============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 7 1.040 -8.242 -3.485 9.626 -99.200 -91.000 TRP6 7 1.020 -5.844 -3.495 9.649 -99.200 -91.000 TYR 33 0.840 7.046 11.691 1.541 -99.200 -91.000 HIS 39 0.900 -0.677 10.916 3.706 -99.200 -91.000 PHE 49 1.000 -7.818 2.686 -10.848 -99.200 -91.000 PHE 51 1.000 -9.714 -8.415 -8.111 -99.200 -91.000 PHE 54 1.000 -0.902 -3.724 -2.698 -99.200 -91.000 HIS 57 0.900 1.207 8.561 -3.890 -99.200 -91.000 PHE 76 1.000 -3.930 -1.235 2.048 -99.200 -91.000 PHE 83 1.000 -10.636 -11.321 -3.921 -99.200 -91.000 HIS 85 0.900 -7.295 -6.707 -2.588 -99.200 -91.000 PHE 87 1.000 1.396 -1.416 1.006 -99.200 -91.000 TYR 96 0.840 6.836 -11.073 -3.899 -99.200 -91.000 PHE 111 1.000 -5.338 -11.290 5.401 -99.200 -91.000 PHE 120 1.000 -14.460 4.712 -1.653 -99.200 -91.000 TYR 122 0.840 -9.481 6.022 7.447 -99.200 -91.000 PHE 125 1.000 1.011 -0.386 6.919 -99.200 -91.000 TRP 127 1.040 8.702 0.006 8.685 -99.200 -91.000 TRP6 127 1.020 9.564 -0.045 6.446 -99.200 -91.000 HIS 128 0.900 8.856 5.455 13.413 -99.200 -91.000 TYR 134 0.840 13.580 -2.357 4.331 -99.200 -91.000 TYR 135 0.840 11.846 -6.506 -3.393 -99.200 -91.000 TYR 136 0.840 4.501 -1.586 -2.497 -99.200 -91.000 HIS 143 0.900 -5.428 -10.866 -4.082 -99.200 -91.000 PHE 149 1.000 6.359 -6.556 -7.319 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1curA4 GLY 1 H -0.02 0.00 0.23 -0.55 8.43 8.10 1curA4 GLY 1 HA2 -0.01 0.03 0.17 -0.51 4.01 3.69 1curA4 GLY 1 HA3 -0.02 -0.07 0.19 -0.51 4.01 3.60 1curA4 THR 2 H -0.04 0.16 0.10 -0.55 8.28 7.95 1curA4 THR 2 HA -0.08 0.14 0.34 -0.75 4.39 4.04 1curA4 THR 2 HB -0.03 0.07 0.01 -0.04 4.32 4.32 1curA4 THR 2 HG23 -0.03 0.01 0.06 -0.04 1.22 1.22 1curA4 LEU 3 H -0.07 -0.03 -0.49 -0.55 8.37 7.24 1curA4 LEU 3 HA -0.05 0.10 0.39 -0.75 4.35 4.04 1curA4 LEU 3 HB2 -0.07 -0.02 -0.07 -0.04 1.64 1.44 1curA4 LEU 3 HB3 -0.01 -0.10 -0.13 -0.04 1.64 1.36 1curA4 LEU 3 HG -0.08 0.14 -0.10 -0.04 1.64 1.55 1curA4 LEU 3 HD13 -0.04 -0.00 -0.09 -0.04 0.93 0.75 1curA4 LEU 3 HD23 -0.10 -0.02 -0.33 -0.04 0.89 0.40 1curA4 ASP 4 H -0.24 0.51 -0.27 -0.55 8.40 7.85 1curA4 ASP 4 HA -1.99 -0.07 0.36 -0.75 4.63 2.17 1curA4 ASP 4 HB2 -0.42 0.04 0.14 -0.04 2.71 2.42 1curA4 ASP 4 HB3 -0.38 0.08 0.20 -0.04 2.70 2.56 1curA4 THR 5 H -0.90 0.11 0.22 -0.55 8.28 7.15 1curA4 THR 5 HA -0.20 0.16 0.82 -0.75 4.39 4.42 1curA4 THR 5 HB 0.05 -0.03 0.13 -0.04 4.32 4.42 1curA4 THR 5 HG23 -0.06 0.03 -0.18 -0.04 1.22 0.97 1curA4 THR 6 H 0.30 0.17 0.13 -0.55 8.28 8.33 1curA4 THR 6 HA 0.18 0.13 0.29 -0.75 4.39 4.24 1curA4 THR 6 HB 0.30 -0.07 0.11 -0.04 4.32 4.62 1curA4 THR 6 HG23 0.15 0.02 0.08 -0.04 1.22 1.43 1curA4 TRP 7 H 0.41 0.65 0.22 -0.55 7.97 8.70 1curA4 TRP 7 HA -0.04 0.14 0.77 -0.75 4.62 4.73 1curA4 TRP 7 HB2 -0.02 0.05 0.12 -0.04 3.23 3.34 1curA4 TRP 7 HB3 -0.04 0.00 -0.01 -0.04 3.23 3.14 1curA4 TRP 7 HD1 0.01 -0.04 -0.06 -0.04 7.22 7.09 1curA4 TRP 7 HE1 0.07 0.56 -0.01 -0.04 10.20 10.78 1curA4 TRP 7 HE3 0.04 -0.16 -0.70 -0.04 7.59 6.73 1curA4 TRP 7 HZ2 0.02 0.09 -1.00 -0.04 7.44 6.51 1curA4 TRP 7 HZ3 -0.00 0.08 -0.01 -0.04 7.13 7.15 1curA4 TRP 7 HH2 -0.08 -0.24 -0.25 -0.04 7.19 6.57 1curA4 LYS 8 H -0.26 0.76 0.41 -0.55 8.42 8.78 1curA4 LYS 8 HA -0.15 0.10 0.60 -0.75 4.32 4.11 1curA4 LYS 8 HB2 -1.73 -0.02 -0.12 -0.04 1.87 -0.04 1curA4 LYS 8 HB3 -0.60 -0.02 0.10 -0.04 1.79 1.22 1curA4 LYS 8 HG2 -0.12 -0.01 -0.68 -0.04 1.46 0.60 1curA4 LYS 8 HG3 -0.13 -0.04 -0.13 -0.04 1.46 1.12 1curA4 LYS 8 HD2 -0.04 -0.05 0.05 -0.04 1.69 1.61 1curA4 LYS 8 HD3 -0.04 0.15 0.19 -0.04 1.68 1.93 1curA4 LYS 8 HE2 0.02 -0.03 0.02 -0.04 2.99 2.95 1curA4 LYS 8 HE3 0.03 0.03 -0.05 -0.04 2.99 2.96 1curA4 GLU 9 H -0.14 0.29 0.23 -0.55 8.60 8.43 1curA4 GLU 9 HA 0.12 0.18 0.78 -0.75 4.29 4.61 1curA4 GLU 9 HB2 0.05 -0.01 -0.01 -0.04 2.09 2.09 1curA4 GLU 9 HB3 0.07 -0.02 -0.09 -0.04 1.99 1.91 1curA4 GLU 9 HG2 -0.03 0.15 -0.25 -0.04 2.34 2.16 1curA4 GLU 9 HG3 -0.01 -0.04 -0.26 -0.04 2.34 1.99 1curA4 ALA 10 H 0.31 0.72 0.28 -0.55 8.40 9.16 1curA4 ALA 10 HA 0.19 0.15 0.71 -0.75 4.34 4.64 1curA4 ALA 10 HB3 0.12 0.01 0.06 -0.04 1.41 1.56 1curA4 THR 11 H 0.10 0.17 0.22 -0.55 8.28 8.22 1curA4 THR 11 HA 0.33 0.24 0.88 -0.75 4.39 5.08 1curA4 THR 11 HB 0.12 0.09 0.15 -0.04 4.32 4.65 1curA4 THR 11 HG23 0.10 0.01 -0.22 -0.04 1.22 1.06 1curA4 LEU 12 H 0.27 0.65 0.25 -0.55 8.37 8.99 1curA4 LEU 12 HA -0.89 0.06 0.29 -0.75 4.35 3.05 1curA4 LEU 12 HB2 0.19 0.07 0.18 -0.04 1.64 2.04 1curA4 LEU 12 HB3 0.02 0.01 0.18 -0.04 1.64 1.80 1curA4 LEU 12 HG -0.27 -0.03 0.03 -0.04 1.64 1.33 1curA4 LEU 12 HD13 0.10 0.01 0.03 -0.04 0.93 1.03 1curA4 LEU 12 HD23 -0.05 -0.00 -0.14 -0.04 0.89 0.66 1curA4 PRO 13 HA -0.07 0.09 0.38 -0.51 4.44 4.32 1curA4 PRO 13 HB2 -0.02 0.04 -0.00 -0.04 2.28 2.25 1curA4 PRO 13 HB3 -0.03 0.06 0.08 -0.04 2.02 2.10 1curA4 PRO 13 HG2 0.00 0.06 0.04 -0.04 2.03 2.09 1curA4 PRO 13 HG3 -0.01 0.06 0.07 -0.04 2.03 2.10 1curA4 PRO 13 HD2 0.00 0.05 -0.16 -0.04 3.68 3.52 1curA4 PRO 13 HD3 0.01 0.12 0.12 -0.04 3.65 3.85 1curA4 GLN 14 H -0.06 0.42 -0.27 -0.55 8.47 8.01 1curA4 GLN 14 HA -0.06 0.04 0.43 -0.75 4.36 4.01 1curA4 GLN 14 HB2 -0.02 0.07 0.14 -0.04 2.15 2.30 1curA4 GLN 14 HB3 -0.06 0.03 0.12 -0.04 2.02 2.07 1curA4 GLN 14 HG2 0.01 -0.02 0.10 -0.04 2.40 2.45 1curA4 GLN 14 HG3 0.02 0.02 0.10 -0.04 2.39 2.49 1curA4 GLN 14 HE21 -0.03 0.02 0.03 -0.04 6.97 6.95 1curA4 GLN 14 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 1curA4 VAL 15 H -0.22 0.45 -0.32 -0.55 8.24 7.60 1curA4 VAL 15 HA -0.13 0.06 0.50 -0.75 4.13 3.81 1curA4 VAL 15 HB -0.35 0.10 0.11 -0.04 2.12 1.94 1curA4 VAL 15 HG13 -0.13 0.00 -0.09 -0.04 0.97 0.71 1curA4 VAL 15 HG23 -0.82 0.00 -0.09 -0.04 0.95 -0.00 1curA4 LYS 16 H -0.14 0.26 -0.12 -0.55 8.42 7.88 1curA4 LYS 16 HA -0.06 0.04 0.38 -0.75 4.32 3.94 1curA4 LYS 16 HB2 -0.06 0.12 0.16 -0.04 1.87 2.05 1curA4 LYS 16 HB3 -0.04 -0.01 0.02 -0.04 1.79 1.72 1curA4 LYS 16 HG2 -0.05 0.02 0.01 -0.04 1.46 1.40 1curA4 LYS 16 HG3 -0.09 0.01 0.05 -0.04 1.46 1.38 1curA4 LYS 16 HD2 -0.05 -0.04 0.01 -0.04 1.69 1.57 1curA4 LYS 16 HD3 -0.03 0.01 0.00 -0.04 1.68 1.62 1curA4 LYS 16 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1curA4 LYS 16 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1curA4 ALA 17 H -0.07 0.48 -0.14 -0.55 8.40 8.12 1curA4 ALA 17 HA -0.04 0.03 0.46 -0.75 4.34 4.03 1curA4 ALA 17 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 1curA4 MET 18 H -0.08 0.70 -0.03 -0.55 8.47 8.52 1curA4 MET 18 HA -0.03 -0.01 0.27 -0.75 4.52 3.98 1curA4 MET 18 HB2 -0.08 0.09 0.16 -0.04 2.15 2.28 1curA4 MET 18 HB3 -0.04 -0.02 -0.04 -0.04 2.03 1.89 1curA4 MET 18 HG2 -0.10 -0.04 -0.00 -0.04 2.63 2.44 1curA4 MET 18 HG3 -0.13 0.03 0.07 -0.04 2.56 2.50 1curA4 MET 18 HE3 -0.13 -0.01 -0.17 -0.04 2.10 1.74 1curA4 LEU 19 H -0.06 0.67 -0.20 -0.55 8.37 8.23 1curA4 LEU 19 HA -0.07 -0.03 0.39 -0.75 4.35 3.89 1curA4 LEU 19 HB2 -0.04 0.10 0.10 -0.04 1.64 1.76 1curA4 LEU 19 HB3 -0.03 -0.05 0.01 -0.04 1.64 1.53 1curA4 LEU 19 HG -0.05 0.06 -0.02 -0.04 1.64 1.59 1curA4 LEU 19 HD13 -0.03 -0.03 -0.15 -0.04 0.93 0.68 1curA4 LEU 19 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.80 1curA4 GLU 20 H -0.04 0.54 -0.36 -0.55 8.60 8.20 1curA4 GLU 20 HA -0.03 -0.00 0.48 -0.75 4.29 3.99 1curA4 GLU 20 HB2 -0.03 0.18 0.17 -0.04 2.09 2.37 1curA4 GLU 20 HB3 -0.03 -0.10 0.14 -0.04 1.99 1.96 1curA4 GLU 20 HG2 -0.02 -0.08 0.06 -0.04 2.34 2.25 1curA4 GLU 20 HG3 -0.03 0.14 0.09 -0.04 2.34 2.50 1curA4 LYS 21 H -0.01 0.55 -0.45 -0.55 8.42 7.96 1curA4 LYS 21 HA -0.01 0.10 0.78 -0.75 4.32 4.44 1curA4 LYS 21 HB2 0.04 0.10 0.10 -0.04 1.87 2.07 1curA4 LYS 21 HB3 -0.02 -0.08 0.17 -0.04 1.79 1.81 1curA4 LYS 21 HG2 -0.12 -0.08 -0.00 -0.04 1.46 1.22 1curA4 LYS 21 HG3 -0.06 0.00 0.02 -0.04 1.46 1.39 1curA4 LYS 21 HD2 -0.05 -0.08 -0.09 -0.04 1.69 1.43 1curA4 LYS 21 HD3 -0.04 0.01 -0.41 -0.04 1.68 1.21 1curA4 LYS 21 HE2 -0.05 -0.03 -0.16 -0.04 2.99 2.71 1curA4 LYS 21 HE3 -0.03 0.17 -0.07 -0.04 2.99 3.02 1curA4 ASP 22 H -0.07 0.46 -0.27 -0.55 8.40 7.97 1curA4 ASP 22 HA -0.33 0.01 0.68 -0.75 4.63 4.23 1curA4 ASP 22 HB2 -0.71 -0.10 0.18 -0.04 2.71 2.04 1curA4 ASP 22 HB3 -0.20 0.05 0.23 -0.04 2.70 2.74 1curA4 THR 23 H -0.34 0.22 0.28 -0.55 8.28 7.88 1curA4 THR 23 HA -0.13 0.11 0.71 -0.75 4.39 4.32 1curA4 THR 23 HB -0.59 -0.13 -0.00 -0.04 4.32 3.56 1curA4 THR 23 HG23 -0.04 0.03 -0.14 -0.04 1.22 1.03 1curA4 GLY 24 H -0.27 0.09 0.05 -0.55 8.43 7.75 1curA4 GLY 24 HA2 -0.25 0.08 0.24 -0.51 4.01 3.57 1curA4 GLY 24 HA3 -0.01 0.15 0.61 -0.51 4.01 4.26 1curA4 LYS 25 H -0.08 0.78 0.31 -0.55 8.42 8.88 1curA4 LYS 25 HA -0.04 0.07 0.62 -0.75 4.32 4.21 1curA4 LYS 25 HB2 -0.03 -0.02 0.17 -0.04 1.87 1.94 1curA4 LYS 25 HB3 -0.03 0.01 0.02 -0.04 1.79 1.75 1curA4 LYS 25 HG2 -0.08 0.14 0.11 -0.04 1.46 1.58 1curA4 LYS 25 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.39 1curA4 LYS 25 HD2 -0.05 0.01 0.01 -0.04 1.69 1.62 1curA4 LYS 25 HD3 -0.08 -0.03 -0.12 -0.04 1.68 1.40 1curA4 LYS 25 HE2 -0.05 -0.00 -0.00 -0.04 2.99 2.89 1curA4 LYS 25 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.88 1curA4 VAL 26 H -0.02 0.15 0.16 -0.55 8.24 7.98 1curA4 VAL 26 HA -0.02 0.14 0.38 -0.75 4.13 3.89 1curA4 VAL 26 HB -0.01 -0.06 0.24 -0.04 2.12 2.24 1curA4 VAL 26 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.91 1curA4 VAL 26 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 1curA4 SER 27 H -0.01 0.60 0.37 -0.55 8.46 8.87 1curA4 SER 27 HA -0.01 0.03 0.44 -0.75 4.49 4.20 1curA4 SER 27 HB2 -0.01 -0.03 -0.05 -0.04 3.95 3.82 1curA4 SER 27 HB3 -0.00 -0.07 0.05 -0.04 3.93 3.87 1curA4 GLY 28 H -0.01 0.52 -0.07 -0.55 8.43 8.32 1curA4 GLY 28 HA2 -0.01 0.04 0.33 -0.51 4.01 3.87 1curA4 GLY 28 HA3 -0.00 -0.03 0.48 -0.51 4.01 3.95 1curA4 ASP 29 H -0.01 0.14 0.31 -0.55 8.40 8.29 1curA4 ASP 29 HA -0.01 0.13 0.64 -0.75 4.63 4.63 1curA4 ASP 29 HB2 -0.01 0.03 0.11 -0.04 2.71 2.80 1curA4 ASP 29 HB3 -0.00 -0.04 0.10 -0.04 2.70 2.72 1curA4 THR 30 H -0.01 0.45 -0.02 -0.55 8.28 8.14 1curA4 THR 30 HA -0.02 0.10 0.77 -0.75 4.39 4.48 1curA4 THR 30 HB -0.00 0.10 0.12 -0.04 4.32 4.49 1curA4 THR 30 HG23 0.00 -0.02 -0.21 -0.04 1.22 0.96 1curA4 VAL 31 H -0.01 0.75 0.41 -0.55 8.24 8.84 1curA4 VAL 31 HA -0.01 0.21 0.83 -0.75 4.13 4.40 1curA4 VAL 31 HB -0.04 0.01 0.09 -0.04 2.12 2.14 1curA4 VAL 31 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 1curA4 VAL 31 HG23 -0.11 0.01 -0.22 -0.04 0.95 0.59 1curA4 THR 32 H -0.00 0.51 0.24 -0.55 8.28 8.47 1curA4 THR 32 HA 0.04 0.16 1.09 -0.75 4.39 4.93 1curA4 THR 32 HB -0.01 -0.03 0.17 -0.04 4.32 4.42 1curA4 THR 32 HG23 0.01 0.03 -0.04 -0.04 1.22 1.17 1curA4 TYR 33 H 0.14 0.71 0.32 -0.55 8.29 8.91 1curA4 TYR 33 HA -0.01 0.03 0.59 -0.75 4.56 4.42 1curA4 TYR 33 HB2 -0.02 0.11 0.13 -0.04 3.06 3.23 1curA4 TYR 33 HB3 -0.03 0.01 0.10 -0.04 2.98 3.02 1curA4 TYR 33 HD2 -0.02 0.00 -0.11 -0.04 7.15 6.98 1curA4 TYR 33 HE2 -0.03 0.14 -0.17 -0.04 6.85 6.74 1curA4 SER 34 H 0.06 0.13 0.06 -0.55 8.46 8.15 1curA4 SER 34 HA 0.04 0.11 0.56 -0.75 4.49 4.45 1curA4 SER 34 HB2 -0.08 -0.02 0.10 -0.04 3.95 3.91 1curA4 SER 34 HB3 -0.02 -0.01 0.16 -0.04 3.93 4.02 1curA4 GLY 35 H 0.22 0.34 0.13 -0.55 8.43 8.58 1curA4 GLY 35 HA2 0.06 0.08 0.38 -0.51 4.01 4.02 1curA4 GLY 35 HA3 0.14 0.09 0.36 -0.51 4.01 4.09 1curA4 LYS 36 H 0.02 0.15 0.14 -0.55 8.42 8.18 1curA4 LYS 36 HA -0.05 0.16 0.60 -0.75 4.32 4.27 1curA4 LYS 36 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.94 1curA4 LYS 36 HB3 -0.03 0.01 0.07 -0.04 1.79 1.80 1curA4 LYS 36 HG2 -0.02 0.03 0.01 -0.04 1.46 1.44 1curA4 LYS 36 HG3 -0.03 0.09 -0.02 -0.04 1.46 1.45 1curA4 LYS 36 HD2 -0.00 -0.08 -0.19 -0.04 1.69 1.37 1curA4 LYS 36 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1curA4 LYS 36 HE2 -0.02 0.08 -0.07 -0.04 2.99 2.93 1curA4 LYS 36 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.88 1curA4 THR 37 H -0.00 0.04 -0.04 -0.55 8.28 7.73 1curA4 THR 37 HA -0.10 0.23 0.70 -0.75 4.39 4.46 1curA4 THR 37 HB -0.03 0.06 0.09 -0.04 4.32 4.40 1curA4 THR 37 HG23 -0.03 -0.00 0.01 -0.04 1.22 1.16 1curA4 VAL 38 H -0.28 0.77 0.07 -0.55 8.24 8.25 1curA4 VAL 38 HA -1.79 0.03 0.43 -0.75 4.13 2.04 1curA4 VAL 38 HB -0.40 0.06 -0.09 -0.04 2.12 1.65 1curA4 VAL 38 HG13 -0.49 -0.02 -0.12 -0.04 0.97 0.29 1curA4 VAL 38 HG23 -0.51 -0.02 -0.16 -0.04 0.95 0.21 1curA4 HIS 39 H -0.07 0.32 0.12 -0.55 8.41 8.24 1curA4 HIS 39 HA -0.17 0.15 0.60 -0.75 4.63 4.47 1curA4 HIS 39 HB2 -0.05 -0.04 0.01 -0.04 3.26 3.14 1curA4 HIS 39 HB3 0.03 0.05 0.19 -0.04 3.20 3.43 1curA4 HIS 39 HD2 -0.12 0.02 -0.04 -0.04 6.97 6.79 1curA4 HIS 39 HE1 -0.11 0.03 -0.11 -0.04 7.75 7.53 1curA4 VAL 40 H -0.29 0.69 0.27 -0.55 8.24 8.36 1curA4 VAL 40 HA -0.13 0.13 0.73 -0.75 4.13 4.10 1curA4 VAL 40 HB -0.35 -0.07 0.05 -0.04 2.12 1.71 1curA4 VAL 40 HG13 -0.19 0.00 -0.25 -0.04 0.97 0.49 1curA4 VAL 40 HG23 -0.14 0.03 -0.27 -0.04 0.95 0.53 1curA4 VAL 41 H -0.43 0.21 0.09 -0.55 8.24 7.56 1curA4 VAL 41 HA -0.26 0.24 0.76 -0.75 4.13 4.12 1curA4 VAL 41 HB -0.29 -0.08 0.14 -0.04 2.12 1.85 1curA4 VAL 41 HG13 -0.09 -0.01 -0.19 -0.04 0.97 0.64 1curA4 VAL 41 HG23 -0.43 0.05 -0.18 -0.04 0.95 0.35 1curA4 ALA 42 H -0.08 0.82 0.32 -0.55 8.40 8.91 1curA4 ALA 42 HA 0.00 0.17 0.90 -0.75 4.34 4.65 1curA4 ALA 42 HB3 -0.20 -0.01 -0.16 -0.04 1.41 1.00 1curA4 ALA 43 H 0.13 0.75 0.34 -0.55 8.40 9.07 1curA4 ALA 43 HA 0.15 -0.01 0.50 -0.75 4.34 4.23 1curA4 ALA 43 HB3 0.03 0.01 -0.02 -0.04 1.41 1.39 1curA4 ALA 44 H 0.05 0.36 0.23 -0.55 8.40 8.50 1curA4 ALA 44 HA 0.02 0.21 0.93 -0.75 4.34 4.74 1curA4 ALA 44 HB3 -0.15 -0.01 0.01 -0.04 1.41 1.22 1curA4 VAL 45 H -0.18 0.58 0.16 -0.55 8.24 8.25 1curA4 VAL 45 HA -0.08 0.09 0.24 -0.75 4.13 3.62 1curA4 VAL 45 HB -0.55 -0.05 -0.01 -0.04 2.12 1.47 1curA4 VAL 45 HG13 -0.81 0.02 -0.20 -0.04 0.97 -0.07 1curA4 VAL 45 HG23 -0.61 -0.00 -0.08 -0.04 0.95 0.21 1curA4 LEU 46 H 0.16 -0.01 -0.15 -0.55 8.37 7.82 1curA4 LEU 46 HA 0.10 0.24 0.48 -0.75 4.35 4.41 1curA4 LEU 46 HB2 0.42 -0.06 -0.02 -0.04 1.64 1.94 1curA4 LEU 46 HB3 0.26 0.06 0.01 -0.04 1.64 1.93 1curA4 LEU 46 HG 0.12 -0.11 -0.12 -0.04 1.64 1.49 1curA4 LEU 46 HD13 0.20 0.01 -0.04 -0.04 0.93 1.06 1curA4 LEU 46 HD23 0.18 0.07 -0.13 -0.04 0.89 0.97 1curA4 PRO 47 HA 0.03 0.04 0.35 -0.51 4.44 4.35 1curA4 PRO 47 HB2 0.05 -0.04 0.18 -0.04 2.28 2.43 1curA4 PRO 47 HB3 0.03 -0.00 0.10 -0.04 2.02 2.11 1curA4 PRO 47 HG2 0.05 -0.04 0.13 -0.04 2.03 2.13 1curA4 PRO 47 HG3 0.04 0.11 0.17 -0.04 2.03 2.32 1curA4 PRO 47 HD2 0.13 0.01 0.22 -0.04 3.68 3.99 1curA4 PRO 47 HD3 0.06 0.38 0.35 -0.04 3.65 4.40 1curA4 GLY 48 H -0.04 0.21 0.10 -0.55 8.43 8.16 1curA4 GLY 48 HA2 -0.14 -0.05 0.36 -0.51 4.01 3.67 1curA4 GLY 48 HA3 -0.35 0.12 0.67 -0.51 4.01 3.94 1curA4 PHE 49 H -0.14 0.63 0.02 -0.55 8.34 8.30 1curA4 PHE 49 HA -0.01 0.10 0.49 -0.75 4.62 4.45 1curA4 PHE 49 HB2 -0.05 -0.08 0.06 -0.04 3.15 3.04 1curA4 PHE 49 HB3 -0.04 0.05 0.04 -0.04 3.06 3.07 1curA4 PHE 49 HD2 0.00 0.03 -0.03 -0.04 7.28 7.25 1curA4 PHE 49 HE2 0.02 -0.00 -0.09 -0.04 7.38 7.26 1curA4 PHE 49 HZ 0.01 0.00 -0.08 -0.04 7.32 7.21 1curA4 PRO 50 HA 0.07 0.06 0.43 -0.51 4.44 4.49 1curA4 PRO 50 HB2 0.07 0.15 0.02 -0.04 2.28 2.49 1curA4 PRO 50 HB3 0.06 0.01 0.10 -0.04 2.02 2.15 1curA4 PRO 50 HG2 0.07 0.02 0.02 -0.04 2.03 2.10 1curA4 PRO 50 HG3 0.07 0.03 0.06 -0.04 2.03 2.15 1curA4 PRO 50 HD2 0.21 0.05 0.21 -0.04 3.68 4.10 1curA4 PRO 50 HD3 0.09 0.20 0.24 -0.04 3.65 4.13 1curA4 PHE 51 H 0.24 0.09 0.18 -0.55 8.34 8.29 1curA4 PHE 51 HA -0.11 0.03 0.59 -0.75 4.62 4.38 1curA4 PHE 51 HB2 -0.07 -0.02 0.14 -0.04 3.15 3.15 1curA4 PHE 51 HB3 -0.18 0.05 -0.03 -0.04 3.06 2.86 1curA4 PHE 51 HD2 -0.26 -0.01 0.05 -0.04 7.28 7.02 1curA4 PHE 51 HE2 -0.40 -0.01 0.00 -0.04 7.38 6.93 1curA4 PHE 51 HZ 0.18 0.03 0.01 -0.04 7.32 7.49 1curA4 PRO 52 HA -0.18 0.01 0.32 -0.51 4.44 4.09 1curA4 PRO 52 HB2 -0.28 -0.04 0.14 -0.04 2.28 2.06 1curA4 PRO 52 HB3 -0.17 -0.02 0.04 -0.04 2.02 1.82 1curA4 PRO 52 HG2 -0.05 -0.01 -0.27 -0.04 2.03 1.66 1curA4 PRO 52 HG3 -0.03 0.01 -0.14 -0.04 2.03 1.83 1curA4 PRO 52 HD2 0.01 0.14 0.16 -0.04 3.68 3.94 1curA4 PRO 52 HD3 0.01 0.09 -0.01 -0.04 3.65 3.71 1curA4 SER 53 H -0.10 0.54 0.13 -0.55 8.46 8.49 1curA4 SER 53 HA -0.02 0.12 0.28 -0.75 4.49 4.11 1curA4 SER 53 HB2 -0.00 -0.02 -0.12 -0.04 3.95 3.77 1curA4 SER 53 HB3 0.01 0.06 -0.02 -0.04 3.93 3.94 1curA4 PHE 54 H 0.14 0.25 0.24 -0.55 8.34 8.42 1curA4 PHE 54 HA -0.00 0.14 0.92 -0.75 4.62 4.92 1curA4 PHE 54 HB2 0.09 0.04 0.25 -0.04 3.15 3.49 1curA4 PHE 54 HB3 0.15 0.01 -0.01 -0.04 3.06 3.17 1curA4 PHE 54 HD2 0.16 0.13 -0.13 -0.04 7.28 7.40 1curA4 PHE 54 HE2 0.19 -0.01 -0.29 -0.04 7.38 7.23 1curA4 PHE 54 HZ -0.08 0.08 -0.06 -0.04 7.32 7.22 1curA4 GLU 55 H 0.05 0.32 0.10 -0.55 8.60 8.53 1curA4 GLU 55 HA -0.11 0.09 0.79 -0.75 4.29 4.31 1curA4 GLU 55 HB2 -0.30 -0.06 -0.02 -0.04 2.09 1.67 1curA4 GLU 55 HB3 -0.45 0.12 0.04 -0.04 1.99 1.66 1curA4 GLU 55 HG2 -1.59 0.03 -0.06 -0.04 2.34 0.69 1curA4 GLU 55 HG3 -0.37 0.03 -0.17 -0.04 2.34 1.78 1curA4 VAL 56 H -0.10 0.74 0.17 -0.55 8.24 8.50 1curA4 VAL 56 HA -0.01 0.15 0.91 -0.75 4.13 4.43 1curA4 VAL 56 HB -0.12 -0.05 -0.05 -0.04 2.12 1.86 1curA4 VAL 56 HG13 -0.23 0.01 -0.14 -0.04 0.97 0.57 1curA4 VAL 56 HG23 -0.02 0.01 -0.32 -0.04 0.95 0.58 1curA4 HIS 57 H 0.07 0.16 -0.04 -0.55 8.41 8.05 1curA4 HIS 57 HA -0.06 0.01 0.31 -0.75 4.63 4.14 1curA4 HIS 57 HB2 -0.05 0.04 0.11 -0.04 3.26 3.33 1curA4 HIS 57 HB3 -0.07 0.03 0.13 -0.04 3.20 3.25 1curA4 HIS 57 HD2 -0.04 0.02 0.04 -0.04 6.97 6.94 1curA4 HIS 57 HE1 -0.08 -0.08 0.01 -0.04 7.75 7.56 1curA4 ASP 58 H -0.12 0.15 0.30 -0.55 8.40 8.19 1curA4 ASP 58 HA 0.01 0.03 0.42 -0.75 4.63 4.34 1curA4 ASP 58 HB2 0.06 -0.02 0.08 -0.04 2.71 2.80 1curA4 ASP 58 HB3 -0.08 0.02 0.05 -0.04 2.70 2.65 1curA4 LYS 59 H -0.19 0.59 -0.15 -0.55 8.42 8.12 1curA4 LYS 59 HA -0.05 0.15 0.71 -0.75 4.32 4.38 1curA4 LYS 59 HB2 -0.13 0.02 -0.04 -0.04 1.87 1.67 1curA4 LYS 59 HB3 -0.06 -0.02 0.08 -0.04 1.79 1.75 1curA4 LYS 59 HG2 -0.11 -0.12 -0.30 -0.04 1.46 0.88 1curA4 LYS 59 HG3 -0.07 0.08 -0.16 -0.04 1.46 1.27 1curA4 LYS 59 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 1curA4 LYS 59 HD3 -0.04 0.16 -0.21 -0.04 1.68 1.54 1curA4 LYS 59 HE2 -0.04 -0.11 -0.23 -0.04 2.99 2.57 1curA4 LYS 59 HE3 -0.03 0.02 -0.13 -0.04 2.99 2.81 1curA4 LYS 60 H -0.05 0.33 0.11 -0.55 8.42 8.26 1curA4 LYS 60 HA -0.05 -0.02 0.83 -0.75 4.32 4.32 1curA4 LYS 60 HB2 -0.01 0.01 0.07 -0.04 1.87 1.90 1curA4 LYS 60 HB3 -0.03 0.03 -0.04 -0.04 1.79 1.70 1curA4 LYS 60 HG2 -0.18 -0.01 -0.12 -0.04 1.46 1.12 1curA4 LYS 60 HG3 -0.05 -0.04 -0.44 -0.04 1.46 0.89 1curA4 LYS 60 HD2 0.03 0.00 -0.06 -0.04 1.69 1.62 1curA4 LYS 60 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.54 1curA4 LYS 60 HE2 -0.07 -0.01 -0.10 -0.04 2.99 2.77 1curA4 LYS 60 HE3 0.06 0.03 -0.11 -0.04 2.99 2.92 1curA4 ASN 61 H 0.06 0.60 0.28 -0.55 8.53 8.93 1curA4 ASN 61 HA 0.12 0.05 0.47 -0.75 4.76 4.64 1curA4 ASN 61 HB2 -0.03 0.02 0.03 -0.04 2.88 2.86 1curA4 ASN 61 HB3 -0.13 0.18 0.36 -0.04 2.79 3.16 1curA4 ASN 61 HD21 0.03 -0.15 -0.33 -0.04 7.03 6.54 1curA4 ASN 61 HD22 0.05 -0.27 0.00 -0.04 7.74 7.48 1curA4 PRO 62 HA -0.06 0.16 0.41 -0.51 4.44 4.44 1curA4 PRO 62 HB2 -0.04 0.05 0.07 -0.04 2.28 2.32 1curA4 PRO 62 HB3 -0.06 0.03 0.03 -0.04 2.02 1.97 1curA4 PRO 62 HG2 0.01 -0.00 -0.21 -0.04 2.03 1.79 1curA4 PRO 62 HG3 -0.14 0.06 -0.09 -0.04 2.03 1.81 1curA4 PRO 62 HD2 0.08 0.05 0.00 -0.04 3.68 3.78 1curA4 PRO 62 HD3 -0.04 -0.04 -0.42 -0.04 3.65 3.11 1curA4 THR 63 H -0.03 0.26 0.26 -0.55 8.28 8.23 1curA4 THR 63 HA -0.02 0.19 0.94 -0.75 4.39 4.74 1curA4 THR 63 HB -0.02 -0.06 0.11 -0.04 4.32 4.31 1curA4 THR 63 HG23 -0.02 -0.02 -0.13 -0.04 1.22 1.01 1curA4 LEU 64 H 0.07 0.66 0.24 -0.55 8.37 8.79 1curA4 LEU 64 HA 0.04 0.31 1.01 -0.75 4.35 4.95 1curA4 LEU 64 HB2 0.09 0.00 0.14 -0.04 1.64 1.83 1curA4 LEU 64 HB3 0.05 -0.02 -0.12 -0.04 1.64 1.51 1curA4 LEU 64 HG 0.02 0.05 -0.11 -0.04 1.64 1.56 1curA4 LEU 64 HD13 0.07 -0.02 -0.34 -0.04 0.93 0.60 1curA4 LEU 64 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 1curA4 GLU 65 H 0.04 0.76 0.44 -0.55 8.60 9.30 1curA4 GLU 65 HA 0.04 0.22 1.01 -0.75 4.29 4.80 1curA4 GLU 65 HB2 0.03 -0.06 0.21 -0.04 2.09 2.22 1curA4 GLU 65 HB3 0.03 0.01 0.06 -0.04 1.99 2.04 1curA4 GLU 65 HG2 0.02 0.02 -0.04 -0.04 2.34 2.30 1curA4 GLU 65 HG3 0.02 0.00 -0.11 -0.04 2.34 2.21 1curA4 ILE 66 H 0.02 0.80 0.40 -0.55 8.25 8.93 1curA4 ILE 66 HA 0.02 0.11 0.80 -0.75 4.18 4.36 1curA4 ILE 66 HB -0.03 0.02 -0.11 -0.04 1.89 1.73 1curA4 ILE 66 HG12 -0.03 0.03 -0.23 -0.04 1.49 1.21 1curA4 ILE 66 HG13 0.02 -0.05 -0.66 -0.04 1.21 0.48 1curA4 ILE 66 HG23 -0.18 -0.01 -0.30 -0.04 0.93 0.40 1curA4 ILE 66 HD13 -0.02 -0.00 -0.18 -0.04 0.88 0.64 1curA4 PRO 67 HA -0.02 0.14 0.73 -0.51 4.44 4.78 1curA4 PRO 67 HB2 -0.02 0.09 -0.01 -0.04 2.28 2.29 1curA4 PRO 67 HB3 0.00 -0.01 0.04 -0.04 2.02 2.01 1curA4 PRO 67 HG2 -0.04 0.09 0.10 -0.04 2.03 2.14 1curA4 PRO 67 HG3 0.05 -0.11 -0.01 -0.04 2.03 1.92 1curA4 PRO 67 HD2 -0.04 0.11 0.20 -0.04 3.68 3.90 1curA4 PRO 67 HD3 0.06 0.12 0.06 -0.04 3.65 3.85 1curA4 ALA 68 H -0.04 0.67 0.12 -0.55 8.40 8.60 1curA4 ALA 68 HA -0.15 0.10 0.28 -0.75 4.34 3.82 1curA4 ALA 68 HB3 -0.04 -0.03 0.01 -0.04 1.41 1.31 1curA4 GLY 69 H -0.19 0.70 0.25 -0.55 8.43 8.65 1curA4 GLY 69 HA2 -0.09 -0.02 0.31 -0.51 4.01 3.70 1curA4 GLY 69 HA3 -0.07 0.01 0.39 -0.51 4.01 3.84 1curA4 ALA 70 H -0.13 0.36 -0.56 -0.55 8.40 7.52 1curA4 ALA 70 HA -0.07 -0.08 0.53 -0.75 4.34 3.96 1curA4 ALA 70 HB3 -0.16 0.02 0.10 -0.04 1.41 1.32 1curA4 THR 71 H -0.09 0.46 0.30 -0.55 8.28 8.40 1curA4 THR 71 HA -0.44 0.17 0.82 -0.75 4.39 4.19 1curA4 THR 71 HB -0.06 -0.08 0.18 -0.04 4.32 4.32 1curA4 THR 71 HG23 -0.14 -0.01 -0.11 -0.04 1.22 0.92 1curA4 VAL 72 H -0.37 0.78 0.39 -0.55 8.24 8.48 1curA4 VAL 72 HA -0.27 0.16 0.74 -0.75 4.13 4.01 1curA4 VAL 72 HB -0.09 -0.04 0.13 -0.04 2.12 2.08 1curA4 VAL 72 HG13 -0.11 -0.01 -0.17 -0.04 0.97 0.64 1curA4 VAL 72 HG23 -0.30 0.03 -0.08 -0.04 0.95 0.55 1curA4 ASP 73 H -0.22 0.80 0.21 -0.55 8.40 8.64 1curA4 ASP 73 HA -0.22 0.22 0.78 -0.75 4.63 4.65 1curA4 ASP 73 HB2 -0.05 -0.01 -0.05 -0.04 2.71 2.57 1curA4 ASP 73 HB3 -0.02 -0.02 -0.10 -0.04 2.70 2.52 1curA4 VAL 74 H -0.64 0.64 0.13 -0.55 8.24 7.82 1curA4 VAL 74 HA -0.51 0.16 0.76 -0.75 4.13 3.79 1curA4 VAL 74 HB -1.95 -0.04 0.14 -0.04 2.12 0.23 1curA4 VAL 74 HG13 -1.20 -0.00 -0.18 -0.04 0.97 -0.46 1curA4 VAL 74 HG23 -0.76 0.00 -0.15 -0.04 0.95 0.00 1curA4 THR 75 H -0.31 0.73 0.27 -0.55 8.28 8.43 1curA4 THR 75 HA 0.02 0.14 0.82 -0.75 4.39 4.61 1curA4 THR 75 HB -0.23 -0.01 0.09 -0.04 4.32 4.13 1curA4 THR 75 HG23 -0.00 -0.01 -0.12 -0.04 1.22 1.05 1curA4 PHE 76 H 0.21 0.73 0.31 -0.55 8.34 9.03 1curA4 PHE 76 HA -0.10 0.14 0.56 -0.75 4.62 4.47 1curA4 PHE 76 HB2 -0.05 -0.01 0.15 -0.04 3.15 3.20 1curA4 PHE 76 HB3 -0.00 -0.03 -0.12 -0.04 3.06 2.86 1curA4 PHE 76 HD2 -0.04 -0.00 -0.22 -0.04 7.28 6.98 1curA4 PHE 76 HE2 0.24 -0.04 -0.22 -0.04 7.38 7.31 1curA4 PHE 76 HZ 0.43 0.03 -0.59 -0.04 7.32 7.15 1curA4 ILE 77 H 0.11 0.48 0.15 -0.55 8.25 8.43 1curA4 ILE 77 HA 0.07 0.24 0.40 -0.75 4.18 4.14 1curA4 ILE 77 HB 0.07 0.03 0.12 -0.04 1.89 2.06 1curA4 ILE 77 HG12 0.03 -0.11 -0.10 -0.04 1.49 1.27 1curA4 ILE 77 HG13 0.06 0.15 -0.02 -0.04 1.21 1.36 1curA4 ILE 77 HG23 0.25 -0.04 -0.12 -0.04 0.93 0.98 1curA4 ILE 77 HD13 -0.02 0.02 -0.21 -0.04 0.88 0.63 1curA4 ASN 78 H -0.24 0.60 0.05 -0.55 8.53 8.40 1curA4 ASN 78 HA -0.08 -0.03 1.00 -0.75 4.76 4.89 1curA4 ASN 78 HB2 -0.37 -0.04 0.06 -0.04 2.88 2.49 1curA4 ASN 78 HB3 -0.75 0.02 0.07 -0.04 2.79 2.10 1curA4 ASN 78 HD21 -0.17 -0.04 -0.12 -0.04 7.03 6.65 1curA4 ASN 78 HD22 0.04 0.15 0.01 -0.04 7.74 7.90 1curA4 THR 79 H 0.02 0.32 0.01 -0.55 8.28 8.08 1curA4 THR 79 HA -0.08 0.12 0.40 -0.75 4.39 4.08 1curA4 THR 79 HB -0.21 0.02 0.03 -0.04 4.32 4.12 1curA4 THR 79 HG23 -0.58 0.06 0.06 -0.04 1.22 0.73 1curA4 ASN 80 H 0.08 0.06 -0.01 -0.55 8.53 8.11 1curA4 ASN 80 HA 0.04 0.28 0.72 -0.75 4.76 5.05 1curA4 ASN 80 HB2 0.02 0.09 -0.04 -0.04 2.88 2.92 1curA4 ASN 80 HB3 0.34 -0.09 0.14 -0.04 2.79 3.14 1curA4 ASN 80 HD21 -0.10 0.56 0.24 -0.04 7.03 7.68 1curA4 ASN 80 HD22 -0.06 -0.14 0.03 -0.04 7.74 7.53 1curA4 LYS 81 H 0.14 0.04 -0.08 -0.55 8.42 7.96 1curA4 LYS 81 HA 0.04 0.02 0.16 -0.75 4.32 3.79 1curA4 LYS 81 HB2 0.05 0.18 0.26 -0.04 1.87 2.33 1curA4 LYS 81 HB3 0.02 -0.05 0.05 -0.04 1.79 1.76 1curA4 LYS 81 HG2 -0.04 0.03 -0.24 -0.04 1.46 1.17 1curA4 LYS 81 HG3 -0.04 0.04 -0.78 -0.04 1.46 0.64 1curA4 LYS 81 HD2 -0.03 -0.02 -0.15 -0.04 1.69 1.44 1curA4 LYS 81 HD3 -0.10 -0.04 -0.31 -0.04 1.68 1.20 1curA4 LYS 81 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1curA4 LYS 81 HE3 -0.02 -0.13 -0.06 -0.04 2.99 2.74 1curA4 GLY 82 H 0.01 0.19 -0.01 -0.55 8.43 8.07 1curA4 GLY 82 HA2 -0.10 0.02 0.36 -0.51 4.01 3.79 1curA4 GLY 82 HA3 -0.11 0.11 0.49 -0.51 4.01 4.00 1curA4 PHE 83 H 0.23 0.69 -0.14 -0.55 8.34 8.56 1curA4 PHE 83 HA -0.10 0.06 0.43 -0.75 4.62 4.25 1curA4 PHE 83 HB2 -0.21 0.03 0.12 -0.04 3.15 3.05 1curA4 PHE 83 HB3 -0.53 -0.04 -0.07 -0.04 3.06 2.38 1curA4 PHE 83 HD2 0.13 0.08 0.02 -0.04 7.28 7.47 1curA4 PHE 83 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 1curA4 PHE 83 HZ -0.09 -0.01 -0.02 -0.04 7.32 7.16 1curA4 GLY 84 H -0.01 0.23 0.05 -0.55 8.43 8.16 1curA4 GLY 84 HA2 0.09 0.27 0.32 -0.51 4.01 4.19 1curA4 GLY 84 HA3 0.13 0.05 0.23 -0.51 4.01 3.92 1curA4 HIS 85 H 0.17 0.51 -0.02 -0.55 8.41 8.53 1curA4 HIS 85 HA 0.32 -0.07 0.27 -0.75 4.63 4.41 1curA4 HIS 85 HB2 0.18 -0.04 0.05 -0.04 3.26 3.41 1curA4 HIS 85 HB3 0.32 0.09 -0.01 -0.04 3.20 3.56 1curA4 HIS 85 HD2 0.10 -0.03 0.07 -0.04 6.97 7.07 1curA4 HIS 85 HE1 -0.17 -0.01 -0.03 -0.04 7.75 7.50 1curA4 SER 86 H 0.42 0.02 0.25 -0.55 8.46 8.60 1curA4 SER 86 HA 0.28 0.09 0.83 -0.75 4.49 4.94 1curA4 SER 86 HB2 -0.09 0.07 0.15 -0.04 3.95 4.04 1curA4 SER 86 HB3 -0.39 -0.01 0.25 -0.04 3.93 3.74 1curA4 PHE 87 H 0.17 0.24 0.20 -0.55 8.34 8.40 1curA4 PHE 87 HA 0.15 0.22 0.61 -0.75 4.62 4.84 1curA4 PHE 87 HB2 -1.32 0.03 -0.14 -0.04 3.15 1.68 1curA4 PHE 87 HB3 -0.47 -0.05 0.05 -0.04 3.06 2.55 1curA4 PHE 87 HD2 -0.69 -0.03 -0.32 -0.04 7.28 6.20 1curA4 PHE 87 HE2 -0.77 0.01 -0.21 -0.04 7.38 6.37 1curA4 PHE 87 HZ -1.51 0.04 -0.21 -0.04 7.32 5.60 1curA4 ASP 88 H -0.09 0.67 0.21 -0.55 8.40 8.63 1curA4 ASP 88 HA -0.07 0.03 1.08 -0.75 4.63 4.91 1curA4 ASP 88 HB2 -0.05 0.06 0.05 -0.04 2.71 2.73 1curA4 ASP 88 HB3 -0.07 0.04 0.01 -0.04 2.70 2.64 1curA4 ILE 89 H -0.10 0.67 0.33 -0.55 8.25 8.60 1curA4 ILE 89 HA -0.00 0.25 0.87 -0.75 4.18 4.55 1curA4 ILE 89 HB -0.51 -0.13 0.15 -0.04 1.89 1.36 1curA4 ILE 89 HG12 0.12 0.05 -0.20 -0.04 1.49 1.42 1curA4 ILE 89 HG13 0.18 -0.07 -0.24 -0.04 1.21 1.04 1curA4 ILE 89 HG23 -0.64 0.02 -0.10 -0.04 0.93 0.17 1curA4 ILE 89 HD13 -0.16 -0.00 -0.17 -0.04 0.88 0.51 1curA4 THR 90 H 0.10 0.84 0.45 -0.55 8.28 9.12 1curA4 THR 90 HA 0.10 0.00 0.55 -0.75 4.39 4.28 1curA4 THR 90 HB 0.02 0.00 0.01 -0.04 4.32 4.32 1curA4 THR 90 HG23 0.06 0.05 -0.07 -0.04 1.22 1.22 1curA4 LYS 91 H 0.11 0.17 0.20 -0.55 8.42 8.34 1curA4 LYS 91 HA 0.29 0.10 0.87 -0.75 4.32 4.82 1curA4 LYS 91 HB2 0.03 -0.01 0.03 -0.04 1.87 1.88 1curA4 LYS 91 HB3 -0.01 0.09 0.18 -0.04 1.79 2.00 1curA4 LYS 91 HG2 -0.19 0.13 -0.17 -0.04 1.46 1.18 1curA4 LYS 91 HG3 0.09 -0.13 -0.26 -0.04 1.46 1.12 1curA4 LYS 91 HD2 -0.07 -0.04 -0.06 -0.04 1.69 1.47 1curA4 LYS 91 HD3 -0.06 -0.04 -0.02 -0.04 1.68 1.52 1curA4 LYS 91 HE2 -0.30 0.00 0.09 -0.04 2.99 2.75 1curA4 LYS 91 HE3 -1.37 0.11 -0.05 -0.04 2.99 1.65 1curA4 LYS 92 H 0.11 0.01 0.12 -0.55 8.42 8.10 1curA4 LYS 92 HA -0.04 0.04 0.61 -0.75 4.32 4.17 1curA4 LYS 92 HB2 0.10 0.02 0.06 -0.04 1.87 2.01 1curA4 LYS 92 HB3 -0.02 0.08 0.04 -0.04 1.79 1.85 1curA4 LYS 92 HG2 0.02 -0.06 -0.01 -0.04 1.46 1.36 1curA4 LYS 92 HG3 0.05 -0.03 0.05 -0.04 1.46 1.49 1curA4 LYS 92 HD2 0.00 -0.07 0.01 -0.04 1.69 1.59 1curA4 LYS 92 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 1curA4 LYS 92 HE2 0.05 0.16 -0.15 -0.04 2.99 3.01 1curA4 LYS 92 HE3 0.06 -0.05 -0.01 -0.04 2.99 2.95 1curA4 GLY 93 H -0.28 0.05 0.14 -0.55 8.43 7.79 1curA4 GLY 93 HA2 -1.72 0.09 0.46 -0.51 4.01 2.34 1curA4 GLY 93 HA3 -0.62 0.02 0.29 -0.51 4.01 3.18 1curA4 PRO 94 HA -1.49 0.02 0.29 -0.51 4.44 2.76 1curA4 PRO 94 HB2 -0.47 0.04 0.01 -0.04 2.28 1.81 1curA4 PRO 94 HB3 -0.94 0.04 0.06 -0.04 2.02 1.14 1curA4 PRO 94 HG2 -0.17 0.02 -0.03 -0.04 2.03 1.82 1curA4 PRO 94 HG3 -0.04 0.04 0.02 -0.04 2.03 2.01 1curA4 PRO 94 HD2 -0.25 0.06 0.17 -0.04 3.68 3.62 1curA4 PRO 94 HD3 -0.17 0.15 0.11 -0.04 3.65 3.70 1curA4 PRO 95 HA -0.46 0.03 0.36 -0.51 4.44 3.86 1curA4 PRO 95 HB2 -0.16 0.10 -0.03 -0.04 2.28 2.15 1curA4 PRO 95 HB3 -0.18 0.02 0.09 -0.04 2.02 1.91 1curA4 PRO 95 HG2 -0.16 -0.00 0.06 -0.04 2.03 1.89 1curA4 PRO 95 HG3 -0.12 -0.01 0.07 -0.04 2.03 1.92 1curA4 PRO 95 HD2 -0.20 0.10 0.29 -0.04 3.68 3.83 1curA4 PRO 95 HD3 -0.18 0.06 0.15 -0.04 3.65 3.64 1curA4 TYR 96 H -0.36 0.15 0.05 -0.55 8.29 7.58 1curA4 TYR 96 HA -0.10 0.18 0.60 -0.75 4.56 4.48 1curA4 TYR 96 HB2 -0.10 -0.08 -0.36 -0.04 3.06 2.48 1curA4 TYR 96 HB3 -0.06 0.01 -0.09 -0.04 2.98 2.80 1curA4 TYR 96 HD2 -0.21 0.08 -0.16 -0.04 7.15 6.81 1curA4 TYR 96 HE2 -0.50 0.05 -0.23 -0.04 6.85 6.13 1curA4 ALA 97 H 0.06 0.15 0.10 -0.55 8.40 8.17 1curA4 ALA 97 HA -0.01 0.10 0.56 -0.75 4.34 4.24 1curA4 ALA 97 HB3 0.01 0.00 0.15 -0.04 1.41 1.53 1curA4 VAL 98 H 0.01 0.15 0.16 -0.55 8.24 8.01 1curA4 VAL 98 HA 0.04 0.02 0.50 -0.75 4.13 3.93 1curA4 VAL 98 HB 0.01 -0.02 0.16 -0.04 2.12 2.22 1curA4 VAL 98 HG13 0.02 0.00 -0.06 -0.04 0.97 0.90 1curA4 VAL 98 HG23 0.01 0.03 0.07 -0.04 0.95 1.02 1curA4 MET 99 H 0.02 0.04 -0.11 -0.55 8.47 7.87 1curA4 MET 99 HA 0.02 0.15 0.63 -0.75 4.52 4.57 1curA4 MET 99 HB2 0.01 -0.04 0.07 -0.04 2.15 2.15 1curA4 MET 99 HB3 0.02 0.07 -0.03 -0.04 2.03 2.04 1curA4 MET 99 HG2 0.01 0.03 0.01 -0.04 2.63 2.63 1curA4 MET 99 HG3 0.01 0.05 0.01 -0.04 2.56 2.59 1curA4 MET 99 HE3 0.00 0.02 -0.01 -0.04 2.10 2.07 1curA4 PRO 100 HA 0.05 0.16 0.17 -0.51 4.44 4.30 1curA4 PRO 100 HB2 0.05 -0.07 0.15 -0.04 2.28 2.37 1curA4 PRO 100 HB3 0.05 0.13 -0.04 -0.04 2.02 2.12 1curA4 PRO 100 HG2 0.05 -0.05 0.14 -0.04 2.03 2.13 1curA4 PRO 100 HG3 0.06 0.15 0.15 -0.04 2.03 2.35 1curA4 PRO 100 HD2 0.03 0.04 0.18 -0.04 3.68 3.89 1curA4 PRO 100 HD3 0.03 0.15 0.29 -0.04 3.65 4.08 1curA4 VAL 101 H 0.04 0.61 0.19 -0.55 8.24 8.53 1curA4 VAL 101 HA 0.03 0.05 0.59 -0.75 4.13 4.04 1curA4 VAL 101 HB 0.03 0.01 0.21 -0.04 2.12 2.32 1curA4 VAL 101 HG13 0.01 0.01 0.03 -0.04 0.97 0.98 1curA4 VAL 101 HG23 0.01 0.02 -0.05 -0.04 0.95 0.90 1curA4 ILE 102 H 0.03 0.59 -0.27 -0.55 8.25 8.05 1curA4 ILE 102 HA 0.04 0.12 0.38 -0.75 4.18 3.96 1curA4 ILE 102 HB -0.01 0.00 -0.16 -0.04 1.89 1.69 1curA4 ILE 102 HG12 0.03 0.03 -0.00 -0.04 1.49 1.50 1curA4 ILE 102 HG13 0.02 -0.03 0.12 -0.04 1.21 1.28 1curA4 ILE 102 HG23 -0.00 -0.04 -0.23 -0.04 0.93 0.62 1curA4 ILE 102 HD13 0.00 -0.02 -0.20 -0.04 0.88 0.62 1curA4 ASP 103 H 0.02 -0.02 -0.03 -0.55 8.40 7.83 1curA4 ASP 103 HA 0.01 -0.08 0.14 -0.75 4.63 3.96 1curA4 ASP 103 HB2 0.02 0.01 0.01 -0.04 2.71 2.70 1curA4 ASP 103 HB3 0.02 -0.00 -0.00 -0.04 2.70 2.67 1curA4 PRO 104 HA 0.02 -0.01 0.33 -0.51 4.44 4.27 1curA4 PRO 104 HB2 0.03 0.09 0.02 -0.04 2.28 2.38 1curA4 PRO 104 HB3 0.03 0.00 0.09 -0.04 2.02 2.10 1curA4 PRO 104 HG2 0.04 -0.02 -0.02 -0.04 2.03 1.99 1curA4 PRO 104 HG3 0.03 0.02 0.05 -0.04 2.03 2.09 1curA4 PRO 104 HD2 0.03 0.11 0.28 -0.04 3.68 4.05 1curA4 PRO 104 HD3 0.02 0.07 0.23 -0.04 3.65 3.93 1curA4 ILE 105 H 0.01 0.22 0.16 -0.55 8.25 8.10 1curA4 ILE 105 HA -0.00 0.20 0.77 -0.75 4.18 4.39 1curA4 ILE 105 HB -0.02 -0.07 -0.02 -0.04 1.89 1.73 1curA4 ILE 105 HG12 -0.01 -0.09 -0.50 -0.04 1.49 0.85 1curA4 ILE 105 HG13 -0.04 -0.07 -0.18 -0.04 1.21 0.88 1curA4 ILE 105 HG23 -0.07 0.05 -0.31 -0.04 0.93 0.55 1curA4 ILE 105 HD13 -0.03 0.06 -0.19 -0.04 0.88 0.68 1curA4 VAL 106 H -0.06 0.73 0.32 -0.55 8.24 8.69 1curA4 VAL 106 HA 0.03 0.11 0.84 -0.75 4.13 4.36 1curA4 VAL 106 HB -0.17 0.02 0.12 -0.04 2.12 2.04 1curA4 VAL 106 HG13 0.16 -0.00 -0.02 -0.04 0.97 1.06 1curA4 VAL 106 HG23 0.19 -0.01 -0.06 -0.04 0.95 1.02 1curA4 ALA 107 H -0.41 0.23 0.24 -0.55 8.40 7.92 1curA4 ALA 107 HA -0.13 0.19 0.84 -0.75 4.34 4.48 1curA4 ALA 107 HB3 -0.48 0.01 0.05 -0.04 1.41 0.95 1curA4 GLY 108 H -0.23 0.31 0.22 -0.55 8.43 8.19 1curA4 GLY 108 HA2 -0.38 0.15 0.45 -0.51 4.01 3.72 1curA4 GLY 108 HA3 -0.19 0.02 0.55 -0.51 4.01 3.87 1curA4 THR 109 H -0.24 0.56 0.25 -0.55 8.28 8.30 1curA4 THR 109 HA 0.17 0.18 0.76 -0.75 4.39 4.75 1curA4 THR 109 HB -0.11 0.04 -0.12 -0.04 4.32 4.09 1curA4 THR 109 HG23 -0.60 0.02 -0.17 -0.04 1.22 0.43 1curA4 GLY 110 H 0.22 0.17 -0.22 -0.55 8.43 8.06 1curA4 GLY 110 HA2 -0.49 0.05 0.34 -0.51 4.01 3.41 1curA4 GLY 110 HA3 -0.06 -0.01 0.31 -0.51 4.01 3.74 1curA4 PHE 111 H -0.17 0.44 0.03 -0.55 8.34 8.09 1curA4 PHE 111 HA 0.21 0.06 0.03 -0.75 4.62 4.17 1curA4 PHE 111 HB2 0.22 0.09 0.18 -0.04 3.15 3.59 1curA4 PHE 111 HB3 0.14 0.13 0.06 -0.04 3.06 3.35 1curA4 PHE 111 HD2 0.10 0.15 -0.10 -0.04 7.28 7.39 1curA4 PHE 111 HE2 0.04 -0.04 -0.13 -0.04 7.38 7.20 1curA4 PHE 111 HZ 0.03 0.03 -0.10 -0.04 7.32 7.24 1curA4 SER 112 H 0.12 0.53 -0.12 -0.55 8.46 8.44 1curA4 SER 112 HA -1.18 0.02 0.29 -0.75 4.49 2.87 1curA4 SER 112 HB2 -0.69 0.02 -0.04 -0.04 3.95 3.19 1curA4 SER 112 HB3 -0.52 -0.13 -0.01 -0.04 3.93 3.22 1curA4 PRO 113 HA 0.10 0.06 0.20 -0.51 4.44 4.29 1curA4 PRO 113 HB2 -0.07 -0.02 -0.06 -0.04 2.28 2.08 1curA4 PRO 113 HB3 0.02 -0.02 -0.02 -0.04 2.02 1.96 1curA4 PRO 113 HG2 -0.12 0.19 0.08 -0.04 2.03 2.14 1curA4 PRO 113 HG3 0.10 0.02 0.02 -0.04 2.03 2.13 1curA4 PRO 113 HD2 -0.41 0.11 -0.00 -0.04 3.68 3.33 1curA4 PRO 113 HD3 -1.17 0.07 0.13 -0.04 3.65 2.64 1curA4 VAL 114 H 0.03 0.15 -0.01 -0.55 8.24 7.87 1curA4 VAL 114 HA -0.00 0.11 0.65 -0.75 4.13 4.14 1curA4 VAL 114 HB 0.01 -0.01 0.13 -0.04 2.12 2.22 1curA4 VAL 114 HG13 -0.01 -0.01 0.00 -0.04 0.97 0.91 1curA4 VAL 114 HG23 0.02 0.04 -0.36 -0.04 0.95 0.61 1curA4 PRO 115 HA -0.03 0.07 0.36 -0.51 4.44 4.33 1curA4 PRO 115 HB2 -0.17 0.19 -0.10 -0.04 2.28 2.15 1curA4 PRO 115 HB3 -0.09 -0.05 -0.13 -0.04 2.02 1.70 1curA4 PRO 115 HG2 -0.17 -0.11 0.08 -0.04 2.03 1.79 1curA4 PRO 115 HG3 -0.07 0.01 -0.09 -0.04 2.03 1.84 1curA4 PRO 115 HD2 -0.08 0.06 0.05 -0.04 3.68 3.66 1curA4 PRO 115 HD3 -0.05 0.33 -0.32 -0.04 3.65 3.55 1curA4 LYS 116 H -0.06 0.24 0.17 -0.55 8.42 8.21 1curA4 LYS 116 HA -0.03 0.15 0.65 -0.75 4.32 4.34 1curA4 LYS 116 HB2 -0.01 0.02 0.06 -0.04 1.87 1.89 1curA4 LYS 116 HB3 -0.01 -0.06 0.16 -0.04 1.79 1.84 1curA4 LYS 116 HG2 -0.01 0.12 -0.08 -0.04 1.46 1.44 1curA4 LYS 116 HG3 -0.01 -0.04 -0.26 -0.04 1.46 1.11 1curA4 LYS 116 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1curA4 LYS 116 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 1curA4 LYS 116 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1curA4 LYS 116 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1curA4 ASP 117 H -0.02 0.10 0.14 -0.55 8.40 8.08 1curA4 ASP 117 HA -0.03 0.10 0.32 -0.75 4.63 4.27 1curA4 ASP 117 HB2 0.00 0.04 0.15 -0.04 2.71 2.87 1curA4 ASP 117 HB3 0.01 -0.01 0.12 -0.04 2.70 2.78 1curA4 GLY 118 H 0.05 0.14 0.17 -0.55 8.43 8.25 1curA4 GLY 118 HA2 0.15 -0.04 0.47 -0.51 4.01 4.08 1curA4 GLY 118 HA3 0.08 0.10 0.50 -0.51 4.01 4.18 1curA4 LYS 119 H 0.01 0.53 -0.54 -0.55 8.42 7.86 1curA4 LYS 119 HA 0.15 0.13 0.73 -0.75 4.32 4.57 1curA4 LYS 119 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.85 1curA4 LYS 119 HB3 0.03 -0.00 0.07 -0.04 1.79 1.85 1curA4 LYS 119 HG2 0.06 -0.00 0.00 -0.04 1.46 1.48 1curA4 LYS 119 HG3 0.03 0.10 0.05 -0.04 1.46 1.60 1curA4 LYS 119 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 1curA4 LYS 119 HD3 0.03 0.01 -0.01 -0.04 1.68 1.66 1curA4 LYS 119 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.96 1curA4 LYS 119 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 1curA4 PHE 120 H 0.19 0.67 0.13 -0.55 8.34 8.77 1curA4 PHE 120 HA 0.03 0.16 0.71 -0.75 4.62 4.77 1curA4 PHE 120 HB2 0.05 -0.13 -0.39 -0.04 3.15 2.64 1curA4 PHE 120 HB3 0.05 0.05 -0.26 -0.04 3.06 2.86 1curA4 PHE 120 HD2 0.03 -0.01 -0.37 -0.04 7.28 6.89 1curA4 PHE 120 HE2 0.03 -0.03 -0.07 -0.04 7.38 7.27 1curA4 PHE 120 HZ 0.03 0.01 -0.02 -0.04 7.32 7.30 1curA4 GLY 121 H -0.07 0.23 0.03 -0.55 8.43 8.07 1curA4 GLY 121 HA2 -0.00 0.08 0.54 -0.51 4.01 4.11 1curA4 GLY 121 HA3 -0.07 0.14 0.33 -0.51 4.01 3.90 1curA4 TYR 122 H -0.00 0.63 0.43 -0.55 8.29 8.80 1curA4 TYR 122 HA -0.08 0.20 0.78 -0.75 4.56 4.69 1curA4 TYR 122 HB2 0.02 0.14 0.11 -0.04 3.06 3.29 1curA4 TYR 122 HB3 0.03 -0.06 -0.07 -0.04 2.98 2.84 1curA4 TYR 122 HD2 0.05 -0.01 -0.25 -0.04 7.15 6.90 1curA4 TYR 122 HE2 0.05 0.05 -0.28 -0.04 6.85 6.63 1curA4 THR 123 H 0.21 0.39 0.19 -0.55 8.28 8.52 1curA4 THR 123 HA 0.04 0.33 0.68 -0.75 4.39 4.69 1curA4 THR 123 HB -0.05 -0.08 0.03 -0.04 4.32 4.18 1curA4 THR 123 HG23 -0.17 -0.01 -0.19 -0.04 1.22 0.81 1curA4 ASP 124 H 0.23 0.45 0.14 -0.55 8.40 8.67 1curA4 ASP 124 HA 0.09 0.31 0.84 -0.75 4.63 5.12 1curA4 ASP 124 HB2 0.22 -0.01 0.13 -0.04 2.71 3.01 1curA4 ASP 124 HB3 0.11 -0.01 0.02 -0.04 2.70 2.78 1curA4 PHE 125 H 0.10 0.52 0.12 -0.55 8.34 8.52 1curA4 PHE 125 HA 0.09 0.13 0.96 -0.75 4.62 5.04 1curA4 PHE 125 HB2 0.09 0.05 0.13 -0.04 3.15 3.38 1curA4 PHE 125 HB3 0.14 -0.04 0.01 -0.04 3.06 3.13 1curA4 PHE 125 HD2 -0.05 0.09 -0.12 -0.04 7.28 7.16 1curA4 PHE 125 HE2 -0.44 -0.03 -0.16 -0.04 7.38 6.71 1curA4 PHE 125 HZ -0.26 -0.02 -0.22 -0.04 7.32 6.78 1curA4 THR 126 H 0.20 0.14 0.21 -0.55 8.28 8.29 1curA4 THR 126 HA -0.10 0.33 0.92 -0.75 4.39 4.78 1curA4 THR 126 HB 0.07 -0.04 0.06 -0.04 4.32 4.37 1curA4 THR 126 HG23 -0.12 0.02 -0.08 -0.04 1.22 1.00 1curA4 TRP 127 H -0.11 0.80 0.36 -0.55 7.97 8.48 1curA4 TRP 127 HA -0.08 0.07 0.59 -0.75 4.62 4.44 1curA4 TRP 127 HB2 0.01 0.03 -0.16 -0.04 3.23 3.06 1curA4 TRP 127 HB3 -0.18 -0.01 -0.05 -0.04 3.23 2.95 1curA4 TRP 127 HD1 0.01 -0.01 0.06 -0.04 7.22 7.24 1curA4 TRP 127 HE1 -0.00 0.03 -0.04 -0.04 10.20 10.14 1curA4 TRP 127 HE3 -0.17 -0.00 -0.15 -0.04 7.59 7.23 1curA4 TRP 127 HZ2 -0.46 0.02 -0.04 -0.04 7.44 6.92 1curA4 TRP 127 HZ3 -0.23 0.00 -0.15 -0.04 7.13 6.72 1curA4 TRP 127 HH2 -1.27 0.06 -0.12 -0.04 7.19 5.82 1curA4 HIS 128 H -0.08 0.19 0.07 -0.55 8.41 8.05 1curA4 HIS 128 HA -0.37 0.42 0.82 -0.75 4.63 4.74 1curA4 HIS 128 HB2 -0.09 -0.07 0.15 -0.04 3.26 3.21 1curA4 HIS 128 HB3 -0.17 0.03 0.02 -0.04 3.20 3.04 1curA4 HIS 128 HD2 -0.14 0.29 -0.21 -0.04 6.97 6.87 1curA4 HIS 128 HE1 -0.01 -0.03 -0.08 -0.04 7.75 7.59 1curA4 PRO 129 HA -1.52 0.06 0.47 -0.51 4.44 2.94 1curA4 PRO 129 HB2 -0.95 0.13 -0.13 -0.04 2.28 1.29 1curA4 PRO 129 HB3 -2.62 -0.01 -0.08 -0.04 2.02 -0.73 1curA4 PRO 129 HG2 -0.46 -0.14 0.04 -0.04 2.03 1.43 1curA4 PRO 129 HG3 -0.61 0.05 -0.07 -0.04 2.03 1.37 1curA4 PRO 129 HD2 -0.41 0.09 0.14 -0.04 3.68 3.46 1curA4 PRO 129 HD3 -0.76 0.23 0.05 -0.04 3.65 3.14 1curA4 THR 130 H -0.15 0.14 0.18 -0.55 8.28 7.91 1curA4 THR 130 HA -0.04 0.04 0.68 -0.75 4.39 4.32 1curA4 THR 130 HB 0.13 0.04 0.08 -0.04 4.32 4.54 1curA4 THR 130 HG23 0.05 0.00 0.02 -0.04 1.22 1.25 1curA4 ALA 131 H 0.05 0.02 0.12 -0.55 8.40 8.05 1curA4 ALA 131 HA 0.08 0.09 0.22 -0.75 4.34 3.98 1curA4 ALA 131 HB3 0.05 -0.01 0.13 -0.04 1.41 1.53 1curA4 GLY 132 H 0.12 0.66 0.38 -0.55 8.43 9.05 1curA4 GLY 132 HA2 0.05 -0.04 0.36 -0.51 4.01 3.87 1curA4 GLY 132 HA3 0.01 0.15 0.67 -0.51 4.01 4.33 1curA4 THR 133 H -0.04 0.10 0.22 -0.55 8.28 8.01 1curA4 THR 133 HA 0.08 0.17 0.93 -0.75 4.39 4.82 1curA4 THR 133 HB -0.00 -0.00 0.16 -0.04 4.32 4.44 1curA4 THR 133 HG23 -0.16 0.03 0.06 -0.04 1.22 1.11 1curA4 TYR 134 H 0.14 0.76 0.47 -0.55 8.29 9.11 1curA4 TYR 134 HA 0.17 0.15 0.88 -0.75 4.56 5.01 1curA4 TYR 134 HB2 0.23 -0.12 -0.02 -0.04 3.06 3.11 1curA4 TYR 134 HB3 0.15 0.11 0.17 -0.04 2.98 3.36 1curA4 TYR 134 HD2 0.19 -0.03 -0.25 -0.04 7.15 7.02 1curA4 TYR 134 HE2 0.25 -0.00 -0.27 -0.04 6.85 6.78 1curA4 TYR 135 H 0.36 0.76 0.32 -0.55 8.29 9.19 1curA4 TYR 135 HA 0.12 0.15 0.99 -0.75 4.56 5.06 1curA4 TYR 135 HB2 0.17 -0.02 -0.16 -0.04 3.06 3.01 1curA4 TYR 135 HB3 0.23 0.06 0.01 -0.04 2.98 3.24 1curA4 TYR 135 HD2 0.26 -0.04 -0.29 -0.04 7.15 7.04 1curA4 TYR 135 HE2 0.13 0.00 -0.10 -0.04 6.85 6.84 1curA4 TYR 136 H -0.07 0.73 0.27 -0.55 8.29 8.67 1curA4 TYR 136 HA -0.13 0.25 0.95 -0.75 4.56 4.88 1curA4 TYR 136 HB2 -0.99 -0.05 -0.14 -0.04 3.06 1.84 1curA4 TYR 136 HB3 -0.12 -0.05 -0.18 -0.04 2.98 2.59 1curA4 TYR 136 HD2 -0.54 -0.04 -0.42 -0.04 7.15 6.11 1curA4 TYR 136 HE2 -0.20 0.11 -0.21 -0.04 6.85 6.51 1curA4 VAL 137 H -0.08 0.69 0.33 -0.55 8.24 8.64 1curA4 VAL 137 HA 0.05 0.32 0.85 -0.75 4.13 4.59 1curA4 VAL 137 HB -0.30 -0.02 -0.04 -0.04 2.12 1.72 1curA4 VAL 137 HG13 -0.85 0.01 -0.28 -0.04 0.97 -0.19 1curA4 VAL 137 HG23 -0.15 -0.00 -0.19 -0.04 0.95 0.57 1curA4 CYS 138 H 0.04 0.47 0.19 -0.55 8.50 8.66 1curA4 CYS 138 HA 0.19 0.10 0.70 -0.75 4.58 4.83 1curA4 CYS 138 HB2 -0.11 0.14 0.13 -0.04 2.97 3.09 1curA4 CYS 138 HB3 -0.01 0.03 0.20 -0.04 2.97 3.16 1curA4 GLN 139 H 0.07 0.14 0.03 -0.55 8.47 8.16 1curA4 GLN 139 HA 0.05 0.07 0.22 -0.75 4.36 3.94 1curA4 GLN 139 HB2 -0.08 -0.04 0.06 -0.04 2.15 2.04 1curA4 GLN 139 HB3 0.12 0.03 -0.01 -0.04 2.02 2.11 1curA4 GLN 139 HG2 0.01 0.01 -0.03 -0.04 2.40 2.35 1curA4 GLN 139 HG3 -0.03 0.03 -0.11 -0.04 2.39 2.25 1curA4 GLN 139 HE21 -0.08 0.02 -0.06 -0.04 6.97 6.82 1curA4 GLN 139 HE22 -0.13 -0.03 -0.10 -0.04 7.69 7.39 1curA4 ILE 140 H 0.17 -0.05 -0.49 -0.55 8.25 7.33 1curA4 ILE 140 HA 0.07 0.09 0.53 -0.75 4.18 4.11 1curA4 ILE 140 HB -0.53 -0.04 0.05 -0.04 1.89 1.33 1curA4 ILE 140 HG12 0.06 0.06 -0.02 -0.04 1.49 1.56 1curA4 ILE 140 HG13 0.32 -0.18 0.02 -0.04 1.21 1.33 1curA4 ILE 140 HG23 -0.35 0.05 -0.04 -0.04 0.93 0.54 1curA4 ILE 140 HD13 0.05 0.05 -0.27 -0.04 0.88 0.67 1curA4 PRO 141 HA 0.03 0.13 0.45 -0.51 4.44 4.54 1curA4 PRO 141 HB2 0.01 -0.03 0.06 -0.04 2.28 2.28 1curA4 PRO 141 HB3 0.02 0.06 0.16 -0.04 2.02 2.22 1curA4 PRO 141 HG2 -0.01 0.00 0.12 -0.04 2.03 2.10 1curA4 PRO 141 HG3 0.02 0.05 0.19 -0.04 2.03 2.24 1curA4 PRO 141 HD2 -0.05 0.04 0.24 -0.04 3.68 3.87 1curA4 PRO 141 HD3 0.02 0.21 0.32 -0.04 3.65 4.16 1curA4 GLY 142 H 0.05 0.72 0.31 -0.55 8.43 8.96 1curA4 GLY 142 HA2 0.06 -0.05 0.43 -0.51 4.01 3.94 1curA4 GLY 142 HA3 0.10 0.10 0.39 -0.51 4.01 4.09 1curA4 HIS 143 H 0.23 0.65 -0.61 -0.55 8.41 8.13 1curA4 HIS 143 HA 0.01 0.01 0.26 -0.75 4.63 4.15 1curA4 HIS 143 HB2 0.04 0.24 0.13 -0.04 3.26 3.63 1curA4 HIS 143 HB3 -0.03 -0.02 0.07 -0.04 3.20 3.17 1curA4 HIS 143 HD2 -0.02 -0.01 0.03 -0.04 6.97 6.93 1curA4 HIS 143 HE1 -0.48 -0.04 -0.03 -0.04 7.75 7.16 1curA4 ALA 144 H 0.10 0.35 -0.09 -0.55 8.40 8.20 1curA4 ALA 144 HA 0.01 0.13 0.35 -0.75 4.34 4.08 1curA4 ALA 144 HB3 -0.14 0.04 -0.05 -0.04 1.41 1.22 1curA4 ALA 145 H 0.09 0.10 -0.43 -0.55 8.40 7.61 1curA4 ALA 145 HA 0.05 0.01 0.28 -0.75 4.34 3.93 1curA4 ALA 145 HB3 0.04 0.01 -0.23 -0.04 1.41 1.19 1curA4 THR 146 H 0.05 0.59 -0.22 -0.55 8.28 8.16 1curA4 THR 146 HA 0.02 0.05 0.53 -0.75 4.39 4.24 1curA4 THR 146 HB 0.01 -0.02 0.13 -0.04 4.32 4.40 1curA4 THR 146 HG23 0.02 -0.03 -0.03 -0.04 1.22 1.13 1curA4 GLY 147 H 0.06 0.46 -0.60 -0.55 8.43 7.81 1curA4 GLY 147 HA2 0.20 -0.01 0.24 -0.51 4.01 3.94 1curA4 GLY 147 HA3 0.15 0.07 0.55 -0.51 4.01 4.27 1curA4 MET 148 H 0.06 0.59 0.02 -0.55 8.47 8.59 1curA4 MET 148 HA -0.06 0.12 0.70 -0.75 4.52 4.53 1curA4 MET 148 HB2 -0.19 0.08 0.13 -0.04 2.15 2.13 1curA4 MET 148 HB3 -0.10 -0.21 -0.08 -0.04 2.03 1.59 1curA4 MET 148 HG2 -1.43 -0.13 0.03 -0.04 2.63 1.06 1curA4 MET 148 HG3 -1.03 0.08 0.08 -0.04 2.56 1.64 1curA4 MET 148 HE3 -0.82 -0.00 -0.24 -0.04 2.10 0.99 1curA4 PHE 149 H 0.27 0.59 0.16 -0.55 8.34 8.80 1curA4 PHE 149 HA 0.02 0.10 0.68 -0.75 4.62 4.67 1curA4 PHE 149 HB2 -0.17 0.14 0.26 -0.04 3.15 3.34 1curA4 PHE 149 HB3 -0.04 -0.08 -0.34 -0.04 3.06 2.55 1curA4 PHE 149 HD2 0.14 0.08 -0.04 -0.04 7.28 7.42 1curA4 PHE 149 HE2 0.16 -0.02 -0.03 -0.04 7.38 7.45 1curA4 PHE 149 HZ 0.07 -0.04 -0.03 -0.04 7.32 7.28 1curA4 GLY 150 H -0.71 0.44 0.38 -0.55 8.43 7.99 1curA4 GLY 150 HA2 -1.11 0.07 0.29 -0.51 4.01 2.74 1curA4 GLY 150 HA3 -1.38 0.20 0.52 -0.51 4.01 2.84 1curA4 LYS 151 H -0.30 0.43 0.29 -0.55 8.42 8.28 1curA4 LYS 151 HA -0.25 0.22 1.01 -0.75 4.32 4.56 1curA4 LYS 151 HB2 -0.13 -0.05 0.14 -0.04 1.87 1.79 1curA4 LYS 151 HB3 -0.19 0.03 0.05 -0.04 1.79 1.64 1curA4 LYS 151 HG2 -0.58 0.07 0.04 -0.04 1.46 0.95 1curA4 LYS 151 HG3 0.02 -0.01 -0.23 -0.04 1.46 1.19 1curA4 LYS 151 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.57 1curA4 LYS 151 HD3 0.16 0.01 -0.02 -0.04 1.68 1.78 1curA4 LYS 151 HE2 0.09 -0.02 -0.02 -0.04 2.99 3.00 1curA4 LYS 151 HE3 0.26 0.02 -0.05 -0.04 2.99 3.18 1curA4 ILE 152 H -0.06 0.84 0.39 -0.55 8.25 8.87 1curA4 ILE 152 HA 0.11 0.19 0.86 -0.75 4.18 4.59 1curA4 ILE 152 HB 0.26 -0.04 -0.12 -0.04 1.89 1.95 1curA4 ILE 152 HG12 0.19 0.01 -0.12 -0.04 1.49 1.53 1curA4 ILE 152 HG13 0.29 0.08 -0.42 -0.04 1.21 1.12 1curA4 ILE 152 HG23 0.27 -0.01 -0.22 -0.04 0.93 0.93 1curA4 ILE 152 HD13 0.23 -0.01 -0.28 -0.04 0.88 0.78 1curA4 VAL 153 H 0.08 0.76 0.32 -0.55 8.24 8.84 1curA4 VAL 153 HA 0.12 0.17 0.86 -0.75 4.13 4.52 1curA4 VAL 153 HB 0.04 -0.06 0.18 -0.04 2.12 2.23 1curA4 VAL 153 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 1curA4 VAL 153 HG23 0.00 0.01 -0.20 -0.04 0.95 0.71 1curA4 VAL 154 H 0.20 0.85 0.20 -0.55 8.24 8.94 1curA4 VAL 154 HA -0.00 0.20 0.75 -0.75 4.13 4.33 1curA4 VAL 154 HB 0.18 0.03 0.09 -0.04 2.12 2.38 1curA4 VAL 154 HG13 -0.14 -0.02 -0.46 -0.04 0.97 0.32 1curA4 VAL 154 HG23 -0.15 -0.00 -0.19 -0.04 0.95 0.57 1curA4 LYS 155 H 0.00 0.76 0.28 -0.55 8.42 8.91 1curA4 LYS 155 HA 0.02 0.09 0.41 -0.75 4.32 4.09 1curA4 LYS 155 HB2 0.02 0.04 -0.01 -0.04 1.87 1.88 1curA4 LYS 155 HB3 0.02 0.00 0.09 -0.04 1.79 1.85 1curA4 LYS 155 HG2 0.04 0.03 0.07 -0.04 1.46 1.55 1curA4 LYS 155 HG3 0.04 -0.04 -0.62 -0.04 1.46 0.80 1curA4 LYS 155 HD2 0.02 0.01 -0.07 -0.04 1.69 1.60 1curA4 LYS 155 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1curA4 LYS 155 HE2 0.03 -0.00 -0.10 -0.04 2.99 2.88 1curA4 LYS 155 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94