============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 7 0.900 20.488 -48.313 16.419 -99.200 -91.000 PHE 27 1.000 -12.777 -37.616 28.755 -99.200 -91.000 HIS 34 0.900 -7.016 -24.542 35.247 -99.200 -91.000 PHE 36 1.000 0.409 -26.787 33.205 -99.200 -91.000 PHE 38 1.000 6.748 -28.040 23.909 -99.200 -91.000 PHE 43 1.000 11.378 -27.940 21.336 -99.200 -91.000 PHE 47 1.000 14.983 -24.493 17.374 -99.200 -91.000 HIS 57 0.900 21.587 -33.215 27.835 -99.200 -91.000 PHE 64 1.000 16.537 -38.272 35.840 -99.200 -91.000 PHE 67 1.000 7.364 -36.687 34.704 -99.200 -91.000 TRP 76 1.040 3.582 -39.228 37.893 -99.200 -91.000 TRP6 76 1.020 1.362 -39.301 37.000 -99.200 -91.000 PHE 84 1.000 9.147 -40.276 32.093 -99.200 -91.000 TYR 85 0.840 12.887 -41.370 37.794 -99.200 -91.000 TYR 89 0.840 22.269 -40.896 32.474 -99.200 -91.000 TYR 122 0.840 4.926 -26.659 28.726 -99.200 -91.000 PHE 123 1.000 9.115 -29.310 31.309 -99.200 -91.000 TYR 129 0.840 -2.390 -26.157 37.276 -99.200 -91.000 TYR 135 0.840 4.589 -30.510 44.363 -99.200 -91.000 TRP 140 1.040 2.057 -34.522 40.507 -99.200 -91.000 TRP6 140 1.020 3.982 -34.046 39.166 -99.200 -91.000 PHE 151 1.000 10.474 -36.788 25.404 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1itfA4 CYS 1 HA -0.00 0.01 0.07 -0.75 4.58 3.90 1itfA4 CYS 1 HB2 -0.01 0.06 0.03 -0.04 2.97 3.02 1itfA4 CYS 1 HB3 0.00 -0.02 -0.10 -0.04 2.97 2.81 1itfA4 ASP 2 H 0.00 0.12 -0.03 -0.55 8.40 7.95 1itfA4 ASP 2 HA 0.02 0.18 0.92 -0.75 4.63 4.98 1itfA4 ASP 2 HB2 0.01 -0.01 0.02 -0.04 2.71 2.69 1itfA4 ASP 2 HB3 0.02 -0.04 0.20 -0.04 2.70 2.83 1itfA4 LEU 3 H 0.01 0.25 -0.08 -0.55 8.37 8.00 1itfA4 LEU 3 HA 0.01 -0.02 0.35 -0.75 4.35 3.94 1itfA4 LEU 3 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 1itfA4 LEU 3 HB3 0.01 -0.03 -0.05 -0.04 1.64 1.52 1itfA4 LEU 3 HG 0.00 0.01 -0.01 -0.04 1.64 1.60 1itfA4 LEU 3 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 1itfA4 LEU 3 HD23 0.00 0.01 -0.13 -0.04 0.89 0.73 1itfA4 PRO 4 HA 0.01 0.06 0.39 -0.51 4.44 4.39 1itfA4 PRO 4 HB2 0.01 0.01 -0.11 -0.04 2.28 2.15 1itfA4 PRO 4 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1itfA4 PRO 4 HG2 0.02 0.00 -0.00 -0.04 2.03 2.01 1itfA4 PRO 4 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 1itfA4 PRO 4 HD2 0.02 -0.03 0.05 -0.04 3.68 3.67 1itfA4 PRO 4 HD3 0.01 0.12 0.12 -0.04 3.65 3.86 1itfA4 GLN 5 H 0.02 0.15 0.08 -0.55 8.47 8.17 1itfA4 GLN 5 HA 0.05 0.16 0.91 -0.75 4.36 4.72 1itfA4 GLN 5 HB2 0.03 0.03 0.03 -0.04 2.15 2.19 1itfA4 GLN 5 HB3 0.02 -0.01 0.21 -0.04 2.02 2.20 1itfA4 GLN 5 HG2 0.03 0.14 -0.15 -0.04 2.40 2.39 1itfA4 GLN 5 HG3 0.05 -0.03 -0.05 -0.04 2.39 2.31 1itfA4 GLN 5 HE21 0.02 0.08 -0.04 -0.04 6.97 6.99 1itfA4 GLN 5 HE22 0.02 -0.07 -0.04 -0.04 7.69 7.56 1itfA4 THR 6 H 0.06 0.18 -0.00 -0.55 8.28 7.98 1itfA4 THR 6 HA -0.03 0.17 0.75 -0.75 4.39 4.52 1itfA4 THR 6 HB -0.13 0.01 0.03 -0.04 4.32 4.19 1itfA4 THR 6 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.01 1itfA4 HIS 7 H 0.16 -0.03 0.05 -0.55 8.41 8.05 1itfA4 HIS 7 HA 0.00 0.14 0.58 -0.75 4.63 4.60 1itfA4 HIS 7 HB2 0.01 0.03 0.09 -0.04 3.26 3.34 1itfA4 HIS 7 HB3 0.01 -0.10 0.17 -0.04 3.20 3.24 1itfA4 HIS 7 HD2 0.00 -0.03 0.04 -0.04 6.97 6.94 1itfA4 HIS 7 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 1itfA4 SER 8 H 0.13 0.06 0.10 -0.55 8.46 8.21 1itfA4 SER 8 HA 0.04 0.22 0.61 -0.75 4.49 4.61 1itfA4 SER 8 HB2 0.05 -0.02 0.00 -0.04 3.95 3.94 1itfA4 SER 8 HB3 0.03 -0.06 0.11 -0.04 3.93 3.98 1itfA4 LEU 9 H 0.03 0.18 0.12 -0.55 8.37 8.15 1itfA4 LEU 9 HA 0.03 0.17 0.74 -0.75 4.35 4.53 1itfA4 LEU 9 HB2 0.02 0.01 0.21 -0.04 1.64 1.85 1itfA4 LEU 9 HB3 0.02 -0.10 0.10 -0.04 1.64 1.61 1itfA4 LEU 9 HG 0.02 0.04 -0.01 -0.04 1.64 1.65 1itfA4 LEU 9 HD13 0.00 0.03 0.01 -0.04 0.93 0.93 1itfA4 LEU 9 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1itfA4 GLY 10 H 0.03 0.30 0.19 -0.55 8.43 8.40 1itfA4 GLY 10 HA2 0.03 0.11 0.46 -0.51 4.01 4.10 1itfA4 GLY 10 HA3 0.02 0.13 0.32 -0.51 4.01 3.97 1itfA4 SER 11 H 0.06 0.08 -0.23 -0.55 8.46 7.82 1itfA4 SER 11 HA 0.38 0.12 0.38 -0.75 4.49 4.63 1itfA4 SER 11 HB2 0.02 -0.00 0.04 -0.04 3.95 3.97 1itfA4 SER 11 HB3 0.00 0.10 0.00 -0.04 3.93 3.99 1itfA4 ARG 12 H 0.06 0.19 -0.31 -0.55 8.46 7.85 1itfA4 ARG 12 HA 0.07 0.09 0.41 -0.75 4.34 4.17 1itfA4 ARG 12 HB2 0.03 -0.00 0.09 -0.04 1.90 1.98 1itfA4 ARG 12 HB3 0.03 0.10 0.07 -0.04 1.80 1.96 1itfA4 ARG 12 HG2 0.02 0.04 -0.01 -0.04 1.67 1.67 1itfA4 ARG 12 HG3 0.02 -0.02 -0.09 -0.04 1.67 1.54 1itfA4 ARG 12 HD2 0.04 -0.04 0.07 -0.04 3.22 3.25 1itfA4 ARG 12 HD3 0.02 0.03 0.01 -0.04 3.22 3.24 1itfA4 ARG 13 H 0.04 0.18 -0.32 -0.55 8.46 7.81 1itfA4 ARG 13 HA 0.01 0.06 0.43 -0.75 4.34 4.08 1itfA4 ARG 13 HB2 0.01 0.14 0.16 -0.04 1.90 2.17 1itfA4 ARG 13 HB3 0.00 0.01 0.04 -0.04 1.80 1.80 1itfA4 ARG 13 HG2 0.02 0.03 0.07 -0.04 1.67 1.75 1itfA4 ARG 13 HG3 0.01 0.01 0.01 -0.04 1.67 1.66 1itfA4 ARG 13 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 1itfA4 ARG 13 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1itfA4 THR 14 H 0.02 0.43 -0.23 -0.55 8.28 7.95 1itfA4 THR 14 HA -0.08 0.03 0.39 -0.75 4.39 3.98 1itfA4 THR 14 HB -0.22 0.15 0.14 -0.04 4.32 4.36 1itfA4 THR 14 HG23 -0.73 -0.00 -0.09 -0.04 1.22 0.36 1itfA4 LEU 15 H 0.03 0.44 -0.23 -0.55 8.37 8.08 1itfA4 LEU 15 HA -0.04 0.03 0.44 -0.75 4.35 4.03 1itfA4 LEU 15 HB2 0.06 0.09 0.16 -0.04 1.64 1.91 1itfA4 LEU 15 HB3 0.03 -0.03 0.05 -0.04 1.64 1.65 1itfA4 LEU 15 HG 0.32 0.09 0.02 -0.04 1.64 2.03 1itfA4 LEU 15 HD13 0.14 -0.03 -0.12 -0.04 0.93 0.88 1itfA4 LEU 15 HD23 0.12 -0.01 0.08 -0.04 0.89 1.03 1itfA4 MET 16 H -0.00 0.45 -0.28 -0.55 8.47 8.09 1itfA4 MET 16 HA -0.03 0.01 0.41 -0.75 4.52 4.15 1itfA4 MET 16 HB2 -0.00 0.05 0.14 -0.04 2.15 2.29 1itfA4 MET 16 HB3 -0.01 0.12 0.12 -0.04 2.03 2.21 1itfA4 MET 16 HG2 -0.02 -0.02 -0.02 -0.04 2.63 2.52 1itfA4 MET 16 HG3 -0.01 -0.02 0.06 -0.04 2.56 2.54 1itfA4 MET 16 HE3 -0.01 0.00 -0.05 -0.04 2.10 2.00 1itfA4 LEU 17 H -0.02 0.42 -0.35 -0.55 8.37 7.87 1itfA4 LEU 17 HA -0.07 -0.01 0.38 -0.75 4.35 3.90 1itfA4 LEU 17 HB2 0.18 0.26 0.17 -0.04 1.64 2.21 1itfA4 LEU 17 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 1itfA4 LEU 17 HG 0.01 0.22 0.06 -0.04 1.64 1.89 1itfA4 LEU 17 HD13 0.04 -0.03 -0.23 -0.04 0.93 0.67 1itfA4 LEU 17 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.77 1itfA4 LEU 18 H -0.16 0.39 -0.19 -0.55 8.37 7.86 1itfA4 LEU 18 HA -0.60 0.01 0.34 -0.75 4.35 3.35 1itfA4 LEU 18 HB2 -0.17 0.16 0.18 -0.04 1.64 1.78 1itfA4 LEU 18 HB3 -0.26 -0.03 -0.01 -0.04 1.64 1.31 1itfA4 LEU 18 HG -0.37 0.09 0.05 -0.04 1.64 1.38 1itfA4 LEU 18 HD13 -0.11 -0.03 -0.12 -0.04 0.93 0.62 1itfA4 LEU 18 HD23 -0.72 -0.00 -0.03 -0.04 0.89 0.09 1itfA4 ALA 19 H -0.12 0.49 -0.27 -0.55 8.40 7.95 1itfA4 ALA 19 HA -0.09 -0.02 0.39 -0.75 4.34 3.87 1itfA4 ALA 19 HB3 -0.04 0.01 0.10 -0.04 1.41 1.43 1itfA4 GLN 20 H -0.10 0.48 -0.13 -0.55 8.47 8.17 1itfA4 GLN 20 HA -0.04 0.04 0.47 -0.75 4.36 4.08 1itfA4 GLN 20 HB2 -0.08 0.08 0.11 -0.04 2.15 2.22 1itfA4 GLN 20 HB3 -0.04 -0.08 0.08 -0.04 2.02 1.94 1itfA4 GLN 20 HG2 -0.03 -0.04 0.02 -0.04 2.40 2.31 1itfA4 GLN 20 HG3 -0.05 0.24 0.10 -0.04 2.39 2.64 1itfA4 GLN 20 HE21 -0.02 -0.05 -0.03 -0.04 6.97 6.83 1itfA4 GLN 20 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.60 1itfA4 MET 21 H -0.23 0.39 -0.41 -0.55 8.47 7.67 1itfA4 MET 21 HA -0.09 -0.07 0.44 -0.75 4.52 4.05 1itfA4 MET 21 HB2 -0.68 0.16 0.11 -0.04 2.15 1.70 1itfA4 MET 21 HB3 -0.84 -0.09 0.08 -0.04 2.03 1.13 1itfA4 MET 21 HG2 -0.26 -0.10 -0.10 -0.04 2.63 2.13 1itfA4 MET 21 HG3 -0.55 0.07 -0.24 -0.04 2.56 1.79 1itfA4 MET 21 HE3 -1.10 0.01 -0.08 -0.04 2.10 0.89 1itfA4 ARG 22 H -0.11 0.35 -0.51 -0.55 8.46 7.65 1itfA4 ARG 22 HA 0.20 -0.08 0.52 -0.75 4.34 4.23 1itfA4 ARG 22 HB2 -0.02 -0.04 0.12 -0.04 1.90 1.93 1itfA4 ARG 22 HB3 0.02 0.12 0.19 -0.04 1.80 2.08 1itfA4 ARG 22 HG2 0.10 0.05 -0.32 -0.04 1.67 1.47 1itfA4 ARG 22 HG3 0.14 -0.12 0.07 -0.04 1.67 1.71 1itfA4 ARG 22 HD2 0.08 -0.14 0.11 -0.04 3.22 3.23 1itfA4 ARG 22 HD3 0.05 -0.08 0.05 -0.04 3.22 3.20 1itfA4 LYS 23 H 0.43 0.09 0.30 -0.55 8.42 8.69 1itfA4 LYS 23 HA 0.10 0.16 0.71 -0.75 4.32 4.53 1itfA4 LYS 23 HB2 0.10 -0.00 0.20 -0.04 1.87 2.13 1itfA4 LYS 23 HB3 0.05 -0.05 0.03 -0.04 1.79 1.77 1itfA4 LYS 23 HG2 0.04 -0.01 0.05 -0.04 1.46 1.50 1itfA4 LYS 23 HG3 0.08 -0.01 0.02 -0.04 1.46 1.51 1itfA4 LYS 23 HD2 0.27 0.08 -0.34 -0.04 1.69 1.66 1itfA4 LYS 23 HD3 0.44 0.06 0.18 -0.04 1.68 2.32 1itfA4 LYS 23 HE2 0.29 -0.12 0.17 -0.04 2.99 3.29 1itfA4 LYS 23 HE3 0.12 -0.02 0.06 -0.04 2.99 3.11 1itfA4 ILE 24 H 0.16 0.01 0.11 -0.55 8.25 7.98 1itfA4 ILE 24 HA 0.07 0.22 0.85 -0.75 4.18 4.56 1itfA4 ILE 24 HB 0.07 -0.03 0.03 -0.04 1.89 1.92 1itfA4 ILE 24 HG12 0.08 0.00 0.05 -0.04 1.49 1.58 1itfA4 ILE 24 HG13 0.13 -0.03 -0.11 -0.04 1.21 1.15 1itfA4 ILE 24 HG23 0.03 0.02 -0.06 -0.04 0.93 0.87 1itfA4 ILE 24 HD13 0.05 -0.00 -0.21 -0.04 0.88 0.68 1itfA4 SER 25 H 0.08 0.13 0.14 -0.55 8.46 8.26 1itfA4 SER 25 HA 0.11 0.28 0.83 -0.75 4.49 4.96 1itfA4 SER 25 HB2 0.16 0.09 0.10 -0.04 3.95 4.26 1itfA4 SER 25 HB3 0.10 0.13 0.08 -0.04 3.93 4.20 1itfA4 LEU 26 H 0.08 0.25 0.13 -0.55 8.37 8.29 1itfA4 LEU 26 HA 0.00 0.14 0.31 -0.75 4.35 4.05 1itfA4 LEU 26 HB2 -0.04 0.06 0.06 -0.04 1.64 1.68 1itfA4 LEU 26 HB3 -0.20 -0.02 0.06 -0.04 1.64 1.45 1itfA4 LEU 26 HG -0.29 0.01 -0.25 -0.04 1.64 1.06 1itfA4 LEU 26 HD13 -0.04 0.03 -0.03 -0.04 0.93 0.85 1itfA4 LEU 26 HD23 -0.14 0.01 -0.04 -0.04 0.89 0.67 1itfA4 PHE 27 H 0.19 0.04 -0.26 -0.55 8.34 7.77 1itfA4 PHE 27 HA 0.02 0.14 0.36 -0.75 4.62 4.38 1itfA4 PHE 27 HB2 0.02 -0.05 0.05 -0.04 3.15 3.12 1itfA4 PHE 27 HB3 0.02 0.07 -0.01 -0.04 3.06 3.09 1itfA4 PHE 27 HD2 0.01 -0.02 0.02 -0.04 7.28 7.25 1itfA4 PHE 27 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 1itfA4 PHE 27 HZ 0.01 0.03 -0.02 -0.04 7.32 7.29 1itfA4 SER 28 H 0.16 -0.03 -0.36 -0.55 8.46 7.69 1itfA4 SER 28 HA 0.09 0.08 0.43 -0.75 4.49 4.33 1itfA4 SER 28 HB2 0.08 0.04 0.17 -0.04 3.95 4.19 1itfA4 SER 28 HB3 0.06 0.03 0.09 -0.04 3.93 4.07 1itfA4 CYS 29 H 0.05 0.30 -0.56 -0.55 8.50 7.75 1itfA4 CYS 29 HA 0.04 0.13 0.86 -0.75 4.58 4.86 1itfA4 CYS 29 HB2 0.05 0.08 0.08 -0.04 2.97 3.14 1itfA4 CYS 29 HB3 0.05 -0.08 0.22 -0.04 2.97 3.12 1itfA4 LEU 30 H 0.03 0.34 -0.31 -0.55 8.37 7.88 1itfA4 LEU 30 HA -0.04 0.13 0.59 -0.75 4.35 4.27 1itfA4 LEU 30 HB2 0.03 0.03 0.08 -0.04 1.64 1.73 1itfA4 LEU 30 HB3 -0.01 -0.04 0.16 -0.04 1.64 1.71 1itfA4 LEU 30 HG -0.00 0.14 0.16 -0.04 1.64 1.90 1itfA4 LEU 30 HD13 0.16 -0.05 0.07 -0.04 0.93 1.08 1itfA4 LEU 30 HD23 -0.26 -0.04 -0.08 -0.04 0.89 0.47 1itfA4 LYS 31 H 0.03 0.06 -0.47 -0.55 8.42 7.49 1itfA4 LYS 31 HA 0.03 0.18 0.61 -0.75 4.32 4.39 1itfA4 LYS 31 HB2 0.03 -0.02 -0.03 -0.04 1.87 1.81 1itfA4 LYS 31 HB3 0.03 0.04 0.09 -0.04 1.79 1.91 1itfA4 LYS 31 HG2 0.02 0.04 -0.03 -0.04 1.46 1.46 1itfA4 LYS 31 HG3 0.03 -0.09 -0.00 -0.04 1.46 1.36 1itfA4 LYS 31 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 1itfA4 LYS 31 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 1itfA4 LYS 31 HE2 0.02 -0.00 0.03 -0.04 2.99 3.00 1itfA4 LYS 31 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 1itfA4 ASP 32 H 0.05 0.23 -0.38 -0.55 8.40 7.76 1itfA4 ASP 32 HA 0.22 0.24 0.71 -0.75 4.63 5.04 1itfA4 ASP 32 HB2 0.09 -0.12 -0.17 -0.04 2.71 2.47 1itfA4 ASP 32 HB3 0.09 0.11 -0.09 -0.04 2.70 2.77 1itfA4 ARG 33 H 0.03 0.21 -0.52 -0.55 8.46 7.63 1itfA4 ARG 33 HA -0.03 0.00 0.40 -0.75 4.34 3.96 1itfA4 ARG 33 HB2 -0.11 0.06 0.13 -0.04 1.90 1.94 1itfA4 ARG 33 HB3 -0.11 -0.04 0.00 -0.04 1.80 1.61 1itfA4 ARG 33 HG2 -0.07 -0.01 0.00 -0.04 1.67 1.55 1itfA4 ARG 33 HG3 -0.05 0.14 0.08 -0.04 1.67 1.81 1itfA4 ARG 33 HD2 -0.11 -0.05 -0.01 -0.04 3.22 3.02 1itfA4 ARG 33 HD3 -0.12 -0.02 0.02 -0.04 3.22 3.06 1itfA4 HIS 34 H -0.04 0.25 0.21 -0.55 8.41 8.29 1itfA4 HIS 34 HA -0.12 0.10 0.74 -0.75 4.63 4.59 1itfA4 HIS 34 HB2 -0.39 0.03 -0.03 -0.04 3.26 2.83 1itfA4 HIS 34 HB3 -0.33 0.02 -0.10 -0.04 3.20 2.75 1itfA4 HIS 34 HD2 -0.03 -0.01 -0.01 -0.04 6.97 6.87 1itfA4 HIS 34 HE1 0.01 0.01 -0.08 -0.04 7.75 7.64 1itfA4 ASP 35 H -0.12 0.16 0.06 -0.55 8.40 7.95 1itfA4 ASP 35 HA 0.01 0.03 0.59 -0.75 4.63 4.50 1itfA4 ASP 35 HB2 -0.02 0.01 0.05 -0.04 2.71 2.71 1itfA4 ASP 35 HB3 -0.02 0.06 0.04 -0.04 2.70 2.73 1itfA4 PHE 36 H 0.31 0.05 0.17 -0.55 8.34 8.32 1itfA4 PHE 36 HA 0.02 0.18 0.59 -0.75 4.62 4.66 1itfA4 PHE 36 HB2 0.20 -0.13 0.11 -0.04 3.15 3.29 1itfA4 PHE 36 HB3 -0.12 0.08 -0.05 -0.04 3.06 2.93 1itfA4 PHE 36 HD2 -0.15 -0.05 -0.08 -0.04 7.28 6.96 1itfA4 PHE 36 HE2 -0.26 0.03 -0.11 -0.04 7.38 7.00 1itfA4 PHE 36 HZ -0.88 -0.01 -0.04 -0.04 7.32 6.35 1itfA4 GLY 37 H 0.42 -0.06 0.05 -0.55 8.43 8.29 1itfA4 GLY 37 HA2 0.14 -0.02 0.28 -0.51 4.01 3.89 1itfA4 GLY 37 HA3 0.17 0.26 0.80 -0.51 4.01 4.73 1itfA4 PHE 38 H 0.08 0.03 0.12 -0.55 8.34 8.02 1itfA4 PHE 38 HA -1.31 0.17 0.47 -0.75 4.62 3.19 1itfA4 PHE 38 HB2 -0.83 0.02 0.08 -0.04 3.15 2.39 1itfA4 PHE 38 HB3 -0.28 -0.04 0.09 -0.04 3.06 2.79 1itfA4 PHE 38 HD2 -0.47 -0.05 -0.12 -0.04 7.28 6.60 1itfA4 PHE 38 HE2 -0.14 -0.00 -0.15 -0.04 7.38 7.04 1itfA4 PHE 38 HZ -1.22 0.01 -0.15 -0.04 7.32 5.91 1itfA4 PRO 39 HA -0.23 0.11 0.48 -0.51 4.44 4.29 1itfA4 PRO 39 HB2 -0.23 -0.06 0.17 -0.04 2.28 2.12 1itfA4 PRO 39 HB3 -0.15 0.11 0.08 -0.04 2.02 2.02 1itfA4 PRO 39 HG2 -0.37 0.00 -0.12 -0.04 2.03 1.51 1itfA4 PRO 39 HG3 -0.12 0.26 -0.24 -0.04 2.03 1.89 1itfA4 PRO 39 HD2 -1.54 0.06 0.05 -0.04 3.68 2.21 1itfA4 PRO 39 HD3 -0.40 0.25 0.20 -0.04 3.65 3.66 1itfA4 GLN 40 H -0.09 0.49 0.04 -0.55 8.47 8.36 1itfA4 GLN 40 HA 0.33 0.17 0.40 -0.75 4.36 4.51 1itfA4 GLN 40 HB2 0.44 -0.00 -0.01 -0.04 2.15 2.53 1itfA4 GLN 40 HB3 0.14 0.01 0.02 -0.04 2.02 2.15 1itfA4 GLN 40 HG2 0.23 0.06 0.10 -0.04 2.40 2.76 1itfA4 GLN 40 HG3 0.15 -0.00 0.03 -0.04 2.39 2.52 1itfA4 GLN 40 HE21 0.06 -0.00 -0.02 -0.04 6.97 6.97 1itfA4 GLN 40 HE22 0.05 -0.01 -0.05 -0.04 7.69 7.64 1itfA4 GLU 41 H -0.03 0.07 -0.27 -0.55 8.60 7.83 1itfA4 GLU 41 HA 0.04 0.10 0.33 -0.75 4.29 4.01 1itfA4 GLU 41 HB2 0.00 0.01 0.06 -0.04 2.09 2.12 1itfA4 GLU 41 HB3 -0.02 0.01 -0.03 -0.04 1.99 1.90 1itfA4 GLU 41 HG2 0.02 0.01 -0.06 -0.04 2.34 2.27 1itfA4 GLU 41 HG3 0.03 0.01 0.05 -0.04 2.34 2.38 1itfA4 GLU 42 H -0.09 0.20 -0.59 -0.55 8.60 7.57 1itfA4 GLU 42 HA -0.13 0.10 0.49 -0.75 4.29 4.00 1itfA4 GLU 42 HB2 -0.26 0.15 0.09 -0.04 2.09 2.02 1itfA4 GLU 42 HB3 -0.71 -0.06 0.15 -0.04 1.99 1.33 1itfA4 GLU 42 HG2 -0.08 -0.04 -0.09 -0.04 2.34 2.09 1itfA4 GLU 42 HG3 -0.14 0.03 0.02 -0.04 2.34 2.20 1itfA4 PHE 43 H 0.04 0.53 -0.86 -0.55 8.34 7.49 1itfA4 PHE 43 HA -0.28 0.13 0.79 -0.75 4.62 4.51 1itfA4 PHE 43 HB2 0.04 -0.05 0.09 -0.04 3.15 3.19 1itfA4 PHE 43 HB3 -0.00 0.10 0.20 -0.04 3.06 3.31 1itfA4 PHE 43 HD2 -0.16 0.11 -0.00 -0.04 7.28 7.19 1itfA4 PHE 43 HE2 -0.13 -0.05 -0.06 -0.04 7.38 7.09 1itfA4 PHE 43 HZ -0.01 -0.03 -0.14 -0.04 7.32 7.09 1itfA4 GLY 44 H 0.18 0.18 -0.30 -0.55 8.43 7.94 1itfA4 GLY 44 HA2 0.12 0.18 0.70 -0.51 4.01 4.50 1itfA4 GLY 44 HA3 0.11 -0.03 0.30 -0.51 4.01 3.87 1itfA4 ASN 45 H 0.12 0.16 0.12 -0.55 8.53 8.38 1itfA4 ASN 45 HA 0.05 0.14 0.62 -0.75 4.76 4.81 1itfA4 ASN 45 HB2 0.04 0.03 0.08 -0.04 2.88 2.99 1itfA4 ASN 45 HB3 0.00 -0.02 0.10 -0.04 2.79 2.83 1itfA4 ASN 45 HD21 0.04 0.01 0.05 -0.04 7.03 7.09 1itfA4 ASN 45 HD22 0.03 0.03 0.00 -0.04 7.74 7.76 1itfA4 GLN 46 H -0.04 0.16 0.15 -0.55 8.47 8.19 1itfA4 GLN 46 HA -0.17 0.03 0.34 -0.75 4.36 3.81 1itfA4 GLN 46 HB2 -0.34 -0.00 0.19 -0.04 2.15 1.95 1itfA4 GLN 46 HB3 -0.16 -0.03 0.02 -0.04 2.02 1.80 1itfA4 GLN 46 HG2 -0.13 -0.08 -0.64 -0.04 2.40 1.51 1itfA4 GLN 46 HG3 -0.87 0.13 -0.01 -0.04 2.39 1.60 1itfA4 GLN 46 HE21 -0.55 0.05 0.03 -0.04 6.97 6.45 1itfA4 GLN 46 HE22 -0.13 -0.08 0.01 -0.04 7.69 7.45 1itfA4 PHE 47 H 0.02 0.11 -0.65 -0.55 8.34 7.27 1itfA4 PHE 47 HA -0.04 0.09 0.50 -0.75 4.62 4.42 1itfA4 PHE 47 HB2 -0.03 -0.01 -0.40 -0.04 3.15 2.67 1itfA4 PHE 47 HB3 -0.03 -0.10 0.07 -0.04 3.06 2.96 1itfA4 PHE 47 HD2 -0.10 -0.08 -0.22 -0.04 7.28 6.83 1itfA4 PHE 47 HE2 -0.13 -0.06 0.04 -0.04 7.38 7.18 1itfA4 PHE 47 HZ -0.14 -0.19 0.08 -0.04 7.32 7.03 1itfA4 GLN 48 H 0.02 0.21 -0.05 -0.55 8.47 8.10 1itfA4 GLN 48 HA 0.08 0.11 0.88 -0.75 4.36 4.67 1itfA4 GLN 48 HB2 0.02 -0.04 0.06 -0.04 2.15 2.16 1itfA4 GLN 48 HB3 0.04 0.03 0.02 -0.04 2.02 2.06 1itfA4 GLN 48 HG2 0.07 0.08 -0.05 -0.04 2.40 2.46 1itfA4 GLN 48 HG3 0.08 -0.06 -0.37 -0.04 2.39 2.00 1itfA4 GLN 48 HE21 0.02 0.05 0.06 -0.04 6.97 7.06 1itfA4 GLN 48 HE22 0.02 -0.17 0.04 -0.04 7.69 7.54 1itfA4 LYS 49 H 0.04 0.11 0.05 -0.55 8.42 8.07 1itfA4 LYS 49 HA 0.02 0.00 0.39 -0.75 4.32 3.98 1itfA4 LYS 49 HB2 0.01 -0.02 -0.12 -0.04 1.87 1.70 1itfA4 LYS 49 HB3 0.01 0.24 0.23 -0.04 1.79 2.22 1itfA4 LYS 49 HG2 0.01 0.02 -0.15 -0.04 1.46 1.30 1itfA4 LYS 49 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 1itfA4 LYS 49 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.62 1itfA4 LYS 49 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 1itfA4 LYS 49 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1itfA4 LYS 49 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1itfA4 ALA 50 H 0.03 0.08 0.08 -0.55 8.40 8.05 1itfA4 ALA 50 HA 0.02 -0.05 0.31 -0.75 4.34 3.87 1itfA4 ALA 50 HB3 0.01 0.06 0.04 -0.04 1.41 1.48 1itfA4 GLU 51 H 0.06 -0.20 -0.30 -0.55 8.60 7.61 1itfA4 GLU 51 HA 0.02 0.38 0.91 -0.75 4.29 4.85 1itfA4 GLU 51 HB2 0.10 -0.21 -0.51 -0.04 2.09 1.43 1itfA4 GLU 51 HB3 -0.01 0.16 -0.10 -0.04 1.99 1.99 1itfA4 GLU 51 HG2 -0.00 0.34 -0.69 -0.04 2.34 1.95 1itfA4 GLU 51 HG3 -0.05 -0.19 -0.20 -0.04 2.34 1.86 1itfA4 THR 52 H 0.14 0.01 -0.01 -0.55 8.28 7.87 1itfA4 THR 52 HA 0.14 0.20 0.72 -0.75 4.39 4.71 1itfA4 THR 52 HB 0.23 -0.03 0.14 -0.04 4.32 4.62 1itfA4 THR 52 HG23 0.02 0.03 0.08 -0.04 1.22 1.31 1itfA4 ILE 53 H 0.08 -0.03 -0.23 -0.55 8.25 7.51 1itfA4 ILE 53 HA 0.06 0.01 0.33 -0.75 4.18 3.83 1itfA4 ILE 53 HB 0.03 0.13 -0.04 -0.04 1.89 1.97 1itfA4 ILE 53 HG12 0.04 -0.01 0.06 -0.04 1.49 1.54 1itfA4 ILE 53 HG13 0.04 -0.22 0.06 -0.04 1.21 1.05 1itfA4 ILE 53 HG23 0.03 0.01 -0.00 -0.04 0.93 0.93 1itfA4 ILE 53 HD13 0.02 0.04 0.01 -0.04 0.88 0.91 1itfA4 PRO 54 HA 0.03 0.11 0.40 -0.51 4.44 4.47 1itfA4 PRO 54 HB2 0.03 0.09 -0.02 -0.04 2.28 2.34 1itfA4 PRO 54 HB3 -0.00 0.04 0.02 -0.04 2.02 2.04 1itfA4 PRO 54 HG2 0.07 0.08 0.02 -0.04 2.03 2.16 1itfA4 PRO 54 HG3 0.03 0.15 -0.33 -0.04 2.03 1.84 1itfA4 PRO 54 HD2 0.08 -0.05 -0.74 -0.04 3.68 2.92 1itfA4 PRO 54 HD3 0.03 0.11 -0.15 -0.04 3.65 3.61 1itfA4 VAL 55 H 0.08 0.23 -0.23 -0.55 8.24 7.78 1itfA4 VAL 55 HA 0.07 0.01 0.51 -0.75 4.13 3.97 1itfA4 VAL 55 HB 0.07 0.10 0.16 -0.04 2.12 2.40 1itfA4 VAL 55 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 1itfA4 VAL 55 HG23 -0.12 -0.01 0.13 -0.04 0.95 0.91 1itfA4 LEU 56 H 0.13 0.98 -0.01 -0.55 8.37 8.93 1itfA4 LEU 56 HA 0.07 0.02 0.42 -0.75 4.35 4.11 1itfA4 LEU 56 HB2 0.05 0.09 0.04 -0.04 1.64 1.78 1itfA4 LEU 56 HB3 -0.03 -0.06 -0.00 -0.04 1.64 1.50 1itfA4 LEU 56 HG 0.12 0.19 -0.23 -0.04 1.64 1.68 1itfA4 LEU 56 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.76 1itfA4 LEU 56 HD23 0.07 0.02 -0.09 -0.04 0.89 0.84 1itfA4 HIS 57 H 0.15 0.51 -0.29 -0.55 8.41 8.24 1itfA4 HIS 57 HA -0.01 0.01 0.39 -0.75 4.63 4.27 1itfA4 HIS 57 HB2 -0.01 0.11 0.07 -0.04 3.26 3.39 1itfA4 HIS 57 HB3 -0.00 0.12 0.15 -0.04 3.20 3.42 1itfA4 HIS 57 HD2 -0.08 -0.05 -0.10 -0.04 6.97 6.70 1itfA4 HIS 57 HE1 -0.07 -0.01 -0.05 -0.04 7.75 7.58 1itfA4 GLU 58 H 0.14 0.50 -0.16 -0.55 8.60 8.53 1itfA4 GLU 58 HA 0.06 0.04 0.48 -0.75 4.29 4.11 1itfA4 GLU 58 HB2 0.07 0.08 0.16 -0.04 2.09 2.36 1itfA4 GLU 58 HB3 0.04 -0.04 0.06 -0.04 1.99 2.01 1itfA4 GLU 58 HG2 0.11 0.18 0.11 -0.04 2.34 2.70 1itfA4 GLU 58 HG3 0.06 -0.04 0.04 -0.04 2.34 2.36 1itfA4 MET 59 H 0.06 0.45 -0.35 -0.55 8.47 8.09 1itfA4 MET 59 HA -0.10 0.00 0.42 -0.75 4.52 4.09 1itfA4 MET 59 HB2 0.12 0.02 0.09 -0.04 2.15 2.33 1itfA4 MET 59 HB3 0.06 0.09 0.23 -0.04 2.03 2.37 1itfA4 MET 59 HG2 0.03 -0.02 -0.04 -0.04 2.63 2.56 1itfA4 MET 59 HG3 0.25 -0.02 -0.29 -0.04 2.56 2.46 1itfA4 MET 59 HE3 0.16 -0.02 -0.19 -0.04 2.10 2.00 1itfA4 ILE 60 H 0.00 0.58 -0.28 -0.55 8.25 8.00 1itfA4 ILE 60 HA 0.04 0.00 0.46 -0.75 4.18 3.93 1itfA4 ILE 60 HB -0.18 0.17 0.12 -0.04 1.89 1.97 1itfA4 ILE 60 HG12 0.12 0.19 0.08 -0.04 1.49 1.84 1itfA4 ILE 60 HG13 -0.01 -0.05 -0.12 -0.04 1.21 0.99 1itfA4 ILE 60 HG23 -0.09 0.01 0.03 -0.04 0.93 0.84 1itfA4 ILE 60 HD13 0.20 -0.03 -0.00 -0.04 0.88 1.00 1itfA4 GLN 61 H -0.08 0.39 -0.27 -0.55 8.47 7.97 1itfA4 GLN 61 HA 0.00 0.03 0.46 -0.75 4.36 4.10 1itfA4 GLN 61 HB2 -0.01 0.11 0.18 -0.04 2.15 2.39 1itfA4 GLN 61 HB3 0.01 -0.05 0.03 -0.04 2.02 1.97 1itfA4 GLN 61 HG2 -0.26 0.25 0.09 -0.04 2.40 2.43 1itfA4 GLN 61 HG3 0.00 -0.03 -0.01 -0.04 2.39 2.31 1itfA4 GLN 61 HE21 -0.02 -0.03 0.07 -0.04 6.97 6.95 1itfA4 GLN 61 HE22 -0.16 -0.01 -0.01 -0.04 7.69 7.47 1itfA4 GLN 62 H -0.09 0.55 -0.20 -0.55 8.47 8.18 1itfA4 GLN 62 HA 0.01 0.04 0.48 -0.75 4.36 4.14 1itfA4 GLN 62 HB2 -0.73 0.11 0.17 -0.04 2.15 1.66 1itfA4 GLN 62 HB3 -0.93 -0.05 0.03 -0.04 2.02 1.03 1itfA4 GLN 62 HG2 -0.12 0.09 0.04 -0.04 2.40 2.37 1itfA4 GLN 62 HG3 -0.29 -0.02 -0.06 -0.04 2.39 1.98 1itfA4 GLN 62 HE21 0.02 0.03 -0.02 -0.04 6.97 6.96 1itfA4 GLN 62 HE22 0.09 -0.01 -0.01 -0.04 7.69 7.73 1itfA4 ILE 63 H 0.00 0.52 -0.14 -0.55 8.25 8.08 1itfA4 ILE 63 HA 0.57 0.05 0.50 -0.75 4.18 4.55 1itfA4 ILE 63 HB -0.02 0.07 0.10 -0.04 1.89 2.00 1itfA4 ILE 63 HG12 0.65 -0.05 0.00 -0.04 1.49 2.06 1itfA4 ILE 63 HG13 0.23 0.16 0.09 -0.04 1.21 1.65 1itfA4 ILE 63 HG23 -0.31 -0.01 -0.06 -0.04 0.93 0.51 1itfA4 ILE 63 HD13 0.21 -0.02 -0.03 -0.04 0.88 1.00 1itfA4 PHE 64 H 0.21 0.42 -0.36 -0.55 8.34 8.05 1itfA4 PHE 64 HA 0.13 0.04 0.42 -0.75 4.62 4.46 1itfA4 PHE 64 HB2 -0.03 0.17 0.13 -0.04 3.15 3.38 1itfA4 PHE 64 HB3 0.03 0.04 0.13 -0.04 3.06 3.22 1itfA4 PHE 64 HD2 0.02 -0.01 -0.16 -0.04 7.28 7.09 1itfA4 PHE 64 HE2 0.01 0.04 0.02 -0.04 7.38 7.41 1itfA4 PHE 64 HZ -0.16 -0.01 -0.02 -0.04 7.32 7.09 1itfA4 ASN 65 H 0.30 0.51 -0.19 -0.55 8.53 8.60 1itfA4 ASN 65 HA 0.22 0.07 0.54 -0.75 4.76 4.84 1itfA4 ASN 65 HB2 0.21 0.03 0.09 -0.04 2.88 3.17 1itfA4 ASN 65 HB3 0.20 0.07 0.12 -0.04 2.79 3.14 1itfA4 ASN 65 HD21 0.17 0.04 -0.11 -0.04 7.03 7.08 1itfA4 ASN 65 HD22 0.13 -0.04 -0.07 -0.04 7.74 7.72 1itfA4 LEU 66 H 0.36 0.56 -0.12 -0.55 8.37 8.62 1itfA4 LEU 66 HA 0.35 -0.01 0.38 -0.75 4.35 4.31 1itfA4 LEU 66 HB2 0.51 0.03 0.13 -0.04 1.64 2.27 1itfA4 LEU 66 HB3 0.73 0.02 0.14 -0.04 1.64 2.49 1itfA4 LEU 66 HG 0.45 0.01 -0.18 -0.04 1.64 1.87 1itfA4 LEU 66 HD13 0.24 -0.02 0.00 -0.04 0.93 1.12 1itfA4 LEU 66 HD23 0.35 -0.01 -0.06 -0.04 0.89 1.13 1itfA4 PHE 67 H 0.61 0.31 -0.60 -0.55 8.34 8.11 1itfA4 PHE 67 HA 0.13 0.08 0.66 -0.75 4.62 4.73 1itfA4 PHE 67 HB2 0.24 0.18 0.06 -0.04 3.15 3.60 1itfA4 PHE 67 HB3 0.11 -0.05 -0.06 -0.04 3.06 3.01 1itfA4 PHE 67 HD2 -0.09 -0.01 -0.06 -0.04 7.28 7.08 1itfA4 PHE 67 HE2 -0.33 -0.03 -0.06 -0.04 7.38 6.92 1itfA4 PHE 67 HZ -0.08 -0.03 -0.05 -0.04 7.32 7.12 1itfA4 SER 68 H 0.21 0.28 -0.21 -0.55 8.46 8.19 1itfA4 SER 68 HA -0.04 0.03 0.43 -0.75 4.49 4.15 1itfA4 SER 68 HB2 -0.50 0.19 0.18 -0.04 3.95 3.78 1itfA4 SER 68 HB3 0.01 -0.07 0.11 -0.04 3.93 3.95 1itfA4 THR 69 H 0.14 0.33 -0.46 -0.55 8.28 7.74 1itfA4 THR 69 HA 0.04 0.03 0.37 -0.75 4.39 4.07 1itfA4 THR 69 HB 0.02 -0.16 0.09 -0.04 4.32 4.22 1itfA4 THR 69 HG23 0.15 0.02 0.04 -0.04 1.22 1.39 1itfA4 LYS 70 H -0.03 0.15 0.18 -0.55 8.42 8.17 1itfA4 LYS 70 HA -0.05 0.14 0.41 -0.75 4.32 4.07 1itfA4 LYS 70 HB2 -0.04 0.02 0.15 -0.04 1.87 1.97 1itfA4 LYS 70 HB3 -0.07 -0.00 0.05 -0.04 1.79 1.73 1itfA4 LYS 70 HG2 -0.06 0.01 0.02 -0.04 1.46 1.39 1itfA4 LYS 70 HG3 -0.04 0.02 0.09 -0.04 1.46 1.49 1itfA4 LYS 70 HD2 -0.04 -0.00 0.00 -0.04 1.69 1.61 1itfA4 LYS 70 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1itfA4 LYS 70 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 1itfA4 LYS 70 HE3 -0.02 -0.01 0.04 -0.04 2.99 2.95 1itfA4 ASP 71 H -0.15 0.00 -0.38 -0.55 8.40 7.33 1itfA4 ASP 71 HA -0.20 0.16 0.50 -0.75 4.63 4.35 1itfA4 ASP 71 HB2 -0.38 -0.03 0.03 -0.04 2.71 2.29 1itfA4 ASP 71 HB3 -0.57 0.08 -0.02 -0.04 2.70 2.16 1itfA4 SER 72 H -0.07 0.08 -0.18 -0.55 8.46 7.74 1itfA4 SER 72 HA -1.45 0.06 0.53 -0.75 4.49 2.88 1itfA4 SER 72 HB2 -0.26 0.08 0.19 -0.04 3.95 3.92 1itfA4 SER 72 HB3 -0.13 0.18 0.09 -0.04 3.93 4.02 1itfA4 SER 73 H -0.11 0.53 -0.24 -0.55 8.46 8.09 1itfA4 SER 73 HA 0.03 0.04 0.36 -0.75 4.49 4.17 1itfA4 SER 73 HB2 0.03 -0.11 0.00 -0.04 3.95 3.83 1itfA4 SER 73 HB3 0.04 0.18 -0.02 -0.04 3.93 4.09 1itfA4 ALA 74 H -0.18 0.25 -0.43 -0.55 8.40 7.50 1itfA4 ALA 74 HA -0.12 0.05 0.55 -0.75 4.34 4.07 1itfA4 ALA 74 HB3 -0.12 0.00 0.10 -0.04 1.41 1.35 1itfA4 ALA 75 H -0.51 0.09 -0.52 -0.55 8.40 6.91 1itfA4 ALA 75 HA -0.62 -0.01 0.46 -0.75 4.34 3.42 1itfA4 ALA 75 HB3 -1.76 0.02 0.11 -0.04 1.41 -0.26 1itfA4 TRP 76 H -0.41 0.44 -0.28 -0.55 7.97 7.17 1itfA4 TRP 76 HA -0.18 0.16 0.90 -0.75 4.62 4.74 1itfA4 TRP 76 HB2 -0.24 0.07 -0.02 -0.04 3.23 3.00 1itfA4 TRP 76 HB3 -0.19 -0.13 0.12 -0.04 3.23 2.99 1itfA4 TRP 76 HD1 -0.66 0.14 -0.00 -0.04 7.22 6.65 1itfA4 TRP 76 HE1 -1.17 -0.04 -0.05 -0.04 10.20 8.90 1itfA4 TRP 76 HE3 -0.13 0.07 0.19 -0.04 7.59 7.68 1itfA4 TRP 76 HZ2 0.19 0.17 -0.17 -0.04 7.44 7.58 1itfA4 TRP 76 HZ3 -0.04 -0.31 0.21 -0.04 7.13 6.95 1itfA4 TRP 76 HH2 0.05 -0.14 -0.14 -0.04 7.19 6.92 1itfA4 ASP 77 H 0.17 0.13 0.15 -0.55 8.40 8.30 1itfA4 ASP 77 HA 0.01 0.15 0.53 -0.75 4.63 4.57 1itfA4 ASP 77 HB2 0.04 0.10 0.21 -0.04 2.71 3.01 1itfA4 ASP 77 HB3 0.01 -0.36 0.09 -0.04 2.70 2.39 1itfA4 GLU 78 H 0.01 0.21 0.24 -0.55 8.60 8.50 1itfA4 GLU 78 HA 0.05 0.20 0.44 -0.75 4.29 4.22 1itfA4 GLU 78 HB2 0.04 0.01 0.08 -0.04 2.09 2.18 1itfA4 GLU 78 HB3 0.02 0.15 0.14 -0.04 1.99 2.26 1itfA4 GLU 78 HG2 0.01 -0.05 0.16 -0.04 2.34 2.41 1itfA4 GLU 78 HG3 0.02 -0.02 -0.13 -0.04 2.34 2.17 1itfA4 THR 79 H 0.01 0.08 -0.16 -0.55 8.28 7.65 1itfA4 THR 79 HA 0.01 0.15 0.57 -0.75 4.39 4.37 1itfA4 THR 79 HB -0.00 -0.01 0.09 -0.04 4.32 4.36 1itfA4 THR 79 HG23 0.00 0.02 -0.05 -0.04 1.22 1.14 1itfA4 LEU 80 H -0.01 0.05 -0.15 -0.55 8.37 7.72 1itfA4 LEU 80 HA -0.05 0.06 0.38 -0.75 4.35 3.99 1itfA4 LEU 80 HB2 -0.04 0.02 0.11 -0.04 1.64 1.69 1itfA4 LEU 80 HB3 -0.11 0.08 -0.04 -0.04 1.64 1.53 1itfA4 LEU 80 HG -0.01 -0.12 0.04 -0.04 1.64 1.50 1itfA4 LEU 80 HD13 -0.01 0.03 -0.07 -0.04 0.93 0.83 1itfA4 LEU 80 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.77 1itfA4 LEU 81 H -0.06 0.58 -0.32 -0.55 8.37 8.02 1itfA4 LEU 81 HA -0.29 0.03 0.38 -0.75 4.35 3.73 1itfA4 LEU 81 HB2 -0.04 0.13 0.08 -0.04 1.64 1.77 1itfA4 LEU 81 HB3 -0.41 -0.02 -0.11 -0.04 1.64 1.07 1itfA4 LEU 81 HG 0.00 -0.05 -0.10 -0.04 1.64 1.44 1itfA4 LEU 81 HD13 0.15 0.07 -0.12 -0.04 0.93 0.99 1itfA4 LEU 81 HD23 -0.12 -0.03 -0.08 -0.04 0.89 0.62 1itfA4 ASP 82 H -0.05 0.27 -0.52 -0.55 8.40 7.55 1itfA4 ASP 82 HA 0.22 0.02 0.40 -0.75 4.63 4.52 1itfA4 ASP 82 HB2 0.06 0.25 0.30 -0.04 2.71 3.27 1itfA4 ASP 82 HB3 0.02 0.07 0.23 -0.04 2.70 2.98 1itfA4 LYS 83 H -0.03 0.56 -0.12 -0.55 8.42 8.28 1itfA4 LYS 83 HA 0.01 0.00 0.45 -0.75 4.32 4.03 1itfA4 LYS 83 HB2 -0.02 0.14 0.12 -0.04 1.87 2.07 1itfA4 LYS 83 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.71 1itfA4 LYS 83 HG2 0.00 0.03 0.04 -0.04 1.46 1.48 1itfA4 LYS 83 HG3 -0.01 0.00 0.01 -0.04 1.46 1.43 1itfA4 LYS 83 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1itfA4 LYS 83 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1itfA4 LYS 83 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1itfA4 LYS 83 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1itfA4 PHE 84 H -0.07 0.38 -0.46 -0.55 8.34 7.64 1itfA4 PHE 84 HA -0.23 -0.03 0.43 -0.75 4.62 4.04 1itfA4 PHE 84 HB2 -0.34 0.14 0.09 -0.04 3.15 3.00 1itfA4 PHE 84 HB3 -0.62 0.14 0.11 -0.04 3.06 2.64 1itfA4 PHE 84 HD2 -0.43 0.01 -0.04 -0.04 7.28 6.79 1itfA4 PHE 84 HE2 -1.13 0.10 -0.05 -0.04 7.38 6.25 1itfA4 PHE 84 HZ -0.79 -0.03 -0.07 -0.04 7.32 6.39 1itfA4 TYR 85 H -0.25 0.57 -0.29 -0.55 8.29 7.77 1itfA4 TYR 85 HA -0.12 0.04 0.54 -0.75 4.56 4.28 1itfA4 TYR 85 HB2 0.03 0.13 0.14 -0.04 3.06 3.32 1itfA4 TYR 85 HB3 0.17 -0.08 0.05 -0.04 2.98 3.09 1itfA4 TYR 85 HD2 -0.44 -0.07 -0.05 -0.04 7.15 6.55 1itfA4 TYR 85 HE2 -0.11 -0.03 -0.23 -0.04 6.85 6.44 1itfA4 THR 86 H 0.07 0.44 -0.13 -0.55 8.28 8.11 1itfA4 THR 86 HA 0.13 0.04 0.48 -0.75 4.39 4.28 1itfA4 THR 86 HB 0.03 0.10 0.16 -0.04 4.32 4.56 1itfA4 THR 86 HG23 0.04 -0.02 -0.01 -0.04 1.22 1.19 1itfA4 GLU 87 H -0.07 0.59 -0.20 -0.55 8.60 8.38 1itfA4 GLU 87 HA -0.04 0.01 0.50 -0.75 4.29 4.00 1itfA4 GLU 87 HB2 -0.21 0.16 0.15 -0.04 2.09 2.14 1itfA4 GLU 87 HB3 -0.18 -0.08 -0.01 -0.04 1.99 1.68 1itfA4 GLU 87 HG2 -0.03 0.03 -0.02 -0.04 2.34 2.27 1itfA4 GLU 87 HG3 -0.04 0.04 -0.13 -0.04 2.34 2.17 1itfA4 LEU 88 H -0.17 0.41 -0.33 -0.55 8.37 7.74 1itfA4 LEU 88 HA -0.19 0.00 0.47 -0.75 4.35 3.88 1itfA4 LEU 88 HB2 0.29 0.09 0.21 -0.04 1.64 2.19 1itfA4 LEU 88 HB3 0.19 -0.01 0.03 -0.04 1.64 1.80 1itfA4 LEU 88 HG -0.99 0.09 0.09 -0.04 1.64 0.79 1itfA4 LEU 88 HD13 -0.51 -0.02 -0.18 -0.04 0.93 0.18 1itfA4 LEU 88 HD23 -0.44 -0.01 0.01 -0.04 0.89 0.40 1itfA4 TYR 89 H 0.20 0.60 -0.17 -0.55 8.29 8.36 1itfA4 TYR 89 HA -0.13 0.06 0.48 -0.75 4.56 4.22 1itfA4 TYR 89 HB2 -0.00 0.12 0.12 -0.04 3.06 3.26 1itfA4 TYR 89 HB3 -0.00 0.04 0.06 -0.04 2.98 3.03 1itfA4 TYR 89 HD2 -0.20 0.01 -0.08 -0.04 7.15 6.85 1itfA4 TYR 89 HE2 -0.10 0.00 -0.03 -0.04 6.85 6.68 1itfA4 GLN 90 H 0.06 0.44 -0.32 -0.55 8.47 8.10 1itfA4 GLN 90 HA 0.02 0.05 0.49 -0.75 4.36 4.16 1itfA4 GLN 90 HB2 0.03 0.11 0.15 -0.04 2.15 2.41 1itfA4 GLN 90 HB3 -0.01 0.03 0.22 -0.04 2.02 2.22 1itfA4 GLN 90 HG2 -0.00 -0.02 -0.00 -0.04 2.40 2.33 1itfA4 GLN 90 HG3 -0.02 -0.07 -0.20 -0.04 2.39 2.07 1itfA4 GLN 90 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 1itfA4 GLN 90 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1itfA4 GLN 91 H -0.04 0.64 -0.13 -0.55 8.47 8.40 1itfA4 GLN 91 HA -0.01 -0.04 0.43 -0.75 4.36 3.99 1itfA4 GLN 91 HB2 -0.01 0.18 0.12 -0.04 2.15 2.39 1itfA4 GLN 91 HB3 0.05 -0.07 0.03 -0.04 2.02 2.00 1itfA4 GLN 91 HG2 -0.01 0.18 0.07 -0.04 2.40 2.60 1itfA4 GLN 91 HG3 0.11 -0.02 -0.09 -0.04 2.39 2.35 1itfA4 GLN 91 HE21 0.00 0.09 -0.10 -0.04 6.97 6.93 1itfA4 GLN 91 HE22 0.01 -0.09 0.03 -0.04 7.69 7.60 1itfA4 LEU 92 H -0.16 0.31 -0.58 -0.55 8.37 7.40 1itfA4 LEU 92 HA -0.24 0.00 0.46 -0.75 4.35 3.83 1itfA4 LEU 92 HB2 -0.46 0.03 0.25 -0.04 1.64 1.42 1itfA4 LEU 92 HB3 -0.52 -0.04 -0.01 -0.04 1.64 1.03 1itfA4 LEU 92 HG -0.28 0.03 0.03 -0.04 1.64 1.38 1itfA4 LEU 92 HD13 -0.32 -0.02 -0.20 -0.04 0.93 0.34 1itfA4 LEU 92 HD23 -0.97 -0.00 0.05 -0.04 0.89 -0.07 1itfA4 ASN 93 H -0.22 0.46 -0.29 -0.55 8.53 7.93 1itfA4 ASN 93 HA -0.15 0.05 0.51 -0.75 4.76 4.41 1itfA4 ASN 93 HB2 -0.14 0.08 0.15 -0.04 2.88 2.92 1itfA4 ASN 93 HB3 -0.06 0.08 0.20 -0.04 2.79 2.97 1itfA4 ASN 93 HD21 -0.02 0.00 -0.07 -0.04 7.03 6.90 1itfA4 ASN 93 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 1itfA4 ASP 94 H -0.05 0.48 -0.07 -0.55 8.40 8.20 1itfA4 ASP 94 HA -0.02 0.06 0.49 -0.75 4.63 4.41 1itfA4 ASP 94 HB2 -0.01 0.03 0.17 -0.04 2.71 2.85 1itfA4 ASP 94 HB3 -0.01 -0.02 0.05 -0.04 2.70 2.67 1itfA4 LEU 95 H 0.00 0.60 -0.10 -0.55 8.37 8.33 1itfA4 LEU 95 HA 0.04 -0.05 0.39 -0.75 4.35 3.98 1itfA4 LEU 95 HB2 0.13 0.08 0.15 -0.04 1.64 1.96 1itfA4 LEU 95 HB3 0.17 0.03 0.03 -0.04 1.64 1.82 1itfA4 LEU 95 HG 0.02 0.02 0.11 -0.04 1.64 1.75 1itfA4 LEU 95 HD13 0.02 -0.07 -0.34 -0.04 0.93 0.50 1itfA4 LEU 95 HD23 0.04 0.02 0.05 -0.04 0.89 0.96 1itfA4 GLU 96 H 0.08 0.43 -0.43 -0.55 8.60 8.13 1itfA4 GLU 96 HA -0.17 0.03 0.49 -0.75 4.29 3.88 1itfA4 GLU 96 HB2 0.16 0.08 0.14 -0.04 2.09 2.43 1itfA4 GLU 96 HB3 -0.02 0.03 0.15 -0.04 1.99 2.11 1itfA4 GLU 96 HG2 -0.04 -0.02 -0.04 -0.04 2.34 2.20 1itfA4 GLU 96 HG3 -0.08 -0.03 -0.14 -0.04 2.34 2.05 1itfA4 ALA 97 H -0.02 0.53 -0.16 -0.55 8.40 8.20 1itfA4 ALA 97 HA -0.03 0.00 0.37 -0.75 4.34 3.93 1itfA4 ALA 97 HB3 -0.02 0.04 0.14 -0.04 1.41 1.53 1itfA4 CYS 98 H -0.01 0.31 -0.36 -0.55 8.50 7.89 1itfA4 CYS 98 HA -0.01 0.00 0.38 -0.75 4.58 4.20 1itfA4 CYS 98 HB2 -0.01 0.11 0.01 -0.04 2.97 3.04 1itfA4 CYS 98 HB3 -0.01 -0.06 -0.17 -0.04 2.97 2.69 1itfA4 VAL 99 H -0.05 0.17 -0.27 -0.55 8.24 7.54 1itfA4 VAL 99 HA -0.05 0.25 0.42 -0.75 4.13 4.00 1itfA4 VAL 99 HB -0.16 0.05 0.16 -0.04 2.12 2.13 1itfA4 VAL 99 HG13 -0.12 -0.03 0.01 -0.04 0.97 0.79 1itfA4 VAL 99 HG23 -0.12 -0.06 0.01 -0.04 0.95 0.74 1itfA4 ILE 100 H -0.05 0.43 -0.35 -0.55 8.25 7.73 1itfA4 ILE 100 HA -0.04 -0.08 0.39 -0.75 4.18 3.70 1itfA4 ILE 100 HB -0.03 0.17 0.20 -0.04 1.89 2.20 1itfA4 ILE 100 HG12 -0.04 0.30 -0.12 -0.04 1.49 1.59 1itfA4 ILE 100 HG13 -0.03 -0.12 -0.02 -0.04 1.21 1.00 1itfA4 ILE 100 HG23 -0.02 -0.05 -0.06 -0.04 0.93 0.76 1itfA4 ILE 100 HD13 -0.04 -0.03 -0.04 -0.04 0.88 0.73 1itfA4 GLN 101 H -0.02 0.27 -0.09 -0.55 8.47 8.08 1itfA4 GLN 101 HA -0.02 0.02 0.54 -0.75 4.36 4.15 1itfA4 GLN 101 HB2 -0.01 0.10 0.18 -0.04 2.15 2.37 1itfA4 GLN 101 HB3 -0.01 -0.22 0.24 -0.04 2.02 1.99 1itfA4 GLN 101 HG2 -0.01 -0.01 0.08 -0.04 2.40 2.42 1itfA4 GLN 101 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.33 1itfA4 GLN 101 HE21 -0.01 -0.06 -0.04 -0.04 6.97 6.81 1itfA4 GLN 101 HE22 -0.01 -0.03 0.08 -0.04 7.69 7.68 1itfA4 GLY 102 H -0.01 0.03 0.17 -0.55 8.43 8.06 1itfA4 GLY 102 HA2 -0.02 0.10 0.39 -0.51 4.01 3.98 1itfA4 GLY 102 HA3 -0.01 -0.11 0.34 -0.51 4.01 3.72 1itfA4 VAL 103 H -0.01 -0.08 -0.44 -0.55 8.24 7.16 1itfA4 VAL 103 HA -0.01 -0.03 0.33 -0.75 4.13 3.67 1itfA4 VAL 103 HB -0.01 0.11 -0.00 -0.04 2.12 2.18 1itfA4 VAL 103 HG13 -0.00 -0.04 -0.01 -0.04 0.97 0.88 1itfA4 VAL 103 HG23 -0.01 -0.02 0.01 -0.04 0.95 0.89 1itfA4 GLY 104 H -0.01 0.14 0.07 -0.55 8.43 8.09 1itfA4 GLY 104 HA2 0.00 -0.19 0.18 -0.51 4.01 3.50 1itfA4 GLY 104 HA3 -0.02 0.25 0.88 -0.51 4.01 4.61 1itfA4 VAL 105 H -0.02 0.23 0.10 -0.55 8.24 8.01 1itfA4 VAL 105 HA -0.00 0.16 0.94 -0.75 4.13 4.48 1itfA4 VAL 105 HB -0.00 -0.10 0.18 -0.04 2.12 2.16 1itfA4 VAL 105 HG13 0.01 0.01 0.01 -0.04 0.97 0.97 1itfA4 VAL 105 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 1itfA4 THR 106 H -0.02 0.02 0.14 -0.55 8.28 7.87 1itfA4 THR 106 HA -0.02 0.28 0.81 -0.75 4.39 4.71 1itfA4 THR 106 HB -0.03 -0.24 0.25 -0.04 4.32 4.26 1itfA4 THR 106 HG23 -0.03 0.04 -0.02 -0.04 1.22 1.17 1itfA4 GLU 107 H -0.02 0.02 0.21 -0.55 8.60 8.26 1itfA4 GLU 107 HA -0.01 0.26 0.94 -0.75 4.29 4.72 1itfA4 GLU 107 HB2 -0.01 0.05 -0.03 -0.04 2.09 2.06 1itfA4 GLU 107 HB3 -0.01 -0.04 0.04 -0.04 1.99 1.93 1itfA4 GLU 107 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.31 1itfA4 GLU 107 HG3 -0.01 0.04 0.09 -0.04 2.34 2.41 1itfA4 THR 108 H -0.02 -0.09 0.17 -0.55 8.28 7.79 1itfA4 THR 108 HA -0.01 0.11 0.54 -0.75 4.39 4.28 1itfA4 THR 108 HB -0.02 -0.02 0.20 -0.04 4.32 4.44 1itfA4 THR 108 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.09 1itfA4 PRO 109 HA -0.02 0.13 0.49 -0.51 4.44 4.53 1itfA4 PRO 109 HB2 -0.04 -0.19 0.03 -0.04 2.28 2.04 1itfA4 PRO 109 HB3 -0.04 0.10 0.11 -0.04 2.02 2.15 1itfA4 PRO 109 HG2 -0.04 -0.00 -0.01 -0.04 2.03 1.94 1itfA4 PRO 109 HG3 -0.05 0.11 0.07 -0.04 2.03 2.12 1itfA4 PRO 109 HD2 -0.03 -0.06 0.06 -0.04 3.68 3.61 1itfA4 PRO 109 HD3 -0.03 0.14 0.19 -0.04 3.65 3.90 1itfA4 LEU 110 H -0.01 0.17 0.17 -0.55 8.37 8.15 1itfA4 LEU 110 HA -0.00 0.24 0.59 -0.75 4.35 4.43 1itfA4 LEU 110 HB2 -0.00 0.08 0.10 -0.04 1.64 1.78 1itfA4 LEU 110 HB3 0.00 -0.01 0.04 -0.04 1.64 1.63 1itfA4 LEU 110 HG 0.01 -0.11 0.09 -0.04 1.64 1.60 1itfA4 LEU 110 HD13 0.00 0.02 0.05 -0.04 0.93 0.97 1itfA4 LEU 110 HD23 0.01 0.02 0.00 -0.04 0.89 0.88 1itfA4 MET 111 H -0.02 0.07 -0.24 -0.55 8.47 7.74 1itfA4 MET 111 HA 0.04 -0.01 0.36 -0.75 4.52 4.16 1itfA4 MET 111 HB2 -0.03 0.08 0.13 -0.04 2.15 2.29 1itfA4 MET 111 HB3 -0.05 0.00 0.11 -0.04 2.03 2.05 1itfA4 MET 111 HG2 -0.12 0.05 0.01 -0.04 2.63 2.53 1itfA4 MET 111 HG3 -0.04 -0.10 -0.13 -0.04 2.56 2.25 1itfA4 MET 111 HE3 -0.32 0.02 0.06 -0.04 2.10 1.81 1itfA4 LYS 112 H 0.00 0.14 -0.96 -0.55 8.42 7.05 1itfA4 LYS 112 HA 0.02 0.04 0.37 -0.75 4.32 3.99 1itfA4 LYS 112 HB2 0.01 -0.06 0.08 -0.04 1.87 1.86 1itfA4 LYS 112 HB3 0.00 0.03 0.02 -0.04 1.79 1.81 1itfA4 LYS 112 HG2 -0.01 0.01 0.08 -0.04 1.46 1.50 1itfA4 LYS 112 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1itfA4 LYS 112 HD2 -0.01 0.08 0.03 -0.04 1.69 1.75 1itfA4 LYS 112 HD3 -0.00 -0.10 0.03 -0.04 1.68 1.56 1itfA4 LYS 112 HE2 -0.00 -0.11 0.01 -0.04 2.99 2.84 1itfA4 LYS 112 HE3 -0.01 0.16 0.04 -0.04 2.99 3.15 1itfA4 GLU 113 H 0.02 0.31 -0.11 -0.55 8.60 8.27 1itfA4 GLU 113 HA 0.02 0.17 0.90 -0.75 4.29 4.63 1itfA4 GLU 113 HB2 0.02 -0.05 0.14 -0.04 2.09 2.17 1itfA4 GLU 113 HB3 0.02 0.08 -0.05 -0.04 1.99 2.00 1itfA4 GLU 113 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 1itfA4 GLU 113 HG3 0.02 0.01 -0.16 -0.04 2.34 2.17 1itfA4 ASP 114 H 0.04 0.34 -0.29 -0.55 8.40 7.94 1itfA4 ASP 114 HA 0.01 0.13 0.58 -0.75 4.63 4.60 1itfA4 ASP 114 HB2 0.02 0.02 0.04 -0.04 2.71 2.76 1itfA4 ASP 114 HB3 0.03 0.08 -0.03 -0.04 2.70 2.74 1itfA4 SER 115 H 0.01 0.28 -0.03 -0.55 8.46 8.18 1itfA4 SER 115 HA -0.27 0.10 0.55 -0.75 4.49 4.12 1itfA4 SER 115 HB2 -0.69 0.10 0.18 -0.04 3.95 3.49 1itfA4 SER 115 HB3 -0.39 -0.02 0.14 -0.04 3.93 3.61 1itfA4 ILE 116 H -0.03 0.10 -0.26 -0.55 8.25 7.51 1itfA4 ILE 116 HA 0.06 0.08 0.40 -0.75 4.18 3.97 1itfA4 ILE 116 HB 0.03 0.08 0.07 -0.04 1.89 2.03 1itfA4 ILE 116 HG12 0.06 0.02 0.14 -0.04 1.49 1.67 1itfA4 ILE 116 HG13 0.01 -0.07 0.09 -0.04 1.21 1.21 1itfA4 ILE 116 HG23 0.04 0.01 -0.04 -0.04 0.93 0.90 1itfA4 ILE 116 HD13 0.04 0.11 -0.01 -0.04 0.88 0.97 1itfA4 LEU 117 H 0.01 0.30 -0.56 -0.55 8.37 7.57 1itfA4 LEU 117 HA 0.04 0.02 0.43 -0.75 4.35 4.09 1itfA4 LEU 117 HB2 0.01 0.06 0.31 -0.04 1.64 1.98 1itfA4 LEU 117 HB3 0.02 -0.04 0.02 -0.04 1.64 1.61 1itfA4 LEU 117 HG 0.03 0.05 0.06 -0.04 1.64 1.74 1itfA4 LEU 117 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 1itfA4 LEU 117 HD23 0.04 -0.02 0.04 -0.04 0.89 0.91 1itfA4 ALA 118 H -0.01 0.38 -0.33 -0.55 8.40 7.89 1itfA4 ALA 118 HA 0.02 0.04 0.50 -0.75 4.34 4.15 1itfA4 ALA 118 HB3 -0.08 0.04 0.18 -0.04 1.41 1.51 1itfA4 VAL 119 H 0.08 0.54 -0.09 -0.55 8.24 8.22 1itfA4 VAL 119 HA 0.31 -0.00 0.44 -0.75 4.13 4.13 1itfA4 VAL 119 HB 0.16 0.11 0.09 -0.04 2.12 2.44 1itfA4 VAL 119 HG13 0.29 -0.02 -0.00 -0.04 0.97 1.20 1itfA4 VAL 119 HG23 0.35 0.04 -0.01 -0.04 0.95 1.29 1itfA4 ARG 120 H 0.12 0.33 -0.58 -0.55 8.46 7.78 1itfA4 ARG 120 HA 0.14 0.02 0.47 -0.75 4.34 4.22 1itfA4 ARG 120 HB2 0.07 0.13 0.13 -0.04 1.90 2.19 1itfA4 ARG 120 HB3 0.08 0.10 0.16 -0.04 1.80 2.10 1itfA4 ARG 120 HG2 0.09 -0.05 -0.05 -0.04 1.67 1.62 1itfA4 ARG 120 HG3 0.07 -0.02 0.03 -0.04 1.67 1.71 1itfA4 ARG 120 HD2 0.06 0.01 -0.01 -0.04 3.22 3.23 1itfA4 ARG 120 HD3 0.06 -0.02 -0.02 -0.04 3.22 3.19 1itfA4 LYS 121 H 0.13 0.55 -0.01 -0.55 8.42 8.53 1itfA4 LYS 121 HA 0.11 0.03 0.48 -0.75 4.32 4.18 1itfA4 LYS 121 HB2 0.09 -0.03 0.09 -0.04 1.87 1.98 1itfA4 LYS 121 HB3 0.08 0.01 0.14 -0.04 1.79 1.97 1itfA4 LYS 121 HG2 0.09 0.13 0.31 -0.04 1.46 1.95 1itfA4 LYS 121 HG3 0.14 0.06 -0.03 -0.04 1.46 1.59 1itfA4 LYS 121 HD2 0.05 -0.03 0.04 -0.04 1.69 1.71 1itfA4 LYS 121 HD3 0.07 -0.03 0.01 -0.04 1.68 1.69 1itfA4 LYS 121 HE2 0.04 0.05 -0.03 -0.04 2.99 3.01 1itfA4 LYS 121 HE3 0.03 -0.04 -0.00 -0.04 2.99 2.93 1itfA4 TYR 122 H 0.30 0.38 -0.38 -0.55 8.29 8.04 1itfA4 TYR 122 HA 0.12 0.11 0.41 -0.75 4.56 4.44 1itfA4 TYR 122 HB2 0.08 0.10 0.12 -0.04 3.06 3.32 1itfA4 TYR 122 HB3 0.30 0.05 0.19 -0.04 2.98 3.48 1itfA4 TYR 122 HD2 0.28 0.16 -0.23 -0.04 7.15 7.32 1itfA4 TYR 122 HE2 0.05 -0.13 -0.18 -0.04 6.85 6.56 1itfA4 PHE 123 H 0.52 0.65 -0.08 -0.55 8.34 8.88 1itfA4 PHE 123 HA -0.21 0.00 0.43 -0.75 4.62 4.09 1itfA4 PHE 123 HB2 0.11 0.19 0.20 -0.04 3.15 3.61 1itfA4 PHE 123 HB3 0.07 -0.04 0.02 -0.04 3.06 3.07 1itfA4 PHE 123 HD2 0.26 0.10 0.03 -0.04 7.28 7.63 1itfA4 PHE 123 HE2 0.37 -0.01 -0.12 -0.04 7.38 7.57 1itfA4 PHE 123 HZ 0.24 -0.00 -0.03 -0.04 7.32 7.49 1itfA4 GLN 124 H 0.17 0.44 -0.41 -0.55 8.47 8.12 1itfA4 GLN 124 HA 0.09 0.01 0.43 -0.75 4.36 4.14 1itfA4 GLN 124 HB2 0.11 0.20 0.16 -0.04 2.15 2.58 1itfA4 GLN 124 HB3 0.08 0.09 0.11 -0.04 2.02 2.27 1itfA4 GLN 124 HG2 0.06 -0.01 -0.00 -0.04 2.40 2.41 1itfA4 GLN 124 HG3 0.06 -0.05 -0.02 -0.04 2.39 2.33 1itfA4 GLN 124 HE21 0.06 -0.05 0.05 -0.04 6.97 6.98 1itfA4 GLN 124 HE22 0.07 0.00 0.00 -0.04 7.69 7.73 1itfA4 ARG 125 H 0.05 0.50 -0.26 -0.55 8.46 8.20 1itfA4 ARG 125 HA 0.08 0.00 0.43 -0.75 4.34 4.10 1itfA4 ARG 125 HB2 0.11 0.07 0.16 -0.04 1.90 2.19 1itfA4 ARG 125 HB3 0.11 0.14 0.15 -0.04 1.80 2.17 1itfA4 ARG 125 HG2 0.15 0.09 0.04 -0.04 1.67 1.91 1itfA4 ARG 125 HG3 0.29 -0.08 -0.13 -0.04 1.67 1.71 1itfA4 ARG 125 HD2 0.08 -0.08 0.10 -0.04 3.22 3.28 1itfA4 ARG 125 HD3 0.07 0.03 0.04 -0.04 3.22 3.32 1itfA4 ILE 126 H -0.21 0.42 -0.26 -0.55 8.25 7.65 1itfA4 ILE 126 HA -0.29 0.00 0.40 -0.75 4.18 3.54 1itfA4 ILE 126 HB -0.45 0.15 0.14 -0.04 1.89 1.68 1itfA4 ILE 126 HG12 -1.86 -0.07 0.00 -0.04 1.49 -0.48 1itfA4 ILE 126 HG13 -1.04 0.38 0.08 -0.04 1.21 0.59 1itfA4 ILE 126 HG23 -0.61 -0.02 -0.05 -0.04 0.93 0.21 1itfA4 ILE 126 HD13 -1.29 -0.02 -0.10 -0.04 0.88 -0.57 1itfA4 THR 127 H -0.03 0.55 -0.27 -0.55 8.28 7.98 1itfA4 THR 127 HA -0.04 0.01 0.46 -0.75 4.39 4.07 1itfA4 THR 127 HB 0.05 0.11 0.15 -0.04 4.32 4.59 1itfA4 THR 127 HG23 0.08 -0.03 -0.01 -0.04 1.22 1.23 1itfA4 LEU 128 H 0.02 0.56 -0.09 -0.55 8.37 8.31 1itfA4 LEU 128 HA -0.05 0.03 0.47 -0.75 4.35 4.05 1itfA4 LEU 128 HB2 0.03 0.12 0.19 -0.04 1.64 1.93 1itfA4 LEU 128 HB3 -0.03 -0.03 -0.00 -0.04 1.64 1.54 1itfA4 LEU 128 HG 0.00 -0.01 0.01 -0.04 1.64 1.60 1itfA4 LEU 128 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 1itfA4 LEU 128 HD23 0.02 0.01 -0.02 -0.04 0.89 0.85 1itfA4 TYR 129 H 0.13 0.58 -0.21 -0.55 8.29 8.24 1itfA4 TYR 129 HA -0.13 0.03 0.44 -0.75 4.56 4.15 1itfA4 TYR 129 HB2 0.21 0.13 0.11 -0.04 3.06 3.47 1itfA4 TYR 129 HB3 0.17 0.07 0.10 -0.04 2.98 3.28 1itfA4 TYR 129 HD2 -0.23 0.01 -0.17 -0.04 7.15 6.72 1itfA4 TYR 129 HE2 -0.38 -0.05 -0.03 -0.04 6.85 6.35 1itfA4 LEU 130 H -0.10 0.56 -0.21 -0.55 8.37 8.06 1itfA4 LEU 130 HA -0.41 -0.06 0.37 -0.75 4.35 3.49 1itfA4 LEU 130 HB2 -0.38 0.18 0.15 -0.04 1.64 1.55 1itfA4 LEU 130 HB3 -0.83 -0.09 0.03 -0.04 1.64 0.71 1itfA4 LEU 130 HG -0.42 0.14 0.10 -0.04 1.64 1.42 1itfA4 LEU 130 HD13 -0.42 -0.02 -0.05 -0.04 0.93 0.39 1itfA4 LEU 130 HD23 -1.74 -0.03 -0.09 -0.04 0.89 -1.00 1itfA4 LYS 131 H -0.27 0.41 -0.38 -0.55 8.42 7.62 1itfA4 LYS 131 HA -0.41 0.00 0.43 -0.75 4.32 3.59 1itfA4 LYS 131 HB2 -0.14 0.12 0.20 -0.04 1.87 2.02 1itfA4 LYS 131 HB3 -0.13 0.04 0.00 -0.04 1.79 1.66 1itfA4 LYS 131 HG2 -0.04 -0.03 0.02 -0.04 1.46 1.37 1itfA4 LYS 131 HG3 -0.08 -0.01 0.08 -0.04 1.46 1.41 1itfA4 LYS 131 HD2 0.08 -0.04 -0.00 -0.04 1.69 1.69 1itfA4 LYS 131 HD3 -0.15 -0.03 -0.03 -0.04 1.68 1.43 1itfA4 LYS 131 HE2 -0.03 0.17 -0.06 -0.04 2.99 3.04 1itfA4 LYS 131 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 1itfA4 GLU 132 H -0.28 0.45 -0.24 -0.55 8.60 7.98 1itfA4 GLU 132 HA -0.20 0.04 0.46 -0.75 4.29 3.83 1itfA4 GLU 132 HB2 -0.36 0.10 0.20 -0.04 2.09 2.00 1itfA4 GLU 132 HB3 -0.55 -0.01 0.13 -0.04 1.99 1.52 1itfA4 GLU 132 HG2 -0.33 -0.03 0.01 -0.04 2.34 1.95 1itfA4 GLU 132 HG3 -0.25 -0.01 0.01 -0.04 2.34 2.05 1itfA4 LYS 133 H -0.36 0.54 -0.00 -0.55 8.42 8.04 1itfA4 LYS 133 HA -0.17 0.11 0.50 -0.75 4.32 4.00 1itfA4 LYS 133 HB2 -0.19 0.08 0.12 -0.04 1.87 1.83 1itfA4 LYS 133 HB3 -0.10 -0.18 0.13 -0.04 1.79 1.59 1itfA4 LYS 133 HG2 -0.03 -0.10 0.02 -0.04 1.46 1.31 1itfA4 LYS 133 HG3 -0.12 0.03 0.03 -0.04 1.46 1.36 1itfA4 LYS 133 HD2 -0.40 -0.01 -0.23 -0.04 1.69 1.00 1itfA4 LYS 133 HD3 -0.80 0.12 0.04 -0.04 1.68 1.00 1itfA4 LYS 133 HE2 -0.19 -0.02 -0.03 -0.04 2.99 2.72 1itfA4 LYS 133 HE3 -0.20 0.00 -0.04 -0.04 2.99 2.71 1itfA4 LYS 134 H -0.26 0.14 -1.06 -0.55 8.42 6.69 1itfA4 LYS 134 HA -0.19 0.02 0.29 -0.75 4.32 3.69 1itfA4 LYS 134 HB2 -0.03 0.12 -0.07 -0.04 1.87 1.85 1itfA4 LYS 134 HB3 0.03 -0.08 0.15 -0.04 1.79 1.85 1itfA4 LYS 134 HG2 -0.06 0.02 0.04 -0.04 1.46 1.42 1itfA4 LYS 134 HG3 -0.09 0.16 -0.24 -0.04 1.46 1.25 1itfA4 LYS 134 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.54 1itfA4 LYS 134 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.58 1itfA4 LYS 134 HE2 -0.05 0.07 0.02 -0.04 2.99 2.98 1itfA4 LYS 134 HE3 -0.03 -0.07 0.01 -0.04 2.99 2.85 1itfA4 TYR 135 H -0.54 0.68 -0.02 -0.55 8.29 7.86 1itfA4 TYR 135 HA -0.22 -0.07 0.25 -0.75 4.56 3.77 1itfA4 TYR 135 HB2 0.11 0.22 0.00 -0.04 3.06 3.36 1itfA4 TYR 135 HB3 0.45 -0.01 0.10 -0.04 2.98 3.48 1itfA4 TYR 135 HD2 0.15 0.06 -0.19 -0.04 7.15 7.13 1itfA4 TYR 135 HE2 0.06 0.01 -0.06 -0.04 6.85 6.82 1itfA4 SER 136 H -0.08 -0.04 -0.21 -0.55 8.46 7.58 1itfA4 SER 136 HA 0.07 0.25 0.55 -0.75 4.49 4.61 1itfA4 SER 136 HB2 -0.02 -0.15 0.10 -0.04 3.95 3.84 1itfA4 SER 136 HB3 0.02 -0.17 0.13 -0.04 3.93 3.86 1itfA4 PRO 137 HA -0.01 0.21 0.46 -0.51 4.44 4.59 1itfA4 PRO 137 HB2 -0.02 -0.00 0.02 -0.04 2.28 2.24 1itfA4 PRO 137 HB3 -0.06 0.15 0.14 -0.04 2.02 2.20 1itfA4 PRO 137 HG2 0.01 -0.07 0.15 -0.04 2.03 2.08 1itfA4 PRO 137 HG3 -0.01 0.12 0.12 -0.04 2.03 2.22 1itfA4 PRO 137 HD2 0.02 0.06 0.26 -0.04 3.68 3.99 1itfA4 PRO 137 HD3 0.02 0.28 0.24 -0.04 3.65 4.16 1itfA4 CYS 138 H 0.04 0.21 -0.01 -0.55 8.50 8.19 1itfA4 CYS 138 HA 0.07 0.09 0.43 -0.75 4.58 4.42 1itfA4 CYS 138 HB2 0.05 0.02 0.08 -0.04 2.97 3.08 1itfA4 CYS 138 HB3 0.06 0.02 -0.01 -0.04 2.97 3.00 1itfA4 ALA 139 H 0.05 0.08 -0.32 -0.55 8.40 7.66 1itfA4 ALA 139 HA 0.12 0.11 0.41 -0.75 4.34 4.23 1itfA4 ALA 139 HB3 0.04 0.04 0.01 -0.04 1.41 1.46 1itfA4 TRP 140 H 0.14 0.41 -0.38 -0.55 7.97 7.59 1itfA4 TRP 140 HA 0.08 0.03 0.38 -0.75 4.62 4.35 1itfA4 TRP 140 HB2 -0.26 0.11 0.17 -0.04 3.23 3.21 1itfA4 TRP 140 HB3 -0.38 -0.00 -0.06 -0.04 3.23 2.75 1itfA4 TRP 140 HD1 -0.14 0.18 -0.34 -0.04 7.22 6.88 1itfA4 TRP 140 HE1 0.14 0.01 -0.15 -0.04 10.20 10.16 1itfA4 TRP 140 HE3 0.25 -0.08 0.03 -0.04 7.59 7.75 1itfA4 TRP 140 HZ2 0.12 -0.11 -0.12 -0.04 7.44 7.30 1itfA4 TRP 140 HZ3 -0.32 -0.03 -0.09 -0.04 7.13 6.65 1itfA4 TRP 140 HH2 -0.03 0.21 0.04 -0.04 7.19 7.37 1itfA4 GLU 141 H 0.25 0.44 -0.27 -0.55 8.60 8.47 1itfA4 GLU 141 HA 0.58 0.08 0.52 -0.75 4.29 4.70 1itfA4 GLU 141 HB2 0.24 0.07 0.09 -0.04 2.09 2.44 1itfA4 GLU 141 HB3 0.16 0.07 0.03 -0.04 1.99 2.21 1itfA4 GLU 141 HG2 0.17 -0.10 -0.00 -0.04 2.34 2.37 1itfA4 GLU 141 HG3 0.29 0.02 0.04 -0.04 2.34 2.64 1itfA4 VAL 142 H 0.13 0.52 -0.13 -0.55 8.24 8.21 1itfA4 VAL 142 HA 0.07 -0.03 0.42 -0.75 4.13 3.84 1itfA4 VAL 142 HB 0.04 0.11 0.21 -0.04 2.12 2.43 1itfA4 VAL 142 HG13 0.07 -0.04 0.07 -0.04 0.97 1.02 1itfA4 VAL 142 HG23 0.05 -0.05 -0.01 -0.04 0.95 0.89 1itfA4 VAL 143 H 0.09 0.48 -0.33 -0.55 8.24 7.93 1itfA4 VAL 143 HA -0.24 -0.01 0.47 -0.75 4.13 3.60 1itfA4 VAL 143 HB 0.05 0.15 0.10 -0.04 2.12 2.38 1itfA4 VAL 143 HG13 -0.28 -0.02 -0.05 -0.04 0.97 0.58 1itfA4 VAL 143 HG23 -0.36 0.01 -0.00 -0.04 0.95 0.56 1itfA4 ARG 144 H 0.26 0.35 -0.35 -0.55 8.46 8.17 1itfA4 ARG 144 HA 0.08 0.02 0.41 -0.75 4.34 4.10 1itfA4 ARG 144 HB2 0.21 0.12 0.14 -0.04 1.90 2.33 1itfA4 ARG 144 HB3 0.15 0.11 0.27 -0.04 1.80 2.29 1itfA4 ARG 144 HG2 -0.34 -0.08 -0.01 -0.04 1.67 1.20 1itfA4 ARG 144 HG3 -0.59 0.05 -0.08 -0.04 1.67 1.01 1itfA4 ARG 144 HD2 -0.01 -0.02 -0.08 -0.04 3.22 3.06 1itfA4 ARG 144 HD3 -0.07 -0.10 -0.74 -0.04 3.22 2.27 1itfA4 ALA 145 H 0.07 0.68 -0.05 -0.55 8.40 8.56 1itfA4 ALA 145 HA -0.00 0.03 0.43 -0.75 4.34 4.05 1itfA4 ALA 145 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1itfA4 GLU 146 H 0.03 0.48 -0.31 -0.55 8.60 8.25 1itfA4 GLU 146 HA 0.06 -0.03 0.50 -0.75 4.29 4.07 1itfA4 GLU 146 HB2 -0.11 0.14 0.22 -0.04 2.09 2.31 1itfA4 GLU 146 HB3 0.05 -0.09 0.06 -0.04 1.99 1.97 1itfA4 GLU 146 HG2 0.12 0.03 0.09 -0.04 2.34 2.54 1itfA4 GLU 146 HG3 0.38 0.08 0.07 -0.04 2.34 2.83 1itfA4 ILE 147 H 0.03 0.59 -0.29 -0.55 8.25 8.03 1itfA4 ILE 147 HA 0.10 0.00 0.53 -0.75 4.18 4.06 1itfA4 ILE 147 HB 0.18 0.16 0.18 -0.04 1.89 2.38 1itfA4 ILE 147 HG12 -0.01 0.15 0.05 -0.04 1.49 1.64 1itfA4 ILE 147 HG13 0.42 -0.01 -0.06 -0.04 1.21 1.52 1itfA4 ILE 147 HG23 0.20 -0.03 -0.05 -0.04 0.93 1.01 1itfA4 ILE 147 HD13 0.09 -0.03 -0.02 -0.04 0.88 0.87 1itfA4 MET 148 H 0.01 0.47 -0.19 -0.55 8.47 8.21 1itfA4 MET 148 HA 0.02 0.04 0.51 -0.75 4.52 4.34 1itfA4 MET 148 HB2 -0.06 0.02 0.08 -0.04 2.15 2.16 1itfA4 MET 148 HB3 -0.02 0.11 0.19 -0.04 2.03 2.26 1itfA4 MET 148 HG2 -0.02 0.00 -0.36 -0.04 2.63 2.22 1itfA4 MET 148 HG3 -0.00 -0.08 0.02 -0.04 2.56 2.46 1itfA4 MET 148 HE3 -0.05 -0.04 -0.01 -0.04 2.10 1.95 1itfA4 ARG 149 H -0.02 0.55 -0.11 -0.55 8.46 8.32 1itfA4 ARG 149 HA -0.08 0.06 0.50 -0.75 4.34 4.06 1itfA4 ARG 149 HB2 -0.03 0.13 0.20 -0.04 1.90 2.16 1itfA4 ARG 149 HB3 -0.08 -0.04 -0.02 -0.04 1.80 1.61 1itfA4 ARG 149 HG2 -0.02 0.02 0.02 -0.04 1.67 1.65 1itfA4 ARG 149 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 1itfA4 ARG 149 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.14 1itfA4 ARG 149 HD3 -0.06 -0.03 0.06 -0.04 3.22 3.16 1itfA4 SER 150 H -0.15 0.55 -0.19 -0.55 8.46 8.12 1itfA4 SER 150 HA -1.70 -0.00 0.41 -0.75 4.49 2.44 1itfA4 SER 150 HB2 -0.43 -0.05 0.02 -0.04 3.95 3.45 1itfA4 SER 150 HB3 -0.20 0.01 0.14 -0.04 3.93 3.84 1itfA4 PHE 151 H -0.01 0.50 -0.34 -0.55 8.34 7.93 1itfA4 PHE 151 HA -0.19 0.03 0.45 -0.75 4.62 4.16 1itfA4 PHE 151 HB2 -0.02 0.14 0.13 -0.04 3.15 3.36 1itfA4 PHE 151 HB3 -0.08 0.04 0.12 -0.04 3.06 3.10 1itfA4 PHE 151 HD2 -0.05 0.04 -0.12 -0.04 7.28 7.11 1itfA4 PHE 151 HE2 -0.07 -0.02 0.02 -0.04 7.38 7.28 1itfA4 PHE 151 HZ -0.08 -0.04 -0.02 -0.04 7.32 7.14 1itfA4 SER 152 H -0.06 0.58 -0.21 -0.55 8.46 8.22 1itfA4 SER 152 HA -0.11 -0.03 0.37 -0.75 4.49 3.96 1itfA4 SER 152 HB2 -0.05 -0.06 0.03 -0.04 3.95 3.82 1itfA4 SER 152 HB3 -0.01 0.06 0.13 -0.04 3.93 4.06 1itfA4 LEU 153 H -0.37 0.48 -0.39 -0.55 8.37 7.54 1itfA4 LEU 153 HA -0.13 0.04 0.43 -0.75 4.35 3.93 1itfA4 LEU 153 HB2 -0.93 0.09 0.14 -0.04 1.64 0.91 1itfA4 LEU 153 HB3 0.03 -0.05 0.00 -0.04 1.64 1.57 1itfA4 LEU 153 HG -0.20 0.14 0.08 -0.04 1.64 1.62 1itfA4 LEU 153 HD13 -0.10 -0.06 -0.11 -0.04 0.93 0.63 1itfA4 LEU 153 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1itfA4 SER 154 H -0.61 0.42 -0.28 -0.55 8.46 7.45 1itfA4 SER 154 HA -1.10 0.06 0.43 -0.75 4.49 3.13 1itfA4 SER 154 HB2 -0.49 -0.09 0.03 -0.04 3.95 3.36 1itfA4 SER 154 HB3 -0.63 0.12 0.13 -0.04 3.93 3.51 1itfA4 THR 155 H -0.43 0.50 -0.28 -0.55 8.28 7.53 1itfA4 THR 155 HA -0.16 0.08 0.75 -0.75 4.39 4.30 1itfA4 THR 155 HB -0.17 -0.16 0.14 -0.04 4.32 4.09 1itfA4 THR 155 HG23 -0.86 0.00 -0.07 -0.04 1.22 0.26 1itfA4 ASN 156 H -0.14 0.34 -0.47 -0.55 8.53 7.71 1itfA4 ASN 156 HA -0.04 -0.05 0.51 -0.75 4.76 4.42 1itfA4 ASN 156 HB2 -0.06 0.13 0.24 -0.04 2.88 3.15 1itfA4 ASN 156 HB3 -0.00 0.01 0.03 -0.04 2.79 2.79 1itfA4 ASN 156 HD21 -0.07 -0.01 -0.41 -0.04 7.03 6.49 1itfA4 ASN 156 HD22 -0.04 -0.07 -0.10 -0.04 7.74 7.48 1itfA4 LEU 157 H 0.01 0.18 -0.58 -0.55 8.37 7.43 1itfA4 LEU 157 HA 0.07 0.20 0.32 -0.75 4.35 4.18 1itfA4 LEU 157 HB2 0.08 -0.09 0.09 -0.04 1.64 1.68 1itfA4 LEU 157 HB3 0.09 -0.07 0.07 -0.04 1.64 1.69 1itfA4 LEU 157 HG 0.20 0.05 0.08 -0.04 1.64 1.93 1itfA4 LEU 157 HD13 0.14 -0.05 -0.26 -0.04 0.93 0.72 1itfA4 LEU 157 HD23 0.22 0.01 0.01 -0.04 0.89 1.10 1itfA4 GLN 158 H 0.01 0.22 -0.25 -0.55 8.47 7.91 1itfA4 GLN 158 HA 0.02 0.10 0.57 -0.75 4.36 4.30 1itfA4 GLN 158 HB2 0.00 0.05 0.12 -0.04 2.15 2.28 1itfA4 GLN 158 HB3 0.01 0.03 0.05 -0.04 2.02 2.06 1itfA4 GLN 158 HG2 0.02 -0.04 0.04 -0.04 2.40 2.38 1itfA4 GLN 158 HG3 0.01 -0.00 0.05 -0.04 2.39 2.41 1itfA4 GLN 158 HE21 0.02 0.03 0.03 -0.04 6.97 7.01 1itfA4 GLN 158 HE22 0.02 0.03 0.05 -0.04 7.69 7.75 1itfA4 GLU 159 H -0.00 0.20 -0.08 -0.55 8.60 8.16 1itfA4 GLU 159 HA 0.00 0.05 0.44 -0.75 4.29 4.03 1itfA4 GLU 159 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 1itfA4 GLU 159 HB3 -0.01 0.07 0.09 -0.04 1.99 2.10 1itfA4 GLU 159 HG2 0.00 0.05 -0.01 -0.04 2.34 2.34 1itfA4 GLU 159 HG3 0.00 -0.03 0.11 -0.04 2.34 2.38 1itfA4 SER 160 H 0.01 0.37 -0.62 -0.55 8.46 7.68 1itfA4 SER 160 HA 0.01 0.11 0.78 -0.75 4.49 4.64 1itfA4 SER 160 HB2 0.03 0.17 0.10 -0.04 3.95 4.21 1itfA4 SER 160 HB3 0.02 -0.07 0.11 -0.04 3.93 3.95 1itfA4 LEU 161 H 0.02 0.28 -0.43 -0.55 8.37 7.68 1itfA4 LEU 161 HA 0.03 0.15 0.61 -0.75 4.35 4.38 1itfA4 LEU 161 HB2 0.02 0.06 0.25 -0.04 1.64 1.93 1itfA4 LEU 161 HB3 0.02 -0.08 0.16 -0.04 1.64 1.70 1itfA4 LEU 161 HG 0.02 -0.00 -0.19 -0.04 1.64 1.42 1itfA4 LEU 161 HD13 0.03 0.00 0.04 -0.04 0.93 0.96 1itfA4 LEU 161 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 1itfA4 ARG 162 H 0.01 0.15 -0.10 -0.55 8.46 7.97 1itfA4 ARG 162 HA 0.01 0.21 0.73 -0.75 4.34 4.54 1itfA4 ARG 162 HB2 0.01 -0.01 0.09 -0.04 1.90 1.95 1itfA4 ARG 162 HB3 0.01 -0.01 0.16 -0.04 1.80 1.91 1itfA4 ARG 162 HG2 0.01 -0.05 -0.58 -0.04 1.67 1.01 1itfA4 ARG 162 HG3 0.01 -0.03 -0.06 -0.04 1.67 1.55 1itfA4 ARG 162 HD2 0.01 -0.06 0.02 -0.04 3.22 3.15 1itfA4 ARG 162 HD3 0.01 0.13 0.15 -0.04 3.22 3.47 1itfA4 SER 163 H 0.01 0.24 -0.35 -0.55 8.46 7.81 1itfA4 SER 163 HA 0.01 0.19 0.82 -0.75 4.49 4.75 1itfA4 SER 163 HB2 0.01 -0.01 0.20 -0.04 3.95 4.10 1itfA4 SER 163 HB3 0.01 0.00 -0.05 -0.04 3.93 3.85 1itfA4 LYS 164 H 0.01 0.17 -0.32 -0.55 8.42 7.73 1itfA4 LYS 164 HA 0.01 0.16 0.70 -0.75 4.32 4.43 1itfA4 LYS 164 HB2 0.01 0.07 -0.21 -0.04 1.87 1.70 1itfA4 LYS 164 HB3 0.01 0.00 0.08 -0.04 1.79 1.84 1itfA4 LYS 164 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.42 1itfA4 LYS 164 HG3 0.01 -0.04 -0.12 -0.04 1.46 1.27 1itfA4 LYS 164 HD2 0.01 0.03 0.08 -0.04 1.69 1.76 1itfA4 LYS 164 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1itfA4 LYS 164 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1itfA4 LYS 164 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.86 1itfA4 GLU 165 H 0.01 0.24 -0.10 -0.55 8.60 8.21 1itfA4 GLU 165 HA 0.01 0.27 0.75 -0.75 4.29 4.56 1itfA4 GLU 165 HB2 0.01 0.01 -0.15 -0.04 2.09 1.91 1itfA4 GLU 165 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 1itfA4 GLU 165 HG2 0.00 -0.01 0.03 -0.04 2.34 2.33 1itfA4 GLU 165 HG3 0.00 0.04 0.03 -0.04 2.34 2.37