============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 5 1.000 3.919 -10.315 33.000 -99.200 -91.000 PHE 33 1.000 8.905 -9.238 30.342 -99.200 -91.000 TYR 41 0.840 14.512 -3.702 23.765 -99.200 -91.000 TYR 55 0.840 18.259 4.106 38.037 -99.200 -91.000 HIS 63 0.900 15.200 1.894 44.269 -99.200 -91.000 HIS 65 0.900 25.324 8.536 40.698 -99.200 -91.000 TYR 79 0.840 19.887 -9.162 50.508 -99.200 -91.000 TRP 80 1.040 18.568 -9.054 43.434 -99.200 -91.000 TRP6 80 1.020 17.925 -7.069 42.348 -99.200 -91.000 TYR 82 0.840 10.089 -7.681 48.087 -99.200 -91.000 PHE 92 1.000 6.392 -6.262 33.196 -99.200 -91.000 PHE 96 1.000 2.304 -3.092 34.759 -99.200 -91.000 HIS 106 0.900 7.443 3.650 39.906 -99.200 -91.000 TRP 121 1.040 20.737 2.461 33.841 -99.200 -91.000 TRP6 121 1.020 22.832 2.744 32.772 -99.200 -91.000 HIS 124 0.900 25.928 -1.906 30.948 -99.200 -91.000 TRP 135 1.040 20.984 -10.193 35.267 -99.200 -91.000 TRP6 135 1.020 21.528 -10.344 37.546 -99.200 -91.000 PHE 144 1.000 27.379 -7.426 34.060 -99.200 -91.000 PHE 147 1.000 27.555 1.700 34.988 -99.200 -91.000 TRP 152 1.040 26.966 5.326 31.203 -99.200 -91.000 TRP6 152 1.020 26.193 3.796 29.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d0wA1 ALA 1 HA -0.05 -0.13 0.20 -0.75 4.34 3.60 2d0wA1 ALA 1 HB3 -0.06 -0.04 0.05 -0.04 1.41 1.32 2d0wA1 GLN 2 H -0.07 -0.04 0.10 -0.55 8.47 7.91 2d0wA1 GLN 2 HA -0.12 0.14 0.55 -0.75 4.36 4.18 2d0wA1 GLN 2 HB2 -0.10 0.19 -0.00 -0.04 2.15 2.19 2d0wA1 GLN 2 HB3 -0.06 -0.08 0.13 -0.04 2.02 1.98 2d0wA1 GLN 2 HG2 -0.05 -0.06 0.11 -0.04 2.40 2.36 2d0wA1 GLN 2 HG3 -0.08 0.00 0.03 -0.04 2.39 2.30 2d0wA1 GLN 2 HE21 -0.04 -0.07 -0.00 -0.04 6.97 6.82 2d0wA1 GLN 2 HE22 -0.08 0.11 -0.09 -0.04 7.69 7.59 2d0wA1 GLU 3 H -0.27 0.46 0.29 -0.55 8.60 8.54 2d0wA1 GLU 3 HA -0.35 0.07 0.69 -0.75 4.29 3.95 2d0wA1 GLU 3 HB2 -1.02 -0.05 0.01 -0.04 2.09 0.99 2d0wA1 GLU 3 HB3 -1.02 -0.05 -0.08 -0.04 1.99 0.80 2d0wA1 GLU 3 HG2 -0.35 0.13 -0.36 -0.04 2.34 1.72 2d0wA1 GLU 3 HG3 -0.51 -0.11 -0.12 -0.04 2.34 1.56 2d0wA1 VAL 4 H -0.36 0.19 0.12 -0.55 8.24 7.64 2d0wA1 VAL 4 HA -0.25 0.12 0.82 -0.75 4.13 4.07 2d0wA1 VAL 4 HB -0.15 -0.01 0.12 -0.04 2.12 2.03 2d0wA1 VAL 4 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.73 2d0wA1 VAL 4 HG23 -0.12 0.03 -0.08 -0.04 0.95 0.74 2d0wA1 PHE 5 H -0.03 0.16 0.10 -0.55 8.34 8.03 2d0wA1 PHE 5 HA 0.00 0.19 0.84 -0.75 4.62 4.90 2d0wA1 PHE 5 HB2 -0.04 -0.03 0.10 -0.04 3.15 3.14 2d0wA1 PHE 5 HB3 0.07 0.02 0.01 -0.04 3.06 3.11 2d0wA1 PHE 5 HD2 0.05 0.00 -0.02 -0.04 7.28 7.27 2d0wA1 PHE 5 HE2 -0.22 0.00 -0.03 -0.04 7.38 7.09 2d0wA1 PHE 5 HZ -0.56 0.06 -0.08 -0.04 7.32 6.69 2d0wA1 ARG 6 H 0.15 0.25 0.15 -0.55 8.46 8.45 2d0wA1 ARG 6 HA 0.05 0.15 0.80 -0.75 4.34 4.59 2d0wA1 ARG 6 HB2 0.03 -0.01 -0.13 -0.04 1.90 1.74 2d0wA1 ARG 6 HB3 0.02 -0.00 -0.29 -0.04 1.80 1.49 2d0wA1 ARG 6 HG2 0.01 0.01 -0.39 -0.04 1.67 1.26 2d0wA1 ARG 6 HG3 -0.01 0.01 -0.36 -0.04 1.67 1.27 2d0wA1 ARG 6 HD2 -0.01 -0.05 -0.08 -0.04 3.22 3.04 2d0wA1 ARG 6 HD3 0.00 0.44 -0.05 -0.04 3.22 3.57 2d0wA1 ASN 7 H 0.03 0.81 0.06 -0.55 8.53 8.88 2d0wA1 ASN 7 HA 0.02 0.10 0.44 -0.75 4.76 4.56 2d0wA1 ASN 7 HB2 0.02 0.17 0.09 -0.04 2.88 3.13 2d0wA1 ASN 7 HB3 0.01 -0.32 0.18 -0.04 2.79 2.62 2d0wA1 ASN 7 HD21 -0.01 0.18 -0.10 -0.04 7.03 7.06 2d0wA1 ASN 7 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 2d0wA1 THR 8 H -0.04 0.26 0.11 -0.55 8.28 8.05 2d0wA1 THR 8 HA -0.05 0.05 0.38 -0.75 4.39 4.02 2d0wA1 THR 8 HB -0.24 0.15 0.13 -0.04 4.32 4.31 2d0wA1 THR 8 HG23 -0.54 -0.02 -0.10 -0.04 1.22 0.52 2d0wA1 VAL 9 H -0.11 0.11 -0.19 -0.55 8.24 7.50 2d0wA1 VAL 9 HA 0.01 0.21 0.66 -0.75 4.13 4.25 2d0wA1 VAL 9 HB -0.01 0.04 -0.06 -0.04 2.12 2.04 2d0wA1 VAL 9 HG13 0.12 0.00 -0.02 -0.04 0.97 1.03 2d0wA1 VAL 9 HG23 -0.18 -0.00 -0.07 -0.04 0.95 0.65 2d0wA1 THR 10 H -0.01 -0.04 -0.14 -0.55 8.28 7.54 2d0wA1 THR 10 HA 0.02 0.38 1.13 -0.75 4.39 5.17 2d0wA1 THR 10 HB 0.01 0.03 -0.02 -0.04 4.32 4.29 2d0wA1 THR 10 HG23 0.01 -0.22 0.00 -0.04 1.22 0.97 2d0wA1 GLY 11 H 0.01 0.54 -0.01 -0.55 8.43 8.42 2d0wA1 GLY 11 HA2 0.01 0.06 0.19 -0.51 4.01 3.76 2d0wA1 GLY 11 HA3 0.01 0.14 0.60 -0.51 4.01 4.25 2d0wA1 GLU 12 H 0.01 -0.03 -0.23 -0.55 8.60 7.80 2d0wA1 GLU 12 HA 0.01 0.10 0.49 -0.75 4.29 4.15 2d0wA1 GLU 12 HB2 0.01 0.03 0.02 -0.04 2.09 2.12 2d0wA1 GLU 12 HB3 0.02 -0.06 0.04 -0.04 1.99 1.95 2d0wA1 GLU 12 HG2 0.02 0.24 -0.16 -0.04 2.34 2.40 2d0wA1 GLU 12 HG3 0.01 -0.05 0.07 -0.04 2.34 2.34 2d0wA1 ALA 13 H 0.01 0.11 0.16 -0.55 8.40 8.14 2d0wA1 ALA 13 HA 0.02 0.16 0.53 -0.75 4.34 4.30 2d0wA1 ALA 13 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2d0wA1 LEU 14 H 0.06 0.67 0.30 -0.55 8.37 8.85 2d0wA1 LEU 14 HA 0.05 0.12 0.73 -0.75 4.35 4.49 2d0wA1 LEU 14 HB2 0.07 0.04 -0.22 -0.04 1.64 1.49 2d0wA1 LEU 14 HB3 -0.16 -0.08 -0.16 -0.04 1.64 1.21 2d0wA1 LEU 14 HG 0.12 0.01 -0.14 -0.04 1.64 1.59 2d0wA1 LEU 14 HD13 0.07 0.02 -0.10 -0.04 0.93 0.87 2d0wA1 LEU 14 HD23 0.02 0.01 -0.19 -0.04 0.89 0.69 2d0wA1 ASP 15 H 0.07 0.22 -0.00 -0.55 8.40 8.14 2d0wA1 ASP 15 HA 0.03 0.17 0.81 -0.75 4.63 4.88 2d0wA1 ASP 15 HB2 0.04 0.08 -0.00 -0.04 2.71 2.79 2d0wA1 ASP 15 HB3 0.07 0.05 0.14 -0.04 2.70 2.92 2d0wA1 VAL 16 H -0.04 0.41 -0.08 -0.55 8.24 7.99 2d0wA1 VAL 16 HA -0.28 0.06 0.25 -0.75 4.13 3.41 2d0wA1 VAL 16 HB 0.02 0.01 0.13 -0.04 2.12 2.23 2d0wA1 VAL 16 HG13 -0.04 0.02 -0.10 -0.04 0.97 0.82 2d0wA1 VAL 16 HG23 -0.53 0.04 -0.04 -0.04 0.95 0.38 2d0wA1 GLU 17 H 0.05 0.11 -0.05 -0.55 8.60 8.16 2d0wA1 GLU 17 HA 0.08 0.12 0.30 -0.75 4.29 4.03 2d0wA1 GLU 17 HB2 0.04 0.02 -0.06 -0.04 2.09 2.06 2d0wA1 GLU 17 HB3 0.05 0.04 0.05 -0.04 1.99 2.09 2d0wA1 GLU 17 HG2 0.05 -0.15 0.12 -0.04 2.34 2.32 2d0wA1 GLU 17 HG3 0.04 0.04 0.03 -0.04 2.34 2.41 2d0wA1 GLY 18 H 0.07 -0.00 -0.47 -0.55 8.43 7.48 2d0wA1 GLY 18 HA2 0.05 0.08 0.45 -0.51 4.01 4.07 2d0wA1 GLY 18 HA3 0.06 -0.05 0.24 -0.51 4.01 3.75 2d0wA1 GLN 19 H 0.16 0.24 -0.18 -0.55 8.47 8.15 2d0wA1 GLN 19 HA 0.07 0.13 0.56 -0.75 4.36 4.36 2d0wA1 GLN 19 HB2 0.35 0.06 -0.02 -0.04 2.15 2.49 2d0wA1 GLN 19 HB3 0.08 -0.09 -0.14 -0.04 2.02 1.83 2d0wA1 GLN 19 HG2 0.09 -0.05 -0.16 -0.04 2.40 2.24 2d0wA1 GLN 19 HG3 0.13 -0.09 -0.05 -0.04 2.39 2.34 2d0wA1 GLN 19 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2d0wA1 GLN 19 HE22 0.04 0.00 -0.13 -0.04 7.69 7.56 2d0wA1 ALA 20 H 0.29 0.44 0.09 -0.55 8.40 8.68 2d0wA1 ALA 20 HA 0.05 0.23 0.44 -0.75 4.34 4.31 2d0wA1 ALA 20 HB3 0.25 -0.06 0.07 -0.04 1.41 1.64 2d0wA1 PRO 21 HA 0.02 0.04 0.45 -0.51 4.44 4.43 2d0wA1 PRO 21 HB2 0.02 0.00 -0.05 -0.04 2.28 2.21 2d0wA1 PRO 21 HB3 0.01 -0.07 0.04 -0.04 2.02 1.96 2d0wA1 PRO 21 HG2 -0.00 -0.16 -0.69 -0.04 2.03 1.13 2d0wA1 PRO 21 HG3 -0.02 0.20 -0.18 -0.04 2.03 1.99 2d0wA1 PRO 21 HD2 0.02 0.13 0.14 -0.04 3.68 3.92 2d0wA1 PRO 21 HD3 -0.05 0.28 0.04 -0.04 3.65 3.89 2d0wA1 LYS 22 H 0.02 0.09 0.15 -0.55 8.42 8.12 2d0wA1 LYS 22 HA 0.04 0.19 0.48 -0.75 4.32 4.27 2d0wA1 LYS 22 HB2 0.02 -0.01 0.16 -0.04 1.87 2.00 2d0wA1 LYS 22 HB3 0.02 -0.06 -0.03 -0.04 1.79 1.68 2d0wA1 LYS 22 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 2d0wA1 LYS 22 HG3 0.02 -0.04 0.06 -0.04 1.46 1.47 2d0wA1 LYS 22 HD2 0.03 0.12 -0.07 -0.04 1.69 1.74 2d0wA1 LYS 22 HD3 0.02 -0.01 0.01 -0.04 1.68 1.67 2d0wA1 LYS 22 HE2 0.03 0.18 -0.00 -0.04 2.99 3.16 2d0wA1 LYS 22 HE3 0.02 -0.06 0.01 -0.04 2.99 2.92 2d0wA1 GLU 23 H 0.02 0.05 -0.13 -0.55 8.60 7.99 2d0wA1 GLU 23 HA 0.03 0.07 0.51 -0.75 4.29 4.15 2d0wA1 GLU 23 HB2 0.02 0.02 0.00 -0.04 2.09 2.09 2d0wA1 GLU 23 HB3 0.02 -0.02 0.08 -0.04 1.99 2.02 2d0wA1 GLU 23 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 2d0wA1 GLU 23 HG3 0.02 0.03 -0.03 -0.04 2.34 2.32 2d0wA1 GLY 24 H 0.03 0.15 0.17 -0.55 8.43 8.23 2d0wA1 GLY 24 HA2 0.04 0.05 0.27 -0.51 4.01 3.86 2d0wA1 GLY 24 HA3 0.04 0.04 0.28 -0.51 4.01 3.86 2d0wA1 ARG 25 H 0.04 0.16 -0.11 -0.55 8.46 7.99 2d0wA1 ARG 25 HA 0.06 0.14 0.98 -0.75 4.34 4.76 2d0wA1 ARG 25 HB2 0.05 0.02 -0.09 -0.04 1.90 1.84 2d0wA1 ARG 25 HB3 0.06 0.01 0.05 -0.04 1.80 1.88 2d0wA1 ARG 25 HG2 0.05 -0.15 -0.47 -0.04 1.67 1.07 2d0wA1 ARG 25 HG3 0.04 0.13 -0.04 -0.04 1.67 1.76 2d0wA1 ARG 25 HD2 0.08 -0.15 -0.10 -0.04 3.22 3.02 2d0wA1 ARG 25 HD3 0.06 0.54 -0.10 -0.04 3.22 3.68 2d0wA1 ASP 26 H 0.04 -0.01 -0.00 -0.55 8.40 7.87 2d0wA1 ASP 26 HA 0.03 0.21 0.49 -0.75 4.63 4.61 2d0wA1 ASP 26 HB2 0.03 0.05 0.08 -0.04 2.71 2.82 2d0wA1 ASP 26 HB3 0.03 -0.05 0.18 -0.04 2.70 2.82 2d0wA1 THR 27 H 0.04 0.41 -0.26 -0.55 8.28 7.91 2d0wA1 THR 27 HA 0.04 0.34 0.93 -0.75 4.39 4.94 2d0wA1 THR 27 HB 0.09 0.08 0.10 -0.04 4.32 4.54 2d0wA1 THR 27 HG23 0.07 0.02 -0.26 -0.04 1.22 1.01 2d0wA1 PRO 28 HA 0.01 0.14 0.50 -0.51 4.44 4.58 2d0wA1 PRO 28 HB2 0.02 -0.02 0.05 -0.04 2.28 2.29 2d0wA1 PRO 28 HB3 0.02 0.09 0.09 -0.04 2.02 2.18 2d0wA1 PRO 28 HG2 0.04 0.08 0.09 -0.04 2.03 2.20 2d0wA1 PRO 28 HG3 0.03 0.10 0.07 -0.04 2.03 2.18 2d0wA1 PRO 28 HD2 0.06 0.07 0.21 -0.04 3.68 3.98 2d0wA1 PRO 28 HD3 0.04 0.21 0.21 -0.04 3.65 4.07 2d0wA1 ALA 29 H -0.02 0.12 -0.25 -0.55 8.40 7.70 2d0wA1 ALA 29 HA -0.15 0.12 0.36 -0.75 4.34 3.93 2d0wA1 ALA 29 HB3 -0.57 0.01 -0.00 -0.04 1.41 0.81 2d0wA1 VAL 30 H -0.02 0.07 -0.25 -0.55 8.24 7.49 2d0wA1 VAL 30 HA 0.03 0.07 0.40 -0.75 4.13 3.87 2d0wA1 VAL 30 HB 0.03 0.07 0.13 -0.04 2.12 2.30 2d0wA1 VAL 30 HG13 0.06 -0.00 -0.03 -0.04 0.97 0.96 2d0wA1 VAL 30 HG23 0.03 0.02 -0.12 -0.04 0.95 0.84 2d0wA1 LYS 31 H 0.01 0.43 -0.15 -0.55 8.42 8.16 2d0wA1 LYS 31 HA 0.02 0.05 0.39 -0.75 4.32 4.02 2d0wA1 LYS 31 HB2 0.01 0.04 0.14 -0.04 1.87 2.01 2d0wA1 LYS 31 HB3 0.00 0.01 0.03 -0.04 1.79 1.78 2d0wA1 LYS 31 HG2 0.02 0.00 0.02 -0.04 1.46 1.45 2d0wA1 LYS 31 HG3 0.02 0.04 0.06 -0.04 1.46 1.54 2d0wA1 LYS 31 HD2 0.02 -0.05 -0.11 -0.04 1.69 1.50 2d0wA1 LYS 31 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.54 2d0wA1 LYS 31 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2d0wA1 LYS 31 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 2d0wA1 GLN 32 H -0.00 0.45 -0.15 -0.55 8.47 8.22 2d0wA1 GLN 32 HA -0.02 0.07 0.45 -0.75 4.36 4.10 2d0wA1 GLN 32 HB2 -0.01 -0.01 0.11 -0.04 2.15 2.20 2d0wA1 GLN 32 HB3 -0.01 0.04 0.16 -0.04 2.02 2.16 2d0wA1 GLN 32 HG2 -0.02 -0.05 -0.16 -0.04 2.40 2.13 2d0wA1 GLN 32 HG3 -0.02 0.00 0.04 -0.04 2.39 2.37 2d0wA1 GLN 32 HE21 0.02 -0.07 -0.16 -0.04 6.97 6.71 2d0wA1 GLN 32 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.55 2d0wA1 PHE 33 H 0.09 0.48 -0.10 -0.55 8.34 8.25 2d0wA1 PHE 33 HA -0.07 0.03 0.48 -0.75 4.62 4.30 2d0wA1 PHE 33 HB2 -0.12 0.02 0.09 -0.04 3.15 3.10 2d0wA1 PHE 33 HB3 -0.13 0.03 0.13 -0.04 3.06 3.06 2d0wA1 PHE 33 HD2 -0.22 0.02 -0.53 -0.04 7.28 6.51 2d0wA1 PHE 33 HE2 -1.04 0.02 -0.26 -0.04 7.38 6.06 2d0wA1 PHE 33 HZ -0.29 0.03 -0.08 -0.04 7.32 6.94 2d0wA1 MET 34 H 0.04 0.70 -0.11 -0.55 8.47 8.56 2d0wA1 MET 34 HA -0.00 0.00 0.34 -0.75 4.52 4.11 2d0wA1 MET 34 HB2 0.02 0.08 0.10 -0.04 2.15 2.31 2d0wA1 MET 34 HB3 0.05 -0.04 0.09 -0.04 2.03 2.08 2d0wA1 MET 34 HG2 0.10 0.19 0.08 -0.04 2.63 2.96 2d0wA1 MET 34 HG3 0.07 -0.05 -0.01 -0.04 2.56 2.53 2d0wA1 MET 34 HE3 -0.04 -0.01 -0.05 -0.04 2.10 1.96 2d0wA1 GLN 35 H -0.08 0.28 -0.38 -0.55 8.47 7.74 2d0wA1 GLN 35 HA -0.11 0.05 0.52 -0.75 4.36 4.07 2d0wA1 GLN 35 HB2 -0.05 -0.07 0.03 -0.04 2.15 2.02 2d0wA1 GLN 35 HB3 -0.06 0.08 0.18 -0.04 2.02 2.17 2d0wA1 GLN 35 HG2 -0.07 0.02 -0.38 -0.04 2.40 1.92 2d0wA1 GLN 35 HG3 -0.07 0.09 -0.10 -0.04 2.39 2.27 2d0wA1 GLN 35 HE21 -0.03 -0.07 -0.03 -0.04 6.97 6.81 2d0wA1 GLN 35 HE22 -0.04 0.03 0.01 -0.04 7.69 7.64 2d0wA1 THR 36 H -0.17 0.46 0.09 -0.55 8.28 8.11 2d0wA1 THR 36 HA -0.13 0.19 0.59 -0.75 4.39 4.29 2d0wA1 THR 36 HB -0.09 0.18 0.15 -0.04 4.32 4.52 2d0wA1 THR 36 HG23 -0.06 -0.06 -0.07 -0.04 1.22 0.99 2d0wA1 GLY 37 H -0.51 0.63 0.16 -0.55 8.43 8.16 2d0wA1 GLY 37 HA2 -1.00 0.03 0.33 -0.51 4.01 2.86 2d0wA1 GLY 37 HA3 -0.30 0.08 0.64 -0.51 4.01 3.92 2d0wA1 VAL 38 H -0.10 0.12 -0.33 -0.55 8.24 7.37 2d0wA1 VAL 38 HA 0.13 0.11 0.94 -0.75 4.13 4.56 2d0wA1 VAL 38 HB 0.01 -0.01 -0.01 -0.04 2.12 2.08 2d0wA1 VAL 38 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.83 2d0wA1 VAL 38 HG23 0.00 0.04 -0.11 -0.04 0.95 0.85 2d0wA1 ASP 39 H 0.17 0.19 0.09 -0.55 8.40 8.31 2d0wA1 ASP 39 HA 0.10 0.15 0.58 -0.75 4.63 4.71 2d0wA1 ASP 39 HB2 -0.02 0.05 0.04 -0.04 2.71 2.74 2d0wA1 ASP 39 HB3 0.07 0.02 0.21 -0.04 2.70 2.96 2d0wA1 PRO 40 HA 0.05 0.17 0.38 -0.51 4.44 4.53 2d0wA1 PRO 40 HB2 -0.03 -0.07 0.08 -0.04 2.28 2.22 2d0wA1 PRO 40 HB3 -0.01 0.08 0.08 -0.04 2.02 2.13 2d0wA1 PRO 40 HG2 -0.33 -0.09 0.06 -0.04 2.03 1.62 2d0wA1 PRO 40 HG3 -0.08 0.08 0.13 -0.04 2.03 2.11 2d0wA1 PRO 40 HD2 -0.17 0.04 0.23 -0.04 3.68 3.74 2d0wA1 PRO 40 HD3 0.02 0.47 0.33 -0.04 3.65 4.43 2d0wA1 TYR 41 H -0.02 0.07 -0.40 -0.55 8.29 7.39 2d0wA1 TYR 41 HA 0.06 0.18 0.71 -0.75 4.56 4.76 2d0wA1 TYR 41 HB2 0.03 0.11 -0.11 -0.04 3.06 3.05 2d0wA1 TYR 41 HB3 0.05 -0.00 0.03 -0.04 2.98 3.01 2d0wA1 TYR 41 HD2 0.03 0.07 -0.34 -0.04 7.15 6.86 2d0wA1 TYR 41 HE2 0.02 0.03 -0.14 -0.04 6.85 6.72 2d0wA1 VAL 42 H 0.14 0.30 -0.24 -0.55 8.24 7.90 2d0wA1 VAL 42 HA 0.16 -0.03 0.45 -0.75 4.13 3.95 2d0wA1 VAL 42 HB 0.15 0.07 0.16 -0.04 2.12 2.46 2d0wA1 VAL 42 HG13 0.25 0.04 -0.06 -0.04 0.97 1.15 2d0wA1 VAL 42 HG23 0.11 -0.02 0.02 -0.04 0.95 1.02 2d0wA1 GLU 43 H 0.19 0.17 0.16 -0.55 8.60 8.57 2d0wA1 GLU 43 HA 0.22 0.04 0.25 -0.75 4.29 4.05 2d0wA1 GLU 43 HB2 0.19 0.07 -0.32 -0.04 2.09 1.99 2d0wA1 GLU 43 HB3 0.20 -0.01 0.15 -0.04 1.99 2.28 2d0wA1 GLU 43 HG2 0.33 -0.03 -0.11 -0.04 2.34 2.48 2d0wA1 GLU 43 HG3 0.35 0.01 -0.06 -0.04 2.34 2.60 2d0wA1 VAL 44 H 0.14 0.50 -0.57 -0.55 8.24 7.76 2d0wA1 VAL 44 HA 0.10 0.13 0.82 -0.75 4.13 4.43 2d0wA1 VAL 44 HB 0.11 -0.04 0.19 -0.04 2.12 2.34 2d0wA1 VAL 44 HG13 0.07 -0.05 0.08 -0.04 0.97 1.02 2d0wA1 VAL 44 HG23 0.16 0.03 -0.04 -0.04 0.95 1.06 2d0wA1 ALA 45 H 0.09 0.27 0.04 -0.55 8.40 8.25 2d0wA1 ALA 45 HA 0.08 0.04 0.21 -0.75 4.34 3.91 2d0wA1 ALA 45 HB3 0.10 0.03 0.08 -0.04 1.41 1.57 2d0wA1 GLY 46 H 0.04 0.07 -0.43 -0.55 8.43 7.56 2d0wA1 GLY 46 HA2 0.02 0.33 0.05 -0.51 4.01 3.89 2d0wA1 GLY 46 HA3 0.00 0.18 -0.33 -0.51 4.01 3.36 2d0wA1 CYS 47 H -0.01 0.43 -0.29 -0.55 8.50 8.08 2d0wA1 CYS 47 HA -0.14 0.06 0.54 -0.75 4.58 4.28 2d0wA1 CYS 47 HB2 -0.04 0.23 0.07 -0.04 2.97 3.19 2d0wA1 CYS 47 HB3 -0.29 -0.12 0.10 -0.04 2.97 2.62 2d0wA1 LEU 48 H 0.07 0.51 -0.31 -0.55 8.37 8.10 2d0wA1 LEU 48 HA 0.13 0.00 0.31 -0.75 4.35 4.04 2d0wA1 LEU 48 HB2 0.37 0.16 0.09 -0.04 1.64 2.22 2d0wA1 LEU 48 HB3 0.31 -0.06 -0.05 -0.04 1.64 1.80 2d0wA1 LEU 48 HG 0.07 0.14 -0.09 -0.04 1.64 1.71 2d0wA1 LEU 48 HD13 -0.40 -0.01 -0.07 -0.04 0.93 0.40 2d0wA1 LEU 48 HD23 0.11 -0.04 -0.22 -0.04 0.89 0.71 2d0wA1 PRO 49 HA 0.05 0.03 0.47 -0.51 4.44 4.47 2d0wA1 PRO 49 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.23 2d0wA1 PRO 49 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 2d0wA1 PRO 49 HG2 -0.00 0.16 -0.21 -0.04 2.03 1.94 2d0wA1 PRO 49 HG3 0.03 0.02 0.02 -0.04 2.03 2.05 2d0wA1 PRO 49 HD2 0.06 0.28 -0.19 -0.04 3.68 3.79 2d0wA1 PRO 49 HD3 0.24 0.18 0.08 -0.04 3.65 4.11 2d0wA1 LYS 50 H -0.04 0.26 -0.31 -0.55 8.42 7.77 2d0wA1 LYS 50 HA -0.07 0.06 0.55 -0.75 4.32 4.10 2d0wA1 LYS 50 HB2 -0.05 0.04 0.07 -0.04 1.87 1.88 2d0wA1 LYS 50 HB3 -0.07 0.11 0.08 -0.04 1.79 1.87 2d0wA1 LYS 50 HG2 -0.04 -0.03 -0.04 -0.04 1.46 1.31 2d0wA1 LYS 50 HG3 -0.04 -0.04 -0.17 -0.04 1.46 1.17 2d0wA1 LYS 50 HD2 -0.04 0.01 0.04 -0.04 1.69 1.66 2d0wA1 LYS 50 HD3 -0.03 0.03 0.00 -0.04 1.68 1.63 2d0wA1 LYS 50 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2d0wA1 LYS 50 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2d0wA1 GLY 51 H -0.06 0.46 -0.13 -0.55 8.43 8.16 2d0wA1 GLY 51 HA2 -0.01 -0.09 0.06 -0.51 4.01 3.46 2d0wA1 GLY 51 HA3 0.04 0.24 0.18 -0.51 4.01 3.96 2d0wA1 GLU 52 H -0.56 0.68 -0.14 -0.55 8.60 8.03 2d0wA1 GLU 52 HA -1.64 0.00 0.35 -0.75 4.29 2.26 2d0wA1 GLU 52 HB2 -2.78 0.01 0.05 -0.04 2.09 -0.68 2d0wA1 GLU 52 HB3 -0.64 0.11 0.14 -0.04 1.99 1.56 2d0wA1 GLU 52 HG2 -0.32 -0.03 -0.29 -0.04 2.34 1.66 2d0wA1 GLU 52 HG3 -0.76 0.00 0.01 -0.04 2.34 1.55 2d0wA1 GLU 53 H -0.22 0.60 -0.10 -0.55 8.60 8.34 2d0wA1 GLU 53 HA -0.08 0.01 0.43 -0.75 4.29 3.89 2d0wA1 GLU 53 HB2 -0.05 -0.04 0.02 -0.04 2.09 1.97 2d0wA1 GLU 53 HB3 -0.06 -0.01 0.09 -0.04 1.99 1.97 2d0wA1 GLU 53 HG2 -0.09 0.19 0.31 -0.04 2.34 2.71 2d0wA1 GLU 53 HG3 -0.06 -0.03 0.05 -0.04 2.34 2.26 2d0wA1 ILE 54 H -0.08 0.55 -0.15 -0.55 8.25 8.02 2d0wA1 ILE 54 HA -0.04 0.02 0.44 -0.75 4.18 3.84 2d0wA1 ILE 54 HB -0.01 0.16 0.16 -0.04 1.89 2.16 2d0wA1 ILE 54 HG12 -0.02 -0.04 0.01 -0.04 1.49 1.40 2d0wA1 ILE 54 HG13 -0.04 0.07 0.05 -0.04 1.21 1.25 2d0wA1 ILE 54 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2d0wA1 ILE 54 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 2d0wA1 TYR 55 H 0.04 0.60 -0.09 -0.55 8.29 8.29 2d0wA1 TYR 55 HA -0.00 -0.03 0.28 -0.75 4.56 4.05 2d0wA1 TYR 55 HB2 0.15 0.04 0.06 -0.04 3.06 3.26 2d0wA1 TYR 55 HB3 -0.12 0.13 0.15 -0.04 2.98 3.11 2d0wA1 TYR 55 HD2 0.12 0.04 -0.15 -0.04 7.15 7.11 2d0wA1 TYR 55 HE2 0.07 0.04 -0.10 -0.04 6.85 6.82 2d0wA1 LEU 56 H 0.03 0.64 -0.17 -0.55 8.37 8.33 2d0wA1 LEU 56 HA 0.04 -0.05 0.28 -0.75 4.35 3.87 2d0wA1 LEU 56 HB2 0.01 0.12 0.16 -0.04 1.64 1.89 2d0wA1 LEU 56 HB3 0.05 -0.06 -0.02 -0.04 1.64 1.57 2d0wA1 LEU 56 HG 0.11 0.18 0.06 -0.04 1.64 1.95 2d0wA1 LEU 56 HD13 0.08 -0.02 -0.05 -0.04 0.93 0.90 2d0wA1 LEU 56 HD23 0.29 -0.02 0.03 -0.04 0.89 1.15 2d0wA1 GLU 57 H -0.05 0.49 -0.19 -0.55 8.60 8.30 2d0wA1 GLU 57 HA -0.03 0.03 0.48 -0.75 4.29 4.02 2d0wA1 GLU 57 HB2 -0.04 0.14 0.18 -0.04 2.09 2.33 2d0wA1 GLU 57 HB3 -0.03 -0.05 0.03 -0.04 1.99 1.90 2d0wA1 GLU 57 HG2 -0.02 -0.01 0.04 -0.04 2.34 2.31 2d0wA1 GLU 57 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.27 2d0wA1 SER 58 H -0.13 0.36 -0.17 -0.55 8.46 7.98 2d0wA1 SER 58 HA -0.07 0.22 0.90 -0.75 4.49 4.79 2d0wA1 SER 58 HB2 -0.10 0.11 0.02 -0.04 3.95 3.93 2d0wA1 SER 58 HB3 -0.11 -0.02 0.02 -0.04 3.93 3.78 2d0wA1 CYS 59 H -0.30 0.48 0.09 -0.55 8.50 8.22 2d0wA1 CYS 59 HA -0.14 0.24 1.04 -0.75 4.58 4.97 2d0wA1 CYS 59 HB2 -1.01 0.08 0.00 -0.04 2.97 2.00 2d0wA1 CYS 59 HB3 -0.15 -0.04 0.02 -0.04 2.97 2.76 2d0wA1 SER 60 H -0.33 0.39 0.12 -0.55 8.46 8.09 2d0wA1 SER 60 HA -0.12 0.08 0.08 -0.75 4.49 3.79 2d0wA1 SER 60 HB2 0.19 -0.18 -0.50 -0.04 3.95 3.43 2d0wA1 SER 60 HB3 -0.13 0.09 -0.10 -0.04 3.93 3.75 2d0wA1 GLY 61 H -0.07 0.20 -0.32 -0.55 8.43 7.69 2d0wA1 GLY 61 HA2 -0.01 0.06 0.41 -0.51 4.01 3.96 2d0wA1 GLY 61 HA3 -0.03 0.09 0.22 -0.51 4.01 3.77 2d0wA1 CYS 62 H -0.07 0.27 -0.36 -0.55 8.50 7.80 2d0wA1 CYS 62 HA -0.08 0.10 1.00 -0.75 4.58 4.84 2d0wA1 CYS 62 HB2 -0.20 0.15 0.05 -0.04 2.97 2.93 2d0wA1 CYS 62 HB3 -0.30 -0.07 -0.03 -0.04 2.97 2.53 2d0wA1 HIS 63 H 0.03 0.44 0.11 -0.55 8.41 8.45 2d0wA1 HIS 63 HA 0.05 0.25 0.57 -0.75 4.63 4.74 2d0wA1 HIS 63 HB2 0.07 0.07 -0.03 -0.04 3.26 3.33 2d0wA1 HIS 63 HB3 0.14 -0.04 0.02 -0.04 3.20 3.28 2d0wA1 HIS 63 HD2 -0.03 0.04 0.00 -0.04 6.97 6.94 2d0wA1 HIS 63 HE1 0.08 -0.05 -0.07 -0.04 7.75 7.66 2d0wA1 GLY 64 H 0.11 0.36 -0.12 -0.55 8.43 8.23 2d0wA1 GLY 64 HA2 0.17 0.15 0.27 -0.51 4.01 4.10 2d0wA1 GLY 64 HA3 0.17 0.02 0.53 -0.51 4.01 4.21 2d0wA1 HIS 65 H 0.51 0.18 0.14 -0.55 8.41 8.71 2d0wA1 HIS 65 HA 0.30 0.11 0.23 -0.75 4.63 4.51 2d0wA1 HIS 65 HB2 0.18 0.05 0.07 -0.04 3.26 3.52 2d0wA1 HIS 65 HB3 0.13 0.03 0.09 -0.04 3.20 3.40 2d0wA1 HIS 65 HD2 0.17 0.02 -0.08 -0.04 6.97 7.05 2d0wA1 HIS 65 HE1 0.08 0.04 0.01 -0.04 7.75 7.83 2d0wA1 ILE 66 H -0.24 -0.03 -0.14 -0.55 8.25 7.28 2d0wA1 ILE 66 HA -0.17 0.30 0.81 -0.75 4.18 4.37 2d0wA1 ILE 66 HB -0.05 0.10 0.16 -0.04 1.89 2.06 2d0wA1 ILE 66 HG12 -0.39 -0.06 0.01 -0.04 1.49 1.01 2d0wA1 ILE 66 HG13 -0.11 -0.02 -0.06 -0.04 1.21 0.98 2d0wA1 ILE 66 HG23 -0.24 -0.02 -0.13 -0.04 0.93 0.50 2d0wA1 ILE 66 HD13 0.02 0.01 0.02 -0.04 0.88 0.89 2d0wA1 GLY 67 H 0.11 0.35 -0.51 -0.55 8.43 7.83 2d0wA1 GLY 67 HA2 0.10 0.15 0.20 -0.51 4.01 3.96 2d0wA1 GLY 67 HA3 -0.17 0.12 0.48 -0.51 4.01 3.93 2d0wA1 GLU 68 H 0.01 -0.13 -0.20 -0.55 8.60 7.74 2d0wA1 GLU 68 HA -0.02 0.03 0.44 -0.75 4.29 3.98 2d0wA1 GLU 68 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 2d0wA1 GLU 68 HB3 0.00 -0.06 0.03 -0.04 1.99 1.92 2d0wA1 GLU 68 HG2 0.07 0.43 -0.10 -0.04 2.34 2.70 2d0wA1 GLU 68 HG3 0.09 -0.01 -0.01 -0.04 2.34 2.36 2d0wA1 GLY 69 H 0.08 0.34 -0.26 -0.55 8.43 8.05 2d0wA1 GLY 69 HA2 0.08 0.27 -0.05 -0.51 4.01 3.80 2d0wA1 GLY 69 HA3 0.03 0.03 0.63 -0.51 4.01 4.19 2d0wA1 LYS 70 H 0.00 0.65 0.02 -0.55 8.42 8.54 2d0wA1 LYS 70 HA 0.02 0.05 0.26 -0.75 4.32 3.89 2d0wA1 LYS 70 HB2 -0.01 0.13 -0.11 -0.04 1.87 1.85 2d0wA1 LYS 70 HB3 -0.00 -0.08 0.20 -0.04 1.79 1.86 2d0wA1 LYS 70 HG2 0.04 0.04 0.08 -0.04 1.46 1.58 2d0wA1 LYS 70 HG3 0.07 -0.14 -0.37 -0.04 1.46 0.98 2d0wA1 LYS 70 HD2 0.03 0.13 -0.06 -0.04 1.69 1.75 2d0wA1 LYS 70 HD3 0.01 0.01 0.06 -0.04 1.68 1.72 2d0wA1 LYS 70 HE2 0.05 -0.01 0.01 -0.04 2.99 3.00 2d0wA1 LYS 70 HE3 0.07 -0.11 0.01 -0.04 2.99 2.92 2d0wA1 VAL 71 H -0.03 0.16 0.23 -0.55 8.24 8.04 2d0wA1 VAL 71 HA -0.02 0.04 0.55 -0.75 4.13 3.94 2d0wA1 VAL 71 HB -0.03 -0.03 0.13 -0.04 2.12 2.15 2d0wA1 VAL 71 HG13 -0.03 0.02 0.15 -0.04 0.97 1.07 2d0wA1 VAL 71 HG23 -0.08 -0.03 -0.08 -0.04 0.95 0.72 2d0wA1 GLY 72 H -0.14 0.53 0.00 -0.55 8.43 8.28 2d0wA1 GLY 72 HA2 -0.06 0.11 0.65 -0.51 4.01 4.20 2d0wA1 GLY 72 HA3 -0.35 -0.03 0.15 -0.51 4.01 3.26 2d0wA1 PRO 73 HA 0.04 0.05 0.29 -0.51 4.44 4.31 2d0wA1 PRO 73 HB2 0.06 0.19 0.03 -0.04 2.28 2.51 2d0wA1 PRO 73 HB3 0.07 -0.02 0.11 -0.04 2.02 2.14 2d0wA1 PRO 73 HG2 0.28 0.05 -0.01 -0.04 2.03 2.31 2d0wA1 PRO 73 HG3 0.18 -0.02 0.06 -0.04 2.03 2.20 2d0wA1 PRO 73 HD2 0.15 0.05 0.15 -0.04 3.68 3.99 2d0wA1 PRO 73 HD3 0.08 0.13 0.18 -0.04 3.65 4.01 2d0wA1 GLY 74 H -0.01 0.05 0.14 -0.55 8.43 8.07 2d0wA1 GLY 74 HA2 0.01 0.18 0.26 -0.51 4.01 3.94 2d0wA1 GLY 74 HA3 -0.06 0.00 0.25 -0.51 4.01 3.69 2d0wA1 LEU 75 H -0.10 0.79 0.36 -0.55 8.37 8.88 2d0wA1 LEU 75 HA -0.43 0.17 0.83 -0.75 4.35 4.17 2d0wA1 LEU 75 HB2 -0.12 -0.01 0.06 -0.04 1.64 1.54 2d0wA1 LEU 75 HB3 -0.07 -0.02 0.12 -0.04 1.64 1.63 2d0wA1 LEU 75 HG -0.08 0.13 -0.14 -0.04 1.64 1.51 2d0wA1 LEU 75 HD13 -0.27 -0.02 -0.06 -0.04 0.93 0.53 2d0wA1 LEU 75 HD23 -0.11 0.01 -0.15 -0.04 0.89 0.61 2d0wA1 ASN 76 H -0.19 0.14 -0.03 -0.55 8.53 7.90 2d0wA1 ASN 76 HA -0.20 0.24 0.45 -0.75 4.76 4.50 2d0wA1 ASN 76 HB2 -0.14 0.27 0.08 -0.04 2.88 3.05 2d0wA1 ASN 76 HB3 -0.20 0.05 -0.06 -0.04 2.79 2.54 2d0wA1 ASN 76 HD21 -0.04 -0.08 -0.09 -0.04 7.03 6.77 2d0wA1 ASN 76 HD22 -0.07 0.14 -0.08 -0.04 7.74 7.69 2d0wA1 ASP 77 H -0.34 0.18 -0.36 -0.55 8.40 7.34 2d0wA1 ASP 77 HA -0.06 0.12 0.93 -0.75 4.63 4.87 2d0wA1 ASP 77 HB2 -0.06 -0.12 0.16 -0.04 2.71 2.65 2d0wA1 ASP 77 HB3 -0.09 0.06 -0.12 -0.04 2.70 2.52 2d0wA1 SER 78 H -0.01 0.10 0.14 -0.55 8.46 8.15 2d0wA1 SER 78 HA 0.18 0.18 0.31 -0.75 4.49 4.41 2d0wA1 SER 78 HB2 0.13 0.02 0.07 -0.04 3.95 4.12 2d0wA1 SER 78 HB3 0.10 0.04 0.05 -0.04 3.93 4.08 2d0wA1 TYR 79 H -0.07 -0.04 -0.26 -0.55 8.29 7.36 2d0wA1 TYR 79 HA -0.02 0.16 0.72 -0.75 4.56 4.66 2d0wA1 TYR 79 HB2 -0.07 -0.03 -0.01 -0.04 3.06 2.91 2d0wA1 TYR 79 HB3 -0.17 -0.01 0.03 -0.04 2.98 2.79 2d0wA1 TYR 79 HD2 -0.06 -0.02 -0.21 -0.04 7.15 6.82 2d0wA1 TYR 79 HE2 -0.02 -0.03 -0.14 -0.04 6.85 6.62 2d0wA1 TRP 80 H -0.53 0.22 0.10 -0.55 7.97 7.21 2d0wA1 TRP 80 HA -0.13 0.20 0.88 -0.75 4.62 4.81 2d0wA1 TRP 80 HB2 -0.15 -0.06 -0.13 -0.04 3.23 2.86 2d0wA1 TRP 80 HB3 -0.07 0.01 -0.20 -0.04 3.23 2.94 2d0wA1 TRP 80 HD1 -0.02 0.05 -0.16 -0.04 7.22 7.06 2d0wA1 TRP 80 HE1 0.07 -0.01 -0.15 -0.04 10.20 10.07 2d0wA1 TRP 80 HE3 -0.01 -0.12 -0.01 -0.04 7.59 7.40 2d0wA1 TRP 80 HZ2 -0.44 0.01 -0.09 -0.04 7.44 6.89 2d0wA1 TRP 80 HZ3 -0.10 -0.06 -0.01 -0.04 7.13 6.92 2d0wA1 TRP 80 HH2 -0.27 0.03 -0.01 -0.04 7.19 6.90 2d0wA1 THR 81 H 0.08 0.20 0.05 -0.55 8.28 8.07 2d0wA1 THR 81 HA -0.09 0.08 0.49 -0.75 4.39 4.13 2d0wA1 THR 81 HB -0.09 -0.03 0.06 -0.04 4.32 4.22 2d0wA1 THR 81 HG23 -0.60 0.00 -0.08 -0.04 1.22 0.51 2d0wA1 TYR 82 H 0.22 0.12 -0.20 -0.55 8.29 7.88 2d0wA1 TYR 82 HA 0.04 0.24 0.75 -0.75 4.56 4.84 2d0wA1 TYR 82 HB2 0.06 -0.04 0.12 -0.04 3.06 3.16 2d0wA1 TYR 82 HB3 0.03 0.02 0.03 -0.04 2.98 3.02 2d0wA1 TYR 82 HD2 0.08 0.03 -0.03 -0.04 7.15 7.19 2d0wA1 TYR 82 HE2 0.07 0.03 -0.04 -0.04 6.85 6.86 2d0wA1 PRO 83 HA 0.04 0.10 0.38 -0.51 4.44 4.45 2d0wA1 PRO 83 HB2 0.01 0.02 0.02 -0.04 2.28 2.30 2d0wA1 PRO 83 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 2d0wA1 PRO 83 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 2d0wA1 PRO 83 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 2d0wA1 PRO 83 HD2 0.07 0.09 0.18 -0.04 3.68 3.98 2d0wA1 PRO 83 HD3 -0.01 0.37 -0.02 -0.04 3.65 3.96 2d0wA1 LYS 84 H 0.03 0.18 -0.21 -0.55 8.42 7.87 2d0wA1 LYS 84 HA -0.04 0.11 0.59 -0.75 4.32 4.22 2d0wA1 LYS 84 HB2 0.02 0.05 0.01 -0.04 1.87 1.91 2d0wA1 LYS 84 HB3 -0.01 -0.06 0.10 -0.04 1.79 1.79 2d0wA1 LYS 84 HG2 -0.00 0.01 0.05 -0.04 1.46 1.48 2d0wA1 LYS 84 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 2d0wA1 LYS 84 HD2 0.02 0.03 -0.00 -0.04 1.69 1.70 2d0wA1 LYS 84 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2d0wA1 LYS 84 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 2d0wA1 LYS 84 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.97 2d0wA1 ASN 85 H -0.16 0.44 -0.52 -0.55 8.53 7.74 2d0wA1 ASN 85 HA -0.32 0.00 0.54 -0.75 4.76 4.23 2d0wA1 ASN 85 HB2 -0.42 0.16 0.06 -0.04 2.88 2.64 2d0wA1 ASN 85 HB3 -1.04 0.02 0.05 -0.04 2.79 1.78 2d0wA1 ASN 85 HD21 0.16 -0.03 -0.02 -0.04 7.03 7.11 2d0wA1 ASN 85 HD22 0.35 -0.05 0.03 -0.04 7.74 8.03 2d0wA1 THR 86 H -0.39 0.46 -0.26 -0.55 8.28 7.54 2d0wA1 THR 86 HA -0.26 0.13 0.64 -0.75 4.39 4.15 2d0wA1 THR 86 HB 0.20 -0.20 0.17 -0.04 4.32 4.46 2d0wA1 THR 86 HG23 0.00 0.02 0.05 -0.04 1.22 1.25 2d0wA1 THR 87 H -0.12 0.32 -0.37 -0.55 8.28 7.56 2d0wA1 THR 87 HA 0.08 0.24 0.73 -0.75 4.39 4.68 2d0wA1 THR 87 HB 0.03 0.01 0.14 -0.04 4.32 4.45 2d0wA1 THR 87 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.16 2d0wA1 ASP 88 H 0.10 0.24 0.15 -0.55 8.40 8.35 2d0wA1 ASP 88 HA 0.03 0.10 0.42 -0.75 4.63 4.42 2d0wA1 ASP 88 HB2 0.23 0.21 0.25 -0.04 2.71 3.36 2d0wA1 ASP 88 HB3 0.21 -0.04 0.05 -0.04 2.70 2.88 2d0wA1 LYS 89 H 0.13 0.14 -0.07 -0.55 8.42 8.06 2d0wA1 LYS 89 HA 0.41 0.06 0.39 -0.75 4.32 4.43 2d0wA1 LYS 89 HB2 0.02 0.12 0.19 -0.04 1.87 2.15 2d0wA1 LYS 89 HB3 0.06 -0.01 0.06 -0.04 1.79 1.85 2d0wA1 LYS 89 HG2 0.30 -0.05 0.06 -0.04 1.46 1.73 2d0wA1 LYS 89 HG3 -0.12 0.07 0.03 -0.04 1.46 1.41 2d0wA1 LYS 89 HD2 0.07 -0.02 -0.19 -0.04 1.69 1.51 2d0wA1 LYS 89 HD3 0.17 -0.06 -0.05 -0.04 1.68 1.69 2d0wA1 LYS 89 HE2 -0.11 0.02 0.01 -0.04 2.99 2.87 2d0wA1 LYS 89 HE3 -0.07 -0.00 0.00 -0.04 2.99 2.89 2d0wA1 GLY 90 H 0.05 0.15 -0.21 -0.55 8.43 7.88 2d0wA1 GLY 90 HA2 0.07 0.02 0.41 -0.51 4.01 3.99 2d0wA1 GLY 90 HA3 -0.01 0.32 0.14 -0.51 4.01 3.95 2d0wA1 LEU 91 H -0.05 0.57 -0.05 -0.55 8.37 8.29 2d0wA1 LEU 91 HA -0.09 0.00 0.47 -0.75 4.35 3.97 2d0wA1 LEU 91 HB2 -0.27 0.22 0.14 -0.04 1.64 1.68 2d0wA1 LEU 91 HB3 -0.07 0.02 0.14 -0.04 1.64 1.69 2d0wA1 LEU 91 HG -0.07 -0.06 -0.12 -0.04 1.64 1.35 2d0wA1 LEU 91 HD13 -0.11 -0.01 0.05 -0.04 0.93 0.82 2d0wA1 LEU 91 HD23 -0.22 0.02 -0.02 -0.04 0.89 0.63 2d0wA1 PHE 92 H 0.23 0.65 -0.15 -0.55 8.34 8.52 2d0wA1 PHE 92 HA -0.04 -0.01 0.34 -0.75 4.62 4.16 2d0wA1 PHE 92 HB2 -0.10 -0.01 0.06 -0.04 3.15 3.06 2d0wA1 PHE 92 HB3 0.24 0.19 0.15 -0.04 3.06 3.59 2d0wA1 PHE 92 HD2 -0.25 0.03 -0.13 -0.04 7.28 6.89 2d0wA1 PHE 92 HE2 -0.72 -0.03 -0.07 -0.04 7.38 6.52 2d0wA1 PHE 92 HZ -0.38 -0.01 -0.05 -0.04 7.32 6.84 2d0wA1 GLU 93 H 0.25 0.46 -0.27 -0.55 8.60 8.49 2d0wA1 GLU 93 HA 0.04 -0.07 0.30 -0.75 4.29 3.81 2d0wA1 GLU 93 HB2 0.11 0.11 0.22 -0.04 2.09 2.50 2d0wA1 GLU 93 HB3 0.10 0.13 0.11 -0.04 1.99 2.28 2d0wA1 GLU 93 HG2 0.41 -0.19 0.08 -0.04 2.34 2.59 2d0wA1 GLU 93 HG3 0.47 0.31 0.13 -0.04 2.34 3.21 2d0wA1 THR 94 H 0.01 0.61 -0.11 -0.55 8.28 8.23 2d0wA1 THR 94 HA -0.06 0.05 0.36 -0.75 4.39 3.99 2d0wA1 THR 94 HB -0.02 0.08 0.15 -0.04 4.32 4.50 2d0wA1 THR 94 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.02 2d0wA1 ILE 95 H -0.04 0.67 -0.08 -0.55 8.25 8.25 2d0wA1 ILE 95 HA 0.03 0.06 0.37 -0.75 4.18 3.88 2d0wA1 ILE 95 HB -0.12 0.04 0.07 -0.04 1.89 1.84 2d0wA1 ILE 95 HG12 -0.04 -0.03 -0.04 -0.04 1.49 1.34 2d0wA1 ILE 95 HG13 -0.03 0.08 0.07 -0.04 1.21 1.29 2d0wA1 ILE 95 HG23 -0.08 -0.03 -0.11 -0.04 0.93 0.67 2d0wA1 ILE 95 HD13 -0.03 -0.03 -0.14 -0.04 0.88 0.64 2d0wA1 PHE 96 H -0.16 0.87 -0.05 -0.55 8.34 8.45 2d0wA1 PHE 96 HA -0.26 -0.06 0.24 -0.75 4.62 3.79 2d0wA1 PHE 96 HB2 -1.11 0.11 0.06 -0.04 3.15 2.17 2d0wA1 PHE 96 HB3 -0.38 -0.00 0.07 -0.04 3.06 2.70 2d0wA1 PHE 96 HD2 -0.42 0.04 -0.22 -0.04 7.28 6.64 2d0wA1 PHE 96 HE2 -0.02 0.03 -0.11 -0.04 7.38 7.23 2d0wA1 PHE 96 HZ -0.01 0.04 -0.07 -0.04 7.32 7.23 2d0wA1 GLY 97 H 0.05 0.76 0.03 -0.55 8.43 8.72 2d0wA1 GLY 97 HA2 0.09 0.02 0.59 -0.51 4.01 4.20 2d0wA1 GLY 97 HA3 0.07 -0.07 0.29 -0.51 4.01 3.80 2d0wA1 GLY 98 H -0.01 0.37 -0.22 -0.55 8.43 8.02 2d0wA1 GLY 98 HA2 0.01 0.16 0.12 -0.51 4.01 3.79 2d0wA1 GLY 98 HA3 -0.03 0.05 0.19 -0.51 4.01 3.71 2d0wA1 ALA 99 H 0.01 0.57 0.05 -0.55 8.40 8.48 2d0wA1 ALA 99 HA -0.10 0.01 0.66 -0.75 4.34 4.14 2d0wA1 ALA 99 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.42 2d0wA1 ASN 100 H 0.11 0.05 0.13 -0.55 8.53 8.28 2d0wA1 ASN 100 HA 0.04 0.23 0.90 -0.75 4.76 5.18 2d0wA1 ASN 100 HB2 0.12 -0.02 0.06 -0.04 2.88 3.00 2d0wA1 ASN 100 HB3 0.07 -0.03 0.12 -0.04 2.79 2.90 2d0wA1 ASN 100 HD21 0.16 0.04 -0.01 -0.04 7.03 7.18 2d0wA1 ASN 100 HD22 0.17 -0.00 0.02 -0.04 7.74 7.88 2d0wA1 GLY 101 H 0.03 0.12 0.12 -0.55 8.43 8.16 2d0wA1 GLY 101 HA2 0.02 0.04 0.32 -0.51 4.01 3.89 2d0wA1 GLY 101 HA3 0.03 -0.02 0.30 -0.51 4.01 3.81 2d0wA1 MET 102 H 0.02 0.11 0.17 -0.55 8.47 8.22 2d0wA1 MET 102 HA 0.01 0.12 0.34 -0.75 4.52 4.23 2d0wA1 MET 102 HB2 0.00 0.01 0.04 -0.04 2.15 2.16 2d0wA1 MET 102 HB3 -0.00 0.02 0.08 -0.04 2.03 2.09 2d0wA1 MET 102 HG2 0.01 -0.09 0.03 -0.04 2.63 2.53 2d0wA1 MET 102 HG3 -0.00 0.02 0.02 -0.04 2.56 2.56 2d0wA1 MET 102 HE3 -0.00 -0.01 -0.13 -0.04 2.10 1.92 2d0wA1 MET 103 H 0.05 0.25 -0.22 -0.55 8.47 8.01 2d0wA1 MET 103 HA 0.11 0.09 0.69 -0.75 4.52 4.66 2d0wA1 MET 103 HB2 0.13 -0.04 0.09 -0.04 2.15 2.28 2d0wA1 MET 103 HB3 0.09 -0.01 0.11 -0.04 2.03 2.17 2d0wA1 MET 103 HG2 0.14 -0.06 -0.05 -0.04 2.63 2.62 2d0wA1 MET 103 HG3 0.09 -0.07 -0.12 -0.04 2.56 2.42 2d0wA1 MET 103 HE3 0.15 0.02 -0.10 -0.04 2.10 2.12 2d0wA1 GLY 104 H 0.01 0.23 0.08 -0.55 8.43 8.20 2d0wA1 GLY 104 HA2 -0.07 0.14 0.56 -0.51 4.01 4.13 2d0wA1 GLY 104 HA3 -0.14 0.03 0.27 -0.51 4.01 3.66 2d0wA1 PRO 105 HA -0.15 0.15 0.33 -0.51 4.44 4.26 2d0wA1 PRO 105 HB2 -0.16 -0.07 0.10 -0.04 2.28 2.11 2d0wA1 PRO 105 HB3 -0.07 0.17 -0.04 -0.04 2.02 2.04 2d0wA1 PRO 105 HG2 -0.13 -0.03 0.08 -0.04 2.03 1.90 2d0wA1 PRO 105 HG3 -0.07 0.03 0.09 -0.04 2.03 2.03 2d0wA1 PRO 105 HD2 -0.15 0.04 0.19 -0.04 3.68 3.73 2d0wA1 PRO 105 HD3 -0.09 0.16 0.17 -0.04 3.65 3.85 2d0wA1 HIS 106 H -0.17 0.45 0.30 -0.55 8.41 8.45 2d0wA1 HIS 106 HA -0.15 0.13 0.75 -0.75 4.63 4.60 2d0wA1 HIS 106 HB2 -0.15 0.10 -0.00 -0.04 3.26 3.17 2d0wA1 HIS 106 HB3 -0.13 -0.11 0.08 -0.04 3.20 3.00 2d0wA1 HIS 106 HD2 -0.05 0.11 -0.01 -0.04 6.97 6.97 2d0wA1 HIS 106 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.64 2d0wA1 GLY 107 H -0.48 0.52 0.30 -0.55 8.43 8.22 2d0wA1 GLY 107 HA2 -1.31 -0.00 0.40 -0.51 4.01 2.58 2d0wA1 GLY 107 HA3 -2.19 0.06 0.32 -0.51 4.01 1.69 2d0wA1 GLN 108 H -0.35 0.08 -0.25 -0.55 8.47 7.41 2d0wA1 GLN 108 HA -0.14 0.41 0.34 -0.75 4.36 4.22 2d0wA1 GLN 108 HB2 -0.14 -0.05 -0.03 -0.04 2.15 1.89 2d0wA1 GLN 108 HB3 -0.08 -0.01 -0.05 -0.04 2.02 1.84 2d0wA1 GLN 108 HG2 -0.04 0.28 0.09 -0.04 2.40 2.69 2d0wA1 GLN 108 HG3 -0.08 -0.12 -0.02 -0.04 2.39 2.14 2d0wA1 GLN 108 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.85 2d0wA1 GLN 108 HE22 -0.08 0.00 -0.03 -0.04 7.69 7.55 2d0wA1 ASP 109 H -0.17 0.41 -0.61 -0.55 8.40 7.48 2d0wA1 ASP 109 HA -0.05 0.07 0.35 -0.75 4.63 4.24 2d0wA1 ASP 109 HB2 -0.02 0.15 0.07 -0.04 2.71 2.86 2d0wA1 ASP 109 HB3 -0.01 -0.07 -0.04 -0.04 2.70 2.54 2d0wA1 LEU 110 H -0.12 0.37 -0.02 -0.55 8.37 8.05 2d0wA1 LEU 110 HA -0.03 0.05 0.68 -0.75 4.35 4.30 2d0wA1 LEU 110 HB2 -0.09 0.08 0.05 -0.04 1.64 1.64 2d0wA1 LEU 110 HB3 -0.02 -0.07 -0.14 -0.04 1.64 1.36 2d0wA1 LEU 110 HG -0.05 0.02 -0.15 -0.04 1.64 1.41 2d0wA1 LEU 110 HD13 -0.08 0.01 -0.12 -0.04 0.93 0.70 2d0wA1 LEU 110 HD23 -0.03 -0.02 -0.14 -0.04 0.89 0.66 2d0wA1 GLU 111 H 0.00 0.10 0.13 -0.55 8.60 8.29 2d0wA1 GLU 111 HA 0.03 0.26 0.66 -0.75 4.29 4.49 2d0wA1 GLU 111 HB2 0.03 -0.13 0.11 -0.04 2.09 2.05 2d0wA1 GLU 111 HB3 0.04 -0.05 0.08 -0.04 1.99 2.02 2d0wA1 GLU 111 HG2 0.02 0.26 -0.07 -0.04 2.34 2.51 2d0wA1 GLU 111 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 2d0wA1 LEU 112 H 0.08 0.31 0.10 -0.55 8.37 8.30 2d0wA1 LEU 112 HA 0.15 0.09 0.25 -0.75 4.35 4.09 2d0wA1 LEU 112 HB2 0.09 0.08 0.14 -0.04 1.64 1.90 2d0wA1 LEU 112 HB3 0.10 -0.05 0.04 -0.04 1.64 1.68 2d0wA1 LEU 112 HG 0.14 -0.00 0.01 -0.04 1.64 1.75 2d0wA1 LEU 112 HD13 0.36 0.00 0.00 -0.04 0.93 1.25 2d0wA1 LEU 112 HD23 0.14 0.02 0.04 -0.04 0.89 1.05 2d0wA1 ASP 113 H 0.07 0.38 -0.10 -0.55 8.40 8.19 2d0wA1 ASP 113 HA 0.11 0.00 0.36 -0.75 4.63 4.34 2d0wA1 ASP 113 HB2 0.09 0.11 0.06 -0.04 2.71 2.93 2d0wA1 ASP 113 HB3 0.08 -0.01 0.03 -0.04 2.70 2.77 2d0wA1 ASN 114 H 0.06 0.17 -0.25 -0.55 8.53 7.96 2d0wA1 ASN 114 HA 0.05 0.04 0.48 -0.75 4.76 4.57 2d0wA1 ASN 114 HB2 0.02 0.09 0.12 -0.04 2.88 3.07 2d0wA1 ASN 114 HB3 0.01 0.03 -0.01 -0.04 2.79 2.77 2d0wA1 ASN 114 HD21 0.01 0.02 0.00 -0.04 7.03 7.02 2d0wA1 ASN 114 HD22 0.01 -0.01 0.06 -0.04 7.74 7.75 2d0wA1 MET 115 H 0.05 0.69 -0.17 -0.55 8.47 8.49 2d0wA1 MET 115 HA 0.01 0.03 0.39 -0.75 4.52 4.20 2d0wA1 MET 115 HB2 0.03 0.07 -0.05 -0.04 2.15 2.16 2d0wA1 MET 115 HB3 0.10 0.21 0.06 -0.04 2.03 2.36 2d0wA1 MET 115 HG2 0.27 0.00 -0.09 -0.04 2.63 2.77 2d0wA1 MET 115 HG3 0.08 -0.07 -0.37 -0.04 2.56 2.16 2d0wA1 MET 115 HE3 -0.29 0.02 -0.15 -0.04 2.10 1.64 2d0wA1 LEU 116 H 0.06 0.37 -0.48 -0.55 8.37 7.77 2d0wA1 LEU 116 HA -0.06 0.05 0.44 -0.75 4.35 4.03 2d0wA1 LEU 116 HB2 0.10 0.16 0.06 -0.04 1.64 1.92 2d0wA1 LEU 116 HB3 -0.06 -0.15 -0.02 -0.04 1.64 1.37 2d0wA1 LEU 116 HG -0.16 0.27 0.01 -0.04 1.64 1.72 2d0wA1 LEU 116 HD13 -0.17 -0.04 -0.16 -0.04 0.93 0.52 2d0wA1 LEU 116 HD23 -0.80 -0.02 -0.08 -0.04 0.89 -0.04 2d0wA1 LYS 117 H 0.13 0.34 -0.23 -0.55 8.42 8.10 2d0wA1 LYS 117 HA 0.12 0.05 0.60 -0.75 4.32 4.33 2d0wA1 LYS 117 HB2 0.02 0.10 0.11 -0.04 1.87 2.06 2d0wA1 LYS 117 HB3 -0.02 0.01 0.01 -0.04 1.79 1.75 2d0wA1 LYS 117 HG2 -0.36 -0.02 0.04 -0.04 1.46 1.08 2d0wA1 LYS 117 HG3 0.01 0.09 0.02 -0.04 1.46 1.55 2d0wA1 LYS 117 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.52 2d0wA1 LYS 117 HD3 -0.09 -0.02 -0.01 -0.04 1.68 1.52 2d0wA1 LYS 117 HE2 -0.10 0.01 -0.03 -0.04 2.99 2.83 2d0wA1 LYS 117 HE3 -0.30 0.01 0.00 -0.04 2.99 2.66 2d0wA1 LEU 118 H 0.06 0.61 -0.07 -0.55 8.37 8.42 2d0wA1 LEU 118 HA 0.11 0.06 0.57 -0.75 4.35 4.34 2d0wA1 LEU 118 HB2 0.04 0.00 0.08 -0.04 1.64 1.72 2d0wA1 LEU 118 HB3 0.03 0.18 0.16 -0.04 1.64 1.96 2d0wA1 LEU 118 HG 0.06 -0.00 -0.32 -0.04 1.64 1.33 2d0wA1 LEU 118 HD13 0.21 -0.02 -0.03 -0.04 0.93 1.04 2d0wA1 LEU 118 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.73 2d0wA1 ILE 119 H 0.04 0.46 -0.26 -0.55 8.25 7.94 2d0wA1 ILE 119 HA -0.02 0.05 0.36 -0.75 4.18 3.81 2d0wA1 ILE 119 HB -0.02 0.06 0.11 -0.04 1.89 2.01 2d0wA1 ILE 119 HG12 -0.03 -0.02 -0.07 -0.04 1.49 1.33 2d0wA1 ILE 119 HG13 -0.01 0.10 0.00 -0.04 1.21 1.26 2d0wA1 ILE 119 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.73 2d0wA1 ILE 119 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 2d0wA1 ALA 120 H 0.09 0.35 -0.36 -0.55 8.40 7.93 2d0wA1 ALA 120 HA 0.07 -0.04 0.32 -0.75 4.34 3.93 2d0wA1 ALA 120 HB3 0.14 0.01 -0.09 -0.04 1.41 1.44 2d0wA1 TRP 121 H 0.19 0.46 -0.39 -0.55 7.97 7.69 2d0wA1 TRP 121 HA -0.17 -0.00 0.40 -0.75 4.62 4.09 2d0wA1 TRP 121 HB2 -0.12 -0.09 -0.03 -0.04 3.23 2.95 2d0wA1 TRP 121 HB3 -0.14 0.18 0.00 -0.04 3.23 3.23 2d0wA1 TRP 121 HD1 -0.54 0.01 -0.21 -0.04 7.22 6.45 2d0wA1 TRP 121 HE1 -0.63 0.07 -0.08 -0.04 10.20 9.51 2d0wA1 TRP 121 HE3 -0.37 -0.02 -0.02 -0.04 7.59 7.14 2d0wA1 TRP 121 HZ2 -0.56 0.03 -0.03 -0.04 7.44 6.85 2d0wA1 TRP 121 HZ3 -1.80 -0.02 -0.10 -0.04 7.13 5.17 2d0wA1 TRP 121 HH2 -2.12 -0.05 -0.08 -0.04 7.19 4.90 2d0wA1 ILE 122 H -0.01 0.55 -0.07 -0.55 8.25 8.16 2d0wA1 ILE 122 HA -0.48 0.01 0.43 -0.75 4.18 3.39 2d0wA1 ILE 122 HB -0.12 0.03 0.12 -0.04 1.89 1.87 2d0wA1 ILE 122 HG12 -0.06 -0.04 -0.03 -0.04 1.49 1.32 2d0wA1 ILE 122 HG13 0.04 0.10 0.01 -0.04 1.21 1.32 2d0wA1 ILE 122 HG23 -0.11 -0.00 -0.12 -0.04 0.93 0.66 2d0wA1 ILE 122 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.73 2d0wA1 ARG 123 H -0.20 0.56 -0.19 -0.55 8.46 8.08 2d0wA1 ARG 123 HA -0.51 0.06 0.45 -0.75 4.34 3.58 2d0wA1 ARG 123 HB2 -0.01 0.03 0.08 -0.04 1.90 1.95 2d0wA1 ARG 123 HB3 -0.06 -0.05 -0.02 -0.04 1.80 1.63 2d0wA1 ARG 123 HG2 -0.22 0.19 -0.03 -0.04 1.67 1.57 2d0wA1 ARG 123 HG3 -0.15 -0.07 -0.04 -0.04 1.67 1.37 2d0wA1 ARG 123 HD2 -2.33 -0.02 -0.04 -0.04 3.22 0.79 2d0wA1 ARG 123 HD3 -0.77 0.03 -0.14 -0.04 3.22 2.30 2d0wA1 HIS 124 H -0.14 0.38 -0.27 -0.55 8.41 7.84 2d0wA1 HIS 124 HA 0.18 0.02 0.37 -0.75 4.63 4.45 2d0wA1 HIS 124 HB2 -0.09 0.02 0.13 -0.04 3.26 3.28 2d0wA1 HIS 124 HB3 -0.77 0.08 0.09 -0.04 3.20 2.56 2d0wA1 HIS 124 HD2 -0.79 -0.02 -0.14 -0.04 6.97 5.97 2d0wA1 HIS 124 HE1 0.12 -0.01 0.00 -0.04 7.75 7.82 2d0wA1 ILE 125 H -0.79 0.39 -0.27 -0.55 8.25 7.02 2d0wA1 ILE 125 HA -1.11 0.01 0.62 -0.75 4.18 2.95 2d0wA1 ILE 125 HB -0.78 0.07 0.10 -0.04 1.89 1.24 2d0wA1 ILE 125 HG12 -0.85 0.19 0.07 -0.04 1.49 0.86 2d0wA1 ILE 125 HG13 -0.52 0.01 -0.21 -0.04 1.21 0.45 2d0wA1 ILE 125 HG23 -2.42 -0.02 -0.07 -0.04 0.93 -1.62 2d0wA1 ILE 125 HD13 -0.85 -0.05 -0.34 -0.04 0.88 -0.39 2d0wA1 GLN 126 H -0.14 0.29 -0.37 -0.55 8.47 7.71 2d0wA1 GLN 126 HA -0.03 0.03 0.51 -0.75 4.36 4.12 2d0wA1 GLN 126 HB2 0.02 0.09 0.11 -0.04 2.15 2.33 2d0wA1 GLN 126 HB3 0.27 0.05 0.04 -0.04 2.02 2.34 2d0wA1 GLN 126 HG2 0.37 -0.05 -0.13 -0.04 2.40 2.55 2d0wA1 GLN 126 HG3 0.22 0.04 -0.24 -0.04 2.39 2.37 2d0wA1 GLN 126 HE21 -0.03 0.19 -0.38 -0.04 6.97 6.71 2d0wA1 GLN 126 HE22 -0.04 0.09 -0.06 -0.04 7.69 7.65 2d0wA1 LYS 127 H 0.05 0.35 0.38 -0.55 8.42 8.65 2d0wA1 LYS 127 HA 0.11 0.03 0.94 -0.75 4.32 4.65 2d0wA1 LYS 127 HB2 0.03 -0.08 0.19 -0.04 1.87 1.97 2d0wA1 LYS 127 HB3 0.05 0.13 0.02 -0.04 1.79 1.95 2d0wA1 LYS 127 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.40 2d0wA1 LYS 127 HG3 -0.01 0.28 0.18 -0.04 1.46 1.86 2d0wA1 LYS 127 HD2 0.01 -0.00 -0.40 -0.04 1.69 1.27 2d0wA1 LYS 127 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.55 2d0wA1 LYS 127 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.85 2d0wA1 LYS 127 HE3 -0.04 0.12 -0.18 -0.04 2.99 2.86 2d0wA1 ASP 128 H 0.09 0.05 0.16 -0.55 8.40 8.16 2d0wA1 ASP 128 HA 0.05 0.14 0.81 -0.75 4.63 4.88 2d0wA1 ASP 128 HB2 0.08 0.04 0.02 -0.04 2.71 2.80 2d0wA1 ASP 128 HB3 0.06 -0.01 0.12 -0.04 2.70 2.84 2d0wA1 ASP 129 H 0.05 0.06 0.13 -0.55 8.40 8.09 2d0wA1 ASP 129 HA 0.07 0.13 0.34 -0.75 4.63 4.41 2d0wA1 ASP 129 HB2 0.03 0.06 0.12 -0.04 2.71 2.89 2d0wA1 ASP 129 HB3 0.03 -0.02 0.14 -0.04 2.70 2.81 2d0wA1 VAL 130 H 0.02 0.21 0.13 -0.55 8.24 8.06 2d0wA1 VAL 130 HA -0.16 0.20 0.89 -0.75 4.13 4.30 2d0wA1 VAL 130 HB -0.46 -0.05 0.15 -0.04 2.12 1.71 2d0wA1 VAL 130 HG13 -0.29 0.07 -0.16 -0.04 0.97 0.55 2d0wA1 VAL 130 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93 2d0wA1 ALA 131 H -0.05 0.08 -0.10 -0.55 8.40 7.79 2d0wA1 ALA 131 HA -0.09 0.12 0.36 -0.75 4.34 3.98 2d0wA1 ALA 131 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 2d0wA1 ASP 132 H -0.10 0.05 -0.39 -0.55 8.40 7.41 2d0wA1 ASP 132 HA -0.09 0.20 0.62 -0.75 4.63 4.61 2d0wA1 ASP 132 HB2 -0.03 -0.07 -0.01 -0.04 2.71 2.56 2d0wA1 ASP 132 HB3 -0.03 0.02 -0.02 -0.04 2.70 2.62 2d0wA1 ALA 133 H -0.34 0.54 -0.44 -0.55 8.40 7.61 2d0wA1 ALA 133 HA -0.57 -0.01 0.26 -0.75 4.34 3.26 2d0wA1 ALA 133 HB3 -1.63 -0.00 0.12 -0.04 1.41 -0.15 2d0wA1 ASP 134 H -0.12 0.13 0.26 -0.55 8.40 8.13 2d0wA1 ASP 134 HA -0.11 0.10 0.53 -0.75 4.63 4.40 2d0wA1 ASP 134 HB2 0.07 0.15 -0.04 -0.04 2.71 2.85 2d0wA1 ASP 134 HB3 0.01 -0.09 0.06 -0.04 2.70 2.64 2d0wA1 TRP 135 H -0.36 -0.01 -0.32 -0.55 7.97 6.72 2d0wA1 TRP 135 HA -0.04 0.09 0.73 -0.75 4.62 4.65 2d0wA1 TRP 135 HB2 -0.05 -0.11 0.06 -0.04 3.23 3.10 2d0wA1 TRP 135 HB3 -0.09 0.15 -0.10 -0.04 3.23 3.15 2d0wA1 TRP 135 HD1 -0.07 -0.08 -0.25 -0.04 7.22 6.78 2d0wA1 TRP 135 HE1 -0.32 0.06 -0.10 -0.04 10.20 9.81 2d0wA1 TRP 135 HE3 -0.11 0.15 0.11 -0.04 7.59 7.70 2d0wA1 TRP 135 HZ2 -0.25 0.06 -0.05 -0.04 7.44 7.16 2d0wA1 TRP 135 HZ3 0.12 -0.01 0.02 -0.04 7.13 7.22 2d0wA1 TRP 135 HH2 0.08 0.02 -0.08 -0.04 7.19 7.16 2d0wA1 LEU 136 H -0.56 0.33 -0.20 -0.55 8.37 7.39 2d0wA1 LEU 136 HA -0.06 0.12 0.89 -0.75 4.35 4.54 2d0wA1 LEU 136 HB2 -0.45 0.10 0.02 -0.04 1.64 1.27 2d0wA1 LEU 136 HB3 -0.17 -0.08 -0.08 -0.04 1.64 1.28 2d0wA1 LEU 136 HG -1.14 -0.08 -0.21 -0.04 1.64 0.17 2d0wA1 LEU 136 HD13 -0.51 0.03 -0.12 -0.04 0.93 0.29 2d0wA1 LEU 136 HD23 0.10 0.02 -0.10 -0.04 0.89 0.86 2d0wA1 SER 137 H -0.02 0.09 0.07 -0.55 8.46 8.06 2d0wA1 SER 137 HA -0.04 0.21 0.61 -0.75 4.49 4.52 2d0wA1 SER 137 HB2 -0.01 -0.01 0.16 -0.04 3.95 4.06 2d0wA1 SER 137 HB3 0.01 0.12 0.11 -0.04 3.93 4.12 2d0wA1 ASP 138 H -0.03 0.18 0.14 -0.55 8.40 8.15 2d0wA1 ASP 138 HA -0.04 0.16 0.47 -0.75 4.63 4.47 2d0wA1 ASP 138 HB2 -0.01 0.04 0.04 -0.04 2.71 2.74 2d0wA1 ASP 138 HB3 -0.02 0.07 0.14 -0.04 2.70 2.85 2d0wA1 GLU 139 H 0.00 0.06 -0.18 -0.55 8.60 7.93 2d0wA1 GLU 139 HA 0.01 0.14 0.34 -0.75 4.29 4.03 2d0wA1 GLU 139 HB2 0.02 -0.02 0.04 -0.04 2.09 2.09 2d0wA1 GLU 139 HB3 0.03 0.07 0.01 -0.04 1.99 2.06 2d0wA1 GLU 139 HG2 0.01 -0.10 0.00 -0.04 2.34 2.21 2d0wA1 GLU 139 HG3 0.02 0.04 0.01 -0.04 2.34 2.36 2d0wA1 GLN 140 H 0.01 0.00 -0.30 -0.55 8.47 7.64 2d0wA1 GLN 140 HA 0.08 0.11 0.34 -0.75 4.36 4.14 2d0wA1 GLN 140 HB2 0.01 -0.02 0.07 -0.04 2.15 2.16 2d0wA1 GLN 140 HB3 0.08 0.07 -0.05 -0.04 2.02 2.07 2d0wA1 GLN 140 HG2 0.11 0.10 -0.03 -0.04 2.40 2.54 2d0wA1 GLN 140 HG3 0.06 -0.10 -0.03 -0.04 2.39 2.29 2d0wA1 GLN 140 HE21 0.10 0.04 -0.04 -0.04 6.97 7.04 2d0wA1 GLN 140 HE22 0.10 0.07 -0.06 -0.04 7.69 7.77 2d0wA1 LYS 141 H -0.03 0.44 -0.27 -0.55 8.42 8.01 2d0wA1 LYS 141 HA -0.02 0.04 0.40 -0.75 4.32 3.98 2d0wA1 LYS 141 HB2 -0.05 0.06 0.07 -0.04 1.87 1.91 2d0wA1 LYS 141 HB3 -0.06 -0.05 -0.05 -0.04 1.79 1.58 2d0wA1 LYS 141 HG2 -0.25 -0.03 -0.02 -0.04 1.46 1.13 2d0wA1 LYS 141 HG3 -0.16 0.15 -0.15 -0.04 1.46 1.26 2d0wA1 LYS 141 HD2 -0.11 -0.10 -0.02 -0.04 1.69 1.42 2d0wA1 LYS 141 HD3 -0.17 0.05 0.04 -0.04 1.68 1.56 2d0wA1 LYS 141 HE2 -0.30 0.04 0.03 -0.04 2.99 2.71 2d0wA1 LYS 141 HE3 -0.15 -0.10 -0.13 -0.04 2.99 2.56 2d0wA1 LYS 142 H 0.01 0.26 -0.24 -0.55 8.42 7.90 2d0wA1 LYS 142 HA 0.02 0.00 0.36 -0.75 4.32 3.95 2d0wA1 LYS 142 HB2 0.02 0.21 0.12 -0.04 1.87 2.19 2d0wA1 LYS 142 HB3 0.02 -0.04 -0.01 -0.04 1.79 1.72 2d0wA1 LYS 142 HG2 0.01 -0.04 0.05 -0.04 1.46 1.43 2d0wA1 LYS 142 HG3 0.00 0.07 0.08 -0.04 1.46 1.57 2d0wA1 LYS 142 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2d0wA1 LYS 142 HD3 0.01 -0.03 0.00 -0.04 1.68 1.63 2d0wA1 LYS 142 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 2d0wA1 LYS 142 HE3 -0.00 0.04 -0.05 -0.04 2.99 2.93 2d0wA1 ASN 143 H 0.08 0.22 -0.55 -0.55 8.53 7.73 2d0wA1 ASN 143 HA 0.05 0.13 0.80 -0.75 4.76 4.98 2d0wA1 ASN 143 HB2 0.09 0.04 0.06 -0.04 2.88 3.03 2d0wA1 ASN 143 HB3 0.07 -0.06 0.03 -0.04 2.79 2.79 2d0wA1 ASN 143 HD21 0.04 -0.09 -0.06 -0.04 7.03 6.88 2d0wA1 ASN 143 HD22 0.06 0.03 -0.10 -0.04 7.74 7.68 2d0wA1 PHE 144 H 0.20 0.29 -0.02 -0.55 8.34 8.26 2d0wA1 PHE 144 HA 0.05 -0.02 0.46 -0.75 4.62 4.35 2d0wA1 PHE 144 HB2 0.03 0.05 0.07 -0.04 3.15 3.26 2d0wA1 PHE 144 HB3 0.01 -0.04 0.10 -0.04 3.06 3.09 2d0wA1 PHE 144 HD2 0.07 -0.10 -0.23 -0.04 7.28 6.98 2d0wA1 PHE 144 HE2 0.04 -0.06 -0.19 -0.04 7.38 7.13 2d0wA1 PHE 144 HZ -0.05 0.11 -0.01 -0.04 7.32 7.33 2d0wA1 LYS 145 H -0.66 0.14 0.21 -0.55 8.42 7.56 2d0wA1 LYS 145 HA -0.11 0.16 0.85 -0.75 4.32 4.47 2d0wA1 LYS 145 HB2 -0.14 0.06 -0.01 -0.04 1.87 1.74 2d0wA1 LYS 145 HB3 -0.09 -0.01 0.01 -0.04 1.79 1.66 2d0wA1 LYS 145 HG2 -0.07 -0.04 0.02 -0.04 1.46 1.33 2d0wA1 LYS 145 HG3 -0.20 0.02 0.16 -0.04 1.46 1.40 2d0wA1 LYS 145 HD2 -0.33 0.04 -0.01 -0.04 1.69 1.36 2d0wA1 LYS 145 HD3 -0.12 -0.01 -0.04 -0.04 1.68 1.47 2d0wA1 LYS 145 HE2 0.06 -0.09 0.00 -0.04 2.99 2.93 2d0wA1 LYS 145 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 2d0wA1 PRO 146 HA 0.08 0.20 0.39 -0.51 4.44 4.61 2d0wA1 PRO 146 HB2 -0.00 0.04 0.01 -0.04 2.28 2.29 2d0wA1 PRO 146 HB3 0.05 0.11 0.07 -0.04 2.02 2.21 2d0wA1 PRO 146 HG2 -0.04 -0.04 0.05 -0.04 2.03 1.96 2d0wA1 PRO 146 HG3 0.00 -0.01 0.05 -0.04 2.03 2.04 2d0wA1 PRO 146 HD2 -0.04 0.05 0.21 -0.04 3.68 3.86 2d0wA1 PRO 146 HD3 0.04 0.11 0.10 -0.04 3.65 3.86 2d0wA1 PHE 147 H 0.06 0.54 0.24 -0.55 8.34 8.63 2d0wA1 PHE 147 HA -0.29 0.00 0.41 -0.75 4.62 3.99 2d0wA1 PHE 147 HB2 -0.40 0.44 0.29 -0.04 3.15 3.43 2d0wA1 PHE 147 HB3 -0.24 0.09 0.06 -0.04 3.06 2.93 2d0wA1 PHE 147 HD2 -0.37 0.09 -0.05 -0.04 7.28 6.91 2d0wA1 PHE 147 HE2 -0.27 -0.06 -0.06 -0.04 7.38 6.94 2d0wA1 PHE 147 HZ -0.35 -0.04 -0.07 -0.04 7.32 6.83 2d0wA1 ASP 148 H -0.57 0.19 0.16 -0.55 8.40 7.63 2d0wA1 ASP 148 HA -0.26 0.19 0.88 -0.75 4.63 4.68 2d0wA1 ASP 148 HB2 -0.14 0.22 0.03 -0.04 2.71 2.78 2d0wA1 ASP 148 HB3 -0.18 -0.06 0.24 -0.04 2.70 2.67 2d0wA1 ILE 149 H -0.29 0.29 0.06 -0.55 8.25 7.76 2d0wA1 ILE 149 HA -0.26 0.09 0.36 -0.75 4.18 3.61 2d0wA1 ILE 149 HB 0.14 0.10 0.09 -0.04 1.89 2.17 2d0wA1 ILE 149 HG12 0.27 0.03 -0.05 -0.04 1.49 1.70 2d0wA1 ILE 149 HG13 0.23 -0.03 -0.15 -0.04 1.21 1.21 2d0wA1 ILE 149 HG23 0.05 0.02 0.02 -0.04 0.93 0.98 2d0wA1 ILE 149 HD13 0.48 0.01 -0.00 -0.04 0.88 1.32 2d0wA1 LYS 150 H -0.05 0.11 -0.21 -0.55 8.42 7.72 2d0wA1 LYS 150 HA 0.05 0.12 0.46 -0.75 4.32 4.18 2d0wA1 LYS 150 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.87 2d0wA1 LYS 150 HB3 0.01 0.07 0.01 -0.04 1.79 1.83 2d0wA1 LYS 150 HG2 0.03 0.04 0.03 -0.04 1.46 1.52 2d0wA1 LYS 150 HG3 0.01 -0.06 0.05 -0.04 1.46 1.42 2d0wA1 LYS 150 HD2 0.01 0.03 0.01 -0.04 1.69 1.69 2d0wA1 LYS 150 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 2d0wA1 LYS 150 HE2 -0.02 -0.03 0.04 -0.04 2.99 2.93 2d0wA1 LYS 150 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 2d0wA1 ALA 151 H -0.04 0.16 -0.08 -0.55 8.40 7.89 2d0wA1 ALA 151 HA 0.01 0.08 0.50 -0.75 4.34 4.18 2d0wA1 ALA 151 HB3 -0.01 0.06 0.11 -0.04 1.41 1.52 2d0wA1 TRP 152 H 0.10 0.50 -0.12 -0.55 7.97 7.91 2d0wA1 TRP 152 HA 0.09 -0.07 0.55 -0.75 4.62 4.43 2d0wA1 TRP 152 HB2 -0.05 0.07 0.05 -0.04 3.23 3.26 2d0wA1 TRP 152 HB3 0.04 0.12 0.14 -0.04 3.23 3.49 2d0wA1 TRP 152 HD1 0.32 0.04 -0.14 -0.04 7.22 7.39 2d0wA1 TRP 152 HE1 0.07 0.03 -0.07 -0.04 10.20 10.19 2d0wA1 TRP 152 HE3 0.41 -0.00 -0.06 -0.04 7.59 7.91 2d0wA1 TRP 152 HZ2 -0.19 0.00 -0.12 -0.04 7.44 7.09 2d0wA1 TRP 152 HZ3 0.16 0.06 -0.11 -0.04 7.13 7.19 2d0wA1 TRP 152 HH2 0.08 -0.00 -0.12 -0.04 7.19 7.11 2d0wA1 GLU 153 H 0.20 0.65 -0.06 -0.55 8.60 8.84 2d0wA1 GLU 153 HA -0.03 0.04 0.56 -0.75 4.29 4.10 2d0wA1 GLU 153 HB2 0.08 0.08 0.11 -0.04 2.09 2.32 2d0wA1 GLU 153 HB3 0.07 -0.03 0.06 -0.04 1.99 2.04 2d0wA1 GLU 153 HG2 0.29 0.29 0.12 -0.04 2.34 3.00 2d0wA1 GLU 153 HG3 0.17 -0.07 -0.01 -0.04 2.34 2.39 2d0wA1 ALA 154 H 0.00 0.29 -0.21 -0.55 8.40 7.94 2d0wA1 ALA 154 HA -0.03 0.12 0.68 -0.75 4.34 4.36 2d0wA1 ALA 154 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.44 2d0wA1 THR 155 H -0.07 0.29 0.11 -0.55 8.28 8.06 2d0wA1 THR 155 HA -0.08 0.18 0.92 -0.75 4.39 4.66 2d0wA1 THR 155 HB -0.03 -0.02 0.02 -0.04 4.32 4.25 2d0wA1 THR 155 HG23 -0.02 -0.01 -0.21 -0.04 1.22 0.94 2d0wA1 GLY 156 H -0.08 0.40 0.38 -0.55 8.43 8.58 2d0wA1 GLY 156 HA2 0.00 0.07 0.29 -0.51 4.01 3.86 2d0wA1 GLY 156 HA3 0.08 0.02 0.35 -0.51 4.01 3.95 2d0wA1 LYS 157 H -0.88 0.68 0.16 -0.55 8.42 7.82 2d0wA1 LYS 157 HA -1.48 0.03 0.40 -0.75 4.32 2.51 2d0wA1 LYS 157 HB2 -2.34 0.00 0.06 -0.04 1.87 -0.45 2d0wA1 LYS 157 HB3 -0.72 0.07 0.07 -0.04 1.79 1.16 2d0wA1 LYS 157 HG2 -0.34 -0.02 -0.16 -0.04 1.46 0.90 2d0wA1 LYS 157 HG3 -0.27 -0.04 -0.00 -0.04 1.46 1.11 2d0wA1 LYS 157 HD2 -0.18 0.02 -0.09 -0.04 1.69 1.41 2d0wA1 LYS 157 HD3 -0.06 -0.01 -0.05 -0.04 1.68 1.52 2d0wA1 LYS 157 HE2 0.20 -0.03 -0.05 -0.04 2.99 3.07 2d0wA1 LYS 157 HE3 -0.30 0.07 -0.02 -0.04 2.99 2.70 2d0wA1 ALA 158 H -0.32 0.13 -0.31 -0.55 8.40 7.35 2d0wA1 ALA 158 HA -0.15 0.05 0.43 -0.75 4.34 3.91 2d0wA1 ALA 158 HB3 -0.11 0.03 0.02 -0.04 1.41 1.31 2d0wA1 ALA 159 H -0.13 0.47 -0.14 -0.55 8.40 8.05 2d0wA1 ALA 159 HA -0.05 0.01 0.38 -0.75 4.34 3.93 2d0wA1 ALA 159 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 2d0wA1 ALA 160 H -0.14 0.52 -0.10 -0.55 8.40 8.13 2d0wA1 ALA 160 HA 0.03 -0.07 0.37 -0.75 4.34 3.92 2d0wA1 ALA 160 HB3 0.05 0.05 0.12 -0.04 1.41 1.60 2d0wA1 GLU 161 H -0.11 0.56 -0.17 -0.55 8.60 8.33 2d0wA1 GLU 161 HA -0.04 0.00 0.37 -0.75 4.29 3.87 2d0wA1 GLU 161 HB2 -0.09 0.18 0.20 -0.04 2.09 2.34 2d0wA1 GLU 161 HB3 -0.06 -0.07 0.03 -0.04 1.99 1.86 2d0wA1 GLU 161 HG2 -0.05 -0.07 0.04 -0.04 2.34 2.22 2d0wA1 GLU 161 HG3 -0.08 -0.03 0.05 -0.04 2.34 2.24 2d0wA1 LYS 162 H -0.04 0.26 -0.39 -0.55 8.42 7.69 2d0wA1 LYS 162 HA -0.02 0.07 0.64 -0.75 4.32 4.25 2d0wA1 LYS 162 HB2 -0.02 0.07 0.07 -0.04 1.87 1.94 2d0wA1 LYS 162 HB3 -0.02 -0.09 0.12 -0.04 1.79 1.77 2d0wA1 LYS 162 HG2 -0.03 -0.04 -0.02 -0.04 1.46 1.33 2d0wA1 LYS 162 HG3 -0.04 0.20 -0.00 -0.04 1.46 1.57 2d0wA1 LYS 162 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.55 2d0wA1 LYS 162 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.58 2d0wA1 LYS 162 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2d0wA1 LYS 162 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 2d0wA1 ALA 163 H -0.01 0.49 -0.32 -0.55 8.40 8.01 2d0wA1 ALA 163 HA 0.00 0.08 0.80 -0.75 4.34 4.46 2d0wA1 ALA 163 HB3 0.02 -0.00 0.05 -0.04 1.41 1.44 2d0wA1 GLN 164 H 0.01 0.08 0.16 -0.55 8.47 8.17 2d0wA1 GLN 164 HA -0.00 0.17 0.55 -0.75 4.36 4.32 2d0wA1 GLN 164 HB2 0.02 -0.04 0.03 -0.04 2.15 2.12 2d0wA1 GLN 164 HB3 0.01 0.02 -0.10 -0.04 2.02 1.91 2d0wA1 GLN 164 HG2 0.01 0.07 -0.04 -0.04 2.40 2.39 2d0wA1 GLN 164 HG3 0.01 0.00 0.05 -0.04 2.39 2.41 2d0wA1 GLN 164 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2d0wA1 GLN 164 HE22 0.01 0.04 -0.01 -0.04 7.69 7.68 2d0wA1 CYS 165 H -0.03 0.23 0.09 -0.55 8.50 8.24 2d0wA1 CYS 165 HA -0.05 0.06 0.75 -0.75 4.58 4.59 2d0wA1 CYS 165 HB2 -0.12 0.23 -0.39 -0.04 2.97 2.64 2d0wA1 CYS 165 HB3 -0.12 -0.01 0.13 -0.04 2.97 2.92 2d0wA1 LYS 166 H 0.05 0.45 0.07 -0.55 8.42 8.43 2d0wA1 LYS 166 HA 0.15 0.01 0.51 -0.75 4.32 4.23 2d0wA1 LYS 166 HB2 0.07 -0.01 0.09 -0.04 1.87 1.97 2d0wA1 LYS 166 HB3 0.05 0.02 -0.18 -0.04 1.79 1.64 2d0wA1 LYS 166 HG2 0.05 -0.03 -0.10 -0.04 1.46 1.35 2d0wA1 LYS 166 HG3 0.06 0.22 -0.22 -0.04 1.46 1.48 2d0wA1 LYS 166 HD2 0.03 -0.04 -0.10 -0.04 1.69 1.54 2d0wA1 LYS 166 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.62 2d0wA1 LYS 166 HE2 0.04 0.06 -0.02 -0.04 2.99 3.02 2d0wA1 LYS 166 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 2d0wA1 ILE 167 H 0.15 0.03 0.08 -0.55 8.25 7.95 2d0wA1 ILE 167 HA 0.15 0.26 0.62 -0.75 4.18 4.46 2d0wA1 ILE 167 HB 0.04 0.04 0.11 -0.04 1.89 2.04 2d0wA1 ILE 167 HG12 0.06 -0.06 -0.00 -0.04 1.49 1.45 2d0wA1 ILE 167 HG13 0.04 0.02 -0.25 -0.04 1.21 0.97 2d0wA1 ILE 167 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 2d0wA1 ILE 167 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.70 2d0wA1 SER 168 H 0.06 0.21 0.06 -0.55 8.46 8.25 2d0wA1 SER 168 HA 0.05 0.22 0.58 -0.75 4.49 4.59 2d0wA1 SER 168 HB2 0.04 0.02 0.06 -0.04 3.95 4.03 2d0wA1 SER 168 HB3 0.05 0.06 0.03 -0.04 3.93 4.03