============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 4 0.840 -50.064 -17.735 -21.552 -99.200 -91.000 PHE 20 1.000 -26.180 -2.286 -17.211 -99.200 -91.000 PHE 25 1.000 -21.814 -13.648 -6.474 -99.200 -91.000 TYR 31 0.840 -11.057 0.829 1.474 -99.200 -91.000 PHE 40 1.000 -11.242 -6.579 12.988 -99.200 -91.000 PHE 44 1.000 1.140 -4.174 7.647 -99.200 -91.000 HIS 57 0.900 5.970 7.978 4.460 -99.200 -91.000 PHE 61 1.000 1.480 9.976 7.074 -99.200 -91.000 PHE 83 1.000 -3.887 3.765 9.323 -99.200 -91.000 HIS 85 0.900 -13.496 5.392 5.399 -99.200 -91.000 PHE 86 1.000 -10.336 10.693 7.895 -99.200 -91.000 TYR 95 0.840 2.332 3.950 -6.017 -99.200 -91.000 PHE 99 1.000 -6.139 4.089 -12.401 -99.200 -91.000 HIS 103 0.900 -6.517 14.273 -14.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1neeA2 MET 1 H 0.21 0.00 0.15 -0.55 8.47 8.28 1neeA2 MET 1 HA 0.02 -0.03 0.20 -0.75 4.52 3.96 1neeA2 MET 1 HB2 0.08 -0.02 0.05 -0.04 2.15 2.23 1neeA2 MET 1 HB3 0.02 -0.01 -0.08 -0.04 2.03 1.92 1neeA2 MET 1 HG2 0.02 -0.01 -0.02 -0.04 2.63 2.58 1neeA2 MET 1 HG3 0.02 0.00 0.05 -0.04 2.56 2.59 1neeA2 MET 1 HE3 0.02 -0.00 -0.00 -0.04 2.10 2.07 1neeA2 ASP 2 H -0.17 -0.05 0.06 -0.55 8.40 7.69 1neeA2 ASP 2 HA -0.16 0.25 0.89 -0.75 4.63 4.86 1neeA2 ASP 2 HB2 -0.17 -0.04 0.02 -0.04 2.71 2.47 1neeA2 ASP 2 HB3 -0.31 0.08 0.05 -0.04 2.70 2.48 1neeA2 ASP 3 H -0.24 0.14 0.13 -0.55 8.40 7.88 1neeA2 ASP 3 HA -0.23 0.12 0.66 -0.75 4.63 4.43 1neeA2 ASP 3 HB2 -0.11 -0.01 0.17 -0.04 2.71 2.72 1neeA2 ASP 3 HB3 -0.08 0.02 -0.05 -0.04 2.70 2.55 1neeA2 TYR 4 H -0.09 0.22 0.13 -0.55 8.29 7.99 1neeA2 TYR 4 HA 0.00 0.17 0.89 -0.75 4.56 4.87 1neeA2 TYR 4 HB2 0.00 -0.01 0.16 -0.04 3.06 3.17 1neeA2 TYR 4 HB3 0.00 0.03 -0.01 -0.04 2.98 2.96 1neeA2 TYR 4 HD2 0.00 0.02 -0.02 -0.04 7.15 7.11 1neeA2 TYR 4 HE2 0.00 0.02 -0.03 -0.04 6.85 6.80 1neeA2 GLU 5 H 0.06 0.22 0.08 -0.55 8.60 8.41 1neeA2 GLU 5 HA 0.04 0.09 0.76 -0.75 4.29 4.43 1neeA2 GLU 5 HB2 0.02 -0.00 0.13 -0.04 2.09 2.20 1neeA2 GLU 5 HB3 0.02 0.10 0.02 -0.04 1.99 2.09 1neeA2 GLU 5 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 1neeA2 GLU 5 HG3 0.01 -0.09 -0.20 -0.04 2.34 2.02 1neeA2 LYS 6 H 0.03 0.12 0.18 -0.55 8.42 8.20 1neeA2 LYS 6 HA 0.03 0.24 0.86 -0.75 4.32 4.69 1neeA2 LYS 6 HB2 0.02 -0.00 0.05 -0.04 1.87 1.90 1neeA2 LYS 6 HB3 0.01 -0.13 0.11 -0.04 1.79 1.74 1neeA2 LYS 6 HG2 0.05 0.01 -0.44 -0.04 1.46 1.03 1neeA2 LYS 6 HG3 0.02 0.02 -0.07 -0.04 1.46 1.39 1neeA2 LYS 6 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1neeA2 LYS 6 HD3 0.01 0.02 -0.08 -0.04 1.68 1.59 1neeA2 LYS 6 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1neeA2 LYS 6 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 1neeA2 LEU 7 H 0.01 0.15 0.03 -0.55 8.37 8.01 1neeA2 LEU 7 HA 0.01 0.24 0.91 -0.75 4.35 4.76 1neeA2 LEU 7 HB2 0.01 -0.03 0.16 -0.04 1.64 1.74 1neeA2 LEU 7 HB3 0.01 0.03 0.13 -0.04 1.64 1.77 1neeA2 LEU 7 HG 0.01 0.14 -0.18 -0.04 1.64 1.57 1neeA2 LEU 7 HD13 0.01 0.00 -0.15 -0.04 0.93 0.75 1neeA2 LEU 7 HD23 0.01 0.00 -0.01 -0.04 0.89 0.84 1neeA2 LEU 8 H 0.01 0.16 -0.08 -0.55 8.37 7.91 1neeA2 LEU 8 HA 0.00 0.20 0.86 -0.75 4.35 4.66 1neeA2 LEU 8 HB2 0.01 -0.06 -0.00 -0.04 1.64 1.55 1neeA2 LEU 8 HB3 0.00 0.02 -0.14 -0.04 1.64 1.48 1neeA2 LEU 8 HG -0.00 -0.03 0.08 -0.04 1.64 1.65 1neeA2 LEU 8 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 1neeA2 LEU 8 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 1neeA2 GLU 9 H -0.00 0.15 0.10 -0.55 8.60 8.30 1neeA2 GLU 9 HA -0.00 0.19 0.82 -0.75 4.29 4.55 1neeA2 GLU 9 HB2 -0.01 -0.03 0.18 -0.04 2.09 2.18 1neeA2 GLU 9 HB3 -0.01 0.07 0.01 -0.04 1.99 2.01 1neeA2 GLU 9 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.31 1neeA2 GLU 9 HG3 -0.01 -0.01 -0.18 -0.04 2.34 2.11 1neeA2 ARG 10 H 0.00 0.27 0.09 -0.55 8.46 8.27 1neeA2 ARG 10 HA 0.00 0.13 0.87 -0.75 4.34 4.58 1neeA2 ARG 10 HB2 0.01 -0.00 0.03 -0.04 1.90 1.90 1neeA2 ARG 10 HB3 0.01 -0.01 -0.04 -0.04 1.80 1.72 1neeA2 ARG 10 HG2 0.01 0.04 0.04 -0.04 1.67 1.72 1neeA2 ARG 10 HG3 0.01 0.06 -0.06 -0.04 1.67 1.64 1neeA2 ARG 10 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 1neeA2 ARG 10 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 1neeA2 ALA 11 H 0.01 0.08 0.16 -0.55 8.40 8.09 1neeA2 ALA 11 HA 0.01 -0.13 0.35 -0.75 4.34 3.82 1neeA2 ALA 11 HB3 0.01 0.14 0.06 -0.04 1.41 1.57 1neeA2 ILE 12 H 0.00 0.03 -0.09 -0.55 8.25 7.64 1neeA2 ILE 12 HA 0.01 0.22 0.83 -0.75 4.18 4.48 1neeA2 ILE 12 HB -0.02 0.02 0.08 -0.04 1.89 1.93 1neeA2 ILE 12 HG12 -0.03 -0.01 -0.11 -0.04 1.49 1.30 1neeA2 ILE 12 HG13 -0.02 0.03 -0.16 -0.04 1.21 1.02 1neeA2 ILE 12 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.72 1neeA2 ILE 12 HD13 -0.01 0.05 -0.79 -0.04 0.88 0.09 1neeA2 ASP 13 H 0.07 0.32 -0.05 -0.55 8.40 8.19 1neeA2 ASP 13 HA 0.16 0.04 0.28 -0.75 4.63 4.36 1neeA2 ASP 13 HB2 0.02 0.26 0.10 -0.04 2.71 3.05 1neeA2 ASP 13 HB3 0.08 0.01 0.02 -0.04 2.70 2.76 1neeA2 GLN 14 H 0.02 0.37 -0.96 -0.55 8.47 7.35 1neeA2 GLN 14 HA 0.02 0.13 0.53 -0.75 4.36 4.28 1neeA2 GLN 14 HB2 0.01 -0.14 0.11 -0.04 2.15 2.09 1neeA2 GLN 14 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 1neeA2 GLN 14 HG2 0.01 -0.02 0.02 -0.04 2.40 2.37 1neeA2 GLN 14 HG3 0.01 0.02 -0.02 -0.04 2.39 2.37 1neeA2 GLN 14 HE21 0.00 -0.05 0.06 -0.04 6.97 6.94 1neeA2 GLN 14 HE22 -0.00 0.02 0.08 -0.04 7.69 7.75 1neeA2 LEU 15 H 0.02 -0.11 -0.09 -0.55 8.37 7.64 1neeA2 LEU 15 HA 0.01 0.21 0.72 -0.75 4.35 4.54 1neeA2 LEU 15 HB2 0.01 -0.07 0.10 -0.04 1.64 1.64 1neeA2 LEU 15 HB3 0.01 0.10 0.05 -0.04 1.64 1.76 1neeA2 LEU 15 HG 0.01 -0.05 -0.10 -0.04 1.64 1.46 1neeA2 LEU 15 HD13 0.01 -0.02 0.08 -0.04 0.93 0.95 1neeA2 LEU 15 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1neeA2 PRO 16 HA 0.01 0.07 0.27 -0.51 4.44 4.28 1neeA2 PRO 16 HB2 0.01 -0.02 -0.09 -0.04 2.28 2.14 1neeA2 PRO 16 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 1neeA2 PRO 16 HG2 0.01 0.01 -0.02 -0.04 2.03 1.99 1neeA2 PRO 16 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 1neeA2 PRO 16 HD2 0.01 0.02 0.20 -0.04 3.68 3.88 1neeA2 PRO 16 HD3 0.01 0.20 0.16 -0.04 3.65 3.98 1neeA2 PRO 17 HA 0.00 0.15 0.45 -0.51 4.44 4.53 1neeA2 PRO 17 HB2 -0.00 0.09 0.07 -0.04 2.28 2.40 1neeA2 PRO 17 HB3 -0.01 0.06 0.16 -0.04 2.02 2.19 1neeA2 PRO 17 HG2 0.00 -0.09 0.16 -0.04 2.03 2.06 1neeA2 PRO 17 HG3 -0.01 0.06 0.12 -0.04 2.03 2.16 1neeA2 PRO 17 HD2 0.00 0.06 0.20 -0.04 3.68 3.91 1neeA2 PRO 17 HD3 0.01 0.14 0.17 -0.04 3.65 3.92 1neeA2 GLU 18 H 0.01 0.08 0.01 -0.55 8.60 8.15 1neeA2 GLU 18 HA 0.02 -0.03 0.35 -0.75 4.29 3.88 1neeA2 GLU 18 HB2 0.01 -0.00 -0.45 -0.04 2.09 1.61 1neeA2 GLU 18 HB3 0.02 0.01 0.24 -0.04 1.99 2.22 1neeA2 GLU 18 HG2 0.02 -0.01 -0.05 -0.04 2.34 2.25 1neeA2 GLU 18 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.28 1neeA2 VAL 19 H 0.03 0.58 0.36 -0.55 8.24 8.66 1neeA2 VAL 19 HA 0.07 0.08 0.57 -0.75 4.13 4.10 1neeA2 VAL 19 HB 0.07 -0.05 0.05 -0.04 2.12 2.16 1neeA2 VAL 19 HG13 0.04 0.00 0.01 -0.04 0.97 0.97 1neeA2 VAL 19 HG23 0.03 0.02 -0.01 -0.04 0.95 0.94 1neeA2 PHE 20 H 0.19 0.10 0.09 -0.55 8.34 8.17 1neeA2 PHE 20 HA 0.01 0.08 0.45 -0.75 4.62 4.41 1neeA2 PHE 20 HB2 0.00 -0.01 0.14 -0.04 3.15 3.24 1neeA2 PHE 20 HB3 0.00 -0.01 0.21 -0.04 3.06 3.23 1neeA2 PHE 20 HD2 0.00 0.00 -0.03 -0.04 7.28 7.22 1neeA2 PHE 20 HE2 0.00 -0.00 -0.04 -0.04 7.38 7.30 1neeA2 PHE 20 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.24 1neeA2 GLU 21 H -0.18 0.36 0.24 -0.55 8.60 8.46 1neeA2 GLU 21 HA -0.09 0.09 0.76 -0.75 4.29 4.29 1neeA2 GLU 21 HB2 -0.03 -0.01 -0.08 -0.04 2.09 1.94 1neeA2 GLU 21 HB3 -0.01 0.01 -0.26 -0.04 1.99 1.69 1neeA2 GLU 21 HG2 -0.01 0.10 -0.06 -0.04 2.34 2.34 1neeA2 GLU 21 HG3 -0.05 -0.06 0.16 -0.04 2.34 2.34 1neeA2 THR 22 H -0.11 0.18 0.10 -0.55 8.28 7.90 1neeA2 THR 22 HA -0.11 0.13 0.97 -0.75 4.39 4.63 1neeA2 THR 22 HB -0.17 -0.02 0.00 -0.04 4.32 4.08 1neeA2 THR 22 HG23 -0.05 -0.00 0.08 -0.04 1.22 1.20 1neeA2 LYS 23 H -0.02 0.14 0.14 -0.55 8.42 8.13 1neeA2 LYS 23 HA -0.05 0.20 0.63 -0.75 4.32 4.34 1neeA2 LYS 23 HB2 0.07 0.08 0.13 -0.04 1.87 2.11 1neeA2 LYS 23 HB3 -0.07 -0.13 0.13 -0.04 1.79 1.68 1neeA2 LYS 23 HG2 -0.07 -0.02 0.05 -0.04 1.46 1.37 1neeA2 LYS 23 HG3 -0.01 0.13 -0.07 -0.04 1.46 1.47 1neeA2 LYS 23 HD2 0.13 0.01 0.03 -0.04 1.69 1.81 1neeA2 LYS 23 HD3 0.01 -0.18 0.07 -0.04 1.68 1.54 1neeA2 LYS 23 HE2 0.09 -0.13 0.06 -0.04 2.99 2.97 1neeA2 LYS 23 HE3 0.03 0.25 0.08 -0.04 2.99 3.31 1neeA2 ARG 24 H -0.18 0.15 0.08 -0.55 8.46 7.96 1neeA2 ARG 24 HA -0.07 0.23 0.65 -0.75 4.34 4.40 1neeA2 ARG 24 HB2 -0.21 -0.02 0.11 -0.04 1.90 1.73 1neeA2 ARG 24 HB3 -0.13 0.02 0.21 -0.04 1.80 1.86 1neeA2 ARG 24 HG2 -0.07 0.04 0.01 -0.04 1.67 1.62 1neeA2 ARG 24 HG3 -0.08 -0.01 -0.08 -0.04 1.67 1.45 1neeA2 ARG 24 HD2 -0.06 0.02 -0.00 -0.04 3.22 3.13 1neeA2 ARG 24 HD3 -0.10 -0.02 0.01 -0.04 3.22 3.08 1neeA2 PHE 25 H 0.03 0.07 -0.72 -0.55 8.34 7.17 1neeA2 PHE 25 HA -0.02 0.15 0.71 -0.75 4.62 4.71 1neeA2 PHE 25 HB2 -0.03 -0.05 0.10 -0.04 3.15 3.13 1neeA2 PHE 25 HB3 -0.02 0.04 0.10 -0.04 3.06 3.14 1neeA2 PHE 25 HD2 -0.02 0.01 -0.00 -0.04 7.28 7.23 1neeA2 PHE 25 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.31 1neeA2 PHE 25 HZ -0.01 0.02 -0.02 -0.04 7.32 7.26 1neeA2 GLU 26 H 0.09 0.37 -0.09 -0.55 8.60 8.43 1neeA2 GLU 26 HA 0.05 0.08 0.61 -0.75 4.29 4.27 1neeA2 GLU 26 HB2 0.03 0.08 -0.29 -0.04 2.09 1.87 1neeA2 GLU 26 HB3 0.01 -0.00 -0.02 -0.04 1.99 1.94 1neeA2 GLU 26 HG2 0.00 -0.03 -0.16 -0.04 2.34 2.12 1neeA2 GLU 26 HG3 0.01 -0.02 -0.07 -0.04 2.34 2.23 1neeA2 VAL 27 H 0.02 0.23 0.04 -0.55 8.24 7.98 1neeA2 VAL 27 HA -0.00 0.15 0.70 -0.75 4.13 4.23 1neeA2 VAL 27 HB 0.02 -0.02 -0.01 -0.04 2.12 2.07 1neeA2 VAL 27 HG13 -0.00 0.02 0.01 -0.04 0.97 0.96 1neeA2 VAL 27 HG23 0.04 0.02 -0.24 -0.04 0.95 0.74 1neeA2 PRO 28 HA -0.08 -0.02 0.37 -0.51 4.44 4.20 1neeA2 PRO 28 HB2 -0.11 0.03 0.04 -0.04 2.28 2.20 1neeA2 PRO 28 HB3 -0.18 -0.02 0.10 -0.04 2.02 1.88 1neeA2 PRO 28 HG2 -0.05 0.04 0.09 -0.04 2.03 2.07 1neeA2 PRO 28 HG3 -0.05 0.04 0.07 -0.04 2.03 2.06 1neeA2 PRO 28 HD2 -0.03 0.12 0.20 -0.04 3.68 3.93 1neeA2 PRO 28 HD3 -0.02 0.16 0.14 -0.04 3.65 3.89 1neeA2 LYS 29 H -0.12 0.04 0.10 -0.55 8.42 7.89 1neeA2 LYS 29 HA -0.08 0.06 0.37 -0.75 4.32 3.91 1neeA2 LYS 29 HB2 -0.04 0.26 -0.25 -0.04 1.87 1.80 1neeA2 LYS 29 HB3 -0.04 -0.02 0.12 -0.04 1.79 1.81 1neeA2 LYS 29 HG2 -0.03 -0.04 0.08 -0.04 1.46 1.43 1neeA2 LYS 29 HG3 -0.02 -0.01 0.09 -0.04 1.46 1.47 1neeA2 LYS 29 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 1neeA2 LYS 29 HD3 -0.02 0.01 0.02 -0.04 1.68 1.64 1neeA2 LYS 29 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 1neeA2 LYS 29 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1neeA2 ALA 30 H -0.22 0.12 0.08 -0.55 8.40 7.83 1neeA2 ALA 30 HA -0.02 0.23 0.89 -0.75 4.34 4.68 1neeA2 ALA 30 HB3 0.03 -0.01 0.05 -0.04 1.41 1.44 1neeA2 TYR 31 H -0.36 0.06 0.14 -0.55 8.29 7.59 1neeA2 TYR 31 HA -0.02 0.17 0.70 -0.75 4.56 4.65 1neeA2 TYR 31 HB2 -0.03 -0.23 0.12 -0.04 3.06 2.88 1neeA2 TYR 31 HB3 -0.03 0.08 0.02 -0.04 2.98 3.02 1neeA2 TYR 31 HD2 0.00 -0.05 -0.03 -0.04 7.15 7.03 1neeA2 TYR 31 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.80 1neeA2 SER 32 H 0.25 0.03 0.07 -0.55 8.46 8.27 1neeA2 SER 32 HA 0.09 0.05 0.34 -0.75 4.49 4.22 1neeA2 SER 32 HB2 0.17 0.03 -0.00 -0.04 3.95 4.10 1neeA2 SER 32 HB3 0.15 -0.02 0.03 -0.04 3.93 4.06 1neeA2 VAL 33 H 0.16 0.12 0.08 -0.55 8.24 8.05 1neeA2 VAL 33 HA 0.09 0.15 0.81 -0.75 4.13 4.43 1neeA2 VAL 33 HB 0.02 0.06 -0.04 -0.04 2.12 2.12 1neeA2 VAL 33 HG13 -0.04 0.01 0.06 -0.04 0.97 0.95 1neeA2 VAL 33 HG23 0.06 -0.02 -0.08 -0.04 0.95 0.87 1neeA2 ILE 34 H 0.09 0.17 0.14 -0.55 8.25 8.10 1neeA2 ILE 34 HA 0.10 0.19 0.73 -0.75 4.18 4.45 1neeA2 ILE 34 HB 0.08 0.06 -0.02 -0.04 1.89 1.97 1neeA2 ILE 34 HG12 0.10 -0.07 -0.14 -0.04 1.49 1.34 1neeA2 ILE 34 HG13 0.19 -0.10 -0.13 -0.04 1.21 1.13 1neeA2 ILE 34 HG23 0.06 -0.00 -0.13 -0.04 0.93 0.81 1neeA2 ILE 34 HD13 0.22 0.04 -0.12 -0.04 0.88 0.98 1neeA2 GLN 35 H 0.03 0.14 -0.00 -0.55 8.47 8.09 1neeA2 GLN 35 HA -0.08 0.06 0.46 -0.75 4.36 4.05 1neeA2 GLN 35 HB2 -0.41 0.01 -0.41 -0.04 2.15 1.30 1neeA2 GLN 35 HB3 -0.24 -0.04 0.09 -0.04 2.02 1.79 1neeA2 GLN 35 HG2 -0.29 -0.02 -0.00 -0.04 2.40 2.05 1neeA2 GLN 35 HG3 -0.18 0.01 0.16 -0.04 2.39 2.34 1neeA2 GLN 35 HE21 -2.08 -0.05 -0.12 -0.04 6.97 4.69 1neeA2 GLN 35 HE22 -1.01 -0.01 -0.07 -0.04 7.69 6.55 1neeA2 GLY 36 H -0.01 0.20 0.05 -0.55 8.43 8.12 1neeA2 GLY 36 HA2 0.01 0.07 0.41 -0.51 4.01 4.00 1neeA2 GLY 36 HA3 0.01 0.11 0.47 -0.51 4.01 4.09 1neeA2 ASN 37 H 0.05 0.54 0.35 -0.55 8.53 8.92 1neeA2 ASN 37 HA 0.05 0.08 0.40 -0.75 4.76 4.53 1neeA2 ASN 37 HB2 0.03 0.03 -0.33 -0.04 2.88 2.57 1neeA2 ASN 37 HB3 0.03 -0.02 0.06 -0.04 2.79 2.82 1neeA2 ASN 37 HD21 0.02 -0.07 0.05 -0.04 7.03 6.99 1neeA2 ASN 37 HD22 0.01 0.04 0.07 -0.04 7.74 7.83 1neeA2 ARG 38 H 0.08 0.30 0.12 -0.55 8.46 8.41 1neeA2 ARG 38 HA 0.11 -0.15 0.92 -0.75 4.34 4.47 1neeA2 ARG 38 HB2 0.31 -0.01 -0.07 -0.04 1.90 2.10 1neeA2 ARG 38 HB3 0.13 0.33 0.29 -0.04 1.80 2.51 1neeA2 ARG 38 HG2 0.11 0.05 -0.10 -0.04 1.67 1.69 1neeA2 ARG 38 HG3 0.09 -0.11 -0.57 -0.04 1.67 1.03 1neeA2 ARG 38 HD2 0.08 -0.09 0.08 -0.04 3.22 3.26 1neeA2 ARG 38 HD3 0.14 0.18 0.21 -0.04 3.22 3.70 1neeA2 THR 39 H 0.17 0.25 0.04 -0.55 8.28 8.18 1neeA2 THR 39 HA 0.24 0.39 1.02 -0.75 4.39 5.28 1neeA2 THR 39 HB 0.26 -0.17 0.04 -0.04 4.32 4.41 1neeA2 THR 39 HG23 0.29 -0.02 -0.02 -0.04 1.22 1.43 1neeA2 PHE 40 H 0.35 0.67 0.22 -0.55 8.34 9.02 1neeA2 PHE 40 HA 0.04 0.15 0.75 -0.75 4.62 4.81 1neeA2 PHE 40 HB2 0.04 0.03 0.09 -0.04 3.15 3.27 1neeA2 PHE 40 HB3 0.03 -0.00 0.02 -0.04 3.06 3.07 1neeA2 PHE 40 HD2 0.03 -0.06 -0.33 -0.04 7.28 6.88 1neeA2 PHE 40 HE2 0.02 0.01 -0.11 -0.04 7.38 7.26 1neeA2 PHE 40 HZ 0.01 0.00 -0.07 -0.04 7.32 7.22 1neeA2 ILE 41 H 0.08 0.57 0.11 -0.55 8.25 8.47 1neeA2 ILE 41 HA 0.14 -0.08 0.50 -0.75 4.18 3.98 1neeA2 ILE 41 HB 0.10 0.31 0.26 -0.04 1.89 2.53 1neeA2 ILE 41 HG12 0.27 -0.06 -0.07 -0.04 1.49 1.59 1neeA2 ILE 41 HG13 0.18 -0.09 -0.02 -0.04 1.21 1.23 1neeA2 ILE 41 HG23 0.16 -0.06 -0.12 -0.04 0.93 0.87 1neeA2 ILE 41 HD13 0.35 0.03 -0.00 -0.04 0.88 1.22 1neeA2 GLN 42 H 0.09 0.07 0.19 -0.55 8.47 8.28 1neeA2 GLN 42 HA 0.05 0.20 0.89 -0.75 4.36 4.74 1neeA2 GLN 42 HB2 0.04 0.00 0.07 -0.04 2.15 2.22 1neeA2 GLN 42 HB3 0.04 0.04 0.01 -0.04 2.02 2.07 1neeA2 GLN 42 HG2 0.08 -0.01 -0.23 -0.04 2.40 2.20 1neeA2 GLN 42 HG3 0.09 0.14 -0.06 -0.04 2.39 2.53 1neeA2 GLN 42 HE21 0.05 0.02 -0.04 -0.04 6.97 6.96 1neeA2 GLN 42 HE22 0.04 0.03 -0.03 -0.04 7.69 7.68 1neeA2 ASN 43 H 0.07 0.06 0.03 -0.55 8.53 8.15 1neeA2 ASN 43 HA 0.06 0.30 0.91 -0.75 4.76 5.27 1neeA2 ASN 43 HB2 0.02 0.06 0.17 -0.04 2.88 3.09 1neeA2 ASN 43 HB3 0.02 -0.06 0.21 -0.04 2.79 2.91 1neeA2 ASN 43 HD21 0.01 0.08 -0.06 -0.04 7.03 7.01 1neeA2 ASN 43 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 1neeA2 PHE 44 H 0.20 0.34 -0.45 -0.55 8.34 7.88 1neeA2 PHE 44 HA 0.02 0.01 0.25 -0.75 4.62 4.14 1neeA2 PHE 44 HB2 0.02 0.03 -0.01 -0.04 3.15 3.15 1neeA2 PHE 44 HB3 0.01 0.07 -0.07 -0.04 3.06 3.04 1neeA2 PHE 44 HD2 0.03 -0.03 -0.06 -0.04 7.28 7.18 1neeA2 PHE 44 HE2 0.06 0.01 -0.04 -0.04 7.38 7.37 1neeA2 PHE 44 HZ 0.06 0.03 -0.04 -0.04 7.32 7.33 1neeA2 ARG 45 H 0.08 0.02 -0.67 -0.55 8.46 7.33 1neeA2 ARG 45 HA -0.08 0.16 0.48 -0.75 4.34 4.15 1neeA2 ARG 45 HB2 0.04 0.00 0.05 -0.04 1.90 1.95 1neeA2 ARG 45 HB3 -0.00 -0.01 0.05 -0.04 1.80 1.79 1neeA2 ARG 45 HG2 -0.01 0.03 -0.05 -0.04 1.67 1.60 1neeA2 ARG 45 HG3 -0.03 0.03 0.03 -0.04 1.67 1.67 1neeA2 ARG 45 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.17 1neeA2 ARG 45 HD3 0.02 0.03 -0.01 -0.04 3.22 3.21 1neeA2 GLU 46 H -0.02 0.07 0.04 -0.55 8.60 8.15 1neeA2 GLU 46 HA -0.06 0.12 0.51 -0.75 4.29 4.11 1neeA2 GLU 46 HB2 -0.02 -0.00 0.13 -0.04 2.09 2.16 1neeA2 GLU 46 HB3 -0.01 0.02 0.15 -0.04 1.99 2.10 1neeA2 GLU 46 HG2 -0.01 0.06 -0.03 -0.04 2.34 2.32 1neeA2 GLU 46 HG3 -0.04 -0.05 0.06 -0.04 2.34 2.27 1neeA2 VAL 47 H -0.04 0.75 0.00 -0.55 8.24 8.41 1neeA2 VAL 47 HA -0.04 0.06 0.38 -0.75 4.13 3.77 1neeA2 VAL 47 HB -0.02 -0.01 -0.15 -0.04 2.12 1.91 1neeA2 VAL 47 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.78 1neeA2 VAL 47 HG23 0.04 -0.01 -0.05 -0.04 0.95 0.89 1neeA2 ALA 48 H -0.23 0.27 -0.47 -0.55 8.40 7.42 1neeA2 ALA 48 HA -0.24 -0.03 0.33 -0.75 4.34 3.64 1neeA2 ALA 48 HB3 -0.56 0.02 0.11 -0.04 1.41 0.93 1neeA2 ASP 49 H -0.16 0.33 -0.29 -0.55 8.40 7.73 1neeA2 ASP 49 HA -0.16 0.17 0.17 -0.75 4.63 4.06 1neeA2 ASP 49 HB2 -0.13 0.13 0.16 -0.04 2.71 2.83 1neeA2 ASP 49 HB3 -0.16 -0.08 0.13 -0.04 2.70 2.54 1neeA2 ALA 50 H -0.15 0.40 -0.05 -0.55 8.40 8.05 1neeA2 ALA 50 HA -0.29 0.03 0.33 -0.75 4.34 3.66 1neeA2 ALA 50 HB3 -0.08 0.02 0.08 -0.04 1.41 1.39 1neeA2 LEU 51 H -0.11 0.47 -0.28 -0.55 8.37 7.90 1neeA2 LEU 51 HA -0.09 -0.08 0.36 -0.75 4.35 3.77 1neeA2 LEU 51 HB2 -0.13 -0.18 0.14 -0.04 1.64 1.43 1neeA2 LEU 51 HB3 -0.12 0.40 0.15 -0.04 1.64 2.03 1neeA2 LEU 51 HG -0.08 0.13 -0.32 -0.04 1.64 1.33 1neeA2 LEU 51 HD13 -0.15 -0.05 -0.06 -0.04 0.93 0.63 1neeA2 LEU 51 HD23 -0.24 -0.08 -0.07 -0.04 0.89 0.45 1neeA2 ASN 52 H -0.12 0.40 -0.67 -0.55 8.53 7.60 1neeA2 ASN 52 HA -0.07 -0.01 0.42 -0.75 4.76 4.35 1neeA2 ASN 52 HB2 -0.02 -0.13 -0.50 -0.04 2.88 2.19 1neeA2 ASN 52 HB3 0.03 0.06 0.07 -0.04 2.79 2.90 1neeA2 ASN 52 HD21 0.14 -0.07 -0.22 -0.04 7.03 6.83 1neeA2 ASN 52 HD22 0.22 -0.03 0.02 -0.04 7.74 7.90 1neeA2 ARG 53 H -0.06 0.15 0.16 -0.55 8.46 8.16 1neeA2 ARG 53 HA -0.14 -0.07 0.43 -0.75 4.34 3.80 1neeA2 ARG 53 HB2 -0.00 0.00 0.25 -0.04 1.90 2.11 1neeA2 ARG 53 HB3 0.00 0.12 0.17 -0.04 1.80 2.05 1neeA2 ARG 53 HG2 -0.00 0.08 0.05 -0.04 1.67 1.75 1neeA2 ARG 53 HG3 -0.07 -0.12 0.13 -0.04 1.67 1.57 1neeA2 ARG 53 HD2 0.04 0.02 0.09 -0.04 3.22 3.33 1neeA2 ARG 53 HD3 0.08 -0.01 0.08 -0.04 3.22 3.33 1neeA2 ASP 54 H -0.02 -0.00 -0.51 -0.55 8.40 7.32 1neeA2 ASP 54 HA 0.02 0.14 0.69 -0.75 4.63 4.73 1neeA2 ASP 54 HB2 0.05 0.09 0.07 -0.04 2.71 2.88 1neeA2 ASP 54 HB3 0.14 -0.36 -0.02 -0.04 2.70 2.42 1neeA2 PRO 55 HA -0.02 0.19 0.46 -0.51 4.44 4.56 1neeA2 PRO 55 HB2 0.06 0.00 0.01 -0.04 2.28 2.31 1neeA2 PRO 55 HB3 0.00 0.09 0.11 -0.04 2.02 2.18 1neeA2 PRO 55 HG2 0.04 -0.09 0.16 -0.04 2.03 2.11 1neeA2 PRO 55 HG3 0.03 0.09 0.12 -0.04 2.03 2.23 1neeA2 PRO 55 HD2 0.04 0.04 0.28 -0.04 3.68 4.00 1neeA2 PRO 55 HD3 0.01 0.31 0.29 -0.04 3.65 4.21 1neeA2 GLN 56 H 0.07 0.22 0.03 -0.55 8.47 8.25 1neeA2 GLN 56 HA 0.08 0.09 0.45 -0.75 4.36 4.22 1neeA2 GLN 56 HB2 0.06 0.02 0.12 -0.04 2.15 2.31 1neeA2 GLN 56 HB3 0.04 0.05 -0.05 -0.04 2.02 2.02 1neeA2 GLN 56 HG2 0.05 -0.01 0.04 -0.04 2.40 2.44 1neeA2 GLN 56 HG3 0.04 0.05 0.03 -0.04 2.39 2.46 1neeA2 GLN 56 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 1neeA2 GLN 56 HE22 0.02 0.02 -0.00 -0.04 7.69 7.68 1neeA2 HIS 57 H 0.19 0.13 -0.41 -0.55 8.41 7.78 1neeA2 HIS 57 HA 0.14 0.03 0.36 -0.75 4.63 4.41 1neeA2 HIS 57 HB2 0.07 -0.05 0.04 -0.04 3.26 3.29 1neeA2 HIS 57 HB3 0.09 0.17 -0.06 -0.04 3.20 3.36 1neeA2 HIS 57 HD2 0.08 -0.03 0.01 -0.04 6.97 6.98 1neeA2 HIS 57 HE1 0.42 0.02 0.03 -0.04 7.75 8.18 1neeA2 LEU 58 H 0.16 0.30 -0.65 -0.55 8.37 7.64 1neeA2 LEU 58 HA 0.23 0.08 0.53 -0.75 4.35 4.44 1neeA2 LEU 58 HB2 0.04 0.23 0.17 -0.04 1.64 2.05 1neeA2 LEU 58 HB3 0.14 -0.06 -0.04 -0.04 1.64 1.64 1neeA2 LEU 58 HG 0.06 -0.09 -0.01 -0.04 1.64 1.56 1neeA2 LEU 58 HD13 -0.09 -0.02 0.02 -0.04 0.93 0.80 1neeA2 LEU 58 HD23 -0.09 -0.05 -0.06 -0.04 0.89 0.66 1neeA2 LEU 59 H 0.15 0.35 -0.04 -0.55 8.37 8.29 1neeA2 LEU 59 HA 0.17 0.03 0.49 -0.75 4.35 4.29 1neeA2 LEU 59 HB2 0.09 0.07 0.17 -0.04 1.64 1.93 1neeA2 LEU 59 HB3 0.08 0.00 0.06 -0.04 1.64 1.74 1neeA2 LEU 59 HG 0.21 0.07 0.05 -0.04 1.64 1.92 1neeA2 LEU 59 HD13 0.11 -0.02 -0.05 -0.04 0.93 0.92 1neeA2 LEU 59 HD23 0.16 -0.01 -0.00 -0.04 0.89 1.00 1neeA2 LYS 60 H 0.09 0.53 -0.17 -0.55 8.42 8.32 1neeA2 LYS 60 HA -0.02 0.10 0.48 -0.75 4.32 4.12 1neeA2 LYS 60 HB2 -0.05 0.12 0.12 -0.04 1.87 2.02 1neeA2 LYS 60 HB3 -0.16 0.03 -0.04 -0.04 1.79 1.58 1neeA2 LYS 60 HG2 -0.04 -0.02 -0.02 -0.04 1.46 1.34 1neeA2 LYS 60 HG3 -0.11 -0.01 -0.03 -0.04 1.46 1.27 1neeA2 LYS 60 HD2 -0.09 -0.01 0.05 -0.04 1.69 1.59 1neeA2 LYS 60 HD3 -0.06 0.00 -0.01 -0.04 1.68 1.57 1neeA2 LYS 60 HE2 -0.11 -0.01 -0.03 -0.04 2.99 2.80 1neeA2 LYS 60 HE3 -0.20 0.01 -0.06 -0.04 2.99 2.70 1neeA2 PHE 61 H 0.25 0.43 -0.11 -0.55 8.34 8.36 1neeA2 PHE 61 HA 0.04 0.06 0.38 -0.75 4.62 4.34 1neeA2 PHE 61 HB2 0.17 0.32 0.23 -0.04 3.15 3.83 1neeA2 PHE 61 HB3 0.24 -0.10 -0.05 -0.04 3.06 3.11 1neeA2 PHE 61 HD2 0.15 0.04 0.07 -0.04 7.28 7.49 1neeA2 PHE 61 HE2 0.18 0.00 0.01 -0.04 7.38 7.53 1neeA2 PHE 61 HZ 0.09 0.01 0.01 -0.04 7.32 7.40 1neeA2 LEU 62 H 0.29 0.46 -0.36 -0.55 8.37 8.22 1neeA2 LEU 62 HA -0.54 -0.10 0.37 -0.75 4.35 3.33 1neeA2 LEU 62 HB2 0.47 0.02 0.14 -0.04 1.64 2.24 1neeA2 LEU 62 HB3 0.16 0.09 0.21 -0.04 1.64 2.06 1neeA2 LEU 62 HG -0.23 -0.16 -0.06 -0.04 1.64 1.15 1neeA2 LEU 62 HD13 0.33 -0.02 -0.04 -0.04 0.93 1.16 1neeA2 LEU 62 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.74 1neeA2 LEU 63 H 0.00 0.47 -0.14 -0.55 8.37 8.15 1neeA2 LEU 63 HA -0.08 0.06 0.50 -0.75 4.35 4.08 1neeA2 LEU 63 HB2 -0.03 0.09 0.17 -0.04 1.64 1.83 1neeA2 LEU 63 HB3 -0.04 0.02 0.08 -0.04 1.64 1.66 1neeA2 LEU 63 HG -0.01 -0.13 0.10 -0.04 1.64 1.56 1neeA2 LEU 63 HD13 0.00 -0.02 0.05 -0.04 0.93 0.93 1neeA2 LEU 63 HD23 -0.03 -0.00 0.09 -0.04 0.89 0.91 1neeA2 ARG 64 H -0.06 0.43 -0.31 -0.55 8.46 7.96 1neeA2 ARG 64 HA -0.09 0.03 0.37 -0.75 4.34 3.90 1neeA2 ARG 64 HB2 -0.17 0.25 0.12 -0.04 1.90 2.06 1neeA2 ARG 64 HB3 -0.14 -0.01 0.01 -0.04 1.80 1.61 1neeA2 ARG 64 HG2 -0.13 -0.01 0.03 -0.04 1.67 1.53 1neeA2 ARG 64 HG3 -0.25 -0.06 -0.03 -0.04 1.67 1.28 1neeA2 ARG 64 HD2 -0.14 -0.04 -0.07 -0.04 3.22 2.92 1neeA2 ARG 64 HD3 -0.09 0.06 -0.06 -0.04 3.22 3.10 1neeA2 GLU 65 H -0.09 0.40 -0.30 -0.55 8.60 8.06 1neeA2 GLU 65 HA -0.07 0.14 0.66 -0.75 4.29 4.27 1neeA2 GLU 65 HB2 0.00 0.19 0.10 -0.04 2.09 2.34 1neeA2 GLU 65 HB3 -0.15 -0.18 -0.09 -0.04 1.99 1.54 1neeA2 GLU 65 HG2 -0.07 0.03 0.06 -0.04 2.34 2.31 1neeA2 GLU 65 HG3 0.03 0.04 -0.03 -0.04 2.34 2.34 1neeA2 LEU 66 H -0.17 0.44 -0.09 -0.55 8.37 8.01 1neeA2 LEU 66 HA -0.14 -0.35 0.49 -0.75 4.35 3.60 1neeA2 LEU 66 HB2 -0.14 0.14 0.27 -0.04 1.64 1.87 1neeA2 LEU 66 HB3 -0.08 0.28 0.16 -0.04 1.64 1.95 1neeA2 LEU 66 HG -0.09 0.01 -0.03 -0.04 1.64 1.48 1neeA2 LEU 66 HD13 -0.36 -0.02 0.01 -0.04 0.93 0.51 1neeA2 LEU 66 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.69 1neeA2 GLY 67 H -0.06 0.04 0.25 -0.55 8.43 8.11 1neeA2 GLY 67 HA2 -0.05 0.17 0.46 -0.51 4.01 4.08 1neeA2 GLY 67 HA3 -0.04 -0.03 0.35 -0.51 4.01 3.78 1neeA2 THR 68 H -0.04 -0.04 -0.33 -0.55 8.28 7.32 1neeA2 THR 68 HA -0.02 0.20 0.88 -0.75 4.39 4.70 1neeA2 THR 68 HB -0.01 -0.01 0.07 -0.04 4.32 4.33 1neeA2 THR 68 HG23 -0.01 -0.05 -0.13 -0.04 1.22 0.99 1neeA2 ALA 69 H -0.01 0.07 0.12 -0.55 8.40 8.03 1neeA2 ALA 69 HA -0.02 0.07 0.37 -0.75 4.34 4.01 1neeA2 ALA 69 HB3 -0.01 -0.03 0.10 -0.04 1.41 1.43 1neeA2 GLY 70 H -0.02 -0.05 -0.06 -0.55 8.43 7.76 1neeA2 GLY 70 HA2 -0.02 -0.38 0.51 -0.51 4.01 3.61 1neeA2 GLY 70 HA3 -0.03 0.26 0.72 -0.51 4.01 4.45 1neeA2 ASN 71 H -0.02 0.04 0.28 -0.55 8.53 8.29 1neeA2 ASN 71 HA -0.04 0.13 0.47 -0.75 4.76 4.57 1neeA2 ASN 71 HB2 -0.02 -0.04 -0.42 -0.04 2.88 2.35 1neeA2 ASN 71 HB3 -0.03 0.05 -0.17 -0.04 2.79 2.59 1neeA2 ASN 71 HD21 -0.04 0.08 -0.03 -0.04 7.03 7.01 1neeA2 ASN 71 HD22 -0.03 0.01 0.03 -0.04 7.74 7.71 1neeA2 LEU 72 H -0.06 0.17 0.09 -0.55 8.37 8.03 1neeA2 LEU 72 HA -0.10 -0.03 0.55 -0.75 4.35 4.02 1neeA2 LEU 72 HB2 -0.08 0.03 0.16 -0.04 1.64 1.70 1neeA2 LEU 72 HB3 -0.12 0.17 0.10 -0.04 1.64 1.74 1neeA2 LEU 72 HG -0.16 0.04 -0.01 -0.04 1.64 1.47 1neeA2 LEU 72 HD13 -0.15 -0.05 -0.24 -0.04 0.93 0.45 1neeA2 LEU 72 HD23 -0.07 0.00 0.04 -0.04 0.89 0.82 1neeA2 GLU 73 H -0.13 0.05 0.24 -0.55 8.60 8.21 1neeA2 GLU 73 HA -0.08 0.15 0.84 -0.75 4.29 4.45 1neeA2 GLU 73 HB2 -0.13 0.43 0.23 -0.04 2.09 2.58 1neeA2 GLU 73 HB3 -0.16 -0.08 -0.01 -0.04 1.99 1.69 1neeA2 GLU 73 HG2 -0.04 -0.02 -0.01 -0.04 2.34 2.23 1neeA2 GLU 73 HG3 -0.05 -0.07 0.07 -0.04 2.34 2.25 1neeA2 GLY 74 H -0.07 0.08 0.13 -0.55 8.43 8.02 1neeA2 GLY 74 HA2 -0.05 0.03 0.36 -0.51 4.01 3.83 1neeA2 GLY 74 HA3 -0.10 -0.01 0.34 -0.51 4.01 3.73 1neeA2 GLY 75 H -0.04 0.07 0.15 -0.55 8.43 8.07 1neeA2 GLY 75 HA2 -0.03 0.07 0.39 -0.51 4.01 3.93 1neeA2 GLY 75 HA3 -0.03 -0.02 0.35 -0.51 4.01 3.80 1neeA2 ARG 76 H -0.07 -0.10 -0.35 -0.55 8.46 7.39 1neeA2 ARG 76 HA -0.04 0.14 0.66 -0.75 4.34 4.34 1neeA2 ARG 76 HB2 -0.09 -0.00 0.01 -0.04 1.90 1.77 1neeA2 ARG 76 HB3 -0.02 0.09 0.24 -0.04 1.80 2.07 1neeA2 ARG 76 HG2 -0.03 -0.15 -0.01 -0.04 1.67 1.44 1neeA2 ARG 76 HG3 -0.01 0.00 -0.03 -0.04 1.67 1.59 1neeA2 ARG 76 HD2 0.02 0.02 0.07 -0.04 3.22 3.28 1neeA2 ARG 76 HD3 -0.00 0.05 -0.06 -0.04 3.22 3.16 1neeA2 ALA 77 H -0.07 0.42 0.13 -0.55 8.40 8.33 1neeA2 ALA 77 HA -0.14 0.24 0.96 -0.75 4.34 4.64 1neeA2 ALA 77 HB3 -0.21 -0.03 0.13 -0.04 1.41 1.26 1neeA2 ILE 78 H -0.19 0.55 0.06 -0.55 8.25 8.12 1neeA2 ILE 78 HA -0.23 0.19 1.00 -0.75 4.18 4.38 1neeA2 ILE 78 HB -0.37 -0.02 0.13 -0.04 1.89 1.58 1neeA2 ILE 78 HG12 -2.55 -0.00 -0.10 -0.04 1.49 -1.20 1neeA2 ILE 78 HG13 -1.07 -0.07 -0.07 -0.04 1.21 -0.04 1neeA2 ILE 78 HG23 -0.36 0.00 -0.10 -0.04 0.93 0.43 1neeA2 ILE 78 HD13 -0.38 0.11 -0.20 -0.04 0.88 0.37 1neeA2 LEU 79 H 0.00 0.33 0.32 -0.55 8.37 8.48 1neeA2 LEU 79 HA -0.02 0.56 0.97 -0.75 4.35 5.10 1neeA2 LEU 79 HB2 0.00 -0.13 0.18 -0.04 1.64 1.66 1neeA2 LEU 79 HB3 -0.00 0.06 -0.01 -0.04 1.64 1.64 1neeA2 LEU 79 HG 0.12 0.00 0.11 -0.04 1.64 1.83 1neeA2 LEU 79 HD13 0.02 -0.04 -0.16 -0.04 0.93 0.71 1neeA2 LEU 79 HD23 0.18 0.01 0.00 -0.04 0.89 1.04 1neeA2 GLN 80 H 0.00 0.12 0.24 -0.55 8.47 8.28 1neeA2 GLN 80 HA 0.06 0.03 1.05 -0.75 4.36 4.75 1neeA2 GLN 80 HB2 0.02 -0.03 -0.03 -0.04 2.15 2.06 1neeA2 GLN 80 HB3 0.01 -0.03 0.07 -0.04 2.02 2.03 1neeA2 GLN 80 HG2 0.06 0.15 0.00 -0.04 2.40 2.57 1neeA2 GLN 80 HG3 0.05 0.01 -0.09 -0.04 2.39 2.32 1neeA2 GLN 80 HE21 0.02 0.02 -0.03 -0.04 6.97 6.94 1neeA2 GLN 80 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.62 1neeA2 GLY 81 H 0.04 0.15 0.07 -0.55 8.43 8.14 1neeA2 GLY 81 HA2 -0.03 0.07 0.59 -0.51 4.01 4.13 1neeA2 GLY 81 HA3 -0.08 -0.01 0.43 -0.51 4.01 3.84 1neeA2 LYS 82 H -0.07 0.06 0.08 -0.55 8.42 7.94 1neeA2 LYS 82 HA 0.06 0.14 0.36 -0.75 4.32 4.11 1neeA2 LYS 82 HB2 0.00 -0.03 0.23 -0.04 1.87 2.03 1neeA2 LYS 82 HB3 -0.01 0.22 0.12 -0.04 1.79 2.08 1neeA2 LYS 82 HG2 -0.06 0.12 -0.03 -0.04 1.46 1.45 1neeA2 LYS 82 HG3 -0.09 -0.21 -0.28 -0.04 1.46 0.84 1neeA2 LYS 82 HD2 -0.10 0.08 -0.05 -0.04 1.69 1.58 1neeA2 LYS 82 HD3 -0.05 -0.21 -0.07 -0.04 1.68 1.32 1neeA2 LYS 82 HE2 -0.10 0.01 0.05 -0.04 2.99 2.91 1neeA2 LYS 82 HE3 -0.13 0.10 0.06 -0.04 2.99 2.98 1neeA2 PHE 83 H 0.16 0.07 -0.01 -0.55 8.34 8.01 1neeA2 PHE 83 HA 0.10 0.11 0.47 -0.75 4.62 4.54 1neeA2 PHE 83 HB2 0.09 0.01 0.12 -0.04 3.15 3.33 1neeA2 PHE 83 HB3 0.11 -0.05 0.22 -0.04 3.06 3.30 1neeA2 PHE 83 HD2 0.11 -0.03 0.03 -0.04 7.28 7.34 1neeA2 PHE 83 HE2 0.13 0.08 -0.03 -0.04 7.38 7.52 1neeA2 PHE 83 HZ 0.14 0.13 -0.09 -0.04 7.32 7.46 1neeA2 THR 84 H 0.21 0.93 -0.67 -0.55 8.28 8.20 1neeA2 THR 84 HA 0.02 0.05 0.31 -0.75 4.39 4.02 1neeA2 THR 84 HB -0.22 0.05 0.04 -0.04 4.32 4.15 1neeA2 THR 84 HG23 0.07 -0.01 -0.14 -0.04 1.22 1.10 1neeA2 HIS 85 H 0.10 0.61 0.04 -0.55 8.41 8.62 1neeA2 HIS 85 HA -0.09 -0.18 0.21 -0.75 4.63 3.82 1neeA2 HIS 85 HB2 -0.36 0.01 0.15 -0.04 3.26 3.02 1neeA2 HIS 85 HB3 0.06 0.00 -0.05 -0.04 3.20 3.17 1neeA2 HIS 85 HD2 -0.31 -0.04 0.01 -0.04 6.97 6.59 1neeA2 HIS 85 HE1 -0.01 -0.02 -0.09 -0.04 7.75 7.59 1neeA2 PHE 86 H 0.15 -0.11 -0.76 -0.55 8.34 7.07 1neeA2 PHE 86 HA 0.01 0.30 0.68 -0.75 4.62 4.85 1neeA2 PHE 86 HB2 0.04 -0.04 0.02 -0.04 3.15 3.14 1neeA2 PHE 86 HB3 0.08 -0.00 0.07 -0.04 3.06 3.18 1neeA2 PHE 86 HD2 -0.02 -0.03 -0.01 -0.04 7.28 7.18 1neeA2 PHE 86 HE2 0.00 0.00 0.00 -0.04 7.38 7.34 1neeA2 PHE 86 HZ 0.02 0.01 0.00 -0.04 7.32 7.30 1neeA2 LEU 87 H 0.36 0.10 0.04 -0.55 8.37 8.33 1neeA2 LEU 87 HA 0.06 0.19 0.43 -0.75 4.35 4.28 1neeA2 LEU 87 HB2 0.44 0.00 0.10 -0.04 1.64 2.14 1neeA2 LEU 87 HB3 0.27 -0.02 -0.02 -0.04 1.64 1.83 1neeA2 LEU 87 HG 0.31 0.03 -0.04 -0.04 1.64 1.90 1neeA2 LEU 87 HD13 -0.45 0.01 0.00 -0.04 0.93 0.45 1neeA2 LEU 87 HD23 0.15 0.01 -0.00 -0.04 0.89 1.00 1neeA2 ILE 88 H -0.31 -0.03 -0.10 -0.55 8.25 7.26 1neeA2 ILE 88 HA -0.27 0.22 0.36 -0.75 4.18 3.74 1neeA2 ILE 88 HB -0.22 -0.14 0.05 -0.04 1.89 1.54 1neeA2 ILE 88 HG12 -1.56 0.11 0.02 -0.04 1.49 0.02 1neeA2 ILE 88 HG13 -1.25 -0.12 0.07 -0.04 1.21 -0.13 1neeA2 ILE 88 HG23 -0.15 0.00 -0.03 -0.04 0.93 0.71 1neeA2 ILE 88 HD13 -0.57 0.01 0.01 -0.04 0.88 0.29 1neeA2 ASN 89 H -0.15 -0.08 -0.33 -0.55 8.53 7.42 1neeA2 ASN 89 HA -0.33 -0.00 0.32 -0.75 4.76 4.00 1neeA2 ASN 89 HB2 -0.37 -0.25 0.08 -0.04 2.88 2.30 1neeA2 ASN 89 HB3 -0.24 0.38 -0.02 -0.04 2.79 2.86 1neeA2 ASN 89 HD21 -0.46 0.14 0.03 -0.04 7.03 6.70 1neeA2 ASN 89 HD22 -0.58 -0.01 -0.01 -0.04 7.74 7.10 1neeA2 GLU 90 H -0.10 0.33 -0.44 -0.55 8.60 7.85 1neeA2 GLU 90 HA -0.10 0.03 0.36 -0.75 4.29 3.82 1neeA2 GLU 90 HB2 -0.01 0.44 0.20 -0.04 2.09 2.68 1neeA2 GLU 90 HB3 -0.03 -0.01 0.04 -0.04 1.99 1.95 1neeA2 GLU 90 HG2 -0.05 -0.03 0.03 -0.04 2.34 2.24 1neeA2 GLU 90 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 1neeA2 ARG 91 H -0.09 0.50 -0.04 -0.55 8.46 8.27 1neeA2 ARG 91 HA -0.08 0.01 0.40 -0.75 4.34 3.91 1neeA2 ARG 91 HB2 -0.13 0.11 0.32 -0.04 1.90 2.15 1neeA2 ARG 91 HB3 -0.10 0.25 0.17 -0.04 1.80 2.08 1neeA2 ARG 91 HG2 -0.15 -0.11 0.11 -0.04 1.67 1.48 1neeA2 ARG 91 HG3 -0.25 -0.10 0.12 -0.04 1.67 1.40 1neeA2 ARG 91 HD2 -0.30 -0.12 0.11 -0.04 3.22 2.86 1neeA2 ARG 91 HD3 -0.14 0.43 0.20 -0.04 3.22 3.68 1neeA2 ILE 92 H -0.10 0.53 -0.17 -0.55 8.25 7.96 1neeA2 ILE 92 HA -0.04 0.14 -0.05 -0.75 4.18 3.48 1neeA2 ILE 92 HB -0.09 0.08 0.12 -0.04 1.89 1.96 1neeA2 ILE 92 HG12 -0.06 -0.10 -0.07 -0.04 1.49 1.22 1neeA2 ILE 92 HG13 -0.09 0.17 0.08 -0.04 1.21 1.32 1neeA2 ILE 92 HG23 -0.01 -0.05 -0.14 -0.04 0.93 0.69 1neeA2 ILE 92 HD13 -0.02 -0.11 -0.17 -0.04 0.88 0.54 1neeA2 GLU 93 H -0.10 0.66 -0.15 -0.55 8.60 8.47 1neeA2 GLU 93 HA -0.09 -0.13 0.31 -0.75 4.29 3.62 1neeA2 GLU 93 HB2 -0.12 0.27 0.23 -0.04 2.09 2.43 1neeA2 GLU 93 HB3 -0.11 0.01 -0.06 -0.04 1.99 1.79 1neeA2 GLU 93 HG2 -0.09 -0.11 0.05 -0.04 2.34 2.15 1neeA2 GLU 93 HG3 -0.14 -0.02 0.00 -0.04 2.34 2.15 1neeA2 ASP 94 H -0.07 0.44 -0.64 -0.55 8.40 7.59 1neeA2 ASP 94 HA -0.11 0.00 0.37 -0.75 4.63 4.14 1neeA2 ASP 94 HB2 -0.07 0.11 0.16 -0.04 2.71 2.87 1neeA2 ASP 94 HB3 -0.06 0.02 -0.00 -0.04 2.70 2.61 1neeA2 TYR 95 H 0.04 0.53 0.02 -0.55 8.29 8.34 1neeA2 TYR 95 HA -0.08 0.07 0.66 -0.75 4.56 4.46 1neeA2 TYR 95 HB2 -0.08 0.16 0.15 -0.04 3.06 3.24 1neeA2 TYR 95 HB3 -0.06 -0.10 0.20 -0.04 2.98 2.98 1neeA2 TYR 95 HD2 -0.05 0.01 -0.14 -0.04 7.15 6.94 1neeA2 TYR 95 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.79 1neeA2 VAL 96 H 0.08 0.58 0.18 -0.55 8.24 8.53 1neeA2 VAL 96 HA 0.12 0.02 0.41 -0.75 4.13 3.92 1neeA2 VAL 96 HB 0.02 -0.04 0.08 -0.04 2.12 2.14 1neeA2 VAL 96 HG13 -0.03 0.01 -0.19 -0.04 0.97 0.72 1neeA2 VAL 96 HG23 0.08 -0.02 -0.03 -0.04 0.95 0.95 1neeA2 ASN 97 H -0.16 0.34 -0.40 -0.55 8.53 7.77 1neeA2 ASN 97 HA -1.50 0.08 0.91 -0.75 4.76 3.49 1neeA2 ASN 97 HB2 -0.27 0.34 0.24 -0.04 2.88 3.16 1neeA2 ASN 97 HB3 -0.48 -0.14 0.17 -0.04 2.79 2.30 1neeA2 ASN 97 HD21 -0.10 0.05 0.04 -0.04 7.03 6.98 1neeA2 ASN 97 HD22 -0.02 -0.05 -0.05 -0.04 7.74 7.59 1neeA2 LYS 98 H -0.35 0.45 -0.47 -0.55 8.42 7.49 1neeA2 LYS 98 HA -0.22 0.19 0.61 -0.75 4.32 4.15 1neeA2 LYS 98 HB2 -0.13 -0.16 0.14 -0.04 1.87 1.68 1neeA2 LYS 98 HB3 -0.19 0.43 0.29 -0.04 1.79 2.28 1neeA2 LYS 98 HG2 -0.08 0.36 0.15 -0.04 1.46 1.86 1neeA2 LYS 98 HG3 -0.02 -0.18 0.03 -0.04 1.46 1.25 1neeA2 LYS 98 HD2 0.03 -0.16 -0.14 -0.04 1.69 1.38 1neeA2 LYS 98 HD3 -0.10 0.00 -0.03 -0.04 1.68 1.51 1neeA2 LYS 98 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.86 1neeA2 LYS 98 HE3 -0.07 0.05 -0.01 -0.04 2.99 2.92 1neeA2 PHE 99 H -0.90 0.17 -0.27 -0.55 8.34 6.79 1neeA2 PHE 99 HA -0.04 -0.14 0.62 -0.75 4.62 4.31 1neeA2 PHE 99 HB2 -0.02 0.07 -0.02 -0.04 3.15 3.14 1neeA2 PHE 99 HB3 -0.01 0.05 0.08 -0.04 3.06 3.14 1neeA2 PHE 99 HD2 -0.02 0.04 0.04 -0.04 7.28 7.29 1neeA2 PHE 99 HE2 -0.00 0.13 0.13 -0.04 7.38 7.59 1neeA2 PHE 99 HZ -0.00 0.00 0.03 -0.04 7.32 7.31 1neeA2 VAL 100 H -0.42 0.14 -0.07 -0.55 8.24 7.33 1neeA2 VAL 100 HA -0.05 0.13 0.50 -0.75 4.13 3.96 1neeA2 VAL 100 HB -0.04 0.04 0.12 -0.04 2.12 2.20 1neeA2 VAL 100 HG13 0.26 -0.00 0.01 -0.04 0.97 1.20 1neeA2 VAL 100 HG23 -0.20 -0.00 -0.02 -0.04 0.95 0.68 1neeA2 ILE 101 H -0.25 -0.08 -0.68 -0.55 8.25 6.70 1neeA2 ILE 101 HA -0.17 0.20 0.92 -0.75 4.18 4.37 1neeA2 ILE 101 HB -0.18 0.06 0.17 -0.04 1.89 1.90 1neeA2 ILE 101 HG12 -0.13 -0.06 -0.09 -0.04 1.49 1.18 1neeA2 ILE 101 HG13 -0.21 -0.16 -0.17 -0.04 1.21 0.63 1neeA2 ILE 101 HG23 -0.09 -0.01 -0.08 -0.04 0.93 0.71 1neeA2 ILE 101 HD13 -0.16 -0.05 -0.09 -0.04 0.88 0.55 1neeA2 CYS 102 H -0.15 0.19 0.01 -0.55 8.50 8.01 1neeA2 CYS 102 HA -0.01 0.23 0.72 -0.75 4.58 4.76 1neeA2 CYS 102 HB2 -0.09 -0.02 0.18 -0.04 2.97 3.00 1neeA2 CYS 102 HB3 -0.05 -0.06 0.11 -0.04 2.97 2.92 1neeA2 HIS 103 H -0.16 0.05 -0.37 -0.55 8.41 7.38 1neeA2 HIS 103 HA 0.03 0.16 0.33 -0.75 4.63 4.40 1neeA2 HIS 103 HB2 -0.00 0.23 -0.28 -0.04 3.26 3.17 1neeA2 HIS 103 HB3 0.01 -0.08 0.18 -0.04 3.20 3.27 1neeA2 HIS 103 HD2 0.02 -0.05 -0.02 -0.04 6.97 6.87 1neeA2 HIS 103 HE1 -0.00 -0.02 -0.07 -0.04 7.75 7.61 1neeA2 GLU 104 H 0.07 0.11 0.13 -0.55 8.60 8.37 1neeA2 GLU 104 HA 0.08 -0.04 0.26 -0.75 4.29 3.83 1neeA2 GLU 104 HB2 0.05 -0.04 0.09 -0.04 2.09 2.15 1neeA2 GLU 104 HB3 0.09 -0.03 -0.01 -0.04 1.99 2.00 1neeA2 GLU 104 HG2 0.09 -0.01 -0.41 -0.04 2.34 1.97 1neeA2 GLU 104 HG3 0.06 0.12 0.34 -0.04 2.34 2.81 1neeA2 CYS 105 H 0.01 0.11 -0.18 -0.55 8.50 7.89 1neeA2 CYS 105 HA 0.01 0.12 0.30 -0.75 4.58 4.26 1neeA2 CYS 105 HB2 -0.02 0.02 0.05 -0.04 2.97 2.98 1neeA2 CYS 105 HB3 -0.03 -0.01 0.16 -0.04 2.97 3.04 1neeA2 ASN 106 H 0.02 0.89 -0.14 -0.55 8.53 8.75 1neeA2 ASN 106 HA 0.01 0.07 0.45 -0.75 4.76 4.53 1neeA2 ASN 106 HB2 0.01 -0.03 0.20 -0.04 2.88 3.02 1neeA2 ASN 106 HB3 0.01 0.00 0.06 -0.04 2.79 2.82 1neeA2 ASN 106 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 1neeA2 ASN 106 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.66 1neeA2 ARG 107 H 0.01 0.09 0.04 -0.55 8.46 8.05 1neeA2 ARG 107 HA 0.00 0.24 0.83 -0.75 4.34 4.66 1neeA2 ARG 107 HB2 0.00 -0.05 0.14 -0.04 1.90 1.95 1neeA2 ARG 107 HB3 0.00 0.01 0.19 -0.04 1.80 1.96 1neeA2 ARG 107 HG2 0.00 -0.03 0.02 -0.04 1.67 1.62 1neeA2 ARG 107 HG3 0.00 0.08 0.00 -0.04 1.67 1.71 1neeA2 ARG 107 HD2 0.00 0.02 -0.10 -0.04 3.22 3.11 1neeA2 ARG 107 HD3 0.01 -0.15 -0.33 -0.04 3.22 2.70 1neeA2 PRO 108 HA 0.00 0.02 0.33 -0.51 4.44 4.28 1neeA2 PRO 108 HB2 -0.00 -0.04 -0.08 -0.04 2.28 2.12 1neeA2 PRO 108 HB3 -0.00 -0.01 -0.00 -0.04 2.02 1.97 1neeA2 PRO 108 HG2 -0.00 0.07 -0.09 -0.04 2.03 1.96 1neeA2 PRO 108 HG3 0.00 0.06 -0.09 -0.04 2.03 1.96 1neeA2 PRO 108 HD2 -0.00 0.25 -0.19 -0.04 3.68 3.70 1neeA2 PRO 108 HD3 0.00 -0.12 -1.25 -0.04 3.65 2.25 1neeA2 ASP 109 H -0.00 0.12 0.10 -0.55 8.40 8.07 1neeA2 ASP 109 HA -0.00 0.21 0.66 -0.75 4.63 4.74 1neeA2 ASP 109 HB2 -0.00 -0.01 0.22 -0.04 2.71 2.87 1neeA2 ASP 109 HB3 -0.00 0.04 0.12 -0.04 2.70 2.82 1neeA2 THR 110 H -0.00 0.37 -0.80 -0.55 8.28 7.29 1neeA2 THR 110 HA -0.00 0.19 0.73 -0.75 4.39 4.56 1neeA2 THR 110 HB -0.01 0.04 -0.17 -0.04 4.32 4.15 1neeA2 THR 110 HG23 -0.00 -0.04 -0.25 -0.04 1.22 0.88 1neeA2 ARG 111 H -0.00 0.11 0.05 -0.55 8.46 8.07 1neeA2 ARG 111 HA -0.00 0.18 0.71 -0.75 4.34 4.47 1neeA2 ARG 111 HB2 -0.00 -0.04 0.13 -0.04 1.90 1.95 1neeA2 ARG 111 HB3 -0.00 -0.01 0.10 -0.04 1.80 1.85 1neeA2 ARG 111 HG2 0.00 -0.01 -0.03 -0.04 1.67 1.59 1neeA2 ARG 111 HG3 -0.00 0.07 0.01 -0.04 1.67 1.71 1neeA2 ARG 111 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1neeA2 ARG 111 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 1neeA2 ILE 112 H -0.00 0.31 0.17 -0.55 8.25 8.18 1neeA2 ILE 112 HA -0.01 0.20 0.80 -0.75 4.18 4.42 1neeA2 ILE 112 HB -0.01 -0.00 -0.06 -0.04 1.89 1.77 1neeA2 ILE 112 HG12 -0.01 0.10 0.05 -0.04 1.49 1.59 1neeA2 ILE 112 HG13 -0.00 -0.06 0.18 -0.04 1.21 1.28 1neeA2 ILE 112 HG23 -0.01 0.01 -0.06 -0.04 0.93 0.83 1neeA2 ILE 112 HD13 -0.01 0.01 0.03 -0.04 0.88 0.87 1neeA2 ILE 113 H -0.01 0.22 0.25 -0.55 8.25 8.16 1neeA2 ILE 113 HA -0.00 0.16 0.85 -0.75 4.18 4.43 1neeA2 ILE 113 HB 0.00 -0.06 0.04 -0.04 1.89 1.83 1neeA2 ILE 113 HG12 -0.00 -0.04 -0.70 -0.04 1.49 0.71 1neeA2 ILE 113 HG13 0.00 -0.02 -0.14 -0.04 1.21 1.01 1neeA2 ILE 113 HG23 0.00 -0.00 -0.12 -0.04 0.93 0.77 1neeA2 ILE 113 HD13 0.00 0.08 -0.03 -0.04 0.88 0.89 1neeA2 ARG 114 H -0.00 0.22 0.17 -0.55 8.46 8.30 1neeA2 ARG 114 HA -0.01 0.41 1.04 -0.75 4.34 5.02 1neeA2 ARG 114 HB2 -0.01 -0.06 0.11 -0.04 1.90 1.90 1neeA2 ARG 114 HB3 -0.02 0.04 -0.03 -0.04 1.80 1.75 1neeA2 ARG 114 HG2 0.00 -0.06 0.13 -0.04 1.67 1.70 1neeA2 ARG 114 HG3 -0.00 -0.00 -0.01 -0.04 1.67 1.62 1neeA2 ARG 114 HD2 -0.00 -0.11 0.03 -0.04 3.22 3.09 1neeA2 ARG 114 HD3 -0.00 0.03 0.01 -0.04 3.22 3.21 1neeA2 GLU 115 H 0.01 0.46 0.25 -0.55 8.60 8.77 1neeA2 GLU 115 HA 0.02 0.10 0.90 -0.75 4.29 4.55 1neeA2 GLU 115 HB2 0.02 0.06 -0.10 -0.04 2.09 2.02 1neeA2 GLU 115 HB3 0.02 0.10 0.04 -0.04 1.99 2.11 1neeA2 GLU 115 HG2 0.03 0.05 -0.10 -0.04 2.34 2.28 1neeA2 GLU 115 HG3 0.03 -0.21 0.10 -0.04 2.34 2.22 1neeA2 GLY 116 H 0.03 0.13 0.19 -0.55 8.43 8.23 1neeA2 GLY 116 HA2 0.05 0.06 0.30 -0.51 4.01 3.91 1neeA2 GLY 116 HA3 0.05 0.23 0.78 -0.51 4.01 4.56 1neeA2 ARG 117 H 0.02 -0.00 0.07 -0.55 8.46 8.01 1neeA2 ARG 117 HA 0.02 0.03 0.29 -0.75 4.34 3.92 1neeA2 ARG 117 HB2 0.03 -0.01 -0.44 -0.04 1.90 1.44 1neeA2 ARG 117 HB3 0.02 0.09 0.22 -0.04 1.80 2.09 1neeA2 ARG 117 HG2 0.02 -0.02 0.06 -0.04 1.67 1.69 1neeA2 ARG 117 HG3 0.02 -0.03 -0.02 -0.04 1.67 1.60 1neeA2 ARG 117 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 1neeA2 ARG 117 HD3 0.02 0.05 0.03 -0.04 3.22 3.28 1neeA2 ILE 118 H 0.02 -0.04 -0.28 -0.55 8.25 7.41 1neeA2 ILE 118 HA 0.02 0.01 0.21 -0.75 4.18 3.67 1neeA2 ILE 118 HB 0.08 0.24 0.31 -0.04 1.89 2.48 1neeA2 ILE 118 HG12 0.04 0.00 -0.10 -0.04 1.49 1.39 1neeA2 ILE 118 HG13 0.04 -0.17 -0.60 -0.04 1.21 0.43 1neeA2 ILE 118 HG23 0.18 0.01 -0.02 -0.04 0.93 1.05 1neeA2 ILE 118 HD13 0.07 0.01 -0.06 -0.04 0.88 0.85 1neeA2 SER 119 H 0.00 -0.11 -0.10 -0.55 8.46 7.71 1neeA2 SER 119 HA -0.04 0.15 0.76 -0.75 4.49 4.60 1neeA2 SER 119 HB2 -0.02 0.30 -0.23 -0.04 3.95 3.96 1neeA2 SER 119 HB3 -0.08 0.01 0.00 -0.04 3.93 3.82 1neeA2 LEU 120 H -0.01 -0.03 0.28 -0.55 8.37 8.06 1neeA2 LEU 120 HA -0.02 0.26 1.03 -0.75 4.35 4.87 1neeA2 LEU 120 HB2 0.02 -0.21 0.23 -0.04 1.64 1.64 1neeA2 LEU 120 HB3 0.02 0.25 0.13 -0.04 1.64 2.00 1neeA2 LEU 120 HG 0.03 -0.10 -0.06 -0.04 1.64 1.47 1neeA2 LEU 120 HD13 0.07 -0.02 0.01 -0.04 0.93 0.95 1neeA2 LEU 120 HD23 0.08 0.06 -0.05 -0.04 0.89 0.93 1neeA2 LEU 121 H -0.01 0.63 0.26 -0.55 8.37 8.71 1neeA2 LEU 121 HA -0.01 0.44 0.76 -0.75 4.35 4.78 1neeA2 LEU 121 HB2 -0.04 0.06 -0.09 -0.04 1.64 1.52 1neeA2 LEU 121 HB3 -0.06 -0.03 -0.20 -0.04 1.64 1.31 1neeA2 LEU 121 HG -0.03 0.04 -0.13 -0.04 1.64 1.48 1neeA2 LEU 121 HD13 -0.03 0.02 -0.19 -0.04 0.93 0.68 1neeA2 LEU 121 HD23 -0.07 -0.01 -0.19 -0.04 0.89 0.58 1neeA2 LYS 122 H -0.01 0.30 0.24 -0.55 8.42 8.39 1neeA2 LYS 122 HA -0.01 0.20 0.71 -0.75 4.32 4.46 1neeA2 LYS 122 HB2 -0.00 -0.05 0.02 -0.04 1.87 1.79 1neeA2 LYS 122 HB3 0.00 0.01 -0.04 -0.04 1.79 1.72 1neeA2 LYS 122 HG2 -0.00 0.04 0.08 -0.04 1.46 1.54 1neeA2 LYS 122 HG3 -0.00 -0.04 0.19 -0.04 1.46 1.56 1neeA2 LYS 122 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.62 1neeA2 LYS 122 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1neeA2 LYS 122 HE2 0.00 -0.04 -0.09 -0.04 2.99 2.82 1neeA2 LYS 122 HE3 -0.00 0.30 0.01 -0.04 2.99 3.26 1neeA2 CYS 123 H -0.01 0.13 -0.05 -0.55 8.50 8.02 1neeA2 CYS 123 HA -0.01 0.13 0.62 -0.75 4.58 4.56 1neeA2 CYS 123 HB2 -0.01 0.03 -0.43 -0.04 2.97 2.52 1neeA2 CYS 123 HB3 -0.00 0.05 -0.26 -0.04 2.97 2.72 1neeA2 GLU 124 H -0.00 0.18 -0.10 -0.55 8.60 8.13 1neeA2 GLU 124 HA 0.00 0.18 0.46 -0.75 4.29 4.17 1neeA2 GLU 124 HB2 0.00 -0.03 0.10 -0.04 2.09 2.11 1neeA2 GLU 124 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.94 1neeA2 GLU 124 HG2 0.00 0.08 0.15 -0.04 2.34 2.53 1neeA2 GLU 124 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 1neeA2 ALA 125 H -0.00 -0.08 -0.41 -0.55 8.40 7.36 1neeA2 ALA 125 HA -0.01 0.18 0.63 -0.75 4.34 4.38 1neeA2 ALA 125 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.33 1neeA2 CYS 126 H -0.00 -0.00 -0.14 -0.55 8.50 7.81 1neeA2 CYS 126 HA -0.01 0.09 0.42 -0.75 4.58 4.33 1neeA2 CYS 126 HB2 0.05 0.17 0.10 -0.04 2.97 3.24 1neeA2 CYS 126 HB3 0.01 -0.10 0.05 -0.04 2.97 2.89 1neeA2 GLY 127 H 0.00 0.73 -0.31 -0.55 8.43 8.31 1neeA2 GLY 127 HA2 0.02 -0.04 0.27 -0.51 4.01 3.75 1neeA2 GLY 127 HA3 0.03 0.13 0.82 -0.51 4.01 4.48 1neeA2 ALA 128 H 0.00 0.27 0.17 -0.55 8.40 8.30 1neeA2 ALA 128 HA 0.00 0.15 0.46 -0.75 4.34 4.19 1neeA2 ALA 128 HB3 0.00 -0.02 -0.11 -0.04 1.41 1.24 1neeA2 LYS 129 H -0.00 0.16 0.12 -0.55 8.42 8.13 1neeA2 LYS 129 HA -0.02 0.17 0.64 -0.75 4.32 4.36 1neeA2 LYS 129 HB2 -0.02 -0.19 -0.37 -0.04 1.87 1.25 1neeA2 LYS 129 HB3 -0.02 0.45 -0.27 -0.04 1.79 1.91 1neeA2 LYS 129 HG2 -0.04 0.18 0.06 -0.04 1.46 1.62 1neeA2 LYS 129 HG3 -0.05 -0.02 -0.25 -0.04 1.46 1.10 1neeA2 LYS 129 HD2 -0.04 0.26 -0.05 -0.04 1.69 1.83 1neeA2 LYS 129 HD3 -0.05 -0.06 0.06 -0.04 1.68 1.60 1neeA2 LYS 129 HE2 -0.09 -0.06 -0.17 -0.04 2.99 2.63 1neeA2 LYS 129 HE3 -0.10 0.02 -0.09 -0.04 2.99 2.78 1neeA2 ALA 130 H -0.01 0.16 0.14 -0.55 8.40 8.14 1neeA2 ALA 130 HA 0.02 0.05 0.56 -0.75 4.34 4.22 1neeA2 ALA 130 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1neeA2 PRO 131 HA 0.01 0.04 0.13 -0.51 4.44 4.10 1neeA2 PRO 131 HB2 0.01 0.03 -0.09 -0.04 2.28 2.19 1neeA2 PRO 131 HB3 0.01 0.01 -0.00 -0.04 2.02 1.99 1neeA2 PRO 131 HG2 0.02 -0.13 0.08 -0.04 2.03 1.95 1neeA2 PRO 131 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1neeA2 PRO 131 HD2 0.02 0.02 0.20 -0.04 3.68 3.88 1neeA2 PRO 131 HD3 0.01 0.46 0.36 -0.04 3.65 4.43 1neeA2 LEU 132 H 0.03 0.05 -0.07 -0.55 8.37 7.83 1neeA2 LEU 132 HA 0.04 0.24 0.89 -0.75 4.35 4.77 1neeA2 LEU 132 HB2 0.02 -0.00 -0.04 -0.04 1.64 1.58 1neeA2 LEU 132 HB3 0.03 -0.12 0.14 -0.04 1.64 1.65 1neeA2 LEU 132 HG 0.03 0.04 0.02 -0.04 1.64 1.69 1neeA2 LEU 132 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 1neeA2 LEU 132 HD23 0.03 0.01 -0.13 -0.04 0.89 0.75 1neeA2 LYS 133 H 0.04 0.07 0.01 -0.55 8.42 7.99 1neeA2 LYS 133 HA 0.08 0.11 0.39 -0.75 4.32 4.15 1neeA2 LYS 133 HB2 0.05 -0.06 -0.36 -0.04 1.87 1.46 1neeA2 LYS 133 HB3 0.04 -0.01 -0.04 -0.04 1.79 1.74 1neeA2 LYS 133 HG2 0.13 -0.04 0.11 -0.04 1.46 1.61 1neeA2 LYS 133 HG3 0.12 0.29 0.20 -0.04 1.46 2.04 1neeA2 LYS 133 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.58 1neeA2 LYS 133 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.63 1neeA2 LYS 133 HE2 0.07 0.08 -0.02 -0.04 2.99 3.07 1neeA2 LYS 133 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1neeA2 ASN 134 H 0.03 0.20 0.17 -0.55 8.53 8.38 1neeA2 ASN 134 HA 0.03 0.22 0.86 -0.75 4.76 5.11 1neeA2 ASN 134 HB2 0.02 0.03 -0.14 -0.04 2.88 2.75 1neeA2 ASN 134 HB3 0.01 0.01 -0.05 -0.04 2.79 2.73 1neeA2 ASN 134 HD21 0.02 0.06 -0.02 -0.04 7.03 7.05 1neeA2 ASN 134 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 1neeA2 VAL 135 H 0.02 0.18 0.06 -0.55 8.24 7.94 1neeA2 VAL 135 HA 0.01 0.16 0.43 -0.75 4.13 3.97 1neeA2 VAL 135 HB 0.01 0.02 0.04 -0.04 2.12 2.16 1neeA2 VAL 135 HG13 0.01 0.01 0.06 -0.04 0.97 1.02 1neeA2 VAL 135 HG23 0.01 0.01 0.04 -0.04 0.95 0.97