============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 13 0.840 13.846 2.832 3.400 -99.200 -91.000 PHE 19 1.000 6.193 3.045 -12.046 -99.200 -91.000 HIS 29 0.900 0.870 6.810 -3.254 -99.200 -91.000 PHE 45 1.000 1.035 4.045 -9.089 -99.200 -91.000 PHE 49 1.000 -0.490 0.893 -13.351 -99.200 -91.000 TYR 74 0.840 -3.689 -10.653 -9.213 -99.200 -91.000 TYR 76 0.840 -2.613 -5.934 -3.229 -99.200 -91.000 TYR 77 0.840 -4.955 1.247 -7.172 -99.200 -91.000 HIS 86 0.900 -13.886 14.710 5.172 -99.200 -91.000 TYR 90 0.840 0.114 8.665 12.028 -99.200 -91.000 HIS 103 0.900 -6.341 -9.550 -3.691 -99.200 -91.000 TRP 126 1.040 9.307 6.234 5.455 -99.200 -91.000 TRP6 126 1.020 7.692 4.888 4.382 -99.200 -91.000 PHE 137 1.000 2.697 -6.306 4.734 -99.200 -91.000 TYR 147 0.840 12.747 -0.856 -6.222 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eeeA10 GLY 1 HA2 0.00 -0.01 0.12 -0.51 4.01 3.61 2eeeA10 GLY 1 HA3 0.00 -0.07 0.17 -0.51 4.01 3.60 2eeeA10 SER 2 H 0.00 0.10 -0.00 -0.55 8.46 8.01 2eeeA10 SER 2 HA 0.00 0.10 0.63 -0.75 4.49 4.47 2eeeA10 SER 2 HB2 0.00 -0.05 0.07 -0.04 3.95 3.94 2eeeA10 SER 2 HB3 0.00 -0.03 0.17 -0.04 3.93 4.03 2eeeA10 SER 3 H -0.00 0.33 0.06 -0.55 8.46 8.29 2eeeA10 SER 3 HA 0.00 0.02 0.25 -0.75 4.49 4.00 2eeeA10 SER 3 HB2 -0.00 0.07 0.12 -0.04 3.95 4.10 2eeeA10 SER 3 HB3 -0.01 0.00 0.05 -0.04 3.93 3.92 2eeeA10 GLY 4 H 0.01 0.00 0.16 -0.55 8.43 8.06 2eeeA10 GLY 4 HA2 0.04 -0.05 0.38 -0.51 4.01 3.86 2eeeA10 GLY 4 HA3 0.02 0.10 0.55 -0.51 4.01 4.17 2eeeA10 SER 5 H 0.03 0.05 0.23 -0.55 8.46 8.23 2eeeA10 SER 5 HA 0.02 0.08 0.60 -0.75 4.49 4.44 2eeeA10 SER 5 HB2 0.04 -0.01 0.11 -0.04 3.95 4.05 2eeeA10 SER 5 HB3 0.01 0.04 0.17 -0.04 3.93 4.10 2eeeA10 SER 6 H 0.01 0.14 0.09 -0.55 8.46 8.15 2eeeA10 SER 6 HA -0.00 0.18 0.79 -0.75 4.49 4.71 2eeeA10 SER 6 HB2 0.00 0.07 0.07 -0.04 3.95 4.06 2eeeA10 SER 6 HB3 0.00 -0.02 0.18 -0.04 3.93 4.05 2eeeA10 GLY 7 H -0.00 0.26 0.05 -0.55 8.43 8.19 2eeeA10 GLY 7 HA2 -0.00 0.03 0.25 -0.51 4.01 3.77 2eeeA10 GLY 7 HA3 -0.00 0.08 0.39 -0.51 4.01 3.97 2eeeA10 GLY 8 H -0.01 0.05 -0.18 -0.55 8.43 7.75 2eeeA10 GLY 8 HA2 -0.00 0.24 0.85 -0.51 4.01 4.59 2eeeA10 GLY 8 HA3 -0.00 -0.02 0.16 -0.51 4.01 3.64 2eeeA10 SER 9 H -0.02 0.14 0.06 -0.55 8.46 8.09 2eeeA10 SER 9 HA -0.02 0.19 0.94 -0.75 4.49 4.84 2eeeA10 SER 9 HB2 -0.05 -0.07 0.05 -0.04 3.95 3.85 2eeeA10 SER 9 HB3 -0.02 0.03 -0.05 -0.04 3.93 3.86 2eeeA10 ARG 10 H -0.03 0.21 0.08 -0.55 8.46 8.16 2eeeA10 ARG 10 HA -0.04 0.05 0.30 -0.75 4.34 3.90 2eeeA10 ARG 10 HB2 -0.05 -0.07 0.08 -0.04 1.90 1.81 2eeeA10 ARG 10 HB3 -0.07 0.01 0.03 -0.04 1.80 1.73 2eeeA10 ARG 10 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.65 2eeeA10 ARG 10 HG3 0.02 0.10 -0.00 -0.04 1.67 1.75 2eeeA10 ARG 10 HD2 0.02 0.11 0.00 -0.04 3.22 3.30 2eeeA10 ARG 10 HD3 -0.01 -0.07 0.03 -0.04 3.22 3.13 2eeeA10 ILE 11 H -0.10 -0.09 -0.53 -0.55 8.25 6.98 2eeeA10 ILE 11 HA -0.15 0.22 0.59 -0.75 4.18 4.09 2eeeA10 ILE 11 HB -0.18 -0.06 0.02 -0.04 1.89 1.63 2eeeA10 ILE 11 HG12 -0.13 0.02 -0.10 -0.04 1.49 1.24 2eeeA10 ILE 11 HG13 -0.14 -0.05 -0.08 -0.04 1.21 0.89 2eeeA10 ILE 11 HG23 -0.26 -0.01 -0.20 -0.04 0.93 0.42 2eeeA10 ILE 11 HD13 -0.15 -0.02 -0.03 -0.04 0.88 0.63 2eeeA10 THR 12 H -0.18 0.33 0.36 -0.55 8.28 8.24 2eeeA10 THR 12 HA -0.17 0.10 1.04 -0.75 4.39 4.60 2eeeA10 THR 12 HB -0.11 -0.05 0.14 -0.04 4.32 4.26 2eeeA10 THR 12 HG23 -0.06 0.03 -0.08 -0.04 1.22 1.06 2eeeA10 TYR 13 H -0.04 0.11 0.18 -0.55 8.29 7.99 2eeeA10 TYR 13 HA -0.08 0.29 0.87 -0.75 4.56 4.89 2eeeA10 TYR 13 HB2 -0.02 -0.05 0.16 -0.04 3.06 3.11 2eeeA10 TYR 13 HB3 -0.04 0.03 0.01 -0.04 2.98 2.94 2eeeA10 TYR 13 HD2 0.02 0.05 0.01 -0.04 7.15 7.19 2eeeA10 TYR 13 HE2 0.21 -0.01 -0.06 -0.04 6.85 6.94 2eeeA10 VAL 14 H -0.14 0.72 0.36 -0.55 8.24 8.63 2eeeA10 VAL 14 HA -0.11 0.13 0.88 -0.75 4.13 4.28 2eeeA10 VAL 14 HB -1.16 -0.03 -0.11 -0.04 2.12 0.78 2eeeA10 VAL 14 HG13 -0.12 0.00 -0.17 -0.04 0.97 0.64 2eeeA10 VAL 14 HG23 -0.27 0.06 -0.31 -0.04 0.95 0.39 2eeeA10 LYS 15 H -0.04 0.17 0.17 -0.55 8.42 8.16 2eeeA10 LYS 15 HA 0.00 0.38 1.06 -0.75 4.32 5.01 2eeeA10 LYS 15 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.88 2eeeA10 LYS 15 HB3 -0.01 -0.01 0.18 -0.04 1.79 1.91 2eeeA10 LYS 15 HG2 0.00 0.04 0.12 -0.04 1.46 1.58 2eeeA10 LYS 15 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.40 2eeeA10 LYS 15 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 2eeeA10 LYS 15 HD3 0.01 0.02 -0.40 -0.04 1.68 1.27 2eeeA10 LYS 15 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.89 2eeeA10 LYS 15 HE3 0.00 -0.05 -0.08 -0.04 2.99 2.82 2eeeA10 GLY 16 H 0.04 0.42 0.15 -0.55 8.43 8.50 2eeeA10 GLY 16 HA2 0.02 -0.03 0.27 -0.51 4.01 3.76 2eeeA10 GLY 16 HA3 0.07 0.21 0.81 -0.51 4.01 4.59 2eeeA10 ASP 17 H -0.01 0.15 0.09 -0.55 8.40 8.08 2eeeA10 ASP 17 HA -0.14 0.07 0.40 -0.75 4.63 4.20 2eeeA10 ASP 17 HB2 -0.12 -0.01 -0.01 -0.04 2.71 2.53 2eeeA10 ASP 17 HB3 -0.16 -0.15 0.18 -0.04 2.70 2.53 2eeeA10 LEU 18 H -0.53 -0.03 0.20 -0.55 8.37 7.45 2eeeA10 LEU 18 HA -0.56 0.29 0.85 -0.75 4.35 4.18 2eeeA10 LEU 18 HB2 -0.26 0.06 -0.06 -0.04 1.64 1.34 2eeeA10 LEU 18 HB3 -0.96 -0.08 0.06 -0.04 1.64 0.61 2eeeA10 LEU 18 HG -0.29 0.05 -0.33 -0.04 1.64 1.02 2eeeA10 LEU 18 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.85 2eeeA10 LEU 18 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 2eeeA10 PHE 19 H -0.61 -0.22 0.17 -0.55 8.34 7.13 2eeeA10 PHE 19 HA -0.11 0.35 0.80 -0.75 4.62 4.91 2eeeA10 PHE 19 HB2 -0.11 0.00 -0.04 -0.04 3.15 2.96 2eeeA10 PHE 19 HB3 -0.11 0.13 0.00 -0.04 3.06 3.05 2eeeA10 PHE 19 HD2 -0.13 0.13 -0.17 -0.04 7.28 7.08 2eeeA10 PHE 19 HE2 -0.15 0.01 -0.07 -0.04 7.38 7.13 2eeeA10 PHE 19 HZ -0.16 -0.04 -0.06 -0.04 7.32 7.02 2eeeA10 ALA 20 H -0.10 -0.25 0.07 -0.55 8.40 7.57 2eeeA10 ALA 20 HA -0.00 0.25 0.53 -0.75 4.34 4.36 2eeeA10 ALA 20 HB3 -0.03 -0.02 0.04 -0.04 1.41 1.37 2eeeA10 CYS 21 H -0.16 -0.22 -0.45 -0.55 8.50 7.12 2eeeA10 CYS 21 HA -0.04 0.05 0.35 -0.75 4.58 4.18 2eeeA10 CYS 21 HB2 -0.43 -0.02 -0.27 -0.04 2.97 2.20 2eeeA10 CYS 21 HB3 -0.17 0.03 -0.20 -0.04 2.97 2.59 2eeeA10 PRO 22 HA -0.02 0.02 0.31 -0.51 4.44 4.24 2eeeA10 PRO 22 HB2 -0.02 -0.02 -0.06 -0.04 2.28 2.14 2eeeA10 PRO 22 HB3 -0.07 -0.01 0.00 -0.04 2.02 1.90 2eeeA10 PRO 22 HG2 -0.04 0.12 -0.20 -0.04 2.03 1.87 2eeeA10 PRO 22 HG3 -0.16 0.19 -0.02 -0.04 2.03 2.00 2eeeA10 PRO 22 HD2 -0.20 -0.35 -0.77 -0.04 3.68 2.33 2eeeA10 PRO 22 HD3 -0.52 0.10 -0.19 -0.04 3.65 3.00 2eeeA10 LYS 23 H 0.00 -0.18 0.16 -0.55 8.42 7.84 2eeeA10 LYS 23 HA -0.00 0.30 0.87 -0.75 4.32 4.72 2eeeA10 LYS 23 HB2 0.00 0.04 -0.09 -0.04 1.87 1.78 2eeeA10 LYS 23 HB3 0.00 -0.07 0.05 -0.04 1.79 1.73 2eeeA10 LYS 23 HG2 -0.00 0.01 -0.03 -0.04 1.46 1.39 2eeeA10 LYS 23 HG3 -0.00 0.06 0.05 -0.04 1.46 1.53 2eeeA10 LYS 23 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 2eeeA10 LYS 23 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.59 2eeeA10 LYS 23 HE2 -0.00 0.03 0.00 -0.04 2.99 2.98 2eeeA10 LYS 23 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2eeeA10 THR 24 H 0.01 -0.25 0.23 -0.55 8.28 7.71 2eeeA10 THR 24 HA -0.02 0.35 0.91 -0.75 4.39 4.88 2eeeA10 THR 24 HB -0.02 0.04 0.09 -0.04 4.32 4.39 2eeeA10 THR 24 HG23 -0.01 -0.00 -0.18 -0.04 1.22 0.98 2eeeA10 ASP 25 H 0.02 -0.29 0.16 -0.55 8.40 7.74 2eeeA10 ASP 25 HA 0.05 0.10 0.38 -0.75 4.63 4.40 2eeeA10 ASP 25 HB2 0.03 0.02 -0.01 -0.04 2.71 2.70 2eeeA10 ASP 25 HB3 0.06 0.05 -0.22 -0.04 2.70 2.55 2eeeA10 SER 26 H 0.08 0.29 0.34 -0.55 8.46 8.63 2eeeA10 SER 26 HA 0.01 0.14 0.54 -0.75 4.49 4.42 2eeeA10 SER 26 HB2 0.15 -0.05 0.25 -0.04 3.95 4.26 2eeeA10 SER 26 HB3 -0.01 0.01 0.28 -0.04 3.93 4.16 2eeeA10 LEU 27 H 0.00 0.09 0.23 -0.55 8.37 8.14 2eeeA10 LEU 27 HA 0.17 0.52 1.11 -0.75 4.35 5.40 2eeeA10 LEU 27 HB2 0.14 -0.09 0.08 -0.04 1.64 1.73 2eeeA10 LEU 27 HB3 0.46 -0.07 0.09 -0.04 1.64 2.08 2eeeA10 LEU 27 HG 0.12 0.07 -0.19 -0.04 1.64 1.60 2eeeA10 LEU 27 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 2eeeA10 LEU 27 HD23 0.31 0.04 -0.09 -0.04 0.89 1.10 2eeeA10 ALA 28 H 0.20 0.33 0.32 -0.55 8.40 8.70 2eeeA10 ALA 28 HA 0.03 0.37 0.83 -0.75 4.34 4.81 2eeeA10 ALA 28 HB3 0.14 -0.02 -0.11 -0.04 1.41 1.39 2eeeA10 HIS 29 H -0.01 0.42 0.32 -0.55 8.41 8.59 2eeeA10 HIS 29 HA -0.00 0.15 0.64 -0.75 4.63 4.66 2eeeA10 HIS 29 HB2 -0.25 0.05 -0.25 -0.04 3.26 2.77 2eeeA10 HIS 29 HB3 -0.27 0.00 -0.11 -0.04 3.20 2.78 2eeeA10 HIS 29 HD2 -0.00 0.10 -0.02 -0.04 6.97 7.00 2eeeA10 HIS 29 HE1 -0.01 0.01 0.07 -0.04 7.75 7.77 2eeeA10 CYS 30 H -0.89 0.13 0.12 -0.55 8.50 7.31 2eeeA10 CYS 30 HA 0.01 0.34 1.00 -0.75 4.58 5.18 2eeeA10 CYS 30 HB2 -0.02 0.01 -0.03 -0.04 2.97 2.89 2eeeA10 CYS 30 HB3 -0.08 0.00 -0.04 -0.04 2.97 2.81 2eeeA10 ILE 31 H 0.08 0.76 0.27 -0.55 8.25 8.81 2eeeA10 ILE 31 HA 0.09 0.11 0.78 -0.75 4.18 4.41 2eeeA10 ILE 31 HB 0.08 -0.14 0.04 -0.04 1.89 1.83 2eeeA10 ILE 31 HG12 0.22 -0.04 -0.20 -0.04 1.49 1.42 2eeeA10 ILE 31 HG13 0.11 0.11 -0.29 -0.04 1.21 1.09 2eeeA10 ILE 31 HG23 0.14 0.05 -0.29 -0.04 0.93 0.79 2eeeA10 ILE 31 HD13 0.08 0.04 -0.14 -0.04 0.88 0.82 2eeeA10 SER 32 H 0.05 0.03 0.06 -0.55 8.46 8.05 2eeeA10 SER 32 HA 0.04 0.32 0.74 -0.75 4.49 4.83 2eeeA10 SER 32 HB2 0.03 0.12 -0.08 -0.04 3.95 3.98 2eeeA10 SER 32 HB3 0.03 -0.02 -0.07 -0.04 3.93 3.84 2eeeA10 GLU 33 H 0.03 0.28 0.31 -0.55 8.60 8.68 2eeeA10 GLU 33 HA 0.02 0.16 0.36 -0.75 4.29 4.08 2eeeA10 GLU 33 HB2 0.03 -0.06 0.24 -0.04 2.09 2.25 2eeeA10 GLU 33 HB3 0.02 0.09 -0.06 -0.04 1.99 2.00 2eeeA10 GLU 33 HG2 0.02 -0.00 -0.13 -0.04 2.34 2.19 2eeeA10 GLU 33 HG3 0.02 -0.06 -0.04 -0.04 2.34 2.22 2eeeA10 ASP 34 H 0.02 0.16 0.01 -0.55 8.40 8.04 2eeeA10 ASP 34 HA 0.00 0.13 0.30 -0.75 4.63 4.31 2eeeA10 ASP 34 HB2 0.01 -0.12 -0.04 -0.04 2.71 2.52 2eeeA10 ASP 34 HB3 0.00 0.06 0.03 -0.04 2.70 2.76 2eeeA10 CYS 35 H 0.01 0.04 -1.08 -0.55 8.50 6.92 2eeeA10 CYS 35 HA 0.01 -0.02 0.14 -0.75 4.58 3.96 2eeeA10 CYS 35 HB2 -0.03 0.18 0.00 -0.04 2.97 3.09 2eeeA10 CYS 35 HB3 -0.05 -0.14 0.11 -0.04 2.97 2.85 2eeeA10 ARG 36 H 0.02 -0.01 -0.31 -0.55 8.46 7.60 2eeeA10 ARG 36 HA 0.01 0.27 0.80 -0.75 4.34 4.67 2eeeA10 ARG 36 HB2 0.01 -0.10 0.06 -0.04 1.90 1.83 2eeeA10 ARG 36 HB3 0.01 0.05 -0.01 -0.04 1.80 1.81 2eeeA10 ARG 36 HG2 0.01 0.15 -0.53 -0.04 1.67 1.25 2eeeA10 ARG 36 HG3 0.01 -0.06 -0.10 -0.04 1.67 1.48 2eeeA10 ARG 36 HD2 0.01 0.04 -0.06 -0.04 3.22 3.16 2eeeA10 ARG 36 HD3 0.00 0.07 -0.08 -0.04 3.22 3.17 2eeeA10 MET 37 H 0.03 0.28 -0.17 -0.55 8.47 8.06 2eeeA10 MET 37 HA 0.03 -0.03 0.47 -0.75 4.52 4.23 2eeeA10 MET 37 HB2 0.07 0.01 0.13 -0.04 2.15 2.32 2eeeA10 MET 37 HB3 0.04 0.14 -0.06 -0.04 2.03 2.11 2eeeA10 MET 37 HG2 -0.00 -0.02 -0.04 -0.04 2.63 2.53 2eeeA10 MET 37 HG3 0.05 -0.08 -0.16 -0.04 2.56 2.32 2eeeA10 MET 37 HE3 0.09 -0.00 -0.06 -0.04 2.10 2.09 2eeeA10 GLY 38 H 0.02 0.11 0.11 -0.55 8.43 8.13 2eeeA10 GLY 38 HA2 0.02 0.14 0.48 -0.51 4.01 4.14 2eeeA10 GLY 38 HA3 0.02 0.08 0.28 -0.51 4.01 3.88 2eeeA10 ALA 39 H 0.02 0.15 0.01 -0.55 8.40 8.03 2eeeA10 ALA 39 HA 0.02 0.15 0.61 -0.75 4.34 4.36 2eeeA10 ALA 39 HB3 0.02 0.04 -0.00 -0.04 1.41 1.43 2eeeA10 GLY 40 H 0.02 0.19 0.14 -0.55 8.43 8.23 2eeeA10 GLY 40 HA2 0.02 0.13 0.37 -0.51 4.01 4.02 2eeeA10 GLY 40 HA3 0.03 0.06 0.42 -0.51 4.01 4.01 2eeeA10 ILE 41 H 0.03 0.22 0.22 -0.55 8.25 8.17 2eeeA10 ILE 41 HA 0.08 0.06 0.40 -0.75 4.18 3.97 2eeeA10 ILE 41 HB 0.06 0.05 0.19 -0.04 1.89 2.15 2eeeA10 ILE 41 HG12 0.33 0.01 -0.07 -0.04 1.49 1.72 2eeeA10 ILE 41 HG13 0.17 -0.03 0.12 -0.04 1.21 1.43 2eeeA10 ILE 41 HG23 0.01 0.00 -0.02 -0.04 0.93 0.88 2eeeA10 ILE 41 HD13 0.07 0.02 0.04 -0.04 0.88 0.96 2eeeA10 ALA 42 H -0.04 0.14 -0.31 -0.55 8.40 7.64 2eeeA10 ALA 42 HA -0.16 0.02 0.29 -0.75 4.34 3.73 2eeeA10 ALA 42 HB3 -0.10 -0.04 0.07 -0.04 1.41 1.30 2eeeA10 VAL 43 H 0.05 0.67 -0.72 -0.55 8.24 7.69 2eeeA10 VAL 43 HA 0.05 0.08 0.26 -0.75 4.13 3.76 2eeeA10 VAL 43 HB 0.04 0.06 -0.01 -0.04 2.12 2.17 2eeeA10 VAL 43 HG13 0.02 0.01 -0.24 -0.04 0.97 0.72 2eeeA10 VAL 43 HG23 0.02 -0.03 -0.23 -0.04 0.95 0.67 2eeeA10 LEU 44 H 0.09 0.26 -0.03 -0.55 8.37 8.14 2eeeA10 LEU 44 HA -0.02 0.06 0.32 -0.75 4.35 3.96 2eeeA10 LEU 44 HB2 0.17 0.14 0.14 -0.04 1.64 2.05 2eeeA10 LEU 44 HB3 0.00 -0.00 -0.00 -0.04 1.64 1.60 2eeeA10 LEU 44 HG 0.07 -0.03 0.08 -0.04 1.64 1.72 2eeeA10 LEU 44 HD13 0.17 -0.01 0.03 -0.04 0.93 1.08 2eeeA10 LEU 44 HD23 0.02 0.01 0.01 -0.04 0.89 0.90 2eeeA10 PHE 45 H 0.31 0.28 -0.53 -0.55 8.34 7.85 2eeeA10 PHE 45 HA -0.22 0.04 0.38 -0.75 4.62 4.06 2eeeA10 PHE 45 HB2 0.04 0.29 0.11 -0.04 3.15 3.54 2eeeA10 PHE 45 HB3 0.18 -0.06 -0.05 -0.04 3.06 3.10 2eeeA10 PHE 45 HD2 0.22 0.02 -0.08 -0.04 7.28 7.40 2eeeA10 PHE 45 HE2 0.10 0.00 -0.09 -0.04 7.38 7.35 2eeeA10 PHE 45 HZ 0.17 0.04 -0.06 -0.04 7.32 7.42 2eeeA10 LYS 46 H 0.14 0.44 -0.09 -0.55 8.42 8.36 2eeeA10 LYS 46 HA 0.10 -0.17 0.47 -0.75 4.32 3.96 2eeeA10 LYS 46 HB2 0.07 -0.05 0.18 -0.04 1.87 2.02 2eeeA10 LYS 46 HB3 0.05 0.18 0.16 -0.04 1.79 2.14 2eeeA10 LYS 46 HG2 0.01 0.05 -0.16 -0.04 1.46 1.32 2eeeA10 LYS 46 HG3 0.03 -0.09 0.14 -0.04 1.46 1.50 2eeeA10 LYS 46 HD2 0.02 -0.05 0.03 -0.04 1.69 1.65 2eeeA10 LYS 46 HD3 0.03 0.22 0.11 -0.04 1.68 2.00 2eeeA10 LYS 46 HE2 0.01 0.00 -0.07 -0.04 2.99 2.88 2eeeA10 LYS 46 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 2eeeA10 LYS 47 H -0.06 0.22 -0.79 -0.55 8.42 7.24 2eeeA10 LYS 47 HA -0.06 0.14 0.66 -0.75 4.32 4.31 2eeeA10 LYS 47 HB2 -0.10 0.08 0.13 -0.04 1.87 1.94 2eeeA10 LYS 47 HB3 -0.08 -0.02 -0.03 -0.04 1.79 1.62 2eeeA10 LYS 47 HG2 -0.03 0.03 -0.11 -0.04 1.46 1.31 2eeeA10 LYS 47 HG3 -0.02 0.06 -0.19 -0.04 1.46 1.27 2eeeA10 LYS 47 HD2 -0.03 -0.05 -0.08 -0.04 1.69 1.49 2eeeA10 LYS 47 HD3 -0.03 0.02 -0.05 -0.04 1.68 1.57 2eeeA10 LYS 47 HE2 -0.01 0.03 -0.11 -0.04 2.99 2.86 2eeeA10 LYS 47 HE3 -0.00 -0.08 -0.15 -0.04 2.99 2.71 2eeeA10 LYS 48 H -0.35 0.51 0.14 -0.55 8.42 8.16 2eeeA10 LYS 48 HA -0.38 0.07 0.48 -0.75 4.32 3.74 2eeeA10 LYS 48 HB2 -1.18 -0.04 0.16 -0.04 1.87 0.76 2eeeA10 LYS 48 HB3 -1.62 0.01 -0.06 -0.04 1.79 0.09 2eeeA10 LYS 48 HG2 -0.98 -0.04 -0.04 -0.04 1.46 0.35 2eeeA10 LYS 48 HG3 -0.48 0.03 0.00 -0.04 1.46 0.97 2eeeA10 LYS 48 HD2 -0.31 -0.01 -0.05 -0.04 1.69 1.29 2eeeA10 LYS 48 HD3 -0.57 0.04 -0.13 -0.04 1.68 0.98 2eeeA10 LYS 48 HE2 -0.01 -0.09 -0.03 -0.04 2.99 2.82 2eeeA10 LYS 48 HE3 -0.49 -0.03 -0.05 -0.04 2.99 2.37 2eeeA10 PHE 49 H -0.48 0.45 0.10 -0.55 8.34 7.85 2eeeA10 PHE 49 HA -0.04 0.23 0.82 -0.75 4.62 4.87 2eeeA10 PHE 49 HB2 0.07 -0.19 0.07 -0.04 3.15 3.06 2eeeA10 PHE 49 HB3 0.02 -0.00 -0.04 -0.04 3.06 3.00 2eeeA10 PHE 49 HD2 0.05 -0.01 -0.09 -0.04 7.28 7.19 2eeeA10 PHE 49 HE2 -0.50 0.03 -0.09 -0.04 7.38 6.78 2eeeA10 PHE 49 HZ -0.43 0.04 -0.08 -0.04 7.32 6.82 2eeeA10 GLY 50 H 0.22 0.24 0.08 -0.55 8.43 8.42 2eeeA10 GLY 50 HA2 0.09 -0.11 0.39 -0.51 4.01 3.88 2eeeA10 GLY 50 HA3 0.05 0.34 0.42 -0.51 4.01 4.31 2eeeA10 GLY 51 H 0.13 0.07 -0.21 -0.55 8.43 7.88 2eeeA10 GLY 51 HA2 0.02 0.28 0.78 -0.51 4.01 4.59 2eeeA10 GLY 51 HA3 0.03 0.07 0.25 -0.51 4.01 3.85 2eeeA10 VAL 52 H 0.02 0.26 -0.44 -0.55 8.24 7.52 2eeeA10 VAL 52 HA -0.06 0.05 0.38 -0.75 4.13 3.74 2eeeA10 VAL 52 HB -0.01 0.20 0.12 -0.04 2.12 2.39 2eeeA10 VAL 52 HG13 0.02 0.02 0.10 -0.04 0.97 1.07 2eeeA10 VAL 52 HG23 0.00 0.01 -0.01 -0.04 0.95 0.92 2eeeA10 GLN 53 H -0.01 0.16 -0.25 -0.55 8.47 7.83 2eeeA10 GLN 53 HA -0.02 0.10 0.41 -0.75 4.36 4.11 2eeeA10 GLN 53 HB2 -0.01 0.03 0.08 -0.04 2.15 2.21 2eeeA10 GLN 53 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 2eeeA10 GLN 53 HG2 -0.00 0.03 -0.04 -0.04 2.40 2.34 2eeeA10 GLN 53 HG3 -0.01 0.01 -0.11 -0.04 2.39 2.24 2eeeA10 GLN 53 HE21 -0.01 -0.03 0.08 -0.04 6.97 6.97 2eeeA10 GLN 53 HE22 -0.01 0.01 0.01 -0.04 7.69 7.67 2eeeA10 GLU 54 H -0.02 0.17 -0.37 -0.55 8.60 7.83 2eeeA10 GLU 54 HA -0.02 0.11 0.52 -0.75 4.29 4.15 2eeeA10 GLU 54 HB2 -0.03 0.07 0.15 -0.04 2.09 2.24 2eeeA10 GLU 54 HB3 -0.03 0.01 0.01 -0.04 1.99 1.94 2eeeA10 GLU 54 HG2 -0.00 -0.05 0.00 -0.04 2.34 2.25 2eeeA10 GLU 54 HG3 -0.00 0.02 0.02 -0.04 2.34 2.34 2eeeA10 LEU 55 H -0.08 0.37 -0.17 -0.55 8.37 7.95 2eeeA10 LEU 55 HA -0.12 0.12 0.52 -0.75 4.35 4.12 2eeeA10 LEU 55 HB2 -0.16 0.09 0.10 -0.04 1.64 1.63 2eeeA10 LEU 55 HB3 -0.25 -0.02 -0.05 -0.04 1.64 1.28 2eeeA10 LEU 55 HG -0.23 0.11 -0.12 -0.04 1.64 1.36 2eeeA10 LEU 55 HD13 -0.48 -0.04 -0.18 -0.04 0.93 0.19 2eeeA10 LEU 55 HD23 -0.65 0.00 -0.20 -0.04 0.89 0.00 2eeeA10 LEU 56 H -0.06 0.64 0.02 -0.55 8.37 8.42 2eeeA10 LEU 56 HA -0.03 0.06 0.37 -0.75 4.35 3.99 2eeeA10 LEU 56 HB2 -0.02 0.04 0.12 -0.04 1.64 1.73 2eeeA10 LEU 56 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.56 2eeeA10 LEU 56 HG -0.03 0.09 0.08 -0.04 1.64 1.73 2eeeA10 LEU 56 HD13 -0.01 -0.05 -0.07 -0.04 0.93 0.76 2eeeA10 LEU 56 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.76 2eeeA10 ASN 57 H -0.03 0.25 -0.51 -0.55 8.53 7.69 2eeeA10 ASN 57 HA -0.01 0.02 0.35 -0.75 4.76 4.37 2eeeA10 ASN 57 HB2 -0.02 0.15 0.07 -0.04 2.88 3.04 2eeeA10 ASN 57 HB3 -0.01 -0.02 -0.00 -0.04 2.79 2.72 2eeeA10 ASN 57 HD21 -0.02 0.08 0.14 -0.04 7.03 7.19 2eeeA10 ASN 57 HD22 -0.01 -0.12 0.01 -0.04 7.74 7.58 2eeeA10 GLN 58 H -0.03 0.35 -0.66 -0.55 8.47 7.58 2eeeA10 GLN 58 HA -0.02 0.05 0.41 -0.75 4.36 4.05 2eeeA10 GLN 58 HB2 -0.03 0.09 0.09 -0.04 2.15 2.26 2eeeA10 GLN 58 HB3 -0.02 -0.06 0.12 -0.04 2.02 2.02 2eeeA10 GLN 58 HG2 -0.03 -0.02 0.07 -0.04 2.40 2.38 2eeeA10 GLN 58 HG3 -0.05 0.12 0.22 -0.04 2.39 2.64 2eeeA10 GLN 58 HE21 -0.09 -0.04 0.05 -0.04 6.97 6.85 2eeeA10 GLN 58 HE22 -0.04 -0.13 0.09 -0.04 7.69 7.56 2eeeA10 GLN 59 H -0.02 0.51 -0.54 -0.55 8.47 7.87 2eeeA10 GLN 59 HA -0.01 -0.00 0.32 -0.75 4.36 3.91 2eeeA10 GLN 59 HB2 -0.00 0.06 -0.06 -0.04 2.15 2.10 2eeeA10 GLN 59 HB3 -0.00 -0.09 0.15 -0.04 2.02 2.04 2eeeA10 GLN 59 HG2 -0.01 -0.01 0.04 -0.04 2.40 2.38 2eeeA10 GLN 59 HG3 -0.01 0.28 -0.17 -0.04 2.39 2.45 2eeeA10 GLN 59 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 2eeeA10 GLN 59 HE22 -0.00 -0.07 0.01 -0.04 7.69 7.58 2eeeA10 LYS 60 H -0.01 -0.01 -0.39 -0.55 8.42 7.45 2eeeA10 LYS 60 HA 0.00 0.15 0.36 -0.75 4.32 4.08 2eeeA10 LYS 60 HB2 0.00 -0.06 -0.13 -0.04 1.87 1.64 2eeeA10 LYS 60 HB3 0.01 -0.07 -0.04 -0.04 1.79 1.66 2eeeA10 LYS 60 HG2 -0.01 0.01 -0.16 -0.04 1.46 1.26 2eeeA10 LYS 60 HG3 0.00 -0.08 -0.17 -0.04 1.46 1.17 2eeeA10 LYS 60 HD2 0.01 0.08 -0.12 -0.04 1.69 1.62 2eeeA10 LYS 60 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 2eeeA10 LYS 60 HE2 -0.01 0.07 0.06 -0.04 2.99 3.06 2eeeA10 LYS 60 HE3 -0.01 -0.18 0.12 -0.04 2.99 2.88 2eeeA10 LYS 61 H 0.01 0.22 0.12 -0.55 8.42 8.21 2eeeA10 LYS 61 HA 0.01 0.07 0.64 -0.75 4.32 4.28 2eeeA10 LYS 61 HB2 0.00 0.03 -0.02 -0.04 1.87 1.85 2eeeA10 LYS 61 HB3 0.00 -0.08 0.06 -0.04 1.79 1.73 2eeeA10 LYS 61 HG2 0.00 0.18 -0.66 -0.04 1.46 0.95 2eeeA10 LYS 61 HG3 0.00 -0.03 -0.08 -0.04 1.46 1.31 2eeeA10 LYS 61 HD2 0.00 -0.12 0.03 -0.04 1.69 1.56 2eeeA10 LYS 61 HD3 0.00 0.05 0.15 -0.04 1.68 1.84 2eeeA10 LYS 61 HE2 0.00 0.20 -0.05 -0.04 2.99 3.11 2eeeA10 LYS 61 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.87 2eeeA10 SER 62 H 0.01 0.07 0.05 -0.55 8.46 8.04 2eeeA10 SER 62 HA 0.02 0.05 0.19 -0.75 4.49 3.99 2eeeA10 SER 62 HB2 0.00 0.03 0.03 -0.04 3.95 3.97 2eeeA10 SER 62 HB3 0.01 -0.04 -0.00 -0.04 3.93 3.86 2eeeA10 GLY 63 H 0.02 0.27 0.29 -0.55 8.43 8.46 2eeeA10 GLY 63 HA2 0.01 0.02 0.45 -0.51 4.01 3.98 2eeeA10 GLY 63 HA3 0.01 0.02 0.44 -0.51 4.01 3.97 2eeeA10 GLU 64 H 0.02 0.17 -0.51 -0.55 8.60 7.73 2eeeA10 GLU 64 HA 0.01 0.15 0.93 -0.75 4.29 4.63 2eeeA10 GLU 64 HB2 0.01 0.10 0.01 -0.04 2.09 2.17 2eeeA10 GLU 64 HB3 0.02 -0.14 0.07 -0.04 1.99 1.89 2eeeA10 GLU 64 HG2 0.01 -0.03 0.06 -0.04 2.34 2.35 2eeeA10 GLU 64 HG3 0.02 -0.00 0.17 -0.04 2.34 2.48 2eeeA10 VAL 65 H 0.02 0.21 0.17 -0.55 8.24 8.10 2eeeA10 VAL 65 HA 0.08 0.23 0.99 -0.75 4.13 4.67 2eeeA10 VAL 65 HB 0.04 0.02 -0.12 -0.04 2.12 2.02 2eeeA10 VAL 65 HG13 0.03 -0.00 -0.33 -0.04 0.97 0.62 2eeeA10 VAL 65 HG23 0.15 0.02 -0.15 -0.04 0.95 0.93 2eeeA10 ALA 66 H 0.15 0.27 0.24 -0.55 8.40 8.52 2eeeA10 ALA 66 HA 0.03 0.24 0.97 -0.75 4.34 4.82 2eeeA10 ALA 66 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 2eeeA10 VAL 67 H -0.01 0.23 0.20 -0.55 8.24 8.12 2eeeA10 VAL 67 HA -0.00 0.51 1.07 -0.75 4.13 4.95 2eeeA10 VAL 67 HB -0.16 -0.01 0.04 -0.04 2.12 1.95 2eeeA10 VAL 67 HG13 -0.18 0.01 -0.10 -0.04 0.97 0.65 2eeeA10 VAL 67 HG23 -0.37 -0.01 -0.31 -0.04 0.95 0.21 2eeeA10 LEU 68 H 0.01 0.39 0.24 -0.55 8.37 8.47 2eeeA10 LEU 68 HA 0.01 0.17 0.81 -0.75 4.35 4.58 2eeeA10 LEU 68 HB2 0.04 -0.01 -0.29 -0.04 1.64 1.34 2eeeA10 LEU 68 HB3 0.04 -0.06 -0.03 -0.04 1.64 1.56 2eeeA10 LEU 68 HG -0.02 0.03 -0.17 -0.04 1.64 1.44 2eeeA10 LEU 68 HD13 -0.04 0.03 -0.03 -0.04 0.93 0.85 2eeeA10 LEU 68 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.66 2eeeA10 LYS 69 H 0.03 0.19 0.09 -0.55 8.42 8.18 2eeeA10 LYS 69 HA 0.06 0.48 0.94 -0.75 4.32 5.04 2eeeA10 LYS 69 HB2 0.21 0.02 0.05 -0.04 1.87 2.11 2eeeA10 LYS 69 HB3 0.07 -0.01 0.22 -0.04 1.79 2.03 2eeeA10 LYS 69 HG2 0.08 0.01 0.01 -0.04 1.46 1.53 2eeeA10 LYS 69 HG3 0.02 -0.08 -0.11 -0.04 1.46 1.25 2eeeA10 LYS 69 HD2 -0.11 -0.07 -0.05 -0.04 1.69 1.42 2eeeA10 LYS 69 HD3 0.09 0.04 -0.10 -0.04 1.68 1.67 2eeeA10 LYS 69 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.83 2eeeA10 LYS 69 HE3 -0.19 -0.00 -0.12 -0.04 2.99 2.63 2eeeA10 ARG 70 H -0.09 0.47 0.11 -0.55 8.46 8.39 2eeeA10 ARG 70 HA -0.00 0.12 0.92 -0.75 4.34 4.63 2eeeA10 ARG 70 HB2 -0.24 0.01 0.01 -0.04 1.90 1.64 2eeeA10 ARG 70 HB3 0.08 0.06 -0.01 -0.04 1.80 1.90 2eeeA10 ARG 70 HG2 -0.06 -0.17 -0.74 -0.04 1.67 0.65 2eeeA10 ARG 70 HG3 -0.11 -0.06 -0.18 -0.04 1.67 1.28 2eeeA10 ARG 70 HD2 0.01 0.18 -0.12 -0.04 3.22 3.25 2eeeA10 ARG 70 HD3 0.01 -0.06 -0.14 -0.04 3.22 2.99 2eeeA10 ASP 71 H 0.00 0.14 0.11 -0.55 8.40 8.10 2eeeA10 ASP 71 HA -0.00 0.02 0.31 -0.75 4.63 4.21 2eeeA10 ASP 71 HB2 0.09 -0.08 -0.34 -0.04 2.71 2.35 2eeeA10 ASP 71 HB3 0.03 0.18 0.32 -0.04 2.70 3.18 2eeeA10 GLY 72 H -0.04 0.00 -0.05 -0.55 8.43 7.79 2eeeA10 GLY 72 HA2 -0.11 -0.02 0.25 -0.51 4.01 3.62 2eeeA10 GLY 72 HA3 -0.07 0.06 0.34 -0.51 4.01 3.83 2eeeA10 ARG 73 H -0.18 0.03 -0.27 -0.55 8.46 7.49 2eeeA10 ARG 73 HA -0.37 0.10 0.49 -0.75 4.34 3.80 2eeeA10 ARG 73 HB2 -0.11 0.09 0.06 -0.04 1.90 1.89 2eeeA10 ARG 73 HB3 -0.10 0.27 -0.42 -0.04 1.80 1.51 2eeeA10 ARG 73 HG2 -0.14 0.17 -0.13 -0.04 1.67 1.52 2eeeA10 ARG 73 HG3 -0.15 -0.18 -0.42 -0.04 1.67 0.89 2eeeA10 ARG 73 HD2 -0.12 -0.16 -0.07 -0.04 3.22 2.83 2eeeA10 ARG 73 HD3 -0.04 0.06 -0.08 -0.04 3.22 3.11 2eeeA10 TYR 74 H -0.19 0.23 0.11 -0.55 8.29 7.89 2eeeA10 TYR 74 HA -0.14 0.23 0.99 -0.75 4.56 4.89 2eeeA10 TYR 74 HB2 -0.08 -0.01 0.17 -0.04 3.06 3.09 2eeeA10 TYR 74 HB3 -0.15 0.03 -0.00 -0.04 2.98 2.81 2eeeA10 TYR 74 HD2 0.02 0.02 -0.12 -0.04 7.15 7.03 2eeeA10 TYR 74 HE2 0.02 0.01 -0.11 -0.04 6.85 6.73 2eeeA10 ILE 75 H -0.11 0.54 0.29 -0.55 8.25 8.42 2eeeA10 ILE 75 HA -0.23 0.07 0.82 -0.75 4.18 4.09 2eeeA10 ILE 75 HB -0.05 -0.06 0.08 -0.04 1.89 1.82 2eeeA10 ILE 75 HG12 -0.25 -0.05 0.02 -0.04 1.49 1.17 2eeeA10 ILE 75 HG13 -0.26 0.09 0.01 -0.04 1.21 1.01 2eeeA10 ILE 75 HG23 -0.52 0.01 -0.11 -0.04 0.93 0.27 2eeeA10 ILE 75 HD13 -0.95 -0.01 -0.04 -0.04 0.88 -0.17 2eeeA10 TYR 76 H -0.13 0.63 0.38 -0.55 8.29 8.62 2eeeA10 TYR 76 HA 0.04 0.44 1.12 -0.75 4.56 5.40 2eeeA10 TYR 76 HB2 0.01 -0.01 0.21 -0.04 3.06 3.23 2eeeA10 TYR 76 HB3 0.03 -0.06 0.02 -0.04 2.98 2.93 2eeeA10 TYR 76 HD2 0.02 0.03 -0.02 -0.04 7.15 7.14 2eeeA10 TYR 76 HE2 0.05 -0.02 -0.03 -0.04 6.85 6.81 2eeeA10 TYR 77 H 0.32 0.55 0.22 -0.55 8.29 8.83 2eeeA10 TYR 77 HA 0.07 0.14 1.01 -0.75 4.56 5.03 2eeeA10 TYR 77 HB2 0.03 -0.03 0.11 -0.04 3.06 3.13 2eeeA10 TYR 77 HB3 0.03 -0.00 -0.07 -0.04 2.98 2.89 2eeeA10 TYR 77 HD2 -0.01 0.09 -0.26 -0.04 7.15 6.94 2eeeA10 TYR 77 HE2 -0.01 -0.02 -0.22 -0.04 6.85 6.57 2eeeA10 LEU 78 H 0.09 0.42 0.20 -0.55 8.37 8.54 2eeeA10 LEU 78 HA 0.08 0.11 0.51 -0.75 4.35 4.30 2eeeA10 LEU 78 HB2 0.04 -0.07 0.07 -0.04 1.64 1.64 2eeeA10 LEU 78 HB3 0.05 -0.00 -0.08 -0.04 1.64 1.56 2eeeA10 LEU 78 HG 0.08 -0.02 -0.07 -0.04 1.64 1.59 2eeeA10 LEU 78 HD13 0.05 -0.03 -0.20 -0.04 0.93 0.72 2eeeA10 LEU 78 HD23 0.05 0.01 -0.27 -0.04 0.89 0.64 2eeeA10 ILE 79 H 0.06 0.43 0.25 -0.55 8.25 8.43 2eeeA10 ILE 79 HA 0.05 0.30 0.99 -0.75 4.18 4.78 2eeeA10 ILE 79 HB 0.04 0.17 0.05 -0.04 1.89 2.10 2eeeA10 ILE 79 HG12 0.05 0.03 -0.36 -0.04 1.49 1.17 2eeeA10 ILE 79 HG13 0.08 0.06 -0.39 -0.04 1.21 0.92 2eeeA10 ILE 79 HG23 0.03 -0.05 -0.32 -0.04 0.93 0.55 2eeeA10 ILE 79 HD13 0.03 -0.01 -0.23 -0.04 0.88 0.63 2eeeA10 THR 80 H 0.04 0.21 0.17 -0.55 8.28 8.15 2eeeA10 THR 80 HA 0.02 0.15 0.93 -0.75 4.39 4.74 2eeeA10 THR 80 HB 0.01 -0.10 -0.01 -0.04 4.32 4.18 2eeeA10 THR 80 HG23 0.03 0.03 -0.36 -0.04 1.22 0.88 2eeeA10 LYS 81 H 0.03 0.08 0.14 -0.55 8.42 8.12 2eeeA10 LYS 81 HA 0.04 0.23 0.86 -0.75 4.32 4.71 2eeeA10 LYS 81 HB2 0.07 0.20 -0.09 -0.04 1.87 2.00 2eeeA10 LYS 81 HB3 0.03 -0.05 -0.22 -0.04 1.79 1.51 2eeeA10 LYS 81 HG2 0.03 -0.06 -0.11 -0.04 1.46 1.28 2eeeA10 LYS 81 HG3 0.04 -0.10 -0.34 -0.04 1.46 1.02 2eeeA10 LYS 81 HD2 0.02 0.05 -0.38 -0.04 1.69 1.34 2eeeA10 LYS 81 HD3 0.02 0.09 -0.09 -0.04 1.68 1.65 2eeeA10 LYS 81 HE2 0.03 -0.10 -0.22 -0.04 2.99 2.67 2eeeA10 LYS 81 HE3 0.02 0.01 -0.14 -0.04 2.99 2.83 2eeeA10 LYS 82 H 0.12 0.18 0.13 -0.55 8.42 8.29 2eeeA10 LYS 82 HA 0.05 0.02 0.92 -0.75 4.32 4.56 2eeeA10 LYS 82 HB2 0.05 0.06 0.04 -0.04 1.87 1.97 2eeeA10 LYS 82 HB3 0.16 -0.02 0.16 -0.04 1.79 2.04 2eeeA10 LYS 82 HG2 0.06 -0.03 -0.12 -0.04 1.46 1.33 2eeeA10 LYS 82 HG3 0.04 0.02 0.04 -0.04 1.46 1.51 2eeeA10 LYS 82 HD2 0.02 0.05 -0.00 -0.04 1.69 1.72 2eeeA10 LYS 82 HD3 0.06 -0.01 -0.00 -0.04 1.68 1.69 2eeeA10 LYS 82 HE2 0.03 0.05 -0.02 -0.04 2.99 3.01 2eeeA10 LYS 82 HE3 0.05 -0.04 -0.05 -0.04 2.99 2.91 2eeeA10 ARG 83 H 0.24 0.13 0.18 -0.55 8.46 8.47 2eeeA10 ARG 83 HA -0.01 0.20 0.96 -0.75 4.34 4.74 2eeeA10 ARG 83 HB2 -0.19 0.00 0.10 -0.04 1.90 1.78 2eeeA10 ARG 83 HB3 -0.15 -0.04 0.05 -0.04 1.80 1.62 2eeeA10 ARG 83 HG2 0.04 -0.00 -0.32 -0.04 1.67 1.35 2eeeA10 ARG 83 HG3 0.05 0.07 -0.03 -0.04 1.67 1.71 2eeeA10 ARG 83 HD2 -0.04 -0.03 0.04 -0.04 3.22 3.16 2eeeA10 ARG 83 HD3 -0.01 0.02 0.06 -0.04 3.22 3.25 2eeeA10 ALA 84 H -0.05 0.18 0.11 -0.55 8.40 8.10 2eeeA10 ALA 84 HA -0.03 0.08 0.26 -0.75 4.34 3.90 2eeeA10 ALA 84 HB3 -0.03 0.03 0.05 -0.04 1.41 1.41 2eeeA10 SER 85 H -0.18 -0.01 -0.32 -0.55 8.46 7.40 2eeeA10 SER 85 HA -0.11 0.05 0.28 -0.75 4.49 3.96 2eeeA10 SER 85 HB2 -0.50 -0.09 0.02 -0.04 3.95 3.33 2eeeA10 SER 85 HB3 -0.27 0.05 -0.06 -0.04 3.93 3.61 2eeeA10 HIS 86 H -0.49 0.21 -0.31 -0.55 8.41 7.27 2eeeA10 HIS 86 HA -0.01 0.07 0.74 -0.75 4.63 4.69 2eeeA10 HIS 86 HB2 -0.00 -0.13 0.10 -0.04 3.26 3.19 2eeeA10 HIS 86 HB3 -0.01 0.05 0.08 -0.04 3.20 3.27 2eeeA10 HIS 86 HD2 -0.00 0.08 -0.10 -0.04 6.97 6.90 2eeeA10 HIS 86 HE1 0.00 0.02 0.02 -0.04 7.75 7.75 2eeeA10 LYS 87 H 0.06 0.11 0.19 -0.55 8.42 8.22 2eeeA10 LYS 87 HA 0.01 0.14 0.57 -0.75 4.32 4.29 2eeeA10 LYS 87 HB2 0.00 -0.01 0.14 -0.04 1.87 1.96 2eeeA10 LYS 87 HB3 -0.03 0.03 -0.00 -0.04 1.79 1.75 2eeeA10 LYS 87 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 2eeeA10 LYS 87 HG3 -0.01 -0.13 0.06 -0.04 1.46 1.34 2eeeA10 LYS 87 HD2 0.00 -0.03 -0.30 -0.04 1.69 1.32 2eeeA10 LYS 87 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.59 2eeeA10 LYS 87 HE2 -0.00 -0.09 0.02 -0.04 2.99 2.88 2eeeA10 LYS 87 HE3 -0.01 0.31 -0.14 -0.04 2.99 3.11 2eeeA10 PRO 88 HA -0.01 0.05 0.30 -0.51 4.44 4.28 2eeeA10 PRO 88 HB2 -0.04 0.01 -0.15 -0.04 2.28 2.06 2eeeA10 PRO 88 HB3 -0.00 0.00 -0.02 -0.04 2.02 1.96 2eeeA10 PRO 88 HG2 -0.06 -0.04 0.02 -0.04 2.03 1.91 2eeeA10 PRO 88 HG3 -0.01 0.04 0.00 -0.04 2.03 2.02 2eeeA10 PRO 88 HD2 -0.02 0.04 0.20 -0.04 3.68 3.86 2eeeA10 PRO 88 HD3 0.00 0.21 0.16 -0.04 3.65 3.98 2eeeA10 THR 89 H -0.03 0.17 0.12 -0.55 8.28 7.99 2eeeA10 THR 89 HA -0.17 0.25 0.92 -0.75 4.39 4.64 2eeeA10 THR 89 HB -0.02 -0.08 0.06 -0.04 4.32 4.24 2eeeA10 THR 89 HG23 -0.03 0.08 -0.08 -0.04 1.22 1.15 2eeeA10 TYR 90 H -0.23 0.27 0.13 -0.55 8.29 7.92 2eeeA10 TYR 90 HA 0.01 0.05 0.33 -0.75 4.56 4.19 2eeeA10 TYR 90 HB2 0.00 0.02 0.13 -0.04 3.06 3.17 2eeeA10 TYR 90 HB3 -0.00 0.06 0.01 -0.04 2.98 3.01 2eeeA10 TYR 90 HD2 0.01 0.01 0.03 -0.04 7.15 7.16 2eeeA10 TYR 90 HE2 0.02 -0.03 0.07 -0.04 6.85 6.87 2eeeA10 GLU 91 H 0.10 0.08 -0.20 -0.55 8.60 8.04 2eeeA10 GLU 91 HA 0.06 0.10 0.35 -0.75 4.29 4.04 2eeeA10 GLU 91 HB2 0.04 0.03 0.09 -0.04 2.09 2.22 2eeeA10 GLU 91 HB3 0.03 -0.08 0.07 -0.04 1.99 1.97 2eeeA10 GLU 91 HG2 0.02 0.03 -0.23 -0.04 2.34 2.12 2eeeA10 GLU 91 HG3 0.02 0.03 0.01 -0.04 2.34 2.36 2eeeA10 ASN 92 H 0.02 0.05 -0.17 -0.55 8.53 7.89 2eeeA10 ASN 92 HA 0.02 0.08 0.39 -0.75 4.76 4.50 2eeeA10 ASN 92 HB2 0.01 -0.03 0.20 -0.04 2.88 3.02 2eeeA10 ASN 92 HB3 0.02 -0.01 0.12 -0.04 2.79 2.88 2eeeA10 ASN 92 HD21 -0.00 -0.09 0.12 -0.04 7.03 7.01 2eeeA10 ASN 92 HD22 -0.01 0.01 0.07 -0.04 7.74 7.78 2eeeA10 LEU 93 H 0.05 0.37 -0.29 -0.55 8.37 7.95 2eeeA10 LEU 93 HA 0.04 -0.01 0.27 -0.75 4.35 3.90 2eeeA10 LEU 93 HB2 0.07 -0.07 -0.01 -0.04 1.64 1.59 2eeeA10 LEU 93 HB3 0.11 0.19 0.19 -0.04 1.64 2.09 2eeeA10 LEU 93 HG 0.07 0.07 -0.35 -0.04 1.64 1.38 2eeeA10 LEU 93 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.83 2eeeA10 LEU 93 HD23 0.13 -0.02 -0.04 -0.04 0.89 0.92 2eeeA10 GLN 94 H 0.06 0.54 0.02 -0.55 8.47 8.55 2eeeA10 GLN 94 HA 0.03 -0.02 0.32 -0.75 4.36 3.93 2eeeA10 GLN 94 HB2 0.03 0.03 0.16 -0.04 2.15 2.32 2eeeA10 GLN 94 HB3 0.02 0.04 0.13 -0.04 2.02 2.16 2eeeA10 GLN 94 HG2 -0.00 0.01 -0.01 -0.04 2.40 2.36 2eeeA10 GLN 94 HG3 -0.00 -0.05 0.05 -0.04 2.39 2.35 2eeeA10 GLN 94 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.88 2eeeA10 GLN 94 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.62 2eeeA10 LYS 95 H 0.02 0.38 -0.15 -0.55 8.42 8.11 2eeeA10 LYS 95 HA -0.01 -0.00 0.39 -0.75 4.32 3.95 2eeeA10 LYS 95 HB2 0.01 0.11 0.22 -0.04 1.87 2.17 2eeeA10 LYS 95 HB3 0.00 0.09 0.10 -0.04 1.79 1.94 2eeeA10 LYS 95 HG2 0.00 -0.04 0.07 -0.04 1.46 1.45 2eeeA10 LYS 95 HG3 0.01 0.11 0.06 -0.04 1.46 1.60 2eeeA10 LYS 95 HD2 0.00 -0.04 0.01 -0.04 1.69 1.63 2eeeA10 LYS 95 HD3 -0.00 0.05 0.03 -0.04 1.68 1.72 2eeeA10 LYS 95 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 2eeeA10 LYS 95 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.89 2eeeA10 SER 96 H 0.02 0.51 -0.08 -0.55 8.46 8.36 2eeeA10 SER 96 HA 0.02 0.08 0.19 -0.75 4.49 4.03 2eeeA10 SER 96 HB2 0.04 0.09 0.07 -0.04 3.95 4.11 2eeeA10 SER 96 HB3 0.04 -0.17 -0.04 -0.04 3.93 3.71 2eeeA10 LEU 97 H 0.03 0.60 -0.24 -0.55 8.37 8.21 2eeeA10 LEU 97 HA 0.05 -0.04 0.43 -0.75 4.35 4.04 2eeeA10 LEU 97 HB2 0.04 0.24 0.10 -0.04 1.64 1.97 2eeeA10 LEU 97 HB3 0.14 -0.04 -0.01 -0.04 1.64 1.68 2eeeA10 LEU 97 HG 0.06 0.04 -0.13 -0.04 1.64 1.57 2eeeA10 LEU 97 HD13 0.06 -0.02 -0.22 -0.04 0.93 0.71 2eeeA10 LEU 97 HD23 0.12 -0.02 -0.10 -0.04 0.89 0.85 2eeeA10 GLU 98 H -0.02 0.53 -0.11 -0.55 8.60 8.45 2eeeA10 GLU 98 HA -0.13 0.05 0.51 -0.75 4.29 3.96 2eeeA10 GLU 98 HB2 -0.03 0.13 0.19 -0.04 2.09 2.34 2eeeA10 GLU 98 HB3 -0.06 -0.03 0.07 -0.04 1.99 1.94 2eeeA10 GLU 98 HG2 -0.09 0.01 0.02 -0.04 2.34 2.24 2eeeA10 GLU 98 HG3 -0.04 0.01 -0.06 -0.04 2.34 2.21 2eeeA10 ALA 99 H -0.03 0.39 -0.30 -0.55 8.40 7.91 2eeeA10 ALA 99 HA -0.03 0.11 0.68 -0.75 4.34 4.35 2eeeA10 ALA 99 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 2eeeA10 MET 100 H -0.05 0.38 -0.12 -0.55 8.47 8.13 2eeeA10 MET 100 HA -0.14 0.07 0.45 -0.75 4.52 4.15 2eeeA10 MET 100 HB2 -0.04 -0.03 0.03 -0.04 2.15 2.07 2eeeA10 MET 100 HB3 -0.06 0.05 0.18 -0.04 2.03 2.15 2eeeA10 MET 100 HG2 -0.41 0.03 -0.33 -0.04 2.63 1.88 2eeeA10 MET 100 HG3 -0.88 -0.01 -0.06 -0.04 2.56 1.56 2eeeA10 MET 100 HE3 0.12 0.00 -0.07 -0.04 2.10 2.11 2eeeA10 LYS 101 H -0.15 0.47 -0.02 -0.55 8.42 8.16 2eeeA10 LYS 101 HA -0.13 -0.00 0.33 -0.75 4.32 3.76 2eeeA10 LYS 101 HB2 -0.45 -0.03 -0.01 -0.04 1.87 1.34 2eeeA10 LYS 101 HB3 -0.64 0.06 0.09 -0.04 1.79 1.26 2eeeA10 LYS 101 HG2 -0.23 0.02 0.04 -0.04 1.46 1.25 2eeeA10 LYS 101 HG3 -0.23 0.03 -0.13 -0.04 1.46 1.10 2eeeA10 LYS 101 HD2 -0.67 -0.02 -0.09 -0.04 1.69 0.87 2eeeA10 LYS 101 HD3 -0.49 -0.01 -0.08 -0.04 1.68 1.06 2eeeA10 LYS 101 HE2 -0.18 -0.05 0.08 -0.04 2.99 2.81 2eeeA10 LYS 101 HE3 -0.18 -0.04 0.01 -0.04 2.99 2.74 2eeeA10 SER 102 H -0.12 0.25 -0.45 -0.55 8.46 7.60 2eeeA10 SER 102 HA -0.06 -0.00 0.28 -0.75 4.49 3.95 2eeeA10 SER 102 HB2 -0.05 0.21 0.14 -0.04 3.95 4.20 2eeeA10 SER 102 HB3 -0.00 0.13 -0.01 -0.04 3.93 4.01 2eeeA10 HIS 103 H 0.05 0.36 -0.58 -0.55 8.41 7.69 2eeeA10 HIS 103 HA 0.01 0.00 0.39 -0.75 4.63 4.28 2eeeA10 HIS 103 HB2 0.07 0.08 0.12 -0.04 3.26 3.50 2eeeA10 HIS 103 HB3 0.16 0.01 0.10 -0.04 3.20 3.42 2eeeA10 HIS 103 HD2 0.02 0.02 -0.01 -0.04 6.97 6.95 2eeeA10 HIS 103 HE1 -0.41 -0.04 -0.08 -0.04 7.75 7.18 2eeeA10 CYS 104 H 0.04 0.32 0.02 -0.55 8.50 8.34 2eeeA10 CYS 104 HA 0.20 -0.09 0.42 -0.75 4.58 4.35 2eeeA10 CYS 104 HB2 0.03 0.14 0.21 -0.04 2.97 3.32 2eeeA10 CYS 104 HB3 0.11 0.19 0.10 -0.04 2.97 3.33 2eeeA10 LEU 105 H -0.01 0.38 -0.25 -0.55 8.37 7.95 2eeeA10 LEU 105 HA 0.01 -0.01 0.29 -0.75 4.35 3.88 2eeeA10 LEU 105 HB2 -0.03 0.10 0.07 -0.04 1.64 1.73 2eeeA10 LEU 105 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.54 2eeeA10 LEU 105 HG -0.01 -0.08 -0.05 -0.04 1.64 1.47 2eeeA10 LEU 105 HD13 -0.07 0.03 -0.20 -0.04 0.93 0.65 2eeeA10 LEU 105 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.79 2eeeA10 LYS 106 H -0.05 0.52 -0.03 -0.55 8.42 8.31 2eeeA10 LYS 106 HA -0.05 -0.06 0.34 -0.75 4.32 3.79 2eeeA10 LYS 106 HB2 -0.15 0.13 0.26 -0.04 1.87 2.07 2eeeA10 LYS 106 HB3 -0.12 -0.08 -0.00 -0.04 1.79 1.55 2eeeA10 LYS 106 HG2 -0.03 -0.08 0.04 -0.04 1.46 1.35 2eeeA10 LYS 106 HG3 -0.03 0.02 0.10 -0.04 1.46 1.50 2eeeA10 LYS 106 HD2 0.01 -0.07 -0.08 -0.04 1.69 1.51 2eeeA10 LYS 106 HD3 0.02 0.03 -0.41 -0.04 1.68 1.28 2eeeA10 LYS 106 HE2 0.13 -0.04 -0.05 -0.04 2.99 2.99 2eeeA10 LYS 106 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.91 2eeeA10 ASN 107 H -0.15 0.52 -0.29 -0.55 8.53 8.06 2eeeA10 ASN 107 HA -0.08 0.06 0.70 -0.75 4.76 4.69 2eeeA10 ASN 107 HB2 -0.01 -0.03 -0.05 -0.04 2.88 2.75 2eeeA10 ASN 107 HB3 -0.26 -0.06 0.01 -0.04 2.79 2.44 2eeeA10 ASN 107 HD21 -1.04 -0.08 -0.06 -0.04 7.03 5.81 2eeeA10 ASN 107 HD22 -0.74 -0.21 -0.43 -0.04 7.74 6.32 2eeeA10 GLY 108 H 0.03 0.20 0.23 -0.55 8.43 8.33 2eeeA10 GLY 108 HA2 0.04 0.04 0.27 -0.51 4.01 3.85 2eeeA10 GLY 108 HA3 0.04 0.10 0.77 -0.51 4.01 4.41 2eeeA10 VAL 109 H 0.10 0.54 0.20 -0.55 8.24 8.52 2eeeA10 VAL 109 HA 0.12 0.17 0.91 -0.75 4.13 4.58 2eeeA10 VAL 109 HB 0.25 -0.08 0.27 -0.04 2.12 2.52 2eeeA10 VAL 109 HG13 0.22 -0.03 -0.01 -0.04 0.97 1.10 2eeeA10 VAL 109 HG23 0.31 0.00 -0.04 -0.04 0.95 1.18 2eeeA10 THR 110 H 0.08 0.29 0.06 -0.55 8.28 8.16 2eeeA10 THR 110 HA 0.09 0.17 0.83 -0.75 4.39 4.72 2eeeA10 THR 110 HB 0.05 0.02 -0.00 -0.04 4.32 4.36 2eeeA10 THR 110 HG23 0.04 -0.01 0.05 -0.04 1.22 1.27 2eeeA10 ASP 111 H 0.11 0.14 -0.48 -0.55 8.40 7.62 2eeeA10 ASP 111 HA 0.06 0.23 0.72 -0.75 4.63 4.89 2eeeA10 ASP 111 HB2 0.06 -0.06 0.06 -0.04 2.71 2.72 2eeeA10 ASP 111 HB3 0.05 0.14 0.05 -0.04 2.70 2.89 2eeeA10 LEU 112 H 0.06 0.65 0.26 -0.55 8.37 8.79 2eeeA10 LEU 112 HA 0.13 0.16 0.96 -0.75 4.35 4.84 2eeeA10 LEU 112 HB2 0.12 -0.02 -0.18 -0.04 1.64 1.52 2eeeA10 LEU 112 HB3 0.02 -0.04 -0.09 -0.04 1.64 1.50 2eeeA10 LEU 112 HG 0.12 -0.00 -0.22 -0.04 1.64 1.49 2eeeA10 LEU 112 HD13 0.29 0.03 -0.14 -0.04 0.93 1.07 2eeeA10 LEU 112 HD23 0.10 -0.01 -0.14 -0.04 0.89 0.80 2eeeA10 SER 113 H 0.12 0.40 0.13 -0.55 8.46 8.56 2eeeA10 SER 113 HA 0.14 0.17 1.03 -0.75 4.49 5.07 2eeeA10 SER 113 HB2 0.09 -0.06 -0.17 -0.04 3.95 3.77 2eeeA10 SER 113 HB3 0.09 0.04 0.07 -0.04 3.93 4.09 2eeeA10 MET 114 H 0.15 0.60 0.33 -0.55 8.47 9.00 2eeeA10 MET 114 HA 0.20 0.06 0.80 -0.75 4.52 4.82 2eeeA10 MET 114 HB2 0.14 0.14 0.18 -0.04 2.15 2.57 2eeeA10 MET 114 HB3 0.13 -0.04 -0.08 -0.04 2.03 2.00 2eeeA10 MET 114 HG2 0.10 -0.05 -0.05 -0.04 2.63 2.59 2eeeA10 MET 114 HG3 0.15 0.05 -0.03 -0.04 2.56 2.69 2eeeA10 MET 114 HE3 0.04 -0.01 -0.20 -0.04 2.10 1.89 2eeeA10 PRO 115 HA 0.06 0.24 0.52 -0.51 4.44 4.76 2eeeA10 PRO 115 HB2 0.05 -0.06 0.18 -0.04 2.28 2.41 2eeeA10 PRO 115 HB3 0.07 0.09 0.19 -0.04 2.02 2.33 2eeeA10 PRO 115 HG2 0.24 -0.01 -0.05 -0.04 2.03 2.17 2eeeA10 PRO 115 HG3 0.23 -0.01 0.05 -0.04 2.03 2.25 2eeeA10 PRO 115 HD2 0.26 0.20 0.25 -0.04 3.68 4.35 2eeeA10 PRO 115 HD3 0.23 0.14 0.15 -0.04 3.65 4.14 2eeeA10 ARG 116 H -0.08 0.16 0.15 -0.55 8.46 8.14 2eeeA10 ARG 116 HA -0.64 0.08 0.49 -0.75 4.34 3.52 2eeeA10 ARG 116 HB2 -0.17 -0.01 0.18 -0.04 1.90 1.86 2eeeA10 ARG 116 HB3 -0.32 -0.04 -0.08 -0.04 1.80 1.32 2eeeA10 ARG 116 HG2 -0.76 -0.02 -0.03 -0.04 1.67 0.81 2eeeA10 ARG 116 HG3 -0.31 0.06 -0.04 -0.04 1.67 1.34 2eeeA10 ARG 116 HD2 -0.23 0.04 -0.04 -0.04 3.22 2.95 2eeeA10 ARG 116 HD3 -0.17 -0.00 0.01 -0.04 3.22 3.02 2eeeA10 ILE 117 H -0.39 0.24 0.16 -0.55 8.25 7.70 2eeeA10 ILE 117 HA -0.02 0.13 0.87 -0.75 4.18 4.41 2eeeA10 ILE 117 HB -0.18 -0.05 -0.00 -0.04 1.89 1.61 2eeeA10 ILE 117 HG12 0.22 0.06 0.15 -0.04 1.49 1.88 2eeeA10 ILE 117 HG13 0.28 -0.10 0.07 -0.04 1.21 1.42 2eeeA10 ILE 117 HG23 -0.31 0.00 -0.13 -0.04 0.93 0.45 2eeeA10 ILE 117 HD13 0.13 0.01 -0.07 -0.04 0.88 0.90 2eeeA10 GLY 118 H 0.02 0.28 0.05 -0.55 8.43 8.24 2eeeA10 GLY 118 HA2 0.06 0.01 0.23 -0.51 4.01 3.80 2eeeA10 GLY 118 HA3 0.13 0.09 0.87 -0.51 4.01 4.59 2eeeA10 CYS 119 H 0.11 0.06 0.02 -0.55 8.50 8.14 2eeeA10 CYS 119 HA 0.06 0.06 0.32 -0.75 4.58 4.26 2eeeA10 CYS 119 HB2 -0.00 0.06 0.17 -0.04 2.97 3.16 2eeeA10 CYS 119 HB3 -0.01 -0.06 0.00 -0.04 2.97 2.87 2eeeA10 GLY 120 H 0.05 -0.07 -0.50 -0.55 8.43 7.36 2eeeA10 GLY 120 HA2 0.02 0.26 0.94 -0.51 4.01 4.71 2eeeA10 GLY 120 HA3 0.03 -0.05 0.29 -0.51 4.01 3.77 2eeeA10 LEU 121 H 0.02 0.14 0.15 -0.55 8.37 8.13 2eeeA10 LEU 121 HA 0.02 0.12 0.39 -0.75 4.35 4.12 2eeeA10 LEU 121 HB2 0.01 0.05 0.12 -0.04 1.64 1.78 2eeeA10 LEU 121 HB3 0.01 -0.03 0.17 -0.04 1.64 1.75 2eeeA10 LEU 121 HG 0.01 -0.12 -0.07 -0.04 1.64 1.41 2eeeA10 LEU 121 HD13 0.00 -0.00 -0.31 -0.04 0.93 0.58 2eeeA10 LEU 121 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 2eeeA10 ASP 122 H 0.02 -0.14 -0.52 -0.55 8.40 7.21 2eeeA10 ASP 122 HA 0.00 0.08 0.29 -0.75 4.63 4.26 2eeeA10 ASP 122 HB2 -0.01 -0.04 0.08 -0.04 2.71 2.71 2eeeA10 ASP 122 HB3 0.01 0.03 0.05 -0.04 2.70 2.76 2eeeA10 ARG 123 H -0.03 0.11 0.11 -0.55 8.46 8.10 2eeeA10 ARG 123 HA 0.01 0.29 0.76 -0.75 4.34 4.66 2eeeA10 ARG 123 HB2 -0.04 -0.03 0.16 -0.04 1.90 1.94 2eeeA10 ARG 123 HB3 -0.03 -0.02 0.25 -0.04 1.80 1.96 2eeeA10 ARG 123 HG2 -0.00 -0.01 0.06 -0.04 1.67 1.67 2eeeA10 ARG 123 HG3 0.01 0.08 0.05 -0.04 1.67 1.77 2eeeA10 ARG 123 HD2 -0.00 -0.09 -0.10 -0.04 3.22 2.98 2eeeA10 ARG 123 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.17 2eeeA10 LEU 124 H 0.02 0.09 -0.62 -0.55 8.37 7.31 2eeeA10 LEU 124 HA 0.06 0.21 0.84 -0.75 4.35 4.71 2eeeA10 LEU 124 HB2 0.07 -0.04 -0.08 -0.04 1.64 1.54 2eeeA10 LEU 124 HB3 0.17 -0.08 0.04 -0.04 1.64 1.73 2eeeA10 LEU 124 HG -0.08 -0.06 -0.14 -0.04 1.64 1.31 2eeeA10 LEU 124 HD13 -0.01 -0.00 -0.14 -0.04 0.93 0.74 2eeeA10 LEU 124 HD23 -0.58 0.07 -0.23 -0.04 0.89 0.10 2eeeA10 GLN 125 H 0.35 0.17 0.13 -0.55 8.47 8.57 2eeeA10 GLN 125 HA 0.17 0.16 0.76 -0.75 4.36 4.69 2eeeA10 GLN 125 HB2 0.11 -0.06 0.08 -0.04 2.15 2.25 2eeeA10 GLN 125 HB3 0.11 -0.03 0.07 -0.04 2.02 2.13 2eeeA10 GLN 125 HG2 0.11 0.21 -0.04 -0.04 2.40 2.63 2eeeA10 GLN 125 HG3 0.15 -0.00 -0.56 -0.04 2.39 1.94 2eeeA10 GLN 125 HE21 0.07 0.03 -0.00 -0.04 6.97 7.03 2eeeA10 GLN 125 HE22 0.05 0.03 -0.02 -0.04 7.69 7.71 2eeeA10 TRP 126 H 0.32 0.24 0.16 -0.55 7.97 8.13 2eeeA10 TRP 126 HA 0.05 0.09 0.40 -0.75 4.62 4.41 2eeeA10 TRP 126 HB2 0.04 0.01 0.11 -0.04 3.23 3.34 2eeeA10 TRP 126 HB3 0.03 0.04 0.08 -0.04 3.23 3.34 2eeeA10 TRP 126 HD1 0.02 0.03 -0.10 -0.04 7.22 7.14 2eeeA10 TRP 126 HE1 0.35 0.07 -0.07 -0.04 10.20 10.51 2eeeA10 TRP 126 HE3 0.05 0.04 0.10 -0.04 7.59 7.74 2eeeA10 TRP 126 HZ2 0.13 0.07 -0.06 -0.04 7.44 7.54 2eeeA10 TRP 126 HZ3 0.02 0.04 0.01 -0.04 7.13 7.15 2eeeA10 TRP 126 HH2 0.02 0.12 -0.05 -0.04 7.19 7.23 2eeeA10 GLU 127 H 0.12 0.05 -0.38 -0.55 8.60 7.84 2eeeA10 GLU 127 HA -0.18 0.11 0.33 -0.75 4.29 3.80 2eeeA10 GLU 127 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 2eeeA10 GLU 127 HB3 -0.04 0.01 -0.02 -0.04 1.99 1.90 2eeeA10 GLU 127 HG2 -0.02 0.04 -0.02 -0.04 2.34 2.30 2eeeA10 GLU 127 HG3 -0.07 0.03 -0.03 -0.04 2.34 2.23 2eeeA10 ASN 128 H -0.07 0.23 -0.19 -0.55 8.53 7.95 2eeeA10 ASN 128 HA -0.23 0.13 0.52 -0.75 4.76 4.43 2eeeA10 ASN 128 HB2 -0.22 0.01 0.24 -0.04 2.88 2.87 2eeeA10 ASN 128 HB3 -0.72 -0.01 0.02 -0.04 2.79 2.04 2eeeA10 ASN 128 HD21 -0.07 -0.12 0.03 -0.04 7.03 6.83 2eeeA10 ASN 128 HD22 -0.09 0.08 -0.01 -0.04 7.74 7.67 2eeeA10 VAL 129 H -0.05 0.34 0.05 -0.55 8.24 8.04 2eeeA10 VAL 129 HA -0.05 0.01 0.35 -0.75 4.13 3.69 2eeeA10 VAL 129 HB 0.01 0.01 0.13 -0.04 2.12 2.23 2eeeA10 VAL 129 HG13 0.13 0.01 -0.13 -0.04 0.97 0.94 2eeeA10 VAL 129 HG23 0.23 -0.02 -0.01 -0.04 0.95 1.10 2eeeA10 SER 130 H -0.81 0.63 -0.07 -0.55 8.46 7.66 2eeeA10 SER 130 HA -0.81 0.00 0.31 -0.75 4.49 3.23 2eeeA10 SER 130 HB2 -0.65 -0.02 0.00 -0.04 3.95 3.23 2eeeA10 SER 130 HB3 -2.12 -0.00 0.08 -0.04 3.93 1.85 2eeeA10 ALA 131 H -0.31 0.32 -0.46 -0.55 8.40 7.41 2eeeA10 ALA 131 HA -0.14 0.03 0.46 -0.75 4.34 3.93 2eeeA10 ALA 131 HB3 -0.14 0.05 0.16 -0.04 1.41 1.44 2eeeA10 MET 132 H -0.15 0.53 0.03 -0.55 8.47 8.34 2eeeA10 MET 132 HA -0.05 -0.01 0.39 -0.75 4.52 4.10 2eeeA10 MET 132 HB2 -0.05 0.17 0.20 -0.04 2.15 2.43 2eeeA10 MET 132 HB3 0.00 -0.02 -0.03 -0.04 2.03 1.94 2eeeA10 MET 132 HG2 0.01 -0.07 0.03 -0.04 2.63 2.56 2eeeA10 MET 132 HG3 -0.04 0.00 0.07 -0.04 2.56 2.55 2eeeA10 MET 132 HE3 -0.09 -0.03 -0.06 -0.04 2.10 1.88 2eeeA10 ILE 133 H -0.09 0.46 -0.43 -0.55 8.25 7.63 2eeeA10 ILE 133 HA 0.17 0.02 0.40 -0.75 4.18 4.02 2eeeA10 ILE 133 HB -0.13 0.20 0.05 -0.04 1.89 1.97 2eeeA10 ILE 133 HG12 0.03 -0.04 -0.08 -0.04 1.49 1.36 2eeeA10 ILE 133 HG13 -0.06 0.09 -0.05 -0.04 1.21 1.15 2eeeA10 ILE 133 HG23 -0.24 -0.01 -0.08 -0.04 0.93 0.56 2eeeA10 ILE 133 HD13 -0.05 -0.03 -0.14 -0.04 0.88 0.62 2eeeA10 GLU 134 H -0.06 0.42 -0.20 -0.55 8.60 8.21 2eeeA10 GLU 134 HA 0.01 0.06 0.50 -0.75 4.29 4.10 2eeeA10 GLU 134 HB2 -0.05 0.08 0.21 -0.04 2.09 2.29 2eeeA10 GLU 134 HB3 -0.03 -0.02 0.07 -0.04 1.99 1.97 2eeeA10 GLU 134 HG2 -0.09 -0.08 0.01 -0.04 2.34 2.14 2eeeA10 GLU 134 HG3 -0.12 0.19 0.13 -0.04 2.34 2.51 2eeeA10 GLU 135 H -0.01 0.54 0.03 -0.55 8.60 8.61 2eeeA10 GLU 135 HA -0.00 0.09 0.47 -0.75 4.29 4.09 2eeeA10 GLU 135 HB2 -0.02 -0.00 0.04 -0.04 2.09 2.07 2eeeA10 GLU 135 HB3 -0.03 -0.01 0.08 -0.04 1.99 1.99 2eeeA10 GLU 135 HG2 -0.02 0.07 0.21 -0.04 2.34 2.57 2eeeA10 GLU 135 HG3 -0.01 0.08 -0.13 -0.04 2.34 2.24 2eeeA10 VAL 136 H 0.04 0.52 -0.12 -0.55 8.24 8.14 2eeeA10 VAL 136 HA -0.05 0.05 0.41 -0.75 4.13 3.78 2eeeA10 VAL 136 HB 0.15 0.01 0.08 -0.04 2.12 2.32 2eeeA10 VAL 136 HG13 -0.22 -0.01 -0.20 -0.04 0.97 0.50 2eeeA10 VAL 136 HG23 0.01 -0.07 0.02 -0.04 0.95 0.87 2eeeA10 PHE 137 H 0.27 0.38 -0.31 -0.55 8.34 8.13 2eeeA10 PHE 137 HA -0.02 0.10 0.55 -0.75 4.62 4.49 2eeeA10 PHE 137 HB2 -0.03 0.28 0.13 -0.04 3.15 3.49 2eeeA10 PHE 137 HB3 -0.02 -0.02 0.08 -0.04 3.06 3.06 2eeeA10 PHE 137 HD2 -0.02 0.05 0.03 -0.04 7.28 7.30 2eeeA10 PHE 137 HE2 -0.02 -0.05 -0.06 -0.04 7.38 7.21 2eeeA10 PHE 137 HZ -0.05 -0.05 -0.06 -0.04 7.32 7.11 2eeeA10 GLU 138 H 0.06 0.06 -0.77 -0.55 8.60 7.41 2eeeA10 GLU 138 HA 0.04 -0.04 0.40 -0.75 4.29 3.93 2eeeA10 GLU 138 HB2 0.00 -0.13 0.12 -0.04 2.09 2.04 2eeeA10 GLU 138 HB3 0.01 0.02 0.34 -0.04 1.99 2.32 2eeeA10 GLU 138 HG2 -0.01 0.03 -0.02 -0.04 2.34 2.30 2eeeA10 GLU 138 HG3 -0.00 -0.04 -0.35 -0.04 2.34 1.91 2eeeA10 ALA 139 H -0.01 0.16 -0.68 -0.55 8.40 7.32 2eeeA10 ALA 139 HA 0.00 0.19 0.91 -0.75 4.34 4.69 2eeeA10 ALA 139 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.41 2eeeA10 THR 140 H 0.04 0.45 -0.04 -0.55 8.28 8.19 2eeeA10 THR 140 HA -0.00 0.12 0.65 -0.75 4.39 4.40 2eeeA10 THR 140 HB 0.02 -0.15 0.12 -0.04 4.32 4.27 2eeeA10 THR 140 HG23 -0.18 0.05 -0.12 -0.04 1.22 0.93 2eeeA10 ASP 141 H 0.04 0.16 0.06 -0.55 8.40 8.11 2eeeA10 ASP 141 HA 0.05 0.25 0.86 -0.75 4.63 5.03 2eeeA10 ASP 141 HB2 0.03 -0.01 0.07 -0.04 2.71 2.77 2eeeA10 ASP 141 HB3 0.03 0.01 0.20 -0.04 2.70 2.90 2eeeA10 ILE 142 H 0.16 0.16 -0.30 -0.55 8.25 7.72 2eeeA10 ILE 142 HA 0.10 0.17 0.92 -0.75 4.18 4.61 2eeeA10 ILE 142 HB 0.46 -0.02 0.02 -0.04 1.89 2.31 2eeeA10 ILE 142 HG12 0.13 0.26 -0.04 -0.04 1.49 1.79 2eeeA10 ILE 142 HG13 0.12 -0.19 -0.25 -0.04 1.21 0.85 2eeeA10 ILE 142 HG23 0.14 -0.02 -0.23 -0.04 0.93 0.78 2eeeA10 ILE 142 HD13 0.13 -0.01 -0.03 -0.04 0.88 0.94 2eeeA10 LYS 143 H 0.05 0.27 -0.00 -0.55 8.42 8.18 2eeeA10 LYS 143 HA -0.02 0.15 0.78 -0.75 4.32 4.47 2eeeA10 LYS 143 HB2 0.02 0.01 0.16 -0.04 1.87 2.02 2eeeA10 LYS 143 HB3 -0.00 0.07 0.02 -0.04 1.79 1.84 2eeeA10 LYS 143 HG2 0.03 -0.02 -0.12 -0.04 1.46 1.31 2eeeA10 LYS 143 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 2eeeA10 LYS 143 HD2 0.00 0.04 -0.07 -0.04 1.69 1.62 2eeeA10 LYS 143 HD3 0.02 -0.00 -0.11 -0.04 1.68 1.54 2eeeA10 LYS 143 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 2eeeA10 LYS 143 HE3 -0.01 0.06 0.00 -0.04 2.99 3.00 2eeeA10 ILE 144 H -0.11 0.25 0.13 -0.55 8.25 7.97 2eeeA10 ILE 144 HA -0.04 0.27 0.93 -0.75 4.18 4.59 2eeeA10 ILE 144 HB -0.22 -0.03 -0.03 -0.04 1.89 1.58 2eeeA10 ILE 144 HG12 -0.24 -0.03 -0.19 -0.04 1.49 0.99 2eeeA10 ILE 144 HG13 -0.33 -0.02 -0.46 -0.04 1.21 0.37 2eeeA10 ILE 144 HG23 -0.06 -0.03 -0.23 -0.04 0.93 0.57 2eeeA10 ILE 144 HD13 -1.11 0.00 -0.12 -0.04 0.88 -0.39 2eeeA10 THR 145 H 0.05 0.45 0.31 -0.55 8.28 8.54 2eeeA10 THR 145 HA -0.07 0.13 1.10 -0.75 4.39 4.80 2eeeA10 THR 145 HB 0.28 -0.03 0.12 -0.04 4.32 4.64 2eeeA10 THR 145 HG23 -0.26 -0.00 -0.14 -0.04 1.22 0.77 2eeeA10 VAL 146 H -0.12 0.70 0.28 -0.55 8.24 8.55 2eeeA10 VAL 146 HA 0.11 0.34 1.01 -0.75 4.13 4.84 2eeeA10 VAL 146 HB 0.01 -0.08 0.10 -0.04 2.12 2.11 2eeeA10 VAL 146 HG13 0.05 -0.03 -0.14 -0.04 0.97 0.80 2eeeA10 VAL 146 HG23 0.14 0.01 -0.12 -0.04 0.95 0.94 2eeeA10 TYR 147 H 0.28 0.16 0.04 -0.55 8.29 8.21 2eeeA10 TYR 147 HA 0.01 0.36 0.88 -0.75 4.56 5.05 2eeeA10 TYR 147 HB2 -0.05 -0.12 0.03 -0.04 3.06 2.88 2eeeA10 TYR 147 HB3 -0.06 0.15 -0.18 -0.04 2.98 2.85 2eeeA10 TYR 147 HD2 -0.01 0.01 -0.26 -0.04 7.15 6.85 2eeeA10 TYR 147 HE2 -0.00 -0.00 -0.15 -0.04 6.85 6.66 2eeeA10 THR 148 H 0.05 0.63 0.42 -0.55 8.28 8.83 2eeeA10 THR 148 HA 0.00 0.02 0.73 -0.75 4.39 4.39 2eeeA10 THR 148 HB -0.04 -0.02 -0.03 -0.04 4.32 4.20 2eeeA10 THR 148 HG23 -0.02 0.06 -0.05 -0.04 1.22 1.17 2eeeA10 LEU 149 H -0.02 0.18 0.09 -0.55 8.37 8.08 2eeeA10 LEU 149 HA -0.01 0.22 0.74 -0.75 4.35 4.55 2eeeA10 LEU 149 HB2 -0.01 0.03 0.04 -0.04 1.64 1.65 2eeeA10 LEU 149 HB3 -0.02 0.20 -0.19 -0.04 1.64 1.60 2eeeA10 LEU 149 HG -0.02 0.01 0.05 -0.04 1.64 1.64 2eeeA10 LEU 149 HD13 -0.03 0.00 -0.04 -0.04 0.93 0.81 2eeeA10 LEU 149 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.80