20 2k0sA5 GLU 14 HG3 0.14 0.09 0.06 -0.04 2.34 2.60 2k0sA5 GLU 14 HB2 0.24 -0.06 0.08 -0.04 2.09 2.31 2k0sA5 GLU 14 HG2 0.15 0.11 0.01 -0.04 2.34 2.57 2k0sA5 PHE 15 H 0.38 0.08 -0.25 -0.55 8.34 8.01 2k0sA5 PHE 15 HA 0.13 0.06 0.31 -0.75 4.62 4.37 2k0sA5 PHE 15 HB3 0.25 0.09 -0.00 -0.04 3.06 3.35 2k0sA5 PHE 15 HD2 0.21 0.00 -0.02 -0.04 7.28 7.43 2k0sA5 PHE 15 HE2 0.27 0.02 -0.06 -0.04 7.38 7.58 2k0sA5 PHE 15 HZ 0.14 0.03 -0.05 -0.04 7.32 7.39 2k0sA5 PHE 15 HB2 0.32 0.00 0.05 -0.04 3.15 3.48 2k0sA5 ASP 16 H 0.10 0.19 -0.50 -0.55 8.40 7.65 2k0sA5 ASP 16 HA -0.10 0.03 0.43 -0.75 4.63 4.24 2k0sA5 ASP 16 HB3 0.07 0.05 0.10 -0.04 2.70 2.87 2k0sA5 ASP 16 HB2 0.08 0.18 0.23 -0.04 2.71 3.17 2k0sA5 ILE 17 H -0.02 0.53 -0.15 -0.55 8.25 8.06 2k0sA5 ILE 17 HA -0.01 0.04 0.43 -0.75 4.18 3.89 2k0sA5 ILE 17 HB -0.03 0.14 0.26 -0.04 1.89 2.21 2k0sA5 ILE 17 HG13 -0.06 -0.05 -0.04 -0.04 1.21 1.03 2k0sA5 ILE 17 HG23 -0.09 -0.02 -0.13 -0.04 0.93 0.65 2k0sA5 ILE 17 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.83 2k0sA5 ILE 17 HG12 -0.05 0.17 -0.01 -0.04 1.49 1.56 2k0sA5 VAL 18 H -0.01 0.47 0.02 -0.55 8.24 8.16 2k0sA5 VAL 18 HA -0.03 -0.01 0.31 -0.75 4.13 3.65 2k0sA5 VAL 18 HB -0.12 -0.04 -0.10 -0.04 2.12 1.82 2k0sA5 VAL 18 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 2k0sA5 VAL 18 HG23 0.09 0.10 0.02 -0.04 0.95 1.12 2k0sA5 ILE 19 H -0.17 0.49 -0.36 -0.55 8.25 7.67 2k0sA5 ILE 19 HA -0.16 -0.04 0.35 -0.75 4.18 3.58 2k0sA5 ILE 19 HB -0.27 0.08 0.22 -0.04 1.89 1.88 2k0sA5 ILE 19 HG13 -1.20 -0.06 -0.07 -0.04 1.21 -0.16 2k0sA5 ILE 19 HG23 -0.10 -0.01 -0.13 -0.04 0.93 0.65 2k0sA5 ILE 19 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.79 2k0sA5 ILE 19 HG12 -0.95 0.05 0.06 -0.04 1.49 0.61 2k0sA5 GLY 20 H -0.06 0.62 -0.04 -0.55 8.43 8.39 2k0sA5 GLY 20 HA2 -0.00 0.04 0.38 -0.51 4.01 3.92 2k0sA5 GLY 20 HA3 0.00 0.10 0.34 -0.51 4.01 3.94 2k0sA5 ASN 21 H -0.02 0.46 -0.34 -0.55 8.53 8.08 2k0sA5 ASN 21 HA 0.02 0.03 0.37 -0.75 4.76 4.44 2k0sA5 ASN 21 HB3 0.06 -0.08 -0.01 -0.04 2.79 2.71 2k0sA5 ASN 21 HD21 0.03 -0.08 -0.03 -0.04 7.03 6.91 2k0sA5 ASN 21 HD22 0.00 -0.00 0.00 -0.04 7.74 7.70 2k0sA5 ASN 21 HB2 0.04 0.08 0.03 -0.04 2.88 2.99 2k0sA5 ILE 22 H -0.08 0.60 -0.22 -0.55 8.25 8.00 2k0sA5 ILE 22 HA -0.11 -0.19 0.35 -0.75 4.18 3.48 2k0sA5 ILE 22 HB -0.16 0.17 0.18 -0.04 1.89 2.04 2k0sA5 ILE 22 HG13 0.06 -0.02 -0.01 -0.04 1.21 1.20 2k0sA5 ILE 22 HG23 0.08 0.01 -0.15 -0.04 0.93 0.82 2k0sA5 ILE 22 HD13 -0.29 -0.10 0.00 -0.04 0.88 0.45 2k0sA5 ILE 22 HG12 0.28 0.05 -0.02 -0.04 1.49 1.77 2k0sA5 GLU 23 H 0.00 0.46 -0.35 -0.55 8.60 8.16 2k0sA5 GLU 23 HA 0.03 0.01 0.39 -0.75 4.29 3.97 2k0sA5 GLU 23 HB3 0.02 0.04 0.12 -0.04 1.99 2.12 2k0sA5 GLU 23 HG3 0.02 -0.06 -0.24 -0.04 2.34 2.02 2k0sA5 GLU 23 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 2k0sA5 GLU 23 HG2 0.02 0.08 -0.05 -0.04 2.34 2.35 2k0sA5 ASP 24 H 0.01 0.38 -0.32 -0.55 8.40 7.92 2k0sA5 ASP 24 HA 0.02 0.16 0.72 -0.75 4.63 4.77 2k0sA5 ASP 24 HB3 0.04 -0.08 0.00 -0.04 2.70 2.62 2k0sA5 ASP 24 HB2 0.03 0.06 0.17 -0.04 2.71 2.93 2k0sA5 ILE 25 H 0.00 0.64 0.00 -0.55 8.25 8.34 2k0sA5 ILE 25 HA 0.02 0.13 0.30 -0.75 4.18 3.88 2k0sA5 ILE 25 HB -0.06 -0.23 -0.07 -0.04 1.89 1.49 2k0sA5 ILE 25 HG13 -0.02 0.54 0.02 -0.04 1.21 1.71 2k0sA5 ILE 25 HG23 -0.02 -0.02 -0.23 -0.04 0.93 0.61 2k0sA5 ILE 25 HD13 -0.07 -0.00 -0.37 -0.04 0.88 0.39 2k0sA5 ILE 25 HG12 -0.13 -0.16 0.05 -0.04 1.49 1.22 2k0sA5 ILE 26 H 0.02 0.32 -0.59 -0.55 8.25 7.45 2k0sA5 ILE 26 HA 0.07 -0.01 0.21 -0.75 4.18 3.69 2k0sA5 ILE 26 HB 0.05 -0.03 0.02 -0.04 1.89 1.89 2k0sA5 ILE 26 HG13 0.02 0.02 -0.05 -0.04 1.21 1.15 2k0sA5 ILE 26 HG23 0.04 -0.01 0.00 -0.04 0.93 0.91 2k0sA5 ILE 26 HD13 0.02 -0.05 -0.18 -0.04 0.88 0.64 2k0sA5 ILE 26 HG12 0.04 -0.01 -0.42 -0.04 1.49 1.06 2k0sA5 MET 27 H 0.03 0.17 -0.90 -0.55 8.47 7.23 2k0sA5 MET 27 HA 0.05 0.13 0.72 -0.75 4.52 4.66 2k0sA5 MET 27 HB3 0.02 -0.05 0.01 -0.04 2.03 1.97 2k0sA5 MET 27 HG3 0.03 -0.01 -0.13 -0.04 2.56 2.41 2k0sA5 MET 27 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 2k0sA5 MET 27 HB2 0.02 0.09 0.09 -0.04 2.15 2.32 2k0sA5 MET 27 HG2 0.02 -0.02 0.01 -0.04 2.63 2.60 2k0sA5 GLU 28 H 0.03 0.17 0.01 -0.55 8.60 8.26 2k0sA5 GLU 28 HA 0.01 -0.04 0.55 -0.75 4.29 4.05 2k0sA5 GLU 28 HB3 0.08 -0.24 0.06 -0.04 1.99 1.85 2k0sA5 GLU 28 HG3 0.03 0.15 0.40 -0.04 2.34 2.87 2k0sA5 GLU 28 HB2 0.04 0.05 -0.21 -0.04 2.09 1.93 2k0sA5 GLU 28 HG2 0.06 -0.13 0.13 -0.04 2.34 2.36 2k0sA5 ASP 29 H -0.01 0.17 0.17 -0.55 8.40 8.19 2k0sA5 ASP 29 HA 0.04 0.10 0.72 -0.75 4.63 4.73 2k0sA5 ASP 29 HB3 -0.22 -0.04 0.04 -0.04 2.70 2.44 2k0sA5 ASP 29 HB2 -0.23 0.06 -0.05 -0.04 2.71 2.45 2k0sA5 GLU 30 H 0.14 0.03 0.00 -0.55 8.60 8.23 2k0sA5 GLU 30 HA 0.21 0.18 0.19 -0.75 4.29 4.11 2k0sA5 GLU 30 HB3 0.15 -0.14 0.17 -0.04 1.99 2.12 2k0sA5 GLU 30 HG3 0.18 0.13 0.04 -0.04 2.34 2.65 2k0sA5 GLU 30 HB2 0.14 0.14 0.05 -0.04 2.09 2.38 2k0sA5 GLU 30 HG2 0.15 -0.25 0.03 -0.04 2.34 2.23 2k0sA5 PHE 31 H 0.25 -0.01 -0.25 -0.55 8.34 7.78 2k0sA5 PHE 31 HA 0.02 0.27 0.69 -0.75 4.62 4.85 2k0sA5 PHE 31 HB3 0.02 0.05 -0.00 -0.04 3.06 3.08 2k0sA5 PHE 31 HD2 0.01 -0.04 -0.05 -0.04 7.28 7.17 2k0sA5 PHE 31 HE2 -0.01 0.00 -0.01 -0.04 7.38 7.33 2k0sA5 PHE 31 HZ -0.01 0.01 -0.00 -0.04 7.32 7.28 2k0sA5 PHE 31 HB2 0.02 -0.05 0.09 -0.04 3.15 3.17 2k0sA5 GLN 32 H 0.20 0.17 -0.03 -0.55 8.47 8.27 2k0sA5 GLN 32 HA 0.13 0.06 0.37 -0.75 4.36 4.16 2k0sA5 GLN 32 HB3 0.08 -0.02 -0.02 -0.04 2.02 2.02 2k0sA5 GLN 32 HG3 0.07 0.13 0.12 -0.04 2.39 2.66 2k0sA5 GLN 32 HE21 0.04 0.02 0.04 -0.04 6.97 7.02 2k0sA5 GLN 32 HE22 0.04 -0.01 0.01 -0.04 7.69 7.69 2k0sA5 GLN 32 HB2 0.09 -0.01 0.28 -0.04 2.15 2.47 2k0sA5 GLN 32 HG2 0.11 -0.13 0.13 -0.04 2.40 2.47 2k0sA5 HIS 33 H 0.17 0.26 -0.06 -0.55 8.41 8.24 2k0sA5 HIS 33 HA -0.01 -0.09 0.45 -0.75 4.63 4.23 2k0sA5 HIS 33 HB3 0.07 0.22 0.00 -0.04 3.20 3.45 2k0sA5 HIS 33 HD2 0.09 -0.10 -0.06 -0.04 6.97 6.86 2k0sA5 HIS 33 HE1 -0.18 0.03 -0.10 -0.04 7.75 7.47 2k0sA5 HIS 33 HB2 0.00 -0.20 0.19 -0.04 3.26 3.21 2k0sA5 LEU 34 H 0.07 0.28 -0.45 -0.55 8.37 7.72 2k0sA5 LEU 34 HA -0.10 -0.11 0.05 -0.75 4.35 3.44 2k0sA5 LEU 34 HB3 -0.17 -0.03 0.46 -0.04 1.64 1.85 2k0sA5 LEU 34 HG -0.27 -0.07 -0.19 -0.04 1.64 1.07 2k0sA5 LEU 34 HD13 -0.20 -0.05 -0.05 -0.04 0.93 0.59 2k0sA5 LEU 34 HD23 -0.68 0.01 0.10 -0.04 0.89 0.28 2k0sA5 LEU 34 HB2 -0.14 0.40 0.48 -0.04 1.64 2.34 2k0sA5 GLN 35 H -0.05 0.49 -0.18 -0.55 8.47 8.19 2k0sA5 GLN 35 HA 0.05 0.07 0.55 -0.75 4.36 4.28 2k0sA5 GLN 35 HB3 0.05 -0.02 -0.03 -0.04 2.02 1.98 2k0sA5 GLN 35 HG3 -0.12 0.01 -0.00 -0.04 2.39 2.23 2k0sA5 GLN 35 HE21 0.07 -0.01 -0.01 -0.04 6.97 6.97 2k0sA5 GLN 35 HE22 0.09 -0.01 -0.01 -0.04 7.69 7.72 2k0sA5 GLN 35 HB2 0.01 0.10 0.14 -0.04 2.15 2.36 2k0sA5 GLN 35 HG2 0.01 -0.02 0.02 -0.04 2.40 2.37 2k0sA5 GLN 36 H 0.01 0.50 0.06 -0.55 8.47 8.50 2k0sA5 GLN 36 HA -0.05 0.00 0.37 -0.75 4.36 3.94 2k0sA5 GLN 36 HB3 -0.02 -0.06 -0.03 -0.04 2.02 1.87 2k0sA5 GLN 36 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.35 2k0sA5 GLN 36 HE21 0.07 -0.08 0.07 -0.04 6.97 6.98 2k0sA5 GLN 36 HE22 0.08 -0.04 0.07 -0.04 7.69 7.76 2k0sA5 GLN 36 HB2 0.03 0.18 0.23 -0.04 2.15 2.54 2k0sA5 GLN 36 HG2 0.04 -0.06 0.02 -0.04 2.40 2.36 2k0sA5 SER 37 H -0.26 0.44 0.07 -0.55 8.46 8.16 2k0sA5 SER 37 HA -0.28 -0.08 0.33 -0.75 4.49 3.71 2k0sA5 SER 37 HB3 -1.52 -0.04 0.09 -0.04 3.93 2.42 2k0sA5 SER 37 HB2 -0.77 -0.08 0.01 -0.04 3.95 3.06 2k0sA5 PHE 38 H -0.00 0.41 -0.54 -0.55 8.34 7.66 2k0sA5 PHE 38 HA -0.00 -0.04 0.36 -0.75 4.62 4.18 2k0sA5 PHE 38 HB3 -0.09 0.17 0.35 -0.04 3.06 3.45 2k0sA5 PHE 38 HD2 -0.02 0.02 0.06 -0.04 7.28 7.30 2k0sA5 PHE 38 HE2 -0.10 -0.02 -0.02 -0.04 7.38 7.19 2k0sA5 PHE 38 HZ -0.14 -0.01 -0.03 -0.04 7.32 7.10 2k0sA5 PHE 38 HB2 -0.05 0.04 0.20 -0.04 3.15 3.30 2k0sA5 MET 39 H -0.15 0.64 -0.07 -0.55 8.47 8.34 2k0sA5 MET 39 HA -0.74 0.02 0.41 -0.75 4.52 3.45 2k0sA5 MET 39 HB3 -0.65 -0.06 -0.01 -0.04 2.03 1.26 2k0sA5 MET 39 HG3 -0.05 0.08 0.08 -0.04 2.56 2.63 2k0sA5 MET 39 HE3 -0.22 -0.01 -0.01 -0.04 2.10 1.81 2k0sA5 MET 39 HB2 -0.30 0.13 0.19 -0.04 2.15 2.12 2k0sA5 MET 39 HG2 -0.22 -0.03 0.03 -0.04 2.63 2.36 2k0sA5 GLU 40 H -0.23 0.58 -0.05 -0.55 8.60 8.35 2k0sA5 GLU 40 HA -0.15 -0.04 0.38 -0.75 4.29 3.72 2k0sA5 GLU 40 HB3 -0.09 0.12 0.09 -0.04 1.99 2.08 2k0sA5 GLU 40 HG3 0.03 0.04 -0.14 -0.04 2.34 2.24 2k0sA5 GLU 40 HB2 -0.11 -0.01 0.07 -0.04 2.09 1.99 2k0sA5 GLU 40 HG2 0.02 -0.05 0.00 -0.04 2.34 2.27 2k0sA5 LYS 41 H -0.07 0.71 -0.37 -0.55 8.42 8.13 2k0sA5 LYS 41 HA 0.08 -0.06 0.50 -0.75 4.32 4.08 2k0sA5 LYS 41 HB3 0.17 -0.00 -0.02 -0.04 1.79 1.90 2k0sA5 LYS 41 HG3 0.02 0.00 -0.08 -0.04 1.46 1.37 2k0sA5 LYS 41 HD3 0.21 0.00 -0.03 -0.04 1.68 1.83 2k0sA5 LYS 41 HE3 0.12 -0.12 0.03 -0.04 2.99 2.97 2k0sA5 LYS 41 HB2 0.07 0.22 0.22 -0.04 1.87 2.34 2k0sA5 LYS 41 HG2 0.08 -0.07 0.02 -0.04 1.46 1.44 2k0sA5 LYS 41 HD2 0.32 -0.05 -0.03 -0.04 1.69 1.89 2k0sA5 LYS 41 HE2 0.12 -0.01 0.03 -0.04 2.99 3.08 2k0sA5 TYR 42 H 0.04 0.65 0.12 -0.55 8.29 8.55 2k0sA5 TYR 42 HA 0.08 0.02 0.30 -0.75 4.56 4.20 2k0sA5 TYR 42 HB3 -0.22 0.05 0.06 -0.04 2.98 2.83 2k0sA5 TYR 42 HD2 -0.11 0.00 -0.02 -0.04 7.15 6.98 2k0sA5 TYR 42 HE2 -0.36 -0.01 0.00 -0.04 6.85 6.44 2k0sA5 TYR 42 HB2 -0.16 0.01 0.13 -0.04 3.06 3.00 2k0sA5 TYR 43 H 0.20 0.19 -1.01 -0.55 8.29 7.11 2k0sA5 TYR 43 HA -0.07 0.07 0.53 -0.75 4.56 4.34 2k0sA5 TYR 43 HB3 -0.00 -0.13 -0.01 -0.04 2.98 2.80 2k0sA5 TYR 43 HD2 -0.01 -0.05 -0.09 -0.04 7.15 6.95 2k0sA5 TYR 43 HE2 0.04 -0.02 -0.05 -0.04 6.85 6.79 2k0sA5 TYR 43 HB2 -0.02 0.09 0.17 -0.04 3.06 3.26 2k0sA5 LEU 44 H 0.16 0.50 0.14 -0.55 8.37 8.63 2k0sA5 LEU 44 HA 0.07 0.17 0.76 -0.75 4.35 4.60 2k0sA5 LEU 44 HB3 0.10 0.04 -0.00 -0.04 1.64 1.74 2k0sA5 LEU 44 HG 0.14 -0.11 -0.08 -0.04 1.64 1.55 2k0sA5 LEU 44 HD13 0.06 0.00 -0.27 -0.04 0.93 0.69 2k0sA5 LEU 44 HD23 0.09 0.03 -0.01 -0.04 0.89 0.96 2k0sA5 LEU 44 HB2 0.13 -0.08 0.09 -0.04 1.64 1.74 2k0sA5 GLU 45 H 0.10 0.17 0.28 -0.55 8.60 8.61 2k0sA5 GLU 45 HA 0.06 -0.01 0.31 -0.75 4.29 3.89 2k0sA5 GLU 45 HB3 0.13 -0.00 -0.04 -0.04 1.99 2.04 2k0sA5 GLU 45 HG3 0.10 0.00 0.03 -0.04 2.34 2.44 2k0sA5 GLU 45 HB2 0.09 -0.11 0.20 -0.04 2.09 2.24 2k0sA5 GLU 45 HG2 0.07 -0.01 0.09 -0.04 2.34 2.46 2k0sA5 PHE 46 H 0.16 0.17 -0.86 -0.55 8.34 7.26 2k0sA5 PHE 46 HA -0.01 -0.01 0.34 -0.75 4.62 4.19 2k0sA5 PHE 46 HB3 -0.25 0.08 -0.09 -0.04 3.06 2.75 2k0sA5 PHE 46 HD2 -0.15 0.02 0.03 -0.04 7.28 7.14 2k0sA5 PHE 46 HE2 -0.05 -0.04 -0.00 -0.04 7.38 7.24 2k0sA5 PHE 46 HZ -0.02 -0.05 -0.01 -0.04 7.32 7.19 2k0sA5 PHE 46 HB2 -0.29 -0.11 0.08 -0.04 3.15 2.80 2k0sA5 ASP 47 H -0.05 0.21 -0.15 -0.55 8.40 7.87 2k0sA5 ASP 47 HA -0.28 0.14 0.74 -0.75 4.63 4.47 2k0sA5 ASP 47 HB3 -0.56 -0.03 0.15 -0.04 2.70 2.22 2k0sA5 ASP 47 HB2 -1.09 0.04 -0.14 -0.04 2.71 1.48 2k0sA5 ASP 48 H -0.08 0.35 0.10 -0.55 8.40 8.23 2k0sA5 ASP 48 HA -0.03 0.01 0.36 -0.75 4.63 4.21 2k0sA5 ASP 48 HB3 0.03 -0.05 0.05 -0.04 2.70 2.69 2k0sA5 ASP 48 HB2 -0.00 0.20 -0.31 -0.04 2.71 2.56 2k0sA5 SER 49 H 0.03 0.28 0.16 -0.55 8.46 8.38 2k0sA5 SER 49 HA 0.03 0.13 0.39 -0.75 4.49 4.29 2k0sA5 SER 49 HB3 0.03 -0.10 -0.01 -0.04 3.93 3.80 2k0sA5 SER 49 HB2 0.00 0.06 -0.42 -0.04 3.95 3.55 2k0sA5 GLU 50 H 0.06 0.15 0.10 -0.55 8.60 8.36 2k0sA5 GLU 50 HA 0.48 0.03 0.30 -0.75 4.29 4.35 2k0sA5 GLU 50 HB3 0.37 0.06 0.03 -0.04 1.99 2.40 2k0sA5 GLU 50 HG3 0.01 0.04 0.11 -0.04 2.34 2.46 2k0sA5 GLU 50 HB2 0.12 -0.15 0.18 -0.04 2.09 2.21 2k0sA5 GLU 50 HG2 0.01 0.01 0.13 -0.04 2.34 2.45 2k0sA5 GLU 51 H 0.09 0.03 -0.04 -0.55 8.60 8.13 2k0sA5 GLU 51 HA 0.04 -0.01 0.36 -0.75 4.29 3.93 2k0sA5 GLU 51 HB3 0.01 0.02 0.09 -0.04 1.99 2.07 2k0sA5 GLU 51 HG3 0.03 -0.12 -0.19 -0.04 2.34 2.01 2k0sA5 GLU 51 HB2 0.04 0.19 -0.17 -0.04 2.09 2.11 2k0sA5 GLU 51 HG2 0.01 0.02 -0.00 -0.04 2.34 2.33 2k0sA5 ASN 52 H 0.05 0.11 0.08 -0.55 8.53 8.23 2k0sA5 ASN 52 HA -0.03 0.29 0.64 -0.75 4.76 4.91 2k0sA5 ASN 52 HB3 0.02 -0.04 0.08 -0.04 2.79 2.81 2k0sA5 ASN 52 HD21 -0.13 0.02 -0.29 -0.04 7.03 6.58 2k0sA5 ASN 52 HD22 -0.23 -0.03 -0.25 -0.04 7.74 7.19 2k0sA5 ASN 52 HB2 0.13 -0.16 -0.39 -0.04 2.88 2.41 2k0sA5 LYS 53 H -0.06 0.15 0.15 -0.55 8.42 8.10 2k0sA5 LYS 53 HA -0.03 0.20 0.40 -0.75 4.32 4.14 2k0sA5 LYS 53 HB3 -0.03 -0.02 0.25 -0.04 1.79 1.96 2k0sA5 LYS 53 HG3 -0.71 0.03 0.15 -0.04 1.46 0.89 2k0sA5 LYS 53 HD3 -0.22 -0.05 0.08 -0.04 1.68 1.46 2k0sA5 LYS 53 HE3 -0.08 -0.06 0.10 -0.04 2.99 2.90 2k0sA5 LYS 53 HB2 0.08 -0.25 0.15 -0.04 1.87 1.82 2k0sA5 LYS 53 HG2 -0.22 0.10 0.12 -0.04 1.46 1.42 2k0sA5 LYS 53 HD2 -0.40 0.08 0.06 -0.04 1.69 1.39 2k0sA5 LYS 53 HE2 -0.08 0.03 0.06 -0.04 2.99 2.95 2k0sA5 LEU 54 H 0.02 0.19 0.21 -0.55 8.37 8.25 2k0sA5 LEU 54 HA 0.03 0.18 0.49 -0.75 4.35 4.29 2k0sA5 LEU 54 HB3 0.03 0.06 -0.00 -0.04 1.64 1.68 2k0sA5 LEU 54 HG 0.01 0.04 0.06 -0.04 1.64 1.71 2k0sA5 LEU 54 HD13 0.02 0.02 0.07 -0.04 0.93 0.99 2k0sA5 LEU 54 HD23 0.01 0.01 0.05 -0.04 0.89 0.91 2k0sA5 LEU 54 HB2 0.03 -0.04 0.21 -0.04 1.64 1.80 2k0sA5 SER 55 H 0.11 0.01 -0.06 -0.55 8.46 7.97 2k0sA5 SER 55 HA 0.03 0.23 0.72 -0.75 4.49 4.72 2k0sA5 SER 55 HB3 0.03 0.08 0.06 -0.04 3.93 4.06 2k0sA5 SER 55 HB2 0.01 0.05 -0.05 -0.04 3.95 3.92 2k0sA5 TYR 56 H 0.30 -0.08 -0.24 -0.55 8.29 7.73 2k0sA5 TYR 56 HA -0.05 0.13 0.42 -0.75 4.56 4.30 2k0sA5 TYR 56 HB3 -0.08 0.14 -0.02 -0.04 2.98 2.98 2k0sA5 TYR 56 HD2 -0.08 -0.05 0.01 -0.04 7.15 6.99 2k0sA5 TYR 56 HE2 -0.04 0.02 -0.02 -0.04 6.85 6.77 2k0sA5 TYR 56 HB2 -0.04 -0.20 0.14 -0.04 3.06 2.92 2k0sA5 THR 57 H 0.13 0.51 -0.41 -0.55 8.28 7.96 2k0sA5 THR 57 HA 0.14 -0.06 0.24 -0.75 4.39 3.95 2k0sA5 THR 57 HB 0.06 0.19 0.08 -0.04 4.32 4.61 2k0sA5 THR 57 HG23 0.05 -0.02 -0.14 -0.04 1.22 1.06 2k0sA5 PRO 58 HA 0.03 0.06 0.44 -0.51 4.44 4.46 2k0sA5 PRO 58 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 2k0sA5 PRO 58 HG3 0.02 0.15 0.16 -0.04 2.03 2.33 2k0sA5 PRO 58 HD3 0.04 0.21 0.04 -0.04 3.65 3.91 2k0sA5 PRO 58 HB2 0.01 0.04 -0.02 -0.04 2.28 2.28 2k0sA5 PRO 58 HG2 0.01 0.11 0.13 -0.04 2.03 2.24 2k0sA5 PRO 58 HD2 0.06 -0.22 -0.84 -0.04 3.68 2.64 2k0sA5 ILE 59 H -0.02 0.52 -0.10 -0.55 8.25 8.11 2k0sA5 ILE 59 HA -0.06 0.01 0.37 -0.75 4.18 3.74 2k0sA5 ILE 59 HB -0.23 0.05 0.16 -0.04 1.89 1.82 2k0sA5 ILE 59 HG13 -0.18 -0.07 0.01 -0.04 1.21 0.92 2k0sA5 ILE 59 HG23 -0.70 -0.02 -0.06 -0.04 0.93 0.11 2k0sA5 ILE 59 HD13 -0.04 -0.01 0.03 -0.04 0.88 0.81 2k0sA5 ILE 59 HG12 -0.08 0.10 0.16 -0.04 1.49 1.62 2k0sA5 PHE 60 H 0.09 0.55 -0.48 -0.55 8.34 7.94 2k0sA5 PHE 60 HA -0.14 0.01 0.53 -0.75 4.62 4.26 2k0sA5 PHE 60 HB3 -0.01 0.03 0.11 -0.04 3.06 3.15 2k0sA5 PHE 60 HD2 -0.02 -0.04 0.02 -0.04 7.28 7.20 2k0sA5 PHE 60 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.35 2k0sA5 PHE 60 HZ 0.07 -0.20 -0.05 -0.04 7.32 7.10 2k0sA5 PHE 60 HB2 -0.03 0.10 0.10 -0.04 3.15 3.28 2k0sA5 ASN 61 H 0.06 0.54 0.03 -0.55 8.53 8.61 2k0sA5 ASN 61 HA -0.22 -0.01 0.41 -0.75 4.76 4.19 2k0sA5 ASN 61 HB3 -0.02 0.03 0.11 -0.04 2.79 2.87 2k0sA5 ASN 61 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 2k0sA5 ASN 61 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 2k0sA5 ASN 61 HB2 0.01 0.18 0.25 -0.04 2.88 3.27 2k0sA5 GLU 62 H 0.01 0.78 -0.07 -0.55 8.60 8.76 2k0sA5 GLU 62 HA -0.00 0.03 0.39 -0.75 4.29 3.95 2k0sA5 GLU 62 HB3 0.08 -0.02 -0.05 -0.04 1.99 1.96 2k0sA5 GLU 62 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 2k0sA5 GLU 62 HB2 0.09 0.11 0.09 -0.04 2.09 2.33 2k0sA5 GLU 62 HG2 0.01 -0.02 0.01 -0.04 2.34 2.31 2k0sA5 TYR 63 H 0.20 0.45 -0.24 -0.55 8.29 8.15 2k0sA5 TYR 63 HA -0.09 -0.00 0.40 -0.75 4.56 4.11 2k0sA5 TYR 63 HB3 -0.16 -0.07 0.05 -0.04 2.98 2.75 2k0sA5 TYR 63 HD2 0.00 -0.06 0.05 -0.04 7.15 7.10 2k0sA5 TYR 63 HE2 0.00 -0.02 0.00 -0.04 6.85 6.80 2k0sA5 TYR 63 HB2 -0.07 0.20 0.35 -0.04 3.06 3.50 2k0sA5 ILE 64 H -0.22 0.61 0.03 -0.55 8.25 8.12 2k0sA5 ILE 64 HA -0.41 -0.04 0.36 -0.75 4.18 3.34 2k0sA5 ILE 64 HB -0.40 0.12 0.11 -0.04 1.89 1.68 2k0sA5 ILE 64 HG13 -0.89 -0.05 -0.01 -0.04 1.21 0.23 2k0sA5 ILE 64 HG23 -0.18 -0.01 -0.12 -0.04 0.93 0.57 2k0sA5 ILE 64 HD13 -0.82 -0.03 0.01 -0.04 0.88 -0.01 2k0sA5 ILE 64 HG12 -0.75 0.11 0.12 -0.04 1.49 0.93 2k0sA5 GLU 65 H -0.13 0.52 -0.35 -0.55 8.60 8.09 2k0sA5 GLU 65 HA -0.06 -0.02 0.42 -0.75 4.29 3.88 2k0sA5 GLU 65 HB3 -0.05 0.19 0.25 -0.04 1.99 2.34 2k0sA5 GLU 65 HG3 -0.03 0.04 -0.29 -0.04 2.34 2.01 2k0sA5 GLU 65 HB2 -0.05 -0.05 0.11 -0.04 2.09 2.06 2k0sA5 GLU 65 HG2 -0.02 -0.04 -0.03 -0.04 2.34 2.21 2k0sA5 ILE 66 H -0.07 0.73 -0.09 -0.55 8.25 8.27 2k0sA5 ILE 66 HA -0.03 -0.01 0.46 -0.75 4.18 3.84 2k0sA5 ILE 66 HB -0.15 0.15 0.28 -0.04 1.89 2.13 2k0sA5 ILE 66 HG13 -0.04 0.08 0.10 -0.04 1.21 1.30 2k0sA5 ILE 66 HG23 -0.12 -0.03 -0.09 -0.04 0.93 0.65 2k0sA5 ILE 66 HD13 -0.09 -0.07 -0.18 -0.04 0.88 0.50 2k0sA5 ILE 66 HG12 -0.06 -0.07 0.03 -0.04 1.49 1.35 2k0sA5 LEU 67 H -0.12 0.60 0.04 -0.55 8.37 8.34 2k0sA5 LEU 67 HA -0.10 -0.00 0.41 -0.75 4.35 3.91 2k0sA5 LEU 67 HB3 -0.11 0.09 0.09 -0.04 1.64 1.67 2k0sA5 LEU 67 HG -0.29 -0.09 -0.03 -0.04 1.64 1.19 2k0sA5 LEU 67 HD13 0.06 -0.00 -0.04 -0.04 0.93 0.90 2k0sA5 LEU 67 HD23 0.04 0.02 -0.22 -0.04 0.89 0.68 2k0sA5 LEU 67 HB2 -0.10 0.00 0.07 -0.04 1.64 1.57 2k0sA5 GLU 68 H -0.06 0.61 -0.27 -0.55 8.60 8.34 2k0sA5 GLU 68 HA 0.03 -0.04 0.34 -0.75 4.29 3.87 2k0sA5 GLU 68 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.92 2k0sA5 GLU 68 HG3 -0.02 -0.06 -0.10 -0.04 2.34 2.12 2k0sA5 GLU 68 HB2 -0.03 0.11 0.25 -0.04 2.09 2.38 2k0sA5 GLU 68 HG2 0.01 -0.02 0.03 -0.04 2.34 2.33 2k0sA5 LYS 69 H -0.00 0.65 -0.04 -0.55 8.42 8.47 2k0sA5 LYS 69 HA 0.01 0.03 0.46 -0.75 4.32 4.07 2k0sA5 LYS 69 HB3 0.01 0.11 0.19 -0.04 1.79 2.06 2k0sA5 LYS 69 HG3 -0.00 -0.00 0.01 -0.04 1.46 1.42 2k0sA5 LYS 69 HD3 0.01 0.06 -0.11 -0.04 1.68 1.61 2k0sA5 LYS 69 HE3 -0.03 -0.07 -0.17 -0.04 2.99 2.68 2k0sA5 LYS 69 HB2 0.00 0.02 0.13 -0.04 1.87 1.98 2k0sA5 LYS 69 HG2 -0.00 -0.08 -0.01 -0.04 1.46 1.32 2k0sA5 LYS 69 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 2k0sA5 LYS 69 HE2 -0.05 -0.00 -0.11 -0.04 2.99 2.78 2k0sA5 HIS 70 H 0.07 0.68 -0.04 -0.55 8.41 8.57 2k0sA5 HIS 70 HA -0.03 0.01 0.39 -0.75 4.63 4.25 2k0sA5 HIS 70 HB3 -0.08 -0.03 0.15 -0.04 3.20 3.20 2k0sA5 HIS 70 HD2 -0.04 -0.03 -0.26 -0.04 6.97 6.60 2k0sA5 HIS 70 HE1 -0.08 0.00 -0.02 -0.04 7.75 7.61 2k0sA5 HIS 70 HB2 -0.07 0.14 0.13 -0.04 3.26 3.42 2k0sA5 LEU 71 H 0.05 0.79 -0.11 -0.55 8.37 8.56 2k0sA5 LEU 71 HA 0.06 -0.01 0.46 -0.75 4.35 4.11 2k0sA5 LEU 71 HB3 -0.10 -0.15 -0.06 -0.04 1.64 1.29 2k0sA5 LEU 71 HG -0.15 0.03 0.02 -0.04 1.64 1.50 2k0sA5 LEU 71 HD13 -1.14 -0.02 -0.06 -0.04 0.93 -0.33 2k0sA5 LEU 71 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.79 2k0sA5 LEU 71 HB2 -0.12 0.34 0.11 -0.04 1.64 1.92 2k0sA5 GLU 72 H 0.02 0.44 -0.41 -0.55 8.60 8.09 2k0sA5 GLU 72 HA 0.05 -0.06 0.36 -0.75 4.29 3.88 2k0sA5 GLU 72 HB3 0.02 0.12 0.31 -0.04 1.99 2.39 2k0sA5 GLU 72 HG3 0.04 -0.08 -0.06 -0.04 2.34 2.20 2k0sA5 GLU 72 HB2 0.04 0.12 0.12 -0.04 2.09 2.32 2k0sA5 GLU 72 HG2 0.02 -0.01 -0.19 -0.04 2.34 2.11 2k0sA5 GLN 73 H -0.00 0.61 -0.06 -0.55 8.47 8.48 2k0sA5 GLN 73 HA 0.03 0.06 0.47 -0.75 4.36 4.17 2k0sA5 GLN 73 HB3 -0.05 0.04 0.01 -0.04 2.02 1.98 2k0sA5 GLN 73 HG3 0.02 -0.01 -0.00 -0.04 2.39 2.35 2k0sA5 GLN 73 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.91 2k0sA5 GLN 73 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 2k0sA5 GLN 73 HB2 -0.02 0.06 0.11 -0.04 2.15 2.26 2k0sA5 GLN 73 HG2 -0.01 -0.01 -0.02 -0.04 2.40 2.32 2k0sA5 GLN 74 H -0.01 0.46 -0.15 -0.55 8.47 8.22 2k0sA5 GLN 74 HA 0.10 0.04 0.39 -0.75 4.36 4.13 2k0sA5 GLN 74 HB3 0.42 -0.07 -0.03 -0.04 2.02 2.30 2k0sA5 GLN 74 HG3 -0.26 0.05 -0.00 -0.04 2.39 2.14 2k0sA5 GLN 74 HE21 -0.05 0.02 0.03 -0.04 6.97 6.92 2k0sA5 GLN 74 HE22 -0.31 -0.02 -0.01 -0.04 7.69 7.31 2k0sA5 GLN 74 HB2 0.09 0.09 0.25 -0.04 2.15 2.53 2k0sA5 GLN 74 HG2 -0.11 -0.03 0.05 -0.04 2.40 2.26 2k0sA5 LEU 75 H 0.02 0.74 -0.16 -0.55 8.37 8.42 2k0sA5 LEU 75 HA 0.07 0.03 0.54 -0.75 4.35 4.23 2k0sA5 LEU 75 HB3 0.03 -0.09 -0.01 -0.04 1.64 1.53 2k0sA5 LEU 75 HG -0.17 -0.07 -0.03 -0.04 1.64 1.33 2k0sA5 LEU 75 HD13 -0.70 0.02 -0.07 -0.04 0.93 0.14 2k0sA5 LEU 75 HD23 0.02 -0.06 -0.08 -0.04 0.89 0.73 2k0sA5 LEU 75 HB2 0.01 0.33 0.19 -0.04 1.64 2.13 2k0sA5 VAL 76 H 0.07 0.54 0.06 -0.55 8.24 8.36 2k0sA5 VAL 76 HA 0.06 -0.06 0.33 -0.75 4.13 3.71 2k0sA5 VAL 76 HB 0.05 0.15 0.22 -0.04 2.12 2.50 2k0sA5 VAL 76 HG13 0.05 -0.03 -0.08 -0.04 0.97 0.87 2k0sA5 VAL 76 HG23 0.04 -0.02 0.02 -0.04 0.95 0.95 2k0sA5 GLU 77 H 0.16 0.26 -0.93 -0.55 8.60 7.54 2k0sA5 GLU 77 HA 0.10 -0.03 0.30 -0.75 4.29 3.90 2k0sA5 GLU 77 HB3 0.43 -0.08 -0.05 -0.04 1.99 2.24 2k0sA5 GLU 77 HG3 0.12 -0.04 0.01 -0.04 2.34 2.39 2k0sA5 GLU 77 HB2 0.28 0.26 0.09 -0.04 2.09 2.68 2k0sA5 GLU 77 HG2 0.10 -0.05 0.06 -0.04 2.34 2.41 2k0sA5 ARG 78 H 0.08 0.39 -0.28 -0.55 8.46 8.10 2k0sA5 ARG 78 HA -0.10 0.19 0.87 -0.75 4.34 4.55 2k0sA5 ARG 78 HB3 -0.52 -0.08 -0.03 -0.04 1.80 1.12 2k0sA5 ARG 78 HG3 -0.43 -0.09 -0.05 -0.04 1.67 1.05 2k0sA5 ARG 78 HD3 0.00 0.20 0.01 -0.04 3.22 3.39 2k0sA5 ARG 78 HB2 -1.61 -0.02 0.03 -0.04 1.90 0.26 2k0sA5 ARG 78 HG2 0.00 0.01 -0.32 -0.04 1.67 1.32 2k0sA5 ARG 78 HD2 -0.09 -0.03 0.09 -0.04 3.22 3.14 2k0sA5 ILE 79 H -0.03 0.56 0.12 -0.55 8.25 8.35 2k0sA5 ILE 79 HA 0.02 -0.07 0.16 -0.75 4.18 3.53 2k0sA5 ILE 79 HB 0.03 0.00 0.00 -0.04 1.89 1.88 2k0sA5 ILE 79 HG13 0.05 -0.04 -0.11 -0.04 1.21 1.06 2k0sA5 ILE 79 HG23 0.00 0.06 -0.23 -0.04 0.93 0.72 2k0sA5 ILE 79 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.83 2k0sA5 ILE 79 HG12 0.02 -0.04 0.05 -0.04 1.49 1.49 2k0sA5 PRO 80 HA -0.00 0.17 0.44 -0.51 4.44 4.54 2k0sA5 PRO 80 HB3 -0.05 0.16 -0.28 -0.04 2.02 1.81 2k0sA5 PRO 80 HG3 -0.19 -0.01 -0.12 -0.04 2.03 1.67 2k0sA5 PRO 80 HD3 -0.47 0.07 -0.35 -0.04 3.65 2.85 2k0sA5 PRO 80 HB2 0.15 -0.23 -0.11 -0.04 2.28 2.05 2k0sA5 PRO 80 HG2 0.09 -0.05 0.02 -0.04 2.03 2.06 2k0sA5 PRO 80 HD2 -0.06 0.04 0.01 -0.04 3.68 3.63 2k0sA5 GLY 81 H 0.02 0.30 0.24 -0.55 8.43 8.44 2k0sA5 GLY 81 HA2 0.05 -0.03 0.12 -0.51 4.01 3.64 2k0sA5 GLY 81 HA3 -0.02 -0.01 -0.50 -0.51 4.01 2.98 2k0sA5 PHE 82 H 0.09 0.02 -0.43 -0.55 8.34 7.47 2k0sA5 PHE 82 HA -0.19 0.03 0.39 -0.75 4.62 4.09 2k0sA5 PHE 82 HB3 -0.40 -0.03 -0.09 -0.04 3.06 2.50 2k0sA5 PHE 82 HD2 -0.16 -0.16 0.13 -0.04 7.28 7.06 2k0sA5 PHE 82 HE2 -0.03 0.06 0.04 -0.04 7.38 7.41 2k0sA5 PHE 82 HZ 0.01 0.05 0.02 -0.04 7.32 7.36 2k0sA5 PHE 82 HB2 0.01 -0.05 0.13 -0.04 3.15 3.20 2k0sA5 ASN 83 H -0.01 0.16 0.14 -0.55 8.53 8.28 2k0sA5 ASN 83 HA -0.08 0.02 0.40 -0.75 4.76 4.34 2k0sA5 ASN 83 HB3 -0.03 -0.31 0.23 -0.04 2.79 2.64 2k0sA5 ASN 83 HD21 -0.19 0.11 -0.03 -0.04 7.03 6.88 2k0sA5 ASN 83 HD22 0.01 0.07 -0.13 -0.04 7.74 7.65 2k0sA5 ASN 83 HB2 -0.06 0.11 0.04 -0.04 2.88 2.93 2k0sA5 MET 84 H 0.06 0.74 0.34 -0.55 8.47 9.07 2k0sA5 MET 84 HA 0.37 0.12 0.62 -0.75 4.52 4.88 2k0sA5 MET 84 HB3 0.23 0.24 0.07 -0.04 2.03 2.53 2k0sA5 MET 84 HG3 0.30 0.03 -0.04 -0.04 2.56 2.81 2k0sA5 MET 84 HE3 0.09 0.03 -0.08 -0.04 2.10 2.10 2k0sA5 MET 84 HB2 0.37 -0.21 0.14 -0.04 2.15 2.41 2k0sA5 MET 84 HG2 0.09 -0.04 -0.25 -0.04 2.63 2.38 2k0sA5 ASP 85 H -0.08 0.05 -0.28 -0.55 8.40 7.55 2k0sA5 ASP 85 HA -0.01 0.09 0.25 -0.75 4.63 4.21 2k0sA5 ASP 85 HB3 0.01 -0.23 -0.01 -0.04 2.70 2.43 2k0sA5 ASP 85 HB2 -0.10 0.08 -0.50 -0.04 2.71 2.15 2k0sA5 ALA 86 H -0.20 0.30 0.02 -0.55 8.40 7.97 2k0sA5 ALA 86 HA -0.63 0.04 0.29 -0.75 4.34 3.30 2k0sA5 ALA 86 HB3 -0.87 0.05 0.02 -0.04 1.41 0.57 2k0sA5 PHE 87 H -0.05 0.05 -0.61 -0.55 8.34 7.18 2k0sA5 PHE 87 HA 0.01 0.10 0.27 -0.75 4.62 4.24 2k0sA5 PHE 87 HB3 0.01 0.10 -0.16 -0.04 3.06 2.98 2k0sA5 PHE 87 HD2 0.05 -0.01 -0.06 -0.04 7.28 7.22 2k0sA5 PHE 87 HE2 0.16 0.04 -0.07 -0.04 7.38 7.46 2k0sA5 PHE 87 HZ 0.13 0.03 -0.07 -0.04 7.32 7.37 2k0sA5 PHE 87 HB2 -0.05 -0.04 -0.02 -0.04 3.15 3.00 2k0sA5 THR 88 H 0.09 0.25 -0.20 -0.55 8.28 7.86 2k0sA5 THR 88 HA 0.12 0.10 0.30 -0.75 4.39 4.16 2k0sA5 THR 88 HB 0.04 0.00 0.03 -0.04 4.32 4.36 2k0sA5 THR 88 HG23 0.14 0.04 -0.24 -0.04 1.22 1.12 2k0sA5 HIS 89 H 0.11 0.18 -0.69 -0.55 8.41 7.46 2k0sA5 HIS 89 HA 0.06 -0.01 0.27 -0.75 4.63 4.19 2k0sA5 HIS 89 HB3 0.17 -0.07 -0.24 -0.04 3.20 3.02 2k0sA5 HIS 89 HD2 0.07 0.12 -0.43 -0.04 6.97 6.69 2k0sA5 HIS 89 HE1 0.02 0.19 -0.19 -0.04 7.75 7.72 2k0sA5 HIS 89 HB2 0.06 0.27 0.08 -0.04 3.26 3.64 2k0sA5 SER 90 H 0.34 0.46 -0.05 -0.55 8.46 8.67 2k0sA5 SER 90 HA 0.09 0.06 0.29 -0.75 4.49 4.18 2k0sA5 SER 90 HB3 0.38 0.02 0.00 -0.04 3.93 4.29 2k0sA5 SER 90 HB2 0.04 -0.08 -0.01 -0.04 3.95 3.86 2k0sA5 LEU 91 H 0.19 0.27 -0.53 -0.55 8.37 7.75 2k0sA5 LEU 91 HA 0.14 0.08 0.46 -0.75 4.35 4.27 2k0sA5 LEU 91 HB3 0.15 -0.18 0.03 -0.04 1.64 1.60 2k0sA5 LEU 91 HG 0.09 0.00 -0.21 -0.04 1.64 1.48 2k0sA5 LEU 91 HD13 0.09 0.01 -0.04 -0.04 0.93 0.95 2k0sA5 LEU 91 HD23 0.09 0.03 -0.17 -0.04 0.89 0.80 2k0sA5 LEU 91 HB2 0.22 -0.05 -0.08 -0.04 1.64 1.70 2k0sA5 LYS 92 H 0.12 0.44 -0.05 -0.55 8.42 8.37 2k0sA5 LYS 92 HA 0.07 0.02 0.36 -0.75 4.32 4.01 2k0sA5 LYS 92 HB3 0.08 -0.07 0.26 -0.04 1.79 2.02 2k0sA5 LYS 92 HG3 0.05 0.08 -0.16 -0.04 1.46 1.39 2k0sA5 LYS 92 HD3 0.04 -0.05 0.01 -0.04 1.68 1.64 2k0sA5 LYS 92 HE3 0.03 0.04 -0.00 -0.04 2.99 3.01 2k0sA5 LYS 92 HB2 0.08 -0.02 0.17 -0.04 1.87 2.06 2k0sA5 LYS 92 HG2 0.04 -0.17 0.03 -0.04 1.46 1.32 2k0sA5 LYS 92 HD2 0.05 0.02 0.03 -0.04 1.69 1.75 2k0sA5 LYS 92 HE2 0.04 0.03 -0.03 -0.04 2.99 2.98 2k0sA5 GLN 93 H 0.07 -0.01 -0.00 -0.55 8.47 7.98 2k0sA5 GLN 93 HA 0.08 0.32 0.85 -0.75 4.36 4.85 2k0sA5 GLN 93 HB3 0.07 0.03 0.02 -0.04 2.02 2.11 2k0sA5 GLN 93 HG3 0.04 -0.05 -0.23 -0.04 2.39 2.10 2k0sA5 GLN 93 HE21 0.03 0.07 -0.01 -0.04 6.97 7.02 2k0sA5 GLN 93 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.63 2k0sA5 GLN 93 HB2 0.06 -0.21 0.15 -0.04 2.15 2.11 2k0sA5 GLN 93 HG2 0.05 0.19 -0.03 -0.04 2.40 2.57 2k0sA5 HIS 94 H 0.09 -0.03 0.18 -0.55 8.41 8.10 2k0sA5 HIS 94 HA 0.04 0.20 0.48 -0.75 4.63 4.60 2k0sA5 HIS 94 HB3 0.00 -0.04 0.01 -0.04 3.20 3.13 2k0sA5 HIS 94 HD2 -0.01 -0.06 0.07 -0.04 6.97 6.93 2k0sA5 HIS 94 HE1 0.10 0.03 -0.01 -0.04 7.75 7.83 2k0sA5 HIS 94 HB2 0.03 0.15 -0.30 -0.04 3.26 3.10 2k0sA5 LYS 95 H -0.01 0.17 0.19 -0.55 8.42 8.21 2k0sA5 LYS 95 HA -0.14 0.10 0.37 -0.75 4.32 3.90 2k0sA5 LYS 95 HB3 -0.26 0.03 0.05 -0.04 1.79 1.56 2k0sA5 LYS 95 HG3 -1.41 -0.04 -0.24 -0.04 1.46 -0.28 2k0sA5 LYS 95 HD3 -0.21 0.10 0.06 -0.04 1.68 1.58 2k0sA5 LYS 95 HE3 -0.07 -0.14 0.10 -0.04 2.99 2.84 2k0sA5 LYS 95 HB2 -0.13 0.03 0.12 -0.04 1.87 1.85 2k0sA5 LYS 95 HG2 -0.35 0.06 -0.10 -0.04 1.46 1.03 2k0sA5 LYS 95 HD2 -0.17 -0.15 -0.03 -0.04 1.69 1.30 2k0sA5 LYS 95 HE2 -0.08 0.06 0.03 -0.04 2.99 2.96 2k0sA5 ASP 96 H -0.11 0.12 -1.01 -0.55 8.40 6.85 2k0sA5 ASP 96 HA 0.30 -0.07 0.07 -0.75 4.63 4.18 2k0sA5 ASP 96 HB3 0.11 -0.09 -0.28 -0.04 2.70 2.41 2k0sA5 ASP 96 HB2 -0.10 -0.00 -0.36 -0.04 2.71 2.21 2k0sA5 GLU 97 H -0.17 0.41 -0.52 -0.55 8.60 7.77 2k0sA5 GLU 97 HA -0.11 0.03 0.42 -0.75 4.29 3.88 2k0sA5 GLU 97 HB3 0.05 0.02 0.11 -0.04 1.99 2.13 2k0sA5 GLU 97 HG3 -0.07 -0.12 0.08 -0.04 2.34 2.19 2k0sA5 GLU 97 HB2 -0.03 -0.04 0.01 -0.04 2.09 1.99 2k0sA5 GLU 97 HG2 0.09 0.06 0.05 -0.04 2.34 2.50 2k0sA5 VAL 98 H -0.09 0.25 -0.05 -0.55 8.24 7.80 2k0sA5 VAL 98 HA 0.03 -0.08 0.38 -0.75 4.13 3.70 2k0sA5 VAL 98 HB -0.02 0.36 -0.09 -0.04 2.12 2.34 2k0sA5 VAL 98 HG13 -0.02 -0.04 -0.12 -0.04 0.97 0.76 2k0sA5 VAL 98 HG23 0.07 -0.03 -0.08 -0.04 0.95 0.87 2k0sA5 SER 99 H 0.04 0.13 0.07 -0.55 8.46 8.16 2k0sA5 SER 99 HA -0.05 0.14 0.95 -0.75 4.49 4.77 2k0sA5 SER 99 HB3 0.10 -0.06 0.17 -0.04 3.93 4.10 2k0sA5 SER 99 HB2 0.01 0.08 0.03 -0.04 3.95 4.03 2k0sA5 GLY 100 H -0.03 0.26 0.01 -0.55 8.43 8.13 2k0sA5 GLY 100 HA2 -0.04 0.23 0.76 -0.51 4.01 4.45 2k0sA5 GLY 100 HA3 -0.02 0.11 0.32 -0.51 4.01 3.91 2k0sA5 ASP 101 H -0.03 0.16 0.16 -0.55 8.40 8.15 2k0sA5 ASP 101 HA -0.03 0.16 0.48 -0.75 4.63 4.48 2k0sA5 ASP 101 HB3 -0.02 0.10 0.07 -0.04 2.70 2.81 2k0sA5 ASP 101 HB2 -0.02 -0.01 0.13 -0.04 2.71 2.77 2k0sA5 ILE 102 H -0.03 0.08 -0.04 -0.55 8.25 7.72 2k0sA5 ILE 102 HA -0.02 0.16 0.42 -0.75 4.18 3.98 2k0sA5 ILE 102 HB -0.02 0.06 0.12 -0.04 1.89 2.01 2k0sA5 ILE 102 HG13 -0.00 -0.19 0.10 -0.04 1.21 1.08 2k0sA5 ILE 102 HG23 -0.03 -0.05 -0.02 -0.04 0.93 0.79 2k0sA5 ILE 102 HD13 0.00 0.08 0.09 -0.04 0.88 1.01 2k0sA5 ILE 102 HG12 0.02 0.07 -0.04 -0.04 1.49 1.50 2k0sA5 LEU 103 H -0.06 0.03 -0.73 -0.55 8.37 7.06 2k0sA5 LEU 103 HA -0.14 -0.17 0.25 -0.75 4.35 3.54 2k0sA5 LEU 103 HB3 -0.13 0.19 0.08 -0.04 1.64 1.74 2k0sA5 LEU 103 HG -0.34 0.01 0.02 -0.04 1.64 1.29 2k0sA5 LEU 103 HD13 -0.23 0.01 -0.14 -0.04 0.93 0.53 2k0sA5 LEU 103 HD23 -1.10 -0.04 -0.11 -0.04 0.89 -0.40 2k0sA5 LEU 103 HB2 -0.14 0.12 -0.00 -0.04 1.64 1.58 2k0sA5 ASP 104 H -0.10 0.44 -0.08 -0.55 8.40 8.11 2k0sA5 ASP 104 HA -0.12 0.06 0.45 -0.75 4.63 4.26 2k0sA5 ASP 104 HB3 -0.04 0.05 -0.04 -0.04 2.70 2.63 2k0sA5 ASP 104 HB2 -0.07 0.08 0.17 -0.04 2.71 2.85 2k0sA5 MET 105 H -0.04 0.58 -0.12 -0.55 8.47 8.34 2k0sA5 MET 105 HA -0.01 0.04 0.41 -0.75 4.52 4.20 2k0sA5 MET 105 HB3 -0.01 0.01 -0.00 -0.04 2.03 1.99 2k0sA5 MET 105 HG3 -0.02 0.03 0.07 -0.04 2.56 2.60 2k0sA5 MET 105 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 2k0sA5 MET 105 HB2 -0.02 -0.07 0.20 -0.04 2.15 2.22 2k0sA5 MET 105 HG2 -0.01 -0.00 0.04 -0.04 2.63 2.61 2k0sA5 LEU 106 H -0.02 0.57 -0.08 -0.55 8.37 8.29 2k0sA5 LEU 106 HA 0.03 0.10 0.72 -0.75 4.35 4.45 2k0sA5 LEU 106 HB3 0.03 0.27 0.20 -0.04 1.64 2.10 2k0sA5 LEU 106 HG 0.00 0.19 0.30 -0.04 1.64 2.08 2k0sA5 LEU 106 HD13 -0.00 0.03 0.08 -0.04 0.93 1.00 2k0sA5 LEU 106 HD23 -0.00 0.02 0.05 -0.04 0.89 0.92 2k0sA5 LEU 106 HB2 0.00 0.02 0.41 -0.04 1.64 2.02 2k0sA5 LEU 107 H -0.04 0.55 0.11 -0.55 8.37 8.44 2k0sA5 LEU 107 HA 0.14 -0.13 0.12 -0.75 4.35 3.73 2k0sA5 LEU 107 HB3 -0.13 0.04 0.17 -0.04 1.64 1.67 2k0sA5 LEU 107 HG -0.21 -0.06 -0.05 -0.04 1.64 1.28 2k0sA5 LEU 107 HD13 0.03 0.03 -0.28 -0.04 0.93 0.66 2k0sA5 LEU 107 HD23 0.39 -0.03 0.02 -0.04 0.89 1.22 2k0sA5 LEU 107 HB2 -0.33 -0.13 0.15 -0.04 1.64 1.29 2k0sA5 THR 108 H 0.03 0.33 -0.72 -0.55 8.28 7.37 2k0sA5 THR 108 HA 0.08 -0.05 0.30 -0.75 4.39 3.96 2k0sA5 THR 108 HB 0.04 0.16 0.12 -0.04 4.32 4.59 2k0sA5 THR 108 HG23 0.08 -0.04 -0.00 -0.04 1.22 1.23 2k0sA5 PHE 109 H 0.18 0.42 -0.29 -0.55 8.34 8.10 2k0sA5 PHE 109 HA 0.03 0.16 0.93 -0.75 4.62 4.99 2k0sA5 PHE 109 HB3 0.01 -0.02 0.06 -0.04 3.06 3.07 2k0sA5 PHE 109 HD2 0.01 0.07 -0.01 -0.04 7.28 7.32 2k0sA5 PHE 109 HE2 0.01 -0.02 0.02 -0.04 7.38 7.36 2k0sA5 PHE 109 HZ 0.01 -0.03 0.02 -0.04 7.32 7.29 2k0sA5 PHE 109 HB2 0.01 -0.02 -0.03 -0.04 3.15 3.07 2k0sA5 THR 110 H 0.17 0.24 0.20 -0.55 8.28 8.34 2k0sA5 THR 110 HA 0.03 0.09 0.83 -0.75 4.39 4.59 2k0sA5 THR 110 HB 0.05 0.02 0.24 -0.04 4.32 4.59 2k0sA5 THR 110 HG23 -0.09 -0.03 -0.12 -0.04 1.22 0.94 2k0sA5 ASP 111 H 0.08 0.27 0.15 -0.55 8.40 8.35 2k0sA5 ASP 111 HA 0.31 0.13 0.82 -0.75 4.63 5.14 2k0sA5 ASP 111 HB3 0.28 0.28 -0.01 -0.04 2.70 3.21 2k0sA5 ASP 111 HB2 0.63 -0.10 0.11 -0.04 2.71 3.30 2k0sA5 PHE 112 H 0.71 0.19 0.08 -0.55 8.34 8.77 2k0sA5 PHE 112 HA 0.13 0.05 0.35 -0.75 4.62 4.40 2k0sA5 PHE 112 HB3 0.13 0.07 -0.26 -0.04 3.06 2.96 2k0sA5 PHE 112 HD2 -0.14 -0.01 -0.07 -0.04 7.28 7.01 2k0sA5 PHE 112 HE2 -0.64 0.13 -0.02 -0.04 7.38 6.81 2k0sA5 PHE 112 HZ -0.46 0.06 -0.02 -0.04 7.32 6.86 2k0sA5 PHE 112 HB2 0.07 -0.03 -0.06 -0.04 3.15 3.08 2k0sA5 MET 113 H 0.03 0.02 -0.67 -0.55 8.47 7.30 2k0sA5 MET 113 HA -0.68 0.08 0.26 -0.75 4.52 3.43 2k0sA5 MET 113 HB3 -0.06 0.02 0.02 -0.04 2.03 1.97 2k0sA5 MET 113 HG3 -0.20 0.00 0.03 -0.04 2.56 2.35 2k0sA5 MET 113 HE3 -0.05 0.01 -0.01 -0.04 2.10 2.01 2k0sA5 MET 113 HB2 -0.11 -0.01 0.05 -0.04 2.15 2.04 2k0sA5 MET 113 HG2 -0.09 0.03 -0.13 -0.04 2.63 2.40 2k0sA5 ALA 114 H 0.02 0.27 -0.25 -0.55 8.40 7.90 2k0sA5 ALA 114 HA 0.01 0.13 0.58 -0.75 4.34 4.31 2k0sA5 ALA 114 HB3 0.11 0.03 0.08 -0.04 1.41 1.59 2k0sA5 PHE 115 H 0.35 0.14 0.00 -0.55 8.34 8.28 2k0sA5 PHE 115 HA 0.33 0.07 0.44 -0.75 4.62 4.71 2k0sA5 PHE 115 HB3 0.20 0.03 0.05 -0.04 3.06 3.29 2k0sA5 PHE 115 HD2 0.00 -0.08 -0.01 -0.04 7.28 7.15 2k0sA5 PHE 115 HE2 0.06 0.06 0.16 -0.04 7.38 7.62 2k0sA5 PHE 115 HZ 0.16 0.06 0.03 -0.04 7.32 7.53 2k0sA5 PHE 115 HB2 0.17 -0.03 0.16 -0.04 3.15 3.41 2k0sA5 LYS 116 H 0.28 0.26 0.17 -0.55 8.42 8.56 2k0sA5 LYS 116 HA 0.23 0.02 0.45 -0.75 4.32 4.26 2k0sA5 LYS 116 HB3 -0.04 -0.04 0.00 -0.04 1.79 1.67 2k0sA5 LYS 116 HG3 -0.11 0.08 -0.11 -0.04 1.46 1.28 2k0sA5 LYS 116 HD3 -0.45 0.13 -0.15 -0.04 1.68 1.16 2k0sA5 LYS 116 HE3 -0.18 -0.03 -0.22 -0.04 2.99 2.52 2k0sA5 LYS 116 HB2 0.30 0.06 0.14 -0.04 1.87 2.33 2k0sA5 LYS 116 HG2 -0.08 -0.04 -0.56 -0.04 1.46 0.74 2k0sA5 LYS 116 HD2 -1.52 -0.14 -0.29 -0.04 1.69 -0.30 2k0sA5 LYS 116 HE2 -0.29 0.11 0.03 -0.04 2.99 2.81 2k0sA5 GLU 117 H -0.05 0.31 -0.63 -0.55 8.60 7.69 2k0sA5 GLU 117 HA -0.09 -0.02 0.34 -0.75 4.29 3.77 2k0sA5 GLU 117 HB3 -0.03 0.22 0.29 -0.04 1.99 2.43 2k0sA5 GLU 117 HG3 -0.05 -0.02 -0.17 -0.04 2.34 2.06 2k0sA5 GLU 117 HB2 -0.10 0.08 0.23 -0.04 2.09 2.26 2k0sA5 GLU 117 HG2 -0.05 -0.05 0.04 -0.04 2.34 2.24 2k0sA5 MET 118 H -0.00 0.45 -0.02 -0.55 8.47 8.35 2k0sA5 MET 118 HA -0.08 0.08 0.61 -0.75 4.52 4.37 2k0sA5 MET 118 HB3 -0.10 -0.04 0.03 -0.04 2.03 1.87 2k0sA5 MET 118 HG3 -0.06 -0.01 0.00 -0.04 2.56 2.45 2k0sA5 MET 118 HE3 -0.05 -0.02 0.00 -0.04 2.10 1.99 2k0sA5 MET 118 HB2 -0.20 0.05 0.21 -0.04 2.15 2.16 2k0sA5 MET 118 HG2 -0.06 -0.02 0.03 -0.04 2.63 2.54 2k0sA5 PHE 119 H 0.03 0.70 0.17 -0.55 8.34 8.69 2k0sA5 PHE 119 HA 0.05 -0.02 0.39 -0.75 4.62 4.29 2k0sA5 PHE 119 HB3 0.04 -0.04 -0.00 -0.04 3.06 3.02 2k0sA5 PHE 119 HD2 -0.18 -0.06 0.03 -0.04 7.28 7.03 2k0sA5 PHE 119 HE2 -1.34 0.00 -0.02 -0.04 7.38 5.97 2k0sA5 PHE 119 HZ -0.40 0.08 -0.11 -0.04 7.32 6.85 2k0sA5 PHE 119 HB2 0.03 0.12 -0.04 -0.04 3.15 3.22 2k0sA5 THR 120 H 0.20 0.38 0.07 -0.55 8.28 8.39 2k0sA5 THR 120 HA 0.13 -0.10 0.38 -0.75 4.39 4.05 2k0sA5 THR 120 HB 0.04 0.17 0.05 -0.04 4.32 4.54 2k0sA5 THR 120 HG23 0.06 -0.04 0.00 -0.04 1.22 1.20 2k0sA5 ASP 121 H 0.01 0.45 -0.38 -0.55 8.40 7.93 2k0sA5 ASP 121 HA -0.06 -0.06 0.40 -0.75 4.63 4.16 2k0sA5 ASP 121 HB3 -0.15 0.14 0.32 -0.04 2.70 2.97 2k0sA5 ASP 121 HB2 -0.11 0.08 0.25 -0.04 2.71 2.89 2k0sA5 TYR 122 H 0.07 0.58 -0.25 -0.55 8.29 8.14 2k0sA5 TYR 122 HA -0.01 0.05 0.56 -0.75 4.56 4.40 2k0sA5 TYR 122 HB3 -0.02 -0.06 -0.02 -0.04 2.98 2.83 2k0sA5 TYR 122 HD2 -0.09 0.04 -0.02 -0.04 7.15 7.04 2k0sA5 TYR 122 HE2 -0.08 -0.02 -0.02 -0.04 6.85 6.69 2k0sA5 TYR 122 HB2 -0.04 0.15 0.22 -0.04 3.06 3.35 2k0sA5 ARG 123 H 0.19 0.79 0.18 -0.55 8.46 9.07 2k0sA5 ARG 123 HA 0.13 -0.01 0.35 -0.75 4.34 4.06 2k0sA5 ARG 123 HB3 0.17 -0.07 -0.04 -0.04 1.80 1.82 2k0sA5 ARG 123 HG3 0.23 -0.02 -0.08 -0.04 1.67 1.76 2k0sA5 ARG 123 HD3 0.38 -0.02 -0.02 -0.04 3.22 3.51 2k0sA5 ARG 123 HB2 0.15 0.04 0.08 -0.04 1.90 2.13 2k0sA5 ARG 123 HG2 0.17 -0.00 0.07 -0.04 1.67 1.87 2k0sA5 ARG 123 HD2 0.25 -0.10 -0.03 -0.04 3.22 3.30 2k0sA5 ALA 124 H 0.08 0.81 -0.18 -0.55 8.40 8.56 2k0sA5 ALA 124 HA 0.04 0.02 0.48 -0.75 4.34 4.13 2k0sA5 ALA 124 HB3 0.02 0.01 0.11 -0.04 1.41 1.52 2k0sA5 GLU 125 H 0.01 0.52 0.01 -0.55 8.60 8.59 2k0sA5 GLU 125 HA 0.00 -0.22 0.43 -0.75 4.29 3.75 2k0sA5 GLU 125 HB3 -0.02 0.12 0.21 -0.04 1.99 2.25 2k0sA5 GLU 125 HG3 -0.04 -0.03 0.08 -0.04 2.34 2.31 2k0sA5 GLU 125 HB2 -0.05 0.08 0.27 -0.04 2.09 2.35 2k0sA5 GLU 125 HG2 -0.01 -0.08 0.15 -0.04 2.34 2.36 2k0sA5 LYS 126 H 0.06 0.39 -0.87 -0.55 8.42 7.44 2k0sA5 LYS 126 HA 0.05 0.01 0.45 -0.75 4.32 4.08 2k0sA5 LYS 126 HB3 0.08 0.21 0.14 -0.04 1.79 2.19 2k0sA5 LYS 126 HG3 0.05 -0.05 -0.10 -0.04 1.46 1.32 2k0sA5 LYS 126 HD3 0.07 -0.06 -0.05 -0.04 1.68 1.59 2k0sA5 LYS 126 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.86 2k0sA5 LYS 126 HB2 0.08 -0.07 0.03 -0.04 1.87 1.87 2k0sA5 LYS 126 HG2 0.05 0.02 -0.27 -0.04 1.46 1.22 2k0sA5 LYS 126 HD2 0.07 -0.01 -0.03 -0.04 1.69 1.67 2k0sA5 LYS 126 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 2k0sA5 GLU 127 H 0.04 0.44 0.06 -0.55 8.60 8.59 2k0sA5 GLU 127 HA 0.03 0.02 0.47 -0.75 4.29 4.05 2k0sA5 GLU 127 HB3 0.02 -0.03 0.03 -0.04 1.99 1.97 2k0sA5 GLU 127 HG3 0.02 0.01 -0.04 -0.04 2.34 2.29 2k0sA5 GLU 127 HB2 0.03 0.10 0.17 -0.04 2.09 2.35 2k0sA5 GLU 127 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.28 2k0sA5 GLY 128 H 0.02 0.16 -0.61 -0.55 8.43 7.46 2k0sA5 GLY 128 HA2 0.01 0.05 0.18 -0.51 4.01 3.74 2k0sA5 GLY 128 HA3 0.01 0.18 0.84 -0.51 4.01 4.54 2k0sA5 ARG 129 H 0.01 0.21 -0.10 -0.55 8.46 8.03 2k0sA5 ARG 129 HA 0.01 0.06 0.22 -0.75 4.34 3.87 2k0sA5 ARG 129 HB3 -0.01 -0.02 -0.02 -0.04 1.80 1.71 2k0sA5 ARG 129 HG3 -0.00 -0.02 -0.04 -0.04 1.67 1.57 2k0sA5 ARG 129 HD3 -0.01 0.05 -0.31 -0.04 3.22 2.91 2k0sA5 ARG 129 HB2 0.00 -0.06 -0.43 -0.04 1.90 1.37 2k0sA5 ARG 129 HG2 0.01 0.04 -0.02 -0.04 1.67 1.66 2k0sA5 ARG 129 HD2 -0.01 -0.01 -0.08 -0.04 3.22 3.07 2k0sA5 GLY 130 H -0.01 0.05 -0.25 -0.55 8.43 7.68 2k0sA5 GLY 130 HA2 -0.01 0.25 0.70 -0.51 4.01 4.45 2k0sA5 GLY 130 HA3 -0.01 -0.01 0.12 -0.51 4.01 3.60