============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. HIS 4 0.900 -7.127 75.377 86.288 -99.200 -91.000 PHE 12 1.000 -6.494 62.210 86.750 -99.200 -91.000 TYR 27 0.840 -22.474 56.047 77.946 -99.200 -91.000 PHE 32 1.000 -18.076 51.604 76.479 -99.200 -91.000 PHE 48 1.000 -16.345 59.632 86.693 -99.200 -91.000 TYR 52 0.840 -11.886 47.974 77.569 -99.200 -91.000 HIS 62 0.900 -11.693 68.124 75.692 -99.200 -91.000 TYR 72 0.840 -9.835 70.893 82.861 -99.200 -91.000 PHE 80 1.000 -2.857 65.189 88.777 -99.200 -91.000 HIS 97 0.900 -16.440 61.737 51.040 -99.200 -91.000 PHE 120 1.000 7.242 75.650 64.889 -99.200 -91.000 HIS 123 0.900 8.255 81.478 61.100 -99.200 -91.000 PHE 125 1.000 3.499 72.233 66.151 -99.200 -91.000 PHE 131 1.000 2.657 55.547 61.762 -99.200 -91.000 PHE 154 1.000 -10.508 75.295 60.790 -99.200 -91.000 PHE 159 1.000 -21.155 74.899 67.597 -99.200 -91.000 TYR 160 0.840 -23.540 79.239 67.666 -99.200 -91.000 PHE 167 1.000 -18.409 76.334 58.298 -99.200 -91.000 TYR 173 0.840 -6.903 73.675 50.092 -99.200 -91.000 TYR 186 0.840 -3.532 66.142 67.432 -99.200 -91.000 PHE 192 1.000 3.891 71.691 78.957 -99.200 -91.000 HIS 205 0.900 -22.864 67.500 56.039 -99.200 -91.000 HIS 209 0.900 -27.667 73.958 58.709 -99.200 -91.000 PHE 221 1.000 -21.784 60.978 69.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a69A1 ALA 1 HA 0.23 0.05 0.41 -0.75 4.34 4.27 1a69A1 ALA 1 HB3 0.07 -0.03 0.07 -0.04 1.41 1.47 1a69A1 THR 2 H 0.22 0.49 0.32 -0.55 8.28 8.76 1a69A1 THR 2 HA 0.05 0.28 0.94 -0.75 4.39 4.90 1a69A1 THR 2 HB 0.11 -0.02 0.16 -0.04 4.32 4.53 1a69A1 THR 2 HG23 0.14 0.04 -0.11 -0.04 1.22 1.25 1a69A1 PRO 3 HA -0.12 0.13 0.38 -0.51 4.44 4.33 1a69A1 PRO 3 HB2 -0.58 0.01 -0.04 -0.04 2.28 1.62 1a69A1 PRO 3 HB3 -0.19 0.03 0.10 -0.04 2.02 1.93 1a69A1 PRO 3 HG2 0.01 0.02 0.06 -0.04 2.03 2.09 1a69A1 PRO 3 HG3 -0.04 0.07 0.07 -0.04 2.03 2.09 1a69A1 PRO 3 HD2 0.05 0.08 0.22 -0.04 3.68 3.99 1a69A1 PRO 3 HD3 0.00 0.23 0.19 -0.04 3.65 4.03 1a69A1 HIS 4 H 0.08 0.03 -0.38 -0.55 8.41 7.59 1a69A1 HIS 4 HA 0.03 0.25 0.98 -0.75 4.63 5.13 1a69A1 HIS 4 HB2 -0.14 0.01 -0.11 -0.04 3.26 2.99 1a69A1 HIS 4 HB3 -0.07 0.00 0.04 -0.04 3.20 3.13 1a69A1 HIS 4 HD2 -0.08 -0.01 -0.06 -0.04 6.97 6.77 1a69A1 HIS 4 HE1 -0.08 0.02 -0.07 -0.04 7.75 7.58 1a69A1 ILE 5 H 0.13 0.17 -0.21 -0.55 8.25 7.78 1a69A1 ILE 5 HA 0.12 0.14 0.95 -0.75 4.18 4.63 1a69A1 ILE 5 HB 0.16 -0.02 0.03 -0.04 1.89 2.02 1a69A1 ILE 5 HG12 0.12 0.12 -0.16 -0.04 1.49 1.53 1a69A1 ILE 5 HG13 0.19 -0.18 -0.66 -0.04 1.21 0.52 1a69A1 ILE 5 HG23 -0.07 -0.00 -0.20 -0.04 0.93 0.62 1a69A1 ILE 5 HD13 -0.16 0.01 -0.17 -0.04 0.88 0.53 1a69A1 ASN 6 H 0.07 0.03 0.08 -0.55 8.53 8.17 1a69A1 ASN 6 HA 0.09 0.24 0.80 -0.75 4.76 5.14 1a69A1 ASN 6 HB2 0.03 0.08 0.13 -0.04 2.88 3.08 1a69A1 ASN 6 HB3 0.04 -0.02 0.05 -0.04 2.79 2.82 1a69A1 ASN 6 HD21 -0.01 -0.07 0.01 -0.04 7.03 6.92 1a69A1 ASN 6 HD22 0.01 0.08 0.02 -0.04 7.74 7.81 1a69A1 ALA 7 H 0.27 0.37 -0.17 -0.55 8.40 8.32 1a69A1 ALA 7 HA 0.10 0.17 0.80 -0.75 4.34 4.66 1a69A1 ALA 7 HB3 0.11 0.06 -0.02 -0.04 1.41 1.52 1a69A1 GLU 8 H 0.21 0.16 0.18 -0.55 8.60 8.60 1a69A1 GLU 8 HA 0.11 0.35 1.00 -0.75 4.29 4.99 1a69A1 GLU 8 HB2 0.07 -0.06 -0.02 -0.04 2.09 2.04 1a69A1 GLU 8 HB3 0.05 0.09 -0.05 -0.04 1.99 2.04 1a69A1 GLU 8 HG2 0.02 -0.05 0.00 -0.04 2.34 2.28 1a69A1 GLU 8 HG3 0.01 0.03 0.13 -0.04 2.34 2.47 1a69A1 MET 9 H -0.06 0.20 0.16 -0.55 8.47 8.22 1a69A1 MET 9 HA 0.04 0.05 0.46 -0.75 4.52 4.32 1a69A1 MET 9 HB2 -0.06 -0.03 0.21 -0.04 2.15 2.23 1a69A1 MET 9 HB3 -0.01 -0.01 0.03 -0.04 2.03 2.01 1a69A1 MET 9 HG2 -0.23 0.33 0.16 -0.04 2.63 2.85 1a69A1 MET 9 HG3 -0.09 -0.04 0.04 -0.04 2.56 2.43 1a69A1 MET 9 HE3 -0.03 -0.00 -0.25 -0.04 2.10 1.78 1a69A1 GLY 10 H 0.21 0.16 0.27 -0.55 8.43 8.51 1a69A1 GLY 10 HA2 0.09 0.05 0.35 -0.51 4.01 3.99 1a69A1 GLY 10 HA3 0.06 0.17 0.87 -0.51 4.01 4.61 1a69A1 ASP 11 H 0.17 0.67 0.12 -0.55 8.40 8.81 1a69A1 ASP 11 HA -0.04 0.09 0.47 -0.75 4.63 4.39 1a69A1 ASP 11 HB2 -0.03 -0.01 0.11 -0.04 2.71 2.74 1a69A1 ASP 11 HB3 -0.26 -0.03 0.09 -0.04 2.70 2.46 1a69A1 PHE 12 H 0.29 0.02 -0.15 -0.55 8.34 7.95 1a69A1 PHE 12 HA 0.02 0.12 0.85 -0.75 4.62 4.86 1a69A1 PHE 12 HB2 0.12 0.03 0.00 -0.04 3.15 3.27 1a69A1 PHE 12 HB3 0.03 0.13 -0.09 -0.04 3.06 3.08 1a69A1 PHE 12 HD2 -0.15 -0.01 -0.10 -0.04 7.28 6.98 1a69A1 PHE 12 HE2 -0.44 -0.04 -0.18 -0.04 7.38 6.68 1a69A1 PHE 12 HZ -0.26 -0.04 -0.19 -0.04 7.32 6.79 1a69A1 ALA 13 H 0.20 0.02 0.04 -0.55 8.40 8.11 1a69A1 ALA 13 HA 0.10 0.17 0.47 -0.75 4.34 4.32 1a69A1 ALA 13 HB3 0.08 0.03 -0.01 -0.04 1.41 1.47 1a69A1 ASP 14 H 0.07 0.15 0.16 -0.55 8.40 8.24 1a69A1 ASP 14 HA 0.08 0.27 0.53 -0.75 4.63 4.75 1a69A1 ASP 14 HB2 0.05 -0.02 0.18 -0.04 2.71 2.88 1a69A1 ASP 14 HB3 0.06 0.07 0.15 -0.04 2.70 2.93 1a69A1 VAL 15 H 0.07 0.12 -0.11 -0.55 8.24 7.76 1a69A1 VAL 15 HA 0.04 0.32 1.14 -0.75 4.13 4.87 1a69A1 VAL 15 HB 0.03 -0.01 0.03 -0.04 2.12 2.13 1a69A1 VAL 15 HG13 0.04 0.01 -0.05 -0.04 0.97 0.93 1a69A1 VAL 15 HG23 0.02 -0.02 -0.22 -0.04 0.95 0.69 1a69A1 VAL 16 H 0.03 0.68 0.33 -0.55 8.24 8.73 1a69A1 VAL 16 HA 0.06 0.24 1.09 -0.75 4.13 4.77 1a69A1 VAL 16 HB 0.00 -0.04 -0.02 -0.04 2.12 2.01 1a69A1 VAL 16 HG13 0.03 -0.00 -0.34 -0.04 0.97 0.62 1a69A1 VAL 16 HG23 0.03 -0.00 -0.35 -0.04 0.95 0.60 1a69A1 LEU 17 H 0.04 0.68 0.34 -0.55 8.37 8.89 1a69A1 LEU 17 HA 0.00 0.19 0.77 -0.75 4.35 4.56 1a69A1 LEU 17 HB2 -0.00 0.03 0.24 -0.04 1.64 1.87 1a69A1 LEU 17 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.53 1a69A1 LEU 17 HG -0.05 0.05 -0.05 -0.04 1.64 1.55 1a69A1 LEU 17 HD13 -0.11 -0.02 -0.09 -0.04 0.93 0.67 1a69A1 LEU 17 HD23 -0.03 -0.01 -0.23 -0.04 0.89 0.58 1a69A1 MET 18 H 0.03 0.63 0.30 -0.55 8.47 8.88 1a69A1 MET 18 HA -0.01 0.35 1.14 -0.75 4.52 5.24 1a69A1 MET 18 HB2 0.14 -0.16 -0.05 -0.04 2.15 2.04 1a69A1 MET 18 HB3 0.13 0.00 -0.10 -0.04 2.03 2.01 1a69A1 MET 18 HG2 -0.00 0.25 -0.12 -0.04 2.63 2.71 1a69A1 MET 18 HG3 0.02 -0.08 -0.69 -0.04 2.56 1.77 1a69A1 MET 18 HE3 0.00 0.02 -0.31 -0.04 2.10 1.77 1a69A1 PRO 19 HA -0.08 0.26 0.70 -0.51 4.44 4.81 1a69A1 PRO 19 HB2 -0.07 -0.16 0.03 -0.04 2.28 2.03 1a69A1 PRO 19 HB3 -0.01 0.22 0.12 -0.04 2.02 2.30 1a69A1 PRO 19 HG2 -0.03 0.00 -0.16 -0.04 2.03 1.81 1a69A1 PRO 19 HG3 0.00 0.10 -0.18 -0.04 2.03 1.91 1a69A1 PRO 19 HD2 -0.06 0.23 -0.15 -0.04 3.68 3.67 1a69A1 PRO 19 HD3 -0.02 0.16 -0.25 -0.04 3.65 3.50 1a69A1 GLY 20 H -0.15 0.13 0.19 -0.55 8.43 8.06 1a69A1 GLY 20 HA2 -0.78 0.09 0.53 -0.51 4.01 3.35 1a69A1 GLY 20 HA3 -0.12 0.02 0.29 -0.51 4.01 3.69 1a69A1 ASP 21 H -0.09 0.08 -0.01 -0.55 8.40 7.83 1a69A1 ASP 21 HA -0.05 0.24 0.75 -0.75 4.63 4.82 1a69A1 ASP 21 HB2 -0.04 0.04 0.07 -0.04 2.71 2.73 1a69A1 ASP 21 HB3 -0.04 0.03 0.16 -0.04 2.70 2.80 1a69A1 PRO 22 HA -0.02 0.14 0.48 -0.51 4.44 4.53 1a69A1 PRO 22 HB2 0.00 0.10 0.13 -0.04 2.28 2.48 1a69A1 PRO 22 HB3 -0.05 0.01 0.30 -0.04 2.02 2.24 1a69A1 PRO 22 HG2 -0.01 0.08 0.14 -0.04 2.03 2.19 1a69A1 PRO 22 HG3 -0.04 0.11 0.09 -0.04 2.03 2.15 1a69A1 PRO 22 HD2 -0.03 0.04 0.29 -0.04 3.68 3.94 1a69A1 PRO 22 HD3 -0.05 0.30 0.35 -0.04 3.65 4.21 1a69A1 LEU 23 H -0.00 0.12 -0.17 -0.55 8.37 7.77 1a69A1 LEU 23 HA 0.05 0.14 0.48 -0.75 4.35 4.26 1a69A1 LEU 23 HB2 -0.01 -0.06 0.08 -0.04 1.64 1.60 1a69A1 LEU 23 HB3 -0.01 0.08 -0.03 -0.04 1.64 1.64 1a69A1 LEU 23 HG 0.01 0.05 0.04 -0.04 1.64 1.70 1a69A1 LEU 23 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 1a69A1 LEU 23 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 1a69A1 ARG 24 H -0.00 0.14 -0.39 -0.55 8.46 7.66 1a69A1 ARG 24 HA 0.04 0.33 0.63 -0.75 4.34 4.58 1a69A1 ARG 24 HB2 -0.05 -0.09 0.15 -0.04 1.90 1.86 1a69A1 ARG 24 HB3 -0.01 0.03 0.10 -0.04 1.80 1.88 1a69A1 ARG 24 HG2 0.08 -0.05 -0.00 -0.04 1.67 1.66 1a69A1 ARG 24 HG3 -0.05 0.22 0.07 -0.04 1.67 1.87 1a69A1 ARG 24 HD2 0.03 -0.02 0.04 -0.04 3.22 3.23 1a69A1 ARG 24 HD3 0.04 0.01 -0.01 -0.04 3.22 3.21 1a69A1 ALA 25 H 0.06 0.24 -0.31 -0.55 8.40 7.83 1a69A1 ALA 25 HA 0.06 0.06 0.38 -0.75 4.34 4.09 1a69A1 ALA 25 HB3 0.15 0.06 -0.09 -0.04 1.41 1.49 1a69A1 LYS 26 H 0.12 0.29 -0.28 -0.55 8.42 8.00 1a69A1 LYS 26 HA -0.76 0.05 0.33 -0.75 4.32 3.18 1a69A1 LYS 26 HB2 0.23 0.02 0.09 -0.04 1.87 2.17 1a69A1 LYS 26 HB3 0.06 0.14 0.13 -0.04 1.79 2.08 1a69A1 LYS 26 HG2 -0.07 0.02 -0.22 -0.04 1.46 1.15 1a69A1 LYS 26 HG3 -0.09 -0.01 -0.00 -0.04 1.46 1.31 1a69A1 LYS 26 HD2 0.12 -0.03 0.00 -0.04 1.69 1.75 1a69A1 LYS 26 HD3 0.04 0.00 -0.03 -0.04 1.68 1.66 1a69A1 LYS 26 HE2 0.06 -0.00 -0.02 -0.04 2.99 2.98 1a69A1 LYS 26 HE3 0.05 0.02 -0.03 -0.04 2.99 2.99 1a69A1 TYR 27 H 0.11 0.34 -0.28 -0.55 8.29 7.91 1a69A1 TYR 27 HA -0.07 0.03 0.36 -0.75 4.56 4.13 1a69A1 TYR 27 HB2 -0.04 -0.00 0.15 -0.04 3.06 3.13 1a69A1 TYR 27 HB3 -0.02 0.10 0.24 -0.04 2.98 3.25 1a69A1 TYR 27 HD2 0.01 -0.01 -0.04 -0.04 7.15 7.07 1a69A1 TYR 27 HE2 0.09 -0.05 -0.10 -0.04 6.85 6.75 1a69A1 ILE 28 H 0.09 0.53 -0.22 -0.55 8.25 8.10 1a69A1 ILE 28 HA 0.07 0.02 0.35 -0.75 4.18 3.86 1a69A1 ILE 28 HB 0.01 0.07 0.13 -0.04 1.89 2.06 1a69A1 ILE 28 HG12 0.09 -0.05 -0.01 -0.04 1.49 1.47 1a69A1 ILE 28 HG13 0.18 0.28 0.09 -0.04 1.21 1.73 1a69A1 ILE 28 HG23 -0.04 -0.01 -0.21 -0.04 0.93 0.63 1a69A1 ILE 28 HD13 0.00 -0.03 -0.09 -0.04 0.88 0.72 1a69A1 ALA 29 H -0.19 0.61 -0.23 -0.55 8.40 8.04 1a69A1 ALA 29 HA -0.09 -0.04 0.35 -0.75 4.34 3.81 1a69A1 ALA 29 HB3 -0.53 0.01 -0.01 -0.04 1.41 0.84 1a69A1 GLU 30 H -0.28 0.51 -0.21 -0.55 8.60 8.08 1a69A1 GLU 30 HA -0.16 0.09 0.62 -0.75 4.29 4.09 1a69A1 GLU 30 HB2 -0.18 0.05 0.07 -0.04 2.09 1.99 1a69A1 GLU 30 HB3 -0.13 -0.05 0.05 -0.04 1.99 1.82 1a69A1 GLU 30 HG2 -0.15 -0.03 -0.02 -0.04 2.34 2.10 1a69A1 GLU 30 HG3 -0.30 0.08 0.01 -0.04 2.34 2.09 1a69A1 THR 31 H -0.30 0.38 -0.17 -0.55 8.28 7.64 1a69A1 THR 31 HA -0.31 0.17 0.96 -0.75 4.39 4.45 1a69A1 THR 31 HB -0.79 0.03 0.06 -0.04 4.32 3.58 1a69A1 THR 31 HG23 -0.72 -0.03 -0.03 -0.04 1.22 0.40 1a69A1 PHE 32 H -0.01 0.57 0.12 -0.55 8.34 8.47 1a69A1 PHE 32 HA 0.00 0.21 1.09 -0.75 4.62 5.17 1a69A1 PHE 32 HB2 -0.10 0.09 0.05 -0.04 3.15 3.15 1a69A1 PHE 32 HB3 -0.03 -0.07 -0.01 -0.04 3.06 2.91 1a69A1 PHE 32 HD2 -0.08 0.03 -0.00 -0.04 7.28 7.18 1a69A1 PHE 32 HE2 0.02 -0.02 -0.08 -0.04 7.38 7.26 1a69A1 PHE 32 HZ 0.05 -0.09 -0.03 -0.04 7.32 7.21 1a69A1 LEU 33 H 0.04 0.19 0.05 -0.55 8.37 8.10 1a69A1 LEU 33 HA 0.15 0.27 0.85 -0.75 4.35 4.86 1a69A1 LEU 33 HB2 -0.00 0.17 0.09 -0.04 1.64 1.86 1a69A1 LEU 33 HB3 0.05 -0.19 0.09 -0.04 1.64 1.54 1a69A1 LEU 33 HG 0.05 0.00 -0.16 -0.04 1.64 1.48 1a69A1 LEU 33 HD13 0.13 0.01 -0.39 -0.04 0.93 0.64 1a69A1 LEU 33 HD23 0.04 0.00 -0.19 -0.04 0.89 0.69 1a69A1 GLU 34 H 0.05 0.30 0.37 -0.55 8.60 8.78 1a69A1 GLU 34 HA -0.01 0.19 0.96 -0.75 4.29 4.67 1a69A1 GLU 34 HB2 0.01 -0.01 0.14 -0.04 2.09 2.19 1a69A1 GLU 34 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.92 1a69A1 GLU 34 HG2 -0.00 0.10 -0.18 -0.04 2.34 2.21 1a69A1 GLU 34 HG3 -0.02 -0.08 -0.02 -0.04 2.34 2.17 1a69A1 ASP 35 H -0.01 0.17 0.15 -0.55 8.40 8.16 1a69A1 ASP 35 HA -0.00 0.03 0.36 -0.75 4.63 4.26 1a69A1 ASP 35 HB2 0.01 0.13 0.05 -0.04 2.71 2.86 1a69A1 ASP 35 HB3 0.00 0.01 0.17 -0.04 2.70 2.85 1a69A1 ALA 36 H -0.01 0.07 -0.21 -0.55 8.40 7.70 1a69A1 ALA 36 HA 0.03 0.31 0.59 -0.75 4.34 4.52 1a69A1 ALA 36 HB3 -0.01 -0.03 -0.15 -0.04 1.41 1.18 1a69A1 ARG 37 H 0.07 0.51 0.31 -0.55 8.46 8.80 1a69A1 ARG 37 HA 0.09 0.11 0.95 -0.75 4.34 4.73 1a69A1 ARG 37 HB2 0.01 -0.02 0.07 -0.04 1.90 1.91 1a69A1 ARG 37 HB3 0.02 0.07 -0.08 -0.04 1.80 1.76 1a69A1 ARG 37 HG2 -0.01 0.15 0.15 -0.04 1.67 1.92 1a69A1 ARG 37 HG3 -0.04 -0.10 -0.13 -0.04 1.67 1.36 1a69A1 ARG 37 HD2 -0.03 0.01 -0.07 -0.04 3.22 3.09 1a69A1 ARG 37 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1a69A1 GLU 38 H 0.08 0.13 0.15 -0.55 8.60 8.41 1a69A1 GLU 38 HA -0.37 0.10 0.63 -0.75 4.29 3.90 1a69A1 GLU 38 HB2 0.03 -0.02 0.16 -0.04 2.09 2.22 1a69A1 GLU 38 HB3 -0.10 0.01 0.11 -0.04 1.99 1.97 1a69A1 GLU 38 HG2 -0.48 0.04 0.08 -0.04 2.34 1.94 1a69A1 GLU 38 HG3 -0.68 -0.03 0.03 -0.04 2.34 1.61 1a69A1 VAL 39 H -0.34 0.79 0.53 -0.55 8.24 8.68 1a69A1 VAL 39 HA -0.17 0.21 0.98 -0.75 4.13 4.40 1a69A1 VAL 39 HB -0.47 -0.09 0.07 -0.04 2.12 1.59 1a69A1 VAL 39 HG13 -0.24 0.11 -0.06 -0.04 0.97 0.74 1a69A1 VAL 39 HG23 -0.66 -0.00 -0.31 -0.04 0.95 -0.06 1a69A1 ASN 40 H -0.27 0.26 0.20 -0.55 8.53 8.17 1a69A1 ASN 40 HA -0.07 0.12 0.54 -0.75 4.76 4.61 1a69A1 ASN 40 HB2 0.01 0.15 -0.17 -0.04 2.88 2.83 1a69A1 ASN 40 HB3 -0.03 0.01 -0.05 -0.04 2.79 2.68 1a69A1 ASN 40 HD21 0.05 0.07 0.00 -0.04 7.03 7.11 1a69A1 ASN 40 HD22 -0.05 0.38 -0.09 -0.04 7.74 7.94 1a69A1 ASN 41 H -0.03 -0.01 0.17 -0.55 8.53 8.11 1a69A1 ASN 41 HA -0.08 0.17 0.50 -0.75 4.76 4.61 1a69A1 ASN 41 HB2 -0.04 -0.04 0.07 -0.04 2.88 2.84 1a69A1 ASN 41 HB3 -0.08 0.08 -0.15 -0.04 2.79 2.60 1a69A1 ASN 41 HD21 -0.02 0.04 -0.07 -0.04 7.03 6.94 1a69A1 ASN 41 HD22 -0.02 -0.00 -0.06 -0.04 7.74 7.62 1a69A1 VAL 42 H 0.01 -0.05 0.13 -0.55 8.24 7.79 1a69A1 VAL 42 HA 0.02 0.04 0.39 -0.75 4.13 3.83 1a69A1 VAL 42 HB 0.09 0.17 0.05 -0.04 2.12 2.38 1a69A1 VAL 42 HG13 0.06 0.02 -0.12 -0.04 0.97 0.88 1a69A1 VAL 42 HG23 0.03 -0.00 -0.03 -0.04 0.95 0.91 1a69A1 ARG 43 H 0.04 0.15 0.20 -0.55 8.46 8.30 1a69A1 ARG 43 HA 0.04 0.02 0.37 -0.75 4.34 4.02 1a69A1 ARG 43 HB2 0.15 0.18 -0.13 -0.04 1.90 2.06 1a69A1 ARG 43 HB3 0.10 -0.03 0.18 -0.04 1.80 2.01 1a69A1 ARG 43 HG2 0.07 -0.00 0.06 -0.04 1.67 1.76 1a69A1 ARG 43 HG3 0.09 -0.04 -0.07 -0.04 1.67 1.61 1a69A1 ARG 43 HD2 0.22 0.05 -0.05 -0.04 3.22 3.41 1a69A1 ARG 43 HD3 0.14 -0.03 -0.00 -0.04 3.22 3.28 1a69A1 GLY 44 H 0.01 0.59 -0.63 -0.55 8.43 7.85 1a69A1 GLY 44 HA2 -0.01 0.03 0.27 -0.51 4.01 3.79 1a69A1 GLY 44 HA3 0.01 0.04 0.51 -0.51 4.01 4.06 1a69A1 MET 45 H 0.01 0.58 -0.48 -0.55 8.47 8.03 1a69A1 MET 45 HA -0.09 -0.04 0.52 -0.75 4.52 4.16 1a69A1 MET 45 HB2 -0.01 -0.00 -0.04 -0.04 2.15 2.06 1a69A1 MET 45 HB3 -0.12 0.04 0.09 -0.04 2.03 2.00 1a69A1 MET 45 HG2 -1.01 -0.01 -0.16 -0.04 2.63 1.41 1a69A1 MET 45 HG3 -0.47 0.13 -0.12 -0.04 2.56 2.07 1a69A1 MET 45 HE3 0.01 0.01 -0.13 -0.04 2.10 1.94 1a69A1 LEU 46 H -0.06 0.32 0.13 -0.55 8.37 8.21 1a69A1 LEU 46 HA -0.22 0.27 0.46 -0.75 4.35 4.10 1a69A1 LEU 46 HB2 0.07 -0.04 0.15 -0.04 1.64 1.78 1a69A1 LEU 46 HB3 -0.23 0.01 -0.01 -0.04 1.64 1.37 1a69A1 LEU 46 HG -0.01 0.15 0.06 -0.04 1.64 1.79 1a69A1 LEU 46 HD13 0.16 -0.02 -0.03 -0.04 0.93 1.00 1a69A1 LEU 46 HD23 -0.12 0.02 0.04 -0.04 0.89 0.79 1a69A1 GLY 47 H -0.47 0.38 0.37 -0.55 8.43 8.17 1a69A1 GLY 47 HA2 -0.04 0.29 1.11 -0.51 4.01 4.85 1a69A1 GLY 47 HA3 -0.07 0.01 0.36 -0.51 4.01 3.80 1a69A1 PHE 48 H 0.17 0.88 0.47 -0.55 8.34 9.30 1a69A1 PHE 48 HA -0.09 0.23 1.21 -0.75 4.62 5.22 1a69A1 PHE 48 HB2 -0.02 -0.02 -0.02 -0.04 3.15 3.05 1a69A1 PHE 48 HB3 -0.03 -0.01 -0.08 -0.04 3.06 2.90 1a69A1 PHE 48 HD2 -0.02 0.05 -0.31 -0.04 7.28 6.96 1a69A1 PHE 48 HE2 -0.01 -0.01 -0.20 -0.04 7.38 7.12 1a69A1 PHE 48 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.20 1a69A1 THR 49 H 0.08 0.47 0.34 -0.55 8.28 8.62 1a69A1 THR 49 HA 0.04 0.16 1.10 -0.75 4.39 4.94 1a69A1 THR 49 HB -0.08 0.01 0.21 -0.04 4.32 4.41 1a69A1 THR 49 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 1a69A1 GLY 50 H 0.05 0.67 0.33 -0.55 8.43 8.94 1a69A1 GLY 50 HA2 0.03 0.35 0.77 -0.51 4.01 4.65 1a69A1 GLY 50 HA3 0.04 -0.11 0.29 -0.51 4.01 3.72 1a69A1 THR 51 H 0.05 0.16 0.29 -0.55 8.28 8.23 1a69A1 THR 51 HA 0.07 0.33 0.95 -0.75 4.39 4.99 1a69A1 THR 51 HB 0.03 0.12 -0.04 -0.04 4.32 4.39 1a69A1 THR 51 HG23 0.01 -0.07 -0.28 -0.04 1.22 0.84 1a69A1 TYR 52 H 0.13 1.00 0.20 -0.55 8.29 9.08 1a69A1 TYR 52 HA 0.03 0.19 0.97 -0.75 4.56 5.00 1a69A1 TYR 52 HB2 0.03 0.01 -0.14 -0.04 3.06 2.92 1a69A1 TYR 52 HB3 0.02 0.02 0.06 -0.04 2.98 3.04 1a69A1 TYR 52 HD2 0.05 0.15 -0.06 -0.04 7.15 7.26 1a69A1 TYR 52 HE2 0.09 0.02 -0.10 -0.04 6.85 6.82 1a69A1 LYS 53 H -0.32 0.23 0.09 -0.55 8.42 7.87 1a69A1 LYS 53 HA -0.20 0.05 0.32 -0.75 4.32 3.73 1a69A1 LYS 53 HB2 -0.26 0.12 -0.10 -0.04 1.87 1.59 1a69A1 LYS 53 HB3 -0.15 0.02 0.21 -0.04 1.79 1.83 1a69A1 LYS 53 HG2 -0.33 0.01 0.06 -0.04 1.46 1.16 1a69A1 LYS 53 HG3 -1.14 -0.02 -0.06 -0.04 1.46 0.20 1a69A1 LYS 53 HD2 -0.15 0.01 -0.04 -0.04 1.69 1.47 1a69A1 LYS 53 HD3 -0.12 0.00 0.01 -0.04 1.68 1.53 1a69A1 LYS 53 HE2 -0.12 -0.00 -0.00 -0.04 2.99 2.82 1a69A1 LYS 53 HE3 -0.19 0.01 -0.02 -0.04 2.99 2.74 1a69A1 GLY 54 H -0.05 0.05 -0.36 -0.55 8.43 7.53 1a69A1 GLY 54 HA2 -0.01 -0.01 0.22 -0.51 4.01 3.71 1a69A1 GLY 54 HA3 -0.01 0.15 0.51 -0.51 4.01 4.14 1a69A1 ARG 55 H 0.03 0.57 -0.65 -0.55 8.46 7.86 1a69A1 ARG 55 HA 0.04 0.11 0.76 -0.75 4.34 4.50 1a69A1 ARG 55 HB2 0.08 0.10 0.05 -0.04 1.90 2.09 1a69A1 ARG 55 HB3 0.12 -0.06 0.00 -0.04 1.80 1.82 1a69A1 ARG 55 HG2 0.05 -0.03 0.07 -0.04 1.67 1.72 1a69A1 ARG 55 HG3 0.05 0.00 -0.03 -0.04 1.67 1.66 1a69A1 ARG 55 HD2 0.07 -0.06 -0.13 -0.04 3.22 3.06 1a69A1 ARG 55 HD3 0.06 0.21 -0.13 -0.04 3.22 3.32 1a69A1 LYS 56 H 0.05 0.15 0.22 -0.55 8.42 8.28 1a69A1 LYS 56 HA 0.05 0.23 0.68 -0.75 4.32 4.53 1a69A1 LYS 56 HB2 0.04 0.02 0.15 -0.04 1.87 2.03 1a69A1 LYS 56 HB3 0.05 -0.08 0.20 -0.04 1.79 1.92 1a69A1 LYS 56 HG2 0.05 0.02 -0.08 -0.04 1.46 1.41 1a69A1 LYS 56 HG3 0.03 0.05 0.01 -0.04 1.46 1.52 1a69A1 LYS 56 HD2 0.04 -0.02 0.00 -0.04 1.69 1.68 1a69A1 LYS 56 HD3 0.06 -0.16 -0.05 -0.04 1.68 1.48 1a69A1 LYS 56 HE2 0.04 -0.01 -0.27 -0.04 2.99 2.71 1a69A1 LYS 56 HE3 0.03 -0.00 -0.08 -0.04 2.99 2.89 1a69A1 ILE 57 H 0.06 0.66 0.35 -0.55 8.25 8.77 1a69A1 ILE 57 HA 0.07 0.12 0.83 -0.75 4.18 4.44 1a69A1 ILE 57 HB 0.07 -0.07 -0.12 -0.04 1.89 1.72 1a69A1 ILE 57 HG12 0.06 0.12 -0.10 -0.04 1.49 1.52 1a69A1 ILE 57 HG13 0.09 0.00 -0.88 -0.04 1.21 0.37 1a69A1 ILE 57 HG23 0.02 0.02 -0.08 -0.04 0.93 0.85 1a69A1 ILE 57 HD13 0.04 -0.02 -0.12 -0.04 0.88 0.74 1a69A1 SER 58 H 0.08 0.45 0.37 -0.55 8.46 8.82 1a69A1 SER 58 HA 0.09 0.26 1.30 -0.75 4.49 5.39 1a69A1 SER 58 HB2 0.24 -0.01 0.09 -0.04 3.95 4.24 1a69A1 SER 58 HB3 0.24 0.11 0.20 -0.04 3.93 4.44 1a69A1 VAL 59 H 0.15 0.70 0.42 -0.55 8.24 8.95 1a69A1 VAL 59 HA 0.07 0.29 0.96 -0.75 4.13 4.70 1a69A1 VAL 59 HB 0.16 -0.05 0.08 -0.04 2.12 2.26 1a69A1 VAL 59 HG13 0.04 -0.02 -0.01 -0.04 0.97 0.94 1a69A1 VAL 59 HG23 0.04 0.01 -0.34 -0.04 0.95 0.61 1a69A1 MET 60 H 0.04 0.68 0.35 -0.55 8.47 9.00 1a69A1 MET 60 HA 0.03 0.22 0.86 -0.75 4.52 4.88 1a69A1 MET 60 HB2 0.15 -0.06 -0.23 -0.04 2.15 1.97 1a69A1 MET 60 HB3 -0.03 -0.03 -0.09 -0.04 2.03 1.84 1a69A1 MET 60 HG2 -0.18 0.16 -0.12 -0.04 2.63 2.45 1a69A1 MET 60 HG3 -0.05 -0.00 -0.10 -0.04 2.56 2.37 1a69A1 MET 60 HE3 -0.19 0.05 -0.09 -0.04 2.10 1.83 1a69A1 GLY 61 H -0.09 0.40 0.14 -0.55 8.43 8.33 1a69A1 GLY 61 HA2 -0.20 0.34 0.40 -0.51 4.01 4.03 1a69A1 GLY 61 HA3 -0.16 -0.13 0.12 -0.51 4.01 3.32 1a69A1 HIS 62 H -0.50 0.25 0.26 -0.55 8.41 7.88 1a69A1 HIS 62 HA -0.31 0.27 0.92 -0.75 4.63 4.76 1a69A1 HIS 62 HB2 0.05 -0.12 0.08 -0.04 3.26 3.23 1a69A1 HIS 62 HB3 -0.04 0.09 -0.15 -0.04 3.20 3.05 1a69A1 HIS 62 HD2 -0.02 0.06 -0.23 -0.04 6.97 6.73 1a69A1 HIS 62 HE1 0.00 -0.16 -0.07 -0.04 7.75 7.48 1a69A1 GLY 63 H -0.08 0.18 0.14 -0.55 8.43 8.12 1a69A1 GLY 63 HA2 0.05 0.06 0.38 -0.51 4.01 3.98 1a69A1 GLY 63 HA3 0.15 0.13 0.47 -0.51 4.01 4.24 1a69A1 MET 64 H 0.07 0.17 0.17 -0.55 8.47 8.33 1a69A1 MET 64 HA 0.11 0.09 0.94 -0.75 4.52 4.91 1a69A1 MET 64 HB2 0.03 0.04 0.14 -0.04 2.15 2.32 1a69A1 MET 64 HB3 0.04 -0.02 0.03 -0.04 2.03 2.04 1a69A1 MET 64 HG2 0.03 -0.03 -0.10 -0.04 2.63 2.50 1a69A1 MET 64 HG3 0.01 0.01 -0.02 -0.04 2.56 2.53 1a69A1 MET 64 HE3 -0.04 0.02 0.01 -0.04 2.10 2.05 1a69A1 GLY 65 H 0.06 0.05 0.11 -0.55 8.43 8.10 1a69A1 GLY 65 HA2 0.02 0.13 0.51 -0.51 4.01 4.16 1a69A1 GLY 65 HA3 0.03 0.17 0.78 -0.51 4.01 4.48 1a69A1 ILE 66 H -0.01 0.15 0.22 -0.55 8.25 8.06 1a69A1 ILE 66 HA -0.07 0.03 0.48 -0.75 4.18 3.86 1a69A1 ILE 66 HB -0.03 0.02 0.14 -0.04 1.89 1.98 1a69A1 ILE 66 HG12 -0.08 -0.11 0.01 -0.04 1.49 1.27 1a69A1 ILE 66 HG13 -0.06 0.17 -0.05 -0.04 1.21 1.22 1a69A1 ILE 66 HG23 -0.04 0.00 -0.16 -0.04 0.93 0.69 1a69A1 ILE 66 HD13 -0.07 -0.01 -0.13 -0.04 0.88 0.63 1a69A1 PRO 67 HA -0.04 0.10 0.42 -0.51 4.44 4.41 1a69A1 PRO 67 HB2 -0.02 0.10 -0.04 -0.04 2.28 2.28 1a69A1 PRO 67 HB3 -0.02 0.07 0.07 -0.04 2.02 2.10 1a69A1 PRO 67 HG2 -0.00 0.09 0.07 -0.04 2.03 2.15 1a69A1 PRO 67 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1a69A1 PRO 67 HD2 -0.00 0.04 0.11 -0.04 3.68 3.79 1a69A1 PRO 67 HD3 -0.02 0.02 0.13 -0.04 3.65 3.74 1a69A1 SER 68 H -0.01 0.16 -0.48 -0.55 8.46 7.59 1a69A1 SER 68 HA -0.05 0.09 0.48 -0.75 4.49 4.25 1a69A1 SER 68 HB2 0.05 -0.01 0.02 -0.04 3.95 3.97 1a69A1 SER 68 HB3 0.08 0.06 -0.19 -0.04 3.93 3.84 1a69A1 CYS 69 H -0.01 0.41 -0.06 -0.55 8.50 8.29 1a69A1 CYS 69 HA 0.14 0.13 0.41 -0.75 4.58 4.51 1a69A1 CYS 69 HB2 -0.36 -0.04 -0.01 -0.04 2.97 2.52 1a69A1 CYS 69 HB3 -0.42 0.08 -0.02 -0.04 2.97 2.56 1a69A1 SER 70 H -0.06 0.38 -0.54 -0.55 8.46 7.69 1a69A1 SER 70 HA -0.05 0.00 0.30 -0.75 4.49 3.99 1a69A1 SER 70 HB2 -0.06 0.07 0.06 -0.04 3.95 3.99 1a69A1 SER 70 HB3 -0.04 -0.01 -0.07 -0.04 3.93 3.77 1a69A1 ILE 71 H -0.15 0.40 -0.30 -0.55 8.25 7.65 1a69A1 ILE 71 HA -0.20 0.04 0.42 -0.75 4.18 3.69 1a69A1 ILE 71 HB -0.54 0.20 0.19 -0.04 1.89 1.70 1a69A1 ILE 71 HG12 -0.24 -0.05 0.02 -0.04 1.49 1.18 1a69A1 ILE 71 HG13 -0.20 0.11 0.10 -0.04 1.21 1.18 1a69A1 ILE 71 HG23 -0.89 -0.01 -0.18 -0.04 0.93 -0.20 1a69A1 ILE 71 HD13 -0.35 -0.02 0.01 -0.04 0.88 0.48 1a69A1 TYR 72 H -0.18 0.36 -0.09 -0.55 8.29 7.83 1a69A1 TYR 72 HA -0.09 0.03 0.35 -0.75 4.56 4.09 1a69A1 TYR 72 HB2 -0.03 0.01 0.07 -0.04 3.06 3.06 1a69A1 TYR 72 HB3 -0.07 0.02 -0.09 -0.04 2.98 2.80 1a69A1 TYR 72 HD2 -0.03 0.04 -0.09 -0.04 7.15 7.03 1a69A1 TYR 72 HE2 0.01 0.05 -0.13 -0.04 6.85 6.74 1a69A1 THR 73 H 0.02 0.58 -0.15 -0.55 8.28 8.18 1a69A1 THR 73 HA -0.03 0.03 0.30 -0.75 4.39 3.93 1a69A1 THR 73 HB -0.01 -0.01 -0.08 -0.04 4.32 4.18 1a69A1 THR 73 HG23 -0.00 0.00 -0.05 -0.04 1.22 1.12 1a69A1 LYS 74 H -0.11 0.40 -0.40 -0.55 8.42 7.76 1a69A1 LYS 74 HA -0.39 0.06 0.38 -0.75 4.32 3.62 1a69A1 LYS 74 HB2 -0.22 0.03 0.10 -0.04 1.87 1.74 1a69A1 LYS 74 HB3 -0.20 0.08 0.14 -0.04 1.79 1.78 1a69A1 LYS 74 HG2 -1.27 -0.00 -0.00 -0.04 1.46 0.14 1a69A1 LYS 74 HG3 -0.41 -0.02 -0.03 -0.04 1.46 0.96 1a69A1 LYS 74 HD2 -0.16 -0.01 -0.11 -0.04 1.69 1.37 1a69A1 LYS 74 HD3 -0.26 -0.02 -0.65 -0.04 1.68 0.71 1a69A1 LYS 74 HE2 -0.32 0.03 -0.06 -0.04 2.99 2.60 1a69A1 LYS 74 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1a69A1 GLU 75 H -0.11 0.51 -0.09 -0.55 8.60 8.37 1a69A1 GLU 75 HA -0.03 0.02 0.39 -0.75 4.29 3.92 1a69A1 GLU 75 HB2 0.02 0.09 0.06 -0.04 2.09 2.22 1a69A1 GLU 75 HB3 0.15 -0.05 -0.03 -0.04 1.99 2.03 1a69A1 GLU 75 HG2 0.03 -0.01 0.03 -0.04 2.34 2.35 1a69A1 GLU 75 HG3 -0.05 0.12 0.07 -0.04 2.34 2.44 1a69A1 LEU 76 H -0.06 0.53 -0.31 -0.55 8.37 7.97 1a69A1 LEU 76 HA -0.02 -0.01 0.29 -0.75 4.35 3.87 1a69A1 LEU 76 HB2 -0.11 0.10 0.03 -0.04 1.64 1.62 1a69A1 LEU 76 HB3 -0.16 -0.02 -0.15 -0.04 1.64 1.27 1a69A1 LEU 76 HG -0.27 0.08 -0.08 -0.04 1.64 1.33 1a69A1 LEU 76 HD13 -0.21 -0.02 -0.21 -0.04 0.93 0.44 1a69A1 LEU 76 HD23 -1.14 -0.01 -0.13 -0.04 0.89 -0.43 1a69A1 ILE 77 H -0.07 0.48 -0.21 -0.55 8.25 7.90 1a69A1 ILE 77 HA 0.01 0.15 0.44 -0.75 4.18 4.02 1a69A1 ILE 77 HB -0.15 0.03 0.13 -0.04 1.89 1.86 1a69A1 ILE 77 HG12 0.02 0.09 -0.12 -0.04 1.49 1.44 1a69A1 ILE 77 HG13 -0.03 0.05 -0.01 -0.04 1.21 1.17 1a69A1 ILE 77 HG23 0.06 0.02 -0.18 -0.04 0.93 0.79 1a69A1 ILE 77 HD13 0.04 -0.04 -0.23 -0.04 0.88 0.61 1a69A1 THR 78 H -0.13 0.58 -0.03 -0.55 8.28 8.16 1a69A1 THR 78 HA -0.01 0.16 0.66 -0.75 4.39 4.45 1a69A1 THR 78 HB -0.03 -0.04 0.04 -0.04 4.32 4.25 1a69A1 THR 78 HG23 -0.24 0.01 0.01 -0.04 1.22 0.96 1a69A1 ASP 79 H 0.02 0.65 -0.02 -0.55 8.40 8.50 1a69A1 ASP 79 HA -0.15 0.28 1.18 -0.75 4.63 5.18 1a69A1 ASP 79 HB2 -0.13 0.02 0.01 -0.04 2.71 2.57 1a69A1 ASP 79 HB3 -0.42 0.00 0.08 -0.04 2.70 2.31 1a69A1 PHE 80 H 0.14 0.39 -0.05 -0.55 8.34 8.27 1a69A1 PHE 80 HA 0.05 0.16 0.97 -0.75 4.62 5.05 1a69A1 PHE 80 HB2 -0.14 0.06 0.07 -0.04 3.15 3.10 1a69A1 PHE 80 HB3 0.13 -0.08 0.08 -0.04 3.06 3.15 1a69A1 PHE 80 HD2 0.13 0.04 -0.23 -0.04 7.28 7.19 1a69A1 PHE 80 HE2 0.10 -0.11 -0.47 -0.04 7.38 6.86 1a69A1 PHE 80 HZ 0.11 0.03 -0.14 -0.04 7.32 7.28 1a69A1 GLY 81 H 0.04 0.17 -0.20 -0.55 8.43 7.89 1a69A1 GLY 81 HA2 0.04 0.11 0.25 -0.51 4.01 3.90 1a69A1 GLY 81 HA3 0.06 -0.02 0.32 -0.51 4.01 3.86 1a69A1 VAL 82 H 0.07 0.29 -0.29 -0.55 8.24 7.75 1a69A1 VAL 82 HA 0.06 0.11 0.45 -0.75 4.13 4.00 1a69A1 VAL 82 HB -0.01 -0.10 -0.38 -0.04 2.12 1.60 1a69A1 VAL 82 HG13 0.01 -0.03 -0.31 -0.04 0.97 0.59 1a69A1 VAL 82 HG23 -0.02 0.05 -0.21 -0.04 0.95 0.72 1a69A1 LYS 83 H 0.05 0.62 0.46 -0.55 8.42 8.98 1a69A1 LYS 83 HA 0.04 0.23 1.03 -0.75 4.32 4.87 1a69A1 LYS 83 HB2 0.04 0.01 0.20 -0.04 1.87 2.08 1a69A1 LYS 83 HB3 0.04 -0.10 0.04 -0.04 1.79 1.72 1a69A1 LYS 83 HG2 0.04 -0.07 0.04 -0.04 1.46 1.43 1a69A1 LYS 83 HG3 0.04 0.08 0.02 -0.04 1.46 1.56 1a69A1 LYS 83 HD2 0.05 0.34 -0.17 -0.04 1.69 1.86 1a69A1 LYS 83 HD3 0.04 -0.09 0.07 -0.04 1.68 1.66 1a69A1 LYS 83 HE2 0.03 -0.07 0.01 -0.04 2.99 2.93 1a69A1 LYS 83 HE3 0.04 0.02 -0.02 -0.04 2.99 2.98 1a69A1 LYS 84 H 0.04 0.51 0.38 -0.55 8.42 8.80 1a69A1 LYS 84 HA 0.04 0.34 1.15 -0.75 4.32 5.10 1a69A1 LYS 84 HB2 0.03 -0.06 0.06 -0.04 1.87 1.86 1a69A1 LYS 84 HB3 0.03 -0.04 -0.06 -0.04 1.79 1.68 1a69A1 LYS 84 HG2 0.03 -0.01 -0.07 -0.04 1.46 1.37 1a69A1 LYS 84 HG3 0.03 -0.03 -0.46 -0.04 1.46 0.96 1a69A1 LYS 84 HD2 0.03 0.02 -0.10 -0.04 1.69 1.59 1a69A1 LYS 84 HD3 0.02 -0.03 -0.10 -0.04 1.68 1.53 1a69A1 LYS 84 HE2 0.02 -0.09 -0.07 -0.04 2.99 2.81 1a69A1 LYS 84 HE3 0.02 0.05 -0.07 -0.04 2.99 2.95 1a69A1 ILE 85 H 0.04 0.63 0.34 -0.55 8.25 8.71 1a69A1 ILE 85 HA 0.03 0.26 1.12 -0.75 4.18 4.83 1a69A1 ILE 85 HB 0.05 -0.03 0.07 -0.04 1.89 1.94 1a69A1 ILE 85 HG12 0.00 0.03 -0.14 -0.04 1.49 1.34 1a69A1 ILE 85 HG13 0.02 -0.01 -0.62 -0.04 1.21 0.56 1a69A1 ILE 85 HG23 0.03 -0.02 -0.23 -0.04 0.93 0.67 1a69A1 ILE 85 HD13 0.01 -0.00 -0.16 -0.04 0.88 0.68 1a69A1 ILE 86 H 0.03 0.81 0.29 -0.55 8.25 8.82 1a69A1 ILE 86 HA 0.04 0.26 1.20 -0.75 4.18 4.93 1a69A1 ILE 86 HB 0.00 0.00 0.06 -0.04 1.89 1.91 1a69A1 ILE 86 HG12 0.02 -0.00 -0.17 -0.04 1.49 1.29 1a69A1 ILE 86 HG13 0.02 -0.06 -0.46 -0.04 1.21 0.67 1a69A1 ILE 86 HG23 -0.00 -0.02 -0.24 -0.04 0.93 0.62 1a69A1 ILE 86 HD13 -0.01 0.01 -0.16 -0.04 0.88 0.68 1a69A1 ARG 87 H 0.05 0.58 0.35 -0.55 8.46 8.88 1a69A1 ARG 87 HA 0.08 0.24 0.81 -0.75 4.34 4.72 1a69A1 ARG 87 HB2 0.06 0.02 0.04 -0.04 1.90 1.97 1a69A1 ARG 87 HB3 0.02 -0.08 0.18 -0.04 1.80 1.87 1a69A1 ARG 87 HG2 0.08 -0.08 -0.30 -0.04 1.67 1.34 1a69A1 ARG 87 HG3 0.26 0.26 0.00 -0.04 1.67 2.15 1a69A1 ARG 87 HD2 0.08 0.06 -0.13 -0.04 3.22 3.18 1a69A1 ARG 87 HD3 -0.07 -0.04 -0.13 -0.04 3.22 2.94 1a69A1 VAL 88 H 0.04 0.52 0.09 -0.55 8.24 8.33 1a69A1 VAL 88 HA 0.02 0.30 0.97 -0.75 4.13 4.67 1a69A1 VAL 88 HB 0.02 -0.01 -0.05 -0.04 2.12 2.03 1a69A1 VAL 88 HG13 -0.02 0.03 -0.25 -0.04 0.97 0.68 1a69A1 VAL 88 HG23 -0.00 -0.02 -0.06 -0.04 0.95 0.82 1a69A1 GLY 89 H 0.04 0.53 0.22 -0.55 8.43 8.67 1a69A1 GLY 89 HA2 0.08 0.16 1.02 -0.51 4.01 4.77 1a69A1 GLY 89 HA3 0.08 -0.08 0.42 -0.51 4.01 3.91 1a69A1 SER 90 H 0.09 0.08 0.25 -0.55 8.46 8.34 1a69A1 SER 90 HA -0.05 0.24 1.07 -0.75 4.49 4.99 1a69A1 SER 90 HB2 0.10 -0.02 0.21 -0.04 3.95 4.20 1a69A1 SER 90 HB3 0.33 0.06 0.10 -0.04 3.93 4.39 1a69A1 CYS 91 H -0.04 0.39 0.34 -0.55 8.50 8.64 1a69A1 CYS 91 HA 0.02 0.17 0.57 -0.75 4.58 4.59 1a69A1 CYS 91 HB2 -0.01 -0.06 -0.27 -0.04 2.97 2.58 1a69A1 CYS 91 HB3 -0.00 0.05 -0.46 -0.04 2.97 2.51 1a69A1 GLY 92 H -0.04 0.57 0.34 -0.55 8.43 8.74 1a69A1 GLY 92 HA2 -0.10 0.25 0.91 -0.51 4.01 4.56 1a69A1 GLY 92 HA3 -0.14 0.03 0.35 -0.51 4.01 3.74 1a69A1 ALA 93 H -0.25 0.65 0.51 -0.55 8.40 8.76 1a69A1 ALA 93 HA -0.22 0.20 0.95 -0.75 4.34 4.52 1a69A1 ALA 93 HB3 -0.26 0.01 0.10 -0.04 1.41 1.22 1a69A1 VAL 94 H -0.22 0.19 0.17 -0.55 8.24 7.83 1a69A1 VAL 94 HA -0.32 0.07 0.90 -0.75 4.13 4.03 1a69A1 VAL 94 HB -0.13 -0.04 -0.09 -0.04 2.12 1.82 1a69A1 VAL 94 HG13 -0.03 0.02 -0.24 -0.04 0.97 0.67 1a69A1 VAL 94 HG23 -0.11 -0.00 0.00 -0.04 0.95 0.79 1a69A1 LEU 95 H -0.14 0.04 0.14 -0.55 8.37 7.87 1a69A1 LEU 95 HA -0.01 0.17 0.49 -0.75 4.35 4.24 1a69A1 LEU 95 HB2 -0.22 0.01 0.13 -0.04 1.64 1.52 1a69A1 LEU 95 HB3 -0.45 -0.13 -0.05 -0.04 1.64 0.97 1a69A1 LEU 95 HG 0.08 0.01 0.01 -0.04 1.64 1.71 1a69A1 LEU 95 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 1a69A1 LEU 95 HD23 -0.04 0.05 -0.19 -0.04 0.89 0.68 1a69A1 PRO 96 HA 0.03 0.10 0.37 -0.51 4.44 4.43 1a69A1 PRO 96 HB2 0.05 0.05 -0.04 -0.04 2.28 2.30 1a69A1 PRO 96 HB3 0.01 0.04 0.08 -0.04 2.02 2.12 1a69A1 PRO 96 HG2 0.10 0.04 0.09 -0.04 2.03 2.23 1a69A1 PRO 96 HG3 0.04 0.07 0.09 -0.04 2.03 2.20 1a69A1 PRO 96 HD2 0.13 0.08 0.22 -0.04 3.68 4.06 1a69A1 PRO 96 HD3 0.05 0.22 0.26 -0.04 3.65 4.13 1a69A1 HIS 97 H 0.14 0.12 -0.12 -0.55 8.41 8.00 1a69A1 HIS 97 HA 0.00 0.14 0.46 -0.75 4.63 4.48 1a69A1 HIS 97 HB2 0.00 0.03 0.11 -0.04 3.26 3.36 1a69A1 HIS 97 HB3 -0.00 0.00 0.05 -0.04 3.20 3.21 1a69A1 HIS 97 HD2 0.01 -0.03 0.03 -0.04 6.97 6.93 1a69A1 HIS 97 HE1 0.00 0.02 -0.06 -0.04 7.75 7.67 1a69A1 VAL 98 H -0.19 0.20 -0.77 -0.55 8.24 6.93 1a69A1 VAL 98 HA -0.11 0.11 0.73 -0.75 4.13 4.09 1a69A1 VAL 98 HB -0.15 0.00 0.14 -0.04 2.12 2.07 1a69A1 VAL 98 HG13 -0.09 0.02 -0.08 -0.04 0.97 0.78 1a69A1 VAL 98 HG23 -0.36 -0.01 -0.06 -0.04 0.95 0.48 1a69A1 LYS 99 H -0.01 0.24 0.12 -0.55 8.42 8.22 1a69A1 LYS 99 HA 0.02 0.07 0.50 -0.75 4.32 4.16 1a69A1 LYS 99 HB2 0.00 0.05 0.04 -0.04 1.87 1.92 1a69A1 LYS 99 HB3 -0.00 -0.06 0.13 -0.04 1.79 1.81 1a69A1 LEU 100 H 0.01 0.09 0.14 -0.55 8.37 8.07 1a69A1 LEU 100 HA -0.01 0.04 0.44 -0.75 4.35 4.06 1a69A1 LEU 100 HB2 0.01 0.00 0.11 -0.04 1.64 1.72 1a69A1 LEU 100 HB3 0.01 0.05 0.04 -0.04 1.64 1.70 1a69A1 LEU 100 HG 0.03 -0.09 -0.12 -0.04 1.64 1.42 1a69A1 LEU 100 HD13 0.05 -0.03 0.02 -0.04 0.93 0.93 1a69A1 LEU 100 HD23 0.04 0.10 -0.01 -0.04 0.89 0.98 1a69A1 ARG 101 H -0.06 0.60 0.29 -0.55 8.46 8.74 1a69A1 ARG 101 HA -0.14 -0.01 0.35 -0.75 4.34 3.80 1a69A1 ARG 101 HB2 0.00 0.07 -0.39 -0.04 1.90 1.54 1a69A1 ARG 101 HB3 -0.01 0.02 0.12 -0.04 1.80 1.89 1a69A1 ARG 101 HG2 0.06 -0.02 0.03 -0.04 1.67 1.70 1a69A1 ARG 101 HG3 0.03 -0.02 0.05 -0.04 1.67 1.69 1a69A1 ARG 101 HD2 0.04 -0.01 -0.10 -0.04 3.22 3.11 1a69A1 ARG 101 HD3 0.05 0.04 -0.03 -0.04 3.22 3.23 1a69A1 ASP 102 H -0.05 0.13 -0.76 -0.55 8.40 7.17 1a69A1 ASP 102 HA -0.03 0.10 0.40 -0.75 4.63 4.35 1a69A1 ASP 102 HB2 -0.05 0.02 0.03 -0.04 2.71 2.67 1a69A1 ASP 102 HB3 -0.04 -0.03 -0.05 -0.04 2.70 2.54 1a69A1 VAL 103 H -0.03 0.28 0.23 -0.55 8.24 8.16 1a69A1 VAL 103 HA -0.08 0.26 1.10 -0.75 4.13 4.66 1a69A1 VAL 103 HB -0.02 0.15 0.16 -0.04 2.12 2.37 1a69A1 VAL 103 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.70 1a69A1 VAL 103 HG23 -0.05 -0.00 -0.11 -0.04 0.95 0.76 1a69A1 VAL 104 H -0.05 0.77 0.32 -0.55 8.24 8.73 1a69A1 VAL 104 HA -0.01 0.27 1.11 -0.75 4.13 4.74 1a69A1 VAL 104 HB -0.03 0.00 -0.20 -0.04 2.12 1.85 1a69A1 VAL 104 HG13 -0.04 -0.01 -0.20 -0.04 0.97 0.68 1a69A1 VAL 104 HG23 0.00 -0.01 -0.34 -0.04 0.95 0.56 1a69A1 ILE 105 H 0.00 1.01 0.36 -0.55 8.25 9.08 1a69A1 ILE 105 HA 0.01 0.15 1.00 -0.75 4.18 4.59 1a69A1 ILE 105 HB 0.01 -0.00 0.08 -0.04 1.89 1.93 1a69A1 ILE 105 HG12 -0.01 0.01 -0.15 -0.04 1.49 1.30 1a69A1 ILE 105 HG13 -0.01 -0.06 -0.37 -0.04 1.21 0.73 1a69A1 ILE 105 HG23 0.01 -0.00 -0.19 -0.04 0.93 0.70 1a69A1 ILE 105 HD13 -0.01 0.03 -0.24 -0.04 0.88 0.62 1a69A1 GLY 106 H 0.06 0.82 0.31 -0.55 8.43 9.07 1a69A1 GLY 106 HA2 0.07 0.11 0.58 -0.51 4.01 4.26 1a69A1 GLY 106 HA3 0.11 -0.08 0.37 -0.51 4.01 3.90 1a69A1 MET 107 H 0.05 0.47 0.43 -0.55 8.47 8.87 1a69A1 MET 107 HA -0.00 0.03 0.51 -0.75 4.52 4.30 1a69A1 MET 107 HB2 0.02 -0.01 0.06 -0.04 2.15 2.19 1a69A1 MET 107 HB3 0.03 0.03 0.16 -0.04 2.03 2.20 1a69A1 MET 107 HG2 0.01 -0.02 -0.24 -0.04 2.63 2.34 1a69A1 MET 107 HG3 -0.00 -0.03 -0.12 -0.04 2.56 2.38 1a69A1 MET 107 HE3 0.09 -0.00 -0.02 -0.04 2.10 2.12 1a69A1 GLY 108 H 0.07 0.33 0.13 -0.55 8.43 8.42 1a69A1 GLY 108 HA2 0.02 0.31 0.86 -0.51 4.01 4.69 1a69A1 GLY 108 HA3 0.02 -0.00 0.24 -0.51 4.01 3.76 1a69A1 ALA 109 H 0.09 0.57 0.20 -0.55 8.40 8.71 1a69A1 ALA 109 HA 0.04 0.09 0.96 -0.75 4.34 4.67 1a69A1 ALA 109 HB3 0.02 -0.03 -0.16 -0.04 1.41 1.20 1a69A1 CYS 110 H -0.02 0.77 0.37 -0.55 8.50 9.08 1a69A1 CYS 110 HA -0.09 0.16 0.60 -0.75 4.58 4.49 1a69A1 CYS 110 HB2 0.08 -0.07 0.10 -0.04 2.97 3.04 1a69A1 CYS 110 HB3 -0.00 0.01 0.13 -0.04 2.97 3.06 1a69A1 THR 111 H -0.29 0.36 0.24 -0.55 8.28 8.04 1a69A1 THR 111 HA -1.04 0.10 0.49 -0.75 4.39 3.18 1a69A1 THR 111 HB -0.25 0.08 -0.13 -0.04 4.32 3.97 1a69A1 THR 111 HG23 -0.10 0.04 -0.13 -0.04 1.22 0.99 1a69A1 ASP 112 H -0.24 0.26 0.24 -0.55 8.40 8.11 1a69A1 ASP 112 HA 0.01 0.30 0.91 -0.75 4.63 5.09 1a69A1 ASP 112 HB2 0.09 0.06 0.19 -0.04 2.71 3.01 1a69A1 ASP 112 HB3 0.29 0.05 0.01 -0.04 2.70 3.01 1a69A1 SER 113 H -0.09 0.00 -0.03 -0.55 8.46 7.79 1a69A1 SER 113 HA -0.01 0.15 0.59 -0.75 4.49 4.47 1a69A1 SER 113 HB2 -0.03 0.03 0.05 -0.04 3.95 3.95 1a69A1 SER 113 HB3 -0.06 0.01 0.04 -0.04 3.93 3.88 1a69A1 LYS 114 H -0.01 0.16 0.15 -0.55 8.42 8.17 1a69A1 LYS 114 HA -0.00 0.26 0.79 -0.75 4.32 4.61 1a69A1 LYS 114 HB2 -0.00 0.02 0.08 -0.04 1.87 1.93 1a69A1 LYS 114 HB3 -0.00 0.04 -0.01 -0.04 1.79 1.78 1a69A1 LYS 114 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.45 1a69A1 LYS 114 HG3 0.00 0.06 0.00 -0.04 1.46 1.48 1a69A1 LYS 114 HD2 0.00 0.05 -0.01 -0.04 1.69 1.68 1a69A1 LYS 114 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.62 1a69A1 LYS 114 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1a69A1 LYS 114 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1a69A1 VAL 115 H -0.01 0.00 -0.13 -0.55 8.24 7.55 1a69A1 VAL 115 HA -0.01 0.15 0.40 -0.75 4.13 3.92 1a69A1 VAL 115 HB -0.02 0.13 -0.00 -0.04 2.12 2.19 1a69A1 VAL 115 HG13 -0.02 -0.01 -0.00 -0.04 0.97 0.90 1a69A1 VAL 115 HG23 -0.03 0.00 -0.10 -0.04 0.95 0.78 1a69A1 ASN 116 H -0.00 0.10 -0.21 -0.55 8.53 7.87 1a69A1 ASN 116 HA -0.07 0.15 0.49 -0.75 4.76 4.58 1a69A1 ASN 116 HB2 0.06 0.02 0.03 -0.04 2.88 2.95 1a69A1 ASN 116 HB3 0.07 0.06 0.04 -0.04 2.79 2.92 1a69A1 ASN 116 HD21 0.11 0.17 -0.02 -0.04 7.03 7.26 1a69A1 ASN 116 HD22 0.13 0.05 -0.00 -0.04 7.74 7.87 1a69A1 ARG 117 H 0.02 0.12 -0.37 -0.55 8.46 7.68 1a69A1 ARG 117 HA 0.09 0.16 0.38 -0.75 4.34 4.22 1a69A1 ARG 117 HB2 0.01 0.08 0.08 -0.04 1.90 2.03 1a69A1 ARG 117 HB3 0.01 0.01 0.00 -0.04 1.80 1.78 1a69A1 ARG 117 HG2 0.06 0.24 -0.09 -0.04 1.67 1.83 1a69A1 ARG 117 HG3 0.04 -0.11 -0.02 -0.04 1.67 1.54 1a69A1 ARG 117 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 1a69A1 ARG 117 HD3 0.02 0.07 -0.04 -0.04 3.22 3.23 1a69A1 ILE 118 H 0.00 0.30 -0.31 -0.55 8.25 7.69 1a69A1 ILE 118 HA -0.02 0.06 0.43 -0.75 4.18 3.90 1a69A1 ILE 118 HB -0.01 0.12 0.13 -0.04 1.89 2.09 1a69A1 ILE 118 HG12 -0.01 0.01 0.00 -0.04 1.49 1.45 1a69A1 ILE 118 HG13 -0.01 0.01 -0.02 -0.04 1.21 1.15 1a69A1 ILE 118 HG23 -0.02 0.00 -0.12 -0.04 0.93 0.76 1a69A1 ILE 118 HD13 -0.01 -0.04 -0.09 -0.04 0.88 0.70 1a69A1 ARG 119 H -0.01 0.19 -0.27 -0.55 8.46 7.83 1a69A1 ARG 119 HA -0.03 0.13 0.61 -0.75 4.34 4.30 1a69A1 ARG 119 HB2 -0.10 0.03 0.07 -0.04 1.90 1.85 1a69A1 ARG 119 HB3 -0.08 0.02 0.02 -0.04 1.80 1.72 1a69A1 ARG 119 HG2 -0.06 0.01 -0.02 -0.04 1.67 1.56 1a69A1 ARG 119 HG3 -0.06 0.14 0.05 -0.04 1.67 1.76 1a69A1 ARG 119 HD2 -0.17 -0.12 -0.09 -0.04 3.22 2.81 1a69A1 ARG 119 HD3 -0.19 0.07 -0.05 -0.04 3.22 3.01 1a69A1 PHE 120 H 0.13 0.49 -0.12 -0.55 8.34 8.29 1a69A1 PHE 120 HA -0.03 0.24 0.84 -0.75 4.62 4.92 1a69A1 PHE 120 HB2 -0.01 0.10 0.04 -0.04 3.15 3.24 1a69A1 PHE 120 HB3 0.08 -0.09 0.01 -0.04 3.06 3.02 1a69A1 PHE 120 HD2 0.07 -0.03 -0.27 -0.04 7.28 7.01 1a69A1 PHE 120 HE2 0.12 0.03 -0.06 -0.04 7.38 7.43 1a69A1 PHE 120 HZ 0.15 0.01 -0.03 -0.04 7.32 7.41 1a69A1 LYS 121 H -0.05 0.27 -0.44 -0.55 8.42 7.65 1a69A1 LYS 121 HA -0.12 0.05 0.27 -0.75 4.32 3.77 1a69A1 LYS 121 HB2 -0.20 0.04 -0.32 -0.04 1.87 1.35 1a69A1 LYS 121 HB3 -0.26 -0.02 0.21 -0.04 1.79 1.68 1a69A1 LYS 121 HG2 -0.10 -0.01 0.04 -0.04 1.46 1.35 1a69A1 LYS 121 HG3 -0.11 0.05 -0.02 -0.04 1.46 1.34 1a69A1 LYS 121 HD2 -0.10 0.02 -0.04 -0.04 1.69 1.52 1a69A1 LYS 121 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.54 1a69A1 LYS 121 HE2 -0.05 0.01 0.00 -0.04 2.99 2.91 1a69A1 LYS 121 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.89 1a69A1 ASP 122 H -0.05 0.63 -0.20 -0.55 8.40 8.24 1a69A1 ASP 122 HA -0.03 -0.10 0.31 -0.75 4.63 4.05 1a69A1 ASP 122 HB2 -0.11 -0.06 -0.26 -0.04 2.71 2.24 1a69A1 ASP 122 HB3 -0.19 0.12 0.19 -0.04 2.70 2.77 1a69A1 HIS 123 H 0.03 0.46 -0.33 -0.55 8.41 8.03 1a69A1 HIS 123 HA 0.08 0.16 0.77 -0.75 4.63 4.88 1a69A1 HIS 123 HB2 0.17 0.13 0.01 -0.04 3.26 3.52 1a69A1 HIS 123 HB3 0.15 -0.18 0.13 -0.04 3.20 3.26 1a69A1 HIS 123 HD2 -0.17 -0.01 -0.04 -0.04 6.97 6.70 1a69A1 HIS 123 HE1 -0.01 -0.05 -0.02 -0.04 7.75 7.62 1a69A1 ASP 124 H 0.27 0.16 0.08 -0.55 8.40 8.37 1a69A1 ASP 124 HA 0.13 0.14 0.79 -0.75 4.63 4.94 1a69A1 ASP 124 HB2 0.08 0.01 0.15 -0.04 2.71 2.91 1a69A1 ASP 124 HB3 0.03 -0.01 -0.08 -0.04 2.70 2.60 1a69A1 PHE 125 H 0.14 0.19 0.04 -0.55 8.34 8.15 1a69A1 PHE 125 HA -0.53 0.17 0.72 -0.75 4.62 4.23 1a69A1 PHE 125 HB2 -0.87 0.08 -0.06 -0.04 3.15 2.25 1a69A1 PHE 125 HB3 -0.22 -0.11 0.05 -0.04 3.06 2.73 1a69A1 PHE 125 HD2 -0.83 -0.05 -0.13 -0.04 7.28 6.22 1a69A1 PHE 125 HE2 -0.14 -0.02 -0.14 -0.04 7.38 7.04 1a69A1 PHE 125 HZ -0.09 0.05 -0.05 -0.04 7.32 7.19 1a69A1 ALA 126 H -0.63 0.23 0.08 -0.55 8.40 7.53 1a69A1 ALA 126 HA -0.26 0.03 0.51 -0.75 4.34 3.88 1a69A1 ALA 126 HB3 -0.26 0.02 0.05 -0.04 1.41 1.18 1a69A1 ALA 127 H -0.15 0.22 0.20 -0.55 8.40 8.12 1a69A1 ALA 127 HA -0.06 0.12 0.47 -0.75 4.34 4.11 1a69A1 ALA 127 HB3 0.20 0.03 0.13 -0.04 1.41 1.73 1a69A1 ILE 128 H -0.19 0.29 0.26 -0.55 8.25 8.06 1a69A1 ILE 128 HA -0.27 0.14 1.10 -0.75 4.18 4.40 1a69A1 ILE 128 HB -0.17 0.11 0.17 -0.04 1.89 1.95 1a69A1 ILE 128 HG12 -0.24 0.11 0.12 -0.04 1.49 1.44 1a69A1 ILE 128 HG13 -0.17 0.02 -0.02 -0.04 1.21 1.00 1a69A1 ILE 128 HG23 -0.15 -0.03 -0.22 -0.04 0.93 0.49 1a69A1 ILE 128 HD13 -0.11 -0.01 0.02 -0.04 0.88 0.73 1a69A1 ALA 129 H -0.42 0.49 0.23 -0.55 8.40 8.16 1a69A1 ALA 129 HA -0.73 0.09 0.61 -0.75 4.34 3.55 1a69A1 ALA 129 HB3 -0.22 0.01 0.19 -0.04 1.41 1.35 1a69A1 ASP 130 H -0.09 0.54 0.35 -0.55 8.40 8.65 1a69A1 ASP 130 HA -0.01 0.14 0.65 -0.75 4.63 4.66 1a69A1 ASP 130 HB2 -0.00 0.06 0.21 -0.04 2.71 2.94 1a69A1 ASP 130 HB3 -0.01 -0.00 0.18 -0.04 2.70 2.82 1a69A1 PHE 131 H 0.14 0.23 0.21 -0.55 8.34 8.36 1a69A1 PHE 131 HA -0.04 0.09 0.36 -0.75 4.62 4.27 1a69A1 PHE 131 HB2 -0.04 0.08 0.14 -0.04 3.15 3.29 1a69A1 PHE 131 HB3 -0.02 -0.00 0.16 -0.04 3.06 3.16 1a69A1 PHE 131 HD2 -0.02 0.00 -0.02 -0.04 7.28 7.20 1a69A1 PHE 131 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.32 1a69A1 PHE 131 HZ -0.01 0.03 -0.03 -0.04 7.32 7.28 1a69A1 ASP 132 H 0.05 0.15 -0.06 -0.55 8.40 8.00 1a69A1 ASP 132 HA -0.31 0.07 0.38 -0.75 4.63 4.02 1a69A1 ASP 132 HB2 -0.01 -0.03 0.06 -0.04 2.71 2.70 1a69A1 ASP 132 HB3 -0.04 0.11 -0.03 -0.04 2.70 2.69 1a69A1 MET 133 H -0.06 0.07 -0.35 -0.55 8.47 7.58 1a69A1 MET 133 HA -0.06 0.09 0.32 -0.75 4.52 4.12 1a69A1 MET 133 HB2 -0.03 0.09 0.00 -0.04 2.15 2.17 1a69A1 MET 133 HB3 -0.02 -0.01 -0.09 -0.04 2.03 1.87 1a69A1 MET 133 HG2 -0.01 0.07 -0.09 -0.04 2.63 2.55 1a69A1 MET 133 HG3 -0.01 -0.08 -0.03 -0.04 2.56 2.39 1a69A1 MET 133 HE3 0.02 0.00 -0.24 -0.04 2.10 1.84 1a69A1 VAL 134 H -0.15 0.48 -0.24 -0.55 8.24 7.78 1a69A1 VAL 134 HA -0.07 -0.01 0.36 -0.75 4.13 3.67 1a69A1 VAL 134 HB -0.17 0.13 0.15 -0.04 2.12 2.19 1a69A1 VAL 134 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 1a69A1 VAL 134 HG23 -0.03 0.05 -0.07 -0.04 0.95 0.86 1a69A1 ARG 135 H -0.45 0.60 -0.01 -0.55 8.46 8.04 1a69A1 ARG 135 HA -0.19 -0.01 0.39 -0.75 4.34 3.77 1a69A1 ARG 135 HB2 -0.75 -0.01 0.08 -0.04 1.90 1.18 1a69A1 ARG 135 HB3 -0.38 0.10 0.11 -0.04 1.80 1.59 1a69A1 ARG 135 HG2 -0.11 -0.01 -0.16 -0.04 1.67 1.35 1a69A1 ARG 135 HG3 -0.11 -0.04 0.03 -0.04 1.67 1.51 1a69A1 ARG 135 HD2 -0.03 0.01 -0.05 -0.04 3.22 3.11 1a69A1 ARG 135 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 1a69A1 ASN 136 H -0.15 0.72 -0.13 -0.55 8.53 8.42 1a69A1 ASN 136 HA -0.06 0.01 0.36 -0.75 4.76 4.31 1a69A1 ASN 136 HB2 -0.06 0.04 0.09 -0.04 2.88 2.92 1a69A1 ASN 136 HB3 -0.04 0.07 0.05 -0.04 2.79 2.83 1a69A1 ASN 136 HD21 -0.03 0.01 -0.12 -0.04 7.03 6.85 1a69A1 ASN 136 HD22 -0.03 -0.04 -0.12 -0.04 7.74 7.51 1a69A1 ALA 137 H -0.07 0.52 -0.27 -0.55 8.40 8.03 1a69A1 ALA 137 HA -0.03 0.03 0.37 -0.75 4.34 3.95 1a69A1 ALA 137 HB3 -0.03 0.01 0.01 -0.04 1.41 1.37 1a69A1 VAL 138 H -0.06 0.52 -0.19 -0.55 8.24 7.96 1a69A1 VAL 138 HA -0.02 0.00 0.39 -0.75 4.13 3.75 1a69A1 VAL 138 HB -0.05 0.11 0.17 -0.04 2.12 2.31 1a69A1 VAL 138 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 1a69A1 VAL 138 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.89 1a69A1 ASP 139 H -0.04 0.62 -0.08 -0.55 8.40 8.35 1a69A1 ASP 139 HA -0.01 0.01 0.45 -0.75 4.63 4.33 1a69A1 ASP 139 HB2 -0.02 0.12 0.11 -0.04 2.71 2.87 1a69A1 ASP 139 HB3 -0.01 -0.04 0.01 -0.04 2.70 2.62 1a69A1 ALA 140 H -0.02 0.55 -0.19 -0.55 8.40 8.20 1a69A1 ALA 140 HA 0.00 0.02 0.36 -0.75 4.34 3.96 1a69A1 ALA 140 HB3 -0.01 0.02 0.02 -0.04 1.41 1.39 1a69A1 ALA 141 H -0.01 0.57 -0.19 -0.55 8.40 8.22 1a69A1 ALA 141 HA -0.00 -0.05 0.35 -0.75 4.34 3.88 1a69A1 ALA 141 HB3 -0.01 0.06 0.02 -0.04 1.41 1.44 1a69A1 LYS 142 H -0.00 0.40 -0.30 -0.55 8.42 7.97 1a69A1 LYS 142 HA 0.00 0.02 0.40 -0.75 4.32 3.99 1a69A1 LYS 142 HB2 0.00 -0.01 0.11 -0.04 1.87 1.94 1a69A1 LYS 142 HB3 0.00 0.13 0.21 -0.04 1.79 2.10 1a69A1 LYS 142 HG2 0.01 0.00 -0.27 -0.04 1.46 1.15 1a69A1 LYS 142 HG3 0.01 -0.06 0.00 -0.04 1.46 1.37 1a69A1 LYS 142 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 1a69A1 LYS 142 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 1a69A1 LYS 142 HE2 0.01 0.03 -0.15 -0.04 2.99 2.83 1a69A1 LYS 142 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.87 1a69A1 ALA 143 H 0.01 0.58 -0.13 -0.55 8.40 8.31 1a69A1 ALA 143 HA 0.01 0.02 0.47 -0.75 4.34 4.09 1a69A1 ALA 143 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1a69A1 LEU 144 H 0.01 0.38 -0.37 -0.55 8.37 7.85 1a69A1 LEU 144 HA 0.02 0.11 0.66 -0.75 4.35 4.39 1a69A1 LEU 144 HB2 0.02 0.06 0.08 -0.04 1.64 1.76 1a69A1 LEU 144 HB3 0.03 -0.09 0.10 -0.04 1.64 1.64 1a69A1 LEU 144 HG 0.04 -0.05 -0.02 -0.04 1.64 1.58 1a69A1 LEU 144 HD13 0.03 0.07 -0.22 -0.04 0.93 0.77 1a69A1 LEU 144 HD23 0.02 0.00 -0.19 -0.04 0.89 0.68 1a69A1 GLY 145 H 0.01 0.37 -0.54 -0.55 8.43 7.73 1a69A1 GLY 145 HA2 0.01 0.05 0.27 -0.51 4.01 3.83 1a69A1 GLY 145 HA3 0.01 -0.01 0.38 -0.51 4.01 3.89 1a69A1 ILE 146 H 0.01 0.54 -0.19 -0.55 8.25 8.05 1a69A1 ILE 146 HA 0.01 0.10 0.89 -0.75 4.18 4.43 1a69A1 ILE 146 HB 0.01 -0.03 0.02 -0.04 1.89 1.84 1a69A1 ILE 146 HG12 0.02 -0.02 -0.09 -0.04 1.49 1.36 1a69A1 ILE 146 HG13 0.02 0.20 -0.32 -0.04 1.21 1.07 1a69A1 ILE 146 HG23 0.00 0.00 -0.13 -0.04 0.93 0.76 1a69A1 ILE 146 HD13 0.02 -0.04 -0.04 -0.04 0.88 0.78 1a69A1 ASP 147 H 0.01 0.12 0.15 -0.55 8.40 8.13 1a69A1 ASP 147 HA 0.01 0.10 0.49 -0.75 4.63 4.48 1a69A1 ASP 147 HB2 0.01 -0.03 0.16 -0.04 2.71 2.80 1a69A1 ASP 147 HB3 0.01 -0.02 -0.03 -0.04 2.70 2.62 1a69A1 ALA 148 H 0.00 0.23 0.15 -0.55 8.40 8.24 1a69A1 ALA 148 HA -0.01 0.25 0.90 -0.75 4.34 4.73 1a69A1 ALA 148 HB3 -0.01 0.00 -0.15 -0.04 1.41 1.21 1a69A1 ARG 149 H -0.00 0.46 0.29 -0.55 8.46 8.66 1a69A1 ARG 149 HA 0.02 0.15 0.82 -0.75 4.34 4.57 1a69A1 ARG 149 HB2 0.00 0.00 0.12 -0.04 1.90 1.99 1a69A1 ARG 149 HB3 0.02 -0.00 -0.07 -0.04 1.80 1.71 1a69A1 ARG 149 HG2 0.06 0.03 0.00 -0.04 1.67 1.72 1a69A1 ARG 149 HG3 0.03 0.02 -0.07 -0.04 1.67 1.61 1a69A1 ARG 149 HD2 0.02 -0.00 -0.05 -0.04 3.22 3.14 1a69A1 ARG 149 HD3 0.00 -0.03 -0.05 -0.04 3.22 3.10 1a69A1 VAL 150 H 0.02 0.24 0.23 -0.55 8.24 8.18 1a69A1 VAL 150 HA 0.02 0.23 1.07 -0.75 4.13 4.70 1a69A1 VAL 150 HB 0.02 0.00 0.18 -0.04 2.12 2.29 1a69A1 VAL 150 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.89 1a69A1 VAL 150 HG23 0.01 0.03 -0.10 -0.04 0.95 0.84 1a69A1 GLY 151 H 0.03 0.55 0.35 -0.55 8.43 8.81 1a69A1 GLY 151 HA2 0.04 0.11 0.47 -0.51 4.01 4.12 1a69A1 GLY 151 HA3 0.04 0.07 0.45 -0.51 4.01 4.06 1a69A1 ASN 152 H 0.05 0.27 0.21 -0.55 8.53 8.50 1a69A1 ASN 152 HA 0.06 0.16 0.90 -0.75 4.76 5.12 1a69A1 ASN 152 HB2 0.06 0.10 0.10 -0.04 2.88 3.09 1a69A1 ASN 152 HB3 0.08 -0.01 -0.11 -0.04 2.79 2.71 1a69A1 ASN 152 HD21 0.02 0.00 -0.08 -0.04 7.03 6.94 1a69A1 ASN 152 HD22 0.06 0.09 -0.05 -0.04 7.74 7.80 1a69A1 LEU 153 H 0.07 0.52 0.36 -0.55 8.37 8.77 1a69A1 LEU 153 HA 0.07 0.13 0.92 -0.75 4.35 4.71 1a69A1 LEU 153 HB2 0.04 0.07 0.14 -0.04 1.64 1.85 1a69A1 LEU 153 HB3 0.03 -0.13 0.02 -0.04 1.64 1.52 1a69A1 LEU 153 HG 0.05 0.05 -0.23 -0.04 1.64 1.46 1a69A1 LEU 153 HD13 0.02 -0.00 -0.12 -0.04 0.93 0.79 1a69A1 LEU 153 HD23 0.02 -0.02 -0.18 -0.04 0.89 0.67 1a69A1 PHE 154 H 0.15 0.52 0.32 -0.55 8.34 8.78 1a69A1 PHE 154 HA 0.00 0.17 0.91 -0.75 4.62 4.95 1a69A1 PHE 154 HB2 0.02 0.06 -0.16 -0.04 3.15 3.02 1a69A1 PHE 154 HB3 0.02 -0.02 0.07 -0.04 3.06 3.09 1a69A1 PHE 154 HD2 0.00 -0.01 -0.30 -0.04 7.28 6.94 1a69A1 PHE 154 HE2 -0.03 -0.01 -0.17 -0.04 7.38 7.13 1a69A1 PHE 154 HZ -0.04 0.02 -0.18 -0.04 7.32 7.08 1a69A1 SER 155 H -0.39 0.93 0.15 -0.55 8.46 8.61 1a69A1 SER 155 HA -0.02 0.06 0.51 -0.75 4.49 4.28 1a69A1 SER 155 HB2 -0.19 0.11 0.13 -0.04 3.95 3.96 1a69A1 SER 155 HB3 -0.10 -0.02 -0.23 -0.04 3.93 3.54 1a69A1 ALA 156 H 0.13 0.81 0.36 -0.55 8.40 9.15 1a69A1 ALA 156 HA 0.15 0.02 0.83 -0.75 4.34 4.60 1a69A1 ALA 156 HB3 0.24 0.03 -0.02 -0.04 1.41 1.61 1a69A1 ASP 157 H 0.09 0.12 0.15 -0.55 8.40 8.21 1a69A1 ASP 157 HA 0.04 0.12 0.73 -0.75 4.63 4.76 1a69A1 ASP 157 HB2 0.04 0.00 0.06 -0.04 2.71 2.77 1a69A1 ASP 157 HB3 0.04 0.09 -0.04 -0.04 2.70 2.75 1a69A1 LEU 158 H 0.09 0.01 -0.01 -0.55 8.37 7.92 1a69A1 LEU 158 HA 0.12 0.20 0.88 -0.75 4.35 4.80 1a69A1 LEU 158 HB2 0.06 -0.07 0.06 -0.04 1.64 1.65 1a69A1 LEU 158 HB3 0.08 0.02 -0.32 -0.04 1.64 1.39 1a69A1 LEU 158 HG 0.10 0.14 -0.08 -0.04 1.64 1.76 1a69A1 LEU 158 HD13 0.08 -0.01 -0.14 -0.04 0.93 0.82 1a69A1 LEU 158 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.88 1a69A1 PHE 159 H 0.22 0.24 0.01 -0.55 8.34 8.26 1a69A1 PHE 159 HA -0.05 0.06 0.33 -0.75 4.62 4.21 1a69A1 PHE 159 HB2 -0.08 0.01 0.04 -0.04 3.15 3.08 1a69A1 PHE 159 HB3 -0.24 0.01 0.05 -0.04 3.06 2.83 1a69A1 PHE 159 HD2 -0.93 -0.01 -0.16 -0.04 7.28 6.14 1a69A1 PHE 159 HE2 -0.20 0.00 -0.06 -0.04 7.38 7.08 1a69A1 PHE 159 HZ -0.08 0.00 -0.06 -0.04 7.32 7.15 1a69A1 TYR 160 H 0.26 0.05 -0.21 -0.55 8.29 7.84 1a69A1 TYR 160 HA 0.11 0.20 0.66 -0.75 4.56 4.76 1a69A1 TYR 160 HB2 0.12 -0.04 0.13 -0.04 3.06 3.24 1a69A1 TYR 160 HB3 0.10 0.08 0.05 -0.04 2.98 3.16 1a69A1 TYR 160 HD2 0.15 0.02 -0.01 -0.04 7.15 7.26 1a69A1 TYR 160 HE2 0.09 0.02 -0.03 -0.04 6.85 6.89 1a69A1 SER 161 H 0.07 0.30 -0.27 -0.55 8.46 8.01 1a69A1 SER 161 HA 0.05 0.08 0.47 -0.75 4.49 4.34 1a69A1 SER 161 HB2 -0.04 0.08 0.03 -0.04 3.95 3.98 1a69A1 SER 161 HB3 -0.10 0.05 0.00 -0.04 3.93 3.84 1a69A1 PRO 162 HA 0.03 0.19 0.55 -0.51 4.44 4.70 1a69A1 PRO 162 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 1a69A1 PRO 162 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 1a69A1 PRO 162 HG2 0.01 0.01 0.07 -0.04 2.03 2.09 1a69A1 PRO 162 HG3 0.03 0.08 0.07 -0.04 2.03 2.18 1a69A1 PRO 162 HD2 0.01 0.02 0.23 -0.04 3.68 3.90 1a69A1 PRO 162 HD3 0.06 0.31 0.24 -0.04 3.65 4.21 1a69A1 ASP 163 H -0.06 0.10 -0.21 -0.55 8.40 7.68 1a69A1 ASP 163 HA -0.05 0.20 0.88 -0.75 4.63 4.90 1a69A1 ASP 163 HB2 -0.06 0.08 0.03 -0.04 2.71 2.73 1a69A1 ASP 163 HB3 -0.13 -0.01 0.17 -0.04 2.70 2.68 1a69A1 GLY 164 H -0.03 0.36 0.03 -0.55 8.43 8.24 1a69A1 GLY 164 HA2 -0.06 0.12 0.39 -0.51 4.01 3.95 1a69A1 GLY 164 HA3 0.04 0.14 0.28 -0.51 4.01 3.96 1a69A1 GLU 165 H -0.05 0.14 -0.10 -0.55 8.60 8.04 1a69A1 GLU 165 HA -0.00 0.11 0.39 -0.75 4.29 4.04 1a69A1 GLU 165 HB2 -0.01 0.08 0.08 -0.04 2.09 2.20 1a69A1 GLU 165 HB3 -0.03 -0.00 0.08 -0.04 1.99 2.00 1a69A1 GLU 165 HG2 -0.04 -0.00 -0.22 -0.04 2.34 2.03 1a69A1 GLU 165 HG3 -0.03 -0.07 -0.36 -0.04 2.34 1.84 1a69A1 MET 166 H -0.21 0.24 -0.58 -0.55 8.47 7.37 1a69A1 MET 166 HA -0.14 0.05 0.35 -0.75 4.52 4.03 1a69A1 MET 166 HB2 -0.22 -0.02 0.06 -0.04 2.15 1.93 1a69A1 MET 166 HB3 -0.53 0.14 0.03 -0.04 2.03 1.63 1a69A1 MET 166 HG2 -0.30 -0.01 -0.03 -0.04 2.63 2.25 1a69A1 MET 166 HG3 -0.43 -0.04 -0.08 -0.04 2.56 1.97 1a69A1 MET 166 HE3 -0.05 -0.00 -0.07 -0.04 2.10 1.94 1a69A1 PHE 167 H -0.29 0.50 -0.36 -0.55 8.34 7.64 1a69A1 PHE 167 HA -0.15 0.01 0.43 -0.75 4.62 4.16 1a69A1 PHE 167 HB2 -0.06 0.16 0.09 -0.04 3.15 3.30 1a69A1 PHE 167 HB3 -0.09 -0.02 0.01 -0.04 3.06 2.93 1a69A1 PHE 167 HD2 -0.12 0.02 0.02 -0.04 7.28 7.15 1a69A1 PHE 167 HE2 -0.13 -0.00 -0.03 -0.04 7.38 7.18 1a69A1 PHE 167 HZ -0.16 0.04 0.00 -0.04 7.32 7.16 1a69A1 ASP 168 H 0.05 0.34 -0.18 -0.55 8.40 8.06 1a69A1 ASP 168 HA 0.05 0.07 0.42 -0.75 4.63 4.42 1a69A1 ASP 168 HB2 0.02 0.11 0.10 -0.04 2.71 2.91 1a69A1 ASP 168 HB3 0.03 0.01 0.05 -0.04 2.70 2.74 1a69A1 VAL 169 H 0.00 0.29 -0.30 -0.55 8.24 7.69 1a69A1 VAL 169 HA 0.12 0.08 0.45 -0.75 4.13 4.02 1a69A1 VAL 169 HB -0.02 0.10 0.10 -0.04 2.12 2.25 1a69A1 VAL 169 HG13 0.09 -0.00 -0.06 -0.04 0.97 0.95 1a69A1 VAL 169 HG23 0.02 0.03 -0.02 -0.04 0.95 0.95 1a69A1 MET 170 H -0.00 0.44 -0.17 -0.55 8.47 8.19 1a69A1 MET 170 HA 0.06 0.03 0.35 -0.75 4.52 4.21 1a69A1 MET 170 HB2 0.02 0.13 0.11 -0.04 2.15 2.38 1a69A1 MET 170 HB3 -0.01 -0.06 -0.08 -0.04 2.03 1.84 1a69A1 MET 170 HG2 -0.30 -0.06 -0.06 -0.04 2.63 2.18 1a69A1 MET 170 HG3 -0.28 0.25 0.00 -0.04 2.56 2.50 1a69A1 MET 170 HE3 -1.03 -0.02 -0.16 -0.04 2.10 0.85 1a69A1 GLU 171 H 0.05 0.54 -0.22 -0.55 8.60 8.43 1a69A1 GLU 171 HA 0.02 -0.01 0.32 -0.75 4.29 3.87 1a69A1 GLU 171 HB2 0.02 0.03 0.06 -0.04 2.09 2.15 1a69A1 GLU 171 HB3 0.03 0.11 0.14 -0.04 1.99 2.22 1a69A1 GLU 171 HG2 0.02 0.02 -0.19 -0.04 2.34 2.15 1a69A1 GLU 171 HG3 0.02 -0.08 -0.05 -0.04 2.34 2.19 1a69A1 LYS 172 H 0.04 0.51 -0.18 -0.55 8.42 8.23 1a69A1 LYS 172 HA -0.07 0.02 0.40 -0.75 4.32 3.92 1a69A1 LYS 172 HB2 -0.05 -0.02 0.11 -0.04 1.87 1.87 1a69A1 LYS 172 HB3 0.03 0.05 0.17 -0.04 1.79 2.00 1a69A1 LYS 172 HG2 -0.82 0.01 -0.21 -0.04 1.46 0.40 1a69A1 LYS 172 HG3 -0.36 -0.01 -0.01 -0.04 1.46 1.04 1a69A1 LYS 172 HD2 -0.08 -0.01 0.00 -0.04 1.69 1.56 1a69A1 LYS 172 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 1a69A1 LYS 172 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.84 1a69A1 LYS 172 HE3 -0.28 0.00 -0.03 -0.04 2.99 2.64 1a69A1 TYR 173 H 0.18 0.37 -0.36 -0.55 8.29 7.94 1a69A1 TYR 173 HA 0.02 0.16 0.71 -0.75 4.56 4.69 1a69A1 TYR 173 HB2 0.03 0.02 0.09 -0.04 3.06 3.15 1a69A1 TYR 173 HB3 0.03 -0.06 0.13 -0.04 2.98 3.04 1a69A1 TYR 173 HD2 0.02 0.16 0.04 -0.04 7.15 7.32 1a69A1 TYR 173 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.77 1a69A1 GLY 174 H 0.05 0.41 -0.59 -0.55 8.43 7.75 1a69A1 GLY 174 HA2 0.05 0.05 0.25 -0.51 4.01 3.85 1a69A1 GLY 174 HA3 0.06 0.02 0.40 -0.51 4.01 3.98 1a69A1 ILE 175 H 0.08 0.53 -0.10 -0.55 8.25 8.21 1a69A1 ILE 175 HA 0.07 0.09 0.49 -0.75 4.18 4.07 1a69A1 ILE 175 HB 0.11 -0.01 -0.20 -0.04 1.89 1.75 1a69A1 ILE 175 HG12 0.05 -0.06 -0.16 -0.04 1.49 1.28 1a69A1 ILE 175 HG13 0.03 -0.01 -0.17 -0.04 1.21 1.02 1a69A1 ILE 175 HG23 0.14 0.06 -0.08 -0.04 0.93 1.00 1a69A1 ILE 175 HD13 0.06 -0.04 -0.48 -0.04 0.88 0.38 1a69A1 LEU 176 H 0.04 0.49 0.33 -0.55 8.37 8.68 1a69A1 LEU 176 HA -0.03 0.06 0.49 -0.75 4.35 4.12 1a69A1 LEU 176 HB2 0.01 0.00 -0.05 -0.04 1.64 1.57 1a69A1 LEU 176 HB3 -0.02 -0.05 -0.07 -0.04 1.64 1.46 1a69A1 LEU 176 HG 0.03 0.10 0.09 -0.04 1.64 1.82 1a69A1 LEU 176 HD13 0.02 0.00 -0.34 -0.04 0.93 0.58 1a69A1 LEU 176 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 1a69A1 GLY 177 H 0.02 0.22 0.05 -0.55 8.43 8.18 1a69A1 GLY 177 HA2 -0.06 0.26 0.59 -0.51 4.01 4.29 1a69A1 GLY 177 HA3 -0.03 -0.02 0.13 -0.51 4.01 3.58 1a69A1 VAL 178 H -0.04 0.71 0.31 -0.55 8.24 8.67 1a69A1 VAL 178 HA 0.13 0.16 1.28 -0.75 4.13 4.95 1a69A1 VAL 178 HB 0.10 0.00 0.05 -0.04 2.12 2.23 1a69A1 VAL 178 HG13 -0.06 -0.02 0.02 -0.04 0.97 0.86 1a69A1 VAL 178 HG23 0.10 0.01 -0.05 -0.04 0.95 0.97 1a69A1 GLU 179 H 0.09 0.41 0.27 -0.55 8.60 8.83 1a69A1 GLU 179 HA 0.07 0.24 0.93 -0.75 4.29 4.78 1a69A1 GLU 179 HB2 0.05 -0.23 0.27 -0.04 2.09 2.14 1a69A1 GLU 179 HB3 0.04 0.30 0.11 -0.04 1.99 2.40 1a69A1 GLU 179 HG2 0.01 0.13 -0.15 -0.04 2.34 2.29 1a69A1 GLU 179 HG3 0.03 0.02 -0.08 -0.04 2.34 2.27 1a69A1 MET 180 H 0.05 0.14 0.18 -0.55 8.47 8.29 1a69A1 MET 180 HA 0.03 0.16 0.97 -0.75 4.52 4.92 1a69A1 MET 180 HB2 0.07 -0.10 0.12 -0.04 2.15 2.21 1a69A1 MET 180 HB3 0.06 0.10 0.28 -0.04 2.03 2.44 1a69A1 MET 180 HG2 0.13 0.15 -0.22 -0.04 2.63 2.65 1a69A1 MET 180 HG3 0.15 -0.13 -0.49 -0.04 2.56 2.05 1a69A1 MET 180 HE3 0.10 0.01 -0.08 -0.04 2.10 2.09 1a69A1 GLU 181 H -0.05 -0.07 0.10 -0.55 8.60 8.03 1a69A1 GLU 181 HA -0.10 0.12 0.47 -0.75 4.29 4.02 1a69A1 GLU 181 HB2 -0.28 0.05 -0.04 -0.04 2.09 1.78 1a69A1 GLU 181 HB3 -0.13 0.18 -0.24 -0.04 1.99 1.75 1a69A1 GLU 181 HG2 -0.11 -0.04 -0.11 -0.04 2.34 2.05 1a69A1 GLU 181 HG3 -0.53 0.18 -0.15 -0.04 2.34 1.80 1a69A1 ALA 182 H -0.14 -0.02 0.07 -0.55 8.40 7.76 1a69A1 ALA 182 HA -0.42 0.14 0.28 -0.75 4.34 3.59 1a69A1 ALA 182 HB3 -0.30 0.04 -0.03 -0.04 1.41 1.08 1a69A1 ALA 183 H -0.18 0.04 -0.22 -0.55 8.40 7.49 1a69A1 ALA 183 HA -0.04 0.15 0.31 -0.75 4.34 4.01 1a69A1 ALA 183 HB3 -0.08 0.04 -0.08 -0.04 1.41 1.25 1a69A1 GLY 184 H -0.13 0.14 -0.45 -0.55 8.43 7.45 1a69A1 GLY 184 HA2 -0.04 0.05 0.41 -0.51 4.01 3.92 1a69A1 GLY 184 HA3 -0.07 0.04 0.24 -0.51 4.01 3.70 1a69A1 ILE 185 H -0.17 0.43 -0.09 -0.55 8.25 7.88 1a69A1 ILE 185 HA -0.03 0.08 0.32 -0.75 4.18 3.80 1a69A1 ILE 185 HB -0.26 0.03 0.03 -0.04 1.89 1.65 1a69A1 ILE 185 HG12 -0.11 0.08 -0.12 -0.04 1.49 1.30 1a69A1 ILE 185 HG13 -0.19 -0.04 -0.11 -0.04 1.21 0.83 1a69A1 ILE 185 HG23 0.03 0.01 -0.22 -0.04 0.93 0.72 1a69A1 ILE 185 HD13 -0.21 -0.02 -0.17 -0.04 0.88 0.43 1a69A1 TYR 186 H -0.12 0.54 -0.20 -0.55 8.29 7.96 1a69A1 TYR 186 HA 0.05 0.07 0.29 -0.75 4.56 4.21 1a69A1 TYR 186 HB2 0.05 -0.02 -0.07 -0.04 3.06 2.98 1a69A1 TYR 186 HB3 0.07 0.06 -0.13 -0.04 2.98 2.94 1a69A1 TYR 186 HD2 0.00 0.01 -0.41 -0.04 7.15 6.72 1a69A1 TYR 186 HE2 -0.00 -0.06 -0.45 -0.04 6.85 6.30 1a69A1 GLY 187 H 0.12 0.29 -0.43 -0.55 8.43 7.85 1a69A1 GLY 187 HA2 0.01 0.05 0.37 -0.51 4.01 3.93 1a69A1 GLY 187 HA3 -0.01 0.00 0.24 -0.51 4.01 3.74 1a69A1 VAL 188 H 0.06 0.45 -0.19 -0.55 8.24 8.02 1a69A1 VAL 188 HA 0.17 0.04 0.39 -0.75 4.13 3.98 1a69A1 VAL 188 HB 0.06 0.06 0.09 -0.04 2.12 2.29 1a69A1 VAL 188 HG13 0.11 -0.00 -0.29 -0.04 0.97 0.74 1a69A1 VAL 188 HG23 0.05 0.02 0.01 -0.04 0.95 0.99 1a69A1 ALA 189 H 0.13 0.53 -0.20 -0.55 8.40 8.32 1a69A1 ALA 189 HA 0.13 0.05 0.22 -0.75 4.34 3.98 1a69A1 ALA 189 HB3 0.12 0.07 -0.11 -0.04 1.41 1.45 1a69A1 ALA 190 H 0.10 0.37 -0.32 -0.55 8.40 8.01 1a69A1 ALA 190 HA 0.07 0.06 0.51 -0.75 4.34 4.23 1a69A1 ALA 190 HB3 0.11 0.01 0.09 -0.04 1.41 1.58 1a69A1 GLU 191 H -0.01 0.39 -0.18 -0.55 8.60 8.26 1a69A1 GLU 191 HA -0.17 0.04 0.51 -0.75 4.29 3.92 1a69A1 GLU 191 HB2 -0.18 -0.06 0.09 -0.04 2.09 1.90 1a69A1 GLU 191 HB3 -0.06 0.03 0.17 -0.04 1.99 2.09 1a69A1 GLU 191 HG2 -1.45 0.04 -0.28 -0.04 2.34 0.62 1a69A1 GLU 191 HG3 -0.47 -0.01 0.04 -0.04 2.34 1.86 1a69A1 PHE 192 H 0.17 0.60 -0.15 -0.55 8.34 8.40 1a69A1 PHE 192 HA 0.01 0.17 0.87 -0.75 4.62 4.91 1a69A1 PHE 192 HB2 0.01 0.01 -0.04 -0.04 3.15 3.09 1a69A1 PHE 192 HB3 0.01 0.01 0.07 -0.04 3.06 3.11 1a69A1 PHE 192 HD2 -0.00 0.09 -0.01 -0.04 7.28 7.32 1a69A1 PHE 192 HE2 -0.01 -0.05 -0.04 -0.04 7.38 7.24 1a69A1 PHE 192 HZ -0.01 -0.05 -0.05 -0.04 7.32 7.17 1a69A1 GLY 193 H 0.05 0.13 -0.52 -0.55 8.43 7.54 1a69A1 GLY 193 HA2 0.05 -0.01 0.37 -0.51 4.01 3.91 1a69A1 GLY 193 HA3 0.05 -0.05 0.35 -0.51 4.01 3.85 1a69A1 ALA 194 H 0.09 0.64 0.20 -0.55 8.40 8.78 1a69A1 ALA 194 HA 0.06 0.23 0.88 -0.75 4.34 4.75 1a69A1 ALA 194 HB3 0.07 0.00 -0.08 -0.04 1.41 1.37 1a69A1 LYS 195 H 0.05 0.66 0.33 -0.55 8.42 8.90 1a69A1 LYS 195 HA 0.04 0.13 1.04 -0.75 4.32 4.77 1a69A1 LYS 195 HB2 0.03 0.12 0.20 -0.04 1.87 2.17 1a69A1 LYS 195 HB3 0.02 -0.12 0.06 -0.04 1.79 1.71 1a69A1 LYS 195 HG2 0.02 -0.13 0.02 -0.04 1.46 1.34 1a69A1 LYS 195 HG3 0.03 0.08 -0.28 -0.04 1.46 1.26 1a69A1 LYS 195 HD2 0.03 0.12 -0.00 -0.04 1.69 1.80 1a69A1 LYS 195 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.59 1a69A1 LYS 195 HE2 0.03 0.07 -0.06 -0.04 2.99 2.99 1a69A1 LYS 195 HE3 0.03 0.04 -0.02 -0.04 2.99 3.00 1a69A1 ALA 196 H 0.03 0.17 0.26 -0.55 8.40 8.32 1a69A1 ALA 196 HA 0.08 0.33 1.00 -0.75 4.34 5.00 1a69A1 ALA 196 HB3 0.19 -0.00 -0.11 -0.04 1.41 1.46 1a69A1 LEU 197 H 0.15 0.54 0.36 -0.55 8.37 8.87 1a69A1 LEU 197 HA 0.23 0.07 0.60 -0.75 4.35 4.50 1a69A1 LEU 197 HB2 0.03 0.05 -0.06 -0.04 1.64 1.61 1a69A1 LEU 197 HB3 0.04 0.03 -0.12 -0.04 1.64 1.56 1a69A1 LEU 197 HG 0.06 -0.03 -0.54 -0.04 1.64 1.08 1a69A1 LEU 197 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.82 1a69A1 LEU 197 HD23 -0.00 0.02 -0.24 -0.04 0.89 0.62 1a69A1 THR 198 H 0.23 0.31 0.17 -0.55 8.28 8.45 1a69A1 THR 198 HA 0.05 0.34 1.26 -0.75 4.39 5.28 1a69A1 THR 198 HB -0.03 0.01 0.08 -0.04 4.32 4.34 1a69A1 THR 198 HG23 -0.18 -0.02 -0.15 -0.04 1.22 0.83 1a69A1 ILE 199 H 0.02 0.86 0.37 -0.55 8.25 8.95 1a69A1 ILE 199 HA 0.01 0.22 1.05 -0.75 4.18 4.70 1a69A1 ILE 199 HB -0.01 0.01 0.08 -0.04 1.89 1.94 1a69A1 ILE 199 HG12 0.00 0.01 -0.18 -0.04 1.49 1.28 1a69A1 ILE 199 HG13 0.01 -0.09 -0.32 -0.04 1.21 0.77 1a69A1 ILE 199 HG23 -0.02 0.01 -0.11 -0.04 0.93 0.77 1a69A1 ILE 199 HD13 -0.02 0.02 -0.14 -0.04 0.88 0.70 1a69A1 CYS 200 H -0.02 0.76 0.35 -0.55 8.50 9.04 1a69A1 CYS 200 HA -0.03 0.38 0.97 -0.75 4.58 5.15 1a69A1 CYS 200 HB2 -0.03 -0.02 -0.22 -0.04 2.97 2.66 1a69A1 CYS 200 HB3 -0.04 -0.07 -0.36 -0.04 2.97 2.46 1a69A1 THR 201 H -0.16 0.44 0.38 -0.55 8.28 8.40 1a69A1 THR 201 HA -0.22 0.41 0.90 -0.75 4.39 4.73 1a69A1 THR 201 HB -1.04 -0.06 0.10 -0.04 4.32 3.28 1a69A1 THR 201 HG23 -0.71 0.05 -0.19 -0.04 1.22 0.33 1a69A1 VAL 202 H -0.16 0.71 0.11 -0.55 8.24 8.35 1a69A1 VAL 202 HA -0.11 0.14 0.50 -0.75 4.13 3.90 1a69A1 VAL 202 HB -0.08 -0.15 0.23 -0.04 2.12 2.08 1a69A1 VAL 202 HG13 -0.06 0.01 -0.11 -0.04 0.97 0.77 1a69A1 VAL 202 HG23 -0.08 0.06 -0.11 -0.04 0.95 0.78 1a69A1 SER 203 H -0.06 0.46 0.54 -0.55 8.46 8.85 1a69A1 SER 203 HA 0.03 0.17 0.96 -0.75 4.49 4.89 1a69A1 SER 203 HB2 0.26 -0.05 0.22 -0.04 3.95 4.34 1a69A1 SER 203 HB3 0.11 0.05 0.15 -0.04 3.93 4.20 1a69A1 ASP 204 H -0.02 0.26 0.14 -0.55 8.40 8.23 1a69A1 ASP 204 HA 0.05 0.28 0.22 -0.75 4.63 4.43 1a69A1 ASP 204 HB2 0.06 -0.04 -0.07 -0.04 2.71 2.62 1a69A1 ASP 204 HB3 0.07 0.21 0.21 -0.04 2.70 3.15 1a69A1 HIS 205 H 0.09 0.12 -0.00 -0.55 8.41 8.07 1a69A1 HIS 205 HA -0.11 0.23 1.11 -0.75 4.63 5.11 1a69A1 HIS 205 HB2 -0.06 0.10 0.04 -0.04 3.26 3.30 1a69A1 HIS 205 HB3 -0.09 -0.27 0.22 -0.04 3.20 3.02 1a69A1 HIS 205 HD2 -0.08 0.16 0.01 -0.04 6.97 7.02 1a69A1 HIS 205 HE1 -0.11 0.13 -0.22 -0.04 7.75 7.50 1a69A1 ILE 206 H -0.39 0.51 0.20 -0.55 8.25 8.01 1a69A1 ILE 206 HA -0.18 0.06 0.37 -0.75 4.18 3.67 1a69A1 ILE 206 HB -0.54 0.11 0.07 -0.04 1.89 1.48 1a69A1 ILE 206 HG12 -0.67 0.04 0.01 -0.04 1.49 0.83 1a69A1 ILE 206 HG13 -0.32 -0.07 -0.04 -0.04 1.21 0.74 1a69A1 ILE 206 HG23 -1.00 0.01 -0.10 -0.04 0.93 -0.20 1a69A1 ILE 206 HD13 -0.39 -0.01 -0.14 -0.04 0.88 0.30 1a69A1 ARG 207 H 0.16 0.07 -0.23 -0.55 8.46 7.91 1a69A1 ARG 207 HA -0.19 0.17 0.63 -0.75 4.34 4.20 1a69A1 ARG 207 HB2 0.34 -0.00 0.06 -0.04 1.90 2.25 1a69A1 ARG 207 HB3 -0.05 0.04 -0.07 -0.04 1.80 1.68 1a69A1 ARG 207 HG2 0.03 0.07 -0.01 -0.04 1.67 1.72 1a69A1 ARG 207 HG3 -0.04 0.01 0.00 -0.04 1.67 1.61 1a69A1 ARG 207 HD2 -0.11 0.03 -0.13 -0.04 3.22 2.97 1a69A1 ARG 207 HD3 -0.13 -0.08 -0.05 -0.04 3.22 2.92 1a69A1 THR 208 H -0.00 -0.05 -0.04 -0.55 8.28 7.64 1a69A1 THR 208 HA -0.15 0.21 0.65 -0.75 4.39 4.35 1a69A1 THR 208 HB -0.11 0.06 0.03 -0.04 4.32 4.27 1a69A1 THR 208 HG23 -0.36 0.01 -0.01 -0.04 1.22 0.82 1a69A1 HIS 209 H -0.02 0.37 0.07 -0.55 8.41 8.28 1a69A1 HIS 209 HA 0.01 0.05 0.30 -0.75 4.63 4.24 1a69A1 HIS 209 HB2 0.01 0.36 0.34 -0.04 3.26 3.93 1a69A1 HIS 209 HB3 0.02 -0.09 0.27 -0.04 3.20 3.35 1a69A1 HIS 209 HD2 -0.03 -0.11 -0.02 -0.04 6.97 6.76 1a69A1 HIS 209 HE1 0.01 -0.05 -0.00 -0.04 7.75 7.66 1a69A1 GLU 210 H 0.08 -0.06 0.05 -0.55 8.60 8.13 1a69A1 GLU 210 HA 0.05 0.26 0.62 -0.75 4.29 4.47 1a69A1 GLU 210 HB2 0.05 -0.14 0.17 -0.04 2.09 2.12 1a69A1 GLU 210 HB3 0.03 0.05 0.16 -0.04 1.99 2.19 1a69A1 GLU 210 HG2 0.01 0.11 -0.06 -0.04 2.34 2.36 1a69A1 GLU 210 HG3 -0.02 -0.06 -0.10 -0.04 2.34 2.13 1a69A1 GLN 211 H 0.08 0.34 -0.26 -0.55 8.47 8.09 1a69A1 GLN 211 HA 0.07 0.14 0.84 -0.75 4.36 4.66 1a69A1 GLN 211 HB2 0.08 0.14 0.03 -0.04 2.15 2.36 1a69A1 GLN 211 HB3 0.09 -0.09 0.10 -0.04 2.02 2.08 1a69A1 GLN 211 HG2 0.09 -0.05 -0.03 -0.04 2.40 2.37 1a69A1 GLN 211 HG3 0.08 0.08 0.05 -0.04 2.39 2.56 1a69A1 GLN 211 HE21 0.05 -0.01 0.00 -0.04 6.97 6.97 1a69A1 GLN 211 HE22 0.04 0.00 0.00 -0.04 7.69 7.69 1a69A1 THR 212 H 0.09 0.47 0.37 -0.55 8.28 8.66 1a69A1 THR 212 HA 0.05 0.14 0.66 -0.75 4.39 4.49 1a69A1 THR 212 HB 0.09 -0.14 0.22 -0.04 4.32 4.45 1a69A1 THR 212 HG23 0.11 0.05 0.06 -0.04 1.22 1.40 1a69A1 THR 213 H 0.02 0.09 0.19 -0.55 8.28 8.03 1a69A1 THR 213 HA 0.01 0.27 0.72 -0.75 4.39 4.64 1a69A1 THR 213 HB -0.01 0.04 0.17 -0.04 4.32 4.48 1a69A1 THR 213 HG23 0.00 0.06 0.06 -0.04 1.22 1.30 1a69A1 ALA 214 H -0.02 0.22 0.17 -0.55 8.40 8.23 1a69A1 ALA 214 HA -0.04 0.11 0.42 -0.75 4.34 4.06 1a69A1 ALA 214 HB3 -0.03 0.04 0.10 -0.04 1.41 1.47 1a69A1 ALA 215 H -0.05 0.13 -0.02 -0.55 8.40 7.91 1a69A1 ALA 215 HA -0.10 0.11 0.31 -0.75 4.34 3.91 1a69A1 ALA 215 HB3 -0.06 0.03 0.04 -0.04 1.41 1.38 1a69A1 GLU 216 H -0.09 -0.05 -0.67 -0.55 8.60 7.24 1a69A1 GLU 216 HA -0.16 0.09 0.35 -0.75 4.29 3.82 1a69A1 GLU 216 HB2 -0.05 -0.06 0.17 -0.04 2.09 2.12 1a69A1 GLU 216 HB3 -0.08 0.02 0.15 -0.04 1.99 2.03 1a69A1 GLU 216 HG2 0.04 0.06 0.05 -0.04 2.34 2.45 1a69A1 GLU 216 HG3 -0.04 0.05 0.05 -0.04 2.34 2.37 1a69A1 ARG 217 H -0.20 0.49 0.07 -0.55 8.46 8.27 1a69A1 ARG 217 HA -1.62 -0.04 0.33 -0.75 4.34 2.26 1a69A1 ARG 217 HB2 -0.12 0.05 0.01 -0.04 1.90 1.80 1a69A1 ARG 217 HB3 0.00 -0.08 0.10 -0.04 1.80 1.78 1a69A1 ARG 217 HG2 0.21 -0.07 0.07 -0.04 1.67 1.84 1a69A1 ARG 217 HG3 -0.04 0.45 0.14 -0.04 1.67 2.18 1a69A1 ARG 217 HD2 0.01 -0.04 -0.08 -0.04 3.22 3.07 1a69A1 ARG 217 HD3 0.10 -0.09 -0.01 -0.04 3.22 3.18 1a69A1 GLN 218 H -0.26 0.39 -0.76 -0.55 8.47 7.29 1a69A1 GLN 218 HA -0.20 -0.04 0.55 -0.75 4.36 3.92 1a69A1 GLN 218 HB2 -0.13 0.03 -0.02 -0.04 2.15 1.99 1a69A1 GLN 218 HB3 -0.17 0.10 0.01 -0.04 2.02 1.92 1a69A1 GLN 218 HG2 -0.11 0.10 -0.15 -0.04 2.40 2.20 1a69A1 GLN 218 HG3 -0.08 -0.18 -0.09 -0.04 2.39 2.00 1a69A1 GLN 218 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.87 1a69A1 GLN 218 HE22 -0.03 0.08 -0.07 -0.04 7.69 7.63 1a69A1 THR 219 H -0.41 0.60 0.18 -0.55 8.28 8.10 1a69A1 THR 219 HA -1.21 0.16 0.73 -0.75 4.39 3.31 1a69A1 THR 219 HB -0.85 -0.01 0.10 -0.04 4.32 3.52 1a69A1 THR 219 HG23 -0.36 -0.03 -0.26 -0.04 1.22 0.53 1a69A1 THR 220 H -0.46 0.74 0.25 -0.55 8.28 8.26 1a69A1 THR 220 HA -0.09 0.20 0.74 -0.75 4.39 4.49 1a69A1 THR 220 HB -0.15 -0.02 0.11 -0.04 4.32 4.22 1a69A1 THR 220 HG23 -0.32 0.07 -0.34 -0.04 1.22 0.58 1a69A1 PHE 221 H -0.46 0.17 -0.15 -0.55 8.34 7.34 1a69A1 PHE 221 HA 0.02 0.08 0.52 -0.75 4.62 4.48 1a69A1 PHE 221 HB2 0.00 0.08 0.10 -0.04 3.15 3.29 1a69A1 PHE 221 HB3 0.00 -0.06 0.03 -0.04 3.06 2.99 1a69A1 PHE 221 HD2 -0.01 0.04 -0.14 -0.04 7.28 7.13 1a69A1 PHE 221 HE2 -0.01 -0.03 -0.03 -0.04 7.38 7.27 1a69A1 PHE 221 HZ -0.00 -0.04 0.03 -0.04 7.32 7.27 1a69A1 ASN 222 H 0.19 0.55 0.21 -0.55 8.53 8.94 1a69A1 ASN 222 HA 0.25 0.14 0.54 -0.75 4.76 4.94 1a69A1 ASN 222 HB2 0.22 0.00 0.07 -0.04 2.88 3.13 1a69A1 ASN 222 HB3 0.49 0.02 0.01 -0.04 2.79 3.28 1a69A1 ASN 222 HD21 0.17 0.08 0.06 -0.04 7.03 7.30 1a69A1 ASN 222 HD22 0.15 -0.05 0.08 -0.04 7.74 7.88 1a69A1 ASP 223 H 0.12 0.15 0.03 -0.55 8.40 8.15 1a69A1 ASP 223 HA 0.06 0.13 0.35 -0.75 4.63 4.41 1a69A1 ASP 223 HB2 0.04 -0.04 0.09 -0.04 2.71 2.77 1a69A1 ASP 223 HB3 0.02 0.06 -0.09 -0.04 2.70 2.65 1a69A1 MET 224 H 0.03 0.10 -0.32 -0.55 8.47 7.74 1a69A1 MET 224 HA -0.03 0.08 0.30 -0.75 4.52 4.12 1a69A1 MET 224 HB2 -0.03 0.01 -0.11 -0.04 2.15 1.98 1a69A1 MET 224 HB3 -0.02 -0.03 -0.08 -0.04 2.03 1.86 1a69A1 MET 224 HG2 0.04 0.10 -0.24 -0.04 2.63 2.49 1a69A1 MET 224 HG3 -0.01 -0.01 -0.40 -0.04 2.56 2.09 1a69A1 MET 224 HE3 0.20 0.03 -0.20 -0.04 2.10 2.09 1a69A1 ILE 225 H -0.04 0.19 -0.56 -0.55 8.25 7.29 1a69A1 ILE 225 HA -0.19 0.01 0.35 -0.75 4.18 3.59 1a69A1 ILE 225 HB -0.62 0.14 0.09 -0.04 1.89 1.45 1a69A1 ILE 225 HG12 0.01 0.05 0.11 -0.04 1.49 1.61 1a69A1 ILE 225 HG13 0.06 -0.01 0.00 -0.04 1.21 1.22 1a69A1 ILE 225 HG23 -0.68 -0.01 -0.08 -0.04 0.93 0.11 1a69A1 ILE 225 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 1a69A1 LYS 226 H -0.15 0.59 -0.07 -0.55 8.42 8.23 1a69A1 LYS 226 HA -0.20 0.02 0.35 -0.75 4.32 3.74 1a69A1 LYS 226 HB2 0.00 0.11 0.13 -0.04 1.87 2.07 1a69A1 LYS 226 HB3 0.03 -0.01 -0.03 -0.04 1.79 1.75 1a69A1 ILE 227 H -0.06 0.50 -0.20 -0.55 8.25 7.94 1a69A1 ILE 227 HA -0.03 0.02 0.23 -0.75 4.18 3.65 1a69A1 ILE 227 HB -0.04 0.07 0.05 -0.04 1.89 1.93 1a69A1 ILE 227 HG12 -0.01 -0.02 -0.12 -0.04 1.49 1.29 1a69A1 ILE 227 HG13 -0.01 0.04 -0.03 -0.04 1.21 1.17 1a69A1 ILE 227 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.66 1a69A1 ILE 227 HD13 -0.01 -0.03 -0.18 -0.04 0.88 0.62 1a69A1 ALA 228 H -0.10 0.51 -0.27 -0.55 8.40 8.00 1a69A1 ALA 228 HA -0.06 -0.02 0.31 -0.75 4.34 3.82 1a69A1 ALA 228 HB3 -0.09 0.02 0.02 -0.04 1.41 1.31 1a69A1 LEU 229 H -0.24 0.68 -0.10 -0.55 8.37 8.16 1a69A1 LEU 229 HA -0.24 -0.00 0.35 -0.75 4.35 3.70 1a69A1 LEU 229 HB2 -0.53 0.07 0.12 -0.04 1.64 1.26 1a69A1 LEU 229 HB3 -1.31 -0.04 -0.05 -0.04 1.64 0.20 1a69A1 LEU 229 HG -0.41 0.04 0.00 -0.04 1.64 1.23 1a69A1 LEU 229 HD13 -0.71 -0.01 -0.14 -0.04 0.93 0.03 1a69A1 LEU 229 HD23 -0.42 -0.02 -0.10 -0.04 0.89 0.31 1a69A1 GLU 230 H -0.09 0.84 -0.05 -0.55 8.60 8.76 1a69A1 GLU 230 HA 0.10 -0.00 0.41 -0.75 4.29 4.05 1a69A1 GLU 230 HB2 0.01 0.09 0.05 -0.04 2.09 2.19 1a69A1 GLU 230 HB3 0.04 -0.06 -0.02 -0.04 1.99 1.91 1a69A1 GLU 230 HG2 0.09 0.04 0.02 -0.04 2.34 2.45 1a69A1 GLU 230 HG3 0.07 -0.01 -0.06 -0.04 2.34 2.30 1a69A1 SER 231 H -0.04 0.61 -0.32 -0.55 8.46 8.17 1a69A1 SER 231 HA -0.01 0.02 0.30 -0.75 4.49 4.05 1a69A1 SER 231 HB2 -0.03 -0.17 -0.30 -0.04 3.95 3.41 1a69A1 SER 231 HB3 -0.03 0.16 -0.01 -0.04 3.93 4.01 1a69A1 VAL 232 H -0.02 0.47 -0.35 -0.55 8.24 7.78 1a69A1 VAL 232 HA 0.00 -0.01 0.36 -0.75 4.13 3.73 1a69A1 VAL 232 HB 0.01 0.22 0.12 -0.04 2.12 2.43 1a69A1 VAL 232 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.78 1a69A1 VAL 232 HG23 -0.02 0.05 -0.05 -0.04 0.95 0.90 1a69A1 LEU 233 H 0.05 0.36 -0.15 -0.55 8.37 8.09 1a69A1 LEU 233 HA 0.05 0.04 0.38 -0.75 4.35 4.06 1a69A1 LEU 233 HB2 0.07 0.12 0.11 -0.04 1.64 1.90 1a69A1 LEU 233 HB3 0.05 -0.04 0.04 -0.04 1.64 1.66 1a69A1 LEU 233 HG 0.17 0.14 0.07 -0.04 1.64 1.97 1a69A1 LEU 233 HD13 0.17 -0.02 -0.03 -0.04 0.93 1.01 1a69A1 LEU 233 HD23 0.11 0.01 -0.01 -0.04 0.89 0.96 1a69A1 LEU 234 H 0.02 0.40 -0.30 -0.55 8.37 7.94 1a69A1 LEU 234 HA 0.01 -0.01 0.37 -0.75 4.35 3.96 1a69A1 LEU 234 HB2 -0.00 0.13 0.14 -0.04 1.64 1.87 1a69A1 LEU 234 HB3 -0.01 -0.04 -0.06 -0.04 1.64 1.48 1a69A1 LEU 234 HG 0.00 -0.05 0.00 -0.04 1.64 1.55 1a69A1 LEU 234 HD13 0.02 0.05 -0.04 -0.04 0.93 0.91 1a69A1 LEU 234 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.78 1a69A1 GLY 235 H 0.00 0.41 -0.24 -0.55 8.43 8.06 1a69A1 GLY 235 HA2 -0.00 -0.04 0.31 -0.51 4.01 3.77 1a69A1 GLY 235 HA3 0.00 -0.04 0.24 -0.51 4.01 3.71 1a69A1 ASP 236 H 0.02 0.26 -0.52 -0.55 8.40 7.61 1a69A1 ASP 236 HA 0.02 -0.00 0.49 -0.75 4.63 4.38 1a69A1 ASP 236 HB2 0.03 0.15 0.18 -0.04 2.71 3.03 1a69A1 ASP 236 HB3 0.02 -0.08 -0.02 -0.04 2.70 2.58 1a69A1 LYS 237 H 0.02 0.36 -0.10 -0.55 8.42 8.13 1a69A1 LYS 237 HA 0.01 0.03 0.26 -0.75 4.32 3.87