============================================================================= 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 -7.544 -13.571 -14.244 -99.200 -91.000 PHE 20 1.000 17.601 -6.637 -17.864 -99.200 -91.000 PHE 25 1.000 3.636 -4.515 -4.160 -99.200 -91.000 TYR 31 0.840 -12.029 -1.454 0.044 -99.200 -91.000 PHE 40 1.000 -11.461 -6.074 13.340 -99.200 -91.000 PHE 44 1.000 -0.314 -8.675 6.771 -99.200 -91.000 HIS 57 0.900 7.396 8.142 5.638 -99.200 -91.000 PHE 61 1.000 0.602 9.604 7.791 -99.200 -91.000 PHE 83 1.000 -3.105 5.013 9.529 -99.200 -91.000 HIS 85 0.900 -12.742 3.134 5.878 -99.200 -91.000 PHE 86 1.000 -11.789 8.610 7.944 -99.200 -91.000 TYR 95 0.840 1.362 3.362 -7.642 -99.200 -91.000 PHE 99 1.000 -2.913 4.737 -15.218 -99.200 -91.000 HIS 103 0.900 -9.320 14.399 -15.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1neeA1 MET 1 H 0.01 0.00 0.07 -0.55 8.47 8.00 1neeA1 MET 1 HA 0.03 0.04 0.03 -0.75 4.52 3.86 1neeA1 MET 1 HB2 -0.00 -0.01 0.02 -0.04 2.15 2.11 1neeA1 MET 1 HB3 -0.01 -0.01 -0.08 -0.04 2.03 1.88 1neeA1 MET 1 HG2 0.00 0.01 0.05 -0.04 2.63 2.65 1neeA1 MET 1 HG3 0.01 0.00 0.04 -0.04 2.56 2.57 1neeA1 MET 1 HE3 -0.03 0.00 -0.01 -0.04 2.10 2.03 1neeA1 ASP 2 H 0.03 0.01 0.00 -0.55 8.40 7.89 1neeA1 ASP 2 HA 0.03 0.29 0.88 -0.75 4.63 5.09 1neeA1 ASP 2 HB2 0.02 -0.09 0.12 -0.04 2.71 2.71 1neeA1 ASP 2 HB3 0.03 0.04 -0.03 -0.04 2.70 2.70 1neeA1 ASP 3 H 0.05 -0.01 0.09 -0.55 8.40 7.99 1neeA1 ASP 3 HA 0.06 0.16 0.57 -0.75 4.63 4.66 1neeA1 ASP 3 HB2 0.07 -0.09 0.21 -0.04 2.71 2.86 1neeA1 ASP 3 HB3 0.12 0.07 0.05 -0.04 2.70 2.90 1neeA1 TYR 4 H 0.19 0.03 0.03 -0.55 8.29 7.99 1neeA1 TYR 4 HA -0.01 0.11 0.47 -0.75 4.56 4.38 1neeA1 TYR 4 HB2 -0.01 -0.09 0.17 -0.04 3.06 3.09 1neeA1 TYR 4 HB3 -0.01 0.06 0.19 -0.04 2.98 3.18 1neeA1 TYR 4 HD2 -0.01 -0.03 -0.02 -0.04 7.15 7.05 1neeA1 TYR 4 HE2 -0.01 -0.00 -0.00 -0.04 6.85 6.80 1neeA1 GLU 5 H 0.00 0.64 0.20 -0.55 8.60 8.90 1neeA1 GLU 5 HA 0.01 0.04 0.18 -0.75 4.29 3.77 1neeA1 GLU 5 HB2 -0.04 0.00 0.16 -0.04 2.09 2.17 1neeA1 GLU 5 HB3 -0.03 -0.11 0.04 -0.04 1.99 1.85 1neeA1 GLU 5 HG2 0.02 0.23 -0.02 -0.04 2.34 2.52 1neeA1 GLU 5 HG3 0.00 0.16 0.17 -0.04 2.34 2.63 1neeA1 LYS 6 H -0.01 0.17 0.06 -0.55 8.42 8.08 1neeA1 LYS 6 HA -0.04 0.24 0.79 -0.75 4.32 4.56 1neeA1 LYS 6 HB2 0.00 0.01 0.10 -0.04 1.87 1.93 1neeA1 LYS 6 HB3 -0.01 -0.03 0.24 -0.04 1.79 1.95 1neeA1 LYS 6 HG2 -0.01 0.07 0.01 -0.04 1.46 1.49 1neeA1 LYS 6 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 1neeA1 LYS 6 HD2 -0.01 -0.05 0.05 -0.04 1.69 1.64 1neeA1 LYS 6 HD3 -0.02 0.04 -0.13 -0.04 1.68 1.52 1neeA1 LYS 6 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1neeA1 LYS 6 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1neeA1 LEU 7 H -0.07 0.27 -0.42 -0.55 8.37 7.61 1neeA1 LEU 7 HA -0.06 0.03 0.54 -0.75 4.35 4.10 1neeA1 LEU 7 HB2 -0.10 -0.06 0.01 -0.04 1.64 1.45 1neeA1 LEU 7 HB3 -0.10 0.07 0.07 -0.04 1.64 1.65 1neeA1 LEU 7 HG -0.09 0.03 0.10 -0.04 1.64 1.63 1neeA1 LEU 7 HD13 -0.09 -0.00 -0.01 -0.04 0.93 0.80 1neeA1 LEU 7 HD23 -0.09 0.01 -0.01 -0.04 0.89 0.75 1neeA1 LEU 8 H -0.05 0.20 0.27 -0.55 8.37 8.25 1neeA1 LEU 8 HA -0.04 0.20 0.61 -0.75 4.35 4.37 1neeA1 LEU 8 HB2 -0.04 -0.03 0.13 -0.04 1.64 1.66 1neeA1 LEU 8 HB3 -0.04 -0.00 0.08 -0.04 1.64 1.64 1neeA1 LEU 8 HG -0.03 0.04 -0.12 -0.04 1.64 1.48 1neeA1 LEU 8 HD13 -0.02 0.01 0.06 -0.04 0.93 0.94 1neeA1 LEU 8 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.83 1neeA1 GLU 9 H -0.06 0.04 -0.19 -0.55 8.60 7.84 1neeA1 GLU 9 HA -0.06 0.03 0.18 -0.75 4.29 3.69 1neeA1 GLU 9 HB2 -0.05 0.04 -0.23 -0.04 2.09 1.81 1neeA1 GLU 9 HB3 -0.04 0.24 0.08 -0.04 1.99 2.23 1neeA1 GLU 9 HG2 -0.03 -0.03 0.12 -0.04 2.34 2.36 1neeA1 GLU 9 HG3 -0.04 -0.08 0.01 -0.04 2.34 2.19 1neeA1 ARG 10 H -0.04 0.04 -0.29 -0.55 8.46 7.61 1neeA1 ARG 10 HA -0.04 0.13 0.59 -0.75 4.34 4.27 1neeA1 ARG 10 HB2 -0.04 -0.07 0.03 -0.04 1.90 1.77 1neeA1 ARG 10 HB3 -0.05 0.09 -0.06 -0.04 1.80 1.74 1neeA1 ARG 10 HG2 -0.05 0.05 -0.09 -0.04 1.67 1.54 1neeA1 ARG 10 HG3 -0.05 -0.00 -0.05 -0.04 1.67 1.52 1neeA1 ARG 10 HD2 -0.11 0.03 -0.08 -0.04 3.22 3.02 1neeA1 ARG 10 HD3 -0.08 0.00 -0.09 -0.04 3.22 3.01 1neeA1 ALA 11 H -0.03 0.21 0.16 -0.55 8.40 8.20 1neeA1 ALA 11 HA -0.01 0.13 0.30 -0.75 4.34 4.00 1neeA1 ALA 11 HB3 -0.01 0.06 -0.12 -0.04 1.41 1.30 1neeA1 ILE 12 H -0.02 0.03 -0.61 -0.55 8.25 7.10 1neeA1 ILE 12 HA 0.02 0.30 0.73 -0.75 4.18 4.48 1neeA1 ILE 12 HB -0.08 -0.11 -0.11 -0.04 1.89 1.56 1neeA1 ILE 12 HG12 -0.04 0.01 -0.16 -0.04 1.49 1.27 1neeA1 ILE 12 HG13 -0.03 0.26 -0.64 -0.04 1.21 0.76 1neeA1 ILE 12 HG23 -0.15 0.01 0.02 -0.04 0.93 0.78 1neeA1 ILE 12 HD13 -0.07 -0.08 -0.06 -0.04 0.88 0.63 1neeA1 ASP 13 H 0.01 0.07 -0.48 -0.55 8.40 7.45 1neeA1 ASP 13 HA 0.05 0.19 0.50 -0.75 4.63 4.63 1neeA1 ASP 13 HB2 -0.00 -0.01 -0.37 -0.04 2.71 2.29 1neeA1 ASP 13 HB3 0.01 -0.29 0.16 -0.04 2.70 2.53 1neeA1 GLN 14 H 0.01 0.08 0.12 -0.55 8.47 8.13 1neeA1 GLN 14 HA 0.02 0.24 0.74 -0.75 4.36 4.60 1neeA1 GLN 14 HB2 0.01 -0.03 0.08 -0.04 2.15 2.17 1neeA1 GLN 14 HB3 0.01 0.01 -0.01 -0.04 2.02 1.98 1neeA1 GLN 14 HG2 0.01 0.05 0.05 -0.04 2.40 2.47 1neeA1 GLN 14 HG3 0.01 -0.01 0.01 -0.04 2.39 2.36 1neeA1 GLN 14 HE21 0.01 0.03 0.06 -0.04 6.97 7.02 1neeA1 GLN 14 HE22 0.01 -0.01 0.04 -0.04 7.69 7.69 1neeA1 LEU 15 H 0.00 -0.12 0.02 -0.55 8.37 7.72 1neeA1 LEU 15 HA -0.00 0.11 0.47 -0.75 4.35 4.17 1neeA1 LEU 15 HB2 -0.01 -0.13 0.24 -0.04 1.64 1.69 1neeA1 LEU 15 HB3 -0.01 0.07 0.14 -0.04 1.64 1.79 1neeA1 LEU 15 HG -0.01 0.07 0.10 -0.04 1.64 1.76 1neeA1 LEU 15 HD13 -0.02 0.01 0.09 -0.04 0.93 0.97 1neeA1 LEU 15 HD23 -0.03 0.02 0.05 -0.04 0.89 0.89 1neeA1 PRO 16 HA 0.01 0.15 0.33 -0.51 4.44 4.42 1neeA1 PRO 16 HB2 0.01 -0.04 0.01 -0.04 2.28 2.22 1neeA1 PRO 16 HB3 0.01 0.06 0.15 -0.04 2.02 2.20 1neeA1 PRO 16 HG2 -0.00 -0.06 0.10 -0.04 2.03 2.03 1neeA1 PRO 16 HG3 0.00 0.06 0.11 -0.04 2.03 2.16 1neeA1 PRO 16 HD2 -0.00 -0.02 0.29 -0.04 3.68 3.90 1neeA1 PRO 16 HD3 0.00 0.29 0.30 -0.04 3.65 4.21 1neeA1 PRO 17 HA 0.02 0.20 0.34 -0.51 4.44 4.48 1neeA1 PRO 17 HB2 0.03 0.02 0.13 -0.04 2.28 2.42 1neeA1 PRO 17 HB3 0.03 0.06 0.13 -0.04 2.02 2.19 1neeA1 PRO 17 HG2 0.02 0.01 -0.02 -0.04 2.03 2.00 1neeA1 PRO 17 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 1neeA1 PRO 17 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 1neeA1 PRO 17 HD3 0.02 0.17 0.16 -0.04 3.65 3.95 1neeA1 GLU 18 H 0.00 0.24 -1.25 -0.55 8.60 7.04 1neeA1 GLU 18 HA 0.03 0.02 0.29 -0.75 4.29 3.87 1neeA1 GLU 18 HB2 -0.00 0.03 0.03 -0.04 2.09 2.10 1neeA1 GLU 18 HB3 -0.02 -0.01 -0.06 -0.04 1.99 1.87 1neeA1 GLU 18 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 1neeA1 GLU 18 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.29 1neeA1 VAL 19 H -0.04 0.13 -0.12 -0.55 8.24 7.66 1neeA1 VAL 19 HA -0.24 0.03 0.54 -0.75 4.13 3.71 1neeA1 VAL 19 HB -0.11 0.01 -0.09 -0.04 2.12 1.89 1neeA1 VAL 19 HG13 -0.33 0.01 -0.10 -0.04 0.97 0.51 1neeA1 VAL 19 HG23 -0.10 -0.01 -0.02 -0.04 0.95 0.78 1neeA1 PHE 20 H -0.67 0.08 0.17 -0.55 8.34 7.36 1neeA1 PHE 20 HA 0.01 0.14 0.56 -0.75 4.62 4.57 1neeA1 PHE 20 HB2 0.01 -0.02 0.00 -0.04 3.15 3.10 1neeA1 PHE 20 HB3 0.01 0.06 0.09 -0.04 3.06 3.18 1neeA1 PHE 20 HD2 0.01 0.05 0.01 -0.04 7.28 7.31 1neeA1 PHE 20 HE2 0.00 -0.01 0.04 -0.04 7.38 7.37 1neeA1 PHE 20 HZ 0.00 -0.01 0.03 -0.04 7.32 7.30 1neeA1 GLU 21 H 0.12 0.31 0.22 -0.55 8.60 8.70 1neeA1 GLU 21 HA 0.11 0.01 0.35 -0.75 4.29 4.01 1neeA1 GLU 21 HB2 -0.03 0.11 -0.61 -0.04 2.09 1.52 1neeA1 GLU 21 HB3 0.01 0.06 -0.22 -0.04 1.99 1.79 1neeA1 GLU 21 HG2 0.03 -0.15 0.15 -0.04 2.34 2.33 1neeA1 GLU 21 HG3 0.03 0.05 0.16 -0.04 2.34 2.53 1neeA1 THR 22 H 0.05 0.14 0.13 -0.55 8.28 8.05 1neeA1 THR 22 HA 0.06 0.15 0.82 -0.75 4.39 4.66 1neeA1 THR 22 HB 0.05 -0.02 0.11 -0.04 4.32 4.42 1neeA1 THR 22 HG23 0.06 0.00 -0.12 -0.04 1.22 1.13 1neeA1 LYS 23 H 0.06 0.20 0.12 -0.55 8.42 8.24 1neeA1 LYS 23 HA 0.02 0.08 0.64 -0.75 4.32 4.31 1neeA1 LYS 23 HB2 0.10 -0.00 0.18 -0.04 1.87 2.11 1neeA1 LYS 23 HB3 0.07 0.01 -0.01 -0.04 1.79 1.82 1neeA1 LYS 23 HG2 0.04 0.11 -0.10 -0.04 1.46 1.47 1neeA1 LYS 23 HG3 0.05 -0.03 0.04 -0.04 1.46 1.48 1neeA1 LYS 23 HD2 0.07 -0.04 0.06 -0.04 1.69 1.74 1neeA1 LYS 23 HD3 0.07 0.04 0.02 -0.04 1.68 1.77 1neeA1 LYS 23 HE2 0.05 0.06 0.05 -0.04 2.99 3.10 1neeA1 LYS 23 HE3 0.04 -0.06 0.05 -0.04 2.99 2.99 1neeA1 ARG 24 H 0.02 0.23 0.11 -0.55 8.46 8.27 1neeA1 ARG 24 HA 0.14 0.16 0.68 -0.75 4.34 4.57 1neeA1 ARG 24 HB2 0.02 -0.04 0.21 -0.04 1.90 2.06 1neeA1 ARG 24 HB3 0.07 0.04 0.03 -0.04 1.80 1.90 1neeA1 ARG 24 HG2 0.06 0.01 -0.04 -0.04 1.67 1.67 1neeA1 ARG 24 HG3 0.06 -0.04 -0.29 -0.04 1.67 1.36 1neeA1 ARG 24 HD2 0.03 0.09 0.04 -0.04 3.22 3.34 1neeA1 ARG 24 HD3 0.01 -0.05 0.11 -0.04 3.22 3.25 1neeA1 PHE 25 H 0.30 0.32 0.04 -0.55 8.34 8.45 1neeA1 PHE 25 HA 0.06 0.10 0.68 -0.75 4.62 4.71 1neeA1 PHE 25 HB2 0.05 0.06 0.06 -0.04 3.15 3.28 1neeA1 PHE 25 HB3 0.09 0.01 0.19 -0.04 3.06 3.31 1neeA1 PHE 25 HD2 0.04 0.01 -0.08 -0.04 7.28 7.20 1neeA1 PHE 25 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.33 1neeA1 PHE 25 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.25 1neeA1 GLU 26 H 0.09 0.38 -0.01 -0.55 8.60 8.51 1neeA1 GLU 26 HA 0.17 0.09 0.73 -0.75 4.29 4.53 1neeA1 GLU 26 HB2 -0.02 0.06 -0.25 -0.04 2.09 1.84 1neeA1 GLU 26 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.96 1neeA1 GLU 26 HG2 0.01 -0.01 -0.22 -0.04 2.34 2.07 1neeA1 GLU 26 HG3 -0.08 -0.08 0.07 -0.04 2.34 2.22 1neeA1 VAL 27 H 0.10 0.22 0.09 -0.55 8.24 8.10 1neeA1 VAL 27 HA 0.04 0.21 0.76 -0.75 4.13 4.38 1neeA1 VAL 27 HB 0.07 -0.04 0.05 -0.04 2.12 2.15 1neeA1 VAL 27 HG13 0.01 0.02 0.04 -0.04 0.97 1.00 1neeA1 VAL 27 HG23 0.01 0.08 -0.19 -0.04 0.95 0.81 1neeA1 PRO 28 HA 0.05 -0.01 0.28 -0.51 4.44 4.25 1neeA1 PRO 28 HB2 0.04 0.03 -0.02 -0.04 2.28 2.29 1neeA1 PRO 28 HB3 0.05 -0.04 0.11 -0.04 2.02 2.09 1neeA1 PRO 28 HG2 0.04 -0.02 0.07 -0.04 2.03 2.08 1neeA1 PRO 28 HG3 0.04 0.02 0.00 -0.04 2.03 2.05 1neeA1 PRO 28 HD2 0.03 0.12 0.25 -0.04 3.68 4.04 1neeA1 PRO 28 HD3 0.04 0.27 0.18 -0.04 3.65 4.10 1neeA1 LYS 29 H 0.10 0.05 0.09 -0.55 8.42 8.10 1neeA1 LYS 29 HA 0.14 -0.08 0.41 -0.75 4.32 4.04 1neeA1 LYS 29 HB2 -0.01 -0.02 0.01 -0.04 1.87 1.80 1neeA1 LYS 29 HB3 -0.03 0.18 -0.18 -0.04 1.79 1.72 1neeA1 LYS 29 HG2 -0.14 -0.00 -0.01 -0.04 1.46 1.26 1neeA1 LYS 29 HG3 -0.21 -0.01 -0.17 -0.04 1.46 1.03 1neeA1 LYS 29 HD2 -1.16 -0.12 -0.03 -0.04 1.69 0.34 1neeA1 LYS 29 HD3 -0.38 0.01 0.03 -0.04 1.68 1.30 1neeA1 LYS 29 HE2 -0.21 0.01 -0.00 -0.04 2.99 2.75 1neeA1 LYS 29 HE3 -0.26 -0.03 -0.01 -0.04 2.99 2.65 1neeA1 ALA 30 H 0.20 0.08 -0.01 -0.55 8.40 8.12 1neeA1 ALA 30 HA -0.05 0.08 0.53 -0.75 4.34 4.15 1neeA1 ALA 30 HB3 0.07 0.03 -0.04 -0.04 1.41 1.43 1neeA1 TYR 31 H -0.41 0.27 0.10 -0.55 8.29 7.70 1neeA1 TYR 31 HA 0.05 0.06 0.67 -0.75 4.56 4.59 1neeA1 TYR 31 HB2 -0.04 0.10 0.08 -0.04 3.06 3.16 1neeA1 TYR 31 HB3 -0.01 0.09 0.01 -0.04 2.98 3.02 1neeA1 TYR 31 HD2 -0.05 0.07 -0.17 -0.04 7.15 6.96 1neeA1 TYR 31 HE2 -0.03 -0.01 0.03 -0.04 6.85 6.80 1neeA1 SER 32 H 0.27 0.03 0.11 -0.55 8.46 8.32 1neeA1 SER 32 HA 0.11 0.16 0.61 -0.75 4.49 4.62 1neeA1 SER 32 HB2 0.20 -0.09 0.00 -0.04 3.95 4.02 1neeA1 SER 32 HB3 0.18 0.01 0.03 -0.04 3.93 4.11 1neeA1 VAL 33 H 0.22 0.03 0.08 -0.55 8.24 8.02 1neeA1 VAL 33 HA 0.21 0.24 0.90 -0.75 4.13 4.73 1neeA1 VAL 33 HB 0.02 -0.01 -0.07 -0.04 2.12 2.02 1neeA1 VAL 33 HG13 0.04 0.04 -0.00 -0.04 0.97 1.00 1neeA1 VAL 33 HG23 0.10 0.03 -0.08 -0.04 0.95 0.95 1neeA1 ILE 34 H 0.22 0.22 0.07 -0.55 8.25 8.21 1neeA1 ILE 34 HA 0.11 0.12 0.61 -0.75 4.18 4.26 1neeA1 ILE 34 HB 0.07 0.02 -0.07 -0.04 1.89 1.87 1neeA1 ILE 34 HG12 0.41 0.01 0.05 -0.04 1.49 1.92 1neeA1 ILE 34 HG13 0.14 -0.02 0.18 -0.04 1.21 1.46 1neeA1 ILE 34 HG23 -0.02 0.02 -0.10 -0.04 0.93 0.79 1neeA1 ILE 34 HD13 0.17 0.02 0.01 -0.04 0.88 1.04 1neeA1 GLN 35 H 0.10 0.56 0.22 -0.55 8.47 8.80 1neeA1 GLN 35 HA -0.06 0.20 0.94 -0.75 4.36 4.69 1neeA1 GLN 35 HB2 -0.52 0.01 -0.13 -0.04 2.15 1.47 1neeA1 GLN 35 HB3 0.01 -0.00 0.17 -0.04 2.02 2.16 1neeA1 GLN 35 HG2 -0.46 -0.01 -0.02 -0.04 2.40 1.87 1neeA1 GLN 35 HG3 -0.04 -0.02 -0.12 -0.04 2.39 2.17 1neeA1 GLN 35 HE21 -0.05 -0.03 -0.01 -0.04 6.97 6.84 1neeA1 GLN 35 HE22 -0.07 0.02 0.02 -0.04 7.69 7.62 1neeA1 GLY 36 H 0.01 0.25 -0.05 -0.55 8.43 8.09 1neeA1 GLY 36 HA2 0.02 0.07 0.39 -0.51 4.01 3.97 1neeA1 GLY 36 HA3 0.03 0.09 0.46 -0.51 4.01 4.09 1neeA1 ASN 37 H 0.07 0.54 0.34 -0.55 8.53 8.94 1neeA1 ASN 37 HA 0.01 0.12 0.49 -0.75 4.76 4.62 1neeA1 ASN 37 HB2 0.02 -0.04 -0.21 -0.04 2.88 2.61 1neeA1 ASN 37 HB3 0.01 -0.04 0.17 -0.04 2.79 2.90 1neeA1 ASN 37 HD21 -0.01 0.51 0.42 -0.04 7.03 7.92 1neeA1 ASN 37 HD22 -0.02 -0.05 0.09 -0.04 7.74 7.72 1neeA1 ARG 38 H 0.12 0.25 0.07 -0.55 8.46 8.35 1neeA1 ARG 38 HA 0.07 -0.02 0.86 -0.75 4.34 4.50 1neeA1 ARG 38 HB2 0.15 0.04 -0.07 -0.04 1.90 1.98 1neeA1 ARG 38 HB3 0.05 0.04 0.16 -0.04 1.80 2.01 1neeA1 ARG 38 HG2 0.13 -0.24 -0.18 -0.04 1.67 1.34 1neeA1 ARG 38 HG3 0.38 0.08 0.09 -0.04 1.67 2.19 1neeA1 ARG 38 HD2 0.03 0.05 -0.06 -0.04 3.22 3.20 1neeA1 ARG 38 HD3 0.06 -0.01 -0.07 -0.04 3.22 3.16 1neeA1 THR 39 H 0.10 0.43 0.10 -0.55 8.28 8.36 1neeA1 THR 39 HA 0.25 0.38 1.01 -0.75 4.39 5.28 1neeA1 THR 39 HB 0.15 -0.09 -0.09 -0.04 4.32 4.25 1neeA1 THR 39 HG23 0.18 -0.05 0.06 -0.04 1.22 1.37 1neeA1 PHE 40 H 0.45 0.38 0.22 -0.55 8.34 8.84 1neeA1 PHE 40 HA 0.06 0.13 0.81 -0.75 4.62 4.88 1neeA1 PHE 40 HB2 0.06 -0.01 0.19 -0.04 3.15 3.35 1neeA1 PHE 40 HB3 0.05 0.02 0.09 -0.04 3.06 3.17 1neeA1 PHE 40 HD2 0.04 -0.03 -0.18 -0.04 7.28 7.07 1neeA1 PHE 40 HE2 0.03 0.02 -0.05 -0.04 7.38 7.34 1neeA1 PHE 40 HZ 0.02 0.02 -0.04 -0.04 7.32 7.29 1neeA1 ILE 41 H 0.12 0.48 -0.01 -0.55 8.25 8.29 1neeA1 ILE 41 HA 0.12 -0.05 0.42 -0.75 4.18 3.91 1neeA1 ILE 41 HB 0.14 0.41 0.28 -0.04 1.89 2.68 1neeA1 ILE 41 HG12 0.13 -0.05 -0.11 -0.04 1.49 1.42 1neeA1 ILE 41 HG13 0.15 -0.10 -0.04 -0.04 1.21 1.18 1neeA1 ILE 41 HG23 0.25 -0.04 -0.21 -0.04 0.93 0.88 1neeA1 ILE 41 HD13 0.19 0.03 -0.00 -0.04 0.88 1.05 1neeA1 GLN 42 H 0.02 0.06 0.21 -0.55 8.47 8.21 1neeA1 GLN 42 HA -0.01 0.18 0.93 -0.75 4.36 4.71 1neeA1 GLN 42 HB2 -0.02 0.03 0.14 -0.04 2.15 2.25 1neeA1 GLN 42 HB3 -0.07 0.05 -0.02 -0.04 2.02 1.94 1neeA1 GLN 42 HG2 0.00 0.03 0.02 -0.04 2.40 2.41 1neeA1 GLN 42 HG3 0.03 -0.02 0.04 -0.04 2.39 2.40 1neeA1 GLN 42 HE21 0.00 -0.00 0.01 -0.04 6.97 6.93 1neeA1 GLN 42 HE22 0.05 0.00 0.00 -0.04 7.69 7.70 1neeA1 ASN 43 H -0.08 0.03 0.07 -0.55 8.53 8.00 1neeA1 ASN 43 HA -0.36 0.31 0.91 -0.75 4.76 4.86 1neeA1 ASN 43 HB2 -0.07 -0.02 0.19 -0.04 2.88 2.94 1neeA1 ASN 43 HB3 -0.10 0.04 0.21 -0.04 2.79 2.90 1neeA1 ASN 43 HD21 -0.10 0.09 0.02 -0.04 7.03 7.00 1neeA1 ASN 43 HD22 -0.11 0.05 -0.01 -0.04 7.74 7.62 1neeA1 PHE 44 H -0.45 0.30 -0.54 -0.55 8.34 7.09 1neeA1 PHE 44 HA 0.04 0.02 0.21 -0.75 4.62 4.13 1neeA1 PHE 44 HB2 0.02 0.08 -0.07 -0.04 3.15 3.15 1neeA1 PHE 44 HB3 0.03 0.01 -0.05 -0.04 3.06 3.01 1neeA1 PHE 44 HD2 0.02 0.02 -0.37 -0.04 7.28 6.91 1neeA1 PHE 44 HE2 0.02 0.03 -0.02 -0.04 7.38 7.37 1neeA1 PHE 44 HZ 0.01 0.05 0.01 -0.04 7.32 7.35 1neeA1 ARG 45 H -0.24 0.02 -0.65 -0.55 8.46 7.03 1neeA1 ARG 45 HA 0.22 0.16 0.47 -0.75 4.34 4.45 1neeA1 ARG 45 HB2 0.23 0.02 0.03 -0.04 1.90 2.15 1neeA1 ARG 45 HB3 0.02 -0.06 0.07 -0.04 1.80 1.78 1neeA1 ARG 45 HG2 0.14 0.02 -0.05 -0.04 1.67 1.74 1neeA1 ARG 45 HG3 0.18 0.04 -0.15 -0.04 1.67 1.69 1neeA1 ARG 45 HD2 0.15 0.05 -0.00 -0.04 3.22 3.38 1neeA1 ARG 45 HD3 0.18 -0.01 0.01 -0.04 3.22 3.37 1neeA1 GLU 46 H 0.00 0.05 0.01 -0.55 8.60 8.12 1neeA1 GLU 46 HA 0.16 0.14 0.55 -0.75 4.29 4.40 1neeA1 GLU 46 HB2 0.08 -0.03 0.12 -0.04 2.09 2.21 1neeA1 GLU 46 HB3 0.03 -0.00 0.14 -0.04 1.99 2.11 1neeA1 GLU 46 HG2 0.12 0.03 -0.07 -0.04 2.34 2.38 1neeA1 GLU 46 HG3 0.26 -0.02 0.02 -0.04 2.34 2.57 1neeA1 VAL 47 H 0.01 0.72 0.08 -0.55 8.24 8.51 1neeA1 VAL 47 HA 0.04 0.09 0.32 -0.75 4.13 3.82 1neeA1 VAL 47 HB 0.07 -0.03 -0.23 -0.04 2.12 1.89 1neeA1 VAL 47 HG13 0.08 0.01 -0.26 -0.04 0.97 0.75 1neeA1 VAL 47 HG23 -0.01 -0.09 -0.13 -0.04 0.95 0.68 1neeA1 ALA 48 H 0.06 0.20 -0.61 -0.55 8.40 7.50 1neeA1 ALA 48 HA 0.05 -0.04 0.35 -0.75 4.34 3.95 1neeA1 ALA 48 HB3 0.06 -0.00 0.09 -0.04 1.41 1.51 1neeA1 ASP 49 H -0.11 0.31 -0.23 -0.55 8.40 7.82 1neeA1 ASP 49 HA -0.27 0.16 0.19 -0.75 4.63 3.96 1neeA1 ASP 49 HB2 -0.67 0.15 0.21 -0.04 2.71 2.35 1neeA1 ASP 49 HB3 -0.61 -0.06 0.15 -0.04 2.70 2.14 1neeA1 ALA 50 H -0.09 0.37 -0.08 -0.55 8.40 8.06 1neeA1 ALA 50 HA -0.00 0.08 0.38 -0.75 4.34 4.04 1neeA1 ALA 50 HB3 0.11 -0.01 0.11 -0.04 1.41 1.58 1neeA1 LEU 51 H -0.01 0.37 -0.34 -0.55 8.37 7.84 1neeA1 LEU 51 HA -0.02 -0.08 0.37 -0.75 4.35 3.87 1neeA1 LEU 51 HB2 0.02 -0.09 0.16 -0.04 1.64 1.68 1neeA1 LEU 51 HB3 0.02 0.29 0.19 -0.04 1.64 2.10 1neeA1 LEU 51 HG 0.02 0.08 -0.31 -0.04 1.64 1.38 1neeA1 LEU 51 HD13 -0.06 -0.04 0.03 -0.04 0.93 0.82 1neeA1 LEU 51 HD23 0.13 -0.08 -0.06 -0.04 0.89 0.83 1neeA1 ASN 52 H -0.08 0.50 -0.59 -0.55 8.53 7.82 1neeA1 ASN 52 HA -0.13 -0.02 0.44 -0.75 4.76 4.30 1neeA1 ASN 52 HB2 -0.07 0.04 -0.39 -0.04 2.88 2.43 1neeA1 ASN 52 HB3 -0.03 -0.04 0.09 -0.04 2.79 2.78 1neeA1 ASN 52 HD21 -0.20 -0.04 0.05 -0.04 7.03 6.80 1neeA1 ASN 52 HD22 -0.10 -0.08 -0.02 -0.04 7.74 7.50 1neeA1 ARG 53 H -0.16 0.16 0.16 -0.55 8.46 8.07 1neeA1 ARG 53 HA -0.20 0.02 0.44 -0.75 4.34 3.84 1neeA1 ARG 53 HB2 -0.15 0.08 0.22 -0.04 1.90 2.00 1neeA1 ARG 53 HB3 -0.09 -0.06 0.04 -0.04 1.80 1.64 1neeA1 ARG 53 HG2 -0.19 -0.04 0.11 -0.04 1.67 1.51 1neeA1 ARG 53 HG3 -0.17 0.09 0.09 -0.04 1.67 1.65 1neeA1 ARG 53 HD2 -0.05 -0.06 -0.01 -0.04 3.22 3.06 1neeA1 ARG 53 HD3 -0.03 -0.01 0.04 -0.04 3.22 3.18 1neeA1 ASP 54 H -0.06 0.04 -0.21 -0.55 8.40 7.63 1neeA1 ASP 54 HA -0.02 0.17 0.61 -0.75 4.63 4.64 1neeA1 ASP 54 HB2 0.03 0.05 0.13 -0.04 2.71 2.88 1neeA1 ASP 54 HB3 0.06 -0.27 0.01 -0.04 2.70 2.45 1neeA1 PRO 55 HA 0.01 0.16 0.41 -0.51 4.44 4.52 1neeA1 PRO 55 HB2 -0.00 -0.00 -0.02 -0.04 2.28 2.21 1neeA1 PRO 55 HB3 -0.00 0.10 0.09 -0.04 2.02 2.17 1neeA1 PRO 55 HG2 -0.00 -0.04 0.10 -0.04 2.03 2.05 1neeA1 PRO 55 HG3 -0.00 0.10 0.10 -0.04 2.03 2.18 1neeA1 PRO 55 HD2 -0.00 0.01 0.28 -0.04 3.68 3.93 1neeA1 PRO 55 HD3 -0.02 0.39 0.32 -0.04 3.65 4.30 1neeA1 GLN 56 H 0.01 0.18 -0.10 -0.55 8.47 8.01 1neeA1 GLN 56 HA -0.01 0.10 0.37 -0.75 4.36 4.07 1neeA1 GLN 56 HB2 -0.03 0.01 -0.01 -0.04 2.15 2.08 1neeA1 GLN 56 HB3 -0.04 0.05 0.04 -0.04 2.02 2.04 1neeA1 GLN 56 HG2 -0.01 -0.02 0.05 -0.04 2.40 2.38 1neeA1 GLN 56 HG3 -0.01 0.01 0.06 -0.04 2.39 2.42 1neeA1 GLN 56 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.92 1neeA1 GLN 56 HE22 -0.02 0.02 0.00 -0.04 7.69 7.66 1neeA1 HIS 57 H 0.09 0.10 -0.40 -0.55 8.41 7.66 1neeA1 HIS 57 HA 0.03 0.10 0.46 -0.75 4.63 4.47 1neeA1 HIS 57 HB2 -0.02 -0.03 0.08 -0.04 3.26 3.25 1neeA1 HIS 57 HB3 -0.04 0.10 0.02 -0.04 3.20 3.23 1neeA1 HIS 57 HD2 0.06 -0.03 -0.06 -0.04 6.97 6.90 1neeA1 HIS 57 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 1neeA1 LEU 58 H 0.11 0.46 -0.04 -0.55 8.37 8.36 1neeA1 LEU 58 HA 0.15 0.04 0.30 -0.75 4.35 4.08 1neeA1 LEU 58 HB2 0.05 0.30 0.12 -0.04 1.64 2.06 1neeA1 LEU 58 HB3 0.08 0.00 0.04 -0.04 1.64 1.72 1neeA1 LEU 58 HG 0.18 -0.09 -0.02 -0.04 1.64 1.67 1neeA1 LEU 58 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 1neeA1 LEU 58 HD23 0.16 -0.04 -0.13 -0.04 0.89 0.84 1neeA1 LEU 59 H 0.07 0.52 -0.44 -0.55 8.37 7.97 1neeA1 LEU 59 HA 0.01 -0.04 0.45 -0.75 4.35 4.01 1neeA1 LEU 59 HB2 0.00 0.12 0.10 -0.04 1.64 1.83 1neeA1 LEU 59 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.54 1neeA1 LEU 59 HG 0.02 0.23 0.10 -0.04 1.64 1.95 1neeA1 LEU 59 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 1neeA1 LEU 59 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.79 1neeA1 LYS 60 H 0.06 0.46 -0.14 -0.55 8.42 8.24 1neeA1 LYS 60 HA -0.01 0.01 0.42 -0.75 4.32 3.99 1neeA1 LYS 60 HB2 0.01 0.20 0.29 -0.04 1.87 2.34 1neeA1 LYS 60 HB3 0.08 -0.04 -0.00 -0.04 1.79 1.79 1neeA1 LYS 60 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.39 1neeA1 LYS 60 HG3 -0.02 -0.03 0.09 -0.04 1.46 1.46 1neeA1 LYS 60 HD2 -0.04 -0.05 0.02 -0.04 1.69 1.58 1neeA1 LYS 60 HD3 -0.04 0.30 0.13 -0.04 1.68 2.03 1neeA1 LYS 60 HE2 -0.13 -0.02 -0.09 -0.04 2.99 2.71 1neeA1 LYS 60 HE3 -0.09 -0.02 -0.01 -0.04 2.99 2.83 1neeA1 PHE 61 H 0.24 0.45 -0.52 -0.55 8.34 7.97 1neeA1 PHE 61 HA 0.05 0.09 0.54 -0.75 4.62 4.54 1neeA1 PHE 61 HB2 0.19 0.12 0.02 -0.04 3.15 3.44 1neeA1 PHE 61 HB3 0.49 -0.03 -0.01 -0.04 3.06 3.47 1neeA1 PHE 61 HD2 0.30 -0.04 -0.09 -0.04 7.28 7.41 1neeA1 PHE 61 HE2 0.10 -0.02 -0.03 -0.04 7.38 7.39 1neeA1 PHE 61 HZ 0.07 0.01 -0.02 -0.04 7.32 7.33 1neeA1 LEU 62 H -0.19 0.53 0.03 -0.55 8.37 8.19 1neeA1 LEU 62 HA -2.89 -0.08 0.40 -0.75 4.35 1.04 1neeA1 LEU 62 HB2 -0.54 -0.15 0.07 -0.04 1.64 0.99 1neeA1 LEU 62 HB3 -0.47 0.04 0.14 -0.04 1.64 1.31 1neeA1 LEU 62 HG -0.19 0.41 0.24 -0.04 1.64 2.06 1neeA1 LEU 62 HD13 -0.15 -0.02 -0.18 -0.04 0.93 0.53 1neeA1 LEU 62 HD23 -0.03 -0.04 0.04 -0.04 0.89 0.81 1neeA1 LEU 63 H -0.23 0.45 -0.24 -0.55 8.37 7.81 1neeA1 LEU 63 HA -0.16 0.08 0.55 -0.75 4.35 4.06 1neeA1 LEU 63 HB2 -0.11 -0.01 0.10 -0.04 1.64 1.58 1neeA1 LEU 63 HB3 -0.09 0.08 0.04 -0.04 1.64 1.62 1neeA1 LEU 63 HG -0.08 0.09 0.12 -0.04 1.64 1.72 1neeA1 LEU 63 HD13 -0.06 -0.01 0.04 -0.04 0.93 0.86 1neeA1 LEU 63 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.71 1neeA1 ARG 64 H -0.18 0.25 -0.32 -0.55 8.46 7.66 1neeA1 ARG 64 HA -0.11 0.05 0.39 -0.75 4.34 3.92 1neeA1 ARG 64 HB2 -0.27 0.05 0.27 -0.04 1.90 1.91 1neeA1 ARG 64 HB3 -0.24 -0.08 0.02 -0.04 1.80 1.47 1neeA1 ARG 64 HG2 -0.07 -0.05 0.08 -0.04 1.67 1.60 1neeA1 ARG 64 HG3 -0.03 0.08 0.05 -0.04 1.67 1.73 1neeA1 ARG 64 HD2 -0.02 -0.04 -0.00 -0.04 3.22 3.12 1neeA1 ARG 64 HD3 -0.09 -0.02 0.03 -0.04 3.22 3.10 1neeA1 GLU 65 H -0.24 0.26 -0.44 -0.55 8.60 7.64 1neeA1 GLU 65 HA -0.07 0.21 0.80 -0.75 4.29 4.47 1neeA1 GLU 65 HB2 0.08 0.13 0.02 -0.04 2.09 2.27 1neeA1 GLU 65 HB3 0.14 -0.21 -0.12 -0.04 1.99 1.75 1neeA1 GLU 65 HG2 0.10 -0.08 -0.03 -0.04 2.34 2.29 1neeA1 GLU 65 HG3 -0.00 0.01 0.05 -0.04 2.34 2.37 1neeA1 LEU 66 H -0.18 0.31 -0.13 -0.55 8.37 7.82 1neeA1 LEU 66 HA -0.05 -0.51 0.66 -0.75 4.35 3.70 1neeA1 LEU 66 HB2 -0.15 0.13 0.40 -0.04 1.64 1.97 1neeA1 LEU 66 HB3 -0.08 0.24 0.18 -0.04 1.64 1.93 1neeA1 LEU 66 HG -0.06 0.07 -0.48 -0.04 1.64 1.14 1neeA1 LEU 66 HD13 -0.13 -0.14 0.03 -0.04 0.93 0.66 1neeA1 LEU 66 HD23 -0.14 -0.07 -0.11 -0.04 0.89 0.53 1neeA1 GLY 67 H -0.04 0.03 0.29 -0.55 8.43 8.17 1neeA1 GLY 67 HA2 -0.04 0.19 0.51 -0.51 4.01 4.17 1neeA1 GLY 67 HA3 -0.03 -0.02 0.33 -0.51 4.01 3.78 1neeA1 THR 68 H -0.04 -0.09 -0.16 -0.55 8.28 7.44 1neeA1 THR 68 HA -0.02 0.21 0.83 -0.75 4.39 4.65 1neeA1 THR 68 HB -0.02 -0.03 0.08 -0.04 4.32 4.31 1neeA1 THR 68 HG23 -0.02 -0.03 -0.11 -0.04 1.22 1.02 1neeA1 ALA 69 H -0.02 0.07 0.10 -0.55 8.40 8.01 1neeA1 ALA 69 HA -0.03 0.06 0.34 -0.75 4.34 3.96 1neeA1 ALA 69 HB3 -0.03 -0.03 0.06 -0.04 1.41 1.37 1neeA1 GLY 70 H -0.04 -0.08 -0.17 -0.55 8.43 7.60 1neeA1 GLY 70 HA2 -0.05 -0.26 0.47 -0.51 4.01 3.66 1neeA1 GLY 70 HA3 -0.06 0.24 0.66 -0.51 4.01 4.34 1neeA1 ASN 71 H -0.05 0.08 0.23 -0.55 8.53 8.24 1neeA1 ASN 71 HA -0.05 0.14 0.46 -0.75 4.76 4.55 1neeA1 ASN 71 HB2 -0.04 -0.09 -0.25 -0.04 2.88 2.46 1neeA1 ASN 71 HB3 -0.04 0.03 -0.02 -0.04 2.79 2.71 1neeA1 ASN 71 HD21 -0.03 -0.11 -0.21 -0.04 7.03 6.63 1neeA1 ASN 71 HD22 -0.03 0.03 -0.09 -0.04 7.74 7.61 1neeA1 LEU 72 H -0.05 0.19 0.06 -0.55 8.37 8.02 1neeA1 LEU 72 HA -0.06 -0.02 0.44 -0.75 4.35 3.96 1neeA1 LEU 72 HB2 -0.06 0.05 0.04 -0.04 1.64 1.64 1neeA1 LEU 72 HB3 -0.06 0.08 -0.04 -0.04 1.64 1.57 1neeA1 LEU 72 HG -0.07 -0.09 -0.06 -0.04 1.64 1.38 1neeA1 LEU 72 HD13 -0.06 0.01 0.05 -0.04 0.93 0.88 1neeA1 LEU 72 HD23 -0.12 0.02 -0.01 -0.04 0.89 0.74 1neeA1 GLU 73 H -0.10 0.13 0.16 -0.55 8.60 8.24 1neeA1 GLU 73 HA -0.07 0.21 0.81 -0.75 4.29 4.49 1neeA1 GLU 73 HB2 -0.14 0.22 0.09 -0.04 2.09 2.22 1neeA1 GLU 73 HB3 -0.26 -0.11 0.07 -0.04 1.99 1.64 1neeA1 GLU 73 HG2 -0.11 -0.02 0.00 -0.04 2.34 2.17 1neeA1 GLU 73 HG3 -0.07 -0.15 0.13 -0.04 2.34 2.21 1neeA1 GLY 74 H -0.05 0.15 0.13 -0.55 8.43 8.12 1neeA1 GLY 74 HA2 -0.00 0.07 0.33 -0.51 4.01 3.89 1neeA1 GLY 74 HA3 -0.02 -0.05 0.50 -0.51 4.01 3.93 1neeA1 GLY 75 H 0.03 -0.02 0.21 -0.55 8.43 8.11 1neeA1 GLY 75 HA2 0.03 0.27 0.89 -0.51 4.01 4.68 1neeA1 GLY 75 HA3 0.04 -0.00 0.29 -0.51 4.01 3.83 1neeA1 ARG 76 H 0.07 -0.12 0.12 -0.55 8.46 7.97 1neeA1 ARG 76 HA 0.34 0.19 0.74 -0.75 4.34 4.86 1neeA1 ARG 76 HB2 0.11 -0.08 0.26 -0.04 1.90 2.14 1neeA1 ARG 76 HB3 0.17 0.11 0.28 -0.04 1.80 2.32 1neeA1 ARG 76 HG2 0.03 -0.02 0.15 -0.04 1.67 1.78 1neeA1 ARG 76 HG3 0.07 0.08 0.07 -0.04 1.67 1.84 1neeA1 ARG 76 HD2 0.07 -0.00 -0.11 -0.04 3.22 3.14 1neeA1 ARG 76 HD3 0.07 -0.10 0.10 -0.04 3.22 3.26 1neeA1 ALA 77 H 0.13 0.30 0.08 -0.55 8.40 8.37 1neeA1 ALA 77 HA 0.01 0.12 0.47 -0.75 4.34 4.19 1neeA1 ALA 77 HB3 0.18 -0.00 0.01 -0.04 1.41 1.56 1neeA1 ILE 78 H -0.08 0.44 0.16 -0.55 8.25 8.21 1neeA1 ILE 78 HA -0.14 0.19 1.16 -0.75 4.18 4.64 1neeA1 ILE 78 HB -0.41 -0.09 0.23 -0.04 1.89 1.57 1neeA1 ILE 78 HG12 -0.51 -0.04 0.01 -0.04 1.49 0.90 1neeA1 ILE 78 HG13 -0.15 -0.12 0.03 -0.04 1.21 0.94 1neeA1 ILE 78 HG23 -1.57 0.01 -0.20 -0.04 0.93 -0.87 1neeA1 ILE 78 HD13 -0.22 -0.07 -0.19 -0.04 0.88 0.36 1neeA1 LEU 79 H -0.01 0.24 0.33 -0.55 8.37 8.39 1neeA1 LEU 79 HA -0.05 0.47 0.70 -0.75 4.35 4.71 1neeA1 LEU 79 HB2 -0.03 -0.05 0.13 -0.04 1.64 1.64 1neeA1 LEU 79 HB3 -0.01 0.05 0.03 -0.04 1.64 1.68 1neeA1 LEU 79 HG 0.08 0.02 0.17 -0.04 1.64 1.87 1neeA1 LEU 79 HD13 0.07 -0.01 -0.24 -0.04 0.93 0.71 1neeA1 LEU 79 HD23 0.11 0.00 0.04 -0.04 0.89 1.00 1neeA1 GLN 80 H -0.03 0.16 0.21 -0.55 8.47 8.26 1neeA1 GLN 80 HA 0.01 0.07 0.98 -0.75 4.36 4.67 1neeA1 GLN 80 HB2 -0.03 0.02 -0.08 -0.04 2.15 2.02 1neeA1 GLN 80 HB3 -0.02 -0.09 0.06 -0.04 2.02 1.94 1neeA1 GLN 80 HG2 0.02 0.19 0.13 -0.04 2.40 2.69 1neeA1 GLN 80 HG3 -0.00 0.02 -0.04 -0.04 2.39 2.33 1neeA1 GLN 80 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 1neeA1 GLN 80 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.62 1neeA1 GLY 81 H 0.01 0.26 0.08 -0.55 8.43 8.24 1neeA1 GLY 81 HA2 -0.02 0.03 0.46 -0.51 4.01 3.96 1neeA1 GLY 81 HA3 -0.03 0.04 0.62 -0.51 4.01 4.13 1neeA1 LYS 82 H 0.02 0.19 0.01 -0.55 8.42 8.09 1neeA1 LYS 82 HA -0.07 0.25 0.86 -0.75 4.32 4.60 1neeA1 LYS 82 HB2 -0.02 0.21 0.02 -0.04 1.87 2.04 1neeA1 LYS 82 HB3 0.03 -0.02 0.03 -0.04 1.79 1.79 1neeA1 LYS 82 HG2 -0.19 -0.08 0.17 -0.04 1.46 1.33 1neeA1 LYS 82 HG3 -0.08 0.06 0.07 -0.04 1.46 1.46 1neeA1 LYS 82 HD2 -0.05 0.05 0.05 -0.04 1.69 1.70 1neeA1 LYS 82 HD3 -0.02 0.03 0.06 -0.04 1.68 1.71 1neeA1 LYS 82 HE2 -0.24 -0.14 0.11 -0.04 2.99 2.68 1neeA1 LYS 82 HE3 -0.22 0.03 0.05 -0.04 2.99 2.81 1neeA1 PHE 83 H 0.18 0.08 -0.10 -0.55 8.34 7.95 1neeA1 PHE 83 HA 0.03 0.13 0.61 -0.75 4.62 4.64 1neeA1 PHE 83 HB2 0.02 0.04 0.12 -0.04 3.15 3.29 1neeA1 PHE 83 HB3 0.06 -0.05 0.23 -0.04 3.06 3.27 1neeA1 PHE 83 HD2 0.05 -0.02 -0.10 -0.04 7.28 7.17 1neeA1 PHE 83 HE2 0.09 0.13 -0.10 -0.04 7.38 7.47 1neeA1 PHE 83 HZ 0.53 0.07 -0.24 -0.04 7.32 7.64 1neeA1 THR 84 H -0.12 0.52 -0.81 -0.55 8.28 7.33 1neeA1 THR 84 HA -0.00 0.09 0.27 -0.75 4.39 3.99 1neeA1 THR 84 HB -0.25 0.03 -0.05 -0.04 4.32 4.01 1neeA1 THR 84 HG23 -0.10 -0.00 -0.29 -0.04 1.22 0.79 1neeA1 HIS 85 H 0.11 0.54 -0.10 -0.55 8.41 8.42 1neeA1 HIS 85 HA 0.09 -0.09 0.25 -0.75 4.63 4.12 1neeA1 HIS 85 HB2 0.16 -0.01 0.19 -0.04 3.26 3.55 1neeA1 HIS 85 HB3 0.16 -0.12 -0.17 -0.04 3.20 3.03 1neeA1 HIS 85 HD2 0.14 -0.18 -0.41 -0.04 6.97 6.46 1neeA1 HIS 85 HE1 0.12 -0.00 -0.03 -0.04 7.75 7.80 1neeA1 PHE 86 H 0.09 -0.07 -0.65 -0.55 8.34 7.16 1neeA1 PHE 86 HA 0.01 0.28 0.69 -0.75 4.62 4.85 1neeA1 PHE 86 HB2 -0.11 -0.06 0.05 -0.04 3.15 2.99 1neeA1 PHE 86 HB3 -0.06 0.07 0.03 -0.04 3.06 3.06 1neeA1 PHE 86 HD2 -0.15 0.13 -0.14 -0.04 7.28 7.08 1neeA1 PHE 86 HE2 -0.05 0.01 -0.02 -0.04 7.38 7.29 1neeA1 PHE 86 HZ -0.01 0.00 -0.01 -0.04 7.32 7.27 1neeA1 LEU 87 H -0.06 0.12 0.06 -0.55 8.37 7.95 1neeA1 LEU 87 HA 0.00 0.17 0.41 -0.75 4.35 4.18 1neeA1 LEU 87 HB2 -0.43 -0.09 0.09 -0.04 1.64 1.16 1neeA1 LEU 87 HB3 -0.02 0.10 -0.06 -0.04 1.64 1.62 1neeA1 LEU 87 HG 0.44 0.07 -0.01 -0.04 1.64 2.09 1neeA1 LEU 87 HD13 0.20 0.02 0.03 -0.04 0.93 1.14 1neeA1 LEU 87 HD23 0.13 -0.00 -0.02 -0.04 0.89 0.96 1neeA1 ILE 88 H -0.24 -0.09 -0.29 -0.55 8.25 7.07 1neeA1 ILE 88 HA -0.05 0.20 0.35 -0.75 4.18 3.92 1neeA1 ILE 88 HB 0.06 -0.20 0.02 -0.04 1.89 1.72 1neeA1 ILE 88 HG12 0.01 0.15 -0.03 -0.04 1.49 1.59 1neeA1 ILE 88 HG13 -0.44 -0.14 0.01 -0.04 1.21 0.60 1neeA1 ILE 88 HG23 0.08 0.03 -0.13 -0.04 0.93 0.86 1neeA1 ILE 88 HD13 0.17 -0.03 0.03 -0.04 0.88 1.01 1neeA1 ASN 89 H 0.08 -0.01 -0.31 -0.55 8.53 7.74 1neeA1 ASN 89 HA 0.08 0.16 0.43 -0.75 4.76 4.68 1neeA1 ASN 89 HB2 0.12 -0.07 0.15 -0.04 2.88 3.04 1neeA1 ASN 89 HB3 0.02 0.13 0.01 -0.04 2.79 2.91 1neeA1 ASN 89 HD21 -0.11 0.08 -0.01 -0.04 7.03 6.94 1neeA1 ASN 89 HD22 -0.20 -0.04 -0.02 -0.04 7.74 7.44 1neeA1 GLU 90 H -0.01 0.32 -0.39 -0.55 8.60 7.98 1neeA1 GLU 90 HA -0.03 0.02 0.33 -0.75 4.29 3.86 1neeA1 GLU 90 HB2 -0.04 0.11 0.10 -0.04 2.09 2.22 1neeA1 GLU 90 HB3 -0.02 0.02 0.12 -0.04 1.99 2.08 1neeA1 GLU 90 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.21 1neeA1 GLU 90 HG3 -0.02 0.03 -0.15 -0.04 2.34 2.16 1neeA1 ARG 91 H -0.02 0.50 -0.06 -0.55 8.46 8.32 1neeA1 ARG 91 HA -0.03 0.03 0.44 -0.75 4.34 4.02 1neeA1 ARG 91 HB2 -0.05 0.11 0.29 -0.04 1.90 2.21 1neeA1 ARG 91 HB3 -0.06 0.16 0.14 -0.04 1.80 2.01 1neeA1 ARG 91 HG2 -0.07 -0.11 0.09 -0.04 1.67 1.53 1neeA1 ARG 91 HG3 -0.15 -0.06 0.11 -0.04 1.67 1.53 1neeA1 ARG 91 HD2 -0.17 -0.09 0.08 -0.04 3.22 3.00 1neeA1 ARG 91 HD3 -0.13 0.26 0.12 -0.04 3.22 3.43 1neeA1 ILE 92 H 0.01 0.53 -0.07 -0.55 8.25 8.17 1neeA1 ILE 92 HA 0.06 0.14 0.15 -0.75 4.18 3.78 1neeA1 ILE 92 HB 0.06 0.04 0.15 -0.04 1.89 2.10 1neeA1 ILE 92 HG12 0.04 -0.19 -0.13 -0.04 1.49 1.17 1neeA1 ILE 92 HG13 0.03 0.11 0.08 -0.04 1.21 1.38 1neeA1 ILE 92 HG23 0.08 -0.04 -0.10 -0.04 0.93 0.82 1neeA1 ILE 92 HD13 0.06 0.03 0.01 -0.04 0.88 0.94 1neeA1 GLU 93 H 0.03 0.69 -0.06 -0.55 8.60 8.71 1neeA1 GLU 93 HA 0.01 -0.13 0.29 -0.75 4.29 3.71 1neeA1 GLU 93 HB2 -0.01 0.18 0.08 -0.04 2.09 2.30 1neeA1 GLU 93 HB3 -0.02 -0.08 0.03 -0.04 1.99 1.88 1neeA1 GLU 93 HG2 0.03 -0.11 0.08 -0.04 2.34 2.30 1neeA1 GLU 93 HG3 -0.01 0.02 -0.02 -0.04 2.34 2.28 1neeA1 ASP 94 H 0.01 0.29 -0.86 -0.55 8.40 7.30 1neeA1 ASP 94 HA -0.01 -0.02 0.34 -0.75 4.63 4.19 1neeA1 ASP 94 HB2 -0.01 0.08 0.14 -0.04 2.71 2.89 1neeA1 ASP 94 HB3 0.01 0.27 0.18 -0.04 2.70 3.13 1neeA1 TYR 95 H 0.10 0.47 -0.03 -0.55 8.29 8.27 1neeA1 TYR 95 HA -0.09 0.08 0.65 -0.75 4.56 4.44 1neeA1 TYR 95 HB2 -0.06 0.06 0.11 -0.04 3.06 3.14 1neeA1 TYR 95 HB3 -0.04 0.03 0.26 -0.04 2.98 3.18 1neeA1 TYR 95 HD2 -0.04 -0.02 0.03 -0.04 7.15 7.08 1neeA1 TYR 95 HE2 0.01 0.08 -0.02 -0.04 6.85 6.88 1neeA1 VAL 96 H 0.06 0.56 0.16 -0.55 8.24 8.47 1neeA1 VAL 96 HA -0.27 0.03 0.36 -0.75 4.13 3.50 1neeA1 VAL 96 HB -0.00 -0.07 -0.10 -0.04 2.12 1.91 1neeA1 VAL 96 HG13 0.10 0.01 0.06 -0.04 0.97 1.10 1neeA1 VAL 96 HG23 0.02 -0.09 -0.22 -0.04 0.95 0.62 1neeA1 ASN 97 H -0.06 0.34 -0.45 -0.55 8.53 7.81 1neeA1 ASN 97 HA -0.05 0.08 0.88 -0.75 4.76 4.91 1neeA1 ASN 97 HB2 -0.02 0.11 0.14 -0.04 2.88 3.07 1neeA1 ASN 97 HB3 -0.02 -0.09 0.23 -0.04 2.79 2.87 1neeA1 ASN 97 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.01 1neeA1 ASN 97 HD22 0.01 -0.04 -0.04 -0.04 7.74 7.63 1neeA1 LYS 98 H -0.32 0.50 -0.44 -0.55 8.42 7.61 1neeA1 LYS 98 HA -0.10 0.18 0.63 -0.75 4.32 4.28 1neeA1 LYS 98 HB2 -0.20 0.26 0.33 -0.04 1.87 2.22 1neeA1 LYS 98 HB3 -0.45 -0.09 0.05 -0.04 1.79 1.25 1neeA1 LYS 98 HG2 -0.12 -0.14 0.05 -0.04 1.46 1.21 1neeA1 LYS 98 HG3 -0.06 -0.02 0.18 -0.04 1.46 1.51 1neeA1 LYS 98 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.64 1neeA1 LYS 98 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 1neeA1 LYS 98 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.85 1neeA1 LYS 98 HE3 0.01 -0.02 -0.10 -0.04 2.99 2.84 1neeA1 PHE 99 H -0.18 0.15 -0.26 -0.55 8.34 7.50 1neeA1 PHE 99 HA -0.03 0.07 0.56 -0.75 4.62 4.47 1neeA1 PHE 99 HB2 -0.05 -0.01 0.10 -0.04 3.15 3.15 1neeA1 PHE 99 HB3 -0.04 0.02 -0.02 -0.04 3.06 2.98 1neeA1 PHE 99 HD2 -0.04 -0.04 0.01 -0.04 7.28 7.17 1neeA1 PHE 99 HE2 -0.04 0.04 -0.05 -0.04 7.38 7.29 1neeA1 PHE 99 HZ -0.03 0.02 -0.04 -0.04 7.32 7.22 1neeA1 VAL 100 H 0.08 0.14 -0.07 -0.55 8.24 7.84 1neeA1 VAL 100 HA -0.07 0.12 0.51 -0.75 4.13 3.94 1neeA1 VAL 100 HB -0.00 -0.04 0.06 -0.04 2.12 2.10 1neeA1 VAL 100 HG13 -0.01 0.03 -0.03 -0.04 0.97 0.92 1neeA1 VAL 100 HG23 -0.07 0.01 0.04 -0.04 0.95 0.89 1neeA1 ILE 101 H -0.02 0.10 -0.38 -0.55 8.25 7.40 1neeA1 ILE 101 HA -0.01 0.15 0.74 -0.75 4.18 4.30 1neeA1 ILE 101 HB -0.02 0.02 0.08 -0.04 1.89 1.93 1neeA1 ILE 101 HG12 0.01 0.02 -0.10 -0.04 1.49 1.38 1neeA1 ILE 101 HG13 0.00 -0.05 0.05 -0.04 1.21 1.17 1neeA1 ILE 101 HG23 -0.03 -0.05 0.10 -0.04 0.93 0.92 1neeA1 ILE 101 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 1neeA1 CYS 102 H -0.00 0.18 -0.17 -0.55 8.50 7.96 1neeA1 CYS 102 HA 0.06 0.17 0.55 -0.75 4.58 4.60 1neeA1 CYS 102 HB2 -0.01 -0.01 0.19 -0.04 2.97 3.10 1neeA1 CYS 102 HB3 0.02 -0.02 0.10 -0.04 2.97 3.02 1neeA1 HIS 103 H 0.02 0.00 -0.73 -0.55 8.41 7.16 1neeA1 HIS 103 HA 0.04 0.01 0.22 -0.75 4.63 4.15 1neeA1 HIS 103 HB2 0.02 0.25 -0.36 -0.04 3.26 3.13 1neeA1 HIS 103 HB3 0.02 -0.08 0.20 -0.04 3.20 3.30 1neeA1 HIS 103 HD2 0.01 0.17 -0.18 -0.04 6.97 6.93 1neeA1 HIS 103 HE1 0.01 -0.06 -0.02 -0.04 7.75 7.63 1neeA1 GLU 104 H 0.12 0.60 0.14 -0.55 8.60 8.92 1neeA1 GLU 104 HA 0.28 -0.06 0.31 -0.75 4.29 4.07 1neeA1 GLU 104 HB2 0.05 -0.01 -0.06 -0.04 2.09 2.03 1neeA1 GLU 104 HB3 0.07 0.12 0.07 -0.04 1.99 2.20 1neeA1 GLU 104 HG2 0.07 -0.05 -0.06 -0.04 2.34 2.26 1neeA1 GLU 104 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.25 1neeA1 CYS 105 H 0.12 0.12 -0.18 -0.55 8.50 8.01 1neeA1 CYS 105 HA 0.07 0.12 0.36 -0.75 4.58 4.38 1neeA1 CYS 105 HB2 0.05 0.04 0.02 -0.04 2.97 3.04 1neeA1 CYS 105 HB3 0.05 -0.02 0.17 -0.04 2.97 3.13 1neeA1 ASN 106 H 0.07 0.69 -0.14 -0.55 8.53 8.61 1neeA1 ASN 106 HA 0.07 0.07 0.43 -0.75 4.76 4.58 1neeA1 ASN 106 HB2 0.05 -0.01 0.02 -0.04 2.88 2.90 1neeA1 ASN 106 HB3 0.04 -0.07 0.18 -0.04 2.79 2.90 1neeA1 ASN 106 HD21 0.05 0.02 -0.02 -0.04 7.03 7.05 1neeA1 ASN 106 HD22 0.03 -0.02 -0.06 -0.04 7.74 7.65 1neeA1 ARG 107 H 0.03 0.08 0.02 -0.55 8.46 8.04 1neeA1 ARG 107 HA 0.02 0.26 0.83 -0.75 4.34 4.70 1neeA1 ARG 107 HB2 0.02 -0.03 0.18 -0.04 1.90 2.02 1neeA1 ARG 107 HB3 0.02 0.03 0.09 -0.04 1.80 1.90 1neeA1 ARG 107 HG2 0.02 0.03 -0.22 -0.04 1.67 1.46 1neeA1 ARG 107 HG3 0.02 -0.03 0.02 -0.04 1.67 1.64 1neeA1 ARG 107 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 1neeA1 ARG 107 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 1neeA1 PRO 108 HA 0.02 0.00 0.32 -0.51 4.44 4.27 1neeA1 PRO 108 HB2 0.02 -0.01 -0.02 -0.04 2.28 2.22 1neeA1 PRO 108 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.97 1neeA1 PRO 108 HG2 0.03 0.06 -0.07 -0.04 2.03 2.01 1neeA1 PRO 108 HG3 0.03 0.04 -0.10 -0.04 2.03 1.96 1neeA1 PRO 108 HD2 0.03 0.21 -0.09 -0.04 3.68 3.79 1neeA1 PRO 108 HD3 0.04 -0.07 -1.28 -0.04 3.65 2.30 1neeA1 ASP 109 H 0.01 0.12 0.12 -0.55 8.40 8.10 1neeA1 ASP 109 HA 0.01 0.17 0.56 -0.75 4.63 4.61 1neeA1 ASP 109 HB2 0.00 -0.03 0.18 -0.04 2.71 2.83 1neeA1 ASP 109 HB3 0.00 -0.01 0.20 -0.04 2.70 2.85 1neeA1 THR 110 H 0.01 0.55 -0.74 -0.55 8.28 7.55 1neeA1 THR 110 HA 0.00 0.16 0.65 -0.75 4.39 4.46 1neeA1 THR 110 HB 0.00 0.01 -0.18 -0.04 4.32 4.11 1neeA1 THR 110 HG23 0.00 -0.00 0.01 -0.04 1.22 1.19 1neeA1 ARG 111 H 0.00 0.12 0.06 -0.55 8.46 8.09 1neeA1 ARG 111 HA 0.01 0.16 0.71 -0.75 4.34 4.46 1neeA1 ARG 111 HB2 0.00 -0.05 0.18 -0.04 1.90 2.00 1neeA1 ARG 111 HB3 0.00 0.03 0.01 -0.04 1.80 1.80 1neeA1 ARG 111 HG2 0.00 0.06 -0.07 -0.04 1.67 1.63 1neeA1 ARG 111 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 1neeA1 ARG 111 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 1neeA1 ARG 111 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 1neeA1 ILE 112 H 0.01 0.30 0.21 -0.55 8.25 8.22 1neeA1 ILE 112 HA 0.01 0.17 0.90 -0.75 4.18 4.51 1neeA1 ILE 112 HB 0.01 -0.00 -0.07 -0.04 1.89 1.79 1neeA1 ILE 112 HG12 0.01 0.04 -0.07 -0.04 1.49 1.42 1neeA1 ILE 112 HG13 0.01 -0.03 0.16 -0.04 1.21 1.31 1neeA1 ILE 112 HG23 0.01 0.04 -0.01 -0.04 0.93 0.94 1neeA1 ILE 112 HD13 0.02 0.01 0.01 -0.04 0.88 0.88 1neeA1 ILE 113 H 0.01 0.21 0.26 -0.55 8.25 8.17 1neeA1 ILE 113 HA 0.01 0.18 0.87 -0.75 4.18 4.48 1neeA1 ILE 113 HB 0.00 -0.07 0.04 -0.04 1.89 1.82 1neeA1 ILE 113 HG12 0.00 -0.07 -0.71 -0.04 1.49 0.68 1neeA1 ILE 113 HG13 0.00 -0.02 -0.13 -0.04 1.21 1.02 1neeA1 ILE 113 HG23 0.00 0.00 -0.14 -0.04 0.93 0.76 1neeA1 ILE 113 HD13 0.01 0.04 0.02 -0.04 0.88 0.91 1neeA1 ARG 114 H 0.01 0.22 0.18 -0.55 8.46 8.31 1neeA1 ARG 114 HA -0.00 0.38 1.20 -0.75 4.34 5.17 1neeA1 ARG 114 HB2 0.01 -0.01 -0.04 -0.04 1.90 1.82 1neeA1 ARG 114 HB3 0.01 -0.09 0.10 -0.04 1.80 1.77 1neeA1 ARG 114 HG2 -0.01 0.10 0.14 -0.04 1.67 1.86 1neeA1 ARG 114 HG3 0.00 0.04 -0.00 -0.04 1.67 1.67 1neeA1 ARG 114 HD2 0.01 -0.20 0.02 -0.04 3.22 3.00 1neeA1 ARG 114 HD3 0.01 0.06 -0.05 -0.04 3.22 3.20 1neeA1 GLU 115 H -0.01 0.59 0.21 -0.55 8.60 8.85 1neeA1 GLU 115 HA -0.00 0.11 0.98 -0.75 4.29 4.62 1neeA1 GLU 115 HB2 -0.00 -0.01 0.03 -0.04 2.09 2.06 1neeA1 GLU 115 HB3 -0.00 0.02 -0.10 -0.04 1.99 1.87 1neeA1 GLU 115 HG2 -0.01 0.01 0.12 -0.04 2.34 2.41 1neeA1 GLU 115 HG3 -0.01 -0.00 -0.05 -0.04 2.34 2.25 1neeA1 GLY 116 H -0.01 0.16 0.19 -0.55 8.43 8.23 1neeA1 GLY 116 HA2 -0.01 0.05 0.32 -0.51 4.01 3.87 1neeA1 GLY 116 HA3 -0.03 0.21 0.78 -0.51 4.01 4.47 1neeA1 ARG 117 H -0.01 -0.02 -0.02 -0.55 8.46 7.86 1neeA1 ARG 117 HA -0.01 0.01 0.32 -0.75 4.34 3.90 1neeA1 ARG 117 HB2 -0.03 0.23 0.28 -0.04 1.90 2.33 1neeA1 ARG 117 HB3 -0.01 0.02 0.11 -0.04 1.80 1.89 1neeA1 ARG 117 HG2 -0.01 -0.20 -0.50 -0.04 1.67 0.92 1neeA1 ARG 117 HG3 -0.01 0.05 -0.09 -0.04 1.67 1.58 1neeA1 ARG 117 HD2 0.00 0.04 -0.00 -0.04 3.22 3.22 1neeA1 ARG 117 HD3 0.00 0.04 0.04 -0.04 3.22 3.26 1neeA1 ILE 118 H -0.02 0.02 -0.09 -0.55 8.25 7.61 1neeA1 ILE 118 HA -0.02 0.01 0.23 -0.75 4.18 3.66 1neeA1 ILE 118 HB -0.08 0.21 0.05 -0.04 1.89 2.04 1neeA1 ILE 118 HG12 0.04 0.03 -0.02 -0.04 1.49 1.50 1neeA1 ILE 118 HG13 0.01 -0.16 -0.13 -0.04 1.21 0.88 1neeA1 ILE 118 HG23 0.00 0.01 0.04 -0.04 0.93 0.94 1neeA1 ILE 118 HD13 0.04 0.02 -0.08 -0.04 0.88 0.81 1neeA1 SER 119 H -0.05 -0.11 -0.27 -0.55 8.46 7.48 1neeA1 SER 119 HA -0.13 0.22 0.89 -0.75 4.49 4.72 1neeA1 SER 119 HB2 -0.07 0.08 -0.15 -0.04 3.95 3.76 1neeA1 SER 119 HB3 -0.09 -0.03 -0.02 -0.04 3.93 3.74 1neeA1 LEU 120 H -0.04 0.08 0.26 -0.55 8.37 8.12 1neeA1 LEU 120 HA -0.04 0.21 0.95 -0.75 4.35 4.71 1neeA1 LEU 120 HB2 -0.03 -0.06 0.20 -0.04 1.64 1.71 1neeA1 LEU 120 HB3 -0.03 0.22 0.22 -0.04 1.64 2.01 1neeA1 LEU 120 HG -0.07 -0.17 -0.57 -0.04 1.64 0.79 1neeA1 LEU 120 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.83 1neeA1 LEU 120 HD23 -0.07 -0.00 -0.04 -0.04 0.89 0.74 1neeA1 LEU 121 H -0.01 0.67 0.29 -0.55 8.37 8.76 1neeA1 LEU 121 HA -0.00 0.11 0.55 -0.75 4.35 4.25 1neeA1 LEU 121 HB2 0.00 -0.02 0.15 -0.04 1.64 1.73 1neeA1 LEU 121 HB3 -0.00 0.03 0.32 -0.04 1.64 1.95 1neeA1 LEU 121 HG -0.00 -0.06 -0.30 -0.04 1.64 1.24 1neeA1 LEU 121 HD13 0.01 0.00 -0.18 -0.04 0.93 0.73 1neeA1 LEU 121 HD23 -0.00 0.06 -0.46 -0.04 0.89 0.45 1neeA1 LYS 122 H 0.00 0.32 0.27 -0.55 8.42 8.47 1neeA1 LYS 122 HA 0.00 0.21 0.77 -0.75 4.32 4.55 1neeA1 LYS 122 HB2 0.00 -0.02 0.01 -0.04 1.87 1.83 1neeA1 LYS 122 HB3 0.00 0.02 0.08 -0.04 1.79 1.86 1neeA1 LYS 122 HG2 0.00 -0.08 0.06 -0.04 1.46 1.40 1neeA1 LYS 122 HG3 0.00 0.14 0.19 -0.04 1.46 1.75 1neeA1 LYS 122 HD2 0.00 0.03 0.09 -0.04 1.69 1.77 1neeA1 LYS 122 HD3 0.00 -0.04 0.03 -0.04 1.68 1.63 1neeA1 LYS 122 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1neeA1 LYS 122 HE3 0.00 0.01 0.02 -0.04 2.99 2.99 1neeA1 CYS 123 H 0.00 0.09 0.02 -0.55 8.50 8.07 1neeA1 CYS 123 HA 0.01 0.16 0.60 -0.75 4.58 4.59 1neeA1 CYS 123 HB2 0.01 0.04 -0.41 -0.04 2.97 2.57 1neeA1 CYS 123 HB3 0.01 0.05 -0.16 -0.04 2.97 2.83 1neeA1 GLU 124 H 0.00 0.14 -0.06 -0.55 8.60 8.14 1neeA1 GLU 124 HA -0.00 0.23 0.41 -0.75 4.29 4.17 1neeA1 GLU 124 HB2 0.00 -0.04 0.06 -0.04 2.09 2.07 1neeA1 GLU 124 HB3 -0.00 0.06 0.08 -0.04 1.99 2.08 1neeA1 GLU 124 HG2 0.00 -0.09 0.12 -0.04 2.34 2.34 1neeA1 GLU 124 HG3 0.00 -0.00 0.08 -0.04 2.34 2.37 1neeA1 ALA 125 H -0.00 -0.09 -0.69 -0.55 8.40 7.07 1neeA1 ALA 125 HA -0.01 0.11 0.47 -0.75 4.34 4.15 1neeA1 ALA 125 HB3 -0.00 -0.03 -0.04 -0.04 1.41 1.29 1neeA1 CYS 126 H -0.00 0.01 -0.13 -0.55 8.50 7.83 1neeA1 CYS 126 HA -0.06 0.09 0.49 -0.75 4.58 4.35 1neeA1 CYS 126 HB2 0.01 0.13 0.14 -0.04 2.97 3.21 1neeA1 CYS 126 HB3 0.01 -0.10 0.06 -0.04 2.97 2.89 1neeA1 GLY 127 H -0.02 0.55 -0.74 -0.55 8.43 7.67 1neeA1 GLY 127 HA2 -0.02 -0.04 0.25 -0.51 4.01 3.69 1neeA1 GLY 127 HA3 0.00 0.15 0.90 -0.51 4.01 4.55 1neeA1 ALA 128 H 0.01 0.30 0.09 -0.55 8.40 8.25 1neeA1 ALA 128 HA 0.00 -0.01 0.32 -0.75 4.34 3.90 1neeA1 ALA 128 HB3 0.00 -0.00 -0.11 -0.04 1.41 1.26 1neeA1 LYS 129 H 0.00 0.11 0.12 -0.55 8.42 8.10 1neeA1 LYS 129 HA 0.00 0.21 0.74 -0.75 4.32 4.51 1neeA1 LYS 129 HB2 0.00 -0.13 -0.37 -0.04 1.87 1.32 1neeA1 LYS 129 HB3 0.00 0.19 -0.30 -0.04 1.79 1.64 1neeA1 LYS 129 HG2 0.00 -0.02 -0.33 -0.04 1.46 1.07 1neeA1 LYS 129 HG3 -0.00 0.06 -0.08 -0.04 1.46 1.40 1neeA1 LYS 129 HD2 0.01 0.28 0.03 -0.04 1.69 1.96 1neeA1 LYS 129 HD3 0.01 0.01 -0.08 -0.04 1.68 1.58 1neeA1 LYS 129 HE2 -0.00 -0.15 0.14 -0.04 2.99 2.93 1neeA1 LYS 129 HE3 -0.00 0.03 0.05 -0.04 2.99 3.03 1neeA1 ALA 130 H -0.01 0.15 0.16 -0.55 8.40 8.16 1neeA1 ALA 130 HA -0.00 0.10 0.74 -0.75 4.34 4.43 1neeA1 ALA 130 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1neeA1 PRO 131 HA -0.00 0.00 0.24 -0.51 4.44 4.17 1neeA1 PRO 131 HB2 0.00 -0.01 -0.02 -0.04 2.28 2.22 1neeA1 PRO 131 HB3 0.00 -0.00 -0.02 -0.04 2.02 1.95 1neeA1 PRO 131 HG2 0.00 -0.05 0.10 -0.04 2.03 2.05 1neeA1 PRO 131 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1neeA1 PRO 131 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 1neeA1 PRO 131 HD3 0.00 0.32 0.28 -0.04 3.65 4.21 1neeA1 LEU 132 H 0.00 0.17 -0.09 -0.55 8.37 7.90 1neeA1 LEU 132 HA -0.00 0.10 0.31 -0.75 4.35 4.01 1neeA1 LEU 132 HB2 -0.00 0.09 -0.46 -0.04 1.64 1.23 1neeA1 LEU 132 HB3 0.00 -0.12 0.03 -0.04 1.64 1.51 1neeA1 LEU 132 HG -0.01 0.10 0.10 -0.04 1.64 1.79 1neeA1 LEU 132 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 1neeA1 LEU 132 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 1neeA1 LYS 133 H 0.01 0.12 0.09 -0.55 8.42 8.08 1neeA1 LYS 133 HA 0.01 0.25 0.90 -0.75 4.32 4.73 1neeA1 LYS 133 HB2 0.01 -0.02 -0.06 -0.04 1.87 1.76 1neeA1 LYS 133 HB3 0.01 0.03 0.03 -0.04 1.79 1.82 1neeA1 LYS 133 HG2 0.01 -0.09 -0.32 -0.04 1.46 1.02 1neeA1 LYS 133 HG3 0.01 0.01 -0.07 -0.04 1.46 1.38 1neeA1 LYS 133 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1neeA1 LYS 133 HD3 0.02 0.05 -0.09 -0.04 1.68 1.61 1neeA1 LYS 133 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 1neeA1 LYS 133 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1neeA1 ASN 134 H 0.01 0.22 0.09 -0.55 8.53 8.31 1neeA1 ASN 134 HA 0.01 0.13 0.93 -0.75 4.76 5.08 1neeA1 ASN 134 HB2 0.01 0.02 0.02 -0.04 2.88 2.89 1neeA1 ASN 134 HB3 0.01 0.04 -0.01 -0.04 2.79 2.79 1neeA1 ASN 134 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 1neeA1 ASN 134 HD22 0.01 0.01 0.05 -0.04 7.74 7.78 1neeA1 VAL 135 H 0.01 0.19 0.01 -0.55 8.24 7.89 1neeA1 VAL 135 HA 0.01 0.23 0.59 -0.75 4.13 4.20 1neeA1 VAL 135 HB 0.01 -0.00 -0.07 -0.04 2.12 2.02 1neeA1 VAL 135 HG13 0.00 0.02 0.04 -0.04 0.97 0.99 1neeA1 VAL 135 HG23 0.00 0.01 0.02 -0.04 0.95 0.94