============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 23 0.840 -5.433 -6.316 8.319 -99.200 -91.000 PHE 28 1.000 -1.094 7.019 13.643 -99.200 -91.000 TYR 32 0.840 7.258 12.716 10.306 -99.200 -91.000 PHE 37 1.000 10.221 -4.632 -0.343 -99.200 -91.000 TYR 40 0.840 5.317 -4.863 7.478 -99.200 -91.000 TYR 51 0.840 -5.314 -20.617 2.647 -99.200 -91.000 PHE 56 1.000 5.396 -8.982 -0.701 -99.200 -91.000 TYR 64 0.840 12.486 5.109 -2.169 -99.200 -91.000 TYR 72 0.840 4.868 -3.513 -9.361 -99.200 -91.000 PHE 78 1.000 -0.491 -4.766 -8.737 -99.200 -91.000 PHE 82 1.000 -9.759 8.010 -3.147 -99.200 -91.000 PHE 90 1.000 -13.023 10.378 -7.558 -99.200 -91.000 TRP 97 1.040 -3.400 7.570 -7.994 -99.200 -91.000 TRP6 97 1.020 -2.819 7.332 -5.721 -99.200 -91.000 HIS 103 0.900 0.940 0.593 -20.467 -99.200 -91.000 HIS 104 0.900 3.070 -5.484 -14.175 -99.200 -91.000 PHE 110 1.000 -6.628 -3.833 -11.287 -99.200 -91.000 TYR 154 0.840 -15.307 3.289 -1.771 -99.200 -91.000 PHE 169 1.000 -4.769 -4.306 5.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ceeA4 MET 1 HA -0.21 0.02 0.25 -0.75 4.52 3.83 1ceeA4 MET 1 HB2 -0.06 -0.05 0.07 -0.04 2.15 2.07 1ceeA4 MET 1 HB3 -0.07 -0.03 0.07 -0.04 2.03 1.96 1ceeA4 MET 1 HG2 -0.08 0.04 -0.07 -0.04 2.63 2.49 1ceeA4 MET 1 HG3 -0.06 0.01 0.02 -0.04 2.56 2.49 1ceeA4 MET 1 HE3 -0.02 -0.01 -0.00 -0.04 2.10 2.03 1ceeA4 GLN 2 H -0.66 0.12 0.15 -0.55 8.47 7.53 1ceeA4 GLN 2 HA -0.15 0.18 0.78 -0.75 4.36 4.41 1ceeA4 GLN 2 HB2 -1.02 0.02 0.11 -0.04 2.15 1.22 1ceeA4 GLN 2 HB3 -0.18 -0.03 -0.03 -0.04 2.02 1.74 1ceeA4 GLN 2 HG2 0.07 0.00 0.01 -0.04 2.40 2.44 1ceeA4 GLN 2 HG3 -0.00 0.00 0.08 -0.04 2.39 2.43 1ceeA4 GLN 2 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.94 1ceeA4 GLN 2 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.60 1ceeA4 THR 3 H -0.03 0.24 0.20 -0.55 8.28 8.14 1ceeA4 THR 3 HA 0.04 0.32 0.93 -0.75 4.39 4.92 1ceeA4 THR 3 HB 0.02 0.01 0.02 -0.04 4.32 4.33 1ceeA4 THR 3 HG23 0.08 -0.01 -0.16 -0.04 1.22 1.09 1ceeA4 ILE 4 H 0.09 0.37 0.37 -0.55 8.25 8.53 1ceeA4 ILE 4 HA 0.05 0.22 0.91 -0.75 4.18 4.61 1ceeA4 ILE 4 HB 0.10 -0.13 0.18 -0.04 1.89 2.00 1ceeA4 ILE 4 HG12 0.08 0.07 -0.05 -0.04 1.49 1.56 1ceeA4 ILE 4 HG13 0.11 0.02 -0.24 -0.04 1.21 1.07 1ceeA4 ILE 4 HG23 0.05 0.01 -0.21 -0.04 0.93 0.74 1ceeA4 ILE 4 HD13 0.14 0.04 -0.06 -0.04 0.88 0.95 1ceeA4 LYS 5 H 0.00 0.22 0.16 -0.55 8.42 8.25 1ceeA4 LYS 5 HA 0.06 0.15 0.81 -0.75 4.32 4.59 1ceeA4 LYS 5 HB2 -0.09 0.06 0.14 -0.04 1.87 1.94 1ceeA4 LYS 5 HB3 -0.10 -0.12 0.39 -0.04 1.79 1.91 1ceeA4 LYS 5 HG2 -0.25 0.33 -0.09 -0.04 1.46 1.41 1ceeA4 LYS 5 HG3 -0.32 -0.19 -0.06 -0.04 1.46 0.85 1ceeA4 LYS 5 HD2 -1.15 -0.01 -0.21 -0.04 1.69 0.28 1ceeA4 LYS 5 HD3 -0.75 -0.06 -0.01 -0.04 1.68 0.82 1ceeA4 LYS 5 HE2 -0.50 -0.13 -0.08 -0.04 2.99 2.23 1ceeA4 LYS 5 HE3 -0.28 0.23 -0.16 -0.04 2.99 2.74 1ceeA4 CYS 6 H 0.20 0.96 0.37 -0.55 8.50 9.48 1ceeA4 CYS 6 HA -0.01 0.09 0.88 -0.75 4.58 4.79 1ceeA4 CYS 6 HB2 0.17 0.13 -0.03 -0.04 2.97 3.20 1ceeA4 CYS 6 HB3 0.19 -0.11 -0.02 -0.04 2.97 2.99 1ceeA4 VAL 7 H -0.10 0.28 0.16 -0.55 8.24 8.03 1ceeA4 VAL 7 HA 0.17 0.17 0.97 -0.75 4.13 4.69 1ceeA4 VAL 7 HB -0.09 0.13 -0.12 -0.04 2.12 2.00 1ceeA4 VAL 7 HG13 -0.50 -0.01 0.09 -0.04 0.97 0.51 1ceeA4 VAL 7 HG23 0.20 -0.00 -0.26 -0.04 0.95 0.84 1ceeA4 VAL 8 H 0.16 0.43 0.18 -0.55 8.24 8.47 1ceeA4 VAL 8 HA 0.14 0.04 0.86 -0.75 4.13 4.41 1ceeA4 VAL 8 HB 0.13 -0.12 0.23 -0.04 2.12 2.31 1ceeA4 VAL 8 HG13 0.12 -0.02 0.03 -0.04 0.97 1.05 1ceeA4 VAL 8 HG23 0.16 0.08 0.09 -0.04 0.95 1.23 1ceeA4 VAL 9 H 0.20 0.70 0.46 -0.55 8.24 9.05 1ceeA4 VAL 9 HA 0.16 0.27 0.94 -0.75 4.13 4.75 1ceeA4 VAL 9 HB 0.18 -0.05 -0.03 -0.04 2.12 2.18 1ceeA4 VAL 9 HG13 0.38 0.03 -0.21 -0.04 0.97 1.12 1ceeA4 VAL 9 HG23 0.35 0.04 -0.23 -0.04 0.95 1.08 1ceeA4 GLY 10 H -0.03 0.28 0.09 -0.55 8.43 8.23 1ceeA4 GLY 10 HA2 -0.30 -0.02 0.32 -0.51 4.01 3.50 1ceeA4 GLY 10 HA3 0.24 0.16 0.64 -0.51 4.01 4.53 1ceeA4 ASP 11 H -3.21 0.16 0.01 -0.55 8.40 4.82 1ceeA4 ASP 11 HA -0.48 0.12 0.64 -0.75 4.63 4.15 1ceeA4 ASP 11 HB2 -1.43 -0.01 0.10 -0.04 2.71 1.33 1ceeA4 ASP 11 HB3 -0.40 -0.01 0.22 -0.04 2.70 2.47 1ceeA4 GLY 12 H -0.18 0.45 -0.52 -0.55 8.43 7.63 1ceeA4 GLY 12 HA2 0.19 0.14 0.59 -0.51 4.01 4.42 1ceeA4 GLY 12 HA3 0.53 -0.03 0.32 -0.51 4.01 4.32 1ceeA4 ALA 13 H 0.23 0.28 0.15 -0.55 8.40 8.51 1ceeA4 ALA 13 HA 0.09 0.08 0.35 -0.75 4.34 4.11 1ceeA4 ALA 13 HB3 0.07 0.03 -0.09 -0.04 1.41 1.38 1ceeA4 VAL 14 H 0.03 0.14 0.07 -0.55 8.24 7.94 1ceeA4 VAL 14 HA 0.00 -0.02 0.39 -0.75 4.13 3.75 1ceeA4 VAL 14 HB 0.02 -0.06 -0.02 -0.04 2.12 2.03 1ceeA4 VAL 14 HG13 0.02 0.03 -0.02 -0.04 0.97 0.96 1ceeA4 VAL 14 HG23 0.03 0.01 -0.21 -0.04 0.95 0.74 1ceeA4 GLY 15 H -0.01 0.12 0.05 -0.55 8.43 8.04 1ceeA4 GLY 15 HA2 0.01 -0.07 0.35 -0.51 4.01 3.79 1ceeA4 GLY 15 HA3 0.02 0.37 0.86 -0.51 4.01 4.75 1ceeA4 LYS 16 H 0.06 0.32 -0.42 -0.55 8.42 7.82 1ceeA4 LYS 16 HA 0.07 0.15 0.27 -0.75 4.32 4.06 1ceeA4 LYS 16 HB2 0.11 0.18 -0.02 -0.04 1.87 2.10 1ceeA4 LYS 16 HB3 0.08 -0.09 -0.06 -0.04 1.79 1.68 1ceeA4 LYS 16 HG2 0.06 -0.10 -0.29 -0.04 1.46 1.09 1ceeA4 LYS 16 HG3 0.09 0.08 -0.12 -0.04 1.46 1.48 1ceeA4 LYS 16 HD2 0.05 -0.18 -0.13 -0.04 1.69 1.39 1ceeA4 LYS 16 HD3 0.07 -0.01 -0.11 -0.04 1.68 1.59 1ceeA4 LYS 16 HE2 0.08 0.54 -0.03 -0.04 2.99 3.53 1ceeA4 LYS 16 HE3 0.12 -0.02 -0.24 -0.04 2.99 2.80 1ceeA4 THR 17 H 0.01 0.04 -0.22 -0.55 8.28 7.57 1ceeA4 THR 17 HA 0.02 0.25 0.67 -0.75 4.39 4.57 1ceeA4 THR 17 HB -0.02 -0.03 -0.06 -0.04 4.32 4.16 1ceeA4 THR 17 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.16 1ceeA4 CYS 18 H -0.04 -0.03 -0.36 -0.55 8.50 7.52 1ceeA4 CYS 18 HA -0.23 0.23 0.61 -0.75 4.58 4.43 1ceeA4 CYS 18 HB2 -0.14 -0.16 0.09 -0.04 2.97 2.72 1ceeA4 CYS 18 HB3 -0.10 -0.06 0.02 -0.04 2.97 2.79 1ceeA4 LEU 19 H 0.01 0.50 -0.21 -0.55 8.37 8.12 1ceeA4 LEU 19 HA 0.06 0.12 0.59 -0.75 4.35 4.37 1ceeA4 LEU 19 HB2 0.08 -0.03 -0.23 -0.04 1.64 1.42 1ceeA4 LEU 19 HB3 0.05 0.12 -0.05 -0.04 1.64 1.71 1ceeA4 LEU 19 HG 0.44 0.03 -0.49 -0.04 1.64 1.59 1ceeA4 LEU 19 HD13 -0.11 0.01 -0.21 -0.04 0.93 0.57 1ceeA4 LEU 19 HD23 0.08 0.01 -0.11 -0.04 0.89 0.83 1ceeA4 LEU 20 H 0.08 0.20 -0.17 -0.55 8.37 7.93 1ceeA4 LEU 20 HA 0.12 0.09 0.30 -0.75 4.35 4.11 1ceeA4 LEU 20 HB2 -0.04 -0.06 0.14 -0.04 1.64 1.64 1ceeA4 LEU 20 HB3 -0.18 0.04 -0.07 -0.04 1.64 1.39 1ceeA4 LEU 20 HG 0.20 0.19 0.17 -0.04 1.64 2.15 1ceeA4 LEU 20 HD13 0.12 -0.01 -0.07 -0.04 0.93 0.93 1ceeA4 LEU 20 HD23 0.24 -0.01 -0.01 -0.04 0.89 1.07 1ceeA4 ILE 21 H -0.12 0.20 -0.46 -0.55 8.25 7.33 1ceeA4 ILE 21 HA -0.27 0.13 0.49 -0.75 4.18 3.78 1ceeA4 ILE 21 HB -0.14 0.07 0.07 -0.04 1.89 1.85 1ceeA4 ILE 21 HG12 -0.16 0.27 0.10 -0.04 1.49 1.67 1ceeA4 ILE 21 HG13 -0.13 -0.02 0.03 -0.04 1.21 1.06 1ceeA4 ILE 21 HG23 -0.13 0.02 -0.03 -0.04 0.93 0.75 1ceeA4 ILE 21 HD13 -0.43 0.00 -0.11 -0.04 0.88 0.31 1ceeA4 SER 22 H -0.06 0.25 -0.21 -0.55 8.46 7.89 1ceeA4 SER 22 HA -0.01 -0.12 0.23 -0.75 4.49 3.84 1ceeA4 SER 22 HB2 0.06 -0.03 0.12 -0.04 3.95 4.06 1ceeA4 SER 22 HB3 0.07 0.04 0.01 -0.04 3.93 4.00 1ceeA4 TYR 23 H 0.05 0.31 -0.89 -0.55 8.29 7.22 1ceeA4 TYR 23 HA -0.01 0.03 0.46 -0.75 4.56 4.28 1ceeA4 TYR 23 HB2 0.17 -0.03 -0.07 -0.04 3.06 3.09 1ceeA4 TYR 23 HB3 -0.37 0.15 0.04 -0.04 2.98 2.75 1ceeA4 TYR 23 HD2 -0.58 -0.01 -0.10 -0.04 7.15 6.42 1ceeA4 TYR 23 HE2 -0.22 -0.05 -0.03 -0.04 6.85 6.52 1ceeA4 THR 24 H -0.21 0.28 -0.05 -0.55 8.28 7.75 1ceeA4 THR 24 HA -0.49 0.15 0.74 -0.75 4.39 4.04 1ceeA4 THR 24 HB -0.27 0.04 0.15 -0.04 4.32 4.20 1ceeA4 THR 24 HG23 -0.18 -0.01 -0.03 -0.04 1.22 0.96 1ceeA4 THR 25 H -0.14 0.70 0.17 -0.55 8.28 8.47 1ceeA4 THR 25 HA -0.09 0.23 0.89 -0.75 4.39 4.66 1ceeA4 THR 25 HB -0.05 -0.04 -0.03 -0.04 4.32 4.15 1ceeA4 THR 25 HG23 -0.07 -0.00 -0.04 -0.04 1.22 1.06 1ceeA4 ASN 26 H -0.06 0.09 -0.18 -0.55 8.53 7.83 1ceeA4 ASN 26 HA 0.01 0.29 0.36 -0.75 4.76 4.66 1ceeA4 ASN 26 HB2 -0.04 0.04 -0.62 -0.04 2.88 2.23 1ceeA4 ASN 26 HB3 -0.01 -0.02 0.21 -0.04 2.79 2.93 1ceeA4 ASN 26 HD21 0.01 -0.02 0.11 -0.04 7.03 7.10 1ceeA4 ASN 26 HD22 0.02 -0.06 0.04 -0.04 7.74 7.70 1ceeA4 LYS 27 H -0.02 0.02 -0.46 -0.55 8.42 7.41 1ceeA4 LYS 27 HA 0.05 0.18 0.92 -0.75 4.32 4.72 1ceeA4 LYS 27 HB2 -0.01 0.07 -0.18 -0.04 1.87 1.71 1ceeA4 LYS 27 HB3 0.01 -0.05 -0.11 -0.04 1.79 1.59 1ceeA4 LYS 27 HG2 0.02 0.07 -0.02 -0.04 1.46 1.49 1ceeA4 LYS 27 HG3 0.01 -0.02 -0.06 -0.04 1.46 1.35 1ceeA4 LYS 27 HD2 0.04 -0.05 -0.09 -0.04 1.69 1.55 1ceeA4 LYS 27 HD3 0.08 0.10 -0.15 -0.04 1.68 1.67 1ceeA4 LYS 27 HE2 0.06 -0.01 0.02 -0.04 2.99 3.02 1ceeA4 LYS 27 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 1ceeA4 PHE 28 H 0.18 0.18 0.07 -0.55 8.34 8.22 1ceeA4 PHE 28 HA -0.00 0.04 0.44 -0.75 4.62 4.34 1ceeA4 PHE 28 HB2 0.00 0.08 0.07 -0.04 3.15 3.26 1ceeA4 PHE 28 HB3 0.00 -0.01 0.12 -0.04 3.06 3.13 1ceeA4 PHE 28 HD2 0.00 -0.03 -0.44 -0.04 7.28 6.77 1ceeA4 PHE 28 HE2 -0.01 -0.13 0.02 -0.04 7.38 7.22 1ceeA4 PHE 28 HZ -0.02 -0.08 0.01 -0.04 7.32 7.18 1ceeA4 PRO 29 HA -0.05 0.09 0.44 -0.51 4.44 4.42 1ceeA4 PRO 29 HB2 -0.16 -0.04 0.01 -0.04 2.28 2.05 1ceeA4 PRO 29 HB3 -0.13 0.08 0.12 -0.04 2.02 2.04 1ceeA4 PRO 29 HG2 -0.55 -0.05 0.06 -0.04 2.03 1.45 1ceeA4 PRO 29 HG3 -0.27 0.07 0.14 -0.04 2.03 1.92 1ceeA4 PRO 29 HD2 -1.01 -0.03 0.29 -0.04 3.68 2.89 1ceeA4 PRO 29 HD3 -0.27 0.22 0.32 -0.04 3.65 3.88 1ceeA4 SER 30 H 0.02 0.06 0.20 -0.55 8.46 8.19 1ceeA4 SER 30 HA 0.16 0.21 0.89 -0.75 4.49 4.98 1ceeA4 SER 30 HB2 0.11 0.01 -0.00 -0.04 3.95 4.02 1ceeA4 SER 30 HB3 0.10 -0.00 -0.01 -0.04 3.93 3.97 1ceeA4 GLU 31 H 0.01 -0.12 0.10 -0.55 8.60 8.04 1ceeA4 GLU 31 HA 0.10 0.06 0.39 -0.75 4.29 4.08 1ceeA4 GLU 31 HB2 0.02 -0.04 0.14 -0.04 2.09 2.17 1ceeA4 GLU 31 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.95 1ceeA4 GLU 31 HG2 0.05 0.35 0.08 -0.04 2.34 2.78 1ceeA4 GLU 31 HG3 0.07 -0.10 0.16 -0.04 2.34 2.42 1ceeA4 TYR 32 H 0.16 0.11 0.16 -0.55 8.29 8.17 1ceeA4 TYR 32 HA 0.03 0.17 0.82 -0.75 4.56 4.82 1ceeA4 TYR 32 HB2 0.03 0.01 0.03 -0.04 3.06 3.09 1ceeA4 TYR 32 HB3 0.03 -0.05 0.13 -0.04 2.98 3.05 1ceeA4 TYR 32 HD2 0.04 0.00 -0.03 -0.04 7.15 7.12 1ceeA4 TYR 32 HE2 0.04 -0.00 0.00 -0.04 6.85 6.85 1ceeA4 VAL 33 H 0.35 0.04 0.10 -0.55 8.24 8.18 1ceeA4 VAL 33 HA 0.14 -0.02 0.38 -0.75 4.13 3.87 1ceeA4 VAL 33 HB 0.10 -0.00 0.11 -0.04 2.12 2.29 1ceeA4 VAL 33 HG13 0.12 -0.02 -0.04 -0.04 0.97 0.98 1ceeA4 VAL 33 HG23 0.08 0.04 -0.12 -0.04 0.95 0.91 1ceeA4 PRO 34 HA 0.04 -0.03 0.33 -0.51 4.44 4.27 1ceeA4 PRO 34 HB2 0.10 0.07 -0.03 -0.04 2.28 2.38 1ceeA4 PRO 34 HB3 0.09 -0.09 0.16 -0.04 2.02 2.14 1ceeA4 PRO 34 HG2 0.21 0.07 0.09 -0.04 2.03 2.35 1ceeA4 PRO 34 HG3 0.12 0.02 0.11 -0.04 2.03 2.25 1ceeA4 PRO 34 HD2 0.12 0.16 0.18 -0.04 3.68 4.10 1ceeA4 PRO 34 HD3 0.10 0.09 0.19 -0.04 3.65 4.00 1ceeA4 THR 35 H -0.02 0.02 0.11 -0.55 8.28 7.83 1ceeA4 THR 35 HA -0.02 0.28 0.57 -0.75 4.39 4.47 1ceeA4 THR 35 HB -0.02 -0.01 -0.19 -0.04 4.32 4.05 1ceeA4 THR 35 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.08 1ceeA4 VAL 36 H -0.21 -0.10 -0.10 -0.55 8.24 7.27 1ceeA4 VAL 36 HA -0.94 -0.09 0.35 -0.75 4.13 2.70 1ceeA4 VAL 36 HB -0.07 0.19 0.21 -0.04 2.12 2.41 1ceeA4 VAL 36 HG13 -0.18 0.00 -0.06 -0.04 0.97 0.69 1ceeA4 VAL 36 HG23 -0.06 0.02 -0.34 -0.04 0.95 0.53 1ceeA4 PHE 37 H -0.02 0.70 0.24 -0.55 8.34 8.71 1ceeA4 PHE 37 HA -0.05 0.28 0.43 -0.75 4.62 4.52 1ceeA4 PHE 37 HB2 -0.07 0.17 0.04 -0.04 3.15 3.24 1ceeA4 PHE 37 HB3 -0.07 -0.08 0.04 -0.04 3.06 2.91 1ceeA4 PHE 37 HD2 -0.01 0.07 0.09 -0.04 7.28 7.38 1ceeA4 PHE 37 HE2 0.10 -0.01 -0.04 -0.04 7.38 7.40 1ceeA4 PHE 37 HZ 0.16 0.03 -0.06 -0.04 7.32 7.41 1ceeA4 ASP 38 H -0.34 0.17 0.13 -0.55 8.40 7.81 1ceeA4 ASP 38 HA -0.47 0.21 1.01 -0.75 4.63 4.62 1ceeA4 ASP 38 HB2 -0.06 -0.12 0.01 -0.04 2.71 2.50 1ceeA4 ASP 38 HB3 -0.14 0.01 -0.10 -0.04 2.70 2.44 1ceeA4 ASN 39 H -0.74 0.19 0.18 -0.55 8.53 7.61 1ceeA4 ASN 39 HA -0.70 0.34 1.13 -0.75 4.76 4.77 1ceeA4 ASN 39 HB2 -0.63 -0.06 0.02 -0.04 2.88 2.17 1ceeA4 ASN 39 HB3 -0.46 -0.03 0.01 -0.04 2.79 2.27 1ceeA4 ASN 39 HD21 -1.64 0.05 -0.04 -0.04 7.03 5.36 1ceeA4 ASN 39 HD22 -0.22 -0.07 -0.04 -0.04 7.74 7.37 1ceeA4 TYR 40 H -0.31 0.81 0.38 -0.55 8.29 8.62 1ceeA4 TYR 40 HA -0.15 0.14 0.78 -0.75 4.56 4.57 1ceeA4 TYR 40 HB2 -0.12 -0.02 -0.06 -0.04 3.06 2.82 1ceeA4 TYR 40 HB3 -0.11 -0.01 0.06 -0.04 2.98 2.88 1ceeA4 TYR 40 HD2 -0.12 0.03 -0.16 -0.04 7.15 6.86 1ceeA4 TYR 40 HE2 -0.10 -0.00 -0.17 -0.04 6.85 6.53 1ceeA4 ALA 41 H 0.02 0.20 0.15 -0.55 8.40 8.23 1ceeA4 ALA 41 HA 0.00 0.31 1.05 -0.75 4.34 4.96 1ceeA4 ALA 41 HB3 -0.02 0.01 -0.03 -0.04 1.41 1.33 1ceeA4 VAL 42 H 0.02 0.48 0.30 -0.55 8.24 8.48 1ceeA4 VAL 42 HA -0.04 0.20 0.95 -0.75 4.13 4.48 1ceeA4 VAL 42 HB -0.01 0.00 0.12 -0.04 2.12 2.19 1ceeA4 VAL 42 HG13 -0.08 0.00 -0.18 -0.04 0.97 0.67 1ceeA4 VAL 42 HG23 -0.14 0.01 -0.08 -0.04 0.95 0.69 1ceeA4 THR 43 H -0.03 0.19 0.16 -0.55 8.28 8.06 1ceeA4 THR 43 HA 0.03 0.37 1.08 -0.75 4.39 5.13 1ceeA4 THR 43 HB -0.00 -0.06 0.22 -0.04 4.32 4.44 1ceeA4 THR 43 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 1ceeA4 VAL 44 H 0.07 0.27 -0.02 -0.55 8.24 8.01 1ceeA4 VAL 44 HA 0.01 0.21 0.90 -0.75 4.13 4.50 1ceeA4 VAL 44 HB 0.05 -0.00 -0.16 -0.04 2.12 1.96 1ceeA4 VAL 44 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 1ceeA4 VAL 44 HG23 0.03 -0.01 -0.37 -0.04 0.95 0.56 1ceeA4 MET 45 H 0.01 0.16 0.06 -0.55 8.47 8.15 1ceeA4 MET 45 HA 0.03 0.32 0.67 -0.75 4.52 4.80 1ceeA4 MET 45 HB2 -0.01 -0.03 0.18 -0.04 2.15 2.25 1ceeA4 MET 45 HB3 0.00 0.00 -0.07 -0.04 2.03 1.93 1ceeA4 MET 45 HG2 0.01 -0.02 0.02 -0.04 2.63 2.59 1ceeA4 MET 45 HG3 0.01 0.02 -0.04 -0.04 2.56 2.50 1ceeA4 MET 45 HE3 0.01 0.00 -0.15 -0.04 2.10 1.92 1ceeA4 ILE 46 H -0.10 0.49 0.19 -0.55 8.25 8.29 1ceeA4 ILE 46 HA -0.18 0.09 0.86 -0.75 4.18 4.20 1ceeA4 ILE 46 HB -1.21 0.06 0.03 -0.04 1.89 0.72 1ceeA4 ILE 46 HG12 -0.08 0.00 -0.25 -0.04 1.49 1.13 1ceeA4 ILE 46 HG13 -0.06 -0.01 -0.35 -0.04 1.21 0.76 1ceeA4 ILE 46 HG23 -0.28 -0.00 -0.09 -0.04 0.93 0.52 1ceeA4 ILE 46 HD13 0.04 0.00 -0.15 -0.04 0.88 0.73 1ceeA4 GLY 47 H -0.16 0.17 0.14 -0.55 8.43 8.03 1ceeA4 GLY 47 HA2 -0.09 0.03 0.30 -0.51 4.01 3.75 1ceeA4 GLY 47 HA3 -0.15 0.16 0.44 -0.51 4.01 3.94 1ceeA4 GLY 48 H -0.07 0.06 -0.30 -0.55 8.43 7.59 1ceeA4 GLY 48 HA2 -0.01 -0.02 0.18 -0.51 4.01 3.65 1ceeA4 GLY 48 HA3 -0.01 0.09 0.40 -0.51 4.01 3.98 1ceeA4 GLU 49 H -0.02 0.12 -0.57 -0.55 8.60 7.59 1ceeA4 GLU 49 HA 0.07 0.12 0.59 -0.75 4.29 4.31 1ceeA4 GLU 49 HB2 0.18 0.06 -0.26 -0.04 2.09 2.03 1ceeA4 GLU 49 HB3 0.24 0.07 -0.10 -0.04 1.99 2.16 1ceeA4 GLU 49 HG2 0.06 0.01 0.15 -0.04 2.34 2.53 1ceeA4 GLU 49 HG3 0.07 0.02 -0.14 -0.04 2.34 2.25 1ceeA4 PRO 50 HA 0.10 0.00 0.44 -0.51 4.44 4.47 1ceeA4 PRO 50 HB2 0.04 0.06 0.02 -0.04 2.28 2.37 1ceeA4 PRO 50 HB3 0.04 -0.03 0.07 -0.04 2.02 2.06 1ceeA4 PRO 50 HG2 0.04 0.07 0.16 -0.04 2.03 2.26 1ceeA4 PRO 50 HG3 0.03 0.01 0.09 -0.04 2.03 2.12 1ceeA4 PRO 50 HD2 0.08 0.14 0.20 -0.04 3.68 4.06 1ceeA4 PRO 50 HD3 0.05 0.10 0.14 -0.04 3.65 3.90 1ceeA4 TYR 51 H 0.20 0.62 0.45 -0.55 8.29 9.01 1ceeA4 TYR 51 HA 0.01 0.22 0.98 -0.75 4.56 5.02 1ceeA4 TYR 51 HB2 0.01 0.00 0.17 -0.04 3.06 3.20 1ceeA4 TYR 51 HB3 0.02 -0.07 0.11 -0.04 2.98 3.00 1ceeA4 TYR 51 HD2 0.01 -0.06 -0.47 -0.04 7.15 6.60 1ceeA4 TYR 51 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.73 1ceeA4 THR 52 H 0.11 0.35 0.25 -0.55 8.28 8.44 1ceeA4 THR 52 HA 0.06 0.30 1.04 -0.75 4.39 5.03 1ceeA4 THR 52 HB 0.02 0.03 0.10 -0.04 4.32 4.43 1ceeA4 THR 52 HG23 0.02 -0.02 -0.15 -0.04 1.22 1.03 1ceeA4 LEU 53 H 0.06 0.86 0.37 -0.55 8.37 9.10 1ceeA4 LEU 53 HA 0.11 0.09 1.09 -0.75 4.35 4.88 1ceeA4 LEU 53 HB2 0.10 -0.00 -0.03 -0.04 1.64 1.67 1ceeA4 LEU 53 HB3 0.07 -0.09 0.23 -0.04 1.64 1.80 1ceeA4 LEU 53 HG 0.12 0.01 -0.27 -0.04 1.64 1.45 1ceeA4 LEU 53 HD13 0.13 0.05 -0.08 -0.04 0.93 0.99 1ceeA4 LEU 53 HD23 0.16 -0.02 -0.08 -0.04 0.89 0.90 1ceeA4 GLY 54 H 0.13 0.29 0.28 -0.55 8.43 8.59 1ceeA4 GLY 54 HA2 0.09 0.04 0.64 -0.51 4.01 4.26 1ceeA4 GLY 54 HA3 0.33 0.04 0.44 -0.51 4.01 4.31 1ceeA4 LEU 55 H 0.01 0.67 0.64 -0.55 8.37 9.14 1ceeA4 LEU 55 HA 0.24 0.09 0.82 -0.75 4.35 4.74 1ceeA4 LEU 55 HB2 0.12 -0.04 0.17 -0.04 1.64 1.85 1ceeA4 LEU 55 HB3 0.16 -0.05 0.01 -0.04 1.64 1.72 1ceeA4 LEU 55 HG 0.08 0.09 -0.10 -0.04 1.64 1.67 1ceeA4 LEU 55 HD13 -0.04 -0.04 -0.09 -0.04 0.93 0.71 1ceeA4 LEU 55 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 1ceeA4 PHE 56 H 0.34 0.39 0.43 -0.55 8.34 8.95 1ceeA4 PHE 56 HA -0.13 0.17 1.08 -0.75 4.62 4.99 1ceeA4 PHE 56 HB2 0.06 0.04 0.18 -0.04 3.15 3.39 1ceeA4 PHE 56 HB3 0.09 -0.03 0.08 -0.04 3.06 3.16 1ceeA4 PHE 56 HD2 0.16 0.12 -0.17 -0.04 7.28 7.34 1ceeA4 PHE 56 HE2 0.09 -0.06 -0.08 -0.04 7.38 7.29 1ceeA4 PHE 56 HZ 0.04 -0.03 -0.08 -0.04 7.32 7.22 1ceeA4 ASP 57 H -0.16 0.30 0.28 -0.55 8.40 8.27 1ceeA4 ASP 57 HA 0.12 0.11 1.02 -0.75 4.63 5.13 1ceeA4 ASP 57 HB2 -0.02 0.26 0.13 -0.04 2.71 3.05 1ceeA4 ASP 57 HB3 -0.00 -0.12 -0.11 -0.04 2.70 2.42 1ceeA4 THR 58 H 0.11 0.26 0.18 -0.55 8.28 8.27 1ceeA4 THR 58 HA 0.11 0.19 0.76 -0.75 4.39 4.69 1ceeA4 THR 58 HB 0.11 -0.02 0.08 -0.04 4.32 4.44 1ceeA4 THR 58 HG23 0.27 -0.02 -0.32 -0.04 1.22 1.11 1ceeA4 ALA 59 H -0.06 0.26 0.09 -0.55 8.40 8.14 1ceeA4 ALA 59 HA 0.00 -0.06 0.34 -0.75 4.34 3.87 1ceeA4 ALA 59 HB3 -0.04 -0.04 0.15 -0.04 1.41 1.44 1ceeA4 GLY 60 H 0.06 -0.05 0.14 -0.55 8.43 8.03 1ceeA4 GLY 60 HA2 -0.06 0.36 0.50 -0.51 4.01 4.30 1ceeA4 GLY 60 HA3 -0.01 -0.10 0.45 -0.51 4.01 3.84 1ceeA4 GLN 61 H -0.00 0.01 -0.03 -0.55 8.47 7.89 1ceeA4 GLN 61 HA 0.01 0.03 0.25 -0.75 4.36 3.90 1ceeA4 GLN 61 HB2 -0.07 0.29 -0.24 -0.04 2.15 2.09 1ceeA4 GLN 61 HB3 -0.08 -0.03 0.07 -0.04 2.02 1.93 1ceeA4 GLN 61 HG2 -0.01 -0.05 -0.01 -0.04 2.40 2.28 1ceeA4 GLN 61 HG3 -0.02 0.08 -0.01 -0.04 2.39 2.40 1ceeA4 GLN 61 HE21 -0.03 -0.00 -0.09 -0.04 6.97 6.80 1ceeA4 GLN 61 HE22 -0.04 0.01 -0.06 -0.04 7.69 7.56 1ceeA4 GLU 62 H 0.03 -0.03 -0.06 -0.55 8.60 8.00 1ceeA4 GLU 62 HA -0.03 0.19 0.41 -0.75 4.29 4.11 1ceeA4 GLU 62 HB2 -0.02 0.25 -0.20 -0.04 2.09 2.08 1ceeA4 GLU 62 HB3 -0.02 -0.13 0.01 -0.04 1.99 1.82 1ceeA4 GLU 62 HG2 -0.03 -0.02 -0.03 -0.04 2.34 2.22 1ceeA4 GLU 62 HG3 -0.03 0.01 0.10 -0.04 2.34 2.39 1ceeA4 ASP 63 H -0.01 0.08 0.12 -0.55 8.40 8.05 1ceeA4 ASP 63 HA -0.15 0.21 0.50 -0.75 4.63 4.43 1ceeA4 ASP 63 HB2 -0.10 -0.03 0.18 -0.04 2.71 2.72 1ceeA4 ASP 63 HB3 -0.74 -0.00 0.09 -0.04 2.70 2.01 1ceeA4 TYR 64 H 0.15 0.03 -0.02 -0.55 8.29 7.90 1ceeA4 TYR 64 HA -0.02 0.24 0.71 -0.75 4.56 4.73 1ceeA4 TYR 64 HB2 -0.01 0.05 0.00 -0.04 3.06 3.06 1ceeA4 TYR 64 HB3 -0.02 0.10 0.07 -0.04 2.98 3.09 1ceeA4 TYR 64 HD2 0.01 -0.01 0.01 -0.04 7.15 7.12 1ceeA4 TYR 64 HE2 0.02 0.02 0.01 -0.04 6.85 6.86 1ceeA4 ASP 65 H -0.00 0.23 -1.03 -0.55 8.40 7.04 1ceeA4 ASP 65 HA -0.01 0.06 0.21 -0.75 4.63 4.14 1ceeA4 ASP 65 HB2 -0.03 0.09 -0.03 -0.04 2.71 2.70 1ceeA4 ASP 65 HB3 -0.02 -0.13 -0.06 -0.04 2.70 2.45 1ceeA4 ARG 66 H -0.02 0.07 -0.52 -0.55 8.46 7.43 1ceeA4 ARG 66 HA -0.04 0.13 0.43 -0.75 4.34 4.10 1ceeA4 ARG 66 HB2 -0.02 -0.07 0.07 -0.04 1.90 1.83 1ceeA4 ARG 66 HB3 -0.03 0.05 0.00 -0.04 1.80 1.78 1ceeA4 ARG 66 HG2 -0.03 -0.06 -0.01 -0.04 1.67 1.53 1ceeA4 ARG 66 HG3 -0.04 0.03 0.04 -0.04 1.67 1.66 1ceeA4 ARG 66 HD2 -0.03 0.00 0.00 -0.04 3.22 3.16 1ceeA4 ARG 66 HD3 -0.03 0.03 0.00 -0.04 3.22 3.19 1ceeA4 LEU 67 H 0.00 0.04 -0.09 -0.55 8.37 7.78 1ceeA4 LEU 67 HA -0.09 0.19 0.70 -0.75 4.35 4.39 1ceeA4 LEU 67 HB2 -0.11 0.04 0.17 -0.04 1.64 1.70 1ceeA4 LEU 67 HB3 -0.04 -0.02 0.04 -0.04 1.64 1.58 1ceeA4 LEU 67 HG 0.09 -0.09 0.06 -0.04 1.64 1.66 1ceeA4 LEU 67 HD13 0.00 0.01 -0.12 -0.04 0.93 0.78 1ceeA4 LEU 67 HD23 0.08 -0.01 0.00 -0.04 0.89 0.92 1ceeA4 ARG 68 H -0.06 0.18 -0.64 -0.55 8.46 7.39 1ceeA4 ARG 68 HA -0.06 0.08 0.54 -0.75 4.34 4.15 1ceeA4 ARG 68 HB2 0.03 -0.19 -0.29 -0.04 1.90 1.42 1ceeA4 ARG 68 HB3 -0.06 0.09 0.03 -0.04 1.80 1.82 1ceeA4 ARG 68 HG2 -0.13 0.06 -0.38 -0.04 1.67 1.18 1ceeA4 ARG 68 HG3 0.01 -0.01 -0.14 -0.04 1.67 1.49 1ceeA4 ARG 68 HD2 0.03 0.03 -0.23 -0.04 3.22 3.02 1ceeA4 ARG 68 HD3 -0.00 -0.13 -0.12 -0.04 3.22 2.92 1ceeA4 PRO 69 HA -1.77 0.11 0.31 -0.51 4.44 2.58 1ceeA4 PRO 69 HB2 -0.33 0.03 0.00 -0.04 2.28 1.94 1ceeA4 PRO 69 HB3 -0.47 0.03 0.08 -0.04 2.02 1.62 1ceeA4 PRO 69 HG2 -0.18 0.07 -0.01 -0.04 2.03 1.87 1ceeA4 PRO 69 HG3 -0.15 0.05 0.07 -0.04 2.03 1.96 1ceeA4 PRO 69 HD2 -0.14 0.04 -0.10 -0.04 3.68 3.44 1ceeA4 PRO 69 HD3 -0.17 0.07 0.13 -0.04 3.65 3.64 1ceeA4 LEU 70 H -0.24 0.11 -0.95 -0.55 8.37 6.74 1ceeA4 LEU 70 HA -0.12 0.05 0.30 -0.75 4.35 3.83 1ceeA4 LEU 70 HB2 -0.24 0.16 -0.08 -0.04 1.64 1.44 1ceeA4 LEU 70 HB3 -0.15 -0.02 0.03 -0.04 1.64 1.46 1ceeA4 LEU 70 HG -0.14 -0.01 -0.03 -0.04 1.64 1.42 1ceeA4 LEU 70 HD13 -0.13 -0.01 0.04 -0.04 0.93 0.79 1ceeA4 LEU 70 HD23 -0.08 -0.00 0.00 -0.04 0.89 0.77 1ceeA4 SER 71 H -0.18 0.27 -0.62 -0.55 8.46 7.39 1ceeA4 SER 71 HA 0.05 0.15 0.61 -0.75 4.49 4.54 1ceeA4 SER 71 HB2 0.21 -0.02 -0.01 -0.04 3.95 4.09 1ceeA4 SER 71 HB3 0.51 -0.04 0.03 -0.04 3.93 4.39 1ceeA4 TYR 72 H 0.04 0.43 -0.48 -0.55 8.29 7.73 1ceeA4 TYR 72 HA 0.00 0.09 0.59 -0.75 4.56 4.49 1ceeA4 TYR 72 HB2 0.03 0.20 0.13 -0.04 3.06 3.38 1ceeA4 TYR 72 HB3 0.23 -0.09 -0.03 -0.04 2.98 3.05 1ceeA4 TYR 72 HD2 -0.11 0.03 -0.28 -0.04 7.15 6.76 1ceeA4 TYR 72 HE2 0.06 -0.01 -0.11 -0.04 6.85 6.75 1ceeA4 PRO 73 HA 0.09 -0.07 0.33 -0.51 4.44 4.28 1ceeA4 PRO 73 HB2 0.02 0.04 0.09 -0.04 2.28 2.40 1ceeA4 PRO 73 HB3 0.04 -0.03 0.05 -0.04 2.02 2.05 1ceeA4 PRO 73 HG2 0.02 0.09 0.08 -0.04 2.03 2.18 1ceeA4 PRO 73 HG3 0.05 -0.03 0.07 -0.04 2.03 2.08 1ceeA4 PRO 73 HD2 0.04 0.23 -0.21 -0.04 3.68 3.70 1ceeA4 PRO 73 HD3 0.09 0.15 0.10 -0.04 3.65 3.94 1ceeA4 GLN 74 H 0.06 0.03 0.23 -0.55 8.47 8.24 1ceeA4 GLN 74 HA 0.00 -0.02 0.37 -0.75 4.36 3.96 1ceeA4 GLN 74 HB2 0.01 -0.09 -0.39 -0.04 2.15 1.63 1ceeA4 GLN 74 HB3 -0.02 0.07 0.38 -0.04 2.02 2.41 1ceeA4 GLN 74 HG2 -0.01 0.04 0.03 -0.04 2.40 2.42 1ceeA4 GLN 74 HG3 0.00 -0.06 0.00 -0.04 2.39 2.30 1ceeA4 GLN 74 HE21 0.00 -0.01 0.00 -0.04 6.97 6.93 1ceeA4 GLN 74 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1ceeA4 THR 75 H 0.01 0.03 0.17 -0.55 8.28 7.94 1ceeA4 THR 75 HA -0.19 0.11 0.76 -0.75 4.39 4.32 1ceeA4 THR 75 HB 0.01 -0.06 0.09 -0.04 4.32 4.32 1ceeA4 THR 75 HG23 -0.97 -0.06 0.05 -0.04 1.22 0.20 1ceeA4 ASP 76 H -0.16 0.33 0.39 -0.55 8.40 8.41 1ceeA4 ASP 76 HA -0.05 0.21 0.87 -0.75 4.63 4.90 1ceeA4 ASP 76 HB2 -0.04 -0.03 0.14 -0.04 2.71 2.73 1ceeA4 ASP 76 HB3 -0.02 0.09 0.05 -0.04 2.70 2.77 1ceeA4 VAL 77 H -0.21 0.23 0.29 -0.55 8.24 8.01 1ceeA4 VAL 77 HA -0.05 0.32 0.54 -0.75 4.13 4.18 1ceeA4 VAL 77 HB -0.04 0.10 -0.28 -0.04 2.12 1.85 1ceeA4 VAL 77 HG13 -0.02 -0.04 -0.23 -0.04 0.97 0.64 1ceeA4 VAL 77 HG23 -0.01 0.04 -0.14 -0.04 0.95 0.80 1ceeA4 PHE 78 H 0.14 0.26 0.11 -0.55 8.34 8.30 1ceeA4 PHE 78 HA 0.05 0.23 0.98 -0.75 4.62 5.13 1ceeA4 PHE 78 HB2 0.24 0.13 0.11 -0.04 3.15 3.59 1ceeA4 PHE 78 HB3 0.16 -0.07 -0.06 -0.04 3.06 3.05 1ceeA4 PHE 78 HD2 -0.04 -0.00 -0.20 -0.04 7.28 7.00 1ceeA4 PHE 78 HE2 -0.42 -0.01 -0.09 -0.04 7.38 6.82 1ceeA4 PHE 78 HZ -0.33 -0.02 -0.03 -0.04 7.32 6.90 1ceeA4 LEU 79 H 0.13 0.62 0.27 -0.55 8.37 8.85 1ceeA4 LEU 79 HA 0.11 0.17 0.80 -0.75 4.35 4.67 1ceeA4 LEU 79 HB2 0.09 0.08 0.15 -0.04 1.64 1.92 1ceeA4 LEU 79 HB3 0.06 -0.08 0.05 -0.04 1.64 1.64 1ceeA4 LEU 79 HG 0.01 0.01 -0.13 -0.04 1.64 1.49 1ceeA4 LEU 79 HD13 0.02 -0.00 -0.13 -0.04 0.93 0.77 1ceeA4 LEU 79 HD23 -0.16 0.00 -0.16 -0.04 0.89 0.53 1ceeA4 VAL 80 H 0.17 0.56 0.26 -0.55 8.24 8.68 1ceeA4 VAL 80 HA 0.34 0.37 0.80 -0.75 4.13 4.88 1ceeA4 VAL 80 HB 0.14 -0.03 0.21 -0.04 2.12 2.40 1ceeA4 VAL 80 HG13 0.42 -0.03 -0.15 -0.04 0.97 1.17 1ceeA4 VAL 80 HG23 0.20 0.02 -0.18 -0.04 0.95 0.95 1ceeA4 CYS 81 H 0.28 0.51 0.12 -0.55 8.50 8.87 1ceeA4 CYS 81 HA 0.15 0.31 0.83 -0.75 4.58 5.12 1ceeA4 CYS 81 HB2 0.18 -0.04 0.12 -0.04 2.97 3.19 1ceeA4 CYS 81 HB3 0.08 -0.06 -0.03 -0.04 2.97 2.92 1ceeA4 PHE 82 H 0.32 0.50 0.37 -0.55 8.34 8.98 1ceeA4 PHE 82 HA -0.52 0.15 0.82 -0.75 4.62 4.31 1ceeA4 PHE 82 HB2 -0.84 -0.07 -0.03 -0.04 3.15 2.17 1ceeA4 PHE 82 HB3 -0.58 0.12 -0.06 -0.04 3.06 2.49 1ceeA4 PHE 82 HD2 -0.12 0.08 -0.11 -0.04 7.28 7.09 1ceeA4 PHE 82 HE2 0.19 -0.00 -0.14 -0.04 7.38 7.39 1ceeA4 PHE 82 HZ 0.14 -0.01 -0.12 -0.04 7.32 7.29 1ceeA4 SER 83 H -0.23 0.13 0.13 -0.55 8.46 7.95 1ceeA4 SER 83 HA -0.30 0.17 0.77 -0.75 4.49 4.37 1ceeA4 SER 83 HB2 -0.05 -0.01 0.21 -0.04 3.95 4.06 1ceeA4 SER 83 HB3 -0.10 -0.05 -0.08 -0.04 3.93 3.67 1ceeA4 VAL 84 H -0.48 0.64 0.28 -0.55 8.24 8.13 1ceeA4 VAL 84 HA -0.49 0.07 0.40 -0.75 4.13 3.36 1ceeA4 VAL 84 HB -0.16 0.11 0.05 -0.04 2.12 2.08 1ceeA4 VAL 84 HG13 -0.02 -0.03 0.04 -0.04 0.97 0.92 1ceeA4 VAL 84 HG23 -0.22 0.01 -0.07 -0.04 0.95 0.63 1ceeA4 VAL 85 H -0.15 0.10 -0.22 -0.55 8.24 7.42 1ceeA4 VAL 85 HA -0.05 0.19 0.64 -0.75 4.13 4.16 1ceeA4 VAL 85 HB -0.03 0.04 0.10 -0.04 2.12 2.19 1ceeA4 VAL 85 HG13 -0.04 0.01 -0.08 -0.04 0.97 0.82 1ceeA4 VAL 85 HG23 -0.04 -0.02 -0.01 -0.04 0.95 0.84 1ceeA4 SER 86 H -0.06 0.36 -0.81 -0.55 8.46 7.40 1ceeA4 SER 86 HA 0.01 0.18 0.67 -0.75 4.49 4.59 1ceeA4 SER 86 HB2 -0.01 -0.03 -0.26 -0.04 3.95 3.61 1ceeA4 SER 86 HB3 0.02 -0.11 0.24 -0.04 3.93 4.05 1ceeA4 PRO 87 HA 0.06 0.08 0.37 -0.51 4.44 4.44 1ceeA4 PRO 87 HB2 0.03 0.05 0.05 -0.04 2.28 2.37 1ceeA4 PRO 87 HB3 0.00 0.08 0.10 -0.04 2.02 2.16 1ceeA4 PRO 87 HG2 -0.00 0.08 0.20 -0.04 2.03 2.27 1ceeA4 PRO 87 HG3 -0.03 0.27 0.17 -0.04 2.03 2.39 1ceeA4 PRO 87 HD2 0.01 0.10 0.17 -0.04 3.68 3.92 1ceeA4 PRO 87 HD3 -0.01 0.35 0.02 -0.04 3.65 3.97 1ceeA4 SER 88 H 0.07 0.08 -0.47 -0.55 8.46 7.59 1ceeA4 SER 88 HA 0.09 0.11 0.37 -0.75 4.49 4.31 1ceeA4 SER 88 HB2 0.12 0.05 -0.04 -0.04 3.95 4.04 1ceeA4 SER 88 HB3 0.08 0.08 0.07 -0.04 3.93 4.12 1ceeA4 SER 89 H 0.11 0.26 -0.03 -0.55 8.46 8.25 1ceeA4 SER 89 HA 0.15 0.07 0.40 -0.75 4.49 4.36 1ceeA4 SER 89 HB2 0.10 0.15 0.18 -0.04 3.95 4.34 1ceeA4 SER 89 HB3 -0.29 -0.06 0.13 -0.04 3.93 3.67 1ceeA4 PHE 90 H 0.26 0.33 -0.20 -0.55 8.34 8.18 1ceeA4 PHE 90 HA -0.28 -0.02 0.32 -0.75 4.62 3.89 1ceeA4 PHE 90 HB2 0.18 -0.02 0.05 -0.04 3.15 3.32 1ceeA4 PHE 90 HB3 0.01 0.20 0.13 -0.04 3.06 3.36 1ceeA4 PHE 90 HD2 -0.12 0.01 -0.15 -0.04 7.28 6.98 1ceeA4 PHE 90 HE2 -0.15 -0.02 -0.17 -0.04 7.38 7.00 1ceeA4 PHE 90 HZ -0.13 0.15 -0.07 -0.04 7.32 7.23 1ceeA4 GLU 91 H 0.17 0.61 -0.12 -0.55 8.60 8.71 1ceeA4 GLU 91 HA 0.05 0.03 0.41 -0.75 4.29 4.03 1ceeA4 GLU 91 HB2 0.10 0.10 0.19 -0.04 2.09 2.44 1ceeA4 GLU 91 HB3 0.07 0.02 -0.01 -0.04 1.99 2.03 1ceeA4 GLU 91 HG2 0.11 -0.02 0.04 -0.04 2.34 2.42 1ceeA4 GLU 91 HG3 0.07 -0.02 0.01 -0.04 2.34 2.36 1ceeA4 ASN 92 H 0.05 0.46 -0.19 -0.55 8.53 8.30 1ceeA4 ASN 92 HA 0.10 0.25 0.42 -0.75 4.76 4.78 1ceeA4 ASN 92 HB2 0.40 0.08 0.12 -0.04 2.88 3.44 1ceeA4 ASN 92 HB3 0.57 -0.12 -0.04 -0.04 2.79 3.16 1ceeA4 ASN 92 HD21 0.29 -0.03 -0.03 -0.04 7.03 7.22 1ceeA4 ASN 92 HD22 0.14 -0.01 -0.01 -0.04 7.74 7.81 1ceeA4 VAL 93 H -0.30 0.62 -0.07 -0.55 8.24 7.94 1ceeA4 VAL 93 HA -0.51 -0.10 0.39 -0.75 4.13 3.16 1ceeA4 VAL 93 HB -0.71 0.20 0.25 -0.04 2.12 1.81 1ceeA4 VAL 93 HG13 -0.72 -0.00 -0.14 -0.04 0.97 0.06 1ceeA4 VAL 93 HG23 -0.92 -0.04 -0.21 -0.04 0.95 -0.27 1ceeA4 LYS 94 H -0.34 0.43 -0.30 -0.55 8.42 7.66 1ceeA4 LYS 94 HA -0.22 0.13 0.70 -0.75 4.32 4.18 1ceeA4 LYS 94 HB2 -0.20 0.01 0.09 -0.04 1.87 1.73 1ceeA4 LYS 94 HB3 -0.44 -0.05 0.06 -0.04 1.79 1.32 1ceeA4 LYS 94 HG2 -0.23 0.14 0.07 -0.04 1.46 1.40 1ceeA4 LYS 94 HG3 -0.12 0.04 -0.25 -0.04 1.46 1.09 1ceeA4 LYS 94 HD2 -0.09 -0.01 -0.03 -0.04 1.69 1.53 1ceeA4 LYS 94 HD3 -0.21 -0.05 -0.00 -0.04 1.68 1.37 1ceeA4 LYS 94 HE2 -0.04 0.04 0.02 -0.04 2.99 2.96 1ceeA4 LYS 94 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 1ceeA4 GLU 95 H -0.06 0.07 -0.48 -0.55 8.60 7.59 1ceeA4 GLU 95 HA -0.03 0.17 0.81 -0.75 4.29 4.49 1ceeA4 GLU 95 HB2 -0.02 0.16 0.11 -0.04 2.09 2.30 1ceeA4 GLU 95 HB3 0.01 -0.05 0.26 -0.04 1.99 2.17 1ceeA4 GLU 95 HG2 -0.04 0.17 -0.08 -0.04 2.34 2.35 1ceeA4 GLU 95 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.22 1ceeA4 LYS 96 H 0.05 0.06 -0.13 -0.55 8.42 7.84 1ceeA4 LYS 96 HA 0.04 0.03 0.36 -0.75 4.32 3.99 1ceeA4 LYS 96 HB2 0.22 -0.09 -0.27 -0.04 1.87 1.68 1ceeA4 LYS 96 HB3 0.21 -0.09 -0.07 -0.04 1.79 1.80 1ceeA4 LYS 96 HG2 0.04 0.05 0.28 -0.04 1.46 1.78 1ceeA4 LYS 96 HG3 0.09 -0.03 0.13 -0.04 1.46 1.61 1ceeA4 LYS 96 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 1ceeA4 LYS 96 HD3 0.02 -0.06 0.01 -0.04 1.68 1.61 1ceeA4 LYS 96 HE2 -0.10 -0.04 -0.09 -0.04 2.99 2.72 1ceeA4 LYS 96 HE3 -0.02 0.01 0.08 -0.04 2.99 3.02 1ceeA4 TRP 97 H 0.49 0.69 0.08 -0.55 7.97 8.68 1ceeA4 TRP 97 HA -0.02 0.05 0.48 -0.75 4.62 4.38 1ceeA4 TRP 97 HB2 -0.08 0.12 0.20 -0.04 3.23 3.43 1ceeA4 TRP 97 HB3 -0.01 0.01 -0.03 -0.04 3.23 3.16 1ceeA4 TRP 97 HD1 -0.02 0.09 -0.45 -0.04 7.22 6.80 1ceeA4 TRP 97 HE1 0.04 0.05 -0.04 -0.04 10.20 10.22 1ceeA4 TRP 97 HE3 0.07 0.13 -0.10 -0.04 7.59 7.65 1ceeA4 TRP 97 HZ2 0.08 0.14 -0.26 -0.04 7.44 7.36 1ceeA4 TRP 97 HZ3 0.10 0.37 -0.04 -0.04 7.13 7.52 1ceeA4 TRP 97 HH2 0.08 -0.07 -0.18 -0.04 7.19 6.98 1ceeA4 VAL 98 H 0.08 0.33 0.08 -0.55 8.24 8.17 1ceeA4 VAL 98 HA -0.17 0.10 0.44 -0.75 4.13 3.75 1ceeA4 VAL 98 HB -0.16 0.05 0.15 -0.04 2.12 2.13 1ceeA4 VAL 98 HG13 -0.50 0.02 -0.06 -0.04 0.97 0.38 1ceeA4 VAL 98 HG23 -0.14 0.07 0.06 -0.04 0.95 0.90 1ceeA4 PRO 99 HA -0.09 0.11 0.29 -0.51 4.44 4.24 1ceeA4 PRO 99 HB2 -0.01 0.07 -0.17 -0.04 2.28 2.13 1ceeA4 PRO 99 HB3 -0.03 0.10 0.02 -0.04 2.02 2.07 1ceeA4 PRO 99 HG2 -0.00 -0.01 -0.17 -0.04 2.03 1.81 1ceeA4 PRO 99 HG3 -0.03 0.16 -0.05 -0.04 2.03 2.07 1ceeA4 PRO 99 HD2 -0.02 -0.17 -0.09 -0.04 3.68 3.35 1ceeA4 PRO 99 HD3 -0.10 0.34 0.01 -0.04 3.65 3.86 1ceeA4 GLU 100 H -0.03 0.19 -0.72 -0.55 8.60 7.48 1ceeA4 GLU 100 HA -0.04 0.00 0.29 -0.75 4.29 3.80 1ceeA4 GLU 100 HB2 -0.05 0.22 0.10 -0.04 2.09 2.31 1ceeA4 GLU 100 HB3 -0.05 -0.06 -0.05 -0.04 1.99 1.79 1ceeA4 GLU 100 HG2 -0.05 -0.10 0.05 -0.04 2.34 2.20 1ceeA4 GLU 100 HG3 -0.09 -0.01 0.08 -0.04 2.34 2.28 1ceeA4 ILE 101 H -0.11 0.43 -0.40 -0.55 8.25 7.62 1ceeA4 ILE 101 HA -0.18 0.06 0.58 -0.75 4.18 3.88 1ceeA4 ILE 101 HB -0.24 0.11 0.03 -0.04 1.89 1.74 1ceeA4 ILE 101 HG12 -0.15 -0.11 -0.04 -0.04 1.49 1.15 1ceeA4 ILE 101 HG13 -0.13 0.26 0.24 -0.04 1.21 1.55 1ceeA4 ILE 101 HG23 -0.99 -0.01 -0.03 -0.04 0.93 -0.14 1ceeA4 ILE 101 HD13 -0.01 -0.05 -0.08 -0.04 0.88 0.70 1ceeA4 THR 102 H -0.17 0.53 -0.00 -0.55 8.28 8.09 1ceeA4 THR 102 HA 0.03 0.10 -0.06 -0.75 4.39 3.72 1ceeA4 THR 102 HB -0.05 0.00 0.03 -0.04 4.32 4.26 1ceeA4 THR 102 HG23 -0.36 -0.02 -0.19 -0.04 1.22 0.62 1ceeA4 HIS 103 H 0.07 0.45 -0.63 -0.55 8.41 7.75 1ceeA4 HIS 103 HA -0.01 0.01 0.40 -0.75 4.63 4.28 1ceeA4 HIS 103 HB2 -0.02 0.03 0.01 -0.04 3.26 3.24 1ceeA4 HIS 103 HB3 0.00 0.12 -0.03 -0.04 3.20 3.25 1ceeA4 HIS 103 HD2 0.04 0.03 -0.17 -0.04 6.97 6.82 1ceeA4 HIS 103 HE1 0.00 -0.05 -0.01 -0.04 7.75 7.64 1ceeA4 HIS 104 H 0.13 0.32 -0.42 -0.55 8.41 7.90 1ceeA4 HIS 104 HA 0.06 0.06 0.71 -0.75 4.63 4.70 1ceeA4 HIS 104 HB2 0.05 -0.06 0.07 -0.04 3.26 3.29 1ceeA4 HIS 104 HB3 -0.09 0.13 0.20 -0.04 3.20 3.40 1ceeA4 HIS 104 HD2 0.07 -0.02 0.07 -0.04 6.97 7.05 1ceeA4 HIS 104 HE1 0.13 -0.01 -0.06 -0.04 7.75 7.77 1ceeA4 CYS 105 H -0.05 0.78 0.02 -0.55 8.50 8.70 1ceeA4 CYS 105 HA -0.13 0.12 0.61 -0.75 4.58 4.43 1ceeA4 CYS 105 HB2 -0.12 -0.15 0.12 -0.04 2.97 2.77 1ceeA4 CYS 105 HB3 -0.38 0.09 -0.01 -0.04 2.97 2.63 1ceeA4 PRO 106 HA 0.19 0.05 0.47 -0.51 4.44 4.64 1ceeA4 PRO 106 HB2 0.03 -0.02 0.08 -0.04 2.28 2.33 1ceeA4 PRO 106 HB3 0.00 0.03 0.14 -0.04 2.02 2.16 1ceeA4 PRO 106 HG2 -0.01 -0.04 -0.03 -0.04 2.03 1.90 1ceeA4 PRO 106 HG3 -0.03 0.02 0.04 -0.04 2.03 2.01 1ceeA4 PRO 106 HD2 -0.04 0.01 0.10 -0.04 3.68 3.71 1ceeA4 PRO 106 HD3 -0.04 0.36 -0.07 -0.04 3.65 3.86 1ceeA4 LYS 107 H -0.01 -0.05 -0.51 -0.55 8.42 7.29 1ceeA4 LYS 107 HA 0.00 0.17 0.75 -0.75 4.32 4.49 1ceeA4 LYS 107 HB2 -0.04 0.04 -0.09 -0.04 1.87 1.74 1ceeA4 LYS 107 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.75 1ceeA4 LYS 107 HG2 -0.03 -0.02 -0.00 -0.04 1.46 1.37 1ceeA4 LYS 107 HG3 -0.02 -0.05 -0.03 -0.04 1.46 1.32 1ceeA4 LYS 107 HD2 -0.06 -0.07 0.04 -0.04 1.69 1.55 1ceeA4 LYS 107 HD3 -0.06 0.06 0.01 -0.04 1.68 1.66 1ceeA4 LYS 107 HE2 -0.06 0.01 0.03 -0.04 2.99 2.94 1ceeA4 LYS 107 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 1ceeA4 THR 108 H -0.08 -0.09 -0.12 -0.55 8.28 7.44 1ceeA4 THR 108 HA -0.15 0.09 0.35 -0.75 4.39 3.93 1ceeA4 THR 108 HB -0.04 0.05 -0.11 -0.04 4.32 4.18 1ceeA4 THR 108 HG23 0.03 -0.02 0.00 -0.04 1.22 1.20 1ceeA4 PRO 109 HA -0.34 0.14 0.48 -0.51 4.44 4.21 1ceeA4 PRO 109 HB2 -0.10 -0.21 -0.05 -0.04 2.28 1.88 1ceeA4 PRO 109 HB3 -0.11 0.15 0.13 -0.04 2.02 2.15 1ceeA4 PRO 109 HG2 -0.10 -0.30 0.30 -0.04 2.03 1.88 1ceeA4 PRO 109 HG3 -0.08 0.32 0.14 -0.04 2.03 2.37 1ceeA4 PRO 109 HD2 -0.13 0.03 0.17 -0.04 3.68 3.71 1ceeA4 PRO 109 HD3 -0.13 0.15 0.27 -0.04 3.65 3.90 1ceeA4 PHE 110 H -0.04 0.13 0.21 -0.55 8.34 8.09 1ceeA4 PHE 110 HA 0.10 0.15 0.97 -0.75 4.62 5.09 1ceeA4 PHE 110 HB2 0.02 -0.05 0.12 -0.04 3.15 3.20 1ceeA4 PHE 110 HB3 0.04 -0.05 -0.00 -0.04 3.06 3.01 1ceeA4 PHE 110 HD2 0.02 -0.02 -0.09 -0.04 7.28 7.15 1ceeA4 PHE 110 HE2 -0.14 -0.03 -0.15 -0.04 7.38 7.03 1ceeA4 PHE 110 HZ -0.09 -0.00 -0.08 -0.04 7.32 7.12 1ceeA4 LEU 111 H 0.15 0.36 0.17 -0.55 8.37 8.51 1ceeA4 LEU 111 HA 0.06 0.13 0.70 -0.75 4.35 4.48 1ceeA4 LEU 111 HB2 0.03 0.01 0.01 -0.04 1.64 1.66 1ceeA4 LEU 111 HB3 0.01 -0.11 -0.01 -0.04 1.64 1.49 1ceeA4 LEU 111 HG -0.06 -0.10 -0.10 -0.04 1.64 1.34 1ceeA4 LEU 111 HD13 -0.08 0.00 -0.28 -0.04 0.93 0.53 1ceeA4 LEU 111 HD23 -0.00 0.01 -0.29 -0.04 0.89 0.57 1ceeA4 LEU 112 H 0.06 0.56 0.33 -0.55 8.37 8.77 1ceeA4 LEU 112 HA 0.08 0.16 0.81 -0.75 4.35 4.65 1ceeA4 LEU 112 HB2 0.10 0.14 0.13 -0.04 1.64 1.97 1ceeA4 LEU 112 HB3 0.24 -0.22 0.24 -0.04 1.64 1.86 1ceeA4 LEU 112 HG -0.03 0.08 -0.01 -0.04 1.64 1.63 1ceeA4 LEU 112 HD13 -0.06 0.00 -0.13 -0.04 0.93 0.70 1ceeA4 LEU 112 HD23 0.10 -0.03 -0.22 -0.04 0.89 0.70 1ceeA4 VAL 113 H 0.10 0.45 0.14 -0.55 8.24 8.37 1ceeA4 VAL 113 HA -0.06 0.41 0.98 -0.75 4.13 4.70 1ceeA4 VAL 113 HB 0.03 -0.06 -0.06 -0.04 2.12 1.98 1ceeA4 VAL 113 HG13 -0.10 -0.03 -0.27 -0.04 0.97 0.53 1ceeA4 VAL 113 HG23 -0.11 0.05 -0.37 -0.04 0.95 0.47 1ceeA4 GLY 114 H -0.02 0.70 0.45 -0.55 8.43 9.01 1ceeA4 GLY 114 HA2 0.06 0.15 0.88 -0.51 4.01 4.60 1ceeA4 GLY 114 HA3 0.19 -0.00 0.36 -0.51 4.01 4.05 1ceeA4 THR 115 H -0.20 0.63 0.34 -0.55 8.28 8.50 1ceeA4 THR 115 HA -0.06 0.42 0.95 -0.75 4.39 4.95 1ceeA4 THR 115 HB -0.05 0.13 0.07 -0.04 4.32 4.42 1ceeA4 THR 115 HG23 -0.00 -0.03 0.16 -0.04 1.22 1.31 1ceeA4 GLN 116 H -0.03 0.09 0.23 -0.55 8.47 8.21 1ceeA4 GLN 116 HA -0.01 -0.05 0.39 -0.75 4.36 3.93 1ceeA4 GLN 116 HB2 -0.10 0.13 -0.32 -0.04 2.15 1.82 1ceeA4 GLN 116 HB3 -0.07 -0.05 0.39 -0.04 2.02 2.24 1ceeA4 GLN 116 HG2 -0.01 0.06 -0.02 -0.04 2.40 2.38 1ceeA4 GLN 116 HG3 -0.03 0.08 0.00 -0.04 2.39 2.40 1ceeA4 GLN 116 HE21 0.02 0.06 -0.02 -0.04 6.97 6.99 1ceeA4 GLN 116 HE22 0.02 0.03 -0.02 -0.04 7.69 7.67 1ceeA4 ILE 117 H -0.01 0.01 0.10 -0.55 8.25 7.80 1ceeA4 ILE 117 HA -0.02 0.27 0.60 -0.75 4.18 4.27 1ceeA4 ILE 117 HB -0.00 -0.04 -0.08 -0.04 1.89 1.73 1ceeA4 ILE 117 HG12 -0.03 0.15 -0.27 -0.04 1.49 1.30 1ceeA4 ILE 117 HG13 -0.01 -0.19 -0.17 -0.04 1.21 0.80 1ceeA4 ILE 117 HG23 -0.01 0.04 -0.08 -0.04 0.93 0.85 1ceeA4 ILE 117 HD13 -0.01 -0.01 -0.21 -0.04 0.88 0.61 1ceeA4 ASP 118 H 0.00 -0.05 0.06 -0.55 8.40 7.86 1ceeA4 ASP 118 HA -0.01 0.15 0.28 -0.75 4.63 4.31 1ceeA4 ASP 118 HB2 -0.01 0.16 -0.01 -0.04 2.71 2.82 1ceeA4 ASP 118 HB3 -0.00 -0.05 0.11 -0.04 2.70 2.72 1ceeA4 LEU 119 H -0.01 -0.05 -0.74 -0.55 8.37 7.02 1ceeA4 LEU 119 HA -0.01 0.19 0.70 -0.75 4.35 4.48 1ceeA4 LEU 119 HB2 -0.02 0.04 -0.01 -0.04 1.64 1.61 1ceeA4 LEU 119 HB3 -0.01 0.06 -0.01 -0.04 1.64 1.64 1ceeA4 LEU 119 HG -0.00 -0.15 -0.13 -0.04 1.64 1.31 1ceeA4 LEU 119 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.88 1ceeA4 LEU 119 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.85 1ceeA4 ARG 120 H -0.02 0.02 -0.14 -0.55 8.46 7.76 1ceeA4 ARG 120 HA -0.02 0.05 0.38 -0.75 4.34 4.00 1ceeA4 ARG 120 HB2 -0.03 0.08 0.23 -0.04 1.90 2.15 1ceeA4 ARG 120 HB3 -0.01 0.01 0.04 -0.04 1.80 1.79 1ceeA4 ARG 120 HG2 -0.02 0.02 0.09 -0.04 1.67 1.72 1ceeA4 ARG 120 HG3 -0.03 -0.03 -0.00 -0.04 1.67 1.56 1ceeA4 ARG 120 HD2 0.01 0.14 -0.01 -0.04 3.22 3.32 1ceeA4 ARG 120 HD3 0.00 -0.08 -0.05 -0.04 3.22 3.05 1ceeA4 ASP 121 H -0.01 0.36 -0.59 -0.55 8.40 7.61 1ceeA4 ASP 121 HA -0.01 0.18 0.71 -0.75 4.63 4.77 1ceeA4 ASP 121 HB2 -0.01 0.00 -0.07 -0.04 2.71 2.60 1ceeA4 ASP 121 HB3 -0.01 0.00 0.09 -0.04 2.70 2.74 1ceeA4 ASP 122 H -0.01 0.52 -0.49 -0.55 8.40 7.88 1ceeA4 ASP 122 HA -0.01 0.24 0.99 -0.75 4.63 5.11 1ceeA4 ASP 122 HB2 -0.01 0.09 0.31 -0.04 2.71 3.05 1ceeA4 ASP 122 HB3 -0.01 -0.24 0.21 -0.04 2.70 2.63 1ceeA4 PRO 123 HA -0.01 0.07 0.35 -0.51 4.44 4.34 1ceeA4 PRO 123 HB2 -0.00 0.03 0.02 -0.04 2.28 2.28 1ceeA4 PRO 123 HB3 -0.01 0.07 0.06 -0.04 2.02 2.11 1ceeA4 PRO 123 HG2 -0.00 0.07 0.07 -0.04 2.03 2.12 1ceeA4 PRO 123 HG3 -0.01 0.08 0.03 -0.04 2.03 2.10 1ceeA4 PRO 123 HD2 -0.01 0.08 0.23 -0.04 3.68 3.95 1ceeA4 PRO 123 HD3 -0.01 0.39 -0.15 -0.04 3.65 3.84 1ceeA4 SER 124 H -0.01 0.15 -0.30 -0.55 8.46 7.76 1ceeA4 SER 124 HA -0.00 0.10 0.32 -0.75 4.49 4.14 1ceeA4 SER 124 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.91 1ceeA4 SER 124 HB3 -0.00 0.05 -0.07 -0.04 3.93 3.87 1ceeA4 THR 125 H -0.01 0.35 -0.26 -0.55 8.28 7.82 1ceeA4 THR 125 HA -0.00 0.15 0.78 -0.75 4.39 4.57 1ceeA4 THR 125 HB -0.00 -0.02 0.06 -0.04 4.32 4.32 1ceeA4 THR 125 HG23 -0.00 0.00 0.01 -0.04 1.22 1.19 1ceeA4 ILE 126 H -0.01 0.60 0.12 -0.55 8.25 8.41 1ceeA4 ILE 126 HA -0.01 0.00 0.36 -0.75 4.18 3.78 1ceeA4 ILE 126 HB -0.01 -0.08 0.10 -0.04 1.89 1.86 1ceeA4 ILE 126 HG12 -0.01 -0.07 0.00 -0.04 1.49 1.37 1ceeA4 ILE 126 HG13 -0.01 0.15 0.02 -0.04 1.21 1.32 1ceeA4 ILE 126 HG23 -0.01 0.01 -0.03 -0.04 0.93 0.85 1ceeA4 ILE 126 HD13 -0.01 -0.09 -0.50 -0.04 0.88 0.24 1ceeA4 GLU 127 H -0.01 0.87 -0.02 -0.55 8.60 8.90 1ceeA4 GLU 127 HA -0.01 0.05 0.44 -0.75 4.29 4.02 1ceeA4 GLU 127 HB2 -0.00 0.09 -0.02 -0.04 2.09 2.12 1ceeA4 GLU 127 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.95 1ceeA4 GLU 127 HG2 -0.01 -0.10 0.03 -0.04 2.34 2.22 1ceeA4 GLU 127 HG3 -0.01 -0.07 -0.03 -0.04 2.34 2.19 1ceeA4 LYS 128 H -0.00 0.12 -0.66 -0.55 8.42 7.32 1ceeA4 LYS 128 HA -0.00 0.05 0.44 -0.75 4.32 4.05 1ceeA4 LYS 128 HB2 -0.00 0.27 0.28 -0.04 1.87 2.37 1ceeA4 LYS 128 HB3 -0.00 0.04 0.28 -0.04 1.79 2.07 1ceeA4 LYS 128 HG2 0.00 -0.04 -0.21 -0.04 1.46 1.17 1ceeA4 LYS 128 HG3 0.00 -0.01 0.06 -0.04 1.46 1.46 1ceeA4 LYS 128 HD2 0.00 -0.06 0.03 -0.04 1.69 1.62 1ceeA4 LYS 128 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.60 1ceeA4 LYS 128 HE2 0.00 0.02 0.05 -0.04 2.99 3.02 1ceeA4 LYS 128 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 1ceeA4 LEU 129 H -0.00 0.55 -0.04 -0.55 8.37 8.34 1ceeA4 LEU 129 HA -0.00 0.13 0.86 -0.75 4.35 4.59 1ceeA4 LEU 129 HB2 -0.00 -0.17 0.05 -0.04 1.64 1.47 1ceeA4 LEU 129 HB3 0.00 -0.00 0.03 -0.04 1.64 1.63 1ceeA4 LEU 129 HG -0.00 0.32 0.06 -0.04 1.64 1.97 1ceeA4 LEU 129 HD13 -0.01 0.09 -0.30 -0.04 0.93 0.67 1ceeA4 LEU 129 HD23 -0.00 -0.03 -0.09 -0.04 0.89 0.72 1ceeA4 ALA 130 H -0.01 0.36 -0.08 -0.55 8.40 8.12 1ceeA4 ALA 130 HA -0.01 0.10 0.53 -0.75 4.34 4.19 1ceeA4 ALA 130 HB3 -0.01 -0.05 0.15 -0.04 1.41 1.46 1ceeA4 LYS 131 H -0.00 0.12 -0.85 -0.55 8.42 7.13 1ceeA4 LYS 131 HA -0.01 0.19 0.85 -0.75 4.32 4.60 1ceeA4 LYS 131 HB2 -0.00 0.04 -0.04 -0.04 1.87 1.82 1ceeA4 LYS 131 HB3 -0.00 -0.01 0.15 -0.04 1.79 1.89 1ceeA4 LYS 131 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.44 1ceeA4 LYS 131 HG3 -0.01 0.10 -0.06 -0.04 1.46 1.46 1ceeA4 LYS 131 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 1ceeA4 LYS 131 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1ceeA4 LYS 131 HE2 -0.01 -0.01 -0.18 -0.04 2.99 2.75 1ceeA4 LYS 131 HE3 -0.00 0.05 -0.03 -0.04 2.99 2.96 1ceeA4 ASN 132 H -0.00 0.60 0.03 -0.55 8.53 8.61 1ceeA4 ASN 132 HA 0.00 0.22 1.02 -0.75 4.76 5.24 1ceeA4 ASN 132 HB2 0.00 -0.01 0.28 -0.04 2.88 3.10 1ceeA4 ASN 132 HB3 0.00 -0.07 0.02 -0.04 2.79 2.70 1ceeA4 ASN 132 HD21 0.00 0.23 0.03 -0.04 7.03 7.25 1ceeA4 ASN 132 HD22 0.00 -0.10 0.02 -0.04 7.74 7.62 1ceeA4 LYS 133 H -0.00 0.27 0.26 -0.55 8.42 8.40 1ceeA4 LYS 133 HA 0.00 0.06 0.29 -0.75 4.32 3.92 1ceeA4 LYS 133 HB2 0.01 -0.08 0.05 -0.04 1.87 1.81 1ceeA4 LYS 133 HB3 0.01 0.16 0.38 -0.04 1.79 2.29 1ceeA4 LYS 133 HG2 0.01 -0.04 -0.10 -0.04 1.46 1.29 1ceeA4 LYS 133 HG3 0.01 0.17 -0.60 -0.04 1.46 0.99 1ceeA4 LYS 133 HD2 0.00 -0.11 -0.01 -0.04 1.69 1.53 1ceeA4 LYS 133 HD3 0.01 0.07 -0.17 -0.04 1.68 1.54 1ceeA4 LYS 133 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 1ceeA4 LYS 133 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1ceeA4 GLN 134 H 0.00 0.09 0.24 -0.55 8.47 8.26 1ceeA4 GLN 134 HA 0.00 0.19 0.94 -0.75 4.36 4.74 1ceeA4 GLN 134 HB2 0.00 -0.03 0.03 -0.04 2.15 2.10 1ceeA4 GLN 134 HB3 -0.00 0.01 -0.00 -0.04 2.02 1.98 1ceeA4 GLN 134 HG2 0.02 -0.07 0.03 -0.04 2.40 2.33 1ceeA4 GLN 134 HG3 0.01 0.01 -0.27 -0.04 2.39 2.11 1ceeA4 GLN 134 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 1ceeA4 GLN 134 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66 1ceeA4 LYS 135 H -0.02 0.16 0.13 -0.55 8.42 8.14 1ceeA4 LYS 135 HA -0.02 0.11 0.51 -0.75 4.32 4.16 1ceeA4 LYS 135 HB2 -0.04 0.07 0.06 -0.04 1.87 1.92 1ceeA4 LYS 135 HB3 -0.03 0.20 -0.09 -0.04 1.79 1.83 1ceeA4 LYS 135 HG2 -0.06 -0.08 -0.06 -0.04 1.46 1.21 1ceeA4 LYS 135 HG3 -0.06 0.02 -0.09 -0.04 1.46 1.29 1ceeA4 LYS 135 HD2 -0.02 -0.25 -0.27 -0.04 1.69 1.10 1ceeA4 LYS 135 HD3 -0.03 -0.02 -0.08 -0.04 1.68 1.51 1ceeA4 LYS 135 HE2 -0.03 0.03 -0.13 -0.04 2.99 2.82 1ceeA4 LYS 135 HE3 -0.02 0.12 -0.42 -0.04 2.99 2.63 1ceeA4 PRO 136 HA -0.04 0.16 0.60 -0.51 4.44 4.65 1ceeA4 PRO 136 HB2 -0.03 0.08 -0.04 -0.04 2.28 2.25 1ceeA4 PRO 136 HB3 -0.03 -0.06 0.07 -0.04 2.02 1.96 1ceeA4 PRO 136 HG2 -0.03 0.03 0.05 -0.04 2.03 2.04 1ceeA4 PRO 136 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 1ceeA4 PRO 136 HD2 -0.03 0.15 0.24 -0.04 3.68 3.99 1ceeA4 PRO 136 HD3 -0.02 0.12 0.18 -0.04 3.65 3.88 1ceeA4 ILE 137 H -0.04 0.37 0.30 -0.55 8.25 8.34 1ceeA4 ILE 137 HA -0.13 0.14 0.82 -0.75 4.18 4.26 1ceeA4 ILE 137 HB 0.19 -0.09 0.11 -0.04 1.89 2.05 1ceeA4 ILE 137 HG12 0.01 0.28 0.13 -0.04 1.49 1.87 1ceeA4 ILE 137 HG13 0.26 -0.07 -0.01 -0.04 1.21 1.36 1ceeA4 ILE 137 HG23 -0.14 -0.00 -0.03 -0.04 0.93 0.71 1ceeA4 ILE 137 HD13 -0.34 0.02 -0.12 -0.04 0.88 0.40 1ceeA4 THR 138 H -0.09 0.12 0.17 -0.55 8.28 7.93 1ceeA4 THR 138 HA 0.02 0.27 0.75 -0.75 4.39 4.68 1ceeA4 THR 138 HB -0.01 0.05 0.13 -0.04 4.32 4.46 1ceeA4 THR 138 HG23 -0.04 0.05 -0.01 -0.04 1.22 1.18 1ceeA4 PRO 139 HA 0.17 0.09 0.33 -0.51 4.44 4.52 1ceeA4 PRO 139 HB2 0.10 0.06 0.01 -0.04 2.28 2.41 1ceeA4 PRO 139 HB3 0.34 0.09 0.05 -0.04 2.02 2.45 1ceeA4 PRO 139 HG2 0.08 0.10 0.07 -0.04 2.03 2.24 1ceeA4 PRO 139 HG3 0.14 0.06 0.06 -0.04 2.03 2.26 1ceeA4 PRO 139 HD2 0.03 0.10 0.20 -0.04 3.68 3.98 1ceeA4 PRO 139 HD3 0.06 0.22 0.23 -0.04 3.65 4.12 1ceeA4 GLU 140 H -0.02 0.15 -0.17 -0.55 8.60 8.01 1ceeA4 GLU 140 HA -0.06 0.15 0.41 -0.75 4.29 4.04 1ceeA4 GLU 140 HB2 -0.03 -0.03 0.03 -0.04 2.09 2.02 1ceeA4 GLU 140 HB3 -0.03 0.09 0.00 -0.04 1.99 2.01 1ceeA4 GLU 140 HG2 -0.01 0.08 0.01 -0.04 2.34 2.38 1ceeA4 GLU 140 HG3 -0.00 -0.10 0.03 -0.04 2.34 2.23 1ceeA4 THR 141 H -0.08 0.03 -0.25 -0.55 8.28 7.44 1ceeA4 THR 141 HA -0.02 0.13 0.41 -0.75 4.39 4.16 1ceeA4 THR 141 HB -0.16 0.02 0.09 -0.04 4.32 4.23 1ceeA4 THR 141 HG23 -0.28 0.02 0.01 -0.04 1.22 0.94 1ceeA4 ALA 142 H -0.17 0.43 -0.22 -0.55 8.40 7.89 1ceeA4 ALA 142 HA -0.02 0.09 0.48 -0.75 4.34 4.14 1ceeA4 ALA 142 HB3 -0.39 0.00 -0.03 -0.04 1.41 0.95 1ceeA4 GLU 143 H -0.72 0.72 -0.03 -0.55 8.60 8.02 1ceeA4 GLU 143 HA -0.24 -0.03 0.32 -0.75 4.29 3.59 1ceeA4 GLU 143 HB2 -0.11 -0.01 0.11 -0.04 2.09 2.04 1ceeA4 GLU 143 HB3 -0.15 0.02 0.17 -0.04 1.99 1.99 1ceeA4 GLU 143 HG2 -0.02 0.03 -0.22 -0.04 2.34 2.09 1ceeA4 GLU 143 HG3 0.04 -0.03 0.02 -0.04 2.34 2.33 1ceeA4 LYS 144 H -0.14 0.34 -0.60 -0.55 8.42 7.46 1ceeA4 LYS 144 HA -0.05 0.04 0.36 -0.75 4.32 3.92 1ceeA4 LYS 144 HB2 -0.04 0.07 0.12 -0.04 1.87 1.98 1ceeA4 LYS 144 HB3 -0.03 0.19 0.13 -0.04 1.79 2.04 1ceeA4 LYS 144 HG2 -0.03 0.01 -0.12 -0.04 1.46 1.27 1ceeA4 LYS 144 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.37 1ceeA4 LYS 144 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.62 1ceeA4 LYS 144 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.62 1ceeA4 LYS 144 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 1ceeA4 LYS 144 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1ceeA4 LEU 145 H -0.13 0.34 -0.16 -0.55 8.37 7.87 1ceeA4 LEU 145 HA -0.15 0.02 0.42 -0.75 4.35 3.89 1ceeA4 LEU 145 HB2 -0.29 0.17 0.22 -0.04 1.64 1.69 1ceeA4 LEU 145 HB3 -0.30 -0.00 -0.04 -0.04 1.64 1.26 1ceeA4 LEU 145 HG -0.38 0.01 0.03 -0.04 1.64 1.26 1ceeA4 LEU 145 HD13 -0.19 0.03 0.05 -0.04 0.93 0.79 1ceeA4 LEU 145 HD23 -1.24 -0.02 -0.03 -0.04 0.89 -0.45 1ceeA4 ALA 146 H -0.12 0.47 -0.30 -0.55 8.40 7.91 1ceeA4 ALA 146 HA -0.00 -0.01 0.25 -0.75 4.34 3.82 1ceeA4 ALA 146 HB3 0.06 -0.01 -0.09 -0.04 1.41 1.33 1ceeA4 ARG 147 H -0.04 0.38 -0.54 -0.55 8.46 7.71 1ceeA4 ARG 147 HA 0.00 0.20 0.77 -0.75 4.34 4.56 1ceeA4 ARG 147 HB2 -0.00 -0.04 0.08 -0.04 1.90 1.89 1ceeA4 ARG 147 HB3 -0.01 -0.01 0.05 -0.04 1.80 1.79 1ceeA4 ARG 147 HG2 -0.02 -0.14 0.08 -0.04 1.67 1.54 1ceeA4 ARG 147 HG3 -0.03 0.19 0.00 -0.04 1.67 1.79 1ceeA4 ARG 147 HD2 -0.02 -0.02 -0.13 -0.04 3.22 3.02 1ceeA4 ARG 147 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 1ceeA4 ASP 148 H -0.05 0.61 0.21 -0.55 8.40 8.62 1ceeA4 ASP 148 HA -0.04 0.06 0.56 -0.75 4.63 4.46 1ceeA4 ASP 148 HB2 -0.06 0.03 0.01 -0.04 2.71 2.64 1ceeA4 ASP 148 HB3 -0.09 -0.01 0.05 -0.04 2.70 2.60 1ceeA4 LEU 149 H -0.07 0.86 -0.01 -0.55 8.37 8.61 1ceeA4 LEU 149 HA -0.09 0.16 0.73 -0.75 4.35 4.40 1ceeA4 LEU 149 HB2 -0.11 0.04 0.02 -0.04 1.64 1.54 1ceeA4 LEU 149 HB3 -0.20 -0.03 0.14 -0.04 1.64 1.51 1ceeA4 LEU 149 HG -0.14 -0.06 -0.07 -0.04 1.64 1.32 1ceeA4 LEU 149 HD13 -0.22 -0.02 -0.06 -0.04 0.93 0.59 1ceeA4 LEU 149 HD23 -0.16 0.01 0.10 -0.04 0.89 0.79 1ceeA4 LYS 150 H -0.01 0.21 -0.79 -0.55 8.42 7.28 1ceeA4 LYS 150 HA 0.04 0.05 0.26 -0.75 4.32 3.92 1ceeA4 LYS 150 HB2 0.14 0.17 0.01 -0.04 1.87 2.15 1ceeA4 LYS 150 HB3 0.08 -0.03 0.14 -0.04 1.79 1.93 1ceeA4 LYS 150 HG2 0.02 -0.03 -0.04 -0.04 1.46 1.37 1ceeA4 LYS 150 HG3 0.00 -0.07 -0.43 -0.04 1.46 0.92 1ceeA4 LYS 150 HD2 0.08 0.11 -0.04 -0.04 1.69 1.80 1ceeA4 LYS 150 HD3 0.02 -0.08 -0.03 -0.04 1.68 1.55 1ceeA4 LYS 150 HE2 -0.02 -0.06 -0.05 -0.04 2.99 2.83 1ceeA4 LYS 150 HE3 -0.03 0.02 -0.20 -0.04 2.99 2.74 1ceeA4 ALA 151 H 0.04 -0.03 -0.52 -0.55 8.40 7.35 1ceeA4 ALA 151 HA 0.25 0.00 0.50 -0.75 4.34 4.33 1ceeA4 ALA 151 HB3 0.07 -0.03 0.12 -0.04 1.41 1.53 1ceeA4 VAL 152 H 0.11 0.28 0.35 -0.55 8.24 8.42 1ceeA4 VAL 152 HA 0.03 0.14 0.47 -0.75 4.13 4.01 1ceeA4 VAL 152 HB 0.01 0.02 0.05 -0.04 2.12 2.16 1ceeA4 VAL 152 HG13 -0.02 0.02 0.11 -0.04 0.97 1.04 1ceeA4 VAL 152 HG23 0.03 -0.07 -0.17 -0.04 0.95 0.70 1ceeA4 LYS 153 H 0.06 0.19 -0.08 -0.55 8.42 8.04 1ceeA4 LYS 153 HA 0.06 0.09 0.26 -0.75 4.32 3.98 1ceeA4 LYS 153 HB2 0.03 0.23 0.27 -0.04 1.87 2.35 1ceeA4 LYS 153 HB3 0.02 -0.07 -0.37 -0.04 1.79 1.32 1ceeA4 LYS 153 HG2 -0.00 -0.06 -0.39 -0.04 1.46 0.96 1ceeA4 LYS 153 HG3 0.04 -0.12 0.10 -0.04 1.46 1.44 1ceeA4 LYS 153 HD2 0.00 0.04 -0.08 -0.04 1.69 1.62 1ceeA4 LYS 153 HD3 -0.01 -0.05 -0.09 -0.04 1.68 1.48 1ceeA4 LYS 153 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 1ceeA4 LYS 153 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 1ceeA4 TYR 154 H 0.14 0.19 0.14 -0.55 8.29 8.20 1ceeA4 TYR 154 HA 0.00 0.18 1.02 -0.75 4.56 5.01 1ceeA4 TYR 154 HB2 -0.01 0.03 -0.04 -0.04 3.06 3.01 1ceeA4 TYR 154 HB3 0.01 0.00 0.13 -0.04 2.98 3.07 1ceeA4 TYR 154 HD2 0.01 0.03 -0.12 -0.04 7.15 7.04 1ceeA4 TYR 154 HE2 0.11 -0.06 -0.11 -0.04 6.85 6.75 1ceeA4 VAL 155 H -0.35 0.75 0.34 -0.55 8.24 8.43 1ceeA4 VAL 155 HA -0.44 0.10 0.75 -0.75 4.13 3.79 1ceeA4 VAL 155 HB -0.18 -0.04 -0.04 -0.04 2.12 1.82 1ceeA4 VAL 155 HG13 -0.11 0.02 -0.31 -0.04 0.97 0.53 1ceeA4 VAL 155 HG23 -0.16 0.01 -0.13 -0.04 0.95 0.63 1ceeA4 GLU 156 H -0.25 0.24 0.15 -0.55 8.60 8.19 1ceeA4 GLU 156 HA -0.13 0.01 1.06 -0.75 4.29 4.48 1ceeA4 GLU 156 HB2 -0.13 -0.03 0.02 -0.04 2.09 1.91 1ceeA4 GLU 156 HB3 -0.05 -0.03 -0.07 -0.04 1.99 1.80 1ceeA4 GLU 156 HG2 0.02 0.18 0.12 -0.04 2.34 2.61 1ceeA4 GLU 156 HG3 0.03 -0.01 -0.09 -0.04 2.34 2.23 1ceeA4 CYS 157 H -0.06 0.63 0.21 -0.55 8.50 8.73 1ceeA4 CYS 157 HA -0.03 0.25 0.56 -0.75 4.58 4.61 1ceeA4 CYS 157 HB2 -0.02 -0.07 -0.15 -0.04 2.97 2.68 1ceeA4 CYS 157 HB3 -0.07 0.26 -0.36 -0.04 2.97 2.76 1ceeA4 SER 158 H 0.01 0.26 0.14 -0.55 8.46 8.33 1ceeA4 SER 158 HA 0.02 0.20 0.84 -0.75 4.49 4.80 1ceeA4 SER 158 HB2 0.02 -0.17 0.17 -0.04 3.95 3.93 1ceeA4 SER 158 HB3 0.02 0.06 0.08 -0.04 3.93 4.05 1ceeA4 ALA 159 H 0.11 0.02 0.19 -0.55 8.40 8.17 1ceeA4 ALA 159 HA 0.11 0.33 0.83 -0.75 4.34 4.85 1ceeA4 ALA 159 HB3 0.04 0.02 -0.17 -0.04 1.41 1.26 1ceeA4 LEU 160 H 0.20 -0.16 0.16 -0.55 8.37 8.02 1ceeA4 LEU 160 HA 0.05 0.24 0.49 -0.75 4.35 4.38 1ceeA4 LEU 160 HB2 0.05 -0.24 0.20 -0.04 1.64 1.60 1ceeA4 LEU 160 HB3 -0.05 0.12 -0.05 -0.04 1.64 1.62 1ceeA4 LEU 160 HG -0.24 -0.03 0.06 -0.04 1.64 1.38 1ceeA4 LEU 160 HD13 -0.11 0.00 0.02 -0.04 0.93 0.80 1ceeA4 LEU 160 HD23 -0.62 0.05 0.04 -0.04 0.89 0.32 1ceeA4 THR 161 H 0.05 -0.21 -0.07 -0.55 8.28 7.50 1ceeA4 THR 161 HA 0.01 0.31 0.61 -0.75 4.39 4.57 1ceeA4 THR 161 HB 0.02 -0.22 -0.01 -0.04 4.32 4.07 1ceeA4 THR 161 HG23 0.01 0.06 -0.02 -0.04 1.22 1.22 1ceeA4 GLN 162 H 0.06 -0.22 -0.53 -0.55 8.47 7.23 1ceeA4 GLN 162 HA 0.07 0.32 0.26 -0.75 4.36 4.25 1ceeA4 GLN 162 HB2 0.05 0.24 0.17 -0.04 2.15 2.56 1ceeA4 GLN 162 HB3 0.07 -0.04 0.13 -0.04 2.02 2.14 1ceeA4 GLN 162 HG2 0.09 0.04 -0.14 -0.04 2.40 2.35 1ceeA4 GLN 162 HG3 0.07 -0.09 -0.96 -0.04 2.39 1.37 1ceeA4 GLN 162 HE21 0.08 -0.04 -0.09 -0.04 6.97 6.89 1ceeA4 GLN 162 HE22 0.04 0.11 0.02 -0.04 7.69 7.82 1ceeA4 LYS 163 H 0.03 -0.15 -0.28 -0.55 8.42 7.46 1ceeA4 LYS 163 HA 0.01 0.13 0.35 -0.75 4.32 4.07 1ceeA4 LYS 163 HB2 0.01 -0.14 0.02 -0.04 1.87 1.72 1ceeA4 LYS 163 HB3 -0.01 0.03 0.02 -0.04 1.79 1.79 1ceeA4 LYS 163 HG2 0.01 0.06 -0.01 -0.04 1.46 1.47 1ceeA4 LYS 163 HG3 0.00 -0.01 -0.06 -0.04 1.46 1.35 1ceeA4 LYS 163 HD2 -0.00 0.04 -0.19 -0.04 1.69 1.49 1ceeA4 LYS 163 HD3 -0.00 0.04 -0.05 -0.04 1.68 1.63 1ceeA4 LYS 163 HE2 -0.01 -0.10 -0.14 -0.04 2.99 2.70 1ceeA4 LYS 163 HE3 -0.03 0.18 -0.19 -0.04 2.99 2.91 1ceeA4 GLY 164 H 0.02 0.22 0.30 -0.55 8.43 8.41 1ceeA4 GLY 164 HA2 0.02 -0.01 0.41 -0.51 4.01 3.92 1ceeA4 GLY 164 HA3 -0.01 0.14 0.40 -0.51 4.01 4.03 1ceeA4 LEU 165 H 0.05 0.55 -0.75 -0.55 8.37 7.67 1ceeA4 LEU 165 HA 0.04 -0.00 0.17 -0.75 4.35 3.81 1ceeA4 LEU 165 HB2 0.09 -0.13 -0.01 -0.04 1.64 1.55 1ceeA4 LEU 165 HB3 0.13 0.07 0.03 -0.04 1.64 1.83 1ceeA4 LEU 165 HG 0.32 0.02 -0.28 -0.04 1.64 1.66 1ceeA4 LEU 165 HD13 0.16 -0.02 -0.08 -0.04 0.93 0.95 1ceeA4 LEU 165 HD23 0.13 0.01 -0.28 -0.04 0.89 0.70 1ceeA4 LYS 166 H 0.13 0.04 -0.39 -0.55 8.42 7.64 1ceeA4 LYS 166 HA 0.43 0.18 0.58 -0.75 4.32 4.75 1ceeA4 LYS 166 HB2 0.24 0.12 0.04 -0.04 1.87 2.23 1ceeA4 LYS 166 HB3 0.14 -0.08 0.07 -0.04 1.79 1.88 1ceeA4 LYS 166 HG2 0.14 -0.00 -0.14 -0.04 1.46 1.42 1ceeA4 LYS 166 HG3 0.37 -0.06 -0.12 -0.04 1.46 1.60 1ceeA4 LYS 166 HD2 0.11 0.00 -0.04 -0.04 1.69 1.72 1ceeA4 LYS 166 HD3 0.12 0.11 0.00 -0.04 1.68 1.88 1ceeA4 LYS 166 HE2 0.07 -0.06 -0.01 -0.04 2.99 2.95 1ceeA4 LYS 166 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 1ceeA4 ASN 167 H 0.06 0.02 -0.07 -0.55 8.53 8.00 1ceeA4 ASN 167 HA 0.03 0.06 0.29 -0.75 4.76 4.39 1ceeA4 ASN 167 HB2 -0.00 -0.02 0.15 -0.04 2.88 2.96 1ceeA4 ASN 167 HB3 -0.02 0.06 -0.03 -0.04 2.79 2.77 1ceeA4 ASN 167 HD21 0.03 -0.14 0.10 -0.04 7.03 6.98 1ceeA4 ASN 167 HD22 0.02 0.06 0.04 -0.04 7.74 7.82 1ceeA4 VAL 168 H -0.06 0.41 -0.68 -0.55 8.24 7.36 1ceeA4 VAL 168 HA -0.15 0.05 0.25 -0.75 4.13 3.53 1ceeA4 VAL 168 HB -0.44 0.06 -0.07 -0.04 2.12 1.62 1ceeA4 VAL 168 HG13 -0.34 -0.03 -0.26 -0.04 0.97 0.30 1ceeA4 VAL 168 HG23 -0.13 -0.04 -0.23 -0.04 0.95 0.50 1ceeA4 PHE 169 H -0.26 0.33 -0.11 -0.55 8.34 7.75 1ceeA4 PHE 169 HA -0.18 -0.00 0.35 -0.75 4.62 4.04 1ceeA4 PHE 169 HB2 -0.95 0.13 0.09 -0.04 3.15 2.38 1ceeA4 PHE 169 HB3 -0.28 -0.02 -0.04 -0.04 3.06 2.67 1ceeA4 PHE 169 HD2 -0.74 0.11 0.05 -0.04 7.28 6.66 1ceeA4 PHE 169 HE2 -0.12 0.01 -0.12 -0.04 7.38 7.12 1ceeA4 PHE 169 HZ -0.06 -0.10 -0.21 -0.04 7.32 6.90 1ceeA4 ASP 170 H 0.05 0.48 -0.35 -0.55 8.40 8.03 1ceeA4 ASP 170 HA 0.09 -0.01 0.25 -0.75 4.63 4.21 1ceeA4 ASP 170 HB2 0.05 0.03 0.00 -0.04 2.71 2.75 1ceeA4 ASP 170 HB3 0.03 0.04 -0.10 -0.04 2.70 2.63 1ceeA4 GLU 171 H -0.02 0.35 -0.67 -0.55 8.60 7.72 1ceeA4 GLU 171 HA -0.00 0.10 0.50 -0.75 4.29 4.13 1ceeA4 GLU 171 HB2 -0.04 0.08 0.04 -0.04 2.09 2.13 1ceeA4 GLU 171 HB3 -0.05 0.00 -0.06 -0.04 1.99 1.85 1ceeA4 GLU 171 HG2 -0.01 -0.02 -0.07 -0.04 2.34 2.20 1ceeA4 GLU 171 HG3 -0.02 -0.05 -0.17 -0.04 2.34 2.06 1ceeA4 ALA 172 H -0.04 0.34 -0.06 -0.55 8.40 8.09 1ceeA4 ALA 172 HA -0.01 0.03 0.29 -0.75 4.34 3.91 1ceeA4 ALA 172 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.39 1ceeA4 ILE 173 H 0.07 0.49 -0.08 -0.55 8.25 8.18 1ceeA4 ILE 173 HA 0.05 0.00 0.27 -0.75 4.18 3.75 1ceeA4 ILE 173 HB 0.06 0.03 -0.01 -0.04 1.89 1.94 1ceeA4 ILE 173 HG12 0.11 -0.03 -0.07 -0.04 1.49 1.46 1ceeA4 ILE 173 HG13 0.12 -0.06 -0.02 -0.04 1.21 1.21 1ceeA4 ILE 173 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.78 1ceeA4 ILE 173 HD13 0.16 -0.02 -0.19 -0.04 0.88 0.79 1ceeA4 LEU 174 H 0.02 0.25 -0.38 -0.55 8.37 7.72 1ceeA4 LEU 174 HA 0.00 -0.06 0.26 -0.75 4.35 3.80 1ceeA4 LEU 174 HB2 0.00 -0.10 0.10 -0.04 1.64 1.59 1ceeA4 LEU 174 HB3 0.01 0.13 0.17 -0.04 1.64 1.90 1ceeA4 LEU 174 HG -0.00 0.11 -0.32 -0.04 1.64 1.39 1ceeA4 LEU 174 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.85 1ceeA4 LEU 174 HD23 -0.00 -0.04 -0.04 -0.04 0.89 0.77 1ceeA4 ALA 175 H 0.01 0.24 -0.72 -0.55 8.40 7.39 1ceeA4 ALA 175 HA -0.01 0.02 0.54 -0.75 4.34 4.14 1ceeA4 ALA 175 HB3 -0.01 -0.05 0.06 -0.04 1.41 1.37 1ceeA4 ALA 176 H -0.00 0.76 0.16 -0.55 8.40 8.77 1ceeA4 ALA 176 HA -0.04 0.32 0.38 -0.75 4.34 4.25 1ceeA4 ALA 176 HB3 -0.00 -0.11 -0.17 -0.04 1.41 1.09 1ceeA4 LEU 177 H 0.01 0.55 -0.13 -0.55 8.37 8.26 1ceeA4 LEU 177 HA 0.02 -0.02 0.40 -0.75 4.35 4.00 1ceeA4 LEU 177 HB2 0.02 0.11 -0.04 -0.04 1.64 1.69 1ceeA4 LEU 177 HB3 0.03 -0.09 0.08 -0.04 1.64 1.62 1ceeA4 LEU 177 HG 0.06 -0.06 -0.04 -0.04 1.64 1.56 1ceeA4 LEU 177 HD13 0.07 -0.03 -0.14 -0.04 0.93 0.79 1ceeA4 LEU 177 HD23 0.11 0.00 -0.00 -0.04 0.89 0.95 1ceeA4 GLU 178 H 0.02 0.13 0.20 -0.55 8.60 8.40 1ceeA4 GLU 178 HA -0.00 0.16 0.48 -0.75 4.29 4.18 1ceeA4 GLU 178 HB2 -0.01 -0.00 0.15 -0.04 2.09 2.19 1ceeA4 GLU 178 HB3 -0.01 0.25 -0.42 -0.04 1.99 1.77 1ceeA4 GLU 178 HG2 0.01 -0.11 -0.18 -0.04 2.34 2.02 1ceeA4 GLU 178 HG3 0.00 -0.09 -0.19 -0.04 2.34 2.03 1ceeA4 PRO 179 HA 0.01 0.04 0.17 -0.51 4.44 4.15 1ceeA4 PRO 179 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 1ceeA4 PRO 179 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 1ceeA4 PRO 179 HG2 -0.00 0.05 0.06 -0.04 2.03 2.10 1ceeA4 PRO 179 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 1ceeA4 PRO 179 HD2 -0.00 0.20 0.23 -0.04 3.68 4.07 1ceeA4 PRO 179 HD3 -0.00 0.11 0.14 -0.04 3.65 3.86