============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 4 0.840 -8.510 -6.935 7.488 -99.200 -91.000 TYR 7 0.840 -6.467 -14.466 -3.107 -99.200 -91.000 TYR 12 0.840 1.859 -6.893 -8.941 -99.200 -91.000 TYR 29 0.840 -14.433 2.500 -3.219 -99.200 -91.000 PHE 43 1.000 1.471 -8.003 2.659 -99.200 -91.000 TYR 57 0.840 -2.629 11.659 5.696 -99.200 -91.000 PHE 60 1.000 -2.581 13.541 -6.075 -99.200 -91.000 PHE 73 1.000 4.234 2.477 -6.728 -99.200 -91.000 PHE 79 1.000 6.438 14.895 -4.259 -99.200 -91.000 PHE 86 1.000 0.599 6.280 -5.799 -99.200 -91.000 HIS 87 0.900 -5.746 9.227 -10.533 -99.200 -91.000 TYR 90 0.840 -5.273 -3.255 -13.886 -99.200 -91.000 TRP 93 1.040 -17.095 5.239 -21.127 -99.200 -91.000 TRP6 93 1.020 -17.124 3.209 -22.306 -99.200 -91.000 TYR 96 0.840 -15.520 10.319 -10.530 -99.200 -91.000 TYR 98 0.840 -11.162 8.875 -1.724 -99.200 -91.000 PHE 105 1.000 3.357 -4.450 4.540 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xneA4 MET 1 HA 0.03 0.03 0.16 -0.75 4.52 3.99 1xneA4 MET 1 HB2 0.02 -0.01 0.13 -0.04 2.15 2.25 1xneA4 MET 1 HB3 0.01 -0.11 0.14 -0.04 2.03 2.03 1xneA4 MET 1 HG2 0.02 -0.11 -0.14 -0.04 2.63 2.35 1xneA4 MET 1 HG3 0.03 0.13 0.01 -0.04 2.56 2.69 1xneA4 MET 1 HE3 0.01 -0.03 -0.07 -0.04 2.10 1.97 1xneA4 LYS 2 H 0.07 0.03 0.10 -0.55 8.42 8.06 1xneA4 LYS 2 HA 0.00 0.14 0.60 -0.75 4.32 4.31 1xneA4 LYS 2 HB2 0.07 0.04 0.07 -0.04 1.87 2.00 1xneA4 LYS 2 HB3 0.25 -0.06 0.01 -0.04 1.79 1.94 1xneA4 LYS 2 HG2 -0.25 0.02 0.03 -0.04 1.46 1.22 1xneA4 LYS 2 HG3 -0.08 0.04 0.09 -0.04 1.46 1.47 1xneA4 LYS 2 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.64 1xneA4 LYS 2 HD3 -0.32 -0.01 -0.04 -0.04 1.68 1.27 1xneA4 LYS 2 HE2 -0.11 -0.02 -0.01 -0.04 2.99 2.82 1xneA4 LYS 2 HE3 -0.10 0.01 0.01 -0.04 2.99 2.88 1xneA4 VAL 3 H -0.07 0.19 0.17 -0.55 8.24 7.97 1xneA4 VAL 3 HA 0.06 0.34 1.00 -0.75 4.13 4.77 1xneA4 VAL 3 HB -0.04 -0.03 0.09 -0.04 2.12 2.10 1xneA4 VAL 3 HG13 -0.03 -0.02 -0.27 -0.04 0.97 0.60 1xneA4 VAL 3 HG23 -0.00 0.05 -0.29 -0.04 0.95 0.67 1xneA4 TYR 4 H 0.17 0.70 0.37 -0.55 8.29 8.98 1xneA4 TYR 4 HA -0.05 0.18 0.98 -0.75 4.56 4.91 1xneA4 TYR 4 HB2 -0.12 0.04 0.24 -0.04 3.06 3.18 1xneA4 TYR 4 HB3 -0.08 -0.01 -0.04 -0.04 2.98 2.80 1xneA4 TYR 4 HD2 -0.04 0.08 -0.11 -0.04 7.15 7.04 1xneA4 TYR 4 HE2 -0.01 0.05 0.00 -0.04 6.85 6.85 1xneA4 ARG 5 H -0.02 0.24 0.12 -0.55 8.46 8.24 1xneA4 ARG 5 HA -0.08 0.22 0.91 -0.75 4.34 4.64 1xneA4 ARG 5 HB2 0.03 0.00 0.19 -0.04 1.90 2.08 1xneA4 ARG 5 HB3 -0.07 0.01 -0.02 -0.04 1.80 1.68 1xneA4 ARG 5 HG2 -0.06 -0.01 -0.11 -0.04 1.67 1.45 1xneA4 ARG 5 HG3 -0.04 0.01 -0.09 -0.04 1.67 1.50 1xneA4 ARG 5 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 1xneA4 ARG 5 HD3 -0.03 0.03 -0.05 -0.04 3.22 3.12 1xneA4 LEU 6 H -0.12 0.50 0.18 -0.55 8.37 8.38 1xneA4 LEU 6 HA 0.10 0.14 0.79 -0.75 4.35 4.63 1xneA4 LEU 6 HB2 -0.05 -0.05 0.00 -0.04 1.64 1.50 1xneA4 LEU 6 HB3 0.06 0.05 -0.07 -0.04 1.64 1.64 1xneA4 LEU 6 HG -0.23 0.05 -0.17 -0.04 1.64 1.26 1xneA4 LEU 6 HD13 -0.09 0.01 -0.13 -0.04 0.93 0.68 1xneA4 LEU 6 HD23 0.06 -0.02 -0.40 -0.04 0.89 0.49 1xneA4 TYR 7 H 0.31 0.22 0.14 -0.55 8.29 8.40 1xneA4 TYR 7 HA 0.05 0.01 0.62 -0.75 4.56 4.49 1xneA4 TYR 7 HB2 0.03 0.01 0.20 -0.04 3.06 3.25 1xneA4 TYR 7 HB3 0.04 0.02 -0.00 -0.04 2.98 3.00 1xneA4 TYR 7 HD2 0.02 0.04 -0.02 -0.04 7.15 7.14 1xneA4 TYR 7 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 1xneA4 LEU 8 H 0.07 0.17 0.29 -0.55 8.37 8.35 1xneA4 LEU 8 HA 0.22 0.22 0.89 -0.75 4.35 4.93 1xneA4 LEU 8 HB2 0.14 -0.01 -0.02 -0.04 1.64 1.71 1xneA4 LEU 8 HB3 0.18 -0.05 0.04 -0.04 1.64 1.77 1xneA4 LEU 8 HG 0.20 0.04 -0.06 -0.04 1.64 1.78 1xneA4 LEU 8 HD13 0.18 0.08 -0.65 -0.04 0.93 0.51 1xneA4 LEU 8 HD23 0.16 0.01 -0.14 -0.04 0.89 0.88 1xneA4 LYS 9 H 0.17 0.11 0.17 -0.55 8.42 8.32 1xneA4 LYS 9 HA -0.06 0.29 0.83 -0.75 4.32 4.63 1xneA4 LYS 9 HB2 -0.85 0.04 0.15 -0.04 1.87 1.17 1xneA4 LYS 9 HB3 -0.50 -0.14 0.12 -0.04 1.79 1.22 1xneA4 LYS 9 HG2 -0.01 0.08 -0.10 -0.04 1.46 1.39 1xneA4 LYS 9 HG3 -0.07 0.07 0.01 -0.04 1.46 1.44 1xneA4 LYS 9 HD2 -0.05 0.07 0.04 -0.04 1.69 1.70 1xneA4 LYS 9 HD3 -0.14 -0.14 0.11 -0.04 1.68 1.48 1xneA4 LYS 9 HE2 -0.03 -0.02 0.11 -0.04 2.99 3.02 1xneA4 LYS 9 HE3 0.02 0.06 0.00 -0.04 2.99 3.03 1xneA4 ASP 10 H -0.11 0.24 0.18 -0.55 8.40 8.17 1xneA4 ASP 10 HA -0.05 0.13 0.34 -0.75 4.63 4.29 1xneA4 ASP 10 HB2 -0.06 0.02 0.17 -0.04 2.71 2.81 1xneA4 ASP 10 HB3 -0.06 0.04 -0.03 -0.04 2.70 2.61 1xneA4 GLU 11 H -0.26 0.04 -0.20 -0.55 8.60 7.64 1xneA4 GLU 11 HA -0.05 0.14 0.38 -0.75 4.29 4.00 1xneA4 GLU 11 HB2 -0.58 -0.09 0.08 -0.04 2.09 1.46 1xneA4 GLU 11 HB3 -0.02 0.09 -0.01 -0.04 1.99 2.02 1xneA4 GLU 11 HG2 -0.10 -0.06 0.03 -0.04 2.34 2.17 1xneA4 GLU 11 HG3 -0.15 0.02 0.04 -0.04 2.34 2.21 1xneA4 TYR 12 H -0.51 -0.01 -0.16 -0.55 8.29 7.05 1xneA4 TYR 12 HA 0.02 0.15 0.51 -0.75 4.56 4.48 1xneA4 TYR 12 HB2 0.02 -0.03 0.10 -0.04 3.06 3.11 1xneA4 TYR 12 HB3 0.02 0.10 0.05 -0.04 2.98 3.11 1xneA4 TYR 12 HD2 0.05 -0.02 -0.02 -0.04 7.15 7.12 1xneA4 TYR 12 HE2 0.07 0.06 0.01 -0.04 6.85 6.94 1xneA4 LEU 13 H 0.03 0.96 0.02 -0.55 8.37 8.84 1xneA4 LEU 13 HA -0.03 0.01 0.31 -0.75 4.35 3.88 1xneA4 LEU 13 HB2 0.02 -0.07 -0.13 -0.04 1.64 1.42 1xneA4 LEU 13 HB3 -0.02 0.00 -0.02 -0.04 1.64 1.56 1xneA4 LEU 13 HG -0.02 0.02 -0.36 -0.04 1.64 1.25 1xneA4 LEU 13 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 1xneA4 LEU 13 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.72 1xneA4 GLU 14 H -0.00 0.62 -0.35 -0.55 8.60 8.31 1xneA4 GLU 14 HA -0.01 -0.01 0.33 -0.75 4.29 3.85 1xneA4 GLU 14 HB2 0.00 0.27 0.21 -0.04 2.09 2.53 1xneA4 GLU 14 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.94 1xneA4 GLU 14 HG2 -0.00 -0.04 0.07 -0.04 2.34 2.32 1xneA4 GLU 14 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.32 1xneA4 MET 15 H 0.03 0.35 -0.30 -0.55 8.47 8.00 1xneA4 MET 15 HA 0.01 0.01 0.42 -0.75 4.52 4.21 1xneA4 MET 15 HB2 0.03 0.19 0.16 -0.04 2.15 2.48 1xneA4 MET 15 HB3 0.02 -0.03 0.05 -0.04 2.03 2.02 1xneA4 MET 15 HG2 0.05 -0.04 0.07 -0.04 2.63 2.68 1xneA4 MET 15 HG3 0.06 0.02 0.14 -0.04 2.56 2.74 1xneA4 MET 15 HE3 0.12 -0.02 0.02 -0.04 2.10 2.18 1xneA4 VAL 16 H -0.05 0.35 -0.14 -0.55 8.24 7.85 1xneA4 VAL 16 HA -0.05 0.05 0.40 -0.75 4.13 3.78 1xneA4 VAL 16 HB -0.21 0.11 0.13 -0.04 2.12 2.11 1xneA4 VAL 16 HG13 -0.61 0.00 -0.09 -0.04 0.97 0.23 1xneA4 VAL 16 HG23 -0.36 -0.01 -0.06 -0.04 0.95 0.48 1xneA4 LYS 17 H -0.03 0.50 -0.19 -0.55 8.42 8.14 1xneA4 LYS 17 HA -0.00 0.05 0.47 -0.75 4.32 4.08 1xneA4 LYS 17 HB2 -0.01 0.02 0.10 -0.04 1.87 1.94 1xneA4 LYS 17 HB3 -0.00 -0.01 -0.02 -0.04 1.79 1.72 1xneA4 LYS 17 HG2 -0.00 -0.00 -0.02 -0.04 1.46 1.40 1xneA4 LYS 17 HG3 -0.00 -0.06 -0.05 -0.04 1.46 1.31 1xneA4 LYS 17 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1xneA4 LYS 17 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1xneA4 LYS 17 HE2 0.01 0.01 -0.01 -0.04 2.99 2.97 1xneA4 LYS 17 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 1xneA4 SER 18 H -0.01 0.57 -0.02 -0.55 8.46 8.45 1xneA4 SER 18 HA 0.00 0.00 0.39 -0.75 4.49 4.13 1xneA4 SER 18 HB2 0.00 -0.05 0.13 -0.04 3.95 3.99 1xneA4 SER 18 HB3 0.00 0.04 0.14 -0.04 3.93 4.07 1xneA4 GLY 19 H -0.00 0.25 -0.71 -0.55 8.43 7.42 1xneA4 GLY 19 HA2 0.01 0.11 0.27 -0.51 4.01 3.89 1xneA4 GLY 19 HA3 -0.00 0.11 0.62 -0.51 4.01 4.23 1xneA4 LYS 20 H -0.01 0.05 -0.36 -0.55 8.42 7.55 1xneA4 LYS 20 HA -0.02 0.03 0.32 -0.75 4.32 3.89 1xneA4 LYS 20 HB2 -0.00 -0.05 0.10 -0.04 1.87 1.88 1xneA4 LYS 20 HB3 -0.01 0.05 -0.01 -0.04 1.79 1.78 1xneA4 LYS 20 HG2 -0.01 0.03 -0.07 -0.04 1.46 1.37 1xneA4 LYS 20 HG3 -0.00 -0.03 -0.01 -0.04 1.46 1.39 1xneA4 LYS 20 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 1xneA4 LYS 20 HD3 -0.00 0.03 -0.00 -0.04 1.68 1.66 1xneA4 LYS 20 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1xneA4 LYS 20 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1xneA4 LYS 21 H -0.01 0.19 -0.26 -0.55 8.42 7.79 1xneA4 LYS 21 HA -0.04 0.22 0.38 -0.75 4.32 4.13 1xneA4 LYS 21 HB2 -0.01 -0.12 -0.37 -0.04 1.87 1.32 1xneA4 LYS 21 HB3 0.05 -0.03 -0.11 -0.04 1.79 1.66 1xneA4 LYS 21 HG2 -0.01 -0.11 -0.11 -0.04 1.46 1.19 1xneA4 LYS 21 HG3 0.05 0.01 -0.12 -0.04 1.46 1.36 1xneA4 LYS 21 HD2 -0.06 0.33 0.01 -0.04 1.69 1.92 1xneA4 LYS 21 HD3 -0.01 -0.13 -0.05 -0.04 1.68 1.44 1xneA4 LYS 21 HE2 -0.02 -0.13 0.01 -0.04 2.99 2.81 1xneA4 LYS 21 HE3 -0.08 -0.03 0.02 -0.04 2.99 2.85 1xneA4 ARG 22 H -0.15 0.05 0.12 -0.55 8.46 7.93 1xneA4 ARG 22 HA -0.90 0.21 0.83 -0.75 4.34 3.72 1xneA4 ARG 22 HB2 -0.19 0.21 -0.17 -0.04 1.90 1.72 1xneA4 ARG 22 HB3 -0.21 -0.13 0.03 -0.04 1.80 1.46 1xneA4 ARG 22 HG2 -0.18 -0.09 0.00 -0.04 1.67 1.36 1xneA4 ARG 22 HG3 -0.40 -0.01 0.13 -0.04 1.67 1.35 1xneA4 ARG 22 HD2 -0.25 0.02 0.24 -0.04 3.22 3.19 1xneA4 ARG 22 HD3 -0.18 0.25 0.05 -0.04 3.22 3.29 1xneA4 ILE 23 H -0.15 0.12 0.06 -0.55 8.25 7.73 1xneA4 ILE 23 HA -0.08 0.44 1.15 -0.75 4.18 4.93 1xneA4 ILE 23 HB -0.06 -0.06 0.06 -0.04 1.89 1.79 1xneA4 ILE 23 HG12 -0.07 0.03 -0.11 -0.04 1.49 1.30 1xneA4 ILE 23 HG13 -0.15 -0.09 -0.38 -0.04 1.21 0.55 1xneA4 ILE 23 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.74 1xneA4 ILE 23 HD13 -0.05 0.00 -0.02 -0.04 0.88 0.76 1xneA4 GLU 24 H 0.12 0.37 0.19 -0.55 8.60 8.73 1xneA4 GLU 24 HA -0.00 0.24 1.04 -0.75 4.29 4.81 1xneA4 GLU 24 HB2 0.09 0.01 -0.10 -0.04 2.09 2.05 1xneA4 GLU 24 HB3 0.20 0.03 -0.14 -0.04 1.99 2.04 1xneA4 GLU 24 HG2 0.36 0.07 0.04 -0.04 2.34 2.77 1xneA4 GLU 24 HG3 0.14 -0.06 0.08 -0.04 2.34 2.46 1xneA4 VAL 25 H -0.02 0.21 0.10 -0.55 8.24 7.98 1xneA4 VAL 25 HA -0.01 0.35 0.86 -0.75 4.13 4.58 1xneA4 VAL 25 HB -0.15 0.03 0.07 -0.04 2.12 2.03 1xneA4 VAL 25 HG13 -0.03 0.00 -0.05 -0.04 0.97 0.85 1xneA4 VAL 25 HG23 -0.03 0.00 0.10 -0.04 0.95 0.98 1xneA4 ARG 26 H -0.00 0.19 0.22 -0.55 8.46 8.32 1xneA4 ARG 26 HA -0.01 0.27 0.76 -0.75 4.34 4.60 1xneA4 ARG 26 HB2 0.01 0.11 0.02 -0.04 1.90 2.00 1xneA4 ARG 26 HB3 -0.01 -0.21 0.04 -0.04 1.80 1.58 1xneA4 ARG 26 HG2 0.00 0.01 -0.02 -0.04 1.67 1.62 1xneA4 ARG 26 HG3 -0.02 -0.00 0.07 -0.04 1.67 1.68 1xneA4 ARG 26 HD2 0.03 0.04 -0.20 -0.04 3.22 3.05 1xneA4 ARG 26 HD3 0.03 -0.02 -0.09 -0.04 3.22 3.10 1xneA4 VAL 27 H -0.06 0.20 0.02 -0.55 8.24 7.85 1xneA4 VAL 27 HA -0.18 0.13 0.79 -0.75 4.13 4.12 1xneA4 VAL 27 HB -0.25 0.02 -0.01 -0.04 2.12 1.84 1xneA4 VAL 27 HG13 -0.44 -0.00 0.07 -0.04 0.97 0.55 1xneA4 VAL 27 HG23 -0.12 0.05 -0.12 -0.04 0.95 0.71 1xneA4 ALA 28 H -0.02 0.05 -0.45 -0.55 8.40 7.44 1xneA4 ALA 28 HA 0.04 0.02 0.28 -0.75 4.34 3.92 1xneA4 ALA 28 HB3 0.09 0.06 -0.01 -0.04 1.41 1.50 1xneA4 TYR 29 H 0.23 0.07 0.27 -0.55 8.29 8.31 1xneA4 TYR 29 HA 0.02 0.03 0.39 -0.75 4.56 4.25 1xneA4 TYR 29 HB2 -0.03 0.01 -0.79 -0.04 3.06 2.21 1xneA4 TYR 29 HB3 -0.00 0.04 -0.09 -0.04 2.98 2.88 1xneA4 TYR 29 HD2 -0.03 0.01 0.07 -0.04 7.15 7.16 1xneA4 TYR 29 HE2 0.01 -0.03 0.05 -0.04 6.85 6.84 1xneA4 PRO 30 HA 0.04 -0.00 0.53 -0.51 4.44 4.49 1xneA4 PRO 30 HB2 0.00 0.06 0.17 -0.04 2.28 2.47 1xneA4 PRO 30 HB3 -0.02 0.03 0.10 -0.04 2.02 2.08 1xneA4 PRO 30 HG2 -0.06 0.06 0.14 -0.04 2.03 2.13 1xneA4 PRO 30 HG3 -0.14 0.04 0.11 -0.04 2.03 2.00 1xneA4 PRO 30 HD2 -0.13 0.14 0.16 -0.04 3.68 3.81 1xneA4 PRO 30 HD3 -0.39 0.08 0.21 -0.04 3.65 3.50 1xneA4 GLN 31 H 0.08 0.03 0.22 -0.55 8.47 8.25 1xneA4 GLN 31 HA 0.08 0.17 0.63 -0.75 4.36 4.48 1xneA4 GLN 31 HB2 0.08 -0.02 -0.05 -0.04 2.15 2.12 1xneA4 GLN 31 HB3 0.08 0.08 0.02 -0.04 2.02 2.16 1xneA4 GLN 31 HG2 0.15 -0.04 -0.70 -0.04 2.40 1.78 1xneA4 GLN 31 HG3 0.10 0.19 -0.12 -0.04 2.39 2.53 1xneA4 GLN 31 HE21 0.11 -0.00 -0.18 -0.04 6.97 6.85 1xneA4 GLN 31 HE22 -0.01 -0.06 -0.13 -0.04 7.69 7.44 1xneA4 LEU 32 H 0.06 0.30 0.18 -0.55 8.37 8.36 1xneA4 LEU 32 HA 0.10 0.18 0.76 -0.75 4.35 4.64 1xneA4 LEU 32 HB2 -0.25 0.01 0.11 -0.04 1.64 1.47 1xneA4 LEU 32 HB3 0.08 0.06 -0.21 -0.04 1.64 1.54 1xneA4 LEU 32 HG -0.02 0.03 -0.18 -0.04 1.64 1.43 1xneA4 LEU 32 HD13 -0.09 0.00 -0.07 -0.04 0.93 0.74 1xneA4 LEU 32 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.78 1xneA4 LYS 33 H 0.05 0.08 0.16 -0.55 8.42 8.15 1xneA4 LYS 33 HA 0.00 0.11 0.46 -0.75 4.32 4.14 1xneA4 LYS 33 HB2 0.04 -0.03 0.03 -0.04 1.87 1.88 1xneA4 LYS 33 HB3 0.06 0.22 -0.08 -0.04 1.79 1.95 1xneA4 LYS 33 HG2 0.05 -0.03 -0.25 -0.04 1.46 1.19 1xneA4 LYS 33 HG3 0.04 -0.19 -0.04 -0.04 1.46 1.24 1xneA4 LYS 33 HD2 0.02 0.02 -0.56 -0.04 1.69 1.13 1xneA4 LYS 33 HD3 0.02 0.03 -0.33 -0.04 1.68 1.36 1xneA4 LYS 33 HE2 0.04 -0.03 -0.10 -0.04 2.99 2.86 1xneA4 LYS 33 HE3 0.02 -0.02 -0.14 -0.04 2.99 2.81 1xneA4 ASP 34 H 0.04 -0.05 -0.27 -0.55 8.40 7.57 1xneA4 ASP 34 HA 0.02 0.12 0.39 -0.75 4.63 4.40 1xneA4 ASP 34 HB2 0.07 -0.09 -0.02 -0.04 2.71 2.63 1xneA4 ASP 34 HB3 0.11 0.03 -0.18 -0.04 2.70 2.62 1xneA4 ILE 35 H -0.11 -0.05 -0.58 -0.55 8.25 6.96 1xneA4 ILE 35 HA -0.19 -0.04 0.24 -0.75 4.18 3.44 1xneA4 ILE 35 HB -0.62 -0.05 0.10 -0.04 1.89 1.29 1xneA4 ILE 35 HG12 -0.30 0.00 -0.09 -0.04 1.49 1.06 1xneA4 ILE 35 HG13 -0.48 -0.05 0.06 -0.04 1.21 0.69 1xneA4 ILE 35 HG23 -0.16 -0.02 -0.16 -0.04 0.93 0.55 1xneA4 ILE 35 HD13 -1.31 -0.01 -0.05 -0.04 0.88 -0.53 1xneA4 LYS 36 H -0.07 0.18 0.17 -0.55 8.42 8.14 1xneA4 LYS 36 HA -0.03 0.07 0.47 -0.75 4.32 4.08 1xneA4 LYS 36 HB2 -0.01 -0.11 0.18 -0.04 1.87 1.89 1xneA4 LYS 36 HB3 -0.01 0.25 -0.08 -0.04 1.79 1.91 1xneA4 LYS 36 HG2 0.01 -0.01 -0.13 -0.04 1.46 1.28 1xneA4 LYS 36 HG3 0.01 0.05 -0.21 -0.04 1.46 1.26 1xneA4 LYS 36 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1xneA4 LYS 36 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1xneA4 LYS 36 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.88 1xneA4 LYS 36 HE3 0.02 0.10 -0.06 -0.04 2.99 3.01 1xneA4 ARG 37 H -0.01 0.13 0.11 -0.55 8.46 8.15 1xneA4 ARG 37 HA 0.01 0.04 0.33 -0.75 4.34 3.96 1xneA4 ARG 37 HB2 0.00 -0.07 -0.02 -0.04 1.90 1.77 1xneA4 ARG 37 HB3 0.00 -0.02 0.07 -0.04 1.80 1.81 1xneA4 ARG 37 HG2 0.01 -0.04 0.08 -0.04 1.67 1.69 1xneA4 ARG 37 HG3 0.01 0.23 -0.05 -0.04 1.67 1.81 1xneA4 ARG 37 HD2 0.01 0.07 0.09 -0.04 3.22 3.35 1xneA4 ARG 37 HD3 0.01 -0.09 -0.01 -0.04 3.22 3.09 1xneA4 GLY 38 H 0.02 0.35 0.27 -0.55 8.43 8.51 1xneA4 GLY 38 HA2 0.02 0.02 0.43 -0.51 4.01 3.96 1xneA4 GLY 38 HA3 0.02 0.15 0.79 -0.51 4.01 4.45 1xneA4 ASP 39 H 0.02 0.17 -0.17 -0.55 8.40 7.87 1xneA4 ASP 39 HA 0.05 0.05 0.63 -0.75 4.63 4.61 1xneA4 ASP 39 HB2 0.00 -0.03 0.08 -0.04 2.71 2.72 1xneA4 ASP 39 HB3 0.14 -0.01 0.19 -0.04 2.70 2.98 1xneA4 LYS 40 H 0.10 0.46 0.32 -0.55 8.42 8.74 1xneA4 LYS 40 HA 0.01 0.15 0.93 -0.75 4.32 4.65 1xneA4 LYS 40 HB2 0.02 0.08 -0.08 -0.04 1.87 1.84 1xneA4 LYS 40 HB3 0.02 0.08 -0.03 -0.04 1.79 1.82 1xneA4 LYS 40 HG2 -0.02 -0.13 -0.19 -0.04 1.46 1.08 1xneA4 LYS 40 HG3 -0.03 0.09 0.15 -0.04 1.46 1.63 1xneA4 LYS 40 HD2 0.00 -0.09 -0.06 -0.04 1.69 1.50 1xneA4 LYS 40 HD3 0.01 0.06 -0.06 -0.04 1.68 1.65 1xneA4 LYS 40 HE2 -0.01 -0.06 -0.11 -0.04 2.99 2.77 1xneA4 LYS 40 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.87 1xneA4 ILE 41 H -0.09 1.02 0.39 -0.55 8.25 9.02 1xneA4 ILE 41 HA -0.11 0.11 1.13 -0.75 4.18 4.55 1xneA4 ILE 41 HB -0.42 -0.02 -0.04 -0.04 1.89 1.37 1xneA4 ILE 41 HG12 -0.19 0.02 -0.11 -0.04 1.49 1.18 1xneA4 ILE 41 HG13 -0.13 -0.08 -0.50 -0.04 1.21 0.46 1xneA4 ILE 41 HG23 -0.89 0.01 -0.17 -0.04 0.93 -0.16 1xneA4 ILE 41 HD13 -0.18 0.00 -0.19 -0.04 0.88 0.47 1xneA4 ILE 42 H -0.18 1.08 0.32 -0.55 8.25 8.92 1xneA4 ILE 42 HA -0.15 0.27 0.93 -0.75 4.18 4.48 1xneA4 ILE 42 HB -0.10 -0.09 0.04 -0.04 1.89 1.70 1xneA4 ILE 42 HG12 -0.06 -0.02 -0.30 -0.04 1.49 1.07 1xneA4 ILE 42 HG13 -0.05 0.05 -0.21 -0.04 1.21 0.96 1xneA4 ILE 42 HG23 -0.05 -0.02 -0.31 -0.04 0.93 0.50 1xneA4 ILE 42 HD13 -0.05 -0.00 -0.39 -0.04 0.88 0.39 1xneA4 PHE 43 H -0.05 0.87 0.24 -0.55 8.34 8.85 1xneA4 PHE 43 HA -0.09 0.14 0.68 -0.75 4.62 4.59 1xneA4 PHE 43 HB2 -0.09 0.12 0.21 -0.04 3.15 3.35 1xneA4 PHE 43 HB3 -0.07 -0.04 -0.01 -0.04 3.06 2.89 1xneA4 PHE 43 HD2 -0.15 0.07 -0.09 -0.04 7.28 7.06 1xneA4 PHE 43 HE2 -0.65 -0.01 -0.17 -0.04 7.38 6.52 1xneA4 PHE 43 HZ -2.30 0.02 -0.18 -0.04 7.32 4.81 1xneA4 ASN 44 H 0.00 0.92 0.42 -0.55 8.53 9.32 1xneA4 ASN 44 HA -0.17 -0.07 0.41 -0.75 4.76 4.18 1xneA4 ASN 44 HB2 0.02 0.13 -0.37 -0.04 2.88 2.61 1xneA4 ASN 44 HB3 -0.05 0.04 0.13 -0.04 2.79 2.87 1xneA4 ASN 44 HD21 -0.03 -0.01 0.05 -0.04 7.03 7.00 1xneA4 ASN 44 HD22 -0.00 0.15 0.06 -0.04 7.74 7.90 1xneA4 ASP 45 H -0.12 0.17 -0.94 -0.55 8.40 6.95 1xneA4 ASP 45 HA -0.10 -0.03 0.04 -0.75 4.63 3.79 1xneA4 ASP 45 HB2 -0.23 -0.06 -0.16 -0.04 2.71 2.23 1xneA4 ASP 45 HB3 -0.22 0.20 -0.15 -0.04 2.70 2.49 1xneA4 LEU 46 H -0.03 0.06 -0.32 -0.55 8.37 7.54 1xneA4 LEU 46 HA -0.02 0.10 0.51 -0.75 4.35 4.19 1xneA4 LEU 46 HB2 -0.03 0.12 -0.47 -0.04 1.64 1.22 1xneA4 LEU 46 HB3 -0.00 -0.03 -0.09 -0.04 1.64 1.47 1xneA4 LEU 46 HG -0.02 0.08 0.11 -0.04 1.64 1.77 1xneA4 LEU 46 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1xneA4 LEU 46 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1xneA4 ILE 47 H 0.04 0.42 0.14 -0.55 8.25 8.29 1xneA4 ILE 47 HA 0.04 0.29 0.97 -0.75 4.18 4.72 1xneA4 ILE 47 HB 0.10 -0.05 0.17 -0.04 1.89 2.07 1xneA4 ILE 47 HG12 0.03 0.06 -0.01 -0.04 1.49 1.52 1xneA4 ILE 47 HG13 0.02 -0.02 -0.25 -0.04 1.21 0.92 1xneA4 ILE 47 HG23 0.12 0.03 -0.08 -0.04 0.93 0.97 1xneA4 ILE 47 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 1xneA4 PRO 48 HA -0.03 0.07 0.62 -0.51 4.44 4.59 1xneA4 PRO 48 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 1xneA4 PRO 48 HB3 -0.01 -0.02 0.03 -0.04 2.02 1.99 1xneA4 PRO 48 HG2 0.03 0.12 0.13 -0.04 2.03 2.26 1xneA4 PRO 48 HG3 0.01 0.03 0.07 -0.04 2.03 2.09 1xneA4 PRO 48 HD2 0.04 0.16 0.32 -0.04 3.68 4.16 1xneA4 PRO 48 HD3 0.02 0.40 0.29 -0.04 3.65 4.32 1xneA4 ALA 49 H -0.04 0.26 0.34 -0.55 8.40 8.41 1xneA4 ALA 49 HA 0.12 0.07 0.76 -0.75 4.34 4.53 1xneA4 ALA 49 HB3 0.07 0.00 -0.15 -0.04 1.41 1.29 1xneA4 GLU 50 H 0.14 0.69 0.23 -0.55 8.60 9.11 1xneA4 GLU 50 HA 0.04 0.25 1.09 -0.75 4.29 4.91 1xneA4 GLU 50 HB2 0.04 0.03 0.06 -0.04 2.09 2.17 1xneA4 GLU 50 HB3 0.07 0.07 0.14 -0.04 1.99 2.23 1xneA4 GLU 50 HG2 0.05 -0.05 -0.34 -0.04 2.34 1.95 1xneA4 GLU 50 HG3 0.04 0.03 0.03 -0.04 2.34 2.40 1xneA4 VAL 51 H 0.03 0.37 0.05 -0.55 8.24 8.15 1xneA4 VAL 51 HA 0.09 0.09 0.60 -0.75 4.13 4.16 1xneA4 VAL 51 HB 0.01 -0.16 0.17 -0.04 2.12 2.10 1xneA4 VAL 51 HG13 -0.00 -0.03 -0.49 -0.04 0.97 0.41 1xneA4 VAL 51 HG23 -0.03 -0.02 -0.25 -0.04 0.95 0.60 1xneA4 VAL 52 H 0.06 0.78 0.52 -0.55 8.24 9.05 1xneA4 VAL 52 HA 0.02 0.11 0.72 -0.75 4.13 4.22 1xneA4 VAL 52 HB 0.00 0.01 -0.02 -0.04 2.12 2.07 1xneA4 VAL 52 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 1xneA4 VAL 52 HG23 0.03 0.01 -0.16 -0.04 0.95 0.79 1xneA4 GLU 53 H 0.02 0.49 0.28 -0.55 8.60 8.85 1xneA4 GLU 53 HA 0.00 0.02 0.44 -0.75 4.29 4.00 1xneA4 GLU 53 HB2 0.00 0.11 -0.36 -0.04 2.09 1.81 1xneA4 GLU 53 HB3 0.01 -0.03 -0.11 -0.04 1.99 1.82 1xneA4 GLU 53 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 1xneA4 GLU 53 HG3 -0.00 -0.01 0.12 -0.04 2.34 2.40 1xneA4 VAL 54 H -0.01 0.23 0.20 -0.55 8.24 8.11 1xneA4 VAL 54 HA 0.01 0.24 1.16 -0.75 4.13 4.79 1xneA4 VAL 54 HB -0.02 -0.03 0.06 -0.04 2.12 2.09 1xneA4 VAL 54 HG13 -0.02 0.04 -0.18 -0.04 0.97 0.77 1xneA4 VAL 54 HG23 -0.02 -0.03 -0.26 -0.04 0.95 0.60 1xneA4 LYS 55 H 0.01 1.04 0.43 -0.55 8.42 9.34 1xneA4 LYS 55 HA -0.09 0.13 0.87 -0.75 4.32 4.47 1xneA4 LYS 55 HB2 0.03 -0.01 -0.15 -0.04 1.87 1.70 1xneA4 LYS 55 HB3 0.04 -0.04 -0.05 -0.04 1.79 1.70 1xneA4 LYS 55 HG2 -0.07 0.11 0.12 -0.04 1.46 1.57 1xneA4 LYS 55 HG3 0.00 -0.02 -0.03 -0.04 1.46 1.38 1xneA4 LYS 55 HD2 -0.79 0.07 0.03 -0.04 1.69 0.97 1xneA4 LYS 55 HD3 -0.31 -0.11 0.20 -0.04 1.68 1.42 1xneA4 LYS 55 HE2 -0.06 -0.00 0.03 -0.04 2.99 2.91 1xneA4 LYS 55 HE3 -0.17 -0.03 0.02 -0.04 2.99 2.78 1xneA4 LYS 56 H -0.25 0.20 0.22 -0.55 8.42 8.03 1xneA4 LYS 56 HA -0.02 0.14 1.10 -0.75 4.32 4.78 1xneA4 LYS 56 HB2 -0.03 0.02 0.01 -0.04 1.87 1.82 1xneA4 LYS 56 HB3 -0.10 -0.01 0.08 -0.04 1.79 1.72 1xneA4 LYS 56 HG2 0.02 0.02 0.03 -0.04 1.46 1.49 1xneA4 LYS 56 HG3 0.07 0.17 0.29 -0.04 1.46 1.94 1xneA4 LYS 56 HD2 0.10 -0.06 0.04 -0.04 1.69 1.73 1xneA4 LYS 56 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1xneA4 LYS 56 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1xneA4 LYS 56 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.97 1xneA4 TYR 57 H 0.11 0.64 0.28 -0.55 8.29 8.77 1xneA4 TYR 57 HA 0.00 0.09 0.58 -0.75 4.56 4.48 1xneA4 TYR 57 HB2 0.02 0.02 -0.27 -0.04 3.06 2.79 1xneA4 TYR 57 HB3 -0.00 -0.08 -0.03 -0.04 2.98 2.84 1xneA4 TYR 57 HD2 -0.00 -0.08 -0.17 -0.04 7.15 6.85 1xneA4 TYR 57 HE2 -0.00 -0.01 -0.08 -0.04 6.85 6.72 1xneA4 GLU 58 H 0.16 0.03 0.15 -0.55 8.60 8.39 1xneA4 GLU 58 HA -0.02 0.24 0.92 -0.75 4.29 4.67 1xneA4 GLU 58 HB2 0.00 -0.07 0.15 -0.04 2.09 2.14 1xneA4 GLU 58 HB3 -0.06 0.03 0.00 -0.04 1.99 1.92 1xneA4 GLU 58 HG2 -0.05 0.04 -0.20 -0.04 2.34 2.09 1xneA4 GLU 58 HG3 -0.02 0.01 -0.02 -0.04 2.34 2.27 1xneA4 THR 59 H 0.01 0.00 0.14 -0.55 8.28 7.89 1xneA4 THR 59 HA -0.06 0.19 0.65 -0.75 4.39 4.42 1xneA4 THR 59 HB -0.13 -0.04 0.14 -0.04 4.32 4.25 1xneA4 THR 59 HG23 -0.38 -0.03 0.05 -0.04 1.22 0.81 1xneA4 PHE 60 H -0.13 0.23 0.19 -0.55 8.34 8.07 1xneA4 PHE 60 HA -0.07 0.15 0.44 -0.75 4.62 4.40 1xneA4 PHE 60 HB2 -0.15 0.10 0.05 -0.04 3.15 3.11 1xneA4 PHE 60 HB3 -0.06 0.21 0.13 -0.04 3.06 3.30 1xneA4 PHE 60 HD2 0.06 0.05 -0.11 -0.04 7.28 7.24 1xneA4 PHE 60 HE2 0.09 0.01 0.02 -0.04 7.38 7.45 1xneA4 PHE 60 HZ 0.07 -0.00 0.02 -0.04 7.32 7.36 1xneA4 ARG 61 H -1.18 0.07 -0.03 -0.55 8.46 6.77 1xneA4 ARG 61 HA 0.17 0.17 0.36 -0.75 4.34 4.29 1xneA4 ARG 61 HB2 -0.46 0.06 0.08 -0.04 1.90 1.54 1xneA4 ARG 61 HB3 -0.38 -0.06 0.04 -0.04 1.80 1.36 1xneA4 ARG 61 HG2 0.16 0.03 0.01 -0.04 1.67 1.83 1xneA4 ARG 61 HG3 -0.14 0.02 -0.04 -0.04 1.67 1.48 1xneA4 ARG 61 HD2 -0.10 -0.03 -0.55 -0.04 3.22 2.49 1xneA4 ARG 61 HD3 0.06 0.01 -0.29 -0.04 3.22 2.95 1xneA4 GLN 62 H -0.22 0.04 -0.39 -0.55 8.47 7.34 1xneA4 GLN 62 HA -0.12 0.09 0.34 -0.75 4.36 3.91 1xneA4 GLN 62 HB2 -0.17 -0.09 0.07 -0.04 2.15 1.92 1xneA4 GLN 62 HB3 -0.34 0.11 -0.03 -0.04 2.02 1.72 1xneA4 GLN 62 HG2 -0.12 0.01 0.03 -0.04 2.40 2.28 1xneA4 GLN 62 HG3 -0.15 0.00 0.01 -0.04 2.39 2.21 1xneA4 GLN 62 HE21 -0.13 0.04 -0.03 -0.04 6.97 6.80 1xneA4 GLN 62 HE22 -0.09 0.02 0.01 -0.04 7.69 7.59 1xneA4 VAL 63 H -0.15 0.28 -0.43 -0.55 8.24 7.39 1xneA4 VAL 63 HA -0.29 -0.03 0.31 -0.75 4.13 3.37 1xneA4 VAL 63 HB -0.06 0.29 0.05 -0.04 2.12 2.37 1xneA4 VAL 63 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.77 1xneA4 VAL 63 HG23 0.00 0.03 -0.12 -0.04 0.95 0.81 1xneA4 LEU 64 H 0.01 0.24 -0.58 -0.55 8.37 7.49 1xneA4 LEU 64 HA -0.00 0.18 0.44 -0.75 4.35 4.22 1xneA4 LEU 64 HB2 0.22 0.07 0.15 -0.04 1.64 2.04 1xneA4 LEU 64 HB3 -0.09 -0.08 -0.03 -0.04 1.64 1.40 1xneA4 LEU 64 HG 0.03 -0.01 -0.06 -0.04 1.64 1.56 1xneA4 LEU 64 HD13 0.26 0.06 -0.12 -0.04 0.93 1.08 1xneA4 LEU 64 HD23 0.13 -0.05 -0.06 -0.04 0.89 0.87 1xneA4 ARG 65 H -0.02 0.18 -0.32 -0.55 8.46 7.76 1xneA4 ARG 65 HA 0.07 0.04 0.50 -0.75 4.34 4.19 1xneA4 ARG 65 HB2 -0.06 0.08 0.19 -0.04 1.90 2.07 1xneA4 ARG 65 HB3 0.00 -0.05 -0.01 -0.04 1.80 1.70 1xneA4 ARG 65 HG2 0.20 0.02 -0.08 -0.04 1.67 1.76 1xneA4 ARG 65 HG3 0.00 -0.13 -0.08 -0.04 1.67 1.43 1xneA4 ARG 65 HD2 -0.00 -0.07 -0.05 -0.04 3.22 3.05 1xneA4 ARG 65 HD3 0.02 0.00 -0.02 -0.04 3.22 3.18 1xneA4 GLU 66 H -0.12 0.44 0.01 -0.55 8.60 8.38 1xneA4 GLU 66 HA -0.03 0.04 0.49 -0.75 4.29 4.04 1xneA4 GLU 66 HB2 -0.22 -0.00 0.09 -0.04 2.09 1.91 1xneA4 GLU 66 HB3 0.00 -0.01 -0.07 -0.04 1.99 1.87 1xneA4 GLU 66 HG2 -0.07 -0.03 -0.05 -0.04 2.34 2.15 1xneA4 GLU 66 HG3 -0.02 -0.05 -0.04 -0.04 2.34 2.18 1xneA4 GLU 67 H -0.05 0.34 0.03 -0.55 8.60 8.38 1xneA4 GLU 67 HA -0.01 0.09 0.67 -0.75 4.29 4.29 1xneA4 GLU 67 HB2 -0.01 0.17 0.10 -0.04 2.09 2.31 1xneA4 GLU 67 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 1xneA4 GLU 67 HG2 0.03 -0.10 -0.12 -0.04 2.34 2.11 1xneA4 GLU 67 HG3 0.04 -0.09 -0.05 -0.04 2.34 2.19 1xneA4 PRO 68 HA -0.04 0.23 0.49 -0.51 4.44 4.61 1xneA4 PRO 68 HB2 -0.03 -0.26 0.11 -0.04 2.28 2.07 1xneA4 PRO 68 HB3 -0.03 0.10 0.13 -0.04 2.02 2.18 1xneA4 PRO 68 HG2 -0.04 -0.06 0.04 -0.04 2.03 1.94 1xneA4 PRO 68 HG3 -0.03 0.10 0.08 -0.04 2.03 2.14 1xneA4 PRO 68 HD2 -0.03 0.04 0.16 -0.04 3.68 3.82 1xneA4 PRO 68 HD3 -0.02 0.22 0.22 -0.04 3.65 4.03 1xneA4 ILE 69 H -0.04 0.03 0.23 -0.55 8.25 7.92 1xneA4 ILE 69 HA 0.05 0.24 0.93 -0.75 4.18 4.65 1xneA4 ILE 69 HB -0.07 -0.01 0.09 -0.04 1.89 1.86 1xneA4 ILE 69 HG12 0.06 0.02 -0.07 -0.04 1.49 1.46 1xneA4 ILE 69 HG13 -0.09 0.14 -0.24 -0.04 1.21 0.98 1xneA4 ILE 69 HG23 0.04 -0.00 -0.11 -0.04 0.93 0.82 1xneA4 ILE 69 HD13 -0.30 0.01 -0.11 -0.04 0.88 0.44 1xneA4 ASP 70 H -0.02 -0.03 0.18 -0.55 8.40 7.99 1xneA4 ASP 70 HA 0.02 0.21 0.43 -0.75 4.63 4.54 1xneA4 ASP 70 HB2 -0.01 0.09 0.02 -0.04 2.71 2.78 1xneA4 ASP 70 HB3 -0.01 -0.00 0.15 -0.04 2.70 2.79 1xneA4 LYS 71 H -0.02 -0.08 -0.31 -0.55 8.42 7.46 1xneA4 LYS 71 HA -0.04 0.27 0.40 -0.75 4.32 4.20 1xneA4 LYS 71 HB2 -0.05 -0.07 0.01 -0.04 1.87 1.73 1xneA4 LYS 71 HB3 -0.08 -0.07 0.03 -0.04 1.79 1.62 1xneA4 LYS 71 HG2 -0.04 -0.02 -0.05 -0.04 1.46 1.31 1xneA4 LYS 71 HG3 -0.04 -0.04 0.01 -0.04 1.46 1.35 1xneA4 LYS 71 HD2 -0.09 -0.06 -0.00 -0.04 1.69 1.50 1xneA4 LYS 71 HD3 -0.08 0.27 0.03 -0.04 1.68 1.85 1xneA4 LYS 71 HE2 -0.06 0.05 -0.01 -0.04 2.99 2.94 1xneA4 LYS 71 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1xneA4 ILE 72 H -0.03 0.01 -0.35 -0.55 8.25 7.33 1xneA4 ILE 72 HA -0.13 0.31 0.51 -0.75 4.18 4.12 1xneA4 ILE 72 HB 0.02 -0.01 0.17 -0.04 1.89 2.03 1xneA4 ILE 72 HG12 -0.03 -0.03 -0.04 -0.04 1.49 1.35 1xneA4 ILE 72 HG13 -0.02 -0.06 0.01 -0.04 1.21 1.11 1xneA4 ILE 72 HG23 -0.18 -0.05 -0.00 -0.04 0.93 0.66 1xneA4 ILE 72 HD13 0.06 -0.03 -0.03 -0.04 0.88 0.84 1xneA4 PHE 73 H 0.07 1.00 -0.09 -0.55 8.34 8.76 1xneA4 PHE 73 HA -0.03 0.20 0.94 -0.75 4.62 4.97 1xneA4 PHE 73 HB2 -0.07 0.06 0.09 -0.04 3.15 3.18 1xneA4 PHE 73 HB3 -0.08 -0.20 -0.04 -0.04 3.06 2.71 1xneA4 PHE 73 HD2 -0.14 -0.03 -0.00 -0.04 7.28 7.07 1xneA4 PHE 73 HE2 -0.69 -0.00 -0.05 -0.04 7.38 6.60 1xneA4 PHE 73 HZ -0.22 0.04 -0.07 -0.04 7.32 7.03 1xneA4 PRO 74 HA 0.04 0.28 0.58 -0.51 4.44 4.82 1xneA4 PRO 74 HB2 0.04 -0.01 -0.00 -0.04 2.28 2.27 1xneA4 PRO 74 HB3 0.03 0.06 0.08 -0.04 2.02 2.14 1xneA4 PRO 74 HG2 0.08 -0.02 0.06 -0.04 2.03 2.11 1xneA4 PRO 74 HG3 0.05 0.02 0.06 -0.04 2.03 2.12 1xneA4 PRO 74 HD2 0.23 -0.01 0.22 -0.04 3.68 4.08 1xneA4 PRO 74 HD3 0.07 0.32 0.15 -0.04 3.65 4.15 1xneA4 ASP 75 H 0.09 0.10 -0.17 -0.55 8.40 7.88 1xneA4 ASP 75 HA 0.00 0.08 0.31 -0.75 4.63 4.27 1xneA4 ASP 75 HB2 -0.11 -0.01 -0.19 -0.04 2.71 2.37 1xneA4 ASP 75 HB3 -0.06 0.00 0.02 -0.04 2.70 2.62 1xneA4 LYS 76 H 0.04 0.19 -0.82 -0.55 8.42 7.28 1xneA4 LYS 76 HA 0.01 0.04 0.20 -0.75 4.32 3.80 1xneA4 LYS 76 HB2 -0.00 0.10 -0.37 -0.04 1.87 1.55 1xneA4 LYS 76 HB3 -0.01 -0.06 0.18 -0.04 1.79 1.86 1xneA4 LYS 76 HG2 -0.00 -0.10 0.04 -0.04 1.46 1.36 1xneA4 LYS 76 HG3 0.01 0.13 0.03 -0.04 1.46 1.59 1xneA4 LYS 76 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 1xneA4 LYS 76 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 1xneA4 LYS 76 HE2 -0.01 0.03 0.02 -0.04 2.99 2.98 1xneA4 LYS 76 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.91 1xneA4 PRO 77 HA -0.08 0.15 0.39 -0.51 4.44 4.39 1xneA4 PRO 77 HB2 -0.16 -0.04 -0.06 -0.04 2.28 1.97 1xneA4 PRO 77 HB3 -0.23 0.04 -0.04 -0.04 2.02 1.75 1xneA4 PRO 77 HG2 -0.15 0.04 -0.11 -0.04 2.03 1.77 1xneA4 PRO 77 HG3 -0.49 0.05 -0.09 -0.04 2.03 1.46 1xneA4 PRO 77 HD2 0.02 0.12 -0.02 -0.04 3.68 3.76 1xneA4 PRO 77 HD3 -0.02 -0.03 -0.12 -0.04 3.65 3.44 1xneA4 SER 78 H -0.05 0.05 0.15 -0.55 8.46 8.07 1xneA4 SER 78 HA 0.00 0.34 0.86 -0.75 4.49 4.94 1xneA4 SER 78 HB2 0.02 -0.23 0.13 -0.04 3.95 3.83 1xneA4 SER 78 HB3 0.05 0.01 0.14 -0.04 3.93 4.10 1xneA4 PHE 79 H 0.16 0.25 0.15 -0.55 8.34 8.35 1xneA4 PHE 79 HA 0.07 0.15 0.31 -0.75 4.62 4.39 1xneA4 PHE 79 HB2 0.03 0.00 0.18 -0.04 3.15 3.32 1xneA4 PHE 79 HB3 0.04 0.02 -0.04 -0.04 3.06 3.04 1xneA4 PHE 79 HD2 0.06 -0.03 0.04 -0.04 7.28 7.31 1xneA4 PHE 79 HE2 0.03 0.02 -0.02 -0.04 7.38 7.37 1xneA4 PHE 79 HZ 0.00 0.06 -0.13 -0.04 7.32 7.21 1xneA4 GLU 80 H 0.16 0.05 -0.27 -0.55 8.60 7.99 1xneA4 GLU 80 HA 0.13 0.17 0.51 -0.75 4.29 4.34 1xneA4 GLU 80 HB2 0.07 -0.02 0.08 -0.04 2.09 2.17 1xneA4 GLU 80 HB3 0.04 0.04 -0.06 -0.04 1.99 1.98 1xneA4 GLU 80 HG2 0.03 0.04 -0.01 -0.04 2.34 2.36 1xneA4 GLU 80 HG3 0.06 0.02 0.06 -0.04 2.34 2.44 1xneA4 LYS 81 H 0.04 -0.02 -0.14 -0.55 8.42 7.74 1xneA4 LYS 81 HA -0.03 0.08 0.43 -0.75 4.32 4.05 1xneA4 LYS 81 HB2 -0.03 -0.07 0.18 -0.04 1.87 1.92 1xneA4 LYS 81 HB3 -0.09 -0.02 0.09 -0.04 1.79 1.74 1xneA4 LYS 81 HG2 -0.10 0.03 0.05 -0.04 1.46 1.40 1xneA4 LYS 81 HG3 -0.05 0.02 0.06 -0.04 1.46 1.44 1xneA4 LYS 81 HD2 -0.07 -0.07 0.05 -0.04 1.69 1.57 1xneA4 LYS 81 HD3 -0.11 0.06 -0.00 -0.04 1.68 1.59 1xneA4 LYS 81 HE2 -0.05 0.02 0.01 -0.04 2.99 2.92 1xneA4 LYS 81 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.90 1xneA4 ALA 82 H 0.01 0.99 -0.15 -0.55 8.40 8.70 1xneA4 ALA 82 HA -0.26 0.01 0.30 -0.75 4.34 3.63 1xneA4 ALA 82 HB3 0.11 0.03 -0.07 -0.04 1.41 1.43 1xneA4 LEU 83 H 0.13 0.24 -0.49 -0.55 8.37 7.71 1xneA4 LEU 83 HA 0.04 0.05 0.34 -0.75 4.35 4.03 1xneA4 LEU 83 HB2 0.24 -0.05 0.10 -0.04 1.64 1.89 1xneA4 LEU 83 HB3 0.12 0.17 0.22 -0.04 1.64 2.11 1xneA4 LEU 83 HG 0.12 -0.08 -0.01 -0.04 1.64 1.63 1xneA4 LEU 83 HD13 0.04 -0.00 -0.27 -0.04 0.93 0.65 1xneA4 LEU 83 HD23 -0.14 -0.00 -0.02 -0.04 0.89 0.69 1xneA4 LYS 84 H 0.01 0.32 -0.13 -0.55 8.42 8.07 1xneA4 LYS 84 HA 0.02 0.05 0.38 -0.75 4.32 4.02 1xneA4 LYS 84 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.91 1xneA4 LYS 84 HB3 -0.04 0.02 0.11 -0.04 1.79 1.85 1xneA4 LYS 84 HG2 -0.03 -0.01 -0.04 -0.04 1.46 1.34 1xneA4 LYS 84 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.45 1xneA4 LYS 84 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1xneA4 LYS 84 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1xneA4 LYS 84 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1xneA4 LYS 84 HE3 0.00 0.04 -0.03 -0.04 2.99 2.96 1xneA4 ARG 85 H -0.11 0.99 0.03 -0.55 8.46 8.82 1xneA4 ARG 85 HA -0.14 -0.01 0.35 -0.75 4.34 3.79 1xneA4 ARG 85 HB2 -0.31 0.07 0.01 -0.04 1.90 1.63 1xneA4 ARG 85 HB3 -0.56 0.06 0.01 -0.04 1.80 1.26 1xneA4 ARG 85 HG2 -0.80 -0.02 -0.06 -0.04 1.67 0.75 1xneA4 ARG 85 HG3 -0.30 0.03 0.05 -0.04 1.67 1.41 1xneA4 ARG 85 HD2 -0.35 -0.06 -0.07 -0.04 3.22 2.70 1xneA4 ARG 85 HD3 -0.45 -0.03 -0.04 -0.04 3.22 2.66 1xneA4 PHE 86 H -0.06 0.75 -0.30 -0.55 8.34 8.18 1xneA4 PHE 86 HA -0.03 0.01 0.42 -0.75 4.62 4.26 1xneA4 PHE 86 HB2 -0.15 0.19 0.19 -0.04 3.15 3.34 1xneA4 PHE 86 HB3 -0.26 -0.03 0.22 -0.04 3.06 2.96 1xneA4 PHE 86 HD2 0.05 0.01 -0.08 -0.04 7.28 7.21 1xneA4 PHE 86 HE2 0.11 -0.02 -0.04 -0.04 7.38 7.38 1xneA4 PHE 86 HZ 0.07 -0.04 -0.03 -0.04 7.32 7.28 1xneA4 HIS 87 H 0.08 0.62 -0.35 -0.55 8.41 8.21 1xneA4 HIS 87 HA 0.03 0.02 0.35 -0.75 4.63 4.27 1xneA4 HIS 87 HB2 -0.04 0.14 -0.36 -0.04 3.26 2.96 1xneA4 HIS 87 HB3 -0.02 -0.17 -0.04 -0.04 3.20 2.94 1xneA4 HIS 87 HD2 -0.20 -0.08 0.02 -0.04 6.97 6.67 1xneA4 HIS 87 HE1 -0.02 0.19 -0.00 -0.04 7.75 7.87 1xneA4 ASN 88 H 0.07 0.82 0.14 -0.55 8.53 9.02 1xneA4 ASN 88 HA 0.02 -0.05 0.41 -0.75 4.76 4.38 1xneA4 ASN 88 HB2 -0.01 0.16 0.10 -0.04 2.88 3.09 1xneA4 ASN 88 HB3 -0.03 -0.05 0.18 -0.04 2.79 2.85 1xneA4 ASN 88 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.93 1xneA4 ASN 88 HD22 -0.03 -0.04 -0.01 -0.04 7.74 7.62 1xneA4 MET 89 H 0.05 0.34 0.21 -0.55 8.47 8.52 1xneA4 MET 89 HA -0.10 -0.10 0.41 -0.75 4.52 3.98 1xneA4 MET 89 HB2 0.13 -0.10 0.02 -0.04 2.15 2.16 1xneA4 MET 89 HB3 0.03 0.26 -0.02 -0.04 2.03 2.26 1xneA4 MET 89 HG2 0.13 0.22 -0.13 -0.04 2.63 2.81 1xneA4 MET 89 HG3 0.21 -0.04 -0.08 -0.04 2.56 2.61 1xneA4 MET 89 HE3 0.11 -0.03 -0.05 -0.04 2.10 2.09 1xneA4 TYR 90 H -0.28 0.05 0.10 -0.55 8.29 7.61 1xneA4 TYR 90 HA 0.02 -0.01 0.42 -0.75 4.56 4.25 1xneA4 TYR 90 HB2 0.03 0.24 -0.08 -0.04 3.06 3.21 1xneA4 TYR 90 HB3 0.03 0.03 0.11 -0.04 2.98 3.11 1xneA4 TYR 90 HD2 0.03 0.05 -0.10 -0.04 7.15 7.09 1xneA4 TYR 90 HE2 0.04 -0.01 -0.01 -0.04 6.85 6.83 1xneA4 PRO 91 HA 0.07 0.17 0.43 -0.51 4.44 4.60 1xneA4 PRO 91 HB2 -0.01 -0.07 -0.00 -0.04 2.28 2.16 1xneA4 PRO 91 HB3 -0.00 0.03 0.05 -0.04 2.02 2.05 1xneA4 PRO 91 HG2 -0.01 0.03 0.02 -0.04 2.03 2.04 1xneA4 PRO 91 HG3 -0.03 0.04 0.03 -0.04 2.03 2.03 1xneA4 PRO 91 HD2 0.04 0.11 0.18 -0.04 3.68 3.97 1xneA4 PRO 91 HD3 -0.03 0.02 0.14 -0.04 3.65 3.75 1xneA4 LYS 92 H 0.09 0.04 -0.19 -0.55 8.42 7.80 1xneA4 LYS 92 HA 0.20 0.02 0.37 -0.75 4.32 4.16 1xneA4 LYS 92 HB2 0.12 0.23 -0.22 -0.04 1.87 1.96 1xneA4 LYS 92 HB3 0.12 0.03 -0.02 -0.04 1.79 1.88 1xneA4 LYS 92 HG2 0.12 0.01 0.03 -0.04 1.46 1.57 1xneA4 LYS 92 HG3 0.19 -0.05 -0.00 -0.04 1.46 1.56 1xneA4 LYS 92 HD2 0.10 0.07 0.02 -0.04 1.69 1.84 1xneA4 LYS 92 HD3 0.07 -0.01 -0.01 -0.04 1.68 1.69 1xneA4 LYS 92 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 1xneA4 LYS 92 HE3 0.10 -0.02 -0.00 -0.04 2.99 3.03 1xneA4 TRP 93 H 0.11 0.06 0.02 -0.55 7.97 7.62 1xneA4 TRP 93 HA 0.01 -0.06 0.38 -0.75 4.62 4.20 1xneA4 TRP 93 HB2 0.00 -0.02 -0.32 -0.04 3.23 2.85 1xneA4 TRP 93 HB3 -0.00 0.10 0.25 -0.04 3.23 3.53 1xneA4 TRP 93 HD1 -0.00 0.02 -0.00 -0.04 7.22 7.20 1xneA4 TRP 93 HE1 0.00 -0.00 0.00 -0.04 10.20 10.16 1xneA4 TRP 93 HE3 0.01 -0.03 -0.06 -0.04 7.59 7.48 1xneA4 TRP 93 HZ2 0.00 -0.00 0.00 -0.04 7.44 7.40 1xneA4 TRP 93 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.09 1xneA4 TRP 93 HH2 0.00 -0.00 -0.00 -0.04 7.19 7.15 1xneA4 LYS 94 H -0.01 -0.04 0.00 -0.55 8.42 7.82 1xneA4 LYS 94 HA 0.03 -0.09 0.40 -0.75 4.32 3.91 1xneA4 LYS 94 HB2 0.13 -0.04 -0.39 -0.04 1.87 1.53 1xneA4 LYS 94 HB3 0.14 0.12 0.07 -0.04 1.79 2.08 1xneA4 LYS 94 HG2 0.05 0.05 0.05 -0.04 1.46 1.57 1xneA4 LYS 94 HG3 0.02 -0.08 0.04 -0.04 1.46 1.40 1xneA4 LYS 94 HD2 0.07 -0.04 -0.03 -0.04 1.69 1.65 1xneA4 LYS 94 HD3 0.10 0.04 -0.01 -0.04 1.68 1.77 1xneA4 LYS 94 HE2 0.06 -0.00 -0.00 -0.04 2.99 3.00 1xneA4 LYS 94 HE3 0.03 0.02 0.01 -0.04 2.99 3.02 1xneA4 GLU 95 H 0.03 0.00 0.09 -0.55 8.60 8.17 1xneA4 GLU 95 HA 0.12 0.08 0.38 -0.75 4.29 4.12 1xneA4 GLU 95 HB2 0.04 -0.09 0.09 -0.04 2.09 2.08 1xneA4 GLU 95 HB3 -0.07 -0.04 0.07 -0.04 1.99 1.91 1xneA4 GLU 95 HG2 0.13 0.11 -0.02 -0.04 2.34 2.52 1xneA4 GLU 95 HG3 0.13 -0.09 0.15 -0.04 2.34 2.49 1xneA4 TYR 96 H 0.20 0.13 0.18 -0.55 8.29 8.25 1xneA4 TYR 96 HA 0.06 0.17 0.80 -0.75 4.56 4.84 1xneA4 TYR 96 HB2 0.07 0.16 -0.06 -0.04 3.06 3.19 1xneA4 TYR 96 HB3 0.08 -0.04 0.09 -0.04 2.98 3.06 1xneA4 TYR 96 HD2 0.08 0.06 0.03 -0.04 7.15 7.29 1xneA4 TYR 96 HE2 0.07 -0.03 0.03 -0.04 6.85 6.89 1xneA4 ARG 97 H 0.10 0.04 0.14 -0.55 8.46 8.18 1xneA4 ARG 97 HA 0.19 -0.05 0.40 -0.75 4.34 4.13 1xneA4 ARG 97 HB2 0.03 0.23 -0.29 -0.04 1.90 1.83 1xneA4 ARG 97 HB3 -0.14 -0.05 0.07 -0.04 1.80 1.63 1xneA4 ARG 97 HG2 -0.05 -0.05 0.09 -0.04 1.67 1.62 1xneA4 ARG 97 HG3 0.23 -0.03 0.07 -0.04 1.67 1.89 1xneA4 ARG 97 HD2 -0.00 0.06 -0.12 -0.04 3.22 3.12 1xneA4 ARG 97 HD3 -0.38 0.01 -0.02 -0.04 3.22 2.79 1xneA4 TYR 98 H -0.18 -0.08 0.19 -0.55 8.29 7.68 1xneA4 TYR 98 HA 0.06 0.28 0.93 -0.75 4.56 5.08 1xneA4 TYR 98 HB2 0.07 0.12 -0.00 -0.04 3.06 3.20 1xneA4 TYR 98 HB3 0.05 -0.03 -0.01 -0.04 2.98 2.95 1xneA4 TYR 98 HD2 0.07 0.05 -0.06 -0.04 7.15 7.17 1xneA4 TYR 98 HE2 0.11 0.04 0.08 -0.04 6.85 7.04 1xneA4 GLY 99 H -1.51 -0.10 0.15 -0.55 8.43 6.42 1xneA4 GLY 99 HA2 -0.45 -0.10 0.37 -0.51 4.01 3.32 1xneA4 GLY 99 HA3 -0.26 0.09 0.36 -0.51 4.01 3.69 1xneA4 VAL 100 H 0.09 0.05 -0.08 -0.55 8.24 7.76 1xneA4 VAL 100 HA 0.02 0.20 0.68 -0.75 4.13 4.27 1xneA4 VAL 100 HB 0.30 0.14 -0.11 -0.04 2.12 2.40 1xneA4 VAL 100 HG13 0.16 -0.10 -0.55 -0.04 0.97 0.44 1xneA4 VAL 100 HG23 0.21 0.02 -0.61 -0.04 0.95 0.52 1xneA4 LEU 101 H 0.01 0.38 0.07 -0.55 8.37 8.29 1xneA4 LEU 101 HA 0.08 0.12 0.88 -0.75 4.35 4.67 1xneA4 LEU 101 HB2 0.04 -0.12 -0.30 -0.04 1.64 1.23 1xneA4 LEU 101 HB3 0.02 -0.09 -0.01 -0.04 1.64 1.52 1xneA4 LEU 101 HG 0.04 0.00 0.11 -0.04 1.64 1.75 1xneA4 LEU 101 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.89 1xneA4 LEU 101 HD23 0.01 0.02 -0.24 -0.04 0.89 0.64 1xneA4 ALA 102 H 0.08 1.08 0.37 -0.55 8.40 9.38 1xneA4 ALA 102 HA 0.04 0.14 0.91 -0.75 4.34 4.68 1xneA4 ALA 102 HB3 0.12 0.01 -0.00 -0.04 1.41 1.50 1xneA4 ILE 103 H 0.04 0.28 0.11 -0.55 8.25 8.14 1xneA4 ILE 103 HA 0.03 0.15 1.09 -0.75 4.18 4.70 1xneA4 ILE 103 HB 0.08 0.13 0.14 -0.04 1.89 2.20 1xneA4 ILE 103 HG12 -0.00 0.03 -0.10 -0.04 1.49 1.38 1xneA4 ILE 103 HG13 0.02 -0.08 -0.35 -0.04 1.21 0.76 1xneA4 ILE 103 HG23 0.12 -0.01 -0.22 -0.04 0.93 0.79 1xneA4 ILE 103 HD13 -0.03 -0.00 -0.10 -0.04 0.88 0.71 1xneA4 LYS 104 H 0.03 0.72 0.35 -0.55 8.42 8.97 1xneA4 LYS 104 HA -0.07 0.27 1.06 -0.75 4.32 4.83 1xneA4 LYS 104 HB2 -0.00 -0.06 0.24 -0.04 1.87 2.01 1xneA4 LYS 104 HB3 -0.05 0.03 0.02 -0.04 1.79 1.75 1xneA4 LYS 104 HG2 -0.03 0.02 -0.14 -0.04 1.46 1.26 1xneA4 LYS 104 HG3 0.00 -0.13 -0.49 -0.04 1.46 0.80 1xneA4 LYS 104 HD2 0.02 -0.03 -0.23 -0.04 1.69 1.42 1xneA4 LYS 104 HD3 0.00 -0.04 -0.13 -0.04 1.68 1.47 1xneA4 LYS 104 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.84 1xneA4 LYS 104 HE3 0.01 -0.00 -0.12 -0.04 2.99 2.84 1xneA4 PHE 105 H -0.31 0.62 0.28 -0.55 8.34 8.37 1xneA4 PHE 105 HA 0.03 0.08 1.13 -0.75 4.62 5.11 1xneA4 PHE 105 HB2 0.09 -0.03 -0.20 -0.04 3.15 2.97 1xneA4 PHE 105 HB3 0.07 -0.09 -0.23 -0.04 3.06 2.77 1xneA4 PHE 105 HD2 0.17 -0.08 -0.39 -0.04 7.28 6.95 1xneA4 PHE 105 HE2 0.03 -0.02 -0.23 -0.04 7.38 7.12 1xneA4 PHE 105 HZ -0.24 -0.04 -0.38 -0.04 7.32 6.62 1xneA4 ARG 106 H 0.22 0.91 0.32 -0.55 8.46 9.36 1xneA4 ARG 106 HA 0.06 0.24 1.10 -0.75 4.34 4.99 1xneA4 ARG 106 HB2 0.06 -0.03 0.04 -0.04 1.90 1.94 1xneA4 ARG 106 HB3 0.07 -0.01 0.03 -0.04 1.80 1.86 1xneA4 ARG 106 HG2 0.02 0.06 0.00 -0.04 1.67 1.72 1xneA4 ARG 106 HG3 -0.01 0.07 0.02 -0.04 1.67 1.71 1xneA4 ARG 106 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.09 1xneA4 ARG 106 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 1xneA4 VAL 107 H 0.25 0.25 0.11 -0.55 8.24 8.31 1xneA4 VAL 107 HA 0.25 0.02 0.53 -0.75 4.13 4.18 1xneA4 VAL 107 HB 0.28 0.05 0.13 -0.04 2.12 2.55 1xneA4 VAL 107 HG13 0.08 -0.01 -0.00 -0.04 0.97 0.99 1xneA4 VAL 107 HG23 0.12 0.03 -0.05 -0.04 0.95 1.02 1xneA4 LEU 108 H 0.11 0.39 0.25 -0.55 8.37 8.58 1xneA4 LEU 108 HA 0.06 0.12 0.75 -0.75 4.35 4.52 1xneA4 LEU 108 HB2 0.05 -0.02 0.09 -0.04 1.64 1.71 1xneA4 LEU 108 HB3 0.04 -0.01 0.03 -0.04 1.64 1.66 1xneA4 LEU 108 HG 0.08 0.00 0.07 -0.04 1.64 1.75 1xneA4 LEU 108 HD13 0.03 -0.03 -0.19 -0.04 0.93 0.71 1xneA4 LEU 108 HD23 0.05 0.01 -0.05 -0.04 0.89 0.87 1xneA4 GLY 109 H 0.04 0.33 0.02 -0.55 8.43 8.27 1xneA4 GLY 109 HA2 0.03 -0.03 0.32 -0.51 4.01 3.82 1xneA4 GLY 109 HA3 0.03 0.07 0.62 -0.51 4.01 4.22 1xneA4 ARG 110 H 0.03 0.10 -0.01 -0.55 8.46 8.04 1xneA4 ARG 110 HA 0.02 -0.04 0.35 -0.75 4.34 3.91 1xneA4 ARG 110 HB2 0.02 -0.02 0.13 -0.04 1.90 1.99 1xneA4 ARG 110 HB3 0.02 0.12 -0.03 -0.04 1.80 1.87 1xneA4 ARG 110 HG2 0.01 0.12 0.07 -0.04 1.67 1.83 1xneA4 ARG 110 HG3 0.01 -0.16 0.16 -0.04 1.67 1.64 1xneA4 ARG 110 HD2 0.01 -0.13 0.05 -0.04 3.22 3.11 1xneA4 ARG 110 HD3 0.01 0.28 0.08 -0.04 3.22 3.55 1xneA4 ASP 111 H 0.01 0.02 0.19 -0.55 8.40 8.07 1xneA4 ASP 111 HA 0.01 0.07 0.50 -0.75 4.63 4.46 1xneA4 ASP 111 HB2 0.01 0.11 0.09 -0.04 2.71 2.87 1xneA4 ASP 111 HB3 0.01 -0.04 0.15 -0.04 2.70 2.78 1xneA4 LYS 112 H 0.01 0.03 0.18 -0.55 8.42 8.08 1xneA4 LYS 112 HA 0.00 0.26 0.70 -0.75 4.32 4.53 1xneA4 LYS 112 HB2 0.01 -0.01 0.12 -0.04 1.87 1.94 1xneA4 LYS 112 HB3 0.00 -0.05 0.05 -0.04 1.79 1.75 1xneA4 LYS 112 HG2 0.00 -0.03 0.04 -0.04 1.46 1.43 1xneA4 LYS 112 HG3 -0.00 0.02 0.09 -0.04 1.46 1.54 1xneA4 LYS 112 HD2 0.02 0.05 -0.04 -0.04 1.69 1.69 1xneA4 LYS 112 HD3 0.02 0.07 -0.18 -0.04 1.68 1.54 1xneA4 LYS 112 HE2 0.02 -0.07 0.01 -0.04 2.99 2.89 1xneA4 LYS 112 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 1xneA4 GLU 113 H -0.01 0.20 0.05 -0.55 8.60 8.30 1xneA4 GLU 113 HA -0.00 0.27 0.75 -0.75 4.29 4.55 1xneA4 GLU 113 HB2 -0.01 0.08 -0.02 -0.04 2.09 2.10 1xneA4 GLU 113 HB3 -0.01 -0.00 0.07 -0.04 1.99 2.00 1xneA4 GLU 113 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.31 1xneA4 GLU 113 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.32