============================================================================= 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. PHE 22 1.000 18.987 10.368 0.817 -99.200 -91.000 PHE 26 1.000 26.050 19.451 5.070 -99.200 -91.000 PHE 28 1.000 25.098 29.674 1.102 -99.200 -91.000 HIS 52 0.900 37.994 21.572 0.894 -99.200 -91.000 HIS 102 0.900 27.048 11.494 -19.098 -99.200 -91.000 PHE 104 1.000 29.416 20.652 -14.788 -99.200 -91.000 PHE 105 1.000 26.338 16.037 -22.154 -99.200 -91.000 TYR 118 0.840 21.562 15.867 -37.090 -99.200 -91.000 TYR 159 0.840 14.719 31.347 -5.015 -99.200 -91.000 PHE 160 1.000 22.978 32.000 -4.572 -99.200 -91.000 TYR 189 0.840 24.510 40.906 -7.503 -99.200 -91.000 TYR 194 0.840 23.280 46.404 1.151 -99.200 -91.000 HIS 195 0.900 22.971 44.225 -3.582 -99.200 -91.000 TYR 200 0.840 17.036 30.786 4.978 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2aA1 MET 1 HA 0.03 0.01 0.10 -0.75 4.52 3.91 1i2aA1 MET 1 HB2 0.02 0.06 0.01 -0.04 2.15 2.20 1i2aA1 MET 1 HB3 0.02 -0.06 -0.07 -0.04 2.03 1.87 1i2aA1 MET 1 HG2 0.04 0.02 -0.04 -0.04 2.63 2.61 1i2aA1 MET 1 HG3 0.04 -0.05 0.01 -0.04 2.56 2.51 1i2aA1 MET 1 HE3 0.08 -0.02 -0.01 -0.04 2.10 2.11 1i2aA1 ASP 2 H 0.01 0.15 0.08 -0.55 8.40 8.09 1i2aA1 ASP 2 HA 0.01 0.18 0.52 -0.75 4.63 4.58 1i2aA1 ASP 2 HB2 0.00 0.12 0.13 -0.04 2.71 2.92 1i2aA1 ASP 2 HB3 0.00 -0.18 0.05 -0.04 2.70 2.53 1i2aA1 ARG 3 H -0.00 0.18 0.16 -0.55 8.46 8.24 1i2aA1 ARG 3 HA -0.02 0.17 0.40 -0.75 4.34 4.14 1i2aA1 ARG 3 HB2 -0.01 0.08 0.14 -0.04 1.90 2.07 1i2aA1 ARG 3 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.83 1i2aA1 ARG 3 HG2 -0.02 -0.05 -0.10 -0.04 1.67 1.46 1i2aA1 ARG 3 HG3 -0.02 0.05 0.02 -0.04 1.67 1.68 1i2aA1 ARG 3 HD2 -0.01 0.05 0.00 -0.04 3.22 3.22 1i2aA1 ARG 3 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14 1i2aA1 GLU 4 H -0.01 0.12 -0.08 -0.55 8.60 8.09 1i2aA1 GLU 4 HA -0.01 0.08 0.38 -0.75 4.29 3.99 1i2aA1 GLU 4 HB2 -0.00 0.03 0.10 -0.04 2.09 2.17 1i2aA1 GLU 4 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.99 1i2aA1 GLU 4 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.32 1i2aA1 GLU 4 HG3 -0.00 0.02 -0.20 -0.04 2.34 2.11 1i2aA1 ALA 5 H -0.00 0.13 -0.33 -0.55 8.40 7.64 1i2aA1 ALA 5 HA -0.00 0.06 0.42 -0.75 4.34 4.06 1i2aA1 ALA 5 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 1i2aA1 LEU 6 H -0.00 0.35 -0.32 -0.55 8.37 7.85 1i2aA1 LEU 6 HA 0.02 0.07 0.45 -0.75 4.35 4.14 1i2aA1 LEU 6 HB2 -0.02 0.08 0.15 -0.04 1.64 1.80 1i2aA1 LEU 6 HB3 -0.03 -0.05 -0.03 -0.04 1.64 1.49 1i2aA1 LEU 6 HG 0.01 0.17 -0.13 -0.04 1.64 1.64 1i2aA1 LEU 6 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 1i2aA1 LEU 6 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 1i2aA1 LEU 7 H -0.02 0.65 -0.06 -0.55 8.37 8.40 1i2aA1 LEU 7 HA -0.04 0.00 0.38 -0.75 4.35 3.94 1i2aA1 LEU 7 HB2 -0.02 0.12 0.19 -0.04 1.64 1.89 1i2aA1 LEU 7 HB3 -0.02 -0.05 -0.02 -0.04 1.64 1.51 1i2aA1 LEU 7 HG -0.03 0.10 -0.01 -0.04 1.64 1.66 1i2aA1 LEU 7 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.74 1i2aA1 LEU 7 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 1i2aA1 GLN 8 H -0.00 0.48 -0.25 -0.55 8.47 8.15 1i2aA1 GLN 8 HA 0.00 0.01 0.41 -0.75 4.36 4.03 1i2aA1 GLN 8 HB2 0.00 0.11 0.15 -0.04 2.15 2.37 1i2aA1 GLN 8 HB3 0.01 0.08 0.02 -0.04 2.02 2.08 1i2aA1 GLN 8 HG2 0.00 -0.02 0.01 -0.04 2.40 2.35 1i2aA1 GLN 8 HG3 0.01 0.03 -0.01 -0.04 2.39 2.37 1i2aA1 GLN 8 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 1i2aA1 GLN 8 HE22 0.01 0.02 0.03 -0.04 7.69 7.72 1i2aA1 ALA 9 H 0.01 0.44 -0.22 -0.55 8.40 8.08 1i2aA1 ALA 9 HA 0.04 0.06 0.40 -0.75 4.34 4.08 1i2aA1 ALA 9 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 1i2aA1 VAL 10 H 0.00 0.55 -0.18 -0.55 8.24 8.07 1i2aA1 VAL 10 HA 0.05 0.03 0.36 -0.75 4.13 3.82 1i2aA1 VAL 10 HB -0.09 0.07 0.13 -0.04 2.12 2.19 1i2aA1 VAL 10 HG13 -0.40 -0.02 -0.14 -0.04 0.97 0.37 1i2aA1 VAL 10 HG23 -0.15 0.04 -0.05 -0.04 0.95 0.75 1i2aA1 LYS 11 H 0.01 0.51 -0.18 -0.55 8.42 8.20 1i2aA1 LYS 11 HA 0.05 -0.01 0.39 -0.75 4.32 3.99 1i2aA1 LYS 11 HB2 0.01 -0.01 0.14 -0.04 1.87 1.96 1i2aA1 LYS 11 HB3 0.02 0.13 0.21 -0.04 1.79 2.11 1i2aA1 LYS 11 HG2 0.02 0.02 -0.24 -0.04 1.46 1.22 1i2aA1 LYS 11 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 1i2aA1 LYS 11 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.61 1i2aA1 LYS 11 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1i2aA1 LYS 11 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1i2aA1 LYS 11 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 1i2aA1 GLU 12 H 0.04 0.58 -0.17 -0.55 8.60 8.51 1i2aA1 GLU 12 HA 0.04 -0.01 0.41 -0.75 4.29 3.98 1i2aA1 GLU 12 HB2 0.03 0.07 0.13 -0.04 2.09 2.28 1i2aA1 GLU 12 HB3 0.05 0.09 0.09 -0.04 1.99 2.18 1i2aA1 GLU 12 HG2 0.03 0.01 -0.09 -0.04 2.34 2.25 1i2aA1 GLU 12 HG3 0.02 -0.05 0.03 -0.04 2.34 2.31 1i2aA1 ALA 13 H 0.10 0.62 -0.10 -0.55 8.40 8.47 1i2aA1 ALA 13 HA 0.08 0.10 0.38 -0.75 4.34 4.14 1i2aA1 ALA 13 HB3 0.21 -0.01 -0.05 -0.04 1.41 1.52 1i2aA1 ARG 14 H 0.18 0.51 -0.33 -0.55 8.46 8.27 1i2aA1 ARG 14 HA 0.04 -0.04 0.38 -0.75 4.34 3.96 1i2aA1 ARG 14 HB2 0.36 -0.09 0.05 -0.04 1.90 2.17 1i2aA1 ARG 14 HB3 0.15 0.18 0.20 -0.04 1.80 2.30 1i2aA1 ARG 14 HG2 0.08 -0.05 -0.02 -0.04 1.67 1.63 1i2aA1 ARG 14 HG3 0.05 0.04 -0.33 -0.04 1.67 1.39 1i2aA1 ARG 14 HD2 0.07 -0.02 -0.01 -0.04 3.22 3.21 1i2aA1 ARG 14 HD3 0.10 -0.03 0.01 -0.04 3.22 3.27 1i2aA1 GLU 15 H 0.05 0.52 -0.01 -0.55 8.60 8.62 1i2aA1 GLU 15 HA 0.01 0.05 0.49 -0.75 4.29 4.09 1i2aA1 GLU 15 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 1i2aA1 GLU 15 HB3 0.01 -0.07 0.06 -0.04 1.99 1.95 1i2aA1 GLU 15 HG2 0.02 -0.07 0.02 -0.04 2.34 2.27 1i2aA1 GLU 15 HG3 0.04 0.57 0.16 -0.04 2.34 3.07 1i2aA1 LEU 16 H 0.03 0.72 -0.08 -0.55 8.37 8.49 1i2aA1 LEU 16 HA 0.01 0.02 0.51 -0.75 4.35 4.13 1i2aA1 LEU 16 HB2 0.02 0.12 0.07 -0.04 1.64 1.81 1i2aA1 LEU 16 HB3 0.01 -0.09 0.11 -0.04 1.64 1.63 1i2aA1 LEU 16 HG 0.02 0.09 0.05 -0.04 1.64 1.76 1i2aA1 LEU 16 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 1i2aA1 LEU 16 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 1i2aA1 ALA 17 H -0.01 0.30 -0.44 -0.55 8.40 7.71 1i2aA1 ALA 17 HA -0.02 0.01 0.71 -0.75 4.34 4.28 1i2aA1 ALA 17 HB3 -0.07 0.01 0.04 -0.04 1.41 1.35 1i2aA1 LYS 18 H -0.03 0.11 0.19 -0.55 8.42 8.14 1i2aA1 LYS 18 HA -0.03 0.08 0.46 -0.75 4.32 4.09 1i2aA1 LYS 18 HB2 -0.02 -0.03 0.16 -0.04 1.87 1.94 1i2aA1 LYS 18 HB3 -0.02 0.03 0.07 -0.04 1.79 1.83 1i2aA1 LYS 18 HG2 -0.01 0.01 0.06 -0.04 1.46 1.49 1i2aA1 LYS 18 HG3 -0.01 0.04 0.14 -0.04 1.46 1.59 1i2aA1 LYS 18 HD2 -0.00 -0.01 0.06 -0.04 1.69 1.70 1i2aA1 LYS 18 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.66 1i2aA1 LYS 18 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.98 1i2aA1 LYS 18 HE3 -0.00 0.02 0.05 -0.04 2.99 3.02 1i2aA1 PRO 19 HA -0.10 0.02 0.45 -0.51 4.44 4.30 1i2aA1 PRO 19 HB2 -0.04 -0.04 0.04 -0.04 2.28 2.20 1i2aA1 PRO 19 HB3 -0.05 -0.00 0.11 -0.04 2.02 2.04 1i2aA1 PRO 19 HG2 -0.03 -0.03 0.10 -0.04 2.03 2.04 1i2aA1 PRO 19 HG3 -0.04 0.11 0.13 -0.04 2.03 2.19 1i2aA1 PRO 19 HD2 -0.02 0.01 0.22 -0.04 3.68 3.85 1i2aA1 PRO 19 HD3 -0.03 0.26 0.29 -0.04 3.65 4.13 1i2aA1 ARG 20 H -0.15 0.21 0.26 -0.55 8.46 8.23 1i2aA1 ARG 20 HA -0.03 0.15 0.71 -0.75 4.34 4.42 1i2aA1 ARG 20 HB2 -0.40 0.00 0.02 -0.04 1.90 1.48 1i2aA1 ARG 20 HB3 -0.00 -0.09 0.06 -0.04 1.80 1.73 1i2aA1 ARG 20 HG2 0.01 0.00 0.04 -0.04 1.67 1.68 1i2aA1 ARG 20 HG3 -0.07 0.30 -0.51 -0.04 1.67 1.34 1i2aA1 ARG 20 HD2 -0.02 -0.05 -0.06 -0.04 3.22 3.05 1i2aA1 ARG 20 HD3 0.26 -0.07 -0.03 -0.04 3.22 3.33 1i2aA1 ASN 21 H 0.07 0.17 0.09 -0.55 8.53 8.32 1i2aA1 ASN 21 HA 0.02 0.14 0.55 -0.75 4.76 4.71 1i2aA1 ASN 21 HB2 0.09 0.01 0.15 -0.04 2.88 3.09 1i2aA1 ASN 21 HB3 0.06 0.01 0.22 -0.04 2.79 3.04 1i2aA1 ASN 21 HD21 0.02 0.02 0.01 -0.04 7.03 7.03 1i2aA1 ASN 21 HD22 0.04 0.01 0.05 -0.04 7.74 7.80 1i2aA1 PHE 22 H -0.15 0.44 -0.58 -0.55 8.34 7.50 1i2aA1 PHE 22 HA -0.01 0.06 0.45 -0.75 4.62 4.37 1i2aA1 PHE 22 HB2 -0.01 0.02 0.06 -0.04 3.15 3.18 1i2aA1 PHE 22 HB3 -0.01 0.10 -0.30 -0.04 3.06 2.81 1i2aA1 PHE 22 HD2 -0.02 0.07 -0.32 -0.04 7.28 6.97 1i2aA1 PHE 22 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.22 1i2aA1 PHE 22 HZ -0.03 -0.02 -0.08 -0.04 7.32 7.15 1i2aA1 THR 23 H 0.14 0.15 0.10 -0.55 8.28 8.12 1i2aA1 THR 23 HA -0.11 0.05 0.55 -0.75 4.39 4.13 1i2aA1 THR 23 HB 0.07 0.02 0.17 -0.04 4.32 4.54 1i2aA1 THR 23 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 1i2aA1 GLN 24 H -0.27 0.14 0.28 -0.55 8.47 8.07 1i2aA1 GLN 24 HA 0.01 0.14 0.62 -0.75 4.36 4.38 1i2aA1 GLN 24 HB2 -0.30 0.02 0.12 -0.04 2.15 1.95 1i2aA1 GLN 24 HB3 -0.20 -0.15 0.15 -0.04 2.02 1.78 1i2aA1 GLN 24 HG2 -0.82 0.01 -0.02 -0.04 2.40 1.52 1i2aA1 GLN 24 HG3 -0.74 0.16 0.07 -0.04 2.39 1.84 1i2aA1 GLN 24 HE21 -0.18 0.26 -0.16 -0.04 6.97 6.85 1i2aA1 GLN 24 HE22 -0.32 -0.06 0.01 -0.04 7.69 7.28 1i2aA1 SER 25 H 0.03 0.11 0.29 -0.55 8.46 8.34 1i2aA1 SER 25 HA 0.00 0.11 1.16 -0.75 4.49 5.00 1i2aA1 SER 25 HB2 0.07 -0.07 0.14 -0.04 3.95 4.05 1i2aA1 SER 25 HB3 0.09 0.16 0.17 -0.04 3.93 4.31 1i2aA1 PHE 26 H 0.21 0.57 0.14 -0.55 8.34 8.71 1i2aA1 PHE 26 HA 0.06 0.29 0.80 -0.75 4.62 5.01 1i2aA1 PHE 26 HB2 0.06 -0.06 -0.16 -0.04 3.15 2.95 1i2aA1 PHE 26 HB3 0.09 0.04 -0.18 -0.04 3.06 2.96 1i2aA1 PHE 26 HD2 0.05 -0.01 -0.34 -0.04 7.28 6.93 1i2aA1 PHE 26 HE2 0.02 0.08 -0.25 -0.04 7.38 7.19 1i2aA1 PHE 26 HZ 0.01 0.03 -0.12 -0.04 7.32 7.20 1i2aA1 GLU 27 H 0.20 0.72 0.34 -0.55 8.60 9.31 1i2aA1 GLU 27 HA 0.20 0.18 0.86 -0.75 4.29 4.78 1i2aA1 GLU 27 HB2 0.11 -0.02 -0.05 -0.04 2.09 2.09 1i2aA1 GLU 27 HB3 0.12 0.00 -0.15 -0.04 1.99 1.93 1i2aA1 GLU 27 HG2 0.09 -0.02 -0.37 -0.04 2.34 2.00 1i2aA1 GLU 27 HG3 0.07 0.04 -0.18 -0.04 2.34 2.23 1i2aA1 PHE 28 H 0.32 0.81 0.32 -0.55 8.34 9.23 1i2aA1 PHE 28 HA 0.12 0.24 1.02 -0.75 4.62 5.26 1i2aA1 PHE 28 HB2 0.12 -0.05 0.00 -0.04 3.15 3.18 1i2aA1 PHE 28 HB3 0.18 0.01 0.13 -0.04 3.06 3.33 1i2aA1 PHE 28 HD2 0.20 -0.01 -0.06 -0.04 7.28 7.37 1i2aA1 PHE 28 HE2 0.12 -0.04 -0.12 -0.04 7.38 7.30 1i2aA1 PHE 28 HZ 0.05 -0.02 -0.07 -0.04 7.32 7.24 1i2aA1 ILE 29 H -0.32 0.69 0.33 -0.55 8.25 8.39 1i2aA1 ILE 29 HA -0.21 0.35 1.19 -0.75 4.18 4.76 1i2aA1 ILE 29 HB -0.05 -0.10 0.04 -0.04 1.89 1.74 1i2aA1 ILE 29 HG12 -0.01 0.03 -0.14 -0.04 1.49 1.33 1i2aA1 ILE 29 HG13 -0.01 -0.05 -0.44 -0.04 1.21 0.67 1i2aA1 ILE 29 HG23 -0.15 0.01 -0.18 -0.04 0.93 0.58 1i2aA1 ILE 29 HD13 -0.10 -0.00 -0.16 -0.04 0.88 0.57 1i2aA1 ALA 30 H -0.60 0.60 0.35 -0.55 8.40 8.20 1i2aA1 ALA 30 HA -0.31 0.28 1.13 -0.75 4.34 4.69 1i2aA1 ALA 30 HB3 -0.67 -0.00 -0.01 -0.04 1.41 0.68 1i2aA1 THR 31 H -0.08 0.60 0.41 -0.55 8.28 8.65 1i2aA1 THR 31 HA 0.04 0.20 1.04 -0.75 4.39 4.91 1i2aA1 THR 31 HB 0.01 0.11 0.17 -0.04 4.32 4.57 1i2aA1 THR 31 HG23 -0.03 -0.00 -0.03 -0.04 1.22 1.12 1i2aA1 LEU 32 H 0.05 0.73 0.32 -0.55 8.37 8.93 1i2aA1 LEU 32 HA 0.02 0.35 1.16 -0.75 4.35 5.13 1i2aA1 LEU 32 HB2 0.04 -0.07 -0.00 -0.04 1.64 1.56 1i2aA1 LEU 32 HB3 -0.01 0.04 -0.03 -0.04 1.64 1.60 1i2aA1 LEU 32 HG 0.11 -0.04 -0.41 -0.04 1.64 1.25 1i2aA1 LEU 32 HD13 0.24 -0.01 -0.14 -0.04 0.93 0.97 1i2aA1 LEU 32 HD23 0.23 0.02 -0.24 -0.04 0.89 0.85 1i2aA1 LYS 33 H -0.00 0.81 0.31 -0.55 8.42 8.98 1i2aA1 LYS 33 HA -0.01 0.11 0.96 -0.75 4.32 4.63 1i2aA1 LYS 33 HB2 -0.05 -0.06 0.02 -0.04 1.87 1.73 1i2aA1 LYS 33 HB3 -0.06 -0.02 -0.07 -0.04 1.79 1.60 1i2aA1 LYS 33 HG2 -0.15 0.15 -0.23 -0.04 1.46 1.19 1i2aA1 LYS 33 HG3 -0.26 -0.04 -0.14 -0.04 1.46 0.98 1i2aA1 LYS 33 HD2 -0.15 -0.07 -0.10 -0.04 1.69 1.33 1i2aA1 LYS 33 HD3 -0.38 0.30 -0.14 -0.04 1.68 1.42 1i2aA1 LYS 33 HE2 -0.45 -0.02 -0.09 -0.04 2.99 2.39 1i2aA1 LYS 33 HE3 -0.12 -0.09 -0.05 -0.04 2.99 2.68 1i2aA1 GLU 34 H 0.02 0.13 0.12 -0.55 8.60 8.32 1i2aA1 GLU 34 HA 0.05 -0.02 0.29 -0.75 4.29 3.85 1i2aA1 GLU 34 HB2 0.25 0.20 -0.25 -0.04 2.09 2.26 1i2aA1 GLU 34 HB3 0.22 -0.03 0.19 -0.04 1.99 2.33 1i2aA1 GLU 34 HG2 0.09 -0.02 0.02 -0.04 2.34 2.40 1i2aA1 GLU 34 HG3 0.06 -0.05 -0.05 -0.04 2.34 2.26 1i2aA1 ILE 35 H -0.05 0.18 -0.30 -0.55 8.25 7.53 1i2aA1 ILE 35 HA -0.25 0.14 0.76 -0.75 4.18 4.07 1i2aA1 ILE 35 HB -0.16 -0.03 -0.10 -0.04 1.89 1.55 1i2aA1 ILE 35 HG12 -0.46 0.21 -0.45 -0.04 1.49 0.74 1i2aA1 ILE 35 HG13 -0.74 0.00 -0.13 -0.04 1.21 0.31 1i2aA1 ILE 35 HG23 -0.20 0.00 -0.26 -0.04 0.93 0.43 1i2aA1 ILE 35 HD13 -1.56 0.03 0.02 -0.04 0.88 -0.68 1i2aA1 ASP 36 H -0.06 0.20 0.01 -0.55 8.40 8.00 1i2aA1 ASP 36 HA -0.01 0.10 0.63 -0.75 4.63 4.60 1i2aA1 ASP 36 HB2 -0.01 0.04 0.05 -0.04 2.71 2.76 1i2aA1 ASP 36 HB3 -0.01 0.03 0.19 -0.04 2.70 2.88 1i2aA1 MET 37 H -0.00 0.27 0.11 -0.55 8.47 8.30 1i2aA1 MET 37 HA 0.01 0.16 0.23 -0.75 4.52 4.17 1i2aA1 MET 37 HB2 0.01 -0.01 -0.10 -0.04 2.15 2.01 1i2aA1 MET 37 HB3 0.01 0.18 -0.20 -0.04 2.03 1.97 1i2aA1 MET 37 HG2 0.01 0.04 -0.64 -0.04 2.63 1.99 1i2aA1 MET 37 HG3 0.01 0.03 -0.10 -0.04 2.56 2.47 1i2aA1 MET 37 HE3 0.08 0.08 -0.10 -0.04 2.10 2.11 1i2aA1 ARG 38 H 0.01 -0.03 -0.55 -0.55 8.46 7.33 1i2aA1 ARG 38 HA 0.01 0.13 0.47 -0.75 4.34 4.19 1i2aA1 ARG 38 HB2 0.01 -0.05 -0.02 -0.04 1.90 1.80 1i2aA1 ARG 38 HB3 0.01 0.01 0.01 -0.04 1.80 1.78 1i2aA1 ARG 38 HG2 0.01 0.05 0.01 -0.04 1.67 1.69 1i2aA1 ARG 38 HG3 0.01 -0.04 -0.03 -0.04 1.67 1.57 1i2aA1 ARG 38 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1i2aA1 ARG 38 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 1i2aA1 LYS 39 H 0.01 0.28 -0.24 -0.55 8.42 7.92 1i2aA1 LYS 39 HA 0.01 0.14 0.64 -0.75 4.32 4.36 1i2aA1 LYS 39 HB2 0.02 0.11 0.18 -0.04 1.87 2.13 1i2aA1 LYS 39 HB3 0.02 -0.06 0.05 -0.04 1.79 1.76 1i2aA1 LYS 39 HG2 0.01 0.03 -0.01 -0.04 1.46 1.44 1i2aA1 LYS 39 HG3 0.01 -0.06 0.02 -0.04 1.46 1.38 1i2aA1 LYS 39 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 1i2aA1 LYS 39 HD3 0.01 0.00 0.02 -0.04 1.68 1.68 1i2aA1 LYS 39 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1i2aA1 LYS 39 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1i2aA1 PRO 40 HA 0.01 0.13 0.32 -0.51 4.44 4.40 1i2aA1 PRO 40 HB2 0.01 -0.03 0.04 -0.04 2.28 2.26 1i2aA1 PRO 40 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 1i2aA1 PRO 40 HG2 0.01 -0.00 0.09 -0.04 2.03 2.08 1i2aA1 PRO 40 HG3 0.01 0.09 0.06 -0.04 2.03 2.15 1i2aA1 PRO 40 HD2 0.01 0.01 0.23 -0.04 3.68 3.88 1i2aA1 PRO 40 HD3 0.01 0.44 0.38 -0.04 3.65 4.44 1i2aA1 GLU 41 H 0.02 0.04 -0.30 -0.55 8.60 7.81 1i2aA1 GLU 41 HA 0.02 0.11 0.39 -0.75 4.29 4.04 1i2aA1 GLU 41 HB2 0.02 0.05 0.05 -0.04 2.09 2.18 1i2aA1 GLU 41 HB3 0.02 -0.05 0.06 -0.04 1.99 1.98 1i2aA1 GLU 41 HG2 0.03 -0.12 -0.05 -0.04 2.34 2.15 1i2aA1 GLU 41 HG3 0.05 0.09 -0.22 -0.04 2.34 2.21 1i2aA1 ASN 42 H 0.04 0.35 -0.35 -0.55 8.53 8.03 1i2aA1 ASN 42 HA 0.20 0.09 0.48 -0.75 4.76 4.77 1i2aA1 ASN 42 HB2 0.04 0.25 0.00 -0.04 2.88 3.13 1i2aA1 ASN 42 HB3 0.06 -0.09 -0.19 -0.04 2.79 2.53 1i2aA1 ASN 42 HD21 -0.01 -0.10 0.06 -0.04 7.03 6.93 1i2aA1 ASN 42 HD22 -0.01 0.51 0.12 -0.04 7.74 8.32 1i2aA1 ARG 43 H 0.04 0.25 -0.34 -0.55 8.46 7.85 1i2aA1 ARG 43 HA 0.06 0.04 0.46 -0.75 4.34 4.15 1i2aA1 ARG 43 HB2 0.01 0.09 0.04 -0.04 1.90 2.00 1i2aA1 ARG 43 HB3 0.01 -0.04 0.02 -0.04 1.80 1.75 1i2aA1 ARG 43 HG2 0.02 0.18 0.02 -0.04 1.67 1.84 1i2aA1 ARG 43 HG3 0.02 -0.05 -0.09 -0.04 1.67 1.52 1i2aA1 ARG 43 HD2 0.01 -0.07 -0.03 -0.04 3.22 3.09 1i2aA1 ARG 43 HD3 0.00 -0.09 -0.22 -0.04 3.22 2.87 1i2aA1 ILE 44 H 0.02 0.10 0.20 -0.55 8.25 8.02 1i2aA1 ILE 44 HA -0.04 0.25 0.96 -0.75 4.18 4.60 1i2aA1 ILE 44 HB -0.06 -0.10 0.02 -0.04 1.89 1.70 1i2aA1 ILE 44 HG12 -0.09 0.11 -0.22 -0.04 1.49 1.25 1i2aA1 ILE 44 HG13 0.09 0.06 -0.19 -0.04 1.21 1.13 1i2aA1 ILE 44 HG23 -0.15 0.01 -0.11 -0.04 0.93 0.64 1i2aA1 ILE 44 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.75 1i2aA1 LYS 45 H -0.04 0.23 -0.07 -0.55 8.42 7.98 1i2aA1 LYS 45 HA -0.03 0.28 0.77 -0.75 4.32 4.60 1i2aA1 LYS 45 HB2 -0.01 -0.02 -0.06 -0.04 1.87 1.74 1i2aA1 LYS 45 HB3 -0.01 -0.01 0.16 -0.04 1.79 1.88 1i2aA1 LYS 45 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 1i2aA1 LYS 45 HG3 0.00 0.03 0.07 -0.04 1.46 1.52 1i2aA1 LYS 45 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1i2aA1 LYS 45 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1i2aA1 LYS 45 HE2 -0.00 0.00 0.03 -0.04 2.99 2.97 1i2aA1 LYS 45 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1i2aA1 THR 46 H -0.06 0.48 0.21 -0.55 8.28 8.36 1i2aA1 THR 46 HA -0.02 0.16 1.03 -0.75 4.39 4.81 1i2aA1 THR 46 HB -0.08 -0.03 0.03 -0.04 4.32 4.20 1i2aA1 THR 46 HG23 -0.05 0.08 0.05 -0.04 1.22 1.26 1i2aA1 GLU 47 H -0.01 0.11 0.18 -0.55 8.60 8.34 1i2aA1 GLU 47 HA 0.03 0.22 0.73 -0.75 4.29 4.52 1i2aA1 GLU 47 HB2 -0.03 -0.06 0.10 -0.04 2.09 2.06 1i2aA1 GLU 47 HB3 -0.04 0.01 -0.06 -0.04 1.99 1.85 1i2aA1 GLU 47 HG2 0.11 0.07 -0.09 -0.04 2.34 2.40 1i2aA1 GLU 47 HG3 0.05 -0.03 -0.04 -0.04 2.34 2.28 1i2aA1 VAL 48 H 0.02 0.70 0.38 -0.55 8.24 8.78 1i2aA1 VAL 48 HA -0.03 0.14 0.87 -0.75 4.13 4.36 1i2aA1 VAL 48 HB 0.01 -0.03 -0.00 -0.04 2.12 2.05 1i2aA1 VAL 48 HG13 -0.02 0.01 -0.26 -0.04 0.97 0.66 1i2aA1 VAL 48 HG23 -0.04 0.03 -0.22 -0.04 0.95 0.68 1i2aA1 VAL 49 H -0.03 0.15 0.04 -0.55 8.24 7.85 1i2aA1 VAL 49 HA -0.03 0.18 0.52 -0.75 4.13 4.04 1i2aA1 VAL 49 HB -0.04 -0.05 0.11 -0.04 2.12 2.09 1i2aA1 VAL 49 HG13 -0.05 0.02 -0.21 -0.04 0.97 0.69 1i2aA1 VAL 49 HG23 -0.06 0.01 -0.09 -0.04 0.95 0.77 1i2aA1 LEU 50 H 0.00 0.79 0.28 -0.55 8.37 8.89 1i2aA1 LEU 50 HA -0.01 0.10 0.55 -0.75 4.35 4.23 1i2aA1 LEU 50 HB2 0.03 -0.06 0.07 -0.04 1.64 1.65 1i2aA1 LEU 50 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.58 1i2aA1 LEU 50 HG 0.04 0.12 0.02 -0.04 1.64 1.78 1i2aA1 LEU 50 HD13 0.07 0.04 -0.21 -0.04 0.93 0.79 1i2aA1 LEU 50 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 1i2aA1 PRO 51 HA -0.18 0.07 0.36 -0.51 4.44 4.18 1i2aA1 PRO 51 HB2 -0.31 -0.05 0.02 -0.04 2.28 1.90 1i2aA1 PRO 51 HB3 -0.30 -0.01 0.06 -0.04 2.02 1.73 1i2aA1 PRO 51 HG2 -0.06 0.07 0.01 -0.04 2.03 2.01 1i2aA1 PRO 51 HG3 -0.09 0.06 0.10 -0.04 2.03 2.06 1i2aA1 PRO 51 HD2 -0.03 0.03 0.18 -0.04 3.68 3.83 1i2aA1 PRO 51 HD3 -0.04 0.30 0.34 -0.04 3.65 4.21 1i2aA1 HIS 52 H -0.01 0.13 -0.26 -0.55 8.41 7.73 1i2aA1 HIS 52 HA 0.00 0.18 0.74 -0.75 4.63 4.80 1i2aA1 HIS 52 HB2 -0.00 0.09 0.02 -0.04 3.26 3.32 1i2aA1 HIS 52 HB3 0.00 -0.06 0.14 -0.04 3.20 3.25 1i2aA1 HIS 52 HD2 -0.02 0.11 0.05 -0.04 6.97 7.06 1i2aA1 HIS 52 HE1 -0.01 -0.00 -0.05 -0.04 7.75 7.64 1i2aA1 GLY 53 H 0.01 0.43 -0.34 -0.55 8.43 7.99 1i2aA1 GLY 53 HA2 0.04 0.12 0.36 -0.51 4.01 4.02 1i2aA1 GLY 53 HA3 0.05 0.06 0.51 -0.51 4.01 4.13 1i2aA1 ARG 54 H 0.06 0.23 0.03 -0.55 8.46 8.23 1i2aA1 ARG 54 HA 0.08 0.11 0.35 -0.75 4.34 4.14 1i2aA1 ARG 54 HB2 0.07 0.27 -0.00 -0.04 1.90 2.20 1i2aA1 ARG 54 HB3 0.08 -0.06 0.06 -0.04 1.80 1.84 1i2aA1 ARG 54 HG2 0.09 -0.01 -0.20 -0.04 1.67 1.51 1i2aA1 ARG 54 HG3 0.08 -0.10 -0.21 -0.04 1.67 1.40 1i2aA1 ARG 54 HD2 0.15 0.38 -0.16 -0.04 3.22 3.55 1i2aA1 ARG 54 HD3 0.12 0.05 -0.03 -0.04 3.22 3.31 1i2aA1 GLY 55 H 0.07 0.16 -0.34 -0.55 8.43 7.77 1i2aA1 GLY 55 HA2 0.07 -0.00 0.28 -0.51 4.01 3.84 1i2aA1 GLY 55 HA3 0.07 0.12 0.72 -0.51 4.01 4.41 1i2aA1 LYS 56 H 0.06 0.34 -0.42 -0.55 8.42 7.84 1i2aA1 LYS 56 HA 0.03 0.09 0.78 -0.75 4.32 4.47 1i2aA1 LYS 56 HB2 0.04 -0.06 -0.03 -0.04 1.87 1.77 1i2aA1 LYS 56 HB3 0.03 0.04 0.04 -0.04 1.79 1.86 1i2aA1 LYS 56 HG2 0.02 0.24 -0.11 -0.04 1.46 1.57 1i2aA1 LYS 56 HG3 0.02 -0.06 0.05 -0.04 1.46 1.43 1i2aA1 LYS 56 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 1i2aA1 LYS 56 HD3 0.02 -0.07 -0.00 -0.04 1.68 1.59 1i2aA1 LYS 56 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1i2aA1 LYS 56 HE3 0.00 0.10 -0.04 -0.04 2.99 3.01 1i2aA1 GLU 57 H 0.03 0.07 0.09 -0.55 8.60 8.24 1i2aA1 GLU 57 HA 0.05 0.12 0.45 -0.75 4.29 4.15 1i2aA1 GLU 57 HB2 0.03 -0.04 0.06 -0.04 2.09 2.10 1i2aA1 GLU 57 HB3 0.04 0.11 0.14 -0.04 1.99 2.23 1i2aA1 GLU 57 HG2 0.03 -0.00 0.02 -0.04 2.34 2.35 1i2aA1 GLU 57 HG3 0.03 -0.07 0.08 -0.04 2.34 2.34 1i2aA1 ALA 58 H 0.09 0.50 0.40 -0.55 8.40 8.85 1i2aA1 ALA 58 HA 0.05 0.05 0.58 -0.75 4.34 4.27 1i2aA1 ALA 58 HB3 0.26 0.01 0.11 -0.04 1.41 1.75 1i2aA1 LYS 59 H -0.02 0.12 0.24 -0.55 8.42 8.21 1i2aA1 LYS 59 HA 0.01 0.11 0.72 -0.75 4.32 4.42 1i2aA1 LYS 59 HB2 -0.15 -0.08 0.32 -0.04 1.87 1.92 1i2aA1 LYS 59 HB3 -0.17 0.03 0.14 -0.04 1.79 1.75 1i2aA1 LYS 59 HG2 -0.07 -0.02 0.01 -0.04 1.46 1.35 1i2aA1 LYS 59 HG3 -0.06 -0.02 0.09 -0.04 1.46 1.42 1i2aA1 LYS 59 HD2 -0.19 0.33 0.11 -0.04 1.69 1.89 1i2aA1 LYS 59 HD3 -0.19 -0.06 0.11 -0.04 1.68 1.49 1i2aA1 LYS 59 HE2 -0.06 -0.01 0.02 -0.04 2.99 2.89 1i2aA1 LYS 59 HE3 -0.09 -0.03 0.03 -0.04 2.99 2.87 1i2aA1 ILE 60 H 0.06 0.20 0.21 -0.55 8.25 8.18 1i2aA1 ILE 60 HA 0.02 0.35 1.04 -0.75 4.18 4.83 1i2aA1 ILE 60 HB 0.03 -0.04 0.02 -0.04 1.89 1.86 1i2aA1 ILE 60 HG12 0.19 0.03 -0.27 -0.04 1.49 1.40 1i2aA1 ILE 60 HG13 0.12 0.05 -0.45 -0.04 1.21 0.89 1i2aA1 ILE 60 HG23 0.01 -0.02 -0.27 -0.04 0.93 0.61 1i2aA1 ILE 60 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.71 1i2aA1 ALA 61 H -0.36 0.64 0.39 -0.55 8.40 8.52 1i2aA1 ALA 61 HA -0.21 0.21 0.96 -0.75 4.34 4.54 1i2aA1 ALA 61 HB3 -1.05 0.00 -0.06 -0.04 1.41 0.26 1i2aA1 VAL 62 H -0.06 0.72 0.25 -0.55 8.24 8.60 1i2aA1 VAL 62 HA 0.02 0.26 1.08 -0.75 4.13 4.74 1i2aA1 VAL 62 HB -0.00 -0.02 0.04 -0.04 2.12 2.10 1i2aA1 VAL 62 HG13 0.01 -0.03 -0.34 -0.04 0.97 0.57 1i2aA1 VAL 62 HG23 -0.01 0.01 -0.23 -0.04 0.95 0.68 1i2aA1 ILE 63 H 0.06 0.81 0.36 -0.55 8.25 8.93 1i2aA1 ILE 63 HA 0.04 0.30 1.06 -0.75 4.18 4.83 1i2aA1 ILE 63 HB 0.06 -0.08 0.19 -0.04 1.89 2.01 1i2aA1 ILE 63 HG12 0.10 0.01 -0.14 -0.04 1.49 1.42 1i2aA1 ILE 63 HG13 0.19 0.04 -0.21 -0.04 1.21 1.18 1i2aA1 ILE 63 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.77 1i2aA1 ILE 63 HD13 0.04 0.00 -0.12 -0.04 0.88 0.77 1i2aA1 GLY 64 H 0.01 0.60 0.26 -0.55 8.43 8.75 1i2aA1 GLY 64 HA2 0.01 0.01 0.40 -0.51 4.01 3.92 1i2aA1 GLY 64 HA3 0.01 0.04 0.42 -0.51 4.01 3.97 1i2aA1 THR 65 H 0.01 0.21 0.22 -0.55 8.28 8.16 1i2aA1 THR 65 HA 0.00 0.24 0.87 -0.75 4.39 4.74 1i2aA1 THR 65 HB 0.00 -0.05 0.24 -0.04 4.32 4.47 1i2aA1 THR 65 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.10 1i2aA1 GLY 66 H 0.00 0.18 0.19 -0.55 8.43 8.25 1i2aA1 GLY 66 HA2 0.00 0.13 0.39 -0.51 4.01 4.03 1i2aA1 GLY 66 HA3 0.00 0.06 0.48 -0.51 4.01 4.04 1i2aA1 ASP 67 H 0.00 0.22 0.25 -0.55 8.40 8.32 1i2aA1 ASP 67 HA 0.00 0.07 0.47 -0.75 4.63 4.42 1i2aA1 ASP 67 HB2 0.00 0.00 0.15 -0.04 2.71 2.82 1i2aA1 ASP 67 HB3 0.00 0.12 0.10 -0.04 2.70 2.88 1i2aA1 LEU 68 H 0.00 0.29 -0.09 -0.55 8.37 8.02 1i2aA1 LEU 68 HA 0.00 0.15 0.47 -0.75 4.35 4.21 1i2aA1 LEU 68 HB2 0.00 0.09 0.16 -0.04 1.64 1.85 1i2aA1 LEU 68 HB3 0.01 -0.05 0.06 -0.04 1.64 1.61 1i2aA1 LEU 68 HG 0.01 0.00 -0.25 -0.04 1.64 1.36 1i2aA1 LEU 68 HD13 0.00 0.02 -0.07 -0.04 0.93 0.84 1i2aA1 LEU 68 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 1i2aA1 ALA 69 H 0.00 0.26 -0.44 -0.55 8.40 7.68 1i2aA1 ALA 69 HA 0.00 0.11 0.22 -0.75 4.34 3.92 1i2aA1 ALA 69 HB3 0.00 0.05 -0.18 -0.04 1.41 1.24 1i2aA1 LYS 70 H 0.00 0.24 -0.32 -0.55 8.42 7.80 1i2aA1 LYS 70 HA 0.00 0.07 0.38 -0.75 4.32 4.02 1i2aA1 LYS 70 HB2 0.00 0.03 0.13 -0.04 1.87 1.99 1i2aA1 LYS 70 HB3 0.00 0.03 -0.03 -0.04 1.79 1.75 1i2aA1 LYS 70 HG2 0.00 0.13 -0.01 -0.04 1.46 1.53 1i2aA1 LYS 70 HG3 0.00 -0.03 -0.05 -0.04 1.46 1.33 1i2aA1 LYS 70 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 1i2aA1 LYS 70 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 1i2aA1 LYS 70 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.87 1i2aA1 LYS 70 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1i2aA1 GLN 71 H 0.00 0.54 -0.22 -0.55 8.47 8.25 1i2aA1 GLN 71 HA -0.00 0.02 0.37 -0.75 4.36 3.99 1i2aA1 GLN 71 HB2 -0.00 0.14 0.14 -0.04 2.15 2.39 1i2aA1 GLN 71 HB3 -0.00 -0.09 -0.03 -0.04 2.02 1.86 1i2aA1 GLN 71 HG2 -0.00 -0.05 0.06 -0.04 2.40 2.37 1i2aA1 GLN 71 HG3 -0.00 0.24 0.15 -0.04 2.39 2.74 1i2aA1 GLN 71 HE21 -0.00 0.40 0.04 -0.04 6.97 7.37 1i2aA1 GLN 71 HE22 -0.00 -0.01 -0.13 -0.04 7.69 7.51 1i2aA1 ALA 72 H 0.00 0.44 -0.34 -0.55 8.40 7.96 1i2aA1 ALA 72 HA 0.00 0.02 0.30 -0.75 4.34 3.91 1i2aA1 ALA 72 HB3 -0.00 0.04 -0.05 -0.04 1.41 1.36 1i2aA1 GLU 73 H 0.00 0.44 -0.27 -0.55 8.60 8.23 1i2aA1 GLU 73 HA 0.00 0.11 0.42 -0.75 4.29 4.07 1i2aA1 GLU 73 HB2 0.00 0.11 0.17 -0.04 2.09 2.32 1i2aA1 GLU 73 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 1i2aA1 GLU 73 HG2 0.00 0.00 0.01 -0.04 2.34 2.32 1i2aA1 GLU 73 HG3 0.00 0.23 0.05 -0.04 2.34 2.58 1i2aA1 GLU 74 H 0.00 0.48 -0.14 -0.55 8.60 8.40 1i2aA1 GLU 74 HA 0.00 0.02 0.43 -0.75 4.29 3.99 1i2aA1 GLU 74 HB2 0.00 0.07 0.16 -0.04 2.09 2.28 1i2aA1 GLU 74 HB3 0.00 -0.04 0.02 -0.04 1.99 1.93 1i2aA1 GLU 74 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 1i2aA1 GLU 74 HG3 0.00 0.09 0.02 -0.04 2.34 2.41 1i2aA1 LEU 75 H 0.00 0.43 -0.32 -0.55 8.37 7.93 1i2aA1 LEU 75 HA 0.00 0.08 0.58 -0.75 4.35 4.25 1i2aA1 LEU 75 HB2 0.00 0.03 0.03 -0.04 1.64 1.66 1i2aA1 LEU 75 HB3 0.00 -0.03 0.08 -0.04 1.64 1.66 1i2aA1 LEU 75 HG -0.00 0.20 -0.01 -0.04 1.64 1.79 1i2aA1 LEU 75 HD13 -0.00 -0.06 -0.19 -0.04 0.93 0.64 1i2aA1 LEU 75 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 1i2aA1 GLY 76 H 0.00 0.33 -0.64 -0.55 8.43 7.58 1i2aA1 GLY 76 HA2 0.01 0.03 0.29 -0.51 4.01 3.82 1i2aA1 GLY 76 HA3 0.01 -0.01 0.38 -0.51 4.01 3.88 1i2aA1 LEU 77 H 0.01 0.56 -0.07 -0.55 8.37 8.32 1i2aA1 LEU 77 HA 0.02 0.18 0.80 -0.75 4.35 4.60 1i2aA1 LEU 77 HB2 0.00 -0.13 -0.09 -0.04 1.64 1.39 1i2aA1 LEU 77 HB3 0.00 0.13 0.02 -0.04 1.64 1.75 1i2aA1 LEU 77 HG 0.01 -0.02 -0.26 -0.04 1.64 1.33 1i2aA1 LEU 77 HD13 -0.00 -0.05 -0.14 -0.04 0.93 0.70 1i2aA1 LEU 77 HD23 0.02 0.03 -0.12 -0.04 0.89 0.77 1i2aA1 THR 78 H 0.05 0.33 0.25 -0.55 8.28 8.36 1i2aA1 THR 78 HA 0.03 0.04 0.48 -0.75 4.39 4.19 1i2aA1 THR 78 HB -0.12 -0.01 0.16 -0.04 4.32 4.31 1i2aA1 THR 78 HG23 -0.04 -0.02 -0.17 -0.04 1.22 0.96 1i2aA1 VAL 79 H 0.00 0.19 0.20 -0.55 8.24 8.08 1i2aA1 VAL 79 HA -0.01 0.26 1.02 -0.75 4.13 4.65 1i2aA1 VAL 79 HB 0.00 -0.03 0.08 -0.04 2.12 2.13 1i2aA1 VAL 79 HG13 0.00 -0.05 -0.19 -0.04 0.97 0.69 1i2aA1 VAL 79 HG23 0.00 0.08 -0.21 -0.04 0.95 0.79 1i2aA1 ILE 80 H 0.01 0.75 0.30 -0.55 8.25 8.76 1i2aA1 ILE 80 HA 0.01 0.12 0.86 -0.75 4.18 4.41 1i2aA1 ILE 80 HB 0.04 -0.02 0.10 -0.04 1.89 1.96 1i2aA1 ILE 80 HG12 0.03 0.04 -0.15 -0.04 1.49 1.37 1i2aA1 ILE 80 HG13 0.00 -0.03 -0.44 -0.04 1.21 0.71 1i2aA1 ILE 80 HG23 0.02 0.01 -0.19 -0.04 0.93 0.73 1i2aA1 ILE 80 HD13 0.13 0.02 -0.18 -0.04 0.88 0.80 1i2aA1 ARG 81 H 0.00 0.16 0.09 -0.55 8.46 8.16 1i2aA1 ARG 81 HA 0.00 0.41 0.71 -0.75 4.34 4.70 1i2aA1 ARG 81 HB2 -0.01 -0.04 0.09 -0.04 1.90 1.90 1i2aA1 ARG 81 HB3 -0.00 -0.10 0.17 -0.04 1.80 1.83 1i2aA1 ARG 81 HG2 0.00 0.05 0.05 -0.04 1.67 1.73 1i2aA1 ARG 81 HG3 0.00 0.06 -0.01 -0.04 1.67 1.68 1i2aA1 ARG 81 HD2 -0.00 0.01 0.02 -0.04 3.22 3.21 1i2aA1 ARG 81 HD3 -0.00 -0.05 0.04 -0.04 3.22 3.17 1i2aA1 LYS 82 H -0.00 0.19 0.13 -0.55 8.42 8.17 1i2aA1 LYS 82 HA -0.01 0.12 0.34 -0.75 4.32 4.01 1i2aA1 LYS 82 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.88 1i2aA1 LYS 82 HB3 -0.01 -0.03 0.11 -0.04 1.79 1.82 1i2aA1 LYS 82 HG2 -0.02 0.03 -0.21 -0.04 1.46 1.22 1i2aA1 LYS 82 HG3 -0.01 0.02 0.02 -0.04 1.46 1.46 1i2aA1 LYS 82 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.60 1i2aA1 LYS 82 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.62 1i2aA1 LYS 82 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1i2aA1 LYS 82 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1i2aA1 GLU 83 H -0.02 0.08 -0.16 -0.55 8.60 7.95 1i2aA1 GLU 83 HA -0.05 0.10 0.39 -0.75 4.29 3.98 1i2aA1 GLU 83 HB2 -0.02 0.03 -0.04 -0.04 2.09 2.02 1i2aA1 GLU 83 HB3 -0.03 0.07 0.07 -0.04 1.99 2.06 1i2aA1 GLU 83 HG2 -0.02 0.08 0.02 -0.04 2.34 2.39 1i2aA1 GLU 83 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 1i2aA1 GLU 84 H -0.02 0.31 -0.47 -0.55 8.60 7.88 1i2aA1 GLU 84 HA -0.03 0.09 0.52 -0.75 4.29 4.12 1i2aA1 GLU 84 HB2 -0.01 0.16 0.01 -0.04 2.09 2.21 1i2aA1 GLU 84 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 1i2aA1 GLU 84 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.34 1i2aA1 GLU 84 HG3 -0.01 -0.15 0.01 -0.04 2.34 2.15 1i2aA1 ILE 85 H -0.05 0.40 -0.33 -0.55 8.25 7.72 1i2aA1 ILE 85 HA -0.03 0.07 0.29 -0.75 4.18 3.76 1i2aA1 ILE 85 HB -0.08 0.08 0.10 -0.04 1.89 1.95 1i2aA1 ILE 85 HG12 -0.00 0.01 -0.07 -0.04 1.49 1.38 1i2aA1 ILE 85 HG13 -0.02 0.08 0.01 -0.04 1.21 1.24 1i2aA1 ILE 85 HG23 0.01 -0.01 -0.24 -0.04 0.93 0.64 1i2aA1 ILE 85 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 1i2aA1 GLU 86 H -0.21 0.20 -0.15 -0.55 8.60 7.90 1i2aA1 GLU 86 HA -0.53 0.13 0.47 -0.75 4.29 3.61 1i2aA1 GLU 86 HB2 -0.26 0.04 0.06 -0.04 2.09 1.89 1i2aA1 GLU 86 HB3 -0.34 0.04 -0.01 -0.04 1.99 1.64 1i2aA1 GLU 86 HG2 -2.04 0.04 -0.01 -0.04 2.34 0.29 1i2aA1 GLU 86 HG3 -0.54 -0.04 0.01 -0.04 2.34 1.73 1i2aA1 GLU 87 H -0.09 0.16 -0.32 -0.55 8.60 7.81 1i2aA1 GLU 87 HA -0.04 0.05 0.38 -0.75 4.29 3.93 1i2aA1 GLU 87 HB2 -0.03 0.10 0.11 -0.04 2.09 2.23 1i2aA1 GLU 87 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.95 1i2aA1 GLU 87 HG2 -0.04 -0.02 0.03 -0.04 2.34 2.27 1i2aA1 GLU 87 HG3 -0.05 0.24 0.17 -0.04 2.34 2.66 1i2aA1 LEU 88 H -0.03 0.61 -0.22 -0.55 8.37 8.18 1i2aA1 LEU 88 HA 0.00 0.01 0.43 -0.75 4.35 4.04 1i2aA1 LEU 88 HB2 -0.00 0.14 0.07 -0.04 1.64 1.80 1i2aA1 LEU 88 HB3 0.01 -0.02 -0.07 -0.04 1.64 1.52 1i2aA1 LEU 88 HG 0.00 0.05 -0.01 -0.04 1.64 1.64 1i2aA1 LEU 88 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.78 1i2aA1 LEU 88 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1i2aA1 GLY 89 H -0.00 0.28 -0.31 -0.55 8.43 7.85 1i2aA1 GLY 89 HA2 0.07 0.16 0.43 -0.51 4.01 4.16 1i2aA1 GLY 89 HA3 0.16 0.00 0.33 -0.51 4.01 3.99 1i2aA1 LYS 90 H 0.01 0.33 -0.42 -0.55 8.42 7.78 1i2aA1 LYS 90 HA 0.04 0.09 0.62 -0.75 4.32 4.31 1i2aA1 LYS 90 HB2 0.00 0.12 0.11 -0.04 1.87 2.05 1i2aA1 LYS 90 HB3 0.01 -0.07 0.08 -0.04 1.79 1.76 1i2aA1 LYS 90 HG2 0.04 -0.02 0.01 -0.04 1.46 1.45 1i2aA1 LYS 90 HG3 0.01 0.12 0.00 -0.04 1.46 1.56 1i2aA1 LYS 90 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1i2aA1 LYS 90 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1i2aA1 LYS 90 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1i2aA1 LYS 90 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1i2aA1 ASN 91 H 0.01 0.32 -0.41 -0.55 8.53 7.91 1i2aA1 ASN 91 HA 0.01 0.13 0.91 -0.75 4.76 5.06 1i2aA1 ASN 91 HB2 0.01 0.11 0.05 -0.04 2.88 3.01 1i2aA1 ASN 91 HB3 0.01 -0.03 0.26 -0.04 2.79 3.00 1i2aA1 ASN 91 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 1i2aA1 ASN 91 HD22 0.01 0.05 0.01 -0.04 7.74 7.77 1i2aA1 LYS 92 H 0.01 0.30 -0.19 -0.55 8.42 7.99 1i2aA1 LYS 92 HA 0.01 0.15 0.38 -0.75 4.32 4.10 1i2aA1 LYS 92 HB2 0.01 -0.04 0.03 -0.04 1.87 1.82 1i2aA1 LYS 92 HB3 0.01 0.02 0.02 -0.04 1.79 1.79 1i2aA1 LYS 92 HG2 0.02 0.09 -0.01 -0.04 1.46 1.52 1i2aA1 LYS 92 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 1i2aA1 LYS 92 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.58 1i2aA1 LYS 92 HD3 0.02 0.08 0.04 -0.04 1.68 1.78 1i2aA1 LYS 92 HE2 0.00 -0.06 0.01 -0.04 2.99 2.90 1i2aA1 LYS 92 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1i2aA1 ARG 93 H 0.01 0.10 -0.24 -0.55 8.46 7.78 1i2aA1 ARG 93 HA 0.01 0.11 0.41 -0.75 4.34 4.13 1i2aA1 ARG 93 HB2 0.01 0.04 0.08 -0.04 1.90 1.98 1i2aA1 ARG 93 HB3 0.01 -0.05 0.07 -0.04 1.80 1.79 1i2aA1 ARG 93 HG2 0.01 0.01 -0.33 -0.04 1.67 1.33 1i2aA1 ARG 93 HG3 0.01 0.03 0.00 -0.04 1.67 1.67 1i2aA1 ARG 93 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1i2aA1 ARG 93 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1i2aA1 LYS 94 H 0.02 0.14 -0.18 -0.55 8.42 7.84 1i2aA1 LYS 94 HA 0.03 0.07 0.46 -0.75 4.32 4.11 1i2aA1 LYS 94 HB2 0.02 -0.05 0.10 -0.04 1.87 1.90 1i2aA1 LYS 94 HB3 0.02 0.16 0.13 -0.04 1.79 2.06 1i2aA1 LYS 94 HG2 0.03 -0.00 -0.13 -0.04 1.46 1.32 1i2aA1 LYS 94 HG3 0.03 -0.00 0.03 -0.04 1.46 1.48 1i2aA1 LYS 94 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 1i2aA1 LYS 94 HD3 0.02 0.01 -0.03 -0.04 1.68 1.63 1i2aA1 LYS 94 HE2 0.03 0.00 -0.05 -0.04 2.99 2.93 1i2aA1 LYS 94 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1i2aA1 LEU 95 H 0.02 0.58 -0.05 -0.55 8.37 8.37 1i2aA1 LEU 95 HA 0.04 -0.01 0.38 -0.75 4.35 4.00 1i2aA1 LEU 95 HB2 0.01 0.11 0.05 -0.04 1.64 1.77 1i2aA1 LEU 95 HB3 0.01 0.05 0.12 -0.04 1.64 1.78 1i2aA1 LEU 95 HG -0.02 0.01 -0.21 -0.04 1.64 1.38 1i2aA1 LEU 95 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.81 1i2aA1 LEU 95 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.78 1i2aA1 ARG 96 H 0.02 0.62 -0.22 -0.55 8.46 8.32 1i2aA1 ARG 96 HA 0.02 0.06 0.44 -0.75 4.34 4.11 1i2aA1 ARG 96 HB2 0.02 0.12 0.19 -0.04 1.90 2.19 1i2aA1 ARG 96 HB3 0.02 -0.03 -0.03 -0.04 1.80 1.72 1i2aA1 ARG 96 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 1i2aA1 ARG 96 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 1i2aA1 ARG 96 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1i2aA1 ARG 96 HD3 0.00 0.00 -0.02 -0.04 3.22 3.17 1i2aA1 LYS 97 H 0.04 0.35 -0.27 -0.55 8.42 7.99 1i2aA1 LYS 97 HA 0.03 0.02 0.39 -0.75 4.32 4.02 1i2aA1 LYS 97 HB2 0.03 0.07 0.17 -0.04 1.87 2.09 1i2aA1 LYS 97 HB3 0.04 0.14 0.18 -0.04 1.79 2.11 1i2aA1 LYS 97 HG2 0.03 0.00 -0.10 -0.04 1.46 1.36 1i2aA1 LYS 97 HG3 0.02 -0.01 0.04 -0.04 1.46 1.46 1i2aA1 LYS 97 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1i2aA1 LYS 97 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1i2aA1 LYS 97 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 1i2aA1 LYS 97 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1i2aA1 ILE 98 H 0.09 0.52 -0.17 -0.55 8.25 8.14 1i2aA1 ILE 98 HA 0.23 0.01 0.37 -0.75 4.18 4.03 1i2aA1 ILE 98 HB 0.13 0.09 0.08 -0.04 1.89 2.15 1i2aA1 ILE 98 HG12 0.13 -0.04 -0.04 -0.04 1.49 1.49 1i2aA1 ILE 98 HG13 0.09 0.16 0.01 -0.04 1.21 1.43 1i2aA1 ILE 98 HG23 0.21 -0.02 -0.21 -0.04 0.93 0.88 1i2aA1 ILE 98 HD13 0.06 -0.04 -0.11 -0.04 0.88 0.75 1i2aA1 ALA 99 H 0.13 0.46 -0.26 -0.55 8.40 8.18 1i2aA1 ALA 99 HA 0.37 0.02 0.34 -0.75 4.34 4.32 1i2aA1 ALA 99 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 1i2aA1 LYS 100 H 0.08 0.56 -0.13 -0.55 8.42 8.38 1i2aA1 LYS 100 HA 0.04 0.07 0.43 -0.75 4.32 4.10 1i2aA1 LYS 100 HB2 0.03 -0.00 0.10 -0.04 1.87 1.95 1i2aA1 LYS 100 HB3 0.03 0.04 0.10 -0.04 1.79 1.92 1i2aA1 LYS 100 HG2 -0.01 -0.01 -0.11 -0.04 1.46 1.30 1i2aA1 LYS 100 HG3 0.00 -0.00 0.06 -0.04 1.46 1.47 1i2aA1 LYS 100 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1i2aA1 LYS 100 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1i2aA1 LYS 100 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1i2aA1 LYS 100 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 1i2aA1 ALA 101 H 0.08 0.33 -0.34 -0.55 8.40 7.93 1i2aA1 ALA 101 HA -0.09 0.03 0.49 -0.75 4.34 4.01 1i2aA1 ALA 101 HB3 -0.09 -0.04 0.09 -0.04 1.41 1.33 1i2aA1 HIS 102 H 0.12 0.45 -0.51 -0.55 8.41 7.93 1i2aA1 HIS 102 HA -0.11 0.05 0.94 -0.75 4.63 4.75 1i2aA1 HIS 102 HB2 -0.38 0.06 -0.09 -0.04 3.26 2.81 1i2aA1 HIS 102 HB3 -0.43 0.01 -0.12 -0.04 3.20 2.61 1i2aA1 HIS 102 HD2 -0.18 -0.04 -0.54 -0.04 6.97 6.17 1i2aA1 HIS 102 HE1 -0.01 -0.10 -0.09 -0.04 7.75 7.51 1i2aA1 ASP 103 H -0.09 0.37 0.33 -0.55 8.40 8.47 1i2aA1 ASP 103 HA -0.22 0.19 0.73 -0.75 4.63 4.57 1i2aA1 ASP 103 HB2 -0.33 -0.00 0.14 -0.04 2.71 2.48 1i2aA1 ASP 103 HB3 -0.75 0.01 0.10 -0.04 2.70 2.02 1i2aA1 PHE 104 H -0.03 0.40 0.25 -0.55 8.34 8.40 1i2aA1 PHE 104 HA 0.13 0.27 0.82 -0.75 4.62 5.08 1i2aA1 PHE 104 HB2 -0.01 -0.10 -0.08 -0.04 3.15 2.92 1i2aA1 PHE 104 HB3 0.04 -0.01 0.00 -0.04 3.06 3.05 1i2aA1 PHE 104 HD2 0.02 -0.02 -0.11 -0.04 7.28 7.14 1i2aA1 PHE 104 HE2 0.02 0.04 -0.04 -0.04 7.38 7.36 1i2aA1 PHE 104 HZ 0.02 0.06 -0.29 -0.04 7.32 7.06 1i2aA1 PHE 105 H 0.39 0.31 0.11 -0.55 8.34 8.60 1i2aA1 PHE 105 HA 0.04 0.23 1.02 -0.75 4.62 5.16 1i2aA1 PHE 105 HB2 0.04 0.13 -0.14 -0.04 3.15 3.13 1i2aA1 PHE 105 HB3 0.01 -0.10 -0.10 -0.04 3.06 2.83 1i2aA1 PHE 105 HD2 -0.01 -0.04 -0.26 -0.04 7.28 6.93 1i2aA1 PHE 105 HE2 -0.05 0.06 -0.17 -0.04 7.38 7.17 1i2aA1 PHE 105 HZ -0.02 0.07 -0.36 -0.04 7.32 6.98 1i2aA1 ILE 106 H 0.10 0.71 0.42 -0.55 8.25 8.92 1i2aA1 ILE 106 HA 0.07 0.23 0.92 -0.75 4.18 4.64 1i2aA1 ILE 106 HB 0.03 -0.04 0.05 -0.04 1.89 1.89 1i2aA1 ILE 106 HG12 0.01 0.06 -0.07 -0.04 1.49 1.45 1i2aA1 ILE 106 HG13 0.04 0.01 -0.37 -0.04 1.21 0.85 1i2aA1 ILE 106 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.76 1i2aA1 ILE 106 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.64 1i2aA1 ALA 107 H 0.05 0.64 0.14 -0.55 8.40 8.68 1i2aA1 ALA 107 HA 0.04 0.23 0.89 -0.75 4.34 4.75 1i2aA1 ALA 107 HB3 0.05 0.01 -0.18 -0.04 1.41 1.24 1i2aA1 GLN 108 H 0.02 0.53 0.31 -0.55 8.47 8.79 1i2aA1 GLN 108 HA 0.01 0.18 0.50 -0.75 4.36 4.30 1i2aA1 GLN 108 HB2 0.01 0.01 0.29 -0.04 2.15 2.42 1i2aA1 GLN 108 HB3 0.01 -0.04 0.19 -0.04 2.02 2.14 1i2aA1 GLN 108 HG2 0.01 -0.15 -0.03 -0.04 2.40 2.19 1i2aA1 GLN 108 HG3 0.01 0.04 0.14 -0.04 2.39 2.53 1i2aA1 GLN 108 HE21 0.00 0.01 0.00 -0.04 6.97 6.95 1i2aA1 GLN 108 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 1i2aA1 ALA 109 H 0.01 0.59 0.32 -0.55 8.40 8.77 1i2aA1 ALA 109 HA 0.01 0.13 0.35 -0.75 4.34 4.09 1i2aA1 ALA 109 HB3 0.01 -0.00 -0.00 -0.04 1.41 1.37 1i2aA1 ASP 110 H 0.01 0.04 -0.10 -0.55 8.40 7.79 1i2aA1 ASP 110 HA 0.01 0.15 0.40 -0.75 4.63 4.43 1i2aA1 ASP 110 HB2 0.01 0.06 0.15 -0.04 2.71 2.89 1i2aA1 ASP 110 HB3 0.01 -0.01 0.12 -0.04 2.70 2.77 1i2aA1 LEU 111 H 0.01 0.52 -0.62 -0.55 8.37 7.73 1i2aA1 LEU 111 HA 0.02 0.16 0.91 -0.75 4.35 4.69 1i2aA1 LEU 111 HB2 0.02 0.23 0.01 -0.04 1.64 1.85 1i2aA1 LEU 111 HB3 0.02 -0.06 0.07 -0.04 1.64 1.63 1i2aA1 LEU 111 HG 0.01 -0.09 -0.11 -0.04 1.64 1.41 1i2aA1 LEU 111 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 1i2aA1 LEU 111 HD23 0.01 0.03 -0.07 -0.04 0.89 0.81 1i2aA1 MET 112 H 0.01 0.49 -0.06 -0.55 8.47 8.37 1i2aA1 MET 112 HA 0.01 0.01 0.31 -0.75 4.52 4.10 1i2aA1 MET 112 HB2 0.01 0.11 0.13 -0.04 2.15 2.35 1i2aA1 MET 112 HB3 0.01 0.00 -0.02 -0.04 2.03 1.98 1i2aA1 MET 112 HG2 0.01 0.00 0.02 -0.04 2.63 2.62 1i2aA1 MET 112 HG3 0.01 0.02 0.02 -0.04 2.56 2.56 1i2aA1 MET 112 HE3 0.01 0.03 -0.04 -0.04 2.10 2.05 1i2aA1 PRO 113 HA 0.00 0.11 0.47 -0.51 4.44 4.51 1i2aA1 PRO 113 HB2 0.02 -0.00 0.03 -0.04 2.28 2.28 1i2aA1 PRO 113 HB3 0.01 0.06 0.04 -0.04 2.02 2.08 1i2aA1 PRO 113 HG2 0.01 0.06 0.01 -0.04 2.03 2.07 1i2aA1 PRO 113 HG3 0.00 0.06 -0.01 -0.04 2.03 2.05 1i2aA1 PRO 113 HD2 0.01 0.15 -0.27 -0.04 3.68 3.53 1i2aA1 PRO 113 HD3 0.01 0.16 0.02 -0.04 3.65 3.80 1i2aA1 LEU 114 H 0.04 0.19 -0.20 -0.55 8.37 7.85 1i2aA1 LEU 114 HA 0.12 0.06 0.37 -0.75 4.35 4.15 1i2aA1 LEU 114 HB2 0.06 -0.00 0.11 -0.04 1.64 1.76 1i2aA1 LEU 114 HB3 0.05 0.10 0.12 -0.04 1.64 1.87 1i2aA1 LEU 114 HG 0.09 -0.03 -0.14 -0.04 1.64 1.52 1i2aA1 LEU 114 HD13 0.17 0.00 0.01 -0.04 0.93 1.08 1i2aA1 LEU 114 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 1i2aA1 ILE 115 H 0.04 0.61 -0.11 -0.55 8.25 8.24 1i2aA1 ILE 115 HA 0.05 -0.01 0.40 -0.75 4.18 3.86 1i2aA1 ILE 115 HB 0.01 0.09 0.06 -0.04 1.89 2.01 1i2aA1 ILE 115 HG12 0.01 -0.04 -0.05 -0.04 1.49 1.36 1i2aA1 ILE 115 HG13 0.02 0.11 -0.02 -0.04 1.21 1.29 1i2aA1 ILE 115 HG23 -0.03 0.00 -0.17 -0.04 0.93 0.69 1i2aA1 ILE 115 HD13 0.02 -0.01 -0.20 -0.04 0.88 0.64 1i2aA1 GLY 116 H 0.01 0.68 -0.11 -0.55 8.43 8.46 1i2aA1 GLY 116 HA2 -0.02 -0.04 0.43 -0.51 4.01 3.86 1i2aA1 GLY 116 HA3 -0.02 0.11 0.32 -0.51 4.01 3.92 1i2aA1 ARG 117 H -0.00 0.47 -0.25 -0.55 8.46 8.13 1i2aA1 ARG 117 HA -0.13 0.04 0.41 -0.75 4.34 3.92 1i2aA1 ARG 117 HB2 -0.07 0.09 0.12 -0.04 1.90 2.00 1i2aA1 ARG 117 HB3 -0.10 0.04 0.12 -0.04 1.80 1.82 1i2aA1 ARG 117 HG2 -0.57 0.00 -0.06 -0.04 1.67 1.00 1i2aA1 ARG 117 HG3 -0.20 -0.01 0.05 -0.04 1.67 1.47 1i2aA1 ARG 117 HD2 -0.11 -0.03 -0.03 -0.04 3.22 3.00 1i2aA1 ARG 117 HD3 -0.14 -0.02 -0.02 -0.04 3.22 3.00 1i2aA1 TYR 118 H 0.13 0.39 -0.09 -0.55 8.29 8.17 1i2aA1 TYR 118 HA -0.02 0.26 1.06 -0.75 4.56 5.11 1i2aA1 TYR 118 HB2 -0.02 0.01 -0.01 -0.04 3.06 3.00 1i2aA1 TYR 118 HB3 -0.02 -0.00 0.01 -0.04 2.98 2.93 1i2aA1 TYR 118 HD2 -0.01 0.10 0.02 -0.04 7.15 7.22 1i2aA1 TYR 118 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 1i2aA1 MET 119 H 0.05 0.63 0.17 -0.55 8.47 8.79 1i2aA1 MET 119 HA 0.01 0.22 0.92 -0.75 4.52 4.92 1i2aA1 MET 119 HB2 -0.03 0.08 0.07 -0.04 2.15 2.23 1i2aA1 MET 119 HB3 -0.09 -0.03 0.01 -0.04 2.03 1.89 1i2aA1 MET 119 HG2 -0.01 0.03 -0.11 -0.04 2.63 2.50 1i2aA1 MET 119 HG3 0.04 -0.03 -0.21 -0.04 2.56 2.33 1i2aA1 MET 119 HE3 -0.06 0.01 -0.10 -0.04 2.10 1.91 1i2aA1 GLY 120 H -0.02 0.37 0.09 -0.55 8.43 8.32 1i2aA1 GLY 120 HA2 -0.06 -0.06 0.34 -0.51 4.01 3.73 1i2aA1 GLY 120 HA3 -0.04 0.21 0.39 -0.51 4.01 4.06 1i2aA1 VAL 121 H -0.03 0.19 -0.41 -0.55 8.24 7.43 1i2aA1 VAL 121 HA -0.03 0.06 0.33 -0.75 4.13 3.73 1i2aA1 VAL 121 HB -0.03 0.03 0.02 -0.04 2.12 2.09 1i2aA1 VAL 121 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.74 1i2aA1 VAL 121 HG23 -0.02 -0.00 0.02 -0.04 0.95 0.91 1i2aA1 ILE 122 H -0.04 0.33 -0.48 -0.55 8.25 7.51 1i2aA1 ILE 122 HA -0.02 0.17 0.78 -0.75 4.18 4.36 1i2aA1 ILE 122 HB -0.05 0.07 0.05 -0.04 1.89 1.92 1i2aA1 ILE 122 HG12 -0.01 -0.05 -0.14 -0.04 1.49 1.25 1i2aA1 ILE 122 HG13 -0.01 -0.03 -0.05 -0.04 1.21 1.08 1i2aA1 ILE 122 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.63 1i2aA1 ILE 122 HD13 -0.01 0.03 -0.13 -0.04 0.88 0.72 1i2aA1 LEU 123 H -0.09 0.42 0.07 -0.55 8.37 8.23 1i2aA1 LEU 123 HA -0.11 0.15 0.33 -0.75 4.35 3.97 1i2aA1 LEU 123 HB2 -0.15 -0.09 -0.14 -0.04 1.64 1.22 1i2aA1 LEU 123 HB3 -0.23 0.07 -0.58 -0.04 1.64 0.86 1i2aA1 LEU 123 HG -0.22 0.05 -0.07 -0.04 1.64 1.37 1i2aA1 LEU 123 HD13 -0.43 0.00 -0.16 -0.04 0.93 0.30 1i2aA1 LEU 123 HD23 -0.57 0.04 -0.15 -0.04 0.89 0.18 1i2aA1 GLY 124 H -0.05 0.50 -0.01 -0.55 8.43 8.32 1i2aA1 GLY 124 HA2 -0.03 -0.06 0.33 -0.51 4.01 3.74 1i2aA1 GLY 124 HA3 -0.03 0.11 0.30 -0.51 4.01 3.88 1i2aA1 PRO 125 HA -0.01 0.03 0.40 -0.51 4.44 4.35 1i2aA1 PRO 125 HB2 -0.01 0.10 -0.05 -0.04 2.28 2.27 1i2aA1 PRO 125 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.01 1i2aA1 PRO 125 HG2 -0.02 0.18 0.05 -0.04 2.03 2.20 1i2aA1 PRO 125 HG3 -0.01 -0.06 0.02 -0.04 2.03 1.93 1i2aA1 PRO 125 HD2 -0.03 0.19 -0.51 -0.04 3.68 3.29 1i2aA1 PRO 125 HD3 -0.03 0.12 0.01 -0.04 3.65 3.71 1i2aA1 ARG 126 H -0.02 0.23 -0.74 -0.55 8.46 7.38 1i2aA1 ARG 126 HA -0.00 0.13 0.74 -0.75 4.34 4.46 1i2aA1 ARG 126 HB2 -0.01 0.04 0.06 -0.04 1.90 1.95 1i2aA1 ARG 126 HB3 0.01 0.02 0.11 -0.04 1.80 1.89 1i2aA1 ARG 126 HG2 0.00 -0.04 -0.06 -0.04 1.67 1.53 1i2aA1 ARG 126 HG3 -0.01 0.01 -0.11 -0.04 1.67 1.52 1i2aA1 ARG 126 HD2 -0.01 0.07 -0.06 -0.04 3.22 3.18 1i2aA1 ARG 126 HD3 0.02 0.02 -0.07 -0.04 3.22 3.14 1i2aA1 GLY 127 H -0.01 0.48 -0.24 -0.55 8.43 8.12 1i2aA1 GLY 127 HA2 0.01 -0.04 0.34 -0.51 4.01 3.81 1i2aA1 GLY 127 HA3 0.01 0.04 0.43 -0.51 4.01 3.98 1i2aA1 LYS 128 H -0.01 0.53 -0.24 -0.55 8.42 8.15 1i2aA1 LYS 128 HA 0.10 0.29 0.91 -0.75 4.32 4.87 1i2aA1 LYS 128 HB2 -0.03 -0.07 -0.02 -0.04 1.87 1.71 1i2aA1 LYS 128 HB3 0.13 -0.11 0.02 -0.04 1.79 1.80 1i2aA1 LYS 128 HG2 0.10 0.11 -0.12 -0.04 1.46 1.51 1i2aA1 LYS 128 HG3 0.04 0.19 -0.34 -0.04 1.46 1.30 1i2aA1 LYS 128 HD2 0.09 -0.16 -0.05 -0.04 1.69 1.53 1i2aA1 LYS 128 HD3 0.30 0.03 0.00 -0.04 1.68 1.97 1i2aA1 LYS 128 HE2 -0.02 -0.02 0.16 -0.04 2.99 3.07 1i2aA1 LYS 128 HE3 0.00 -0.06 0.04 -0.04 2.99 2.93 1i2aA1 MET 129 H -0.00 0.09 -0.31 -0.55 8.47 7.70 1i2aA1 MET 129 HA -0.09 -0.03 0.31 -0.75 4.52 3.95 1i2aA1 MET 129 HB2 -0.00 0.03 -0.03 -0.04 2.15 2.11 1i2aA1 MET 129 HB3 -0.01 0.06 -0.08 -0.04 2.03 1.96 1i2aA1 MET 129 HG2 -0.04 -0.03 -0.16 -0.04 2.63 2.35 1i2aA1 MET 129 HG3 -0.02 0.00 -0.03 -0.04 2.56 2.47 1i2aA1 MET 129 HE3 -0.02 -0.00 -0.05 -0.04 2.10 1.98 1i2aA1 PRO 130 HA 0.16 0.28 0.31 -0.51 4.44 4.68 1i2aA1 PRO 130 HB2 0.05 -0.07 -0.34 -0.04 2.28 1.88 1i2aA1 PRO 130 HB3 0.13 -0.05 -0.55 -0.04 2.02 1.51 1i2aA1 PRO 130 HG2 0.00 -0.08 -0.12 -0.04 2.03 1.79 1i2aA1 PRO 130 HG3 -0.01 0.10 -0.11 -0.04 2.03 1.96 1i2aA1 PRO 130 HD2 -0.01 0.03 0.04 -0.04 3.68 3.69 1i2aA1 PRO 130 HD3 -0.10 0.09 0.11 -0.04 3.65 3.71 1i2aA1 LYS 131 H 0.10 0.58 0.30 -0.55 8.42 8.85 1i2aA1 LYS 131 HA 0.04 0.15 0.70 -0.75 4.32 4.45 1i2aA1 LYS 131 HB2 0.04 0.07 0.13 -0.04 1.87 2.08 1i2aA1 LYS 131 HB3 0.03 -0.09 0.21 -0.04 1.79 1.90 1i2aA1 LYS 131 HG2 0.01 0.11 -0.13 -0.04 1.46 1.41 1i2aA1 LYS 131 HG3 0.01 0.01 0.06 -0.04 1.46 1.50 1i2aA1 LYS 131 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.64 1i2aA1 LYS 131 HD3 -0.02 -0.08 -0.04 -0.04 1.68 1.49 1i2aA1 LYS 131 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 1i2aA1 LYS 131 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.84 1i2aA1 PRO 132 HA 0.02 0.30 0.63 -0.51 4.44 4.89 1i2aA1 PRO 132 HB2 0.01 -0.11 -0.00 -0.04 2.28 2.14 1i2aA1 PRO 132 HB3 0.01 0.02 0.03 -0.04 2.02 2.04 1i2aA1 PRO 132 HG2 0.01 -0.00 0.08 -0.04 2.03 2.07 1i2aA1 PRO 132 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1i2aA1 PRO 132 HD2 0.01 0.09 0.25 -0.04 3.68 3.99 1i2aA1 PRO 132 HD3 0.02 0.30 0.17 -0.04 3.65 4.09 1i2aA1 VAL 133 H 0.01 0.42 0.35 -0.55 8.24 8.47 1i2aA1 VAL 133 HA 0.00 0.21 0.74 -0.75 4.13 4.32 1i2aA1 VAL 133 HB -0.00 -0.02 0.02 -0.04 2.12 2.08 1i2aA1 VAL 133 HG13 0.00 0.04 -0.28 -0.04 0.97 0.69 1i2aA1 VAL 133 HG23 0.01 0.02 -0.20 -0.04 0.95 0.73 1i2aA1 PRO 134 HA 0.00 0.00 0.54 -0.51 4.44 4.48 1i2aA1 PRO 134 HB2 -0.00 -0.04 0.05 -0.04 2.28 2.25 1i2aA1 PRO 134 HB3 0.00 0.05 0.13 -0.04 2.02 2.16 1i2aA1 PRO 134 HG2 -0.00 0.11 0.08 -0.04 2.03 2.17 1i2aA1 PRO 134 HG3 -0.00 0.08 0.08 -0.04 2.03 2.16 1i2aA1 PRO 134 HD2 -0.00 0.11 0.20 -0.04 3.68 3.95 1i2aA1 PRO 134 HD3 -0.00 0.25 0.18 -0.04 3.65 4.04 1i2aA1 ALA 135 H 0.00 0.15 0.25 -0.55 8.40 8.26 1i2aA1 ALA 135 HA 0.00 0.09 0.47 -0.75 4.34 4.15 1i2aA1 ALA 135 HB3 0.00 -0.00 0.16 -0.04 1.41 1.53 1i2aA1 ASN 136 H 0.00 0.01 -0.42 -0.55 8.53 7.57 1i2aA1 ASN 136 HA 0.00 0.17 0.75 -0.75 4.76 4.93 1i2aA1 ASN 136 HB2 -0.00 0.05 0.12 -0.04 2.88 3.01 1i2aA1 ASN 136 HB3 -0.00 -0.03 0.00 -0.04 2.79 2.72 1i2aA1 ASN 136 HD21 -0.00 0.03 -0.04 -0.04 7.03 6.97 1i2aA1 ASN 136 HD22 -0.00 0.03 -0.01 -0.04 7.74 7.71 1i2aA1 ALA 137 H -0.00 0.44 -0.37 -0.55 8.40 7.92 1i2aA1 ALA 137 HA -0.00 0.05 0.38 -0.75 4.34 4.01 1i2aA1 ALA 137 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.36 1i2aA1 ASN 138 H -0.01 0.18 0.14 -0.55 8.53 8.30 1i2aA1 ASN 138 HA -0.00 0.11 0.70 -0.75 4.76 4.81 1i2aA1 ASN 138 HB2 -0.00 0.07 0.11 -0.04 2.88 3.01 1i2aA1 ASN 138 HB3 -0.01 0.01 0.23 -0.04 2.79 2.98 1i2aA1 ASN 138 HD21 -0.01 0.02 -0.00 -0.04 7.03 7.00 1i2aA1 ASN 138 HD22 -0.01 0.04 0.04 -0.04 7.74 7.76 1i2aA1 ILE 139 H -0.00 0.22 0.04 -0.55 8.25 7.96 1i2aA1 ILE 139 HA -0.01 0.18 0.63 -0.75 4.18 4.23 1i2aA1 ILE 139 HB -0.01 0.01 0.01 -0.04 1.89 1.86 1i2aA1 ILE 139 HG12 -0.00 -0.01 -0.02 -0.04 1.49 1.42 1i2aA1 ILE 139 HG13 -0.01 0.04 -0.34 -0.04 1.21 0.86 1i2aA1 ILE 139 HG23 -0.00 0.04 -0.20 -0.04 0.93 0.73 1i2aA1 ILE 139 HD13 -0.00 0.01 -0.18 -0.04 0.88 0.66 1i2aA1 LYS 140 H -0.01 0.07 -0.18 -0.55 8.42 7.75 1i2aA1 LYS 140 HA -0.01 0.10 0.31 -0.75 4.32 3.97 1i2aA1 LYS 140 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.88 1i2aA1 LYS 140 HB3 -0.01 0.03 0.04 -0.04 1.79 1.81 1i2aA1 LYS 140 HG2 -0.01 0.01 -0.22 -0.04 1.46 1.20 1i2aA1 LYS 140 HG3 -0.01 0.03 0.01 -0.04 1.46 1.44 1i2aA1 LYS 140 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 1i2aA1 LYS 140 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1i2aA1 LYS 140 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1i2aA1 LYS 140 HE3 -0.00 0.04 -0.03 -0.04 2.99 2.95 1i2aA1 PRO 141 HA -0.02 0.09 0.41 -0.51 4.44 4.41 1i2aA1 PRO 141 HB2 -0.02 0.03 0.02 -0.04 2.28 2.27 1i2aA1 PRO 141 HB3 -0.02 0.06 0.04 -0.04 2.02 2.06 1i2aA1 PRO 141 HG2 -0.01 0.06 0.03 -0.04 2.03 2.07 1i2aA1 PRO 141 HG3 -0.01 0.05 0.01 -0.04 2.03 2.04 1i2aA1 PRO 141 HD2 -0.01 0.25 -0.15 -0.04 3.68 3.72 1i2aA1 PRO 141 HD3 -0.01 0.02 0.01 -0.04 3.65 3.63 1i2aA1 LEU 142 H -0.03 0.14 -0.27 -0.55 8.37 7.66 1i2aA1 LEU 142 HA -0.05 0.06 0.38 -0.75 4.35 3.98 1i2aA1 LEU 142 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.61 1i2aA1 LEU 142 HB3 -0.03 0.05 0.08 -0.04 1.64 1.69 1i2aA1 LEU 142 HG -0.06 0.03 -0.31 -0.04 1.64 1.26 1i2aA1 LEU 142 HD13 -0.07 -0.00 0.00 -0.04 0.93 0.82 1i2aA1 LEU 142 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 1i2aA1 VAL 143 H -0.03 0.61 -0.15 -0.55 8.24 8.12 1i2aA1 VAL 143 HA -0.04 0.02 0.34 -0.75 4.13 3.70 1i2aA1 VAL 143 HB -0.01 0.06 0.09 -0.04 2.12 2.21 1i2aA1 VAL 143 HG13 -0.00 0.01 -0.16 -0.04 0.97 0.78 1i2aA1 VAL 143 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 1i2aA1 GLU 144 H -0.03 0.58 -0.14 -0.55 8.60 8.47 1i2aA1 GLU 144 HA -0.02 0.02 0.38 -0.75 4.29 3.92 1i2aA1 GLU 144 HB2 -0.03 0.11 0.17 -0.04 2.09 2.29 1i2aA1 GLU 144 HB3 -0.02 -0.03 -0.01 -0.04 1.99 1.89 1i2aA1 GLU 144 HG2 -0.01 0.23 0.05 -0.04 2.34 2.57 1i2aA1 GLU 144 HG3 -0.01 -0.10 -0.05 -0.04 2.34 2.13 1i2aA1 ARG 145 H -0.05 0.47 -0.16 -0.55 8.46 8.16 1i2aA1 ARG 145 HA -0.05 0.03 0.35 -0.75 4.34 3.91 1i2aA1 ARG 145 HB2 -0.08 0.09 0.12 -0.04 1.90 1.99 1i2aA1 ARG 145 HB3 -0.08 -0.05 -0.04 -0.04 1.80 1.59 1i2aA1 ARG 145 HG2 -0.05 -0.04 -0.01 -0.04 1.67 1.54 1i2aA1 ARG 145 HG3 -0.05 0.21 0.05 -0.04 1.67 1.85 1i2aA1 ARG 145 HD2 -0.05 -0.01 -0.04 -0.04 3.22 3.08 1i2aA1 ARG 145 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.05 1i2aA1 LEU 146 H -0.12 0.62 -0.09 -0.55 8.37 8.23 1i2aA1 LEU 146 HA -0.41 0.00 0.37 -0.75 4.35 3.56 1i2aA1 LEU 146 HB2 -0.14 0.05 0.07 -0.04 1.64 1.58 1i2aA1 LEU 146 HB3 -0.40 -0.02 -0.08 -0.04 1.64 1.10 1i2aA1 LEU 146 HG -0.22 0.11 0.02 -0.04 1.64 1.51 1i2aA1 LEU 146 HD13 -0.12 -0.03 -0.16 -0.04 0.93 0.58 1i2aA1 LEU 146 HD23 -0.79 -0.01 -0.06 -0.04 0.89 -0.01 1i2aA1 LYS 147 H -0.03 0.56 -0.26 -0.55 8.42 8.13 1i2aA1 LYS 147 HA 0.09 0.07 0.47 -0.75 4.32 4.19 1i2aA1 LYS 147 HB2 0.00 0.21 0.14 -0.04 1.87 2.19 1i2aA1 LYS 147 HB3 0.03 -0.14 0.09 -0.04 1.79 1.72 1i2aA1 LYS 147 HG2 0.03 0.06 0.08 -0.04 1.46 1.60 1i2aA1 LYS 147 HG3 0.02 0.06 0.05 -0.04 1.46 1.55 1i2aA1 LYS 147 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.58 1i2aA1 LYS 147 HD3 0.01 -0.07 0.01 -0.04 1.68 1.59 1i2aA1 LYS 147 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.85 1i2aA1 LYS 147 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.86 1i2aA1 LYS 148 H -0.01 0.43 -0.48 -0.55 8.42 7.80 1i2aA1 LYS 148 HA 0.05 -0.01 0.84 -0.75 4.32 4.45 1i2aA1 LYS 148 HB2 -0.02 0.09 0.07 -0.04 1.87 1.97 1i2aA1 LYS 148 HB3 0.00 -0.00 0.20 -0.04 1.79 1.95 1i2aA1 LYS 148 HG2 0.01 -0.10 -0.10 -0.04 1.46 1.23 1i2aA1 LYS 148 HG3 0.00 0.03 -0.15 -0.04 1.46 1.30 1i2aA1 LYS 148 HD2 -0.01 -0.06 -0.07 -0.04 1.69 1.51 1i2aA1 LYS 148 HD3 -0.03 0.01 -0.06 -0.04 1.68 1.56 1i2aA1 LYS 148 HE2 -0.04 0.26 -0.05 -0.04 2.99 3.12 1i2aA1 LYS 148 HE3 -0.01 -0.12 -0.19 -0.04 2.99 2.63 1i2aA1 THR 149 H 0.03 0.46 -0.21 -0.55 8.28 8.01 1i2aA1 THR 149 HA 0.02 0.22 0.96 -0.75 4.39 4.83 1i2aA1 THR 149 HB -0.41 0.10 0.15 -0.04 4.32 4.13 1i2aA1 THR 149 HG23 -0.03 -0.05 -0.20 -0.04 1.22 0.91 1i2aA1 VAL 150 H 0.08 0.55 0.44 -0.55 8.24 8.76 1i2aA1 VAL 150 HA 0.19 0.19 0.87 -0.75 4.13 4.62 1i2aA1 VAL 150 HB 0.10 -0.07 0.14 -0.04 2.12 2.24 1i2aA1 VAL 150 HG13 0.10 0.05 -0.12 -0.04 0.97 0.95 1i2aA1 VAL 150 HG23 0.07 0.04 -0.02 -0.04 0.95 0.99 1i2aA1 VAL 151 H 0.09 0.20 0.19 -0.55 8.24 8.17 1i2aA1 VAL 151 HA 0.05 0.25 1.18 -0.75 4.13 4.86 1i2aA1 VAL 151 HB 0.06 0.01 0.07 -0.04 2.12 2.22 1i2aA1 VAL 151 HG13 0.03 -0.00 -0.34 -0.04 0.97 0.62 1i2aA1 VAL 151 HG23 0.19 0.00 -0.17 -0.04 0.95 0.93 1i2aA1 ILE 152 H -0.04 0.70 0.27 -0.55 8.25 8.63 1i2aA1 ILE 152 HA -0.09 0.10 0.67 -0.75 4.18 4.10 1i2aA1 ILE 152 HB -0.20 -0.07 0.14 -0.04 1.89 1.72 1i2aA1 ILE 152 HG12 -0.23 -0.01 -0.09 -0.04 1.49 1.13 1i2aA1 ILE 152 HG13 -0.10 0.03 -0.07 -0.04 1.21 1.03 1i2aA1 ILE 152 HG23 -0.80 -0.01 -0.17 -0.04 0.93 -0.09 1i2aA1 ILE 152 HD13 -0.22 -0.01 -0.03 -0.04 0.88 0.58 1i2aA1 ASN 153 H -0.00 0.25 0.11 -0.55 8.53 8.34 1i2aA1 ASN 153 HA -0.03 0.42 1.01 -0.75 4.76 5.41 1i2aA1 ASN 153 HB2 0.00 0.01 -0.17 -0.04 2.88 2.69 1i2aA1 ASN 153 HB3 0.01 0.02 0.16 -0.04 2.79 2.93 1i2aA1 ASN 153 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 1i2aA1 ASN 153 HD22 0.01 0.03 0.01 -0.04 7.74 7.74 1i2aA1 THR 154 H -0.01 0.52 0.34 -0.55 8.28 8.57 1i2aA1 THR 154 HA -0.04 0.25 0.83 -0.75 4.39 4.67 1i2aA1 THR 154 HB 0.00 0.28 0.26 -0.04 4.32 4.82 1i2aA1 THR 154 HG23 0.18 -0.01 -0.07 -0.04 1.22 1.28 1i2aA1 ARG 155 H -0.02 0.04 -0.00 -0.55 8.46 7.93 1i2aA1 ARG 155 HA -0.02 0.03 0.35 -0.75 4.34 3.96 1i2aA1 ARG 155 HB2 -0.07 0.32 0.18 -0.04 1.90 2.29 1i2aA1 ARG 155 HB3 -0.03 -0.21 0.29 -0.04 1.80 1.81 1i2aA1 ARG 155 HG2 -0.01 -0.00 0.05 -0.04 1.67 1.66 1i2aA1 ARG 155 HG3 -0.03 0.03 -0.18 -0.04 1.67 1.45 1i2aA1 ARG 155 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.13 1i2aA1 ARG 155 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 1i2aA1 ASP 156 H -0.02 0.10 0.14 -0.55 8.40 8.07 1i2aA1 ASP 156 HA -0.00 0.27 0.64 -0.75 4.63 4.79 1i2aA1 ASP 156 HB2 0.00 0.04 0.13 -0.04 2.71 2.84 1i2aA1 ASP 156 HB3 -0.00 -0.02 0.01 -0.04 2.70 2.64 1i2aA1 LYS 157 H -0.07 0.59 -0.28 -0.55 8.42 8.11 1i2aA1 LYS 157 HA 0.01 0.14 0.92 -0.75 4.32 4.63 1i2aA1 LYS 157 HB2 -0.33 0.19 0.13 -0.04 1.87 1.82 1i2aA1 LYS 157 HB3 0.03 -0.03 0.03 -0.04 1.79 1.77 1i2aA1 LYS 157 HG2 0.04 0.01 -0.07 -0.04 1.46 1.40 1i2aA1 LYS 157 HG3 -0.03 -0.13 -0.16 -0.04 1.46 1.10 1i2aA1 LYS 157 HD2 -0.03 0.04 -0.01 -0.04 1.69 1.65 1i2aA1 LYS 157 HD3 0.23 -0.01 -0.02 -0.04 1.68 1.84 1i2aA1 LYS 157 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.98 1i2aA1 LYS 157 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 1i2aA1 PRO 158 HA 0.05 0.13 0.52 -0.51 4.44 4.63 1i2aA1 PRO 158 HB2 0.05 0.12 0.35 -0.04 2.28 2.77 1i2aA1 PRO 158 HB3 0.03 0.03 0.17 -0.04 2.02 2.21 1i2aA1 PRO 158 HG2 0.13 0.01 0.12 -0.04 2.03 2.26 1i2aA1 PRO 158 HG3 0.06 -0.01 0.15 -0.04 2.03 2.19 1i2aA1 PRO 158 HD2 0.11 0.09 0.21 -0.04 3.68 4.05 1i2aA1 PRO 158 HD3 0.05 0.12 0.20 -0.04 3.65 3.97 1i2aA1 TYR 159 H -0.06 0.73 0.01 -0.55 8.29 8.43 1i2aA1 TYR 159 HA -0.05 0.14 0.56 -0.75 4.56 4.45 1i2aA1 TYR 159 HB2 -0.11 0.05 0.17 -0.04 3.06 3.13 1i2aA1 TYR 159 HB3 -0.04 0.10 -0.11 -0.04 2.98 2.89 1i2aA1 TYR 159 HD2 -0.03 -0.01 -0.32 -0.04 7.15 6.75 1i2aA1 TYR 159 HE2 -0.00 -0.03 -0.12 -0.04 6.85 6.67 1i2aA1 PHE 160 H -0.17 0.53 0.37 -0.55 8.34 8.52 1i2aA1 PHE 160 HA -0.07 0.19 0.65 -0.75 4.62 4.64 1i2aA1 PHE 160 HB2 0.03 -0.02 0.00 -0.04 3.15 3.13 1i2aA1 PHE 160 HB3 -0.01 0.07 -0.25 -0.04 3.06 2.83 1i2aA1 PHE 160 HD2 0.10 0.03 -0.33 -0.04 7.28 7.04 1i2aA1 PHE 160 HE2 0.25 0.00 -0.16 -0.04 7.38 7.43 1i2aA1 PHE 160 HZ 0.26 -0.01 -0.15 -0.04 7.32 7.37 1i2aA1 GLN 161 H 0.26 0.35 0.23 -0.55 8.47 8.76 1i2aA1 GLN 161 HA 0.15 0.31 0.96 -0.75 4.36 5.03 1i2aA1 GLN 161 HB2 0.15 -0.03 -0.08 -0.04 2.15 2.15 1i2aA1 GLN 161 HB3 0.15 0.01 0.08 -0.04 2.02 2.22 1i2aA1 GLN 161 HG2 0.12 -0.02 -0.24 -0.04 2.40 2.22 1i2aA1 GLN 161 HG3 0.08 0.01 -0.19 -0.04 2.39 2.26 1i2aA1 GLN 161 HE21 0.04 0.02 -0.10 -0.04 6.97 6.89 1i2aA1 GLN 161 HE22 0.07 -0.02 -0.15 -0.04 7.69 7.55 1i2aA1 VAL 162 H 0.28 0.58 0.30 -0.55 8.24 8.85 1i2aA1 VAL 162 HA 0.16 0.16 0.88 -0.75 4.13 4.59 1i2aA1 VAL 162 HB 0.21 0.00 -0.20 -0.04 2.12 2.09 1i2aA1 VAL 162 HG13 0.37 0.01 -0.11 -0.04 0.97 1.20 1i2aA1 VAL 162 HG23 0.11 0.08 -0.07 -0.04 0.95 1.02 1i2aA1 LEU 163 H 0.12 0.16 0.20 -0.55 8.37 8.31 1i2aA1 LEU 163 HA 0.15 0.14 0.68 -0.75 4.35 4.57 1i2aA1 LEU 163 HB2 0.09 0.01 0.18 -0.04 1.64 1.88 1i2aA1 LEU 163 HB3 0.10 -0.01 0.22 -0.04 1.64 1.91 1i2aA1 LEU 163 HG 0.10 -0.05 -0.10 -0.04 1.64 1.56 1i2aA1 LEU 163 HD13 0.11 0.05 0.18 -0.04 0.93 1.23 1i2aA1 LEU 163 HD23 0.07 0.02 0.05 -0.04 0.89 0.99 1i2aA1 VAL 164 H 0.18 0.62 0.39 -0.55 8.24 8.89 1i2aA1 VAL 164 HA 0.10 0.24 0.92 -0.75 4.13 4.63 1i2aA1 VAL 164 HB 0.04 -0.05 0.10 -0.04 2.12 2.17 1i2aA1 VAL 164 HG13 0.10 0.02 -0.26 -0.04 0.97 0.79 1i2aA1 VAL 164 HG23 0.20 -0.01 -0.24 -0.04 0.95 0.86 1i2aA1 GLY 165 H 0.15 0.20 0.25 -0.55 8.43 8.49 1i2aA1 GLY 165 HA2 0.12 0.08 0.02 -0.51 4.01 3.71 1i2aA1 GLY 165 HA3 0.14 0.12 0.74 -0.51 4.01 4.51 1i2aA1 ASN 166 H 0.18 0.19 0.17 -0.55 8.53 8.52 1i2aA1 ASN 166 HA 0.12 0.06 0.91 -0.75 4.76 5.09 1i2aA1 ASN 166 HB2 0.04 0.20 0.15 -0.04 2.88 3.22 1i2aA1 ASN 166 HB3 0.08 0.13 -0.02 -0.04 2.79 2.95 1i2aA1 ASN 166 HD21 0.05 0.07 -0.10 -0.04 7.03 7.01 1i2aA1 ASN 166 HD22 0.06 0.10 -0.08 -0.04 7.74 7.78 1i2aA1 GLU 167 H -0.06 0.60 0.24 -0.55 8.60 8.84 1i2aA1 GLU 167 HA 0.30 0.13 0.37 -0.75 4.29 4.34 1i2aA1 GLU 167 HB2 -0.02 0.05 0.15 -0.04 2.09 2.23 1i2aA1 GLU 167 HB3 -0.23 0.01 0.10 -0.04 1.99 1.83 1i2aA1 GLU 167 HG2 -0.10 0.06 0.20 -0.04 2.34 2.46 1i2aA1 GLU 167 HG3 -0.05 0.02 -0.08 -0.04 2.34 2.19 1i2aA1 LYS 168 H 0.06 0.02 -0.43 -0.55 8.42 7.51 1i2aA1 LYS 168 HA 0.03 0.12 0.58 -0.75 4.32 4.30 1i2aA1 LYS 168 HB2 0.04 -0.00 -0.01 -0.04 1.87 1.86 1i2aA1 LYS 168 HB3 0.03 0.01 0.08 -0.04 1.79 1.87 1i2aA1 LYS 168 HG2 0.02 -0.08 -0.01 -0.04 1.46 1.34 1i2aA1 LYS 168 HG3 0.02 0.03 0.00 -0.04 1.46 1.47 1i2aA1 LYS 168 HD2 0.01 0.01 0.02 -0.04 1.69 1.70 1i2aA1 LYS 168 HD3 0.01 0.06 -0.08 -0.04 1.68 1.63 1i2aA1 LYS 168 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1i2aA1 LYS 168 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1i2aA1 MET 169 H 0.11 0.36 -0.15 -0.55 8.47 8.24 1i2aA1 MET 169 HA 0.02 0.11 0.70 -0.75 4.52 4.59 1i2aA1 MET 169 HB2 0.08 0.13 0.09 -0.04 2.15 2.41 1i2aA1 MET 169 HB3 -0.00 -0.09 0.11 -0.04 2.03 2.01 1i2aA1 MET 169 HG2 0.04 0.06 0.01 -0.04 2.63 2.71 1i2aA1 MET 169 HG3 0.06 -0.11 -0.05 -0.04 2.56 2.43 1i2aA1 MET 169 HE3 0.08 0.06 -0.14 -0.04 2.10 2.05 1i2aA1 THR 170 H -0.05 0.07 0.17 -0.55 8.28 7.91 1i2aA1 THR 170 HA -0.02 0.27 0.58 -0.75 4.39 4.47 1i2aA1 THR 170 HB -0.05 -0.05 0.16 -0.04 4.32 4.34 1i2aA1 THR 170 HG23 -0.04 0.06 0.06 -0.04 1.22 1.26 1i2aA1 ASP 171 H -0.05 0.22 0.16 -0.55 8.40 8.19 1i2aA1 ASP 171 HA -0.19 0.15 0.38 -0.75 4.63 4.21 1i2aA1 ASP 171 HB2 -0.05 -0.03 0.13 -0.04 2.71 2.71 1i2aA1 ASP 171 HB3 -0.08 0.03 0.03 -0.04 2.70 2.64 1i2aA1 GLU 172 H -0.08 0.09 -0.16 -0.55 8.60 7.90 1i2aA1 GLU 172 HA -0.07 0.09 0.38 -0.75 4.29 3.93 1i2aA1 GLU 172 HB2 -0.10 -0.03 0.04 -0.04 2.09 1.96 1i2aA1 GLU 172 HB3 -0.08 0.06 -0.03 -0.04 1.99 1.90 1i2aA1 GLU 172 HG2 -0.05 -0.05 0.05 -0.04 2.34 2.25 1i2aA1 GLU 172 HG3 -0.05 0.06 0.02 -0.04 2.34 2.33 1i2aA1 GLN 173 H -0.16 0.09 -0.32 -0.55 8.47 7.54 1i2aA1 GLN 173 HA -0.39 0.06 0.44 -0.75 4.36 3.73 1i2aA1 GLN 173 HB2 -0.15 0.12 0.12 -0.04 2.15 2.19 1i2aA1 GLN 173 HB3 -0.27 0.08 0.04 -0.04 2.02 1.84 1i2aA1 GLN 173 HG2 -0.77 0.05 0.02 -0.04 2.40 1.65 1i2aA1 GLN 173 HG3 -0.25 -0.14 0.07 -0.04 2.39 2.02 1i2aA1 GLN 173 HE21 -0.04 0.06 0.05 -0.04 6.97 7.00 1i2aA1 GLN 173 HE22 -0.21 0.00 0.02 -0.04 7.69 7.46 1i2aA1 ILE 174 H -0.15 0.42 -0.17 -0.55 8.25 7.80 1i2aA1 ILE 174 HA -0.09 0.22 0.41 -0.75 4.18 3.96 1i2aA1 ILE 174 HB -0.35 0.04 0.08 -0.04 1.89 1.62 1i2aA1 ILE 174 HG12 -0.21 0.22 -0.11 -0.04 1.49 1.34 1i2aA1 ILE 174 HG13 -0.87 -0.01 -0.19 -0.04 1.21 0.10 1i2aA1 ILE 174 HG23 -0.45 0.00 -0.18 -0.04 0.93 0.26 1i2aA1 ILE 174 HD13 0.02 0.02 -0.12 -0.04 0.88 0.76 1i2aA1 VAL 175 H -0.12 0.51 -0.21 -0.55 8.24 7.87 1i2aA1 VAL 175 HA -0.11 0.05 0.38 -0.75 4.13 3.69 1i2aA1 VAL 175 HB -0.07 0.07 0.11 -0.04 2.12 2.19 1i2aA1 VAL 175 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.76 1i2aA1 VAL 175 HG23 -0.08 0.03 -0.14 -0.04 0.95 0.72 1i2aA1 ASP 176 H -0.03 0.48 -0.18 -0.55 8.40 8.12 1i2aA1 ASP 176 HA 0.00 -0.01 0.41 -0.75 4.63 4.29 1i2aA1 ASP 176 HB2 0.19 0.11 0.22 -0.04 2.71 3.19 1i2aA1 ASP 176 HB3 0.15 -0.03 0.02 -0.04 2.70 2.80 1i2aA1 ASN 177 H 0.03 0.58 -0.19 -0.55 8.53 8.40 1i2aA1 ASN 177 HA 0.00 -0.04 0.49 -0.75 4.76 4.46 1i2aA1 ASN 177 HB2 0.00 0.16 0.29 -0.04 2.88 3.29 1i2aA1 ASN 177 HB3 0.02 -0.01 0.08 -0.04 2.79 2.83 1i2aA1 ASN 177 HD21 0.10 0.04 -0.15 -0.04 7.03 6.98 1i2aA1 ASN 177 HD22 0.07 0.60 0.06 -0.04 7.74 8.42 1i2aA1 ILE 178 H -0.11 0.64 -0.03 -0.55 8.25 8.20 1i2aA1 ILE 178 HA -0.32 0.02 0.39 -0.75 4.18 3.52 1i2aA1 ILE 178 HB -0.23 0.06 0.15 -0.04 1.89 1.82 1i2aA1 ILE 178 HG12 -0.33 -0.04 -0.01 -0.04 1.49 1.07 1i2aA1 ILE 178 HG13 -0.15 0.28 0.06 -0.04 1.21 1.36 1i2aA1 ILE 178 HG23 -0.99 -0.02 -0.13 -0.04 0.93 -0.25 1i2aA1 ILE 178 HD13 -0.06 -0.04 -0.13 -0.04 0.88 0.62 1i2aA1 GLU 179 H -0.10 0.60 -0.27 -0.55 8.60 8.29 1i2aA1 GLU 179 HA -0.08 -0.01 0.43 -0.75 4.29 3.88 1i2aA1 GLU 179 HB2 -0.03 0.19 0.17 -0.04 2.09 2.37 1i2aA1 GLU 179 HB3 -0.03 -0.08 0.03 -0.04 1.99 1.88 1i2aA1 GLU 179 HG2 -0.04 -0.05 0.00 -0.04 2.34 2.21 1i2aA1 GLU 179 HG3 -0.06 0.37 0.05 -0.04 2.34 2.66 1i2aA1 ALA 180 H -0.05 0.46 -0.20 -0.55 8.40 8.07 1i2aA1 ALA 180 HA -0.03 -0.02 0.46 -0.75 4.34 4.00 1i2aA1 ALA 180 HB3 -0.03 0.05 0.14 -0.04 1.41 1.53 1i2aA1 VAL 181 H -0.06 0.44 -0.20 -0.55 8.24 7.88 1i2aA1 VAL 181 HA -0.00 0.03 0.38 -0.75 4.13 3.78 1i2aA1 VAL 181 HB -0.09 0.15 0.16 -0.04 2.12 2.29 1i2aA1 VAL 181 HG13 0.32 -0.02 -0.19 -0.04 0.97 1.04 1i2aA1 VAL 181 HG23 0.05 0.03 -0.06 -0.04 0.95 0.94 1i2aA1 LEU 182 H -0.04 0.61 -0.10 -0.55 8.37 8.29 1i2aA1 LEU 182 HA 0.18 -0.00 0.38 -0.75 4.35 4.16 1i2aA1 LEU 182 HB2 -0.00 0.10 0.14 -0.04 1.64 1.84 1i2aA1 LEU 182 HB3 0.08 -0.08 0.01 -0.04 1.64 1.61 1i2aA1 LEU 182 HG -0.14 0.16 0.02 -0.04 1.64 1.64 1i2aA1 LEU 182 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 1i2aA1 LEU 182 HD23 0.38 -0.02 -0.04 -0.04 0.89 1.17 1i2aA1 ASN 183 H 0.00 0.53 -0.32 -0.55 8.53 8.19 1i2aA1 ASN 183 HA 0.02 -0.04 0.37 -0.75 4.76 4.36 1i2aA1 ASN 183 HB2 -0.00 0.04 0.13 -0.04 2.88 3.01 1i2aA1 ASN 183 HB3 -0.01 0.21 0.10 -0.04 2.79 3.05 1i2aA1 ASN 183 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.90 1i2aA1 ASN 183 HD22 -0.02 0.07 -0.07 -0.04 7.74 7.69 1i2aA1 VAL 184 H -0.00 0.43 -0.46 -0.55 8.24 7.66 1i2aA1 VAL 184 HA -0.04 0.03 0.41 -0.75 4.13 3.78 1i2aA1 VAL 184 HB -0.07 0.21 0.13 -0.04 2.12 2.36 1i2aA1 VAL 184 HG13 -0.11 -0.02 -0.16 -0.04 0.97 0.64 1i2aA1 VAL 184 HG23 -0.05 0.03 0.01 -0.04 0.95 0.91 1i2aA1 VAL 185 H 0.05 0.31 -0.10 -0.55 8.24 7.95 1i2aA1 VAL 185 HA -0.05 0.04 0.36 -0.75 4.13 3.74 1i2aA1 VAL 185 HB 0.21 0.11 0.05 -0.04 2.12 2.45 1i2aA1 VAL 185 HG13 0.39 -0.02 -0.25 -0.04 0.97 1.05 1i2aA1 VAL 185 HG23 0.32 0.02 -0.05 -0.04 0.95 1.20 1i2aA1 ALA 186 H 0.07 0.54 -0.24 -0.55 8.40 8.22 1i2aA1 ALA 186 HA 0.11 -0.20 0.37 -0.75 4.34 3.86 1i2aA1 ALA 186 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 1i2aA1 LYS 187 H -0.01 0.47 -0.24 -0.55 8.42 8.08 1i2aA1 LYS 187 HA 0.00 0.08 0.59 -0.75 4.32 4.24 1i2aA1 LYS 187 HB2 -0.04 0.09 0.10 -0.04 1.87 1.98 1i2aA1 LYS 187 HB3 -0.02 -0.07 0.06 -0.04 1.79 1.71 1i2aA1 LYS 187 HG2 -0.00 -0.06 -0.01 -0.04 1.46 1.34 1i2aA1 LYS 187 HG3 -0.00 0.18 0.07 -0.04 1.46 1.66 1i2aA1 LYS 187 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.59 1i2aA1 LYS 187 HD3 -0.01 -0.07 -0.01 -0.04 1.68 1.55 1i2aA1 LYS 187 HE2 -0.02 0.03 -0.08 -0.04 2.99 2.87 1i2aA1 LYS 187 HE3 -0.03 0.05 -0.01 -0.04 2.99 2.96 1i2aA1 LYS 188 H -0.13 0.33 -0.21 -0.55 8.42 7.85 1i2aA1 LYS 188 HA -0.15 0.06 0.59 -0.75 4.32 4.06 1i2aA1 LYS 188 HB2 -0.29 0.01 0.06 -0.04 1.87 1.61 1i2aA1 LYS 188 HB3 -0.72 -0.02 0.11 -0.04 1.79 1.12 1i2aA1 LYS 188 HG2 -0.68 -0.05 -0.28 -0.04 1.46 0.40 1i2aA1 LYS 188 HG3 -0.25 -0.03 0.03 -0.04 1.46 1.16 1i2aA1 LYS 188 HD2 -0.28 -0.10 -0.11 -0.04 1.69 1.17 1i2aA1 LYS 188 HD3 -0.84 -0.04 -0.13 -0.04 1.68 0.62 1i2aA1 LYS 188 HE2 -0.02 0.11 -0.64 -0.04 2.99 2.40 1i2aA1 LYS 188 HE3 0.01 -0.11 -0.08 -0.04 2.99 2.77 1i2aA1 TYR 189 H -0.09 0.39 -0.00 -0.55 8.29 8.03 1i2aA1 TYR 189 HA 0.05 0.18 0.91 -0.75 4.56 4.94 1i2aA1 TYR 189 HB2 0.23 0.00 0.08 -0.04 3.06 3.34 1i2aA1 TYR 189 HB3 0.13 -0.12 0.09 -0.04 2.98 3.04 1i2aA1 TYR 189 HD2 0.05 0.03 -0.04 -0.04 7.15 7.15 1i2aA1 TYR 189 HE2 0.03 0.01 -0.05 -0.04 6.85 6.80 1i2aA1 GLU 190 H 0.22 0.14 0.16 -0.55 8.60 8.58 1i2aA1 GLU 190 HA 0.10 0.14 0.39 -0.75 4.29 4.16 1i2aA1 GLU 190 HB2 0.10 0.03 0.15 -0.04 2.09 2.33 1i2aA1 GLU 190 HB3 0.13 -0.06 0.13 -0.04 1.99 2.16 1i2aA1 GLU 190 HG2 0.05 0.01 -0.15 -0.04 2.34 2.21 1i2aA1 GLU 190 HG3 0.05 0.02 0.06 -0.04 2.34 2.43 1i2aA1 LYS 191 H 0.28 0.07 -0.14 -0.55 8.42 8.08 1i2aA1 LYS 191 HA 0.05 0.15 0.59 -0.75 4.32 4.36 1i2aA1 LYS 191 HB2 0.04 0.04 -0.02 -0.04 1.87 1.89 1i2aA1 LYS 191 HB3 -0.06 -0.03 0.07 -0.04 1.79 1.73 1i2aA1 LYS 191 HG2 -0.15 0.02 -0.01 -0.04 1.46 1.28 1i2aA1 LYS 191 HG3 0.03 -0.07 -0.07 -0.04 1.46 1.31 1i2aA1 LYS 191 HD2 0.02 0.04 -0.01 -0.04 1.69 1.69 1i2aA1 LYS 191 HD3 -0.62 0.02 -0.03 -0.04 1.68 1.01 1i2aA1 LYS 191 HE2 -0.18 -0.01 -0.02 -0.04 2.99 2.74 1i2aA1 LYS 191 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1i2aA1 GLY 192 H 0.28 0.25 -0.65 -0.55 8.43 7.76 1i2aA1 GLY 192 HA2 0.25 0.30 0.34 -0.51 4.01 4.39 1i2aA1 GLY 192 HA3 0.15 0.01 0.37 -0.51 4.01 4.03 1i2aA1 LEU 193 H 0.13 0.18 0.16 -0.55 8.37 8.30 1i2aA1 LEU 193 HA 0.17 0.05 0.21 -0.75 4.35 4.03 1i2aA1 LEU 193 HB2 0.09 0.02 0.07 -0.04 1.64 1.77 1i2aA1 LEU 193 HB3 0.09 0.03 0.10 -0.04 1.64 1.82 1i2aA1 LEU 193 HG 0.10 -0.02 0.05 -0.04 1.64 1.72 1i2aA1 LEU 193 HD13 0.07 0.00 -0.02 -0.04 0.93 0.94 1i2aA1 LEU 193 HD23 0.15 0.03 -0.06 -0.04 0.89 0.97 1i2aA1 TYR 194 H 0.17 0.44 -0.66 -0.55 8.29 7.70 1i2aA1 TYR 194 HA -0.04 0.04 0.41 -0.75 4.56 4.22 1i2aA1 TYR 194 HB2 -0.08 -0.03 0.08 -0.04 3.06 2.99 1i2aA1 TYR 194 HB3 -0.20 0.04 -0.06 -0.04 2.98 2.72 1i2aA1 TYR 194 HD2 -0.49 -0.02 -0.10 -0.04 7.15 6.51 1i2aA1 TYR 194 HE2 -0.12 -0.02 -0.06 -0.04 6.85 6.61 1i2aA1 HIS 195 H 0.07 0.46 -0.30 -0.55 8.41 8.10 1i2aA1 HIS 195 HA -0.30 0.13 0.45 -0.75 4.63 4.16 1i2aA1 HIS 195 HB2 0.03 0.13 0.01 -0.04 3.26 3.39 1i2aA1 HIS 195 HB3 -0.15 -0.08 0.07 -0.04 3.20 2.99 1i2aA1 HIS 195 HD2 0.14 -0.01 -0.09 -0.04 6.97 6.97 1i2aA1 HIS 195 HE1 0.09 0.02 0.06 -0.04 7.75 7.87 1i2aA1 ILE 196 H 0.01 0.39 -0.55 -0.55 8.25 7.55 1i2aA1 ILE 196 HA 0.03 0.13 0.60 -0.75 4.18 4.19 1i2aA1 ILE 196 HB 0.02 0.11 0.10 -0.04 1.89 2.08 1i2aA1 ILE 196 HG12 0.14 -0.07 -0.02 -0.04 1.49 1.50 1i2aA1 ILE 196 HG13 0.14 -0.05 -0.00 -0.04 1.21 1.26 1i2aA1 ILE 196 HG23 -0.00 -0.02 -0.28 -0.04 0.93 0.59 1i2aA1 ILE 196 HD13 0.19 -0.00 -0.11 -0.04 0.88 0.92 1i2aA1 LYS 197 H -0.04 0.61 0.23 -0.55 8.42 8.67 1i2aA1 LYS 197 HA -0.09 0.09 0.48 -0.75 4.32 4.05 1i2aA1 LYS 197 HB2 -0.04 -0.02 -0.25 -0.04 1.87 1.52 1i2aA1 LYS 197 HB3 -0.03 -0.11 -0.03 -0.04 1.79 1.58 1i2aA1 LYS 197 HG2 -0.03 0.00 -0.22 -0.04 1.46 1.17 1i2aA1 LYS 197 HG3 -0.05 -0.02 -0.04 -0.04 1.46 1.31 1i2aA1 LYS 197 HD2 -0.02 0.02 -0.08 -0.04 1.69 1.58 1i2aA1 LYS 197 HD3 -0.01 -0.01 -0.07 -0.04 1.68 1.56 1i2aA1 LYS 197 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.88 1i2aA1 LYS 197 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1i2aA1 ASP 198 H -0.05 0.17 0.21 -0.55 8.40 8.18 1i2aA1 ASP 198 HA -0.16 0.22 0.77 -0.75 4.63 4.70 1i2aA1 ASP 198 HB2 0.05 -0.08 0.02 -0.04 2.71 2.66 1i2aA1 ASP 198 HB3 -0.41 0.04 -0.01 -0.04 2.70 2.28 1i2aA1 ALA 199 H -0.36 0.28 0.24 -0.55 8.40 8.01 1i2aA1 ALA 199 HA -0.28 0.35 1.17 -0.75 4.34 4.82 1i2aA1 ALA 199 HB3 -0.06 -0.00 0.04 -0.04 1.41 1.35 1i2aA1 TYR 200 H -0.22 0.81 0.46 -0.55 8.29 8.78 1i2aA1 TYR 200 HA -0.03 0.32 0.98 -0.75 4.56 5.07 1i2aA1 TYR 200 HB2 -0.12 -0.05 -0.07 -0.04 3.06 2.77 1i2aA1 TYR 200 HB3 -0.04 -0.04 -0.15 -0.04 2.98 2.71 1i2aA1 TYR 200 HD2 -0.12 0.04 -0.40 -0.04 7.15 6.63 1i2aA1 TYR 200 HE2 -0.09 -0.01 -0.18 -0.04 6.85 6.54 1i2aA1 VAL 201 H 0.16 0.56 0.36 -0.55 8.24 8.77 1i2aA1 VAL 201 HA 0.24 0.29 1.01 -0.75 4.13 4.92 1i2aA1 VAL 201 HB 0.16 0.04 -0.03 -0.04 2.12 2.25 1i2aA1 VAL 201 HG13 0.27 -0.02 -0.14 -0.04 0.97 1.04 1i2aA1 VAL 201 HG23 0.24 -0.01 -0.19 -0.04 0.95 0.94 1i2aA1 LYS 202 H 0.21 0.51 0.31 -0.55 8.42 8.90 1i2aA1 LYS 202 HA 0.10 0.18 0.59 -0.75 4.32 4.44 1i2aA1 LYS 202 HB2 0.03 0.23 -0.23 -0.04 1.87 1.85 1i2aA1 LYS 202 HB3 0.05 -0.12 -0.28 -0.04 1.79 1.41 1i2aA1 LYS 202 HG2 0.06 -0.06 -0.18 -0.04 1.46 1.25 1i2aA1 LYS 202 HG3 0.05 -0.03 -0.35 -0.04 1.46 1.09 1i2aA1 LYS 202 HD2 -0.02 -0.11 -0.15 -0.04 1.69 1.37 1i2aA1 LYS 202 HD3 0.01 -0.06 -0.16 -0.04 1.68 1.43 1i2aA1 LYS 202 HE2 0.01 0.12 -0.19 -0.04 2.99 2.88 1i2aA1 LYS 202 HE3 0.00 0.31 -0.09 -0.04 2.99 3.17 1i2aA1 LEU 203 H -0.02 0.22 0.06 -0.55 8.37 8.07 1i2aA1 LEU 203 HA -0.25 0.31 0.79 -0.75 4.35 4.45 1i2aA1 LEU 203 HB2 -0.14 0.06 0.05 -0.04 1.64 1.57 1i2aA1 LEU 203 HB3 -0.22 -0.11 -0.00 -0.04 1.64 1.27 1i2aA1 LEU 203 HG -0.41 -0.02 -0.29 -0.04 1.64 0.87 1i2aA1 LEU 203 HD13 -0.23 0.03 -0.02 -0.04 0.93 0.66 1i2aA1 LEU 203 HD23 -1.14 -0.00 -0.32 -0.04 0.89 -0.62 1i2aA1 THR 204 H -0.07 0.25 0.25 -0.55 8.28 8.16 1i2aA1 THR 204 HA 0.04 0.08 0.34 -0.75 4.39 4.10 1i2aA1 THR 204 HB 0.16 -0.07 0.16 -0.04 4.32 4.53 1i2aA1 THR 204 HG23 0.17 0.03 -0.07 -0.04 1.22 1.31 1i2aA1 MET 205 H -0.01 0.01 -0.24 -0.55 8.47 7.68 1i2aA1 MET 205 HA 0.04 0.24 0.86 -0.75 4.52 4.90 1i2aA1 MET 205 HB2 0.05 -0.03 0.03 -0.04 2.15 2.16 1i2aA1 MET 205 HB3 0.04 0.02 0.18 -0.04 2.03 2.23 1i2aA1 MET 205 HG2 0.11 0.10 -0.19 -0.04 2.63 2.61 1i2aA1 MET 205 HG3 0.31 -0.06 -0.10 -0.04 2.56 2.66 1i2aA1 MET 205 HE3 0.03 0.00 -0.01 -0.04 2.10 2.08 1i2aA1 GLY 206 H -0.02 0.59 -0.24 -0.55 8.43 8.21 1i2aA1 GLY 206 HA2 -0.02 0.17 0.86 -0.51 4.01 4.52 1i2aA1 GLY 206 HA3 -0.03 -0.02 0.31 -0.51 4.01 3.76 1i2aA1 PRO 207 HA -0.01 0.04 0.54 -0.51 4.44 4.50 1i2aA1 PRO 207 HB2 0.01 0.07 -0.03 -0.04 2.28 2.30 1i2aA1 PRO 207 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 1i2aA1 PRO 207 HG2 0.02 0.00 -0.00 -0.04 2.03 2.01 1i2aA1 PRO 207 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 1i2aA1 PRO 207 HD2 -0.00 0.08 -0.02 -0.04 3.68 3.69 1i2aA1 PRO 207 HD3 -0.00 0.16 0.14 -0.04 3.65 3.91 1i2aA1 ALA 208 H -0.02 0.08 0.14 -0.55 8.40 8.05 1i2aA1 ALA 208 HA 0.05 0.14 0.47 -0.75 4.34 4.25 1i2aA1 ALA 208 HB3 -0.08 -0.01 -0.01 -0.04 1.41 1.27 1i2aA1 VAL 209 H 0.13 0.67 0.37 -0.55 8.24 8.86 1i2aA1 VAL 209 HA 0.10 0.13 0.94 -0.75 4.13 4.54 1i2aA1 VAL 209 HB 0.09 0.03 0.23 -0.04 2.12 2.43 1i2aA1 VAL 209 HG13 0.04 -0.00 -0.11 -0.04 0.97 0.87 1i2aA1 VAL 209 HG23 0.06 0.03 -0.20 -0.04 0.95 0.80 1i2aA1 LYS 210 H 0.09 0.13 0.13 -0.55 8.42 8.22 1i2aA1 LYS 210 HA -0.40 0.19 0.71 -0.75 4.32 4.06 1i2aA1 LYS 210 HB2 -0.07 -0.06 0.08 -0.04 1.87 1.77 1i2aA1 LYS 210 HB3 -0.05 -0.05 0.12 -0.04 1.79 1.77 1i2aA1 LYS 210 HG2 -0.19 0.33 -0.23 -0.04 1.46 1.32 1i2aA1 LYS 210 HG3 -0.56 -0.04 0.12 -0.04 1.46 0.94 1i2aA1 LYS 210 HD2 -0.07 -0.04 -0.02 -0.04 1.69 1.52 1i2aA1 LYS 210 HD3 -0.14 0.01 0.01 -0.04 1.68 1.53 1i2aA1 LYS 210 HE2 -0.18 -0.03 -0.02 -0.04 2.99 2.72 1i2aA1 LYS 210 HE3 0.08 -0.03 -0.01 -0.04 2.99 3.00 1i2aA1 VAL 211 H -0.24 0.68 0.37 -0.55 8.24 8.51 1i2aA1 VAL 211 HA -0.02 -0.00 0.52 -0.75 4.13 3.87 1i2aA1 VAL 211 HB -0.05 -0.01 0.08 -0.04 2.12 2.09 1i2aA1 VAL 211 HG13 0.02 -0.01 -0.28 -0.04 0.97 0.66 1i2aA1 VAL 211 HG23 0.09 -0.00 -0.13 -0.04 0.95 0.86 1i2aA1 LYS 212 H -0.02 0.04 0.07 -0.55 8.42 7.96 1i2aA1 LYS 212 HA -0.02 -0.03 0.20 -0.75 4.32 3.72 1i2aA1 LYS 212 HB2 -0.01 -0.01 -0.11 -0.04 1.87 1.70 1i2aA1 LYS 212 HB3 -0.04 0.22 -0.12 -0.04 1.79 1.82 1i2aA1 LYS 212 HG2 -0.01 -0.08 0.06 -0.04 1.46 1.38 1i2aA1 LYS 212 HG3 -0.01 0.05 0.02 -0.04 1.46 1.48 1i2aA1 LYS 212 HD2 -0.03 0.08 0.04 -0.04 1.69 1.74 1i2aA1 LYS 212 HD3 -0.03 0.00 0.07 -0.04 1.68 1.69 1i2aA1 LYS 212 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1i2aA1 LYS 212 HE3 -0.01 0.01 0.03 -0.04 2.99 2.97