============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 15 1.000 36.995 28.300 23.637 -99.200 -91.000 PHE 32 1.000 32.789 31.978 39.601 -99.200 -91.000 PHE 49 1.000 34.115 28.940 44.026 -99.200 -91.000 TYR 92 0.840 47.341 16.147 2.145 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sg2B1 GLY 11 HA2 0.00 -0.05 0.23 -0.51 4.01 3.68 1sg2B1 GLY 11 HA3 0.00 -0.04 0.15 -0.51 4.01 3.62 1sg2B1 ALA 12 H 0.00 0.13 0.09 -0.55 8.40 8.07 1sg2B1 ALA 12 HA 0.00 0.11 0.45 -0.75 4.34 4.15 1sg2B1 ALA 12 HB3 0.00 0.00 0.07 -0.04 1.41 1.44 1sg2B1 ALA 13 H 0.00 -0.02 -0.50 -0.55 8.40 7.34 1sg2B1 ALA 13 HA -0.00 0.22 0.67 -0.75 4.34 4.47 1sg2B1 ALA 13 HB3 0.00 -0.00 -0.07 -0.04 1.41 1.29 1sg2B1 ASP 14 H 0.00 0.37 -0.20 -0.55 8.40 8.03 1sg2B1 ASP 14 HA 0.00 -0.04 0.48 -0.75 4.63 4.31 1sg2B1 ASP 14 HB2 -0.00 0.11 0.13 -0.04 2.71 2.91 1sg2B1 ASP 14 HB3 -0.00 -0.01 0.01 -0.04 2.70 2.66 1sg2B1 LYS 15 H -0.00 0.13 -0.16 -0.55 8.42 7.83 1sg2B1 LYS 15 HA -0.00 0.20 0.93 -0.75 4.32 4.69 1sg2B1 LYS 15 HB2 -0.00 -0.00 0.04 -0.04 1.87 1.86 1sg2B1 LYS 15 HB3 -0.00 0.05 0.27 -0.04 1.79 2.06 1sg2B1 LYS 15 HG2 -0.01 -0.12 -0.21 -0.04 1.46 1.09 1sg2B1 LYS 15 HG3 -0.01 0.06 0.07 -0.04 1.46 1.54 1sg2B1 LYS 15 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.59 1sg2B1 LYS 15 HD3 -0.00 0.22 -0.08 -0.04 1.68 1.78 1sg2B1 LYS 15 HE2 -0.01 -0.07 -0.12 -0.04 2.99 2.76 1sg2B1 LYS 15 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1sg2B1 ILE 16 H -0.01 0.29 0.33 -0.55 8.25 8.32 1sg2B1 ILE 16 HA -0.01 0.16 0.88 -0.75 4.18 4.47 1sg2B1 ILE 16 HB -0.01 -0.02 0.06 -0.04 1.89 1.88 1sg2B1 ILE 16 HG12 -0.00 -0.02 -0.16 -0.04 1.49 1.26 1sg2B1 ILE 16 HG13 -0.00 0.17 -0.25 -0.04 1.21 1.08 1sg2B1 ILE 16 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.82 1sg2B1 ILE 16 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.76 1sg2B1 ALA 17 H -0.01 0.53 0.44 -0.55 8.40 8.82 1sg2B1 ALA 17 HA -0.02 0.16 0.71 -0.75 4.34 4.44 1sg2B1 ALA 17 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.34 1sg2B1 ILE 18 H -0.02 0.62 0.32 -0.55 8.25 8.63 1sg2B1 ILE 18 HA -0.01 0.34 1.00 -0.75 4.18 4.76 1sg2B1 ILE 18 HB -0.01 -0.06 0.03 -0.04 1.89 1.80 1sg2B1 ILE 18 HG12 -0.03 0.17 -0.11 -0.04 1.49 1.47 1sg2B1 ILE 18 HG13 -0.02 -0.21 -0.24 -0.04 1.21 0.69 1sg2B1 ILE 18 HG23 -0.03 0.02 -0.23 -0.04 0.93 0.65 1sg2B1 ILE 18 HD13 -0.03 -0.00 -0.09 -0.04 0.88 0.71 1sg2B1 VAL 19 H -0.00 0.47 0.33 -0.55 8.24 8.49 1sg2B1 VAL 19 HA -0.00 0.12 1.15 -0.75 4.13 4.65 1sg2B1 VAL 19 HB 0.01 -0.07 -0.43 -0.04 2.12 1.59 1sg2B1 VAL 19 HG13 0.00 0.02 -0.09 -0.04 0.97 0.86 1sg2B1 VAL 19 HG23 0.01 0.02 -0.15 -0.04 0.95 0.77 1sg2B1 ASN 20 H 0.01 0.21 0.08 -0.55 8.53 8.28 1sg2B1 ASN 20 HA 0.01 0.08 0.70 -0.75 4.76 4.79 1sg2B1 ASN 20 HB2 0.01 0.09 0.08 -0.04 2.88 3.02 1sg2B1 ASN 20 HB3 0.01 0.04 0.23 -0.04 2.79 3.03 1sg2B1 ASN 20 HD21 0.01 0.09 -0.00 -0.04 7.03 7.08 1sg2B1 ASN 20 HD22 0.01 0.08 0.01 -0.04 7.74 7.80 1sg2B1 MET 21 H 0.01 0.27 0.16 -0.55 8.47 8.36 1sg2B1 MET 21 HA 0.05 0.12 0.40 -0.75 4.52 4.34 1sg2B1 MET 21 HB2 0.01 -0.04 0.17 -0.04 2.15 2.25 1sg2B1 MET 21 HB3 0.04 0.09 0.02 -0.04 2.03 2.14 1sg2B1 MET 21 HG2 0.01 -0.02 0.01 -0.04 2.63 2.60 1sg2B1 MET 21 HG3 0.02 0.08 0.01 -0.04 2.56 2.63 1sg2B1 MET 21 HE3 0.05 0.01 -0.03 -0.04 2.10 2.09 1sg2B1 GLY 22 H 0.02 0.10 -0.02 -0.55 8.43 7.98 1sg2B1 GLY 22 HA2 0.03 0.10 0.34 -0.51 4.01 3.97 1sg2B1 GLY 22 HA3 0.01 0.10 0.32 -0.51 4.01 3.92 1sg2B1 SER 23 H 0.04 0.01 -0.34 -0.55 8.46 7.63 1sg2B1 SER 23 HA 0.05 0.09 0.40 -0.75 4.49 4.28 1sg2B1 SER 23 HB2 0.02 0.01 0.06 -0.04 3.95 4.00 1sg2B1 SER 23 HB3 0.02 0.01 0.08 -0.04 3.93 4.01 1sg2B1 LEU 24 H 0.06 0.38 -0.09 -0.55 8.37 8.17 1sg2B1 LEU 24 HA 0.02 0.07 0.58 -0.75 4.35 4.28 1sg2B1 LEU 24 HB2 0.06 0.01 0.15 -0.04 1.64 1.82 1sg2B1 LEU 24 HB3 0.03 0.04 -0.03 -0.04 1.64 1.63 1sg2B1 LEU 24 HG 0.02 0.02 0.04 -0.04 1.64 1.68 1sg2B1 LEU 24 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 1sg2B1 LEU 24 HD23 0.01 0.05 0.03 -0.04 0.89 0.94 1sg2B1 PHE 25 H 0.19 0.75 0.01 -0.55 8.34 8.75 1sg2B1 PHE 25 HA -0.00 0.04 0.40 -0.75 4.62 4.31 1sg2B1 PHE 25 HB2 -0.00 0.00 0.07 -0.04 3.15 3.18 1sg2B1 PHE 25 HB3 -0.00 0.06 0.18 -0.04 3.06 3.26 1sg2B1 PHE 25 HD2 -0.00 0.00 -0.15 -0.04 7.28 7.09 1sg2B1 PHE 25 HE2 0.00 0.04 -0.01 -0.04 7.38 7.37 1sg2B1 PHE 25 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 1sg2B1 GLN 26 H 0.26 0.56 -0.03 -0.55 8.47 8.71 1sg2B1 GLN 26 HA 0.13 -0.03 0.40 -0.75 4.36 4.11 1sg2B1 GLN 26 HB2 0.10 0.14 0.21 -0.04 2.15 2.56 1sg2B1 GLN 26 HB3 0.06 0.02 0.03 -0.04 2.02 2.09 1sg2B1 GLN 26 HG2 0.07 -0.01 0.01 -0.04 2.40 2.43 1sg2B1 GLN 26 HG3 0.09 -0.02 0.04 -0.04 2.39 2.45 1sg2B1 GLN 26 HE21 0.17 -0.01 -0.02 -0.04 6.97 7.08 1sg2B1 GLN 26 HE22 0.20 -0.02 -0.00 -0.04 7.69 7.83 1sg2B1 GLN 27 H 0.03 0.53 -0.15 -0.55 8.47 8.33 1sg2B1 GLN 27 HA -0.01 -0.03 0.22 -0.75 4.36 3.79 1sg2B1 GLN 27 HB2 0.00 0.06 0.21 -0.04 2.15 2.38 1sg2B1 GLN 27 HB3 -0.01 0.01 0.04 -0.04 2.02 2.02 1sg2B1 GLN 27 HG2 0.00 -0.02 0.04 -0.04 2.40 2.38 1sg2B1 GLN 27 HG3 0.01 -0.00 0.09 -0.04 2.39 2.45 1sg2B1 GLN 27 HE21 0.01 -0.08 -0.06 -0.04 6.97 6.79 1sg2B1 GLN 27 HE22 0.02 0.12 -0.05 -0.04 7.69 7.73 1sg2B1 VAL 28 H -0.07 0.65 -0.19 -0.55 8.24 8.08 1sg2B1 VAL 28 HA -0.06 0.06 0.41 -0.75 4.13 3.78 1sg2B1 VAL 28 HB -0.17 0.02 0.11 -0.04 2.12 2.04 1sg2B1 VAL 28 HG13 -0.08 -0.01 -0.05 -0.04 0.97 0.79 1sg2B1 VAL 28 HG23 -0.04 0.09 0.06 -0.04 0.95 1.02 1sg2B1 ALA 29 H -0.25 0.79 0.04 -0.55 8.40 8.43 1sg2B1 ALA 29 HA -0.18 -0.06 0.56 -0.75 4.34 3.91 1sg2B1 ALA 29 HB3 -0.24 -0.01 0.11 -0.04 1.41 1.24 1sg2B1 GLN 30 H -0.04 0.63 0.05 -0.55 8.47 8.56 1sg2B1 GLN 30 HA -0.02 -0.10 0.37 -0.75 4.36 3.86 1sg2B1 GLN 30 HB2 -0.00 -0.08 0.10 -0.04 2.15 2.12 1sg2B1 GLN 30 HB3 -0.01 0.12 0.13 -0.04 2.02 2.21 1sg2B1 GLN 30 HG2 -0.01 0.13 -0.29 -0.04 2.40 2.18 1sg2B1 GLN 30 HG3 -0.01 -0.06 -0.07 -0.04 2.39 2.22 1sg2B1 GLN 30 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.89 1sg2B1 GLN 30 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.61 1sg2B1 LYS 31 H -0.04 0.45 -0.37 -0.55 8.42 7.90 1sg2B1 LYS 31 HA -0.02 0.06 0.29 -0.75 4.32 3.89 1sg2B1 LYS 31 HB2 -0.02 -0.07 0.09 -0.04 1.87 1.83 1sg2B1 LYS 31 HB3 -0.03 0.15 0.14 -0.04 1.79 2.02 1sg2B1 LYS 31 HG2 -0.03 0.03 -0.01 -0.04 1.46 1.40 1sg2B1 LYS 31 HG3 -0.03 -0.01 -0.14 -0.04 1.46 1.24 1sg2B1 LYS 31 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.60 1sg2B1 LYS 31 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 1sg2B1 LYS 31 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.92 1sg2B1 LYS 31 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.92 1sg2B1 THR 32 H -0.05 0.47 -0.08 -0.55 8.28 8.06 1sg2B1 THR 32 HA -0.03 0.20 1.00 -0.75 4.39 4.81 1sg2B1 THR 32 HB -0.04 -0.06 0.15 -0.04 4.32 4.33 1sg2B1 THR 32 HG23 -0.06 0.10 0.05 -0.04 1.22 1.27 1sg2B1 GLY 33 H -0.03 0.47 -0.18 -0.55 8.43 8.15 1sg2B1 GLY 33 HA2 -0.01 0.04 0.35 -0.51 4.01 3.87 1sg2B1 GLY 33 HA3 -0.01 0.10 0.55 -0.51 4.01 4.13 1sg2B1 VAL 34 H -0.05 0.29 -0.10 -0.55 8.24 7.82 1sg2B1 VAL 34 HA -0.02 0.11 0.03 -0.75 4.13 3.49 1sg2B1 VAL 34 HB -0.01 -0.01 -0.09 -0.04 2.12 1.97 1sg2B1 VAL 34 HG13 -0.05 0.04 0.02 -0.04 0.97 0.93 1sg2B1 VAL 34 HG23 -0.07 0.01 -0.01 -0.04 0.95 0.84 1sg2B1 SER 35 H -0.00 0.09 -0.43 -0.55 8.46 7.57 1sg2B1 SER 35 HA 0.03 0.12 0.45 -0.75 4.49 4.34 1sg2B1 SER 35 HB2 0.04 0.03 0.05 -0.04 3.95 4.02 1sg2B1 SER 35 HB3 0.03 -0.02 0.01 -0.04 3.93 3.91 1sg2B1 ASN 36 H 0.01 0.32 -0.09 -0.55 8.53 8.22 1sg2B1 ASN 36 HA 0.02 0.05 0.55 -0.75 4.76 4.63 1sg2B1 ASN 36 HB2 0.01 -0.01 0.14 -0.04 2.88 2.97 1sg2B1 ASN 36 HB3 0.00 0.09 0.19 -0.04 2.79 3.04 1sg2B1 ASN 36 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 1sg2B1 ASN 36 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 1sg2B1 THR 37 H 0.00 0.49 -0.03 -0.55 8.28 8.20 1sg2B1 THR 37 HA -0.00 0.01 0.44 -0.75 4.39 4.09 1sg2B1 THR 37 HB -0.00 0.11 0.05 -0.04 4.32 4.43 1sg2B1 THR 37 HG23 -0.02 -0.00 -0.12 -0.04 1.22 1.04 1sg2B1 LEU 38 H 0.03 0.47 -0.37 -0.55 8.37 7.96 1sg2B1 LEU 38 HA 0.06 0.03 0.32 -0.75 4.35 4.00 1sg2B1 LEU 38 HB2 0.06 0.16 0.19 -0.04 1.64 2.01 1sg2B1 LEU 38 HB3 0.11 -0.02 -0.03 -0.04 1.64 1.66 1sg2B1 LEU 38 HG 0.16 -0.05 -0.00 -0.04 1.64 1.71 1sg2B1 LEU 38 HD13 0.05 0.01 -0.09 -0.04 0.93 0.86 1sg2B1 LEU 38 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.87 1sg2B1 GLU 39 H 0.05 0.43 -0.32 -0.55 8.60 8.22 1sg2B1 GLU 39 HA 0.12 0.02 0.55 -0.75 4.29 4.22 1sg2B1 GLU 39 HB2 0.05 0.19 0.33 -0.04 2.09 2.61 1sg2B1 GLU 39 HB3 0.05 -0.03 0.09 -0.04 1.99 2.06 1sg2B1 GLU 39 HG2 0.05 -0.03 0.04 -0.04 2.34 2.35 1sg2B1 GLU 39 HG3 0.07 -0.05 0.08 -0.04 2.34 2.40 1sg2B1 ASN 40 H 0.03 0.69 0.07 -0.55 8.53 8.77 1sg2B1 ASN 40 HA 0.03 -0.05 0.36 -0.75 4.76 4.34 1sg2B1 ASN 40 HB2 -0.00 0.14 0.15 -0.04 2.88 3.13 1sg2B1 ASN 40 HB3 -0.01 -0.03 0.01 -0.04 2.79 2.73 1sg2B1 ASN 40 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.91 1sg2B1 ASN 40 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.66 1sg2B1 GLU 41 H -0.02 0.45 -0.36 -0.55 8.60 8.13 1sg2B1 GLU 41 HA -0.17 -0.00 0.35 -0.75 4.29 3.71 1sg2B1 GLU 41 HB2 -0.14 0.08 0.07 -0.04 2.09 2.06 1sg2B1 GLU 41 HB3 -0.25 0.13 0.06 -0.04 1.99 1.89 1sg2B1 GLU 41 HG2 -1.05 -0.03 -0.10 -0.04 2.34 1.13 1sg2B1 GLU 41 HG3 -0.42 -0.02 0.05 -0.04 2.34 1.91 1sg2B1 PHE 42 H 0.11 0.45 -0.47 -0.55 8.34 7.88 1sg2B1 PHE 42 HA 0.10 0.23 0.99 -0.75 4.62 5.18 1sg2B1 PHE 42 HB2 0.02 0.21 0.16 -0.04 3.15 3.50 1sg2B1 PHE 42 HB3 0.13 -0.09 0.02 -0.04 3.06 3.07 1sg2B1 PHE 42 HD2 0.03 0.12 0.04 -0.04 7.28 7.43 1sg2B1 PHE 42 HE2 -0.09 -0.02 -0.05 -0.04 7.38 7.17 1sg2B1 PHE 42 HZ -0.11 -0.01 -0.34 -0.04 7.32 6.81 1sg2B1 LYS 43 H 0.13 0.48 0.09 -0.55 8.42 8.57 1sg2B1 LYS 43 HA 0.15 -0.01 0.21 -0.75 4.32 3.92 1sg2B1 LYS 43 HB2 0.07 0.07 0.11 -0.04 1.87 2.08 1sg2B1 LYS 43 HB3 0.06 -0.02 -0.04 -0.04 1.79 1.76 1sg2B1 LYS 43 HG2 0.07 -0.04 0.04 -0.04 1.46 1.48 1sg2B1 LYS 43 HG3 0.10 0.06 0.05 -0.04 1.46 1.62 1sg2B1 LYS 43 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.67 1sg2B1 LYS 43 HD3 0.05 -0.02 -0.07 -0.04 1.68 1.60 1sg2B1 LYS 43 HE2 0.04 0.04 -0.10 -0.04 2.99 2.93 1sg2B1 LYS 43 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.95 1sg2B1 GLY 44 H 0.06 0.22 -0.05 -0.55 8.43 8.11 1sg2B1 GLY 44 HA2 0.03 0.02 0.44 -0.51 4.01 3.99 1sg2B1 GLY 44 HA3 0.04 0.09 0.25 -0.51 4.01 3.88 1sg2B1 ARG 45 H 0.14 0.23 -0.24 -0.55 8.46 8.05 1sg2B1 ARG 45 HA 0.03 0.10 0.64 -0.75 4.34 4.36 1sg2B1 ARG 45 HB2 0.47 0.13 0.10 -0.04 1.90 2.55 1sg2B1 ARG 45 HB3 0.20 -0.03 0.07 -0.04 1.80 2.00 1sg2B1 ARG 45 HG2 0.10 -0.00 0.02 -0.04 1.67 1.75 1sg2B1 ARG 45 HG3 0.10 -0.07 -0.02 -0.04 1.67 1.64 1sg2B1 ARG 45 HD2 0.08 -0.00 0.02 -0.04 3.22 3.27 1sg2B1 ARG 45 HD3 0.26 0.06 0.05 -0.04 3.22 3.54 1sg2B1 ALA 46 H 0.15 0.29 -0.16 -0.55 8.40 8.13 1sg2B1 ALA 46 HA -0.25 0.10 0.74 -0.75 4.34 4.17 1sg2B1 ALA 46 HB3 0.11 -0.02 0.07 -0.04 1.41 1.54 1sg2B1 SER 47 H 0.03 0.33 0.15 -0.55 8.46 8.43 1sg2B1 SER 47 HA -0.00 -0.05 0.48 -0.75 4.49 4.16 1sg2B1 SER 47 HB2 0.03 0.26 0.12 -0.04 3.95 4.32 1sg2B1 SER 47 HB3 0.01 0.11 0.01 -0.04 3.93 4.02 1sg2B1 GLU 48 H -0.02 0.45 -0.52 -0.55 8.60 7.97 1sg2B1 GLU 48 HA -0.02 -0.01 0.68 -0.75 4.29 4.19 1sg2B1 GLU 48 HB2 -0.01 -0.05 0.06 -0.04 2.09 2.05 1sg2B1 GLU 48 HB3 -0.01 0.28 0.17 -0.04 1.99 2.39 1sg2B1 GLU 48 HG2 -0.02 -0.02 0.16 -0.04 2.34 2.42 1sg2B1 GLU 48 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.31 1sg2B1 LEU 49 H -0.05 -0.01 -0.25 -0.55 8.37 7.51 1sg2B1 LEU 49 HA -0.07 0.01 0.52 -0.75 4.35 4.05 1sg2B1 LEU 49 HB2 -0.19 0.28 -0.19 -0.04 1.64 1.50 1sg2B1 LEU 49 HB3 -0.18 -0.08 -0.02 -0.04 1.64 1.32 1sg2B1 LEU 49 HG -0.12 -0.07 0.10 -0.04 1.64 1.50 1sg2B1 LEU 49 HD13 -0.18 0.11 0.08 -0.04 0.93 0.91 1sg2B1 LEU 49 HD23 -0.30 -0.04 -0.01 -0.04 0.89 0.49 1sg2B1 GLN 50 H -0.06 0.41 0.08 -0.55 8.47 8.35 1sg2B1 GLN 50 HA -0.03 0.13 0.59 -0.75 4.36 4.29 1sg2B1 GLN 50 HB2 -0.02 -0.01 0.04 -0.04 2.15 2.12 1sg2B1 GLN 50 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 1sg2B1 GLN 50 HG2 -0.03 0.03 -0.01 -0.04 2.40 2.34 1sg2B1 GLN 50 HG3 -0.02 -0.04 -0.06 -0.04 2.39 2.22 1sg2B1 GLN 50 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 1sg2B1 GLN 50 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 1sg2B1 ARG 51 H -0.03 0.06 -0.04 -0.55 8.46 7.90 1sg2B1 ARG 51 HA -0.01 0.09 0.63 -0.75 4.34 4.29 1sg2B1 ARG 51 HB2 -0.02 -0.17 0.16 -0.04 1.90 1.83 1sg2B1 ARG 51 HB3 -0.01 0.00 -0.03 -0.04 1.80 1.72 1sg2B1 ARG 51 HG2 -0.01 -0.02 0.07 -0.04 1.67 1.66 1sg2B1 ARG 51 HG3 -0.01 0.13 0.17 -0.04 1.67 1.91 1sg2B1 ARG 51 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1sg2B1 ARG 51 HD3 -0.01 -0.01 0.10 -0.04 3.22 3.25 1sg2B1 MET 52 H -0.03 -0.01 -0.25 -0.55 8.47 7.63 1sg2B1 MET 52 HA -0.02 0.02 0.05 -0.75 4.52 3.81 1sg2B1 MET 52 HB2 -0.04 -0.01 0.01 -0.04 2.15 2.07 1sg2B1 MET 52 HB3 -0.03 0.03 0.08 -0.04 2.03 2.06 1sg2B1 MET 52 HG2 -0.02 -0.01 0.02 -0.04 2.63 2.58 1sg2B1 MET 52 HG3 -0.02 -0.05 -0.04 -0.04 2.56 2.41 1sg2B1 MET 52 HE3 -0.01 -0.02 0.00 -0.04 2.10 2.03 1sg2B1 ALA 87 HA -0.01 -0.01 0.08 -0.75 4.34 3.64 1sg2B1 ALA 87 HB3 -0.02 0.02 1.12 -0.04 1.41 2.49 1sg2B1 GLN 88 H 0.00 0.34 0.08 -0.55 8.47 8.34 1sg2B1 GLN 88 HA 0.01 -0.02 0.83 -0.75 4.36 4.43 1sg2B1 GLN 88 HB2 0.01 0.05 0.14 -0.04 2.15 2.30 1sg2B1 GLN 88 HB3 0.01 0.07 0.23 -0.04 2.02 2.29 1sg2B1 GLN 88 HG2 0.02 -0.06 -0.15 -0.04 2.40 2.17 1sg2B1 GLN 88 HG3 0.01 0.00 0.02 -0.04 2.39 2.39 1sg2B1 GLN 88 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 1sg2B1 GLN 88 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1sg2B1 LYS 89 H 0.02 -0.32 0.17 -0.55 8.42 7.74 1sg2B1 LYS 89 HA 0.04 0.08 0.54 -0.75 4.32 4.23 1sg2B1 LYS 89 HB2 0.01 0.19 -0.59 -0.04 1.87 1.44 1sg2B1 LYS 89 HB3 -0.01 0.08 -0.31 -0.04 1.79 1.51 1sg2B1 LYS 89 HG2 0.03 -0.07 0.09 -0.04 1.46 1.48 1sg2B1 LYS 89 HG3 0.02 0.05 0.04 -0.04 1.46 1.53 1sg2B1 LYS 89 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.58 1sg2B1 LYS 89 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.65 1sg2B1 LYS 89 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 1sg2B1 LYS 89 HE3 0.00 0.01 -0.00 -0.04 2.99 2.95 1sg2B1 ALA 90 H 0.00 0.42 -0.02 -0.55 8.40 8.26 1sg2B1 ALA 90 HA -0.04 0.24 0.81 -0.75 4.34 4.60 1sg2B1 ALA 90 HB3 -0.03 0.09 0.14 -0.04 1.41 1.57 1sg2B1 GLN 91 H 0.04 -0.26 0.14 -0.55 8.47 7.85 1sg2B1 GLN 91 HA 0.06 0.22 0.88 -0.75 4.36 4.77 1sg2B1 GLN 91 HB2 0.03 0.06 0.13 -0.04 2.15 2.32 1sg2B1 GLN 91 HB3 0.03 0.05 -0.02 -0.04 2.02 2.04 1sg2B1 GLN 91 HG2 0.02 0.02 0.12 -0.04 2.40 2.53 1sg2B1 GLN 91 HG3 0.02 0.07 0.04 -0.04 2.39 2.47 1sg2B1 GLN 91 HE21 0.01 0.04 0.02 -0.04 6.97 6.99 1sg2B1 GLN 91 HE22 0.01 -0.04 0.05 -0.04 7.69 7.68 1sg2B1 ALA 92 H 0.07 -0.06 -0.10 -0.55 8.40 7.77 1sg2B1 ALA 92 HA 0.05 0.19 0.66 -0.75 4.34 4.49 1sg2B1 ALA 92 HB3 0.06 0.06 0.06 -0.04 1.41 1.55 1sg2B1 PHE 93 H 0.23 0.07 -0.43 -0.55 8.34 7.66 1sg2B1 PHE 93 HA 0.03 0.18 0.76 -0.75 4.62 4.84 1sg2B1 PHE 93 HB2 0.07 0.05 0.06 -0.04 3.15 3.28 1sg2B1 PHE 93 HB3 0.02 0.25 0.10 -0.04 3.06 3.39 1sg2B1 PHE 93 HD2 0.06 0.03 -0.27 -0.04 7.28 7.07 1sg2B1 PHE 93 HE2 0.04 0.05 -0.10 -0.04 7.38 7.33 1sg2B1 PHE 93 HZ -0.06 -0.03 -0.07 -0.04 7.32 7.13 1sg2B1 GLU 94 H 0.17 0.03 -0.50 -0.55 8.60 7.75 1sg2B1 GLU 94 HA -0.16 0.13 0.61 -0.75 4.29 4.12 1sg2B1 GLU 94 HB2 0.07 -0.01 0.25 -0.04 2.09 2.35 1sg2B1 GLU 94 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.95 1sg2B1 GLU 94 HG2 0.21 0.17 0.13 -0.04 2.34 2.81 1sg2B1 GLU 94 HG3 0.06 -0.02 0.09 -0.04 2.34 2.44 1sg2B1 GLN 95 H -0.01 0.25 -0.42 -0.55 8.47 7.75 1sg2B1 GLN 95 HA -0.06 0.06 0.62 -0.75 4.36 4.22 1sg2B1 GLN 95 HB2 -0.01 -0.02 0.11 -0.04 2.15 2.19 1sg2B1 GLN 95 HB3 -0.00 0.11 0.08 -0.04 2.02 2.16 1sg2B1 GLN 95 HG2 0.01 0.11 -0.09 -0.04 2.40 2.39 1sg2B1 GLN 95 HG3 0.00 -0.03 -0.03 -0.04 2.39 2.30 1sg2B1 GLN 95 HE21 0.01 -0.01 0.00 -0.04 6.97 6.94 1sg2B1 GLN 95 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 1sg2B1 ASP 96 H -0.16 0.13 -0.75 -0.55 8.40 7.08 1sg2B1 ASP 96 HA 0.01 0.19 0.88 -0.75 4.63 4.96 1sg2B1 ASP 96 HB2 -0.04 0.03 0.16 -0.04 2.71 2.82 1sg2B1 ASP 96 HB3 0.27 0.00 -0.06 -0.04 2.70 2.88 1sg2B1 ARG 97 H -0.67 0.42 -0.03 -0.55 8.46 7.63 1sg2B1 ARG 97 HA -0.45 0.05 0.39 -0.75 4.34 3.58 1sg2B1 ARG 97 HB2 -0.65 -0.02 0.09 -0.04 1.90 1.28 1sg2B1 ARG 97 HB3 -1.58 0.08 0.13 -0.04 1.80 0.39 1sg2B1 ARG 97 HG2 -0.55 0.12 0.18 -0.04 1.67 1.39 1sg2B1 ARG 97 HG3 -0.31 -0.02 -0.13 -0.04 1.67 1.17 1sg2B1 ARG 97 HD2 -0.48 0.02 0.03 -0.04 3.22 2.75 1sg2B1 ARG 97 HD3 -0.20 -0.01 0.03 -0.04 3.22 3.00 1sg2B1 ALA 98 H -0.18 0.27 -0.36 -0.55 8.40 7.58 1sg2B1 ALA 98 HA -0.07 0.05 0.50 -0.75 4.34 4.06 1sg2B1 ALA 98 HB3 -0.06 0.02 0.06 -0.04 1.41 1.39 1sg2B1 ARG 99 H -0.04 0.25 -0.24 -0.55 8.46 7.88 1sg2B1 ARG 99 HA -0.00 -0.02 0.24 -0.75 4.34 3.80 1sg2B1 ARG 99 HB2 0.00 0.01 0.13 -0.04 1.90 2.00 1sg2B1 ARG 99 HB3 0.01 0.14 0.12 -0.04 1.80 2.02 1sg2B1 ARG 99 HG2 0.02 0.01 -0.29 -0.04 1.67 1.36 1sg2B1 ARG 99 HG3 0.01 -0.06 0.05 -0.04 1.67 1.63 1sg2B1 ARG 99 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 1sg2B1 ARG 99 HD3 0.01 -0.00 0.03 -0.04 3.22 3.21 1sg2B1 ARG 100 H 0.03 0.46 -0.53 -0.55 8.46 7.86 1sg2B1 ARG 100 HA 0.05 0.07 0.58 -0.75 4.34 4.28 1sg2B1 ARG 100 HB2 0.21 0.04 0.06 -0.04 1.90 2.17 1sg2B1 ARG 100 HB3 0.13 -0.04 -0.09 -0.04 1.80 1.75 1sg2B1 ARG 100 HG2 0.08 -0.04 -0.08 -0.04 1.67 1.59 1sg2B1 ARG 100 HG3 0.24 0.02 -0.10 -0.04 1.67 1.79 1sg2B1 ARG 100 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.13 1sg2B1 ARG 100 HD3 -0.00 -0.00 -0.06 -0.04 3.22 3.12 1sg2B1 SER 101 H 0.02 0.64 0.05 -0.55 8.46 8.63 1sg2B1 SER 101 HA 0.06 -0.02 0.39 -0.75 4.49 4.17 1sg2B1 SER 101 HB2 0.03 -0.09 0.04 -0.04 3.95 3.90 1sg2B1 SER 101 HB3 0.02 0.00 0.15 -0.04 3.93 4.06 1sg2B1 ASN 102 H 0.01 0.57 -0.03 -0.55 8.53 8.53 1sg2B1 ASN 102 HA 0.03 -0.06 0.47 -0.75 4.76 4.45 1sg2B1 ASN 102 HB2 -0.00 -0.04 0.05 -0.04 2.88 2.85 1sg2B1 ASN 102 HB3 0.00 0.18 -0.00 -0.04 2.79 2.93 1sg2B1 ASN 102 HD21 0.00 0.00 -0.06 -0.04 7.03 6.94 1sg2B1 ASN 102 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.66 1sg2B1 GLU 103 H 0.02 0.49 -0.22 -0.55 8.60 8.35 1sg2B1 GLU 103 HA 0.02 -0.08 0.37 -0.75 4.29 3.85 1sg2B1 GLU 103 HB2 0.03 0.20 0.34 -0.04 2.09 2.62 1sg2B1 GLU 103 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.92 1sg2B1 GLU 103 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 1sg2B1 GLU 103 HG3 0.02 -0.05 0.10 -0.04 2.34 2.36 1sg2B1 GLU 104 H 0.04 0.60 -0.20 -0.55 8.60 8.49 1sg2B1 GLU 104 HA 0.02 0.01 0.55 -0.75 4.29 4.12 1sg2B1 GLU 104 HB2 0.05 0.10 0.16 -0.04 2.09 2.36 1sg2B1 GLU 104 HB3 0.02 -0.11 0.02 -0.04 1.99 1.88 1sg2B1 GLU 104 HG2 0.04 0.15 -0.03 -0.04 2.34 2.45 1sg2B1 GLU 104 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.26 1sg2B1 ARG 105 H 0.09 0.80 0.08 -0.55 8.46 8.88 1sg2B1 ARG 105 HA 0.33 -0.08 0.50 -0.75 4.34 4.34 1sg2B1 ARG 105 HB2 0.11 0.03 0.14 -0.04 1.90 2.13 1sg2B1 ARG 105 HB3 0.07 0.15 0.32 -0.04 1.80 2.31 1sg2B1 ARG 105 HG2 0.04 -0.03 -0.08 -0.04 1.67 1.56 1sg2B1 ARG 105 HG3 0.21 -0.08 0.01 -0.04 1.67 1.77 1sg2B1 ARG 105 HD2 -0.12 -0.03 -0.02 -0.04 3.22 3.01 1sg2B1 ARG 105 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.15 1sg2B1 GLY 106 H 0.06 0.52 0.03 -0.55 8.43 8.50 1sg2B1 GLY 106 HA2 0.06 -0.07 0.45 -0.51 4.01 3.94 1sg2B1 GLY 106 HA3 0.04 0.09 0.27 -0.51 4.01 3.89 1sg2B1 LYS 107 H 0.03 0.52 -0.20 -0.55 8.42 8.22 1sg2B1 LYS 107 HA 0.01 -0.01 0.33 -0.75 4.32 3.89 1sg2B1 LYS 107 HB2 0.00 0.08 0.14 -0.04 1.87 2.05 1sg2B1 LYS 107 HB3 -0.00 -0.04 0.04 -0.04 1.79 1.75 1sg2B1 LYS 107 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 1sg2B1 LYS 107 HG3 0.01 0.01 0.07 -0.04 1.46 1.51 1sg2B1 LYS 107 HD2 0.01 0.11 0.03 -0.04 1.69 1.79 1sg2B1 LYS 107 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 1sg2B1 LYS 107 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1sg2B1 LYS 107 HE3 0.01 0.00 -0.04 -0.04 2.99 2.93 1sg2B1 LEU 108 H 0.02 0.55 -0.11 -0.55 8.37 8.28 1sg2B1 LEU 108 HA -0.05 0.05 0.52 -0.75 4.35 4.11 1sg2B1 LEU 108 HB2 -0.08 0.18 0.22 -0.04 1.64 1.93 1sg2B1 LEU 108 HB3 -0.26 -0.09 0.02 -0.04 1.64 1.26 1sg2B1 LEU 108 HG -0.11 0.19 0.08 -0.04 1.64 1.76 1sg2B1 LEU 108 HD13 -0.40 -0.04 -0.04 -0.04 0.93 0.41 1sg2B1 LEU 108 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 1sg2B1 VAL 109 H 0.11 0.58 -0.02 -0.55 8.24 8.36 1sg2B1 VAL 109 HA 0.10 -0.05 0.50 -0.75 4.13 3.93 1sg2B1 VAL 109 HB 0.09 0.09 0.15 -0.04 2.12 2.41 1sg2B1 VAL 109 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.84 1sg2B1 VAL 109 HG23 0.20 -0.01 -0.01 -0.04 0.95 1.09 1sg2B1 THR 110 H 0.03 0.76 -0.01 -0.55 8.28 8.52 1sg2B1 THR 110 HA 0.02 -0.03 0.51 -0.75 4.39 4.14 1sg2B1 THR 110 HB 0.01 -0.06 0.11 -0.04 4.32 4.34 1sg2B1 THR 110 HG23 0.02 0.03 0.07 -0.04 1.22 1.30 1sg2B1 ARG 111 H 0.01 0.53 -0.23 -0.55 8.46 8.20 1sg2B1 ARG 111 HA -0.00 0.03 0.47 -0.75 4.34 4.08 1sg2B1 ARG 111 HB2 -0.02 0.05 0.17 -0.04 1.90 2.07 1sg2B1 ARG 111 HB3 -0.01 -0.00 0.06 -0.04 1.80 1.80 1sg2B1 ARG 111 HG2 -0.01 0.02 0.06 -0.04 1.67 1.71 1sg2B1 ARG 111 HG3 -0.01 -0.07 0.05 -0.04 1.67 1.60 1sg2B1 ARG 111 HD2 -0.02 -0.08 -0.01 -0.04 3.22 3.06 1sg2B1 ARG 111 HD3 -0.02 0.01 -0.08 -0.04 3.22 3.09 1sg2B1 ILE 112 H 0.01 0.52 -0.17 -0.55 8.25 8.06 1sg2B1 ILE 112 HA 0.00 0.08 0.60 -0.75 4.18 4.11 1sg2B1 ILE 112 HB 0.04 0.11 0.17 -0.04 1.89 2.16 1sg2B1 ILE 112 HG12 -0.00 -0.04 -0.05 -0.04 1.49 1.36 1sg2B1 ILE 112 HG13 -0.01 0.14 -0.00 -0.04 1.21 1.29 1sg2B1 ILE 112 HG23 0.03 -0.05 -0.18 -0.04 0.93 0.69 1sg2B1 ILE 112 HD13 0.03 -0.03 -0.21 -0.04 0.88 0.63 1sg2B1 GLN 113 H 0.02 0.72 0.05 -0.55 8.47 8.72 1sg2B1 GLN 113 HA 0.01 -0.04 0.57 -0.75 4.36 4.15 1sg2B1 GLN 113 HB2 0.01 0.12 0.14 -0.04 2.15 2.39 1sg2B1 GLN 113 HB3 0.01 -0.01 -0.03 -0.04 2.02 1.96 1sg2B1 GLN 113 HG2 0.01 -0.05 0.03 -0.04 2.40 2.35 1sg2B1 GLN 113 HG3 0.02 -0.00 0.04 -0.04 2.39 2.41 1sg2B1 GLN 113 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 1sg2B1 GLN 113 HE22 0.02 -0.06 -0.02 -0.04 7.69 7.58 1sg2B1 THR 114 H 0.01 0.56 -0.16 -0.55 8.28 8.13 1sg2B1 THR 114 HA 0.00 0.00 0.45 -0.75 4.39 4.09 1sg2B1 THR 114 HB 0.00 0.20 0.12 -0.04 4.32 4.59 1sg2B1 THR 114 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.14 1sg2B1 ALA 115 H 0.00 0.27 -0.57 -0.55 8.40 7.56 1sg2B1 ALA 115 HA -0.00 0.06 0.23 -0.75 4.34 3.88 1sg2B1 ALA 115 HB3 -0.00 0.08 0.05 -0.04 1.41 1.50 1sg2B1 VAL 116 H 0.01 0.60 0.02 -0.55 8.24 8.32 1sg2B1 VAL 116 HA 0.00 -0.07 0.37 -0.75 4.13 3.68 1sg2B1 VAL 116 HB 0.01 0.17 0.20 -0.04 2.12 2.45 1sg2B1 VAL 116 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 1sg2B1 VAL 116 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 1sg2B1 LYS 117 H 0.00 0.49 -0.48 -0.55 8.42 7.88 1sg2B1 LYS 117 HA 0.00 -0.04 0.05 -0.75 4.32 3.57 1sg2B1 LYS 117 HB2 0.00 -0.02 0.04 -0.04 1.87 1.86 1sg2B1 LYS 117 HB3 0.00 0.13 0.10 -0.04 1.79 1.98 1sg2B1 LYS 117 HG2 0.00 0.00 -0.17 -0.04 1.46 1.25 1sg2B1 LYS 117 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 1sg2B1 LYS 117 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.60 1sg2B1 LYS 117 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1sg2B1 LYS 117 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1sg2B1 LYS 117 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 1sg2B1 SER 118 H 0.00 0.56 -0.04 -0.55 8.46 8.43 1sg2B1 SER 118 HA -0.00 0.01 0.54 -0.75 4.49 4.29 1sg2B1 SER 118 HB2 -0.00 -0.02 0.10 -0.04 3.95 3.99 1sg2B1 SER 118 HB3 -0.00 0.07 0.15 -0.04 3.93 4.11 1sg2B1 VAL 119 H -0.00 0.63 -0.11 -0.55 8.24 8.21 1sg2B1 VAL 119 HA -0.00 0.03 0.31 -0.75 4.13 3.72 1sg2B1 VAL 119 HB -0.00 0.05 0.05 -0.04 2.12 2.18 1sg2B1 VAL 119 HG13 -0.00 -0.04 -0.17 -0.04 0.97 0.72 1sg2B1 VAL 119 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.72 1sg2B1 ALA 120 H -0.00 0.75 -0.12 -0.55 8.40 8.49 1sg2B1 ALA 120 HA -0.00 -0.05 0.28 -0.75 4.34 3.82 1sg2B1 ALA 120 HB3 -0.00 0.01 -0.08 -0.04 1.41 1.30 1sg2B1 ASN 121 H -0.00 0.69 -0.02 -0.55 8.53 8.65 1sg2B1 ASN 121 HA -0.00 0.04 0.40 -0.75 4.76 4.45 1sg2B1 ASN 121 HB2 -0.00 0.06 0.09 -0.04 2.88 2.98 1sg2B1 ASN 121 HB3 -0.00 -0.07 0.02 -0.04 2.79 2.69 1sg2B1 ASN 121 HD21 0.00 -0.06 0.00 -0.04 7.03 6.93 1sg2B1 ASN 121 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.70 1sg2B1 SER 122 H -0.00 0.63 -0.25 -0.55 8.46 8.29 1sg2B1 SER 122 HA -0.00 -0.00 0.41 -0.75 4.49 4.14 1sg2B1 SER 122 HB2 -0.00 -0.09 0.10 -0.04 3.95 3.91 1sg2B1 SER 122 HB3 -0.00 0.23 0.17 -0.04 3.93 4.28 1sg2B1 GLN 123 H -0.00 0.39 -0.43 -0.55 8.47 7.88 1sg2B1 GLN 123 HA -0.00 0.21 1.01 -0.75 4.36 4.82 1sg2B1 GLN 123 HB2 -0.00 0.05 0.05 -0.04 2.15 2.21 1sg2B1 GLN 123 HB3 -0.00 -0.07 0.13 -0.04 2.02 2.04 1sg2B1 GLN 123 HG2 -0.00 -0.01 -0.05 -0.04 2.40 2.30 1sg2B1 GLN 123 HG3 -0.00 0.01 -0.23 -0.04 2.39 2.12 1sg2B1 GLN 123 HE21 -0.00 -0.12 -0.03 -0.04 6.97 6.77 1sg2B1 GLN 123 HE22 -0.00 0.04 -0.05 -0.04 7.69 7.64 1sg2B1 ASP 124 H -0.00 0.41 -0.26 -0.55 8.40 8.00 1sg2B1 ASP 124 HA -0.00 0.02 0.32 -0.75 4.63 4.22 1sg2B1 ASP 124 HB2 -0.00 0.09 -0.09 -0.04 2.71 2.67 1sg2B1 ASP 124 HB3 -0.00 -0.08 0.14 -0.04 2.70 2.72 1sg2B1 ILE 125 H -0.00 0.37 -0.24 -0.55 8.25 7.83 1sg2B1 ILE 125 HA -0.00 0.14 0.79 -0.75 4.18 4.35 1sg2B1 ILE 125 HB -0.00 -0.03 0.07 -0.04 1.89 1.89 1sg2B1 ILE 125 HG12 -0.01 0.01 -0.20 -0.04 1.49 1.25 1sg2B1 ILE 125 HG13 -0.00 0.17 -0.22 -0.04 1.21 1.11 1sg2B1 ILE 125 HG23 -0.00 -0.04 -0.34 -0.04 0.93 0.50 1sg2B1 ILE 125 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.67 1sg2B1 ASP 126 H -0.00 0.68 0.32 -0.55 8.40 8.85 1sg2B1 ASP 126 HA -0.00 0.11 0.51 -0.75 4.63 4.50 1sg2B1 ASP 126 HB2 -0.00 0.00 0.07 -0.04 2.71 2.74 1sg2B1 ASP 126 HB3 -0.00 0.12 0.24 -0.04 2.70 3.02 1sg2B1 LEU 127 H -0.00 0.32 0.17 -0.55 8.37 8.31 1sg2B1 LEU 127 HA -0.00 0.14 0.78 -0.75 4.35 4.52 1sg2B1 LEU 127 HB2 -0.00 0.03 -0.33 -0.04 1.64 1.30 1sg2B1 LEU 127 HB3 -0.00 -0.11 -0.03 -0.04 1.64 1.46 1sg2B1 LEU 127 HG -0.00 0.05 -0.10 -0.04 1.64 1.54 1sg2B1 LEU 127 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.78 1sg2B1 LEU 127 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 1sg2B1 VAL 128 H -0.00 0.29 -0.02 -0.55 8.24 7.96 1sg2B1 VAL 128 HA -0.00 0.19 0.71 -0.75 4.13 4.28 1sg2B1 VAL 128 HB 0.00 -0.01 0.02 -0.04 2.12 2.09 1sg2B1 VAL 128 HG13 -0.00 -0.02 -0.30 -0.04 0.97 0.60 1sg2B1 VAL 128 HG23 -0.00 0.02 -0.34 -0.04 0.95 0.59 1sg2B1 VAL 129 H -0.01 0.81 0.30 -0.55 8.24 8.79 1sg2B1 VAL 129 HA -0.00 0.11 0.82 -0.75 4.13 4.31 1sg2B1 VAL 129 HB -0.01 0.05 0.07 -0.04 2.12 2.19 1sg2B1 VAL 129 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.87 1sg2B1 VAL 129 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.88 1sg2B1 ASP 130 H -0.00 0.18 0.15 -0.55 8.40 8.18 1sg2B1 ASP 130 HA 0.00 0.09 0.70 -0.75 4.63 4.66 1sg2B1 ASP 130 HB2 -0.00 0.10 0.22 -0.04 2.71 2.99 1sg2B1 ASP 130 HB3 -0.00 -0.11 0.08 -0.04 2.70 2.62 1sg2B1 ALA 131 H -0.00 0.68 0.40 -0.55 8.40 8.93 1sg2B1 ALA 131 HA -0.01 0.14 0.29 -0.75 4.34 4.01 1sg2B1 ALA 131 HB3 -0.00 -0.03 0.01 -0.04 1.41 1.35 1sg2B1 ASN 132 H -0.00 -0.04 -0.21 -0.55 8.53 7.74 1sg2B1 ASN 132 HA 0.00 0.13 0.34 -0.75 4.76 4.48 1sg2B1 ASN 132 HB2 -0.01 0.09 0.10 -0.04 2.88 3.02 1sg2B1 ASN 132 HB3 -0.00 -0.13 0.10 -0.04 2.79 2.72 1sg2B1 ASN 132 HD21 -0.01 0.01 -0.07 -0.04 7.03 6.93 1sg2B1 ASN 132 HD22 -0.01 0.05 -0.07 -0.04 7.74 7.68 1sg2B1 ALA 133 H -0.00 0.58 -0.38 -0.55 8.40 8.05 1sg2B1 ALA 133 HA 0.00 0.19 0.92 -0.75 4.34 4.70 1sg2B1 ALA 133 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 1sg2B1 VAL 134 H 0.00 0.61 -0.23 -0.55 8.24 8.08 1sg2B1 VAL 134 HA 0.02 0.07 0.92 -0.75 4.13 4.38 1sg2B1 VAL 134 HB -0.01 -0.00 0.05 -0.04 2.12 2.12 1sg2B1 VAL 134 HG13 -0.01 -0.00 -0.25 -0.04 0.97 0.67 1sg2B1 VAL 134 HG23 -0.00 -0.01 -0.29 -0.04 0.95 0.61 1sg2B1 ALA 135 H 0.04 0.15 0.15 -0.55 8.40 8.19 1sg2B1 ALA 135 HA 0.04 0.13 0.57 -0.75 4.34 4.33 1sg2B1 ALA 135 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 1sg2B1 TYR 136 H 0.10 0.17 0.05 -0.55 8.29 8.07 1sg2B1 TYR 136 HA 0.00 0.12 0.34 -0.75 4.56 4.27 1sg2B1 TYR 136 HB2 0.00 0.10 -0.08 -0.04 3.06 3.04 1sg2B1 TYR 136 HB3 0.00 -0.05 -0.02 -0.04 2.98 2.87 1sg2B1 TYR 136 HD2 0.00 0.03 -0.05 -0.04 7.15 7.09 1sg2B1 TYR 136 HE2 0.00 -0.02 -0.07 -0.04 6.85 6.73 1sg2B1 ASN 137 H -0.82 0.23 0.08 -0.55 8.53 7.47 1sg2B1 ASN 137 HA -0.27 0.13 0.63 -0.75 4.76 4.50 1sg2B1 ASN 137 HB2 -0.15 0.16 -0.00 -0.04 2.88 2.85 1sg2B1 ASN 137 HB3 -0.13 0.01 -0.10 -0.04 2.79 2.53 1sg2B1 ASN 137 HD21 -0.09 -0.16 -0.04 -0.04 7.03 6.69 1sg2B1 ASN 137 HD22 -0.10 0.60 -0.02 -0.04 7.74 8.18 1sg2B1 SER 138 H -0.16 0.12 0.09 -0.55 8.46 7.97 1sg2B1 SER 138 HA -0.19 0.16 0.55 -0.75 4.49 4.26 1sg2B1 SER 138 HB2 0.01 -0.02 0.20 -0.04 3.95 4.09 1sg2B1 SER 138 HB3 0.07 0.08 0.12 -0.04 3.93 4.15 1sg2B1 SER 139 H -0.03 0.17 0.16 -0.55 8.46 8.21 1sg2B1 SER 139 HA -0.04 0.11 0.48 -0.75 4.49 4.28 1sg2B1 SER 139 HB2 -0.00 -0.02 -0.03 -0.04 3.95 3.85 1sg2B1 SER 139 HB3 -0.01 0.06 -0.01 -0.04 3.93 3.93 1sg2B1 ASP 140 H -0.02 -0.01 -0.39 -0.55 8.40 7.43 1sg2B1 ASP 140 HA -0.01 0.17 0.71 -0.75 4.63 4.75 1sg2B1 ASP 140 HB2 -0.00 -0.04 0.04 -0.04 2.71 2.66 1sg2B1 ASP 140 HB3 -0.00 0.08 0.16 -0.04 2.70 2.89 1sg2B1 VAL 141 H -0.05 0.49 -0.53 -0.55 8.24 7.60 1sg2B1 VAL 141 HA -0.03 0.41 0.98 -0.75 4.13 4.74 1sg2B1 VAL 141 HB -0.08 -0.01 0.10 -0.04 2.12 2.10 1sg2B1 VAL 141 HG13 -0.04 -0.01 -0.27 -0.04 0.97 0.61 1sg2B1 VAL 141 HG23 -0.03 -0.02 -0.15 -0.04 0.95 0.70 1sg2B1 LYS 142 H -0.02 0.30 0.05 -0.55 8.42 8.20 1sg2B1 LYS 142 HA -0.03 0.02 0.24 -0.75 4.32 3.80 1sg2B1 LYS 142 HB2 -0.02 0.09 0.05 -0.04 1.87 1.96 1sg2B1 LYS 142 HB3 -0.02 -0.00 0.07 -0.04 1.79 1.80 1sg2B1 LYS 142 HG2 -0.01 -0.13 -0.60 -0.04 1.46 0.67 1sg2B1 LYS 142 HG3 -0.02 -0.03 -0.02 -0.04 1.46 1.35 1sg2B1 LYS 142 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 1sg2B1 LYS 142 HD3 -0.01 0.03 -0.09 -0.04 1.68 1.57 1sg2B1 LYS 142 HE2 -0.01 -0.07 -0.09 -0.04 2.99 2.78 1sg2B1 LYS 142 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1sg2B1 ASP 143 H -0.03 0.16 0.20 -0.55 8.40 8.19 1sg2B1 ASP 143 HA -0.02 0.22 1.02 -0.75 4.63 5.10 1sg2B1 ASP 143 HB2 -0.03 0.10 0.12 -0.04 2.71 2.86 1sg2B1 ASP 143 HB3 -0.02 0.02 0.22 -0.04 2.70 2.88 1sg2B1 ILE 144 H -0.01 0.58 0.33 -0.55 8.25 8.59 1sg2B1 ILE 144 HA -0.01 0.25 0.66 -0.75 4.18 4.33 1sg2B1 ILE 144 HB -0.00 -0.07 0.08 -0.04 1.89 1.85 1sg2B1 ILE 144 HG12 -0.01 0.12 0.01 -0.04 1.49 1.57 1sg2B1 ILE 144 HG13 -0.00 -0.10 -0.02 -0.04 1.21 1.05 1sg2B1 ILE 144 HG23 -0.01 0.05 -0.16 -0.04 0.93 0.76 1sg2B1 ILE 144 HD13 -0.00 0.01 -0.15 -0.04 0.88 0.70 1sg2B1 THR 145 H -0.00 0.11 -0.09 -0.55 8.28 7.75 1sg2B1 THR 145 HA 0.00 0.00 0.39 -0.75 4.39 4.04 1sg2B1 THR 145 HB 0.00 0.07 0.07 -0.04 4.32 4.42 1sg2B1 THR 145 HG23 0.01 0.03 -0.02 -0.04 1.22 1.20 1sg2B1 ALA 146 H -0.00 0.15 -0.17 -0.55 8.40 7.83 1sg2B1 ALA 146 HA -0.00 0.07 0.36 -0.75 4.34 4.01 1sg2B1 ALA 146 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1sg2B1 ASP 147 H -0.00 0.10 -0.13 -0.55 8.40 7.83 1sg2B1 ASP 147 HA -0.00 0.07 0.43 -0.75 4.63 4.37 1sg2B1 ASP 147 HB2 -0.00 0.07 0.14 -0.04 2.71 2.87 1sg2B1 ASP 147 HB3 -0.00 0.04 0.01 -0.04 2.70 2.70 1sg2B1 VAL 148 H -0.00 0.59 -0.11 -0.55 8.24 8.17 1sg2B1 VAL 148 HA -0.00 0.08 0.18 -0.75 4.13 3.64 1sg2B1 VAL 148 HB 0.00 0.02 0.06 -0.04 2.12 2.16 1sg2B1 VAL 148 HG13 0.00 -0.03 -0.30 -0.04 0.97 0.61 1sg2B1 VAL 148 HG23 0.00 0.03 -0.14 -0.04 0.95 0.80 1sg2B1 LEU 149 H 0.00 0.57 0.00 -0.55 8.37 8.39 1sg2B1 LEU 149 HA -0.00 -0.03 0.42 -0.75 4.35 3.99 1sg2B1 LEU 149 HB2 0.00 -0.07 0.12 -0.04 1.64 1.64 1sg2B1 LEU 149 HB3 -0.00 0.13 0.10 -0.04 1.64 1.83 1sg2B1 LEU 149 HG -0.01 0.09 -0.20 -0.04 1.64 1.48 1sg2B1 LEU 149 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 1sg2B1 LEU 149 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 1sg2B1 LYS 150 H -0.00 0.37 -0.39 -0.55 8.42 7.84 1sg2B1 LYS 150 HA -0.01 -0.00 0.32 -0.75 4.32 3.88 1sg2B1 LYS 150 HB2 -0.00 0.14 0.21 -0.04 1.87 2.17 1sg2B1 LYS 150 HB3 -0.00 -0.01 -0.06 -0.04 1.79 1.67 1sg2B1 LYS 150 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.45 1sg2B1 LYS 150 HG3 -0.00 -0.05 0.04 -0.04 1.46 1.41 1sg2B1 LYS 150 HD2 -0.00 -0.07 -0.02 -0.04 1.69 1.56 1sg2B1 LYS 150 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 1sg2B1 LYS 150 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 1sg2B1 LYS 150 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1sg2B1 GLN 151 H -0.00 0.34 -0.29 -0.55 8.47 7.97 1sg2B1 GLN 151 HA -0.00 0.12 0.76 -0.75 4.36 4.48 1sg2B1 GLN 151 HB2 -0.00 0.06 0.05 -0.04 2.15 2.21 1sg2B1 GLN 151 HB3 -0.00 -0.09 0.04 -0.04 2.02 1.93 1sg2B1 GLN 151 HG2 -0.00 0.13 -0.04 -0.04 2.40 2.45 1sg2B1 GLN 151 HG3 -0.00 -0.08 -0.06 -0.04 2.39 2.21 1sg2B1 GLN 151 HE21 -0.00 -0.02 -0.08 -0.04 6.97 6.82 1sg2B1 GLN 151 HE22 -0.00 -0.01 -0.14 -0.04 7.69 7.50 1sg2B1 VAL 152 H -0.01 0.27 -0.14 -0.55 8.24 7.81 1sg2B1 VAL 152 HA -0.01 -0.04 0.41 -0.75 4.13 3.73 1sg2B1 VAL 152 HB -0.02 0.08 0.12 -0.04 2.12 2.27 1sg2B1 VAL 152 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 1sg2B1 VAL 152 HG23 -0.01 0.00 0.05 -0.04 0.95 0.95 1sg2B1 LYS 153 H -0.01 0.12 0.15 -0.55 8.42 8.12 1sg2B1 LYS 153 HA -0.01 0.24 0.61 -0.75 4.32 4.41 1sg2B1 LYS 153 HB2 -0.01 0.02 0.11 -0.04 1.87 1.95 1sg2B1 LYS 153 HB3 -0.01 -0.05 0.10 -0.04 1.79 1.78 1sg2B1 LYS 153 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.38 1sg2B1 LYS 153 HG3 -0.01 0.00 0.04 -0.04 1.46 1.46 1sg2B1 LYS 153 HD2 -0.01 0.24 -0.06 -0.04 1.69 1.82 1sg2B1 LYS 153 HD3 -0.00 -0.08 -0.00 -0.04 1.68 1.55 1sg2B1 LYS 153 HE2 -0.01 -0.08 -0.00 -0.04 2.99 2.86 1sg2B1 LYS 153 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93