============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 6 0.840 62.034 59.515 19.177 -99.200 -91.000 PHE 28 1.000 66.124 62.757 30.108 -99.200 -91.000 HIS 40 0.900 47.824 55.022 7.026 -99.200 -91.000 PHE 45 1.000 59.865 53.229 17.833 -99.200 -91.000 PHE 51 1.000 64.448 43.306 16.897 -99.200 -91.000 PHE 65 1.000 67.128 48.477 18.253 -99.200 -91.000 TYR 73 0.840 75.889 55.109 23.124 -99.200 -91.000 TYR 78 0.840 76.791 61.143 26.789 -99.200 -91.000 TRP 98 1.040 74.865 40.601 41.818 -99.200 -91.000 TRP6 98 1.020 72.906 39.654 42.739 -99.200 -91.000 HIS 104 0.900 68.911 36.927 31.067 -99.200 -91.000 HIS 105 0.900 67.896 34.606 37.365 -99.200 -91.000 PHE 106 1.000 63.607 43.481 40.156 -99.200 -91.000 TYR 107 0.840 61.735 43.416 32.136 -99.200 -91.000 PHE 115 1.000 49.619 43.248 31.404 -99.200 -91.000 HIS 135 0.900 55.850 35.617 36.260 -99.200 -91.000 TYR 146 0.840 68.103 40.872 43.441 -99.200 -91.000 HIS 149 0.900 75.291 40.385 46.252 -99.200 -91.000 TYR 155 0.840 74.485 51.283 47.117 -99.200 -91.000 PHE 161 1.000 72.833 54.014 42.169 -99.200 -91.000 HIS 168 0.900 68.156 45.356 40.088 -99.200 -91.000 TYR 171 0.840 59.589 46.877 35.258 -99.200 -91.000 TYR 174 0.840 55.986 52.335 37.202 -99.200 -91.000 HIS 189 0.900 70.188 42.530 55.221 -99.200 -91.000 TRP 193 1.040 69.948 47.665 46.661 -99.200 -91.000 TRP6 193 1.020 68.398 46.546 45.244 -99.200 -91.000 TRP 194 1.040 62.270 50.645 47.425 -99.200 -91.000 TRP6 194 1.020 62.545 51.761 45.338 -99.200 -91.000 PHE 203 1.000 64.078 56.229 41.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aw9A1 ALA 2 HA 0.04 -0.04 0.13 -0.75 4.34 3.71 1aw9A1 ALA 2 HB3 0.06 -0.03 0.00 -0.04 1.41 1.40 1aw9A1 PRO 3 HA 0.05 0.18 0.36 -0.51 4.44 4.52 1aw9A1 PRO 3 HB2 0.02 -0.02 0.05 -0.04 2.28 2.29 1aw9A1 PRO 3 HB3 0.01 -0.00 -0.10 -0.04 2.02 1.88 1aw9A1 PRO 3 HG2 0.01 -0.00 0.02 -0.04 2.03 2.02 1aw9A1 PRO 3 HG3 0.00 0.03 -0.01 -0.04 2.03 2.01 1aw9A1 PRO 3 HD2 0.03 0.06 0.13 -0.04 3.68 3.87 1aw9A1 PRO 3 HD3 0.03 0.09 0.11 -0.04 3.65 3.83 1aw9A1 LEU 4 H 0.10 0.69 0.49 -0.55 8.37 9.10 1aw9A1 LEU 4 HA 0.09 0.12 0.58 -0.75 4.35 4.39 1aw9A1 LEU 4 HB2 0.13 0.09 0.15 -0.04 1.64 1.97 1aw9A1 LEU 4 HB3 0.08 -0.09 -0.06 -0.04 1.64 1.53 1aw9A1 LEU 4 HG 0.12 -0.07 0.00 -0.04 1.64 1.66 1aw9A1 LEU 4 HD13 0.10 0.02 0.06 -0.04 0.93 1.06 1aw9A1 LEU 4 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.73 1aw9A1 LYS 5 H 0.07 0.39 0.30 -0.55 8.42 8.63 1aw9A1 LYS 5 HA -0.03 0.21 1.03 -0.75 4.32 4.78 1aw9A1 LYS 5 HB2 0.03 -0.05 0.24 -0.04 1.87 2.04 1aw9A1 LYS 5 HB3 -0.38 -0.02 0.02 -0.04 1.79 1.37 1aw9A1 LYS 5 HG2 -0.04 0.03 -0.03 -0.04 1.46 1.39 1aw9A1 LYS 5 HG3 0.03 0.11 -0.04 -0.04 1.46 1.52 1aw9A1 LYS 5 HD2 0.04 0.02 -0.02 -0.04 1.69 1.69 1aw9A1 LYS 5 HD3 0.10 -0.03 0.00 -0.04 1.68 1.71 1aw9A1 LYS 5 HE2 -0.30 -0.02 -0.05 -0.04 2.99 2.58 1aw9A1 LYS 5 HE3 -0.06 0.02 -0.04 -0.04 2.99 2.87 1aw9A1 LEU 6 H -0.03 0.81 0.30 -0.55 8.37 8.91 1aw9A1 LEU 6 HA 0.04 0.20 0.98 -0.75 4.35 4.82 1aw9A1 LEU 6 HB2 -0.04 -0.01 -0.10 -0.04 1.64 1.45 1aw9A1 LEU 6 HB3 0.07 0.02 0.11 -0.04 1.64 1.80 1aw9A1 LEU 6 HG 0.03 -0.02 -0.30 -0.04 1.64 1.31 1aw9A1 LEU 6 HD13 0.02 0.02 -0.06 -0.04 0.93 0.87 1aw9A1 LEU 6 HD23 -0.09 0.01 -0.16 -0.04 0.89 0.62 1aw9A1 TYR 7 H 0.21 0.66 0.29 -0.55 8.29 8.90 1aw9A1 TYR 7 HA 0.05 0.39 0.85 -0.75 4.56 5.09 1aw9A1 TYR 7 HB2 0.20 -0.08 0.23 -0.04 3.06 3.36 1aw9A1 TYR 7 HB3 0.05 -0.04 0.01 -0.04 2.98 2.95 1aw9A1 TYR 7 HD2 0.10 0.04 -0.14 -0.04 7.15 7.11 1aw9A1 TYR 7 HE2 0.08 0.02 -0.07 -0.04 6.85 6.83 1aw9A1 GLY 8 H 0.06 0.80 0.22 -0.55 8.43 8.96 1aw9A1 GLY 8 HA2 -0.02 -0.07 0.32 -0.51 4.01 3.73 1aw9A1 GLY 8 HA3 0.03 0.09 0.65 -0.51 4.01 4.27 1aw9A1 MET 9 H 0.00 0.07 0.17 -0.55 8.47 8.16 1aw9A1 MET 9 HA 0.02 0.21 0.62 -0.75 4.52 4.62 1aw9A1 MET 9 HB2 0.01 -0.05 0.23 -0.04 2.15 2.30 1aw9A1 MET 9 HB3 0.02 -0.17 0.02 -0.04 2.03 1.86 1aw9A1 MET 9 HG2 0.01 0.11 0.09 -0.04 2.63 2.81 1aw9A1 MET 9 HG3 0.00 -0.02 0.08 -0.04 2.56 2.58 1aw9A1 MET 9 HE3 0.03 0.03 0.00 -0.04 2.10 2.12 1aw9A1 PRO 10 HA 0.05 0.06 0.30 -0.51 4.44 4.34 1aw9A1 PRO 10 HB2 0.04 0.14 0.07 -0.04 2.28 2.49 1aw9A1 PRO 10 HB3 0.04 0.06 0.10 -0.04 2.02 2.18 1aw9A1 PRO 10 HG2 0.03 0.03 0.12 -0.04 2.03 2.16 1aw9A1 PRO 10 HG3 0.02 0.10 0.12 -0.04 2.03 2.23 1aw9A1 PRO 10 HD2 0.02 0.02 0.29 -0.04 3.68 3.97 1aw9A1 PRO 10 HD3 0.03 0.27 0.16 -0.04 3.65 4.06 1aw9A1 LEU 11 H 0.04 -0.03 -0.50 -0.55 8.37 7.34 1aw9A1 LEU 11 HA 0.12 0.24 0.60 -0.75 4.35 4.56 1aw9A1 LEU 11 HB2 0.06 -0.08 -0.01 -0.04 1.64 1.56 1aw9A1 LEU 11 HB3 0.11 0.01 -0.03 -0.04 1.64 1.69 1aw9A1 LEU 11 HG 0.05 -0.05 -0.13 -0.04 1.64 1.47 1aw9A1 LEU 11 HD13 0.04 0.04 -0.02 -0.04 0.93 0.94 1aw9A1 LEU 11 HD23 0.08 0.04 -0.24 -0.04 0.89 0.73 1aw9A1 SER 12 H 0.02 0.25 -0.20 -0.55 8.46 8.00 1aw9A1 SER 12 HA -0.07 0.18 0.53 -0.75 4.49 4.39 1aw9A1 SER 12 HB2 0.00 0.06 0.11 -0.04 3.95 4.09 1aw9A1 SER 12 HB3 0.01 0.18 0.21 -0.04 3.93 4.29 1aw9A1 PRO 13 HA -0.32 0.13 0.25 -0.51 4.44 4.00 1aw9A1 PRO 13 HB2 -0.98 -0.02 -0.07 -0.04 2.28 1.17 1aw9A1 PRO 13 HB3 -1.12 0.05 -0.07 -0.04 2.02 0.83 1aw9A1 PRO 13 HG2 -0.89 0.02 0.04 -0.04 2.03 1.16 1aw9A1 PRO 13 HG3 -2.21 0.18 0.08 -0.04 2.03 0.04 1aw9A1 PRO 13 HD2 -0.22 0.02 0.17 -0.04 3.68 3.61 1aw9A1 PRO 13 HD3 -0.32 0.31 0.32 -0.04 3.65 3.92 1aw9A1 ASN 14 H -0.03 0.10 -0.57 -0.55 8.53 7.48 1aw9A1 ASN 14 HD21 0.33 0.02 -0.00 -0.04 7.03 7.33 1aw9A1 ASN 14 HD22 0.14 0.03 0.01 -0.04 7.74 7.89 1aw9A1 ASN 14 HA 0.09 0.11 0.56 -0.75 4.76 4.77 1aw9A1 ASN 14 HB2 0.06 0.03 0.03 -0.04 2.88 2.96 1aw9A1 ASN 14 HB3 0.04 0.01 0.07 -0.04 2.79 2.88 1aw9A1 VAL 15 H 0.00 0.31 -0.24 -0.55 8.24 7.76 1aw9A1 VAL 15 HA 0.03 0.04 0.44 -0.75 4.13 3.89 1aw9A1 VAL 15 HB 0.03 0.26 0.06 -0.04 2.12 2.43 1aw9A1 VAL 15 HG13 0.04 0.01 -0.34 -0.04 0.97 0.64 1aw9A1 VAL 15 HG23 0.03 -0.05 -0.07 -0.04 0.95 0.82 1aw9A1 VAL 16 H 0.02 0.52 -0.14 -0.55 8.24 8.09 1aw9A1 VAL 16 HA 0.08 0.07 0.24 -0.75 4.13 3.76 1aw9A1 VAL 16 HB 0.07 -0.03 0.00 -0.04 2.12 2.12 1aw9A1 VAL 16 HG13 0.19 0.00 -0.11 -0.04 0.97 1.01 1aw9A1 VAL 16 HG23 0.12 0.06 -0.16 -0.04 0.95 0.93 1aw9A1 ARG 17 H 0.06 0.34 -0.56 -0.55 8.46 7.75 1aw9A1 ARG 17 HA 0.13 0.01 0.39 -0.75 4.34 4.12 1aw9A1 ARG 17 HB2 0.12 0.05 0.11 -0.04 1.90 2.14 1aw9A1 ARG 17 HB3 0.06 0.09 0.00 -0.04 1.80 1.91 1aw9A1 ARG 17 HG2 0.05 -0.03 -0.18 -0.04 1.67 1.47 1aw9A1 ARG 17 HG3 0.09 0.06 0.08 -0.04 1.67 1.86 1aw9A1 ARG 17 HD2 -0.01 -0.11 -0.11 -0.04 3.22 2.95 1aw9A1 ARG 17 HD3 -0.00 -0.05 -0.03 -0.04 3.22 3.09 1aw9A1 VAL 18 H 0.03 0.37 -0.42 -0.55 8.24 7.66 1aw9A1 VAL 18 HA -0.00 0.07 0.62 -0.75 4.13 4.06 1aw9A1 VAL 18 HB -0.03 0.13 0.06 -0.04 2.12 2.24 1aw9A1 VAL 18 HG13 -0.07 -0.01 -0.20 -0.04 0.97 0.65 1aw9A1 VAL 18 HG23 0.02 0.04 0.01 -0.04 0.95 0.98 1aw9A1 ALA 19 H -0.03 0.54 -0.06 -0.55 8.40 8.31 1aw9A1 ALA 19 HA -0.39 0.03 0.24 -0.75 4.34 3.47 1aw9A1 ALA 19 HB3 0.09 0.04 -0.01 -0.04 1.41 1.48 1aw9A1 THR 20 H 0.09 0.50 -0.44 -0.55 8.28 7.88 1aw9A1 THR 20 HA 0.20 0.02 0.24 -0.75 4.39 4.10 1aw9A1 THR 20 HB 0.15 0.17 0.05 -0.04 4.32 4.66 1aw9A1 THR 20 HG23 0.27 0.00 -0.10 -0.04 1.22 1.35 1aw9A1 VAL 21 H 0.06 0.32 -0.34 -0.55 8.24 7.73 1aw9A1 VAL 21 HA 0.09 -0.01 0.38 -0.75 4.13 3.84 1aw9A1 VAL 21 HB 0.02 0.11 0.12 -0.04 2.12 2.32 1aw9A1 VAL 21 HG13 0.04 0.01 -0.10 -0.04 0.97 0.87 1aw9A1 VAL 21 HG23 0.06 -0.01 -0.02 -0.04 0.95 0.94 1aw9A1 LEU 22 H -0.09 0.51 -0.29 -0.55 8.37 7.96 1aw9A1 LEU 22 HA -0.07 0.02 0.23 -0.75 4.35 3.78 1aw9A1 LEU 22 HB2 -0.63 0.07 0.01 -0.04 1.64 1.04 1aw9A1 LEU 22 HB3 -0.26 0.02 -0.13 -0.04 1.64 1.23 1aw9A1 LEU 22 HG -0.30 0.14 -0.18 -0.04 1.64 1.26 1aw9A1 LEU 22 HD13 -0.98 -0.02 -0.25 -0.04 0.93 -0.36 1aw9A1 LEU 22 HD23 -0.13 -0.01 -0.17 -0.04 0.89 0.53 1aw9A1 ASN 23 H 0.08 0.67 -0.15 -0.55 8.53 8.58 1aw9A1 ASN 23 HD21 0.21 -0.03 -0.13 -0.04 7.03 7.03 1aw9A1 ASN 23 HD22 0.13 -0.00 -0.11 -0.04 7.74 7.72 1aw9A1 ASN 23 HA 0.15 0.10 0.44 -0.75 4.76 4.69 1aw9A1 ASN 23 HB2 0.12 0.08 0.07 -0.04 2.88 3.11 1aw9A1 ASN 23 HB3 0.08 -0.07 0.05 -0.04 2.79 2.81 1aw9A1 GLU 24 H 0.09 0.46 -0.20 -0.55 8.60 8.39 1aw9A1 GLU 24 HA 0.05 -0.05 0.42 -0.75 4.29 3.95 1aw9A1 GLU 24 HB2 0.11 0.14 0.12 -0.04 2.09 2.42 1aw9A1 GLU 24 HB3 0.11 -0.05 -0.05 -0.04 1.99 1.97 1aw9A1 GLU 24 HG2 0.15 0.12 0.01 -0.04 2.34 2.58 1aw9A1 GLU 24 HG3 0.26 -0.06 -0.06 -0.04 2.34 2.44 1aw9A1 LYS 25 H 0.04 0.45 -0.25 -0.55 8.42 8.11 1aw9A1 LYS 25 HA 0.03 0.14 0.23 -0.75 4.32 3.97 1aw9A1 LYS 25 HB2 -0.02 0.04 0.02 -0.04 1.87 1.87 1aw9A1 LYS 25 HB3 -0.03 -0.04 -0.03 -0.04 1.79 1.65 1aw9A1 LYS 25 HG2 0.05 -0.11 -0.07 -0.04 1.46 1.28 1aw9A1 LYS 25 HG3 0.03 -0.11 -0.16 -0.04 1.46 1.19 1aw9A1 LYS 25 HD2 0.09 -0.01 -0.08 -0.04 1.69 1.65 1aw9A1 LYS 25 HD3 0.05 0.21 -0.13 -0.04 1.68 1.77 1aw9A1 LYS 25 HE2 0.06 -0.09 -0.01 -0.04 2.99 2.91 1aw9A1 LYS 25 HE3 0.06 -0.19 -0.04 -0.04 2.99 2.77 1aw9A1 GLY 26 H 0.04 0.22 -0.96 -0.55 8.43 7.18 1aw9A1 GLY 26 HA2 0.04 0.04 0.30 -0.51 4.01 3.88 1aw9A1 GLY 26 HA3 0.01 -0.07 0.35 -0.51 4.01 3.79 1aw9A1 LEU 27 H 0.03 0.44 -0.21 -0.55 8.37 8.09 1aw9A1 LEU 27 HA -0.05 0.08 0.46 -0.75 4.35 4.08 1aw9A1 LEU 27 HB2 -0.06 -0.05 -0.02 -0.04 1.64 1.46 1aw9A1 LEU 27 HB3 -0.16 0.03 0.05 -0.04 1.64 1.51 1aw9A1 LEU 27 HG -0.18 0.04 -0.17 -0.04 1.64 1.29 1aw9A1 LEU 27 HD13 -0.69 -0.02 -0.04 -0.04 0.93 0.14 1aw9A1 LEU 27 HD23 -0.39 0.01 -0.03 -0.04 0.89 0.44 1aw9A1 ASP 28 H 0.00 0.15 0.15 -0.55 8.40 8.15 1aw9A1 ASP 28 HA -0.03 0.16 0.77 -0.75 4.63 4.78 1aw9A1 ASP 28 HB2 0.01 0.02 0.05 -0.04 2.71 2.74 1aw9A1 ASP 28 HB3 -0.02 -0.03 -0.11 -0.04 2.70 2.50 1aw9A1 PHE 29 H -0.28 0.30 0.19 -0.55 8.34 8.00 1aw9A1 PHE 29 HA -0.02 0.20 0.71 -0.75 4.62 4.76 1aw9A1 PHE 29 HB2 -0.02 0.01 -0.12 -0.04 3.15 2.98 1aw9A1 PHE 29 HB3 -0.03 0.04 -0.46 -0.04 3.06 2.57 1aw9A1 PHE 29 HD2 -0.03 0.06 -0.51 -0.04 7.28 6.76 1aw9A1 PHE 29 HE2 -0.01 0.01 -0.21 -0.04 7.38 7.13 1aw9A1 PHE 29 HZ 0.00 0.01 -0.10 -0.04 7.32 7.19 1aw9A1 GLU 30 H 0.14 0.66 0.31 -0.55 8.60 9.16 1aw9A1 GLU 30 HA -0.10 0.17 0.80 -0.75 4.29 4.41 1aw9A1 GLU 30 HB2 -0.04 0.03 0.06 -0.04 2.09 2.10 1aw9A1 GLU 30 HB3 -0.06 0.04 -0.03 -0.04 1.99 1.90 1aw9A1 GLU 30 HG2 -0.01 0.05 -0.04 -0.04 2.34 2.30 1aw9A1 GLU 30 HG3 -0.04 -0.10 0.03 -0.04 2.34 2.19 1aw9A1 ILE 31 H 0.02 0.21 0.10 -0.55 8.25 8.03 1aw9A1 ILE 31 HA 0.06 0.22 0.99 -0.75 4.18 4.70 1aw9A1 ILE 31 HB 0.06 0.00 0.18 -0.04 1.89 2.09 1aw9A1 ILE 31 HG12 0.20 -0.03 -0.13 -0.04 1.49 1.49 1aw9A1 ILE 31 HG13 0.32 -0.03 -0.14 -0.04 1.21 1.32 1aw9A1 ILE 31 HG23 0.04 -0.02 -0.27 -0.04 0.93 0.64 1aw9A1 ILE 31 HD13 0.16 0.00 -0.10 -0.04 0.88 0.90 1aw9A1 VAL 32 H -0.14 0.64 0.21 -0.55 8.24 8.40 1aw9A1 VAL 32 HA -0.04 0.20 0.84 -0.75 4.13 4.37 1aw9A1 VAL 32 HB -0.50 -0.13 0.04 -0.04 2.12 1.49 1aw9A1 VAL 32 HG13 0.05 0.04 -0.12 -0.04 0.97 0.90 1aw9A1 VAL 32 HG23 -0.31 0.01 -0.12 -0.04 0.95 0.49 1aw9A1 PRO 33 HA 0.02 -0.00 0.43 -0.51 4.44 4.38 1aw9A1 PRO 33 HB2 0.02 -0.01 0.06 -0.04 2.28 2.31 1aw9A1 PRO 33 HB3 0.01 -0.04 0.06 -0.04 2.02 2.01 1aw9A1 PRO 33 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 1aw9A1 PRO 33 HG3 0.01 0.11 0.09 -0.04 2.03 2.20 1aw9A1 PRO 33 HD2 0.01 0.04 0.27 -0.04 3.68 3.97 1aw9A1 PRO 33 HD3 0.00 0.51 0.33 -0.04 3.65 4.45 1aw9A1 VAL 34 H -0.01 0.10 0.11 -0.55 8.24 7.89 1aw9A1 VAL 34 HA 0.04 0.26 0.87 -0.75 4.13 4.55 1aw9A1 VAL 34 HB -0.08 0.03 -0.18 -0.04 2.12 1.86 1aw9A1 VAL 34 HG13 0.21 0.04 -0.18 -0.04 0.97 0.99 1aw9A1 VAL 34 HG23 -0.23 -0.01 -0.12 -0.04 0.95 0.55 1aw9A1 ASP 35 H 0.01 0.24 0.05 -0.55 8.40 8.15 1aw9A1 ASP 35 HA -0.02 0.07 0.63 -0.75 4.63 4.56 1aw9A1 ASP 35 HB2 0.02 0.10 0.02 -0.04 2.71 2.80 1aw9A1 ASP 35 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 1aw9A1 LEU 36 H -0.05 0.22 0.14 -0.55 8.37 8.14 1aw9A1 LEU 36 HA -0.05 0.10 0.48 -0.75 4.35 4.12 1aw9A1 LEU 36 HB2 -0.06 -0.01 0.19 -0.04 1.64 1.71 1aw9A1 LEU 36 HB3 -0.02 0.06 -0.01 -0.04 1.64 1.63 1aw9A1 LEU 36 HG -0.03 0.10 -0.03 -0.04 1.64 1.64 1aw9A1 LEU 36 HD13 -0.51 0.01 -0.17 -0.04 0.93 0.22 1aw9A1 LEU 36 HD23 -0.07 -0.00 0.03 -0.04 0.89 0.81 1aw9A1 THR 37 H -0.01 -0.17 0.16 -0.55 8.28 7.71 1aw9A1 THR 37 HA -0.01 0.19 0.59 -0.75 4.39 4.41 1aw9A1 THR 37 HB -0.01 -0.00 0.12 -0.04 4.32 4.39 1aw9A1 THR 37 HG23 0.01 0.01 -0.18 -0.04 1.22 1.02 1aw9A1 THR 38 H 0.00 -0.24 0.14 -0.55 8.28 7.63 1aw9A1 THR 38 HA 0.01 0.10 0.24 -0.75 4.39 3.99 1aw9A1 THR 38 HB 0.01 0.05 0.10 -0.04 4.32 4.44 1aw9A1 THR 38 HG23 0.01 0.04 0.12 -0.04 1.22 1.35 1aw9A1 GLY 39 H 0.02 0.32 -0.71 -0.55 8.43 7.51 1aw9A1 GLY 39 HA2 0.05 0.19 0.87 -0.51 4.01 4.61 1aw9A1 GLY 39 HA3 0.07 0.01 0.22 -0.51 4.01 3.79 1aw9A1 ALA 40 H 0.04 0.36 0.22 -0.55 8.40 8.46 1aw9A1 ALA 40 HA 0.05 -0.00 0.35 -0.75 4.34 3.98 1aw9A1 ALA 40 HB3 0.09 0.04 0.00 -0.04 1.41 1.50 1aw9A1 HIS 41 H 0.13 0.14 0.15 -0.55 8.41 8.29 1aw9A1 HIS 41 HA 0.00 0.02 0.30 -0.75 4.63 4.20 1aw9A1 HIS 41 HB2 0.00 0.01 0.14 -0.04 3.26 3.37 1aw9A1 HIS 41 HB3 0.00 -0.02 0.04 -0.04 3.20 3.18 1aw9A1 HIS 41 HD2 0.00 -0.02 -0.00 -0.04 6.97 6.90 1aw9A1 HIS 41 HE1 0.00 -0.03 -0.12 -0.04 7.75 7.56 1aw9A1 LYS 42 H -0.04 -0.18 -1.13 -0.55 8.42 6.52 1aw9A1 LYS 42 HA -0.15 -0.02 0.28 -0.75 4.32 3.67 1aw9A1 LYS 42 HB2 -0.04 0.02 0.06 -0.04 1.87 1.87 1aw9A1 LYS 42 HB3 -0.05 0.01 0.03 -0.04 1.79 1.74 1aw9A1 LYS 42 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 1aw9A1 LYS 42 HG3 -0.02 0.03 0.01 -0.04 1.46 1.44 1aw9A1 LYS 42 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1aw9A1 LYS 42 HD3 0.01 -0.19 -0.08 -0.04 1.68 1.38 1aw9A1 LYS 42 HE2 -0.01 0.07 -0.06 -0.04 2.99 2.95 1aw9A1 LYS 42 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1aw9A1 GLN 43 H -0.24 0.10 -0.03 -0.55 8.47 7.76 1aw9A1 GLN 43 HE21 -0.05 -0.05 -0.04 -0.04 6.97 6.79 1aw9A1 GLN 43 HE22 -0.03 0.01 0.02 -0.04 7.69 7.64 1aw9A1 GLN 43 HA -0.08 0.16 0.78 -0.75 4.36 4.45 1aw9A1 GLN 43 HB2 -0.08 -0.04 0.16 -0.04 2.15 2.15 1aw9A1 GLN 43 HB3 -0.08 0.05 0.09 -0.04 2.02 2.04 1aw9A1 GLN 43 HG2 -0.09 -0.06 0.00 -0.04 2.40 2.21 1aw9A1 GLN 43 HG3 -0.42 0.49 -0.10 -0.04 2.39 2.33 1aw9A1 PRO 44 HA -0.04 -0.11 0.36 -0.51 4.44 4.13 1aw9A1 PRO 44 HB2 -0.06 0.08 0.04 -0.04 2.28 2.29 1aw9A1 PRO 44 HB3 -0.06 0.01 -0.00 -0.04 2.02 1.93 1aw9A1 PRO 44 HG2 -0.05 0.07 0.00 -0.04 2.03 2.01 1aw9A1 PRO 44 HG3 -0.05 0.04 0.03 -0.04 2.03 2.00 1aw9A1 PRO 44 HD2 -0.06 0.24 0.06 -0.04 3.68 3.87 1aw9A1 PRO 44 HD3 -0.06 0.06 -0.11 -0.04 3.65 3.50 1aw9A1 ASP 45 H -0.01 0.10 0.12 -0.55 8.40 8.06 1aw9A1 ASP 45 HA -0.03 0.36 0.96 -0.75 4.63 5.16 1aw9A1 ASP 45 HB2 -0.00 0.01 0.04 -0.04 2.71 2.71 1aw9A1 ASP 45 HB3 0.03 0.01 -0.03 -0.04 2.70 2.67 1aw9A1 PHE 46 H 0.12 0.23 0.18 -0.55 8.34 8.32 1aw9A1 PHE 46 HA -0.13 0.12 0.52 -0.75 4.62 4.38 1aw9A1 PHE 46 HB2 -0.07 0.08 0.07 -0.04 3.15 3.18 1aw9A1 PHE 46 HB3 -0.06 0.06 0.13 -0.04 3.06 3.14 1aw9A1 PHE 46 HD2 -0.15 0.05 -0.09 -0.04 7.28 7.04 1aw9A1 PHE 46 HE2 -0.08 -0.01 -0.27 -0.04 7.38 6.99 1aw9A1 PHE 46 HZ 0.01 0.16 -0.15 -0.04 7.32 7.30 1aw9A1 LEU 47 H -0.04 0.01 -0.43 -0.55 8.37 7.36 1aw9A1 LEU 47 HA -0.30 0.30 0.07 -0.75 4.35 3.66 1aw9A1 LEU 47 HB2 -0.10 0.06 -0.30 -0.04 1.64 1.26 1aw9A1 LEU 47 HB3 -0.15 0.06 -0.06 -0.04 1.64 1.44 1aw9A1 LEU 47 HG -0.03 -0.14 -0.03 -0.04 1.64 1.39 1aw9A1 LEU 47 HD13 -0.08 0.02 -0.01 -0.04 0.93 0.81 1aw9A1 LEU 47 HD23 -0.09 0.04 -0.07 -0.04 0.89 0.73 1aw9A1 ALA 48 H -0.20 0.20 -1.15 -0.55 8.40 6.71 1aw9A1 ALA 48 HA -0.15 0.09 0.47 -0.75 4.34 3.99 1aw9A1 ALA 48 HB3 -0.11 0.01 -0.01 -0.04 1.41 1.26 1aw9A1 LEU 49 H -0.44 0.43 -0.06 -0.55 8.37 7.76 1aw9A1 LEU 49 HA -0.16 0.11 0.67 -0.75 4.35 4.21 1aw9A1 LEU 49 HB2 -0.85 -0.03 0.19 -0.04 1.64 0.92 1aw9A1 LEU 49 HB3 -0.21 -0.04 0.03 -0.04 1.64 1.38 1aw9A1 LEU 49 HG -0.27 -0.01 0.02 -0.04 1.64 1.34 1aw9A1 LEU 49 HD13 -0.56 -0.02 -0.03 -0.04 0.93 0.29 1aw9A1 LEU 49 HD23 -0.10 0.02 -0.07 -0.04 0.89 0.70 1aw9A1 ASN 50 H -1.10 0.39 -0.01 -0.55 8.53 7.27 1aw9A1 ASN 50 HD21 0.02 -0.03 -0.07 -0.04 7.03 6.90 1aw9A1 ASN 50 HD22 0.14 0.76 0.07 -0.04 7.74 8.68 1aw9A1 ASN 50 HA -0.77 0.27 0.81 -0.75 4.76 4.32 1aw9A1 ASN 50 HB2 -0.31 0.08 -0.06 -0.04 2.88 2.55 1aw9A1 ASN 50 HB3 -0.58 -0.06 0.08 -0.04 2.79 2.18 1aw9A1 PRO 51 HA -0.31 0.18 0.47 -0.51 4.44 4.27 1aw9A1 PRO 51 HB2 -0.46 -0.02 0.02 -0.04 2.28 1.78 1aw9A1 PRO 51 HB3 -0.27 0.12 0.10 -0.04 2.02 1.93 1aw9A1 PRO 51 HG2 -0.57 -0.07 0.05 -0.04 2.03 1.40 1aw9A1 PRO 51 HG3 -0.21 0.07 0.05 -0.04 2.03 1.89 1aw9A1 PRO 51 HD2 -0.79 0.07 0.21 -0.04 3.68 3.12 1aw9A1 PRO 51 HD3 -0.29 0.33 -0.08 -0.04 3.65 3.57 1aw9A1 PHE 52 H -0.45 0.09 -0.35 -0.55 8.34 7.08 1aw9A1 PHE 52 HA -0.11 0.16 0.50 -0.75 4.62 4.42 1aw9A1 PHE 52 HB2 -0.20 -0.06 -0.03 -0.04 3.15 2.82 1aw9A1 PHE 52 HB3 -0.06 0.01 0.04 -0.04 3.06 3.01 1aw9A1 PHE 52 HD2 -0.19 0.00 -0.01 -0.04 7.28 7.05 1aw9A1 PHE 52 HE2 0.09 0.02 -0.03 -0.04 7.38 7.42 1aw9A1 PHE 52 HZ 0.04 0.01 -0.03 -0.04 7.32 7.30 1aw9A1 GLY 53 H -0.17 0.40 -0.59 -0.55 8.43 7.52 1aw9A1 GLY 53 HA2 0.17 0.04 0.17 -0.51 4.01 3.89 1aw9A1 GLY 53 HA3 0.08 0.04 0.28 -0.51 4.01 3.90 1aw9A1 GLN 54 H 0.17 0.06 -0.23 -0.55 8.47 7.92 1aw9A1 GLN 54 HE21 0.07 -0.04 -0.02 -0.04 6.97 6.93 1aw9A1 GLN 54 HE22 0.09 0.15 -0.08 -0.04 7.69 7.81 1aw9A1 GLN 54 HA 0.11 0.17 0.87 -0.75 4.36 4.76 1aw9A1 GLN 54 HB2 0.11 -0.08 -0.07 -0.04 2.15 2.07 1aw9A1 GLN 54 HB3 0.09 0.10 -0.02 -0.04 2.02 2.15 1aw9A1 GLN 54 HG2 0.05 -0.02 0.01 -0.04 2.40 2.40 1aw9A1 GLN 54 HG3 0.08 0.12 -0.22 -0.04 2.39 2.33 1aw9A1 ILE 55 H 0.05 0.15 0.15 -0.55 8.25 8.05 1aw9A1 ILE 55 HA 0.12 0.12 0.59 -0.75 4.18 4.25 1aw9A1 ILE 55 HB -0.02 -0.02 0.14 -0.04 1.89 1.95 1aw9A1 ILE 55 HG12 -0.29 0.00 -0.12 -0.04 1.49 1.04 1aw9A1 ILE 55 HG13 -0.18 -0.07 0.00 -0.04 1.21 0.93 1aw9A1 ILE 55 HG23 0.01 0.01 0.02 -0.04 0.93 0.93 1aw9A1 ILE 55 HD13 -0.43 0.09 -0.20 -0.04 0.88 0.30 1aw9A1 PRO 56 HA 0.13 0.23 0.48 -0.51 4.44 4.76 1aw9A1 PRO 56 HB2 0.10 0.11 0.01 -0.04 2.28 2.46 1aw9A1 PRO 56 HB3 0.07 -0.01 0.02 -0.04 2.02 2.06 1aw9A1 PRO 56 HG2 0.09 -0.06 -0.14 -0.04 2.03 1.88 1aw9A1 PRO 56 HG3 0.05 0.13 -0.04 -0.04 2.03 2.13 1aw9A1 PRO 56 HD2 0.07 -0.09 0.32 -0.04 3.68 3.94 1aw9A1 PRO 56 HD3 0.05 0.03 -0.07 -0.04 3.65 3.62 1aw9A1 ALA 57 H 0.27 0.40 0.34 -0.55 8.40 8.86 1aw9A1 ALA 57 HA 0.26 0.22 0.82 -0.75 4.34 4.88 1aw9A1 ALA 57 HB3 0.34 0.02 0.05 -0.04 1.41 1.78 1aw9A1 LEU 58 H 0.15 0.69 0.32 -0.55 8.37 8.99 1aw9A1 LEU 58 HA 0.17 0.41 1.15 -0.75 4.35 5.32 1aw9A1 LEU 58 HB2 0.07 -0.04 -0.13 -0.04 1.64 1.49 1aw9A1 LEU 58 HB3 0.07 -0.08 0.02 -0.04 1.64 1.60 1aw9A1 LEU 58 HG 0.09 0.10 -0.21 -0.04 1.64 1.58 1aw9A1 LEU 58 HD13 0.00 0.00 -0.20 -0.04 0.93 0.69 1aw9A1 LEU 58 HD23 0.12 -0.02 -0.20 -0.04 0.89 0.75 1aw9A1 VAL 59 H 0.16 0.59 0.29 -0.55 8.24 8.73 1aw9A1 VAL 59 HA 0.11 0.32 1.15 -0.75 4.13 4.96 1aw9A1 VAL 59 HB 0.19 -0.07 0.23 -0.04 2.12 2.43 1aw9A1 VAL 59 HG13 0.11 -0.01 -0.17 -0.04 0.97 0.85 1aw9A1 VAL 59 HG23 0.27 -0.01 -0.06 -0.04 0.95 1.11 1aw9A1 ASP 60 H 0.08 0.73 0.05 -0.55 8.40 8.71 1aw9A1 ASP 60 HA 0.14 0.20 0.91 -0.75 4.63 5.13 1aw9A1 ASP 60 HB2 0.23 -0.02 -0.09 -0.04 2.71 2.80 1aw9A1 ASP 60 HB3 0.18 -0.07 0.13 -0.04 2.70 2.91 1aw9A1 GLY 61 H 0.10 0.30 -0.19 -0.55 8.43 8.10 1aw9A1 GLY 61 HA2 0.07 0.08 0.31 -0.51 4.01 3.96 1aw9A1 GLY 61 HA3 0.08 0.04 0.54 -0.51 4.01 4.16 1aw9A1 ASP 62 H 0.06 0.26 0.32 -0.55 8.40 8.49 1aw9A1 ASP 62 HA 0.04 0.17 0.65 -0.75 4.63 4.73 1aw9A1 ASP 62 HB2 0.02 -0.00 0.10 -0.04 2.71 2.79 1aw9A1 ASP 62 HB3 0.03 -0.02 0.03 -0.04 2.70 2.71 1aw9A1 GLU 63 H 0.06 0.43 -0.14 -0.55 8.60 8.40 1aw9A1 GLU 63 HA -0.01 0.11 0.67 -0.75 4.29 4.31 1aw9A1 GLU 63 HB2 0.03 -0.03 0.12 -0.04 2.09 2.17 1aw9A1 GLU 63 HB3 -0.13 0.02 -0.02 -0.04 1.99 1.82 1aw9A1 GLU 63 HG2 0.06 -0.06 0.08 -0.04 2.34 2.38 1aw9A1 GLU 63 HG3 0.14 0.01 0.05 -0.04 2.34 2.50 1aw9A1 VAL 64 H -0.04 0.23 0.22 -0.55 8.24 8.11 1aw9A1 VAL 64 HA 0.04 0.27 1.05 -0.75 4.13 4.74 1aw9A1 VAL 64 HB 0.03 0.00 0.16 -0.04 2.12 2.27 1aw9A1 VAL 64 HG13 0.07 0.00 -0.01 -0.04 0.97 0.99 1aw9A1 VAL 64 HG23 0.02 0.02 -0.11 -0.04 0.95 0.85 1aw9A1 LEU 65 H 0.02 0.62 0.36 -0.55 8.37 8.83 1aw9A1 LEU 65 HA -0.27 0.18 0.83 -0.75 4.35 4.34 1aw9A1 LEU 65 HB2 -0.13 -0.04 0.00 -0.04 1.64 1.43 1aw9A1 LEU 65 HB3 -0.22 0.00 0.01 -0.04 1.64 1.40 1aw9A1 LEU 65 HG -0.36 0.16 -0.18 -0.04 1.64 1.22 1aw9A1 LEU 65 HD13 -0.48 -0.01 -0.27 -0.04 0.93 0.12 1aw9A1 LEU 65 HD23 -0.61 -0.00 -0.07 -0.04 0.89 0.16 1aw9A1 PHE 66 H -0.56 0.37 0.24 -0.55 8.34 7.84 1aw9A1 PHE 66 HA 0.05 0.19 0.50 -0.75 4.62 4.61 1aw9A1 PHE 66 HB2 0.08 0.01 0.11 -0.04 3.15 3.30 1aw9A1 PHE 66 HB3 0.04 0.09 0.03 -0.04 3.06 3.18 1aw9A1 PHE 66 HD2 0.01 0.05 -0.25 -0.04 7.28 7.04 1aw9A1 PHE 66 HE2 0.10 0.06 -0.01 -0.04 7.38 7.49 1aw9A1 PHE 66 HZ 0.13 0.02 0.01 -0.04 7.32 7.44 1aw9A1 GLU 67 H 0.21 0.32 -0.01 -0.55 8.60 8.58 1aw9A1 GLU 67 HA 0.05 0.07 0.35 -0.75 4.29 4.00 1aw9A1 GLU 67 HB2 -0.09 0.24 0.67 -0.04 2.09 2.87 1aw9A1 GLU 67 HB3 -0.04 -0.10 0.15 -0.04 1.99 1.96 1aw9A1 GLU 67 HG2 0.10 0.03 -0.30 -0.04 2.34 2.13 1aw9A1 GLU 67 HG3 -0.05 0.03 0.02 -0.04 2.34 2.30 1aw9A1 SER 68 H 0.01 0.23 0.11 -0.55 8.46 8.27 1aw9A1 SER 68 HA 0.02 0.09 0.30 -0.75 4.49 4.15 1aw9A1 SER 68 HB2 0.01 0.10 0.07 -0.04 3.95 4.09 1aw9A1 SER 68 HB3 0.01 0.07 0.17 -0.04 3.93 4.13 1aw9A1 ARG 69 H -0.06 0.09 -0.26 -0.55 8.46 7.68 1aw9A1 ARG 69 HA -0.02 0.12 0.41 -0.75 4.34 4.09 1aw9A1 ARG 69 HB2 -0.07 0.00 -0.01 -0.04 1.90 1.78 1aw9A1 ARG 69 HB3 -0.05 0.05 -0.00 -0.04 1.80 1.76 1aw9A1 ARG 69 HG2 -0.07 0.05 -0.01 -0.04 1.67 1.60 1aw9A1 ARG 69 HG3 -0.12 -0.08 0.01 -0.04 1.67 1.44 1aw9A1 ARG 69 HD2 -0.14 -0.00 0.01 -0.04 3.22 3.04 1aw9A1 ARG 69 HD3 -0.10 0.06 0.01 -0.04 3.22 3.14 1aw9A1 ALA 70 H -0.04 0.18 -0.27 -0.55 8.40 7.73 1aw9A1 ALA 70 HA -0.02 0.07 0.55 -0.75 4.34 4.18 1aw9A1 ALA 70 HB3 -0.10 0.07 0.13 -0.04 1.41 1.46 1aw9A1 ILE 71 H -0.02 0.53 -0.25 -0.55 8.25 7.96 1aw9A1 ILE 71 HA 0.03 0.05 0.33 -0.75 4.18 3.83 1aw9A1 ILE 71 HB 0.02 0.11 0.02 -0.04 1.89 2.00 1aw9A1 ILE 71 HG12 -0.01 -0.01 -0.24 -0.04 1.49 1.19 1aw9A1 ILE 71 HG13 -0.02 0.09 -0.38 -0.04 1.21 0.86 1aw9A1 ILE 71 HG23 0.05 0.00 -0.24 -0.04 0.93 0.70 1aw9A1 ILE 71 HD13 0.07 0.00 -0.43 -0.04 0.88 0.48 1aw9A1 ASN 72 H 0.03 0.62 -0.09 -0.55 8.53 8.53 1aw9A1 ASN 72 HD21 0.04 0.36 -0.15 -0.04 7.03 7.23 1aw9A1 ASN 72 HD22 0.03 -0.09 -0.07 -0.04 7.74 7.57 1aw9A1 ASN 72 HA 0.05 0.05 0.32 -0.75 4.76 4.42 1aw9A1 ASN 72 HB2 0.02 -0.00 0.11 -0.04 2.88 2.97 1aw9A1 ASN 72 HB3 0.03 -0.04 -0.03 -0.04 2.79 2.71 1aw9A1 ARG 73 H 0.04 0.42 -0.40 -0.55 8.46 7.97 1aw9A1 ARG 73 HA 0.04 0.03 0.37 -0.75 4.34 4.03 1aw9A1 ARG 73 HB2 0.02 0.02 0.09 -0.04 1.90 1.98 1aw9A1 ARG 73 HB3 0.04 0.07 0.14 -0.04 1.80 2.01 1aw9A1 ARG 73 HG2 0.03 0.01 -0.10 -0.04 1.67 1.56 1aw9A1 ARG 73 HG3 0.02 -0.04 0.02 -0.04 1.67 1.63 1aw9A1 ARG 73 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.14 1aw9A1 ARG 73 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 1aw9A1 TYR 74 H 0.16 0.55 -0.16 -0.55 8.29 8.29 1aw9A1 TYR 74 HA -0.00 0.00 0.38 -0.75 4.56 4.18 1aw9A1 TYR 74 HB2 -0.02 -0.00 0.11 -0.04 3.06 3.10 1aw9A1 TYR 74 HB3 0.01 0.13 0.20 -0.04 2.98 3.27 1aw9A1 TYR 74 HD2 0.02 0.01 -0.05 -0.04 7.15 7.08 1aw9A1 TYR 74 HE2 0.03 0.00 -0.06 -0.04 6.85 6.78 1aw9A1 ILE 75 H 0.23 0.64 -0.10 -0.55 8.25 8.47 1aw9A1 ILE 75 HA 0.09 0.00 0.39 -0.75 4.18 3.91 1aw9A1 ILE 75 HB 0.10 0.07 0.01 -0.04 1.89 2.02 1aw9A1 ILE 75 HG12 0.30 0.12 0.00 -0.04 1.49 1.87 1aw9A1 ILE 75 HG13 0.11 -0.03 -0.12 -0.04 1.21 1.12 1aw9A1 ILE 75 HG23 0.05 0.01 -0.25 -0.04 0.93 0.70 1aw9A1 ILE 75 HD13 0.34 -0.01 -0.08 -0.04 0.88 1.09 1aw9A1 ALA 76 H 0.05 0.43 -0.40 -0.55 8.40 7.94 1aw9A1 ALA 76 HA 0.05 0.09 0.29 -0.75 4.34 4.02 1aw9A1 ALA 76 HB3 0.03 -0.02 0.04 -0.04 1.41 1.41 1aw9A1 SER 77 H -0.03 0.43 -0.25 -0.55 8.46 8.06 1aw9A1 SER 77 HA -0.02 0.15 0.85 -0.75 4.49 4.71 1aw9A1 SER 77 HB2 -0.04 -0.04 0.03 -0.04 3.95 3.85 1aw9A1 SER 77 HB3 -0.01 -0.06 0.04 -0.04 3.93 3.86 1aw9A1 LYS 78 H -0.21 0.58 0.02 -0.55 8.42 8.26 1aw9A1 LYS 78 HA -0.27 0.01 0.44 -0.75 4.32 3.75 1aw9A1 LYS 78 HB2 -0.78 0.04 0.12 -0.04 1.87 1.21 1aw9A1 LYS 78 HB3 -0.63 0.00 0.11 -0.04 1.79 1.23 1aw9A1 LYS 78 HG2 -0.52 -0.02 0.02 -0.04 1.46 0.90 1aw9A1 LYS 78 HG3 -0.48 -0.05 0.02 -0.04 1.46 0.90 1aw9A1 LYS 78 HD2 -0.66 -0.04 -0.06 -0.04 1.69 0.89 1aw9A1 LYS 78 HD3 -1.73 0.04 -0.12 -0.04 1.68 -0.17 1aw9A1 LYS 78 HE2 -0.41 0.03 -0.05 -0.04 2.99 2.53 1aw9A1 LYS 78 HE3 -0.44 -0.02 -0.03 -0.04 2.99 2.46 1aw9A1 TYR 79 H 0.03 0.59 -0.08 -0.55 8.29 8.29 1aw9A1 TYR 79 HA -0.04 0.11 0.82 -0.75 4.56 4.70 1aw9A1 TYR 79 HB2 -0.03 0.16 0.14 -0.04 3.06 3.29 1aw9A1 TYR 79 HB3 -0.01 -0.05 0.19 -0.04 2.98 3.07 1aw9A1 TYR 79 HD2 -0.05 0.04 0.06 -0.04 7.15 7.16 1aw9A1 TYR 79 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.78 1aw9A1 ALA 80 H -0.02 0.33 -0.93 -0.55 8.40 7.24 1aw9A1 ALA 80 HA 0.03 0.20 0.28 -0.75 4.34 4.10 1aw9A1 ALA 80 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1aw9A1 SER 81 H 0.04 -0.04 -0.48 -0.55 8.46 7.43 1aw9A1 SER 81 HA 0.03 0.13 0.74 -0.75 4.49 4.63 1aw9A1 SER 81 HB2 0.03 -0.03 -0.00 -0.04 3.95 3.92 1aw9A1 SER 81 HB3 0.02 -0.04 -0.01 -0.04 3.93 3.86 1aw9A1 GLU 82 H 0.08 -0.02 -0.03 -0.55 8.60 8.08 1aw9A1 GLU 82 HA 0.04 -0.09 0.45 -0.75 4.29 3.93 1aw9A1 GLU 82 HB2 0.08 -0.02 0.15 -0.04 2.09 2.27 1aw9A1 GLU 82 HB3 0.02 0.43 0.06 -0.04 1.99 2.45 1aw9A1 GLU 82 HG2 0.02 0.06 0.03 -0.04 2.34 2.40 1aw9A1 GLU 82 HG3 0.04 -0.06 0.08 -0.04 2.34 2.35 1aw9A1 GLY 83 H 0.02 -0.04 0.14 -0.55 8.43 8.00 1aw9A1 GLY 83 HA2 0.02 -0.09 0.33 -0.51 4.01 3.75 1aw9A1 GLY 83 HA3 0.02 0.10 0.36 -0.51 4.01 3.99 1aw9A1 THR 84 H 0.03 0.34 0.12 -0.55 8.28 8.23 1aw9A1 THR 84 HA 0.03 -0.04 0.30 -0.75 4.39 3.93 1aw9A1 THR 84 HB 0.09 -0.04 -0.13 -0.04 4.32 4.19 1aw9A1 THR 84 HG23 0.11 -0.02 -0.28 -0.04 1.22 1.00 1aw9A1 ASP 85 H 0.04 0.06 0.10 -0.55 8.40 8.05 1aw9A1 ASP 85 HA 0.04 0.37 0.60 -0.75 4.63 4.89 1aw9A1 ASP 85 HB2 0.02 0.11 0.14 -0.04 2.71 2.94 1aw9A1 ASP 85 HB3 0.03 -0.12 0.22 -0.04 2.70 2.78 1aw9A1 LEU 86 H 0.05 0.53 0.11 -0.55 8.37 8.52 1aw9A1 LEU 86 HA 0.04 0.09 0.50 -0.75 4.35 4.23 1aw9A1 LEU 86 HB2 0.04 0.12 0.05 -0.04 1.64 1.80 1aw9A1 LEU 86 HB3 0.01 -0.22 0.04 -0.04 1.64 1.44 1aw9A1 LEU 86 HG 0.09 0.22 -0.17 -0.04 1.64 1.74 1aw9A1 LEU 86 HD13 0.07 0.00 -0.04 -0.04 0.93 0.93 1aw9A1 LEU 86 HD23 0.19 -0.02 -0.23 -0.04 0.89 0.79 1aw9A1 LEU 87 H 0.02 0.18 -0.38 -0.55 8.37 7.64 1aw9A1 LEU 87 HA 0.01 0.10 0.85 -0.75 4.35 4.56 1aw9A1 LEU 87 HB2 0.01 0.11 0.07 -0.04 1.64 1.79 1aw9A1 LEU 87 HB3 0.01 -0.01 0.07 -0.04 1.64 1.67 1aw9A1 LEU 87 HG 0.01 -0.08 -0.42 -0.04 1.64 1.11 1aw9A1 LEU 87 HD13 0.01 0.05 -0.21 -0.04 0.93 0.74 1aw9A1 LEU 87 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1aw9A1 PRO 88 HA 0.02 0.08 0.48 -0.51 4.44 4.51 1aw9A1 PRO 88 HB2 0.02 -0.17 0.02 -0.04 2.28 2.10 1aw9A1 PRO 88 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1aw9A1 PRO 88 HG2 0.01 0.02 -0.05 -0.04 2.03 1.97 1aw9A1 PRO 88 HG3 0.02 0.27 0.08 -0.04 2.03 2.35 1aw9A1 PRO 88 HD2 0.01 -0.03 -0.02 -0.04 3.68 3.60 1aw9A1 PRO 88 HD3 0.01 0.14 -0.73 -0.04 3.65 3.03 1aw9A1 ALA 89 H 0.01 0.21 0.22 -0.55 8.40 8.29 1aw9A1 ALA 89 HA 0.01 0.16 0.54 -0.75 4.34 4.30 1aw9A1 ALA 89 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1aw9A1 THR 90 H 0.02 -0.05 -0.34 -0.55 8.28 7.36 1aw9A1 THR 90 HA 0.01 0.15 0.59 -0.75 4.39 4.39 1aw9A1 THR 90 HB 0.02 -0.01 -0.02 -0.04 4.32 4.27 1aw9A1 THR 90 HG23 0.01 0.01 -0.00 -0.04 1.22 1.20 1aw9A1 ALA 91 H 0.02 0.15 -0.44 -0.55 8.40 7.58 1aw9A1 ALA 91 HA 0.03 0.00 0.46 -0.75 4.34 4.07 1aw9A1 ALA 91 HB3 0.02 0.04 -0.03 -0.04 1.41 1.40 1aw9A1 SER 92 H 0.04 0.40 0.26 -0.55 8.46 8.60 1aw9A1 SER 92 HA 0.03 0.13 0.59 -0.75 4.49 4.48 1aw9A1 SER 92 HB2 0.04 0.13 0.20 -0.04 3.95 4.28 1aw9A1 SER 92 HB3 0.06 0.06 0.27 -0.04 3.93 4.28 1aw9A1 ALA 93 H 0.03 0.27 0.21 -0.55 8.40 8.36 1aw9A1 ALA 93 HA 0.03 0.14 0.48 -0.75 4.34 4.24 1aw9A1 ALA 93 HB3 0.02 0.04 0.08 -0.04 1.41 1.52 1aw9A1 ALA 94 H 0.04 0.12 -0.04 -0.55 8.40 7.97 1aw9A1 ALA 94 HA 0.02 0.13 0.51 -0.75 4.34 4.25 1aw9A1 ALA 94 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 1aw9A1 LYS 95 H 0.08 0.06 -0.22 -0.55 8.42 7.79 1aw9A1 LYS 95 HA 0.22 0.10 0.47 -0.75 4.32 4.35 1aw9A1 LYS 95 HB2 0.12 0.06 0.16 -0.04 1.87 2.17 1aw9A1 LYS 95 HB3 0.24 0.11 0.02 -0.04 1.79 2.12 1aw9A1 LYS 95 HG2 0.25 0.02 0.02 -0.04 1.46 1.71 1aw9A1 LYS 95 HG3 0.12 -0.10 0.04 -0.04 1.46 1.47 1aw9A1 LYS 95 HD2 0.07 0.03 -0.02 -0.04 1.69 1.73 1aw9A1 LYS 95 HD3 0.14 0.17 -0.02 -0.04 1.68 1.92 1aw9A1 LYS 95 HE2 0.15 0.02 -0.02 -0.04 2.99 3.11 1aw9A1 LYS 95 HE3 0.08 -0.06 0.00 -0.04 2.99 2.97 1aw9A1 LEU 96 H 0.09 0.53 -0.17 -0.55 8.37 8.28 1aw9A1 LEU 96 HA 0.14 -0.05 0.39 -0.75 4.35 4.07 1aw9A1 LEU 96 HB2 0.06 0.10 0.09 -0.04 1.64 1.84 1aw9A1 LEU 96 HB3 0.05 0.07 0.11 -0.04 1.64 1.83 1aw9A1 LEU 96 HG 0.05 0.00 -0.22 -0.04 1.64 1.43 1aw9A1 LEU 96 HD13 0.05 -0.04 0.08 -0.04 0.93 0.98 1aw9A1 LEU 96 HD23 0.02 0.03 -0.02 -0.04 0.89 0.88 1aw9A1 GLU 97 H 0.05 0.46 -0.27 -0.55 8.60 8.29 1aw9A1 GLU 97 HA 0.02 0.04 0.43 -0.75 4.29 4.03 1aw9A1 GLU 97 HB2 0.01 0.07 0.11 -0.04 2.09 2.23 1aw9A1 GLU 97 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 1aw9A1 GLU 97 HG2 0.02 0.21 0.13 -0.04 2.34 2.66 1aw9A1 GLU 97 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1aw9A1 VAL 98 H -0.00 0.42 -0.18 -0.55 8.24 7.93 1aw9A1 VAL 98 HA -0.15 0.04 0.48 -0.75 4.13 3.75 1aw9A1 VAL 98 HB -0.13 0.07 0.21 -0.04 2.12 2.24 1aw9A1 VAL 98 HG13 -0.58 -0.01 -0.08 -0.04 0.97 0.25 1aw9A1 VAL 98 HG23 -0.08 0.03 0.07 -0.04 0.95 0.93 1aw9A1 TRP 99 H 0.06 0.68 -0.11 -0.55 7.97 8.06 1aw9A1 TRP 99 HE1 -0.42 -0.00 -0.01 -0.04 10.20 9.72 1aw9A1 TRP 99 HA -0.08 0.02 0.36 -0.75 4.62 4.17 1aw9A1 TRP 99 HB2 -0.05 0.08 -0.00 -0.04 3.23 3.21 1aw9A1 TRP 99 HB3 -0.07 -0.06 0.03 -0.04 3.23 3.10 1aw9A1 TRP 99 HD1 -0.12 0.20 0.05 -0.04 7.22 7.31 1aw9A1 TRP 99 HE3 -0.49 -0.06 -0.01 -0.04 7.59 6.99 1aw9A1 TRP 99 HZ2 -0.68 0.03 -0.05 -0.04 7.44 6.70 1aw9A1 TRP 99 HZ3 -1.65 -0.01 -0.08 -0.04 7.13 5.35 1aw9A1 TRP 99 HH2 -0.47 0.04 -0.18 -0.04 7.19 6.53 1aw9A1 LEU 100 H 0.06 0.34 -0.50 -0.55 8.37 7.72 1aw9A1 LEU 100 HA 0.08 0.06 0.56 -0.75 4.35 4.29 1aw9A1 LEU 100 HB2 0.02 0.16 0.13 -0.04 1.64 1.91 1aw9A1 LEU 100 HB3 0.00 -0.03 -0.06 -0.04 1.64 1.51 1aw9A1 LEU 100 HG 0.07 0.08 0.05 -0.04 1.64 1.80 1aw9A1 LEU 100 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.82 1aw9A1 LEU 100 HD23 0.04 -0.03 -0.11 -0.04 0.89 0.75 1aw9A1 GLU 101 H -0.04 0.45 -0.08 -0.55 8.60 8.39 1aw9A1 GLU 101 HA -0.10 0.06 0.67 -0.75 4.29 4.16 1aw9A1 GLU 101 HB2 -0.04 0.20 0.23 -0.04 2.09 2.43 1aw9A1 GLU 101 HB3 0.08 -0.03 0.01 -0.04 1.99 2.01 1aw9A1 GLU 101 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 1aw9A1 GLU 101 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 1aw9A1 VAL 102 H -0.15 0.61 0.02 -0.55 8.24 8.18 1aw9A1 VAL 102 HA 0.17 0.07 0.38 -0.75 4.13 4.00 1aw9A1 VAL 102 HB -0.36 0.04 0.09 -0.04 2.12 1.85 1aw9A1 VAL 102 HG13 -0.07 -0.00 -0.12 -0.04 0.97 0.73 1aw9A1 VAL 102 HG23 -0.84 0.08 -0.03 -0.04 0.95 0.12 1aw9A1 GLU 103 H 0.12 0.41 -0.41 -0.55 8.60 8.18 1aw9A1 GLU 103 HA 0.34 -0.04 0.39 -0.75 4.29 4.24 1aw9A1 GLU 103 HB2 0.03 0.13 0.14 -0.04 2.09 2.34 1aw9A1 GLU 103 HB3 -0.03 0.15 0.11 -0.04 1.99 2.17 1aw9A1 GLU 103 HG2 -0.39 -0.11 0.01 -0.04 2.34 1.81 1aw9A1 GLU 103 HG3 -0.89 0.04 -0.14 -0.04 2.34 1.31 1aw9A1 SER 104 H -0.07 0.27 -0.39 -0.55 8.46 7.73 1aw9A1 SER 104 HA -0.12 0.00 0.43 -0.75 4.49 4.05 1aw9A1 SER 104 HB2 -0.22 0.18 0.22 -0.04 3.95 4.09 1aw9A1 SER 104 HB3 -0.71 0.09 0.15 -0.04 3.93 3.42 1aw9A1 HIS 105 H -0.15 0.58 -0.11 -0.55 8.41 8.18 1aw9A1 HIS 105 HA -0.08 0.20 0.96 -0.75 4.63 4.95 1aw9A1 HIS 105 HB2 -0.16 0.05 0.02 -0.04 3.26 3.12 1aw9A1 HIS 105 HB3 -0.31 -0.02 0.07 -0.04 3.20 2.90 1aw9A1 HIS 105 HD2 -0.04 -0.02 -0.02 -0.04 6.97 6.84 1aw9A1 HIS 105 HE1 -0.04 -0.01 -0.05 -0.04 7.75 7.60 1aw9A1 HIS 106 H 0.14 0.37 -0.03 -0.55 8.41 8.35 1aw9A1 HIS 106 HA 0.09 0.25 1.07 -0.75 4.63 5.28 1aw9A1 HIS 106 HB2 0.18 0.09 0.10 -0.04 3.26 3.59 1aw9A1 HIS 106 HB3 0.15 -0.04 -0.03 -0.04 3.20 3.25 1aw9A1 HIS 106 HD2 0.05 -0.00 0.01 -0.04 6.97 6.98 1aw9A1 HIS 106 HE1 -0.01 -0.03 -0.08 -0.04 7.75 7.59 1aw9A1 PHE 107 H 0.36 0.27 0.16 -0.55 8.34 8.59 1aw9A1 PHE 107 HA 0.07 0.12 0.66 -0.75 4.62 4.72 1aw9A1 PHE 107 HB2 0.32 -0.00 0.04 -0.04 3.15 3.47 1aw9A1 PHE 107 HB3 0.17 0.04 0.28 -0.04 3.06 3.51 1aw9A1 PHE 107 HD2 -0.05 0.03 -0.05 -0.04 7.28 7.17 1aw9A1 PHE 107 HE2 0.09 -0.01 -0.05 -0.04 7.38 7.38 1aw9A1 PHE 107 HZ 0.08 0.01 -0.18 -0.04 7.32 7.19 1aw9A1 TYR 108 H 0.27 0.78 0.21 -0.55 8.29 9.00 1aw9A1 TYR 108 HA -0.36 -0.06 0.29 -0.75 4.56 3.68 1aw9A1 TYR 108 HB2 -0.08 0.01 0.15 -0.04 3.06 3.10 1aw9A1 TYR 108 HB3 -0.11 0.23 0.22 -0.04 2.98 3.28 1aw9A1 TYR 108 HD2 -0.38 0.07 0.00 -0.04 7.15 6.81 1aw9A1 TYR 108 HE2 -0.27 -0.01 -0.04 -0.04 6.85 6.50 1aw9A1 PRO 109 HA -0.41 0.01 0.28 -0.51 4.44 3.81 1aw9A1 PRO 109 HB2 -0.06 0.09 -0.16 -0.04 2.28 2.11 1aw9A1 PRO 109 HB3 -0.07 -0.02 0.06 -0.04 2.02 1.95 1aw9A1 PRO 109 HG2 0.01 0.16 -0.06 -0.04 2.03 2.09 1aw9A1 PRO 109 HG3 0.06 0.03 0.06 -0.04 2.03 2.14 1aw9A1 PRO 109 HD2 -0.02 0.08 -0.82 -0.04 3.68 2.88 1aw9A1 PRO 109 HD3 0.08 0.19 -0.23 -0.04 3.65 3.65 1aw9A1 ASN 110 H -0.25 0.31 -0.73 -0.55 8.53 7.31 1aw9A1 ASN 110 HD21 0.07 -0.07 -0.06 -0.04 7.03 6.92 1aw9A1 ASN 110 HD22 0.05 0.58 0.06 -0.04 7.74 8.40 1aw9A1 ASN 110 HA -0.17 0.11 0.94 -0.75 4.76 4.89 1aw9A1 ASN 110 HB2 -0.11 0.17 0.12 -0.04 2.88 3.02 1aw9A1 ASN 110 HB3 -0.01 -0.01 0.10 -0.04 2.79 2.83 1aw9A1 ALA 111 H -0.51 0.62 0.15 -0.55 8.40 8.11 1aw9A1 ALA 111 HA -0.29 0.04 0.45 -0.75 4.34 3.79 1aw9A1 ALA 111 HB3 -0.74 -0.01 0.04 -0.04 1.41 0.66 1aw9A1 SER 112 H -0.73 0.68 0.07 -0.55 8.46 7.93 1aw9A1 SER 112 HA 0.04 0.02 0.44 -0.75 4.49 4.23 1aw9A1 SER 112 HB2 -0.20 -0.06 -0.05 -0.04 3.95 3.60 1aw9A1 SER 112 HB3 -0.85 -0.04 0.06 -0.04 3.93 3.06 1aw9A1 PRO 113 HA -0.01 0.02 0.49 -0.51 4.44 4.43 1aw9A1 PRO 113 HB2 -0.44 0.10 -0.02 -0.04 2.28 1.88 1aw9A1 PRO 113 HB3 -0.22 -0.04 0.06 -0.04 2.02 1.78 1aw9A1 PRO 113 HG2 -1.15 0.21 0.13 -0.04 2.03 1.18 1aw9A1 PRO 113 HG3 -0.39 -0.04 0.05 -0.04 2.03 1.61 1aw9A1 PRO 113 HD2 -0.48 0.13 -0.58 -0.04 3.68 2.71 1aw9A1 PRO 113 HD3 -0.48 0.06 -0.07 -0.04 3.65 3.11 1aw9A1 LEU 114 H -0.12 0.40 -0.44 -0.55 8.37 7.66 1aw9A1 LEU 114 HA 0.01 -0.02 0.40 -0.75 4.35 3.99 1aw9A1 LEU 114 HB2 -0.04 0.22 0.14 -0.04 1.64 1.91 1aw9A1 LEU 114 HB3 -0.00 -0.05 -0.01 -0.04 1.64 1.53 1aw9A1 LEU 114 HG -0.02 0.20 0.03 -0.04 1.64 1.81 1aw9A1 LEU 114 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.75 1aw9A1 LEU 114 HD23 0.04 -0.03 0.02 -0.04 0.89 0.88 1aw9A1 VAL 115 H 0.04 0.45 -0.10 -0.55 8.24 8.08 1aw9A1 VAL 115 HA 0.07 0.09 0.42 -0.75 4.13 3.96 1aw9A1 VAL 115 HB 0.20 0.05 0.17 -0.04 2.12 2.50 1aw9A1 VAL 115 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.89 1aw9A1 VAL 115 HG23 0.16 0.04 -0.07 -0.04 0.95 1.03 1aw9A1 PHE 116 H 0.16 0.62 -0.17 -0.55 8.34 8.39 1aw9A1 PHE 116 HA 0.01 -0.00 0.39 -0.75 4.62 4.27 1aw9A1 PHE 116 HB2 -0.01 0.00 0.08 -0.04 3.15 3.18 1aw9A1 PHE 116 HB3 -0.04 0.09 0.18 -0.04 3.06 3.25 1aw9A1 PHE 116 HD2 -0.01 0.01 -0.02 -0.04 7.28 7.21 1aw9A1 PHE 116 HE2 0.00 0.01 -0.05 -0.04 7.38 7.30 1aw9A1 PHE 116 HZ 0.00 0.03 -0.04 -0.04 7.32 7.27 1aw9A1 GLN 117 H 0.00 0.66 -0.01 -0.55 8.47 8.57 1aw9A1 GLN 117 HE21 0.27 0.02 0.03 -0.04 6.97 7.25 1aw9A1 GLN 117 HE22 0.39 0.04 0.02 -0.04 7.69 8.10 1aw9A1 GLN 117 HA -0.46 0.05 0.67 -0.75 4.36 3.86 1aw9A1 GLN 117 HB2 -0.02 0.10 0.13 -0.04 2.15 2.32 1aw9A1 GLN 117 HB3 -0.05 -0.17 0.07 -0.04 2.02 1.84 1aw9A1 GLN 117 HG2 0.19 0.17 0.11 -0.04 2.40 2.83 1aw9A1 GLN 117 HG3 0.08 -0.08 0.02 -0.04 2.39 2.37 1aw9A1 LEU 118 H -0.07 0.46 -0.14 -0.55 8.37 8.08 1aw9A1 LEU 118 HA -0.06 0.14 0.74 -0.75 4.35 4.41 1aw9A1 LEU 118 HB2 -0.01 0.12 0.10 -0.04 1.64 1.81 1aw9A1 LEU 118 HB3 -0.02 -0.01 0.14 -0.04 1.64 1.70 1aw9A1 LEU 118 HG -0.02 -0.05 0.05 -0.04 1.64 1.58 1aw9A1 LEU 118 HD13 0.00 -0.02 0.00 -0.04 0.93 0.87 1aw9A1 LEU 118 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1aw9A1 LEU 119 H -0.08 0.25 -0.13 -0.55 8.37 7.87 1aw9A1 LEU 119 HA -0.02 0.25 1.04 -0.75 4.35 4.87 1aw9A1 LEU 119 HB2 0.05 0.19 0.21 -0.04 1.64 2.05 1aw9A1 LEU 119 HB3 0.06 -0.02 -0.05 -0.04 1.64 1.59 1aw9A1 LEU 119 HG 0.03 -0.08 -0.19 -0.04 1.64 1.36 1aw9A1 LEU 119 HD13 0.14 -0.00 -0.02 -0.04 0.93 1.00 1aw9A1 LEU 119 HD23 0.01 0.06 0.02 -0.04 0.89 0.93 1aw9A1 VAL 120 H -0.11 0.26 0.19 -0.55 8.24 8.03 1aw9A1 VAL 120 HA -0.01 0.10 0.54 -0.75 4.13 4.00 1aw9A1 VAL 120 HB -0.28 0.16 0.27 -0.04 2.12 2.22 1aw9A1 VAL 120 HG13 0.16 -0.01 -0.11 -0.04 0.97 0.96 1aw9A1 VAL 120 HG23 0.11 0.01 0.02 -0.04 0.95 1.05 1aw9A1 ARG 121 H -0.50 0.50 0.09 -0.55 8.46 8.00 1aw9A1 ARG 121 HA -0.14 -0.02 0.36 -0.75 4.34 3.79 1aw9A1 ARG 121 HB2 -0.29 0.22 0.01 -0.04 1.90 1.80 1aw9A1 ARG 121 HB3 -0.14 -0.05 -0.26 -0.04 1.80 1.30 1aw9A1 ARG 121 HG2 -0.29 -0.06 -0.01 -0.04 1.67 1.27 1aw9A1 ARG 121 HG3 -1.40 0.18 0.07 -0.04 1.67 0.48 1aw9A1 ARG 121 HD2 0.09 -0.08 -0.03 -0.04 3.22 3.16 1aw9A1 ARG 121 HD3 -0.18 -0.05 -0.03 -0.04 3.22 2.93 1aw9A1 PRO 122 HA -0.04 0.16 0.56 -0.51 4.44 4.61 1aw9A1 PRO 122 HB2 -0.04 0.09 -0.04 -0.04 2.28 2.25 1aw9A1 PRO 122 HB3 -0.03 -0.03 0.07 -0.04 2.02 1.98 1aw9A1 PRO 122 HG2 -0.06 0.18 -0.06 -0.04 2.03 2.05 1aw9A1 PRO 122 HG3 -0.06 0.03 0.07 -0.04 2.03 2.03 1aw9A1 PRO 122 HD2 -0.10 0.08 -0.74 -0.04 3.68 2.88 1aw9A1 PRO 122 HD3 -0.17 0.18 -0.19 -0.04 3.65 3.44 1aw9A1 LEU 123 H -0.04 0.33 -0.40 -0.55 8.37 7.71 1aw9A1 LEU 123 HA -0.01 0.03 0.42 -0.75 4.35 4.04 1aw9A1 LEU 123 HB2 -0.01 0.18 0.20 -0.04 1.64 1.98 1aw9A1 LEU 123 HB3 0.01 -0.09 0.10 -0.04 1.64 1.61 1aw9A1 LEU 123 HG -0.01 0.21 0.14 -0.04 1.64 1.95 1aw9A1 LEU 123 HD13 0.02 -0.05 0.02 -0.04 0.93 0.88 1aw9A1 LEU 123 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 1aw9A1 LEU 124 H -0.02 0.28 -0.58 -0.55 8.37 7.50 1aw9A1 LEU 124 HA 0.01 0.14 0.82 -0.75 4.35 4.57 1aw9A1 LEU 124 HB2 0.00 0.08 0.10 -0.04 1.64 1.78 1aw9A1 LEU 124 HB3 0.02 -0.07 0.16 -0.04 1.64 1.70 1aw9A1 LEU 124 HG 0.04 -0.06 0.03 -0.04 1.64 1.61 1aw9A1 LEU 124 HD13 0.03 0.03 -0.14 -0.04 0.93 0.81 1aw9A1 LEU 124 HD23 0.08 -0.01 -0.09 -0.04 0.89 0.82 1aw9A1 GLY 125 H -0.01 0.49 -0.31 -0.55 8.43 8.05 1aw9A1 GLY 125 HA2 -0.00 0.01 0.30 -0.51 4.01 3.80 1aw9A1 GLY 125 HA3 0.00 0.04 0.47 -0.51 4.01 4.02 1aw9A1 GLY 126 H -0.02 0.63 -0.02 -0.55 8.43 8.46 1aw9A1 GLY 126 HA2 -0.01 0.14 0.96 -0.51 4.01 4.59 1aw9A1 GLY 126 HA3 -0.01 -0.03 0.16 -0.51 4.01 3.61 1aw9A1 ALA 127 H -0.01 0.09 0.11 -0.55 8.40 8.05 1aw9A1 ALA 127 HA -0.03 0.21 0.72 -0.75 4.34 4.49 1aw9A1 ALA 127 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1aw9A1 PRO 128 HA -0.06 0.04 0.43 -0.51 4.44 4.34 1aw9A1 PRO 128 HB2 -0.02 -0.08 -0.05 -0.04 2.28 2.09 1aw9A1 PRO 128 HB3 -0.03 -0.03 -0.10 -0.04 2.02 1.81 1aw9A1 PRO 128 HG2 -0.03 0.00 0.09 -0.04 2.03 2.05 1aw9A1 PRO 128 HG3 -0.06 0.36 0.16 -0.04 2.03 2.45 1aw9A1 PRO 128 HD2 -0.02 0.02 0.20 -0.04 3.68 3.84 1aw9A1 PRO 128 HD3 -0.04 0.23 0.28 -0.04 3.65 4.09 1aw9A1 ASP 129 H 0.00 0.15 0.18 -0.55 8.40 8.18 1aw9A1 ASP 129 HA 0.02 0.17 0.72 -0.75 4.63 4.78 1aw9A1 ASP 129 HB2 0.05 0.16 0.15 -0.04 2.71 3.03 1aw9A1 ASP 129 HB3 0.05 -0.07 0.25 -0.04 2.70 2.90 1aw9A1 ALA 130 H 0.01 0.33 0.17 -0.55 8.40 8.37 1aw9A1 ALA 130 HA 0.01 0.09 0.25 -0.75 4.34 3.93 1aw9A1 ALA 130 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 1aw9A1 ALA 131 H 0.01 0.11 -0.20 -0.55 8.40 7.78 1aw9A1 ALA 131 HA -0.00 0.12 0.46 -0.75 4.34 4.16 1aw9A1 ALA 131 HB3 0.01 0.03 0.04 -0.04 1.41 1.44 1aw9A1 VAL 132 H 0.04 0.16 -0.24 -0.55 8.24 7.65 1aw9A1 VAL 132 HA 0.07 0.09 0.54 -0.75 4.13 4.08 1aw9A1 VAL 132 HB 0.08 0.09 0.17 -0.04 2.12 2.42 1aw9A1 VAL 132 HG13 0.18 0.01 -0.09 -0.04 0.97 1.03 1aw9A1 VAL 132 HG23 0.08 -0.01 0.04 -0.04 0.95 1.02 1aw9A1 VAL 133 H 0.04 0.51 -0.05 -0.55 8.24 8.18 1aw9A1 VAL 133 HA 0.06 0.05 0.37 -0.75 4.13 3.86 1aw9A1 VAL 133 HB 0.02 0.04 0.08 -0.04 2.12 2.22 1aw9A1 VAL 133 HG13 0.01 0.01 -0.13 -0.04 0.97 0.81 1aw9A1 VAL 133 HG23 0.01 0.03 -0.05 -0.04 0.95 0.90 1aw9A1 ASP 134 H 0.01 0.53 -0.14 -0.55 8.40 8.25 1aw9A1 ASP 134 HA 0.00 0.02 0.37 -0.75 4.63 4.26 1aw9A1 ASP 134 HB2 -0.01 0.05 0.14 -0.04 2.71 2.85 1aw9A1 ASP 134 HB3 -0.01 -0.02 -0.10 -0.04 2.70 2.52 1aw9A1 LYS 135 H -0.04 0.52 -0.10 -0.55 8.42 8.24 1aw9A1 LYS 135 HA -0.10 0.03 0.57 -0.75 4.32 4.07 1aw9A1 LYS 135 HB2 -0.12 0.01 0.17 -0.04 1.87 1.89 1aw9A1 LYS 135 HB3 -0.21 0.06 0.22 -0.04 1.79 1.82 1aw9A1 LYS 135 HG2 -0.63 0.02 -0.28 -0.04 1.46 0.53 1aw9A1 LYS 135 HG3 -0.21 -0.04 0.03 -0.04 1.46 1.21 1aw9A1 LYS 135 HD2 -0.13 -0.02 0.02 -0.04 1.69 1.52 1aw9A1 LYS 135 HD3 -0.25 0.00 0.02 -0.04 1.68 1.41 1aw9A1 LYS 135 HE2 -0.27 0.03 -0.03 -0.04 2.99 2.68 1aw9A1 LYS 135 HE3 -0.14 -0.02 -0.01 -0.04 2.99 2.78 1aw9A1 HIS 136 H -0.07 0.54 -0.12 -0.55 8.41 8.21 1aw9A1 HIS 136 HA -0.03 0.04 0.67 -0.75 4.63 4.55 1aw9A1 HIS 136 HB2 -0.03 0.09 0.17 -0.04 3.26 3.45 1aw9A1 HIS 136 HB3 -0.07 0.14 0.17 -0.04 3.20 3.40 1aw9A1 HIS 136 HD2 -0.02 0.07 0.10 -0.04 6.97 7.08 1aw9A1 HIS 136 HE1 -0.06 0.00 0.01 -0.04 7.75 7.66 1aw9A1 ALA 137 H 0.04 0.71 -0.02 -0.55 8.40 8.58 1aw9A1 ALA 137 HA 0.01 0.03 0.46 -0.75 4.34 4.09 1aw9A1 ALA 137 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1aw9A1 GLU 138 H -0.01 0.42 -0.23 -0.55 8.60 8.24 1aw9A1 GLU 138 HA 0.01 0.05 0.55 -0.75 4.29 4.13 1aw9A1 GLU 138 HB2 -0.01 0.05 0.15 -0.04 2.09 2.24 1aw9A1 GLU 138 HB3 -0.03 0.14 0.17 -0.04 1.99 2.24 1aw9A1 GLU 138 HG2 -0.00 -0.03 -0.20 -0.04 2.34 2.06 1aw9A1 GLU 138 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33 1aw9A1 GLN 139 H -0.02 0.51 -0.07 -0.55 8.47 8.34 1aw9A1 GLN 139 HE21 -0.08 -0.03 -0.04 -0.04 6.97 6.78 1aw9A1 GLN 139 HE22 0.00 0.03 -0.02 -0.04 7.69 7.66 1aw9A1 GLN 139 HA 0.01 0.02 0.54 -0.75 4.36 4.18 1aw9A1 GLN 139 HB2 -0.00 0.07 0.20 -0.04 2.15 2.37 1aw9A1 GLN 139 HB3 0.03 -0.01 0.03 -0.04 2.02 2.04 1aw9A1 GLN 139 HG2 -0.02 -0.06 0.06 -0.04 2.40 2.34 1aw9A1 GLN 139 HG3 -0.07 0.14 0.12 -0.04 2.39 2.54 1aw9A1 LEU 140 H 0.02 0.62 -0.15 -0.55 8.37 8.31 1aw9A1 LEU 140 HA 0.01 0.04 0.44 -0.75 4.35 4.10 1aw9A1 LEU 140 HB2 -0.05 0.11 0.09 -0.04 1.64 1.75 1aw9A1 LEU 140 HB3 -0.01 0.07 0.11 -0.04 1.64 1.76 1aw9A1 LEU 140 HG -0.02 -0.04 -0.12 -0.04 1.64 1.41 1aw9A1 LEU 140 HD13 -0.20 -0.02 0.05 -0.04 0.93 0.72 1aw9A1 LEU 140 HD23 -0.14 0.00 -0.10 -0.04 0.89 0.61 1aw9A1 ALA 141 H 0.02 0.55 -0.21 -0.55 8.40 8.21 1aw9A1 ALA 141 HA 0.03 0.01 0.40 -0.75 4.34 4.03 1aw9A1 ALA 141 HB3 0.02 0.05 0.13 -0.04 1.41 1.57 1aw9A1 LYS 142 H 0.03 0.56 -0.16 -0.55 8.42 8.29 1aw9A1 LYS 142 HA 0.04 0.01 0.45 -0.75 4.32 4.07 1aw9A1 LYS 142 HB2 0.04 0.10 0.06 -0.04 1.87 2.04 1aw9A1 LYS 142 HB3 0.04 -0.07 0.04 -0.04 1.79 1.76 1aw9A1 LYS 142 HG2 0.02 0.44 0.20 -0.04 1.46 2.09 1aw9A1 LYS 142 HG3 0.02 -0.06 0.04 -0.04 1.46 1.42 1aw9A1 LYS 142 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 1aw9A1 LYS 142 HD3 0.03 -0.04 0.01 -0.04 1.68 1.63 1aw9A1 LYS 142 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1aw9A1 LYS 142 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 1aw9A1 VAL 143 H 0.07 0.54 -0.21 -0.55 8.24 8.09 1aw9A1 VAL 143 HA 0.13 -0.00 0.52 -0.75 4.13 4.03 1aw9A1 VAL 143 HB 0.09 0.14 0.21 -0.04 2.12 2.52 1aw9A1 VAL 143 HG13 0.26 -0.03 -0.23 -0.04 0.97 0.92 1aw9A1 VAL 143 HG23 0.16 0.08 0.03 -0.04 0.95 1.18 1aw9A1 LEU 144 H 0.06 0.81 -0.05 -0.55 8.37 8.64 1aw9A1 LEU 144 HA 0.01 -0.06 0.43 -0.75 4.35 3.98 1aw9A1 LEU 144 HB2 0.04 0.14 0.12 -0.04 1.64 1.91 1aw9A1 LEU 144 HB3 0.05 -0.03 0.10 -0.04 1.64 1.72 1aw9A1 LEU 144 HG 0.01 0.12 0.00 -0.04 1.64 1.73 1aw9A1 LEU 144 HD13 0.07 -0.00 -0.18 -0.04 0.93 0.78 1aw9A1 LEU 144 HD23 -0.18 -0.03 -0.05 -0.04 0.89 0.59 1aw9A1 ASP 145 H 0.09 0.41 -0.47 -0.55 8.40 7.89 1aw9A1 ASP 145 HA 0.08 0.04 0.50 -0.75 4.63 4.49 1aw9A1 ASP 145 HB2 0.07 0.22 0.15 -0.04 2.71 3.11 1aw9A1 ASP 145 HB3 0.06 -0.07 0.01 -0.04 2.70 2.66 1aw9A1 VAL 146 H 0.15 0.44 -0.20 -0.55 8.24 8.08 1aw9A1 VAL 146 HA 0.11 0.07 0.67 -0.75 4.13 4.21 1aw9A1 VAL 146 HB 0.21 0.18 0.16 -0.04 2.12 2.63 1aw9A1 VAL 146 HG13 0.14 -0.02 -0.05 -0.04 0.97 1.00 1aw9A1 VAL 146 HG23 0.05 0.04 0.05 -0.04 0.95 1.05 1aw9A1 TYR 147 H 0.41 0.37 -0.13 -0.55 8.29 8.38 1aw9A1 TYR 147 HA -0.12 0.04 0.41 -0.75 4.56 4.13 1aw9A1 TYR 147 HB2 0.01 0.10 0.15 -0.04 3.06 3.28 1aw9A1 TYR 147 HB3 -0.26 -0.01 -0.08 -0.04 2.98 2.60 1aw9A1 TYR 147 HD2 -0.26 0.12 -0.03 -0.04 7.15 6.93 1aw9A1 TYR 147 HE2 -0.02 -0.01 -0.09 -0.04 6.85 6.69 1aw9A1 GLU 148 H 0.14 0.53 -0.25 -0.55 8.60 8.47 1aw9A1 GLU 148 HA 0.06 -0.05 0.35 -0.75 4.29 3.90 1aw9A1 GLU 148 HB2 0.10 0.05 0.16 -0.04 2.09 2.36 1aw9A1 GLU 148 HB3 0.08 0.14 0.21 -0.04 1.99 2.39 1aw9A1 GLU 148 HG2 0.10 0.05 0.02 -0.04 2.34 2.47 1aw9A1 GLU 148 HG3 0.09 0.04 -0.31 -0.04 2.34 2.11 1aw9A1 ALA 149 H 0.04 0.44 -0.22 -0.55 8.40 8.11 1aw9A1 ALA 149 HA -0.07 0.05 0.45 -0.75 4.34 4.02 1aw9A1 ALA 149 HB3 0.02 0.03 0.12 -0.04 1.41 1.53 1aw9A1 HIS 150 H 0.02 0.41 -0.34 -0.55 8.41 7.97 1aw9A1 HIS 150 HA -0.15 0.03 0.42 -0.75 4.63 4.17 1aw9A1 HIS 150 HB2 -0.09 0.01 0.09 -0.04 3.26 3.24 1aw9A1 HIS 150 HB3 -0.48 0.07 0.15 -0.04 3.20 2.89 1aw9A1 HIS 150 HD2 -1.26 -0.04 -0.20 -0.04 6.97 5.44 1aw9A1 HIS 150 HE1 -0.12 -0.08 0.01 -0.04 7.75 7.51 1aw9A1 LEU 151 H -0.23 0.73 -0.11 -0.55 8.37 8.21 1aw9A1 LEU 151 HA -0.48 0.19 0.57 -0.75 4.35 3.87 1aw9A1 LEU 151 HB2 -0.19 -0.01 -0.06 -0.04 1.64 1.34 1aw9A1 LEU 151 HB3 -0.22 0.04 -0.03 -0.04 1.64 1.39 1aw9A1 LEU 151 HG -0.62 -0.03 -0.07 -0.04 1.64 0.87 1aw9A1 LEU 151 HD13 -0.93 -0.02 -0.14 -0.04 0.93 -0.20 1aw9A1 LEU 151 HD23 -0.82 0.02 -0.24 -0.04 0.89 -0.19 1aw9A1 ALA 152 H -0.36 0.28 -0.54 -0.55 8.40 7.24 1aw9A1 ALA 152 HA -0.99 0.02 0.53 -0.75 4.34 3.15 1aw9A1 ALA 152 HB3 -0.50 0.02 0.10 -0.04 1.41 0.99 1aw9A1 ARG 153 H -0.31 0.23 -0.45 -0.55 8.46 7.37 1aw9A1 ARG 153 HA -0.16 0.16 0.85 -0.75 4.34 4.43 1aw9A1 ARG 153 HB2 -0.21 0.12 0.13 -0.04 1.90 1.90 1aw9A1 ARG 153 HB3 -0.15 -0.09 0.11 -0.04 1.80 1.62 1aw9A1 ARG 153 HG2 -0.10 -0.01 -0.02 -0.04 1.67 1.51 1aw9A1 ARG 153 HG3 -0.12 0.03 -0.09 -0.04 1.67 1.44 1aw9A1 ARG 153 HD2 -0.06 -0.04 0.02 -0.04 3.22 3.09 1aw9A1 ARG 153 HD3 -0.05 -0.05 -0.00 -0.04 3.22 3.08 1aw9A1 ASN 154 H -0.35 0.29 -0.24 -0.55 8.53 7.69 1aw9A1 ASN 154 HD21 -0.35 -0.10 -0.12 -0.04 7.03 6.42 1aw9A1 ASN 154 HD22 -0.94 0.40 -0.10 -0.04 7.74 7.07 1aw9A1 ASN 154 HA -0.19 0.03 0.79 -0.75 4.76 4.63 1aw9A1 ASN 154 HB2 -0.73 0.03 -0.08 -0.04 2.88 2.05 1aw9A1 ASN 154 HB3 -0.30 0.10 -0.03 -0.04 2.79 2.52 1aw9A1 LYS 155 H -0.08 0.05 0.01 -0.55 8.42 7.84 1aw9A1 LYS 155 HA -0.15 0.10 0.36 -0.75 4.32 3.88 1aw9A1 LYS 155 HB2 -0.00 -0.08 0.13 -0.04 1.87 1.87 1aw9A1 LYS 155 HB3 0.11 0.07 0.06 -0.04 1.79 1.98 1aw9A1 LYS 155 HG2 -0.25 -0.01 -0.01 -0.04 1.46 1.16 1aw9A1 LYS 155 HG3 -0.06 -0.01 0.03 -0.04 1.46 1.38 1aw9A1 LYS 155 HD2 0.26 0.11 0.03 -0.04 1.69 2.04 1aw9A1 LYS 155 HD3 0.06 -0.04 0.01 -0.04 1.68 1.68 1aw9A1 LYS 155 HE2 0.08 -0.03 0.05 -0.04 2.99 3.04 1aw9A1 LYS 155 HE3 0.03 -0.02 0.03 -0.04 2.99 2.98 1aw9A1 TYR 156 H 0.04 0.54 0.06 -0.55 8.29 8.38 1aw9A1 TYR 156 HA 0.10 0.21 0.71 -0.75 4.56 4.82 1aw9A1 TYR 156 HB2 0.05 0.15 -0.27 -0.04 3.06 2.95 1aw9A1 TYR 156 HB3 0.12 -0.26 0.03 -0.04 2.98 2.84 1aw9A1 TYR 156 HD2 0.28 -0.00 -0.28 -0.04 7.15 7.11 1aw9A1 TYR 156 HE2 0.18 0.05 -0.06 -0.04 6.85 6.98 1aw9A1 LEU 157 H 0.11 0.12 0.05 -0.55 8.37 8.10 1aw9A1 LEU 157 HA -0.55 0.16 0.25 -0.75 4.35 3.47 1aw9A1 LEU 157 HB2 -0.01 -0.16 0.03 -0.04 1.64 1.46 1aw9A1 LEU 157 HB3 -0.35 0.03 -0.05 -0.04 1.64 1.23 1aw9A1 LEU 157 HG -0.14 -0.01 0.01 -0.04 1.64 1.45 1aw9A1 LEU 157 HD13 0.06 0.00 -0.15 -0.04 0.93 0.80 1aw9A1 LEU 157 HD23 -1.33 0.02 -0.06 -0.04 0.89 -0.52 1aw9A1 ALA 158 H 0.03 0.04 -0.15 -0.55 8.40 7.77 1aw9A1 ALA 158 HA 0.07 0.15 0.54 -0.75 4.34 4.35 1aw9A1 ALA 158 HB3 0.06 0.01 0.01 -0.04 1.41 1.45 1aw9A1 GLY 159 H 0.01 0.36 -0.52 -0.55 8.43 7.74 1aw9A1 GLY 159 HA2 -0.03 0.13 0.25 -0.51 4.01 3.86 1aw9A1 GLY 159 HA3 0.02 0.07 0.90 -0.51 4.01 4.49 1aw9A1 ASP 160 H 0.04 0.20 0.14 -0.55 8.40 8.24 1aw9A1 ASP 160 HA 0.10 0.06 0.48 -0.75 4.63 4.52 1aw9A1 ASP 160 HB2 0.05 -0.00 0.05 -0.04 2.71 2.77 1aw9A1 ASP 160 HB3 0.07 0.05 0.03 -0.04 2.70 2.80 1aw9A1 GLU 161 H 0.08 -0.00 -0.29 -0.55 8.60 7.83 1aw9A1 GLU 161 HA 0.02 0.30 1.02 -0.75 4.29 4.87 1aw9A1 GLU 161 HB2 -0.01 0.17 -0.06 -0.04 2.09 2.16 1aw9A1 GLU 161 HB3 0.02 0.05 -0.06 -0.04 1.99 1.96 1aw9A1 GLU 161 HG2 0.03 -0.12 -0.12 -0.04 2.34 2.09 1aw9A1 GLU 161 HG3 0.01 0.06 -0.15 -0.04 2.34 2.23 1aw9A1 PHE 162 H -0.21 0.19 0.10 -0.55 8.34 7.86 1aw9A1 PHE 162 HA -0.63 -0.05 0.50 -0.75 4.62 3.68 1aw9A1 PHE 162 HB2 -0.98 0.06 0.08 -0.04 3.15 2.28 1aw9A1 PHE 162 HB3 -0.33 0.02 0.15 -0.04 3.06 2.86 1aw9A1 PHE 162 HD2 -0.10 0.01 -0.12 -0.04 7.28 7.03 1aw9A1 PHE 162 HE2 -0.04 0.02 -0.11 -0.04 7.38 7.21 1aw9A1 PHE 162 HZ -0.02 0.00 -0.05 -0.04 7.32 7.21 1aw9A1 THR 163 H -0.41 -0.02 0.22 -0.55 8.28 7.52 1aw9A1 THR 163 HA -0.10 0.40 0.88 -0.75 4.39 4.82 1aw9A1 THR 163 HB -0.04 0.16 0.29 -0.04 4.32 4.69 1aw9A1 THR 163 HG23 -0.02 0.07 -0.24 -0.04 1.22 0.99 1aw9A1 LEU 164 H -0.06 0.75 0.32 -0.55 8.37 8.83 1aw9A1 LEU 164 HA -0.07 0.08 0.44 -0.75 4.35 4.05 1aw9A1 LEU 164 HB2 -0.00 0.14 0.08 -0.04 1.64 1.82 1aw9A1 LEU 164 HB3 0.00 -0.04 0.09 -0.04 1.64 1.66 1aw9A1 LEU 164 HG 0.01 -0.05 -0.16 -0.04 1.64 1.40 1aw9A1 LEU 164 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.85 1aw9A1 LEU 164 HD23 0.02 0.01 -0.12 -0.04 0.89 0.76 1aw9A1 ALA 165 H -0.01 0.12 -0.15 -0.55 8.40 7.83 1aw9A1 ALA 165 HA 0.13 0.11 0.28 -0.75 4.34 4.10 1aw9A1 ALA 165 HB3 0.16 0.02 -0.01 -0.04 1.41 1.54 1aw9A1 ASP 166 H -0.12 0.12 -0.36 -0.55 8.40 7.49 1aw9A1 ASP 166 HA 0.36 0.11 0.41 -0.75 4.63 4.75 1aw9A1 ASP 166 HB2 -0.69 0.11 0.10 -0.04 2.71 2.18 1aw9A1 ASP 166 HB3 0.21 0.09 0.07 -0.04 2.70 3.03 1aw9A1 ALA 167 H -0.33 0.35 -0.06 -0.55 8.40 7.81 1aw9A1 ALA 167 HA 0.10 0.05 0.36 -0.75 4.34 4.09 1aw9A1 ALA 167 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1aw9A1 ASN 168 H 0.06 0.53 -0.24 -0.55 8.53 8.33 1aw9A1 ASN 168 HD21 -0.00 0.01 -0.02 -0.04 7.03 6.98 1aw9A1 ASN 168 HD22 -0.00 -0.03 -0.03 -0.04 7.74 7.63 1aw9A1 ASN 168 HA 0.06 0.06 0.38 -0.75 4.76 4.51 1aw9A1 ASN 168 HB2 0.04 0.17 0.08 -0.04 2.88 3.13 1aw9A1 ASN 168 HB3 -0.04 -0.06 0.04 -0.04 2.79 2.69 1aw9A1 HIS 169 H 0.22 0.37 -0.59 -0.55 8.41 7.86 1aw9A1 HIS 169 HA 0.07 0.07 0.59 -0.75 4.63 4.60 1aw9A1 HIS 169 HB2 -0.01 0.30 0.14 -0.04 3.26 3.65 1aw9A1 HIS 169 HB3 -0.20 -0.07 -0.02 -0.04 3.20 2.86 1aw9A1 HIS 169 HD2 -1.54 -0.03 -0.00 -0.04 6.97 5.35 1aw9A1 HIS 169 HE1 0.29 0.05 0.03 -0.04 7.75 8.07 1aw9A1 ALA 170 H 0.10 0.34 -0.13 -0.55 8.40 8.16 1aw9A1 ALA 170 HA 0.03 0.02 0.27 -0.75 4.34 3.91 1aw9A1 ALA 170 HB3 -0.30 0.05 0.07 -0.04 1.41 1.19 1aw9A1 SER 171 H 0.22 0.22 -0.18 -0.55 8.46 8.18 1aw9A1 SER 171 HA 0.39 0.14 0.41 -0.75 4.49 4.68 1aw9A1 SER 171 HB2 0.07 -0.02 0.02 -0.04 3.95 3.98 1aw9A1 SER 171 HB3 0.21 0.03 -0.19 -0.04 3.93 3.95 1aw9A1 TYR 172 H 0.35 0.22 -0.18 -0.55 8.29 8.13 1aw9A1 TYR 172 HA 0.15 0.07 0.52 -0.75 4.56 4.55 1aw9A1 TYR 172 HB2 0.39 0.09 0.10 -0.04 3.06 3.60 1aw9A1 TYR 172 HB3 0.22 0.01 -0.02 -0.04 2.98 3.15 1aw9A1 TYR 172 HD2 0.08 0.05 -0.09 -0.04 7.15 7.16 1aw9A1 TYR 172 HE2 0.07 -0.01 -0.10 -0.04 6.85 6.77 1aw9A1 LEU 173 H 0.12 0.46 -0.19 -0.55 8.37 8.21 1aw9A1 LEU 173 HA -0.16 0.01 0.35 -0.75 4.35 3.80 1aw9A1 LEU 173 HB2 -0.66 0.10 0.05 -0.04 1.64 1.09 1aw9A1 LEU 173 HB3 -2.02 0.01 -0.06 -0.04 1.64 -0.47 1aw9A1 LEU 173 HG -0.10 0.02 -0.05 -0.04 1.64 1.47 1aw9A1 LEU 173 HD13 -0.42 -0.01 -0.09 -0.04 0.93 0.37 1aw9A1 LEU 173 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.72 1aw9A1 LEU 174 H -0.03 0.45 -0.24 -0.55 8.37 8.01 1aw9A1 LEU 174 HA 0.29 0.03 0.36 -0.75 4.35 4.28 1aw9A1 LEU 174 HB2 0.67 0.10 0.13 -0.04 1.64 2.50 1aw9A1 LEU 174 HB3 0.39 0.13 0.20 -0.04 1.64 2.31 1aw9A1 LEU 174 HG 0.32 -0.01 -0.01 -0.04 1.64 1.89 1aw9A1 LEU 174 HD13 -0.15 0.00 -0.21 -0.04 0.93 0.53 1aw9A1 LEU 174 HD23 0.36 -0.01 0.01 -0.04 0.89 1.21 1aw9A1 TYR 175 H 0.35 0.49 -0.08 -0.55 8.29 8.50 1aw9A1 TYR 175 HA 0.01 0.10 0.41 -0.75 4.56 4.33 1aw9A1 TYR 175 HB2 -0.12 -0.00 0.14 -0.04 3.06 3.04 1aw9A1 TYR 175 HB3 -0.04 -0.05 -0.00 -0.04 2.98 2.85 1aw9A1 TYR 175 HD2 -0.04 0.17 0.08 -0.04 7.15 7.33 1aw9A1 TYR 175 HE2 -0.01 -0.01 -0.00 -0.04 6.85 6.79 1aw9A1 LEU 176 H 0.10 0.58 -0.20 -0.55 8.37 8.31 1aw9A1 LEU 176 HA 0.05 -0.05 0.31 -0.75 4.35 3.90 1aw9A1 LEU 176 HB2 0.00 0.22 0.20 -0.04 1.64 2.02 1aw9A1 LEU 176 HB3 -0.05 0.00 -0.12 -0.04 1.64 1.43 1aw9A1 LEU 176 HG 0.01 -0.01 -0.00 -0.04 1.64 1.60 1aw9A1 LEU 176 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.81 1aw9A1 LEU 176 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.76 1aw9A1 SER 177 H -0.05 0.52 -0.35 -0.55 8.46 8.04 1aw9A1 SER 177 HA 0.02 -0.08 0.47 -0.75 4.49 4.14 1aw9A1 SER 177 HB2 0.18 -0.09 0.11 -0.04 3.95 4.11 1aw9A1 SER 177 HB3 0.02 0.01 0.12 -0.04 3.93 4.03 1aw9A1 LYS 178 H 0.01 0.40 -0.48 -0.55 8.42 7.80 1aw9A1 LYS 178 HA 0.01 0.10 0.67 -0.75 4.32 4.35 1aw9A1 LYS 178 HB2 -0.05 0.10 0.11 -0.04 1.87 1.99 1aw9A1 LYS 178 HB3 -0.03 -0.05 0.16 -0.04 1.79 1.83 1aw9A1 LYS 178 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.35 1aw9A1 LYS 178 HG3 -0.02 0.07 -0.05 -0.04 1.46 1.42 1aw9A1 LYS 178 HD2 -0.28 -0.03 -0.03 -0.04 1.69 1.31 1aw9A1 LYS 178 HD3 -0.12 -0.01 0.00 -0.04 1.68 1.51 1aw9A1 LYS 178 HE2 -0.08 -0.01 -0.07 -0.04 2.99 2.80 1aw9A1 LYS 178 HE3 -0.11 0.01 -0.03 -0.04 2.99 2.81 1aw9A1 THR 179 H 0.02 0.40 -0.36 -0.55 8.28 7.79 1aw9A1 THR 179 HA 0.01 0.30 0.97 -0.75 4.39 4.92 1aw9A1 THR 179 HB 0.01 -0.02 0.11 -0.04 4.32 4.38 1aw9A1 THR 179 HG23 0.03 0.06 -0.11 -0.04 1.22 1.16 1aw9A1 PRO 180 HA 0.01 0.13 0.43 -0.51 4.44 4.50 1aw9A1 PRO 180 HB2 0.01 -0.02 -0.04 -0.04 2.28 2.18 1aw9A1 PRO 180 HB3 0.01 0.03 0.13 -0.04 2.02 2.14 1aw9A1 PRO 180 HG2 -0.00 0.04 0.09 -0.04 2.03 2.12 1aw9A1 PRO 180 HG3 0.00 0.09 0.08 -0.04 2.03 2.16 1aw9A1 PRO 180 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 1aw9A1 PRO 180 HD3 0.00 0.29 0.25 -0.04 3.65 4.15 1aw9A1 LYS 181 H 0.01 0.14 -0.51 -0.55 8.42 7.51 1aw9A1 LYS 181 HA 0.01 0.20 0.94 -0.75 4.32 4.72 1aw9A1 LYS 181 HB2 0.01 0.07 0.01 -0.04 1.87 1.91 1aw9A1 LYS 181 HB3 0.01 -0.04 0.16 -0.04 1.79 1.87 1aw9A1 LYS 181 HG2 0.01 -0.01 -0.13 -0.04 1.46 1.28 1aw9A1 LYS 181 HG3 0.01 -0.00 -0.01 -0.04 1.46 1.42 1aw9A1 LYS 181 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1aw9A1 LYS 181 HD3 0.01 0.14 -0.02 -0.04 1.68 1.77 1aw9A1 LYS 181 HE2 0.01 0.01 -0.10 -0.04 2.99 2.87 1aw9A1 LYS 181 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 1aw9A1 ALA 182 H 0.02 0.52 -0.25 -0.55 8.40 8.14 1aw9A1 ALA 182 HA 0.01 0.06 0.27 -0.75 4.34 3.92 1aw9A1 ALA 182 HB3 0.04 0.05 0.14 -0.04 1.41 1.60 1aw9A1 GLY 183 H 0.02 0.18 -0.50 -0.55 8.43 7.59 1aw9A1 GLY 183 HA2 0.04 0.02 0.26 -0.51 4.01 3.81 1aw9A1 GLY 183 HA3 0.03 0.09 0.20 -0.51 4.01 3.82 1aw9A1 LEU 184 H 0.02 0.49 -0.47 -0.55 8.37 7.87 1aw9A1 LEU 184 HA 0.03 0.03 0.31 -0.75 4.35 3.98 1aw9A1 LEU 184 HB2 0.02 0.08 0.04 -0.04 1.64 1.74 1aw9A1 LEU 184 HB3 0.03 -0.03 -0.03 -0.04 1.64 1.57 1aw9A1 LEU 184 HG 0.02 -0.03 0.05 -0.04 1.64 1.64 1aw9A1 LEU 184 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 1aw9A1 LEU 184 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 1aw9A1 VAL 185 H 0.03 0.38 -0.29 -0.55 8.24 7.82 1aw9A1 VAL 185 HA 0.09 0.08 0.54 -0.75 4.13 4.09 1aw9A1 VAL 185 HB 0.00 0.16 0.12 -0.04 2.12 2.35 1aw9A1 VAL 185 HG13 0.09 -0.01 -0.26 -0.04 0.97 0.75 1aw9A1 VAL 185 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 1aw9A1 ALA 186 H 0.07 0.37 -0.01 -0.55 8.40 8.29 1aw9A1 ALA 186 HA 0.11 0.04 0.26 -0.75 4.34 3.99 1aw9A1 ALA 186 HB3 0.07 -0.00 0.02 -0.04 1.41 1.46 1aw9A1 ALA 187 H 0.05 0.58 -0.35 -0.55 8.40 8.14 1aw9A1 ALA 187 HA 0.04 0.03 0.27 -0.75 4.34 3.92 1aw9A1 ALA 187 HB3 0.04 -0.01 0.03 -0.04 1.41 1.43 1aw9A1 ARG 188 H 0.07 0.50 -0.72 -0.55 8.46 7.76 1aw9A1 ARG 188 HA 0.06 0.18 0.94 -0.75 4.34 4.76 1aw9A1 ARG 188 HB2 0.10 0.13 0.20 -0.04 1.90 2.28 1aw9A1 ARG 188 HB3 0.10 -0.20 0.10 -0.04 1.80 1.76 1aw9A1 ARG 188 HG2 0.07 -0.05 0.00 -0.04 1.67 1.65 1aw9A1 ARG 188 HG3 0.06 0.03 -0.31 -0.04 1.67 1.41 1aw9A1 ARG 188 HD2 0.07 0.33 0.06 -0.04 3.22 3.64 1aw9A1 ARG 188 HD3 0.08 0.02 -0.11 -0.04 3.22 3.17 1aw9A1 PRO 189 HA -0.05 0.11 0.39 -0.51 4.44 4.38 1aw9A1 PRO 189 HB2 -0.35 -0.03 0.10 -0.04 2.28 1.95 1aw9A1 PRO 189 HB3 -0.21 0.05 0.05 -0.04 2.02 1.87 1aw9A1 PRO 189 HG2 -0.02 0.04 0.08 -0.04 2.03 2.08 1aw9A1 PRO 189 HG3 -0.03 0.08 0.06 -0.04 2.03 2.10 1aw9A1 PRO 189 HD2 0.05 0.05 0.20 -0.04 3.68 3.94 1aw9A1 PRO 189 HD3 0.03 0.45 0.15 -0.04 3.65 4.24 1aw9A1 HIS 190 H -0.04 0.14 -0.10 -0.55 8.41 7.87 1aw9A1 HIS 190 HA 0.04 0.13 0.62 -0.75 4.63 4.66 1aw9A1 HIS 190 HB2 -0.03 -0.01 -0.08 -0.04 3.26 3.10 1aw9A1 HIS 190 HB3 -0.05 0.16 -0.15 -0.04 3.20 3.11 1aw9A1 HIS 190 HD2 -0.04 0.10 -0.03 -0.04 6.97 6.95 1aw9A1 HIS 190 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69 1aw9A1 VAL 191 H 0.16 0.09 -0.25 -0.55 8.24 7.70 1aw9A1 VAL 191 HA 0.30 0.04 0.43 -0.75 4.13 4.15 1aw9A1 VAL 191 HB 0.17 0.24 0.20 -0.04 2.12 2.68 1aw9A1 VAL 191 HG13 0.31 -0.02 -0.04 -0.04 0.97 1.18 1aw9A1 VAL 191 HG23 0.11 -0.02 -0.01 -0.04 0.95 0.99 1aw9A1 LYS 192 H 0.17 0.74 -0.08 -0.55 8.42 8.69 1aw9A1 LYS 192 HA 0.31 -0.04 0.17 -0.75 4.32 4.00 1aw9A1 LYS 192 HB2 0.13 0.24 0.02 -0.04 1.87 2.22 1aw9A1 LYS 192 HB3 0.08 0.07 0.09 -0.04 1.79 1.99 1aw9A1 LYS 192 HG2 0.10 -0.05 -0.21 -0.04 1.46 1.27 1aw9A1 LYS 192 HG3 0.19 -0.08 -0.06 -0.04 1.46 1.46 1aw9A1 LYS 192 HD2 0.08 0.07 0.09 -0.04 1.69 1.89 1aw9A1 LYS 192 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 1aw9A1 LYS 192 HE2 0.08 -0.04 -0.04 -0.04 2.99 2.95 1aw9A1 LYS 192 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.96 1aw9A1 ALA 193 H 0.10 0.55 -0.09 -0.55 8.40 8.41 1aw9A1 ALA 193 HA 0.04 0.00 0.43 -0.75 4.34 4.06 1aw9A1 ALA 193 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 1aw9A1 TRP 194 H 0.31 0.63 -0.16 -0.55 7.97 8.20 1aw9A1 TRP 194 HE1 0.14 -0.21 0.05 -0.04 10.20 10.14 1aw9A1 TRP 194 HA -0.09 0.01 0.42 -0.75 4.62 4.21 1aw9A1 TRP 194 HB2 -0.05 0.10 0.17 -0.04 3.23 3.41 1aw9A1 TRP 194 HB3 0.06 0.18 0.27 -0.04 3.23 3.70 1aw9A1 TRP 194 HD1 -0.21 0.14 0.14 -0.04 7.22 7.24 1aw9A1 TRP 194 HE3 0.10 0.18 0.04 -0.04 7.59 7.87 1aw9A1 TRP 194 HZ2 -0.29 -0.08 0.00 -0.04 7.44 7.03 1aw9A1 TRP 194 HZ3 -0.10 -0.01 -0.04 -0.04 7.13 6.94 1aw9A1 TRP 194 HH2 -0.74 -0.03 -0.02 -0.04 7.19 6.35 1aw9A1 TRP 195 H 0.42 0.65 -0.21 -0.55 7.97 8.29 1aw9A1 TRP 195 HE1 0.03 0.03 -0.09 -0.04 10.20 10.13 1aw9A1 TRP 195 HA -0.53 -0.04 0.43 -0.75 4.62 3.73 1aw9A1 TRP 195 HB2 -0.05 -0.06 0.01 -0.04 3.23 3.10 1aw9A1 TRP 195 HB3 0.03 0.15 0.08 -0.04 3.23 3.46 1aw9A1 TRP 195 HD1 0.03 0.01 -0.11 -0.04 7.22 7.11 1aw9A1 TRP 195 HE3 -0.41 -0.02 0.04 -0.04 7.59 7.15 1aw9A1 TRP 195 HZ2 0.08 0.06 -0.10 -0.04 7.44 7.45 1aw9A1 TRP 195 HZ3 -0.40 -0.04 -0.02 -0.04 7.13 6.63 1aw9A1 TRP 195 HH2 0.18 0.04 -0.05 -0.04 7.19 7.32 1aw9A1 GLU 196 H -0.00 0.69 -0.08 -0.55 8.60 8.66 1aw9A1 GLU 196 HA -0.61 0.01 0.50 -0.75 4.29 3.43 1aw9A1 GLU 196 HB2 -0.07 0.11 0.20 -0.04 2.09 2.29 1aw9A1 GLU 196 HB3 -0.14 -0.06 0.04 -0.04 1.99 1.79 1aw9A1 GLU 196 HG2 -0.21 -0.04 0.02 -0.04 2.34 2.07 1aw9A1 GLU 196 HG3 -0.08 0.05 0.02 -0.04 2.34 2.29 1aw9A1 ALA 197 H -0.11 0.61 -0.26 -0.55 8.40 8.10 1aw9A1 ALA 197 HA -0.09 0.02 0.43 -0.75 4.34 3.94 1aw9A1 ALA 197 HB3 -0.00 0.04 0.09 -0.04 1.41 1.49 1aw9A1 ILE 198 H -0.27 0.44 -0.19 -0.55 8.25 7.69 1aw9A1 ILE 198 HA -0.16 -0.02 0.38 -0.75 4.18 3.63 1aw9A1 ILE 198 HB -0.33 0.14 0.13 -0.04 1.89 1.80 1aw9A1 ILE 198 HG12 0.10 -0.12 0.01 -0.04 1.49 1.43 1aw9A1 ILE 198 HG13 -0.42 0.36 0.14 -0.04 1.21 1.25 1aw9A1 ILE 198 HG23 -0.31 -0.03 -0.10 -0.04 0.93 0.45 1aw9A1 ILE 198 HD13 -0.74 -0.03 -0.04 -0.04 0.88 0.03 1aw9A1 VAL 199 H -0.67 0.48 -0.19 -0.55 8.24 7.31 1aw9A1 VAL 199 HA -0.02 0.01 0.43 -0.75 4.13 3.81 1aw9A1 VAL 199 HB -0.36 0.04 -0.11 -0.04 2.12 1.65 1aw9A1 VAL 199 HG13 -0.11 -0.01 -0.01 -0.04 0.97 0.80 1aw9A1 VAL 199 HG23 -1.61 0.02 0.07 -0.04 0.95 -0.61 1aw9A1 ALA 200 H -0.22 0.39 -0.31 -0.55 8.40 7.71 1aw9A1 ALA 200 HA -0.09 0.02 0.43 -0.75 4.34 3.95 1aw9A1 ALA 200 HB3 -0.10 0.03 0.09 -0.04 1.41 1.40 1aw9A1 ARG 201 H -0.11 0.28 -0.55 -0.55 8.46 7.53 1aw9A1 ARG 201 HA -0.11 0.06 0.42 -0.75 4.34 3.96 1aw9A1 ARG 201 HB2 -0.07 0.15 0.16 -0.04 1.90 2.09 1aw9A1 ARG 201 HB3 -0.17 -0.18 0.04 -0.04 1.80 1.45 1aw9A1 ARG 201 HG2 -0.26 0.02 0.05 -0.04 1.67 1.43 1aw9A1 ARG 201 HG3 -0.29 0.13 0.16 -0.04 1.67 1.63 1aw9A1 ARG 201 HD2 -1.37 -0.04 0.02 -0.04 3.22 1.80 1aw9A1 ARG 201 HD3 -0.60 -0.08 0.03 -0.04 3.22 2.52 1aw9A1 PRO 202 HA -0.03 0.13 0.38 -0.51 4.44 4.41 1aw9A1 PRO 202 HB2 -0.03 -0.01 0.09 -0.04 2.28 2.29 1aw9A1 PRO 202 HB3 -0.03 0.05 0.09 -0.04 2.02 2.10 1aw9A1 PRO 202 HG2 -0.04 0.03 0.12 -0.04 2.03 2.09 1aw9A1 PRO 202 HG3 -0.04 0.11 0.15 -0.04 2.03 2.20 1aw9A1 PRO 202 HD2 -0.08 0.02 0.22 -0.04 3.68 3.80 1aw9A1 PRO 202 HD3 -0.07 0.20 0.28 -0.04 3.65 4.02 1aw9A1 ALA 203 H -0.02 0.14 -0.12 -0.55 8.40 7.84 1aw9A1 ALA 203 HA 0.02 0.12 0.35 -0.75 4.34 4.07 1aw9A1 ALA 203 HB3 0.04 0.01 -0.07 -0.04 1.41 1.35 1aw9A1 PHE 204 H 0.12 0.09 -0.35 -0.55 8.34 7.65 1aw9A1 PHE 204 HA 0.03 -0.02 0.33 -0.75 4.62 4.21 1aw9A1 PHE 204 HB2 -0.03 -0.08 0.11 -0.04 3.15 3.11 1aw9A1 PHE 204 HB3 -0.07 0.30 0.08 -0.04 3.06 3.33 1aw9A1 PHE 204 HD2 -0.00 0.04 -0.01 -0.04 7.28 7.27 1aw9A1 PHE 204 HE2 0.18 -0.02 -0.10 -0.04 7.38 7.39 1aw9A1 PHE 204 HZ 0.29 0.03 -0.15 -0.04 7.32 7.45 1aw9A1 GLN 205 H 0.01 0.47 -0.29 -0.55 8.47 8.12 1aw9A1 GLN 205 HE21 -0.04 -0.14 -0.03 -0.04 6.97 6.72 1aw9A1 GLN 205 HE22 0.01 0.29 0.01 -0.04 7.69 7.96 1aw9A1 GLN 205 HA -0.13 0.03 0.34 -0.75 4.36 3.84 1aw9A1 GLN 205 HB2 -0.04 0.19 0.17 -0.04 2.15 2.43 1aw9A1 GLN 205 HB3 -0.05 -0.07 -0.03 -0.04 2.02 1.82 1aw9A1 GLN 205 HG2 -0.02 0.25 -0.16 -0.04 2.40 2.43 1aw9A1 GLN 205 HG3 -0.04 -0.08 -0.05 -0.04 2.39 2.18 1aw9A1 LYS 206 H -0.05 0.41 -0.32 -0.55 8.42 7.91 1aw9A1 LYS 206 HA -0.05 0.02 0.40 -0.75 4.32 3.94 1aw9A1 LYS 206 HB2 -0.02 0.05 0.14 -0.04 1.87 2.01 1aw9A1 LYS 206 HB3 0.00 0.08 0.14 -0.04 1.79 1.97 1aw9A1 LYS 206 HG2 -0.02 -0.02 -0.07 -0.04 1.46 1.31 1aw9A1 LYS 206 HG3 -0.03 -0.03 0.02 -0.04 1.46 1.38 1aw9A1 LYS 206 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.65 1aw9A1 LYS 206 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 1aw9A1 LYS 206 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.89 1aw9A1 LYS 206 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1aw9A1 THR 207 H -0.07 0.54 -0.05 -0.55 8.28 8.14 1aw9A1 THR 207 HA 0.01 -0.01 0.27 -0.75 4.39 3.90 1aw9A1 THR 207 HB -0.37 0.13 0.14 -0.04 4.32 4.18 1aw9A1 THR 207 HG23 0.05 -0.03 -0.16 -0.04 1.22 1.04 1aw9A1 VAL 208 H -0.43 0.66 -0.10 -0.55 8.24 7.81 1aw9A1 VAL 208 HA -0.18 -0.04 0.34 -0.75 4.13 3.50 1aw9A1 VAL 208 HB -0.25 0.13 0.09 -0.04 2.12 2.05 1aw9A1 VAL 208 HG13 -0.09 -0.01 -0.15 -0.04 0.97 0.68 1aw9A1 VAL 208 HG23 -0.55 -0.00 0.01 -0.04 0.95 0.37 1aw9A1 ALA 209 H -0.12 0.40 -0.36 -0.55 8.40 7.77 1aw9A1 ALA 209 HA -0.06 -0.01 0.43 -0.75 4.34 3.94 1aw9A1 ALA 209 HB3 -0.05 0.05 0.14 -0.04 1.41 1.51 1aw9A1 ALA 210 H -0.04 0.42 -0.35 -0.55 8.40 7.88 1aw9A1 ALA 210 HA -0.02 0.06 0.60 -0.75 4.34 4.22 1aw9A1 ALA 210 HB3 0.01 -0.02 0.06 -0.04 1.41 1.42 1aw9A1 ILE 211 H -0.02 0.41 -0.23 -0.55 8.25 7.86 1aw9A1 ILE 211 HA 0.03 0.06 0.42 -0.75 4.18 3.94 1aw9A1 ILE 211 HB -0.02 0.07 0.16 -0.04 1.89 2.06 1aw9A1 ILE 211 HG12 0.09 -0.01 -0.00 -0.04 1.49 1.53 1aw9A1 ILE 211 HG13 0.00 0.15 0.07 -0.04 1.21 1.39 1aw9A1 ILE 211 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.77 1aw9A1 ILE 211 HD13 0.03 -0.03 -0.01 -0.04 0.88 0.83 1aw9A1 PRO 212 HA -0.00 0.13 0.33 -0.51 4.44 4.39 1aw9A1 PRO 212 HB2 0.01 -0.02 0.18 -0.04 2.28 2.41 1aw9A1 PRO 212 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1aw9A1 PRO 212 HG2 0.03 -0.01 -0.07 -0.04 2.03 1.94 1aw9A1 PRO 212 HG3 0.02 -0.09 0.04 -0.04 2.03 1.96 1aw9A1 PRO 212 HD2 0.04 0.08 -0.08 -0.04 3.68 3.68 1aw9A1 PRO 212 HD3 0.03 0.24 0.23 -0.04 3.65 4.11 1aw9A1 LEU 213 H -0.01 0.71 0.01 -0.55 8.37 8.54 1aw9A1 LEU 213 HA -0.01 0.01 0.42 -0.75 4.35 4.02 1aw9A1 LEU 213 HB2 -0.03 0.10 0.11 -0.04 1.64 1.77 1aw9A1 LEU 213 HB3 -0.03 0.09 -0.04 -0.04 1.64 1.62 1aw9A1 LEU 213 HG -0.08 -0.01 -0.01 -0.04 1.64 1.50 1aw9A1 LEU 213 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.75 1aw9A1 LEU 213 HD23 -0.10 -0.02 -0.02 -0.04 0.89 0.71 1aw9A1 PRO 214 HA -0.00 0.06 0.42 -0.51 4.44 4.41 1aw9A1 PRO 214 HB2 -0.00 0.15 0.09 -0.04 2.28 2.48 1aw9A1 PRO 214 HB3 0.00 -0.04 0.15 -0.04 2.02 2.08 1aw9A1 PRO 214 HG2 -0.01 0.02 -0.00 -0.04 2.03 2.00 1aw9A1 PRO 214 HG3 0.00 -0.01 0.07 -0.04 2.03 2.05 1aw9A1 PRO 214 HD2 -0.01 0.02 0.19 -0.04 3.68 3.84 1aw9A1 PRO 214 HD3 0.01 0.13 0.23 -0.04 3.65 3.97 1aw9A1 PRO 215 HA -0.01 0.10 0.65 -0.51 4.44 4.67 1aw9A1 PRO 215 HB2 -0.01 0.03 0.07 -0.04 2.28 2.33 1aw9A1 PRO 215 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.07 1aw9A1 PRO 215 HG2 -0.00 0.11 0.10 -0.04 2.03 2.20 1aw9A1 PRO 215 HG3 -0.00 -0.04 0.09 -0.04 2.03 2.03 1aw9A1 PRO 215 HD2 -0.00 0.04 0.26 -0.04 3.68 3.94 1aw9A1 PRO 215 HD3 -0.01 0.14 0.16 -0.04 3.65 3.90 1aw9A1 PRO 216 HA -0.01 0.10 0.30 -0.51 4.44 4.32 1aw9A1 PRO 216 HB2 -0.00 -0.06 0.03 -0.04 2.28 2.20 1aw9A1 PRO 216 HB3 -0.00 0.01 0.14 -0.04 2.02 2.12 1aw9A1 PRO 216 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 1aw9A1 PRO 216 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 1aw9A1 PRO 216 HD2 -0.01 0.06 0.17 -0.04 3.68 3.86 1aw9A1 PRO 216 HD3 -0.01 0.19 0.23 -0.04 3.65 4.02 1aw9A1 PRO 217 HA -0.00 0.16 0.37 -0.51 4.44 4.46 1aw9A1 PRO 217 HB2 -0.00 -0.02 0.08 -0.04 2.28 2.30 1aw9A1 PRO 217 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1aw9A1 PRO 217 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 1aw9A1 PRO 217 HG3 -0.00 0.08 0.03 -0.04 2.03 2.11 1aw9A1 PRO 217 HD2 -0.00 0.07 0.15 -0.04 3.68 3.85 1aw9A1 PRO 217 HD3 -0.00 0.14 0.15 -0.04 3.65 3.89