============================================================================= 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. PHE 7 1.000 46.876 5.992 103.711 -99.200 -91.000 PHE 14 1.000 47.802 18.423 105.256 -99.200 -91.000 TYR 15 0.840 44.968 23.750 101.854 -99.200 -91.000 PHE 27 1.000 46.903 11.441 107.496 -99.200 -91.000 PHE 38 1.000 52.640 13.381 102.288 -99.200 -91.000 PHE 40 1.000 48.955 17.138 100.722 -99.200 -91.000 PHE 41 1.000 44.439 14.726 91.272 -99.200 -91.000 TYR 52 0.840 47.412 23.880 93.871 -99.200 -91.000 HIS 77 0.900 45.561 9.937 78.610 -99.200 -91.000 PHE 81 1.000 46.164 11.939 72.088 -99.200 -91.000 PHE 87 1.000 42.643 28.798 71.731 -99.200 -91.000 PHE 98 1.000 48.187 21.151 79.235 -99.200 -91.000 TYR 101 0.840 54.111 16.722 81.986 -99.200 -91.000 HIS 103 0.900 51.806 17.973 75.366 -99.200 -91.000 PHE 112 1.000 45.755 16.947 70.622 -99.200 -91.000 PHE 117 1.000 38.924 27.637 88.439 -99.200 -91.000 TYR 123 0.840 32.669 36.731 72.647 -99.200 -91.000 PHE 138 1.000 41.012 13.795 71.204 -99.200 -91.000 TYR 139 0.840 35.893 20.501 74.392 -99.200 -91.000 HIS 143 0.900 39.209 21.204 86.579 -99.200 -91.000 PHE 191 1.000 54.497 9.383 93.834 -99.200 -91.000 TYR 204 0.840 29.270 11.639 91.801 -99.200 -91.000 PHE 239 1.000 43.493 14.309 107.119 -99.200 -91.000 PHE 241 1.000 37.154 10.296 115.358 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pw5A1 LEU 2 HA 0.08 -0.06 0.15 -0.75 4.35 3.76 1pw5A1 LEU 2 HB2 0.06 -0.06 0.03 -0.04 1.64 1.64 1pw5A1 LEU 2 HB3 0.07 0.09 -0.05 -0.04 1.64 1.71 1pw5A1 LEU 2 HG 0.18 -0.07 0.07 -0.04 1.64 1.78 1pw5A1 LEU 2 HD13 0.18 -0.01 -0.05 -0.04 0.93 1.01 1pw5A1 LEU 2 HD23 0.09 0.04 -0.03 -0.04 0.89 0.95 1pw5A1 ASP 3 H 0.13 0.19 0.08 -0.55 8.40 8.25 1pw5A1 ASP 3 HA 0.09 0.12 0.38 -0.75 4.63 4.46 1pw5A1 ASP 3 HB2 0.05 -0.00 0.00 -0.04 2.71 2.72 1pw5A1 ASP 3 HB3 0.04 0.26 -0.45 -0.04 2.70 2.50 1pw5A1 LYS 4 H 0.03 0.10 -0.66 -0.55 8.42 7.34 1pw5A1 LYS 4 HA 0.01 0.22 0.84 -0.75 4.32 4.64 1pw5A1 LYS 4 HB2 -0.00 -0.05 0.13 -0.04 1.87 1.92 1pw5A1 LYS 4 HB3 0.01 0.01 -0.05 -0.04 1.79 1.71 1pw5A1 LYS 4 HG2 0.01 0.07 -0.09 -0.04 1.46 1.41 1pw5A1 LYS 4 HG3 -0.01 0.03 -0.26 -0.04 1.46 1.19 1pw5A1 LYS 4 HD2 -0.01 0.01 0.00 -0.04 1.69 1.66 1pw5A1 LYS 4 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 1pw5A1 LYS 4 HE2 -0.00 -0.07 0.01 -0.04 2.99 2.88 1pw5A1 LYS 4 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1pw5A1 ILE 5 H 0.02 -0.01 -0.21 -0.55 8.25 7.51 1pw5A1 ILE 5 HA -0.12 0.09 0.66 -0.75 4.18 4.06 1pw5A1 ILE 5 HB -0.03 -0.05 -0.06 -0.04 1.89 1.71 1pw5A1 ILE 5 HG12 0.00 -0.15 -0.13 -0.04 1.49 1.17 1pw5A1 ILE 5 HG13 0.03 0.00 -0.11 -0.04 1.21 1.09 1pw5A1 ILE 5 HG23 -0.84 0.02 -0.49 -0.04 0.93 -0.42 1pw5A1 ILE 5 HD13 -0.09 0.05 -0.14 -0.04 0.88 0.66 1pw5A1 GLU 6 H -0.22 0.51 0.25 -0.55 8.60 8.60 1pw5A1 GLU 6 HA -0.10 0.27 1.10 -0.75 4.29 4.80 1pw5A1 GLU 6 HB2 -0.10 0.05 0.15 -0.04 2.09 2.15 1pw5A1 GLU 6 HB3 -0.07 -0.07 0.04 -0.04 1.99 1.84 1pw5A1 GLU 6 HG2 -0.04 0.12 0.01 -0.04 2.34 2.40 1pw5A1 GLU 6 HG3 -0.05 0.01 -0.21 -0.04 2.34 2.06 1pw5A1 LEU 7 H -0.30 0.45 0.36 -0.55 8.37 8.34 1pw5A1 LEU 7 HA -0.18 0.42 1.14 -0.75 4.35 4.98 1pw5A1 LEU 7 HB2 -0.14 -0.08 -0.11 -0.04 1.64 1.27 1pw5A1 LEU 7 HB3 -0.16 0.04 -0.04 -0.04 1.64 1.44 1pw5A1 LEU 7 HG -0.20 -0.01 -0.39 -0.04 1.64 1.00 1pw5A1 LEU 7 HD13 -0.33 0.03 -0.29 -0.04 0.93 0.29 1pw5A1 LEU 7 HD23 -0.19 -0.02 -0.22 -0.04 0.89 0.42 1pw5A1 PHE 8 H 0.05 0.65 0.37 -0.55 8.34 8.86 1pw5A1 PHE 8 HA 0.02 0.48 1.08 -0.75 4.62 5.45 1pw5A1 PHE 8 HB2 0.09 -0.09 0.08 -0.04 3.15 3.18 1pw5A1 PHE 8 HB3 0.14 -0.01 -0.16 -0.04 3.06 2.98 1pw5A1 PHE 8 HD2 0.06 0.04 -0.21 -0.04 7.28 7.14 1pw5A1 PHE 8 HE2 0.06 0.01 -0.20 -0.04 7.38 7.21 1pw5A1 PHE 8 HZ 0.07 -0.03 -0.16 -0.04 7.32 7.16 1pw5A1 ILE 9 H 0.08 0.72 0.26 -0.55 8.25 8.76 1pw5A1 ILE 9 HA 0.03 0.21 0.69 -0.75 4.18 4.36 1pw5A1 ILE 9 HB 0.03 0.02 -0.02 -0.04 1.89 1.87 1pw5A1 ILE 9 HG12 -0.06 -0.02 -0.12 -0.04 1.49 1.24 1pw5A1 ILE 9 HG13 -0.04 0.18 -0.06 -0.04 1.21 1.25 1pw5A1 ILE 9 HG23 0.04 -0.04 -0.22 -0.04 0.93 0.68 1pw5A1 ILE 9 HD13 -0.10 -0.04 -0.15 -0.04 0.88 0.54 1pw5A1 LEU 10 H 0.07 0.44 0.27 -0.55 8.37 8.60 1pw5A1 LEU 10 HA 0.19 0.43 1.12 -0.75 4.35 5.34 1pw5A1 LEU 10 HB2 -0.18 -0.13 0.01 -0.04 1.64 1.30 1pw5A1 LEU 10 HB3 0.25 -0.03 -0.00 -0.04 1.64 1.82 1pw5A1 LEU 10 HG 0.03 0.21 -0.19 -0.04 1.64 1.65 1pw5A1 LEU 10 HD13 -0.32 -0.04 -0.11 -0.04 0.93 0.43 1pw5A1 LEU 10 HD23 0.25 0.05 -0.27 -0.04 0.89 0.88 1pw5A1 ASP 11 H 0.21 0.38 0.24 -0.55 8.40 8.69 1pw5A1 ASP 11 HA 0.15 0.24 0.60 -0.75 4.63 4.87 1pw5A1 ASP 11 HB2 0.11 0.01 0.22 -0.04 2.71 3.02 1pw5A1 ASP 11 HB3 0.04 0.02 0.15 -0.04 2.70 2.87 1pw5A1 ASP 13 HA -0.66 0.03 0.26 -0.75 4.63 3.50 1pw5A1 ASP 13 HB2 -0.05 -0.00 0.08 -0.04 2.71 2.70 1pw5A1 ASP 13 HB3 -0.08 -0.02 0.11 -0.04 2.70 2.67 1pw5A1 GLY 14 H -0.14 0.52 0.24 -0.55 8.43 8.51 1pw5A1 GLY 14 HA2 -0.05 0.07 0.32 -0.51 4.01 3.84 1pw5A1 GLY 14 HA3 -0.05 0.08 0.67 -0.51 4.01 4.21 1pw5A1 THR 15 H -0.08 0.02 -0.65 -0.55 8.28 7.03 1pw5A1 THR 15 HA -0.01 0.24 0.95 -0.75 4.39 4.81 1pw5A1 THR 15 HB 0.13 -0.04 -0.07 -0.04 4.32 4.30 1pw5A1 THR 15 HG23 0.30 0.05 -0.27 -0.04 1.22 1.26 1pw5A1 PHE 16 H 0.13 0.08 0.01 -0.55 8.34 8.01 1pw5A1 PHE 16 HA 0.22 0.15 0.71 -0.75 4.62 4.95 1pw5A1 PHE 16 HB2 0.23 0.23 0.08 -0.04 3.15 3.65 1pw5A1 PHE 16 HB3 0.02 -0.03 0.08 -0.04 3.06 3.09 1pw5A1 PHE 16 HD2 0.08 0.01 -0.15 -0.04 7.28 7.18 1pw5A1 PHE 16 HE2 -0.03 0.04 -0.06 -0.04 7.38 7.29 1pw5A1 PHE 16 HZ 0.02 0.02 -0.14 -0.04 7.32 7.18 1pw5A1 TYR 17 H -0.21 0.08 0.11 -0.55 8.29 7.72 1pw5A1 TYR 17 HA 0.03 0.11 0.60 -0.75 4.56 4.54 1pw5A1 TYR 17 HB2 0.06 0.10 -0.37 -0.04 3.06 2.81 1pw5A1 TYR 17 HB3 0.16 0.07 -0.23 -0.04 2.98 2.94 1pw5A1 TYR 17 HD2 0.11 -0.07 -0.29 -0.04 7.15 6.87 1pw5A1 TYR 17 HE2 -0.08 -0.02 -0.10 -0.04 6.85 6.60 1pw5A1 LEU 18 H 0.23 0.92 0.09 -0.55 8.37 9.05 1pw5A1 LEU 18 HA 0.08 -0.08 0.67 -0.75 4.35 4.26 1pw5A1 LEU 18 HB2 0.01 0.05 -0.32 -0.04 1.64 1.35 1pw5A1 LEU 18 HB3 0.04 0.09 -0.03 -0.04 1.64 1.70 1pw5A1 LEU 18 HG 0.03 0.01 -0.20 -0.04 1.64 1.44 1pw5A1 LEU 18 HD13 0.00 -0.04 0.06 -0.04 0.93 0.91 1pw5A1 LEU 18 HD23 -0.00 0.04 -0.03 -0.04 0.89 0.86 1pw5A1 ASP 19 H 0.12 0.12 0.10 -0.55 8.40 8.20 1pw5A1 ASP 19 HA 0.08 0.00 0.32 -0.75 4.63 4.28 1pw5A1 ASP 19 HB2 0.04 -0.02 -0.12 -0.04 2.71 2.57 1pw5A1 ASP 19 HB3 0.05 0.27 0.14 -0.04 2.70 3.12 1pw5A1 ASP 20 H 0.21 -0.01 -0.16 -0.55 8.40 7.90 1pw5A1 ASP 20 HA -0.05 -0.00 0.19 -0.75 4.63 4.01 1pw5A1 ASP 20 HB2 0.01 0.20 0.04 -0.04 2.71 2.92 1pw5A1 ASP 20 HB3 -0.03 0.03 0.12 -0.04 2.70 2.77 1pw5A1 SER 21 H 0.11 0.25 -0.78 -0.55 8.46 7.49 1pw5A1 SER 21 HA 0.02 0.17 0.87 -0.75 4.49 4.79 1pw5A1 SER 21 HB2 0.04 0.06 0.06 -0.04 3.95 4.08 1pw5A1 SER 21 HB3 0.03 -0.02 0.06 -0.04 3.93 3.96 1pw5A1 LEU 22 H 0.04 0.17 0.09 -0.55 8.37 8.12 1pw5A1 LEU 22 HA 0.16 0.02 0.45 -0.75 4.35 4.22 1pw5A1 LEU 22 HB2 0.02 -0.03 0.07 -0.04 1.64 1.67 1pw5A1 LEU 22 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.61 1pw5A1 LEU 22 HG 0.07 0.02 -0.00 -0.04 1.64 1.68 1pw5A1 LEU 22 HD13 0.05 0.02 -0.01 -0.04 0.93 0.95 1pw5A1 LEU 22 HD23 0.24 0.00 -0.03 -0.04 0.89 1.05 1pw5A1 LEU 23 H -0.03 0.48 0.32 -0.55 8.37 8.59 1pw5A1 LEU 23 HA 0.00 0.22 0.79 -0.75 4.35 4.61 1pw5A1 LEU 23 HB2 -0.01 0.10 -0.12 -0.04 1.64 1.58 1pw5A1 LEU 23 HB3 -0.01 0.02 -0.08 -0.04 1.64 1.53 1pw5A1 LEU 23 HG 0.05 -0.23 -0.47 -0.04 1.64 0.95 1pw5A1 LEU 23 HD13 -0.00 0.02 -0.50 -0.04 0.93 0.40 1pw5A1 LEU 23 HD23 0.00 0.03 -0.11 -0.04 0.89 0.77 1pw5A1 PRO 24 HA -0.01 -0.03 0.42 -0.51 4.44 4.30 1pw5A1 PRO 24 HB2 -0.02 -0.01 0.10 -0.04 2.28 2.32 1pw5A1 PRO 24 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 1pw5A1 PRO 24 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 1pw5A1 PRO 24 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1pw5A1 PRO 24 HD2 -0.02 0.11 0.19 -0.04 3.68 3.91 1pw5A1 PRO 24 HD3 -0.00 0.28 0.24 -0.04 3.65 4.12 1pw5A1 GLY 25 H -0.01 0.13 0.17 -0.55 8.43 8.18 1pw5A1 GLY 25 HA2 0.03 0.02 0.31 -0.51 4.01 3.86 1pw5A1 GLY 25 HA3 0.05 0.10 0.57 -0.51 4.01 4.23 1pw5A1 SER 26 H -0.11 0.63 -0.23 -0.55 8.46 8.21 1pw5A1 SER 26 HA -0.49 0.06 0.37 -0.75 4.49 3.68 1pw5A1 SER 26 HB2 -0.53 -0.08 0.21 -0.04 3.95 3.50 1pw5A1 SER 26 HB3 -2.13 0.00 0.10 -0.04 3.93 1.86 1pw5A1 LEU 27 H -0.12 0.10 -0.06 -0.55 8.37 7.74 1pw5A1 LEU 27 HA 0.06 0.15 0.38 -0.75 4.35 4.19 1pw5A1 LEU 27 HB2 -0.01 -0.05 0.13 -0.04 1.64 1.67 1pw5A1 LEU 27 HB3 0.01 -0.00 0.01 -0.04 1.64 1.62 1pw5A1 LEU 27 HG 0.03 0.02 0.03 -0.04 1.64 1.68 1pw5A1 LEU 27 HD13 0.07 0.01 0.05 -0.04 0.93 1.03 1pw5A1 LEU 27 HD23 0.08 0.06 0.01 -0.04 0.89 0.99 1pw5A1 GLU 28 H 0.00 0.00 -0.20 -0.55 8.60 7.86 1pw5A1 GLU 28 HA 0.01 0.05 0.35 -0.75 4.29 3.94 1pw5A1 GLU 28 HB2 0.05 0.06 0.01 -0.04 2.09 2.17 1pw5A1 GLU 28 HB3 0.03 0.05 0.07 -0.04 1.99 2.10 1pw5A1 GLU 28 HG2 0.02 0.04 0.03 -0.04 2.34 2.39 1pw5A1 GLU 28 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 1pw5A1 PHE 29 H 0.08 0.31 -0.72 -0.55 8.34 7.45 1pw5A1 PHE 29 HA -0.05 0.04 0.50 -0.75 4.62 4.36 1pw5A1 PHE 29 HB2 -0.07 -0.06 0.06 -0.04 3.15 3.04 1pw5A1 PHE 29 HB3 -0.35 0.28 0.23 -0.04 3.06 3.18 1pw5A1 PHE 29 HD2 -0.30 -0.02 -0.04 -0.04 7.28 6.88 1pw5A1 PHE 29 HE2 -0.25 0.05 -0.20 -0.04 7.38 6.94 1pw5A1 PHE 29 HZ -0.44 0.09 -0.19 -0.04 7.32 6.74 1pw5A1 LEU 30 H -0.10 0.43 0.07 -0.55 8.37 8.23 1pw5A1 LEU 30 HA -0.62 0.08 0.36 -0.75 4.35 3.42 1pw5A1 LEU 30 HB2 -0.08 0.08 0.18 -0.04 1.64 1.78 1pw5A1 LEU 30 HB3 -0.23 0.01 0.02 -0.04 1.64 1.39 1pw5A1 LEU 30 HG 0.07 0.06 0.08 -0.04 1.64 1.81 1pw5A1 LEU 30 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.79 1pw5A1 LEU 30 HD23 -1.38 0.00 -0.04 -0.04 0.89 -0.57 1pw5A1 GLU 31 H -0.07 0.37 -0.20 -0.55 8.60 8.16 1pw5A1 GLU 31 HA -0.03 0.03 0.39 -0.75 4.29 3.93 1pw5A1 GLU 31 HB2 -0.02 0.10 0.07 -0.04 2.09 2.21 1pw5A1 GLU 31 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.93 1pw5A1 GLU 31 HG2 0.00 -0.00 0.03 -0.04 2.34 2.33 1pw5A1 GLU 31 HG3 -0.00 0.25 0.00 -0.04 2.34 2.55 1pw5A1 THR 32 H -0.09 0.39 -0.31 -0.55 8.28 7.72 1pw5A1 THR 32 HA -0.03 -0.05 0.40 -0.75 4.39 3.95 1pw5A1 THR 32 HB -0.09 0.21 0.15 -0.04 4.32 4.55 1pw5A1 THR 32 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1pw5A1 LEU 33 H -0.27 0.37 -0.36 -0.55 8.37 7.56 1pw5A1 LEU 33 HA -0.06 0.09 0.35 -0.75 4.35 3.98 1pw5A1 LEU 33 HB2 -0.21 0.12 0.05 -0.04 1.64 1.56 1pw5A1 LEU 33 HB3 -0.03 -0.01 -0.12 -0.04 1.64 1.44 1pw5A1 LEU 33 HG -0.60 -0.03 -0.11 -0.04 1.64 0.85 1pw5A1 LEU 33 HD13 -1.60 -0.02 -0.19 -0.04 0.93 -0.92 1pw5A1 LEU 33 HD23 -0.13 0.01 -0.20 -0.04 0.89 0.53 1pw5A1 LYS 34 H -0.06 0.35 -0.25 -0.55 8.42 7.90 1pw5A1 LYS 34 HA 0.02 0.08 0.47 -0.75 4.32 4.13 1pw5A1 LYS 34 HB2 -0.01 0.05 0.26 -0.04 1.87 2.14 1pw5A1 LYS 34 HB3 0.00 -0.06 0.14 -0.04 1.79 1.83 1pw5A1 LYS 34 HG2 0.05 0.02 0.05 -0.04 1.46 1.53 1pw5A1 LYS 34 HG3 0.03 -0.08 0.04 -0.04 1.46 1.40 1pw5A1 LYS 34 HD2 0.02 -0.08 0.00 -0.04 1.69 1.60 1pw5A1 LYS 34 HD3 0.01 0.03 -0.06 -0.04 1.68 1.63 1pw5A1 LYS 34 HE2 0.02 -0.03 0.04 -0.04 2.99 2.98 1pw5A1 LYS 34 HE3 0.03 0.12 0.10 -0.04 2.99 3.20 1pw5A1 GLU 35 H -0.01 0.45 0.04 -0.55 8.60 8.53 1pw5A1 GLU 35 HA 0.00 -0.02 0.39 -0.75 4.29 3.92 1pw5A1 GLU 35 HB2 -0.00 0.08 0.19 -0.04 2.09 2.32 1pw5A1 GLU 35 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 1pw5A1 GLU 35 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 1pw5A1 GLU 35 HG3 -0.00 0.02 0.11 -0.04 2.34 2.42 1pw5A1 LYS 36 H -0.00 0.57 -0.05 -0.55 8.42 8.38 1pw5A1 LYS 36 HA 0.02 -0.04 0.36 -0.75 4.32 3.91 1pw5A1 LYS 36 HB2 0.02 0.09 0.06 -0.04 1.87 2.00 1pw5A1 LYS 36 HB3 0.04 0.02 0.14 -0.04 1.79 1.96 1pw5A1 LYS 36 HG2 0.01 0.01 0.12 -0.04 1.46 1.55 1pw5A1 LYS 36 HG3 0.03 -0.05 0.05 -0.04 1.46 1.44 1pw5A1 LYS 36 HD2 0.02 0.03 0.04 -0.04 1.69 1.75 1pw5A1 LYS 36 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.63 1pw5A1 LYS 36 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 1pw5A1 LYS 36 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 1pw5A1 ASN 37 H 0.01 0.26 -1.38 -0.55 8.53 6.88 1pw5A1 ASN 37 HA 0.01 0.06 0.38 -0.75 4.76 4.46 1pw5A1 ASN 37 HB2 0.01 -0.05 -0.30 -0.04 2.88 2.50 1pw5A1 ASN 37 HB3 0.01 0.01 0.31 -0.04 2.79 3.08 1pw5A1 ASN 37 HD21 0.00 -0.11 0.03 -0.04 7.03 6.92 1pw5A1 ASN 37 HD22 0.01 0.02 0.08 -0.04 7.74 7.80 1pw5A1 LYS 38 H 0.03 0.97 0.22 -0.55 8.42 9.08 1pw5A1 LYS 38 HA 0.04 0.23 1.06 -0.75 4.32 4.90 1pw5A1 LYS 38 HB2 0.10 -0.19 -0.02 -0.04 1.87 1.72 1pw5A1 LYS 38 HB3 0.24 0.01 -0.06 -0.04 1.79 1.94 1pw5A1 LYS 38 HG2 0.08 -0.03 -0.48 -0.04 1.46 0.99 1pw5A1 LYS 38 HG3 0.22 -0.09 -0.14 -0.04 1.46 1.41 1pw5A1 LYS 38 HD2 0.14 -0.01 -0.07 -0.04 1.69 1.72 1pw5A1 LYS 38 HD3 0.06 0.15 -0.08 -0.04 1.68 1.77 1pw5A1 LYS 38 HE2 0.07 0.18 -0.02 -0.04 2.99 3.18 1pw5A1 LYS 38 HE3 0.16 -0.10 -0.05 -0.04 2.99 2.95 1pw5A1 ARG 39 H -0.00 0.98 0.41 -0.55 8.46 9.30 1pw5A1 ARG 39 HA -0.04 0.06 0.93 -0.75 4.34 4.55 1pw5A1 ARG 39 HB2 -0.09 0.12 0.14 -0.04 1.90 2.02 1pw5A1 ARG 39 HB3 -0.15 -0.06 0.01 -0.04 1.80 1.56 1pw5A1 ARG 39 HG2 -0.02 0.03 -0.17 -0.04 1.67 1.47 1pw5A1 ARG 39 HG3 -0.02 -0.02 -0.03 -0.04 1.67 1.55 1pw5A1 ARG 39 HD2 -0.05 0.04 0.00 -0.04 3.22 3.17 1pw5A1 ARG 39 HD3 -0.01 -0.04 -0.06 -0.04 3.22 3.07 1pw5A1 PHE 40 H -0.28 0.18 0.19 -0.55 8.34 7.88 1pw5A1 PHE 40 HA -0.09 0.20 1.03 -0.75 4.62 5.01 1pw5A1 PHE 40 HB2 -0.17 0.09 0.05 -0.04 3.15 3.08 1pw5A1 PHE 40 HB3 -0.10 0.00 -0.18 -0.04 3.06 2.74 1pw5A1 PHE 40 HD2 -0.40 0.05 -0.22 -0.04 7.28 6.67 1pw5A1 PHE 40 HE2 -0.20 -0.03 -0.04 -0.04 7.38 7.07 1pw5A1 PHE 40 HZ -0.03 -0.01 -0.01 -0.04 7.32 7.24 1pw5A1 VAL 41 H -0.02 0.64 0.20 -0.55 8.24 8.51 1pw5A1 VAL 41 HA -0.22 0.18 0.96 -0.75 4.13 4.29 1pw5A1 VAL 41 HB -0.17 -0.07 -0.02 -0.04 2.12 1.82 1pw5A1 VAL 41 HG13 0.01 0.04 -0.17 -0.04 0.97 0.81 1pw5A1 VAL 41 HG23 -0.87 0.00 -0.33 -0.04 0.95 -0.29 1pw5A1 PHE 42 H 0.14 0.61 0.34 -0.55 8.34 8.88 1pw5A1 PHE 42 HA 0.11 0.18 0.76 -0.75 4.62 4.92 1pw5A1 PHE 42 HB2 0.05 0.00 0.13 -0.04 3.15 3.29 1pw5A1 PHE 42 HB3 -0.01 -0.10 0.02 -0.04 3.06 2.94 1pw5A1 PHE 42 HD2 0.05 0.09 -0.10 -0.04 7.28 7.28 1pw5A1 PHE 42 HE2 -0.26 0.01 -0.09 -0.04 7.38 7.01 1pw5A1 PHE 42 HZ -2.08 -0.03 -0.08 -0.04 7.32 5.09 1pw5A1 PHE 43 H 0.30 0.63 0.39 -0.55 8.34 9.11 1pw5A1 PHE 43 HA 0.03 0.24 0.84 -0.75 4.62 4.98 1pw5A1 PHE 43 HB2 0.04 0.15 -0.23 -0.04 3.15 3.07 1pw5A1 PHE 43 HB3 0.04 0.03 -0.08 -0.04 3.06 3.00 1pw5A1 PHE 43 HD2 0.02 0.03 -0.29 -0.04 7.28 7.00 1pw5A1 PHE 43 HE2 0.00 -0.09 -0.27 -0.04 7.38 6.99 1pw5A1 PHE 43 HZ 0.00 -0.06 -0.14 -0.04 7.32 7.08 1pw5A1 THR 44 H -1.04 0.45 0.32 -0.55 8.28 7.47 1pw5A1 THR 44 HA -0.28 0.19 0.96 -0.75 4.39 4.51 1pw5A1 THR 44 HB -0.40 0.16 -0.07 -0.04 4.32 3.97 1pw5A1 THR 44 HG23 -0.72 0.03 0.04 -0.04 1.22 0.52 1pw5A1 ASN 45 H -0.19 0.25 0.20 -0.55 8.53 8.24 1pw5A1 ASN 45 HA -0.24 0.08 0.65 -0.75 4.76 4.49 1pw5A1 ASN 45 HB2 -0.09 0.05 0.16 -0.04 2.88 2.96 1pw5A1 ASN 45 HB3 -0.27 -0.04 0.13 -0.04 2.79 2.57 1pw5A1 ASN 45 HD21 0.16 0.17 0.09 -0.04 7.03 7.41 1pw5A1 ASN 45 HD22 0.12 -0.03 0.08 -0.04 7.74 7.86 1pw5A1 ASN 46 H -0.25 0.08 -0.31 -0.55 8.53 7.51 1pw5A1 ASN 46 HA -0.18 0.06 0.61 -0.75 4.76 4.50 1pw5A1 ASN 46 HB2 -0.00 0.07 0.12 -0.04 2.88 3.02 1pw5A1 ASN 46 HB3 0.06 0.05 0.16 -0.04 2.79 3.02 1pw5A1 ASN 46 HD21 0.39 0.05 0.00 -0.04 7.03 7.43 1pw5A1 ASN 46 HD22 0.22 0.08 0.03 -0.04 7.74 8.02 1pw5A1 SER 47 H 0.06 0.21 0.27 -0.55 8.46 8.45 1pw5A1 SER 47 HA 0.08 0.28 0.76 -0.75 4.49 4.85 1pw5A1 SER 47 HB2 0.13 0.04 0.15 -0.04 3.95 4.23 1pw5A1 SER 47 HB3 0.12 0.06 -0.01 -0.04 3.93 4.06 1pw5A1 SER 48 H 0.17 0.16 -0.24 -0.55 8.46 8.00 1pw5A1 SER 48 HA -0.01 0.09 0.70 -0.75 4.49 4.52 1pw5A1 SER 48 HB2 -0.29 -0.00 0.20 -0.04 3.95 3.81 1pw5A1 SER 48 HB3 -0.45 0.04 0.16 -0.04 3.93 3.64 1pw5A1 LEU 49 H 0.07 0.21 -0.22 -0.55 8.37 7.89 1pw5A1 LEU 49 HA -0.08 0.09 0.64 -0.75 4.35 4.25 1pw5A1 LEU 49 HB2 -0.48 0.04 -0.13 -0.04 1.64 1.03 1pw5A1 LEU 49 HB3 -0.35 -0.01 0.03 -0.04 1.64 1.28 1pw5A1 LEU 49 HG -0.14 -0.10 -0.36 -0.04 1.64 1.00 1pw5A1 LEU 49 HD13 -0.40 0.02 -0.10 -0.04 0.93 0.41 1pw5A1 LEU 49 HD23 -0.13 0.11 0.03 -0.04 0.89 0.86 1pw5A1 GLY 50 H -0.07 0.13 0.07 -0.55 8.43 8.01 1pw5A1 GLY 50 HA2 0.04 0.15 0.74 -0.51 4.01 4.44 1pw5A1 GLY 50 HA3 0.01 0.11 0.24 -0.51 4.01 3.87 1pw5A1 ALA 51 H 0.07 0.16 0.10 -0.55 8.40 8.19 1pw5A1 ALA 51 HA 0.22 0.07 0.19 -0.75 4.34 4.06 1pw5A1 ALA 51 HB3 0.09 0.05 0.05 -0.04 1.41 1.57 1pw5A1 GLN 52 H 0.05 0.12 -0.13 -0.55 8.47 7.96 1pw5A1 GLN 52 HA 0.04 0.11 0.35 -0.75 4.36 4.11 1pw5A1 GLN 52 HB2 0.01 -0.07 0.03 -0.04 2.15 2.08 1pw5A1 GLN 52 HB3 0.00 0.06 -0.03 -0.04 2.02 2.00 1pw5A1 GLN 52 HG2 0.03 -0.01 0.06 -0.04 2.40 2.44 1pw5A1 GLN 52 HG3 0.02 0.05 0.02 -0.04 2.39 2.44 1pw5A1 GLN 52 HE21 0.03 0.06 0.03 -0.04 6.97 7.04 1pw5A1 GLN 52 HE22 0.02 -0.00 0.02 -0.04 7.69 7.68 1pw5A1 ASP 53 H -0.06 0.23 -0.30 -0.55 8.40 7.73 1pw5A1 ASP 53 HA -0.11 0.05 0.39 -0.75 4.63 4.21 1pw5A1 ASP 53 HB2 -0.35 0.15 0.08 -0.04 2.71 2.55 1pw5A1 ASP 53 HB3 -0.31 0.02 0.02 -0.04 2.70 2.39 1pw5A1 TYR 54 H -0.04 0.52 -0.19 -0.55 8.29 8.03 1pw5A1 TYR 54 HA -0.04 0.04 0.53 -0.75 4.56 4.33 1pw5A1 TYR 54 HB2 -0.02 0.15 0.09 -0.04 3.06 3.25 1pw5A1 TYR 54 HB3 -0.05 0.02 -0.08 -0.04 2.98 2.83 1pw5A1 TYR 54 HD2 -0.02 0.01 -0.19 -0.04 7.15 6.91 1pw5A1 TYR 54 HE2 -0.01 0.06 -0.12 -0.04 6.85 6.74 1pw5A1 VAL 55 H 0.10 0.44 -0.00 -0.55 8.24 8.22 1pw5A1 VAL 55 HA 0.06 0.06 0.30 -0.75 4.13 3.80 1pw5A1 VAL 55 HB 0.04 0.04 0.11 -0.04 2.12 2.26 1pw5A1 VAL 55 HG13 0.05 0.00 -0.04 -0.04 0.97 0.94 1pw5A1 VAL 55 HG23 0.09 0.02 -0.03 -0.04 0.95 0.99 1pw5A1 ARG 56 H -0.01 0.38 -0.48 -0.55 8.46 7.80 1pw5A1 ARG 56 HA -0.01 0.05 0.47 -0.75 4.34 4.09 1pw5A1 ARG 56 HB2 -0.03 0.10 0.13 -0.04 1.90 2.05 1pw5A1 ARG 56 HB3 -0.05 0.04 0.08 -0.04 1.80 1.83 1pw5A1 ARG 56 HG2 -0.03 -0.02 -0.02 -0.04 1.67 1.56 1pw5A1 ARG 56 HG3 -0.02 -0.00 0.03 -0.04 1.67 1.64 1pw5A1 ARG 56 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.13 1pw5A1 ARG 56 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1pw5A1 LYS 57 H -0.05 0.36 -0.01 -0.55 8.42 8.16 1pw5A1 LYS 57 HA -0.07 -0.02 0.34 -0.75 4.32 3.82 1pw5A1 LYS 57 HB2 -0.08 0.01 0.19 -0.04 1.87 1.94 1pw5A1 LYS 57 HB3 -0.03 0.07 0.16 -0.04 1.79 1.95 1pw5A1 LYS 57 HG2 -0.22 0.04 -0.17 -0.04 1.46 1.07 1pw5A1 LYS 57 HG3 -0.11 -0.01 0.05 -0.04 1.46 1.35 1pw5A1 LYS 57 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1pw5A1 LYS 57 HD3 0.07 -0.01 -0.04 -0.04 1.68 1.65 1pw5A1 LYS 57 HE2 -0.28 -0.01 -0.07 -0.04 2.99 2.60 1pw5A1 LYS 57 HE3 -0.06 0.02 -0.02 -0.04 2.99 2.89 1pw5A1 LEU 58 H -0.04 0.56 -0.33 -0.55 8.37 8.01 1pw5A1 LEU 58 HA -0.14 -0.02 0.41 -0.75 4.35 3.85 1pw5A1 LEU 58 HB2 -0.03 0.07 0.07 -0.04 1.64 1.72 1pw5A1 LEU 58 HB3 -0.04 0.06 -0.07 -0.04 1.64 1.54 1pw5A1 LEU 58 HG -0.15 -0.04 -0.12 -0.04 1.64 1.29 1pw5A1 LEU 58 HD13 -0.34 -0.01 -0.14 -0.04 0.93 0.39 1pw5A1 LEU 58 HD23 -0.30 -0.01 -0.10 -0.04 0.89 0.44 1pw5A1 ARG 59 H -0.01 0.38 -0.04 -0.55 8.46 8.24 1pw5A1 ARG 59 HA 0.02 0.00 0.38 -0.75 4.34 3.98 1pw5A1 ARG 59 HB2 0.02 0.14 0.25 -0.04 1.90 2.27 1pw5A1 ARG 59 HB3 0.00 -0.04 0.11 -0.04 1.80 1.84 1pw5A1 ARG 59 HG2 0.01 -0.04 -0.10 -0.04 1.67 1.50 1pw5A1 ARG 59 HG3 0.03 -0.04 -0.11 -0.04 1.67 1.52 1pw5A1 ARG 59 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 1pw5A1 ARG 59 HD3 0.02 -0.07 -0.00 -0.04 3.22 3.13 1pw5A1 ASN 60 H -0.02 0.73 -0.09 -0.55 8.53 8.60 1pw5A1 ASN 60 HA -0.01 -0.04 0.20 -0.75 4.76 4.16 1pw5A1 ASN 60 HB2 -0.03 -0.04 -0.00 -0.04 2.88 2.77 1pw5A1 ASN 60 HB3 -0.05 0.10 0.07 -0.04 2.79 2.87 1pw5A1 ASN 60 HD21 -0.02 -0.05 0.01 -0.04 7.03 6.92 1pw5A1 ASN 60 HD22 -0.03 -0.03 -0.02 -0.04 7.74 7.62 1pw5A1 GLY 62 HA2 0.02 -0.04 0.19 -0.51 4.01 3.68 1pw5A1 GLY 62 HA3 0.03 -0.15 0.33 -0.51 4.01 3.71 1pw5A1 VAL 63 H 0.04 0.60 0.23 -0.55 8.24 8.56 1pw5A1 VAL 63 HA 0.09 0.10 1.06 -0.75 4.13 4.62 1pw5A1 VAL 63 HB 0.06 -0.02 -0.06 -0.04 2.12 2.06 1pw5A1 VAL 63 HG13 0.13 -0.01 -0.21 -0.04 0.97 0.83 1pw5A1 VAL 63 HG23 0.24 -0.00 -0.18 -0.04 0.95 0.98 1pw5A1 ASP 64 H 0.07 0.14 0.06 -0.55 8.40 8.12 1pw5A1 ASP 64 HA 0.05 0.04 0.51 -0.75 4.63 4.48 1pw5A1 ASP 64 HB2 0.04 0.01 0.08 -0.04 2.71 2.80 1pw5A1 ASP 64 HB3 0.06 -0.01 0.11 -0.04 2.70 2.82 1pw5A1 VAL 65 H 0.07 0.22 0.22 -0.55 8.24 8.19 1pw5A1 VAL 65 HA 0.12 0.13 0.70 -0.75 4.13 4.33 1pw5A1 VAL 65 HB 0.24 0.07 -0.27 -0.04 2.12 2.12 1pw5A1 VAL 65 HG13 0.10 0.06 -0.05 -0.04 0.97 1.05 1pw5A1 VAL 65 HG23 0.21 0.05 -0.10 -0.04 0.95 1.07 1pw5A1 PRO 66 HA 0.03 0.07 0.44 -0.51 4.44 4.46 1pw5A1 PRO 66 HB2 0.01 -0.14 0.12 -0.04 2.28 2.23 1pw5A1 PRO 66 HB3 0.00 0.09 0.15 -0.04 2.02 2.22 1pw5A1 PRO 66 HG2 -0.04 -0.05 0.01 -0.04 2.03 1.90 1pw5A1 PRO 66 HG3 -0.08 0.15 0.07 -0.04 2.03 2.13 1pw5A1 PRO 66 HD2 0.05 0.16 0.22 -0.04 3.68 4.07 1pw5A1 PRO 66 HD3 0.02 0.16 0.16 -0.04 3.65 3.95 1pw5A1 ASP 67 H 0.03 0.14 0.21 -0.55 8.40 8.22 1pw5A1 ASP 67 HA 0.05 0.19 0.67 -0.75 4.63 4.79 1pw5A1 ASP 67 HB2 0.02 0.01 0.15 -0.04 2.71 2.85 1pw5A1 ASP 67 HB3 0.03 -0.01 0.06 -0.04 2.70 2.74 1pw5A1 ASP 68 H 0.04 0.07 0.02 -0.55 8.40 7.98 1pw5A1 ASP 68 HA 0.08 0.14 0.54 -0.75 4.63 4.63 1pw5A1 ASP 68 HB2 0.02 0.11 0.11 -0.04 2.71 2.91 1pw5A1 ASP 68 HB3 -0.01 -0.04 0.09 -0.04 2.70 2.70 1pw5A1 ALA 69 H 0.07 0.05 -0.80 -0.55 8.40 7.18 1pw5A1 ALA 69 HA -0.02 0.18 0.42 -0.75 4.34 4.17 1pw5A1 ALA 69 HB3 0.04 0.02 -0.02 -0.04 1.41 1.41 1pw5A1 VAL 70 H 0.14 0.19 -0.32 -0.55 8.24 7.70 1pw5A1 VAL 70 HA 0.22 0.27 0.95 -0.75 4.13 4.82 1pw5A1 VAL 70 HB 0.13 -0.08 -0.03 -0.04 2.12 2.11 1pw5A1 VAL 70 HG13 0.07 -0.03 -0.15 -0.04 0.97 0.81 1pw5A1 VAL 70 HG23 0.17 0.00 -0.21 -0.04 0.95 0.87 1pw5A1 VAL 71 H 0.12 0.43 0.17 -0.55 8.24 8.41 1pw5A1 VAL 71 HA 0.12 0.06 0.80 -0.75 4.13 4.36 1pw5A1 VAL 71 HB 0.40 0.09 0.03 -0.04 2.12 2.60 1pw5A1 VAL 71 HG13 0.29 -0.03 -0.11 -0.04 0.97 1.08 1pw5A1 VAL 71 HG23 0.23 0.04 -0.28 -0.04 0.95 0.90 1pw5A1 THR 72 H 0.03 0.14 0.22 -0.55 8.28 8.12 1pw5A1 THR 72 HA -0.48 0.37 1.10 -0.75 4.39 4.63 1pw5A1 THR 72 HB -0.02 -0.20 0.16 -0.04 4.32 4.21 1pw5A1 THR 72 HG23 -0.06 -0.13 -0.01 -0.04 1.22 0.98 1pw5A1 SER 73 H -0.28 0.45 0.18 -0.55 8.46 8.26 1pw5A1 SER 73 HA 0.17 0.13 0.36 -0.75 4.49 4.40 1pw5A1 SER 73 HB2 0.14 0.26 0.11 -0.04 3.95 4.42 1pw5A1 SER 73 HB3 0.04 -0.05 0.18 -0.04 3.93 4.07 1pw5A1 GLY 74 H -0.05 -0.04 -0.66 -0.55 8.43 7.14 1pw5A1 GLY 74 HA2 -0.10 0.11 0.42 -0.51 4.01 3.93 1pw5A1 GLY 74 HA3 -0.10 0.02 0.26 -0.51 4.01 3.68 1pw5A1 GLU 75 H -0.10 -0.01 0.04 -0.55 8.60 7.99 1pw5A1 GLU 75 HA -0.50 0.09 0.34 -0.75 4.29 3.46 1pw5A1 GLU 75 HB2 0.05 0.15 -0.02 -0.04 2.09 2.24 1pw5A1 GLU 75 HB3 0.01 0.06 0.13 -0.04 1.99 2.15 1pw5A1 GLU 75 HG2 0.02 -0.01 0.28 -0.04 2.34 2.60 1pw5A1 GLU 75 HG3 0.08 0.18 0.16 -0.04 2.34 2.72 1pw5A1 ILE 76 H 0.01 0.35 -0.41 -0.55 8.25 7.65 1pw5A1 ILE 76 HA 0.06 0.10 0.35 -0.75 4.18 3.94 1pw5A1 ILE 76 HB 0.13 -0.06 0.03 -0.04 1.89 1.95 1pw5A1 ILE 76 HG12 0.26 0.03 -0.10 -0.04 1.49 1.64 1pw5A1 ILE 76 HG13 0.34 -0.04 -0.15 -0.04 1.21 1.31 1pw5A1 ILE 76 HG23 0.06 0.03 -0.23 -0.04 0.93 0.75 1pw5A1 ILE 76 HD13 0.11 0.03 -0.10 -0.04 0.88 0.88 1pw5A1 THR 77 H -0.01 0.49 -0.10 -0.55 8.28 8.10 1pw5A1 THR 77 HA 0.11 -0.01 0.28 -0.75 4.39 4.01 1pw5A1 THR 77 HB -0.01 0.06 0.17 -0.04 4.32 4.49 1pw5A1 THR 77 HG23 0.27 -0.02 -0.25 -0.04 1.22 1.19 1pw5A1 ALA 78 H -0.41 0.40 -0.33 -0.55 8.40 7.52 1pw5A1 ALA 78 HA -0.13 0.02 0.38 -0.75 4.34 3.86 1pw5A1 ALA 78 HB3 -0.98 -0.04 0.02 -0.04 1.41 0.37 1pw5A1 GLU 79 H -0.34 0.42 0.04 -0.55 8.60 8.18 1pw5A1 GLU 79 HA 0.42 -0.01 0.33 -0.75 4.29 4.27 1pw5A1 GLU 79 HB2 0.39 -0.02 0.16 -0.04 2.09 2.58 1pw5A1 GLU 79 HB3 0.14 0.04 0.13 -0.04 1.99 2.26 1pw5A1 GLU 79 HG2 0.21 -0.02 0.03 -0.04 2.34 2.53 1pw5A1 GLU 79 HG3 0.18 -0.03 -0.01 -0.04 2.34 2.44 1pw5A1 HIS 80 H 0.17 0.57 -0.38 -0.55 8.41 8.23 1pw5A1 HIS 80 HA 0.05 -0.01 0.28 -0.75 4.63 4.20 1pw5A1 HIS 80 HB2 0.05 -0.04 0.00 -0.04 3.26 3.24 1pw5A1 HIS 80 HB3 0.08 0.10 0.04 -0.04 3.20 3.38 1pw5A1 HIS 80 HD2 0.01 0.01 0.01 -0.04 6.97 6.96 1pw5A1 HIS 80 HE1 0.08 0.00 -0.03 -0.04 7.75 7.76 1pw5A1 LEU 82 HA 0.16 -0.09 0.25 -0.75 4.35 3.92 1pw5A1 LEU 82 HB2 0.18 0.04 0.00 -0.04 1.64 1.82 1pw5A1 LEU 82 HB3 0.19 0.08 0.02 -0.04 1.64 1.89 1pw5A1 LEU 82 HG 0.03 -0.00 -0.24 -0.04 1.64 1.39 1pw5A1 LEU 82 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 1pw5A1 LEU 82 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 1pw5A1 LYS 83 H 0.05 0.64 -0.90 -0.55 8.42 7.66 1pw5A1 LYS 83 HA -0.01 -0.03 0.40 -0.75 4.32 3.93 1pw5A1 LYS 83 HB2 0.04 0.12 0.11 -0.04 1.87 2.09 1pw5A1 LYS 83 HB3 -0.10 0.13 0.18 -0.04 1.79 1.95 1pw5A1 LYS 83 HG2 0.04 -0.06 -0.03 -0.04 1.46 1.37 1pw5A1 LYS 83 HG3 -0.04 -0.02 -0.12 -0.04 1.46 1.24 1pw5A1 LYS 83 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 1pw5A1 LYS 83 HD3 0.04 0.01 -0.01 -0.04 1.68 1.67 1pw5A1 LYS 83 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 1pw5A1 LYS 83 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1pw5A1 ARG 84 H -0.32 0.49 0.24 -0.55 8.46 8.31 1pw5A1 ARG 84 HA -0.21 0.27 1.11 -0.75 4.34 4.75 1pw5A1 ARG 84 HB2 -0.93 0.04 0.05 -0.04 1.90 1.02 1pw5A1 ARG 84 HB3 -0.51 -0.05 0.16 -0.04 1.80 1.36 1pw5A1 ARG 84 HG2 -0.17 0.04 -0.23 -0.04 1.67 1.27 1pw5A1 ARG 84 HG3 -0.36 0.06 -0.04 -0.04 1.67 1.29 1pw5A1 ARG 84 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.11 1pw5A1 ARG 84 HD3 -0.16 -0.01 -0.00 -0.04 3.22 3.01 1pw5A1 PHE 85 H -0.00 -0.03 -0.16 -0.55 8.34 7.59 1pw5A1 PHE 85 HA 0.07 0.14 0.75 -0.75 4.62 4.82 1pw5A1 PHE 85 HB2 0.07 0.11 -0.14 -0.04 3.15 3.15 1pw5A1 PHE 85 HB3 0.24 -0.05 -0.04 -0.04 3.06 3.17 1pw5A1 PHE 85 HD2 0.02 0.05 -0.10 -0.04 7.28 7.21 1pw5A1 PHE 85 HE2 0.08 -0.04 -0.09 -0.04 7.38 7.29 1pw5A1 PHE 85 HZ 0.24 -0.04 -0.09 -0.04 7.32 7.39 1pw5A1 GLY 86 H 0.15 -0.03 0.04 -0.55 8.43 8.04 1pw5A1 GLY 86 HA2 0.06 0.14 0.38 -0.51 4.01 4.08 1pw5A1 GLY 86 HA3 0.09 0.06 0.52 -0.51 4.01 4.18 1pw5A1 ARG 87 H 0.02 0.06 0.13 -0.55 8.46 8.11 1pw5A1 ARG 87 HA -0.21 0.06 0.31 -0.75 4.34 3.75 1pw5A1 ARG 87 HB2 0.02 -0.09 0.18 -0.04 1.90 1.97 1pw5A1 ARG 87 HB3 0.03 0.03 0.01 -0.04 1.80 1.83 1pw5A1 ARG 87 HG2 -0.02 -0.03 0.10 -0.04 1.67 1.68 1pw5A1 ARG 87 HG3 -0.11 0.08 0.03 -0.04 1.67 1.62 1pw5A1 ARG 87 HD2 -0.04 -0.07 0.10 -0.04 3.22 3.17 1pw5A1 ARG 87 HD3 -0.01 -0.06 0.08 -0.04 3.22 3.18 1pw5A1 CYS 88 H 0.76 0.08 0.22 -0.55 8.50 9.02 1pw5A1 CYS 88 HA 0.24 0.25 0.99 -0.75 4.58 5.30 1pw5A1 CYS 88 HB2 -0.05 -0.08 -0.02 -0.04 2.97 2.77 1pw5A1 CYS 88 HB3 0.05 -0.08 -0.09 -0.04 2.97 2.81 1pw5A1 ARG 89 H 0.24 0.21 0.17 -0.55 8.46 8.53 1pw5A1 ARG 89 HA 0.11 0.27 0.85 -0.75 4.34 4.81 1pw5A1 ARG 89 HB2 0.11 -0.08 0.30 -0.04 1.90 2.18 1pw5A1 ARG 89 HB3 0.08 0.04 0.11 -0.04 1.80 1.99 1pw5A1 ARG 89 HG2 0.08 0.02 -0.09 -0.04 1.67 1.64 1pw5A1 ARG 89 HG3 0.10 0.03 0.03 -0.04 1.67 1.78 1pw5A1 ARG 89 HD2 0.05 -0.01 -0.00 -0.04 3.22 3.22 1pw5A1 ARG 89 HD3 0.05 0.11 0.06 -0.04 3.22 3.40 1pw5A1 ILE 90 H 0.05 0.75 0.36 -0.55 8.25 8.86 1pw5A1 ILE 90 HA 0.15 0.20 1.16 -0.75 4.18 4.94 1pw5A1 ILE 90 HB -0.11 -0.01 -0.19 -0.04 1.89 1.54 1pw5A1 ILE 90 HG12 -0.09 0.19 -0.13 -0.04 1.49 1.42 1pw5A1 ILE 90 HG13 -0.18 -0.15 -0.40 -0.04 1.21 0.44 1pw5A1 ILE 90 HG23 -0.17 0.01 -0.34 -0.04 0.93 0.39 1pw5A1 ILE 90 HD13 -0.60 -0.01 -0.23 -0.04 0.88 -0.00 1pw5A1 PHE 91 H 0.16 0.88 0.35 -0.55 8.34 9.18 1pw5A1 PHE 91 HA -0.04 0.05 0.71 -0.75 4.62 4.59 1pw5A1 PHE 91 HB2 -0.03 0.14 0.02 -0.04 3.15 3.24 1pw5A1 PHE 91 HB3 -0.04 -0.01 0.25 -0.04 3.06 3.22 1pw5A1 PHE 91 HD2 -0.05 -0.01 -0.05 -0.04 7.28 7.13 1pw5A1 PHE 91 HE2 -0.05 -0.01 -0.03 -0.04 7.38 7.25 1pw5A1 PHE 91 HZ -0.05 -0.07 0.04 -0.04 7.32 7.20 1pw5A1 LEU 92 H -0.42 0.16 -0.01 -0.55 8.37 7.55 1pw5A1 LEU 92 HA -0.24 0.25 0.89 -0.75 4.35 4.49 1pw5A1 LEU 92 HB2 -0.32 0.05 -0.15 -0.04 1.64 1.18 1pw5A1 LEU 92 HB3 -0.24 -0.01 0.03 -0.04 1.64 1.38 1pw5A1 LEU 92 HG -0.13 -0.20 -0.42 -0.04 1.64 0.84 1pw5A1 LEU 92 HD13 -0.23 0.04 -0.25 -0.04 0.93 0.46 1pw5A1 LEU 92 HD23 -0.06 -0.01 -0.27 -0.04 0.89 0.51 1pw5A1 LEU 93 H -0.11 0.96 0.30 -0.55 8.37 8.96 1pw5A1 LEU 93 HA -0.13 0.11 0.67 -0.75 4.35 4.25 1pw5A1 LEU 93 HB2 0.04 0.16 0.13 -0.04 1.64 1.93 1pw5A1 LEU 93 HB3 0.03 -0.15 0.39 -0.04 1.64 1.87 1pw5A1 LEU 93 HG 0.04 -0.07 0.04 -0.04 1.64 1.61 1pw5A1 LEU 93 HD13 0.10 0.01 -0.10 -0.04 0.93 0.90 1pw5A1 LEU 93 HD23 0.09 0.01 -0.01 -0.04 0.89 0.94 1pw5A1 GLY 94 H -0.10 0.42 -0.37 -0.55 8.43 7.83 1pw5A1 GLY 94 HA2 0.03 0.07 0.56 -0.51 4.01 4.17 1pw5A1 GLY 94 HA3 0.02 0.01 0.13 -0.51 4.01 3.67 1pw5A1 THR 95 H 0.02 0.13 0.09 -0.55 8.28 7.96 1pw5A1 THR 95 HA -0.03 0.31 0.81 -0.75 4.39 4.72 1pw5A1 THR 95 HB -0.05 0.10 0.16 -0.04 4.32 4.49 1pw5A1 THR 95 HG23 -0.08 0.03 0.07 -0.04 1.22 1.20 1pw5A1 PRO 96 HA -0.01 0.10 0.37 -0.51 4.44 4.39 1pw5A1 PRO 96 HB2 -0.02 0.00 0.09 -0.04 2.28 2.31 1pw5A1 PRO 96 HB3 -0.01 0.09 0.08 -0.04 2.02 2.14 1pw5A1 PRO 96 HG2 -0.02 0.10 0.10 -0.04 2.03 2.17 1pw5A1 PRO 96 HG3 -0.02 0.09 0.11 -0.04 2.03 2.17 1pw5A1 PRO 96 HD2 -0.04 0.12 0.22 -0.04 3.68 3.94 1pw5A1 PRO 96 HD3 -0.03 0.21 0.24 -0.04 3.65 4.03 1pw5A1 GLN 97 H -0.02 0.17 -0.25 -0.55 8.47 7.82 1pw5A1 GLN 97 HA -0.00 0.12 0.44 -0.75 4.36 4.16 1pw5A1 GLN 97 HB2 -0.03 0.17 0.03 -0.04 2.15 2.28 1pw5A1 GLN 97 HB3 -0.03 -0.18 0.02 -0.04 2.02 1.78 1pw5A1 GLN 97 HG2 -0.07 -0.00 0.08 -0.04 2.40 2.37 1pw5A1 GLN 97 HG3 -0.04 0.04 0.02 -0.04 2.39 2.37 1pw5A1 GLN 97 HE21 -0.06 0.04 0.04 -0.04 6.97 6.95 1pw5A1 GLN 97 HE22 -0.07 0.01 0.04 -0.04 7.69 7.63 1pw5A1 LEU 98 H 0.02 0.18 -0.26 -0.55 8.37 7.77 1pw5A1 LEU 98 HA 0.06 0.01 0.26 -0.75 4.35 3.93 1pw5A1 LEU 98 HB2 0.09 0.16 0.09 -0.04 1.64 1.93 1pw5A1 LEU 98 HB3 0.09 0.02 0.04 -0.04 1.64 1.75 1pw5A1 LEU 98 HG 0.42 0.04 -0.27 -0.04 1.64 1.79 1pw5A1 LEU 98 HD13 0.08 0.02 0.03 -0.04 0.93 1.02 1pw5A1 LEU 98 HD23 0.22 0.01 -0.07 -0.04 0.89 1.00 1pw5A1 LYS 99 H 0.06 0.46 -0.32 -0.55 8.42 8.08 1pw5A1 LYS 99 HA 0.15 0.04 0.29 -0.75 4.32 4.04 1pw5A1 LYS 99 HB2 0.01 -0.01 -0.09 -0.04 1.87 1.74 1pw5A1 LYS 99 HB3 0.03 0.17 0.10 -0.04 1.79 2.05 1pw5A1 LYS 99 HG2 0.04 0.03 -0.30 -0.04 1.46 1.19 1pw5A1 LYS 99 HG3 0.03 -0.02 -0.09 -0.04 1.46 1.33 1pw5A1 LYS 99 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.55 1pw5A1 LYS 99 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 1pw5A1 LYS 99 HE2 0.01 0.02 -0.05 -0.04 2.99 2.94 1pw5A1 LYS 99 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1pw5A1 LYS 100 H 0.05 0.51 -0.08 -0.55 8.42 8.35 1pw5A1 LYS 100 HA 0.07 0.04 0.34 -0.75 4.32 4.01 1pw5A1 LYS 100 HB2 0.03 0.07 0.13 -0.04 1.87 2.06 1pw5A1 LYS 100 HB3 0.04 -0.01 -0.00 -0.04 1.79 1.77 1pw5A1 LYS 100 HG2 0.03 0.01 0.05 -0.04 1.46 1.50 1pw5A1 LYS 100 HG3 0.02 0.11 0.09 -0.04 1.46 1.64 1pw5A1 LYS 100 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 1pw5A1 LYS 100 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 1pw5A1 LYS 100 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1pw5A1 LYS 100 HE3 0.02 0.03 -0.00 -0.04 2.99 3.00 1pw5A1 VAL 101 H 0.06 0.28 -0.64 -0.55 8.24 7.40 1pw5A1 VAL 101 HA 0.05 -0.00 0.37 -0.75 4.13 3.79 1pw5A1 VAL 101 HB -0.08 0.33 0.12 -0.04 2.12 2.45 1pw5A1 VAL 101 HG13 -0.27 -0.04 -0.20 -0.04 0.97 0.41 1pw5A1 VAL 101 HG23 -0.00 0.08 0.02 -0.04 0.95 1.01 1pw5A1 PHE 102 H 0.23 0.41 -0.06 -0.55 8.34 8.37 1pw5A1 PHE 102 HA 0.07 0.05 0.37 -0.75 4.62 4.35 1pw5A1 PHE 102 HB2 0.01 0.05 0.05 -0.04 3.15 3.22 1pw5A1 PHE 102 HB3 0.05 -0.00 -0.14 -0.04 3.06 2.93 1pw5A1 PHE 102 HD2 -0.15 0.11 -0.11 -0.04 7.28 7.09 1pw5A1 PHE 102 HE2 -0.11 0.01 -0.22 -0.04 7.38 7.02 1pw5A1 PHE 102 HZ -0.05 -0.03 -0.19 -0.04 7.32 7.01 1pw5A1 GLU 103 H 0.19 0.48 -0.30 -0.55 8.60 8.43 1pw5A1 GLU 103 HA 0.16 0.31 0.43 -0.75 4.29 4.45 1pw5A1 GLU 103 HB2 0.09 0.03 0.11 -0.04 2.09 2.28 1pw5A1 GLU 103 HB3 0.08 -0.02 0.02 -0.04 1.99 2.03 1pw5A1 GLU 103 HG2 0.10 0.04 -0.08 -0.04 2.34 2.36 1pw5A1 GLU 103 HG3 0.12 0.22 -0.15 -0.04 2.34 2.49 1pw5A1 ALA 104 H 0.15 0.56 -0.09 -0.55 8.40 8.47 1pw5A1 ALA 104 HA 0.06 0.01 0.41 -0.75 4.34 4.06 1pw5A1 ALA 104 HB3 0.12 0.01 0.12 -0.04 1.41 1.62 1pw5A1 TYR 105 H 0.35 0.25 -0.78 -0.55 8.29 7.56 1pw5A1 TYR 105 HA -0.02 0.14 0.76 -0.75 4.56 4.69 1pw5A1 TYR 105 HB2 0.20 0.06 0.09 -0.04 3.06 3.37 1pw5A1 TYR 105 HB3 0.03 0.04 0.12 -0.04 2.98 3.13 1pw5A1 TYR 105 HD2 0.03 0.09 -0.16 -0.04 7.15 7.07 1pw5A1 TYR 105 HE2 0.00 -0.04 0.03 -0.04 6.85 6.80 1pw5A1 GLY 106 H 0.06 0.45 -0.46 -0.55 8.43 7.93 1pw5A1 GLY 106 HA2 0.01 -0.00 0.33 -0.51 4.01 3.83 1pw5A1 GLY 106 HA3 -0.06 -0.02 0.38 -0.51 4.01 3.80 1pw5A1 HIS 107 H 0.14 0.29 -0.35 -0.55 8.41 7.95 1pw5A1 HIS 107 HA 0.09 0.02 0.65 -0.75 4.63 4.64 1pw5A1 HIS 107 HB2 0.22 0.08 -0.08 -0.04 3.26 3.44 1pw5A1 HIS 107 HB3 0.09 -0.04 0.03 -0.04 3.20 3.24 1pw5A1 HIS 107 HD2 0.25 -0.09 0.03 -0.04 6.97 7.11 1pw5A1 HIS 107 HE1 0.09 0.27 0.01 -0.04 7.75 8.07 1pw5A1 VAL 108 H 0.17 0.90 0.37 -0.55 8.24 9.13 1pw5A1 VAL 108 HA 0.08 0.14 0.94 -0.75 4.13 4.55 1pw5A1 VAL 108 HB 0.07 -0.07 -0.09 -0.04 2.12 1.99 1pw5A1 VAL 108 HG13 0.05 0.01 -0.04 -0.04 0.97 0.94 1pw5A1 VAL 108 HG23 0.07 0.05 -0.24 -0.04 0.95 0.79 1pw5A1 ILE 109 H 0.04 0.17 0.12 -0.55 8.25 8.02 1pw5A1 ILE 109 HA -0.01 0.35 0.91 -0.75 4.18 4.68 1pw5A1 ILE 109 HB -0.01 -0.03 0.15 -0.04 1.89 1.96 1pw5A1 ILE 109 HG12 -0.08 0.05 -0.19 -0.04 1.49 1.23 1pw5A1 ILE 109 HG13 0.01 0.01 -0.10 -0.04 1.21 1.09 1pw5A1 ILE 109 HG23 -0.10 -0.01 -0.04 -0.04 0.93 0.74 1pw5A1 ILE 109 HD13 -0.05 -0.02 -0.06 -0.04 0.88 0.70 1pw5A1 ASP 110 H 0.05 0.53 0.04 -0.55 8.40 8.47 1pw5A1 ASP 110 HA 0.04 0.08 0.77 -0.75 4.63 4.78 1pw5A1 ASP 110 HB2 0.05 0.03 -0.18 -0.04 2.71 2.58 1pw5A1 ASP 110 HB3 0.07 0.07 -0.14 -0.04 2.70 2.65 1pw5A1 GLU 111 H 0.06 0.18 -0.02 -0.55 8.60 8.28 1pw5A1 GLU 111 HA 0.35 0.06 0.33 -0.75 4.29 4.29 1pw5A1 GLU 111 HB2 0.08 -0.03 0.09 -0.04 2.09 2.19 1pw5A1 GLU 111 HB3 0.09 0.03 -0.06 -0.04 1.99 2.01 1pw5A1 GLU 111 HG2 0.16 -0.01 -0.02 -0.04 2.34 2.43 1pw5A1 GLU 111 HG3 0.46 0.04 0.05 -0.04 2.34 2.86 1pw5A1 GLU 112 H 0.05 -0.07 -0.33 -0.55 8.60 7.70 1pw5A1 GLU 112 HA 0.02 0.08 0.38 -0.75 4.29 4.01 1pw5A1 GLU 112 HB2 0.03 -0.08 0.06 -0.04 2.09 2.06 1pw5A1 GLU 112 HB3 0.02 0.07 -0.02 -0.04 1.99 2.02 1pw5A1 GLU 112 HG2 0.02 -0.06 -0.02 -0.04 2.34 2.24 1pw5A1 GLU 112 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 1pw5A1 ASN 113 H 0.03 0.02 -0.14 -0.55 8.53 7.90 1pw5A1 ASN 113 HA -0.01 0.31 0.90 -0.75 4.76 5.21 1pw5A1 ASN 113 HB2 0.01 0.00 0.11 -0.04 2.88 2.96 1pw5A1 ASN 113 HB3 -0.00 0.06 0.04 -0.04 2.79 2.85 1pw5A1 ASN 113 HD21 0.01 -0.03 0.00 -0.04 7.03 6.97 1pw5A1 ASN 113 HD22 0.02 0.04 0.06 -0.04 7.74 7.82 1pw5A1 PRO 114 HA 0.07 0.07 0.68 -0.51 4.44 4.75 1pw5A1 PRO 114 HB2 0.12 0.00 -0.08 -0.04 2.28 2.28 1pw5A1 PRO 114 HB3 0.12 0.13 -0.29 -0.04 2.02 1.94 1pw5A1 PRO 114 HG2 0.00 0.02 -0.15 -0.04 2.03 1.86 1pw5A1 PRO 114 HG3 0.07 -0.02 -0.13 -0.04 2.03 1.91 1pw5A1 PRO 114 HD2 -0.02 0.17 -0.03 -0.04 3.68 3.76 1pw5A1 PRO 114 HD3 0.04 0.12 -0.81 -0.04 3.65 2.95 1pw5A1 ASP 115 H 0.12 0.67 0.39 -0.55 8.40 9.02 1pw5A1 ASP 115 HA -0.13 0.20 0.86 -0.75 4.63 4.80 1pw5A1 ASP 115 HB2 -0.01 -0.01 0.18 -0.04 2.71 2.83 1pw5A1 ASP 115 HB3 -0.50 -0.01 0.10 -0.04 2.70 2.25 1pw5A1 PHE 116 H 0.30 0.22 0.32 -0.55 8.34 8.62 1pw5A1 PHE 116 HA 0.05 0.41 1.05 -0.75 4.62 5.38 1pw5A1 PHE 116 HB2 -0.03 -0.14 -0.11 -0.04 3.15 2.83 1pw5A1 PHE 116 HB3 0.01 0.06 -0.11 -0.04 3.06 2.98 1pw5A1 PHE 116 HD2 0.11 0.00 -0.12 -0.04 7.28 7.23 1pw5A1 PHE 116 HE2 -0.45 0.00 -0.08 -0.04 7.38 6.81 1pw5A1 PHE 116 HZ -0.62 0.07 -0.09 -0.04 7.32 6.64 1pw5A1 VAL 117 H 0.15 0.77 0.23 -0.55 8.24 8.83 1pw5A1 VAL 117 HA 0.17 0.14 0.85 -0.75 4.13 4.54 1pw5A1 VAL 117 HB -0.08 0.01 0.13 -0.04 2.12 2.14 1pw5A1 VAL 117 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 1pw5A1 VAL 117 HG23 -0.08 0.02 -0.18 -0.04 0.95 0.67 1pw5A1 VAL 118 H 0.01 0.51 0.16 -0.55 8.24 8.37 1pw5A1 VAL 118 HA 0.06 0.42 1.12 -0.75 4.13 4.98 1pw5A1 VAL 118 HB -0.33 -0.10 -0.05 -0.04 2.12 1.59 1pw5A1 VAL 118 HG13 -0.16 -0.02 -0.31 -0.04 0.97 0.44 1pw5A1 VAL 118 HG23 -0.19 0.01 -0.25 -0.04 0.95 0.48 1pw5A1 LEU 119 H 0.10 0.75 0.45 -0.55 8.37 9.12 1pw5A1 LEU 119 HA 0.05 0.13 1.04 -0.75 4.35 4.82 1pw5A1 LEU 119 HB2 0.15 0.03 0.02 -0.04 1.64 1.80 1pw5A1 LEU 119 HB3 0.17 0.05 0.18 -0.04 1.64 2.00 1pw5A1 LEU 119 HG 0.02 -0.13 -0.22 -0.04 1.64 1.26 1pw5A1 LEU 119 HD13 0.06 0.01 0.16 -0.04 0.93 1.12 1pw5A1 LEU 119 HD23 0.08 0.04 -0.01 -0.04 0.89 0.97 1pw5A1 GLY 120 H 0.07 0.61 0.26 -0.55 8.43 8.83 1pw5A1 GLY 120 HA2 0.14 0.07 0.92 -0.51 4.01 4.64 1pw5A1 GLY 120 HA3 0.17 0.00 0.30 -0.51 4.01 3.98 1pw5A1 PHE 121 H 0.40 0.08 0.02 -0.55 8.34 8.30 1pw5A1 PHE 121 HA 0.10 0.13 0.50 -0.75 4.62 4.60 1pw5A1 PHE 121 HB2 0.33 -0.04 0.16 -0.04 3.15 3.56 1pw5A1 PHE 121 HB3 0.13 -0.10 0.11 -0.04 3.06 3.15 1pw5A1 PHE 121 HD2 0.07 -0.05 -0.10 -0.04 7.28 7.16 1pw5A1 PHE 121 HE2 0.05 0.13 -0.04 -0.04 7.38 7.49 1pw5A1 PHE 121 HZ 0.05 0.11 -0.04 -0.04 7.32 7.40 1pw5A1 ASP 122 H 0.21 0.62 0.12 -0.55 8.40 8.81 1pw5A1 ASP 122 HA 0.02 -0.08 0.28 -0.75 4.63 4.10 1pw5A1 ASP 122 HB2 0.06 0.40 -0.04 -0.04 2.71 3.09 1pw5A1 ASP 122 HB3 0.08 0.03 0.15 -0.04 2.70 2.92 1pw5A1 LYS 123 H -0.17 0.33 0.26 -0.55 8.42 8.28 1pw5A1 LYS 123 HA -0.07 0.15 0.40 -0.75 4.32 4.05 1pw5A1 LYS 123 HB2 -0.20 -0.04 0.10 -0.04 1.87 1.69 1pw5A1 LYS 123 HB3 -0.16 0.04 0.17 -0.04 1.79 1.81 1pw5A1 LYS 123 HG2 -0.68 0.06 -0.02 -0.04 1.46 0.78 1pw5A1 LYS 123 HG3 -0.89 0.06 0.08 -0.04 1.46 0.67 1pw5A1 LYS 123 HD2 -0.30 -0.02 0.04 -0.04 1.69 1.37 1pw5A1 LYS 123 HD3 -0.23 0.04 0.03 -0.04 1.68 1.47 1pw5A1 LYS 123 HE2 -0.76 0.06 -0.01 -0.04 2.99 2.24 1pw5A1 LYS 123 HE3 -0.74 -0.11 0.02 -0.04 2.99 2.13 1pw5A1 THR 124 H -0.03 -0.07 -0.81 -0.55 8.28 6.82 1pw5A1 THR 124 HA -0.02 0.26 0.82 -0.75 4.39 4.70 1pw5A1 THR 124 HB -0.02 0.03 0.15 -0.04 4.32 4.43 1pw5A1 THR 124 HG23 -0.04 -0.03 -0.09 -0.04 1.22 1.02 1pw5A1 LEU 125 H 0.02 0.35 -0.22 -0.55 8.37 7.97 1pw5A1 LEU 125 HA 0.02 -0.01 0.38 -0.75 4.35 3.99 1pw5A1 LEU 125 HB2 0.05 0.06 0.11 -0.04 1.64 1.82 1pw5A1 LEU 125 HB3 0.05 0.03 0.01 -0.04 1.64 1.69 1pw5A1 LEU 125 HG 0.04 -0.02 -0.16 -0.04 1.64 1.47 1pw5A1 LEU 125 HD13 0.04 -0.01 0.00 -0.04 0.93 0.92 1pw5A1 LEU 125 HD23 0.06 0.01 -0.08 -0.04 0.89 0.83 1pw5A1 THR 126 H 0.03 0.21 0.24 -0.55 8.28 8.21 1pw5A1 THR 126 HA 0.06 0.23 0.71 -0.75 4.39 4.63 1pw5A1 THR 126 HB 0.06 0.00 0.14 -0.04 4.32 4.48 1pw5A1 THR 126 HG23 0.02 0.09 -0.19 -0.04 1.22 1.10 1pw5A1 TYR 127 H 0.17 0.23 0.14 -0.55 8.29 8.29 1pw5A1 TYR 127 HA 0.02 0.12 0.36 -0.75 4.56 4.31 1pw5A1 TYR 127 HB2 0.01 0.07 0.13 -0.04 3.06 3.24 1pw5A1 TYR 127 HB3 0.01 -0.03 0.15 -0.04 2.98 3.06 1pw5A1 TYR 127 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.06 1pw5A1 TYR 127 HE2 -0.00 0.05 -0.03 -0.04 6.85 6.82 1pw5A1 GLU 128 H 0.10 0.11 -0.12 -0.55 8.60 8.14 1pw5A1 GLU 128 HA -0.17 0.11 0.43 -0.75 4.29 3.91 1pw5A1 GLU 128 HB2 0.04 -0.04 0.09 -0.04 2.09 2.14 1pw5A1 GLU 128 HB3 0.01 0.08 -0.02 -0.04 1.99 2.02 1pw5A1 GLU 128 HG2 0.14 -0.05 0.06 -0.04 2.34 2.45 1pw5A1 GLU 128 HG3 0.06 0.06 0.03 -0.04 2.34 2.45 1pw5A1 ARG 129 H 0.01 0.08 -0.16 -0.55 8.46 7.84 1pw5A1 ARG 129 HA 0.17 0.07 0.38 -0.75 4.34 4.20 1pw5A1 ARG 129 HB2 0.03 -0.08 0.18 -0.04 1.90 2.00 1pw5A1 ARG 129 HB3 0.07 0.05 0.04 -0.04 1.80 1.91 1pw5A1 ARG 129 HG2 0.04 -0.07 0.06 -0.04 1.67 1.66 1pw5A1 ARG 129 HG3 0.01 0.09 0.06 -0.04 1.67 1.78 1pw5A1 ARG 129 HD2 0.02 0.01 0.04 -0.04 3.22 3.25 1pw5A1 ARG 129 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 1pw5A1 LEU 130 H -0.09 0.37 -0.39 -0.55 8.37 7.72 1pw5A1 LEU 130 HA -0.03 0.03 0.46 -0.75 4.35 4.06 1pw5A1 LEU 130 HB2 -0.03 -0.04 0.08 -0.04 1.64 1.60 1pw5A1 LEU 130 HB3 -0.23 0.19 0.19 -0.04 1.64 1.75 1pw5A1 LEU 130 HG -0.08 0.01 -0.13 -0.04 1.64 1.40 1pw5A1 LEU 130 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1pw5A1 LEU 130 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.85 1pw5A1 LYS 131 H -0.41 0.55 0.09 -0.55 8.42 8.10 1pw5A1 LYS 131 HA -0.26 0.03 0.41 -0.75 4.32 3.75 1pw5A1 LYS 131 HB2 -0.85 0.02 0.14 -0.04 1.87 1.13 1pw5A1 LYS 131 HB3 -0.26 0.06 0.21 -0.04 1.79 1.76 1pw5A1 LYS 131 HG2 -0.12 0.01 0.04 -0.04 1.46 1.34 1pw5A1 LYS 131 HG3 -0.09 -0.03 0.01 -0.04 1.46 1.31 1pw5A1 LYS 131 HD2 -0.09 -0.01 -0.04 -0.04 1.69 1.51 1pw5A1 LYS 131 HD3 -0.07 0.01 -0.12 -0.04 1.68 1.46 1pw5A1 LYS 131 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 1pw5A1 LYS 131 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 1pw5A1 LYS 132 H -0.14 0.68 -0.07 -0.55 8.42 8.33 1pw5A1 LYS 132 HA -0.21 0.03 0.39 -0.75 4.32 3.78 1pw5A1 LYS 132 HB2 -0.14 0.04 0.12 -0.04 1.87 1.85 1pw5A1 LYS 132 HB3 -0.47 0.04 -0.01 -0.04 1.79 1.30 1pw5A1 LYS 132 HG2 -0.09 -0.02 0.01 -0.04 1.46 1.32 1pw5A1 LYS 132 HG3 -0.04 0.09 -0.04 -0.04 1.46 1.43 1pw5A1 LYS 132 HD2 0.18 -0.02 -0.03 -0.04 1.69 1.79 1pw5A1 LYS 132 HD3 -0.01 0.07 -0.02 -0.04 1.68 1.68 1pw5A1 LYS 132 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.96 1pw5A1 LYS 132 HE3 0.01 0.00 -0.05 -0.04 2.99 2.92 1pw5A1 ALA 133 H -0.17 0.49 -0.13 -0.55 8.40 8.04 1pw5A1 ALA 133 HA -0.45 0.01 0.36 -0.75 4.34 3.49 1pw5A1 ALA 133 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 1pw5A1 CYS 134 H -0.16 0.59 -0.23 -0.55 8.50 8.15 1pw5A1 CYS 134 HA -0.15 0.01 0.41 -0.75 4.58 4.10 1pw5A1 CYS 134 HB2 -0.12 0.12 0.18 -0.04 2.97 3.10 1pw5A1 CYS 134 HB3 -0.08 -0.01 -0.05 -0.04 2.97 2.78 1pw5A1 ILE 135 H -0.16 0.50 -0.10 -0.55 8.25 7.94 1pw5A1 ILE 135 HA -0.09 0.02 0.47 -0.75 4.18 3.82 1pw5A1 ILE 135 HB -0.15 0.10 0.23 -0.04 1.89 2.03 1pw5A1 ILE 135 HG12 -0.07 -0.03 0.03 -0.04 1.49 1.38 1pw5A1 ILE 135 HG13 -0.10 0.08 0.08 -0.04 1.21 1.24 1pw5A1 ILE 135 HG23 -0.09 -0.01 -0.12 -0.04 0.93 0.67 1pw5A1 ILE 135 HD13 -0.07 -0.04 -0.04 -0.04 0.88 0.69 1pw5A1 LEU 136 H -0.24 0.68 0.02 -0.55 8.37 8.29 1pw5A1 LEU 136 HA -0.14 0.03 0.32 -0.75 4.35 3.80 1pw5A1 LEU 136 HB2 -0.31 0.07 0.09 -0.04 1.64 1.45 1pw5A1 LEU 136 HB3 -0.18 -0.03 -0.11 -0.04 1.64 1.28 1pw5A1 LEU 136 HG -0.32 -0.01 0.04 -0.04 1.64 1.31 1pw5A1 LEU 136 HD13 -0.71 -0.02 -0.11 -0.04 0.93 0.05 1pw5A1 LEU 136 HD23 -0.13 0.03 -0.02 -0.04 0.89 0.73 1pw5A1 LEU 137 H -0.18 0.44 -0.47 -0.55 8.37 7.62 1pw5A1 LEU 137 HA -0.13 -0.03 0.47 -0.75 4.35 3.91 1pw5A1 LEU 137 HB2 -0.17 0.14 0.18 -0.04 1.64 1.75 1pw5A1 LEU 137 HB3 -0.15 -0.05 -0.00 -0.04 1.64 1.40 1pw5A1 LEU 137 HG -0.31 0.17 0.00 -0.04 1.64 1.47 1pw5A1 LEU 137 HD13 -0.55 -0.04 -0.13 -0.04 0.93 0.18 1pw5A1 LEU 137 HD23 -0.41 -0.02 -0.07 -0.04 0.89 0.34 1pw5A1 ARG 138 H -0.09 0.52 -0.03 -0.55 8.46 8.30 1pw5A1 ARG 138 HA -0.04 0.05 0.55 -0.75 4.34 4.14 1pw5A1 ARG 138 HB2 -0.06 0.09 0.23 -0.04 1.90 2.12 1pw5A1 ARG 138 HB3 -0.04 -0.08 0.14 -0.04 1.80 1.78 1pw5A1 ARG 138 HG2 -0.03 -0.00 0.12 -0.04 1.67 1.71 1pw5A1 ARG 138 HG3 -0.05 0.04 0.10 -0.04 1.67 1.71 1pw5A1 ARG 138 HD2 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1pw5A1 ARG 138 HD3 -0.03 -0.06 0.04 -0.04 3.22 3.13 1pw5A1 LYS 139 H -0.07 0.32 -0.84 -0.55 8.42 7.28 1pw5A1 LYS 139 HA -0.04 0.04 0.68 -0.75 4.32 4.25 1pw5A1 LYS 139 HB2 -0.07 0.25 0.07 -0.04 1.87 2.08 1pw5A1 LYS 139 HB3 -0.05 -0.06 0.13 -0.04 1.79 1.76 1pw5A1 LYS 139 HG2 -0.05 -0.05 -0.02 -0.04 1.46 1.29 1pw5A1 LYS 139 HG3 -0.07 0.08 -0.12 -0.04 1.46 1.30 1pw5A1 LYS 139 HD2 -0.07 0.02 -0.02 -0.04 1.69 1.58 1pw5A1 LYS 139 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 1pw5A1 LYS 139 HE2 -0.05 -0.04 -0.03 -0.04 2.99 2.83 1pw5A1 LYS 139 HE3 -0.07 -0.04 -0.08 -0.04 2.99 2.77 1pw5A1 GLY 140 H -0.04 0.39 -0.48 -0.55 8.43 7.75 1pw5A1 GLY 140 HA2 -0.01 0.06 0.36 -0.51 4.01 3.91 1pw5A1 GLY 140 HA3 -0.01 -0.07 0.32 -0.51 4.01 3.74 1pw5A1 LYS 141 H -0.05 0.13 0.05 -0.55 8.42 8.00 1pw5A1 LYS 141 HA -0.06 0.17 0.77 -0.75 4.32 4.44 1pw5A1 LYS 141 HB2 -0.06 -0.14 -0.21 -0.04 1.87 1.43 1pw5A1 LYS 141 HB3 -0.05 0.05 -0.23 -0.04 1.79 1.52 1pw5A1 LYS 141 HG2 -0.07 0.15 -0.21 -0.04 1.46 1.29 1pw5A1 LYS 141 HG3 -0.08 -0.16 -0.18 -0.04 1.46 1.00 1pw5A1 LYS 141 HD2 -0.07 0.03 -0.09 -0.04 1.69 1.51 1pw5A1 LYS 141 HD3 -0.08 0.03 -0.04 -0.04 1.68 1.56 1pw5A1 LYS 141 HE2 -0.06 -0.01 -0.04 -0.04 2.99 2.84 1pw5A1 LYS 141 HE3 -0.06 -0.09 -0.01 -0.04 2.99 2.79 1pw5A1 PHE 142 H -0.08 0.41 0.29 -0.55 8.34 8.41 1pw5A1 PHE 142 HA -0.01 0.03 0.45 -0.75 4.62 4.33 1pw5A1 PHE 142 HB2 -0.44 0.07 0.15 -0.04 3.15 2.89 1pw5A1 PHE 142 HB3 -0.25 -0.09 0.05 -0.04 3.06 2.73 1pw5A1 PHE 142 HD2 0.18 0.01 -0.05 -0.04 7.28 7.38 1pw5A1 PHE 142 HE2 0.24 0.01 -0.05 -0.04 7.38 7.54 1pw5A1 PHE 142 HZ 0.24 0.03 -0.07 -0.04 7.32 7.48 1pw5A1 TYR 143 H -0.19 0.15 0.23 -0.55 8.29 7.93 1pw5A1 TYR 143 HA -0.07 0.23 0.93 -0.75 4.56 4.90 1pw5A1 TYR 143 HB2 -0.07 0.17 0.01 -0.04 3.06 3.13 1pw5A1 TYR 143 HB3 -0.14 -0.05 0.19 -0.04 2.98 2.95 1pw5A1 TYR 143 HD2 -0.05 0.15 -0.23 -0.04 7.15 6.98 1pw5A1 TYR 143 HE2 -0.02 0.04 -0.32 -0.04 6.85 6.50 1pw5A1 ILE 144 H 0.18 0.66 0.35 -0.55 8.25 8.89 1pw5A1 ILE 144 HA -0.15 0.18 1.19 -0.75 4.18 4.64 1pw5A1 ILE 144 HB 0.03 -0.06 -0.01 -0.04 1.89 1.81 1pw5A1 ILE 144 HG12 -0.22 0.05 -0.25 -0.04 1.49 1.03 1pw5A1 ILE 144 HG13 -0.04 -0.05 -0.47 -0.04 1.21 0.61 1pw5A1 ILE 144 HG23 0.07 0.00 -0.19 -0.04 0.93 0.78 1pw5A1 ILE 144 HD13 0.21 0.02 -0.17 -0.04 0.88 0.90 1pw5A1 ALA 145 H -0.08 0.77 0.41 -0.55 8.40 8.95 1pw5A1 ALA 145 HA 0.03 0.18 1.09 -0.75 4.34 4.89 1pw5A1 ALA 145 HB3 -0.11 0.02 0.06 -0.04 1.41 1.34 1pw5A1 THR 146 H 0.08 0.59 0.37 -0.55 8.28 8.77 1pw5A1 THR 146 HA 0.14 0.09 0.50 -0.75 4.39 4.36 1pw5A1 THR 146 HB 0.21 -0.05 -0.06 -0.04 4.32 4.38 1pw5A1 THR 146 HG23 0.22 0.06 -0.02 -0.04 1.22 1.44 1pw5A1 HIS 147 H -0.11 0.26 0.07 -0.55 8.41 8.09 1pw5A1 HIS 147 HA 0.04 0.14 0.59 -0.75 4.63 4.65 1pw5A1 HIS 147 HB2 0.03 0.01 0.16 -0.04 3.26 3.42 1pw5A1 HIS 147 HB3 0.05 0.03 0.04 -0.04 3.20 3.28 1pw5A1 HIS 147 HD2 -0.06 -0.03 -0.08 -0.04 6.97 6.76 1pw5A1 HIS 147 HE1 0.15 -0.26 0.11 -0.04 7.75 7.70 1pw5A1 PRO 148 HA -0.08 0.21 0.64 -0.51 4.44 4.70 1pw5A1 PRO 148 HB2 -0.02 0.03 -0.03 -0.04 2.28 2.22 1pw5A1 PRO 148 HB3 -0.01 0.08 -0.01 -0.04 2.02 2.04 1pw5A1 PRO 148 HG2 0.05 -0.07 0.03 -0.04 2.03 2.00 1pw5A1 PRO 148 HG3 0.05 0.16 0.05 -0.04 2.03 2.25 1pw5A1 PRO 148 HD2 0.15 0.03 0.20 -0.04 3.68 4.02 1pw5A1 PRO 148 HD3 0.08 0.22 0.05 -0.04 3.65 3.96 1pw5A1 ASP 149 H 0.12 0.08 -0.03 -0.55 8.40 8.03 1pw5A1 ASP 149 HA 0.00 0.00 0.36 -0.75 4.63 4.24 1pw5A1 ASP 149 HB2 0.20 -0.11 0.00 -0.04 2.71 2.76 1pw5A1 ASP 149 HB3 0.01 0.20 -0.03 -0.04 2.70 2.85 1pw5A1 ILE 150 H -0.04 0.11 0.18 -0.55 8.25 7.95 1pw5A1 ILE 150 HA -0.06 -0.01 0.48 -0.75 4.18 3.84 1pw5A1 ILE 150 HB -0.04 -0.09 0.16 -0.04 1.89 1.87 1pw5A1 ILE 150 HG12 -0.05 -0.04 0.10 -0.04 1.49 1.47 1pw5A1 ILE 150 HG13 -0.04 0.03 0.02 -0.04 1.21 1.17 1pw5A1 ILE 150 HG23 -0.03 0.02 -0.18 -0.04 0.93 0.70 1pw5A1 ILE 150 HD13 -0.04 0.01 -0.05 -0.04 0.88 0.76 1pw5A1 ASN 151 H -0.04 0.08 0.05 -0.55 8.53 8.07 1pw5A1 ASN 151 HA -0.07 0.26 0.92 -0.75 4.76 5.11 1pw5A1 ASN 151 HB2 -0.03 -0.05 -0.04 -0.04 2.88 2.72 1pw5A1 ASN 151 HB3 -0.02 -0.02 -0.09 -0.04 2.79 2.62 1pw5A1 ASN 151 HD21 -0.01 0.06 -0.15 -0.04 7.03 6.88 1pw5A1 ASN 151 HD22 -0.01 -0.02 -0.11 -0.04 7.74 7.55 1pw5A1 CYS 152 H -0.04 0.70 0.24 -0.55 8.50 8.86 1pw5A1 CYS 152 HA -0.04 0.14 0.87 -0.75 4.58 4.78 1pw5A1 CYS 152 HB2 -0.29 -0.09 -0.13 -0.04 2.97 2.42 1pw5A1 CYS 152 HB3 0.01 0.07 0.03 -0.04 2.97 3.04 1pw5A1 PRO 153 HA 0.02 0.05 0.38 -0.51 4.44 4.38 1pw5A1 PRO 153 HB2 0.01 0.05 -0.03 -0.04 2.28 2.28 1pw5A1 PRO 153 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1pw5A1 PRO 153 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 1pw5A1 PRO 153 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 1pw5A1 PRO 153 HD2 -0.00 0.05 0.24 -0.04 3.68 3.93 1pw5A1 PRO 153 HD3 -0.01 0.13 0.11 -0.04 3.65 3.84 1pw5A1 SER 154 H 0.03 0.23 0.08 -0.55 8.46 8.25 1pw5A1 SER 154 HA 0.06 0.12 0.64 -0.75 4.49 4.56 1pw5A1 SER 154 HB2 0.06 -0.10 0.15 -0.04 3.95 4.02 1pw5A1 SER 154 HB3 0.07 0.14 -0.26 -0.04 3.93 3.84 1pw5A1 LYS 155 H 0.04 0.17 0.16 -0.55 8.42 8.24 1pw5A1 LYS 155 HA 0.03 0.10 0.44 -0.75 4.32 4.13 1pw5A1 LYS 155 HB2 0.03 -0.02 0.14 -0.04 1.87 1.97 1pw5A1 LYS 155 HB3 0.02 0.07 0.07 -0.04 1.79 1.91 1pw5A1 LYS 155 HG2 0.03 0.07 0.06 -0.04 1.46 1.57 1pw5A1 LYS 155 HG3 0.04 -0.08 0.10 -0.04 1.46 1.47 1pw5A1 LYS 155 HD2 0.03 0.00 0.06 -0.04 1.69 1.74 1pw5A1 LYS 155 HD3 0.03 0.06 0.02 -0.04 1.68 1.74 1pw5A1 LYS 155 HE2 0.03 0.04 0.02 -0.04 2.99 3.04 1pw5A1 LYS 155 HE3 0.05 -0.02 0.01 -0.04 2.99 2.99 1pw5A1 GLU 156 H 0.03 0.05 -0.13 -0.55 8.60 8.01 1pw5A1 GLU 156 HA 0.02 0.15 0.53 -0.75 4.29 4.23 1pw5A1 GLU 156 HB2 0.03 0.06 -0.04 -0.04 2.09 2.09 1pw5A1 GLU 156 HB3 0.02 0.02 0.12 -0.04 1.99 2.11 1pw5A1 GLU 156 HG2 0.02 0.03 -0.00 -0.04 2.34 2.35 1pw5A1 GLU 156 HG3 0.02 -0.15 0.01 -0.04 2.34 2.18 1pw5A1 GLY 157 H 0.03 0.32 -0.83 -0.55 8.43 7.40 1pw5A1 GLY 157 HA2 0.02 0.02 0.27 -0.51 4.01 3.81 1pw5A1 GLY 157 HA3 0.02 0.22 0.75 -0.51 4.01 4.49 1pw5A1 PRO 158 HA 0.01 0.04 0.36 -0.51 4.44 4.34 1pw5A1 PRO 158 HB2 0.01 0.04 0.05 -0.04 2.28 2.34 1pw5A1 PRO 158 HB3 -0.00 -0.03 -0.02 -0.04 2.02 1.92 1pw5A1 PRO 158 HG2 0.00 0.05 0.06 -0.04 2.03 2.10 1pw5A1 PRO 158 HG3 0.00 -0.00 0.04 -0.04 2.03 2.02 1pw5A1 PRO 158 HD2 0.01 0.16 0.21 -0.04 3.68 4.02 1pw5A1 PRO 158 HD3 0.01 0.09 0.20 -0.04 3.65 3.91 1pw5A1 VAL 159 H 0.02 0.44 0.31 -0.55 8.24 8.46 1pw5A1 VAL 159 HA 0.04 0.21 0.86 -0.75 4.13 4.49 1pw5A1 VAL 159 HB 0.10 0.02 0.03 -0.04 2.12 2.23 1pw5A1 VAL 159 HG13 0.05 0.05 -0.31 -0.04 0.97 0.72 1pw5A1 VAL 159 HG23 0.12 0.05 -0.01 -0.04 0.95 1.08 1pw5A1 PRO 160 HA -0.00 0.03 0.47 -0.51 4.44 4.42 1pw5A1 PRO 160 HB2 0.09 -0.00 0.04 -0.04 2.28 2.37 1pw5A1 PRO 160 HB3 0.04 0.05 0.05 -0.04 2.02 2.12 1pw5A1 PRO 160 HG2 0.05 0.04 0.06 -0.04 2.03 2.14 1pw5A1 PRO 160 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1pw5A1 PRO 160 HD2 0.07 0.10 0.17 -0.04 3.68 3.98 1pw5A1 PRO 160 HD3 0.04 0.19 0.21 -0.04 3.65 4.05 1pw5A1 ASP 161 H -0.08 0.47 0.40 -0.55 8.40 8.64 1pw5A1 ASP 161 HA -0.66 0.12 0.75 -0.75 4.63 4.08 1pw5A1 ASP 161 HB2 -0.34 -0.03 -0.42 -0.04 2.71 1.87 1pw5A1 ASP 161 HB3 -0.21 0.27 -0.35 -0.04 2.70 2.37 1pw5A1 ALA 162 H -0.26 0.05 0.06 -0.55 8.40 7.71 1pw5A1 ALA 162 HA -0.04 0.04 0.34 -0.75 4.34 3.93 1pw5A1 ALA 162 HB3 -0.44 -0.01 -0.06 -0.04 1.41 0.85 1pw5A1 GLY 163 H -0.14 0.65 -0.21 -0.55 8.43 8.19 1pw5A1 GLY 163 HA2 -0.07 0.06 0.31 -0.51 4.01 3.80 1pw5A1 GLY 163 HA3 -0.06 -0.01 0.07 -0.51 4.01 3.49 1pw5A1 SER 164 H -0.05 0.24 -0.11 -0.55 8.46 8.00 1pw5A1 SER 164 HA -0.01 0.04 0.45 -0.75 4.49 4.22 1pw5A1 SER 164 HB2 0.00 0.08 0.14 -0.04 3.95 4.14 1pw5A1 SER 164 HB3 0.01 -0.03 0.02 -0.04 3.93 3.90 1pw5A1 ILE 165 H 0.01 0.35 -0.20 -0.55 8.25 7.86 1pw5A1 ILE 165 HA 0.04 -0.00 0.35 -0.75 4.18 3.81 1pw5A1 ILE 165 HB 0.04 0.20 0.18 -0.04 1.89 2.27 1pw5A1 ILE 165 HG12 0.06 -0.04 -0.03 -0.04 1.49 1.44 1pw5A1 ILE 165 HG13 0.07 0.09 -0.07 -0.04 1.21 1.25 1pw5A1 ILE 165 HG23 0.05 -0.03 0.10 -0.04 0.93 1.01 1pw5A1 ILE 165 HD13 0.11 -0.02 -0.01 -0.04 0.88 0.92 1pw5A1 ALA 167 HA 0.01 -0.06 0.33 -0.75 4.34 3.87 1pw5A1 ALA 167 HB3 0.00 0.05 0.06 -0.04 1.41 1.49 1pw5A1 ALA 168 H 0.03 0.44 -0.97 -0.55 8.40 7.35 1pw5A1 ALA 168 HA 0.02 0.03 0.53 -0.75 4.34 4.18 1pw5A1 ALA 168 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 1pw5A1 ILE 169 H 0.03 0.62 0.27 -0.55 8.25 8.63 1pw5A1 ILE 169 HA -0.01 0.01 0.41 -0.75 4.18 3.83 1pw5A1 ILE 169 HB 0.09 0.06 -0.02 -0.04 1.89 1.98 1pw5A1 ILE 169 HG12 -0.05 -0.02 0.02 -0.04 1.49 1.40 1pw5A1 ILE 169 HG13 0.02 0.04 0.10 -0.04 1.21 1.33 1pw5A1 ILE 169 HG23 -0.04 0.03 -0.24 -0.04 0.93 0.64 1pw5A1 ILE 169 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 1pw5A1 GLU 170 H 0.05 0.16 -0.41 -0.55 8.60 7.85 1pw5A1 GLU 170 HA 0.05 0.16 0.42 -0.75 4.29 4.17 1pw5A1 GLU 170 HB2 0.05 -0.01 0.02 -0.04 2.09 2.11 1pw5A1 GLU 170 HB3 0.03 0.07 -0.03 -0.04 1.99 2.02 1pw5A1 GLU 170 HG2 0.03 -0.09 -0.27 -0.04 2.34 1.97 1pw5A1 GLU 170 HG3 0.04 0.02 -0.29 -0.04 2.34 2.07 1pw5A1 ALA 171 H 0.02 0.41 -0.18 -0.55 8.40 8.11 1pw5A1 ALA 171 HA 0.01 0.03 0.45 -0.75 4.34 4.08 1pw5A1 ALA 171 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 1pw5A1 SER 172 H 0.01 0.30 -0.41 -0.55 8.46 7.82 1pw5A1 SER 172 HA 0.01 0.10 0.72 -0.75 4.49 4.56 1pw5A1 SER 172 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 1pw5A1 SER 172 HB3 -0.01 0.04 0.15 -0.04 3.93 4.06 1pw5A1 THR 173 H -0.01 0.66 0.19 -0.55 8.28 8.58 1pw5A1 THR 173 HA -0.02 0.18 0.80 -0.75 4.39 4.60 1pw5A1 THR 173 HB -0.04 0.01 0.11 -0.04 4.32 4.36 1pw5A1 THR 173 HG23 -0.07 0.00 0.06 -0.04 1.22 1.17 1pw5A1 GLY 174 H 0.01 0.33 -0.26 -0.55 8.43 7.97 1pw5A1 GLY 174 HA2 0.02 0.13 0.34 -0.51 4.01 3.98 1pw5A1 GLY 174 HA3 0.01 -0.02 0.34 -0.51 4.01 3.83 1pw5A1 ARG 175 H 0.04 -0.06 -0.71 -0.55 8.46 7.17 1pw5A1 ARG 175 HA 0.06 0.16 0.81 -0.75 4.34 4.62 1pw5A1 ARG 175 HB2 0.04 0.15 -0.09 -0.04 1.90 1.95 1pw5A1 ARG 175 HB3 0.07 -0.09 -0.10 -0.04 1.80 1.63 1pw5A1 ARG 175 HG2 0.24 -0.05 -0.12 -0.04 1.67 1.70 1pw5A1 ARG 175 HG3 0.12 -0.06 0.10 -0.04 1.67 1.79 1pw5A1 ARG 175 HD2 0.07 -0.03 0.01 -0.04 3.22 3.24 1pw5A1 ARG 175 HD3 0.04 0.03 -0.02 -0.04 3.22 3.24 1pw5A1 LYS 176 H 0.08 0.25 0.14 -0.55 8.42 8.33 1pw5A1 LYS 176 HA 0.05 0.14 0.79 -0.75 4.32 4.54 1pw5A1 LYS 176 HB2 -0.02 0.01 0.01 -0.04 1.87 1.82 1pw5A1 LYS 176 HB3 -0.08 0.03 -0.00 -0.04 1.79 1.71 1pw5A1 LYS 176 HG2 -0.00 0.00 -0.07 -0.04 1.46 1.35 1pw5A1 LYS 176 HG3 0.02 0.01 -0.29 -0.04 1.46 1.16 1pw5A1 LYS 176 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.59 1pw5A1 LYS 176 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.56 1pw5A1 LYS 176 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1pw5A1 LYS 176 HE3 0.00 0.02 -0.07 -0.04 2.99 2.90 1pw5A1 PRO 177 HA -1.19 0.04 0.29 -0.51 4.44 3.07 1pw5A1 PRO 177 HB2 -0.30 -0.01 -0.12 -0.04 2.28 1.81 1pw5A1 PRO 177 HB3 -0.50 0.03 0.04 -0.04 2.02 1.55 1pw5A1 PRO 177 HG2 -0.31 0.01 -0.03 -0.04 2.03 1.66 1pw5A1 PRO 177 HG3 -1.01 0.02 -0.07 -0.04 2.03 0.93 1pw5A1 PRO 177 HD2 -0.22 0.09 0.10 -0.04 3.68 3.61 1pw5A1 PRO 177 HD3 -0.27 0.14 0.10 -0.04 3.65 3.58 1pw5A1 ASP 178 H -0.36 0.84 0.47 -0.55 8.40 8.81 1pw5A1 ASP 178 HA -0.07 0.13 0.71 -0.75 4.63 4.65 1pw5A1 ASP 178 HB2 -0.94 0.04 0.15 -0.04 2.71 1.92 1pw5A1 ASP 178 HB3 -0.04 -0.03 0.13 -0.04 2.70 2.72 1pw5A1 LEU 179 H -0.23 0.18 0.18 -0.55 8.37 7.95 1pw5A1 LEU 179 HA -0.01 0.15 0.57 -0.75 4.35 4.30 1pw5A1 LEU 179 HB2 0.14 0.15 -0.15 -0.04 1.64 1.74 1pw5A1 LEU 179 HB3 0.00 -0.06 -0.04 -0.04 1.64 1.51 1pw5A1 LEU 179 HG 0.08 -0.08 -0.39 -0.04 1.64 1.21 1pw5A1 LEU 179 HD13 0.06 -0.04 -0.02 -0.04 0.93 0.88 1pw5A1 LEU 179 HD23 0.37 0.01 -0.10 -0.04 0.89 1.13 1pw5A1 ILE 180 H -0.00 0.30 0.03 -0.55 8.25 8.03 1pw5A1 ILE 180 HA -0.01 0.39 0.79 -0.75 4.18 4.60 1pw5A1 ILE 180 HB -0.01 0.03 0.04 -0.04 1.89 1.90 1pw5A1 ILE 180 HG12 -0.11 0.06 -0.15 -0.04 1.49 1.25 1pw5A1 ILE 180 HG13 -0.09 -0.03 -0.49 -0.04 1.21 0.56 1pw5A1 ILE 180 HG23 0.01 -0.01 -0.31 -0.04 0.93 0.58 1pw5A1 ILE 180 HD13 -0.08 -0.00 -0.14 -0.04 0.88 0.62 1pw5A1 ALA 181 H 0.06 0.33 0.15 -0.55 8.40 8.40 1pw5A1 ALA 181 HA 0.00 0.10 0.57 -0.75 4.34 4.26 1pw5A1 ALA 181 HB3 0.07 0.00 0.04 -0.04 1.41 1.49 1pw5A1 GLY 182 H 0.12 0.30 0.12 -0.55 8.43 8.43 1pw5A1 GLY 182 HA2 0.23 -0.00 0.46 -0.51 4.01 4.18 1pw5A1 GLY 182 HA3 0.20 -0.08 0.49 -0.51 4.01 4.11 1pw5A1 LYS 183 H 0.23 0.00 0.12 -0.55 8.42 8.23 1pw5A1 LYS 183 HA 0.01 0.13 0.28 -0.75 4.32 3.99 1pw5A1 LYS 183 HB2 0.12 -0.10 -0.04 -0.04 1.87 1.80 1pw5A1 LYS 183 HB3 0.05 0.10 -0.05 -0.04 1.79 1.85 1pw5A1 LYS 183 HG2 -0.04 0.14 -0.06 -0.04 1.46 1.46 1pw5A1 LYS 183 HG3 0.41 -0.11 0.03 -0.04 1.46 1.74 1pw5A1 LYS 183 HD2 0.18 -0.13 -0.03 -0.04 1.69 1.66 1pw5A1 LYS 183 HD3 0.10 0.03 -0.12 -0.04 1.68 1.64 1pw5A1 LYS 183 HE2 0.20 0.16 -0.14 -0.04 2.99 3.17 1pw5A1 LYS 183 HE3 0.67 -0.07 -0.17 -0.04 2.99 3.38 1pw5A1 PRO 184 HA 0.01 0.00 0.24 -0.51 4.44 4.18 1pw5A1 PRO 184 HB2 -0.01 0.14 -0.09 -0.04 2.28 2.29 1pw5A1 PRO 184 HB3 0.02 0.05 -0.02 -0.04 2.02 2.04 1pw5A1 PRO 184 HG2 0.06 0.09 -0.06 -0.04 2.03 2.08 1pw5A1 PRO 184 HG3 0.15 -0.01 -0.00 -0.04 2.03 2.13 1pw5A1 PRO 184 HD2 0.09 0.13 0.40 -0.04 3.68 4.25 1pw5A1 PRO 184 HD3 0.13 -0.05 -0.01 -0.04 3.65 3.69 1pw5A1 ASN 185 H 0.02 0.51 0.04 -0.55 8.53 8.55 1pw5A1 ASN 185 HA -0.01 0.10 0.47 -0.75 4.76 4.57 1pw5A1 ASN 185 HB2 0.01 0.07 0.09 -0.04 2.88 3.00 1pw5A1 ASN 185 HB3 -0.00 0.15 -0.03 -0.04 2.79 2.87 1pw5A1 ASN 185 HD21 -0.03 -0.05 0.02 -0.04 7.03 6.93 1pw5A1 ASN 185 HD22 -0.01 0.06 0.08 -0.04 7.74 7.83 1pw5A1 PRO 186 HA -0.05 0.04 0.28 -0.51 4.44 4.20 1pw5A1 PRO 186 HB2 -0.03 -0.01 -0.04 -0.04 2.28 2.15 1pw5A1 PRO 186 HB3 -0.03 0.12 -0.05 -0.04 2.02 2.02 1pw5A1 PRO 186 HG2 -0.02 0.08 0.02 -0.04 2.03 2.06 1pw5A1 PRO 186 HG3 -0.03 0.02 -0.10 -0.04 2.03 1.88 1pw5A1 PRO 186 HD2 -0.02 0.05 0.17 -0.04 3.68 3.84 1pw5A1 PRO 186 HD3 -0.02 0.21 0.33 -0.04 3.65 4.13 1pw5A1 LEU 187 H -0.06 0.12 -0.50 -0.55 8.37 7.39 1pw5A1 LEU 187 HA -0.06 0.02 0.30 -0.75 4.35 3.85 1pw5A1 LEU 187 HB2 -0.15 0.01 0.05 -0.04 1.64 1.51 1pw5A1 LEU 187 HB3 -0.08 0.15 0.02 -0.04 1.64 1.69 1pw5A1 LEU 187 HG -0.06 -0.03 -0.31 -0.04 1.64 1.21 1pw5A1 LEU 187 HD13 -0.14 -0.01 -0.00 -0.04 0.93 0.74 1pw5A1 LEU 187 HD23 -0.26 0.02 -0.05 -0.04 0.89 0.56 1pw5A1 VAL 188 H -0.09 0.50 -0.31 -0.55 8.24 7.79 1pw5A1 VAL 188 HA -0.10 -0.03 0.27 -0.75 4.13 3.52 1pw5A1 VAL 188 HB -0.29 0.02 -0.06 -0.04 2.12 1.75 1pw5A1 VAL 188 HG13 -0.97 -0.02 -0.22 -0.04 0.97 -0.28 1pw5A1 VAL 188 HG23 -0.13 0.02 -0.03 -0.04 0.95 0.77 1pw5A1 VAL 189 H -0.12 0.29 -0.14 -0.55 8.24 7.72 1pw5A1 VAL 189 HA -0.09 0.05 0.29 -0.75 4.13 3.62 1pw5A1 VAL 189 HB -0.06 0.08 0.07 -0.04 2.12 2.17 1pw5A1 VAL 189 HG13 -0.05 0.03 -0.15 -0.04 0.97 0.75 1pw5A1 VAL 189 HG23 -0.09 -0.02 -0.10 -0.04 0.95 0.70 1pw5A1 ASP 190 H -0.04 0.41 -0.19 -0.55 8.40 8.03 1pw5A1 ASP 190 HA -0.01 0.05 0.39 -0.75 4.63 4.30 1pw5A1 ASP 190 HB2 -0.02 0.06 0.12 -0.04 2.71 2.83 1pw5A1 ASP 190 HB3 -0.00 -0.03 -0.01 -0.04 2.70 2.61 1pw5A1 VAL 191 H -0.01 0.78 -0.02 -0.55 8.24 8.44 1pw5A1 VAL 191 HA 0.04 -0.01 0.36 -0.75 4.13 3.77 1pw5A1 VAL 191 HB 0.03 0.07 0.07 -0.04 2.12 2.26 1pw5A1 VAL 191 HG13 0.09 -0.02 -0.14 -0.04 0.97 0.85 1pw5A1 VAL 191 HG23 0.04 0.04 -0.01 -0.04 0.95 0.98 1pw5A1 ILE 192 H 0.01 0.63 -0.19 -0.55 8.25 8.15 1pw5A1 ILE 192 HA 0.20 -0.05 0.25 -0.75 4.18 3.83 1pw5A1 ILE 192 HB -0.02 0.11 -0.03 -0.04 1.89 1.91 1pw5A1 ILE 192 HG12 -0.05 0.62 0.10 -0.04 1.49 2.12 1pw5A1 ILE 192 HG13 -0.10 -0.09 -0.18 -0.04 1.21 0.80 1pw5A1 ILE 192 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.70 1pw5A1 ILE 192 HD13 0.13 -0.05 -0.13 -0.04 0.88 0.79 1pw5A1 SER 193 H 0.03 0.47 -0.42 -0.55 8.46 7.98 1pw5A1 SER 193 HA 0.04 0.12 0.31 -0.75 4.49 4.21 1pw5A1 SER 193 HB2 -0.00 0.07 0.09 -0.04 3.95 4.06 1pw5A1 SER 193 HB3 0.01 0.05 0.21 -0.04 3.93 4.16 1pw5A1 GLU 194 H 0.04 0.54 -0.01 -0.55 8.60 8.62 1pw5A1 GLU 194 HA 0.02 0.00 0.37 -0.75 4.29 3.92 1pw5A1 GLU 194 HB2 0.02 0.12 0.15 -0.04 2.09 2.35 1pw5A1 GLU 194 HB3 0.02 0.00 0.09 -0.04 1.99 2.06 1pw5A1 GLU 194 HG2 0.00 -0.03 -0.05 -0.04 2.34 2.23 1pw5A1 GLU 194 HG3 0.01 -0.02 0.04 -0.04 2.34 2.32 1pw5A1 LYS 195 H 0.05 0.63 -0.06 -0.55 8.42 8.48 1pw5A1 LYS 195 HA -0.11 -0.05 0.30 -0.75 4.32 3.70 1pw5A1 LYS 195 HB2 0.03 0.14 0.08 -0.04 1.87 2.08 1pw5A1 LYS 195 HB3 -0.04 0.07 -0.06 -0.04 1.79 1.72 1pw5A1 LYS 195 HG2 -0.09 -0.05 0.04 -0.04 1.46 1.32 1pw5A1 LYS 195 HG3 -0.04 -0.07 -0.02 -0.04 1.46 1.29 1pw5A1 LYS 195 HD2 -0.85 0.06 -0.06 -0.04 1.69 0.80 1pw5A1 LYS 195 HD3 -0.37 0.01 0.14 -0.04 1.68 1.42 1pw5A1 LYS 195 HE2 -0.25 -0.05 0.03 -0.04 2.99 2.68 1pw5A1 LYS 195 HE3 -0.13 -0.03 0.02 -0.04 2.99 2.81 1pw5A1 PHE 196 H 0.17 0.38 -0.69 -0.55 8.34 7.65 1pw5A1 PHE 196 HA -0.03 0.15 1.07 -0.75 4.62 5.05 1pw5A1 PHE 196 HB2 -0.03 0.22 0.01 -0.04 3.15 3.31 1pw5A1 PHE 196 HB3 -0.04 -0.12 0.10 -0.04 3.06 2.96 1pw5A1 PHE 196 HD2 -0.04 0.14 -0.05 -0.04 7.28 7.29 1pw5A1 PHE 196 HE2 -0.04 -0.09 -0.10 -0.04 7.38 7.11 1pw5A1 PHE 196 HZ -0.03 0.22 -0.07 -0.04 7.32 7.39 1pw5A1 GLY 197 H 0.06 0.47 0.05 -0.55 8.43 8.46 1pw5A1 GLY 197 HA2 0.02 -0.06 0.39 -0.51 4.01 3.84 1pw5A1 GLY 197 HA3 0.03 0.02 0.53 -0.51 4.01 4.08 1pw5A1 VAL 198 H 0.06 0.26 -0.44 -0.55 8.24 7.57 1pw5A1 VAL 198 HA -0.00 0.01 0.41 -0.75 4.13 3.79 1pw5A1 VAL 198 HB -0.02 -0.02 0.06 -0.04 2.12 2.10 1pw5A1 VAL 198 HG13 0.01 0.04 -0.07 -0.04 0.97 0.91 1pw5A1 VAL 198 HG23 -0.06 -0.02 -0.19 -0.04 0.95 0.65 1pw5A1 PRO 199 HA -0.01 0.15 0.62 -0.51 4.44 4.69 1pw5A1 PRO 199 HB2 -0.02 -0.12 0.10 -0.04 2.28 2.19 1pw5A1 PRO 199 HB3 -0.01 0.10 0.12 -0.04 2.02 2.19 1pw5A1 PRO 199 HG2 -0.03 -0.09 0.07 -0.04 2.03 1.94 1pw5A1 PRO 199 HG3 -0.02 0.06 0.08 -0.04 2.03 2.10 1pw5A1 PRO 199 HD2 -0.02 0.09 0.24 -0.04 3.68 3.95 1pw5A1 PRO 199 HD3 -0.01 0.22 0.21 -0.04 3.65 4.03 1pw5A1 LYS 200 H -0.02 0.15 0.16 -0.55 8.42 8.16 1pw5A1 LYS 200 HA -0.04 0.13 0.35 -0.75 4.32 4.01 1pw5A1 LYS 200 HB2 -0.02 -0.06 0.08 -0.04 1.87 1.82 1pw5A1 LYS 200 HB3 -0.03 0.26 0.15 -0.04 1.79 2.13 1pw5A1 LYS 200 HG2 -0.02 0.05 0.00 -0.04 1.46 1.44 1pw5A1 LYS 200 HG3 -0.02 -0.09 0.12 -0.04 1.46 1.43 1pw5A1 LYS 200 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.60 1pw5A1 LYS 200 HD3 -0.01 -0.07 0.06 -0.04 1.68 1.61 1pw5A1 LYS 200 HE2 -0.01 -0.10 0.02 -0.04 2.99 2.85 1pw5A1 LYS 200 HE3 -0.02 0.13 0.07 -0.04 2.99 3.13 1pw5A1 GLU 201 H -0.03 -0.04 -0.49 -0.55 8.60 7.50 1pw5A1 GLU 201 HA -0.02 0.12 0.49 -0.75 4.29 4.12 1pw5A1 GLU 201 HB2 -0.02 0.05 -0.07 -0.04 2.09 2.01 1pw5A1 GLU 201 HB3 -0.02 -0.01 0.10 -0.04 1.99 2.02 1pw5A1 GLU 201 HG2 -0.02 -0.07 -0.00 -0.04 2.34 2.21 1pw5A1 GLU 201 HG3 -0.01 0.01 0.01 -0.04 2.34 2.30 1pw5A1 ARG 202 H -0.05 0.55 -0.31 -0.55 8.46 8.10 1pw5A1 ARG 202 HA -0.07 0.25 0.76 -0.75 4.34 4.52 1pw5A1 ARG 202 HB2 -0.06 0.02 0.11 -0.04 1.90 1.93 1pw5A1 ARG 202 HB3 -0.08 -0.09 0.18 -0.04 1.80 1.77 1pw5A1 ARG 202 HG2 -0.04 0.22 -0.05 -0.04 1.67 1.77 1pw5A1 ARG 202 HG3 -0.03 -0.17 -0.36 -0.04 1.67 1.06 1pw5A1 ARG 202 HD2 -0.03 -0.06 -0.00 -0.04 3.22 3.09 1pw5A1 ARG 202 HD3 -0.03 0.06 -0.01 -0.04 3.22 3.20 1pw5A1 ALA 204 HA 0.01 0.09 0.16 -0.75 4.34 3.84 1pw5A1 ALA 204 HB3 0.11 -0.04 -0.06 -0.04 1.41 1.38 1pw5A1 VAL 206 HA 0.06 0.02 0.38 -0.75 4.13 3.84 1pw5A1 VAL 206 HB 0.19 0.00 0.06 -0.04 2.12 2.34 1pw5A1 VAL 206 HG13 0.09 -0.04 -0.22 -0.04 0.97 0.77 1pw5A1 VAL 206 HG23 0.17 0.01 -0.32 -0.04 0.95 0.77 1pw5A1 GLY 207 H 0.01 0.52 0.24 -0.55 8.43 8.65 1pw5A1 GLY 207 HA2 0.06 0.07 0.72 -0.51 4.01 4.34 1pw5A1 GLY 207 HA3 0.04 -0.08 0.33 -0.51 4.01 3.79 1pw5A1 ASP 208 H 0.01 0.08 0.16 -0.55 8.40 8.09 1pw5A1 ASP 208 HA -0.05 0.33 1.06 -0.75 4.63 5.22 1pw5A1 ASP 208 HB2 -0.05 -0.09 0.17 -0.04 2.71 2.69 1pw5A1 ASP 208 HB3 -0.06 0.11 -0.12 -0.04 2.70 2.59 1pw5A1 ARG 209 H 0.01 0.06 0.02 -0.55 8.46 8.00 1pw5A1 ARG 209 HA 0.02 0.21 0.78 -0.75 4.34 4.59 1pw5A1 ARG 209 HB2 0.04 -0.13 0.23 -0.04 1.90 2.00 1pw5A1 ARG 209 HB3 0.06 -0.05 0.11 -0.04 1.80 1.87 1pw5A1 ARG 209 HG2 0.02 0.10 0.00 -0.04 1.67 1.75 1pw5A1 ARG 209 HG3 0.02 -0.04 0.08 -0.04 1.67 1.69 1pw5A1 ARG 209 HD2 0.02 0.07 0.07 -0.04 3.22 3.33 1pw5A1 ARG 209 HD3 0.05 -0.01 0.05 -0.04 3.22 3.27 1pw5A1 LEU 210 H 0.01 0.36 0.10 -0.55 8.37 8.30 1pw5A1 LEU 210 HA -0.00 0.09 0.20 -0.75 4.35 3.88 1pw5A1 LEU 210 HB2 0.00 0.08 0.09 -0.04 1.64 1.78 1pw5A1 LEU 210 HB3 0.04 -0.07 0.11 -0.04 1.64 1.68 1pw5A1 LEU 210 HG 0.03 -0.03 -0.25 -0.04 1.64 1.36 1pw5A1 LEU 210 HD13 -0.01 0.02 0.02 -0.04 0.93 0.91 1pw5A1 LEU 210 HD23 0.01 -0.03 0.05 -0.04 0.89 0.87 1pw5A1 TYR 211 H 0.14 0.02 -0.17 -0.55 8.29 7.73 1pw5A1 TYR 211 HA -0.00 0.22 0.67 -0.75 4.56 4.70 1pw5A1 TYR 211 HB2 -0.01 0.06 0.07 -0.04 3.06 3.14 1pw5A1 TYR 211 HB3 -0.00 -0.14 0.14 -0.04 2.98 2.94 1pw5A1 TYR 211 HD2 -0.00 -0.04 -0.13 -0.04 7.15 6.95 1pw5A1 TYR 211 HE2 -0.00 0.02 -0.05 -0.04 6.85 6.78 1pw5A1 THR 212 H 0.27 0.03 -0.01 -0.55 8.28 8.01 1pw5A1 THR 212 HA 0.16 0.11 0.29 -0.75 4.39 4.20 1pw5A1 THR 212 HB 0.10 -0.09 0.11 -0.04 4.32 4.39 1pw5A1 THR 212 HG23 0.10 0.03 -0.25 -0.04 1.22 1.05 1pw5A1 ASP 213 H 0.04 0.23 -0.03 -0.55 8.40 8.09 1pw5A1 ASP 213 HA 0.01 0.05 0.33 -0.75 4.63 4.27 1pw5A1 ASP 213 HB2 0.01 0.19 -0.06 -0.04 2.71 2.81 1pw5A1 ASP 213 HB3 0.01 0.11 -0.12 -0.04 2.70 2.66 1pw5A1 VAL 214 H -0.05 0.25 -0.44 -0.55 8.24 7.45 1pw5A1 VAL 214 HA -0.04 0.03 0.39 -0.75 4.13 3.75 1pw5A1 VAL 214 HB -0.10 0.33 0.17 -0.04 2.12 2.48 1pw5A1 VAL 214 HG13 -0.09 0.01 -0.24 -0.04 0.97 0.61 1pw5A1 VAL 214 HG23 -0.04 -0.05 -0.12 -0.04 0.95 0.70 1pw5A1 LYS 215 H -0.22 0.73 -0.02 -0.55 8.42 8.36 1pw5A1 LYS 215 HA -0.16 0.00 0.41 -0.75 4.32 3.82 1pw5A1 LYS 215 HB2 -0.67 0.20 0.14 -0.04 1.87 1.50 1pw5A1 LYS 215 HB3 -0.24 -0.02 -0.01 -0.04 1.79 1.47 1pw5A1 LYS 215 HG2 -0.16 -0.02 0.15 -0.04 1.46 1.39 1pw5A1 LYS 215 HG3 -0.37 -0.04 0.07 -0.04 1.46 1.08 1pw5A1 LYS 215 HD2 -0.15 -0.05 -0.01 -0.04 1.69 1.44 1pw5A1 LYS 215 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.56 1pw5A1 LYS 215 HE2 0.04 -0.00 0.00 -0.04 2.99 2.99 1pw5A1 LYS 215 HE3 -0.03 0.02 0.04 -0.04 2.99 2.98 1pw5A1 LEU 216 H -0.06 0.37 -0.48 -0.55 8.37 7.65 1pw5A1 LEU 216 HA -0.04 0.12 0.50 -0.75 4.35 4.18 1pw5A1 LEU 216 HB2 -0.02 -0.13 0.05 -0.04 1.64 1.50 1pw5A1 LEU 216 HB3 -0.03 0.17 0.14 -0.04 1.64 1.87 1pw5A1 LEU 216 HG -0.06 0.05 -0.46 -0.04 1.64 1.13 1pw5A1 LEU 216 HD13 -0.08 -0.01 -0.25 -0.04 0.93 0.55 1pw5A1 LEU 216 HD23 -0.09 -0.00 -0.14 -0.04 0.89 0.62 1pw5A1 GLY 217 H -0.04 0.39 -0.05 -0.55 8.43 8.18 1pw5A1 GLY 217 HA2 -0.03 0.00 0.24 -0.51 4.01 3.71 1pw5A1 GLY 217 HA3 -0.03 0.16 0.28 -0.51 4.01 3.91 1pw5A1 LYS 218 H -0.06 0.27 -0.43 -0.55 8.42 7.65 1pw5A1 LYS 218 HA -0.03 0.04 0.48 -0.75 4.32 4.05 1pw5A1 LYS 218 HB2 -0.06 0.02 0.09 -0.04 1.87 1.89 1pw5A1 LYS 218 HB3 -0.07 0.06 0.18 -0.04 1.79 1.92 1pw5A1 LYS 218 HG2 -0.03 0.03 -0.13 -0.04 1.46 1.28 1pw5A1 LYS 218 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.41 1pw5A1 LYS 218 HD2 -0.06 -0.04 0.02 -0.04 1.69 1.57 1pw5A1 LYS 218 HD3 -0.06 -0.00 0.02 -0.04 1.68 1.60 1pw5A1 LYS 218 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1pw5A1 LYS 218 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1pw5A1 ASN 219 H -0.05 0.52 0.06 -0.55 8.53 8.52 1pw5A1 ASN 219 HA -0.02 -0.02 0.43 -0.75 4.76 4.39 1pw5A1 ASN 219 HB2 -0.03 0.16 0.27 -0.04 2.88 3.24 1pw5A1 ASN 219 HB3 -0.02 -0.11 0.14 -0.04 2.79 2.76 1pw5A1 ASN 219 HD21 -0.02 -0.18 0.02 -0.04 7.03 6.81 1pw5A1 ASN 219 HD22 -0.02 0.21 0.09 -0.04 7.74 7.98 1pw5A1 ALA 220 H -0.04 0.75 -0.08 -0.55 8.40 8.49 1pw5A1 ALA 220 HA -0.03 0.03 0.63 -0.75 4.34 4.22 1pw5A1 ALA 220 HB3 -0.05 -0.05 -0.00 -0.04 1.41 1.27 1pw5A1 GLY 221 H -0.03 0.23 -0.68 -0.55 8.43 7.40 1pw5A1 GLY 221 HA2 -0.02 0.02 0.40 -0.51 4.01 3.90 1pw5A1 GLY 221 HA3 -0.02 -0.08 0.36 -0.51 4.01 3.76 1pw5A1 ILE 222 H -0.02 0.60 0.20 -0.55 8.25 8.47 1pw5A1 ILE 222 HA -0.02 0.15 0.57 -0.75 4.18 4.12 1pw5A1 ILE 222 HB -0.03 0.05 0.10 -0.04 1.89 1.98 1pw5A1 ILE 222 HG12 -0.04 -0.09 -0.26 -0.04 1.49 1.07 1pw5A1 ILE 222 HG13 -0.02 -0.05 -0.23 -0.04 1.21 0.86 1pw5A1 ILE 222 HG23 -0.04 0.12 -0.14 -0.04 0.93 0.84 1pw5A1 ILE 222 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.68 1pw5A1 VAL 223 H -0.01 0.19 0.12 -0.55 8.24 7.99 1pw5A1 VAL 223 HA 0.00 -0.02 0.39 -0.75 4.13 3.75 1pw5A1 VAL 223 HB 0.03 0.01 -0.03 -0.04 2.12 2.09 1pw5A1 VAL 223 HG13 0.01 0.02 0.04 -0.04 0.97 0.99 1pw5A1 VAL 223 HG23 0.04 0.00 0.00 -0.04 0.95 0.96 1pw5A1 SER 224 H 0.00 0.11 0.25 -0.55 8.46 8.28 1pw5A1 SER 224 HA 0.02 0.19 0.88 -0.75 4.49 4.83 1pw5A1 SER 224 HB2 -0.01 -0.09 -0.06 -0.04 3.95 3.75 1pw5A1 SER 224 HB3 -0.02 0.08 0.15 -0.04 3.93 4.10 1pw5A1 ILE 225 H 0.04 0.28 0.11 -0.55 8.25 8.12 1pw5A1 ILE 225 HA 0.01 0.23 1.03 -0.75 4.18 4.70 1pw5A1 ILE 225 HB 0.06 0.02 0.13 -0.04 1.89 2.06 1pw5A1 ILE 225 HG12 0.06 0.01 -0.17 -0.04 1.49 1.35 1pw5A1 ILE 225 HG13 0.10 -0.04 -0.45 -0.04 1.21 0.77 1pw5A1 ILE 225 HG23 -0.04 -0.01 -0.27 -0.04 0.93 0.57 1pw5A1 ILE 225 HD13 0.19 0.02 -0.15 -0.04 0.88 0.90 1pw5A1 LEU 226 H -0.02 0.42 0.20 -0.55 8.37 8.41 1pw5A1 LEU 226 HA -0.04 0.07 0.54 -0.75 4.35 4.17 1pw5A1 LEU 226 HB2 -0.03 -0.05 -0.07 -0.04 1.64 1.44 1pw5A1 LEU 226 HB3 -0.04 0.02 0.03 -0.04 1.64 1.60 1pw5A1 LEU 226 HG -0.06 0.06 -0.37 -0.04 1.64 1.23 1pw5A1 LEU 226 HD13 -0.04 -0.00 -0.17 -0.04 0.93 0.68 1pw5A1 LEU 226 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.66 1pw5A1 VAL 227 H -0.10 0.50 0.46 -0.55 8.24 8.56 1pw5A1 VAL 227 HA -0.21 0.45 0.90 -0.75 4.13 4.52 1pw5A1 VAL 227 HB -0.22 -0.05 -0.02 -0.04 2.12 1.79 1pw5A1 VAL 227 HG13 -0.44 -0.09 -0.15 -0.04 0.97 0.24 1pw5A1 VAL 227 HG23 -0.42 0.03 -0.25 -0.04 0.95 0.27 1pw5A1 LEU 228 H -0.22 0.36 0.27 -0.55 8.37 8.24 1pw5A1 LEU 228 HA -0.10 0.14 0.94 -0.75 4.35 4.58 1pw5A1 LEU 228 HB2 -0.17 -0.03 0.21 -0.04 1.64 1.61 1pw5A1 LEU 228 HB3 -0.11 0.05 0.23 -0.04 1.64 1.78 1pw5A1 LEU 228 HG -0.14 0.04 -0.29 -0.04 1.64 1.21 1pw5A1 LEU 228 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.68 1pw5A1 LEU 228 HD23 -0.07 0.03 -0.26 -0.04 0.89 0.54 1pw5A1 THR 229 H -0.16 0.09 -0.21 -0.55 8.28 7.45 1pw5A1 THR 229 HA -0.10 0.12 0.75 -0.75 4.39 4.40 1pw5A1 THR 229 HB -0.08 -0.05 0.05 -0.04 4.32 4.20 1pw5A1 THR 229 HG23 -0.15 0.04 0.08 -0.04 1.22 1.14 1pw5A1 GLY 230 H -0.08 0.05 -0.15 -0.55 8.43 7.70 1pw5A1 GLY 230 HA2 -0.04 0.15 0.81 -0.51 4.01 4.43 1pw5A1 GLY 230 HA3 -0.04 -0.04 0.37 -0.51 4.01 3.79 1pw5A1 GLU 231 H -0.02 0.08 0.10 -0.55 8.60 8.22 1pw5A1 GLU 231 HA -0.02 0.15 0.54 -0.75 4.29 4.20 1pw5A1 GLU 231 HB2 -0.01 -0.06 0.26 -0.04 2.09 2.24 1pw5A1 GLU 231 HB3 -0.01 0.01 0.17 -0.04 1.99 2.12 1pw5A1 GLU 231 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1pw5A1 GLU 231 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.32 1pw5A1 THR 232 H -0.04 0.57 0.04 -0.55 8.28 8.31 1pw5A1 THR 232 HA -0.02 0.15 1.10 -0.75 4.39 4.87 1pw5A1 THR 232 HB -0.05 0.04 0.01 -0.04 4.32 4.28 1pw5A1 THR 232 HG23 -0.03 0.00 -0.14 -0.04 1.22 1.02 1pw5A1 THR 233 H -0.01 0.19 0.02 -0.55 8.28 7.93 1pw5A1 THR 233 HA -0.02 0.07 0.37 -0.75 4.39 4.06 1pw5A1 THR 233 HB -0.02 0.02 0.14 -0.04 4.32 4.41 1pw5A1 THR 233 HG23 -0.02 0.07 -0.40 -0.04 1.22 0.83 1pw5A1 PRO 234 HA -0.00 0.04 0.42 -0.51 4.44 4.39 1pw5A1 PRO 234 HB2 0.00 -0.01 0.09 -0.04 2.28 2.32 1pw5A1 PRO 234 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 1pw5A1 PRO 234 HG2 -0.00 0.04 0.06 -0.04 2.03 2.08 1pw5A1 PRO 234 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1pw5A1 PRO 234 HD2 -0.01 0.06 0.14 -0.04 3.68 3.84 1pw5A1 PRO 234 HD3 -0.01 0.15 0.09 -0.04 3.65 3.83 1pw5A1 GLU 235 H -0.00 0.17 0.22 -0.55 8.60 8.45 1pw5A1 GLU 235 HA 0.01 0.10 0.75 -0.75 4.29 4.39 1pw5A1 GLU 235 HB2 -0.00 -0.02 0.01 -0.04 2.09 2.03 1pw5A1 GLU 235 HB3 -0.00 0.05 -0.05 -0.04 1.99 1.95 1pw5A1 GLU 235 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.25 1pw5A1 GLU 235 HG3 -0.01 0.12 -0.76 -0.04 2.34 1.65 1pw5A1 ASP 236 H 0.01 0.30 0.09 -0.55 8.40 8.26 1pw5A1 ASP 236 HA 0.00 0.11 0.37 -0.75 4.63 4.36 1pw5A1 ASP 236 HB2 0.02 -0.03 -0.00 -0.04 2.71 2.66 1pw5A1 ASP 236 HB3 0.01 -0.05 0.19 -0.04 2.70 2.81 1pw5A1 LEU 237 H 0.01 0.07 0.10 -0.55 8.37 8.01 1pw5A1 LEU 237 HA 0.01 0.01 0.35 -0.75 4.35 3.96 1pw5A1 LEU 237 HB2 0.05 -0.06 -0.06 -0.04 1.64 1.52 1pw5A1 LEU 237 HB3 0.02 0.21 -0.05 -0.04 1.64 1.77 1pw5A1 LEU 237 HG -0.02 0.01 0.14 -0.04 1.64 1.73 1pw5A1 LEU 237 HD13 0.05 0.01 0.03 -0.04 0.93 0.98 1pw5A1 LEU 237 HD23 0.05 0.02 0.03 -0.04 0.89 0.95 1pw5A1 GLU 238 H -0.03 0.01 0.21 -0.55 8.60 8.25 1pw5A1 GLU 238 HA -0.03 0.07 0.64 -0.75 4.29 4.22 1pw5A1 GLU 238 HB2 -0.09 -0.01 0.06 -0.04 2.09 2.01 1pw5A1 GLU 238 HB3 -0.05 0.10 0.10 -0.04 1.99 2.09 1pw5A1 GLU 238 HG2 -0.06 -0.12 0.09 -0.04 2.34 2.21 1pw5A1 GLU 238 HG3 -0.09 0.03 0.03 -0.04 2.34 2.27 1pw5A1 ARG 239 H -0.02 0.10 0.14 -0.55 8.46 8.12 1pw5A1 ARG 239 HA -0.02 0.18 0.77 -0.75 4.34 4.51 1pw5A1 ARG 239 HB2 -0.01 0.04 0.06 -0.04 1.90 1.95 1pw5A1 ARG 239 HB3 -0.01 -0.07 0.11 -0.04 1.80 1.79 1pw5A1 ARG 239 HG2 -0.01 -0.01 -0.33 -0.04 1.67 1.28 1pw5A1 ARG 239 HG3 -0.01 -0.02 -0.07 -0.04 1.67 1.53 1pw5A1 ARG 239 HD2 -0.01 -0.05 -0.09 -0.04 3.22 3.03 1pw5A1 ARG 239 HD3 -0.01 0.13 -0.21 -0.04 3.22 3.10 1pw5A1 ALA 240 H -0.01 0.13 0.02 -0.55 8.40 7.99 1pw5A1 ALA 240 HA -0.01 0.09 0.45 -0.75 4.34 4.12 1pw5A1 ALA 240 HB3 -0.02 0.13 0.04 -0.04 1.41 1.53 1pw5A1 GLU 241 H -0.00 0.34 0.28 -0.55 8.60 8.67 1pw5A1 GLU 241 HA 0.00 0.10 0.79 -0.75 4.29 4.42 1pw5A1 GLU 241 HB2 0.02 0.01 -0.01 -0.04 2.09 2.07 1pw5A1 GLU 241 HB3 0.02 -0.00 0.12 -0.04 1.99 2.09 1pw5A1 GLU 241 HG2 0.02 0.01 -0.05 -0.04 2.34 2.28 1pw5A1 GLU 241 HG3 0.02 -0.02 0.11 -0.04 2.34 2.40 1pw5A1 THR 242 H 0.00 0.18 0.14 -0.55 8.28 8.05 1pw5A1 THR 242 HA -0.04 0.49 1.29 -0.75 4.39 5.38 1pw5A1 THR 242 HB -0.01 -0.03 -0.04 -0.04 4.32 4.20 1pw5A1 THR 242 HG23 -0.05 0.01 -0.22 -0.04 1.22 0.92 1pw5A1 LYS 243 H -0.09 0.53 0.25 -0.55 8.42 8.55 1pw5A1 LYS 243 HA -0.00 0.08 0.52 -0.75 4.32 4.16 1pw5A1 LYS 243 HB2 -0.07 -0.07 -0.10 -0.04 1.87 1.59 1pw5A1 LYS 243 HB3 0.15 0.05 0.01 -0.04 1.79 1.96 1pw5A1 LYS 243 HG2 -0.02 -0.08 -1.06 -0.04 1.46 0.27 1pw5A1 LYS 243 HG3 -0.11 0.05 -0.23 -0.04 1.46 1.13 1pw5A1 LYS 243 HD2 -0.04 0.03 -0.22 -0.04 1.69 1.42 1pw5A1 LYS 243 HD3 0.02 -0.09 -0.38 -0.04 1.68 1.19 1pw5A1 LYS 243 HE2 0.02 -0.04 -0.23 -0.04 2.99 2.70 1pw5A1 LYS 243 HE3 0.03 0.10 -0.13 -0.04 2.99 2.95 1pw5A1 PRO 244 HA -0.30 0.08 0.46 -0.51 4.44 4.17 1pw5A1 PRO 244 HB2 -0.77 -0.14 0.10 -0.04 2.28 1.43 1pw5A1 PRO 244 HB3 -0.46 0.09 0.05 -0.04 2.02 1.66 1pw5A1 PRO 244 HG2 -2.01 0.04 0.08 -0.04 2.03 0.10 1pw5A1 PRO 244 HG3 -0.54 0.09 0.09 -0.04 2.03 1.63 1pw5A1 PRO 244 HD2 -1.13 0.05 0.21 -0.04 3.68 2.77 1pw5A1 PRO 244 HD3 -0.30 0.21 0.19 -0.04 3.65 3.71 1pw5A1 ASP 245 H -0.40 0.09 -0.01 -0.55 8.40 7.53 1pw5A1 ASP 245 HA -0.49 0.22 0.48 -0.75 4.63 4.07 1pw5A1 ASP 245 HB2 -0.18 -0.08 0.20 -0.04 2.71 2.60 1pw5A1 ASP 245 HB3 -0.22 0.20 0.00 -0.04 2.70 2.64 1pw5A1 PHE 246 H -0.19 0.30 0.06 -0.55 8.34 7.96 1pw5A1 PHE 246 HA -0.30 0.15 0.55 -0.75 4.62 4.26 1pw5A1 PHE 246 HB2 -0.19 -0.00 -0.23 -0.04 3.15 2.68 1pw5A1 PHE 246 HB3 -0.34 0.04 0.02 -0.04 3.06 2.75 1pw5A1 PHE 246 HD2 -0.98 -0.01 -0.08 -0.04 7.28 6.16 1pw5A1 PHE 246 HE2 -0.36 0.31 -0.13 -0.04 7.38 7.17 1pw5A1 PHE 246 HZ -0.05 -0.03 -0.25 -0.04 7.32 6.95 1pw5A1 VAL 247 H 0.00 0.06 -0.28 -0.55 8.24 7.47 1pw5A1 VAL 247 HA 0.11 0.11 0.39 -0.75 4.13 3.98 1pw5A1 VAL 247 HB 0.17 -0.14 0.08 -0.04 2.12 2.18 1pw5A1 VAL 247 HG13 0.17 0.03 -0.12 -0.04 0.97 1.02 1pw5A1 VAL 247 HG23 0.05 0.03 -0.03 -0.04 0.95 0.95 1pw5A1 PHE 248 H 0.35 0.01 -0.16 -0.55 8.34 7.99 1pw5A1 PHE 248 HA -0.03 0.06 0.20 -0.75 4.62 4.10 1pw5A1 PHE 248 HB2 -0.10 -0.06 0.06 -0.04 3.15 3.01 1pw5A1 PHE 248 HB3 -0.06 0.14 -0.07 -0.04 3.06 3.03 1pw5A1 PHE 248 HD2 -0.04 -0.04 0.03 -0.04 7.28 7.19 1pw5A1 PHE 248 HE2 -0.03 0.02 0.00 -0.04 7.38 7.33 1pw5A1 PHE 248 HZ -0.03 0.02 0.01 -0.04 7.32 7.27 1pw5A1 LYS 249 H 0.00 0.22 -0.34 -0.55 8.42 7.75 1pw5A1 LYS 249 HA 0.00 0.00 0.22 -0.75 4.32 3.78 1pw5A1 LYS 249 HB2 -0.29 0.06 -0.02 -0.04 1.87 1.58 1pw5A1 LYS 249 HB3 -0.11 -0.09 0.09 -0.04 1.79 1.64 1pw5A1 LYS 249 HG2 -0.48 -0.02 -0.16 -0.04 1.46 0.76 1pw5A1 LYS 249 HG3 0.01 0.07 -0.28 -0.04 1.46 1.22 1pw5A1 LYS 249 HD2 -0.16 -0.05 -0.16 -0.04 1.69 1.28 1pw5A1 LYS 249 HD3 -0.14 0.04 -0.17 -0.04 1.68 1.37 1pw5A1 LYS 249 HE2 -0.01 -0.01 -0.15 -0.04 2.99 2.79 1pw5A1 LYS 249 HE3 -0.08 0.07 -0.17 -0.04 2.99 2.77 1pw5A1 ASN 250 H 0.17 0.66 -0.10 -0.55 8.53 8.71 1pw5A1 ASN 250 HA 0.25 0.01 0.30 -0.75 4.76 4.57 1pw5A1 ASN 250 HB2 0.23 -0.03 0.10 -0.04 2.88 3.14 1pw5A1 ASN 250 HB3 0.22 0.35 0.23 -0.04 2.79 3.55 1pw5A1 ASN 250 HD21 0.05 -0.06 -0.09 -0.04 7.03 6.88 1pw5A1 ASN 250 HD22 0.06 0.01 -0.04 -0.04 7.74 7.73 1pw5A1 LEU 251 H 0.07 0.51 -0.11 -0.55 8.37 8.30 1pw5A1 LEU 251 HA 0.02 -0.02 0.31 -0.75 4.35 3.91 1pw5A1 LEU 251 HB2 -0.05 0.07 0.00 -0.04 1.64 1.63 1pw5A1 LEU 251 HB3 -0.05 -0.05 0.04 -0.04 1.64 1.54 1pw5A1 LEU 251 HG 0.04 0.12 0.00 -0.04 1.64 1.76 1pw5A1 LEU 251 HD13 -0.06 -0.05 -0.13 -0.04 0.93 0.66 1pw5A1 LEU 251 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 1pw5A1 GLY 252 H 0.05 0.56 -0.65 -0.55 8.43 7.84 1pw5A1 GLY 252 HA2 0.01 0.03 0.64 -0.51 4.01 4.17 1pw5A1 GLY 252 HA3 0.03 -0.03 0.31 -0.51 4.01 3.81 1pw5A1 GLU 253 H 0.04 0.30 -0.58 -0.55 8.60 7.82 1pw5A1 GLU 253 HA 0.05 -0.01 0.15 -0.75 4.29 3.72 1pw5A1 GLU 253 HB2 0.05 0.10 -0.28 -0.04 2.09 1.92 1pw5A1 GLU 253 HB3 0.09 -0.04 0.22 -0.04 1.99 2.21 1pw5A1 GLU 253 HG2 0.05 -0.01 0.03 -0.04 2.34 2.37 1pw5A1 GLU 253 HG3 0.05 0.03 0.05 -0.04 2.34 2.43