============================================================================= 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 -8.369 -7.484 7.748 -99.200 -91.000 TYR 7 0.840 -4.894 -15.787 -3.631 -99.200 -91.000 TYR 12 0.840 1.754 -6.573 -8.815 -99.200 -91.000 TYR 29 0.840 -11.941 -1.365 -2.224 -99.200 -91.000 PHE 43 1.000 1.011 -7.847 1.907 -99.200 -91.000 TYR 57 0.840 -2.383 12.552 5.411 -99.200 -91.000 PHE 60 1.000 -2.426 7.982 -3.960 -99.200 -91.000 PHE 73 1.000 4.117 2.010 -6.270 -99.200 -91.000 PHE 79 1.000 6.089 15.051 -4.263 -99.200 -91.000 PHE 86 1.000 -0.224 5.931 -7.130 -99.200 -91.000 HIS 87 0.900 -4.642 10.596 -15.461 -99.200 -91.000 TYR 90 0.840 -6.062 -1.578 -14.347 -99.200 -91.000 TRP 93 1.040 -14.898 9.305 -20.427 -99.200 -91.000 TRP6 93 1.020 -14.937 7.583 -22.023 -99.200 -91.000 TYR 96 0.840 -7.694 5.025 -11.770 -99.200 -91.000 TYR 98 0.840 -6.032 4.529 -7.819 -99.200 -91.000 PHE 105 1.000 3.047 -4.616 4.771 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xneA14 MET 1 HA 0.05 -0.03 0.10 -0.75 4.52 3.89 1xneA14 MET 1 HB2 0.03 0.02 0.10 -0.04 2.15 2.25 1xneA14 MET 1 HB3 0.03 -0.10 0.13 -0.04 2.03 2.04 1xneA14 MET 1 HG2 0.04 -0.12 -0.15 -0.04 2.63 2.36 1xneA14 MET 1 HG3 0.05 0.17 0.05 -0.04 2.56 2.78 1xneA14 MET 1 HE3 0.03 -0.03 -0.09 -0.04 2.10 1.98 1xneA14 LYS 2 H 0.11 0.06 0.11 -0.55 8.42 8.15 1xneA14 LYS 2 HA 0.01 0.13 0.71 -0.75 4.32 4.42 1xneA14 LYS 2 HB2 0.25 -0.02 0.06 -0.04 1.87 2.12 1xneA14 LYS 2 HB3 -0.12 0.03 0.01 -0.04 1.79 1.68 1xneA14 LYS 2 HG2 -0.04 -0.02 0.00 -0.04 1.46 1.36 1xneA14 LYS 2 HG3 0.01 0.06 -0.11 -0.04 1.46 1.39 1xneA14 LYS 2 HD2 0.05 0.06 -0.05 -0.04 1.69 1.72 1xneA14 LYS 2 HD3 0.11 -0.01 -0.04 -0.04 1.68 1.70 1xneA14 LYS 2 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1xneA14 LYS 2 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1xneA14 VAL 3 H -0.08 0.15 0.20 -0.55 8.24 7.97 1xneA14 VAL 3 HA 0.14 0.40 1.00 -0.75 4.13 4.92 1xneA14 VAL 3 HB -0.03 -0.02 0.10 -0.04 2.12 2.13 1xneA14 VAL 3 HG13 0.01 -0.03 -0.19 -0.04 0.97 0.72 1xneA14 VAL 3 HG23 0.03 0.04 -0.15 -0.04 0.95 0.83 1xneA14 TYR 4 H 0.23 0.35 0.25 -0.55 8.29 8.57 1xneA14 TYR 4 HA -0.04 0.18 0.97 -0.75 4.56 4.92 1xneA14 TYR 4 HB2 -0.07 -0.03 0.25 -0.04 3.06 3.17 1xneA14 TYR 4 HB3 -0.08 -0.00 0.01 -0.04 2.98 2.87 1xneA14 TYR 4 HD2 -0.03 0.15 -0.13 -0.04 7.15 7.10 1xneA14 TYR 4 HE2 -0.01 -0.00 -0.18 -0.04 6.85 6.62 1xneA14 ARG 5 H -0.03 0.23 0.04 -0.55 8.46 8.15 1xneA14 ARG 5 HA -0.05 0.17 0.72 -0.75 4.34 4.43 1xneA14 ARG 5 HB2 -0.01 0.01 0.18 -0.04 1.90 2.04 1xneA14 ARG 5 HB3 -0.05 0.00 -0.00 -0.04 1.80 1.70 1xneA14 ARG 5 HG2 -0.03 -0.02 -0.07 -0.04 1.67 1.50 1xneA14 ARG 5 HG3 -0.03 -0.01 -0.07 -0.04 1.67 1.53 1xneA14 ARG 5 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.14 1xneA14 ARG 5 HD3 -0.02 0.03 -0.06 -0.04 3.22 3.13 1xneA14 LEU 6 H -0.16 0.61 0.33 -0.55 8.37 8.61 1xneA14 LEU 6 HA -0.04 0.12 0.78 -0.75 4.35 4.46 1xneA14 LEU 6 HB2 -0.51 -0.05 0.03 -0.04 1.64 1.08 1xneA14 LEU 6 HB3 -0.19 0.01 -0.04 -0.04 1.64 1.38 1xneA14 LEU 6 HG -0.21 0.16 -0.08 -0.04 1.64 1.47 1xneA14 LEU 6 HD13 -0.29 -0.00 -0.10 -0.04 0.93 0.50 1xneA14 LEU 6 HD23 0.00 -0.02 -0.37 -0.04 0.89 0.47 1xneA14 TYR 7 H 0.13 0.22 0.15 -0.55 8.29 8.25 1xneA14 TYR 7 HA -0.01 -0.02 0.69 -0.75 4.56 4.47 1xneA14 TYR 7 HB2 -0.02 0.03 0.18 -0.04 3.06 3.21 1xneA14 TYR 7 HB3 0.00 0.01 0.05 -0.04 2.98 3.00 1xneA14 TYR 7 HD2 -0.00 0.03 -0.04 -0.04 7.15 7.10 1xneA14 TYR 7 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.78 1xneA14 LEU 8 H 0.05 0.14 0.27 -0.55 8.37 8.29 1xneA14 LEU 8 HA 0.18 0.23 0.92 -0.75 4.35 4.93 1xneA14 LEU 8 HB2 0.17 -0.00 0.01 -0.04 1.64 1.77 1xneA14 LEU 8 HB3 0.25 -0.05 0.06 -0.04 1.64 1.87 1xneA14 LEU 8 HG 0.26 -0.02 -0.00 -0.04 1.64 1.85 1xneA14 LEU 8 HD13 -0.00 0.03 -0.49 -0.04 0.93 0.43 1xneA14 LEU 8 HD23 0.18 0.02 -0.12 -0.04 0.89 0.93 1xneA14 LYS 9 H 0.10 0.11 0.18 -0.55 8.42 8.26 1xneA14 LYS 9 HA -0.04 0.27 0.75 -0.75 4.32 4.55 1xneA14 LYS 9 HB2 -0.75 0.05 0.18 -0.04 1.87 1.30 1xneA14 LYS 9 HB3 -0.54 -0.16 0.11 -0.04 1.79 1.17 1xneA14 LYS 9 HG2 -0.08 0.02 0.10 -0.04 1.46 1.46 1xneA14 LYS 9 HG3 -0.03 0.07 -0.03 -0.04 1.46 1.43 1xneA14 LYS 9 HD2 -0.00 0.06 0.03 -0.04 1.69 1.73 1xneA14 LYS 9 HD3 -0.26 -0.05 0.05 -0.04 1.68 1.39 1xneA14 LYS 9 HE2 -0.05 -0.03 0.04 -0.04 2.99 2.91 1xneA14 LYS 9 HE3 -0.01 0.04 0.02 -0.04 2.99 3.01 1xneA14 ASP 10 H -0.07 0.24 0.19 -0.55 8.40 8.21 1xneA14 ASP 10 HA 0.00 0.13 0.34 -0.75 4.63 4.35 1xneA14 ASP 10 HB2 -0.03 -0.01 0.18 -0.04 2.71 2.81 1xneA14 ASP 10 HB3 -0.02 0.06 -0.06 -0.04 2.70 2.64 1xneA14 GLU 11 H -0.21 0.04 -0.21 -0.55 8.60 7.67 1xneA14 GLU 11 HA -0.00 0.14 0.38 -0.75 4.29 4.05 1xneA14 GLU 11 HB2 -0.51 -0.09 0.08 -0.04 2.09 1.53 1xneA14 GLU 11 HB3 0.07 0.09 0.00 -0.04 1.99 2.10 1xneA14 GLU 11 HG2 -0.07 -0.06 0.04 -0.04 2.34 2.20 1xneA14 GLU 11 HG3 -0.12 0.02 0.05 -0.04 2.34 2.25 1xneA14 TYR 12 H -0.40 -0.01 -0.16 -0.55 8.29 7.17 1xneA14 TYR 12 HA 0.11 0.16 0.55 -0.75 4.56 4.63 1xneA14 TYR 12 HB2 0.14 -0.03 0.11 -0.04 3.06 3.24 1xneA14 TYR 12 HB3 0.16 0.10 0.06 -0.04 2.98 3.26 1xneA14 TYR 12 HD2 0.10 0.00 -0.06 -0.04 7.15 7.16 1xneA14 TYR 12 HE2 0.08 0.05 0.02 -0.04 6.85 6.96 1xneA14 LEU 13 H 0.13 0.92 0.06 -0.55 8.37 8.94 1xneA14 LEU 13 HA 0.20 0.01 0.31 -0.75 4.35 4.12 1xneA14 LEU 13 HB2 0.14 -0.09 -0.13 -0.04 1.64 1.52 1xneA14 LEU 13 HB3 0.07 0.01 -0.08 -0.04 1.64 1.60 1xneA14 LEU 13 HG 0.06 0.01 -0.33 -0.04 1.64 1.34 1xneA14 LEU 13 HD13 0.13 -0.01 -0.16 -0.04 0.93 0.85 1xneA14 LEU 13 HD23 0.03 -0.00 -0.14 -0.04 0.89 0.74 1xneA14 GLU 14 H 0.07 0.57 -0.37 -0.55 8.60 8.32 1xneA14 GLU 14 HA 0.04 -0.01 0.33 -0.75 4.29 3.89 1xneA14 GLU 14 HB2 0.06 0.23 0.18 -0.04 2.09 2.51 1xneA14 GLU 14 HB3 0.05 -0.04 -0.02 -0.04 1.99 1.93 1xneA14 GLU 14 HG2 0.02 -0.05 0.06 -0.04 2.34 2.33 1xneA14 GLU 14 HG3 0.02 0.02 0.09 -0.04 2.34 2.44 1xneA14 MET 15 H 0.11 0.34 -0.31 -0.55 8.47 8.06 1xneA14 MET 15 HA 0.05 0.01 0.43 -0.75 4.52 4.27 1xneA14 MET 15 HB2 0.14 0.20 0.19 -0.04 2.15 2.64 1xneA14 MET 15 HB3 0.09 -0.04 0.06 -0.04 2.03 2.09 1xneA14 MET 15 HG2 0.10 -0.04 0.09 -0.04 2.63 2.74 1xneA14 MET 15 HG3 0.11 0.01 0.15 -0.04 2.56 2.79 1xneA14 MET 15 HE3 0.13 -0.03 0.04 -0.04 2.10 2.20 1xneA14 VAL 16 H 0.08 0.35 -0.12 -0.55 8.24 8.00 1xneA14 VAL 16 HA -0.01 0.01 0.40 -0.75 4.13 3.77 1xneA14 VAL 16 HB -0.05 0.12 0.13 -0.04 2.12 2.29 1xneA14 VAL 16 HG13 -0.52 -0.00 -0.07 -0.04 0.97 0.34 1xneA14 VAL 16 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.85 1xneA14 LYS 17 H 0.02 0.49 -0.23 -0.55 8.42 8.14 1xneA14 LYS 17 HA -0.01 0.03 0.40 -0.75 4.32 3.99 1xneA14 LYS 17 HB2 0.02 0.02 0.11 -0.04 1.87 1.98 1xneA14 LYS 17 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.75 1xneA14 LYS 17 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.40 1xneA14 LYS 17 HG3 0.01 -0.06 -0.04 -0.04 1.46 1.33 1xneA14 LYS 17 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 1xneA14 LYS 17 HD3 0.00 0.05 0.01 -0.04 1.68 1.70 1xneA14 LYS 17 HE2 0.00 0.03 0.00 -0.04 2.99 2.98 1xneA14 LYS 17 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1xneA14 SER 18 H 0.01 0.43 -0.08 -0.55 8.46 8.28 1xneA14 SER 18 HA 0.00 -0.01 0.41 -0.75 4.49 4.14 1xneA14 SER 18 HB2 0.01 -0.05 0.12 -0.04 3.95 3.98 1xneA14 SER 18 HB3 0.02 0.03 0.18 -0.04 3.93 4.11 1xneA14 GLY 19 H -0.02 0.34 -0.28 -0.55 8.43 7.92 1xneA14 GLY 19 HA2 -0.06 0.11 0.27 -0.51 4.01 3.83 1xneA14 GLY 19 HA3 -0.04 0.14 0.77 -0.51 4.01 4.37 1xneA14 LYS 20 H -0.01 0.12 -0.03 -0.55 8.42 7.94 1xneA14 LYS 20 HA -0.03 0.06 0.40 -0.75 4.32 3.99 1xneA14 LYS 20 HB2 0.02 -0.04 0.13 -0.04 1.87 1.93 1xneA14 LYS 20 HB3 0.01 0.08 -0.04 -0.04 1.79 1.80 1xneA14 LYS 20 HG2 -0.01 0.02 -0.08 -0.04 1.46 1.35 1xneA14 LYS 20 HG3 0.01 -0.04 0.00 -0.04 1.46 1.39 1xneA14 LYS 20 HD2 0.02 -0.00 0.01 -0.04 1.69 1.67 1xneA14 LYS 20 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.65 1xneA14 LYS 20 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1xneA14 LYS 20 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1xneA14 LYS 21 H -0.01 0.07 -0.24 -0.55 8.42 7.69 1xneA14 LYS 21 HA -0.02 0.18 0.38 -0.75 4.32 4.11 1xneA14 LYS 21 HB2 0.06 -0.11 -0.18 -0.04 1.87 1.59 1xneA14 LYS 21 HB3 0.11 -0.01 -0.07 -0.04 1.79 1.77 1xneA14 LYS 21 HG2 0.28 -0.04 -0.16 -0.04 1.46 1.51 1xneA14 LYS 21 HG3 0.09 0.16 0.01 -0.04 1.46 1.68 1xneA14 LYS 21 HD2 0.16 0.09 0.02 -0.04 1.69 1.92 1xneA14 LYS 21 HD3 0.16 -0.07 -0.03 -0.04 1.68 1.70 1xneA14 LYS 21 HE2 0.33 -0.09 -0.11 -0.04 2.99 3.08 1xneA14 LYS 21 HE3 0.32 0.02 -0.09 -0.04 2.99 3.21 1xneA14 ARG 22 H -0.12 0.00 0.12 -0.55 8.46 7.90 1xneA14 ARG 22 HA -0.96 0.28 0.85 -0.75 4.34 3.76 1xneA14 ARG 22 HB2 -0.20 0.16 -0.15 -0.04 1.90 1.67 1xneA14 ARG 22 HB3 -0.18 -0.12 0.00 -0.04 1.80 1.46 1xneA14 ARG 22 HG2 -0.18 -0.10 0.01 -0.04 1.67 1.36 1xneA14 ARG 22 HG3 -0.34 0.03 0.17 -0.04 1.67 1.48 1xneA14 ARG 22 HD2 -0.35 -0.04 0.28 -0.04 3.22 3.07 1xneA14 ARG 22 HD3 -0.38 0.27 0.06 -0.04 3.22 3.13 1xneA14 ILE 23 H -0.09 0.05 0.10 -0.55 8.25 7.76 1xneA14 ILE 23 HA 0.03 0.43 0.99 -0.75 4.18 4.87 1xneA14 ILE 23 HB -0.04 -0.07 0.07 -0.04 1.89 1.82 1xneA14 ILE 23 HG12 -0.01 0.01 -0.08 -0.04 1.49 1.37 1xneA14 ILE 23 HG13 -0.05 0.05 -0.20 -0.04 1.21 0.97 1xneA14 ILE 23 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.68 1xneA14 ILE 23 HD13 -0.05 -0.01 -0.02 -0.04 0.88 0.76 1xneA14 GLU 24 H 0.13 0.83 0.33 -0.55 8.60 9.35 1xneA14 GLU 24 HA 0.11 0.17 0.96 -0.75 4.29 4.77 1xneA14 GLU 24 HB2 0.31 0.05 -0.11 -0.04 2.09 2.30 1xneA14 GLU 24 HB3 0.11 -0.05 0.09 -0.04 1.99 2.10 1xneA14 GLU 24 HG2 0.18 0.01 -0.10 -0.04 2.34 2.39 1xneA14 GLU 24 HG3 0.05 -0.04 -0.14 -0.04 2.34 2.17 1xneA14 VAL 25 H 0.02 0.24 0.09 -0.55 8.24 8.04 1xneA14 VAL 25 HA -0.00 0.51 1.06 -0.75 4.13 4.95 1xneA14 VAL 25 HB 0.17 -0.02 -0.04 -0.04 2.12 2.18 1xneA14 VAL 25 HG13 0.07 0.02 -0.19 -0.04 0.97 0.83 1xneA14 VAL 25 HG23 0.01 0.01 0.08 -0.04 0.95 1.01 1xneA14 ARG 26 H -0.05 0.46 0.20 -0.55 8.46 8.51 1xneA14 ARG 26 HA -0.07 0.11 0.49 -0.75 4.34 4.12 1xneA14 ARG 26 HB2 0.05 0.05 -0.41 -0.04 1.90 1.55 1xneA14 ARG 26 HB3 0.07 0.06 -0.16 -0.04 1.80 1.73 1xneA14 ARG 26 HG2 0.19 -0.03 0.07 -0.04 1.67 1.86 1xneA14 ARG 26 HG3 0.12 -0.03 0.18 -0.04 1.67 1.91 1xneA14 ARG 26 HD2 0.12 0.04 0.03 -0.04 3.22 3.36 1xneA14 ARG 26 HD3 0.08 0.00 -0.06 -0.04 3.22 3.20 1xneA14 VAL 27 H 0.07 0.15 0.12 -0.55 8.24 8.04 1xneA14 VAL 27 HA -0.14 -0.06 0.40 -0.75 4.13 3.57 1xneA14 VAL 27 HB -0.22 0.01 0.13 -0.04 2.12 2.00 1xneA14 VAL 27 HG13 -0.91 0.03 -0.14 -0.04 0.97 -0.09 1xneA14 VAL 27 HG23 0.06 0.02 0.09 -0.04 0.95 1.07 1xneA14 ALA 28 H -0.15 0.08 0.15 -0.55 8.40 7.93 1xneA14 ALA 28 HA -0.03 0.15 0.54 -0.75 4.34 4.24 1xneA14 ALA 28 HB3 -0.07 0.01 0.18 -0.04 1.41 1.48 1xneA14 TYR 29 H 0.11 0.68 -0.18 -0.55 8.29 8.35 1xneA14 TYR 29 HA 0.00 0.14 0.30 -0.75 4.56 4.25 1xneA14 TYR 29 HB2 0.00 0.05 0.07 -0.04 3.06 3.14 1xneA14 TYR 29 HB3 0.01 -0.16 0.03 -0.04 2.98 2.83 1xneA14 TYR 29 HD2 0.01 0.09 0.04 -0.04 7.15 7.25 1xneA14 TYR 29 HE2 0.03 0.01 0.02 -0.04 6.85 6.86 1xneA14 PRO 30 HA 0.06 0.18 0.53 -0.51 4.44 4.70 1xneA14 PRO 30 HB2 0.06 0.06 0.03 -0.04 2.28 2.39 1xneA14 PRO 30 HB3 0.05 0.08 0.11 -0.04 2.02 2.21 1xneA14 PRO 30 HG2 0.10 0.05 0.04 -0.04 2.03 2.18 1xneA14 PRO 30 HG3 0.08 0.08 0.08 -0.04 2.03 2.22 1xneA14 PRO 30 HD2 0.32 0.07 0.20 -0.04 3.68 4.23 1xneA14 PRO 30 HD3 0.17 0.17 0.20 -0.04 3.65 4.15 1xneA14 GLN 31 H 0.14 0.06 -0.32 -0.55 8.47 7.81 1xneA14 GLN 31 HA 0.12 0.28 0.79 -0.75 4.36 4.80 1xneA14 GLN 31 HB2 0.04 -0.00 -0.01 -0.04 2.15 2.13 1xneA14 GLN 31 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.97 1xneA14 GLN 31 HG2 0.11 0.05 0.15 -0.04 2.40 2.67 1xneA14 GLN 31 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 1xneA14 GLN 31 HE21 0.10 0.02 -0.15 -0.04 6.97 6.90 1xneA14 GLN 31 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.61 1xneA14 LEU 32 H 0.10 0.14 -0.52 -0.55 8.37 7.54 1xneA14 LEU 32 HA -0.08 0.23 0.75 -0.75 4.35 4.49 1xneA14 LEU 32 HB2 0.11 -0.04 0.03 -0.04 1.64 1.69 1xneA14 LEU 32 HB3 -0.01 0.06 -0.07 -0.04 1.64 1.58 1xneA14 LEU 32 HG 0.04 -0.10 -0.65 -0.04 1.64 0.89 1xneA14 LEU 32 HD13 0.06 0.01 -0.08 -0.04 0.93 0.88 1xneA14 LEU 32 HD23 -0.02 0.03 -0.06 -0.04 0.89 0.80 1xneA14 LYS 33 H 0.05 0.70 0.06 -0.55 8.42 8.67 1xneA14 LYS 33 HA -0.03 0.03 0.31 -0.75 4.32 3.88 1xneA14 LYS 33 HB2 -0.02 -0.04 0.06 -0.04 1.87 1.82 1xneA14 LYS 33 HB3 -0.00 -0.07 -0.11 -0.04 1.79 1.57 1xneA14 LYS 33 HG2 0.01 0.03 -0.19 -0.04 1.46 1.27 1xneA14 LYS 33 HG3 0.03 -0.22 0.00 -0.04 1.46 1.22 1xneA14 LYS 33 HD2 -0.00 0.06 -0.49 -0.04 1.69 1.22 1xneA14 LYS 33 HD3 -0.02 -0.03 -0.09 -0.04 1.68 1.50 1xneA14 LYS 33 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.86 1xneA14 LYS 33 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 1xneA14 ASP 34 H 0.03 -0.05 -0.63 -0.55 8.40 7.20 1xneA14 ASP 34 HA 0.01 0.03 0.26 -0.75 4.63 4.18 1xneA14 ASP 34 HB2 0.08 0.07 -0.09 -0.04 2.71 2.74 1xneA14 ASP 34 HB3 0.13 -0.00 -0.26 -0.04 2.70 2.53 1xneA14 ILE 35 H -0.12 0.58 -0.52 -0.55 8.25 7.64 1xneA14 ILE 35 HA -0.19 -0.07 0.25 -0.75 4.18 3.43 1xneA14 ILE 35 HB -0.45 0.03 0.07 -0.04 1.89 1.50 1xneA14 ILE 35 HG12 -0.21 -0.04 -0.13 -0.04 1.49 1.06 1xneA14 ILE 35 HG13 -0.22 -0.10 0.06 -0.04 1.21 0.91 1xneA14 ILE 35 HG23 -0.11 -0.05 -0.19 -0.04 0.93 0.54 1xneA14 ILE 35 HD13 -1.06 -0.01 -0.10 -0.04 0.88 -0.33 1xneA14 LYS 36 H -0.06 0.19 0.18 -0.55 8.42 8.17 1xneA14 LYS 36 HA -0.03 0.05 0.39 -0.75 4.32 3.98 1xneA14 LYS 36 HB2 -0.01 -0.12 0.15 -0.04 1.87 1.85 1xneA14 LYS 36 HB3 -0.01 0.27 -0.06 -0.04 1.79 1.94 1xneA14 LYS 36 HG2 0.01 -0.10 -0.13 -0.04 1.46 1.20 1xneA14 LYS 36 HG3 0.01 0.11 -0.19 -0.04 1.46 1.35 1xneA14 LYS 36 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 1xneA14 LYS 36 HD3 0.02 0.07 -0.06 -0.04 1.68 1.67 1xneA14 LYS 36 HE2 0.02 0.06 -0.05 -0.04 2.99 2.98 1xneA14 LYS 36 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 1xneA14 ARG 37 H -0.00 0.12 0.09 -0.55 8.46 8.12 1xneA14 ARG 37 HA 0.01 0.09 0.31 -0.75 4.34 4.00 1xneA14 ARG 37 HB2 0.00 -0.04 0.02 -0.04 1.90 1.84 1xneA14 ARG 37 HB3 0.00 -0.04 0.11 -0.04 1.80 1.84 1xneA14 ARG 37 HG2 0.01 0.06 0.06 -0.04 1.67 1.76 1xneA14 ARG 37 HG3 0.01 0.22 0.04 -0.04 1.67 1.90 1xneA14 ARG 37 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.10 1xneA14 ARG 37 HD3 0.01 -0.01 -0.16 -0.04 3.22 3.02 1xneA14 GLY 38 H 0.03 0.33 0.30 -0.55 8.43 8.54 1xneA14 GLY 38 HA2 0.02 -0.00 0.42 -0.51 4.01 3.94 1xneA14 GLY 38 HA3 0.02 0.16 0.83 -0.51 4.01 4.51 1xneA14 ASP 39 H 0.03 0.30 -0.06 -0.55 8.40 8.12 1xneA14 ASP 39 HA 0.07 0.06 0.60 -0.75 4.63 4.60 1xneA14 ASP 39 HB2 0.00 0.15 0.18 -0.04 2.71 3.00 1xneA14 ASP 39 HB3 0.07 0.05 0.16 -0.04 2.70 2.94 1xneA14 LYS 40 H 0.14 0.84 0.37 -0.55 8.42 9.21 1xneA14 LYS 40 HA 0.07 0.21 1.05 -0.75 4.32 4.89 1xneA14 LYS 40 HB2 0.06 0.06 -0.10 -0.04 1.87 1.85 1xneA14 LYS 40 HB3 0.07 0.02 -0.07 -0.04 1.79 1.77 1xneA14 LYS 40 HG2 0.06 -0.16 -0.23 -0.04 1.46 1.08 1xneA14 LYS 40 HG3 0.07 0.13 0.12 -0.04 1.46 1.74 1xneA14 LYS 40 HD2 0.05 -0.09 -0.07 -0.04 1.69 1.54 1xneA14 LYS 40 HD3 0.05 0.05 -0.08 -0.04 1.68 1.65 1xneA14 LYS 40 HE2 0.04 0.07 -0.09 -0.04 2.99 2.96 1xneA14 LYS 40 HE3 0.03 -0.06 -0.11 -0.04 2.99 2.81 1xneA14 ILE 41 H 0.07 0.91 0.35 -0.55 8.25 9.03 1xneA14 ILE 41 HA 0.08 0.02 1.07 -0.75 4.18 4.60 1xneA14 ILE 41 HB -0.02 -0.01 -0.06 -0.04 1.89 1.76 1xneA14 ILE 41 HG12 -0.16 0.02 -0.04 -0.04 1.49 1.27 1xneA14 ILE 41 HG13 -0.07 -0.02 -0.62 -0.04 1.21 0.46 1xneA14 ILE 41 HG23 -0.22 0.03 -0.17 -0.04 0.93 0.53 1xneA14 ILE 41 HD13 -0.14 -0.00 -0.20 -0.04 0.88 0.50 1xneA14 ILE 42 H 0.02 0.56 0.13 -0.55 8.25 8.41 1xneA14 ILE 42 HA 0.10 0.28 0.94 -0.75 4.18 4.75 1xneA14 ILE 42 HB -0.01 -0.10 -0.00 -0.04 1.89 1.73 1xneA14 ILE 42 HG12 0.03 -0.08 -0.25 -0.04 1.49 1.16 1xneA14 ILE 42 HG13 0.01 0.06 -0.18 -0.04 1.21 1.05 1xneA14 ILE 42 HG23 0.01 -0.04 -0.35 -0.04 0.93 0.52 1xneA14 ILE 42 HD13 0.05 0.01 -0.34 -0.04 0.88 0.55 1xneA14 PHE 43 H 0.32 0.83 0.25 -0.55 8.34 9.18 1xneA14 PHE 43 HA -0.07 0.21 0.79 -0.75 4.62 4.80 1xneA14 PHE 43 HB2 -0.03 0.17 0.19 -0.04 3.15 3.44 1xneA14 PHE 43 HB3 -0.02 -0.06 -0.02 -0.04 3.06 2.92 1xneA14 PHE 43 HD2 -0.09 -0.00 -0.15 -0.04 7.28 7.00 1xneA14 PHE 43 HE2 -0.46 -0.01 -0.17 -0.04 7.38 6.70 1xneA14 PHE 43 HZ -0.69 0.02 -0.20 -0.04 7.32 6.42 1xneA14 ASN 44 H -0.11 0.93 0.47 -0.55 8.53 9.27 1xneA14 ASN 44 HA -0.33 -0.08 0.42 -0.75 4.76 4.01 1xneA14 ASN 44 HB2 0.01 0.18 -0.26 -0.04 2.88 2.77 1xneA14 ASN 44 HB3 -0.08 0.04 0.14 -0.04 2.79 2.85 1xneA14 ASN 44 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.98 1xneA14 ASN 44 HD22 0.05 0.02 -0.16 -0.04 7.74 7.61 1xneA14 ASP 45 H -0.14 0.13 -0.95 -0.55 8.40 6.89 1xneA14 ASP 45 HA -0.08 -0.04 0.02 -0.75 4.63 3.78 1xneA14 ASP 45 HB2 -0.20 -0.05 -0.16 -0.04 2.71 2.26 1xneA14 ASP 45 HB3 -0.30 0.16 -0.21 -0.04 2.70 2.30 1xneA14 LEU 46 H -0.01 0.05 -0.30 -0.55 8.37 7.56 1xneA14 LEU 46 HA -0.01 0.08 0.46 -0.75 4.35 4.13 1xneA14 LEU 46 HB2 -0.03 0.21 -0.16 -0.04 1.64 1.62 1xneA14 LEU 46 HB3 -0.01 -0.02 -0.15 -0.04 1.64 1.42 1xneA14 LEU 46 HG 0.00 0.00 -0.21 -0.04 1.64 1.39 1xneA14 LEU 46 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.93 1xneA14 LEU 46 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 1xneA14 ILE 47 H 0.04 0.40 0.12 -0.55 8.25 8.26 1xneA14 ILE 47 HA 0.03 0.28 0.96 -0.75 4.18 4.69 1xneA14 ILE 47 HB 0.05 -0.06 0.15 -0.04 1.89 1.99 1xneA14 ILE 47 HG12 0.01 0.06 -0.04 -0.04 1.49 1.48 1xneA14 ILE 47 HG13 0.02 -0.04 -0.30 -0.04 1.21 0.84 1xneA14 ILE 47 HG23 0.00 0.05 -0.12 -0.04 0.93 0.82 1xneA14 ILE 47 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.78 1xneA14 PRO 48 HA 0.08 0.04 0.58 -0.51 4.44 4.63 1xneA14 PRO 48 HB2 0.05 0.04 -0.01 -0.04 2.28 2.32 1xneA14 PRO 48 HB3 0.04 -0.02 0.01 -0.04 2.02 2.01 1xneA14 PRO 48 HG2 0.03 0.11 0.10 -0.04 2.03 2.23 1xneA14 PRO 48 HG3 0.02 0.04 0.05 -0.04 2.03 2.11 1xneA14 PRO 48 HD2 0.03 0.12 0.28 -0.04 3.68 4.06 1xneA14 PRO 48 HD3 0.02 0.41 0.26 -0.04 3.65 4.31 1xneA14 ALA 49 H 0.09 0.23 0.29 -0.55 8.40 8.46 1xneA14 ALA 49 HA 0.12 0.04 0.71 -0.75 4.34 4.46 1xneA14 ALA 49 HB3 0.13 0.03 -0.14 -0.04 1.41 1.39 1xneA14 GLU 50 H 0.15 0.69 0.21 -0.55 8.60 9.10 1xneA14 GLU 50 HA 0.08 0.25 1.15 -0.75 4.29 5.02 1xneA14 GLU 50 HB2 0.06 -0.01 0.03 -0.04 2.09 2.13 1xneA14 GLU 50 HB3 0.06 0.08 0.12 -0.04 1.99 2.22 1xneA14 GLU 50 HG2 0.05 -0.05 -0.33 -0.04 2.34 1.97 1xneA14 GLU 50 HG3 0.05 0.06 0.03 -0.04 2.34 2.44 1xneA14 VAL 51 H 0.06 0.51 0.16 -0.55 8.24 8.42 1xneA14 VAL 51 HA 0.13 0.12 0.68 -0.75 4.13 4.31 1xneA14 VAL 51 HB 0.03 -0.14 0.18 -0.04 2.12 2.15 1xneA14 VAL 51 HG13 0.02 -0.01 -0.38 -0.04 0.97 0.56 1xneA14 VAL 51 HG23 0.00 -0.06 -0.20 -0.04 0.95 0.65 1xneA14 VAL 52 H 0.07 0.43 0.21 -0.55 8.24 8.41 1xneA14 VAL 52 HA 0.02 0.13 0.69 -0.75 4.13 4.22 1xneA14 VAL 52 HB -0.00 -0.04 -0.11 -0.04 2.12 1.93 1xneA14 VAL 52 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.87 1xneA14 VAL 52 HG23 0.00 0.01 -0.21 -0.04 0.95 0.71 1xneA14 GLU 53 H 0.03 0.44 0.21 -0.55 8.60 8.73 1xneA14 GLU 53 HA 0.00 0.07 0.47 -0.75 4.29 4.08 1xneA14 GLU 53 HB2 -0.00 0.01 -0.40 -0.04 2.09 1.66 1xneA14 GLU 53 HB3 -0.01 -0.01 -0.12 -0.04 1.99 1.81 1xneA14 GLU 53 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 1xneA14 GLU 53 HG3 -0.01 -0.00 0.16 -0.04 2.34 2.44 1xneA14 VAL 54 H -0.02 0.24 0.22 -0.55 8.24 8.14 1xneA14 VAL 54 HA -0.01 0.17 1.12 -0.75 4.13 4.65 1xneA14 VAL 54 HB -0.02 -0.07 -0.17 -0.04 2.12 1.82 1xneA14 VAL 54 HG13 -0.03 -0.01 0.03 -0.04 0.97 0.92 1xneA14 VAL 54 HG23 -0.04 0.04 -0.04 -0.04 0.95 0.88 1xneA14 LYS 55 H -0.04 0.87 0.42 -0.55 8.42 9.11 1xneA14 LYS 55 HA -0.13 0.13 0.84 -0.75 4.32 4.41 1xneA14 LYS 55 HB2 -0.04 0.01 -0.14 -0.04 1.87 1.66 1xneA14 LYS 55 HB3 -0.10 -0.08 -0.04 -0.04 1.79 1.52 1xneA14 LYS 55 HG2 -0.11 0.13 0.17 -0.04 1.46 1.61 1xneA14 LYS 55 HG3 -0.06 -0.01 -0.05 -0.04 1.46 1.30 1xneA14 LYS 55 HD2 -0.26 -0.04 -0.02 -0.04 1.69 1.33 1xneA14 LYS 55 HD3 -0.58 0.01 0.07 -0.04 1.68 1.13 1xneA14 LYS 55 HE2 -0.17 0.03 0.11 -0.04 2.99 2.92 1xneA14 LYS 55 HE3 -0.13 -0.02 0.04 -0.04 2.99 2.84 1xneA14 LYS 56 H -0.29 0.28 0.24 -0.55 8.42 8.09 1xneA14 LYS 56 HA -0.11 0.12 1.04 -0.75 4.32 4.62 1xneA14 LYS 56 HB2 -0.09 0.03 -0.10 -0.04 1.87 1.67 1xneA14 LYS 56 HB3 -0.12 -0.02 0.07 -0.04 1.79 1.68 1xneA14 LYS 56 HG2 -0.07 0.04 0.01 -0.04 1.46 1.40 1xneA14 LYS 56 HG3 -0.08 0.09 0.27 -0.04 1.46 1.70 1xneA14 LYS 56 HD2 -0.06 0.01 0.03 -0.04 1.69 1.63 1xneA14 LYS 56 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 1xneA14 LYS 56 HE2 -0.06 0.06 0.08 -0.04 2.99 3.02 1xneA14 LYS 56 HE3 -0.06 -0.03 0.06 -0.04 2.99 2.92 1xneA14 TYR 57 H -0.01 0.61 0.31 -0.55 8.29 8.64 1xneA14 TYR 57 HA -0.04 0.15 0.72 -0.75 4.56 4.64 1xneA14 TYR 57 HB2 -0.06 0.02 -0.15 -0.04 3.06 2.83 1xneA14 TYR 57 HB3 -0.05 -0.11 0.06 -0.04 2.98 2.84 1xneA14 TYR 57 HD2 -0.02 -0.04 -0.05 -0.04 7.15 6.99 1xneA14 TYR 57 HE2 0.00 0.00 -0.04 -0.04 6.85 6.77 1xneA14 GLU 58 H 0.15 0.02 0.16 -0.55 8.60 8.39 1xneA14 GLU 58 HA -0.01 0.27 0.99 -0.75 4.29 4.79 1xneA14 GLU 58 HB2 0.03 -0.10 0.19 -0.04 2.09 2.17 1xneA14 GLU 58 HB3 0.00 0.03 0.02 -0.04 1.99 2.01 1xneA14 GLU 58 HG2 0.01 0.09 -0.14 -0.04 2.34 2.27 1xneA14 GLU 58 HG3 0.04 -0.01 -0.03 -0.04 2.34 2.30 1xneA14 THR 59 H -0.02 0.01 0.18 -0.55 8.28 7.91 1xneA14 THR 59 HA -0.03 0.30 0.79 -0.75 4.39 4.70 1xneA14 THR 59 HB -0.01 0.03 0.12 -0.04 4.32 4.42 1xneA14 THR 59 HG23 -0.01 0.03 0.03 -0.04 1.22 1.23 1xneA14 PHE 60 H 0.07 0.26 0.16 -0.55 8.34 8.28 1xneA14 PHE 60 HA -0.13 0.12 0.43 -0.75 4.62 4.28 1xneA14 PHE 60 HB2 -0.14 0.08 0.15 -0.04 3.15 3.19 1xneA14 PHE 60 HB3 -0.15 0.03 -0.06 -0.04 3.06 2.83 1xneA14 PHE 60 HD2 -0.28 -0.04 0.03 -0.04 7.28 6.94 1xneA14 PHE 60 HE2 -0.86 -0.02 -0.06 -0.04 7.38 6.40 1xneA14 PHE 60 HZ -0.92 0.01 -0.12 -0.04 7.32 6.25 1xneA14 ARG 61 H 0.02 0.10 -0.06 -0.55 8.46 7.98 1xneA14 ARG 61 HA -0.19 0.14 0.29 -0.75 4.34 3.82 1xneA14 ARG 61 HB2 -0.06 0.05 0.08 -0.04 1.90 1.93 1xneA14 ARG 61 HB3 -0.03 -0.06 0.02 -0.04 1.80 1.69 1xneA14 ARG 61 HG2 -0.11 0.03 -0.01 -0.04 1.67 1.53 1xneA14 ARG 61 HG3 0.01 0.03 -0.04 -0.04 1.67 1.62 1xneA14 ARG 61 HD2 -0.02 -0.05 -0.42 -0.04 3.22 2.68 1xneA14 ARG 61 HD3 0.06 0.01 -0.39 -0.04 3.22 2.86 1xneA14 GLN 62 H -0.09 0.08 -0.49 -0.55 8.47 7.42 1xneA14 GLN 62 HA -0.14 0.11 0.39 -0.75 4.36 3.97 1xneA14 GLN 62 HB2 -0.23 -0.08 0.08 -0.04 2.15 1.87 1xneA14 GLN 62 HB3 -0.75 0.07 -0.04 -0.04 2.02 1.25 1xneA14 GLN 62 HG2 -0.20 0.02 0.05 -0.04 2.40 2.24 1xneA14 GLN 62 HG3 -0.22 -0.01 0.03 -0.04 2.39 2.15 1xneA14 GLN 62 HE21 -0.44 -0.09 0.09 -0.04 6.97 6.49 1xneA14 GLN 62 HE22 -0.47 0.05 -0.04 -0.04 7.69 7.18 1xneA14 VAL 63 H -0.05 0.26 -0.31 -0.55 8.24 7.58 1xneA14 VAL 63 HA 0.05 -0.01 0.37 -0.75 4.13 3.78 1xneA14 VAL 63 HB 0.26 0.22 0.11 -0.04 2.12 2.67 1xneA14 VAL 63 HG13 0.15 0.00 -0.17 -0.04 0.97 0.91 1xneA14 VAL 63 HG23 0.11 -0.02 -0.15 -0.04 0.95 0.85 1xneA14 LEU 64 H -0.03 0.29 -0.48 -0.55 8.37 7.60 1xneA14 LEU 64 HA 0.03 0.20 0.44 -0.75 4.35 4.27 1xneA14 LEU 64 HB2 -0.25 0.04 0.06 -0.04 1.64 1.46 1xneA14 LEU 64 HB3 -0.12 -0.07 -0.01 -0.04 1.64 1.40 1xneA14 LEU 64 HG -0.05 0.01 -0.10 -0.04 1.64 1.46 1xneA14 LEU 64 HD13 -0.14 0.06 -0.19 -0.04 0.93 0.62 1xneA14 LEU 64 HD23 -0.34 -0.04 -0.12 -0.04 0.89 0.36 1xneA14 ARG 65 H 0.01 0.16 -0.58 -0.55 8.46 7.50 1xneA14 ARG 65 HA 0.14 0.08 0.63 -0.75 4.34 4.43 1xneA14 ARG 65 HB2 -0.04 0.11 0.21 -0.04 1.90 2.14 1xneA14 ARG 65 HB3 0.03 -0.06 0.00 -0.04 1.80 1.73 1xneA14 ARG 65 HG2 0.20 0.09 -0.08 -0.04 1.67 1.84 1xneA14 ARG 65 HG3 0.03 -0.14 -0.05 -0.04 1.67 1.46 1xneA14 ARG 65 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.17 1xneA14 ARG 65 HD3 0.10 0.03 -0.01 -0.04 3.22 3.30 1xneA14 GLU 66 H 0.00 0.36 0.05 -0.55 8.60 8.47 1xneA14 GLU 66 HA 0.06 0.08 0.57 -0.75 4.29 4.24 1xneA14 GLU 66 HB2 0.15 0.02 0.11 -0.04 2.09 2.32 1xneA14 GLU 66 HB3 0.17 -0.00 -0.06 -0.04 1.99 2.06 1xneA14 GLU 66 HG2 0.09 0.02 -0.01 -0.04 2.34 2.40 1xneA14 GLU 66 HG3 0.24 -0.05 -0.01 -0.04 2.34 2.48 1xneA14 GLU 67 H 0.08 0.26 0.04 -0.55 8.60 8.44 1xneA14 GLU 67 HA 0.04 0.09 0.60 -0.75 4.29 4.26 1xneA14 GLU 67 HB2 0.06 0.22 0.10 -0.04 2.09 2.43 1xneA14 GLU 67 HB3 0.02 -0.02 0.02 -0.04 1.99 1.98 1xneA14 GLU 67 HG2 0.05 -0.08 -0.08 -0.04 2.34 2.20 1xneA14 GLU 67 HG3 0.05 0.02 -0.10 -0.04 2.34 2.27 1xneA14 PRO 68 HA 0.04 0.22 0.46 -0.51 4.44 4.65 1xneA14 PRO 68 HB2 0.00 -0.26 0.09 -0.04 2.28 2.08 1xneA14 PRO 68 HB3 0.01 0.11 0.11 -0.04 2.02 2.21 1xneA14 PRO 68 HG2 -0.02 -0.05 0.04 -0.04 2.03 1.96 1xneA14 PRO 68 HG3 -0.01 0.11 0.07 -0.04 2.03 2.16 1xneA14 PRO 68 HD2 -0.00 0.04 0.15 -0.04 3.68 3.83 1xneA14 PRO 68 HD3 0.01 0.23 0.21 -0.04 3.65 4.06 1xneA14 ILE 69 H 0.03 0.04 0.21 -0.55 8.25 7.98 1xneA14 ILE 69 HA 0.00 0.23 0.91 -0.75 4.18 4.57 1xneA14 ILE 69 HB 0.07 -0.00 0.08 -0.04 1.89 2.00 1xneA14 ILE 69 HG12 0.04 -0.01 -0.09 -0.04 1.49 1.39 1xneA14 ILE 69 HG13 0.08 0.15 -0.29 -0.04 1.21 1.11 1xneA14 ILE 69 HG23 0.08 -0.01 -0.15 -0.04 0.93 0.82 1xneA14 ILE 69 HD13 0.17 -0.01 -0.12 -0.04 0.88 0.88 1xneA14 ASP 70 H 0.02 -0.02 0.17 -0.55 8.40 8.03 1xneA14 ASP 70 HA 0.04 0.18 0.43 -0.75 4.63 4.53 1xneA14 ASP 70 HB2 0.01 0.02 -0.01 -0.04 2.71 2.69 1xneA14 ASP 70 HB3 0.02 0.08 0.09 -0.04 2.70 2.84 1xneA14 LYS 71 H -0.01 -0.09 -0.35 -0.55 8.42 7.41 1xneA14 LYS 71 HA -0.02 0.24 0.41 -0.75 4.32 4.20 1xneA14 LYS 71 HB2 -0.04 -0.09 0.01 -0.04 1.87 1.71 1xneA14 LYS 71 HB3 -0.07 -0.01 0.02 -0.04 1.79 1.69 1xneA14 LYS 71 HG2 -0.04 0.14 -0.01 -0.04 1.46 1.50 1xneA14 LYS 71 HG3 -0.02 -0.14 -0.01 -0.04 1.46 1.25 1xneA14 LYS 71 HD2 -0.05 -0.04 -0.00 -0.04 1.69 1.56 1xneA14 LYS 71 HD3 -0.06 0.10 -0.01 -0.04 1.68 1.67 1xneA14 LYS 71 HE2 -0.02 -0.07 0.00 -0.04 2.99 2.86 1xneA14 LYS 71 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 1xneA14 ILE 72 H -0.07 0.04 -0.33 -0.55 8.25 7.34 1xneA14 ILE 72 HA -0.20 0.09 0.38 -0.75 4.18 3.70 1xneA14 ILE 72 HB -0.21 0.02 0.13 -0.04 1.89 1.79 1xneA14 ILE 72 HG12 -0.10 -0.06 -0.01 -0.04 1.49 1.29 1xneA14 ILE 72 HG13 -0.07 0.05 0.02 -0.04 1.21 1.17 1xneA14 ILE 72 HG23 -0.85 -0.02 -0.08 -0.04 0.93 -0.07 1xneA14 ILE 72 HD13 -0.04 -0.04 -0.06 -0.04 0.88 0.70 1xneA14 PHE 73 H 0.00 0.72 -0.23 -0.55 8.34 8.28 1xneA14 PHE 73 HA 0.00 0.20 0.85 -0.75 4.62 4.92 1xneA14 PHE 73 HB2 -0.04 0.03 0.03 -0.04 3.15 3.13 1xneA14 PHE 73 HB3 -0.04 -0.18 -0.02 -0.04 3.06 2.78 1xneA14 PHE 73 HD2 -0.08 0.01 0.02 -0.04 7.28 7.19 1xneA14 PHE 73 HE2 -0.26 -0.02 -0.03 -0.04 7.38 7.03 1xneA14 PHE 73 HZ -0.01 -0.00 -0.03 -0.04 7.32 7.24 1xneA14 PRO 74 HA 0.06 0.28 0.59 -0.51 4.44 4.85 1xneA14 PRO 74 HB2 0.05 0.00 0.00 -0.04 2.28 2.30 1xneA14 PRO 74 HB3 0.05 0.06 0.10 -0.04 2.02 2.19 1xneA14 PRO 74 HG2 0.08 -0.01 0.07 -0.04 2.03 2.13 1xneA14 PRO 74 HG3 0.10 0.03 0.08 -0.04 2.03 2.20 1xneA14 PRO 74 HD2 0.19 -0.01 0.23 -0.04 3.68 4.05 1xneA14 PRO 74 HD3 0.20 0.27 0.18 -0.04 3.65 4.26 1xneA14 ASP 75 H 0.07 0.09 -0.16 -0.55 8.40 7.86 1xneA14 ASP 75 HA 0.01 0.07 0.28 -0.75 4.63 4.23 1xneA14 ASP 75 HB2 -0.07 -0.04 -0.02 -0.04 2.71 2.55 1xneA14 ASP 75 HB3 -0.05 -0.01 -0.18 -0.04 2.70 2.42 1xneA14 LYS 76 H 0.07 0.18 -0.86 -0.55 8.42 7.26 1xneA14 LYS 76 HA 0.06 0.03 0.18 -0.75 4.32 3.83 1xneA14 LYS 76 HB2 0.02 0.11 -0.33 -0.04 1.87 1.63 1xneA14 LYS 76 HB3 0.02 -0.07 0.18 -0.04 1.79 1.88 1xneA14 LYS 76 HG2 0.03 -0.12 0.04 -0.04 1.46 1.37 1xneA14 LYS 76 HG3 0.03 0.15 0.07 -0.04 1.46 1.67 1xneA14 LYS 76 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 1xneA14 LYS 76 HD3 0.02 -0.08 0.04 -0.04 1.68 1.61 1xneA14 LYS 76 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 1xneA14 LYS 76 HE3 0.02 0.21 0.03 -0.04 2.99 3.21 1xneA14 PRO 77 HA -0.01 0.16 0.39 -0.51 4.44 4.47 1xneA14 PRO 77 HB2 -0.04 -0.06 -0.04 -0.04 2.28 2.10 1xneA14 PRO 77 HB3 -0.07 0.03 -0.05 -0.04 2.02 1.89 1xneA14 PRO 77 HG2 0.07 0.04 -0.11 -0.04 2.03 1.99 1xneA14 PRO 77 HG3 -0.03 0.03 -0.10 -0.04 2.03 1.89 1xneA14 PRO 77 HD2 0.10 0.14 -0.04 -0.04 3.68 3.84 1xneA14 PRO 77 HD3 0.09 -0.02 -0.15 -0.04 3.65 3.53 1xneA14 SER 78 H 0.00 0.03 0.15 -0.55 8.46 8.10 1xneA14 SER 78 HA 0.07 0.36 0.90 -0.75 4.49 5.07 1xneA14 SER 78 HB2 0.03 -0.24 0.13 -0.04 3.95 3.83 1xneA14 SER 78 HB3 0.06 0.01 0.14 -0.04 3.93 4.10 1xneA14 PHE 79 H 0.24 0.26 0.14 -0.55 8.34 8.42 1xneA14 PHE 79 HA -0.00 0.15 0.29 -0.75 4.62 4.30 1xneA14 PHE 79 HB2 -0.00 0.01 0.17 -0.04 3.15 3.29 1xneA14 PHE 79 HB3 -0.00 0.01 -0.04 -0.04 3.06 2.99 1xneA14 PHE 79 HD2 -0.00 -0.03 -0.03 -0.04 7.28 7.18 1xneA14 PHE 79 HE2 -0.01 0.12 -0.07 -0.04 7.38 7.38 1xneA14 PHE 79 HZ -0.01 0.06 -0.14 -0.04 7.32 7.19 1xneA14 GLU 80 H 0.13 0.04 -0.29 -0.55 8.60 7.94 1xneA14 GLU 80 HA 0.04 0.18 0.51 -0.75 4.29 4.26 1xneA14 GLU 80 HB2 0.07 -0.00 0.07 -0.04 2.09 2.19 1xneA14 GLU 80 HB3 0.03 0.02 -0.02 -0.04 1.99 1.98 1xneA14 GLU 80 HG2 0.03 0.02 -0.02 -0.04 2.34 2.33 1xneA14 GLU 80 HG3 0.05 0.03 0.03 -0.04 2.34 2.40 1xneA14 LYS 81 H 0.02 0.00 -0.10 -0.55 8.42 7.79 1xneA14 LYS 81 HA -0.02 0.07 0.41 -0.75 4.32 4.02 1xneA14 LYS 81 HB2 -0.01 -0.05 0.19 -0.04 1.87 1.96 1xneA14 LYS 81 HB3 -0.04 -0.01 0.09 -0.04 1.79 1.79 1xneA14 LYS 81 HG2 -0.06 0.02 0.02 -0.04 1.46 1.40 1xneA14 LYS 81 HG3 -0.03 0.01 0.06 -0.04 1.46 1.46 1xneA14 LYS 81 HD2 -0.02 -0.04 0.05 -0.04 1.69 1.63 1xneA14 LYS 81 HD3 -0.04 0.06 -0.00 -0.04 1.68 1.66 1xneA14 LYS 81 HE2 -0.02 0.06 0.00 -0.04 2.99 2.99 1xneA14 LYS 81 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 1xneA14 ALA 82 H -0.03 1.06 -0.12 -0.55 8.40 8.75 1xneA14 ALA 82 HA -0.21 -0.00 0.26 -0.75 4.34 3.64 1xneA14 ALA 82 HB3 -0.07 0.03 -0.11 -0.04 1.41 1.22 1xneA14 LEU 83 H -0.05 0.20 -0.68 -0.55 8.37 7.30 1xneA14 LEU 83 HA 0.02 0.05 0.42 -0.75 4.35 4.08 1xneA14 LEU 83 HB2 -0.04 0.12 0.24 -0.04 1.64 1.92 1xneA14 LEU 83 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 1xneA14 LEU 83 HG -0.03 -0.05 0.01 -0.04 1.64 1.53 1xneA14 LEU 83 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1xneA14 LEU 83 HD23 -0.17 -0.03 -0.05 -0.04 0.89 0.60 1xneA14 LYS 84 H 0.01 0.52 0.04 -0.55 8.42 8.43 1xneA14 LYS 84 HA 0.13 0.04 0.33 -0.75 4.32 4.07 1xneA14 LYS 84 HB2 0.04 -0.01 0.07 -0.04 1.87 1.92 1xneA14 LYS 84 HB3 -0.00 -0.01 0.17 -0.04 1.79 1.90 1xneA14 LYS 84 HG2 0.01 -0.04 -0.26 -0.04 1.46 1.13 1xneA14 LYS 84 HG3 0.05 -0.00 -0.01 -0.04 1.46 1.46 1xneA14 LYS 84 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1xneA14 LYS 84 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 1xneA14 LYS 84 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 1xneA14 LYS 84 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1xneA14 ARG 85 H -0.08 0.99 0.03 -0.55 8.46 8.85 1xneA14 ARG 85 HA -0.09 -0.09 0.32 -0.75 4.34 3.72 1xneA14 ARG 85 HB2 -0.37 0.10 0.04 -0.04 1.90 1.62 1xneA14 ARG 85 HB3 -0.42 -0.03 -0.07 -0.04 1.80 1.24 1xneA14 ARG 85 HG2 -0.13 -0.07 0.03 -0.04 1.67 1.46 1xneA14 ARG 85 HG3 -0.19 -0.09 -0.22 -0.04 1.67 1.13 1xneA14 ARG 85 HD2 -0.27 0.00 -0.02 -0.04 3.22 2.90 1xneA14 ARG 85 HD3 -0.17 -0.03 -0.03 -0.04 3.22 2.96 1xneA14 PHE 86 H -0.05 0.41 -0.56 -0.55 8.34 7.58 1xneA14 PHE 86 HA 0.02 0.01 0.46 -0.75 4.62 4.36 1xneA14 PHE 86 HB2 -0.13 0.20 0.19 -0.04 3.15 3.36 1xneA14 PHE 86 HB3 -0.01 -0.08 0.20 -0.04 3.06 3.13 1xneA14 PHE 86 HD2 -0.32 0.05 -0.03 -0.04 7.28 6.94 1xneA14 PHE 86 HE2 -0.25 -0.03 -0.05 -0.04 7.38 7.01 1xneA14 PHE 86 HZ -0.06 -0.00 -0.04 -0.04 7.32 7.18 1xneA14 HIS 87 H 0.15 0.40 -0.42 -0.55 8.41 8.01 1xneA14 HIS 87 HA 0.17 -0.01 0.36 -0.75 4.63 4.40 1xneA14 HIS 87 HB2 0.14 0.15 0.13 -0.04 3.26 3.65 1xneA14 HIS 87 HB3 0.10 0.06 -0.07 -0.04 3.20 3.24 1xneA14 HIS 87 HD2 0.26 0.03 -0.02 -0.04 6.97 7.19 1xneA14 HIS 87 HE1 0.05 -0.06 -0.06 -0.04 7.75 7.64 1xneA14 ASN 88 H 0.03 0.58 0.11 -0.55 8.53 8.70 1xneA14 ASN 88 HA -0.23 -0.04 0.29 -0.75 4.76 4.03 1xneA14 ASN 88 HB2 -0.03 0.03 0.01 -0.04 2.88 2.86 1xneA14 ASN 88 HB3 -0.02 -0.10 0.07 -0.04 2.79 2.70 1xneA14 ASN 88 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.93 1xneA14 ASN 88 HD22 -0.03 -0.03 -0.03 -0.04 7.74 7.61 1xneA14 MET 89 H 0.05 0.08 -0.03 -0.55 8.47 8.03 1xneA14 MET 89 HA 0.08 -0.08 0.28 -0.75 4.52 4.05 1xneA14 MET 89 HB2 0.27 -0.08 0.07 -0.04 2.15 2.37 1xneA14 MET 89 HB3 0.08 -0.05 0.13 -0.04 2.03 2.15 1xneA14 MET 89 HG2 0.12 0.25 0.09 -0.04 2.63 3.04 1xneA14 MET 89 HG3 0.23 0.07 -0.22 -0.04 2.56 2.60 1xneA14 MET 89 HE3 0.13 -0.02 -0.03 -0.04 2.10 2.14 1xneA14 TYR 90 H 0.12 -0.03 0.13 -0.55 8.29 7.96 1xneA14 TYR 90 HA 0.08 -0.03 0.42 -0.75 4.56 4.28 1xneA14 TYR 90 HB2 0.31 0.02 -0.39 -0.04 3.06 2.96 1xneA14 TYR 90 HB3 0.15 0.04 0.09 -0.04 2.98 3.23 1xneA14 TYR 90 HD2 0.10 -0.00 -0.01 -0.04 7.15 7.20 1xneA14 TYR 90 HE2 0.09 -0.02 0.02 -0.04 6.85 6.89 1xneA14 PRO 91 HA 0.08 0.22 0.56 -0.51 4.44 4.79 1xneA14 PRO 91 HB2 0.04 -0.07 -0.00 -0.04 2.28 2.20 1xneA14 PRO 91 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 1xneA14 PRO 91 HG2 0.01 -0.02 0.10 -0.04 2.03 2.08 1xneA14 PRO 91 HG3 -0.01 0.00 0.06 -0.04 2.03 2.04 1xneA14 PRO 91 HD2 -0.04 0.04 0.21 -0.04 3.68 3.85 1xneA14 PRO 91 HD3 -0.01 0.01 0.14 -0.04 3.65 3.75 1xneA14 LYS 92 H 0.12 0.20 0.05 -0.55 8.42 8.24 1xneA14 LYS 92 HA 0.27 -0.05 0.43 -0.75 4.32 4.22 1xneA14 LYS 92 HB2 0.03 0.16 -0.35 -0.04 1.87 1.67 1xneA14 LYS 92 HB3 -0.07 0.07 0.16 -0.04 1.79 1.91 1xneA14 LYS 92 HG2 -0.05 -0.03 0.07 -0.04 1.46 1.42 1xneA14 LYS 92 HG3 0.08 -0.07 0.06 -0.04 1.46 1.49 1xneA14 LYS 92 HD2 0.02 0.00 0.03 -0.04 1.69 1.71 1xneA14 LYS 92 HD3 -0.01 -0.07 0.04 -0.04 1.68 1.59 1xneA14 LYS 92 HE2 0.14 -0.07 0.12 -0.04 2.99 3.14 1xneA14 LYS 92 HE3 0.08 0.21 0.16 -0.04 2.99 3.39 1xneA14 TRP 93 H 0.34 0.04 0.08 -0.55 7.97 7.88 1xneA14 TRP 93 HA 0.02 -0.03 0.39 -0.75 4.62 4.24 1xneA14 TRP 93 HB2 -0.01 0.14 -0.40 -0.04 3.23 2.91 1xneA14 TRP 93 HB3 0.01 0.04 -0.02 -0.04 3.23 3.22 1xneA14 TRP 93 HD1 0.01 0.02 -0.00 -0.04 7.22 7.20 1xneA14 TRP 93 HE1 0.00 -0.00 0.00 -0.04 10.20 10.16 1xneA14 TRP 93 HE3 -0.01 -0.11 -0.04 -0.04 7.59 7.39 1xneA14 TRP 93 HZ2 0.00 -0.00 0.00 -0.04 7.44 7.40 1xneA14 TRP 93 HZ3 -0.01 0.02 -0.01 -0.04 7.13 7.09 1xneA14 TRP 93 HH2 -0.00 0.00 -0.00 -0.04 7.19 7.15 1xneA14 LYS 94 H 0.04 0.10 0.09 -0.55 8.42 8.09 1xneA14 LYS 94 HA 0.28 0.12 0.47 -0.75 4.32 4.45 1xneA14 LYS 94 HB2 0.03 -0.05 0.16 -0.04 1.87 1.97 1xneA14 LYS 94 HB3 0.07 0.01 0.25 -0.04 1.79 2.07 1xneA14 LYS 94 HG2 0.07 -0.01 0.02 -0.04 1.46 1.51 1xneA14 LYS 94 HG3 0.33 0.06 0.01 -0.04 1.46 1.82 1xneA14 LYS 94 HD2 0.09 0.00 0.00 -0.04 1.69 1.74 1xneA14 LYS 94 HD3 0.04 -0.02 0.04 -0.04 1.68 1.69 1xneA14 LYS 94 HE2 0.12 0.02 -0.01 -0.04 2.99 3.07 1xneA14 LYS 94 HE3 0.11 -0.00 -0.01 -0.04 2.99 3.04 1xneA14 GLU 95 H 0.22 0.71 0.09 -0.55 8.60 9.07 1xneA14 GLU 95 HA 0.10 -0.09 0.44 -0.75 4.29 3.98 1xneA14 GLU 95 HB2 0.07 -0.05 0.02 -0.04 2.09 2.08 1xneA14 GLU 95 HB3 0.11 0.19 -0.00 -0.04 1.99 2.24 1xneA14 GLU 95 HG2 0.19 0.08 -0.19 -0.04 2.34 2.37 1xneA14 GLU 95 HG3 0.05 0.03 0.00 -0.04 2.34 2.39 1xneA14 TYR 96 H 0.18 -0.05 0.18 -0.55 8.29 8.05 1xneA14 TYR 96 HA -0.01 0.29 1.01 -0.75 4.56 5.10 1xneA14 TYR 96 HB2 0.15 0.01 0.03 -0.04 3.06 3.20 1xneA14 TYR 96 HB3 0.08 0.01 -0.04 -0.04 2.98 2.99 1xneA14 TYR 96 HD2 -0.15 -0.05 0.01 -0.04 7.15 6.92 1xneA14 TYR 96 HE2 -0.35 0.15 0.02 -0.04 6.85 6.63 1xneA14 ARG 97 H 0.17 -0.01 0.14 -0.55 8.46 8.21 1xneA14 ARG 97 HA 0.08 -0.03 0.44 -0.75 4.34 4.09 1xneA14 ARG 97 HB2 0.05 0.06 -0.43 -0.04 1.90 1.54 1xneA14 ARG 97 HB3 0.04 0.10 0.16 -0.04 1.80 2.07 1xneA14 ARG 97 HG2 0.04 -0.07 0.06 -0.04 1.67 1.66 1xneA14 ARG 97 HG3 0.02 -0.01 -0.03 -0.04 1.67 1.61 1xneA14 ARG 97 HD2 0.00 0.02 -0.00 -0.04 3.22 3.20 1xneA14 ARG 97 HD3 0.01 0.05 0.04 -0.04 3.22 3.28 1xneA14 TYR 98 H 0.15 0.71 0.21 -0.55 8.29 8.81 1xneA14 TYR 98 HA 0.04 -0.03 0.34 -0.75 4.56 4.16 1xneA14 TYR 98 HB2 -0.00 -0.04 -0.77 -0.04 3.06 2.20 1xneA14 TYR 98 HB3 -0.17 0.16 0.06 -0.04 2.98 2.99 1xneA14 TYR 98 HD2 -0.14 -0.05 0.00 -0.04 7.15 6.92 1xneA14 TYR 98 HE2 -0.12 -0.03 -0.03 -0.04 6.85 6.64 1xneA14 GLY 99 H 0.10 0.02 0.10 -0.55 8.43 8.09 1xneA14 GLY 99 HA2 -0.14 0.25 0.73 -0.51 4.01 4.35 1xneA14 GLY 99 HA3 -0.16 -0.18 0.28 -0.51 4.01 3.44 1xneA14 VAL 100 H -0.22 0.14 -0.02 -0.55 8.24 7.59 1xneA14 VAL 100 HA -0.64 0.12 0.53 -0.75 4.13 3.39 1xneA14 VAL 100 HB -0.19 0.16 -0.20 -0.04 2.12 1.84 1xneA14 VAL 100 HG13 -0.02 -0.02 -0.38 -0.04 0.97 0.50 1xneA14 VAL 100 HG23 -0.62 -0.00 -0.50 -0.04 0.95 -0.21 1xneA14 LEU 101 H -0.21 0.22 0.00 -0.55 8.37 7.83 1xneA14 LEU 101 HA -0.07 0.17 1.12 -0.75 4.35 4.81 1xneA14 LEU 101 HB2 -0.09 -0.18 -0.01 -0.04 1.64 1.32 1xneA14 LEU 101 HB3 -0.06 0.07 0.10 -0.04 1.64 1.71 1xneA14 LEU 101 HG -0.05 0.17 0.01 -0.04 1.64 1.73 1xneA14 LEU 101 HD13 -0.07 -0.02 0.09 -0.04 0.93 0.90 1xneA14 LEU 101 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 1xneA14 ALA 102 H -0.03 0.63 0.17 -0.55 8.40 8.62 1xneA14 ALA 102 HA 0.02 0.16 0.79 -0.75 4.34 4.56 1xneA14 ALA 102 HB3 0.04 -0.01 -0.05 -0.04 1.41 1.35 1xneA14 ILE 103 H 0.04 0.58 0.24 -0.55 8.25 8.56 1xneA14 ILE 103 HA 0.02 0.12 1.03 -0.75 4.18 4.59 1xneA14 ILE 103 HB 0.06 0.11 0.17 -0.04 1.89 2.18 1xneA14 ILE 103 HG12 -0.02 0.05 -0.09 -0.04 1.49 1.38 1xneA14 ILE 103 HG13 -0.01 -0.05 -0.29 -0.04 1.21 0.82 1xneA14 ILE 103 HG23 0.09 0.01 -0.23 -0.04 0.93 0.77 1xneA14 ILE 103 HD13 -0.04 -0.01 -0.18 -0.04 0.88 0.61 1xneA14 LYS 104 H 0.05 0.78 0.48 -0.55 8.42 9.17 1xneA14 LYS 104 HA 0.03 0.28 1.04 -0.75 4.32 4.92 1xneA14 LYS 104 HB2 0.01 -0.04 -0.11 -0.04 1.87 1.68 1xneA14 LYS 104 HB3 0.01 -0.20 0.20 -0.04 1.79 1.76 1xneA14 LYS 104 HG2 -0.04 -0.01 -0.10 -0.04 1.46 1.27 1xneA14 LYS 104 HG3 -0.05 0.05 -0.04 -0.04 1.46 1.38 1xneA14 LYS 104 HD2 -0.01 -0.03 -0.13 -0.04 1.69 1.48 1xneA14 LYS 104 HD3 -0.03 0.01 -0.10 -0.04 1.68 1.52 1xneA14 LYS 104 HE2 -0.03 -0.00 -0.11 -0.04 2.99 2.81 1xneA14 LYS 104 HE3 -0.01 -0.02 -0.12 -0.04 2.99 2.80 1xneA14 PHE 105 H -0.14 0.67 0.34 -0.55 8.34 8.66 1xneA14 PHE 105 HA 0.01 -0.03 0.94 -0.75 4.62 4.78 1xneA14 PHE 105 HB2 0.05 -0.01 -0.23 -0.04 3.15 2.92 1xneA14 PHE 105 HB3 0.05 -0.06 -0.44 -0.04 3.06 2.57 1xneA14 PHE 105 HD2 0.03 -0.03 -0.35 -0.04 7.28 6.89 1xneA14 PHE 105 HE2 -0.13 -0.04 -0.30 -0.04 7.38 6.87 1xneA14 PHE 105 HZ -0.40 -0.06 -0.27 -0.04 7.32 6.55 1xneA14 ARG 106 H 0.17 0.75 0.31 -0.55 8.46 9.14 1xneA14 ARG 106 HA -0.22 0.24 1.03 -0.75 4.34 4.63 1xneA14 ARG 106 HB2 -0.04 0.11 0.03 -0.04 1.90 1.96 1xneA14 ARG 106 HB3 -0.07 -0.02 -0.07 -0.04 1.80 1.60 1xneA14 ARG 106 HG2 0.04 0.04 0.07 -0.04 1.67 1.78 1xneA14 ARG 106 HG3 0.03 -0.02 0.01 -0.04 1.67 1.65 1xneA14 ARG 106 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.12 1xneA14 ARG 106 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.10 1xneA14 VAL 107 H -0.01 0.23 0.14 -0.55 8.24 8.05 1xneA14 VAL 107 HA 0.11 0.03 0.57 -0.75 4.13 4.10 1xneA14 VAL 107 HB 0.05 0.02 0.10 -0.04 2.12 2.25 1xneA14 VAL 107 HG13 -0.02 0.02 -0.02 -0.04 0.97 0.91 1xneA14 VAL 107 HG23 0.01 0.07 -0.11 -0.04 0.95 0.88 1xneA14 LEU 108 H 0.05 0.27 0.09 -0.55 8.37 8.24 1xneA14 LEU 108 HA 0.02 0.13 0.69 -0.75 4.35 4.44 1xneA14 LEU 108 HB2 0.04 -0.03 0.11 -0.04 1.64 1.71 1xneA14 LEU 108 HB3 0.03 -0.00 0.04 -0.04 1.64 1.66 1xneA14 LEU 108 HG 0.06 0.05 -0.02 -0.04 1.64 1.68 1xneA14 LEU 108 HD13 0.05 -0.01 -0.21 -0.04 0.93 0.71 1xneA14 LEU 108 HD23 0.03 0.01 -0.03 -0.04 0.89 0.87 1xneA14 GLY 109 H 0.01 0.42 0.20 -0.55 8.43 8.52 1xneA14 GLY 109 HA2 0.01 -0.02 0.27 -0.51 4.01 3.76 1xneA14 GLY 109 HA3 0.01 0.05 0.72 -0.51 4.01 4.28 1xneA14 ARG 110 H 0.00 0.03 0.08 -0.55 8.46 8.02 1xneA14 ARG 110 HA -0.00 -0.05 0.39 -0.75 4.34 3.93 1xneA14 ARG 110 HB2 -0.01 -0.00 -0.14 -0.04 1.90 1.71 1xneA14 ARG 110 HB3 -0.01 0.23 -0.02 -0.04 1.80 1.96 1xneA14 ARG 110 HG2 -0.01 0.24 0.04 -0.04 1.67 1.91 1xneA14 ARG 110 HG3 -0.01 -0.20 0.18 -0.04 1.67 1.60 1xneA14 ARG 110 HD2 -0.01 0.09 0.01 -0.04 3.22 3.27 1xneA14 ARG 110 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.11 1xneA14 ASP 111 H -0.00 0.08 0.16 -0.55 8.40 8.09 1xneA14 ASP 111 HA -0.00 0.08 0.56 -0.75 4.63 4.52 1xneA14 ASP 111 HB2 -0.00 0.04 0.00 -0.04 2.71 2.71 1xneA14 ASP 111 HB3 -0.00 -0.03 0.10 -0.04 2.70 2.73 1xneA14 LYS 112 H -0.00 0.20 0.24 -0.55 8.42 8.30 1xneA14 LYS 112 HA -0.01 0.15 0.67 -0.75 4.32 4.38 1xneA14 LYS 112 HB2 -0.01 0.13 -0.18 -0.04 1.87 1.77 1xneA14 LYS 112 HB3 -0.01 0.02 0.01 -0.04 1.79 1.76 1xneA14 LYS 112 HG2 -0.01 -0.07 0.16 -0.04 1.46 1.50 1xneA14 LYS 112 HG3 -0.01 0.14 -0.02 -0.04 1.46 1.52 1xneA14 LYS 112 HD2 -0.01 0.05 0.00 -0.04 1.69 1.69 1xneA14 LYS 112 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 1xneA14 LYS 112 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.92 1xneA14 LYS 112 HE3 -0.02 -0.05 0.04 -0.04 2.99 2.92 1xneA14 GLU 113 H -0.01 0.17 0.06 -0.55 8.60 8.27 1xneA14 GLU 113 HA -0.00 0.13 0.27 -0.75 4.29 3.93 1xneA14 GLU 113 HB2 -0.01 0.02 0.08 -0.04 2.09 2.15 1xneA14 GLU 113 HB3 -0.01 0.03 0.09 -0.04 1.99 2.06 1xneA14 GLU 113 HG2 -0.00 0.02 0.06 -0.04 2.34 2.37 1xneA14 GLU 113 HG3 -0.00 0.00 0.03 -0.04 2.34 2.33