============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 12 0.900 -1.853 -0.477 -17.342 -99.200 -91.000 PHE 15 1.000 3.073 -0.100 -13.360 -99.200 -91.000 TRP 22 1.040 -1.424 2.164 -11.196 -99.200 -91.000 TRP6 22 1.020 -1.081 1.044 -9.105 -99.200 -91.000 TYR 25 0.840 6.062 11.986 -5.996 -99.200 -91.000 PHE 32 1.000 9.630 2.060 -20.172 -99.200 -91.000 TRP 49 1.040 4.899 10.311 3.130 -99.200 -91.000 TRP6 49 1.020 5.799 12.510 2.817 -99.200 -91.000 TYR 55 0.840 -5.084 3.824 -10.947 -99.200 -91.000 TYR 66 0.840 -12.710 -3.741 -3.256 -99.200 -91.000 PHE 70 1.000 2.448 -5.930 -3.847 -99.200 -91.000 TYR 91 0.840 -5.908 14.674 4.221 -99.200 -91.000 PHE 95 1.000 -4.807 -2.791 1.760 -99.200 -91.000 TYR 111 0.840 0.898 -6.911 0.795 -99.200 -91.000 PHE 113 1.000 -8.991 -3.106 1.436 -99.200 -91.000 PHE 119 1.000 -13.552 6.138 1.671 -99.200 -91.000 PHE 131 1.000 1.628 -0.263 -4.890 -99.200 -91.000 HIS 132 0.900 3.437 6.084 0.765 -99.200 -91.000 TYR 139 0.840 13.713 -1.926 0.302 -99.200 -91.000 PHE 141 1.000 8.159 -1.818 -5.295 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cx1A5 ALA 1 HA 0.04 -0.03 0.15 -0.75 4.34 3.75 1cx1A5 ALA 1 HB3 0.02 0.01 0.00 -0.04 1.41 1.40 1cx1A5 SER 2 H 0.01 0.21 -0.03 -0.55 8.46 8.10 1cx1A5 SER 2 HA -0.02 -0.28 0.44 -0.75 4.49 3.87 1cx1A5 SER 2 HB2 -0.00 -0.06 -0.31 -0.04 3.95 3.53 1cx1A5 SER 2 HB3 -0.02 0.16 0.29 -0.04 3.93 4.32 1cx1A5 LEU 3 H -0.01 0.12 0.20 -0.55 8.37 8.12 1cx1A5 LEU 3 HA -0.01 0.16 0.35 -0.75 4.35 4.09 1cx1A5 LEU 3 HB2 -0.00 0.13 -0.34 -0.04 1.64 1.38 1cx1A5 LEU 3 HB3 -0.00 -0.01 -0.06 -0.04 1.64 1.53 1cx1A5 LEU 3 HG -0.01 -0.05 0.17 -0.04 1.64 1.72 1cx1A5 LEU 3 HD13 -0.00 0.07 0.09 -0.04 0.93 1.05 1cx1A5 LEU 3 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1cx1A5 ASP 4 H -0.01 0.08 0.06 -0.55 8.40 7.99 1cx1A5 ASP 4 HA -0.01 0.09 0.32 -0.75 4.63 4.28 1cx1A5 ASP 4 HB2 -0.01 -0.08 0.22 -0.04 2.71 2.80 1cx1A5 ASP 4 HB3 -0.01 0.03 0.14 -0.04 2.70 2.82 1cx1A5 SER 5 H -0.00 0.03 0.10 -0.55 8.46 8.04 1cx1A5 SER 5 HA 0.00 0.02 0.30 -0.75 4.49 4.05 1cx1A5 SER 5 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 1cx1A5 SER 5 HB3 0.00 -0.05 -0.14 -0.04 3.93 3.70 1cx1A5 GLU 6 H 0.01 0.13 0.07 -0.55 8.60 8.27 1cx1A5 GLU 6 HA 0.01 0.14 0.94 -0.75 4.29 4.62 1cx1A5 GLU 6 HB2 0.03 0.08 0.06 -0.04 2.09 2.22 1cx1A5 GLU 6 HB3 0.02 0.00 -0.02 -0.04 1.99 1.95 1cx1A5 GLU 6 HG2 0.01 0.03 -0.42 -0.04 2.34 1.92 1cx1A5 GLU 6 HG3 0.01 -0.05 0.02 -0.04 2.34 2.27 1cx1A5 VAL 7 H 0.02 0.02 0.17 -0.55 8.24 7.89 1cx1A5 VAL 7 HA 0.04 0.12 0.34 -0.75 4.13 3.87 1cx1A5 VAL 7 HB 0.02 -0.10 0.15 -0.04 2.12 2.14 1cx1A5 VAL 7 HG13 0.08 -0.09 -0.13 -0.04 0.97 0.80 1cx1A5 VAL 7 HG23 0.05 0.01 -0.00 -0.04 0.95 0.97 1cx1A5 GLU 8 H 0.07 0.16 0.08 -0.55 8.60 8.37 1cx1A5 GLU 8 HA 0.12 0.46 1.00 -0.75 4.29 5.11 1cx1A5 GLU 8 HB2 0.07 -0.00 -0.05 -0.04 2.09 2.06 1cx1A5 GLU 8 HB3 0.09 -0.02 0.09 -0.04 1.99 2.11 1cx1A5 GLU 8 HG2 0.08 -0.04 -0.07 -0.04 2.34 2.27 1cx1A5 GLU 8 HG3 0.11 -0.01 -0.08 -0.04 2.34 2.32 1cx1A5 LEU 9 H 0.17 0.41 0.09 -0.55 8.37 8.49 1cx1A5 LEU 9 HA 0.13 0.04 0.46 -0.75 4.35 4.23 1cx1A5 LEU 9 HB2 0.20 -0.02 0.14 -0.04 1.64 1.92 1cx1A5 LEU 9 HB3 0.15 0.12 0.03 -0.04 1.64 1.90 1cx1A5 LEU 9 HG 0.23 -0.08 -0.07 -0.04 1.64 1.68 1cx1A5 LEU 9 HD13 0.18 -0.02 -0.07 -0.04 0.93 0.98 1cx1A5 LEU 9 HD23 0.13 0.00 0.01 -0.04 0.89 0.99 1cx1A5 LEU 10 H 0.20 0.05 -0.07 -0.55 8.37 8.01 1cx1A5 LEU 10 HA 0.22 0.26 0.94 -0.75 4.35 5.01 1cx1A5 LEU 10 HB2 0.39 0.11 0.04 -0.04 1.64 2.14 1cx1A5 LEU 10 HB3 0.33 -0.02 0.25 -0.04 1.64 2.16 1cx1A5 LEU 10 HG 0.43 0.05 0.00 -0.04 1.64 2.07 1cx1A5 LEU 10 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 1cx1A5 LEU 10 HD23 0.21 -0.02 -0.24 -0.04 0.89 0.80 1cx1A5 PRO 11 HA 0.11 0.03 0.28 -0.51 4.44 4.35 1cx1A5 PRO 11 HB2 0.11 -0.01 0.18 -0.04 2.28 2.51 1cx1A5 PRO 11 HB3 0.09 -0.00 0.15 -0.04 2.02 2.21 1cx1A5 PRO 11 HG2 0.09 -0.01 0.08 -0.04 2.03 2.15 1cx1A5 PRO 11 HG3 0.09 0.09 0.06 -0.04 2.03 2.22 1cx1A5 PRO 11 HD2 0.14 0.06 0.15 -0.04 3.68 3.98 1cx1A5 PRO 11 HD3 0.13 0.46 -0.16 -0.04 3.65 4.04 1cx1A5 HIS 12 H 0.19 1.31 0.17 -0.55 8.41 9.54 1cx1A5 HIS 12 HA 0.05 0.09 0.84 -0.75 4.63 4.85 1cx1A5 HIS 12 HB2 0.08 -0.00 -0.26 -0.04 3.26 3.04 1cx1A5 HIS 12 HB3 0.08 0.02 0.01 -0.04 3.20 3.27 1cx1A5 HIS 12 HD2 0.09 0.01 -0.04 -0.04 6.97 6.98 1cx1A5 HIS 12 HE1 0.03 -0.01 -0.06 -0.04 7.75 7.67 1cx1A5 THR 13 H -0.36 0.15 -0.01 -0.55 8.28 7.52 1cx1A5 THR 13 HA -0.31 -0.01 0.56 -0.75 4.39 3.87 1cx1A5 THR 13 HB -0.07 0.41 -0.07 -0.04 4.32 4.55 1cx1A5 THR 13 HG23 -0.05 0.01 -0.10 -0.04 1.22 1.05 1cx1A5 SER 14 H -0.30 0.20 0.02 -0.55 8.46 7.83 1cx1A5 SER 14 HA -0.07 0.25 0.65 -0.75 4.49 4.57 1cx1A5 SER 14 HB2 -0.13 -0.06 0.00 -0.04 3.95 3.71 1cx1A5 SER 14 HB3 -0.03 -0.09 0.28 -0.04 3.93 4.05 1cx1A5 PHE 15 H 0.08 0.21 -0.04 -0.55 8.34 8.04 1cx1A5 PHE 15 HA -0.04 0.32 0.34 -0.75 4.62 4.49 1cx1A5 PHE 15 HB2 -0.11 -0.07 -0.31 -0.04 3.15 2.62 1cx1A5 PHE 15 HB3 -0.05 -0.01 0.09 -0.04 3.06 3.05 1cx1A5 PHE 15 HD2 -0.17 -0.15 -0.13 -0.04 7.28 6.79 1cx1A5 PHE 15 HE2 -0.26 -0.08 -0.07 -0.04 7.38 6.93 1cx1A5 PHE 15 HZ -0.79 -0.08 -0.09 -0.04 7.32 6.31 1cx1A5 ALA 16 H 0.07 0.18 -1.42 -0.55 8.40 6.69 1cx1A5 ALA 16 HA 0.08 0.01 0.23 -0.75 4.34 3.91 1cx1A5 ALA 16 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38 1cx1A5 GLU 17 H 0.03 0.14 0.05 -0.55 8.60 8.27 1cx1A5 GLU 17 HA -0.19 0.29 0.90 -0.75 4.29 4.54 1cx1A5 GLU 17 HB2 -0.02 -0.06 0.20 -0.04 2.09 2.17 1cx1A5 GLU 17 HB3 -0.07 -0.03 0.05 -0.04 1.99 1.91 1cx1A5 GLU 17 HG2 -0.06 0.03 -0.13 -0.04 2.34 2.14 1cx1A5 GLU 17 HG3 -0.05 -0.06 0.02 -0.04 2.34 2.20 1cx1A5 SER 18 H 0.03 0.06 0.14 -0.55 8.46 8.14 1cx1A5 SER 18 HA 0.10 0.13 0.64 -0.75 4.49 4.61 1cx1A5 SER 18 HB2 0.10 -0.01 0.08 -0.04 3.95 4.09 1cx1A5 SER 18 HB3 0.07 -0.05 -0.06 -0.04 3.93 3.85 1cx1A5 LEU 19 H 0.07 0.11 0.10 -0.55 8.37 8.11 1cx1A5 LEU 19 HA -0.39 0.08 0.30 -0.75 4.35 3.59 1cx1A5 LEU 19 HB2 -0.08 -0.06 0.16 -0.04 1.64 1.62 1cx1A5 LEU 19 HB3 -0.22 0.12 -0.05 -0.04 1.64 1.45 1cx1A5 LEU 19 HG -0.24 0.01 -0.03 -0.04 1.64 1.34 1cx1A5 LEU 19 HD13 -0.15 0.01 -0.03 -0.04 0.93 0.71 1cx1A5 LEU 19 HD23 -0.36 0.00 -0.10 -0.04 0.89 0.39 1cx1A5 GLY 20 H -0.07 0.04 -0.04 -0.55 8.43 7.81 1cx1A5 GLY 20 HA2 -0.22 0.01 0.21 -0.51 4.01 3.50 1cx1A5 GLY 20 HA3 0.09 0.19 0.80 -0.51 4.01 4.59 1cx1A5 PRO 21 HA 0.05 0.09 0.41 -0.51 4.44 4.49 1cx1A5 PRO 21 HB2 0.24 0.03 0.07 -0.04 2.28 2.57 1cx1A5 PRO 21 HB3 0.04 0.00 0.10 -0.04 2.02 2.12 1cx1A5 PRO 21 HG2 -0.08 0.05 -0.06 -0.04 2.03 1.90 1cx1A5 PRO 21 HG3 -0.05 0.04 0.01 -0.04 2.03 1.99 1cx1A5 PRO 21 HD2 -0.12 0.11 0.13 -0.04 3.68 3.77 1cx1A5 PRO 21 HD3 -0.49 0.10 0.12 -0.04 3.65 3.33 1cx1A5 TRP 22 H 0.39 -0.06 -0.87 -0.55 7.97 6.88 1cx1A5 TRP 22 HA 0.18 0.05 0.56 -0.75 4.62 4.66 1cx1A5 TRP 22 HB2 0.18 -0.01 -0.10 -0.04 3.23 3.26 1cx1A5 TRP 22 HB3 0.09 -0.01 0.19 -0.04 3.23 3.46 1cx1A5 TRP 22 HD1 -0.38 -0.15 -0.18 -0.04 7.22 6.46 1cx1A5 TRP 22 HE1 -0.62 0.03 -0.09 -0.04 10.20 9.48 1cx1A5 TRP 22 HE3 -0.23 -0.03 -0.08 -0.04 7.59 7.21 1cx1A5 TRP 22 HZ2 0.06 0.04 -0.11 -0.04 7.44 7.38 1cx1A5 TRP 22 HZ3 -1.56 -0.06 -0.16 -0.04 7.13 5.32 1cx1A5 TRP 22 HH2 0.19 -0.02 -0.13 -0.04 7.19 7.19 1cx1A5 SER 23 H 0.25 0.61 0.35 -0.55 8.46 9.12 1cx1A5 SER 23 HA 0.06 0.20 0.87 -0.75 4.49 4.86 1cx1A5 SER 23 HB2 -0.03 -0.08 -0.10 -0.04 3.95 3.69 1cx1A5 SER 23 HB3 -0.10 0.01 -0.15 -0.04 3.93 3.65 1cx1A5 LEU 24 H 0.05 0.24 0.11 -0.55 8.37 8.22 1cx1A5 LEU 24 HA 0.20 0.30 0.94 -0.75 4.35 5.03 1cx1A5 LEU 24 HB2 0.12 0.01 -0.04 -0.04 1.64 1.69 1cx1A5 LEU 24 HB3 0.14 0.00 -0.16 -0.04 1.64 1.59 1cx1A5 LEU 24 HG 0.04 -0.06 0.04 -0.04 1.64 1.62 1cx1A5 LEU 24 HD13 0.03 0.01 -0.07 -0.04 0.93 0.86 1cx1A5 LEU 24 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.69 1cx1A5 TYR 25 H 0.39 0.51 0.27 -0.55 8.29 8.91 1cx1A5 TYR 25 HA 0.03 0.06 0.37 -0.75 4.56 4.27 1cx1A5 TYR 25 HB2 0.02 -0.05 0.14 -0.04 3.06 3.13 1cx1A5 TYR 25 HB3 0.02 0.14 -0.36 -0.04 2.98 2.74 1cx1A5 TYR 25 HD2 0.03 -0.02 -0.04 -0.04 7.15 7.08 1cx1A5 TYR 25 HE2 0.03 0.01 -0.14 -0.04 6.85 6.70 1cx1A5 GLY 26 H -0.13 0.17 0.09 -0.55 8.43 8.01 1cx1A5 GLY 26 HA2 -0.35 -0.05 0.45 -0.51 4.01 3.55 1cx1A5 GLY 26 HA3 -0.43 0.22 0.72 -0.51 4.01 4.01 1cx1A5 THR 27 H -0.02 -0.02 -0.62 -0.55 8.28 7.07 1cx1A5 THR 27 HA -0.02 0.27 0.82 -0.75 4.39 4.70 1cx1A5 THR 27 HB 0.02 0.07 -0.09 -0.04 4.32 4.29 1cx1A5 THR 27 HG23 0.06 -0.00 -0.14 -0.04 1.22 1.10 1cx1A5 SER 28 H 0.03 0.13 0.07 -0.55 8.46 8.15 1cx1A5 SER 28 HA 0.01 0.12 0.71 -0.75 4.49 4.57 1cx1A5 SER 28 HB2 0.01 0.06 0.05 -0.04 3.95 4.03 1cx1A5 SER 28 HB3 0.02 0.11 0.13 -0.04 3.93 4.15 1cx1A5 GLU 29 H 0.01 0.09 0.13 -0.55 8.60 8.28 1cx1A5 GLU 29 HA 0.00 0.03 0.32 -0.75 4.29 3.88 1cx1A5 GLU 29 HB2 -0.01 -0.05 0.18 -0.04 2.09 2.17 1cx1A5 GLU 29 HB3 -0.03 0.07 0.08 -0.04 1.99 2.07 1cx1A5 GLU 29 HG2 0.01 0.01 0.11 -0.04 2.34 2.43 1cx1A5 GLU 29 HG3 0.00 -0.04 0.13 -0.04 2.34 2.39 1cx1A5 PRO 30 HA -0.01 0.23 0.45 -0.51 4.44 4.60 1cx1A5 PRO 30 HB2 -0.11 -0.03 -0.09 -0.04 2.28 2.00 1cx1A5 PRO 30 HB3 0.01 0.00 -0.05 -0.04 2.02 1.94 1cx1A5 PRO 30 HG2 0.02 -0.02 -0.04 -0.04 2.03 1.95 1cx1A5 PRO 30 HG3 0.07 0.00 -0.03 -0.04 2.03 2.03 1cx1A5 PRO 30 HD2 -0.01 0.03 0.11 -0.04 3.68 3.77 1cx1A5 PRO 30 HD3 0.03 0.16 -0.03 -0.04 3.65 3.78 1cx1A5 VAL 31 H -0.06 0.25 0.28 -0.55 8.24 8.16 1cx1A5 VAL 31 HA -0.38 0.13 0.81 -0.75 4.13 3.94 1cx1A5 VAL 31 HB 0.00 -0.08 0.14 -0.04 2.12 2.14 1cx1A5 VAL 31 HG13 0.10 -0.00 -0.17 -0.04 0.97 0.86 1cx1A5 VAL 31 HG23 -0.04 0.05 -0.19 -0.04 0.95 0.72 1cx1A5 PHE 32 H -1.00 0.15 0.04 -0.55 8.34 6.98 1cx1A5 PHE 32 HA 0.00 0.14 0.40 -0.75 4.62 4.41 1cx1A5 PHE 32 HB2 -0.01 0.39 0.03 -0.04 3.15 3.52 1cx1A5 PHE 32 HB3 -0.03 0.00 -0.23 -0.04 3.06 2.76 1cx1A5 PHE 32 HD2 -0.03 0.00 -0.11 -0.04 7.28 7.10 1cx1A5 PHE 32 HE2 -0.02 -0.10 0.05 -0.04 7.38 7.26 1cx1A5 PHE 32 HZ -0.02 -0.07 0.03 -0.04 7.32 7.23 1cx1A5 ALA 33 H 0.12 0.48 0.39 -0.55 8.40 8.85 1cx1A5 ALA 33 HA 0.10 0.01 0.28 -0.75 4.34 3.98 1cx1A5 ALA 33 HB3 0.04 -0.02 0.19 -0.04 1.41 1.58 1cx1A5 ASP 34 H 0.03 0.04 0.12 -0.55 8.40 8.04 1cx1A5 ASP 34 HA -0.00 0.06 0.40 -0.75 4.63 4.33 1cx1A5 ASP 34 HB2 0.00 -0.02 0.17 -0.04 2.71 2.82 1cx1A5 ASP 34 HB3 0.00 -0.11 0.12 -0.04 2.70 2.67 1cx1A5 GLY 35 H 0.01 0.01 -0.15 -0.55 8.43 7.76 1cx1A5 GLY 35 HA2 0.01 0.28 0.68 -0.51 4.01 4.47 1cx1A5 GLY 35 HA3 -0.00 -0.07 0.30 -0.51 4.01 3.73 1cx1A5 ARG 36 H 0.06 0.32 -0.25 -0.55 8.46 8.04 1cx1A5 ARG 36 HA 0.05 0.10 0.39 -0.75 4.34 4.12 1cx1A5 ARG 36 HB2 -0.01 0.02 -0.28 -0.04 1.90 1.58 1cx1A5 ARG 36 HB3 -0.02 0.04 -0.06 -0.04 1.80 1.73 1cx1A5 ARG 36 HG2 -0.00 0.05 -0.68 -0.04 1.67 0.99 1cx1A5 ARG 36 HG3 0.02 -0.14 -0.21 -0.04 1.67 1.30 1cx1A5 ARG 36 HD2 -0.01 -0.07 -0.11 -0.04 3.22 2.99 1cx1A5 ARG 36 HD3 -0.02 0.04 -0.19 -0.04 3.22 3.01 1cx1A5 MET 37 H 0.08 0.64 0.28 -0.55 8.47 8.93 1cx1A5 MET 37 HA 0.05 0.35 0.94 -0.75 4.52 5.10 1cx1A5 MET 37 HB2 0.07 0.15 -0.07 -0.04 2.15 2.25 1cx1A5 MET 37 HB3 0.19 -0.04 0.12 -0.04 2.03 2.26 1cx1A5 MET 37 HG2 0.02 0.04 -0.25 -0.04 2.63 2.39 1cx1A5 MET 37 HG3 -0.13 -0.08 -0.33 -0.04 2.56 1.98 1cx1A5 MET 37 HE3 0.23 -0.01 -0.15 -0.04 2.10 2.12 1cx1A5 CYS 38 H 0.02 0.32 0.33 -0.55 8.50 8.63 1cx1A5 CYS 38 HA 0.01 0.37 1.25 -0.75 4.58 5.46 1cx1A5 CYS 38 HB2 0.00 -0.05 -0.05 -0.04 2.97 2.83 1cx1A5 CYS 38 HB3 0.02 -0.03 -0.06 -0.04 2.97 2.86 1cx1A5 VAL 39 H 0.12 0.47 0.34 -0.55 8.24 8.62 1cx1A5 VAL 39 HA 0.06 0.22 0.91 -0.75 4.13 4.57 1cx1A5 VAL 39 HB 0.11 -0.04 -0.07 -0.04 2.12 2.07 1cx1A5 VAL 39 HG13 0.11 0.04 -0.13 -0.04 0.97 0.96 1cx1A5 VAL 39 HG23 0.26 0.01 0.07 -0.04 0.95 1.25 1cx1A5 ASP 40 H 0.05 0.17 0.10 -0.55 8.40 8.17 1cx1A5 ASP 40 HA 0.06 0.07 0.57 -0.75 4.63 4.58 1cx1A5 ASP 40 HB2 0.03 -0.06 0.21 -0.04 2.71 2.86 1cx1A5 ASP 40 HB3 0.03 0.04 0.07 -0.04 2.70 2.81 1cx1A5 LEU 41 H 0.11 0.31 0.36 -0.55 8.37 8.60 1cx1A5 LEU 41 HA 0.05 0.09 0.80 -0.75 4.35 4.53 1cx1A5 LEU 41 HB2 0.22 -0.01 -0.12 -0.04 1.64 1.69 1cx1A5 LEU 41 HB3 0.11 -0.23 0.16 -0.04 1.64 1.63 1cx1A5 LEU 41 HG 0.12 0.09 -0.09 -0.04 1.64 1.72 1cx1A5 LEU 41 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 1cx1A5 LEU 41 HD23 0.10 0.08 -0.58 -0.04 0.89 0.44 1cx1A5 PRO 42 HA 0.05 0.09 0.33 -0.51 4.44 4.40 1cx1A5 PRO 42 HB2 0.01 -0.03 0.13 -0.04 2.28 2.35 1cx1A5 PRO 42 HB3 0.02 -0.00 0.06 -0.04 2.02 2.06 1cx1A5 PRO 42 HG2 0.00 0.06 0.05 -0.04 2.03 2.11 1cx1A5 PRO 42 HG3 0.02 -0.01 0.01 -0.04 2.03 2.01 1cx1A5 PRO 42 HD2 0.02 0.29 -0.23 -0.04 3.68 3.73 1cx1A5 PRO 42 HD3 0.04 -0.08 -0.41 -0.04 3.65 3.15 1cx1A5 GLY 43 H -0.01 0.20 0.06 -0.55 8.43 8.13 1cx1A5 GLY 43 HA2 -0.04 0.17 0.51 -0.51 4.01 4.14 1cx1A5 GLY 43 HA3 -0.03 0.02 0.20 -0.51 4.01 3.69 1cx1A5 GLY 44 H -0.06 0.08 0.05 -0.55 8.43 7.96 1cx1A5 GLY 44 HA2 -0.05 0.01 0.25 -0.51 4.01 3.71 1cx1A5 GLY 44 HA3 -0.04 0.21 0.86 -0.51 4.01 4.53 1cx1A5 GLN 45 H -0.08 -0.03 -0.04 -0.55 8.47 7.76 1cx1A5 GLN 45 HA -0.11 0.22 0.67 -0.75 4.36 4.39 1cx1A5 GLN 45 HB2 -0.12 -0.17 -0.33 -0.04 2.15 1.49 1cx1A5 GLN 45 HB3 -0.16 0.19 -0.37 -0.04 2.02 1.63 1cx1A5 GLN 45 HG2 -0.08 0.06 -0.45 -0.04 2.40 1.89 1cx1A5 GLN 45 HG3 -0.10 -0.18 -0.45 -0.04 2.39 1.62 1cx1A5 GLN 45 HE21 -0.14 0.81 0.15 -0.04 6.97 7.74 1cx1A5 GLN 45 HE22 -0.13 -0.29 -0.07 -0.04 7.69 7.15 1cx1A5 GLY 46 H -0.18 0.14 0.09 -0.55 8.43 7.94 1cx1A5 GLY 46 HA2 -0.15 0.18 0.84 -0.51 4.01 4.37 1cx1A5 GLY 46 HA3 -0.17 0.00 0.33 -0.51 4.01 3.66 1cx1A5 ASN 47 H -0.42 0.08 0.16 -0.55 8.53 7.81 1cx1A5 ASN 47 HA -0.59 0.26 0.83 -0.75 4.76 4.50 1cx1A5 ASN 47 HB2 -2.94 -0.01 -0.01 -0.04 2.88 -0.12 1cx1A5 ASN 47 HB3 -1.02 0.05 0.03 -0.04 2.79 1.81 1cx1A5 ASN 47 HD21 -0.31 0.02 0.01 -0.04 7.03 6.70 1cx1A5 ASN 47 HD22 -0.05 0.07 0.02 -0.04 7.74 7.74 1cx1A5 PRO 48 HA -0.26 0.08 0.29 -0.51 4.44 4.04 1cx1A5 PRO 48 HB2 -0.18 0.05 -0.06 -0.04 2.28 2.05 1cx1A5 PRO 48 HB3 -0.10 0.05 0.08 -0.04 2.02 2.01 1cx1A5 PRO 48 HG2 -0.16 0.05 0.06 -0.04 2.03 1.93 1cx1A5 PRO 48 HG3 -0.18 0.04 0.08 -0.04 2.03 1.94 1cx1A5 PRO 48 HD2 -0.70 0.08 0.20 -0.04 3.68 3.22 1cx1A5 PRO 48 HD3 -0.37 0.22 0.23 -0.04 3.65 3.69 1cx1A5 TRP 49 H -1.58 -0.03 -0.91 -0.55 7.97 4.90 1cx1A5 TRP 49 HA -0.40 0.21 0.86 -0.75 4.62 4.55 1cx1A5 TRP 49 HB2 -0.51 0.02 0.09 -0.04 3.23 2.80 1cx1A5 TRP 49 HB3 -1.73 0.06 -0.08 -0.04 3.23 1.43 1cx1A5 TRP 49 HD1 -0.10 0.06 -0.16 -0.04 7.22 6.98 1cx1A5 TRP 49 HE1 -0.06 0.02 -0.06 -0.04 10.20 10.05 1cx1A5 TRP 49 HE3 -0.13 0.05 -0.34 -0.04 7.59 7.13 1cx1A5 TRP 49 HZ2 -0.06 0.01 -0.04 -0.04 7.44 7.30 1cx1A5 TRP 49 HZ3 -0.07 0.01 -0.07 -0.04 7.13 6.96 1cx1A5 TRP 49 HH2 -0.06 0.00 -0.04 -0.04 7.19 7.05 1cx1A5 ASP 50 H -0.26 0.57 -0.07 -0.55 8.40 8.10 1cx1A5 ASP 50 HA 0.00 0.07 0.55 -0.75 4.63 4.49 1cx1A5 ASP 50 HB2 -0.21 0.12 0.15 -0.04 2.71 2.74 1cx1A5 ASP 50 HB3 -0.13 0.10 0.16 -0.04 2.70 2.79 1cx1A5 ALA 51 H -0.03 0.05 -0.63 -0.55 8.40 7.25 1cx1A5 ALA 51 HA -0.07 0.18 0.52 -0.75 4.34 4.22 1cx1A5 ALA 51 HB3 -0.02 0.01 -0.37 -0.04 1.41 0.98 1cx1A5 GLY 52 H 0.13 0.43 0.25 -0.55 8.43 8.69 1cx1A5 GLY 52 HA2 0.11 -0.04 0.37 -0.51 4.01 3.94 1cx1A5 GLY 52 HA3 0.21 0.31 0.60 -0.51 4.01 4.62 1cx1A5 LEU 53 H 0.18 0.18 0.28 -0.55 8.37 8.46 1cx1A5 LEU 53 HA 0.19 0.36 1.13 -0.75 4.35 5.27 1cx1A5 LEU 53 HB2 -0.05 -0.10 0.06 -0.04 1.64 1.50 1cx1A5 LEU 53 HB3 0.31 0.05 0.19 -0.04 1.64 2.15 1cx1A5 LEU 53 HG 0.27 -0.04 0.04 -0.04 1.64 1.87 1cx1A5 LEU 53 HD13 0.36 0.00 -0.05 -0.04 0.93 1.19 1cx1A5 LEU 53 HD23 0.25 -0.00 -0.26 -0.04 0.89 0.83 1cx1A5 VAL 54 H 0.20 0.31 0.40 -0.55 8.24 8.60 1cx1A5 VAL 54 HA -0.17 0.21 0.58 -0.75 4.13 3.99 1cx1A5 VAL 54 HB -0.11 -0.05 -0.08 -0.04 2.12 1.84 1cx1A5 VAL 54 HG13 -0.06 0.00 0.18 -0.04 0.97 1.05 1cx1A5 VAL 54 HG23 0.00 0.10 -0.50 -0.04 0.95 0.51 1cx1A5 TYR 55 H -0.32 0.43 0.21 -0.55 8.29 8.05 1cx1A5 TYR 55 HA -0.45 0.09 0.39 -0.75 4.56 3.84 1cx1A5 TYR 55 HB2 -2.15 0.15 0.02 -0.04 3.06 1.04 1cx1A5 TYR 55 HB3 -1.97 -0.06 -0.20 -0.04 2.98 0.70 1cx1A5 TYR 55 HD2 -0.52 0.09 -0.16 -0.04 7.15 6.52 1cx1A5 TYR 55 HE2 -0.01 0.09 -0.10 -0.04 6.85 6.79 1cx1A5 ASN 56 H -0.79 0.23 -0.03 -0.55 8.53 7.40 1cx1A5 ASN 56 HA -0.48 0.16 0.51 -0.75 4.76 4.19 1cx1A5 ASN 56 HB2 -0.32 -0.08 0.09 -0.04 2.88 2.53 1cx1A5 ASN 56 HB3 -0.28 0.00 0.03 -0.04 2.79 2.49 1cx1A5 ASN 56 HD21 -0.17 -0.09 -0.09 -0.04 7.03 6.64 1cx1A5 ASN 56 HD22 -0.18 -0.12 -0.13 -0.04 7.74 7.27 1cx1A5 GLY 57 H -0.67 0.18 -0.35 -0.55 8.43 7.05 1cx1A5 GLY 57 HA2 -0.24 0.13 0.49 -0.51 4.01 3.88 1cx1A5 GLY 57 HA3 -0.38 0.03 0.28 -0.51 4.01 3.43 1cx1A5 VAL 58 H -0.14 0.09 -0.06 -0.55 8.24 7.58 1cx1A5 VAL 58 HA 0.02 0.10 0.51 -0.75 4.13 4.00 1cx1A5 VAL 58 HB 0.07 0.12 -0.08 -0.04 2.12 2.19 1cx1A5 VAL 58 HG13 -0.08 -0.04 -0.04 -0.04 0.97 0.78 1cx1A5 VAL 58 HG23 -0.08 0.01 -0.02 -0.04 0.95 0.82 1cx1A5 PRO 59 HA 0.04 0.14 0.22 -0.51 4.44 4.33 1cx1A5 PRO 59 HB2 0.08 -0.01 -0.10 -0.04 2.28 2.20 1cx1A5 PRO 59 HB3 0.06 0.10 0.03 -0.04 2.02 2.17 1cx1A5 PRO 59 HG2 0.06 0.05 0.02 -0.04 2.03 2.12 1cx1A5 PRO 59 HG3 0.03 -0.00 0.05 -0.04 2.03 2.07 1cx1A5 PRO 59 HD2 0.05 0.12 0.09 -0.04 3.68 3.90 1cx1A5 PRO 59 HD3 0.01 0.10 0.02 -0.04 3.65 3.73 1cx1A5 VAL 60 H 0.11 0.44 0.23 -0.55 8.24 8.47 1cx1A5 VAL 60 HA 0.06 0.15 0.83 -0.75 4.13 4.42 1cx1A5 VAL 60 HB 0.25 -0.16 0.27 -0.04 2.12 2.44 1cx1A5 VAL 60 HG13 0.20 -0.06 -0.03 -0.04 0.97 1.05 1cx1A5 VAL 60 HG23 0.25 0.09 -0.19 -0.04 0.95 1.06 1cx1A5 GLY 61 H 0.30 0.19 -0.05 -0.55 8.43 8.33 1cx1A5 GLY 61 HA2 0.04 0.20 0.88 -0.51 4.01 4.62 1cx1A5 GLY 61 HA3 0.09 0.05 0.26 -0.51 4.01 3.91 1cx1A5 GLU 62 H -0.03 0.16 -0.48 -0.55 8.60 7.71 1cx1A5 GLU 62 HA 0.01 -0.18 -0.31 -0.75 4.29 3.05 1cx1A5 GLU 62 HB2 -0.09 -0.19 -0.57 -0.04 2.09 1.20 1cx1A5 GLU 62 HB3 -0.06 -0.00 -0.11 -0.04 1.99 1.78 1cx1A5 GLU 62 HG2 -0.03 0.01 -0.37 -0.04 2.34 1.91 1cx1A5 GLU 62 HG3 -0.01 0.14 -0.30 -0.04 2.34 2.12 1cx1A5 GLY 63 H 0.00 0.42 0.08 -0.55 8.43 8.39 1cx1A5 GLY 63 HA2 -0.02 -0.03 0.35 -0.51 4.01 3.81 1cx1A5 GLY 63 HA3 -0.02 0.15 0.84 -0.51 4.01 4.47 1cx1A5 GLU 64 H -0.02 0.50 0.04 -0.55 8.60 8.57 1cx1A5 GLU 64 HA -0.10 0.18 0.83 -0.75 4.29 4.46 1cx1A5 GLU 64 HB2 -0.10 0.02 0.07 -0.04 2.09 2.04 1cx1A5 GLU 64 HB3 -0.26 0.07 0.05 -0.04 1.99 1.81 1cx1A5 GLU 64 HG2 -0.12 0.01 0.04 -0.04 2.34 2.23 1cx1A5 GLU 64 HG3 -0.07 0.03 -0.12 -0.04 2.34 2.13 1cx1A5 SER 65 H -0.22 0.23 0.25 -0.55 8.46 8.18 1cx1A5 SER 65 HA -0.35 -0.02 1.21 -0.75 4.49 4.58 1cx1A5 SER 65 HB2 -0.16 -0.04 0.19 -0.04 3.95 3.89 1cx1A5 SER 65 HB3 -0.20 0.09 0.18 -0.04 3.93 3.96 1cx1A5 TYR 66 H -0.83 0.10 0.25 -0.55 8.29 7.25 1cx1A5 TYR 66 HA -0.12 0.20 1.04 -0.75 4.56 4.93 1cx1A5 TYR 66 HB2 -0.73 -0.09 0.08 -0.04 3.06 2.28 1cx1A5 TYR 66 HB3 0.14 0.07 0.18 -0.04 2.98 3.32 1cx1A5 TYR 66 HD2 -0.11 0.00 -0.15 -0.04 7.15 6.85 1cx1A5 TYR 66 HE2 0.04 -0.16 -0.13 -0.04 6.85 6.56 1cx1A5 VAL 67 H 0.32 0.50 0.43 -0.55 8.24 8.94 1cx1A5 VAL 67 HA 0.27 0.17 0.68 -0.75 4.13 4.49 1cx1A5 VAL 67 HB 0.11 -0.08 -0.14 -0.04 2.12 1.96 1cx1A5 VAL 67 HG13 0.09 -0.04 -0.14 -0.04 0.97 0.83 1cx1A5 VAL 67 HG23 0.02 0.05 -0.42 -0.04 0.95 0.56 1cx1A5 LEU 68 H 0.23 0.17 0.08 -0.55 8.37 8.30 1cx1A5 LEU 68 HA 0.22 0.26 0.99 -0.75 4.35 5.07 1cx1A5 LEU 68 HB2 0.41 0.04 -0.10 -0.04 1.64 1.95 1cx1A5 LEU 68 HB3 0.28 -0.08 0.24 -0.04 1.64 2.05 1cx1A5 LEU 68 HG 0.35 -0.05 -0.11 -0.04 1.64 1.79 1cx1A5 LEU 68 HD13 0.42 0.05 0.03 -0.04 0.93 1.39 1cx1A5 LEU 68 HD23 0.33 -0.02 -0.04 -0.04 0.89 1.13 1cx1A5 SER 69 H 0.06 0.34 0.12 -0.55 8.46 8.43 1cx1A5 SER 69 HA -0.34 0.55 1.04 -0.75 4.49 4.98 1cx1A5 SER 69 HB2 -0.12 0.03 -0.04 -0.04 3.95 3.77 1cx1A5 SER 69 HB3 -0.04 -0.03 0.08 -0.04 3.93 3.90 1cx1A5 PHE 70 H -0.93 0.42 0.17 -0.55 8.34 7.45 1cx1A5 PHE 70 HA -0.11 0.03 0.79 -0.75 4.62 4.57 1cx1A5 PHE 70 HB2 -0.07 0.09 0.04 -0.04 3.15 3.17 1cx1A5 PHE 70 HB3 -0.02 -0.01 0.08 -0.04 3.06 3.06 1cx1A5 PHE 70 HD2 -0.17 -0.02 -0.12 -0.04 7.28 6.93 1cx1A5 PHE 70 HE2 -0.46 0.03 -0.01 -0.04 7.38 6.90 1cx1A5 PHE 70 HZ -0.32 0.02 -0.04 -0.04 7.32 6.95 1cx1A5 THR 71 H -0.03 0.23 0.07 -0.55 8.28 8.00 1cx1A5 THR 71 HA -0.08 0.14 0.53 -0.75 4.39 4.23 1cx1A5 THR 71 HB -0.07 0.07 0.10 -0.04 4.32 4.37 1cx1A5 THR 71 HG23 -0.08 0.03 -0.10 -0.04 1.22 1.03 1cx1A5 ALA 72 H 0.07 0.50 0.33 -0.55 8.40 8.75 1cx1A5 ALA 72 HA -0.24 0.44 1.08 -0.75 4.34 4.87 1cx1A5 ALA 72 HB3 0.09 -0.03 -0.09 -0.04 1.41 1.34 1cx1A5 SER 73 H -0.30 0.21 0.15 -0.55 8.46 7.98 1cx1A5 SER 73 HA -0.02 0.10 0.76 -0.75 4.49 4.58 1cx1A5 SER 73 HB2 -0.06 0.03 -0.38 -0.04 3.95 3.50 1cx1A5 SER 73 HB3 -0.06 -0.05 -0.48 -0.04 3.93 3.31 1cx1A5 ALA 74 H -0.02 0.08 0.16 -0.55 8.40 8.07 1cx1A5 ALA 74 HA -0.20 0.20 0.87 -0.75 4.34 4.45 1cx1A5 ALA 74 HB3 -0.36 -0.03 0.07 -0.04 1.41 1.04 1cx1A5 THR 75 H -0.24 0.33 0.31 -0.55 8.28 8.13 1cx1A5 THR 75 HA -0.06 0.07 0.96 -0.75 4.39 4.61 1cx1A5 THR 75 HB -0.01 -0.05 -0.02 -0.04 4.32 4.21 1cx1A5 THR 75 HG23 -0.03 -0.02 -0.17 -0.04 1.22 0.95 1cx1A5 PRO 76 HA 0.01 0.03 0.30 -0.51 4.44 4.26 1cx1A5 PRO 76 HB2 0.08 0.13 0.18 -0.04 2.28 2.63 1cx1A5 PRO 76 HB3 0.04 -0.03 0.17 -0.04 2.02 2.16 1cx1A5 PRO 76 HG2 0.09 0.07 0.11 -0.04 2.03 2.26 1cx1A5 PRO 76 HG3 0.05 -0.03 0.09 -0.04 2.03 2.11 1cx1A5 PRO 76 HD2 0.22 0.17 0.15 -0.04 3.68 4.18 1cx1A5 PRO 76 HD3 0.11 0.12 0.39 -0.04 3.65 4.22 1cx1A5 ASP 77 H 0.05 0.05 0.12 -0.55 8.40 8.07 1cx1A5 ASP 77 HA -0.01 0.38 0.76 -0.75 4.63 5.00 1cx1A5 ASP 77 HB2 0.04 -0.05 0.02 -0.04 2.71 2.68 1cx1A5 ASP 77 HB3 0.03 0.14 0.21 -0.04 2.70 3.03 1cx1A5 MET 78 H 0.08 0.42 0.29 -0.55 8.47 8.72 1cx1A5 MET 78 HA 0.10 -0.02 0.34 -0.75 4.52 4.18 1cx1A5 MET 78 HB2 0.37 0.02 -0.68 -0.04 2.15 1.82 1cx1A5 MET 78 HB3 0.26 0.05 -0.13 -0.04 2.03 2.17 1cx1A5 MET 78 HG2 0.08 -0.10 0.17 -0.04 2.63 2.73 1cx1A5 MET 78 HG3 0.10 0.15 0.27 -0.04 2.56 3.04 1cx1A5 MET 78 HE3 0.07 0.04 -0.03 -0.04 2.10 2.13 1cx1A5 PRO 79 HA 0.09 0.01 0.46 -0.51 4.44 4.48 1cx1A5 PRO 79 HB2 0.03 0.14 -0.01 -0.04 2.28 2.40 1cx1A5 PRO 79 HB3 0.04 -0.03 0.04 -0.04 2.02 2.03 1cx1A5 PRO 79 HG2 0.03 0.04 0.10 -0.04 2.03 2.16 1cx1A5 PRO 79 HG3 0.03 0.01 0.08 -0.04 2.03 2.10 1cx1A5 PRO 79 HD2 0.07 0.15 0.19 -0.04 3.68 4.04 1cx1A5 PRO 79 HD3 0.06 0.09 0.20 -0.04 3.65 3.96 1cx1A5 VAL 80 H 0.09 0.37 0.14 -0.55 8.24 8.30 1cx1A5 VAL 80 HA 0.08 0.18 0.81 -0.75 4.13 4.44 1cx1A5 VAL 80 HB 0.07 0.02 0.09 -0.04 2.12 2.25 1cx1A5 VAL 80 HG13 0.22 0.03 -0.12 -0.04 0.97 1.05 1cx1A5 VAL 80 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.77 1cx1A5 ARG 81 H 0.02 0.39 0.17 -0.55 8.46 8.48 1cx1A5 ARG 81 HA -0.01 0.07 0.94 -0.75 4.34 4.59 1cx1A5 ARG 81 HB2 0.01 -0.01 -0.05 -0.04 1.90 1.82 1cx1A5 ARG 81 HB3 0.05 0.00 0.21 -0.04 1.80 2.02 1cx1A5 ARG 81 HG2 0.02 0.18 -0.11 -0.04 1.67 1.72 1cx1A5 ARG 81 HG3 0.02 -0.05 0.12 -0.04 1.67 1.72 1cx1A5 ARG 81 HD2 0.06 -0.05 -0.00 -0.04 3.22 3.18 1cx1A5 ARG 81 HD3 0.14 -0.02 -0.07 -0.04 3.22 3.23 1cx1A5 VAL 82 H -0.07 0.08 -0.02 -0.55 8.24 7.67 1cx1A5 VAL 82 HA -0.14 0.06 1.02 -0.75 4.13 4.31 1cx1A5 VAL 82 HB -0.24 0.03 -0.01 -0.04 2.12 1.86 1cx1A5 VAL 82 HG13 -0.38 0.00 -0.06 -0.04 0.97 0.50 1cx1A5 VAL 82 HG23 -0.02 -0.01 -0.06 -0.04 0.95 0.82 1cx1A5 LEU 83 H -0.20 0.38 0.33 -0.55 8.37 8.34 1cx1A5 LEU 83 HA -0.16 0.25 0.89 -0.75 4.35 4.58 1cx1A5 LEU 83 HB2 -0.06 -0.06 -0.01 -0.04 1.64 1.46 1cx1A5 LEU 83 HB3 -0.06 0.11 -0.15 -0.04 1.64 1.50 1cx1A5 LEU 83 HG -0.27 -0.03 0.07 -0.04 1.64 1.37 1cx1A5 LEU 83 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1cx1A5 LEU 83 HD23 -0.55 0.00 -0.11 -0.04 0.89 0.19 1cx1A5 VAL 84 H -0.07 0.25 0.09 -0.55 8.24 7.96 1cx1A5 VAL 84 HA -0.11 0.17 0.73 -0.75 4.13 4.17 1cx1A5 VAL 84 HB 0.04 -0.10 -0.02 -0.04 2.12 2.00 1cx1A5 VAL 84 HG13 -0.00 0.02 0.24 -0.04 0.97 1.18 1cx1A5 VAL 84 HG23 -0.73 0.05 -0.33 -0.04 0.95 -0.10 1cx1A5 GLY 85 H -0.08 0.78 0.37 -0.55 8.43 8.95 1cx1A5 GLY 85 HA2 -0.02 -0.06 0.34 -0.51 4.01 3.77 1cx1A5 GLY 85 HA3 -0.06 -0.02 0.77 -0.51 4.01 4.19 1cx1A5 GLU 86 H -0.44 0.05 0.03 -0.55 8.60 7.69 1cx1A5 GLU 86 HA -0.38 0.36 0.45 -0.75 4.29 3.97 1cx1A5 GLU 86 HB2 -0.66 0.05 0.13 -0.04 2.09 1.57 1cx1A5 GLU 86 HB3 -1.96 -0.04 0.00 -0.04 1.99 -0.04 1cx1A5 GLU 86 HG2 -1.25 0.08 0.03 -0.04 2.34 1.16 1cx1A5 GLU 86 HG3 -0.44 -0.04 -0.36 -0.04 2.34 1.46 1cx1A5 GLY 87 H -0.29 0.21 -0.08 -0.55 8.43 7.73 1cx1A5 GLY 87 HA2 -0.04 -0.02 0.28 -0.51 4.01 3.72 1cx1A5 GLY 87 HA3 -0.09 0.12 0.30 -0.51 4.01 3.83 1cx1A5 GLY 88 H -0.22 -0.04 -0.05 -0.55 8.43 7.58 1cx1A5 GLY 88 HA2 -0.16 0.30 0.82 -0.51 4.01 4.46 1cx1A5 GLY 88 HA3 -0.15 -0.07 0.35 -0.51 4.01 3.63 1cx1A5 GLY 89 H -0.16 0.09 0.11 -0.55 8.43 7.92 1cx1A5 GLY 89 HA2 -0.21 0.15 0.36 -0.51 4.01 3.79 1cx1A5 GLY 89 HA3 -0.14 -0.02 0.42 -0.51 4.01 3.77 1cx1A5 ALA 90 H -0.12 0.13 0.07 -0.55 8.40 7.94 1cx1A5 ALA 90 HA -0.10 0.15 0.32 -0.75 4.34 3.95 1cx1A5 ALA 90 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1cx1A5 TYR 91 H -0.73 0.89 -1.26 -0.55 8.29 6.64 1cx1A5 TYR 91 HA -0.09 -0.16 0.01 -0.75 4.56 3.57 1cx1A5 TYR 91 HB2 -0.04 0.05 -0.01 -0.04 3.06 3.02 1cx1A5 TYR 91 HB3 -0.08 0.02 -0.02 -0.04 2.98 2.86 1cx1A5 TYR 91 HD2 -0.06 -0.02 -0.33 -0.04 7.15 6.70 1cx1A5 TYR 91 HE2 -0.05 -0.05 -0.05 -0.04 6.85 6.66 1cx1A5 ARG 92 H -0.01 -0.11 -0.54 -0.55 8.46 7.25 1cx1A5 ARG 92 HA 0.07 0.16 0.56 -0.75 4.34 4.38 1cx1A5 ARG 92 HB2 0.09 0.07 -0.03 -0.04 1.90 2.00 1cx1A5 ARG 92 HB3 0.06 -0.02 -0.05 -0.04 1.80 1.75 1cx1A5 ARG 92 HG2 0.11 -0.12 0.07 -0.04 1.67 1.69 1cx1A5 ARG 92 HG3 0.26 0.03 -0.05 -0.04 1.67 1.87 1cx1A5 ARG 92 HD2 0.07 -0.14 -0.03 -0.04 3.22 3.08 1cx1A5 ARG 92 HD3 0.16 0.02 -0.02 -0.04 3.22 3.35 1cx1A5 THR 93 H 0.06 0.24 0.18 -0.55 8.28 8.20 1cx1A5 THR 93 HA 0.04 0.04 0.88 -0.75 4.39 4.61 1cx1A5 THR 93 HB -0.03 0.04 -0.11 -0.04 4.32 4.18 1cx1A5 THR 93 HG23 0.03 0.06 -0.04 -0.04 1.22 1.22 1cx1A5 ALA 94 H 0.06 0.08 0.27 -0.55 8.40 8.27 1cx1A5 ALA 94 HA 0.07 0.27 0.92 -0.75 4.34 4.84 1cx1A5 ALA 94 HB3 0.13 0.01 0.00 -0.04 1.41 1.51 1cx1A5 PHE 95 H 0.01 0.13 0.16 -0.55 8.34 8.08 1cx1A5 PHE 95 HA -0.26 0.19 0.57 -0.75 4.62 4.36 1cx1A5 PHE 95 HB2 -0.65 -0.04 -0.04 -0.04 3.15 2.38 1cx1A5 PHE 95 HB3 -0.24 -0.14 0.23 -0.04 3.06 2.87 1cx1A5 PHE 95 HD2 -0.40 0.01 -0.09 -0.04 7.28 6.75 1cx1A5 PHE 95 HE2 0.24 0.03 -0.15 -0.04 7.38 7.45 1cx1A5 PHE 95 HZ 0.37 0.00 -0.46 -0.04 7.32 7.19 1cx1A5 GLU 96 H 0.08 0.17 -0.90 -0.55 8.60 7.41 1cx1A5 GLU 96 HA 0.04 0.06 0.49 -0.75 4.29 4.13 1cx1A5 GLU 96 HB2 0.05 0.03 0.06 -0.04 2.09 2.19 1cx1A5 GLU 96 HB3 0.05 -0.01 -0.00 -0.04 1.99 1.98 1cx1A5 GLU 96 HG2 0.05 -0.01 -0.16 -0.04 2.34 2.18 1cx1A5 GLU 96 HG3 0.06 0.04 0.00 -0.04 2.34 2.40 1cx1A5 GLN 97 H 0.05 0.46 0.43 -0.55 8.47 8.86 1cx1A5 GLN 97 HA 0.05 0.11 0.82 -0.75 4.36 4.59 1cx1A5 GLN 97 HB2 0.15 -0.01 -0.00 -0.04 2.15 2.25 1cx1A5 GLN 97 HB3 0.07 0.11 0.06 -0.04 2.02 2.22 1cx1A5 GLN 97 HG2 -0.10 0.03 -0.34 -0.04 2.40 1.95 1cx1A5 GLN 97 HG3 -0.08 -0.43 0.02 -0.04 2.39 1.86 1cx1A5 GLN 97 HE21 -0.63 -0.03 -0.06 -0.04 6.97 6.21 1cx1A5 GLN 97 HE22 -0.11 0.05 -0.10 -0.04 7.69 7.48 1cx1A5 GLY 98 H -0.01 0.02 0.20 -0.55 8.43 8.09 1cx1A5 GLY 98 HA2 -0.01 0.13 0.80 -0.51 4.01 4.42 1cx1A5 GLY 98 HA3 0.00 0.02 0.30 -0.51 4.01 3.82 1cx1A5 SER 99 H -0.05 -0.04 0.10 -0.55 8.46 7.92 1cx1A5 SER 99 HA -0.01 0.24 0.95 -0.75 4.49 4.91 1cx1A5 SER 99 HB2 -0.03 -0.07 0.20 -0.04 3.95 4.01 1cx1A5 SER 99 HB3 -0.02 0.02 0.22 -0.04 3.93 4.11 1cx1A5 ALA 100 H -0.02 0.47 -0.12 -0.55 8.40 8.19 1cx1A5 ALA 100 HA -0.11 0.24 0.95 -0.75 4.34 4.66 1cx1A5 ALA 100 HB3 -0.05 0.00 -0.01 -0.04 1.41 1.31 1cx1A5 PRO 101 HA 0.09 0.06 0.41 -0.51 4.44 4.49 1cx1A5 PRO 101 HB2 0.07 0.01 0.00 -0.04 2.28 2.32 1cx1A5 PRO 101 HB3 0.06 0.02 -0.00 -0.04 2.02 2.05 1cx1A5 PRO 101 HG2 0.05 0.03 0.05 -0.04 2.03 2.11 1cx1A5 PRO 101 HG3 0.04 0.01 -0.02 -0.04 2.03 2.02 1cx1A5 PRO 101 HD2 0.07 0.10 0.18 -0.04 3.68 3.98 1cx1A5 PRO 101 HD3 0.00 0.29 -0.38 -0.04 3.65 3.52 1cx1A5 LEU 102 H 0.10 0.46 0.37 -0.55 8.37 8.75 1cx1A5 LEU 102 HA 0.10 0.16 0.97 -0.75 4.35 4.83 1cx1A5 LEU 102 HB2 0.08 0.09 0.20 -0.04 1.64 1.98 1cx1A5 LEU 102 HB3 0.04 -0.18 0.18 -0.04 1.64 1.64 1cx1A5 LEU 102 HG 0.25 -0.05 -0.09 -0.04 1.64 1.71 1cx1A5 LEU 102 HD13 0.18 -0.03 -0.03 -0.04 0.93 1.01 1cx1A5 LEU 102 HD23 0.27 0.08 -0.43 -0.04 0.89 0.77 1cx1A5 THR 103 H 0.03 0.14 0.22 -0.55 8.28 8.12 1cx1A5 THR 103 HA 0.01 0.14 0.79 -0.75 4.39 4.58 1cx1A5 THR 103 HB 0.01 0.02 0.06 -0.04 4.32 4.37 1cx1A5 THR 103 HG23 -0.00 -0.00 0.06 -0.04 1.22 1.24 1cx1A5 GLY 104 H -0.00 0.06 0.08 -0.55 8.43 8.02 1cx1A5 GLY 104 HA2 -0.04 0.59 0.72 -0.51 4.01 4.77 1cx1A5 GLY 104 HA3 -0.01 -0.10 0.34 -0.51 4.01 3.72 1cx1A5 GLU 105 H -0.02 0.19 -0.49 -0.55 8.60 7.74 1cx1A5 GLU 105 HA -0.03 0.14 0.54 -0.75 4.29 4.19 1cx1A5 GLU 105 HB2 -0.01 -0.07 -0.11 -0.04 2.09 1.86 1cx1A5 GLU 105 HB3 -0.02 0.04 0.00 -0.04 1.99 1.97 1cx1A5 GLU 105 HG2 -0.01 0.19 0.04 -0.04 2.34 2.52 1cx1A5 GLU 105 HG3 -0.01 -0.21 -0.71 -0.04 2.34 1.36 1cx1A5 PRO 106 HA -0.05 0.03 0.21 -0.51 4.44 4.11 1cx1A5 PRO 106 HB2 -0.03 -0.00 0.06 -0.04 2.28 2.27 1cx1A5 PRO 106 HB3 -0.04 0.02 -0.01 -0.04 2.02 1.95 1cx1A5 PRO 106 HG2 -0.03 0.02 0.04 -0.04 2.03 2.02 1cx1A5 PRO 106 HG3 -0.04 0.05 0.01 -0.04 2.03 2.02 1cx1A5 PRO 106 HD2 -0.02 0.09 0.16 -0.04 3.68 3.87 1cx1A5 PRO 106 HD3 -0.03 0.16 0.08 -0.04 3.65 3.82 1cx1A5 ALA 107 H -0.05 0.29 0.13 -0.55 8.40 8.23 1cx1A5 ALA 107 HA -0.05 -0.01 0.62 -0.75 4.34 4.14 1cx1A5 ALA 107 HB3 -0.03 0.02 -0.00 -0.04 1.41 1.36 1cx1A5 THR 108 H -0.09 0.09 0.16 -0.55 8.28 7.89 1cx1A5 THR 108 HA -0.24 0.31 0.92 -0.75 4.39 4.63 1cx1A5 THR 108 HB -0.24 -0.00 -0.17 -0.04 4.32 3.87 1cx1A5 THR 108 HG23 -0.13 -0.02 -0.37 -0.04 1.22 0.65 1cx1A5 ARG 109 H -0.98 0.34 0.35 -0.55 8.46 7.62 1cx1A5 ARG 109 HA -0.29 0.18 0.99 -0.75 4.34 4.46 1cx1A5 ARG 109 HB2 -1.01 -0.01 0.12 -0.04 1.90 0.96 1cx1A5 ARG 109 HB3 -1.11 -0.02 -0.03 -0.04 1.80 0.59 1cx1A5 ARG 109 HG2 0.24 0.05 -0.05 -0.04 1.67 1.87 1cx1A5 ARG 109 HG3 0.13 -0.03 0.07 -0.04 1.67 1.80 1cx1A5 ARG 109 HD2 -0.06 0.11 -0.04 -0.04 3.22 3.19 1cx1A5 ARG 109 HD3 -0.14 -0.11 -0.77 -0.04 3.22 2.16 1cx1A5 GLU 110 H -0.15 0.19 0.14 -0.55 8.60 8.23 1cx1A5 GLU 110 HA -0.21 0.41 0.99 -0.75 4.29 4.72 1cx1A5 GLU 110 HB2 -0.04 -0.01 0.11 -0.04 2.09 2.12 1cx1A5 GLU 110 HB3 0.04 -0.01 0.02 -0.04 1.99 1.99 1cx1A5 GLU 110 HG2 -0.04 -0.03 -0.19 -0.04 2.34 2.04 1cx1A5 GLU 110 HG3 -0.12 -0.02 -0.23 -0.04 2.34 1.94 1cx1A5 TYR 111 H 0.01 0.46 0.25 -0.55 8.29 8.45 1cx1A5 TYR 111 HA 0.22 0.17 0.98 -0.75 4.56 5.19 1cx1A5 TYR 111 HB2 0.39 -0.03 0.14 -0.04 3.06 3.52 1cx1A5 TYR 111 HB3 0.51 0.04 0.02 -0.04 2.98 3.51 1cx1A5 TYR 111 HD2 0.09 0.11 -0.36 -0.04 7.15 6.95 1cx1A5 TYR 111 HE2 0.12 0.01 -0.06 -0.04 6.85 6.87 1cx1A5 ALA 112 H 0.30 0.21 0.20 -0.55 8.40 8.56 1cx1A5 ALA 112 HA 0.38 0.15 0.88 -0.75 4.34 4.99 1cx1A5 ALA 112 HB3 0.07 -0.03 0.14 -0.04 1.41 1.55 1cx1A5 PHE 113 H -0.34 0.31 0.27 -0.55 8.34 8.02 1cx1A5 PHE 113 HA -0.14 0.16 0.60 -0.75 4.62 4.48 1cx1A5 PHE 113 HB2 -0.25 -0.04 0.03 -0.04 3.15 2.85 1cx1A5 PHE 113 HB3 -0.71 0.14 -0.18 -0.04 3.06 2.26 1cx1A5 PHE 113 HD2 -0.42 -0.00 -0.41 -0.04 7.28 6.41 1cx1A5 PHE 113 HE2 0.22 0.02 -0.14 -0.04 7.38 7.44 1cx1A5 PHE 113 HZ 0.06 0.08 -0.07 -0.04 7.32 7.36 1cx1A5 THR 114 H 0.10 0.20 0.07 -0.55 8.28 8.10 1cx1A5 THR 114 HA -0.14 0.18 0.90 -0.75 4.39 4.59 1cx1A5 THR 114 HB -0.01 0.10 -0.03 -0.04 4.32 4.34 1cx1A5 THR 114 HG23 -0.04 0.00 -0.12 -0.04 1.22 1.03 1cx1A5 SER 115 H -0.13 0.70 0.36 -0.55 8.46 8.85 1cx1A5 SER 115 HA 0.22 -0.09 0.28 -0.75 4.49 4.15 1cx1A5 SER 115 HB2 0.03 -0.24 0.05 -0.04 3.95 3.75 1cx1A5 SER 115 HB3 0.12 -0.17 -0.55 -0.04 3.93 3.29 1cx1A5 ASN 116 H 0.13 0.01 0.20 -0.55 8.53 8.33 1cx1A5 ASN 116 HA 0.02 0.22 0.91 -0.75 4.76 5.15 1cx1A5 ASN 116 HB2 0.09 -0.06 0.07 -0.04 2.88 2.94 1cx1A5 ASN 116 HB3 0.04 -0.01 0.10 -0.04 2.79 2.87 1cx1A5 ASN 116 HD21 0.02 -0.05 0.11 -0.04 7.03 7.07 1cx1A5 ASN 116 HD22 0.03 -0.03 0.01 -0.04 7.74 7.70 1cx1A5 LEU 117 H -0.02 -0.03 0.09 -0.55 8.37 7.86 1cx1A5 LEU 117 HA -0.21 0.17 0.71 -0.75 4.35 4.27 1cx1A5 LEU 117 HB2 -0.09 -0.02 -0.28 -0.04 1.64 1.21 1cx1A5 LEU 117 HB3 -1.14 -0.01 -0.10 -0.04 1.64 0.36 1cx1A5 LEU 117 HG -0.13 -0.01 -0.06 -0.04 1.64 1.40 1cx1A5 LEU 117 HD13 -0.49 0.00 -0.08 -0.04 0.93 0.32 1cx1A5 LEU 117 HD23 -0.08 0.05 0.08 -0.04 0.89 0.90 1cx1A5 THR 118 H -0.27 0.20 0.09 -0.55 8.28 7.75 1cx1A5 THR 118 HA -0.13 0.17 0.60 -0.75 4.39 4.27 1cx1A5 THR 118 HB -0.07 0.07 0.04 -0.04 4.32 4.31 1cx1A5 THR 118 HG23 -0.04 -0.03 0.05 -0.04 1.22 1.16 1cx1A5 PHE 119 H -0.01 0.26 0.38 -0.55 8.34 8.41 1cx1A5 PHE 119 HA -0.01 0.18 0.91 -0.75 4.62 4.95 1cx1A5 PHE 119 HB2 -0.01 -0.09 0.07 -0.04 3.15 3.09 1cx1A5 PHE 119 HB3 -0.02 0.16 -0.00 -0.04 3.06 3.15 1cx1A5 PHE 119 HD2 0.00 0.03 -0.02 -0.04 7.28 7.25 1cx1A5 PHE 119 HE2 0.01 -0.08 -0.03 -0.04 7.38 7.24 1cx1A5 PHE 119 HZ 0.01 0.09 -0.05 -0.04 7.32 7.33 1cx1A5 PRO 120 HA 0.05 0.09 0.44 -0.51 4.44 4.51 1cx1A5 PRO 120 HB2 0.02 0.01 0.00 -0.04 2.28 2.27 1cx1A5 PRO 120 HB3 0.03 -0.00 0.09 -0.04 2.02 2.10 1cx1A5 PRO 120 HG2 0.04 0.13 -0.04 -0.04 2.03 2.11 1cx1A5 PRO 120 HG3 0.05 -0.01 0.05 -0.04 2.03 2.08 1cx1A5 PRO 120 HD2 0.24 0.13 0.20 -0.04 3.68 4.21 1cx1A5 PRO 120 HD3 0.15 0.16 0.21 -0.04 3.65 4.13 1cx1A5 PRO 121 HA -0.00 0.05 0.55 -0.51 4.44 4.53 1cx1A5 PRO 121 HB2 0.00 0.06 0.01 -0.04 2.28 2.31 1cx1A5 PRO 121 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1cx1A5 PRO 121 HG2 0.01 -0.01 0.11 -0.04 2.03 2.10 1cx1A5 PRO 121 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 1cx1A5 PRO 121 HD2 0.02 0.08 0.21 -0.04 3.68 3.94 1cx1A5 PRO 121 HD3 0.03 0.16 0.23 -0.04 3.65 4.03 1cx1A5 ASP 122 H -0.00 0.06 -0.01 -0.55 8.40 7.89 1cx1A5 ASP 122 HA -0.04 0.30 0.84 -0.75 4.63 4.97 1cx1A5 ASP 122 HB2 -0.01 -0.02 0.09 -0.04 2.71 2.73 1cx1A5 ASP 122 HB3 -0.02 -0.03 0.21 -0.04 2.70 2.81 1cx1A5 GLY 123 H -0.03 0.17 0.15 -0.55 8.43 8.17 1cx1A5 GLY 123 HA2 -0.02 0.03 0.31 -0.51 4.01 3.82 1cx1A5 GLY 123 HA3 -0.02 0.13 0.82 -0.51 4.01 4.43 1cx1A5 ASP 124 H -0.04 0.13 0.11 -0.55 8.40 8.06 1cx1A5 ASP 124 HA -0.05 0.24 0.87 -0.75 4.63 4.93 1cx1A5 ASP 124 HB2 -0.04 0.04 0.16 -0.04 2.71 2.83 1cx1A5 ASP 124 HB3 -0.03 -0.07 0.00 -0.04 2.70 2.56 1cx1A5 ALA 125 H -0.06 0.02 -0.29 -0.55 8.40 7.53 1cx1A5 ALA 125 HA -0.11 0.26 0.38 -0.75 4.34 4.12 1cx1A5 ALA 125 HB3 -0.11 -0.08 -0.22 -0.04 1.41 0.96 1cx1A5 PRO 126 HA -0.06 0.15 0.21 -0.51 4.44 4.23 1cx1A5 PRO 126 HB2 -0.10 -0.05 0.08 -0.04 2.28 2.17 1cx1A5 PRO 126 HB3 -0.06 -0.07 -0.59 -0.04 2.02 1.26 1cx1A5 PRO 126 HG2 -0.14 0.12 -0.12 -0.04 2.03 1.85 1cx1A5 PRO 126 HG3 -0.09 -0.06 -0.12 -0.04 2.03 1.72 1cx1A5 PRO 126 HD2 -0.11 0.19 -0.19 -0.04 3.68 3.53 1cx1A5 PRO 126 HD3 -0.08 -0.14 -0.46 -0.04 3.65 2.94 1cx1A5 GLY 127 H -0.10 0.13 -0.01 -0.55 8.43 7.91 1cx1A5 GLY 127 HA2 -0.12 0.11 0.20 -0.51 4.01 3.70 1cx1A5 GLY 127 HA3 -0.16 -0.39 0.18 -0.51 4.01 3.13 1cx1A5 GLN 128 H -0.16 0.15 0.26 -0.55 8.47 8.17 1cx1A5 GLN 128 HA -0.25 0.05 0.68 -0.75 4.36 4.08 1cx1A5 GLN 128 HB2 -0.20 -0.06 -0.32 -0.04 2.15 1.52 1cx1A5 GLN 128 HB3 -0.16 -0.10 -0.21 -0.04 2.02 1.52 1cx1A5 GLN 128 HG2 -0.17 -0.12 -0.01 -0.04 2.40 2.05 1cx1A5 GLN 128 HG3 -0.16 0.05 -0.15 -0.04 2.39 2.08 1cx1A5 GLN 128 HE21 -0.05 -0.08 -0.04 -0.04 6.97 6.75 1cx1A5 GLN 128 HE22 -0.09 0.02 -0.09 -0.04 7.69 7.48 1cx1A5 VAL 129 H -0.24 0.26 0.24 -0.55 8.24 7.94 1cx1A5 VAL 129 HA -0.12 0.10 0.81 -0.75 4.13 4.17 1cx1A5 VAL 129 HB -0.13 0.03 -0.12 -0.04 2.12 1.86 1cx1A5 VAL 129 HG13 -0.62 -0.08 -0.03 -0.04 0.97 0.20 1cx1A5 VAL 129 HG23 0.09 -0.01 -0.03 -0.04 0.95 0.96 1cx1A5 ALA 130 H -0.05 0.48 0.20 -0.55 8.40 8.49 1cx1A5 ALA 130 HA -0.07 0.21 0.70 -0.75 4.34 4.43 1cx1A5 ALA 130 HB3 -0.04 0.01 -0.10 -0.04 1.41 1.24 1cx1A5 PHE 131 H 0.03 0.24 0.02 -0.55 8.34 8.07 1cx1A5 PHE 131 HA -0.18 0.05 0.72 -0.75 4.62 4.46 1cx1A5 PHE 131 HB2 -0.02 -0.19 0.24 -0.04 3.15 3.14 1cx1A5 PHE 131 HB3 -0.30 0.06 -0.00 -0.04 3.06 2.78 1cx1A5 PHE 131 HD2 0.00 -0.01 -0.28 -0.04 7.28 6.95 1cx1A5 PHE 131 HE2 -0.01 0.02 -0.08 -0.04 7.38 7.26 1cx1A5 PHE 131 HZ 0.39 0.01 -0.08 -0.04 7.32 7.59 1cx1A5 HIS 132 H -0.04 0.27 0.30 -0.55 8.41 8.40 1cx1A5 HIS 132 HA 0.06 0.15 0.88 -0.75 4.63 4.97 1cx1A5 HIS 132 HB2 0.06 0.30 0.31 -0.04 3.26 3.89 1cx1A5 HIS 132 HB3 0.08 0.28 0.11 -0.04 3.20 3.63 1cx1A5 HIS 132 HD2 0.15 0.05 -0.66 -0.04 6.97 6.47 1cx1A5 HIS 132 HE1 0.05 -0.03 -0.11 -0.04 7.75 7.61 1cx1A5 LEU 133 H 0.05 0.45 0.15 -0.55 8.37 8.47 1cx1A5 LEU 133 HA -0.00 0.05 0.63 -0.75 4.35 4.27 1cx1A5 LEU 133 HB2 0.13 -0.01 0.11 -0.04 1.64 1.83 1cx1A5 LEU 133 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 1cx1A5 LEU 133 HG -0.23 -0.07 -0.91 -0.04 1.64 0.39 1cx1A5 LEU 133 HD13 -0.10 0.08 -0.01 -0.04 0.93 0.85 1cx1A5 LEU 133 HD23 -1.48 -0.01 -0.14 -0.04 0.89 -0.79 1cx1A5 GLY 134 H -0.07 0.27 -0.06 -0.55 8.43 8.02 1cx1A5 GLY 134 HA2 -0.12 0.07 0.61 -0.51 4.01 4.07 1cx1A5 GLY 134 HA3 -0.07 0.04 0.24 -0.51 4.01 3.71 1cx1A5 LYS 135 H -0.20 0.24 0.14 -0.55 8.42 8.05 1cx1A5 LYS 135 HA -0.15 0.21 0.47 -0.75 4.32 4.09 1cx1A5 LYS 135 HB2 -0.14 -0.06 -0.04 -0.04 1.87 1.59 1cx1A5 LYS 135 HB3 -0.14 0.06 0.08 -0.04 1.79 1.74 1cx1A5 LYS 135 HG2 -0.16 0.27 -0.47 -0.04 1.46 1.07 1cx1A5 LYS 135 HG3 -0.15 -0.15 -0.59 -0.04 1.46 0.53 1cx1A5 LYS 135 HD2 -0.10 -0.01 -0.06 -0.04 1.69 1.48 1cx1A5 LYS 135 HD3 -0.09 0.04 -0.06 -0.04 1.68 1.53 1cx1A5 LYS 135 HE2 -0.06 0.06 -0.08 -0.04 2.99 2.87 1cx1A5 LYS 135 HE3 -0.07 0.01 -0.09 -0.04 2.99 2.80 1cx1A5 ALA 136 H -0.11 0.26 0.12 -0.55 8.40 8.12 1cx1A5 ALA 136 HA -0.08 -0.01 0.40 -0.75 4.34 3.89 1cx1A5 ALA 136 HB3 -0.07 0.02 0.13 -0.04 1.41 1.44 1cx1A5 GLY 137 H -0.14 -0.29 -1.38 -0.55 8.43 6.07 1cx1A5 GLY 137 HA2 -0.11 0.21 0.89 -0.51 4.01 4.49 1cx1A5 GLY 137 HA3 -0.15 -0.07 0.22 -0.51 4.01 3.50 1cx1A5 ALA 138 H -0.20 1.18 0.21 -0.55 8.40 9.05 1cx1A5 ALA 138 HA -0.53 -0.10 0.24 -0.75 4.34 3.20 1cx1A5 ALA 138 HB3 -0.10 0.02 -0.03 -0.04 1.41 1.25 1cx1A5 TYR 139 H 0.14 -0.09 0.09 -0.55 8.29 7.88 1cx1A5 TYR 139 HA 0.02 0.07 0.66 -0.75 4.56 4.56 1cx1A5 TYR 139 HB2 0.04 0.18 0.00 -0.04 3.06 3.25 1cx1A5 TYR 139 HB3 0.03 0.11 0.02 -0.04 2.98 3.09 1cx1A5 TYR 139 HD2 0.05 0.03 -0.24 -0.04 7.15 6.95 1cx1A5 TYR 139 HE2 0.04 -0.04 -0.26 -0.04 6.85 6.56 1cx1A5 GLU 140 H 0.08 0.22 0.19 -0.55 8.60 8.54 1cx1A5 GLU 140 HA 0.16 0.07 1.02 -0.75 4.29 4.79 1cx1A5 GLU 140 HB2 0.01 0.17 0.25 -0.04 2.09 2.48 1cx1A5 GLU 140 HB3 0.04 -0.08 0.04 -0.04 1.99 1.95 1cx1A5 GLU 140 HG2 0.07 -0.10 0.03 -0.04 2.34 2.29 1cx1A5 GLU 140 HG3 0.10 0.07 -0.59 -0.04 2.34 1.89 1cx1A5 PHE 141 H 0.20 0.35 0.28 -0.55 8.34 8.62 1cx1A5 PHE 141 HA -0.05 0.23 1.01 -0.75 4.62 5.06 1cx1A5 PHE 141 HB2 0.11 0.08 -0.08 -0.04 3.15 3.22 1cx1A5 PHE 141 HB3 0.08 -0.06 0.15 -0.04 3.06 3.19 1cx1A5 PHE 141 HD2 0.04 0.04 -0.07 -0.04 7.28 7.25 1cx1A5 PHE 141 HE2 0.06 -0.01 -0.11 -0.04 7.38 7.28 1cx1A5 PHE 141 HZ -0.21 -0.02 -0.11 -0.04 7.32 6.93 1cx1A5 CYS 142 H -0.42 0.36 0.15 -0.55 8.50 8.05 1cx1A5 CYS 142 HA -0.16 0.23 1.01 -0.75 4.58 4.90 1cx1A5 CYS 142 HB2 -0.15 0.11 0.13 -0.04 2.97 3.01 1cx1A5 CYS 142 HB3 -0.13 -0.02 -0.06 -0.04 2.97 2.73 1cx1A5 ILE 143 H -0.22 0.60 0.27 -0.55 8.25 8.35 1cx1A5 ILE 143 HA -0.29 0.35 1.08 -0.75 4.18 4.57 1cx1A5 ILE 143 HB -0.14 -0.02 0.03 -0.04 1.89 1.71 1cx1A5 ILE 143 HG12 0.06 0.01 -0.13 -0.04 1.49 1.38 1cx1A5 ILE 143 HG13 -0.36 -0.11 -0.29 -0.04 1.21 0.41 1cx1A5 ILE 143 HG23 -0.05 0.03 0.00 -0.04 0.93 0.86 1cx1A5 ILE 143 HD13 -0.63 -0.01 -0.10 -0.04 0.88 0.09 1cx1A5 SER 144 H -0.13 0.69 0.45 -0.55 8.46 8.92 1cx1A5 SER 144 HA -0.01 0.14 0.89 -0.75 4.49 4.75 1cx1A5 SER 144 HB2 -0.04 0.18 0.14 -0.04 3.95 4.19 1cx1A5 SER 144 HB3 -0.07 0.03 0.02 -0.04 3.93 3.87 1cx1A5 GLN 145 H -0.20 0.17 0.27 -0.55 8.47 8.17 1cx1A5 GLN 145 HA -0.41 -0.10 0.35 -0.75 4.36 3.45 1cx1A5 GLN 145 HB2 -0.17 0.07 -0.21 -0.04 2.15 1.80 1cx1A5 GLN 145 HB3 -0.12 0.12 -0.50 -0.04 2.02 1.48 1cx1A5 GLN 145 HG2 -0.12 -0.26 -0.15 -0.04 2.40 1.83 1cx1A5 GLN 145 HG3 -0.13 -0.02 -0.13 -0.04 2.39 2.07 1cx1A5 GLN 145 HE21 -0.06 0.00 -0.04 -0.04 6.97 6.84 1cx1A5 GLN 145 HE22 -0.06 0.02 -0.03 -0.04 7.69 7.58 1cx1A5 VAL 146 H -0.30 0.16 0.12 -0.55 8.24 7.67 1cx1A5 VAL 146 HA -0.05 0.00 0.63 -0.75 4.13 3.96 1cx1A5 VAL 146 HB -0.83 0.04 -0.26 -0.04 2.12 1.02 1cx1A5 VAL 146 HG13 -0.79 -0.00 0.06 -0.04 0.97 0.20 1cx1A5 VAL 146 HG23 0.24 -0.00 -0.08 -0.04 0.95 1.07 1cx1A5 SER 147 H 0.03 0.29 0.06 -0.55 8.46 8.30 1cx1A5 SER 147 HA 0.07 0.26 0.95 -0.75 4.49 5.02 1cx1A5 SER 147 HB2 0.04 -0.09 0.05 -0.04 3.95 3.90 1cx1A5 SER 147 HB3 0.04 0.05 0.06 -0.04 3.93 4.03 1cx1A5 LEU 148 H 0.15 0.23 0.18 -0.55 8.37 8.38 1cx1A5 LEU 148 HA 0.24 0.28 1.09 -0.75 4.35 5.21 1cx1A5 LEU 148 HB2 0.31 0.06 -0.01 -0.04 1.64 1.96 1cx1A5 LEU 148 HB3 0.24 -0.26 0.26 -0.04 1.64 1.84 1cx1A5 LEU 148 HG 0.23 0.00 0.03 -0.04 1.64 1.86 1cx1A5 LEU 148 HD13 0.32 0.00 -0.11 -0.04 0.93 1.10 1cx1A5 LEU 148 HD23 0.33 0.05 0.05 -0.04 0.89 1.28 1cx1A5 THR 149 H 0.20 0.40 0.19 -0.55 8.28 8.52 1cx1A5 THR 149 HA 0.13 0.28 0.80 -0.75 4.39 4.84 1cx1A5 THR 149 HB 0.07 0.33 -0.13 -0.04 4.32 4.55 1cx1A5 THR 149 HG23 0.08 -0.00 -0.15 -0.04 1.22 1.10 1cx1A5 THR 150 H 0.02 -0.09 0.17 -0.55 8.28 7.83 1cx1A5 THR 150 HA -0.15 0.15 0.85 -0.75 4.39 4.49 1cx1A5 THR 150 HB -0.29 -0.05 -0.26 -0.04 4.32 3.67 1cx1A5 THR 150 HG23 -0.24 -0.05 -0.25 -0.04 1.22 0.64 1cx1A5 SER 151 H -0.05 -0.18 0.20 -0.55 8.46 7.88 1cx1A5 SER 151 HA -0.04 0.01 0.52 -0.75 4.49 4.23 1cx1A5 SER 151 HB2 -0.03 -0.09 -0.11 -0.04 3.95 3.68 1cx1A5 SER 151 HB3 -0.06 0.17 0.32 -0.04 3.93 4.32 1cx1A5 ALA 152 H -0.05 -0.03 0.07 -0.55 8.40 7.84 1cx1A5 ALA 152 HA -0.09 0.20 0.91 -0.75 4.34 4.61 1cx1A5 ALA 152 HB3 -0.07 0.01 0.07 -0.04 1.41 1.38 1cx1A5 THR 153 H -0.05 0.20 -0.09 -0.55 8.28 7.80 1cx1A5 THR 153 HA -0.02 0.30 0.68 -0.75 4.39 4.60 1cx1A5 THR 153 HB -0.03 0.04 -0.04 -0.04 4.32 4.25 1cx1A5 THR 153 HG23 -0.02 0.00 0.01 -0.04 1.22 1.17