============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 5 0.840 -3.776 28.271 28.944 -99.200 -91.000 TYR 18 0.840 -8.385 43.754 27.899 -99.200 -91.000 HIS 23 0.900 -0.423 53.887 22.670 -99.200 -91.000 TYR 27 0.840 -12.769 45.799 20.502 -99.200 -91.000 TRP 38 1.040 0.898 50.238 16.570 -99.200 -91.000 TRP6 38 1.020 1.892 52.378 16.372 -99.200 -91.000 HIS 43 0.900 -0.681 41.644 28.095 -99.200 -91.000 TRP 76 1.040 4.569 47.067 21.242 -99.200 -91.000 TRP6 76 1.020 2.221 46.863 21.385 -99.200 -91.000 HIS 91 0.900 -1.185 20.997 22.725 -99.200 -91.000 TRP 99 1.040 15.499 30.203 22.149 -99.200 -91.000 TRP6 99 1.020 17.429 30.608 23.440 -99.200 -91.000 PHE 104 1.000 13.525 42.631 25.254 -99.200 -91.000 TYR 115 0.840 16.495 48.083 1.175 -99.200 -91.000 HIS 124 0.900 14.391 56.702 13.180 -99.200 -91.000 PHE 141 1.000 6.846 35.696 28.098 -99.200 -91.000 TYR 144 0.840 -1.166 36.666 29.592 -99.200 -91.000 PHE 153 1.000 12.655 37.278 28.481 -99.200 -91.000 TRP 157 1.040 20.770 47.840 18.848 -99.200 -91.000 TRP6 157 1.020 18.618 48.765 18.609 -99.200 -91.000 PHE 158 1.000 15.754 41.414 15.762 -99.200 -91.000 TYR 180 0.840 16.968 44.656 2.701 -99.200 -91.000 TRP 184 1.040 20.283 40.093 4.528 -99.200 -91.000 TRP6 184 1.020 19.635 38.986 2.537 -99.200 -91.000 TYR 191 0.840 15.044 28.964 5.747 -99.200 -91.000 TYR 199 0.840 4.360 25.174 9.808 -99.200 -91.000 TYR 205 0.840 5.687 38.814 1.200 -99.200 -91.000 TYR 218 0.840 17.617 33.774 3.610 -99.200 -91.000 PHE 222 1.000 21.092 31.809 1.161 -99.200 -91.000 TYR 237 0.840 1.366 29.575 7.101 -99.200 -91.000 TRP 238 1.040 9.373 29.297 3.943 -99.200 -91.000 TRP6 238 1.020 10.151 31.498 4.266 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wk1A1 ASP 14 HA 0.01 0.07 0.22 -0.75 4.63 4.18 2wk1A1 SER 15 H -0.03 0.21 0.14 -0.55 8.46 8.22 2wk1A1 SER 15 HA 0.03 0.09 0.70 -0.75 4.49 4.56 2wk1A1 SER 15 HB2 -0.23 -0.01 0.05 -0.04 3.95 3.72 2wk1A1 SER 15 HB3 -0.14 0.22 0.23 -0.04 3.93 4.20 2wk1A1 SER 16 H 0.00 0.20 -0.10 -0.55 8.46 8.02 2wk1A1 SER 16 HA 0.02 0.09 0.38 -0.75 4.49 4.22 2wk1A1 SER 16 HB2 0.02 0.02 0.05 -0.04 3.95 4.00 2wk1A1 SER 16 HB3 0.02 0.08 0.08 -0.04 3.93 4.07 2wk1A1 LEU 17 H 0.04 0.49 -0.12 -0.55 8.37 8.24 2wk1A1 LEU 17 HA 0.03 0.00 0.43 -0.75 4.35 4.06 2wk1A1 LEU 17 HB2 0.05 0.09 0.12 -0.04 1.64 1.86 2wk1A1 LEU 17 HB3 0.04 -0.03 -0.00 -0.04 1.64 1.61 2wk1A1 LEU 17 HG 0.02 0.08 0.07 -0.04 1.64 1.77 2wk1A1 LEU 17 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 2wk1A1 LEU 17 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 2wk1A1 TYR 18 H 0.16 0.71 -0.25 -0.55 8.29 8.35 2wk1A1 TYR 18 HA 0.01 -0.01 0.44 -0.75 4.56 4.25 2wk1A1 TYR 18 HB2 -0.01 0.02 0.13 -0.04 3.06 3.16 2wk1A1 TYR 18 HB3 -0.03 0.11 0.23 -0.04 2.98 3.26 2wk1A1 TYR 18 HD2 -0.01 -0.01 0.02 -0.04 7.15 7.12 2wk1A1 TYR 18 HE2 0.02 0.10 0.01 -0.04 6.85 6.94 2wk1A1 LEU 19 H 0.05 0.67 -0.11 -0.55 8.37 8.43 2wk1A1 LEU 19 HA -0.31 0.01 0.44 -0.75 4.35 3.74 2wk1A1 LEU 19 HB2 -0.01 0.08 0.09 -0.04 1.64 1.76 2wk1A1 LEU 19 HB3 -0.05 -0.08 -0.00 -0.04 1.64 1.46 2wk1A1 LEU 19 HG 0.07 0.15 0.06 -0.04 1.64 1.87 2wk1A1 LEU 19 HD13 0.06 -0.00 -0.04 -0.04 0.93 0.91 2wk1A1 LEU 19 HD23 -0.14 0.01 -0.20 -0.04 0.89 0.52 2wk1A1 ASP 20 H -0.01 0.62 -0.17 -0.55 8.40 8.29 2wk1A1 ASP 20 HA -0.02 -0.01 0.42 -0.75 4.63 4.27 2wk1A1 ASP 20 HB2 0.01 0.14 0.15 -0.04 2.71 2.97 2wk1A1 ASP 20 HB3 0.00 -0.08 -0.01 -0.04 2.70 2.57 2wk1A1 LEU 21 H -0.01 0.57 -0.22 -0.55 8.37 8.16 2wk1A1 LEU 21 HA 0.01 -0.03 0.45 -0.75 4.35 4.03 2wk1A1 LEU 21 HB2 0.03 0.02 0.11 -0.04 1.64 1.75 2wk1A1 LEU 21 HB3 0.03 0.17 0.18 -0.04 1.64 1.97 2wk1A1 LEU 21 HG 0.05 -0.03 -0.19 -0.04 1.64 1.43 2wk1A1 LEU 21 HD13 0.04 -0.03 0.02 -0.04 0.93 0.92 2wk1A1 LEU 21 HD23 0.06 0.01 -0.02 -0.04 0.89 0.90 2wk1A1 MET 22 H -0.15 0.68 -0.07 -0.55 8.47 8.38 2wk1A1 MET 22 HA 0.01 -0.01 0.39 -0.75 4.52 4.15 2wk1A1 MET 22 HB2 -0.52 0.00 0.06 -0.04 2.15 1.65 2wk1A1 MET 22 HB3 -0.29 0.00 0.10 -0.04 2.03 1.80 2wk1A1 MET 22 HG2 -0.18 -0.07 -0.22 -0.04 2.63 2.12 2wk1A1 MET 22 HG3 -0.14 -0.05 0.00 -0.04 2.56 2.33 2wk1A1 MET 22 HE3 -0.19 0.02 -0.03 -0.04 2.10 1.86 2wk1A1 ILE 23 H -0.06 0.62 -0.23 -0.55 8.25 8.02 2wk1A1 ILE 23 HA -0.03 -0.04 0.44 -0.75 4.18 3.80 2wk1A1 ILE 23 HB -0.02 0.19 0.13 -0.04 1.89 2.14 2wk1A1 ILE 23 HG12 -0.04 -0.10 -0.07 -0.04 1.49 1.23 2wk1A1 ILE 23 HG13 -0.07 0.11 0.02 -0.04 1.21 1.23 2wk1A1 ILE 23 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.73 2wk1A1 ILE 23 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 2wk1A1 LYS 24 H 0.01 0.51 -0.18 -0.55 8.42 8.20 2wk1A1 LYS 24 HA 0.02 -0.05 0.39 -0.75 4.32 3.93 2wk1A1 LYS 24 HB2 0.03 0.20 0.15 -0.04 1.87 2.20 2wk1A1 LYS 24 HB3 0.02 -0.16 0.02 -0.04 1.79 1.63 2wk1A1 LYS 24 HG2 0.02 -0.09 0.00 -0.04 1.46 1.35 2wk1A1 LYS 24 HG3 0.01 0.18 0.08 -0.04 1.46 1.69 2wk1A1 LYS 24 HD2 0.02 0.06 -0.07 -0.04 1.69 1.66 2wk1A1 LYS 24 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.60 2wk1A1 LYS 24 HE2 0.02 0.01 -0.04 -0.04 2.99 2.93 2wk1A1 LYS 24 HE3 0.02 -0.05 -0.04 -0.04 2.99 2.87 2wk1A1 VAL 25 H 0.07 0.67 -0.15 -0.55 8.24 8.28 2wk1A1 VAL 25 HA 0.18 -0.05 0.51 -0.75 4.13 4.01 2wk1A1 VAL 25 HB 0.21 0.10 0.10 -0.04 2.12 2.49 2wk1A1 VAL 25 HG13 0.21 -0.01 -0.10 -0.04 0.97 1.03 2wk1A1 VAL 25 HG23 0.09 0.10 -0.02 -0.04 0.95 1.08 2wk1A1 LEU 26 H 0.10 0.76 -0.01 -0.55 8.37 8.67 2wk1A1 LEU 26 HA 0.27 0.02 0.36 -0.75 4.35 4.24 2wk1A1 LEU 26 HB2 0.02 0.11 0.13 -0.04 1.64 1.86 2wk1A1 LEU 26 HB3 0.04 -0.16 -0.08 -0.04 1.64 1.40 2wk1A1 LEU 26 HG -0.03 0.12 0.06 -0.04 1.64 1.74 2wk1A1 LEU 26 HD13 -0.16 0.00 -0.12 -0.04 0.93 0.61 2wk1A1 LEU 26 HD23 -0.26 -0.04 -0.02 -0.04 0.89 0.53 2wk1A1 ALA 27 H 0.05 0.46 -0.25 -0.55 8.40 8.12 2wk1A1 ALA 27 HA 0.08 0.14 0.64 -0.75 4.34 4.44 2wk1A1 ALA 27 HB3 0.05 -0.01 0.00 -0.04 1.41 1.41 2wk1A1 GLY 28 H -0.01 0.32 -0.49 -0.55 8.43 7.70 2wk1A1 GLY 28 HA2 -0.63 0.07 0.32 -0.51 4.01 3.27 2wk1A1 GLY 28 HA3 -0.42 0.06 0.45 -0.51 4.01 3.60 2wk1A1 THR 29 H -0.06 0.24 -0.12 -0.55 8.28 7.78 2wk1A1 THR 29 HA -0.10 0.09 0.50 -0.75 4.39 4.12 2wk1A1 THR 29 HB 0.08 0.01 0.05 -0.04 4.32 4.42 2wk1A1 THR 29 HG23 0.11 -0.00 -0.07 -0.04 1.22 1.22 2wk1A1 VAL 30 H -0.07 0.33 -0.16 -0.55 8.24 7.78 2wk1A1 VAL 30 HA -0.01 0.09 0.18 -0.75 4.13 3.63 2wk1A1 VAL 30 HB 0.04 -0.07 -0.09 -0.04 2.12 1.96 2wk1A1 VAL 30 HG13 0.18 0.02 -0.16 -0.04 0.97 0.97 2wk1A1 VAL 30 HG23 0.04 0.02 -0.01 -0.04 0.95 0.95 2wk1A1 TYR 31 H -0.28 0.04 -0.45 -0.55 8.29 7.05 2wk1A1 TYR 31 HA -0.09 0.24 0.85 -0.75 4.56 4.81 2wk1A1 TYR 31 HB2 -0.07 0.03 0.10 -0.04 3.06 3.09 2wk1A1 TYR 31 HB3 -0.05 0.01 -0.09 -0.04 2.98 2.80 2wk1A1 TYR 31 HD2 -0.05 -0.01 -0.09 -0.04 7.15 6.96 2wk1A1 TYR 31 HE2 -0.04 0.05 -0.00 -0.04 6.85 6.81 2wk1A1 GLU 32 H -0.47 0.23 -0.35 -0.55 8.60 7.46 2wk1A1 GLU 32 HA -1.70 -0.03 0.29 -0.75 4.29 2.10 2wk1A1 GLU 32 HB2 -0.22 0.13 -0.15 -0.04 2.09 1.80 2wk1A1 GLU 32 HB3 -0.44 -0.08 0.10 -0.04 1.99 1.53 2wk1A1 GLU 32 HG2 -0.39 -0.03 -0.01 -0.04 2.34 1.87 2wk1A1 GLU 32 HG3 -0.23 0.04 -0.25 -0.04 2.34 1.86 2wk1A1 ASP 33 H -0.64 0.44 -0.01 -0.55 8.40 7.64 2wk1A1 ASP 33 HA -0.06 0.13 0.38 -0.75 4.63 4.32 2wk1A1 ASP 33 HB2 -0.70 -0.03 0.09 -0.04 2.71 2.03 2wk1A1 ASP 33 HB3 -0.19 -0.01 0.14 -0.04 2.70 2.60 2wk1A1 PRO 34 HA 0.17 0.05 0.26 -0.51 4.44 4.42 2wk1A1 PRO 34 HB2 0.08 0.24 -0.04 -0.04 2.28 2.52 2wk1A1 PRO 34 HB3 0.08 -0.06 -0.01 -0.04 2.02 2.00 2wk1A1 PRO 34 HG2 0.05 -0.02 0.01 -0.04 2.03 2.03 2wk1A1 PRO 34 HG3 0.05 0.03 0.07 -0.04 2.03 2.14 2wk1A1 PRO 34 HD2 0.05 -0.03 0.20 -0.04 3.68 3.87 2wk1A1 PRO 34 HD3 0.03 0.28 0.26 -0.04 3.65 4.18 2wk1A1 ALA 35 H 0.10 0.51 0.11 -0.55 8.40 8.57 2wk1A1 ALA 35 HA 0.17 0.02 0.51 -0.75 4.34 4.28 2wk1A1 ALA 35 HB3 0.07 -0.00 -0.07 -0.04 1.41 1.37 2wk1A1 HIS 36 H 0.35 0.69 0.14 -0.55 8.41 9.05 2wk1A1 HIS 36 HA 0.16 -0.00 0.36 -0.75 4.63 4.40 2wk1A1 HIS 36 HB2 0.36 0.22 -0.16 -0.04 3.26 3.64 2wk1A1 HIS 36 HB3 0.37 -0.14 -0.01 -0.04 3.20 3.38 2wk1A1 HIS 36 HD2 0.30 0.21 -0.01 -0.04 6.97 7.42 2wk1A1 HIS 36 HE1 0.12 0.02 0.00 -0.04 7.75 7.84 2wk1A1 ARG 37 H -0.04 0.13 0.19 -0.55 8.46 8.19 2wk1A1 ARG 37 HA 0.11 0.13 0.48 -0.75 4.34 4.30 2wk1A1 ARG 37 HB2 0.08 0.02 0.09 -0.04 1.90 2.05 2wk1A1 ARG 37 HB3 0.03 0.03 0.16 -0.04 1.80 1.98 2wk1A1 ARG 37 HG2 0.18 -0.11 0.07 -0.04 1.67 1.77 2wk1A1 ARG 37 HG3 0.19 0.03 -0.21 -0.04 1.67 1.63 2wk1A1 ARG 37 HD2 0.09 -0.00 -0.02 -0.04 3.22 3.24 2wk1A1 ARG 37 HD3 0.04 0.02 0.03 -0.04 3.22 3.26 2wk1A1 GLU 38 H 0.80 0.03 -0.35 -0.55 8.60 8.54 2wk1A1 GLU 38 HA 0.18 0.19 0.54 -0.75 4.29 4.44 2wk1A1 GLU 38 HB2 0.14 -0.00 0.00 -0.04 2.09 2.19 2wk1A1 GLU 38 HB3 0.20 0.01 0.03 -0.04 1.99 2.18 2wk1A1 GLU 38 HG2 0.18 0.05 -0.12 -0.04 2.34 2.41 2wk1A1 GLU 38 HG3 0.38 -0.04 -0.06 -0.04 2.34 2.58 2wk1A1 THR 46 HA 0.06 -0.03 0.22 -0.75 4.39 3.88 2wk1A1 THR 46 HB 0.01 -0.03 -0.13 -0.04 4.32 4.13 2wk1A1 THR 46 HG23 0.01 -0.00 0.03 -0.04 1.22 1.21 2wk1A1 TYR 47 H 0.15 0.16 0.10 -0.55 8.29 8.16 2wk1A1 TYR 47 HA -0.00 0.12 0.84 -0.75 4.56 4.77 2wk1A1 TYR 47 HB2 -0.01 0.21 -0.32 -0.04 3.06 2.90 2wk1A1 TYR 47 HB3 -0.00 -0.02 0.08 -0.04 2.98 3.00 2wk1A1 TYR 47 HD2 -0.02 0.18 -0.16 -0.04 7.15 7.11 2wk1A1 TYR 47 HE2 -0.03 -0.00 -0.10 -0.04 6.85 6.67 2wk1A1 ARG 48 H -0.38 0.25 0.01 -0.55 8.46 7.80 2wk1A1 ARG 48 HA -0.32 0.21 0.84 -0.75 4.34 4.32 2wk1A1 ARG 48 HB2 -0.16 -0.02 0.11 -0.04 1.90 1.79 2wk1A1 ARG 48 HB3 -0.15 -0.10 0.04 -0.04 1.80 1.54 2wk1A1 ARG 48 HG2 -0.09 0.08 -0.06 -0.04 1.67 1.56 2wk1A1 ARG 48 HG3 -0.08 0.05 -0.46 -0.04 1.67 1.14 2wk1A1 ARG 48 HD2 -0.07 -0.04 -0.03 -0.04 3.22 3.03 2wk1A1 ARG 48 HD3 -0.06 -0.01 -0.03 -0.04 3.22 3.08 2wk1A1 GLU 49 H -0.38 0.28 0.08 -0.55 8.60 8.03 2wk1A1 GLU 49 HA -0.38 0.09 0.30 -0.75 4.29 3.54 2wk1A1 GLU 49 HB2 0.00 0.10 0.10 -0.04 2.09 2.25 2wk1A1 GLU 49 HB3 -0.06 0.02 0.09 -0.04 1.99 1.99 2wk1A1 GLU 49 HG2 0.00 -0.04 -0.11 -0.04 2.34 2.16 2wk1A1 GLU 49 HG3 0.11 -0.01 0.05 -0.04 2.34 2.45 2wk1A1 GLU 50 H -0.13 0.12 -0.16 -0.55 8.60 7.89 2wk1A1 GLU 50 HA -0.05 0.10 0.37 -0.75 4.29 3.96 2wk1A1 GLU 50 HB2 -0.04 0.06 0.04 -0.04 2.09 2.11 2wk1A1 GLU 50 HB3 -0.05 0.03 0.07 -0.04 1.99 2.01 2wk1A1 GLU 50 HG2 -0.07 -0.00 -0.07 -0.04 2.34 2.16 2wk1A1 GLU 50 HG3 -0.05 0.08 -0.03 -0.04 2.34 2.31 2wk1A1 VAL 51 H -0.13 0.15 -0.31 -0.55 8.24 7.40 2wk1A1 VAL 51 HA -0.05 0.09 0.39 -0.75 4.13 3.80 2wk1A1 VAL 51 HB -0.11 0.12 0.11 -0.04 2.12 2.19 2wk1A1 VAL 51 HG13 -0.06 0.01 -0.24 -0.04 0.97 0.64 2wk1A1 VAL 51 HG23 -0.07 0.00 -0.01 -0.04 0.95 0.82 2wk1A1 ARG 52 H -0.13 0.50 -0.05 -0.55 8.46 8.23 2wk1A1 ARG 52 HA 0.01 0.03 0.41 -0.75 4.34 4.03 2wk1A1 ARG 52 HB2 0.01 0.06 0.04 -0.04 1.90 1.97 2wk1A1 ARG 52 HB3 0.03 0.04 0.07 -0.04 1.80 1.90 2wk1A1 ARG 52 HG2 0.18 0.06 -0.11 -0.04 1.67 1.76 2wk1A1 ARG 52 HG3 0.08 -0.16 -0.06 -0.04 1.67 1.49 2wk1A1 ARG 52 HD2 0.10 0.31 0.11 -0.04 3.22 3.70 2wk1A1 ARG 52 HD3 0.08 -0.16 0.09 -0.04 3.22 3.19 2wk1A1 ASN 53 H -0.03 0.61 -0.19 -0.55 8.53 8.37 2wk1A1 ASN 53 HA 0.01 -0.09 0.47 -0.75 4.76 4.40 2wk1A1 ASN 53 HB2 -0.02 0.16 0.18 -0.04 2.88 3.16 2wk1A1 ASN 53 HB3 -0.00 0.01 -0.01 -0.04 2.79 2.74 2wk1A1 ASN 53 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 2wk1A1 ASN 53 HD22 0.00 0.01 0.03 -0.04 7.74 7.75 2wk1A1 GLU 54 H -0.01 0.36 -0.36 -0.55 8.60 8.04 2wk1A1 GLU 54 HA 0.01 0.06 0.89 -0.75 4.29 4.49 2wk1A1 GLU 54 HB2 -0.01 0.12 0.11 -0.04 2.09 2.27 2wk1A1 GLU 54 HB3 -0.00 -0.10 0.19 -0.04 1.99 2.03 2wk1A1 GLU 54 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 2wk1A1 GLU 54 HG3 -0.01 0.01 -0.11 -0.04 2.34 2.19 2wk1A1 GLY 55 H 0.01 0.23 -0.23 -0.55 8.43 7.90 2wk1A1 GLY 55 HA2 0.03 -0.01 0.16 -0.51 4.01 3.68 2wk1A1 GLY 55 HA3 0.02 0.19 0.07 -0.51 4.01 3.78 2wk1A1 ARG 56 H -0.02 0.41 -0.00 -0.55 8.46 8.30 2wk1A1 ARG 56 HA -0.05 0.22 0.72 -0.75 4.34 4.47 2wk1A1 ARG 56 HB2 -0.04 -0.01 0.08 -0.04 1.90 1.88 2wk1A1 ARG 56 HB3 -0.06 -0.02 0.16 -0.04 1.80 1.84 2wk1A1 ARG 56 HG2 -0.02 0.11 -0.35 -0.04 1.67 1.37 2wk1A1 ARG 56 HG3 -0.03 -0.05 -0.04 -0.04 1.67 1.51 2wk1A1 ARG 56 HD2 -0.05 -0.02 0.03 -0.04 3.22 3.13 2wk1A1 ARG 56 HD3 -0.05 0.10 0.00 -0.04 3.22 3.23 2wk1A1 ASP 57 H -0.01 0.20 -0.21 -0.55 8.40 7.83 2wk1A1 ASP 57 HA -0.20 0.16 0.51 -0.75 4.63 4.35 2wk1A1 ASP 57 HB2 -0.01 -0.00 0.07 -0.04 2.71 2.73 2wk1A1 ASP 57 HB3 -0.06 0.06 -0.14 -0.04 2.70 2.52 2wk1A1 TRP 58 H 0.02 0.19 0.08 -0.55 7.97 7.71 2wk1A1 TRP 58 HA -0.11 0.21 0.88 -0.75 4.62 4.85 2wk1A1 TRP 58 HB2 0.02 -0.06 0.15 -0.04 3.23 3.29 2wk1A1 TRP 58 HB3 0.00 0.12 -0.03 -0.04 3.23 3.27 2wk1A1 TRP 58 HD1 -0.34 0.11 -0.09 -0.04 7.22 6.85 2wk1A1 TRP 58 HE1 -0.25 -0.03 -0.08 -0.04 10.20 9.80 2wk1A1 TRP 58 HE3 -0.13 -0.07 -0.01 -0.04 7.59 7.34 2wk1A1 TRP 58 HZ2 -0.12 -0.04 -0.02 -0.04 7.44 7.22 2wk1A1 TRP 58 HZ3 -0.09 0.08 0.01 -0.04 7.13 7.09 2wk1A1 TRP 58 HH2 -0.08 -0.03 0.03 -0.04 7.19 7.08 2wk1A1 PRO 59 HA 0.23 0.16 0.43 -0.51 4.44 4.75 2wk1A1 PRO 59 HB2 0.28 0.01 -0.06 -0.04 2.28 2.47 2wk1A1 PRO 59 HB3 0.15 0.05 0.03 -0.04 2.02 2.20 2wk1A1 PRO 59 HG2 0.25 0.27 0.08 -0.04 2.03 2.59 2wk1A1 PRO 59 HG3 0.18 0.02 -0.00 -0.04 2.03 2.18 2wk1A1 PRO 59 HD2 0.44 0.05 0.03 -0.04 3.68 4.16 2wk1A1 PRO 59 HD3 0.23 0.27 0.07 -0.04 3.65 4.18 2wk1A1 ALA 60 H 0.16 0.82 0.17 -0.55 8.40 9.01 2wk1A1 ALA 60 HA 0.08 -0.04 0.42 -0.75 4.34 4.05 2wk1A1 ALA 60 HB3 0.02 0.02 -0.10 -0.04 1.41 1.31 2wk1A1 ASN 61 H 0.10 -0.10 -0.15 -0.55 8.53 7.83 2wk1A1 ASN 61 HA -0.01 0.25 0.90 -0.75 4.76 5.15 2wk1A1 ASN 61 HB2 0.12 -0.03 -0.06 -0.04 2.88 2.86 2wk1A1 ASN 61 HB3 -0.01 0.01 -0.01 -0.04 2.79 2.74 2wk1A1 ASN 61 HD21 0.02 0.03 -0.11 -0.04 7.03 6.92 2wk1A1 ASN 61 HD22 0.08 -0.01 -0.07 -0.04 7.74 7.70 2wk1A1 ALA 62 H 0.08 -0.12 -0.06 -0.55 8.40 7.76 2wk1A1 ALA 62 HA -0.15 0.09 0.33 -0.75 4.34 3.86 2wk1A1 ALA 62 HB3 0.03 0.04 -0.09 -0.04 1.41 1.36 2wk1A1 HIS 63 H 0.01 0.35 0.27 -0.55 8.41 8.50 2wk1A1 HIS 63 HA -0.09 0.19 0.15 -0.75 4.63 4.12 2wk1A1 HIS 63 HB2 0.05 -0.00 0.12 -0.04 3.26 3.38 2wk1A1 HIS 63 HB3 -0.03 -0.10 0.01 -0.04 3.20 3.04 2wk1A1 HIS 63 HD2 -0.04 0.02 -0.05 -0.04 6.97 6.85 2wk1A1 HIS 63 HE1 0.02 0.01 -0.04 -0.04 7.75 7.69 2wk1A1 THR 64 H 0.22 0.47 0.00 -0.55 8.28 8.42 2wk1A1 THR 64 HA 0.45 0.06 0.76 -0.75 4.39 4.91 2wk1A1 THR 64 HB 0.14 -0.10 -0.13 -0.04 4.32 4.18 2wk1A1 THR 64 HG23 0.11 0.05 -0.28 -0.04 1.22 1.05 2wk1A1 MET 65 H 0.28 0.11 0.13 -0.55 8.47 8.44 2wk1A1 MET 65 HA 0.18 0.27 0.94 -0.75 4.52 5.17 2wk1A1 MET 65 HB2 0.07 0.24 0.23 -0.04 2.15 2.65 2wk1A1 MET 65 HB3 -0.45 0.01 0.09 -0.04 2.03 1.64 2wk1A1 MET 65 HG2 -0.17 -0.12 0.04 -0.04 2.63 2.34 2wk1A1 MET 65 HG3 -0.02 0.03 -0.21 -0.04 2.56 2.32 2wk1A1 MET 65 HE3 -1.85 -0.01 -0.05 -0.04 2.10 0.16 2wk1A1 ILE 66 H 0.11 -0.01 -0.10 -0.55 8.25 7.71 2wk1A1 ILE 66 HA 0.05 0.22 0.29 -0.75 4.18 3.99 2wk1A1 ILE 66 HB 0.03 0.02 0.07 -0.04 1.89 1.97 2wk1A1 ILE 66 HG12 0.06 -0.11 -0.06 -0.04 1.49 1.34 2wk1A1 ILE 66 HG13 0.03 0.16 -0.32 -0.04 1.21 1.04 2wk1A1 ILE 66 HG23 0.06 -0.02 -0.00 -0.04 0.93 0.93 2wk1A1 ILE 66 HD13 0.02 0.00 -0.19 -0.04 0.88 0.67 2wk1A1 GLY 67 H 0.07 0.02 -0.33 -0.55 8.43 7.64 2wk1A1 GLY 67 HA2 0.05 0.18 0.36 -0.51 4.01 4.09 2wk1A1 GLY 67 HA3 0.03 0.11 0.36 -0.51 4.01 4.00 2wk1A1 ILE 68 H 0.02 0.34 0.22 -0.55 8.25 8.28 2wk1A1 ILE 68 HA 0.01 0.03 0.24 -0.75 4.18 3.71 2wk1A1 ILE 68 HB 0.01 0.10 0.25 -0.04 1.89 2.22 2wk1A1 ILE 68 HG12 0.03 0.01 -0.02 -0.04 1.49 1.47 2wk1A1 ILE 68 HG13 0.03 0.02 -0.01 -0.04 1.21 1.20 2wk1A1 ILE 68 HG23 0.01 0.01 -0.11 -0.04 0.93 0.79 2wk1A1 ILE 68 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.74 2wk1A1 LYS 69 H 0.01 0.57 0.14 -0.55 8.42 8.58 2wk1A1 LYS 69 HA -0.01 0.07 0.45 -0.75 4.32 4.07 2wk1A1 LYS 69 HB2 0.01 -0.03 0.15 -0.04 1.87 1.95 2wk1A1 LYS 69 HB3 0.00 0.09 -0.01 -0.04 1.79 1.84 2wk1A1 LYS 69 HG2 0.00 -0.01 0.06 -0.04 1.46 1.47 2wk1A1 LYS 69 HG3 0.00 0.11 0.12 -0.04 1.46 1.65 2wk1A1 LYS 69 HD2 0.01 -0.08 0.07 -0.04 1.69 1.65 2wk1A1 LYS 69 HD3 0.01 0.14 0.09 -0.04 1.68 1.88 2wk1A1 LYS 69 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2wk1A1 LYS 69 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.88 2wk1A1 ARG 70 H 0.00 0.24 -0.27 -0.55 8.46 7.88 2wk1A1 ARG 70 HA -0.03 0.06 0.53 -0.75 4.34 4.15 2wk1A1 ARG 70 HB2 0.01 0.35 0.03 -0.04 1.90 2.25 2wk1A1 ARG 70 HB3 0.00 -0.07 -0.05 -0.04 1.80 1.64 2wk1A1 ARG 70 HG2 0.01 -0.02 0.02 -0.04 1.67 1.63 2wk1A1 ARG 70 HG3 0.01 -0.08 -0.02 -0.04 1.67 1.54 2wk1A1 ARG 70 HD2 0.03 -0.06 0.08 -0.04 3.22 3.23 2wk1A1 ARG 70 HD3 0.04 0.02 0.15 -0.04 3.22 3.38 2wk1A1 LEU 71 H -0.01 0.51 -0.25 -0.55 8.37 8.08 2wk1A1 LEU 71 HA -0.03 0.00 0.53 -0.75 4.35 4.10 2wk1A1 LEU 71 HB2 -0.01 0.11 0.11 -0.04 1.64 1.81 2wk1A1 LEU 71 HB3 -0.03 -0.02 -0.03 -0.04 1.64 1.52 2wk1A1 LEU 71 HG 0.01 0.03 -0.10 -0.04 1.64 1.55 2wk1A1 LEU 71 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.74 2wk1A1 LEU 71 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 2wk1A1 GLU 72 H -0.03 0.69 -0.07 -0.55 8.60 8.65 2wk1A1 GLU 72 HA -0.05 0.00 0.45 -0.75 4.29 3.94 2wk1A1 GLU 72 HB2 -0.03 0.11 0.17 -0.04 2.09 2.30 2wk1A1 GLU 72 HB3 -0.04 -0.03 0.02 -0.04 1.99 1.91 2wk1A1 GLU 72 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.26 2wk1A1 GLU 72 HG3 -0.02 0.06 0.06 -0.04 2.34 2.41 2wk1A1 ASN 73 H -0.08 0.46 -0.26 -0.55 8.53 8.10 2wk1A1 ASN 73 HA -0.21 0.04 0.47 -0.75 4.76 4.30 2wk1A1 ASN 73 HB2 -0.16 0.04 0.07 -0.04 2.88 2.79 2wk1A1 ASN 73 HB3 -0.13 0.09 0.13 -0.04 2.79 2.85 2wk1A1 ASN 73 HD21 -1.53 0.00 -0.13 -0.04 7.03 5.34 2wk1A1 ASN 73 HD22 -0.68 0.03 -0.04 -0.04 7.74 7.02 2wk1A1 ILE 74 H -0.11 0.45 -0.20 -0.55 8.25 7.85 2wk1A1 ILE 74 HA -0.14 0.01 0.43 -0.75 4.18 3.71 2wk1A1 ILE 74 HB -0.07 0.16 0.15 -0.04 1.89 2.09 2wk1A1 ILE 74 HG12 -0.07 -0.04 -0.01 -0.04 1.49 1.33 2wk1A1 ILE 74 HG13 -0.07 0.17 0.07 -0.04 1.21 1.34 2wk1A1 ILE 74 HG23 -0.06 -0.00 -0.17 -0.04 0.93 0.65 2wk1A1 ILE 74 HD13 -0.03 -0.02 -0.02 -0.04 0.88 0.78 2wk1A1 ARG 75 H -0.08 0.52 -0.17 -0.55 8.46 8.17 2wk1A1 ARG 75 HA -0.05 -0.00 0.37 -0.75 4.34 3.90 2wk1A1 ARG 75 HB2 -0.05 -0.01 0.06 -0.04 1.90 1.86 2wk1A1 ARG 75 HB3 -0.05 0.12 0.12 -0.04 1.80 1.94 2wk1A1 ARG 75 HG2 -0.01 0.00 -0.23 -0.04 1.67 1.39 2wk1A1 ARG 75 HG3 0.00 -0.02 -0.01 -0.04 1.67 1.60 2wk1A1 ARG 75 HD2 -0.02 -0.02 -0.09 -0.04 3.22 3.05 2wk1A1 ARG 75 HD3 -0.02 0.01 -0.07 -0.04 3.22 3.11 2wk1A1 GLN 76 H -0.12 0.60 -0.14 -0.55 8.47 8.27 2wk1A1 GLN 76 HA -0.08 0.01 0.43 -0.75 4.36 3.96 2wk1A1 GLN 76 HB2 -0.20 0.06 0.13 -0.04 2.15 2.10 2wk1A1 GLN 76 HB3 -0.12 -0.02 -0.01 -0.04 2.02 1.82 2wk1A1 GLN 76 HG2 -0.07 0.18 0.05 -0.04 2.40 2.52 2wk1A1 GLN 76 HG3 -0.07 -0.04 -0.04 -0.04 2.39 2.20 2wk1A1 GLN 76 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.88 2wk1A1 GLN 76 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 2wk1A1 CYS 77 H -0.29 0.59 -0.14 -0.55 8.50 8.11 2wk1A1 CYS 77 HA -0.63 0.05 0.44 -0.75 4.58 3.69 2wk1A1 CYS 77 HB2 -0.31 0.04 0.12 -0.04 2.97 2.77 2wk1A1 CYS 77 HB3 -0.46 -0.02 -0.04 -0.04 2.97 2.41 2wk1A1 VAL 78 H -0.13 0.68 -0.06 -0.55 8.24 8.18 2wk1A1 VAL 78 HA -0.03 0.05 0.42 -0.75 4.13 3.81 2wk1A1 VAL 78 HB -0.04 0.05 0.08 -0.04 2.12 2.16 2wk1A1 VAL 78 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.79 2wk1A1 VAL 78 HG23 -0.04 0.01 0.00 -0.04 0.95 0.88 2wk1A1 GLU 79 H -0.07 0.69 -0.09 -0.55 8.60 8.58 2wk1A1 GLU 79 HA -0.17 0.02 0.46 -0.75 4.29 3.85 2wk1A1 GLU 79 HB2 -0.05 0.10 0.10 -0.04 2.09 2.20 2wk1A1 GLU 79 HB3 -0.08 -0.06 0.02 -0.04 1.99 1.83 2wk1A1 GLU 79 HG2 -0.07 -0.02 -0.00 -0.04 2.34 2.20 2wk1A1 GLU 79 HG3 0.00 0.11 0.08 -0.04 2.34 2.48 2wk1A1 ASP 80 H -0.06 0.48 -0.34 -0.55 8.40 7.93 2wk1A1 ASP 80 HA 0.01 -0.01 0.47 -0.75 4.63 4.35 2wk1A1 ASP 80 HB2 0.01 0.05 0.12 -0.04 2.71 2.85 2wk1A1 ASP 80 HB3 0.13 0.11 0.13 -0.04 2.70 3.03 2wk1A1 VAL 81 H 0.06 0.52 -0.08 -0.55 8.24 8.19 2wk1A1 VAL 81 HA 0.06 0.05 0.42 -0.75 4.13 3.91 2wk1A1 VAL 81 HB 0.03 0.07 0.03 -0.04 2.12 2.21 2wk1A1 VAL 81 HG13 0.18 0.09 0.02 -0.04 0.97 1.22 2wk1A1 VAL 81 HG23 0.02 -0.01 -0.02 -0.04 0.95 0.90 2wk1A1 ILE 82 H -0.04 0.48 -0.22 -0.55 8.25 7.92 2wk1A1 ILE 82 HA -0.03 0.05 0.45 -0.75 4.18 3.89 2wk1A1 ILE 82 HB -0.19 0.06 0.14 -0.04 1.89 1.86 2wk1A1 ILE 82 HG12 -0.04 -0.05 -0.02 -0.04 1.49 1.33 2wk1A1 ILE 82 HG13 -0.05 0.12 0.02 -0.04 1.21 1.26 2wk1A1 ILE 82 HG23 -0.13 -0.02 -0.14 -0.04 0.93 0.61 2wk1A1 ILE 82 HD13 -0.11 -0.04 -0.15 -0.04 0.88 0.54 2wk1A1 GLY 83 H -0.06 0.63 -0.07 -0.55 8.43 8.39 2wk1A1 GLY 83 HA2 -0.03 -0.01 0.38 -0.51 4.01 3.83 2wk1A1 GLY 83 HA3 -0.03 -0.00 0.33 -0.51 4.01 3.80 2wk1A1 ASN 84 H 0.00 0.47 -0.32 -0.55 8.53 8.14 2wk1A1 ASN 84 HA 0.00 0.10 0.80 -0.75 4.76 4.91 2wk1A1 ASN 84 HB2 0.02 0.17 0.08 -0.04 2.88 3.11 2wk1A1 ASN 84 HB3 0.01 -0.04 0.12 -0.04 2.79 2.83 2wk1A1 ASN 84 HD21 0.04 -0.11 -0.02 -0.04 7.03 6.90 2wk1A1 ASN 84 HD22 0.05 0.18 0.01 -0.04 7.74 7.94 2wk1A1 ASN 85 H -0.01 0.33 -0.43 -0.55 8.53 7.87 2wk1A1 ASN 85 HA -0.01 0.05 0.28 -0.75 4.76 4.33 2wk1A1 ASN 85 HB2 -0.00 0.08 -0.18 -0.04 2.88 2.73 2wk1A1 ASN 85 HB3 -0.00 -0.09 0.15 -0.04 2.79 2.80 2wk1A1 ASN 85 HD21 -0.00 -0.04 -0.06 -0.04 7.03 6.90 2wk1A1 ASN 85 HD22 -0.00 -0.01 -0.19 -0.04 7.74 7.49 2wk1A1 VAL 86 H -0.00 0.34 -0.14 -0.55 8.24 7.88 2wk1A1 VAL 86 HA -0.02 0.12 0.59 -0.75 4.13 4.07 2wk1A1 VAL 86 HB -0.00 -0.11 0.08 -0.04 2.12 2.04 2wk1A1 VAL 86 HG13 -0.05 0.05 -0.28 -0.04 0.97 0.65 2wk1A1 VAL 86 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.85 2wk1A1 PRO 87 HA -0.01 0.04 0.35 -0.51 4.44 4.31 2wk1A1 PRO 87 HB2 -0.02 -0.03 -0.11 -0.04 2.28 2.07 2wk1A1 PRO 87 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 2wk1A1 PRO 87 HG2 -0.03 -0.02 0.08 -0.04 2.03 2.02 2wk1A1 PRO 87 HG3 -0.02 0.01 0.10 -0.04 2.03 2.08 2wk1A1 PRO 87 HD2 -0.03 0.08 0.24 -0.04 3.68 3.93 2wk1A1 PRO 87 HD3 -0.02 0.31 0.32 -0.04 3.65 4.22 2wk1A1 GLY 88 H 0.00 0.13 0.12 -0.55 8.43 8.14 2wk1A1 GLY 88 HA2 0.01 -0.00 0.11 -0.51 4.01 3.61 2wk1A1 GLY 88 HA3 -0.01 0.13 0.49 -0.51 4.01 4.11 2wk1A1 ASP 89 H 0.05 0.62 0.39 -0.55 8.40 8.91 2wk1A1 ASP 89 HA 0.09 0.09 0.82 -0.75 4.63 4.88 2wk1A1 ASP 89 HB2 0.22 0.05 0.20 -0.04 2.71 3.13 2wk1A1 ASP 89 HB3 0.43 0.17 0.27 -0.04 2.70 3.53 2wk1A1 LEU 90 H 0.13 0.71 0.46 -0.55 8.37 9.13 2wk1A1 LEU 90 HA 0.04 0.19 1.04 -0.75 4.35 4.87 2wk1A1 LEU 90 HB2 0.04 -0.05 0.15 -0.04 1.64 1.73 2wk1A1 LEU 90 HB3 0.02 -0.04 0.07 -0.04 1.64 1.65 2wk1A1 LEU 90 HG 0.03 0.03 -0.11 -0.04 1.64 1.54 2wk1A1 LEU 90 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 2wk1A1 LEU 90 HD23 0.01 0.03 -0.15 -0.04 0.89 0.74 2wk1A1 VAL 91 H 0.02 0.56 0.35 -0.55 8.24 8.62 2wk1A1 VAL 91 HA 0.12 0.22 0.93 -0.75 4.13 4.65 2wk1A1 VAL 91 HB 0.04 0.05 -0.18 -0.04 2.12 1.99 2wk1A1 VAL 91 HG13 -0.09 0.02 -0.01 -0.04 0.97 0.85 2wk1A1 VAL 91 HG23 -0.00 -0.02 -0.18 -0.04 0.95 0.71 2wk1A1 GLU 92 H 0.05 0.55 0.31 -0.55 8.60 8.96 2wk1A1 GLU 92 HA -0.02 0.32 0.87 -0.75 4.29 4.71 2wk1A1 GLU 92 HB2 0.03 -0.01 -0.04 -0.04 2.09 2.03 2wk1A1 GLU 92 HB3 0.05 -0.09 0.05 -0.04 1.99 1.96 2wk1A1 GLU 92 HG2 0.04 0.04 -0.44 -0.04 2.34 1.94 2wk1A1 GLU 92 HG3 0.01 0.02 -0.08 -0.04 2.34 2.25 2wk1A1 THR 93 H -0.07 0.65 0.22 -0.55 8.28 8.53 2wk1A1 THR 93 HA -0.09 0.21 0.97 -0.75 4.39 4.72 2wk1A1 THR 93 HB -1.12 -0.06 0.08 -0.04 4.32 3.17 2wk1A1 THR 93 HG23 -0.38 0.03 -0.09 -0.04 1.22 0.74 2wk1A1 GLY 94 H 0.18 0.70 0.14 -0.55 8.43 8.90 2wk1A1 GLY 94 HA2 0.17 -0.15 0.47 -0.51 4.01 3.99 2wk1A1 GLY 94 HA3 0.19 0.28 0.68 -0.51 4.01 4.65 2wk1A1 VAL 95 H 0.06 0.02 0.20 -0.55 8.24 7.97 2wk1A1 VAL 95 HA 0.14 0.21 0.74 -0.75 4.13 4.47 2wk1A1 VAL 95 HB 0.16 -0.06 -0.01 -0.04 2.12 2.16 2wk1A1 VAL 95 HG13 0.09 0.01 -0.19 -0.04 0.97 0.84 2wk1A1 VAL 95 HG23 0.13 0.05 -0.22 -0.04 0.95 0.87 2wk1A1 TRP 96 H 0.19 -0.05 0.13 -0.55 7.97 7.69 2wk1A1 TRP 96 HA -0.01 0.14 0.35 -0.75 4.62 4.34 2wk1A1 TRP 96 HB2 -0.02 -0.01 -0.05 -0.04 3.23 3.11 2wk1A1 TRP 96 HB3 0.02 -0.01 0.06 -0.04 3.23 3.26 2wk1A1 TRP 96 HD1 -0.10 0.12 0.03 -0.04 7.22 7.22 2wk1A1 TRP 96 HE1 -0.25 0.56 -0.08 -0.04 10.20 10.40 2wk1A1 TRP 96 HE3 0.03 -0.18 -0.04 -0.04 7.59 7.36 2wk1A1 TRP 96 HZ2 -0.12 0.06 -0.08 -0.04 7.44 7.25 2wk1A1 TRP 96 HZ3 0.07 -0.02 -0.49 -0.04 7.13 6.65 2wk1A1 TRP 96 HH2 0.10 0.24 -0.14 -0.04 7.19 7.34 2wk1A1 ARG 97 H -0.25 0.14 0.21 -0.55 8.46 8.01 2wk1A1 ARG 97 HA -0.21 0.08 0.51 -0.75 4.34 3.97 2wk1A1 ARG 97 HB2 -0.42 0.11 0.12 -0.04 1.90 1.67 2wk1A1 ARG 97 HB3 -0.18 0.01 0.12 -0.04 1.80 1.71 2wk1A1 ARG 97 HG2 -0.64 -0.02 -0.04 -0.04 1.67 0.93 2wk1A1 ARG 97 HG3 -2.15 -0.10 -0.03 -0.04 1.67 -0.65 2wk1A1 ARG 97 HD2 -1.30 0.10 -0.09 -0.04 3.22 1.89 2wk1A1 ARG 97 HD3 -0.42 0.04 -0.14 -0.04 3.22 2.66 2wk1A1 GLY 98 H 0.14 0.45 -0.08 -0.55 8.43 8.39 2wk1A1 GLY 98 HA2 0.15 -0.06 0.21 -0.51 4.01 3.80 2wk1A1 GLY 98 HA3 0.09 0.20 0.56 -0.51 4.01 4.35 2wk1A1 GLY 99 H 0.08 0.55 0.08 -0.55 8.43 8.60 2wk1A1 GLY 99 HA2 -0.17 0.09 0.10 -0.51 4.01 3.52 2wk1A1 GLY 99 HA3 0.05 0.04 -0.04 -0.51 4.01 3.55 2wk1A1 ALA 100 H 0.05 0.12 -0.10 -0.55 8.40 7.92 2wk1A1 ALA 100 HA -0.02 0.10 0.50 -0.75 4.34 4.16 2wk1A1 ALA 100 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 2wk1A1 CYS 101 H 0.01 0.13 -0.23 -0.55 8.50 7.86 2wk1A1 CYS 101 HA 0.03 0.07 0.44 -0.75 4.58 4.37 2wk1A1 CYS 101 HB2 0.19 0.13 0.06 -0.04 2.97 3.31 2wk1A1 CYS 101 HB3 0.26 0.05 -0.06 -0.04 2.97 3.18 2wk1A1 ILE 102 H -0.33 0.49 -0.12 -0.55 8.25 7.75 2wk1A1 ILE 102 HA -0.56 0.07 0.46 -0.75 4.18 3.39 2wk1A1 ILE 102 HB -0.56 0.03 0.04 -0.04 1.89 1.36 2wk1A1 ILE 102 HG12 -1.69 -0.02 -0.09 -0.04 1.49 -0.35 2wk1A1 ILE 102 HG13 -1.29 0.07 -0.07 -0.04 1.21 -0.13 2wk1A1 ILE 102 HG23 -0.94 0.01 -0.16 -0.04 0.93 -0.20 2wk1A1 ILE 102 HD13 -0.55 -0.01 -0.28 -0.04 0.88 -0.00 2wk1A1 LEU 103 H -0.19 0.52 -0.19 -0.55 8.37 7.95 2wk1A1 LEU 103 HA -0.17 0.03 0.45 -0.75 4.35 3.91 2wk1A1 LEU 103 HB2 -0.12 -0.01 0.07 -0.04 1.64 1.54 2wk1A1 LEU 103 HB3 -0.08 0.12 0.12 -0.04 1.64 1.76 2wk1A1 LEU 103 HG -0.06 0.01 -0.30 -0.04 1.64 1.24 2wk1A1 LEU 103 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.73 2wk1A1 LEU 103 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 2wk1A1 MET 104 H -0.05 0.44 -0.20 -0.55 8.47 8.12 2wk1A1 MET 104 HA -0.02 0.00 0.36 -0.75 4.52 4.12 2wk1A1 MET 104 HB2 0.01 0.12 0.12 -0.04 2.15 2.37 2wk1A1 MET 104 HB3 0.01 -0.01 -0.04 -0.04 2.03 1.95 2wk1A1 MET 104 HG2 -0.02 -0.02 -0.03 -0.04 2.63 2.52 2wk1A1 MET 104 HG3 -0.02 0.21 0.04 -0.04 2.56 2.75 2wk1A1 MET 104 HE3 -0.02 0.01 -0.16 -0.04 2.10 1.90 2wk1A1 ARG 105 H 0.02 0.53 -0.18 -0.55 8.46 8.28 2wk1A1 ARG 105 HA 0.03 0.04 0.48 -0.75 4.34 4.15 2wk1A1 ARG 105 HB2 0.16 -0.02 0.10 -0.04 1.90 2.11 2wk1A1 ARG 105 HB3 0.13 0.07 0.14 -0.04 1.80 2.10 2wk1A1 ARG 105 HG2 0.16 0.17 0.04 -0.04 1.67 2.00 2wk1A1 ARG 105 HG3 0.09 -0.03 -0.17 -0.04 1.67 1.52 2wk1A1 ARG 105 HD2 0.02 -0.02 0.08 -0.04 3.22 3.26 2wk1A1 ARG 105 HD3 -0.01 0.02 -0.12 -0.04 3.22 3.07 2wk1A1 GLY 106 H -0.03 0.59 -0.14 -0.55 8.43 8.30 2wk1A1 GLY 106 HA2 0.16 0.03 0.45 -0.51 4.01 4.13 2wk1A1 GLY 106 HA3 0.00 0.03 0.30 -0.51 4.01 3.83 2wk1A1 ILE 107 H 0.02 0.61 -0.16 -0.55 8.25 8.18 2wk1A1 ILE 107 HA 0.12 -0.02 0.44 -0.75 4.18 3.96 2wk1A1 ILE 107 HB 0.04 0.13 0.10 -0.04 1.89 2.12 2wk1A1 ILE 107 HG12 0.02 -0.06 -0.01 -0.04 1.49 1.40 2wk1A1 ILE 107 HG13 -0.02 0.12 0.01 -0.04 1.21 1.29 2wk1A1 ILE 107 HG23 0.12 -0.02 -0.15 -0.04 0.93 0.84 2wk1A1 ILE 107 HD13 -0.03 -0.03 -0.16 -0.04 0.88 0.62 2wk1A1 LEU 108 H 0.06 0.47 -0.16 -0.55 8.37 8.19 2wk1A1 LEU 108 HA 0.08 0.00 0.40 -0.75 4.35 4.08 2wk1A1 LEU 108 HB2 0.04 0.15 0.16 -0.04 1.64 1.94 2wk1A1 LEU 108 HB3 0.03 0.09 0.06 -0.04 1.64 1.78 2wk1A1 LEU 108 HG 0.02 0.18 0.06 -0.04 1.64 1.86 2wk1A1 LEU 108 HD13 -0.00 -0.01 -0.14 -0.04 0.93 0.74 2wk1A1 LEU 108 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.77 2wk1A1 ARG 109 H 0.08 0.51 -0.18 -0.55 8.46 8.32 2wk1A1 ARG 109 HA 0.03 0.01 0.44 -0.75 4.34 4.06 2wk1A1 ARG 109 HB2 0.06 0.04 0.11 -0.04 1.90 2.08 2wk1A1 ARG 109 HB3 0.13 0.09 0.18 -0.04 1.80 2.16 2wk1A1 ARG 109 HG2 -0.04 -0.00 -0.03 -0.04 1.67 1.56 2wk1A1 ARG 109 HG3 -0.05 -0.05 -0.06 -0.04 1.67 1.46 2wk1A1 ARG 109 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.17 2wk1A1 ARG 109 HD3 0.02 0.04 0.01 -0.04 3.22 3.25 2wk1A1 ALA 110 H 0.13 0.58 -0.13 -0.55 8.40 8.43 2wk1A1 ALA 110 HA -0.07 -0.02 0.38 -0.75 4.34 3.88 2wk1A1 ALA 110 HB3 0.05 -0.01 0.14 -0.04 1.41 1.54 2wk1A1 HIS 111 H 0.11 0.40 -0.41 -0.55 8.41 7.96 2wk1A1 HIS 111 HA 0.01 0.10 0.78 -0.75 4.63 4.77 2wk1A1 HIS 111 HB2 0.02 0.08 0.06 -0.04 3.26 3.38 2wk1A1 HIS 111 HB3 0.01 -0.03 0.12 -0.04 3.20 3.26 2wk1A1 HIS 111 HD2 0.02 0.20 -0.01 -0.04 6.97 7.15 2wk1A1 HIS 111 HE1 0.01 -0.05 -0.04 -0.04 7.75 7.63 2wk1A1 ASP 112 H 0.03 0.43 -0.38 -0.55 8.40 7.92 2wk1A1 ASP 112 HA 0.01 0.05 0.29 -0.75 4.63 4.23 2wk1A1 ASP 112 HB2 -0.00 -0.00 -0.05 -0.04 2.71 2.61 2wk1A1 ASP 112 HB3 0.02 0.06 0.08 -0.04 2.70 2.82 2wk1A1 VAL 113 H 0.06 0.60 -0.08 -0.55 8.24 8.27 2wk1A1 VAL 113 HA 0.02 0.10 0.73 -0.75 4.13 4.22 2wk1A1 VAL 113 HB 0.04 -0.02 0.14 -0.04 2.12 2.24 2wk1A1 VAL 113 HG13 0.01 -0.03 -0.14 -0.04 0.97 0.77 2wk1A1 VAL 113 HG23 0.05 0.02 -0.09 -0.04 0.95 0.89 2wk1A1 ARG 114 H 0.01 0.16 0.19 -0.55 8.46 8.26 2wk1A1 ARG 114 HA -0.01 0.20 0.70 -0.75 4.34 4.49 2wk1A1 ARG 114 HB2 -0.00 0.01 0.04 -0.04 1.90 1.91 2wk1A1 ARG 114 HB3 -0.01 -0.03 0.09 -0.04 1.80 1.82 2wk1A1 ARG 114 HG2 -0.00 -0.00 -0.16 -0.04 1.67 1.47 2wk1A1 ARG 114 HG3 0.00 0.11 -0.34 -0.04 1.67 1.41 2wk1A1 ARG 114 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.16 2wk1A1 ARG 114 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 2wk1A1 ASP 115 H 0.00 0.06 -0.05 -0.55 8.40 7.87 2wk1A1 ASP 115 HA -0.01 0.23 0.81 -0.75 4.63 4.90 2wk1A1 ASP 115 HB2 0.00 0.02 0.16 -0.04 2.71 2.84 2wk1A1 ASP 115 HB3 0.00 -0.02 -0.04 -0.04 2.70 2.61 2wk1A1 ARG 116 H -0.01 0.20 -0.19 -0.55 8.46 7.91 2wk1A1 ARG 116 HA 0.02 0.14 0.71 -0.75 4.34 4.45 2wk1A1 ARG 116 HB2 0.00 -0.04 -0.04 -0.04 1.90 1.79 2wk1A1 ARG 116 HB3 0.02 0.03 0.07 -0.04 1.80 1.88 2wk1A1 ARG 116 HG2 0.02 0.11 -0.04 -0.04 1.67 1.71 2wk1A1 ARG 116 HG3 0.01 -0.19 -0.38 -0.04 1.67 1.08 2wk1A1 ARG 116 HD2 0.01 -0.09 -0.07 -0.04 3.22 3.02 2wk1A1 ARG 116 HD3 0.01 0.14 -0.00 -0.04 3.22 3.32 2wk1A1 THR 117 H 0.02 0.12 0.18 -0.55 8.28 8.05 2wk1A1 THR 117 HA -0.18 0.31 0.94 -0.75 4.39 4.71 2wk1A1 THR 117 HB -0.15 -0.08 0.06 -0.04 4.32 4.11 2wk1A1 THR 117 HG23 -1.05 -0.01 -0.32 -0.04 1.22 -0.20 2wk1A1 VAL 118 H -0.23 0.77 0.36 -0.55 8.24 8.59 2wk1A1 VAL 118 HA -0.02 0.20 0.96 -0.75 4.13 4.51 2wk1A1 VAL 118 HB -0.12 0.01 0.24 -0.04 2.12 2.21 2wk1A1 VAL 118 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.80 2wk1A1 VAL 118 HG23 -0.01 0.00 -0.14 -0.04 0.95 0.76 2wk1A1 TRP 119 H 0.21 0.74 0.36 -0.55 7.97 8.73 2wk1A1 TRP 119 HA -0.14 0.28 0.87 -0.75 4.62 4.88 2wk1A1 TRP 119 HB2 -0.07 -0.03 0.17 -0.04 3.23 3.26 2wk1A1 TRP 119 HB3 -0.06 -0.03 -0.09 -0.04 3.23 3.00 2wk1A1 TRP 119 HD1 -0.06 0.16 -0.07 -0.04 7.22 7.22 2wk1A1 TRP 119 HE1 -0.04 -0.03 -0.04 -0.04 10.20 10.05 2wk1A1 TRP 119 HE3 -0.03 -0.04 -0.30 -0.04 7.59 7.18 2wk1A1 TRP 119 HZ2 -0.03 0.05 -0.05 -0.04 7.44 7.37 2wk1A1 TRP 119 HZ3 -0.00 0.03 -0.14 -0.04 7.13 6.98 2wk1A1 TRP 119 HH2 -0.01 0.05 -0.07 -0.04 7.19 7.11 2wk1A1 VAL 120 H -0.06 0.70 0.34 -0.55 8.24 8.67 2wk1A1 VAL 120 HA 0.05 0.07 0.82 -0.75 4.13 4.32 2wk1A1 VAL 120 HB -0.56 -0.01 0.17 -0.04 2.12 1.68 2wk1A1 VAL 120 HG13 0.28 -0.03 -0.11 -0.04 0.97 1.06 2wk1A1 VAL 120 HG23 -0.38 0.04 -0.16 -0.04 0.95 0.41 2wk1A1 ALA 121 H 0.09 0.61 0.28 -0.55 8.40 8.83 2wk1A1 ALA 121 HA 0.18 0.28 0.98 -0.75 4.34 5.02 2wk1A1 ALA 121 HB3 0.07 0.01 0.07 -0.04 1.41 1.52 2wk1A1 ASP 122 H -0.03 0.69 0.34 -0.55 8.40 8.85 2wk1A1 ASP 122 HA -0.09 0.01 0.67 -0.75 4.63 4.47 2wk1A1 ASP 122 HB2 -0.45 0.07 -0.30 -0.04 2.71 1.98 2wk1A1 ASP 122 HB3 -1.87 0.07 -0.07 -0.04 2.70 0.79 2wk1A1 SER 123 H -0.41 0.12 0.20 -0.55 8.46 7.83 2wk1A1 SER 123 HA -0.56 0.07 0.60 -0.75 4.49 3.84 2wk1A1 SER 123 HB2 -1.59 0.06 -0.02 -0.04 3.95 2.36 2wk1A1 SER 123 HB3 -0.90 0.01 0.06 -0.04 3.93 3.06 2wk1A1 PHE 124 H -0.54 0.00 -0.14 -0.55 8.34 7.11 2wk1A1 PHE 124 HA -0.02 0.22 0.32 -0.75 4.62 4.38 2wk1A1 PHE 124 HB2 -0.09 0.19 0.13 -0.04 3.15 3.33 2wk1A1 PHE 124 HB3 -0.05 -0.18 0.27 -0.04 3.06 3.06 2wk1A1 PHE 124 HD2 -0.00 0.16 -0.18 -0.04 7.28 7.21 2wk1A1 PHE 124 HE2 0.17 0.05 -0.14 -0.04 7.38 7.41 2wk1A1 PHE 124 HZ 0.35 0.09 -0.13 -0.04 7.32 7.58 2wk1A1 GLN 125 H -0.16 -0.09 -0.31 -0.55 8.47 7.36 2wk1A1 GLN 125 HA 0.03 0.19 0.62 -0.75 4.36 4.44 2wk1A1 GLN 125 HB2 -0.27 -0.04 -0.14 -0.04 2.15 1.66 2wk1A1 GLN 125 HB3 0.07 0.01 0.06 -0.04 2.02 2.12 2wk1A1 GLN 125 HG2 -0.02 0.07 -0.18 -0.04 2.40 2.23 2wk1A1 GLN 125 HG3 -0.18 0.24 -0.37 -0.04 2.39 2.04 2wk1A1 GLN 125 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 2wk1A1 GLN 125 HE22 -0.03 0.02 -0.04 -0.04 7.69 7.60 2wk1A1 GLY 126 H 0.00 -0.07 0.04 -0.55 8.43 7.85 2wk1A1 GLY 126 HA2 0.07 0.12 0.09 -0.51 4.01 3.78 2wk1A1 GLY 126 HA3 0.10 0.18 0.51 -0.51 4.01 4.29 2wk1A1 ILE 127 H 0.11 0.12 0.05 -0.55 8.25 7.98 2wk1A1 ILE 127 HA 0.16 0.05 0.49 -0.75 4.18 4.13 2wk1A1 ILE 127 HB 0.11 0.02 -0.09 -0.04 1.89 1.89 2wk1A1 ILE 127 HG12 0.08 0.03 -0.04 -0.04 1.49 1.51 2wk1A1 ILE 127 HG13 0.05 -0.06 -0.03 -0.04 1.21 1.13 2wk1A1 ILE 127 HG23 0.10 0.03 -0.13 -0.04 0.93 0.89 2wk1A1 ILE 127 HD13 0.06 0.03 -0.09 -0.04 0.88 0.83 2wk1A1 PRO 128 HA -0.35 0.14 0.45 -0.51 4.44 4.17 2wk1A1 PRO 128 HB2 -0.48 0.08 -0.17 -0.04 2.28 1.67 2wk1A1 PRO 128 HB3 -1.30 0.04 0.07 -0.04 2.02 0.78 2wk1A1 PRO 128 HG2 -0.07 -0.06 0.04 -0.04 2.03 1.90 2wk1A1 PRO 128 HG3 -0.10 -0.01 0.07 -0.04 2.03 1.94 2wk1A1 PRO 128 HD2 0.09 0.04 0.24 -0.04 3.68 4.01 2wk1A1 PRO 128 HD3 0.29 0.15 0.22 -0.04 3.65 4.26 2wk1A1 ASP 129 H -0.26 0.22 0.12 -0.55 8.40 7.93 2wk1A1 ASP 129 HA -0.45 0.02 0.75 -0.75 4.63 4.19 2wk1A1 ASP 129 HB2 -0.40 0.09 0.12 -0.04 2.71 2.47 2wk1A1 ASP 129 HB3 -0.27 0.04 0.20 -0.04 2.70 2.63 2wk1A1 VAL 130 H -0.09 0.16 0.07 -0.55 8.24 7.83 2wk1A1 VAL 130 HA -0.12 0.09 0.20 -0.75 4.13 3.54 2wk1A1 VAL 130 HB 0.00 -0.05 0.10 -0.04 2.12 2.13 2wk1A1 VAL 130 HG13 0.02 0.00 -0.00 -0.04 0.97 0.95 2wk1A1 VAL 130 HG23 0.03 0.04 -0.13 -0.04 0.95 0.85 2wk1A1 GLY 131 H -0.13 -0.02 -0.28 -0.55 8.43 7.46 2wk1A1 GLY 131 HA2 -0.08 0.07 0.25 -0.51 4.01 3.74 2wk1A1 GLY 131 HA3 -0.08 0.11 0.29 -0.51 4.01 3.82 2wk1A1 GLU 132 H -0.04 0.17 0.15 -0.55 8.60 8.33 2wk1A1 GLU 132 HA -0.02 0.10 0.30 -0.75 4.29 3.91 2wk1A1 GLU 132 HB2 -0.02 0.06 0.10 -0.04 2.09 2.18 2wk1A1 GLU 132 HB3 -0.02 -0.01 0.12 -0.04 1.99 2.04 2wk1A1 GLU 132 HG2 -0.03 -0.09 0.10 -0.04 2.34 2.28 2wk1A1 GLU 132 HG3 -0.02 0.07 -0.16 -0.04 2.34 2.18 2wk1A1 ASP 133 H -0.03 0.04 -0.21 -0.55 8.40 7.66 2wk1A1 ASP 133 HA -0.02 0.21 0.75 -0.75 4.63 4.82 2wk1A1 ASP 133 HB2 -0.02 0.01 0.03 -0.04 2.71 2.68 2wk1A1 ASP 133 HB3 -0.01 0.01 0.13 -0.04 2.70 2.79 2wk1A1 GLY 134 H -0.02 0.34 -0.46 -0.55 8.43 7.75 2wk1A1 GLY 134 HA2 0.03 -0.01 0.44 -0.51 4.01 3.97 2wk1A1 GLY 134 HA3 0.02 -0.06 0.20 -0.51 4.01 3.66 2wk1A1 TYR 135 H 0.16 0.01 0.15 -0.55 8.29 8.06 2wk1A1 TYR 135 HA -0.14 0.18 0.57 -0.75 4.56 4.41 2wk1A1 TYR 135 HB2 -0.11 0.12 0.17 -0.04 3.06 3.20 2wk1A1 TYR 135 HB3 -0.04 -0.22 0.17 -0.04 2.98 2.85 2wk1A1 TYR 135 HD2 -0.31 -0.05 0.05 -0.04 7.15 6.80 2wk1A1 TYR 135 HE2 -0.31 0.08 0.04 -0.04 6.85 6.61 2wk1A1 ALA 136 H -0.56 0.22 0.19 -0.55 8.40 7.70 2wk1A1 ALA 136 HA -0.16 0.17 0.28 -0.75 4.34 3.87 2wk1A1 ALA 136 HB3 -0.30 0.04 0.12 -0.04 1.41 1.23 2wk1A1 GLY 137 H -0.83 0.08 -0.16 -0.55 8.43 6.97 2wk1A1 GLY 137 HA2 -0.07 0.16 0.37 -0.51 4.01 3.96 2wk1A1 GLY 137 HA3 0.03 0.02 0.29 -0.51 4.01 3.83 2wk1A1 ASP 138 H 0.19 0.14 -0.30 -0.55 8.40 7.88 2wk1A1 ASP 138 HA 0.13 0.06 0.55 -0.75 4.63 4.63 2wk1A1 ASP 138 HB2 0.16 0.18 0.16 -0.04 2.71 3.18 2wk1A1 ASP 138 HB3 0.12 0.01 0.06 -0.04 2.70 2.85 2wk1A1 ARG 139 H 0.02 0.57 -0.12 -0.55 8.46 8.38 2wk1A1 ARG 139 HA 0.05 -0.08 0.38 -0.75 4.34 3.94 2wk1A1 ARG 139 HB2 -0.03 0.12 0.08 -0.04 1.90 2.03 2wk1A1 ARG 139 HB3 -0.00 0.00 -0.04 -0.04 1.80 1.71 2wk1A1 ARG 139 HG2 0.00 -0.05 -0.08 -0.04 1.67 1.50 2wk1A1 ARG 139 HG3 -0.01 0.06 -0.31 -0.04 1.67 1.37 2wk1A1 ARG 139 HD2 -0.02 -0.09 -0.05 -0.04 3.22 3.02 2wk1A1 ARG 139 HD3 -0.03 0.15 -0.19 -0.04 3.22 3.11 2wk1A1 LYS 140 H -0.01 0.46 -0.17 -0.55 8.42 8.14 2wk1A1 LYS 140 HA -0.00 0.06 0.35 -0.75 4.32 3.97 2wk1A1 LYS 140 HB2 -0.03 0.04 0.11 -0.04 1.87 1.94 2wk1A1 LYS 140 HB3 -0.01 0.03 0.06 -0.04 1.79 1.83 2wk1A1 LYS 140 HG2 -0.01 0.03 -0.01 -0.04 1.46 1.43 2wk1A1 LYS 140 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.44 2wk1A1 LYS 140 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.57 2wk1A1 LYS 140 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 2wk1A1 LYS 140 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 2wk1A1 LYS 140 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 2wk1A1 MET 141 H 0.04 0.20 -0.33 -0.55 8.47 7.84 2wk1A1 MET 141 HA 0.02 0.12 0.52 -0.75 4.52 4.42 2wk1A1 MET 141 HB2 0.06 -0.01 0.20 -0.04 2.15 2.36 2wk1A1 MET 141 HB3 0.04 -0.06 0.05 -0.04 2.03 2.02 2wk1A1 MET 141 HG2 0.03 0.04 0.07 -0.04 2.63 2.73 2wk1A1 MET 141 HG3 0.05 0.22 0.15 -0.04 2.56 2.94 2wk1A1 MET 141 HE3 0.11 -0.01 0.10 -0.04 2.10 2.25 2wk1A1 ALA 142 H 0.06 0.34 -0.12 -0.55 8.40 8.13 2wk1A1 ALA 142 HA 0.10 -0.08 0.36 -0.75 4.34 3.97 2wk1A1 ALA 142 HB3 -0.07 0.06 0.04 -0.04 1.41 1.41 2wk1A1 LEU 143 H 0.06 0.10 -0.08 -0.55 8.37 7.90 2wk1A1 LEU 143 HA -0.01 0.22 0.21 -0.75 4.35 4.02 2wk1A1 LEU 143 HB2 0.08 -0.06 0.02 -0.04 1.64 1.64 2wk1A1 LEU 143 HB3 0.06 -0.01 0.03 -0.04 1.64 1.68 2wk1A1 LEU 143 HG 0.06 -0.05 -0.03 -0.04 1.64 1.57 2wk1A1 LEU 143 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.95 2wk1A1 LEU 143 HD23 0.05 0.07 -0.03 -0.04 0.89 0.94 2wk1A1 HIS 144 H 0.12 0.06 -0.26 -0.55 8.41 7.78 2wk1A1 HIS 144 HA 0.05 0.06 0.49 -0.75 4.63 4.47 2wk1A1 HIS 144 HB2 0.03 0.06 -0.04 -0.04 3.26 3.28 2wk1A1 HIS 144 HB3 0.01 0.11 -0.34 -0.04 3.20 2.94 2wk1A1 HIS 144 HD2 0.02 0.05 -0.19 -0.04 6.97 6.80 2wk1A1 HIS 144 HE1 0.00 0.05 0.06 -0.04 7.75 7.82 2wk1A1 ARG 145 H -0.54 0.51 -0.29 -0.55 8.46 7.59 2wk1A1 ARG 145 HA -0.06 0.05 0.51 -0.75 4.34 4.10 2wk1A1 ARG 145 HB2 -0.14 0.20 0.16 -0.04 1.90 2.07 2wk1A1 ARG 145 HB3 -0.05 -0.02 0.12 -0.04 1.80 1.81 2wk1A1 ARG 145 HG2 -0.08 -0.04 0.06 -0.04 1.67 1.57 2wk1A1 ARG 145 HG3 -0.51 -0.07 0.08 -0.04 1.67 1.13 2wk1A1 ARG 145 HD2 -0.10 0.11 0.09 -0.04 3.22 3.28 2wk1A1 ARG 145 HD3 -0.04 -0.01 0.05 -0.04 3.22 3.18 2wk1A1 ARG 146 H -0.02 0.50 -0.39 -0.55 8.46 8.00 2wk1A1 ARG 146 HA 0.06 0.14 0.54 -0.75 4.34 4.33 2wk1A1 ARG 146 HB2 0.05 0.15 0.14 -0.04 1.90 2.19 2wk1A1 ARG 146 HB3 0.06 -0.07 0.17 -0.04 1.80 1.92 2wk1A1 ARG 146 HG2 0.22 0.04 0.00 -0.04 1.67 1.90 2wk1A1 ARG 146 HG3 0.07 0.01 0.03 -0.04 1.67 1.73 2wk1A1 ARG 146 HD2 0.18 -0.05 0.05 -0.04 3.22 3.36 2wk1A1 ARG 146 HD3 0.55 -0.02 0.03 -0.04 3.22 3.75 2wk1A1 ASN 147 H 0.03 0.52 -0.45 -0.55 8.53 8.09 2wk1A1 ASN 147 HA 0.01 -0.16 0.36 -0.75 4.76 4.21 2wk1A1 ASN 147 HB2 0.08 0.18 0.13 -0.04 2.88 3.22 2wk1A1 ASN 147 HB3 0.08 0.02 0.05 -0.04 2.79 2.90 2wk1A1 ASN 147 HD21 0.18 0.42 0.09 -0.04 7.03 7.68 2wk1A1 ASN 147 HD22 0.15 0.01 0.08 -0.04 7.74 7.94 2wk1A1 SER 148 H 0.02 0.21 -0.32 -0.55 8.46 7.83 2wk1A1 SER 148 HA 0.04 0.07 0.43 -0.75 4.49 4.27 2wk1A1 SER 148 HB2 0.05 0.02 0.04 -0.04 3.95 4.02 2wk1A1 SER 148 HB3 0.05 0.01 0.09 -0.04 3.93 4.03 2wk1A1 VAL 149 H -0.11 0.27 -0.21 -0.55 8.24 7.65 2wk1A1 VAL 149 HA -0.06 0.21 0.84 -0.75 4.13 4.36 2wk1A1 VAL 149 HB -0.76 0.05 0.11 -0.04 2.12 1.48 2wk1A1 VAL 149 HG13 -0.66 -0.01 -0.13 -0.04 0.97 0.13 2wk1A1 VAL 149 HG23 -0.32 -0.01 -0.03 -0.04 0.95 0.55 2wk1A1 LEU 150 H -0.14 0.35 0.09 -0.55 8.37 8.12 2wk1A1 LEU 150 HA 0.04 0.11 0.24 -0.75 4.35 3.98 2wk1A1 LEU 150 HB2 -0.06 -0.05 -0.07 -0.04 1.64 1.42 2wk1A1 LEU 150 HB3 -0.05 -0.14 0.03 -0.04 1.64 1.44 2wk1A1 LEU 150 HG -0.46 0.16 -0.00 -0.04 1.64 1.30 2wk1A1 LEU 150 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 2wk1A1 LEU 150 HD23 -0.81 0.01 -0.09 -0.04 0.89 -0.04 2wk1A1 ALA 151 H 0.05 0.61 -0.15 -0.55 8.40 8.37 2wk1A1 ALA 151 HA 0.08 -0.23 0.50 -0.75 4.34 3.93 2wk1A1 ALA 151 HB3 0.06 0.06 -0.17 -0.04 1.41 1.32 2wk1A1 VAL 152 H 0.09 0.05 0.01 -0.55 8.24 7.85 2wk1A1 VAL 152 HA 0.01 0.19 0.78 -0.75 4.13 4.36 2wk1A1 VAL 152 HB 0.02 -0.00 -0.10 -0.04 2.12 2.00 2wk1A1 VAL 152 HG13 -0.07 0.02 -0.15 -0.04 0.97 0.73 2wk1A1 VAL 152 HG23 -0.30 0.02 -0.40 -0.04 0.95 0.23 2wk1A1 SER 153 H 0.02 0.15 0.10 -0.55 8.46 8.19 2wk1A1 SER 153 HA 0.08 0.30 0.42 -0.75 4.49 4.54 2wk1A1 SER 153 HB2 -0.04 -0.02 0.17 -0.04 3.95 4.02 2wk1A1 SER 153 HB3 -0.00 0.14 0.14 -0.04 3.93 4.17 2wk1A1 GLU 154 H -0.20 0.23 0.23 -0.55 8.60 8.32 2wk1A1 GLU 154 HA -0.67 0.11 0.51 -0.75 4.29 3.49 2wk1A1 GLU 154 HB2 -1.15 0.05 0.14 -0.04 2.09 1.09 2wk1A1 GLU 154 HB3 -0.48 0.02 0.10 -0.04 1.99 1.58 2wk1A1 GLU 154 HG2 -0.78 -0.01 -0.07 -0.04 2.34 1.44 2wk1A1 GLU 154 HG3 -1.20 -0.00 0.05 -0.04 2.34 1.15 2wk1A1 GLU 155 H -0.17 0.09 -0.12 -0.55 8.60 7.86 2wk1A1 GLU 155 HA -0.17 0.12 0.44 -0.75 4.29 3.92 2wk1A1 GLU 155 HB2 -0.11 -0.01 0.10 -0.04 2.09 2.03 2wk1A1 GLU 155 HB3 -0.07 0.02 -0.01 -0.04 1.99 1.89 2wk1A1 GLU 155 HG2 -0.11 0.02 0.06 -0.04 2.34 2.26 2wk1A1 GLU 155 HG3 -0.08 0.04 0.01 -0.04 2.34 2.27 2wk1A1 GLU 156 H -0.06 0.04 -0.30 -0.55 8.60 7.74 2wk1A1 GLU 156 HA -0.02 0.08 0.49 -0.75 4.29 4.08 2wk1A1 GLU 156 HB2 -0.03 -0.05 0.09 -0.04 2.09 2.07 2wk1A1 GLU 156 HB3 -0.02 0.09 0.07 -0.04 1.99 2.10 2wk1A1 GLU 156 HG2 -0.04 0.06 -0.16 -0.04 2.34 2.16 2wk1A1 GLU 156 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.32 2wk1A1 VAL 157 H 0.01 0.42 -0.16 -0.55 8.24 7.97 2wk1A1 VAL 157 HA 0.12 0.19 0.41 -0.75 4.13 4.10 2wk1A1 VAL 157 HB 0.19 -0.00 0.09 -0.04 2.12 2.36 2wk1A1 VAL 157 HG13 0.53 -0.01 -0.18 -0.04 0.97 1.27 2wk1A1 VAL 157 HG23 0.28 0.02 -0.13 -0.04 0.95 1.08 2wk1A1 ARG 158 H -0.08 0.67 -0.08 -0.55 8.46 8.42 2wk1A1 ARG 158 HA 0.13 0.01 0.48 -0.75 4.34 4.20 2wk1A1 ARG 158 HB2 -0.17 0.07 0.15 -0.04 1.90 1.90 2wk1A1 ARG 158 HB3 -0.13 -0.02 -0.03 -0.04 1.80 1.58 2wk1A1 ARG 158 HG2 -0.58 -0.01 0.00 -0.04 1.67 1.05 2wk1A1 ARG 158 HG3 -0.70 0.03 0.04 -0.04 1.67 1.01 2wk1A1 ARG 158 HD2 -0.41 -0.06 -0.12 -0.04 3.22 2.58 2wk1A1 ARG 158 HD3 -0.32 0.01 -0.04 -0.04 3.22 2.83 2wk1A1 ARG 159 H -0.01 0.59 -0.17 -0.55 8.46 8.32 2wk1A1 ARG 159 HA 0.01 -0.00 0.51 -0.75 4.34 4.11 2wk1A1 ARG 159 HB2 -0.02 0.02 0.13 -0.04 1.90 1.98 2wk1A1 ARG 159 HB3 -0.00 0.12 0.15 -0.04 1.80 2.03 2wk1A1 ASN 160 H 0.05 0.55 -0.18 -0.55 8.53 8.40 2wk1A1 ASN 160 HA -0.05 0.00 0.44 -0.75 4.76 4.40 2wk1A1 ASN 160 HB2 -0.02 0.16 0.24 -0.04 2.88 3.22 2wk1A1 ASN 160 HB3 -0.31 -0.10 0.03 -0.04 2.79 2.37 2wk1A1 ASN 160 HD21 0.03 -0.10 -0.01 -0.04 7.03 6.91 2wk1A1 ASN 160 HD22 -0.01 0.45 0.15 -0.04 7.74 8.29 2wk1A1 PHE 161 H 0.30 0.56 -0.10 -0.55 8.34 8.55 2wk1A1 PHE 161 HA 0.04 0.01 0.37 -0.75 4.62 4.28 2wk1A1 PHE 161 HB2 0.08 0.14 0.13 -0.04 3.15 3.46 2wk1A1 PHE 161 HB3 0.05 -0.09 -0.28 -0.04 3.06 2.70 2wk1A1 PHE 161 HD2 0.06 0.19 -0.13 -0.04 7.28 7.35 2wk1A1 PHE 161 HE2 -0.01 -0.01 -0.11 -0.04 7.38 7.21 2wk1A1 PHE 161 HZ -0.10 -0.09 -0.28 -0.04 7.32 6.81 2wk1A1 ARG 162 H 0.15 0.61 -0.18 -0.55 8.46 8.49 2wk1A1 ARG 162 HA 0.09 -0.12 0.48 -0.75 4.34 4.04 2wk1A1 ARG 162 HB2 0.05 0.04 0.15 -0.04 1.90 2.09 2wk1A1 ARG 162 HB3 0.03 0.13 0.17 -0.04 1.80 2.10 2wk1A1 ARG 162 HG2 0.01 0.01 -0.06 -0.04 1.67 1.59 2wk1A1 ARG 162 HG3 0.03 -0.05 0.12 -0.04 1.67 1.73 2wk1A1 ARG 162 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 2wk1A1 ARG 162 HD3 0.00 0.00 0.02 -0.04 3.22 3.21 2wk1A1 ASN 163 H 0.04 0.52 -0.24 -0.55 8.53 8.31 2wk1A1 ASN 163 HA -0.05 0.00 0.35 -0.75 4.76 4.31 2wk1A1 ASN 163 HB2 -0.09 0.19 0.13 -0.04 2.88 3.06 2wk1A1 ASN 163 HB3 -0.20 -0.07 0.01 -0.04 2.79 2.49 2wk1A1 ASN 163 HD21 0.00 -0.06 -0.07 -0.04 7.03 6.87 2wk1A1 ASN 163 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 2wk1A1 TYR 164 H 0.19 0.34 -0.38 -0.55 8.29 7.89 2wk1A1 TYR 164 HA 0.01 0.13 0.76 -0.75 4.56 4.69 2wk1A1 TYR 164 HB2 -0.05 0.06 0.04 -0.04 3.06 3.06 2wk1A1 TYR 164 HB3 0.01 -0.03 0.07 -0.04 2.98 2.99 2wk1A1 TYR 164 HD2 -0.12 0.21 0.01 -0.04 7.15 7.21 2wk1A1 TYR 164 HE2 -0.34 -0.04 -0.06 -0.04 6.85 6.38 2wk1A1 ASP 165 H 0.08 0.51 -0.37 -0.55 8.40 8.07 2wk1A1 ASP 165 HA 0.06 0.04 0.36 -0.75 4.63 4.34 2wk1A1 ASP 165 HB2 0.03 0.00 -0.11 -0.04 2.71 2.58 2wk1A1 ASP 165 HB3 0.05 0.05 0.14 -0.04 2.70 2.90 2wk1A1 LEU 166 H 0.17 0.51 -0.10 -0.55 8.37 8.40 2wk1A1 LEU 166 HA 0.11 0.23 0.79 -0.75 4.35 4.72 2wk1A1 LEU 166 HB2 0.17 0.00 -0.04 -0.04 1.64 1.72 2wk1A1 LEU 166 HB3 0.20 -0.07 0.07 -0.04 1.64 1.79 2wk1A1 LEU 166 HG 0.17 0.24 -0.48 -0.04 1.64 1.52 2wk1A1 LEU 166 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.82 2wk1A1 LEU 166 HD23 0.12 0.02 -0.11 -0.04 0.89 0.88 2wk1A1 LEU 167 H 0.12 0.12 -0.23 -0.55 8.37 7.84 2wk1A1 LEU 167 HA 0.01 0.12 0.73 -0.75 4.35 4.46 2wk1A1 LEU 167 HB2 0.15 -0.06 -0.09 -0.04 1.64 1.59 2wk1A1 LEU 167 HB3 0.05 -0.00 0.12 -0.04 1.64 1.76 2wk1A1 LEU 167 HG -0.02 0.05 -0.15 -0.04 1.64 1.48 2wk1A1 LEU 167 HD13 -0.04 0.00 0.01 -0.04 0.93 0.86 2wk1A1 LEU 167 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 2wk1A1 ASP 168 H -0.04 0.27 0.09 -0.55 8.40 8.17 2wk1A1 ASP 168 HA -0.03 0.19 0.67 -0.75 4.63 4.71 2wk1A1 ASP 168 HB2 -0.02 -0.05 0.13 -0.04 2.71 2.73 2wk1A1 ASP 168 HB3 0.00 0.10 -0.35 -0.04 2.70 2.41 2wk1A1 GLU 169 H -0.04 0.17 0.14 -0.55 8.60 8.32 2wk1A1 GLU 169 HA -0.08 0.14 0.32 -0.75 4.29 3.91 2wk1A1 GLU 169 HB2 -0.06 0.04 0.12 -0.04 2.09 2.15 2wk1A1 GLU 169 HB3 -0.05 -0.02 0.13 -0.04 1.99 2.01 2wk1A1 GLU 169 HG2 -0.05 0.06 -0.10 -0.04 2.34 2.21 2wk1A1 GLU 169 HG3 -0.04 0.03 -0.00 -0.04 2.34 2.29 2wk1A1 GLN 170 H -0.08 0.01 -0.37 -0.55 8.47 7.49 2wk1A1 GLN 170 HA -0.16 0.17 0.65 -0.75 4.36 4.27 2wk1A1 GLN 170 HB2 -0.06 -0.04 0.06 -0.04 2.15 2.07 2wk1A1 GLN 170 HB3 -0.08 0.07 0.26 -0.04 2.02 2.23 2wk1A1 GLN 170 HG2 -0.07 0.08 -0.06 -0.04 2.40 2.31 2wk1A1 GLN 170 HG3 -0.06 -0.15 -0.07 -0.04 2.39 2.07 2wk1A1 GLN 170 HE21 -0.01 0.49 0.19 -0.04 6.97 7.59 2wk1A1 GLN 170 HE22 -0.03 0.39 0.10 -0.04 7.69 8.10 2wk1A1 VAL 171 H -0.19 0.46 -0.26 -0.55 8.24 7.70 2wk1A1 VAL 171 HA -0.37 0.23 1.00 -0.75 4.13 4.23 2wk1A1 VAL 171 HB -0.31 0.00 0.16 -0.04 2.12 1.93 2wk1A1 VAL 171 HG13 -1.07 -0.02 -0.10 -0.04 0.97 -0.26 2wk1A1 VAL 171 HG23 -0.16 -0.01 -0.01 -0.04 0.95 0.73 2wk1A1 ARG 172 H -0.61 0.74 0.34 -0.55 8.46 8.37 2wk1A1 ARG 172 HA -0.21 0.15 0.88 -0.75 4.34 4.40 2wk1A1 ARG 172 HB2 -1.58 -0.03 -0.06 -0.04 1.90 0.19 2wk1A1 ARG 172 HB3 -0.60 0.02 -0.02 -0.04 1.80 1.15 2wk1A1 ARG 172 HG2 -0.32 0.08 -0.04 -0.04 1.67 1.34 2wk1A1 ARG 172 HG3 -0.59 -0.00 -0.44 -0.04 1.67 0.60 2wk1A1 ARG 172 HD2 -0.32 0.04 -0.04 -0.04 3.22 2.86 2wk1A1 ARG 172 HD3 -1.04 -0.03 -0.09 -0.04 3.22 2.02 2wk1A1 PHE 173 H 0.17 0.25 0.20 -0.55 8.34 8.40 2wk1A1 PHE 173 HA 0.13 0.15 0.92 -0.75 4.62 5.06 2wk1A1 PHE 173 HB2 -0.04 0.01 0.09 -0.04 3.15 3.18 2wk1A1 PHE 173 HB3 0.06 -0.01 -0.01 -0.04 3.06 3.05 2wk1A1 PHE 173 HD2 -0.03 0.01 -0.07 -0.04 7.28 7.15 2wk1A1 PHE 173 HE2 -0.15 0.02 -0.13 -0.04 7.38 7.07 2wk1A1 PHE 173 HZ -0.50 0.01 -0.13 -0.04 7.32 6.66 2wk1A1 LEU 174 H 0.33 0.65 0.19 -0.55 8.37 9.00 2wk1A1 LEU 174 HA 0.23 0.25 0.85 -0.75 4.35 4.92 2wk1A1 LEU 174 HB2 0.20 -0.12 0.06 -0.04 1.64 1.73 2wk1A1 LEU 174 HB3 0.15 0.00 -0.01 -0.04 1.64 1.74 2wk1A1 LEU 174 HG 0.47 -0.04 -0.43 -0.04 1.64 1.60 2wk1A1 LEU 174 HD13 -0.07 -0.01 -0.18 -0.04 0.93 0.63 2wk1A1 LEU 174 HD23 0.11 0.05 -0.04 -0.04 0.89 0.96 2wk1A1 PRO 175 HA 0.37 0.24 0.77 -0.51 4.44 5.31 2wk1A1 PRO 175 HB2 0.11 0.02 -0.04 -0.04 2.28 2.33 2wk1A1 PRO 175 HB3 0.20 -0.05 0.05 -0.04 2.02 2.17 2wk1A1 PRO 175 HG2 0.07 0.04 0.10 -0.04 2.03 2.20 2wk1A1 PRO 175 HG3 0.04 0.02 0.03 -0.04 2.03 2.07 2wk1A1 PRO 175 HD2 0.16 0.18 0.13 -0.04 3.68 4.10 2wk1A1 PRO 175 HD3 0.23 0.09 -0.32 -0.04 3.65 3.60 2wk1A1 GLY 176 H -0.09 0.45 0.38 -0.55 8.43 8.63 2wk1A1 GLY 176 HA2 -0.36 0.01 0.32 -0.51 4.01 3.47 2wk1A1 GLY 176 HA3 -0.07 0.23 0.73 -0.51 4.01 4.38 2wk1A1 TRP 177 H -0.24 0.18 0.12 -0.55 7.97 7.49 2wk1A1 TRP 177 HA -0.19 0.05 0.62 -0.75 4.62 4.34 2wk1A1 TRP 177 HB2 0.00 0.02 0.10 -0.04 3.23 3.32 2wk1A1 TRP 177 HB3 -0.04 -0.05 0.08 -0.04 3.23 3.17 2wk1A1 TRP 177 HD1 0.01 0.05 0.05 -0.04 7.22 7.29 2wk1A1 TRP 177 HE1 0.00 0.07 0.00 -0.04 10.20 10.23 2wk1A1 TRP 177 HE3 -0.19 -0.09 0.08 -0.04 7.59 7.36 2wk1A1 TRP 177 HZ2 -0.00 0.06 -0.05 -0.04 7.44 7.40 2wk1A1 TRP 177 HZ3 -0.10 0.15 -0.04 -0.04 7.13 7.11 2wk1A1 TRP 177 HH2 -0.02 0.16 -0.33 -0.04 7.19 6.96 2wk1A1 PHE 178 H -0.13 0.12 0.15 -0.55 8.34 7.93 2wk1A1 PHE 178 HA 0.07 0.14 0.23 -0.75 4.62 4.30 2wk1A1 PHE 178 HB2 0.10 -0.05 0.08 -0.04 3.15 3.23 2wk1A1 PHE 178 HB3 0.04 0.11 -0.03 -0.04 3.06 3.14 2wk1A1 PHE 178 HD2 0.05 0.04 -0.02 -0.04 7.28 7.31 2wk1A1 PHE 178 HE2 0.01 -0.01 -0.22 -0.04 7.38 7.11 2wk1A1 PHE 178 HZ 0.00 -0.02 -0.26 -0.04 7.32 7.00 2wk1A1 LYS 179 H 0.25 0.00 -0.28 -0.55 8.42 7.84 2wk1A1 LYS 179 HA 0.15 0.13 0.30 -0.75 4.32 4.15 2wk1A1 LYS 179 HB2 0.11 0.10 0.04 -0.04 1.87 2.07 2wk1A1 LYS 179 HB3 0.13 -0.06 0.04 -0.04 1.79 1.86 2wk1A1 LYS 179 HG2 0.16 -0.18 -0.06 -0.04 1.46 1.35 2wk1A1 LYS 179 HG3 0.13 0.12 -0.27 -0.04 1.46 1.41 2wk1A1 LYS 179 HD2 0.05 0.07 -0.06 -0.04 1.69 1.71 2wk1A1 LYS 179 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.57 2wk1A1 LYS 179 HE2 -0.08 -0.08 -0.04 -0.04 2.99 2.74 2wk1A1 LYS 179 HE3 0.02 0.06 -0.06 -0.04 2.99 2.97 2wk1A1 ASP 180 H 0.22 0.23 -0.44 -0.55 8.40 7.85 2wk1A1 ASP 180 HA 0.11 0.17 0.71 -0.75 4.63 4.87 2wk1A1 ASP 180 HB2 0.17 0.04 0.05 -0.04 2.71 2.93 2wk1A1 ASP 180 HB3 0.12 0.05 -0.03 -0.04 2.70 2.80 2wk1A1 THR 181 H 0.16 0.22 -0.10 -0.55 8.28 8.01 2wk1A1 THR 181 HA 0.07 0.20 0.58 -0.75 4.39 4.49 2wk1A1 THR 181 HB 0.09 0.01 -0.19 -0.04 4.32 4.19 2wk1A1 THR 181 HG23 0.09 0.01 -0.45 -0.04 1.22 0.83 2wk1A1 LEU 182 H 0.10 0.47 0.03 -0.55 8.37 8.43 2wk1A1 LEU 182 HA -0.05 0.08 0.40 -0.75 4.35 4.02 2wk1A1 LEU 182 HB2 0.00 0.10 0.03 -0.04 1.64 1.72 2wk1A1 LEU 182 HB3 -0.10 0.04 -0.03 -0.04 1.64 1.51 2wk1A1 LEU 182 HG 0.09 -0.11 0.04 -0.04 1.64 1.63 2wk1A1 LEU 182 HD13 -0.34 -0.01 -0.11 -0.04 0.93 0.42 2wk1A1 LEU 182 HD23 -0.11 -0.00 -0.16 -0.04 0.89 0.58 2wk1A1 PRO 183 HA -0.02 0.12 0.42 -0.51 4.44 4.45 2wk1A1 PRO 183 HB2 0.02 0.03 -0.08 -0.04 2.28 2.22 2wk1A1 PRO 183 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 2wk1A1 PRO 183 HG2 0.05 0.14 0.02 -0.04 2.03 2.20 2wk1A1 PRO 183 HG3 0.04 -0.02 0.01 -0.04 2.03 2.02 2wk1A1 PRO 183 HD2 0.05 0.08 -0.47 -0.04 3.68 3.31 2wk1A1 PRO 183 HD3 0.05 0.07 0.02 -0.04 3.65 3.75 2wk1A1 THR 184 H -0.01 0.13 -0.54 -0.55 8.28 7.32 2wk1A1 THR 184 HA -0.03 0.22 0.76 -0.75 4.39 4.59 2wk1A1 THR 184 HB -0.00 -0.03 0.08 -0.04 4.32 4.33 2wk1A1 THR 184 HG23 0.01 -0.02 -0.16 -0.04 1.22 1.01 2wk1A1 ALA 185 H -0.08 0.23 -0.23 -0.55 8.40 7.76 2wk1A1 ALA 185 HA -0.12 0.02 0.33 -0.75 4.34 3.81 2wk1A1 ALA 185 HB3 -0.27 0.00 0.02 -0.04 1.41 1.12 2wk1A1 PRO 186 HA -0.11 0.20 0.43 -0.51 4.44 4.45 2wk1A1 PRO 186 HB2 0.06 -0.04 0.20 -0.04 2.28 2.46 2wk1A1 PRO 186 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2wk1A1 PRO 186 HG2 0.22 -0.03 0.05 -0.04 2.03 2.23 2wk1A1 PRO 186 HG3 0.10 0.00 0.08 -0.04 2.03 2.18 2wk1A1 PRO 186 HD2 -0.23 0.01 0.06 -0.04 3.68 3.47 2wk1A1 PRO 186 HD3 -0.03 0.16 0.19 -0.04 3.65 3.93 2wk1A1 ILE 187 H -0.33 0.63 -0.37 -0.55 8.25 7.62 2wk1A1 ILE 187 HA -0.29 0.05 0.74 -0.75 4.18 3.93 2wk1A1 ILE 187 HB -0.43 0.11 -0.08 -0.04 1.89 1.44 2wk1A1 ILE 187 HG12 -2.37 -0.00 -0.20 -0.04 1.49 -1.12 2wk1A1 ILE 187 HG13 -1.27 -0.07 -0.40 -0.04 1.21 -0.58 2wk1A1 ILE 187 HG23 -0.28 -0.02 -0.29 -0.04 0.93 0.30 2wk1A1 ILE 187 HD13 -0.77 -0.01 -0.17 -0.04 0.88 -0.11 2wk1A1 ASP 188 H -0.05 0.06 0.12 -0.55 8.40 7.99 2wk1A1 ASP 188 HA -0.07 0.16 0.62 -0.75 4.63 4.59 2wk1A1 ASP 188 HB2 -0.01 0.01 0.05 -0.04 2.71 2.72 2wk1A1 ASP 188 HB3 -0.00 -0.08 0.19 -0.04 2.70 2.76 2wk1A1 THR 189 H -0.03 0.08 0.19 -0.55 8.28 7.97 2wk1A1 THR 189 HA -0.09 0.42 1.00 -0.75 4.39 4.96 2wk1A1 THR 189 HB -0.05 0.00 -0.09 -0.04 4.32 4.14 2wk1A1 THR 189 HG23 -0.03 -0.06 -0.25 -0.04 1.22 0.84 2wk1A1 LEU 190 H -0.10 0.82 0.20 -0.55 8.37 8.75 2wk1A1 LEU 190 HA -0.03 0.06 0.94 -0.75 4.35 4.57 2wk1A1 LEU 190 HB2 -0.13 0.04 -0.25 -0.04 1.64 1.25 2wk1A1 LEU 190 HB3 -0.08 -0.02 -0.28 -0.04 1.64 1.22 2wk1A1 LEU 190 HG -0.15 -0.01 -0.46 -0.04 1.64 0.98 2wk1A1 LEU 190 HD13 -0.16 0.02 -0.19 -0.04 0.93 0.56 2wk1A1 LEU 190 HD23 -0.08 -0.01 -0.24 -0.04 0.89 0.52 2wk1A1 ALA 191 H -0.01 0.59 0.09 -0.55 8.40 8.53 2wk1A1 ALA 191 HA -0.04 0.16 0.88 -0.75 4.34 4.59 2wk1A1 ALA 191 HB3 0.01 0.04 -0.22 -0.04 1.41 1.19 2wk1A1 VAL 192 H -0.01 0.36 0.22 -0.55 8.24 8.26 2wk1A1 VAL 192 HA 0.01 0.27 0.84 -0.75 4.13 4.50 2wk1A1 VAL 192 HB -0.00 -0.09 0.10 -0.04 2.12 2.08 2wk1A1 VAL 192 HG13 -0.04 -0.02 -0.20 -0.04 0.97 0.67 2wk1A1 VAL 192 HG23 0.05 0.01 -0.25 -0.04 0.95 0.71 2wk1A1 LEU 193 H -0.09 0.77 0.27 -0.55 8.37 8.77 2wk1A1 LEU 193 HA -0.08 0.13 0.86 -0.75 4.35 4.49 2wk1A1 LEU 193 HB2 -0.13 0.08 -0.09 -0.04 1.64 1.46 2wk1A1 LEU 193 HB3 -0.16 0.05 0.19 -0.04 1.64 1.67 2wk1A1 LEU 193 HG -0.16 -0.11 -0.24 -0.04 1.64 1.09 2wk1A1 LEU 193 HD13 -0.15 0.01 -0.16 -0.04 0.93 0.58 2wk1A1 LEU 193 HD23 -0.13 0.02 -0.22 -0.04 0.89 0.52 2wk1A1 ARG 194 H -0.06 0.74 0.28 -0.55 8.46 8.87 2wk1A1 ARG 194 HA -0.06 0.13 1.01 -0.75 4.34 4.67 2wk1A1 ARG 194 HB2 -0.04 0.03 0.01 -0.04 1.90 1.85 2wk1A1 ARG 194 HB3 -0.02 -0.02 0.20 -0.04 1.80 1.92 2wk1A1 ARG 194 HG2 -0.01 -0.04 -0.27 -0.04 1.67 1.31 2wk1A1 ARG 194 HG3 -0.03 0.01 -0.02 -0.04 1.67 1.60 2wk1A1 ARG 194 HD2 -0.03 0.05 -0.07 -0.04 3.22 3.13 2wk1A1 ARG 194 HD3 0.00 -0.07 -0.10 -0.04 3.22 3.01 2wk1A1 MET 195 H -0.04 0.78 0.37 -0.55 8.47 9.03 2wk1A1 MET 195 HA -0.06 0.10 0.94 -0.75 4.52 4.75 2wk1A1 MET 195 HB2 -0.01 -0.02 0.25 -0.04 2.15 2.33 2wk1A1 MET 195 HB3 -0.03 -0.11 0.07 -0.04 2.03 1.92 2wk1A1 MET 195 HG2 -0.13 0.02 -0.24 -0.04 2.63 2.24 2wk1A1 MET 195 HG3 -0.11 0.15 -0.14 -0.04 2.56 2.42 2wk1A1 MET 195 HE3 0.01 -0.01 -0.07 -0.04 2.10 1.99 2wk1A1 ASP 196 H 0.04 0.72 0.25 -0.55 8.40 8.86 2wk1A1 ASP 196 HA 0.07 -0.03 0.75 -0.75 4.63 4.66 2wk1A1 ASP 196 HB2 0.05 -0.01 -0.27 -0.04 2.71 2.43 2wk1A1 ASP 196 HB3 0.07 0.30 0.19 -0.04 2.70 3.22 2wk1A1 GLY 197 H 0.11 0.10 0.06 -0.55 8.43 8.16 2wk1A1 GLY 197 HA2 0.20 0.21 0.77 -0.51 4.01 4.69 2wk1A1 GLY 197 HA3 0.30 -0.00 0.30 -0.51 4.01 4.10 2wk1A1 ASP 198 H 0.10 0.09 -0.08 -0.55 8.40 7.96 2wk1A1 ASP 198 HA 0.09 0.06 0.31 -0.75 4.63 4.33 2wk1A1 ASP 198 HB2 0.09 0.10 -0.42 -0.04 2.71 2.44 2wk1A1 ASP 198 HB3 0.08 0.00 -0.01 -0.04 2.70 2.74 2wk1A1 LEU 199 H 0.13 0.25 -0.32 -0.55 8.37 7.88 2wk1A1 LEU 199 HA 0.13 0.26 0.93 -0.75 4.35 4.91 2wk1A1 LEU 199 HB2 0.13 -0.20 0.07 -0.04 1.64 1.60 2wk1A1 LEU 199 HB3 0.15 -0.14 0.12 -0.04 1.64 1.72 2wk1A1 LEU 199 HG 0.10 0.15 0.01 -0.04 1.64 1.86 2wk1A1 LEU 199 HD13 0.08 0.02 0.05 -0.04 0.93 1.03 2wk1A1 LEU 199 HD23 0.11 0.03 -0.01 -0.04 0.89 0.98 2wk1A1 TYR 200 H 0.23 0.18 0.09 -0.55 8.29 8.24 2wk1A1 TYR 200 HA 0.00 0.21 0.40 -0.75 4.56 4.42 2wk1A1 TYR 200 HB2 -0.23 0.05 0.14 -0.04 3.06 2.98 2wk1A1 TYR 200 HB3 -0.18 -0.13 0.17 -0.04 2.98 2.80 2wk1A1 TYR 200 HD2 -0.32 0.04 -0.05 -0.04 7.15 6.78 2wk1A1 TYR 200 HE2 -0.35 0.09 -0.11 -0.04 6.85 6.43 2wk1A1 GLU 201 H 0.22 0.06 -0.07 -0.55 8.60 8.26 2wk1A1 GLU 201 HA 0.13 0.18 0.35 -0.75 4.29 4.20 2wk1A1 GLU 201 HB2 0.15 0.12 0.07 -0.04 2.09 2.39 2wk1A1 GLU 201 HB3 0.20 -0.03 0.13 -0.04 1.99 2.25 2wk1A1 GLU 201 HG2 0.12 -0.08 0.08 -0.04 2.34 2.41 2wk1A1 GLU 201 HG3 0.11 0.01 -0.06 -0.04 2.34 2.35 2wk1A1 SER 202 H 0.14 0.02 -0.24 -0.55 8.46 7.83 2wk1A1 SER 202 HA 0.31 0.06 0.43 -0.75 4.49 4.53 2wk1A1 SER 202 HB2 0.19 -0.04 0.04 -0.04 3.95 4.10 2wk1A1 SER 202 HB3 0.43 0.02 0.07 -0.04 3.93 4.40 2wk1A1 THR 203 H 0.08 0.45 -0.25 -0.55 8.28 8.01 2wk1A1 THR 203 HA 0.00 0.02 0.43 -0.75 4.39 4.09 2wk1A1 THR 203 HB -0.01 0.08 0.15 -0.04 4.32 4.51 2wk1A1 THR 203 HG23 0.03 0.03 -0.08 -0.04 1.22 1.16 2wk1A1 TRP 204 H 0.02 0.62 -0.02 -0.55 7.97 8.04 2wk1A1 TRP 204 HA -0.18 0.07 0.43 -0.75 4.62 4.19 2wk1A1 TRP 204 HB2 -0.67 -0.01 0.12 -0.04 3.23 2.63 2wk1A1 TRP 204 HB3 -0.22 0.00 0.13 -0.04 3.23 3.10 2wk1A1 TRP 204 HD1 0.02 -0.00 -0.19 -0.04 7.22 7.00 2wk1A1 TRP 204 HE1 0.10 0.05 -0.05 -0.04 10.20 10.26 2wk1A1 TRP 204 HE3 -0.14 -0.03 0.07 -0.04 7.59 7.44 2wk1A1 TRP 204 HZ2 0.18 0.05 -0.03 -0.04 7.44 7.60 2wk1A1 TRP 204 HZ3 0.17 -0.03 -0.14 -0.04 7.13 7.09 2wk1A1 TRP 204 HH2 0.14 0.08 -0.09 -0.04 7.19 7.28 2wk1A1 ASP 205 H 0.15 0.52 -0.18 -0.55 8.40 8.34 2wk1A1 ASP 205 HA 0.01 0.09 0.37 -0.75 4.63 4.34 2wk1A1 ASP 205 HB2 0.19 -0.00 0.09 -0.04 2.71 2.94 2wk1A1 ASP 205 HB3 0.13 0.00 -0.09 -0.04 2.70 2.70 2wk1A1 THR 206 H -0.08 0.35 -0.31 -0.55 8.28 7.69 2wk1A1 THR 206 HA -0.23 0.06 0.44 -0.75 4.39 3.90 2wk1A1 THR 206 HB -0.17 0.07 0.18 -0.04 4.32 4.35 2wk1A1 THR 206 HG23 -0.25 -0.01 -0.15 -0.04 1.22 0.77 2wk1A1 LEU 207 H -0.34 0.56 -0.01 -0.55 8.37 8.04 2wk1A1 LEU 207 HA -0.40 0.00 0.42 -0.75 4.35 3.62 2wk1A1 LEU 207 HB2 -0.91 0.05 0.13 -0.04 1.64 0.86 2wk1A1 LEU 207 HB3 -1.86 0.03 -0.04 -0.04 1.64 -0.27 2wk1A1 LEU 207 HG -0.27 -0.04 0.02 -0.04 1.64 1.32 2wk1A1 LEU 207 HD13 -0.16 -0.02 -0.10 -0.04 0.93 0.61 2wk1A1 LEU 207 HD23 -0.21 0.00 -0.04 -0.04 0.89 0.60 2wk1A1 THR 208 H -0.59 0.58 -0.13 -0.55 8.28 7.59 2wk1A1 THR 208 HA -0.22 0.04 0.31 -0.75 4.39 3.76 2wk1A1 THR 208 HB -0.09 0.00 0.01 -0.04 4.32 4.20 2wk1A1 THR 208 HG23 -0.75 0.02 0.03 -0.04 1.22 0.47 2wk1A1 ASN 209 H -0.19 0.28 -0.34 -0.55 8.53 7.72 2wk1A1 ASN 209 HA -0.09 0.14 0.54 -0.75 4.76 4.59 2wk1A1 ASN 209 HB2 -0.11 0.07 0.05 -0.04 2.88 2.84 2wk1A1 ASN 209 HB3 -0.09 0.11 -0.22 -0.04 2.79 2.54 2wk1A1 ASN 209 HD21 0.03 -0.10 -0.03 -0.04 7.03 6.89 2wk1A1 ASN 209 HD22 -0.03 0.33 0.06 -0.04 7.74 8.06 2wk1A1 LEU 210 H -0.19 0.42 -0.06 -0.55 8.37 7.99 2wk1A1 LEU 210 HA -0.16 0.28 0.92 -0.75 4.35 4.64 2wk1A1 LEU 210 HB2 -0.19 0.03 -0.00 -0.04 1.64 1.45 2wk1A1 LEU 210 HB3 -0.18 -0.07 -0.05 -0.04 1.64 1.31 2wk1A1 LEU 210 HG -0.19 -0.01 -0.09 -0.04 1.64 1.30 2wk1A1 LEU 210 HD13 -0.22 -0.05 -0.10 -0.04 0.93 0.52 2wk1A1 LEU 210 HD23 -0.20 0.05 -0.20 -0.04 0.89 0.50 2wk1A1 TYR 211 H -0.12 0.45 0.11 -0.55 8.29 8.17 2wk1A1 TYR 211 HA -0.16 -0.03 0.35 -0.75 4.56 3.97 2wk1A1 TYR 211 HB2 -0.26 -0.15 0.14 -0.04 3.06 2.74 2wk1A1 TYR 211 HB3 -0.15 0.17 0.10 -0.04 2.98 3.06 2wk1A1 TYR 211 HD2 -0.03 -0.00 -0.11 -0.04 7.15 6.97 2wk1A1 TYR 211 HE2 0.10 -0.01 -0.09 -0.04 6.85 6.81 2wk1A1 PRO 212 HA -0.20 0.06 0.31 -0.51 4.44 4.09 2wk1A1 PRO 212 HB2 -0.10 0.09 -0.12 -0.04 2.28 2.11 2wk1A1 PRO 212 HB3 -0.09 -0.03 0.05 -0.04 2.02 1.91 2wk1A1 PRO 212 HG2 -0.08 0.13 -0.01 -0.04 2.03 2.02 2wk1A1 PRO 212 HG3 -0.09 -0.05 -0.00 -0.04 2.03 1.85 2wk1A1 PRO 212 HD2 -0.11 0.11 -0.57 -0.04 3.68 3.07 2wk1A1 PRO 212 HD3 -0.01 0.13 -0.00 -0.04 3.65 3.73 2wk1A1 LYS 213 H -0.19 0.37 -0.62 -0.55 8.42 7.43 2wk1A1 LYS 213 HA -0.14 0.16 0.67 -0.75 4.32 4.25 2wk1A1 LYS 213 HB2 -0.17 0.09 -0.04 -0.04 1.87 1.71 2wk1A1 LYS 213 HB3 -0.14 -0.18 -0.11 -0.04 1.79 1.32 2wk1A1 LYS 213 HG2 -0.13 0.08 -0.06 -0.04 1.46 1.32 2wk1A1 LYS 213 HG3 -0.14 0.02 -0.05 -0.04 1.46 1.25 2wk1A1 LYS 213 HD2 -0.20 -0.15 -0.12 -0.04 1.69 1.18 2wk1A1 LYS 213 HD3 -0.18 -0.01 -0.34 -0.04 1.68 1.11 2wk1A1 LYS 213 HE2 -0.15 0.19 0.05 -0.04 2.99 3.04 2wk1A1 LYS 213 HE3 -0.20 -0.12 -0.01 -0.04 2.99 2.61 2wk1A1 VAL 214 H -0.34 0.54 -0.17 -0.55 8.24 7.71 2wk1A1 VAL 214 HA -0.17 0.12 0.48 -0.75 4.13 3.80 2wk1A1 VAL 214 HB -0.56 0.08 0.10 -0.04 2.12 1.69 2wk1A1 VAL 214 HG13 -0.19 0.01 -0.26 -0.04 0.97 0.49 2wk1A1 VAL 214 HG23 -0.20 -0.02 -0.12 -0.04 0.95 0.58 2wk1A1 SER 215 H -0.12 0.61 0.37 -0.55 8.46 8.78 2wk1A1 SER 215 HA -0.10 0.02 0.46 -0.75 4.49 4.11 2wk1A1 SER 215 HB2 -0.07 -0.02 0.05 -0.04 3.95 3.86 2wk1A1 SER 215 HB3 -0.06 0.02 0.05 -0.04 3.93 3.90 2wk1A1 VAL 216 H -0.06 0.09 0.15 -0.55 8.24 7.87 2wk1A1 VAL 216 HA -0.06 0.03 0.46 -0.75 4.13 3.82 2wk1A1 VAL 216 HB -0.04 -0.01 0.13 -0.04 2.12 2.16 2wk1A1 VAL 216 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 2wk1A1 VAL 216 HG23 -0.03 -0.02 -0.05 -0.04 0.95 0.81 2wk1A1 GLY 217 H -0.09 0.72 0.34 -0.55 8.43 8.86 2wk1A1 GLY 217 HA2 -0.13 -0.06 0.39 -0.51 4.01 3.70 2wk1A1 GLY 217 HA3 -0.09 0.13 0.76 -0.51 4.01 4.30 2wk1A1 GLY 218 H -0.15 0.51 -0.17 -0.55 8.43 8.07 2wk1A1 GLY 218 HA2 -0.13 0.13 0.65 -0.51 4.01 4.15 2wk1A1 GLY 218 HA3 -0.13 0.07 0.39 -0.51 4.01 3.83 2wk1A1 TYR 219 H 0.02 0.57 0.35 -0.55 8.29 8.69 2wk1A1 TYR 219 HA -0.13 0.28 1.17 -0.75 4.56 5.12 2wk1A1 TYR 219 HB2 -0.07 -0.06 0.10 -0.04 3.06 2.99 2wk1A1 TYR 219 HB3 -0.02 -0.05 -0.08 -0.04 2.98 2.79 2wk1A1 TYR 219 HD2 0.13 0.02 -0.12 -0.04 7.15 7.14 2wk1A1 TYR 219 HE2 0.11 -0.02 -0.07 -0.04 6.85 6.84 2wk1A1 VAL 220 H -0.43 0.63 0.33 -0.55 8.24 8.22 2wk1A1 VAL 220 HA -0.30 0.27 1.00 -0.75 4.13 4.35 2wk1A1 VAL 220 HB -2.24 -0.05 0.12 -0.04 2.12 -0.10 2wk1A1 VAL 220 HG13 -0.58 -0.02 -0.14 -0.04 0.97 0.19 2wk1A1 VAL 220 HG23 -0.47 0.02 -0.13 -0.04 0.95 0.33 2wk1A1 ILE 221 H -0.13 0.69 0.38 -0.55 8.25 8.64 2wk1A1 ILE 221 HA 0.05 0.21 1.07 -0.75 4.18 4.75 2wk1A1 ILE 221 HB -0.05 -0.09 0.17 -0.04 1.89 1.87 2wk1A1 ILE 221 HG12 -0.12 0.05 -0.13 -0.04 1.49 1.24 2wk1A1 ILE 221 HG13 -0.05 -0.02 -0.32 -0.04 1.21 0.78 2wk1A1 ILE 221 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.67 2wk1A1 ILE 221 HD13 -0.13 -0.00 -0.14 -0.04 0.88 0.56 2wk1A1 VAL 222 H 0.08 0.86 0.35 -0.55 8.24 8.99 2wk1A1 VAL 222 HA 0.06 0.12 0.92 -0.75 4.13 4.47 2wk1A1 VAL 222 HB 0.12 -0.04 0.11 -0.04 2.12 2.28 2wk1A1 VAL 222 HG13 0.22 -0.05 -0.23 -0.04 0.97 0.88 2wk1A1 VAL 222 HG23 0.18 0.03 -0.18 -0.04 0.95 0.94 2wk1A1 ASP 223 H 0.06 0.63 0.28 -0.55 8.40 8.83 2wk1A1 ASP 223 HA 0.06 0.05 0.28 -0.75 4.63 4.26 2wk1A1 ASP 223 HB2 0.04 0.06 0.11 -0.04 2.71 2.88 2wk1A1 ASP 223 HB3 0.06 -0.10 0.23 -0.04 2.70 2.86 2wk1A1 ASP 224 H 0.11 0.12 -0.27 -0.55 8.40 7.81 2wk1A1 ASP 224 HA 0.09 0.14 0.61 -0.75 4.63 4.72 2wk1A1 ASP 224 HB2 0.07 0.01 -0.10 -0.04 2.71 2.65 2wk1A1 ASP 224 HB3 0.09 -0.09 0.15 -0.04 2.70 2.80 2wk1A1 TYR 225 H 0.20 0.51 0.05 -0.55 8.29 8.49 2wk1A1 TYR 225 HA 0.07 0.12 0.83 -0.75 4.56 4.83 2wk1A1 TYR 225 HB2 0.09 -0.05 -0.11 -0.04 3.06 2.95 2wk1A1 TYR 225 HB3 0.08 0.13 0.08 -0.04 2.98 3.23 2wk1A1 TYR 225 HD2 0.08 -0.00 -0.16 -0.04 7.15 7.02 2wk1A1 TYR 225 HE2 0.05 0.01 -0.06 -0.04 6.85 6.81 2wk1A1 MET 226 H 0.19 0.58 0.25 -0.55 8.47 8.95 2wk1A1 MET 226 HA -0.01 0.07 0.23 -0.75 4.52 4.05 2wk1A1 MET 226 HB2 0.07 0.08 0.20 -0.04 2.15 2.46 2wk1A1 MET 226 HB3 0.06 0.02 0.01 -0.04 2.03 2.07 2wk1A1 MET 226 HG2 0.21 0.00 -0.05 -0.04 2.63 2.76 2wk1A1 MET 226 HG3 0.18 0.13 -0.11 -0.04 2.56 2.72 2wk1A1 MET 226 HE3 0.09 -0.02 -0.16 -0.04 2.10 1.97 2wk1A1 MET 227 H 0.03 -0.00 -0.23 -0.55 8.47 7.72 2wk1A1 MET 227 HA -0.01 0.26 0.70 -0.75 4.52 4.71 2wk1A1 MET 227 HB2 0.01 -0.04 0.01 -0.04 2.15 2.09 2wk1A1 MET 227 HB3 -0.00 0.02 0.15 -0.04 2.03 2.16 2wk1A1 MET 227 HG2 0.02 -0.00 0.07 -0.04 2.63 2.68 2wk1A1 MET 227 HG3 0.00 0.01 0.02 -0.04 2.56 2.55 2wk1A1 MET 227 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.06 2wk1A1 CYS 228 H -0.03 0.31 -0.54 -0.55 8.50 7.69 2wk1A1 CYS 228 HA 0.02 0.29 0.93 -0.75 4.58 5.06 2wk1A1 CYS 228 HB2 0.04 0.03 -0.12 -0.04 2.97 2.88 2wk1A1 CYS 228 HB3 0.04 0.12 -0.01 -0.04 2.97 3.08 2wk1A1 PRO 229 HA -0.02 0.12 0.36 -0.51 4.44 4.39 2wk1A1 PRO 229 HB2 0.04 -0.02 0.08 -0.04 2.28 2.35 2wk1A1 PRO 229 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 2wk1A1 PRO 229 HG2 0.01 0.06 0.07 -0.04 2.03 2.12 2wk1A1 PRO 229 HG3 -0.01 0.09 0.01 -0.04 2.03 2.09 2wk1A1 PRO 229 HD2 0.02 0.09 0.19 -0.04 3.68 3.94 2wk1A1 PRO 229 HD3 0.00 0.33 -0.13 -0.04 3.65 3.80 2wk1A1 PRO 230 HA 0.25 0.11 0.43 -0.51 4.44 4.72 2wk1A1 PRO 230 HB2 0.19 -0.00 -0.01 -0.04 2.28 2.41 2wk1A1 PRO 230 HB3 0.33 -0.13 0.06 -0.04 2.02 2.23 2wk1A1 PRO 230 HG2 0.13 0.18 -0.08 -0.04 2.03 2.22 2wk1A1 PRO 230 HG3 0.16 -0.00 -0.01 -0.04 2.03 2.15 2wk1A1 PRO 230 HD2 0.08 0.12 -0.01 -0.04 3.68 3.84 2wk1A1 PRO 230 HD3 0.07 0.21 0.13 -0.04 3.65 4.02 2wk1A1 CYS 231 H 0.09 0.25 -0.31 -0.55 8.50 7.98 2wk1A1 CYS 231 HA 0.10 -0.03 0.35 -0.75 4.58 4.25 2wk1A1 CYS 231 HB2 0.08 0.26 0.13 -0.04 2.97 3.40 2wk1A1 CYS 231 HB3 0.11 -0.06 0.02 -0.04 2.97 3.00 2wk1A1 LYS 232 H -0.02 0.68 -0.03 -0.55 8.42 8.50 2wk1A1 LYS 232 HA -0.16 -0.00 0.49 -0.75 4.32 3.89 2wk1A1 LYS 232 HB2 -0.34 0.26 0.10 -0.04 1.87 1.85 2wk1A1 LYS 232 HB3 -0.12 0.05 0.11 -0.04 1.79 1.78 2wk1A1 LYS 232 HG2 -0.21 -0.06 -0.09 -0.04 1.46 1.06 2wk1A1 LYS 232 HG3 -1.24 -0.04 -0.01 -0.04 1.46 0.13 2wk1A1 LYS 232 HD2 -0.15 -0.04 -0.04 -0.04 1.69 1.42 2wk1A1 LYS 232 HD3 -0.16 -0.03 -0.04 -0.04 1.68 1.40 2wk1A1 LYS 232 HE2 -0.39 -0.10 -0.06 -0.04 2.99 2.39 2wk1A1 LYS 232 HE3 -0.33 0.21 -0.02 -0.04 2.99 2.82 2wk1A1 ASP 233 H 0.09 0.55 -0.16 -0.55 8.40 8.33 2wk1A1 ASP 233 HA 0.12 0.06 0.37 -0.75 4.63 4.42 2wk1A1 ASP 233 HB2 0.25 0.05 0.20 -0.04 2.71 3.17 2wk1A1 ASP 233 HB3 0.22 -0.04 -0.00 -0.04 2.70 2.83 2wk1A1 ALA 234 H 0.17 0.42 -0.14 -0.55 8.40 8.31 2wk1A1 ALA 234 HA 0.13 0.03 0.42 -0.75 4.34 4.17 2wk1A1 ALA 234 HB3 -0.20 -0.02 0.13 -0.04 1.41 1.29 2wk1A1 VAL 235 H 0.18 0.57 -0.08 -0.55 8.24 8.36 2wk1A1 VAL 235 HA 0.18 0.03 0.41 -0.75 4.13 3.99 2wk1A1 VAL 235 HB 0.40 0.08 0.13 -0.04 2.12 2.68 2wk1A1 VAL 235 HG13 0.16 0.00 -0.15 -0.04 0.97 0.95 2wk1A1 VAL 235 HG23 0.23 0.00 -0.01 -0.04 0.95 1.13 2wk1A1 ASP 236 H 0.20 0.61 -0.11 -0.55 8.40 8.55 2wk1A1 ASP 236 HA 0.08 0.06 0.34 -0.75 4.63 4.36 2wk1A1 ASP 236 HB2 0.12 0.08 0.13 -0.04 2.71 2.99 2wk1A1 ASP 236 HB3 0.08 -0.03 -0.00 -0.04 2.70 2.71 2wk1A1 GLU 237 H 0.21 0.58 -0.14 -0.55 8.60 8.70 2wk1A1 GLU 237 HA 0.13 0.03 0.44 -0.75 4.29 4.14 2wk1A1 GLU 237 HB2 0.18 0.00 0.11 -0.04 2.09 2.34 2wk1A1 GLU 237 HB3 0.39 0.02 0.13 -0.04 1.99 2.49 2wk1A1 GLU 237 HG2 0.28 0.01 -0.16 -0.04 2.34 2.43 2wk1A1 GLU 237 HG3 0.08 -0.02 0.03 -0.04 2.34 2.39 2wk1A1 TYR 238 H 0.45 0.56 -0.13 -0.55 8.29 8.62 2wk1A1 TYR 238 HA 0.29 0.02 0.41 -0.75 4.56 4.53 2wk1A1 TYR 238 HB2 -0.12 -0.01 0.12 -0.04 3.06 3.02 2wk1A1 TYR 238 HB3 -0.01 0.07 0.13 -0.04 2.98 3.12 2wk1A1 TYR 238 HD2 -0.65 -0.01 -0.13 -0.04 7.15 6.32 2wk1A1 TYR 238 HE2 -0.53 0.02 -0.12 -0.04 6.85 6.19 2wk1A1 ARG 239 H 0.12 0.58 -0.12 -0.55 8.46 8.48 2wk1A1 ARG 239 HA -0.12 -0.00 0.36 -0.75 4.34 3.82 2wk1A1 ARG 239 HB2 -0.11 0.05 0.13 -0.04 1.90 1.93 2wk1A1 ARG 239 HB3 -0.24 0.15 0.04 -0.04 1.80 1.70 2wk1A1 ARG 239 HG2 -0.74 -0.02 -0.01 -0.04 1.67 0.85 2wk1A1 ARG 239 HG3 -0.22 -0.03 0.03 -0.04 1.67 1.41 2wk1A1 ARG 239 HD2 -1.05 -0.08 -0.10 -0.04 3.22 1.95 2wk1A1 ARG 239 HD3 -0.23 -0.02 -0.18 -0.04 3.22 2.75 2wk1A1 ALA 240 H 0.01 0.53 -0.18 -0.55 8.40 8.21 2wk1A1 ALA 240 HA -0.05 0.02 0.48 -0.75 4.34 4.04 2wk1A1 ALA 240 HB3 0.00 -0.01 0.10 -0.04 1.41 1.47 2wk1A1 LYS 241 H -0.02 0.62 -0.07 -0.55 8.42 8.40 2wk1A1 LYS 241 HA -0.18 -0.02 0.38 -0.75 4.32 3.74 2wk1A1 LYS 241 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.91 2wk1A1 LYS 241 HB3 -0.21 0.09 0.16 -0.04 1.79 1.79 2wk1A1 PHE 242 H -0.13 0.44 -0.26 -0.55 8.34 7.83 2wk1A1 PHE 242 HA -0.11 0.15 0.75 -0.75 4.62 4.65 2wk1A1 PHE 242 HB2 -0.44 0.07 0.04 -0.04 3.15 2.78 2wk1A1 PHE 242 HB3 -0.14 -0.02 0.10 -0.04 3.06 2.96 2wk1A1 PHE 242 HD2 -0.66 0.09 0.02 -0.04 7.28 6.69 2wk1A1 PHE 242 HE2 -0.18 -0.05 -0.03 -0.04 7.38 7.08 2wk1A1 PHE 242 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.21 2wk1A1 ASP 243 H -0.07 0.34 -0.43 -0.55 8.40 7.70 2wk1A1 ASP 243 HA -0.05 0.04 0.28 -0.75 4.63 4.15 2wk1A1 ASP 243 HB2 -0.00 0.09 -0.13 -0.04 2.71 2.63 2wk1A1 ASP 243 HB3 -0.02 -0.10 0.18 -0.04 2.70 2.72 2wk1A1 ILE 244 H -0.08 0.59 -0.05 -0.55 8.25 8.16 2wk1A1 ILE 244 HA -0.04 0.08 0.72 -0.75 4.18 4.18 2wk1A1 ILE 244 HB -0.28 -0.06 0.16 -0.04 1.89 1.66 2wk1A1 ILE 244 HG12 0.08 0.05 -0.07 -0.04 1.49 1.50 2wk1A1 ILE 244 HG13 -0.01 0.05 -0.25 -0.04 1.21 0.95 2wk1A1 ILE 244 HG23 -0.38 -0.01 -0.10 -0.04 0.93 0.39 2wk1A1 ILE 244 HD13 -0.23 -0.02 -0.11 -0.04 0.88 0.48 2wk1A1 ALA 245 H -0.07 0.17 0.14 -0.55 8.40 8.09 2wk1A1 ALA 245 HA -0.13 0.22 0.73 -0.75 4.34 4.40 2wk1A1 ALA 245 HB3 -0.05 -0.00 0.00 -0.04 1.41 1.32 2wk1A1 ASP 246 H -0.13 0.01 -0.06 -0.55 8.40 7.68 2wk1A1 ASP 246 HA -0.03 -0.01 0.50 -0.75 4.63 4.34 2wk1A1 ASP 246 HB2 -0.07 -0.06 0.05 -0.04 2.71 2.60 2wk1A1 ASP 246 HB3 0.17 0.14 0.05 -0.04 2.70 3.02 2wk1A1 GLU 247 H -0.04 0.04 0.22 -0.55 8.60 8.27 2wk1A1 GLU 247 HA -0.12 0.06 0.25 -0.75 4.29 3.73 2wk1A1 GLU 247 HB2 -0.05 0.05 0.04 -0.04 2.09 2.08 2wk1A1 GLU 247 HB3 -0.05 0.03 0.14 -0.04 1.99 2.07 2wk1A1 GLU 247 HG2 -0.02 -0.07 0.14 -0.04 2.34 2.35 2wk1A1 GLU 247 HG3 -0.04 0.01 -0.14 -0.04 2.34 2.12 2wk1A1 LEU 248 H -0.12 0.10 0.15 -0.55 8.37 7.95 2wk1A1 LEU 248 HA -0.02 0.24 0.75 -0.75 4.35 4.57 2wk1A1 LEU 248 HB2 -0.13 -0.04 0.09 -0.04 1.64 1.53 2wk1A1 LEU 248 HB3 -0.17 -0.05 -0.08 -0.04 1.64 1.30 2wk1A1 LEU 248 HG -0.24 0.07 -0.02 -0.04 1.64 1.40 2wk1A1 LEU 248 HD13 -0.39 -0.02 -0.08 -0.04 0.93 0.40 2wk1A1 LEU 248 HD23 -0.08 0.01 -0.18 -0.04 0.89 0.60 2wk1A1 ILE 249 H -0.17 0.73 0.41 -0.55 8.25 8.67 2wk1A1 ILE 249 HA -0.06 0.13 0.90 -0.75 4.18 4.39 2wk1A1 ILE 249 HB -0.91 0.00 0.05 -0.04 1.89 0.98 2wk1A1 ILE 249 HG12 -0.11 0.00 -0.06 -0.04 1.49 1.28 2wk1A1 ILE 249 HG13 -0.18 0.00 -0.25 -0.04 1.21 0.74 2wk1A1 ILE 249 HG23 0.04 0.08 -0.08 -0.04 0.93 0.93 2wk1A1 ILE 249 HD13 -0.30 -0.01 -0.04 -0.04 0.88 0.49 2wk1A1 THR 250 H 0.02 0.13 0.16 -0.55 8.28 8.04 2wk1A1 THR 250 HA 0.08 0.12 0.66 -0.75 4.39 4.49 2wk1A1 THR 250 HB 0.07 0.05 0.09 -0.04 4.32 4.49 2wk1A1 THR 250 HG23 0.05 -0.00 0.00 -0.04 1.22 1.23 2wk1A1 ILE 251 H 0.10 0.49 0.28 -0.55 8.25 8.57 2wk1A1 ILE 251 HA 0.09 0.22 0.88 -0.75 4.18 4.62 2wk1A1 ILE 251 HB 0.06 -0.15 0.04 -0.04 1.89 1.80 2wk1A1 ILE 251 HG12 0.01 0.05 -0.16 -0.04 1.49 1.35 2wk1A1 ILE 251 HG13 0.24 0.03 -0.42 -0.04 1.21 1.01 2wk1A1 ILE 251 HG23 -0.00 -0.02 -0.23 -0.04 0.93 0.63 2wk1A1 ILE 251 HD13 0.04 -0.02 -0.23 -0.04 0.88 0.62 2wk1A1 ASP 252 H 0.06 0.08 0.15 -0.55 8.40 8.14 2wk1A1 ASP 252 HA 0.03 0.24 0.68 -0.75 4.63 4.83 2wk1A1 ASP 252 HB2 0.02 -0.01 0.27 -0.04 2.71 2.94 2wk1A1 ASP 252 HB3 0.02 0.12 -0.08 -0.04 2.70 2.71 2wk1A1 ARG 253 H 0.02 0.22 0.20 -0.55 8.46 8.35 2wk1A1 ARG 253 HA 0.03 0.21 0.73 -0.75 4.34 4.56 2wk1A1 ARG 253 HB2 0.01 0.04 0.09 -0.04 1.90 2.00 2wk1A1 ARG 253 HB3 0.01 0.03 0.17 -0.04 1.80 1.97 2wk1A1 ARG 253 HG2 0.01 0.05 0.00 -0.04 1.67 1.69 2wk1A1 ARG 253 HG3 0.01 -0.06 0.07 -0.04 1.67 1.65 2wk1A1 ARG 253 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.19 2wk1A1 ARG 253 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 2wk1A1 ASP 254 H 0.05 -0.13 -0.19 -0.55 8.40 7.58 2wk1A1 ASP 254 HA 0.07 0.11 1.03 -0.75 4.63 5.09 2wk1A1 ASP 254 HB2 0.05 0.04 0.19 -0.04 2.71 2.95 2wk1A1 ASP 254 HB3 0.06 -0.02 0.13 -0.04 2.70 2.83 2wk1A1 GLY 255 H 0.07 -0.07 0.21 -0.55 8.43 8.09 2wk1A1 GLY 255 HA2 0.12 0.17 0.41 -0.51 4.01 4.20 2wk1A1 GLY 255 HA3 0.08 0.05 0.40 -0.51 4.01 4.03 2wk1A1 VAL 256 H 0.11 0.53 0.36 -0.55 8.24 8.70 2wk1A1 VAL 256 HA 0.13 0.24 0.80 -0.75 4.13 4.56 2wk1A1 VAL 256 HB -0.06 0.06 -0.02 -0.04 2.12 2.06 2wk1A1 VAL 256 HG13 0.01 -0.02 -0.28 -0.04 0.97 0.63 2wk1A1 VAL 256 HG23 -0.32 -0.02 -0.14 -0.04 0.95 0.43 2wk1A1 TYR 257 H 0.09 0.58 0.40 -0.55 8.29 8.81 2wk1A1 TYR 257 HA 0.08 0.14 0.81 -0.75 4.56 4.83 2wk1A1 TYR 257 HB2 0.01 0.14 0.12 -0.04 3.06 3.29 2wk1A1 TYR 257 HB3 0.00 -0.09 -0.12 -0.04 2.98 2.73 2wk1A1 TYR 257 HD2 0.11 0.01 -0.22 -0.04 7.15 7.01 2wk1A1 TYR 257 HE2 0.05 0.07 -0.16 -0.04 6.85 6.76 2wk1A1 TRP 258 H 0.10 0.59 0.40 -0.55 7.97 8.51 2wk1A1 TRP 258 HA -0.18 0.19 0.65 -0.75 4.62 4.53 2wk1A1 TRP 258 HB2 -0.06 0.10 -0.10 -0.04 3.23 3.13 2wk1A1 TRP 258 HB3 -0.08 -0.05 -0.24 -0.04 3.23 2.82 2wk1A1 TRP 258 HD1 0.02 0.12 -0.54 -0.04 7.22 6.78 2wk1A1 TRP 258 HE1 0.16 0.02 -0.15 -0.04 10.20 10.18 2wk1A1 TRP 258 HE3 -0.06 -0.08 -0.20 -0.04 7.59 7.21 2wk1A1 TRP 258 HZ2 -0.63 0.04 -0.09 -0.04 7.44 6.72 2wk1A1 TRP 258 HZ3 -0.07 -0.09 -0.13 -0.04 7.13 6.80 2wk1A1 TRP 258 HH2 -0.18 -0.04 -0.08 -0.04 7.19 6.85 2wk1A1 GLN 259 H 0.21 0.21 0.14 -0.55 8.47 8.48 2wk1A1 GLN 259 HA -0.24 0.33 1.01 -0.75 4.36 4.71 2wk1A1 GLN 259 HB2 -0.04 -0.05 -0.04 -0.04 2.15 1.98 2wk1A1 GLN 259 HB3 0.00 -0.09 0.05 -0.04 2.02 1.94 2wk1A1 GLN 259 HG2 -0.18 0.03 -0.29 -0.04 2.40 1.92 2wk1A1 GLN 259 HG3 -0.73 0.26 -0.17 -0.04 2.39 1.70 2wk1A1 GLN 259 HE21 -0.04 -0.08 -0.00 -0.04 6.97 6.80 2wk1A1 GLN 259 HE22 -0.37 0.51 0.06 -0.04 7.69 7.85 2wk1A1 ARG 260 H -0.12 0.67 0.18 -0.55 8.46 8.64 2wk1A1 ARG 260 HA 0.29 -0.01 0.64 -0.75 4.34 4.51 2wk1A1 ARG 260 HB2 0.06 0.00 -0.05 -0.04 1.90 1.87 2wk1A1 ARG 260 HB3 -0.06 0.00 0.08 -0.04 1.80 1.78 2wk1A1 ARG 260 HG2 0.05 -0.20 -0.30 -0.04 1.67 1.18 2wk1A1 ARG 260 HG3 0.21 0.00 -0.00 -0.04 1.67 1.84 2wk1A1 ARG 260 HD2 -0.20 0.00 -0.13 -0.04 3.22 2.85 2wk1A1 ARG 260 HD3 -0.10 0.07 -0.53 -0.04 3.22 2.61 2wk1A1 THR 261 H 0.10 0.08 0.23 -0.55 8.28 8.14 2wk1A1 THR 261 HA -0.00 0.23 1.03 -0.75 4.39 4.90 2wk1A1 THR 261 HB 0.01 0.00 0.12 -0.04 4.32 4.42 2wk1A1 THR 261 HG23 0.02 0.04 -0.14 -0.04 1.22 1.10 2wk1A1 ARG 262 H 0.07 0.16 0.02 -0.55 8.46 8.15 2wk1A1 ARG 262 HA 0.02 0.23 0.56 -0.75 4.34 4.39