============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 18 1.000 8.841 -2.998 16.320 -99.200 -91.000 HIS 20 0.900 13.825 -4.102 13.091 -99.200 -91.000 PHE 53 1.000 -12.627 7.003 5.878 -99.200 -91.000 TYR 60 0.840 -13.700 4.970 14.824 -99.200 -91.000 PHE 62 1.000 -11.561 2.182 8.874 -99.200 -91.000 PHE 97 1.000 3.720 12.057 11.092 -99.200 -91.000 HIS 107 0.900 -0.920 7.755 13.988 -99.200 -91.000 TYR 114 0.840 -11.490 -1.118 12.851 -99.200 -91.000 TYR 122 0.840 0.914 -8.308 -1.029 -99.200 -91.000 TRP 126 1.040 7.992 -1.819 0.372 -99.200 -91.000 TRP6 126 1.020 10.171 -0.978 0.704 -99.200 -91.000 PHE 136 1.000 7.630 2.323 8.422 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cx5A1 SER 2 HA 0.03 -0.01 0.10 -0.75 4.49 3.86 2cx5A1 SER 2 HB2 0.04 -0.29 0.08 -0.04 3.95 3.74 2cx5A1 SER 2 HB3 0.04 0.21 -0.03 -0.04 3.93 4.11 2cx5A1 LEU 3 H 0.03 0.04 0.04 -0.55 8.37 7.93 2cx5A1 LEU 3 HA 0.02 0.14 0.40 -0.75 4.35 4.16 2cx5A1 LEU 3 HB2 0.02 -0.05 0.15 -0.04 1.64 1.72 2cx5A1 LEU 3 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.59 2cx5A1 LEU 3 HG 0.02 0.00 0.02 -0.04 1.64 1.64 2cx5A1 LEU 3 HD13 0.02 -0.00 0.01 -0.04 0.93 0.91 2cx5A1 LEU 3 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 2cx5A1 SER 4 H 0.03 0.02 -0.03 -0.55 8.46 7.94 2cx5A1 SER 4 HA 0.03 0.12 0.33 -0.75 4.49 4.21 2cx5A1 SER 4 HB2 0.04 0.04 0.11 -0.04 3.95 4.10 2cx5A1 SER 4 HB3 0.03 0.02 0.09 -0.04 3.93 4.04 2cx5A1 PRO 5 HA 0.02 0.16 0.47 -0.51 4.44 4.58 2cx5A1 PRO 5 HB2 0.01 -0.01 0.12 -0.04 2.28 2.35 2cx5A1 PRO 5 HB3 0.00 0.07 0.10 -0.04 2.02 2.16 2cx5A1 PRO 5 HG2 0.01 0.03 0.11 -0.04 2.03 2.13 2cx5A1 PRO 5 HG3 0.01 0.09 0.12 -0.04 2.03 2.21 2cx5A1 PRO 5 HD2 0.02 0.04 0.22 -0.04 3.68 3.93 2cx5A1 PRO 5 HD3 0.02 0.13 0.23 -0.04 3.65 3.99 2cx5A1 SER 6 H 0.06 0.08 -0.09 -0.55 8.46 7.96 2cx5A1 SER 6 HA 0.13 0.14 0.46 -0.75 4.49 4.47 2cx5A1 SER 6 HB2 0.15 -0.12 -0.03 -0.04 3.95 3.91 2cx5A1 SER 6 HB3 0.41 0.14 0.05 -0.04 3.93 4.48 2cx5A1 ALA 7 H 0.09 -0.04 -0.37 -0.55 8.40 7.54 2cx5A1 ALA 7 HA 0.09 0.45 0.53 -0.75 4.34 4.65 2cx5A1 ALA 7 HB3 0.06 -0.01 -0.11 -0.04 1.41 1.30 2cx5A1 ARG 8 H 0.06 0.49 -0.27 -0.55 8.46 8.18 2cx5A1 ARG 8 HA 0.03 0.14 0.47 -0.75 4.34 4.22 2cx5A1 ARG 8 HB2 0.03 0.27 0.08 -0.04 1.90 2.24 2cx5A1 ARG 8 HB3 0.03 0.02 0.10 -0.04 1.80 1.91 2cx5A1 ARG 8 HG2 0.02 -0.09 -0.11 -0.04 1.67 1.45 2cx5A1 ARG 8 HG3 0.02 -0.00 0.07 -0.04 1.67 1.71 2cx5A1 ARG 8 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 2cx5A1 ARG 8 HD3 0.01 -0.08 -0.01 -0.04 3.22 3.10 2cx5A1 ARG 9 H 0.09 0.44 -0.22 -0.55 8.46 8.21 2cx5A1 ARG 9 HA 0.05 -0.01 0.45 -0.75 4.34 4.08 2cx5A1 ARG 9 HB2 0.22 0.16 0.19 -0.04 1.90 2.43 2cx5A1 ARG 9 HB3 0.15 0.00 0.02 -0.04 1.80 1.93 2cx5A1 ARG 9 HG2 0.02 -0.08 0.04 -0.04 1.67 1.61 2cx5A1 ARG 9 HG3 0.02 0.13 0.03 -0.04 1.67 1.80 2cx5A1 ARG 9 HD2 -0.03 0.00 0.02 -0.04 3.22 3.18 2cx5A1 ARG 9 HD3 -0.06 -0.08 0.00 -0.04 3.22 3.04 2cx5A1 VAL 10 H 0.13 0.46 -0.25 -0.55 8.24 8.04 2cx5A1 VAL 10 HA 0.02 0.03 0.38 -0.75 4.13 3.81 2cx5A1 VAL 10 HB 0.01 0.24 0.11 -0.04 2.12 2.43 2cx5A1 VAL 10 HG13 -0.14 -0.04 -0.20 -0.04 0.97 0.55 2cx5A1 VAL 10 HG23 -0.11 0.00 -0.24 -0.04 0.95 0.56 2cx5A1 GLN 11 H -0.01 0.59 -0.09 -0.55 8.47 8.42 2cx5A1 GLN 11 HA -0.13 0.01 0.43 -0.75 4.36 3.92 2cx5A1 GLN 11 HB2 -0.02 0.13 0.17 -0.04 2.15 2.39 2cx5A1 GLN 11 HB3 -0.01 0.10 0.17 -0.04 2.02 2.24 2cx5A1 GLN 11 HG2 -0.01 0.02 0.05 -0.04 2.40 2.41 2cx5A1 GLN 11 HG3 -0.03 -0.07 -0.09 -0.04 2.39 2.16 2cx5A1 GLN 11 HE21 -0.10 0.50 0.21 -0.04 6.97 7.54 2cx5A1 GLN 11 HE22 -0.07 -0.17 0.14 -0.04 7.69 7.55 2cx5A1 GLY 12 H -0.00 0.61 -0.27 -0.55 8.43 8.22 2cx5A1 GLY 12 HA2 -0.01 -0.03 0.42 -0.51 4.01 3.88 2cx5A1 GLY 12 HA3 0.00 0.09 0.30 -0.51 4.01 3.89 2cx5A1 ALA 13 H -0.01 0.49 -0.23 -0.55 8.40 8.10 2cx5A1 ALA 13 HA -0.00 0.02 0.47 -0.75 4.34 4.07 2cx5A1 ALA 13 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 2cx5A1 LEU 14 H -0.10 0.59 -0.20 -0.55 8.37 8.10 2cx5A1 LEU 14 HA -0.09 0.01 0.34 -0.75 4.35 3.85 2cx5A1 LEU 14 HB2 -0.18 0.19 0.12 -0.04 1.64 1.73 2cx5A1 LEU 14 HB3 -0.16 0.07 -0.10 -0.04 1.64 1.41 2cx5A1 LEU 14 HG -0.37 0.12 -0.02 -0.04 1.64 1.34 2cx5A1 LEU 14 HD13 -0.86 -0.01 -0.15 -0.04 0.93 -0.13 2cx5A1 LEU 14 HD23 -0.41 -0.03 -0.07 -0.04 0.89 0.34 2cx5A1 GLU 15 H -0.04 0.53 -0.22 -0.55 8.60 8.33 2cx5A1 GLU 15 HA 0.01 -0.11 0.39 -0.75 4.29 3.82 2cx5A1 GLU 15 HB2 -0.01 0.09 0.15 -0.04 2.09 2.29 2cx5A1 GLU 15 HB3 -0.00 -0.08 0.04 -0.04 1.99 1.91 2cx5A1 GLU 15 HG2 -0.02 -0.07 0.07 -0.04 2.34 2.28 2cx5A1 GLU 15 HG3 -0.04 0.59 0.16 -0.04 2.34 3.01 2cx5A1 THR 16 H 0.00 0.66 -0.10 -0.55 8.28 8.29 2cx5A1 THR 16 HA 0.01 -0.02 0.37 -0.75 4.39 4.00 2cx5A1 THR 16 HB 0.01 0.11 0.14 -0.04 4.32 4.53 2cx5A1 THR 16 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.12 2cx5A1 ARG 17 H 0.04 0.35 -0.51 -0.55 8.46 7.78 2cx5A1 ARG 17 HA 0.07 0.05 0.49 -0.75 4.34 4.19 2cx5A1 ARG 17 HB2 0.02 0.16 0.12 -0.04 1.90 2.16 2cx5A1 ARG 17 HB3 0.14 -0.01 0.08 -0.04 1.80 1.97 2cx5A1 ARG 17 HG2 -0.08 -0.02 0.01 -0.04 1.67 1.53 2cx5A1 ARG 17 HG3 0.28 -0.04 0.06 -0.04 1.67 1.92 2cx5A1 ARG 17 HD2 0.02 0.01 0.05 -0.04 3.22 3.27 2cx5A1 ARG 17 HD3 0.04 -0.01 0.07 -0.04 3.22 3.28 2cx5A1 GLY 18 H 0.07 0.43 -0.42 -0.55 8.43 7.97 2cx5A1 GLY 18 HA2 -0.00 0.00 0.34 -0.51 4.01 3.84 2cx5A1 GLY 18 HA3 -0.02 0.13 0.74 -0.51 4.01 4.35 2cx5A1 PHE 19 H 0.23 0.59 -0.03 -0.55 8.34 8.58 2cx5A1 PHE 19 HA 0.10 0.11 0.84 -0.75 4.62 4.92 2cx5A1 PHE 19 HB2 -0.10 0.11 0.09 -0.04 3.15 3.22 2cx5A1 PHE 19 HB3 -0.20 -0.10 0.18 -0.04 3.06 2.90 2cx5A1 PHE 19 HD2 -0.01 -0.01 -0.18 -0.04 7.28 7.05 2cx5A1 PHE 19 HE2 0.03 -0.01 -0.05 -0.04 7.38 7.31 2cx5A1 PHE 19 HZ 0.02 -0.03 -0.08 -0.04 7.32 7.19 2cx5A1 GLY 20 H 0.05 0.18 -0.36 -0.55 8.43 7.75 2cx5A1 GLY 20 HA2 -0.02 0.12 0.22 -0.51 4.01 3.82 2cx5A1 GLY 20 HA3 0.01 0.01 0.25 -0.51 4.01 3.78 2cx5A1 HIS 21 H 0.19 0.05 -0.49 -0.55 8.41 7.61 2cx5A1 HIS 21 HA -0.01 0.09 0.45 -0.75 4.63 4.41 2cx5A1 HIS 21 HB2 -0.01 -0.02 0.07 -0.04 3.26 3.25 2cx5A1 HIS 21 HB3 -0.03 -0.02 0.03 -0.04 3.20 3.13 2cx5A1 HIS 21 HD2 0.01 -0.03 -0.13 -0.04 6.97 6.77 2cx5A1 HIS 21 HE1 -0.19 0.04 0.02 -0.04 7.75 7.58 2cx5A1 LEU 22 H -0.36 0.46 -0.30 -0.55 8.37 7.63 2cx5A1 LEU 22 HA -0.14 0.02 0.62 -0.75 4.35 4.10 2cx5A1 LEU 22 HB2 -0.27 0.10 0.10 -0.04 1.64 1.53 2cx5A1 LEU 22 HB3 -0.11 0.01 -0.02 -0.04 1.64 1.49 2cx5A1 LEU 22 HG -0.59 -0.05 0.03 -0.04 1.64 0.99 2cx5A1 LEU 22 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.88 2cx5A1 LEU 22 HD23 -0.11 0.06 0.02 -0.04 0.89 0.82 2cx5A1 LYS 23 H -0.01 0.11 0.19 -0.55 8.42 8.16 2cx5A1 LYS 23 HA -0.04 0.23 1.00 -0.75 4.32 4.76 2cx5A1 LYS 23 HB2 0.05 -0.08 0.08 -0.04 1.87 1.88 2cx5A1 LYS 23 HB3 0.04 0.04 -0.04 -0.04 1.79 1.78 2cx5A1 LYS 23 HG2 0.01 0.13 -0.08 -0.04 1.46 1.48 2cx5A1 LYS 23 HG3 0.03 -0.07 -0.03 -0.04 1.46 1.35 2cx5A1 LYS 23 HD2 0.01 -0.05 -0.06 -0.04 1.69 1.54 2cx5A1 LYS 23 HD3 -0.02 0.22 -0.56 -0.04 1.68 1.28 2cx5A1 LYS 23 HE2 0.03 0.06 -0.05 -0.04 2.99 3.00 2cx5A1 LYS 23 HE3 0.03 -0.11 -0.04 -0.04 2.99 2.82 2cx5A1 VAL 24 H -0.01 0.20 0.15 -0.55 8.24 8.04 2cx5A1 VAL 24 HA 0.19 0.11 0.50 -0.75 4.13 4.18 2cx5A1 VAL 24 HB 0.03 0.09 0.13 -0.04 2.12 2.33 2cx5A1 VAL 24 HG13 0.10 -0.02 -0.17 -0.04 0.97 0.83 2cx5A1 VAL 24 HG23 -0.06 0.01 -0.09 -0.04 0.95 0.77 2cx5A1 VAL 25 H 0.19 0.87 0.47 -0.55 8.24 9.22 2cx5A1 VAL 25 HA 0.09 0.10 0.87 -0.75 4.13 4.44 2cx5A1 VAL 25 HB 0.20 0.00 0.12 -0.04 2.12 2.40 2cx5A1 VAL 25 HG13 0.07 0.01 -0.12 -0.04 0.97 0.89 2cx5A1 VAL 25 HG23 0.21 0.04 -0.04 -0.04 0.95 1.11 2cx5A1 GLU 26 H 0.05 0.13 0.21 -0.55 8.60 8.44 2cx5A1 GLU 26 HA 0.04 0.26 0.97 -0.75 4.29 4.80 2cx5A1 GLU 26 HB2 0.04 -0.09 0.07 -0.04 2.09 2.07 2cx5A1 GLU 26 HB3 0.03 -0.04 0.17 -0.04 1.99 2.11 2cx5A1 GLU 26 HG2 0.02 -0.06 -0.07 -0.04 2.34 2.18 2cx5A1 GLU 26 HG3 0.02 0.27 0.06 -0.04 2.34 2.65 2cx5A1 LEU 27 H 0.02 0.78 0.34 -0.55 8.37 8.97 2cx5A1 LEU 27 HA -0.01 0.14 0.76 -0.75 4.35 4.48 2cx5A1 LEU 27 HB2 -0.01 0.02 0.01 -0.04 1.64 1.62 2cx5A1 LEU 27 HB3 -0.04 -0.05 0.11 -0.04 1.64 1.62 2cx5A1 LEU 27 HG 0.00 0.10 -0.29 -0.04 1.64 1.41 2cx5A1 LEU 27 HD13 -0.06 0.00 -0.15 -0.04 0.93 0.69 2cx5A1 LEU 27 HD23 -0.06 0.01 -0.31 -0.04 0.89 0.48 2cx5A1 PRO 28 HA -0.01 0.04 0.44 -0.51 4.44 4.41 2cx5A1 PRO 28 HB2 -0.02 -0.08 0.04 -0.04 2.28 2.19 2cx5A1 PRO 28 HB3 -0.01 0.01 0.11 -0.04 2.02 2.08 2cx5A1 PRO 28 HG2 -0.03 0.05 0.08 -0.04 2.03 2.09 2cx5A1 PRO 28 HG3 -0.02 0.08 0.10 -0.04 2.03 2.15 2cx5A1 PRO 28 HD2 -0.04 0.09 0.19 -0.04 3.68 3.88 2cx5A1 PRO 28 HD3 -0.03 0.21 0.21 -0.04 3.65 4.00 2cx5A1 ALA 29 H -0.00 0.12 0.18 -0.55 8.40 8.15 2cx5A1 ALA 29 HA 0.00 0.16 0.38 -0.75 4.34 4.13 2cx5A1 ALA 29 HB3 0.00 0.00 0.11 -0.04 1.41 1.48 2cx5A1 SER 30 H -0.01 0.01 -0.30 -0.55 8.46 7.62 2cx5A1 SER 30 HA -0.00 0.21 0.59 -0.75 4.49 4.53 2cx5A1 SER 30 HB2 -0.01 0.00 0.09 -0.04 3.95 3.99 2cx5A1 SER 30 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.88 2cx5A1 THR 31 H -0.01 0.40 -0.40 -0.55 8.28 7.72 2cx5A1 THR 31 HA -0.02 -0.15 0.38 -0.75 4.39 3.85 2cx5A1 THR 31 HB -0.01 0.12 0.00 -0.04 4.32 4.39 2cx5A1 THR 31 HG23 -0.03 -0.03 -0.16 -0.04 1.22 0.95 2cx5A1 ARG 32 H -0.01 -0.17 0.29 -0.55 8.46 8.02 2cx5A1 ARG 32 HA -0.00 0.25 0.81 -0.75 4.34 4.64 2cx5A1 ARG 32 HB2 -0.01 -0.07 0.02 -0.04 1.90 1.80 2cx5A1 ARG 32 HB3 -0.00 -0.04 0.13 -0.04 1.80 1.84 2cx5A1 ARG 32 HG2 0.00 0.13 -0.26 -0.04 1.67 1.50 2cx5A1 ARG 32 HG3 -0.00 0.40 -0.45 -0.04 1.67 1.57 2cx5A1 ARG 32 HD2 -0.00 -0.06 -0.02 -0.04 3.22 3.10 2cx5A1 ARG 32 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 2cx5A1 THR 33 H -0.02 -0.08 0.24 -0.55 8.28 7.88 2cx5A1 THR 33 HA -0.01 0.35 1.03 -0.75 4.39 5.01 2cx5A1 THR 33 HB -0.01 -0.03 0.20 -0.04 4.32 4.43 2cx5A1 THR 33 HG23 -0.01 0.05 -0.08 -0.04 1.22 1.14 2cx5A1 ALA 34 H -0.01 0.24 0.20 -0.55 8.40 8.27 2cx5A1 ALA 34 HA -0.03 0.18 0.48 -0.75 4.34 4.22 2cx5A1 ALA 34 HB3 -0.01 0.05 0.13 -0.04 1.41 1.54 2cx5A1 LYS 35 H -0.02 0.09 -0.07 -0.55 8.42 7.86 2cx5A1 LYS 35 HA -0.04 0.09 0.40 -0.75 4.32 4.02 2cx5A1 LYS 35 HB2 -0.02 0.03 0.11 -0.04 1.87 1.95 2cx5A1 LYS 35 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.74 2cx5A1 LYS 35 HG2 -0.03 0.03 -0.12 -0.04 1.46 1.30 2cx5A1 LYS 35 HG3 -0.03 -0.01 0.06 -0.04 1.46 1.44 2cx5A1 LYS 35 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 2cx5A1 LYS 35 HD3 -0.02 0.03 -0.00 -0.04 1.68 1.65 2cx5A1 LYS 35 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 2cx5A1 LYS 35 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99 2cx5A1 GLU 36 H -0.04 0.01 -0.25 -0.55 8.60 7.78 2cx5A1 GLU 36 HA -0.05 0.11 0.44 -0.75 4.29 4.04 2cx5A1 GLU 36 HB2 -0.03 -0.04 0.17 -0.04 2.09 2.15 2cx5A1 GLU 36 HB3 -0.04 0.07 0.04 -0.04 1.99 2.02 2cx5A1 GLU 36 HG2 -0.03 0.08 0.02 -0.04 2.34 2.37 2cx5A1 GLU 36 HG3 -0.02 -0.09 0.06 -0.04 2.34 2.24 2cx5A1 ALA 37 H -0.06 0.43 -0.16 -0.55 8.40 8.06 2cx5A1 ALA 37 HA -0.10 0.07 0.37 -0.75 4.34 3.92 2cx5A1 ALA 37 HB3 -0.07 0.04 0.02 -0.04 1.41 1.35 2cx5A1 ALA 38 H -0.11 0.55 -0.21 -0.55 8.40 8.09 2cx5A1 ALA 38 HA -0.30 -0.00 0.25 -0.75 4.34 3.54 2cx5A1 ALA 38 HB3 -0.11 0.06 -0.14 -0.04 1.41 1.17 2cx5A1 GLN 39 H -0.11 0.41 -0.28 -0.55 8.47 7.95 2cx5A1 GLN 39 HA -0.09 0.03 0.42 -0.75 4.36 3.96 2cx5A1 GLN 39 HB2 -0.06 -0.00 0.13 -0.04 2.15 2.17 2cx5A1 GLN 39 HB3 -0.07 0.08 0.17 -0.04 2.02 2.16 2cx5A1 GLN 39 HG2 -0.06 0.04 -0.20 -0.04 2.40 2.14 2cx5A1 GLN 39 HG3 -0.05 -0.02 0.04 -0.04 2.39 2.32 2cx5A1 GLN 39 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.84 2cx5A1 GLN 39 HE22 -0.04 0.03 -0.04 -0.04 7.69 7.60 2cx5A1 ALA 40 H -0.13 0.46 -0.19 -0.55 8.40 7.99 2cx5A1 ALA 40 HA -0.10 -0.00 0.38 -0.75 4.34 3.87 2cx5A1 ALA 40 HB3 -0.11 0.01 0.09 -0.04 1.41 1.36 2cx5A1 VAL 41 H -0.35 0.29 -0.34 -0.55 8.24 7.29 2cx5A1 VAL 41 HA -0.29 0.22 0.93 -0.75 4.13 4.23 2cx5A1 VAL 41 HB -1.40 -0.03 0.06 -0.04 2.12 0.71 2cx5A1 VAL 41 HG13 -0.58 0.00 -0.18 -0.04 0.97 0.18 2cx5A1 VAL 41 HG23 -1.46 0.02 -0.14 -0.04 0.95 -0.67 2cx5A1 GLY 42 H -0.20 0.32 -0.20 -0.55 8.43 7.80 2cx5A1 GLY 42 HA2 -0.09 0.00 0.30 -0.51 4.01 3.71 2cx5A1 GLY 42 HA3 -0.07 0.03 0.47 -0.51 4.01 3.92 2cx5A1 ALA 43 H -0.25 0.47 0.00 -0.55 8.40 8.07 2cx5A1 ALA 43 HA -0.01 0.17 0.81 -0.75 4.34 4.56 2cx5A1 ALA 43 HB3 -0.19 -0.01 -0.07 -0.04 1.41 1.09 2cx5A1 GLU 44 H -0.04 0.14 0.14 -0.55 8.60 8.29 2cx5A1 GLU 44 HA -0.02 0.14 0.55 -0.75 4.29 4.21 2cx5A1 GLU 44 HB2 -0.06 -0.06 0.07 -0.04 2.09 2.00 2cx5A1 GLU 44 HB3 0.03 -0.04 0.10 -0.04 1.99 2.04 2cx5A1 GLU 44 HG2 0.04 0.07 0.01 -0.04 2.34 2.41 2cx5A1 GLU 44 HG3 0.05 0.05 0.08 -0.04 2.34 2.47 2cx5A1 VAL 45 H -0.03 0.20 0.11 -0.55 8.24 7.97 2cx5A1 VAL 45 HA -0.06 0.15 0.24 -0.75 4.13 3.71 2cx5A1 VAL 45 HB -0.03 0.04 0.07 -0.04 2.12 2.16 2cx5A1 VAL 45 HG13 0.00 -0.00 -0.20 -0.04 0.97 0.73 2cx5A1 VAL 45 HG23 -0.03 0.02 -0.19 -0.04 0.95 0.71 2cx5A1 GLY 46 H -0.03 0.08 -0.38 -0.55 8.43 7.56 2cx5A1 GLY 46 HA2 0.02 -0.18 0.34 -0.51 4.01 3.68 2cx5A1 GLY 46 HA3 0.08 0.09 0.22 -0.51 4.01 3.88 2cx5A1 GLN 47 H -0.26 0.48 -0.41 -0.55 8.47 7.73 2cx5A1 GLN 47 HA -0.50 0.15 0.63 -0.75 4.36 3.89 2cx5A1 GLN 47 HB2 -0.05 0.09 0.04 -0.04 2.15 2.18 2cx5A1 GLN 47 HB3 0.01 0.01 0.18 -0.04 2.02 2.17 2cx5A1 GLN 47 HG2 -0.99 0.09 0.07 -0.04 2.40 1.52 2cx5A1 GLN 47 HG3 -0.62 -0.17 0.03 -0.04 2.39 1.60 2cx5A1 GLN 47 HE21 0.15 -0.01 0.02 -0.04 6.97 7.08 2cx5A1 GLN 47 HE22 0.04 0.51 0.14 -0.04 7.69 8.34 2cx5A1 ILE 48 H -0.07 0.34 -0.28 -0.55 8.25 7.69 2cx5A1 ILE 48 HA 0.05 0.20 0.69 -0.75 4.18 4.36 2cx5A1 ILE 48 HB -0.02 -0.02 0.20 -0.04 1.89 2.01 2cx5A1 ILE 48 HG12 -0.07 -0.03 0.00 -0.04 1.49 1.35 2cx5A1 ILE 48 HG13 -0.06 0.05 0.08 -0.04 1.21 1.24 2cx5A1 ILE 48 HG23 -0.01 -0.00 -0.16 -0.04 0.93 0.72 2cx5A1 ILE 48 HD13 -0.07 0.01 -0.18 -0.04 0.88 0.60 2cx5A1 VAL 49 H -0.00 0.77 0.33 -0.55 8.24 8.78 2cx5A1 VAL 49 HA 0.01 0.12 0.73 -0.75 4.13 4.23 2cx5A1 VAL 49 HB -0.07 -0.04 0.10 -0.04 2.12 2.07 2cx5A1 VAL 49 HG13 -0.00 -0.02 -0.27 -0.04 0.97 0.64 2cx5A1 VAL 49 HG23 -0.04 0.02 -0.21 -0.04 0.95 0.66 2cx5A1 LYS 50 H 0.04 0.74 0.25 -0.55 8.42 8.89 2cx5A1 LYS 50 HA 0.02 0.15 0.84 -0.75 4.32 4.57 2cx5A1 LYS 50 HB2 0.06 -0.01 0.14 -0.04 1.87 2.01 2cx5A1 LYS 50 HB3 0.05 -0.03 -0.04 -0.04 1.79 1.73 2cx5A1 LYS 50 HG2 0.02 -0.00 -0.09 -0.04 1.46 1.34 2cx5A1 LYS 50 HG3 0.02 0.05 -0.20 -0.04 1.46 1.29 2cx5A1 LYS 50 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.60 2cx5A1 LYS 50 HD3 0.02 -0.07 -0.01 -0.04 1.68 1.58 2cx5A1 LYS 50 HE2 0.03 0.06 -0.44 -0.04 2.99 2.60 2cx5A1 LYS 50 HE3 0.05 -0.12 -0.14 -0.04 2.99 2.73 2cx5A1 SER 51 H 0.04 0.24 0.08 -0.55 8.46 8.28 2cx5A1 SER 51 HA 0.10 0.18 0.79 -0.75 4.49 4.81 2cx5A1 SER 51 HB2 0.05 0.05 0.05 -0.04 3.95 4.05 2cx5A1 SER 51 HB3 0.08 0.02 -0.19 -0.04 3.93 3.81 2cx5A1 LEU 52 H 0.21 0.80 0.33 -0.55 8.37 9.16 2cx5A1 LEU 52 HA 0.11 0.09 0.89 -0.75 4.35 4.68 2cx5A1 LEU 52 HB2 0.46 -0.02 0.10 -0.04 1.64 2.13 2cx5A1 LEU 52 HB3 0.32 -0.02 0.01 -0.04 1.64 1.90 2cx5A1 LEU 52 HG 0.17 0.17 -0.14 -0.04 1.64 1.79 2cx5A1 LEU 52 HD13 0.18 -0.02 -0.05 -0.04 0.93 1.00 2cx5A1 LEU 52 HD23 0.08 0.02 -0.22 -0.04 0.89 0.73 2cx5A1 VAL 53 H 0.02 0.13 0.19 -0.55 8.24 8.03 2cx5A1 VAL 53 HA 0.25 0.46 1.14 -0.75 4.13 5.22 2cx5A1 VAL 53 HB -0.01 -0.12 0.14 -0.04 2.12 2.10 2cx5A1 VAL 53 HG13 0.05 0.02 -0.14 -0.04 0.97 0.85 2cx5A1 VAL 53 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 2cx5A1 PHE 54 H 0.50 0.68 0.35 -0.55 8.34 9.32 2cx5A1 PHE 54 HA 0.12 0.10 1.07 -0.75 4.62 5.15 2cx5A1 PHE 54 HB2 0.39 0.02 -0.06 -0.04 3.15 3.46 2cx5A1 PHE 54 HB3 0.16 0.03 -0.09 -0.04 3.06 3.11 2cx5A1 PHE 54 HD2 0.15 0.02 -0.47 -0.04 7.28 6.94 2cx5A1 PHE 54 HE2 -0.02 -0.02 -0.16 -0.04 7.38 7.14 2cx5A1 PHE 54 HZ -0.06 -0.02 -0.09 -0.04 7.32 7.11 2cx5A1 VAL 55 H 0.22 0.84 0.33 -0.55 8.24 9.08 2cx5A1 VAL 55 HA 0.21 0.17 1.03 -0.75 4.13 4.78 2cx5A1 VAL 55 HB 0.09 -0.02 0.04 -0.04 2.12 2.19 2cx5A1 VAL 55 HG13 0.08 0.01 -0.17 -0.04 0.97 0.85 2cx5A1 VAL 55 HG23 0.05 -0.03 -0.16 -0.04 0.95 0.77 2cx5A1 GLY 56 H 0.27 0.87 0.36 -0.55 8.43 9.38 2cx5A1 GLY 56 HA2 0.15 0.29 0.96 -0.51 4.01 4.91 2cx5A1 GLY 56 HA3 0.28 0.01 0.35 -0.51 4.01 4.14 2cx5A1 GLU 57 H 0.11 0.22 0.14 -0.55 8.60 8.52 2cx5A1 GLU 57 HA 0.07 0.10 0.47 -0.75 4.29 4.16 2cx5A1 GLU 57 HB2 0.06 0.02 0.11 -0.04 2.09 2.24 2cx5A1 GLU 57 HB3 0.05 0.02 0.04 -0.04 1.99 2.06 2cx5A1 GLU 57 HG2 0.04 -0.00 0.02 -0.04 2.34 2.36 2cx5A1 GLU 57 HG3 0.05 0.01 0.05 -0.04 2.34 2.41 2cx5A1 LYS 58 H 0.15 0.05 -0.11 -0.55 8.42 7.96 2cx5A1 LYS 58 HA 0.06 0.20 0.80 -0.75 4.32 4.62 2cx5A1 LYS 58 HB2 0.17 0.04 -0.04 -0.04 1.87 2.00 2cx5A1 LYS 58 HB3 0.07 0.02 0.11 -0.04 1.79 1.95 2cx5A1 LYS 58 HG2 0.06 0.01 -0.08 -0.04 1.46 1.41 2cx5A1 LYS 58 HG3 0.09 -0.13 -0.05 -0.04 1.46 1.34 2cx5A1 LYS 58 HD2 0.12 0.08 -0.02 -0.04 1.69 1.83 2cx5A1 LYS 58 HD3 0.08 -0.00 -0.00 -0.04 1.68 1.71 2cx5A1 LYS 58 HE2 0.05 -0.05 -0.02 -0.04 2.99 2.93 2cx5A1 LYS 58 HE3 0.06 0.02 -0.04 -0.04 2.99 2.99 2cx5A1 GLY 59 H 0.12 0.13 -0.28 -0.55 8.43 7.86 2cx5A1 GLY 59 HA2 -0.03 0.04 0.23 -0.51 4.01 3.74 2cx5A1 GLY 59 HA3 -0.12 0.21 0.63 -0.51 4.01 4.22 2cx5A1 ALA 60 H -0.18 0.20 0.17 -0.55 8.40 8.04 2cx5A1 ALA 60 HA 0.06 0.17 1.07 -0.75 4.34 4.89 2cx5A1 ALA 60 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.36 2cx5A1 TYR 61 H 0.27 0.61 0.40 -0.55 8.29 9.02 2cx5A1 TYR 61 HA 0.02 0.29 0.92 -0.75 4.56 5.03 2cx5A1 TYR 61 HB2 0.27 -0.14 -0.08 -0.04 3.06 3.08 2cx5A1 TYR 61 HB3 -0.07 0.07 -0.05 -0.04 2.98 2.89 2cx5A1 TYR 61 HD2 0.15 0.02 -0.16 -0.04 7.15 7.11 2cx5A1 TYR 61 HE2 0.10 -0.03 -0.12 -0.04 6.85 6.75 2cx5A1 LEU 62 H -0.01 0.75 0.27 -0.55 8.37 8.84 2cx5A1 LEU 62 HA 0.16 0.22 0.94 -0.75 4.35 4.91 2cx5A1 LEU 62 HB2 0.05 0.05 -0.08 -0.04 1.64 1.61 2cx5A1 LEU 62 HB3 0.01 -0.08 0.02 -0.04 1.64 1.55 2cx5A1 LEU 62 HG 0.11 -0.00 -0.16 -0.04 1.64 1.55 2cx5A1 LEU 62 HD13 0.16 0.02 -0.13 -0.04 0.93 0.93 2cx5A1 LEU 62 HD23 0.12 0.00 -0.23 -0.04 0.89 0.75 2cx5A1 PHE 63 H 0.33 0.69 0.31 -0.55 8.34 9.13 2cx5A1 PHE 63 HA 0.18 0.19 0.97 -0.75 4.62 5.21 2cx5A1 PHE 63 HB2 0.17 -0.03 0.10 -0.04 3.15 3.35 2cx5A1 PHE 63 HB3 0.07 -0.07 -0.08 -0.04 3.06 2.93 2cx5A1 PHE 63 HD2 0.12 0.01 -0.19 -0.04 7.28 7.18 2cx5A1 PHE 63 HE2 -0.25 0.01 -0.16 -0.04 7.38 6.93 2cx5A1 PHE 63 HZ -0.35 0.09 -0.13 -0.04 7.32 6.89 2cx5A1 LEU 64 H 0.15 0.75 0.29 -0.55 8.37 9.02 2cx5A1 LEU 64 HA 0.11 0.29 0.81 -0.75 4.35 4.80 2cx5A1 LEU 64 HB2 0.07 -0.11 0.23 -0.04 1.64 1.79 2cx5A1 LEU 64 HB3 0.05 -0.01 -0.05 -0.04 1.64 1.58 2cx5A1 LEU 64 HG 0.05 0.04 -0.14 -0.04 1.64 1.55 2cx5A1 LEU 64 HD13 0.00 0.01 -0.15 -0.04 0.93 0.75 2cx5A1 LEU 64 HD23 0.06 0.02 -0.21 -0.04 0.89 0.72 2cx5A1 VAL 65 H 0.10 0.82 0.33 -0.55 8.24 8.94 2cx5A1 VAL 65 HA 0.09 0.00 1.01 -0.75 4.13 4.47 2cx5A1 VAL 65 HB 0.08 0.07 0.01 -0.04 2.12 2.23 2cx5A1 VAL 65 HG13 0.05 0.03 -0.27 -0.04 0.97 0.74 2cx5A1 VAL 65 HG23 0.12 -0.00 -0.34 -0.04 0.95 0.69 2cx5A1 SER 66 H 0.07 -0.02 0.16 -0.55 8.46 8.12 2cx5A1 SER 66 HA 0.04 0.31 0.52 -0.75 4.49 4.61 2cx5A1 SER 66 HB2 0.11 0.03 0.08 -0.04 3.95 4.13 2cx5A1 SER 66 HB3 0.08 -0.14 0.12 -0.04 3.93 3.95 2cx5A1 GLY 67 H 0.01 0.54 0.30 -0.55 8.43 8.73 2cx5A1 GLY 67 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 2cx5A1 GLY 67 HA3 -0.00 0.15 0.40 -0.51 4.01 4.05 2cx5A1 LYS 68 H 0.04 0.02 -0.47 -0.55 8.42 7.45 2cx5A1 LYS 68 HA 0.02 0.16 0.67 -0.75 4.32 4.41 2cx5A1 LYS 68 HB2 0.04 0.03 0.08 -0.04 1.87 1.98 2cx5A1 LYS 68 HB3 0.05 -0.14 -0.06 -0.04 1.79 1.60 2cx5A1 LYS 68 HG2 0.09 -0.04 -0.05 -0.04 1.46 1.42 2cx5A1 LYS 68 HG3 0.06 0.03 -0.25 -0.04 1.46 1.26 2cx5A1 LYS 68 HD2 0.09 0.03 -0.02 -0.04 1.69 1.74 2cx5A1 LYS 68 HD3 0.18 -0.08 -0.01 -0.04 1.68 1.73 2cx5A1 LYS 68 HE2 0.17 -0.00 -0.04 -0.04 2.99 3.07 2cx5A1 LYS 68 HE3 0.07 -0.02 -0.04 -0.04 2.99 2.96 2cx5A1 ASN 69 H 0.03 0.53 -0.20 -0.55 8.53 8.35 2cx5A1 ASN 69 HA 0.02 0.23 0.97 -0.75 4.76 5.22 2cx5A1 ASN 69 HB2 0.04 0.01 -0.01 -0.04 2.88 2.86 2cx5A1 ASN 69 HB3 0.02 -0.04 0.07 -0.04 2.79 2.80 2cx5A1 ASN 69 HD21 0.05 0.02 -0.01 -0.04 7.03 7.05 2cx5A1 ASN 69 HD22 0.05 -0.11 0.03 -0.04 7.74 7.67 2cx5A1 ARG 70 H 0.00 0.16 0.23 -0.55 8.46 8.30 2cx5A1 ARG 70 HA 0.01 0.20 0.81 -0.75 4.34 4.61 2cx5A1 ARG 70 HB2 -0.01 -0.07 0.09 -0.04 1.90 1.87 2cx5A1 ARG 70 HB3 -0.00 0.07 -0.01 -0.04 1.80 1.81 2cx5A1 ARG 70 HG2 0.01 0.05 -0.02 -0.04 1.67 1.66 2cx5A1 ARG 70 HG3 0.01 0.02 -0.22 -0.04 1.67 1.43 2cx5A1 ARG 70 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 2cx5A1 ARG 70 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2cx5A1 LEU 71 H 0.00 0.16 0.06 -0.55 8.37 8.04 2cx5A1 LEU 71 HA -0.07 0.11 0.37 -0.75 4.35 4.00 2cx5A1 LEU 71 HB2 -0.06 0.03 -0.02 -0.04 1.64 1.55 2cx5A1 LEU 71 HB3 -0.07 -0.03 0.05 -0.04 1.64 1.55 2cx5A1 LEU 71 HG -0.43 -0.07 -0.57 -0.04 1.64 0.53 2cx5A1 LEU 71 HD13 -0.37 0.04 -0.06 -0.04 0.93 0.50 2cx5A1 LEU 71 HD23 -0.91 0.01 -0.15 -0.04 0.89 -0.20 2cx5A1 ASP 72 H -0.12 0.84 0.29 -0.55 8.40 8.87 2cx5A1 ASP 72 HA -0.09 0.07 0.63 -0.75 4.63 4.48 2cx5A1 ASP 72 HB2 -0.06 0.13 -0.34 -0.04 2.71 2.39 2cx5A1 ASP 72 HB3 -0.10 0.04 0.08 -0.04 2.70 2.68 2cx5A1 LEU 73 H -0.12 0.26 0.15 -0.55 8.37 8.11 2cx5A1 LEU 73 HA -0.33 0.09 0.31 -0.75 4.35 3.67 2cx5A1 LEU 73 HB2 -0.09 -0.00 0.08 -0.04 1.64 1.59 2cx5A1 LEU 73 HB3 -0.12 0.05 0.03 -0.04 1.64 1.55 2cx5A1 LEU 73 HG -0.07 0.06 0.08 -0.04 1.64 1.66 2cx5A1 LEU 73 HD13 0.02 0.02 0.01 -0.04 0.93 0.93 2cx5A1 LEU 73 HD23 -0.20 -0.00 -0.12 -0.04 0.89 0.53 2cx5A1 GLY 74 H -0.10 0.08 -0.18 -0.55 8.43 7.68 2cx5A1 GLY 74 HA2 -0.09 0.12 0.44 -0.51 4.01 3.97 2cx5A1 GLY 74 HA3 -0.08 0.07 0.25 -0.51 4.01 3.74 2cx5A1 LYS 75 H -0.12 0.07 -0.29 -0.55 8.42 7.53 2cx5A1 LYS 75 HA -0.10 0.07 0.42 -0.75 4.32 3.96 2cx5A1 LYS 75 HB2 -0.13 0.11 0.13 -0.04 1.87 1.94 2cx5A1 LYS 75 HB3 -0.10 0.15 0.05 -0.04 1.79 1.85 2cx5A1 LYS 75 HG2 -0.06 0.01 -0.01 -0.04 1.46 1.36 2cx5A1 LYS 75 HG3 -0.07 -0.14 -0.02 -0.04 1.46 1.19 2cx5A1 LYS 75 HD2 -0.06 0.07 -0.25 -0.04 1.69 1.41 2cx5A1 LYS 75 HD3 -0.05 0.11 -0.24 -0.04 1.68 1.46 2cx5A1 LYS 75 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.84 2cx5A1 LYS 75 HE3 -0.04 -0.07 -0.02 -0.04 2.99 2.82 2cx5A1 ALA 76 H -0.28 0.40 -0.19 -0.55 8.40 7.78 2cx5A1 ALA 76 HA -0.29 0.06 0.34 -0.75 4.34 3.70 2cx5A1 ALA 76 HB3 -0.82 0.01 -0.02 -0.04 1.41 0.53 2cx5A1 THR 77 H -0.21 0.59 -0.10 -0.55 8.28 8.01 2cx5A1 THR 77 HA -0.14 0.11 0.41 -0.75 4.39 4.00 2cx5A1 THR 77 HB -0.07 0.02 -0.06 -0.04 4.32 4.17 2cx5A1 THR 77 HG23 -0.11 0.01 0.06 -0.04 1.22 1.13 2cx5A1 ARG 78 H -0.12 0.42 -0.31 -0.55 8.46 7.90 2cx5A1 ARG 78 HA -0.06 0.03 0.43 -0.75 4.34 3.98 2cx5A1 ARG 78 HB2 -0.08 0.08 0.12 -0.04 1.90 1.98 2cx5A1 ARG 78 HB3 -0.05 -0.03 0.00 -0.04 1.80 1.68 2cx5A1 ARG 78 HG2 -0.05 -0.03 -0.01 -0.04 1.67 1.54 2cx5A1 ARG 78 HG3 -0.06 0.14 0.04 -0.04 1.67 1.75 2cx5A1 ARG 78 HD2 -0.04 0.00 -0.02 -0.04 3.22 3.12 2cx5A1 ARG 78 HD3 -0.04 -0.05 -0.03 -0.04 3.22 3.06 2cx5A1 LEU 79 H -0.15 0.36 -0.30 -0.55 8.37 7.74 2cx5A1 LEU 79 HA -0.08 0.03 0.45 -0.75 4.35 3.99 2cx5A1 LEU 79 HB2 -0.32 0.12 0.17 -0.04 1.64 1.57 2cx5A1 LEU 79 HB3 -0.50 -0.03 -0.08 -0.04 1.64 1.00 2cx5A1 LEU 79 HG -0.14 0.07 0.04 -0.04 1.64 1.57 2cx5A1 LEU 79 HD13 -0.35 -0.04 -0.11 -0.04 0.93 0.38 2cx5A1 LEU 79 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.79 2cx5A1 VAL 80 H -0.17 0.40 -0.11 -0.55 8.24 7.81 2cx5A1 VAL 80 HA -0.09 0.08 0.45 -0.75 4.13 3.83 2cx5A1 VAL 80 HB -0.24 0.06 0.03 -0.04 2.12 1.93 2cx5A1 VAL 80 HG13 -0.33 -0.02 -0.17 -0.04 0.97 0.40 2cx5A1 VAL 80 HG23 -0.64 0.00 -0.10 -0.04 0.95 0.17 2cx5A1 GLY 81 H -0.07 0.39 -0.28 -0.55 8.43 7.92 2cx5A1 GLY 81 HA2 -0.02 0.01 0.26 -0.51 4.01 3.75 2cx5A1 GLY 81 HA3 -0.00 0.09 0.57 -0.51 4.01 4.16 2cx5A1 GLY 82 H -0.05 0.36 0.07 -0.55 8.43 8.25 2cx5A1 GLY 82 HA2 -0.01 0.05 0.42 -0.51 4.01 3.97 2cx5A1 GLY 82 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 2cx5A1 PRO 83 HA -0.01 0.03 0.49 -0.51 4.44 4.44 2cx5A1 PRO 83 HB2 0.02 0.06 -0.00 -0.04 2.28 2.32 2cx5A1 PRO 83 HB3 0.01 0.01 0.11 -0.04 2.02 2.10 2cx5A1 PRO 83 HG2 0.03 -0.00 0.05 -0.04 2.03 2.07 2cx5A1 PRO 83 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 2cx5A1 PRO 83 HD2 0.02 0.10 0.24 -0.04 3.68 4.00 2cx5A1 PRO 83 HD3 0.00 0.14 0.16 -0.04 3.65 3.91 2cx5A1 LEU 84 H 0.01 0.16 0.22 -0.55 8.37 8.22 2cx5A1 LEU 84 HA 0.12 0.37 0.90 -0.75 4.35 4.98 2cx5A1 LEU 84 HB2 -0.04 -0.10 -0.04 -0.04 1.64 1.42 2cx5A1 LEU 84 HB3 0.19 -0.02 -0.10 -0.04 1.64 1.66 2cx5A1 LEU 84 HG -0.07 0.10 -0.39 -0.04 1.64 1.24 2cx5A1 LEU 84 HD13 -0.23 -0.01 -0.29 -0.04 0.93 0.36 2cx5A1 LEU 84 HD23 0.05 0.03 -0.25 -0.04 0.89 0.68 2cx5A1 ARG 85 H 0.21 0.58 0.34 -0.55 8.46 9.04 2cx5A1 ARG 85 HA 0.14 0.09 0.76 -0.75 4.34 4.58 2cx5A1 ARG 85 HB2 0.04 -0.03 0.13 -0.04 1.90 2.01 2cx5A1 ARG 85 HB3 0.07 0.02 -0.09 -0.04 1.80 1.75 2cx5A1 ARG 85 HG2 0.08 0.10 0.00 -0.04 1.67 1.82 2cx5A1 ARG 85 HG3 0.04 0.08 -0.24 -0.04 1.67 1.51 2cx5A1 ARG 85 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.17 2cx5A1 ARG 85 HD3 0.04 -0.02 -0.05 -0.04 3.22 3.15 2cx5A1 GLN 86 H -0.03 0.10 0.15 -0.55 8.47 8.14 2cx5A1 GLN 86 HA -0.79 0.10 0.61 -0.75 4.36 3.53 2cx5A1 GLN 86 HB2 -0.15 -0.04 0.09 -0.04 2.15 2.01 2cx5A1 GLN 86 HB3 -0.30 0.13 0.10 -0.04 2.02 1.91 2cx5A1 GLN 86 HG2 -0.75 0.01 0.04 -0.04 2.40 1.67 2cx5A1 GLN 86 HG3 -0.10 -0.05 0.08 -0.04 2.39 2.29 2cx5A1 GLN 86 HE21 -0.03 0.00 0.03 -0.04 6.97 6.93 2cx5A1 GLN 86 HE22 -0.02 -0.02 0.04 -0.04 7.69 7.65 2cx5A1 ALA 87 H -0.25 0.59 0.37 -0.55 8.40 8.55 2cx5A1 ALA 87 HA -0.03 0.04 0.51 -0.75 4.34 4.10 2cx5A1 ALA 87 HB3 -0.03 -0.02 -0.06 -0.04 1.41 1.26 2cx5A1 THR 88 H -0.02 0.07 0.17 -0.55 8.28 7.95 2cx5A1 THR 88 HA -0.04 0.22 0.55 -0.75 4.39 4.37 2cx5A1 THR 88 HB -0.02 0.04 0.19 -0.04 4.32 4.49 2cx5A1 THR 88 HG23 -0.01 0.05 0.07 -0.04 1.22 1.28 2cx5A1 PRO 89 HA -0.01 0.06 0.49 -0.51 4.44 4.46 2cx5A1 PRO 89 HB2 -0.01 0.02 0.11 -0.04 2.28 2.36 2cx5A1 PRO 89 HB3 -0.01 0.06 0.13 -0.04 2.02 2.17 2cx5A1 PRO 89 HG2 -0.01 0.08 0.12 -0.04 2.03 2.18 2cx5A1 PRO 89 HG3 -0.02 0.07 0.12 -0.04 2.03 2.16 2cx5A1 PRO 89 HD2 -0.02 0.09 0.25 -0.04 3.68 3.96 2cx5A1 PRO 89 HD3 -0.03 0.19 0.24 -0.04 3.65 4.01 2cx5A1 GLU 90 H -0.01 0.12 -0.18 -0.55 8.60 7.97 2cx5A1 GLU 90 HA -0.01 0.13 0.38 -0.75 4.29 4.04 2cx5A1 GLU 90 HB2 -0.01 -0.07 0.06 -0.04 2.09 2.03 2cx5A1 GLU 90 HB3 -0.01 0.08 -0.03 -0.04 1.99 1.99 2cx5A1 GLU 90 HG2 -0.01 0.05 0.02 -0.04 2.34 2.37 2cx5A1 GLU 90 HG3 -0.01 0.06 0.02 -0.04 2.34 2.37 2cx5A1 GLU 91 H -0.01 0.01 -0.21 -0.55 8.60 7.84 2cx5A1 GLU 91 HA -0.01 0.10 0.39 -0.75 4.29 4.02 2cx5A1 GLU 91 HB2 -0.01 -0.06 0.14 -0.04 2.09 2.11 2cx5A1 GLU 91 HB3 -0.01 0.07 -0.01 -0.04 1.99 2.01 2cx5A1 GLU 91 HG2 -0.00 0.09 0.02 -0.04 2.34 2.41 2cx5A1 GLU 91 HG3 -0.01 -0.08 0.05 -0.04 2.34 2.27 2cx5A1 VAL 92 H -0.02 0.59 -0.21 -0.55 8.24 8.05 2cx5A1 VAL 92 HA -0.02 0.02 0.39 -0.75 4.13 3.76 2cx5A1 VAL 92 HB -0.01 0.03 0.11 -0.04 2.12 2.22 2cx5A1 VAL 92 HG13 0.01 0.04 -0.15 -0.04 0.97 0.82 2cx5A1 VAL 92 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.84 2cx5A1 ARG 93 H -0.01 0.43 -0.18 -0.55 8.46 8.15 2cx5A1 ARG 93 HA -0.01 0.22 0.45 -0.75 4.34 4.25 2cx5A1 ARG 93 HB2 -0.02 0.06 0.14 -0.04 1.90 2.04 2cx5A1 ARG 93 HB3 -0.03 -0.02 -0.10 -0.04 1.80 1.61 2cx5A1 ARG 93 HG2 -0.01 -0.03 -0.33 -0.04 1.67 1.25 2cx5A1 ARG 93 HG3 0.00 -0.00 0.02 -0.04 1.67 1.64 2cx5A1 ARG 93 HD2 -0.00 -0.07 -0.07 -0.04 3.22 3.04 2cx5A1 ARG 93 HD3 -0.01 -0.04 -0.08 -0.04 3.22 3.04 2cx5A1 GLU 94 H -0.02 0.42 -0.16 -0.55 8.60 8.29 2cx5A1 GLU 94 HA -0.03 0.07 0.42 -0.75 4.29 3.99 2cx5A1 GLU 94 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.08 2cx5A1 GLU 94 HB3 -0.02 -0.01 0.15 -0.04 1.99 2.07 2cx5A1 GLU 94 HG2 -0.01 0.03 -0.23 -0.04 2.34 2.08 2cx5A1 GLU 94 HG3 -0.02 0.02 0.00 -0.04 2.34 2.30 2cx5A1 LEU 95 H -0.02 0.66 -0.02 -0.55 8.37 8.45 2cx5A1 LEU 95 HA -0.02 0.05 0.41 -0.75 4.35 4.04 2cx5A1 LEU 95 HB2 -0.04 -0.01 0.12 -0.04 1.64 1.67 2cx5A1 LEU 95 HB3 -0.04 -0.01 -0.07 -0.04 1.64 1.49 2cx5A1 LEU 95 HG -0.02 0.04 0.07 -0.04 1.64 1.69 2cx5A1 LEU 95 HD13 -0.01 -0.04 -0.14 -0.04 0.93 0.70 2cx5A1 LEU 95 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 2cx5A1 THR 96 H -0.04 0.58 -0.00 -0.55 8.28 8.27 2cx5A1 THR 96 HA -0.14 0.08 0.88 -0.75 4.39 4.46 2cx5A1 THR 96 HB -0.22 0.06 -0.02 -0.04 4.32 4.10 2cx5A1 THR 96 HG23 -0.26 -0.03 -0.07 -0.04 1.22 0.82 2cx5A1 GLY 97 H -0.03 0.38 -0.03 -0.55 8.43 8.20 2cx5A1 GLY 97 HA2 -0.16 0.07 0.36 -0.51 4.01 3.77 2cx5A1 GLY 97 HA3 -0.25 0.18 0.68 -0.51 4.01 4.12 2cx5A1 PHE 98 H 0.11 0.13 -0.12 -0.55 8.34 7.91 2cx5A1 PHE 98 HA 0.01 0.15 0.75 -0.75 4.62 4.77 2cx5A1 PHE 98 HB2 0.01 -0.07 -0.21 -0.04 3.15 2.84 2cx5A1 PHE 98 HB3 0.02 0.03 -0.03 -0.04 3.06 3.04 2cx5A1 PHE 98 HD2 0.04 0.00 -0.18 -0.04 7.28 7.10 2cx5A1 PHE 98 HE2 0.09 0.17 -0.03 -0.04 7.38 7.57 2cx5A1 PHE 98 HZ 0.04 -0.05 -0.09 -0.04 7.32 7.19 2cx5A1 ALA 99 H 0.17 0.22 0.07 -0.55 8.40 8.31 2cx5A1 ALA 99 HA 0.04 0.11 0.70 -0.75 4.34 4.44 2cx5A1 ALA 99 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 2cx5A1 ILE 100 H 0.02 0.08 0.16 -0.55 8.25 7.96 2cx5A1 ILE 100 HA 0.02 0.06 0.39 -0.75 4.18 3.90 2cx5A1 ILE 100 HB -0.00 -0.02 0.11 -0.04 1.89 1.95 2cx5A1 ILE 100 HG12 -0.02 0.03 0.08 -0.04 1.49 1.54 2cx5A1 ILE 100 HG13 -0.01 -0.04 0.10 -0.04 1.21 1.23 2cx5A1 ILE 100 HG23 -0.01 0.02 -0.02 -0.04 0.93 0.88 2cx5A1 ILE 100 HD13 -0.04 0.03 -0.05 -0.04 0.88 0.79 2cx5A1 GLY 101 H 0.02 0.16 0.17 -0.55 8.43 8.23 2cx5A1 GLY 101 HA2 0.01 0.00 0.39 -0.51 4.01 3.91 2cx5A1 GLY 101 HA3 0.02 0.19 0.71 -0.51 4.01 4.42 2cx5A1 GLY 102 H 0.04 0.50 -0.44 -0.55 8.43 7.99 2cx5A1 GLY 102 HA2 0.02 0.22 0.49 -0.51 4.01 4.23 2cx5A1 GLY 102 HA3 0.04 -0.13 -0.17 -0.51 4.01 3.25 2cx5A1 VAL 103 H 0.02 -0.07 -0.06 -0.55 8.24 7.58 2cx5A1 VAL 103 HA -0.02 0.12 0.23 -0.75 4.13 3.70 2cx5A1 VAL 103 HB 0.02 -0.01 0.08 -0.04 2.12 2.17 2cx5A1 VAL 103 HG13 -0.00 0.05 -0.23 -0.04 0.97 0.75 2cx5A1 VAL 103 HG23 0.04 -0.05 -0.16 -0.04 0.95 0.73 2cx5A1 PRO 104 HA -0.03 0.17 0.56 -0.51 4.44 4.63 2cx5A1 PRO 104 HB2 -0.10 -0.06 0.03 -0.04 2.28 2.10 2cx5A1 PRO 104 HB3 -0.23 -0.07 -0.09 -0.04 2.02 1.59 2cx5A1 PRO 104 HG2 -0.31 0.26 -0.05 -0.04 2.03 1.89 2cx5A1 PRO 104 HG3 -1.58 0.04 -0.04 -0.04 2.03 0.42 2cx5A1 PRO 104 HD2 -0.37 0.03 0.07 -0.04 3.68 3.38 2cx5A1 PRO 104 HD3 -0.88 0.15 0.13 -0.04 3.65 3.01 2cx5A1 PRO 105 HA 0.04 0.08 0.43 -0.51 4.44 4.48 2cx5A1 PRO 105 HB2 -0.02 0.04 -0.04 -0.04 2.28 2.22 2cx5A1 PRO 105 HB3 -0.01 -0.07 -0.01 -0.04 2.02 1.89 2cx5A1 PRO 105 HG2 0.22 0.07 -0.09 -0.04 2.03 2.19 2cx5A1 PRO 105 HG3 0.04 -0.04 -0.04 -0.04 2.03 1.96 2cx5A1 PRO 105 HD2 0.21 0.28 0.18 -0.04 3.68 4.30 2cx5A1 PRO 105 HD3 -0.01 0.01 0.11 -0.04 3.65 3.72 2cx5A1 VAL 106 H -0.08 0.12 -0.35 -0.55 8.24 7.38 2cx5A1 VAL 106 HA -0.36 0.23 0.76 -0.75 4.13 4.00 2cx5A1 VAL 106 HB -0.13 -0.03 0.05 -0.04 2.12 1.96 2cx5A1 VAL 106 HG13 -0.13 0.02 -0.33 -0.04 0.97 0.49 2cx5A1 VAL 106 HG23 -0.11 -0.01 -0.24 -0.04 0.95 0.55 2cx5A1 GLY 107 H -0.10 0.15 0.09 -0.55 8.43 8.02 2cx5A1 GLY 107 HA2 0.06 0.02 0.29 -0.51 4.01 3.87 2cx5A1 GLY 107 HA3 0.17 0.06 0.40 -0.51 4.01 4.13 2cx5A1 HIS 108 H -0.01 -0.04 -0.15 -0.55 8.41 7.67 2cx5A1 HIS 108 HA 0.16 0.49 0.57 -0.75 4.63 5.10 2cx5A1 HIS 108 HB2 0.03 -0.02 -0.03 -0.04 3.26 3.20 2cx5A1 HIS 108 HB3 0.05 0.02 0.17 -0.04 3.20 3.41 2cx5A1 HIS 108 HD2 0.17 0.16 -0.44 -0.04 6.97 6.81 2cx5A1 HIS 108 HE1 0.01 -0.08 -0.14 -0.04 7.75 7.49 2cx5A1 ASN 109 H 0.10 0.35 0.17 -0.55 8.53 8.60 2cx5A1 ASN 109 HA 0.04 0.09 0.66 -0.75 4.76 4.80 2cx5A1 ASN 109 HB2 0.01 0.24 0.03 -0.04 2.88 3.11 2cx5A1 ASN 109 HB3 0.00 -0.12 0.06 -0.04 2.79 2.69 2cx5A1 ASN 109 HD21 -0.07 -0.10 -0.03 -0.04 7.03 6.79 2cx5A1 ASN 109 HD22 -0.03 0.33 -0.11 -0.04 7.74 7.89 2cx5A1 THR 110 H 0.07 0.32 0.12 -0.55 8.28 8.24 2cx5A1 THR 110 HA 0.01 0.18 0.81 -0.75 4.39 4.64 2cx5A1 THR 110 HB -0.00 -0.05 0.03 -0.04 4.32 4.26 2cx5A1 THR 110 HG23 -0.02 -0.00 -0.16 -0.04 1.22 1.00 2cx5A1 PRO 111 HA 0.03 0.08 0.55 -0.51 4.44 4.60 2cx5A1 PRO 111 HB2 -0.02 0.03 0.00 -0.04 2.28 2.26 2cx5A1 PRO 111 HB3 -0.00 0.03 0.04 -0.04 2.02 2.05 2cx5A1 PRO 111 HG2 -0.02 0.01 0.16 -0.04 2.03 2.14 2cx5A1 PRO 111 HG3 -0.01 0.01 0.07 -0.04 2.03 2.07 2cx5A1 PRO 111 HD2 -0.01 0.05 0.18 -0.04 3.68 3.87 2cx5A1 PRO 111 HD3 0.01 0.17 0.10 -0.04 3.65 3.88 2cx5A1 LEU 112 H 0.05 0.19 0.14 -0.55 8.37 8.20 2cx5A1 LEU 112 HA -0.08 0.26 0.95 -0.75 4.35 4.72 2cx5A1 LEU 112 HB2 0.05 -0.03 -0.04 -0.04 1.64 1.58 2cx5A1 LEU 112 HB3 -0.04 0.01 -0.13 -0.04 1.64 1.44 2cx5A1 LEU 112 HG 0.01 0.11 -0.22 -0.04 1.64 1.50 2cx5A1 LEU 112 HD13 -0.01 -0.05 -0.35 -0.04 0.93 0.48 2cx5A1 LEU 112 HD23 -0.07 0.05 -0.32 -0.04 0.89 0.51 2cx5A1 PRO 113 HA -0.13 0.08 0.49 -0.51 4.44 4.37 2cx5A1 PRO 113 HB2 0.09 -0.06 0.07 -0.04 2.28 2.34 2cx5A1 PRO 113 HB3 -0.08 0.03 0.08 -0.04 2.02 2.01 2cx5A1 PRO 113 HG2 -0.08 0.02 0.07 -0.04 2.03 1.99 2cx5A1 PRO 113 HG3 -0.07 0.05 0.06 -0.04 2.03 2.03 2cx5A1 PRO 113 HD2 -0.32 0.28 0.36 -0.04 3.68 3.97 2cx5A1 PRO 113 HD3 -0.15 0.22 0.27 -0.04 3.65 3.95 2cx5A1 ALA 114 H -0.24 0.23 0.21 -0.55 8.40 8.05 2cx5A1 ALA 114 HA -0.20 0.28 1.08 -0.75 4.34 4.75 2cx5A1 ALA 114 HB3 -0.08 0.03 -0.09 -0.04 1.41 1.22 2cx5A1 TYR 115 H -0.12 0.59 0.34 -0.55 8.29 8.55 2cx5A1 TYR 115 HA -0.05 0.27 0.97 -0.75 4.56 5.00 2cx5A1 TYR 115 HB2 -0.22 -0.07 0.09 -0.04 3.06 2.82 2cx5A1 TYR 115 HB3 0.02 -0.04 -0.06 -0.04 2.98 2.86 2cx5A1 TYR 115 HD2 -0.51 0.06 -0.10 -0.04 7.15 6.55 2cx5A1 TYR 115 HE2 -0.08 0.02 -0.14 -0.04 6.85 6.61 2cx5A1 LEU 116 H 0.11 0.78 0.16 -0.55 8.37 8.87 2cx5A1 LEU 116 HA 0.09 0.18 1.07 -0.75 4.35 4.94 2cx5A1 LEU 116 HB2 0.02 0.04 -0.23 -0.04 1.64 1.43 2cx5A1 LEU 116 HB3 0.04 -0.01 -0.18 -0.04 1.64 1.45 2cx5A1 LEU 116 HG 0.05 0.06 -0.42 -0.04 1.64 1.29 2cx5A1 LEU 116 HD13 0.03 0.00 -0.13 -0.04 0.93 0.79 2cx5A1 LEU 116 HD23 0.02 -0.01 -0.20 -0.04 0.89 0.66 2cx5A1 ASP 117 H 0.10 0.75 0.30 -0.55 8.40 8.99 2cx5A1 ASP 117 HA 0.08 0.04 0.53 -0.75 4.63 4.53 2cx5A1 ASP 117 HB2 0.09 0.17 0.34 -0.04 2.71 3.26 2cx5A1 ASP 117 HB3 0.08 0.02 0.28 -0.04 2.70 3.03 2cx5A1 GLU 118 H 0.05 0.56 0.45 -0.55 8.60 9.12 2cx5A1 GLU 118 HA 0.04 0.11 0.35 -0.75 4.29 4.03 2cx5A1 GLU 118 HB2 0.02 0.04 0.06 -0.04 2.09 2.16 2cx5A1 GLU 118 HB3 0.03 0.06 0.02 -0.04 1.99 2.06 2cx5A1 GLU 118 HG2 0.02 -0.15 0.14 -0.04 2.34 2.32 2cx5A1 GLU 118 HG3 0.01 0.02 -0.18 -0.04 2.34 2.15 2cx5A1 ASP 119 H 0.04 -0.01 -0.33 -0.55 8.40 7.56 2cx5A1 ASP 119 HA -0.00 0.13 0.42 -0.75 4.63 4.43 2cx5A1 ASP 119 HB2 0.07 -0.08 0.05 -0.04 2.71 2.71 2cx5A1 ASP 119 HB3 0.08 0.06 0.02 -0.04 2.70 2.81 2cx5A1 LEU 120 H 0.08 0.54 -0.25 -0.55 8.37 8.20 2cx5A1 LEU 120 HA 0.30 0.11 0.40 -0.75 4.35 4.40 2cx5A1 LEU 120 HB2 0.07 0.13 -0.01 -0.04 1.64 1.79 2cx5A1 LEU 120 HB3 0.09 0.01 -0.03 -0.04 1.64 1.66 2cx5A1 LEU 120 HG 0.09 -0.19 0.00 -0.04 1.64 1.51 2cx5A1 LEU 120 HD13 0.05 -0.01 -0.22 -0.04 0.93 0.71 2cx5A1 LEU 120 HD23 0.08 0.03 -0.10 -0.04 0.89 0.86 2cx5A1 LEU 121 H 0.04 0.36 -0.43 -0.55 8.37 7.80 2cx5A1 LEU 121 HA 0.04 0.06 0.48 -0.75 4.35 4.19 2cx5A1 LEU 121 HB2 0.01 0.14 0.04 -0.04 1.64 1.78 2cx5A1 LEU 121 HB3 0.01 -0.02 0.10 -0.04 1.64 1.68 2cx5A1 LEU 121 HG 0.03 -0.02 -0.01 -0.04 1.64 1.60 2cx5A1 LEU 121 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.89 2cx5A1 LEU 121 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.74 2cx5A1 GLY 122 H -0.06 0.36 -0.56 -0.55 8.43 7.62 2cx5A1 GLY 122 HA2 -0.12 0.07 0.51 -0.51 4.01 3.96 2cx5A1 GLY 122 HA3 -0.29 -0.03 0.31 -0.51 4.01 3.49 2cx5A1 TYR 123 H 0.07 0.31 -0.42 -0.55 8.29 7.70 2cx5A1 TYR 123 HA 0.02 0.19 0.96 -0.75 4.56 4.98 2cx5A1 TYR 123 HB2 0.02 0.09 -0.01 -0.04 3.06 3.12 2cx5A1 TYR 123 HB3 0.04 -0.02 0.16 -0.04 2.98 3.12 2cx5A1 TYR 123 HD2 0.03 0.06 0.00 -0.04 7.15 7.21 2cx5A1 TYR 123 HE2 0.03 -0.04 -0.12 -0.04 6.85 6.68 2cx5A1 PRO 124 HA 0.05 0.09 0.56 -0.51 4.44 4.63 2cx5A1 PRO 124 HB2 0.04 0.01 0.06 -0.04 2.28 2.35 2cx5A1 PRO 124 HB3 0.05 0.02 0.11 -0.04 2.02 2.15 2cx5A1 PRO 124 HG2 0.09 0.05 0.07 -0.04 2.03 2.20 2cx5A1 PRO 124 HG3 0.08 0.03 0.08 -0.04 2.03 2.19 2cx5A1 PRO 124 HD2 0.24 0.09 0.28 -0.04 3.68 4.25 2cx5A1 PRO 124 HD3 0.11 0.15 0.18 -0.04 3.65 4.04 2cx5A1 GLU 125 H 0.11 0.22 -0.06 -0.55 8.60 8.32 2cx5A1 GLU 125 HA -0.05 0.10 0.68 -0.75 4.29 4.27 2cx5A1 GLU 125 HB2 -0.22 0.03 0.02 -0.04 2.09 1.87 2cx5A1 GLU 125 HB3 -0.05 0.03 -0.25 -0.04 1.99 1.68 2cx5A1 GLU 125 HG2 0.06 -0.10 0.00 -0.04 2.34 2.26 2cx5A1 GLU 125 HG3 -0.04 0.03 -0.24 -0.04 2.34 2.04 2cx5A1 VAL 126 H -0.21 0.86 0.41 -0.55 8.24 8.75 2cx5A1 VAL 126 HA -0.04 0.15 0.89 -0.75 4.13 4.37 2cx5A1 VAL 126 HB -0.05 0.08 0.05 -0.04 2.12 2.15 2cx5A1 VAL 126 HG13 0.02 -0.04 -0.17 -0.04 0.97 0.74 2cx5A1 VAL 126 HG23 -0.10 -0.02 -0.24 -0.04 0.95 0.55 2cx5A1 TRP 127 H 0.12 0.71 0.27 -0.55 7.97 8.52 2cx5A1 TRP 127 HA -0.20 0.29 0.98 -0.75 4.62 4.94 2cx5A1 TRP 127 HB2 -0.12 -0.08 0.02 -0.04 3.23 3.01 2cx5A1 TRP 127 HB3 -0.12 0.03 -0.13 -0.04 3.23 2.97 2cx5A1 TRP 127 HD1 -0.11 -0.03 -0.25 -0.04 7.22 6.78 2cx5A1 TRP 127 HE1 -0.04 0.01 -0.20 -0.04 10.20 9.93 2cx5A1 TRP 127 HE3 -0.04 -0.02 -0.37 -0.04 7.59 7.11 2cx5A1 TRP 127 HZ2 -0.01 0.05 -0.07 -0.04 7.44 7.37 2cx5A1 TRP 127 HZ3 0.02 0.06 -0.11 -0.04 7.13 7.06 2cx5A1 TRP 127 HH2 0.01 0.02 -0.02 -0.04 7.19 7.16 2cx5A1 ALA 128 H -0.57 0.63 0.26 -0.55 8.40 8.18 2cx5A1 ALA 128 HA -0.17 0.11 0.92 -0.75 4.34 4.44 2cx5A1 ALA 128 HB3 -0.70 0.01 0.01 -0.04 1.41 0.70 2cx5A1 ALA 129 H -0.08 0.17 0.17 -0.55 8.40 8.10 2cx5A1 ALA 129 HA 0.00 0.17 0.50 -0.75 4.34 4.25 2cx5A1 ALA 129 HB3 -0.01 0.06 -0.15 -0.04 1.41 1.27 2cx5A1 GLY 130 H 0.07 0.56 0.07 -0.55 8.43 8.59 2cx5A1 GLY 130 HA2 0.22 0.21 0.68 -0.51 4.01 4.61 2cx5A1 GLY 130 HA3 0.18 -0.06 0.10 -0.51 4.01 3.71 2cx5A1 GLY 131 H -0.06 0.29 -0.26 -0.55 8.43 7.86 2cx5A1 GLY 131 HA2 -0.28 0.10 0.25 -0.51 4.01 3.57 2cx5A1 GLY 131 HA3 0.10 0.16 0.60 -0.51 4.01 4.35 2cx5A1 THR 132 H 0.05 0.25 -0.02 -0.55 8.28 8.01 2cx5A1 THR 132 HA 0.08 0.18 0.61 -0.75 4.39 4.50 2cx5A1 THR 132 HB 0.05 0.07 0.12 -0.04 4.32 4.52 2cx5A1 THR 132 HG23 0.09 0.03 -0.30 -0.04 1.22 1.00 2cx5A1 PRO 133 HA 0.02 0.20 0.48 -0.51 4.44 4.63 2cx5A1 PRO 133 HB2 0.01 0.17 0.04 -0.04 2.28 2.47 2cx5A1 PRO 133 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 2cx5A1 PRO 133 HG2 0.02 0.03 0.04 -0.04 2.03 2.07 2cx5A1 PRO 133 HG3 0.02 0.01 -0.26 -0.04 2.03 1.76 2cx5A1 PRO 133 HD2 0.03 0.10 0.15 -0.04 3.68 3.92 2cx5A1 PRO 133 HD3 0.04 0.11 0.06 -0.04 3.65 3.81 2cx5A1 ARG 134 H 0.03 -0.05 -0.55 -0.55 8.46 7.34 2cx5A1 ARG 134 HA 0.01 0.21 0.72 -0.75 4.34 4.53 2cx5A1 ARG 134 HB2 0.03 -0.09 -0.02 -0.04 1.90 1.77 2cx5A1 ARG 134 HB3 0.02 0.06 0.08 -0.04 1.80 1.91 2cx5A1 ARG 134 HG2 0.01 0.13 -0.09 -0.04 1.67 1.68 2cx5A1 ARG 134 HG3 0.01 -0.06 -0.14 -0.04 1.67 1.44 2cx5A1 ARG 134 HD2 0.01 -0.08 0.02 -0.04 3.22 3.13 2cx5A1 ARG 134 HD3 0.01 0.27 0.12 -0.04 3.22 3.58 2cx5A1 ALA 135 H 0.04 0.40 -0.24 -0.55 8.40 8.06 2cx5A1 ALA 135 HA 0.06 0.43 1.04 -0.75 4.34 5.11 2cx5A1 ALA 135 HB3 0.08 -0.05 -0.12 -0.04 1.41 1.27 2cx5A1 LEU 136 H 0.14 0.63 0.34 -0.55 8.37 8.93 2cx5A1 LEU 136 HA 0.12 0.28 0.80 -0.75 4.35 4.80 2cx5A1 LEU 136 HB2 0.16 -0.02 -0.08 -0.04 1.64 1.66 2cx5A1 LEU 136 HB3 0.40 -0.01 -0.16 -0.04 1.64 1.83 2cx5A1 LEU 136 HG 0.01 -0.02 -0.38 -0.04 1.64 1.21 2cx5A1 LEU 136 HD13 -0.14 -0.03 -0.22 -0.04 0.93 0.50 2cx5A1 LEU 136 HD23 0.05 0.00 -0.25 -0.04 0.89 0.65 2cx5A1 PHE 137 H -0.07 0.56 0.21 -0.55 8.34 8.49 2cx5A1 PHE 137 HA 0.09 0.26 0.88 -0.75 4.62 5.10 2cx5A1 PHE 137 HB2 -0.06 0.04 -0.20 -0.04 3.15 2.90 2cx5A1 PHE 137 HB3 0.01 -0.06 -0.34 -0.04 3.06 2.62 2cx5A1 PHE 137 HD2 -0.08 0.06 -0.35 -0.04 7.28 6.87 2cx5A1 PHE 137 HE2 -0.11 0.06 -0.14 -0.04 7.38 7.14 2cx5A1 PHE 137 HZ -0.12 -0.03 -0.12 -0.04 7.32 7.02 2cx5A1 ARG 138 H -0.26 0.18 0.20 -0.55 8.46 8.03 2cx5A1 ARG 138 HA -1.02 0.28 0.94 -0.75 4.34 3.78 2cx5A1 ARG 138 HB2 -1.20 0.00 0.06 -0.04 1.90 0.73 2cx5A1 ARG 138 HB3 -2.71 -0.01 0.06 -0.04 1.80 -0.91 2cx5A1 ARG 138 HG2 -0.33 -0.00 0.14 -0.04 1.67 1.43 2cx5A1 ARG 138 HG3 -0.30 -0.02 -0.15 -0.04 1.67 1.16 2cx5A1 ARG 138 HD2 -0.27 0.02 -0.01 -0.04 3.22 2.92 2cx5A1 ARG 138 HD3 -0.11 0.00 -0.00 -0.04 3.22 3.07 2cx5A1 ALA 139 H -0.44 0.67 0.43 -0.55 8.40 8.52 2cx5A1 ALA 139 HA -0.07 0.07 0.51 -0.75 4.34 4.09 2cx5A1 ALA 139 HB3 -0.01 0.02 -0.09 -0.04 1.41 1.28 2cx5A1 THR 140 H 0.01 0.10 0.19 -0.55 8.28 8.03 2cx5A1 THR 140 HA -0.03 0.30 0.78 -0.75 4.39 4.68 2cx5A1 THR 140 HB 0.02 0.13 0.21 -0.04 4.32 4.63 2cx5A1 THR 140 HG23 0.02 0.05 0.12 -0.04 1.22 1.37 2cx5A1 PRO 141 HA 0.00 0.06 0.33 -0.51 4.44 4.33 2cx5A1 PRO 141 HB2 0.03 0.00 0.03 -0.04 2.28 2.30 2cx5A1 PRO 141 HB3 0.04 -0.00 -0.09 -0.04 2.02 1.92 2cx5A1 PRO 141 HG2 0.07 0.32 0.10 -0.04 2.03 2.47 2cx5A1 PRO 141 HG3 0.07 0.07 -0.05 -0.04 2.03 2.07 2cx5A1 PRO 141 HD2 0.03 0.13 0.15 -0.04 3.68 3.94 2cx5A1 PRO 141 HD3 0.02 0.11 -0.14 -0.04 3.65 3.59 2cx5A1 LYS 142 H 0.02 0.18 -0.18 -0.55 8.42 7.90 2cx5A1 LYS 142 HA 0.02 0.11 0.41 -0.75 4.32 4.11 2cx5A1 LYS 142 HB2 0.04 -0.03 0.07 -0.04 1.87 1.91 2cx5A1 LYS 142 HB3 0.04 0.06 -0.07 -0.04 1.79 1.78 2cx5A1 LYS 142 HG2 0.02 0.02 0.03 -0.04 1.46 1.49 2cx5A1 LYS 142 HG3 0.02 0.01 0.03 -0.04 1.46 1.47 2cx5A1 LYS 142 HD2 0.02 0.02 0.01 -0.04 1.69 1.69 2cx5A1 LYS 142 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 2cx5A1 LYS 142 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.95 2cx5A1 LYS 142 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2cx5A1 GLU 143 H 0.05 0.06 -0.29 -0.55 8.60 7.87 2cx5A1 GLU 143 HA 0.15 0.10 0.45 -0.75 4.29 4.23 2cx5A1 GLU 143 HB2 0.07 0.01 0.15 -0.04 2.09 2.27 2cx5A1 GLU 143 HB3 0.14 0.08 0.01 -0.04 1.99 2.18 2cx5A1 GLU 143 HG2 0.31 0.08 0.03 -0.04 2.34 2.71 2cx5A1 GLU 143 HG3 0.13 -0.09 0.06 -0.04 2.34 2.40 2cx5A1 LEU 144 H -0.01 0.51 -0.23 -0.55 8.37 8.09 2cx5A1 LEU 144 HA -0.07 0.06 0.32 -0.75 4.35 3.90 2cx5A1 LEU 144 HB2 -0.05 0.02 -0.06 -0.04 1.64 1.51 2cx5A1 LEU 144 HB3 -0.02 0.11 0.04 -0.04 1.64 1.72 2cx5A1 LEU 144 HG -0.03 -0.02 -0.24 -0.04 1.64 1.30 2cx5A1 LEU 144 HD13 -0.07 0.00 -0.06 -0.04 0.93 0.76 2cx5A1 LEU 144 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.64 2cx5A1 LEU 145 H -0.01 0.49 -0.29 -0.55 8.37 8.02 2cx5A1 LEU 145 HA -0.03 -0.05 0.40 -0.75 4.35 3.92 2cx5A1 LEU 145 HB2 0.01 0.12 0.14 -0.04 1.64 1.87 2cx5A1 LEU 145 HB3 -0.00 0.01 -0.01 -0.04 1.64 1.59 2cx5A1 LEU 145 HG 0.00 0.04 -0.04 -0.04 1.64 1.61 2cx5A1 LEU 145 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.82 2cx5A1 LEU 145 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.74 2cx5A1 ALA 146 H -0.01 0.40 -0.24 -0.55 8.40 8.01 2cx5A1 ALA 146 HA 0.01 0.02 0.42 -0.75 4.34 4.04 2cx5A1 ALA 146 HB3 0.13 0.00 0.10 -0.04 1.41 1.60 2cx5A1 LEU 147 H -0.19 0.42 -0.25 -0.55 8.37 7.80 2cx5A1 LEU 147 HA -0.36 0.07 0.42 -0.75 4.35 3.74 2cx5A1 LEU 147 HB2 -0.19 0.04 0.09 -0.04 1.64 1.54 2cx5A1 LEU 147 HB3 -0.23 -0.02 -0.11 -0.04 1.64 1.24 2cx5A1 LEU 147 HG -0.73 0.06 -0.06 -0.04 1.64 0.87 2cx5A1 LEU 147 HD13 -0.09 -0.04 -0.14 -0.04 0.93 0.63 2cx5A1 LEU 147 HD23 -0.84 -0.00 -0.05 -0.04 0.89 -0.04 2cx5A1 THR 148 H -0.10 0.27 -0.16 -0.55 8.28 7.74 2cx5A1 THR 148 HA -0.10 0.26 0.81 -0.75 4.39 4.60 2cx5A1 THR 148 HB -0.06 -0.04 -0.03 -0.04 4.32 4.15 2cx5A1 THR 148 HG23 -0.06 0.06 -0.05 -0.04 1.22 1.13 2cx5A1 GLY 149 H -0.06 0.62 0.10 -0.55 8.43 8.55 2cx5A1 GLY 149 HA2 -0.04 0.03 0.33 -0.51 4.01 3.82 2cx5A1 GLY 149 HA3 -0.05 0.06 0.49 -0.51 4.01 4.01 2cx5A1 ALA 150 H -0.05 -0.03 -0.17 -0.55 8.40 7.60 2cx5A1 ALA 150 HA -0.12 0.22 0.41 -0.75 4.34 4.10 2cx5A1 ALA 150 HB3 -0.04 -0.04 -0.32 -0.04 1.41 0.96 2cx5A1 GLN 151 H -0.17 0.67 0.37 -0.55 8.47 8.80 2cx5A1 GLN 151 HA -0.02 0.10 0.74 -0.75 4.36 4.43 2cx5A1 GLN 151 HB2 -0.08 0.06 0.12 -0.04 2.15 2.21 2cx5A1 GLN 151 HB3 -0.09 -0.02 0.20 -0.04 2.02 2.07 2cx5A1 GLN 151 HG2 0.10 0.15 -0.22 -0.04 2.40 2.39 2cx5A1 GLN 151 HG3 0.04 -0.03 0.06 -0.04 2.39 2.41 2cx5A1 GLN 151 HE21 0.18 0.01 -0.02 -0.04 6.97 7.11 2cx5A1 GLN 151 HE22 0.16 0.00 -0.05 -0.04 7.69 7.77 2cx5A1 VAL 152 H 0.03 0.15 0.14 -0.55 8.24 8.01 2cx5A1 VAL 152 HA 0.05 0.12 0.49 -0.75 4.13 4.04 2cx5A1 VAL 152 HB 0.03 -0.01 0.12 -0.04 2.12 2.22 2cx5A1 VAL 152 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 2cx5A1 VAL 152 HG23 0.02 0.02 -0.00 -0.04 0.95 0.95 2cx5A1 ALA 153 H 0.08 0.67 0.36 -0.55 8.40 8.96 2cx5A1 ALA 153 HA 0.06 0.14 0.68 -0.75 4.34 4.47 2cx5A1 ALA 153 HB3 0.13 0.04 -0.21 -0.04 1.41 1.32 2cx5A1 ASP 154 H 0.02 0.27 0.11 -0.55 8.40 8.26 2cx5A1 ASP 154 HA 0.01 -0.05 0.68 -0.75 4.63 4.52 2cx5A1 ASP 154 HB2 0.00 0.03 0.10 -0.04 2.71 2.81 2cx5A1 ASP 154 HB3 -0.01 0.07 0.21 -0.04 2.70 2.93 2cx5A1 LEU 155 H 0.02 -0.01 0.21 -0.55 8.37 8.04 2cx5A1 LEU 155 HA -0.04 0.32 1.03 -0.75 4.35 4.90 2cx5A1 LEU 155 HB2 0.05 -0.09 0.01 -0.04 1.64 1.56 2cx5A1 LEU 155 HB3 0.00 -0.03 -0.07 -0.04 1.64 1.50 2cx5A1 LEU 155 HG 0.10 0.02 -0.50 -0.04 1.64 1.22 2cx5A1 LEU 155 HD13 0.26 0.00 -0.26 -0.04 0.93 0.88 2cx5A1 LEU 155 HD23 0.07 0.06 -0.25 -0.04 0.89 0.73 2cx5A1 LYS 156 H -0.00 -0.06 0.12 -0.55 8.42 7.93 2cx5A1 LYS 156 HA -0.02 0.25 0.51 -0.75 4.32 4.31 2cx5A1 LYS 156 HB2 0.00 0.11 0.14 -0.04 1.87 2.08 2cx5A1 LYS 156 HB3 0.01 -0.12 0.12 -0.04 1.79 1.75 2cx5A1 LYS 156 HG2 0.00 -0.14 0.02 -0.04 1.46 1.30 2cx5A1 LYS 156 HG3 -0.01 0.08 -0.45 -0.04 1.46 1.04 2cx5A1 LYS 156 HD2 0.01 0.13 -0.02 -0.04 1.69 1.76 2cx5A1 LYS 156 HD3 0.02 -0.09 0.01 -0.04 1.68 1.58 2cx5A1 LYS 156 HE2 0.00 -0.06 -0.03 -0.04 2.99 2.86 2cx5A1 LYS 156 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.89 2cx5A1 GLU 157 H -0.02 0.32 0.28 -0.55 8.60 8.63 2cx5A1 GLU 157 HA -0.03 0.03 0.62 -0.75 4.29 4.16 2cx5A1 GLU 157 HB2 -0.01 -0.04 0.14 -0.04 2.09 2.13 2cx5A1 GLU 157 HB3 -0.02 0.05 0.02 -0.04 1.99 1.99 2cx5A1 GLU 157 HG2 -0.04 -0.08 0.02 -0.04 2.34 2.19 2cx5A1 GLU 157 HG3 -0.04 0.09 -0.31 -0.04 2.34 2.04 2cx5A1 GLY 158 H -0.02 0.28 0.05 -0.55 8.43 8.19 2cx5A1 GLY 158 HA2 -0.01 0.15 0.31 -0.51 4.01 3.95 2cx5A1 GLY 158 HA3 -0.01 0.09 0.10 -0.51 4.01 3.67