============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 5 1.040 5.337 122.989 13.132 -99.200 -91.000 TRP6 5 1.020 3.186 123.675 13.850 -99.200 -91.000 HIS 13 0.900 -6.490 129.198 33.842 -99.200 -91.000 PHE 29 1.000 1.418 114.008 23.436 -99.200 -91.000 PHE 31 1.000 4.061 109.510 20.249 -99.200 -91.000 PHE 33 1.000 3.684 114.019 26.603 -99.200 -91.000 TYR 42 0.840 1.214 130.543 28.231 -99.200 -91.000 PHE 56 1.000 -0.937 114.094 18.691 -99.200 -91.000 TRP 57 1.040 -3.954 112.596 11.654 -99.200 -91.000 TRP6 57 1.020 -5.259 114.434 12.348 -99.200 -91.000 HIS 86 0.900 -4.995 126.910 14.736 -99.200 -91.000 TYR 95 0.840 -7.301 115.207 36.231 -99.200 -91.000 TYR 117 0.840 5.403 119.527 -0.924 -99.200 -91.000 PHE 127 1.000 -1.644 116.638 3.899 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ogkA1 GLY 4 HA2 -0.36 -0.12 0.25 -0.51 4.01 3.28 2ogkA1 GLY 4 HA3 -0.97 0.01 0.31 -0.51 4.01 2.85 2ogkA1 LYS 5 H -0.33 0.47 0.34 -0.55 8.42 8.35 2ogkA1 LYS 5 HA 0.09 0.21 0.79 -0.75 4.32 4.66 2ogkA1 LYS 5 HB2 0.02 -0.04 0.06 -0.04 1.87 1.87 2ogkA1 LYS 5 HB3 -0.00 0.05 -0.16 -0.04 1.79 1.64 2ogkA1 LYS 5 HG2 -0.01 -0.00 -0.05 -0.04 1.46 1.35 2ogkA1 LYS 5 HG3 -0.05 -0.07 -0.37 -0.04 1.46 0.93 2ogkA1 LYS 5 HD2 0.01 0.05 -0.15 -0.04 1.69 1.57 2ogkA1 LYS 5 HD3 0.05 -0.01 -0.08 -0.04 1.68 1.60 2ogkA1 LYS 5 HE2 0.05 -0.02 -0.07 -0.04 2.99 2.91 2ogkA1 LYS 5 HE3 -0.03 -0.04 -0.11 -0.04 2.99 2.77 2ogkA1 ILE 6 H 0.05 0.17 0.07 -0.55 8.25 7.99 2ogkA1 ILE 6 HA -0.12 0.26 0.85 -0.75 4.18 4.42 2ogkA1 ILE 6 HB -0.04 -0.06 0.12 -0.04 1.89 1.88 2ogkA1 ILE 6 HG12 -0.12 -0.04 -0.11 -0.04 1.49 1.18 2ogkA1 ILE 6 HG13 -0.28 0.01 -0.08 -0.04 1.21 0.82 2ogkA1 ILE 6 HG23 -0.13 -0.03 -0.18 -0.04 0.93 0.55 2ogkA1 ILE 6 HD13 -0.50 0.02 -0.15 -0.04 0.88 0.20 2ogkA1 GLU 7 H -0.24 0.44 0.13 -0.55 8.60 8.39 2ogkA1 GLU 7 HA -0.07 -0.02 0.36 -0.75 4.29 3.80 2ogkA1 GLU 7 HB2 -0.48 0.09 0.08 -0.04 2.09 1.74 2ogkA1 GLU 7 HB3 -0.46 -0.02 -0.05 -0.04 1.99 1.42 2ogkA1 GLU 7 HG2 -0.10 -0.03 -0.02 -0.04 2.34 2.15 2ogkA1 GLU 7 HG3 -0.17 0.01 -0.05 -0.04 2.34 2.09 2ogkA1 TRP 8 H -0.51 0.14 0.05 -0.55 7.97 7.10 2ogkA1 TRP 8 HA -0.00 0.24 0.53 -0.75 4.62 4.63 2ogkA1 TRP 8 HB2 -0.01 -0.04 0.17 -0.04 3.23 3.31 2ogkA1 TRP 8 HB3 -0.00 0.09 0.09 -0.04 3.23 3.37 2ogkA1 TRP 8 HD1 -0.00 0.03 -0.14 -0.04 7.22 7.07 2ogkA1 TRP 8 HE1 -0.01 0.01 -0.07 -0.04 10.20 10.09 2ogkA1 TRP 8 HE3 -0.03 0.11 -1.01 -0.04 7.59 6.62 2ogkA1 TRP 8 HZ2 -0.01 0.02 -0.09 -0.04 7.44 7.31 2ogkA1 TRP 8 HZ3 -0.03 0.05 -0.44 -0.04 7.13 6.66 2ogkA1 TRP 8 HH2 -0.02 0.01 -0.18 -0.04 7.19 6.95 2ogkA1 VAL 9 H 0.33 0.43 0.33 -0.55 8.24 8.78 2ogkA1 VAL 9 HA 0.36 0.35 1.06 -0.75 4.13 5.15 2ogkA1 VAL 9 HB -0.01 -0.11 0.09 -0.04 2.12 2.06 2ogkA1 VAL 9 HG13 -0.42 0.01 -0.21 -0.04 0.97 0.30 2ogkA1 VAL 9 HG23 0.13 0.01 -0.15 -0.04 0.95 0.90 2ogkA1 ARG 10 H 0.26 0.69 0.32 -0.55 8.46 9.19 2ogkA1 ARG 10 HA -0.05 0.28 1.23 -0.75 4.34 5.04 2ogkA1 ARG 10 HB2 -0.12 -0.05 0.12 -0.04 1.90 1.81 2ogkA1 ARG 10 HB3 -0.15 0.04 -0.01 -0.04 1.80 1.64 2ogkA1 ARG 10 HG2 -0.41 0.04 0.02 -0.04 1.67 1.29 2ogkA1 ARG 10 HG3 -0.76 -0.11 -0.34 -0.04 1.67 0.43 2ogkA1 ARG 10 HD2 -1.29 -0.02 -0.10 -0.04 3.22 1.76 2ogkA1 ARG 10 HD3 -0.49 0.02 -0.08 -0.04 3.22 2.64 2ogkA1 VAL 11 H 0.03 0.50 0.24 -0.55 8.24 8.46 2ogkA1 VAL 11 HA 0.09 0.44 1.16 -0.75 4.13 5.06 2ogkA1 VAL 11 HB 0.20 -0.09 0.05 -0.04 2.12 2.24 2ogkA1 VAL 11 HG13 0.16 0.02 -0.14 -0.04 0.97 0.97 2ogkA1 VAL 11 HG23 -0.05 -0.00 -0.20 -0.04 0.95 0.66 2ogkA1 SER 12 H 0.08 0.63 0.35 -0.55 8.46 8.98 2ogkA1 SER 12 HA 0.08 0.21 0.82 -0.75 4.49 4.85 2ogkA1 SER 12 HB2 0.05 0.01 0.18 -0.04 3.95 4.15 2ogkA1 SER 12 HB3 0.01 -0.02 0.04 -0.04 3.93 3.91 2ogkA1 ALA 13 H 0.11 0.58 0.44 -0.55 8.40 8.97 2ogkA1 ALA 13 HA 0.10 0.18 0.67 -0.75 4.34 4.53 2ogkA1 ALA 13 HB3 0.09 0.01 -0.01 -0.04 1.41 1.46 2ogkA1 VAL 14 H 0.10 0.22 0.18 -0.55 8.24 8.19 2ogkA1 VAL 14 HA 0.01 0.27 0.99 -0.75 4.13 4.64 2ogkA1 VAL 14 HB 0.09 -0.01 0.08 -0.04 2.12 2.24 2ogkA1 VAL 14 HG13 -0.39 -0.01 -0.21 -0.04 0.97 0.32 2ogkA1 VAL 14 HG23 0.16 0.01 -0.11 -0.04 0.95 0.97 2ogkA1 VAL 15 H -0.18 0.70 0.28 -0.55 8.24 8.49 2ogkA1 VAL 15 HA 0.03 0.14 0.99 -0.75 4.13 4.54 2ogkA1 VAL 15 HB -0.08 -0.03 0.08 -0.04 2.12 2.05 2ogkA1 VAL 15 HG13 -0.01 0.02 -0.23 -0.04 0.97 0.71 2ogkA1 VAL 15 HG23 -0.00 0.01 -0.24 -0.04 0.95 0.67 2ogkA1 HIS 16 H 0.20 0.10 0.09 -0.55 8.41 8.26 2ogkA1 HIS 16 HA -0.05 0.24 0.77 -0.75 4.63 4.83 2ogkA1 HIS 16 HB2 -0.03 -0.04 0.05 -0.04 3.26 3.20 2ogkA1 HIS 16 HB3 -0.03 -0.04 0.12 -0.04 3.20 3.20 2ogkA1 HIS 16 HD2 -0.02 0.01 0.01 -0.04 6.97 6.92 2ogkA1 HIS 16 HE1 -0.00 0.05 -0.08 -0.04 7.75 7.67 2ogkA1 SER 17 H 0.03 0.18 0.19 -0.55 8.46 8.32 2ogkA1 SER 17 HA -0.01 0.14 0.41 -0.75 4.49 4.28 2ogkA1 SER 17 HB2 0.01 -0.06 0.12 -0.04 3.95 3.99 2ogkA1 SER 17 HB3 -0.00 0.03 0.08 -0.04 3.93 4.00 2ogkA1 THR 18 H 0.04 0.02 -0.22 -0.55 8.28 7.57 2ogkA1 THR 18 HA -0.00 0.17 0.60 -0.75 4.39 4.40 2ogkA1 THR 18 HB -0.01 0.02 0.11 -0.04 4.32 4.40 2ogkA1 THR 18 HG23 -0.00 0.00 -0.01 -0.04 1.22 1.17 2ogkA1 GLU 19 H 0.03 0.55 -0.55 -0.55 8.60 8.09 2ogkA1 GLU 19 HA -0.02 0.12 0.79 -0.75 4.29 4.42 2ogkA1 GLU 19 HB2 0.09 -0.14 0.13 -0.04 2.09 2.13 2ogkA1 GLU 19 HB3 0.03 -0.03 -0.08 -0.04 1.99 1.87 2ogkA1 GLU 19 HG2 -0.03 0.00 0.02 -0.04 2.34 2.29 2ogkA1 GLU 19 HG3 -0.02 0.04 -0.03 -0.04 2.34 2.28 2ogkA1 ASP 20 H -0.05 0.16 0.12 -0.55 8.40 8.09 2ogkA1 ASP 20 HA -0.01 0.23 0.87 -0.75 4.63 4.97 2ogkA1 ASP 20 HB2 -0.02 0.14 0.05 -0.04 2.71 2.84 2ogkA1 ASP 20 HB3 -0.05 0.01 0.20 -0.04 2.70 2.83 2ogkA1 ARG 21 H -0.01 0.34 0.12 -0.55 8.46 8.35 2ogkA1 ARG 21 HA 0.01 0.07 0.27 -0.75 4.34 3.93 2ogkA1 ARG 21 HB2 -0.01 0.11 0.08 -0.04 1.90 2.04 2ogkA1 ARG 21 HB3 0.00 -0.03 0.09 -0.04 1.80 1.83 2ogkA1 ARG 21 HG2 0.01 0.00 -0.30 -0.04 1.67 1.35 2ogkA1 ARG 21 HG3 0.01 -0.01 -0.08 -0.04 1.67 1.55 2ogkA1 ARG 21 HD2 0.00 0.02 -0.07 -0.04 3.22 3.13 2ogkA1 ARG 21 HD3 -0.01 0.04 -0.05 -0.04 3.22 3.16 2ogkA1 GLU 22 H 0.01 0.13 -0.17 -0.55 8.60 8.02 2ogkA1 GLU 22 HA 0.04 0.11 0.40 -0.75 4.29 4.08 2ogkA1 GLU 22 HB2 0.04 0.00 0.00 -0.04 2.09 2.09 2ogkA1 GLU 22 HB3 0.04 0.07 0.03 -0.04 1.99 2.09 2ogkA1 GLU 22 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 2ogkA1 GLU 22 HG3 0.02 0.07 0.01 -0.04 2.34 2.40 2ogkA1 LYS 23 H 0.01 0.20 -0.34 -0.55 8.42 7.74 2ogkA1 LYS 23 HA 0.19 0.10 0.48 -0.75 4.32 4.33 2ogkA1 LYS 23 HB2 -0.09 0.12 0.23 -0.04 1.87 2.09 2ogkA1 LYS 23 HB3 -0.36 0.00 -0.00 -0.04 1.79 1.39 2ogkA1 LYS 23 HG2 0.01 0.06 0.04 -0.04 1.46 1.53 2ogkA1 LYS 23 HG3 0.05 -0.06 -0.00 -0.04 1.46 1.41 2ogkA1 LYS 23 HD2 -0.09 -0.07 0.07 -0.04 1.69 1.56 2ogkA1 LYS 23 HD3 -0.29 0.02 0.03 -0.04 1.68 1.39 2ogkA1 LYS 23 HE2 0.07 0.04 0.00 -0.04 2.99 3.07 2ogkA1 LYS 23 HE3 0.05 -0.01 0.00 -0.04 2.99 2.99 2ogkA1 VAL 24 H 0.01 0.36 -0.08 -0.55 8.24 7.98 2ogkA1 VAL 24 HA 0.03 0.07 0.45 -0.75 4.13 3.92 2ogkA1 VAL 24 HB 0.03 0.04 -0.03 -0.04 2.12 2.12 2ogkA1 VAL 24 HG13 0.06 0.02 -0.16 -0.04 0.97 0.84 2ogkA1 VAL 24 HG23 0.00 0.02 -0.08 -0.04 0.95 0.85 2ogkA1 GLY 25 H 0.07 0.44 -0.38 -0.55 8.43 8.02 2ogkA1 GLY 25 HA2 0.12 0.05 0.44 -0.51 4.01 4.11 2ogkA1 GLY 25 HA3 0.09 0.06 0.23 -0.51 4.01 3.88 2ogkA1 GLU 26 H 0.15 0.33 -0.20 -0.55 8.60 8.33 2ogkA1 GLU 26 HA 0.12 0.03 0.44 -0.75 4.29 4.14 2ogkA1 GLU 26 HB2 0.16 0.00 0.14 -0.04 2.09 2.35 2ogkA1 GLU 26 HB3 0.36 0.10 0.19 -0.04 1.99 2.60 2ogkA1 GLU 26 HG2 -0.07 -0.02 0.01 -0.04 2.34 2.22 2ogkA1 GLU 26 HG3 -0.00 0.11 -0.16 -0.04 2.34 2.25 2ogkA1 ALA 27 H 0.22 0.32 -0.32 -0.55 8.40 8.08 2ogkA1 ALA 27 HA 0.17 0.11 0.05 -0.75 4.34 3.91 2ogkA1 ALA 27 HB3 0.16 0.05 0.07 -0.04 1.41 1.64 2ogkA1 ILE 28 H 0.15 0.16 -0.57 -0.55 8.25 7.44 2ogkA1 ILE 28 HA 0.13 0.07 0.41 -0.75 4.18 4.03 2ogkA1 ILE 28 HB 0.18 0.10 0.07 -0.04 1.89 2.21 2ogkA1 ILE 28 HG12 0.12 -0.03 -0.14 -0.04 1.49 1.40 2ogkA1 ILE 28 HG13 0.12 0.38 0.04 -0.04 1.21 1.71 2ogkA1 ILE 28 HG23 0.15 -0.02 -0.26 -0.04 0.93 0.76 2ogkA1 ILE 28 HD13 0.12 -0.04 -0.22 -0.04 0.88 0.70 2ogkA1 SER 29 H 0.20 0.55 -0.08 -0.55 8.46 8.58 2ogkA1 SER 29 HA 0.13 -0.03 0.30 -0.75 4.49 4.15 2ogkA1 SER 29 HB2 0.21 -0.00 0.07 -0.04 3.95 4.18 2ogkA1 SER 29 HB3 0.36 -0.08 0.08 -0.04 3.93 4.25 2ogkA1 THR 30 H 0.10 0.17 -1.18 -0.55 8.28 6.82 2ogkA1 THR 30 HA 0.02 0.06 0.41 -0.75 4.39 4.13 2ogkA1 THR 30 HB 0.03 0.16 -0.02 -0.04 4.32 4.46 2ogkA1 THR 30 HG23 -0.03 -0.04 -0.23 -0.04 1.22 0.89 2ogkA1 LEU 31 H 0.04 0.58 -0.19 -0.55 8.37 8.25 2ogkA1 LEU 31 HA -0.23 0.13 0.52 -0.75 4.35 4.01 2ogkA1 LEU 31 HB2 -0.27 0.02 -0.03 -0.04 1.64 1.32 2ogkA1 LEU 31 HB3 -0.26 -0.07 0.08 -0.04 1.64 1.35 2ogkA1 LEU 31 HG 0.02 0.11 0.02 -0.04 1.64 1.75 2ogkA1 LEU 31 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.83 2ogkA1 LEU 31 HD23 -0.09 -0.01 -0.23 -0.04 0.89 0.52 2ogkA1 PHE 32 H 0.02 0.41 -0.59 -0.55 8.34 7.63 2ogkA1 PHE 32 HA -0.34 0.20 0.98 -0.75 4.62 4.71 2ogkA1 PHE 32 HB2 -0.31 0.04 0.06 -0.04 3.15 2.90 2ogkA1 PHE 32 HB3 -0.42 0.13 0.00 -0.04 3.06 2.74 2ogkA1 PHE 32 HD2 -0.56 0.05 -0.17 -0.04 7.28 6.56 2ogkA1 PHE 32 HE2 -0.29 -0.03 -0.18 -0.04 7.38 6.84 2ogkA1 PHE 32 HZ -0.30 -0.07 -0.16 -0.04 7.32 6.74 2ogkA1 PRO 33 HA 0.00 0.15 0.55 -0.51 4.44 4.63 2ogkA1 PRO 33 HB2 0.14 -0.04 0.06 -0.04 2.28 2.39 2ogkA1 PRO 33 HB3 -0.01 0.04 0.06 -0.04 2.02 2.06 2ogkA1 PRO 33 HG2 0.06 0.04 -0.07 -0.04 2.03 2.02 2ogkA1 PRO 33 HG3 -0.17 0.09 -0.04 -0.04 2.03 1.87 2ogkA1 PRO 33 HD2 -1.16 0.03 0.05 -0.04 3.68 2.56 2ogkA1 PRO 33 HD3 -0.46 0.29 0.24 -0.04 3.65 3.68 2ogkA1 PHE 34 H -0.24 0.27 -0.35 -0.55 8.34 7.47 2ogkA1 PHE 34 HA 0.13 0.07 0.47 -0.75 4.62 4.55 2ogkA1 PHE 34 HB2 0.14 -0.07 0.09 -0.04 3.15 3.27 2ogkA1 PHE 34 HB3 0.12 0.12 -0.10 -0.04 3.06 3.17 2ogkA1 PHE 34 HD2 0.19 0.22 -0.36 -0.04 7.28 7.29 2ogkA1 PHE 34 HE2 0.27 -0.00 -0.12 -0.04 7.38 7.49 2ogkA1 PHE 34 HZ 0.28 0.03 -0.05 -0.04 7.32 7.54 2ogkA1 GLU 35 H 0.33 0.08 0.11 -0.55 8.60 8.57 2ogkA1 GLU 35 HA 0.21 0.10 0.48 -0.75 4.29 4.33 2ogkA1 GLU 35 HB2 0.15 -0.05 0.15 -0.04 2.09 2.30 2ogkA1 GLU 35 HB3 0.08 0.02 -0.05 -0.04 1.99 2.00 2ogkA1 GLU 35 HG2 0.03 0.05 0.07 -0.04 2.34 2.44 2ogkA1 GLU 35 HG3 0.08 -0.01 0.04 -0.04 2.34 2.41 2ogkA1 PHE 36 H -0.18 0.30 0.27 -0.55 8.34 8.17 2ogkA1 PHE 36 HA 0.04 0.10 0.68 -0.75 4.62 4.69 2ogkA1 PHE 36 HB2 -0.29 -0.03 0.10 -0.04 3.15 2.89 2ogkA1 PHE 36 HB3 -0.19 0.10 -0.22 -0.04 3.06 2.72 2ogkA1 PHE 36 HD2 -0.38 0.08 -0.13 -0.04 7.28 6.82 2ogkA1 PHE 36 HE2 -0.20 0.01 -0.14 -0.04 7.38 7.02 2ogkA1 PHE 36 HZ -0.14 0.00 -0.12 -0.04 7.32 7.02 2ogkA1 GLU 37 H 0.03 0.21 0.20 -0.55 8.60 8.50 2ogkA1 GLU 37 HA -0.35 0.16 0.99 -0.75 4.29 4.34 2ogkA1 GLU 37 HB2 -0.07 -0.04 -0.07 -0.04 2.09 1.87 2ogkA1 GLU 37 HB3 -0.04 -0.01 0.08 -0.04 1.99 1.98 2ogkA1 GLU 37 HG2 -0.06 0.04 -0.09 -0.04 2.34 2.18 2ogkA1 GLU 37 HG3 -0.12 0.02 0.08 -0.04 2.34 2.28 2ogkA1 ILE 38 H -0.20 0.16 0.16 -0.55 8.25 7.83 2ogkA1 ILE 38 HA 0.04 0.30 0.88 -0.75 4.18 4.65 2ogkA1 ILE 38 HB -0.04 -0.03 0.06 -0.04 1.89 1.83 2ogkA1 ILE 38 HG12 0.29 0.06 -0.22 -0.04 1.49 1.57 2ogkA1 ILE 38 HG13 -0.29 -0.03 -0.10 -0.04 1.21 0.75 2ogkA1 ILE 38 HG23 0.06 0.00 -0.21 -0.04 0.93 0.75 2ogkA1 ILE 38 HD13 0.10 0.01 -0.06 -0.04 0.88 0.89 2ogkA1 ALA 39 H 0.02 0.64 0.35 -0.55 8.40 8.87 2ogkA1 ALA 39 HA -0.01 0.13 0.92 -0.75 4.34 4.62 2ogkA1 ALA 39 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 2ogkA1 VAL 40 H 0.00 0.16 0.17 -0.55 8.24 8.03 2ogkA1 VAL 40 HA 0.03 0.39 0.97 -0.75 4.13 4.76 2ogkA1 VAL 40 HB -0.00 -0.03 0.16 -0.04 2.12 2.21 2ogkA1 VAL 40 HG13 -0.00 0.00 -0.09 -0.04 0.97 0.84 2ogkA1 VAL 40 HG23 0.00 -0.00 -0.05 -0.04 0.95 0.86 2ogkA1 SER 41 H 0.06 0.51 0.40 -0.55 8.46 8.88 2ogkA1 SER 41 HA 0.03 0.19 0.88 -0.75 4.49 4.83 2ogkA1 SER 41 HB2 0.07 -0.00 0.14 -0.04 3.95 4.11 2ogkA1 SER 41 HB3 0.05 0.02 -0.15 -0.04 3.93 3.81 2ogkA1 LYS 42 H 0.04 0.21 0.12 -0.55 8.42 8.23 2ogkA1 LYS 42 HA -0.07 0.28 1.11 -0.75 4.32 4.88 2ogkA1 LYS 42 HB2 -0.00 -0.04 0.10 -0.04 1.87 1.89 2ogkA1 LYS 42 HB3 -0.03 0.07 0.04 -0.04 1.79 1.83 2ogkA1 LYS 42 HG2 -0.02 -0.01 -0.06 -0.04 1.46 1.33 2ogkA1 LYS 42 HG3 -0.04 0.09 -0.09 -0.04 1.46 1.38 2ogkA1 LYS 42 HD2 -0.02 0.05 -0.85 -0.04 1.69 0.83 2ogkA1 LYS 42 HD3 -0.01 -0.03 -0.17 -0.04 1.68 1.43 2ogkA1 LYS 42 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.85 2ogkA1 LYS 42 HE3 -0.02 0.02 -0.11 -0.04 2.99 2.83 2ogkA1 MET 51 HA -0.27 0.17 0.38 -0.75 4.52 4.05 2ogkA1 MET 51 HB2 -0.13 -0.04 0.21 -0.04 2.15 2.15 2ogkA1 MET 51 HB3 -0.23 -0.02 0.07 -0.04 2.03 1.82 2ogkA1 MET 51 HG2 -0.21 -0.10 0.09 -0.04 2.63 2.37 2ogkA1 MET 51 HG3 -0.13 -0.00 0.04 -0.04 2.56 2.42 2ogkA1 MET 51 HE3 -0.13 -0.00 -0.08 -0.04 2.10 1.84 2ogkA1 GLU 52 H -0.25 0.36 0.30 -0.55 8.60 8.47 2ogkA1 GLU 52 HA -0.30 0.05 1.00 -0.75 4.29 4.28 2ogkA1 GLU 52 HB2 -0.07 0.44 0.38 -0.04 2.09 2.79 2ogkA1 GLU 52 HB3 -0.10 -0.05 0.11 -0.04 1.99 1.91 2ogkA1 GLU 52 HG2 -0.10 0.01 0.09 -0.04 2.34 2.29 2ogkA1 GLU 52 HG3 -0.06 -0.05 -0.14 -0.04 2.34 2.06 2ogkA1 TYR 53 H -0.01 0.34 0.21 -0.55 8.29 8.29 2ogkA1 TYR 53 HA -0.02 0.27 1.14 -0.75 4.56 5.20 2ogkA1 TYR 53 HB2 -0.02 -0.07 0.03 -0.04 3.06 2.96 2ogkA1 TYR 53 HB3 -0.01 0.08 -0.00 -0.04 2.98 3.01 2ogkA1 TYR 53 HD2 -0.02 0.02 -0.11 -0.04 7.15 7.00 2ogkA1 TYR 53 HE2 -0.02 0.02 -0.11 -0.04 6.85 6.69 2ogkA1 LEU 54 H 0.15 0.66 0.35 -0.55 8.37 8.98 2ogkA1 LEU 54 HA 0.07 0.20 0.77 -0.75 4.35 4.64 2ogkA1 LEU 54 HB2 0.09 -0.03 0.06 -0.04 1.64 1.72 2ogkA1 LEU 54 HB3 0.08 -0.00 -0.07 -0.04 1.64 1.61 2ogkA1 LEU 54 HG 0.05 -0.02 -0.31 -0.04 1.64 1.32 2ogkA1 LEU 54 HD13 0.06 0.01 -0.23 -0.04 0.93 0.73 2ogkA1 LEU 54 HD23 0.03 0.06 -0.24 -0.04 0.89 0.70 2ogkA1 GLU 55 H 0.05 0.37 0.27 -0.55 8.60 8.74 2ogkA1 GLU 55 HA 0.04 0.29 1.23 -0.75 4.29 5.09 2ogkA1 GLU 55 HB2 -0.00 -0.05 0.11 -0.04 2.09 2.11 2ogkA1 GLU 55 HB3 -0.03 0.04 -0.01 -0.04 1.99 1.95 2ogkA1 GLU 55 HG2 -0.02 0.07 -0.14 -0.04 2.34 2.21 2ogkA1 GLU 55 HG3 0.05 -0.07 -0.47 -0.04 2.34 1.80 2ogkA1 VAL 56 H 0.05 0.99 0.48 -0.55 8.24 9.20 2ogkA1 VAL 56 HA 0.07 0.26 1.10 -0.75 4.13 4.80 2ogkA1 VAL 56 HB 0.14 -0.02 0.11 -0.04 2.12 2.31 2ogkA1 VAL 56 HG13 0.02 0.01 -0.02 -0.04 0.97 0.94 2ogkA1 VAL 56 HG23 0.15 0.02 -0.25 -0.04 0.95 0.83 2ogkA1 GLU 57 H 0.05 0.23 0.29 -0.55 8.60 8.62 2ogkA1 GLU 57 HA -0.04 0.34 1.07 -0.75 4.29 4.91 2ogkA1 GLU 57 HB2 -0.11 0.02 -0.08 -0.04 2.09 1.88 2ogkA1 GLU 57 HB3 -0.03 -0.05 0.03 -0.04 1.99 1.90 2ogkA1 GLU 57 HG2 -0.03 -0.06 -0.14 -0.04 2.34 2.07 2ogkA1 GLU 57 HG3 -0.20 0.06 0.07 -0.04 2.34 2.23 2ogkA1 LEU 58 H 0.05 0.41 0.32 -0.55 8.37 8.61 2ogkA1 LEU 58 HA 0.11 0.07 0.89 -0.75 4.35 4.67 2ogkA1 LEU 58 HB2 0.02 0.10 0.08 -0.04 1.64 1.81 2ogkA1 LEU 58 HB3 0.11 -0.04 -0.07 -0.04 1.64 1.60 2ogkA1 LEU 58 HG 0.24 -0.10 -0.08 -0.04 1.64 1.66 2ogkA1 LEU 58 HD13 0.32 0.06 -0.09 -0.04 0.93 1.18 2ogkA1 LEU 58 HD23 -0.03 0.02 -0.17 -0.04 0.89 0.66 2ogkA1 THR 59 H 0.08 0.01 0.18 -0.55 8.28 8.00 2ogkA1 THR 59 HA 0.14 0.35 1.03 -0.75 4.39 5.16 2ogkA1 THR 59 HB 0.07 0.02 0.04 -0.04 4.32 4.41 2ogkA1 THR 59 HG23 0.11 0.03 -0.06 -0.04 1.22 1.26 2ogkA1 LYS 60 H 0.05 0.01 0.18 -0.55 8.42 8.10 2ogkA1 LYS 60 HA 0.03 0.12 0.54 -0.75 4.32 4.25 2ogkA1 LYS 60 HB2 -0.01 -0.03 0.26 -0.04 1.87 2.05 2ogkA1 LYS 60 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.84 2ogkA1 LYS 60 HG2 0.01 0.07 0.09 -0.04 1.46 1.59 2ogkA1 LYS 60 HG3 0.03 -0.04 0.14 -0.04 1.46 1.54 2ogkA1 LYS 60 HD2 0.01 0.05 0.06 -0.04 1.69 1.77 2ogkA1 LYS 60 HD3 -0.00 0.01 0.09 -0.04 1.68 1.74 2ogkA1 LYS 60 HE2 -0.01 0.06 0.04 -0.04 2.99 3.03 2ogkA1 LYS 60 HE3 -0.03 -0.08 0.06 -0.04 2.99 2.90 2ogkA1 SER 61 H 0.04 0.27 0.30 -0.55 8.46 8.52 2ogkA1 SER 61 HA 0.06 0.12 0.31 -0.75 4.49 4.23 2ogkA1 SER 61 HB2 0.04 0.04 0.04 -0.04 3.95 4.04 2ogkA1 SER 61 HB3 0.04 0.12 0.17 -0.04 3.93 4.21 2ogkA1 SER 62 H 0.01 0.04 -0.35 -0.55 8.46 7.62 2ogkA1 SER 62 HA 0.02 0.10 0.42 -0.75 4.49 4.28 2ogkA1 SER 62 HB2 -0.06 0.07 -0.03 -0.04 3.95 3.88 2ogkA1 SER 62 HB3 -0.01 0.06 0.07 -0.04 3.93 4.01 2ogkA1 GLU 63 H -0.07 0.14 -0.05 -0.55 8.60 8.08 2ogkA1 GLU 63 HA -0.36 0.07 0.37 -0.75 4.29 3.61 2ogkA1 GLU 63 HB2 0.00 0.00 0.11 -0.04 2.09 2.16 2ogkA1 GLU 63 HB3 -0.19 0.06 0.02 -0.04 1.99 1.84 2ogkA1 GLU 63 HG2 -0.62 0.05 0.04 -0.04 2.34 1.76 2ogkA1 GLU 63 HG3 -0.17 -0.11 0.12 -0.04 2.34 2.15 2ogkA1 ILE 64 H 0.09 0.44 -0.27 -0.55 8.25 7.96 2ogkA1 ILE 64 HA 0.23 0.03 0.33 -0.75 4.18 4.02 2ogkA1 ILE 64 HB 0.10 0.04 0.03 -0.04 1.89 2.03 2ogkA1 ILE 64 HG12 0.12 -0.08 -0.28 -0.04 1.49 1.22 2ogkA1 ILE 64 HG13 0.10 0.02 -0.57 -0.04 1.21 0.72 2ogkA1 ILE 64 HG23 0.09 0.04 -0.19 -0.04 0.93 0.83 2ogkA1 ILE 64 HD13 0.10 0.00 -0.28 -0.04 0.88 0.66 2ogkA1 LYS 65 H 0.13 0.77 -0.04 -0.55 8.42 8.72 2ogkA1 LYS 65 HA 0.21 0.00 0.37 -0.75 4.32 4.14 2ogkA1 LYS 65 HB2 0.10 0.02 0.16 -0.04 1.87 2.11 2ogkA1 LYS 65 HB3 0.10 0.08 0.17 -0.04 1.79 2.10 2ogkA1 LYS 65 HG2 0.09 -0.03 -0.00 -0.04 1.46 1.47 2ogkA1 LYS 65 HG3 0.13 -0.02 -0.05 -0.04 1.46 1.48 2ogkA1 LYS 65 HD2 0.09 -0.02 0.03 -0.04 1.69 1.76 2ogkA1 LYS 65 HD3 0.10 0.01 0.02 -0.04 1.68 1.77 2ogkA1 LYS 65 HE2 0.15 0.05 0.02 -0.04 2.99 3.17 2ogkA1 LYS 65 HE3 0.25 -0.04 0.10 -0.04 2.99 3.25 2ogkA1 LYS 66 H 0.17 0.58 -0.18 -0.55 8.42 8.43 2ogkA1 LYS 66 HA 0.15 0.02 0.49 -0.75 4.32 4.23 2ogkA1 LYS 66 HB2 0.10 0.00 0.07 -0.04 1.87 1.99 2ogkA1 LYS 66 HB3 0.19 -0.00 0.08 -0.04 1.79 2.02 2ogkA1 LYS 66 HG2 0.36 0.03 -0.16 -0.04 1.46 1.65 2ogkA1 LYS 66 HG3 0.15 -0.03 0.03 -0.04 1.46 1.57 2ogkA1 LYS 66 HD2 0.07 -0.04 -0.04 -0.04 1.69 1.63 2ogkA1 LYS 66 HD3 0.09 -0.04 -0.09 -0.04 1.68 1.61 2ogkA1 LYS 66 HE2 0.12 -0.01 -0.02 -0.04 2.99 3.04 2ogkA1 LYS 66 HE3 0.12 -0.04 -0.02 -0.04 2.99 3.00 2ogkA1 PHE 67 H 0.51 0.80 -0.04 -0.55 8.34 9.05 2ogkA1 PHE 67 HA 0.08 0.04 0.45 -0.75 4.62 4.44 2ogkA1 PHE 67 HB2 0.38 -0.04 0.09 -0.04 3.15 3.54 2ogkA1 PHE 67 HB3 0.24 0.05 0.22 -0.04 3.06 3.54 2ogkA1 PHE 67 HD2 -0.24 -0.00 -0.06 -0.04 7.28 6.93 2ogkA1 PHE 67 HE2 -0.55 0.01 -0.11 -0.04 7.38 6.68 2ogkA1 PHE 67 HZ -0.19 -0.03 -0.10 -0.04 7.32 6.96 2ogkA1 TRP 68 H 0.54 0.63 -0.06 -0.55 7.97 8.53 2ogkA1 TRP 68 HA -0.12 -0.00 0.37 -0.75 4.62 4.11 2ogkA1 TRP 68 HB2 0.15 -0.01 0.06 -0.04 3.23 3.39 2ogkA1 TRP 68 HB3 0.07 0.12 0.12 -0.04 3.23 3.50 2ogkA1 TRP 68 HD1 -0.00 0.02 -0.09 -0.04 7.22 7.10 2ogkA1 TRP 68 HE1 -0.06 0.33 -0.05 -0.04 10.20 10.38 2ogkA1 TRP 68 HE3 0.07 -0.01 -0.06 -0.04 7.59 7.55 2ogkA1 TRP 68 HZ2 -0.08 0.03 -0.31 -0.04 7.44 7.04 2ogkA1 TRP 68 HZ3 -0.00 -0.01 -0.13 -0.04 7.13 6.95 2ogkA1 TRP 68 HH2 -0.06 -0.01 -0.11 -0.04 7.19 6.97 2ogkA1 LYS 69 H 0.14 0.50 -0.09 -0.55 8.42 8.42 2ogkA1 LYS 69 HA -0.26 0.02 0.41 -0.75 4.32 3.73 2ogkA1 ASN 70 H -0.14 0.40 -0.45 -0.55 8.53 7.79 2ogkA1 ASN 70 HA -0.17 -0.01 0.45 -0.75 4.76 4.28 2ogkA1 ASN 70 HB2 -0.08 0.04 0.13 -0.04 2.88 2.94 2ogkA1 ASN 70 HB3 -0.28 0.26 0.17 -0.04 2.79 2.91 2ogkA1 ASN 70 HD21 -0.10 0.00 -0.01 -0.04 7.03 6.88 2ogkA1 ASN 70 HD22 -0.10 -0.05 0.06 -0.04 7.74 7.61 2ogkA1 LEU 71 H -0.54 0.46 -0.08 -0.55 8.37 7.67 2ogkA1 LEU 71 HA -0.43 0.05 0.41 -0.75 4.35 3.62 2ogkA1 LEU 71 HB2 -0.88 0.08 0.06 -0.04 1.64 0.86 2ogkA1 LEU 71 HB3 -0.73 0.11 0.15 -0.04 1.64 1.13 2ogkA1 LEU 71 HG -0.40 -0.05 -0.28 -0.04 1.64 0.88 2ogkA1 LEU 71 HD13 -0.25 -0.01 -0.07 -0.04 0.93 0.56 2ogkA1 LEU 71 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 2ogkA1 LEU 72 H -0.73 0.58 -0.10 -0.55 8.37 7.57 2ogkA1 LEU 72 HA -0.43 -0.01 0.42 -0.75 4.35 3.57 2ogkA1 LEU 72 HB2 -0.50 0.13 0.12 -0.04 1.64 1.34 2ogkA1 LEU 72 HB3 -0.31 -0.03 -0.02 -0.04 1.64 1.23 2ogkA1 LEU 72 HG -1.83 0.08 -0.00 -0.04 1.64 -0.16 2ogkA1 LEU 72 HD13 -0.12 0.02 -0.05 -0.04 0.93 0.73 2ogkA1 LEU 72 HD23 -0.41 -0.02 -0.01 -0.04 0.89 0.41 2ogkA1 GLU 73 H -0.29 0.42 -0.29 -0.55 8.60 7.90 2ogkA1 GLU 73 HA -0.14 -0.02 0.45 -0.75 4.29 3.83 2ogkA1 GLU 73 HB2 -0.16 0.18 0.20 -0.04 2.09 2.27 2ogkA1 GLU 73 HB3 -0.11 -0.07 0.03 -0.04 1.99 1.80 2ogkA1 GLU 73 HG2 -0.10 -0.11 0.06 -0.04 2.34 2.15 2ogkA1 GLU 73 HG3 -0.16 0.37 0.18 -0.04 2.34 2.69 2ogkA1 LEU 74 H -0.22 0.49 -0.20 -0.55 8.37 7.91 2ogkA1 LEU 74 HA -0.11 0.04 0.54 -0.75 4.35 4.07 2ogkA1 LEU 74 HB2 -0.20 0.06 0.10 -0.04 1.64 1.56 2ogkA1 LEU 74 HB3 -0.13 -0.09 0.09 -0.04 1.64 1.48 2ogkA1 LEU 74 HG -0.17 0.18 0.07 -0.04 1.64 1.68 2ogkA1 LEU 74 HD13 -0.17 -0.02 -0.06 -0.04 0.93 0.64 2ogkA1 LEU 74 HD23 -0.09 -0.02 0.01 -0.04 0.89 0.74 2ogkA1 LEU 75 H -0.19 0.30 -0.39 -0.55 8.37 7.54 2ogkA1 LEU 75 HA -0.10 0.14 0.57 -0.75 4.35 4.21 2ogkA1 LEU 75 HB2 -0.20 0.15 0.16 -0.04 1.64 1.71 2ogkA1 LEU 75 HB3 -0.11 -0.24 -0.18 -0.04 1.64 1.07 2ogkA1 LEU 75 HG -0.15 0.06 -0.14 -0.04 1.64 1.37 2ogkA1 LEU 75 HD13 -0.18 -0.01 -0.21 -0.04 0.93 0.50 2ogkA1 LEU 75 HD23 -0.06 -0.02 -0.17 -0.04 0.89 0.60 2ogkA1 GLY 76 H -0.12 0.53 -0.09 -0.55 8.43 8.21 2ogkA1 GLY 76 HA2 -0.08 0.11 0.35 -0.51 4.01 3.89 2ogkA1 GLY 76 HA3 -0.06 0.02 0.43 -0.51 4.01 3.89 2ogkA1 GLU 77 H -0.04 0.21 0.27 -0.55 8.60 8.48 2ogkA1 GLU 77 HA -0.03 0.08 0.44 -0.75 4.29 4.02 2ogkA1 GLU 77 HB2 -0.03 0.03 0.21 -0.04 2.09 2.26 2ogkA1 GLU 77 HB3 -0.02 0.03 0.04 -0.04 1.99 1.99 2ogkA1 GLU 77 HG2 -0.02 0.01 0.06 -0.04 2.34 2.35 2ogkA1 GLU 77 HG3 -0.02 -0.03 0.09 -0.04 2.34 2.34 2ogkA1 GLN 78 H -0.05 0.51 -0.28 -0.55 8.47 8.10 2ogkA1 GLN 78 HA -0.02 0.02 0.45 -0.75 4.36 4.05 2ogkA1 GLN 78 HB2 -0.05 0.10 -0.05 -0.04 2.15 2.11 2ogkA1 GLN 78 HB3 -0.03 -0.08 0.10 -0.04 2.02 1.97 2ogkA1 GLN 78 HG2 -0.02 -0.07 0.07 -0.04 2.40 2.33 2ogkA1 GLN 78 HG3 -0.04 0.23 0.18 -0.04 2.39 2.72 2ogkA1 GLN 78 HE21 -0.03 0.02 0.39 -0.04 6.97 7.30 2ogkA1 GLN 78 HE22 -0.04 0.24 0.24 -0.04 7.69 8.08 2ogkA1 ALA 79 H -0.06 0.53 -0.56 -0.55 8.40 7.77 2ogkA1 ALA 79 HA -0.06 0.02 0.41 -0.75 4.34 3.96 2ogkA1 ALA 79 HB3 -0.10 0.06 0.10 -0.04 1.41 1.43 2ogkA1 GLU 80 H -0.03 0.36 -0.37 -0.55 8.60 8.02 2ogkA1 GLU 80 HA -0.00 0.12 0.53 -0.75 4.29 4.18 2ogkA1 GLU 81 H -0.01 0.25 -0.25 -0.55 8.60 8.04 2ogkA1 GLU 81 HA 0.00 0.06 0.50 -0.75 4.29 4.09 2ogkA1 GLU 81 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.11 2ogkA1 GLU 81 HB3 -0.00 0.14 0.07 -0.04 1.99 2.16 2ogkA1 GLU 81 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 2ogkA1 GLU 81 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 2ogkA1 ILE 82 H 0.01 0.30 -0.45 -0.55 8.25 7.55 2ogkA1 ILE 82 HA 0.03 0.07 0.45 -0.75 4.18 3.97 2ogkA1 ILE 82 HB 0.05 0.13 0.14 -0.04 1.89 2.17 2ogkA1 ILE 82 HG12 0.01 0.19 0.11 -0.04 1.49 1.76 2ogkA1 ILE 82 HG13 0.03 -0.00 0.00 -0.04 1.21 1.20 2ogkA1 ILE 82 HG23 0.09 -0.01 -0.11 -0.04 0.93 0.86 2ogkA1 ILE 82 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.78 2ogkA1 LEU 83 H 0.02 0.37 -0.07 -0.55 8.37 8.16 2ogkA1 LEU 83 HA 0.02 0.01 0.33 -0.75 4.35 3.95 2ogkA1 LEU 83 HB2 0.01 0.17 0.20 -0.04 1.64 1.98 2ogkA1 LEU 83 HB3 0.01 -0.03 -0.03 -0.04 1.64 1.56 2ogkA1 LEU 83 HG 0.03 0.04 0.10 -0.04 1.64 1.78 2ogkA1 LEU 83 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 2ogkA1 LEU 83 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 2ogkA1 SER 84 H 0.01 0.37 -0.25 -0.55 8.46 8.05 2ogkA1 SER 84 HA 0.01 -0.00 0.35 -0.75 4.49 4.10 2ogkA1 SER 84 HB2 0.01 0.09 -0.03 -0.04 3.95 3.97 2ogkA1 SER 84 HB3 0.01 -0.06 0.09 -0.04 3.93 3.92 2ogkA1 THR 85 H 0.02 0.59 -0.58 -0.55 8.28 7.76 2ogkA1 THR 85 HA 0.01 0.17 1.09 -0.75 4.39 4.90 2ogkA1 THR 85 HB 0.03 -0.02 0.02 -0.04 4.32 4.31 2ogkA1 THR 85 HG23 0.02 -0.05 0.06 -0.04 1.22 1.21 2ogkA1 LEU 86 H 0.01 0.51 -0.01 -0.55 8.37 8.34 2ogkA1 LEU 86 HA 0.01 -0.01 0.28 -0.75 4.35 3.88 2ogkA1 LEU 86 HB2 0.00 0.01 0.07 -0.04 1.64 1.68 2ogkA1 LEU 86 HB3 -0.02 -0.05 -0.01 -0.04 1.64 1.52 2ogkA1 LEU 86 HG 0.01 0.15 0.15 -0.04 1.64 1.92 2ogkA1 LEU 86 HD13 -0.01 -0.00 -0.14 -0.04 0.93 0.74 2ogkA1 LEU 86 HD23 0.01 -0.02 -0.16 -0.04 0.89 0.69 2ogkA1 GLU 87 H 0.01 0.15 -0.38 -0.55 8.60 7.83 2ogkA1 GLU 87 HA 0.00 0.02 0.40 -0.75 4.29 3.96 2ogkA1 GLU 87 HB2 0.00 -0.02 0.07 -0.04 2.09 2.11 2ogkA1 GLU 87 HB3 0.01 0.03 0.07 -0.04 1.99 2.05 2ogkA1 GLU 87 HG2 0.01 0.00 0.04 -0.04 2.34 2.34 2ogkA1 GLU 87 HG3 0.00 -0.04 0.00 -0.04 2.34 2.26 2ogkA1 ASP 88 H 0.02 0.39 0.01 -0.55 8.40 8.28 2ogkA1 ASP 88 HA 0.02 0.10 0.64 -0.75 4.63 4.65 2ogkA1 ASP 88 HB2 0.02 0.07 0.12 -0.04 2.71 2.87 2ogkA1 ASP 88 HB3 0.02 -0.04 0.10 -0.04 2.70 2.74 2ogkA1 ARG 89 H 0.03 0.34 -0.25 -0.55 8.46 8.03 2ogkA1 ARG 89 HA 0.09 0.07 0.58 -0.75 4.34 4.33 2ogkA1 ARG 89 HB2 0.03 0.04 0.03 -0.04 1.90 1.95 2ogkA1 ARG 89 HB3 0.06 -0.06 0.06 -0.04 1.80 1.83 2ogkA1 ARG 89 HG2 0.06 0.01 0.01 -0.04 1.67 1.71 2ogkA1 ARG 89 HG3 0.04 0.07 -0.15 -0.04 1.67 1.59 2ogkA1 ARG 89 HD2 0.04 0.00 -0.20 -0.04 3.22 3.02 2ogkA1 ARG 89 HD3 0.06 0.02 -0.04 -0.04 3.22 3.22 2ogkA1 ILE 90 H 0.02 0.48 -0.04 -0.55 8.25 8.16 2ogkA1 ILE 90 HA -0.05 0.21 0.66 -0.75 4.18 4.25 2ogkA1 ILE 90 HB -0.02 0.04 0.06 -0.04 1.89 1.93 2ogkA1 ILE 90 HG12 -0.09 -0.07 -0.13 -0.04 1.49 1.15 2ogkA1 ILE 90 HG13 -0.03 0.13 0.06 -0.04 1.21 1.33 2ogkA1 ILE 90 HG23 -0.07 -0.00 -0.26 -0.04 0.93 0.56 2ogkA1 ILE 90 HD13 -0.06 -0.03 -0.15 -0.04 0.88 0.60 2ogkA1 ASP 91 H 0.00 0.37 0.25 -0.55 8.40 8.47 2ogkA1 ASP 91 HA 0.05 0.33 0.83 -0.75 4.63 5.09 2ogkA1 ASP 91 HB2 0.09 -0.13 0.20 -0.04 2.71 2.82 2ogkA1 ASP 91 HB3 0.18 0.17 0.06 -0.04 2.70 3.08 2ogkA1 GLU 92 H 0.03 0.21 0.16 -0.55 8.60 8.46 2ogkA1 GLU 92 HA 0.00 0.12 0.44 -0.75 4.29 4.10 2ogkA1 GLU 92 HB2 0.01 0.02 0.17 -0.04 2.09 2.25 2ogkA1 GLU 92 HB3 0.01 0.04 0.15 -0.04 1.99 2.16 2ogkA1 GLU 92 HG2 0.03 -0.01 0.11 -0.04 2.34 2.43 2ogkA1 GLU 92 HG3 0.03 0.01 -0.10 -0.04 2.34 2.24 2ogkA1 GLN 93 H 0.02 -0.01 -0.63 -0.55 8.47 7.31 2ogkA1 GLN 93 HA -0.01 0.23 0.84 -0.75 4.36 4.67 2ogkA1 GLN 93 HB2 0.05 -0.05 0.01 -0.04 2.15 2.12 2ogkA1 GLN 93 HB3 0.03 0.03 0.13 -0.04 2.02 2.18 2ogkA1 GLN 93 HG2 0.06 0.01 -0.02 -0.04 2.40 2.40 2ogkA1 GLN 93 HG3 0.03 0.05 0.01 -0.04 2.39 2.44 2ogkA1 GLN 93 HE21 0.02 -0.02 -0.15 -0.04 6.97 6.78 2ogkA1 GLN 93 HE22 0.02 0.06 -0.11 -0.04 7.69 7.62 2ogkA1 ASN 94 H -0.03 0.53 -0.20 -0.55 8.53 8.28 2ogkA1 ASN 94 HA -0.08 0.10 0.26 -0.75 4.76 4.29 2ogkA1 ASN 94 HB2 -0.12 0.22 0.03 -0.04 2.88 2.97 2ogkA1 ASN 94 HB3 -0.11 -0.06 0.20 -0.04 2.79 2.78 2ogkA1 ASN 94 HD21 -0.05 0.01 -0.10 -0.04 7.03 6.85 2ogkA1 ASN 94 HD22 -0.07 0.09 -0.25 -0.04 7.74 7.47 2ogkA1 VAL 95 H -0.09 -0.06 -0.23 -0.55 8.24 7.31 2ogkA1 VAL 95 HA -0.29 0.36 1.00 -0.75 4.13 4.46 2ogkA1 VAL 95 HB -0.12 -0.10 0.04 -0.04 2.12 1.89 2ogkA1 VAL 95 HG13 -0.18 0.01 -0.29 -0.04 0.97 0.47 2ogkA1 VAL 95 HG23 -0.03 0.02 -0.17 -0.04 0.95 0.73 2ogkA1 LEU 96 H -0.26 0.68 0.34 -0.55 8.37 8.59 2ogkA1 LEU 96 HA -0.14 0.15 0.56 -0.75 4.35 4.17 2ogkA1 LEU 96 HB2 -0.14 0.00 -0.03 -0.04 1.64 1.43 2ogkA1 LEU 96 HB3 -0.21 0.04 0.16 -0.04 1.64 1.58 2ogkA1 LEU 96 HG -0.03 -0.05 -0.28 -0.04 1.64 1.23 2ogkA1 LEU 96 HD13 0.02 0.02 -0.20 -0.04 0.93 0.73 2ogkA1 LEU 96 HD23 -0.18 -0.00 -0.10 -0.04 0.89 0.56 2ogkA1 HIS 97 H 0.03 0.48 0.16 -0.55 8.41 8.54 2ogkA1 HIS 97 HA 0.08 0.23 0.99 -0.75 4.63 5.17 2ogkA1 HIS 97 HB2 0.04 0.07 0.20 -0.04 3.26 3.54 2ogkA1 HIS 97 HB3 0.05 -0.05 -0.02 -0.04 3.20 3.14 2ogkA1 HIS 97 HD2 0.03 0.29 0.11 -0.04 6.97 7.35 2ogkA1 HIS 97 HE1 0.09 -0.05 -0.10 -0.04 7.75 7.64 2ogkA1 ILE 98 H 0.17 0.78 0.34 -0.55 8.25 8.98 2ogkA1 ILE 98 HA 0.10 0.13 0.94 -0.75 4.18 4.59 2ogkA1 ILE 98 HB 0.16 0.00 0.09 -0.04 1.89 2.10 2ogkA1 ILE 98 HG12 0.12 0.02 -0.15 -0.04 1.49 1.44 2ogkA1 ILE 98 HG13 0.13 -0.07 -0.71 -0.04 1.21 0.52 2ogkA1 ILE 98 HG23 0.07 -0.01 -0.24 -0.04 0.93 0.71 2ogkA1 ILE 98 HD13 0.31 -0.00 -0.17 -0.04 0.88 0.98 2ogkA1 ARG 99 H 0.07 0.19 0.14 -0.55 8.46 8.30 2ogkA1 ARG 99 HA 0.07 0.15 0.80 -0.75 4.34 4.60 2ogkA1 ARG 99 HB2 0.04 0.09 0.24 -0.04 1.90 2.23 2ogkA1 ARG 99 HB3 0.04 -0.03 -0.08 -0.04 1.80 1.70 2ogkA1 ARG 99 HG2 0.05 -0.03 -0.11 -0.04 1.67 1.54 2ogkA1 ARG 99 HG3 0.05 -0.03 -0.08 -0.04 1.67 1.56 2ogkA1 ARG 99 HD2 0.03 0.07 -0.11 -0.04 3.22 3.17 2ogkA1 ARG 99 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.10 2ogkA1 ILE 100 H 0.06 0.65 0.34 -0.55 8.25 8.75 2ogkA1 ILE 100 HA 0.02 0.27 0.86 -0.75 4.18 4.58 2ogkA1 ILE 100 HB 0.05 0.10 0.15 -0.04 1.89 2.15 2ogkA1 ILE 100 HG12 0.04 0.02 -0.21 -0.04 1.49 1.30 2ogkA1 ILE 100 HG13 0.01 0.03 -0.09 -0.04 1.21 1.11 2ogkA1 ILE 100 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 2ogkA1 ILE 100 HD13 -0.02 -0.01 -0.26 -0.04 0.88 0.56 2ogkA1 ASP 101 H 0.02 0.67 0.23 -0.55 8.40 8.77 2ogkA1 ASP 101 HA 0.03 -0.02 0.52 -0.75 4.63 4.40 2ogkA1 ASP 101 HB2 0.01 0.18 -0.02 -0.04 2.71 2.84 2ogkA1 ASP 101 HB3 0.02 0.02 0.17 -0.04 2.70 2.87 2ogkA1 LYS 102 H 0.04 0.21 0.27 -0.55 8.42 8.38 2ogkA1 LYS 102 HA 0.06 0.14 0.33 -0.75 4.32 4.10 2ogkA1 LYS 102 HB2 0.05 0.11 0.12 -0.04 1.87 2.11 2ogkA1 LYS 102 HB3 0.03 -0.07 0.18 -0.04 1.79 1.89 2ogkA1 LYS 102 HG2 0.03 -0.03 -0.18 -0.04 1.46 1.24 2ogkA1 LYS 102 HG3 0.06 0.04 -0.00 -0.04 1.46 1.52 2ogkA1 LYS 102 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.60 2ogkA1 LYS 102 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.63 2ogkA1 LYS 102 HE2 0.07 -0.03 -0.02 -0.04 2.99 2.97 2ogkA1 LYS 102 HE3 0.06 0.20 0.00 -0.04 2.99 3.21 2ogkA1 GLN 103 H 0.03 0.07 -0.03 -0.55 8.47 8.00 2ogkA1 GLN 103 HA 0.06 0.10 0.40 -0.75 4.36 4.17 2ogkA1 GLN 103 HB2 0.03 -0.04 0.06 -0.04 2.15 2.16 2ogkA1 GLN 103 HB3 0.04 0.06 0.01 -0.04 2.02 2.09 2ogkA1 GLN 103 HG2 0.00 -0.05 0.09 -0.04 2.40 2.40 2ogkA1 GLN 103 HG3 -0.01 0.04 0.03 -0.04 2.39 2.41 2ogkA1 GLN 103 HE21 -0.05 0.01 -0.02 -0.04 6.97 6.87 2ogkA1 GLN 103 HE22 -0.03 0.01 0.02 -0.04 7.69 7.65 2ogkA1 LYS 104 H 0.04 0.02 -0.24 -0.55 8.42 7.70 2ogkA1 LYS 104 HA 0.04 0.06 0.42 -0.75 4.32 4.09 2ogkA1 LYS 104 HB2 0.02 0.08 0.06 -0.04 1.87 1.99 2ogkA1 LYS 104 HB3 0.01 0.04 -0.06 -0.04 1.79 1.75 2ogkA1 LYS 104 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 2ogkA1 LYS 104 HG3 0.02 -0.10 0.01 -0.04 1.46 1.35 2ogkA1 LYS 104 HD2 0.00 0.05 -0.08 -0.04 1.69 1.62 2ogkA1 LYS 104 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 2ogkA1 LYS 104 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2ogkA1 LYS 104 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 2ogkA1 ALA 105 H 0.05 0.45 -0.10 -0.55 8.40 8.26 2ogkA1 ALA 105 HA 0.02 0.20 0.30 -0.75 4.34 4.10 2ogkA1 ALA 105 HB3 0.05 0.04 0.09 -0.04 1.41 1.54 2ogkA1 TYR 106 H 0.18 0.43 -0.21 -0.55 8.29 8.14 2ogkA1 TYR 106 HA 0.03 -0.02 0.30 -0.75 4.56 4.11 2ogkA1 TYR 106 HB2 0.02 -0.03 0.13 -0.04 3.06 3.14 2ogkA1 TYR 106 HB3 0.01 0.25 0.17 -0.04 2.98 3.36 2ogkA1 TYR 106 HD2 0.02 0.04 -0.01 -0.04 7.15 7.17 2ogkA1 TYR 106 HE2 0.02 -0.05 0.01 -0.04 6.85 6.78 2ogkA1 LEU 107 H 0.09 0.31 -0.39 -0.55 8.37 7.82 2ogkA1 LEU 107 HA -0.18 0.04 0.55 -0.75 4.35 4.00 2ogkA1 LEU 107 HB2 0.02 0.09 0.20 -0.04 1.64 1.92 2ogkA1 LEU 107 HB3 -0.02 -0.07 0.22 -0.04 1.64 1.73 2ogkA1 LEU 107 HG 0.17 0.03 0.01 -0.04 1.64 1.82 2ogkA1 LEU 107 HD13 0.06 -0.04 -0.02 -0.04 0.93 0.89 2ogkA1 LEU 107 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2ogkA1 GLY 108 H -0.05 0.60 -0.78 -0.55 8.43 7.65 2ogkA1 GLY 108 HA2 -0.04 0.05 0.31 -0.51 4.01 3.82 2ogkA1 GLY 108 HA3 -0.05 -0.02 0.44 -0.51 4.01 3.88 2ogkA1 GLU 109 H -0.01 0.49 -0.37 -0.55 8.60 8.16 2ogkA1 GLU 109 HA -0.03 0.20 0.90 -0.75 4.29 4.61 2ogkA1 GLU 109 HB2 -0.02 0.03 -0.06 -0.04 2.09 1.99 2ogkA1 GLU 109 HB3 -0.01 -0.06 -0.08 -0.04 1.99 1.80 2ogkA1 GLU 109 HG2 -0.02 -0.07 -0.67 -0.04 2.34 1.54 2ogkA1 GLU 109 HG3 -0.03 0.07 -0.08 -0.04 2.34 2.26 2ogkA1 VAL 110 H -0.05 0.25 0.10 -0.55 8.24 7.99 2ogkA1 VAL 110 HA -0.03 0.09 0.76 -0.75 4.13 4.19 2ogkA1 VAL 110 HB -0.09 0.15 0.06 -0.04 2.12 2.20 2ogkA1 VAL 110 HG13 -0.10 -0.02 -0.24 -0.04 0.97 0.57 2ogkA1 VAL 110 HG23 -0.09 0.02 -0.15 -0.04 0.95 0.69 2ogkA1 SER 111 H -0.02 0.20 0.18 -0.55 8.46 8.27 2ogkA1 SER 111 HA -0.03 0.17 0.80 -0.75 4.49 4.67 2ogkA1 SER 111 HB2 -0.02 0.10 -0.10 -0.04 3.95 3.89 2ogkA1 SER 111 HB3 -0.01 -0.07 -0.09 -0.04 3.93 3.72 2ogkA1 LEU 112 H -0.01 0.10 0.16 -0.55 8.37 8.08 2ogkA1 LEU 112 HA 0.01 0.30 0.69 -0.75 4.35 4.59 2ogkA1 LEU 112 HB2 -0.00 -0.06 0.06 -0.04 1.64 1.59 2ogkA1 LEU 112 HB3 0.01 0.05 0.12 -0.04 1.64 1.78 2ogkA1 LEU 112 HG -0.02 -0.05 0.03 -0.04 1.64 1.56 2ogkA1 LEU 112 HD13 0.00 0.03 -0.03 -0.04 0.93 0.89 2ogkA1 LEU 112 HD23 -0.00 0.01 -0.14 -0.04 0.89 0.72 2ogkA1 THR 113 H 0.02 0.59 0.28 -0.55 8.28 8.61 2ogkA1 THR 113 HA 0.01 0.08 0.58 -0.75 4.39 4.31 2ogkA1 THR 113 HB 0.01 0.07 -0.28 -0.04 4.32 4.08 2ogkA1 THR 113 HG23 0.03 0.04 -0.48 -0.04 1.22 0.76 2ogkA1 SER 114 H 0.01 0.12 0.13 -0.55 8.46 8.18 2ogkA1 SER 114 HA 0.02 0.24 0.80 -0.75 4.49 4.80 2ogkA1 SER 114 HB2 0.01 -0.05 0.05 -0.04 3.95 3.92 2ogkA1 SER 114 HB3 0.01 0.03 0.11 -0.04 3.93 4.04 2ogkA1 GLY 115 H 0.01 -0.10 -0.11 -0.55 8.43 7.70 2ogkA1 GLY 115 HA2 0.01 0.07 0.36 -0.51 4.01 3.94 2ogkA1 GLY 115 HA3 0.01 -0.03 0.24 -0.51 4.01 3.72 2ogkA1 GLY 116 H 0.01 0.09 0.11 -0.55 8.43 8.10 2ogkA1 GLY 116 HA2 0.02 0.24 0.60 -0.51 4.01 4.36 2ogkA1 GLY 116 HA3 0.02 0.01 0.33 -0.51 4.01 3.87 2ogkA1 ASP 117 H 0.02 -0.02 -0.38 -0.55 8.40 7.48 2ogkA1 ASP 117 HA 0.08 0.25 0.82 -0.75 4.63 5.02 2ogkA1 ASP 117 HB2 0.05 0.03 -0.06 -0.04 2.71 2.69 2ogkA1 ASP 117 HB3 0.00 -0.10 0.12 -0.04 2.70 2.69 2ogkA1 PRO 118 HA 0.05 0.03 0.79 -0.51 4.44 4.80 2ogkA1 PRO 118 HB2 0.05 0.05 -0.02 -0.04 2.28 2.31 2ogkA1 PRO 118 HB3 0.04 -0.05 -0.19 -0.04 2.02 1.77 2ogkA1 PRO 118 HG2 0.05 -0.00 -0.33 -0.04 2.03 1.71 2ogkA1 PRO 118 HG3 0.04 0.11 -0.15 -0.04 2.03 1.99 2ogkA1 PRO 118 HD2 0.05 0.15 -0.20 -0.04 3.68 3.65 2ogkA1 PRO 118 HD3 0.04 0.11 -0.49 -0.04 3.65 3.27 2ogkA1 ILE 119 H 0.06 0.62 0.25 -0.55 8.25 8.63 2ogkA1 ILE 119 HA 0.08 0.21 0.92 -0.75 4.18 4.64 2ogkA1 ILE 119 HB 0.07 -0.07 0.11 -0.04 1.89 1.95 2ogkA1 ILE 119 HG12 0.08 0.02 -0.05 -0.04 1.49 1.50 2ogkA1 ILE 119 HG13 0.07 -0.15 -0.11 -0.04 1.21 0.98 2ogkA1 ILE 119 HG23 0.10 0.03 -0.15 -0.04 0.93 0.86 2ogkA1 ILE 119 HD13 0.08 0.01 -0.22 -0.04 0.88 0.70 2ogkA1 ALA 120 H 0.08 0.39 0.16 -0.55 8.40 8.49 2ogkA1 ALA 120 HA 0.09 0.07 0.65 -0.75 4.34 4.40 2ogkA1 ALA 120 HB3 0.08 -0.01 -0.01 -0.04 1.41 1.43 2ogkA1 VAL 121 H 0.13 0.54 0.35 -0.55 8.24 8.71 2ogkA1 VAL 121 HA 0.14 0.19 1.00 -0.75 4.13 4.71 2ogkA1 VAL 121 HB 0.16 0.08 0.24 -0.04 2.12 2.57 2ogkA1 VAL 121 HG13 0.30 -0.02 -0.17 -0.04 0.97 1.04 2ogkA1 VAL 121 HG23 0.15 0.00 -0.11 -0.04 0.95 0.96 2ogkA1 LYS 122 H 0.17 0.59 0.31 -0.55 8.42 8.94 2ogkA1 LYS 122 HA 0.12 0.37 1.13 -0.75 4.32 5.18 2ogkA1 LYS 122 HB2 0.32 -0.08 0.08 -0.04 1.87 2.15 2ogkA1 LYS 122 HB3 0.28 -0.02 -0.06 -0.04 1.79 1.94 2ogkA1 LYS 122 HG2 0.35 0.05 -0.30 -0.04 1.46 1.52 2ogkA1 LYS 122 HG3 0.17 0.06 -0.28 -0.04 1.46 1.38 2ogkA1 LYS 122 HD2 0.23 -0.03 -0.11 -0.04 1.69 1.73 2ogkA1 LYS 122 HD3 0.47 0.00 -0.12 -0.04 1.68 1.99 2ogkA1 LYS 122 HE2 0.07 0.00 -0.13 -0.04 2.99 2.90 2ogkA1 LYS 122 HE3 0.12 -0.02 -0.10 -0.04 2.99 2.95 2ogkA1 LEU 123 H -0.05 0.68 0.30 -0.55 8.37 8.75 2ogkA1 LEU 123 HA 0.00 0.29 1.16 -0.75 4.35 5.05 2ogkA1 LEU 123 HB2 -0.21 -0.03 0.12 -0.04 1.64 1.49 2ogkA1 LEU 123 HB3 -0.28 0.02 -0.04 -0.04 1.64 1.30 2ogkA1 LEU 123 HG 0.10 0.05 -0.15 -0.04 1.64 1.60 2ogkA1 LEU 123 HD13 0.16 0.00 -0.22 -0.04 0.93 0.83 2ogkA1 LEU 123 HD23 -0.23 0.00 -0.09 -0.04 0.89 0.53 2ogkA1 ARG 124 H -0.91 0.46 0.23 -0.55 8.46 7.68 2ogkA1 ARG 124 HA -0.67 0.18 0.83 -0.75 4.34 3.93 2ogkA1 ARG 124 HB2 -2.42 0.02 0.03 -0.04 1.90 -0.51 2ogkA1 ARG 124 HB3 -2.08 -0.19 0.22 -0.04 1.80 -0.30 2ogkA1 ARG 124 HG2 -0.74 -0.03 -0.04 -0.04 1.67 0.82 2ogkA1 ARG 124 HG3 -0.56 -0.13 -0.27 -0.04 1.67 0.67 2ogkA1 ARG 124 HD2 -0.28 0.07 -0.10 -0.04 3.22 2.87 2ogkA1 ARG 124 HD3 -0.41 0.09 0.04 -0.04 3.22 2.90 2ogkA1 LEU 125 H -0.30 0.72 0.41 -0.55 8.37 8.66 2ogkA1 LEU 125 HA -0.11 0.22 0.95 -0.75 4.35 4.66 2ogkA1 LEU 125 HB2 -0.11 -0.03 0.12 -0.04 1.64 1.59 2ogkA1 LEU 125 HB3 0.06 -0.02 -0.00 -0.04 1.64 1.63 2ogkA1 LEU 125 HG -0.26 0.15 0.08 -0.04 1.64 1.57 2ogkA1 LEU 125 HD13 -0.23 -0.02 -0.09 -0.04 0.93 0.55 2ogkA1 LEU 125 HD23 -0.41 -0.00 -0.28 -0.04 0.89 0.16 2ogkA1 VAL 126 H -0.04 0.65 0.33 -0.55 8.24 8.63 2ogkA1 VAL 126 HA -0.23 0.13 0.95 -0.75 4.13 4.23 2ogkA1 VAL 126 HB -0.21 -0.06 0.11 -0.04 2.12 1.92 2ogkA1 VAL 126 HG13 -0.40 -0.00 -0.13 -0.04 0.97 0.40 2ogkA1 VAL 126 HG23 -0.17 0.00 -0.22 -0.04 0.95 0.52 2ogkA1 THR 127 H -0.33 0.14 0.06 -0.55 8.28 7.61 2ogkA1 THR 127 HA -0.58 0.27 0.86 -0.75 4.39 4.19 2ogkA1 THR 127 HB -0.18 0.06 -0.05 -0.04 4.32 4.11 2ogkA1 THR 127 HG23 -0.15 0.03 -0.34 -0.04 1.22 0.72 2ogkA1 TYR 128 H -0.14 0.25 0.04 -0.55 8.29 7.89 2ogkA1 TYR 128 HA -0.06 0.08 1.09 -0.75 4.56 4.92 2ogkA1 TYR 128 HB2 -0.08 0.04 0.17 -0.04 3.06 3.16 2ogkA1 TYR 128 HB3 -0.06 0.01 0.05 -0.04 2.98 2.94 2ogkA1 TYR 128 HD2 -0.09 0.03 -0.03 -0.04 7.15 7.01 2ogkA1 TYR 128 HE2 -0.10 0.02 -0.10 -0.04 6.85 6.63 2ogkA1 PRO 129 HA -0.02 0.25 0.47 -0.51 4.44 4.63 2ogkA1 PRO 129 HB2 -0.01 0.02 -0.06 -0.04 2.28 2.19 2ogkA1 PRO 129 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2ogkA1 PRO 129 HG2 0.01 0.05 0.01 -0.04 2.03 2.06 2ogkA1 PRO 129 HG3 0.05 0.04 -0.05 -0.04 2.03 2.03 2ogkA1 PRO 129 HD2 0.00 0.03 0.24 -0.04 3.68 3.92 2ogkA1 PRO 129 HD3 0.03 0.21 -0.05 -0.04 3.65 3.80 2ogkA1 SER 130 H -0.08 0.16 0.08 -0.55 8.46 8.08 2ogkA1 SER 130 HA -0.11 -0.01 0.40 -0.75 4.49 4.01 2ogkA1 SER 130 HB2 -0.08 0.03 0.08 -0.04 3.95 3.94 2ogkA1 SER 130 HB3 -0.12 0.04 0.17 -0.04 3.93 3.98 2ogkA1 LYS 131 H -0.05 0.42 0.26 -0.55 8.42 8.49 2ogkA1 LYS 131 HA -0.02 0.20 0.84 -0.75 4.32 4.58 2ogkA1 ARG 132 H -0.02 0.30 0.12 -0.55 8.46 8.31 2ogkA1 ARG 132 HA -0.02 0.07 0.30 -0.75 4.34 3.93 2ogkA1 GLU 133 H -0.01 0.05 -0.48 -0.55 8.60 7.61 2ogkA1 GLU 133 HA -0.00 0.11 0.47 -0.75 4.29 4.11 2ogkA1 LYS 134 H -0.01 0.89 0.04 -0.55 8.42 8.78 2ogkA1 LYS 134 HA 0.00 0.12 0.61 -0.75 4.32 4.30 2ogkA1 VAL 135 H -0.02 0.37 -0.09 -0.55 8.24 7.95 2ogkA1 VAL 135 HA 0.07 0.05 0.26 -0.75 4.13 3.76 2ogkA1 VAL 135 HB -0.02 0.08 -0.04 -0.04 2.12 2.09 2ogkA1 VAL 135 HG13 -0.04 0.00 -0.12 -0.04 0.97 0.77 2ogkA1 VAL 135 HG23 -0.05 0.01 -0.25 -0.04 0.95 0.62 2ogkA1 ILE 136 H -0.00 0.56 -0.23 -0.55 8.25 8.03 2ogkA1 ILE 136 HA -0.02 0.05 0.30 -0.75 4.18 3.75 2ogkA1 ILE 136 HB -0.00 0.09 0.12 -0.04 1.89 2.05 2ogkA1 ILE 136 HG12 -0.00 -0.04 -0.03 -0.04 1.49 1.38 2ogkA1 ILE 136 HG13 -0.01 -0.03 -0.07 -0.04 1.21 1.06 2ogkA1 ILE 136 HG23 0.00 -0.01 -0.22 -0.04 0.93 0.67 2ogkA1 ILE 136 HD13 -0.01 0.03 0.00 -0.04 0.88 0.86 2ogkA1 GLU 137 H 0.02 0.24 -0.53 -0.55 8.60 7.79 2ogkA1 GLU 137 HA 0.02 0.05 0.51 -0.75 4.29 4.12 2ogkA1 GLU 137 HB2 0.02 0.22 0.22 -0.04 2.09 2.51 2ogkA1 GLU 137 HB3 0.05 0.03 0.03 -0.04 1.99 2.06 2ogkA1 GLU 137 HG2 0.03 -0.04 0.05 -0.04 2.34 2.34 2ogkA1 GLU 137 HG3 0.02 -0.01 0.03 -0.04 2.34 2.33 2ogkA1 PHE 138 H 0.15 0.70 0.01 -0.55 8.34 8.65 2ogkA1 PHE 138 HA -0.04 0.04 0.38 -0.75 4.62 4.25 2ogkA1 PHE 138 HB2 -0.08 0.02 0.05 -0.04 3.15 3.10 2ogkA1 PHE 138 HB3 -0.10 0.03 0.07 -0.04 3.06 3.02 2ogkA1 PHE 138 HD2 -0.11 -0.07 -0.05 -0.04 7.28 7.01 2ogkA1 PHE 138 HE2 -0.13 0.07 -0.17 -0.04 7.38 7.10 2ogkA1 PHE 138 HZ -0.14 -0.12 -0.35 -0.04 7.32 6.66 2ogkA1 ALA 139 H -0.06 0.43 -0.51 -0.55 8.40 7.71 2ogkA1 ALA 139 HA -0.40 0.03 0.41 -0.75 4.34 3.62 2ogkA1 ALA 139 HB3 -0.14 0.03 0.00 -0.04 1.41 1.27 2ogkA1 ARG 140 H -0.02 0.31 -0.22 -0.55 8.46 7.98 2ogkA1 ARG 140 HA 0.01 0.00 0.40 -0.75 4.34 3.99 2ogkA1 ARG 140 HB2 0.02 0.10 0.18 -0.04 1.90 2.16 2ogkA1 ARG 140 HB3 0.02 -0.05 -0.01 -0.04 1.80 1.72 2ogkA1 ARG 140 HG2 0.00 0.50 0.21 -0.04 1.67 2.34 2ogkA1 ARG 140 HG3 0.01 -0.10 0.01 -0.04 1.67 1.56 2ogkA1 ARG 140 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 2ogkA1 ARG 140 HD3 0.01 -0.02 0.02 -0.04 3.22 3.18 2ogkA1 GLU 141 H 0.03 0.57 -0.10 -0.55 8.60 8.55 2ogkA1 GLU 141 HA 0.04 0.04 0.34 -0.75 4.29 3.96 2ogkA1 GLU 141 HB2 0.08 -0.04 0.04 -0.04 2.09 2.13 2ogkA1 GLU 141 HB3 0.08 -0.04 0.08 -0.04 1.99 2.07 2ogkA1 GLU 141 HG2 0.15 0.24 0.21 -0.04 2.34 2.90 2ogkA1 GLU 141 HG3 0.11 0.01 -0.19 -0.04 2.34 2.23 2ogkA1 LEU 142 H -0.09 0.31 -0.41 -0.55 8.37 7.63 2ogkA1 LEU 142 HA 0.02 0.00 0.33 -0.75 4.35 3.95 2ogkA1 LEU 142 HB2 -0.53 0.36 0.24 -0.04 1.64 1.67 2ogkA1 LEU 142 HB3 -0.27 0.02 0.05 -0.04 1.64 1.39 2ogkA1 LEU 142 HG -0.88 -0.05 -0.09 -0.04 1.64 0.58 2ogkA1 LEU 142 HD13 -0.35 -0.00 -0.04 -0.04 0.93 0.49 2ogkA1 LEU 142 HD23 -1.14 -0.02 -0.16 -0.04 0.89 -0.47 2ogkA1 CYS 143 H 0.07 0.71 -0.12 -0.55 8.50 8.62 2ogkA1 CYS 143 HA 0.39 0.01 0.42 -0.75 4.58 4.64 2ogkA1 CYS 143 HB2 0.08 0.06 0.11 -0.04 2.97 3.18 2ogkA1 CYS 143 HB3 0.11 -0.03 0.22 -0.04 2.97 3.23 2ogkA1 THR 144 H 0.12 0.36 -1.26 -0.55 8.28 6.95 2ogkA1 THR 144 HA 0.02 0.04 0.33 -0.75 4.39 4.04 2ogkA1 THR 144 HB 0.04 0.14 -0.06 -0.04 4.32 4.40 2ogkA1 THR 144 HG23 0.02 -0.04 0.02 -0.04 1.22 1.18