============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 18 0.840 9.127 18.124 105.824 -99.200 -91.000 PHE 19 1.000 4.716 20.259 106.515 -99.200 -91.000 TRP 23 1.040 9.461 12.856 105.798 -99.200 -91.000 TRP6 23 1.020 9.957 12.385 103.513 -99.200 -91.000 TYR 24 0.840 10.257 4.437 108.364 -99.200 -91.000 HIS 27 0.900 22.339 7.531 103.754 -99.200 -91.000 PHE 28 1.000 23.523 9.575 112.701 -99.200 -91.000 TYR 39 0.840 20.164 8.255 120.435 -99.200 -91.000 PHE 43 1.000 10.677 13.873 110.750 -99.200 -91.000 TYR 57 0.840 11.200 4.947 117.694 -99.200 -91.000 HIS 58 0.900 15.386 11.368 118.715 -99.200 -91.000 TYR 59 0.840 16.739 0.731 118.679 -99.200 -91.000 PHE 67 1.000 15.162 10.421 122.903 -99.200 -91.000 TYR 68 0.840 8.484 6.157 122.712 -99.200 -91.000 TYR 82 0.840 8.924 22.299 111.007 -99.200 -91.000 TYR 86 0.840 12.042 19.362 122.756 -99.200 -91.000 TYR 105 0.840 12.124 19.983 116.727 -99.200 -91.000 HIS 120 0.900 20.852 22.557 109.997 -99.200 -91.000 TYR 134 0.840 23.730 19.766 107.018 -99.200 -91.000 HIS 139 0.900 7.542 9.638 102.103 -99.200 -91.000 PHE 163 1.000 25.065 13.313 105.370 -99.200 -91.000 TYR 173 0.840 13.128 2.773 112.135 -99.200 -91.000 PHE 177 1.000 5.410 8.143 119.516 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1peeA1 MET 0 HA 0.00 -0.10 0.18 -0.75 4.52 3.85 1peeA1 MET 0 HB2 0.00 0.02 0.01 -0.04 2.15 2.14 1peeA1 MET 0 HB3 -0.00 0.07 -0.14 -0.04 2.03 1.92 1peeA1 MET 0 HG2 0.01 -0.08 -0.05 -0.04 2.63 2.46 1peeA1 MET 0 HG3 0.01 0.01 -0.06 -0.04 2.56 2.48 1peeA1 MET 0 HE3 0.00 0.03 -0.79 -0.04 2.10 1.30 1peeA1 ASP 1 H 0.01 0.17 0.05 -0.55 8.40 8.08 1peeA1 ASP 1 HA 0.01 0.14 0.88 -0.75 4.63 4.90 1peeA1 ASP 1 HB2 0.01 -0.05 0.06 -0.04 2.71 2.68 1peeA1 ASP 1 HB3 0.01 0.09 -0.04 -0.04 2.70 2.72 1peeA1 CYS 2 H 0.01 0.11 0.04 -0.55 8.50 8.12 1peeA1 CYS 2 HA 0.03 -0.03 0.44 -0.75 4.58 4.27 1peeA1 CYS 2 HB2 0.02 0.01 0.07 -0.04 2.97 3.04 1peeA1 CYS 2 HB3 0.07 0.09 0.02 -0.04 2.97 3.11 1peeA1 SER 3 H 0.07 0.02 0.12 -0.55 8.46 8.12 1peeA1 SER 3 HA 0.01 0.07 0.42 -0.75 4.49 4.24 1peeA1 SER 3 HB2 -0.19 -0.01 -0.07 -0.04 3.95 3.64 1peeA1 SER 3 HB3 0.00 -0.01 -0.03 -0.04 3.93 3.85 1peeA1 THR 4 H -0.02 0.07 0.14 -0.55 8.28 7.92 1peeA1 THR 4 HA -0.03 0.20 0.39 -0.75 4.39 4.19 1peeA1 THR 4 HB -0.01 -0.01 -0.01 -0.04 4.32 4.25 1peeA1 THR 4 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 1peeA1 ASN 5 H -0.03 0.05 -0.04 -0.55 8.53 7.97 1peeA1 ASN 5 HA -0.03 0.15 0.44 -0.75 4.76 4.56 1peeA1 ASN 5 HB2 -0.01 -0.04 0.06 -0.04 2.88 2.86 1peeA1 ASN 5 HB3 -0.01 0.04 0.18 -0.04 2.79 2.96 1peeA1 ASN 5 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.90 1peeA1 ASN 5 HD22 -0.01 0.02 -0.05 -0.04 7.74 7.65 1peeA1 ILE 6 H -0.06 0.56 0.04 -0.55 8.25 8.24 1peeA1 ILE 6 HA -0.08 0.16 0.90 -0.75 4.18 4.41 1peeA1 ILE 6 HB -0.17 0.07 -0.08 -0.04 1.89 1.66 1peeA1 ILE 6 HG12 -0.23 -0.18 -1.00 -0.04 1.49 0.04 1peeA1 ILE 6 HG13 -0.83 -0.01 -0.30 -0.04 1.21 0.03 1peeA1 ILE 6 HG23 -0.17 -0.02 -0.23 -0.04 0.93 0.46 1peeA1 ILE 6 HD13 -0.25 0.04 -0.12 -0.04 0.88 0.51 1peeA1 SER 7 H -0.03 0.32 0.06 -0.55 8.46 8.26 1peeA1 SER 7 HA -0.03 0.13 0.58 -0.75 4.49 4.42 1peeA1 SER 7 HB2 -0.01 0.05 0.00 -0.04 3.95 3.95 1peeA1 SER 7 HB3 -0.02 0.02 -0.19 -0.04 3.93 3.70 1peeA1 PRO 8 HA -0.03 0.20 0.35 -0.51 4.44 4.45 1peeA1 PRO 8 HB2 -0.01 -0.05 -0.10 -0.04 2.28 2.08 1peeA1 PRO 8 HB3 -0.03 0.08 -0.17 -0.04 2.02 1.86 1peeA1 PRO 8 HG2 0.00 0.16 -0.18 -0.04 2.03 1.97 1peeA1 PRO 8 HG3 0.01 -0.09 -0.41 -0.04 2.03 1.50 1peeA1 PRO 8 HD2 -0.01 0.11 0.08 -0.04 3.68 3.82 1peeA1 PRO 8 HD3 -0.02 0.10 -0.01 -0.04 3.65 3.69 1peeA1 LYS 9 H -0.03 0.39 0.30 -0.55 8.42 8.53 1peeA1 LYS 9 HA -0.01 0.05 0.54 -0.75 4.32 4.16 1peeA1 LYS 9 HB2 -0.01 0.17 0.20 -0.04 1.87 2.18 1peeA1 LYS 9 HB3 -0.01 -0.12 0.05 -0.04 1.79 1.66 1peeA1 LYS 9 HG2 0.00 0.08 -0.21 -0.04 1.46 1.29 1peeA1 LYS 9 HG3 -0.00 -0.02 0.08 -0.04 1.46 1.47 1peeA1 LYS 9 HD2 -0.00 0.06 0.08 -0.04 1.69 1.78 1peeA1 LYS 9 HD3 -0.00 -0.10 0.01 -0.04 1.68 1.55 1peeA1 LYS 9 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.85 1peeA1 LYS 9 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 1peeA1 GLN 10 H 0.00 0.13 0.22 -0.55 8.47 8.28 1peeA1 GLN 10 HA 0.01 0.07 0.64 -0.75 4.36 4.33 1peeA1 GLN 10 HB2 0.01 -0.02 0.15 -0.04 2.15 2.25 1peeA1 GLN 10 HB3 0.01 -0.03 0.07 -0.04 2.02 2.03 1peeA1 GLN 10 HG2 0.01 0.04 0.09 -0.04 2.40 2.50 1peeA1 GLN 10 HG3 0.01 0.14 0.03 -0.04 2.39 2.52 1peeA1 GLN 10 HE21 0.01 -0.04 0.02 -0.04 6.97 6.91 1peeA1 GLN 10 HE22 0.01 0.07 0.05 -0.04 7.69 7.77 1peeA1 GLY 11 H 0.02 0.16 0.19 -0.55 8.43 8.26 1peeA1 GLY 11 HA2 0.03 0.01 0.32 -0.51 4.01 3.85 1peeA1 GLY 11 HA3 0.02 0.15 0.62 -0.51 4.01 4.29 1peeA1 LEU 12 H 0.02 0.20 -0.23 -0.55 8.37 7.82 1peeA1 LEU 12 HA 0.04 0.08 0.56 -0.75 4.35 4.28 1peeA1 LEU 12 HB2 0.02 -0.00 0.01 -0.04 1.64 1.63 1peeA1 LEU 12 HB3 0.03 -0.03 -0.13 -0.04 1.64 1.48 1peeA1 LEU 12 HG 0.00 0.22 -0.16 -0.04 1.64 1.65 1peeA1 LEU 12 HD13 -0.04 -0.01 -0.21 -0.04 0.93 0.63 1peeA1 LEU 12 HD23 0.01 0.01 -0.07 -0.04 0.89 0.81 1peeA1 ASP 13 H 0.06 0.20 0.12 -0.55 8.40 8.24 1peeA1 ASP 13 HA 0.08 0.11 0.57 -0.75 4.63 4.63 1peeA1 ASP 13 HB2 0.06 0.12 0.08 -0.04 2.71 2.93 1peeA1 ASP 13 HB3 0.08 0.01 0.18 -0.04 2.70 2.92 1peeA1 LYS 14 H 0.13 0.25 0.14 -0.55 8.42 8.38 1peeA1 LYS 14 HA 0.19 0.04 0.16 -0.75 4.32 3.95 1peeA1 LYS 14 HB2 0.46 0.02 0.05 -0.04 1.87 2.36 1peeA1 LYS 14 HB3 0.21 0.07 0.08 -0.04 1.79 2.11 1peeA1 LYS 14 HG2 0.18 -0.04 0.03 -0.04 1.46 1.59 1peeA1 LYS 14 HG3 0.35 0.05 -0.18 -0.04 1.46 1.64 1peeA1 LYS 14 HD2 0.21 -0.01 -0.06 -0.04 1.69 1.78 1peeA1 LYS 14 HD3 0.21 0.03 -0.03 -0.04 1.68 1.85 1peeA1 LYS 14 HE2 0.09 0.03 -0.01 -0.04 2.99 3.06 1peeA1 LYS 14 HE3 0.09 0.01 -0.03 -0.04 2.99 3.02 1peeA1 ALA 15 H 0.14 0.05 -0.30 -0.55 8.40 7.75 1peeA1 ALA 15 HA 0.19 0.17 0.33 -0.75 4.34 4.28 1peeA1 ALA 15 HB3 0.08 0.00 0.02 -0.04 1.41 1.48 1peeA1 LYS 16 H 0.15 0.37 -0.35 -0.55 8.42 8.03 1peeA1 LYS 16 HA 0.15 0.13 0.59 -0.75 4.32 4.43 1peeA1 LYS 16 HB2 0.16 0.05 -0.12 -0.04 1.87 1.92 1peeA1 LYS 16 HB3 0.19 0.08 -0.22 -0.04 1.79 1.80 1peeA1 LYS 16 HG2 0.10 -0.05 -0.15 -0.04 1.46 1.32 1peeA1 LYS 16 HG3 0.10 -0.05 -0.01 -0.04 1.46 1.45 1peeA1 LYS 16 HD2 0.11 -0.11 -0.22 -0.04 1.69 1.42 1peeA1 LYS 16 HD3 0.10 0.05 -0.19 -0.04 1.68 1.60 1peeA1 LYS 16 HE2 0.06 0.01 -0.00 -0.04 2.99 3.01 1peeA1 LYS 16 HE3 0.06 -0.07 -0.01 -0.04 2.99 2.93 1peeA1 TYR 17 H 0.24 0.14 -0.25 -0.55 8.29 7.87 1peeA1 TYR 17 HA 0.41 0.15 0.76 -0.75 4.56 5.11 1peeA1 TYR 17 HB2 -0.05 -0.08 -0.05 -0.04 3.06 2.83 1peeA1 TYR 17 HB3 -0.34 -0.01 0.02 -0.04 2.98 2.61 1peeA1 TYR 17 HD2 -0.98 -0.01 -0.15 -0.04 7.15 5.97 1peeA1 TYR 17 HE2 -0.08 -0.03 -0.18 -0.04 6.85 6.52 1peeA1 PHE 18 H 0.17 0.51 -0.02 -0.55 8.34 8.46 1peeA1 PHE 18 HA -0.04 0.26 0.59 -0.75 4.62 4.68 1peeA1 PHE 18 HB2 0.09 -0.04 0.13 -0.04 3.15 3.28 1peeA1 PHE 18 HB3 0.03 -0.03 0.13 -0.04 3.06 3.16 1peeA1 PHE 18 HD2 0.13 0.09 -0.31 -0.04 7.28 7.14 1peeA1 PHE 18 HE2 0.18 -0.03 -0.20 -0.04 7.38 7.29 1peeA1 PHE 18 HZ 0.19 -0.03 -0.20 -0.04 7.32 7.24 1peeA1 SER 19 H -0.10 0.58 -0.15 -0.55 8.46 8.24 1peeA1 SER 19 HA -0.09 0.02 0.75 -0.75 4.49 4.42 1peeA1 SER 19 HB2 0.02 0.26 -0.24 -0.04 3.95 3.94 1peeA1 SER 19 HB3 -0.02 0.14 -0.26 -0.04 3.93 3.75 1peeA1 GLY 20 H -0.24 0.04 0.11 -0.55 8.43 7.80 1peeA1 GLY 20 HA2 -0.31 -0.06 0.33 -0.51 4.01 3.46 1peeA1 GLY 20 HA3 -0.65 0.04 0.23 -0.51 4.01 3.12 1peeA1 LYS 21 H -0.32 0.12 0.27 -0.55 8.42 7.93 1peeA1 LYS 21 HA -0.39 0.27 0.80 -0.75 4.32 4.24 1peeA1 LYS 21 HB2 -0.38 0.01 0.05 -0.04 1.87 1.51 1peeA1 LYS 21 HB3 -0.23 0.06 0.08 -0.04 1.79 1.66 1peeA1 LYS 21 HG2 -0.15 -0.07 0.01 -0.04 1.46 1.20 1peeA1 LYS 21 HG3 -0.13 0.03 -0.05 -0.04 1.46 1.26 1peeA1 LYS 21 HD2 -0.05 -0.08 -0.08 -0.04 1.69 1.44 1peeA1 LYS 21 HD3 -0.25 -0.02 -0.12 -0.04 1.68 1.26 1peeA1 LYS 21 HE2 -0.12 0.19 -0.23 -0.04 2.99 2.79 1peeA1 LYS 21 HE3 -0.10 -0.04 -0.11 -0.04 2.99 2.70 1peeA1 TRP 22 H -0.39 0.64 0.34 -0.55 7.97 8.02 1peeA1 TRP 22 HA -0.14 0.31 0.92 -0.75 4.62 4.96 1peeA1 TRP 22 HB2 -0.97 -0.03 0.08 -0.04 3.23 2.27 1peeA1 TRP 22 HB3 -0.22 -0.09 -0.08 -0.04 3.23 2.79 1peeA1 TRP 22 HD1 -0.90 -0.04 -0.09 -0.04 7.22 6.15 1peeA1 TRP 22 HE1 -0.71 0.36 0.06 -0.04 10.20 9.87 1peeA1 TRP 22 HE3 -0.25 -0.01 -0.38 -0.04 7.59 6.92 1peeA1 TRP 22 HZ2 -0.03 0.15 0.06 -0.04 7.44 7.58 1peeA1 TRP 22 HZ3 -0.50 -0.04 -0.38 -0.04 7.13 6.17 1peeA1 TRP 22 HH2 -0.18 0.03 -0.27 -0.04 7.19 6.72 1peeA1 TYR 23 H 0.35 0.65 0.31 -0.55 8.29 9.06 1peeA1 TYR 23 HA 0.05 0.20 0.94 -0.75 4.56 4.99 1peeA1 TYR 23 HB2 -0.02 -0.01 -0.09 -0.04 3.06 2.90 1peeA1 TYR 23 HB3 -0.12 -0.00 -0.04 -0.04 2.98 2.78 1peeA1 TYR 23 HD2 -0.77 0.10 -0.30 -0.04 7.15 6.13 1peeA1 TYR 23 HE2 -0.37 0.12 -0.17 -0.04 6.85 6.39 1peeA1 VAL 24 H 0.27 0.60 0.29 -0.55 8.24 8.85 1peeA1 VAL 24 HA 0.21 0.24 0.86 -0.75 4.13 4.68 1peeA1 VAL 24 HB 0.22 -0.10 0.21 -0.04 2.12 2.41 1peeA1 VAL 24 HG13 0.25 -0.01 -0.12 -0.04 0.97 1.05 1peeA1 VAL 24 HG23 0.17 0.02 -0.12 -0.04 0.95 0.98 1peeA1 THR 25 H 0.18 0.51 0.38 -0.55 8.28 8.80 1peeA1 THR 25 HA 0.04 0.06 0.83 -0.75 4.39 4.57 1peeA1 THR 25 HB -0.09 -0.04 0.07 -0.04 4.32 4.22 1peeA1 THR 25 HG23 0.10 0.04 -0.02 -0.04 1.22 1.29 1peeA1 HIS 26 H 0.26 0.28 0.24 -0.55 8.41 8.64 1peeA1 HIS 26 HA 0.12 0.40 0.84 -0.75 4.63 5.23 1peeA1 HIS 26 HB2 -0.01 -0.14 0.06 -0.04 3.26 3.13 1peeA1 HIS 26 HB3 0.12 0.08 -0.07 -0.04 3.20 3.28 1peeA1 HIS 26 HD2 -0.02 0.11 -0.15 -0.04 6.97 6.86 1peeA1 HIS 26 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.66 1peeA1 PHE 27 H 0.01 0.55 0.34 -0.55 8.34 8.69 1peeA1 PHE 27 HA 0.27 0.34 1.01 -0.75 4.62 5.49 1peeA1 PHE 27 HB2 0.06 0.01 0.08 -0.04 3.15 3.27 1peeA1 PHE 27 HB3 0.12 -0.02 -0.06 -0.04 3.06 3.05 1peeA1 PHE 27 HD2 0.06 -0.03 -0.18 -0.04 7.28 7.09 1peeA1 PHE 27 HE2 0.06 0.07 0.00 -0.04 7.38 7.47 1peeA1 PHE 27 HZ 0.07 -0.03 0.05 -0.04 7.32 7.38 1peeA1 LEU 28 H 0.06 0.58 0.34 -0.55 8.37 8.81 1peeA1 LEU 28 HA -0.25 0.18 0.96 -0.75 4.35 4.49 1peeA1 LEU 28 HB2 -1.95 -0.04 -0.04 -0.04 1.64 -0.43 1peeA1 LEU 28 HB3 -0.28 -0.10 0.18 -0.04 1.64 1.40 1peeA1 LEU 28 HG -0.72 0.03 -0.13 -0.04 1.64 0.78 1peeA1 LEU 28 HD13 -0.31 -0.01 -0.09 -0.04 0.93 0.48 1peeA1 LEU 28 HD23 -0.13 0.02 -0.17 -0.04 0.89 0.56 1peeA1 ASP 29 H 0.06 0.31 0.15 -0.55 8.40 8.37 1peeA1 ASP 29 HA 0.05 0.22 0.72 -0.75 4.63 4.87 1peeA1 ASP 29 HB2 0.25 -0.04 -0.02 -0.04 2.71 2.86 1peeA1 ASP 29 HB3 0.18 0.07 0.14 -0.04 2.70 3.05 1peeA1 LYS 30 H 0.02 0.33 0.28 -0.55 8.42 8.50 1peeA1 LYS 30 HA 0.02 0.07 0.29 -0.75 4.32 3.94 1peeA1 LYS 30 HB2 0.04 -0.01 0.14 -0.04 1.87 2.00 1peeA1 LYS 30 HB3 0.02 -0.07 0.17 -0.04 1.79 1.87 1peeA1 LYS 30 HG2 0.02 0.05 -0.09 -0.04 1.46 1.40 1peeA1 LYS 30 HG3 0.04 -0.01 0.02 -0.04 1.46 1.47 1peeA1 LYS 30 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 1peeA1 LYS 30 HD3 0.02 0.01 -0.02 -0.04 1.68 1.66 1peeA1 LYS 30 HE2 0.07 -0.03 0.01 -0.04 2.99 3.00 1peeA1 LYS 30 HE3 0.04 -0.11 0.02 -0.04 2.99 2.90 1peeA1 ASP 31 H 0.01 -0.02 -0.11 -0.55 8.40 7.74 1peeA1 ASP 31 HA 0.02 0.22 0.77 -0.75 4.63 4.88 1peeA1 ASP 31 HB2 0.01 0.00 -0.23 -0.04 2.71 2.46 1peeA1 ASP 31 HB3 0.01 -0.05 0.09 -0.04 2.70 2.70 1peeA1 PRO 32 HA 0.01 -0.07 0.39 -0.51 4.44 4.26 1peeA1 PRO 32 HB2 0.05 0.33 0.05 -0.04 2.28 2.66 1peeA1 PRO 32 HB3 0.07 -0.06 0.10 -0.04 2.02 2.08 1peeA1 PRO 32 HG2 0.04 0.05 0.06 -0.04 2.03 2.14 1peeA1 PRO 32 HG3 0.07 0.03 0.05 -0.04 2.03 2.15 1peeA1 PRO 32 HD2 0.03 0.16 0.06 -0.04 3.68 3.88 1peeA1 PRO 32 HD3 0.04 0.20 -0.29 -0.04 3.65 3.56 1peeA1 GLN 33 H 0.00 0.06 0.24 -0.55 8.47 8.23 1peeA1 GLN 33 HA 0.01 0.17 0.70 -0.75 4.36 4.48 1peeA1 GLN 33 HB2 -0.01 -0.06 0.13 -0.04 2.15 2.17 1peeA1 GLN 33 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 1peeA1 GLN 33 HG2 -0.00 -0.00 0.05 -0.04 2.40 2.41 1peeA1 GLN 33 HG3 -0.00 0.14 0.05 -0.04 2.39 2.54 1peeA1 GLN 33 HE21 -0.01 -0.03 0.11 -0.04 6.97 6.99 1peeA1 GLN 33 HE22 -0.01 0.07 0.09 -0.04 7.69 7.81 1peeA1 VAL 34 H 0.03 0.04 -0.01 -0.55 8.24 7.75 1peeA1 VAL 34 HA 0.02 0.24 0.89 -0.75 4.13 4.52 1peeA1 VAL 34 HB 0.04 -0.13 0.13 -0.04 2.12 2.12 1peeA1 VAL 34 HG13 0.02 0.01 -0.12 -0.04 0.97 0.83 1peeA1 VAL 34 HG23 0.11 0.03 -0.10 -0.04 0.95 0.95 1peeA1 THR 35 H 0.02 0.08 0.13 -0.55 8.28 7.97 1peeA1 THR 35 HA 0.05 0.29 0.84 -0.75 4.39 4.82 1peeA1 THR 35 HB 0.02 0.02 0.09 -0.04 4.32 4.41 1peeA1 THR 35 HG23 0.02 0.02 -0.11 -0.04 1.22 1.10 1peeA1 ASP 36 H 0.03 -0.07 -0.02 -0.55 8.40 7.79 1peeA1 ASP 36 HA -0.05 0.04 0.44 -0.75 4.63 4.31 1peeA1 ASP 36 HB2 0.01 -0.00 0.05 -0.04 2.71 2.73 1peeA1 ASP 36 HB3 -0.26 -0.04 -0.01 -0.04 2.70 2.36 1peeA1 GLN 37 H -0.05 0.08 0.23 -0.55 8.47 8.18 1peeA1 GLN 37 HA 0.19 0.18 0.82 -0.75 4.36 4.79 1peeA1 GLN 37 HB2 0.07 -0.04 0.14 -0.04 2.15 2.28 1peeA1 GLN 37 HB3 0.28 0.06 0.03 -0.04 2.02 2.34 1peeA1 GLN 37 HG2 0.31 0.01 0.01 -0.04 2.40 2.69 1peeA1 GLN 37 HG3 0.12 0.16 -0.15 -0.04 2.39 2.48 1peeA1 GLN 37 HE21 0.03 -0.01 0.01 -0.04 6.97 6.97 1peeA1 GLN 37 HE22 0.09 0.01 0.01 -0.04 7.69 7.76 1peeA1 TYR 38 H 0.09 0.19 0.13 -0.55 8.29 8.16 1peeA1 TYR 38 HA -0.05 0.20 1.19 -0.75 4.56 5.15 1peeA1 TYR 38 HB2 -0.20 -0.04 -0.02 -0.04 3.06 2.76 1peeA1 TYR 38 HB3 -0.12 0.13 -0.00 -0.04 2.98 2.94 1peeA1 TYR 38 HD2 -0.12 0.02 -0.32 -0.04 7.15 6.68 1peeA1 TYR 38 HE2 0.01 0.01 -0.19 -0.04 6.85 6.64 1peeA1 CYS 39 H 0.13 0.58 0.39 -0.55 8.50 9.05 1peeA1 CYS 39 HA 0.17 0.16 0.75 -0.75 4.58 4.91 1peeA1 CYS 39 HB2 0.02 -0.03 0.05 -0.04 2.97 2.97 1peeA1 CYS 39 HB3 0.10 0.01 0.07 -0.04 2.97 3.11 1peeA1 SER 40 H 0.25 0.25 0.20 -0.55 8.46 8.62 1peeA1 SER 40 HA 0.11 0.27 0.82 -0.75 4.49 4.93 1peeA1 SER 40 HB2 -0.37 -0.00 -0.16 -0.04 3.95 3.37 1peeA1 SER 40 HB3 -0.05 -0.08 -0.04 -0.04 3.93 3.72 1peeA1 SER 41 H 0.33 0.43 0.29 -0.55 8.46 8.97 1peeA1 SER 41 HA 0.08 0.24 0.66 -0.75 4.49 4.71 1peeA1 SER 41 HB2 -0.27 -0.06 0.08 -0.04 3.95 3.66 1peeA1 SER 41 HB3 0.06 -0.12 0.05 -0.04 3.93 3.87 1peeA1 PHE 42 H -0.03 0.48 0.30 -0.55 8.34 8.53 1peeA1 PHE 42 HA 0.10 0.26 0.72 -0.75 4.62 4.95 1peeA1 PHE 42 HB2 0.14 0.10 0.01 -0.04 3.15 3.36 1peeA1 PHE 42 HB3 0.08 -0.08 -0.12 -0.04 3.06 2.91 1peeA1 PHE 42 HD2 0.14 -0.04 -0.28 -0.04 7.28 7.06 1peeA1 PHE 42 HE2 0.18 -0.01 -0.21 -0.04 7.38 7.30 1peeA1 PHE 42 HZ 0.05 -0.01 -0.18 -0.04 7.32 7.14 1peeA1 THR 43 H 0.21 0.48 0.21 -0.55 8.28 8.62 1peeA1 THR 43 HA -0.17 0.24 1.05 -0.75 4.39 4.76 1peeA1 THR 43 HB -0.00 -0.12 0.30 -0.04 4.32 4.46 1peeA1 THR 43 HG23 -0.08 0.06 0.00 -0.04 1.22 1.15 1peeA1 PRO 44 HA 0.26 0.11 0.73 -0.51 4.44 5.03 1peeA1 PRO 44 HB2 0.49 -0.02 -0.16 -0.04 2.28 2.55 1peeA1 PRO 44 HB3 0.54 -0.06 -0.10 -0.04 2.02 2.36 1peeA1 PRO 44 HG2 -0.08 0.11 0.11 -0.04 2.03 2.12 1peeA1 PRO 44 HG3 -0.10 -0.02 -0.06 -0.04 2.03 1.81 1peeA1 PRO 44 HD2 -0.20 0.27 0.13 -0.04 3.68 3.84 1peeA1 PRO 44 HD3 -0.27 0.05 -0.15 -0.04 3.65 3.24 1peeA1 ARG 45 H 0.11 0.60 0.41 -0.55 8.46 9.02 1peeA1 ARG 45 HA 0.04 0.15 0.87 -0.75 4.34 4.64 1peeA1 ARG 45 HB2 -0.02 0.02 0.10 -0.04 1.90 1.96 1peeA1 ARG 45 HB3 -0.05 -0.04 0.07 -0.04 1.80 1.74 1peeA1 ARG 45 HG2 0.01 0.04 -0.37 -0.04 1.67 1.31 1peeA1 ARG 45 HG3 -0.02 0.00 -0.07 -0.04 1.67 1.54 1peeA1 ARG 45 HD2 -0.02 -0.08 -0.00 -0.04 3.22 3.08 1peeA1 ARG 45 HD3 0.03 0.16 -0.06 -0.04 3.22 3.31 1peeA1 GLU 46 H -0.28 0.27 0.22 -0.55 8.60 8.27 1peeA1 GLU 46 HA -0.36 0.35 1.01 -0.75 4.29 4.53 1peeA1 GLU 46 HB2 -1.93 0.03 -0.22 -0.04 2.09 -0.07 1peeA1 GLU 46 HB3 -0.81 -0.01 -0.00 -0.04 1.99 1.12 1peeA1 GLU 46 HG2 -0.31 0.02 -0.15 -0.04 2.34 1.86 1peeA1 GLU 46 HG3 -0.43 0.01 -0.16 -0.04 2.34 1.72 1peeA1 SER 47 H -0.17 0.50 0.16 -0.55 8.46 8.40 1peeA1 SER 47 HA -0.09 0.03 0.59 -0.75 4.49 4.27 1peeA1 SER 47 HB2 -0.07 0.12 0.04 -0.04 3.95 4.00 1peeA1 SER 47 HB3 -0.07 0.04 0.02 -0.04 3.93 3.87 1peeA1 ASP 48 H -0.05 0.17 0.13 -0.55 8.40 8.11 1peeA1 ASP 48 HA -0.02 0.04 0.34 -0.75 4.63 4.23 1peeA1 ASP 48 HB2 -0.03 0.15 0.13 -0.04 2.71 2.92 1peeA1 ASP 48 HB3 -0.02 0.03 0.22 -0.04 2.70 2.89 1peeA1 GLY 49 H -0.06 0.02 -0.19 -0.55 8.43 7.66 1peeA1 GLY 49 HA2 -0.02 -0.01 0.28 -0.51 4.01 3.76 1peeA1 GLY 49 HA3 -0.01 0.18 0.48 -0.51 4.01 4.15 1peeA1 THR 50 H -0.07 0.27 -0.41 -0.55 8.28 7.52 1peeA1 THR 50 HA -0.05 0.28 1.06 -0.75 4.39 4.92 1peeA1 THR 50 HB -0.05 0.06 0.13 -0.04 4.32 4.42 1peeA1 THR 50 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.08 1peeA1 VAL 51 H -0.13 0.59 0.24 -0.55 8.24 8.39 1peeA1 VAL 51 HA -0.22 0.31 1.03 -0.75 4.13 4.49 1peeA1 VAL 51 HB -0.44 -0.10 -0.05 -0.04 2.12 1.50 1peeA1 VAL 51 HG13 -0.25 0.02 -0.27 -0.04 0.97 0.42 1peeA1 VAL 51 HG23 -0.44 -0.02 -0.23 -0.04 0.95 0.22 1peeA1 LYS 52 H -0.06 0.54 0.29 -0.55 8.42 8.64 1peeA1 LYS 52 HA 0.05 0.38 0.83 -0.75 4.32 4.82 1peeA1 LYS 52 HB2 -0.01 -0.04 -0.01 -0.04 1.87 1.77 1peeA1 LYS 52 HB3 0.01 -0.02 0.06 -0.04 1.79 1.80 1peeA1 LYS 52 HG2 0.02 -0.04 -0.04 -0.04 1.46 1.36 1peeA1 LYS 52 HG3 0.06 0.05 0.07 -0.04 1.46 1.60 1peeA1 LYS 52 HD2 0.05 -0.05 -0.06 -0.04 1.69 1.58 1peeA1 LYS 52 HD3 0.03 0.06 0.12 -0.04 1.68 1.85 1peeA1 LYS 52 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1peeA1 LYS 52 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1peeA1 GLU 53 H 0.15 0.49 0.23 -0.55 8.60 8.92 1peeA1 GLU 53 HA 0.16 0.35 0.79 -0.75 4.29 4.83 1peeA1 GLU 53 HB2 0.41 0.01 -0.23 -0.04 2.09 2.24 1peeA1 GLU 53 HB3 0.33 -0.01 -0.12 -0.04 1.99 2.15 1peeA1 GLU 53 HG2 0.29 0.02 -0.14 -0.04 2.34 2.47 1peeA1 GLU 53 HG3 0.33 -0.07 -0.13 -0.04 2.34 2.43 1peeA1 ALA 54 H 0.11 0.35 0.21 -0.55 8.40 8.51 1peeA1 ALA 54 HA 0.20 0.14 0.92 -0.75 4.34 4.84 1peeA1 ALA 54 HB3 -0.09 0.02 0.08 -0.04 1.41 1.37 1peeA1 LEU 55 H 0.45 0.66 0.37 -0.55 8.37 9.31 1peeA1 LEU 55 HA 0.30 0.13 0.72 -0.75 4.35 4.75 1peeA1 LEU 55 HB2 0.15 -0.01 -0.26 -0.04 1.64 1.48 1peeA1 LEU 55 HB3 0.20 -0.01 -0.03 -0.04 1.64 1.76 1peeA1 LEU 55 HG 0.11 -0.00 -0.36 -0.04 1.64 1.34 1peeA1 LEU 55 HD13 -0.15 0.00 -0.13 -0.04 0.93 0.61 1peeA1 LEU 55 HD23 -0.12 -0.01 -0.21 -0.04 0.89 0.50 1peeA1 TYR 56 H 0.22 0.46 0.32 -0.55 8.29 8.74 1peeA1 TYR 56 HA -0.14 0.24 1.08 -0.75 4.56 4.99 1peeA1 TYR 56 HB2 0.15 0.01 -0.09 -0.04 3.06 3.09 1peeA1 TYR 56 HB3 0.14 0.09 0.18 -0.04 2.98 3.35 1peeA1 TYR 56 HD2 -0.02 -0.08 -0.12 -0.04 7.15 6.90 1peeA1 TYR 56 HE2 -0.05 0.04 -0.11 -0.04 6.85 6.69 1peeA1 HIS 57 H -0.84 0.65 0.37 -0.55 8.41 8.04 1peeA1 HIS 57 HA -0.37 0.31 1.05 -0.75 4.63 4.86 1peeA1 HIS 57 HB2 -2.12 -0.05 0.07 -0.04 3.26 1.11 1peeA1 HIS 57 HB3 -0.74 -0.02 -0.10 -0.04 3.20 2.30 1peeA1 HIS 57 HD2 -0.63 -0.02 -0.12 -0.04 6.97 6.16 1peeA1 HIS 57 HE1 -0.25 -0.01 -0.22 -0.04 7.75 7.22 1peeA1 TYR 58 H -0.05 0.70 0.31 -0.55 8.29 8.69 1peeA1 TYR 58 HA -0.32 0.23 0.97 -0.75 4.56 4.68 1peeA1 TYR 58 HB2 -0.11 0.10 0.00 -0.04 3.06 3.01 1peeA1 TYR 58 HB3 -0.12 -0.14 0.14 -0.04 2.98 2.82 1peeA1 TYR 58 HD2 -0.08 -0.08 -0.19 -0.04 7.15 6.76 1peeA1 TYR 58 HE2 -0.05 0.13 -0.18 -0.04 6.85 6.71 1peeA1 ASN 59 H -0.47 0.72 0.28 -0.55 8.53 8.52 1peeA1 ASN 59 HA -1.14 0.12 0.72 -0.75 4.76 3.70 1peeA1 ASN 59 HB2 -0.41 0.07 0.06 -0.04 2.88 2.57 1peeA1 ASN 59 HB3 -0.41 -0.13 0.24 -0.04 2.79 2.45 1peeA1 ASN 59 HD21 -0.18 0.01 -0.01 -0.04 7.03 6.80 1peeA1 ASN 59 HD22 -0.12 0.07 -0.04 -0.04 7.74 7.62 1peeA1 ALA 60 H -0.39 0.68 0.41 -0.55 8.40 8.56 1peeA1 ALA 60 HA -0.31 0.10 0.31 -0.75 4.34 3.69 1peeA1 ALA 60 HB3 0.01 0.06 0.07 -0.04 1.41 1.51 1peeA1 ASN 61 H -0.26 -0.03 -0.09 -0.55 8.53 7.61 1peeA1 ASN 61 HA -0.09 0.22 0.65 -0.75 4.76 4.79 1peeA1 ASN 61 HB2 -0.15 -0.14 0.11 -0.04 2.88 2.67 1peeA1 ASN 61 HB3 -0.08 0.07 -0.01 -0.04 2.79 2.73 1peeA1 ASN 61 HD21 -0.02 0.07 0.01 -0.04 7.03 7.04 1peeA1 ASN 61 HD22 -0.04 0.03 0.00 -0.04 7.74 7.70 1peeA1 LYS 62 H -0.24 -0.06 -0.07 -0.55 8.42 7.51 1peeA1 LYS 62 HA -0.10 0.20 0.71 -0.75 4.32 4.39 1peeA1 LYS 62 HB2 -0.18 -0.09 0.01 -0.04 1.87 1.57 1peeA1 LYS 62 HB3 -0.09 0.05 0.03 -0.04 1.79 1.74 1peeA1 LYS 62 HG2 -0.13 -0.09 0.01 -0.04 1.46 1.22 1peeA1 LYS 62 HG3 -0.07 0.02 -0.01 -0.04 1.46 1.36 1peeA1 LYS 62 HD2 -0.06 0.08 -0.01 -0.04 1.69 1.66 1peeA1 LYS 62 HD3 -0.08 -0.05 -0.19 -0.04 1.68 1.33 1peeA1 LYS 62 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 1peeA1 LYS 62 HE3 -0.04 0.04 -0.03 -0.04 2.99 2.92 1peeA1 LYS 63 H -0.38 0.41 -0.14 -0.55 8.42 7.75 1peeA1 LYS 63 HA -0.62 0.08 0.27 -0.75 4.32 3.30 1peeA1 LYS 63 HB2 -0.03 0.12 -0.09 -0.04 1.87 1.83 1peeA1 LYS 63 HB3 0.08 -0.06 0.12 -0.04 1.79 1.88 1peeA1 LYS 63 HG2 -0.02 0.10 -0.06 -0.04 1.46 1.44 1peeA1 LYS 63 HG3 -0.07 0.05 -0.44 -0.04 1.46 0.96 1peeA1 LYS 63 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.56 1peeA1 LYS 63 HD3 0.09 -0.05 -0.01 -0.04 1.68 1.67 1peeA1 LYS 63 HE2 0.02 -0.09 0.01 -0.04 2.99 2.89 1peeA1 LYS 63 HE3 0.05 0.06 0.04 -0.04 2.99 3.10 1peeA1 THR 64 H -0.36 0.05 0.04 -0.55 8.28 7.46 1peeA1 THR 64 HA -0.02 0.21 0.83 -0.75 4.39 4.66 1peeA1 THR 64 HB -0.02 0.04 0.02 -0.04 4.32 4.32 1peeA1 THR 64 HG23 -0.04 0.05 -0.18 -0.04 1.22 1.01 1peeA1 SER 65 H -0.01 0.22 0.20 -0.55 8.46 8.33 1peeA1 SER 65 HA -0.28 0.19 1.15 -0.75 4.49 4.80 1peeA1 SER 65 HB2 -0.75 0.06 0.05 -0.04 3.95 3.27 1peeA1 SER 65 HB3 -0.18 0.00 0.06 -0.04 3.93 3.76 1peeA1 PHE 66 H -0.73 0.50 0.35 -0.55 8.34 7.91 1peeA1 PHE 66 HA -0.37 0.19 0.84 -0.75 4.62 4.53 1peeA1 PHE 66 HB2 -0.11 0.01 0.15 -0.04 3.15 3.15 1peeA1 PHE 66 HB3 -0.14 0.01 -0.08 -0.04 3.06 2.81 1peeA1 PHE 66 HD2 -0.14 0.02 -0.25 -0.04 7.28 6.87 1peeA1 PHE 66 HE2 -0.48 -0.00 -0.17 -0.04 7.38 6.69 1peeA1 PHE 66 HZ -1.11 0.00 -0.14 -0.04 7.32 6.03 1peeA1 TYR 67 H 0.26 0.26 0.25 -0.55 8.29 8.50 1peeA1 TYR 67 HA -0.09 0.28 1.05 -0.75 4.56 5.05 1peeA1 TYR 67 HB2 -0.01 0.16 -0.13 -0.04 3.06 3.04 1peeA1 TYR 67 HB3 -0.46 0.06 -0.08 -0.04 2.98 2.46 1peeA1 TYR 67 HD2 -0.81 0.09 -0.05 -0.04 7.15 6.35 1peeA1 TYR 67 HE2 0.02 0.00 -0.05 -0.04 6.85 6.79 1peeA1 ASN 68 H 0.34 0.64 0.39 -0.55 8.53 9.35 1peeA1 ASN 68 HA 0.28 0.16 0.91 -0.75 4.76 5.35 1peeA1 ASN 68 HB2 0.17 -0.09 -0.09 -0.04 2.88 2.83 1peeA1 ASN 68 HB3 0.25 0.08 0.01 -0.04 2.79 3.09 1peeA1 ASN 68 HD21 0.16 -0.10 -0.09 -0.04 7.03 6.97 1peeA1 ASN 68 HD22 0.34 0.29 -0.07 -0.04 7.74 8.26 1peeA1 ILE 69 H 0.26 0.41 0.24 -0.55 8.25 8.61 1peeA1 ILE 69 HA 0.24 0.31 1.05 -0.75 4.18 5.02 1peeA1 ILE 69 HB 0.16 -0.13 0.12 -0.04 1.89 2.00 1peeA1 ILE 69 HG12 0.21 -0.09 -0.24 -0.04 1.49 1.33 1peeA1 ILE 69 HG13 0.11 0.03 -0.07 -0.04 1.21 1.24 1peeA1 ILE 69 HG23 0.11 0.03 -0.13 -0.04 0.93 0.90 1peeA1 ILE 69 HD13 0.16 0.08 -0.07 -0.04 0.88 1.02 1peeA1 GLY 70 H 0.25 0.58 0.28 -0.55 8.43 8.99 1peeA1 GLY 70 HA2 0.29 0.24 1.03 -0.51 4.01 5.06 1peeA1 GLY 70 HA3 0.36 -0.02 0.28 -0.51 4.01 4.12 1peeA1 GLU 71 H 0.11 0.75 0.40 -0.55 8.60 9.31 1peeA1 GLU 71 HA 0.04 0.42 0.83 -0.75 4.29 4.83 1peeA1 GLU 71 HB2 0.05 -0.05 -0.02 -0.04 2.09 2.03 1peeA1 GLU 71 HB3 0.03 -0.08 0.14 -0.04 1.99 2.04 1peeA1 GLU 71 HG2 0.00 0.00 -0.06 -0.04 2.34 2.25 1peeA1 GLU 71 HG3 0.00 0.14 0.14 -0.04 2.34 2.58 1peeA1 GLY 72 H -0.02 0.51 0.32 -0.55 8.43 8.68 1peeA1 GLY 72 HA2 0.01 0.09 0.62 -0.51 4.01 4.23 1peeA1 GLY 72 HA3 0.05 0.19 0.42 -0.51 4.01 4.16 1peeA1 LYS 73 H 0.06 0.29 0.31 -0.55 8.42 8.53 1peeA1 LYS 73 HA 0.00 0.28 1.06 -0.75 4.32 4.91 1peeA1 LYS 73 HB2 0.03 -0.08 0.18 -0.04 1.87 1.96 1peeA1 LYS 73 HB3 0.03 0.15 0.08 -0.04 1.79 2.00 1peeA1 LYS 73 HG2 0.00 -0.05 -0.15 -0.04 1.46 1.22 1peeA1 LYS 73 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 1peeA1 LYS 73 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1peeA1 LYS 73 HD3 -0.00 0.17 0.02 -0.04 1.68 1.82 1peeA1 LYS 73 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1peeA1 LYS 73 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.95 1peeA1 LEU 74 H 0.03 0.54 0.30 -0.55 8.37 8.69 1peeA1 LEU 74 HA 0.19 0.11 0.74 -0.75 4.35 4.64 1peeA1 LEU 74 HB2 0.06 -0.05 0.21 -0.04 1.64 1.81 1peeA1 LEU 74 HB3 0.11 0.20 0.14 -0.04 1.64 2.06 1peeA1 LEU 74 HG 0.06 -0.06 -0.09 -0.04 1.64 1.51 1peeA1 LEU 74 HD13 0.13 -0.02 -0.04 -0.04 0.93 0.97 1peeA1 LEU 74 HD23 0.38 0.02 -0.04 -0.04 0.89 1.20 1peeA1 GLU 75 H 0.11 0.61 0.44 -0.55 8.60 9.22 1peeA1 GLU 75 HA 0.05 0.13 0.75 -0.75 4.29 4.47 1peeA1 GLU 75 HB2 0.05 -0.03 0.11 -0.04 2.09 2.17 1peeA1 GLU 75 HB3 0.03 -0.13 0.15 -0.04 1.99 2.01 1peeA1 GLU 75 HG2 0.06 0.11 -0.01 -0.04 2.34 2.46 1peeA1 GLU 75 HG3 0.03 -0.01 -0.05 -0.04 2.34 2.26 1peeA1 SER 76 H 0.03 0.15 0.17 -0.55 8.46 8.27 1peeA1 SER 76 HA 0.03 0.12 0.51 -0.75 4.49 4.40 1peeA1 SER 76 HB2 0.02 0.02 0.11 -0.04 3.95 4.06 1peeA1 SER 76 HB3 0.02 0.02 0.14 -0.04 3.93 4.07 1peeA1 SER 77 H 0.03 -0.02 -0.36 -0.55 8.46 7.57 1peeA1 SER 77 HA 0.02 0.12 0.38 -0.75 4.49 4.25 1peeA1 SER 77 HB2 0.01 0.05 -0.00 -0.04 3.95 3.97 1peeA1 SER 77 HB3 0.01 -0.00 0.03 -0.04 3.93 3.93 1peeA1 GLY 78 H 0.05 0.31 -0.23 -0.55 8.43 8.01 1peeA1 GLY 78 HA2 0.05 0.04 0.21 -0.51 4.01 3.81 1peeA1 GLY 78 HA3 0.03 0.14 0.75 -0.51 4.01 4.43 1peeA1 LEU 79 H 0.03 0.23 0.02 -0.55 8.37 8.09 1peeA1 LEU 79 HA 0.14 0.13 0.56 -0.75 4.35 4.42 1peeA1 LEU 79 HB2 -0.02 0.06 0.15 -0.04 1.64 1.79 1peeA1 LEU 79 HB3 -0.14 -0.05 0.22 -0.04 1.64 1.63 1peeA1 LEU 79 HG -0.07 0.02 -0.06 -0.04 1.64 1.49 1peeA1 LEU 79 HD13 0.24 0.01 -0.11 -0.04 0.93 1.02 1peeA1 LEU 79 HD23 -0.00 -0.01 -0.16 -0.04 0.89 0.68 1peeA1 GLN 80 H 0.14 0.55 0.25 -0.55 8.47 8.87 1peeA1 GLN 80 HA -0.08 0.32 0.93 -0.75 4.36 4.77 1peeA1 GLN 80 HB2 -0.01 0.00 -0.24 -0.04 2.15 1.86 1peeA1 GLN 80 HB3 0.03 -0.11 -0.06 -0.04 2.02 1.83 1peeA1 GLN 80 HG2 -0.00 -0.04 -0.27 -0.04 2.40 2.04 1peeA1 GLN 80 HG3 -0.05 0.08 -0.14 -0.04 2.39 2.24 1peeA1 GLN 80 HE21 -0.02 0.15 -0.07 -0.04 6.97 6.98 1peeA1 GLN 80 HE22 -0.03 -0.02 -0.20 -0.04 7.69 7.40 1peeA1 TYR 81 H -0.27 0.67 0.29 -0.55 8.29 8.43 1peeA1 TYR 81 HA 0.03 0.16 0.77 -0.75 4.56 4.76 1peeA1 TYR 81 HB2 0.04 0.02 -0.22 -0.04 3.06 2.87 1peeA1 TYR 81 HB3 0.09 0.02 -0.27 -0.04 2.98 2.78 1peeA1 TYR 81 HD2 0.11 -0.02 -0.39 -0.04 7.15 6.81 1peeA1 TYR 81 HE2 0.27 -0.00 -0.23 -0.04 6.85 6.84 1peeA1 THR 82 H 0.08 0.25 0.23 -0.55 8.28 8.29 1peeA1 THR 82 HA -0.07 0.28 1.09 -0.75 4.39 4.94 1peeA1 THR 82 HB 0.01 -0.03 0.17 -0.04 4.32 4.44 1peeA1 THR 82 HG23 -0.02 0.01 -0.20 -0.04 1.22 0.97 1peeA1 ALA 83 H -0.30 0.68 0.34 -0.55 8.40 8.58 1peeA1 ALA 83 HA -0.05 0.26 0.72 -0.75 4.34 4.53 1peeA1 ALA 83 HB3 -0.58 -0.03 -0.11 -0.04 1.41 0.65 1peeA1 LYS 84 H -0.01 0.42 0.42 -0.55 8.42 8.70 1peeA1 LYS 84 HA 0.03 0.24 0.94 -0.75 4.32 4.78 1peeA1 LYS 84 HB2 -0.07 -0.06 0.32 -0.04 1.87 2.02 1peeA1 LYS 84 HB3 -0.03 0.05 0.24 -0.04 1.79 2.01 1peeA1 LYS 84 HG2 0.00 0.09 0.23 -0.04 1.46 1.74 1peeA1 LYS 84 HG3 0.00 -0.09 0.03 -0.04 1.46 1.36 1peeA1 LYS 84 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 1peeA1 LYS 84 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.54 1peeA1 LYS 84 HE2 -0.03 0.20 0.11 -0.04 2.99 3.22 1peeA1 LYS 84 HE3 -0.01 -0.04 0.04 -0.04 2.99 2.94 1peeA1 TYR 85 H -0.24 0.21 0.25 -0.55 8.29 7.97 1peeA1 TYR 85 HA 0.11 0.24 0.98 -0.75 4.56 5.14 1peeA1 TYR 85 HB2 0.19 0.07 -0.17 -0.04 3.06 3.11 1peeA1 TYR 85 HB3 0.31 -0.01 -0.34 -0.04 2.98 2.91 1peeA1 TYR 85 HD2 0.16 0.08 -0.34 -0.04 7.15 7.02 1peeA1 TYR 85 HE2 0.06 -0.00 -0.23 -0.04 6.85 6.64 1peeA1 LYS 86 H 0.21 0.60 0.36 -0.55 8.42 9.04 1peeA1 LYS 86 HA 0.07 0.20 0.60 -0.75 4.32 4.43 1peeA1 LYS 86 HB2 0.15 -0.08 0.06 -0.04 1.87 1.95 1peeA1 LYS 86 HB3 0.09 0.11 0.11 -0.04 1.79 2.07 1peeA1 LYS 86 HG2 0.06 -0.20 0.03 -0.04 1.46 1.31 1peeA1 LYS 86 HG3 0.10 0.10 0.09 -0.04 1.46 1.71 1peeA1 LYS 86 HD2 0.06 0.03 0.03 -0.04 1.69 1.77 1peeA1 LYS 86 HD3 0.04 -0.05 0.05 -0.04 1.68 1.68 1peeA1 LYS 86 HE2 0.07 0.02 -0.02 -0.04 2.99 3.02 1peeA1 LYS 86 HE3 0.07 0.03 -0.03 -0.04 2.99 3.02 1peeA1 THR 87 H 0.10 0.64 0.36 -0.55 8.28 8.83 1peeA1 THR 87 HA 0.19 0.25 1.00 -0.75 4.39 5.08 1peeA1 THR 87 HB 0.07 -0.16 0.25 -0.04 4.32 4.44 1peeA1 THR 87 HG23 0.07 0.02 0.02 -0.04 1.22 1.29 1peeA1 VAL 88 H 0.21 0.62 0.25 -0.55 8.24 8.77 1peeA1 VAL 88 HA 0.11 0.22 0.96 -0.75 4.13 4.67 1peeA1 VAL 88 HB 0.15 -0.07 -0.25 -0.04 2.12 1.91 1peeA1 VAL 88 HG13 0.15 -0.02 -0.45 -0.04 0.97 0.60 1peeA1 VAL 88 HG23 0.34 0.03 -0.33 -0.04 0.95 0.95 1peeA1 ASP 89 H 0.07 0.35 0.16 -0.55 8.40 8.44 1peeA1 ASP 89 HA 0.07 0.24 0.86 -0.75 4.63 5.04 1peeA1 ASP 89 HB2 0.01 -0.02 0.20 -0.04 2.71 2.85 1peeA1 ASP 89 HB3 0.04 0.10 0.08 -0.04 2.70 2.88 1peeA1 LYS 90 H -0.21 0.20 0.14 -0.55 8.42 7.99 1peeA1 LYS 90 HA -1.17 0.14 0.20 -0.75 4.32 2.73 1peeA1 LYS 90 HB2 -0.19 0.01 0.09 -0.04 1.87 1.74 1peeA1 LYS 90 HB3 -0.37 0.04 0.10 -0.04 1.79 1.51 1peeA1 LYS 90 HG2 -0.04 -0.04 0.05 -0.04 1.46 1.39 1peeA1 LYS 90 HG3 -0.03 0.04 -0.18 -0.04 1.46 1.25 1peeA1 LYS 90 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.67 1peeA1 LYS 90 HD3 0.09 0.02 0.02 -0.04 1.68 1.77 1peeA1 LYS 90 HE2 0.04 -0.00 0.00 -0.04 2.99 2.99 1peeA1 LYS 90 HE3 0.04 0.01 -0.02 -0.04 2.99 2.97 1peeA1 LYS 91 H -0.04 -0.04 -0.48 -0.55 8.42 7.30 1peeA1 LYS 91 HA 0.03 0.22 0.63 -0.75 4.32 4.45 1peeA1 LYS 91 HB2 0.01 -0.11 -0.02 -0.04 1.87 1.72 1peeA1 LYS 91 HB3 0.02 0.07 0.10 -0.04 1.79 1.93 1peeA1 LYS 91 HG2 0.00 -0.06 -0.04 -0.04 1.46 1.33 1peeA1 LYS 91 HG3 0.01 0.05 -0.01 -0.04 1.46 1.47 1peeA1 LYS 91 HD2 0.02 0.08 -0.04 -0.04 1.69 1.71 1peeA1 LYS 91 HD3 0.01 -0.07 -0.38 -0.04 1.68 1.20 1peeA1 LYS 91 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.89 1peeA1 LYS 91 HE3 0.02 0.02 -0.03 -0.04 2.99 2.95 1peeA1 LYS 92 H 0.09 0.48 -0.31 -0.55 8.42 8.12 1peeA1 LYS 92 HA 0.18 0.07 0.14 -0.75 4.32 3.96 1peeA1 LYS 92 HB2 0.02 0.24 -0.06 -0.04 1.87 2.02 1peeA1 LYS 92 HB3 0.04 -0.05 0.11 -0.04 1.79 1.86 1peeA1 LYS 92 HG2 0.11 -0.02 -0.10 -0.04 1.46 1.40 1peeA1 LYS 92 HG3 -0.02 0.02 -0.28 -0.04 1.46 1.14 1peeA1 LYS 92 HD2 -0.12 0.01 -0.07 -0.04 1.69 1.46 1peeA1 LYS 92 HD3 -0.11 -0.06 -0.05 -0.04 1.68 1.41 1peeA1 LYS 92 HE2 -0.38 -0.04 -0.03 -0.04 2.99 2.51 1peeA1 LYS 92 HE3 -1.20 -0.07 -0.05 -0.04 2.99 1.64 1peeA1 ALA 93 H 0.04 -0.09 -0.40 -0.55 8.40 7.41 1peeA1 ALA 93 HA 0.04 0.13 0.54 -0.75 4.34 4.29 1peeA1 ALA 93 HB3 0.03 0.01 -0.00 -0.04 1.41 1.40 1peeA1 VAL 94 H 0.04 0.15 0.15 -0.55 8.24 8.02 1peeA1 VAL 94 HA 0.07 0.14 0.58 -0.75 4.13 4.16 1peeA1 VAL 94 HB 0.03 -0.02 0.12 -0.04 2.12 2.21 1peeA1 VAL 94 HG13 0.04 0.01 -0.32 -0.04 0.97 0.66 1peeA1 VAL 94 HG23 0.05 0.01 0.00 -0.04 0.95 0.98 1peeA1 LEU 95 H 0.07 0.62 0.45 -0.55 8.37 8.96 1peeA1 LEU 95 HA 0.03 0.08 0.62 -0.75 4.35 4.33 1peeA1 LEU 95 HB2 0.06 0.03 -0.01 -0.04 1.64 1.68 1peeA1 LEU 95 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.60 1peeA1 LEU 95 HG 0.07 0.02 -0.12 -0.04 1.64 1.57 1peeA1 LEU 95 HD13 0.08 -0.00 -0.21 -0.04 0.93 0.75 1peeA1 LEU 95 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 1peeA1 LYS 96 H 0.05 0.39 0.30 -0.55 8.42 8.60 1peeA1 LYS 96 HA 0.01 0.11 0.69 -0.75 4.32 4.38 1peeA1 LYS 96 HB2 0.02 -0.09 0.14 -0.04 1.87 1.90 1peeA1 LYS 96 HB3 -0.01 0.13 0.09 -0.04 1.79 1.96 1peeA1 LYS 96 HG2 -0.00 0.05 0.05 -0.04 1.46 1.52 1peeA1 LYS 96 HG3 0.01 -0.06 -0.42 -0.04 1.46 0.95 1peeA1 LYS 96 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 1peeA1 LYS 96 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 1peeA1 LYS 96 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.94 1peeA1 LYS 96 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.87 1peeA1 GLU 97 H 0.00 0.13 0.10 -0.55 8.60 8.29 1peeA1 GLU 97 HA 0.02 0.02 0.68 -0.75 4.29 4.26 1peeA1 GLU 97 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 1peeA1 GLU 97 HB3 -0.00 0.05 0.16 -0.04 1.99 2.16 1peeA1 GLU 97 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 1peeA1 GLU 97 HG3 0.00 0.02 0.04 -0.04 2.34 2.37 1peeA1 ALA 98 H -0.00 0.05 0.08 -0.55 8.40 7.98 1peeA1 ALA 98 HA -0.14 0.26 0.54 -0.75 4.34 4.25 1peeA1 ALA 98 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.35 1peeA1 ASP 99 H -0.17 0.13 0.24 -0.55 8.40 8.05 1peeA1 ASP 99 HA -0.05 0.25 0.80 -0.75 4.63 4.88 1peeA1 ASP 99 HB2 -0.05 -0.12 0.25 -0.04 2.71 2.75 1peeA1 ASP 99 HB3 -0.07 0.16 -0.03 -0.04 2.70 2.73 1peeA1 GLU 100 H -0.04 0.12 0.20 -0.55 8.60 8.33 1peeA1 GLU 100 HA -0.03 0.32 0.94 -0.75 4.29 4.76 1peeA1 GLU 100 HB2 -0.02 0.01 -0.04 -0.04 2.09 2.00 1peeA1 GLU 100 HB3 -0.02 -0.01 0.08 -0.04 1.99 2.00 1peeA1 GLU 100 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1peeA1 GLU 100 HG3 -0.01 0.00 0.13 -0.04 2.34 2.42 1peeA1 LYS 101 H -0.05 -0.05 0.06 -0.55 8.42 7.83 1peeA1 LYS 101 HA -0.02 0.26 0.93 -0.75 4.32 4.74 1peeA1 LYS 101 HB2 -0.01 -0.06 0.13 -0.04 1.87 1.89 1peeA1 LYS 101 HB3 -0.02 0.03 0.06 -0.04 1.79 1.82 1peeA1 LYS 101 HG2 -0.05 -0.12 0.15 -0.04 1.46 1.41 1peeA1 LYS 101 HG3 -0.03 0.05 -0.03 -0.04 1.46 1.40 1peeA1 LYS 101 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 1peeA1 LYS 101 HD3 -0.02 0.00 0.03 -0.04 1.68 1.65 1peeA1 LYS 101 HE2 -0.04 0.02 0.03 -0.04 2.99 2.97 1peeA1 LYS 101 HE3 -0.03 0.04 0.02 -0.04 2.99 2.98 1peeA1 ASN 102 H -0.08 -0.03 -0.01 -0.55 8.53 7.87 1peeA1 ASN 102 HA 0.03 0.34 0.93 -0.75 4.76 5.31 1peeA1 ASN 102 HB2 -0.25 -0.10 0.20 -0.04 2.88 2.69 1peeA1 ASN 102 HB3 -0.06 0.08 0.05 -0.04 2.79 2.81 1peeA1 ASN 102 HD21 -0.04 0.04 -0.01 -0.04 7.03 6.98 1peeA1 ASN 102 HD22 -0.09 -0.09 0.06 -0.04 7.74 7.58 1peeA1 SER 103 H 0.13 0.56 0.37 -0.55 8.46 8.97 1peeA1 SER 103 HA 0.23 0.18 0.69 -0.75 4.49 4.84 1peeA1 SER 103 HB2 0.00 0.05 0.02 -0.04 3.95 3.98 1peeA1 SER 103 HB3 0.02 0.02 -0.29 -0.04 3.93 3.63 1peeA1 TYR 104 H -0.12 0.52 0.34 -0.55 8.29 8.49 1peeA1 TYR 104 HA -0.00 0.30 0.78 -0.75 4.56 4.88 1peeA1 TYR 104 HB2 -0.09 -0.00 -0.09 -0.04 3.06 2.84 1peeA1 TYR 104 HB3 -0.07 -0.02 -0.00 -0.04 2.98 2.85 1peeA1 TYR 104 HD2 -0.08 -0.00 -0.26 -0.04 7.15 6.76 1peeA1 TYR 104 HE2 0.08 0.00 -0.22 -0.04 6.85 6.68 1peeA1 THR 105 H 0.04 0.60 0.34 -0.55 8.28 8.71 1peeA1 THR 105 HA -0.08 0.24 1.14 -0.75 4.39 4.93 1peeA1 THR 105 HB 0.00 -0.05 0.17 -0.04 4.32 4.40 1peeA1 THR 105 HG23 -0.03 -0.01 -0.27 -0.04 1.22 0.87 1peeA1 LEU 106 H -0.29 0.72 0.31 -0.55 8.37 8.57 1peeA1 LEU 106 HA -0.14 0.37 1.05 -0.75 4.35 4.88 1peeA1 LEU 106 HB2 -0.07 -0.04 -0.10 -0.04 1.64 1.38 1peeA1 LEU 106 HB3 -0.94 -0.03 0.04 -0.04 1.64 0.67 1peeA1 LEU 106 HG -0.14 0.10 -0.08 -0.04 1.64 1.48 1peeA1 LEU 106 HD13 0.01 -0.01 -0.19 -0.04 0.93 0.69 1peeA1 LEU 106 HD23 -0.17 -0.01 -0.39 -0.04 0.89 0.28 1peeA1 THR 107 H -0.10 0.69 0.37 -0.55 8.28 8.70 1peeA1 THR 107 HA -0.13 0.19 1.00 -0.75 4.39 4.70 1peeA1 THR 107 HB -0.01 -0.07 0.01 -0.04 4.32 4.21 1peeA1 THR 107 HG23 -0.04 0.01 -0.41 -0.04 1.22 0.74 1peeA1 VAL 108 H -0.15 0.64 0.29 -0.55 8.24 8.48 1peeA1 VAL 108 HA -0.19 0.11 0.84 -0.75 4.13 4.13 1peeA1 VAL 108 HB -0.25 -0.00 0.20 -0.04 2.12 2.03 1peeA1 VAL 108 HG13 -0.25 -0.01 -0.15 -0.04 0.97 0.51 1peeA1 VAL 108 HG23 -0.88 0.01 -0.13 -0.04 0.95 -0.08 1peeA1 LEU 109 H -0.06 0.65 0.50 -0.55 8.37 8.91 1peeA1 LEU 109 HA -0.02 0.11 0.83 -0.75 4.35 4.51 1peeA1 LEU 109 HB2 0.03 -0.00 -0.02 -0.04 1.64 1.61 1peeA1 LEU 109 HB3 0.02 0.02 0.04 -0.04 1.64 1.68 1peeA1 LEU 109 HG 0.04 -0.01 -0.14 -0.04 1.64 1.49 1peeA1 LEU 109 HD13 0.21 -0.00 -0.13 -0.04 0.93 0.97 1peeA1 LEU 109 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 1peeA1 GLU 110 H -0.06 0.38 0.30 -0.55 8.60 8.67 1peeA1 GLU 110 HA -0.02 0.13 0.34 -0.75 4.29 3.98 1peeA1 GLU 110 HB2 -0.02 0.20 -0.01 -0.04 2.09 2.22 1peeA1 GLU 110 HB3 -0.03 -0.13 -0.01 -0.04 1.99 1.78 1peeA1 GLU 110 HG2 -0.01 0.01 -0.18 -0.04 2.34 2.11 1peeA1 GLU 110 HG3 -0.01 -0.07 -0.22 -0.04 2.34 1.99 1peeA1 ALA 111 H 0.01 0.28 0.07 -0.55 8.40 8.22 1peeA1 ALA 111 HA 0.01 0.21 0.75 -0.75 4.34 4.56 1peeA1 ALA 111 HB3 0.10 0.05 -0.09 -0.04 1.41 1.43 1peeA1 ASP 112 H 0.13 0.67 0.29 -0.55 8.40 8.94 1peeA1 ASP 112 HA 0.10 0.19 0.64 -0.75 4.63 4.80 1peeA1 ASP 112 HB2 0.06 -0.02 0.24 -0.04 2.71 2.95 1peeA1 ASP 112 HB3 0.05 0.07 -0.06 -0.04 2.70 2.72 1peeA1 ASP 113 H 0.09 0.11 0.19 -0.55 8.40 8.24 1peeA1 ASP 113 HA 0.14 0.19 0.41 -0.75 4.63 4.62 1peeA1 ASP 113 HB2 0.07 -0.07 0.14 -0.04 2.71 2.81 1peeA1 ASP 113 HB3 0.07 0.07 0.11 -0.04 2.70 2.90 1peeA1 SER 114 H 0.14 -0.15 -0.20 -0.55 8.46 7.71 1peeA1 SER 114 HA 0.24 0.32 0.96 -0.75 4.49 5.25 1peeA1 SER 114 HB2 0.10 0.04 0.10 -0.04 3.95 4.14 1peeA1 SER 114 HB3 0.09 0.01 -0.06 -0.04 3.93 3.92 1peeA1 SER 115 H 0.20 0.10 0.01 -0.55 8.46 8.22 1peeA1 SER 115 HA 0.23 0.40 1.03 -0.75 4.49 5.40 1peeA1 SER 115 HB2 0.04 -0.17 -0.00 -0.04 3.95 3.77 1peeA1 SER 115 HB3 0.02 0.16 0.17 -0.04 3.93 4.24 1peeA1 ALA 116 H -0.22 0.56 0.41 -0.55 8.40 8.59 1peeA1 ALA 116 HA -0.15 0.03 0.47 -0.75 4.34 3.94 1peeA1 ALA 116 HB3 -0.69 0.05 0.04 -0.04 1.41 0.78 1peeA1 LEU 117 H -0.11 0.51 0.32 -0.55 8.37 8.55 1peeA1 LEU 117 HA -0.02 0.29 0.98 -0.75 4.35 4.85 1peeA1 LEU 117 HB2 -0.03 -0.02 0.01 -0.04 1.64 1.56 1peeA1 LEU 117 HB3 -0.01 -0.09 0.10 -0.04 1.64 1.59 1peeA1 LEU 117 HG 0.13 0.02 -0.27 -0.04 1.64 1.47 1peeA1 LEU 117 HD13 0.16 0.03 -0.12 -0.04 0.93 0.95 1peeA1 LEU 117 HD23 0.02 0.00 -0.25 -0.04 0.89 0.63 1peeA1 VAL 118 H 0.04 0.65 0.35 -0.55 8.24 8.74 1peeA1 VAL 118 HA -0.03 0.16 1.15 -0.75 4.13 4.66 1peeA1 VAL 118 HB -0.08 0.09 0.04 -0.04 2.12 2.12 1peeA1 VAL 118 HG13 -0.11 -0.03 -0.22 -0.04 0.97 0.56 1peeA1 VAL 118 HG23 0.00 0.00 -0.18 -0.04 0.95 0.73 1peeA1 HIS 119 H 0.01 0.65 0.41 -0.55 8.41 8.94 1peeA1 HIS 119 HA -0.21 0.29 1.10 -0.75 4.63 5.05 1peeA1 HIS 119 HB2 -0.28 0.01 0.02 -0.04 3.26 2.97 1peeA1 HIS 119 HB3 -0.15 -0.01 0.09 -0.04 3.20 3.09 1peeA1 HIS 119 HD2 -1.54 -0.00 -0.10 -0.04 6.97 5.28 1peeA1 HIS 119 HE1 -0.13 0.00 -0.13 -0.04 7.75 7.45 1peeA1 ILE 120 H -0.89 0.58 0.32 -0.55 8.25 7.71 1peeA1 ILE 120 HA -0.23 0.38 1.01 -0.75 4.18 4.59 1peeA1 ILE 120 HB -0.27 -0.04 0.03 -0.04 1.89 1.57 1peeA1 ILE 120 HG12 -0.16 0.02 -0.21 -0.04 1.49 1.10 1peeA1 ILE 120 HG13 -0.19 -0.09 -0.72 -0.04 1.21 0.18 1peeA1 ILE 120 HG23 -0.15 -0.01 -0.28 -0.04 0.93 0.44 1peeA1 ILE 120 HD13 -0.24 -0.00 -0.22 -0.04 0.88 0.37 1peeA1 CYS 121 H -0.13 0.58 0.31 -0.55 8.50 8.71 1peeA1 CYS 121 HA -0.14 0.30 1.10 -0.75 4.58 5.09 1peeA1 CYS 121 HB2 0.07 -0.01 0.12 -0.04 2.97 3.11 1peeA1 CYS 121 HB3 0.01 -0.02 0.21 -0.04 2.97 3.13 1peeA1 LEU 122 H -0.06 0.65 0.31 -0.55 8.37 8.73 1peeA1 LEU 122 HA 0.06 0.18 0.87 -0.75 4.35 4.72 1peeA1 LEU 122 HB2 -0.08 -0.02 -0.03 -0.04 1.64 1.46 1peeA1 LEU 122 HB3 -0.05 -0.08 0.17 -0.04 1.64 1.63 1peeA1 LEU 122 HG 0.00 0.02 -0.21 -0.04 1.64 1.41 1peeA1 LEU 122 HD13 -0.00 0.05 -0.05 -0.04 0.93 0.88 1peeA1 LEU 122 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.61 1peeA1 ARG 123 H 0.08 0.74 0.47 -0.55 8.46 9.20 1peeA1 ARG 123 HA 0.02 0.09 1.08 -0.75 4.34 4.77 1peeA1 ARG 123 HB2 0.04 -0.03 0.03 -0.04 1.90 1.90 1peeA1 ARG 123 HB3 0.02 0.17 -0.05 -0.04 1.80 1.91 1peeA1 ARG 123 HG2 0.01 -0.02 -0.25 -0.04 1.67 1.37 1peeA1 ARG 123 HG3 0.02 -0.03 -0.39 -0.04 1.67 1.24 1peeA1 ARG 123 HD2 0.01 -0.02 -0.14 -0.04 3.22 3.03 1peeA1 ARG 123 HD3 0.01 0.11 -0.18 -0.04 3.22 3.12 1peeA1 GLU 124 H 0.01 0.72 0.21 -0.55 8.60 9.00 1peeA1 GLU 124 HA 0.02 0.21 0.72 -0.75 4.29 4.50 1peeA1 GLU 124 HB2 0.03 0.02 -0.04 -0.04 2.09 2.06 1peeA1 GLU 124 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 1peeA1 GLU 124 HG2 -0.00 -0.02 -0.20 -0.04 2.34 2.08 1peeA1 GLU 124 HG3 0.00 -0.06 -0.05 -0.04 2.34 2.20 1peeA1 GLY 125 H 0.00 0.55 0.23 -0.55 8.43 8.66 1peeA1 GLY 125 HA2 -0.00 0.05 0.42 -0.51 4.01 3.96 1peeA1 GLY 125 HA3 -0.00 -0.05 0.46 -0.51 4.01 3.91 1peeA1 SER 126 H -0.00 0.09 0.24 -0.55 8.46 8.24 1peeA1 SER 126 HA 0.00 0.11 0.30 -0.75 4.49 4.14 1peeA1 SER 126 HB2 -0.00 0.02 0.16 -0.04 3.95 4.08 1peeA1 SER 126 HB3 -0.00 -0.04 0.11 -0.04 3.93 3.96 1peeA1 LYS 127 H 0.00 0.55 -0.27 -0.55 8.42 8.15 1peeA1 LYS 127 HA 0.00 0.15 0.77 -0.75 4.32 4.49 1peeA1 LYS 127 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 1peeA1 LYS 127 HB3 -0.00 0.13 -0.09 -0.04 1.79 1.80 1peeA1 LYS 127 HG2 -0.00 -0.08 -0.01 -0.04 1.46 1.33 1peeA1 LYS 127 HG3 -0.00 0.02 -0.02 -0.04 1.46 1.41 1peeA1 LYS 127 HD2 -0.00 0.09 -0.04 -0.04 1.69 1.70 1peeA1 LYS 127 HD3 -0.00 0.02 -0.59 -0.04 1.68 1.07 1peeA1 LYS 127 HE2 -0.00 -0.07 -0.04 -0.04 2.99 2.84 1peeA1 LYS 127 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 1peeA1 ASP 128 H 0.00 0.26 0.21 -0.55 8.40 8.33 1peeA1 ASP 128 HA 0.00 0.08 0.83 -0.75 4.63 4.80 1peeA1 ASP 128 HB2 0.00 0.27 0.15 -0.04 2.71 3.10 1peeA1 ASP 128 HB3 -0.00 -0.07 -0.07 -0.04 2.70 2.51 1peeA1 LEU 129 H -0.01 0.66 0.39 -0.55 8.37 8.86 1peeA1 LEU 129 HA -0.01 0.18 0.63 -0.75 4.35 4.39 1peeA1 LEU 129 HB2 -0.02 -0.01 -0.05 -0.04 1.64 1.52 1peeA1 LEU 129 HB3 -0.03 -0.05 -0.04 -0.04 1.64 1.49 1peeA1 LEU 129 HG 0.00 -0.02 -0.16 -0.04 1.64 1.43 1peeA1 LEU 129 HD13 -0.00 -0.02 -0.17 -0.04 0.93 0.70 1peeA1 LEU 129 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 1peeA1 GLY 130 H -0.03 0.35 0.18 -0.55 8.43 8.38 1peeA1 GLY 130 HA2 -0.04 0.14 0.72 -0.51 4.01 4.32 1peeA1 GLY 130 HA3 -0.06 -0.00 0.14 -0.51 4.01 3.57 1peeA1 ASP 131 H -0.04 0.18 0.17 -0.55 8.40 8.16 1peeA1 ASP 131 HA -0.16 0.27 0.98 -0.75 4.63 4.96 1peeA1 ASP 131 HB2 0.00 0.01 0.00 -0.04 2.71 2.69 1peeA1 ASP 131 HB3 0.00 -0.06 0.19 -0.04 2.70 2.79 1peeA1 LEU 132 H -0.43 0.62 0.33 -0.55 8.37 8.34 1peeA1 LEU 132 HA -0.04 0.33 1.01 -0.75 4.35 4.89 1peeA1 LEU 132 HB2 -0.13 -0.05 -0.27 -0.04 1.64 1.14 1peeA1 LEU 132 HB3 -0.19 -0.03 0.04 -0.04 1.64 1.41 1peeA1 LEU 132 HG 0.01 0.06 -0.24 -0.04 1.64 1.43 1peeA1 LEU 132 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.72 1peeA1 LEU 132 HD23 -0.16 -0.01 -0.16 -0.04 0.89 0.51 1peeA1 TYR 133 H 0.14 0.46 0.35 -0.55 8.29 8.69 1peeA1 TYR 133 HA 0.06 0.30 1.07 -0.75 4.56 5.24 1peeA1 TYR 133 HB2 -0.10 -0.07 0.18 -0.04 3.06 3.03 1peeA1 TYR 133 HB3 0.25 0.01 -0.01 -0.04 2.98 3.19 1peeA1 TYR 133 HD2 0.05 0.03 -0.05 -0.04 7.15 7.14 1peeA1 TYR 133 HE2 0.03 0.02 -0.07 -0.04 6.85 6.78 1peeA1 THR 134 H 0.18 0.70 0.29 -0.55 8.28 8.91 1peeA1 THR 134 HA 0.33 0.30 1.14 -0.75 4.39 5.40 1peeA1 THR 134 HB 0.16 0.05 -0.02 -0.04 4.32 4.47 1peeA1 THR 134 HG23 0.07 -0.01 -0.28 -0.04 1.22 0.95 1peeA1 VAL 135 H 0.27 0.50 0.33 -0.55 8.24 8.79 1peeA1 VAL 135 HA 0.03 0.27 1.05 -0.75 4.13 4.72 1peeA1 VAL 135 HB 0.19 -0.11 0.24 -0.04 2.12 2.39 1peeA1 VAL 135 HG13 0.01 0.01 -0.04 -0.04 0.97 0.90 1peeA1 VAL 135 HG23 -0.19 0.01 -0.01 -0.04 0.95 0.72 1peeA1 LEU 136 H -0.07 0.58 0.40 -0.55 8.37 8.73 1peeA1 LEU 136 HA 0.14 0.33 0.97 -0.75 4.35 5.03 1peeA1 LEU 136 HB2 -0.69 -0.11 0.08 -0.04 1.64 0.88 1peeA1 LEU 136 HB3 -0.12 0.07 -0.05 -0.04 1.64 1.50 1peeA1 LEU 136 HG -0.12 0.03 -0.35 -0.04 1.64 1.15 1peeA1 LEU 136 HD13 -0.46 0.00 -0.18 -0.04 0.93 0.25 1peeA1 LEU 136 HD23 0.20 0.02 -0.37 -0.04 0.89 0.69 1peeA1 THR 137 H 0.27 0.54 0.41 -0.55 8.28 8.95 1peeA1 THR 137 HA 0.27 0.28 0.89 -0.75 4.39 5.07 1peeA1 THR 137 HB 0.11 -0.07 0.17 -0.04 4.32 4.49 1peeA1 THR 137 HG23 0.10 0.03 -0.29 -0.04 1.22 1.03 1peeA1 HIS 138 H 0.11 0.27 0.26 -0.55 8.41 8.51 1peeA1 HIS 138 HA -0.09 0.42 0.85 -0.75 4.63 5.06 1peeA1 HIS 138 HB2 -0.08 -0.06 0.18 -0.04 3.26 3.26 1peeA1 HIS 138 HB3 -0.16 -0.06 0.16 -0.04 3.20 3.09 1peeA1 HIS 138 HD2 -0.11 0.04 0.15 -0.04 6.97 7.00 1peeA1 HIS 138 HE1 -1.74 0.27 -0.18 -0.04 7.75 6.07 1peeA1 GLN 139 H 0.07 0.09 -0.07 -0.55 8.47 8.02 1peeA1 GLN 139 HA -0.22 0.18 0.70 -0.75 4.36 4.28 1peeA1 GLN 139 HB2 -0.07 -0.04 -0.03 -0.04 2.15 1.96 1peeA1 GLN 139 HB3 -0.14 0.03 0.06 -0.04 2.02 1.93 1peeA1 GLN 139 HG2 -0.04 0.01 -0.04 -0.04 2.40 2.29 1peeA1 GLN 139 HG3 -0.02 0.20 -0.21 -0.04 2.39 2.32 1peeA1 GLN 139 HE21 0.05 0.01 -0.01 -0.04 6.97 6.98 1peeA1 GLN 139 HE22 -0.01 0.10 -0.11 -0.04 7.69 7.63 1peeA1 LYS 140 H -0.85 0.15 0.05 -0.55 8.42 7.21 1peeA1 LYS 140 HA -0.48 -0.00 0.45 -0.75 4.32 3.54 1peeA1 LYS 140 HB2 -0.79 0.00 0.07 -0.04 1.87 1.11 1peeA1 LYS 140 HB3 -0.31 0.02 0.09 -0.04 1.79 1.55 1peeA1 LYS 140 HG2 -0.06 0.04 -0.20 -0.04 1.46 1.21 1peeA1 LYS 140 HG3 0.02 -0.02 -0.03 -0.04 1.46 1.39 1peeA1 LYS 140 HD2 0.10 -0.05 -0.05 -0.04 1.69 1.65 1peeA1 LYS 140 HD3 -0.03 0.01 -0.05 -0.04 1.68 1.57 1peeA1 LYS 140 HE2 0.22 -0.03 -0.09 -0.04 2.99 3.05 1peeA1 LYS 140 HE3 0.09 0.07 -0.06 -0.04 2.99 3.05 1peeA1 ASP 141 H -0.06 0.12 0.15 -0.55 8.40 8.06 1peeA1 ASP 141 HA -0.01 0.01 0.32 -0.75 4.63 4.20 1peeA1 ASP 141 HB2 -0.04 0.17 -0.31 -0.04 2.71 2.49 1peeA1 ASP 141 HB3 -0.01 -0.00 0.12 -0.04 2.70 2.77 1peeA1 ALA 142 H -0.05 0.28 -0.59 -0.55 8.40 7.50 1peeA1 ALA 142 HA -0.00 0.04 0.55 -0.75 4.34 4.18 1peeA1 ALA 142 HB3 0.02 -0.01 0.02 -0.04 1.41 1.40 1peeA1 GLU 143 H 0.02 0.08 0.13 -0.55 8.60 8.28 1peeA1 GLU 143 HA 0.05 0.12 0.47 -0.75 4.29 4.18 1peeA1 GLU 143 HB2 0.02 -0.07 0.02 -0.04 2.09 2.02 1peeA1 GLU 143 HB3 0.02 0.07 0.01 -0.04 1.99 2.05 1peeA1 GLU 143 HG2 0.01 -0.04 0.10 -0.04 2.34 2.38 1peeA1 GLU 143 HG3 0.01 -0.02 0.03 -0.04 2.34 2.33 1peeA1 PRO 144 HA 0.05 0.05 0.39 -0.51 4.44 4.42 1peeA1 PRO 144 HB2 -0.04 0.03 -0.10 -0.04 2.28 2.13 1peeA1 PRO 144 HB3 0.01 0.00 0.03 -0.04 2.02 2.02 1peeA1 PRO 144 HG2 -0.01 0.02 0.01 -0.04 2.03 2.01 1peeA1 PRO 144 HG3 0.15 0.03 -0.00 -0.04 2.03 2.17 1peeA1 PRO 144 HD2 0.06 0.07 0.16 -0.04 3.68 3.93 1peeA1 PRO 144 HD3 0.12 0.26 0.22 -0.04 3.65 4.21 1peeA1 SER 145 H 0.02 0.05 0.10 -0.55 8.46 8.09 1peeA1 SER 145 HA 0.01 0.19 0.43 -0.75 4.49 4.37 1peeA1 SER 145 HB2 0.02 0.01 0.16 -0.04 3.95 4.10 1peeA1 SER 145 HB3 0.04 0.10 0.12 -0.04 3.93 4.15 1peeA1 ALA 146 H -0.00 0.22 0.17 -0.55 8.40 8.24 1peeA1 ALA 146 HA -0.02 0.15 0.58 -0.75 4.34 4.29 1peeA1 ALA 146 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1peeA1 LYS 147 H -0.00 0.06 -0.17 -0.55 8.42 7.76 1peeA1 LYS 147 HA -0.01 0.16 0.36 -0.75 4.32 4.07 1peeA1 LYS 147 HB2 0.01 0.04 0.07 -0.04 1.87 1.94 1peeA1 LYS 147 HB3 0.01 -0.09 -0.02 -0.04 1.79 1.65 1peeA1 LYS 147 HG2 -0.00 0.01 -0.22 -0.04 1.46 1.21 1peeA1 LYS 147 HG3 0.00 0.06 0.00 -0.04 1.46 1.49 1peeA1 LYS 147 HD2 0.02 -0.08 -0.04 -0.04 1.69 1.55 1peeA1 LYS 147 HD3 0.02 0.03 -0.11 -0.04 1.68 1.57 1peeA1 LYS 147 HE2 0.01 0.07 -0.01 -0.04 2.99 3.02 1peeA1 LYS 147 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1peeA1 VAL 148 H -0.01 0.03 -0.29 -0.55 8.24 7.42 1peeA1 VAL 148 HA -0.04 0.10 0.47 -0.75 4.13 3.91 1peeA1 VAL 148 HB -0.03 -0.02 -0.01 -0.04 2.12 2.02 1peeA1 VAL 148 HG13 -0.07 0.04 -0.24 -0.04 0.97 0.67 1peeA1 VAL 148 HG23 -0.02 -0.03 -0.31 -0.04 0.95 0.54 1peeA1 LYS 149 H -0.05 0.53 -0.25 -0.55 8.42 8.09 1peeA1 LYS 149 HA -0.14 0.02 0.44 -0.75 4.32 3.89 1peeA1 LYS 149 HB2 -0.06 0.06 0.13 -0.04 1.87 1.96 1peeA1 LYS 149 HB3 -0.09 -0.02 -0.04 -0.04 1.79 1.60 1peeA1 LYS 149 HG2 -0.15 -0.05 -0.03 -0.04 1.46 1.19 1peeA1 LYS 149 HG3 -0.08 0.07 -0.12 -0.04 1.46 1.29 1peeA1 LYS 149 HD2 -0.05 -0.04 -0.09 -0.04 1.69 1.47 1peeA1 LYS 149 HD3 -0.07 -0.03 -0.04 -0.04 1.68 1.50 1peeA1 LYS 149 HE2 -0.08 -0.05 -0.05 -0.04 2.99 2.77 1peeA1 LYS 149 HE3 -0.04 0.22 -0.12 -0.04 2.99 3.01 1peeA1 SER 150 H -0.04 0.60 -0.16 -0.55 8.46 8.31 1peeA1 SER 150 HA -0.04 0.03 0.56 -0.75 4.49 4.28 1peeA1 SER 150 HB2 -0.03 0.02 0.11 -0.04 3.95 4.02 1peeA1 SER 150 HB3 -0.02 0.14 0.17 -0.04 3.93 4.17 1peeA1 ALA 151 H -0.04 0.33 -0.29 -0.55 8.40 7.85 1peeA1 ALA 151 HA -0.03 0.05 0.30 -0.75 4.34 3.91 1peeA1 ALA 151 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 1peeA1 VAL 152 H -0.08 0.39 -0.31 -0.55 8.24 7.69 1peeA1 VAL 152 HA -0.07 0.03 0.38 -0.75 4.13 3.71 1peeA1 VAL 152 HB -0.17 0.17 0.11 -0.04 2.12 2.19 1peeA1 VAL 152 HG13 -0.21 -0.01 -0.27 -0.04 0.97 0.43 1peeA1 VAL 152 HG23 -0.23 0.05 -0.03 -0.04 0.95 0.70 1peeA1 THR 153 H -0.07 0.34 -0.24 -0.55 8.28 7.77 1peeA1 THR 153 HA -0.04 0.22 0.41 -0.75 4.39 4.22 1peeA1 THR 153 HB -0.04 0.16 0.22 -0.04 4.32 4.61 1peeA1 THR 153 HG23 -0.03 -0.01 0.01 -0.04 1.22 1.15 1peeA1 GLN 154 H -0.04 0.54 -0.05 -0.55 8.47 8.37 1peeA1 GLN 154 HA -0.02 -0.00 0.35 -0.75 4.36 3.94 1peeA1 GLN 154 HB2 -0.02 0.06 0.11 -0.04 2.15 2.26 1peeA1 GLN 154 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.96 1peeA1 GLN 154 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.33 1peeA1 GLN 154 HG3 -0.02 0.06 -0.00 -0.04 2.39 2.39 1peeA1 GLN 154 HE21 -0.01 -0.04 -0.08 -0.04 6.97 6.80 1peeA1 GLN 154 HE22 -0.01 -0.01 -0.09 -0.04 7.69 7.54 1peeA1 ALA 155 H -0.04 0.30 -0.65 -0.55 8.40 7.47 1peeA1 ALA 155 HA -0.01 0.09 0.47 -0.75 4.34 4.13 1peeA1 ALA 155 HB3 -0.05 -0.00 0.07 -0.04 1.41 1.39 1peeA1 GLY 156 H -0.04 0.42 -0.46 -0.55 8.43 7.81 1peeA1 GLY 156 HA2 -0.03 0.03 0.29 -0.51 4.01 3.80 1peeA1 GLY 156 HA3 -0.03 0.04 0.56 -0.51 4.01 4.06 1peeA1 LEU 157 H -0.06 0.36 0.02 -0.55 8.37 8.14 1peeA1 LEU 157 HA -0.03 0.17 0.69 -0.75 4.35 4.43 1peeA1 LEU 157 HB2 -0.00 0.06 -0.13 -0.04 1.64 1.52 1peeA1 LEU 157 HB3 0.12 -0.09 -0.08 -0.04 1.64 1.54 1peeA1 LEU 157 HG -0.23 0.09 -0.39 -0.04 1.64 1.06 1peeA1 LEU 157 HD13 -0.83 -0.02 -0.09 -0.04 0.93 -0.06 1peeA1 LEU 157 HD23 -0.20 0.03 -0.19 -0.04 0.89 0.48 1peeA1 GLN 158 H 0.08 0.25 0.03 -0.55 8.47 8.28 1peeA1 GLN 158 HA -0.01 0.17 0.77 -0.75 4.36 4.53 1peeA1 GLN 158 HB2 0.03 0.05 0.10 -0.04 2.15 2.29 1peeA1 GLN 158 HB3 0.02 -0.10 0.01 -0.04 2.02 1.91 1peeA1 GLN 158 HG2 -0.01 -0.00 0.01 -0.04 2.40 2.36 1peeA1 GLN 158 HG3 -0.00 0.09 -0.22 -0.04 2.39 2.22 1peeA1 GLN 158 HE21 0.00 0.03 -0.02 -0.04 6.97 6.94 1peeA1 GLN 158 HE22 0.00 -0.07 -0.02 -0.04 7.69 7.56 1peeA1 LEU 159 H -0.10 0.24 0.03 -0.55 8.37 7.99 1peeA1 LEU 159 HA -0.57 0.07 0.31 -0.75 4.35 3.41 1peeA1 LEU 159 HB2 -0.33 0.03 0.08 -0.04 1.64 1.38 1peeA1 LEU 159 HB3 -0.20 0.00 0.07 -0.04 1.64 1.47 1peeA1 LEU 159 HG -0.42 0.05 -0.16 -0.04 1.64 1.07 1peeA1 LEU 159 HD13 -1.05 -0.01 -0.01 -0.04 0.93 -0.18 1peeA1 LEU 159 HD23 -0.37 0.00 -0.04 -0.04 0.89 0.45 1peeA1 SER 160 H -0.03 0.04 -0.26 -0.55 8.46 7.67 1peeA1 SER 160 HA 0.01 0.07 0.27 -0.75 4.49 4.09 1peeA1 SER 160 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 1peeA1 SER 160 HB3 -0.01 -0.05 0.06 -0.04 3.93 3.89 1peeA1 GLN 161 H 0.12 0.35 -0.49 -0.55 8.47 7.90 1peeA1 GLN 161 HA 0.04 0.12 0.61 -0.75 4.36 4.39 1peeA1 GLN 161 HB2 0.08 0.06 0.10 -0.04 2.15 2.35 1peeA1 GLN 161 HB3 0.01 -0.00 0.11 -0.04 2.02 2.10 1peeA1 GLN 161 HG2 0.02 0.04 -0.01 -0.04 2.40 2.40 1peeA1 GLN 161 HG3 0.03 -0.13 -0.07 -0.04 2.39 2.18 1peeA1 GLN 161 HE21 0.00 0.02 -0.01 -0.04 6.97 6.95 1peeA1 GLN 161 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.61 1peeA1 PHE 162 H 0.48 0.29 -0.15 -0.55 8.34 8.40 1peeA1 PHE 162 HA -0.06 0.06 0.62 -0.75 4.62 4.49 1peeA1 PHE 162 HB2 0.01 0.18 0.01 -0.04 3.15 3.31 1peeA1 PHE 162 HB3 0.01 -0.07 -0.12 -0.04 3.06 2.84 1peeA1 PHE 162 HD2 0.03 0.02 -0.29 -0.04 7.28 7.00 1peeA1 PHE 162 HE2 -0.01 -0.05 -0.31 -0.04 7.38 6.98 1peeA1 PHE 162 HZ -0.14 0.01 -0.15 -0.04 7.32 7.00 1peeA1 VAL 163 H -0.35 0.60 0.40 -0.55 8.24 8.34 1peeA1 VAL 163 HA -0.13 0.14 0.83 -0.75 4.13 4.21 1peeA1 VAL 163 HB -1.65 -0.06 0.21 -0.04 2.12 0.58 1peeA1 VAL 163 HG13 -0.14 -0.01 -0.17 -0.04 0.97 0.61 1peeA1 VAL 163 HG23 -0.23 0.02 0.08 -0.04 0.95 0.77 1peeA1 GLY 164 H -0.03 0.21 0.18 -0.55 8.43 8.24 1peeA1 GLY 164 HA2 -0.24 0.21 0.79 -0.51 4.01 4.26 1peeA1 GLY 164 HA3 -0.08 -0.02 0.40 -0.51 4.01 3.81 1peeA1 THR 165 H -0.09 0.67 0.30 -0.55 8.28 8.60 1peeA1 THR 165 HA 0.10 0.16 0.43 -0.75 4.39 4.32 1peeA1 THR 165 HB 0.17 -0.10 0.12 -0.04 4.32 4.47 1peeA1 THR 165 HG23 0.31 0.02 -0.09 -0.04 1.22 1.43 1peeA1 LYS 166 H -0.04 0.13 -0.08 -0.55 8.42 7.88 1peeA1 LYS 166 HA 0.03 0.04 0.38 -0.75 4.32 4.02 1peeA1 LYS 166 HB2 -0.02 0.01 0.15 -0.04 1.87 1.96 1peeA1 LYS 166 HB3 -0.01 0.02 0.07 -0.04 1.79 1.83 1peeA1 LYS 166 HG2 0.01 -0.00 0.08 -0.04 1.46 1.51 1peeA1 LYS 166 HG3 0.00 -0.00 0.06 -0.04 1.46 1.48 1peeA1 LYS 166 HD2 0.00 0.00 -0.07 -0.04 1.69 1.59 1peeA1 LYS 166 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1peeA1 LYS 166 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.97 1peeA1 LYS 166 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 1peeA1 ASP 167 H 0.01 0.17 -0.24 -0.55 8.40 7.79 1peeA1 ASP 167 HA 0.01 0.11 0.34 -0.75 4.63 4.34 1peeA1 ASP 167 HB2 0.01 0.08 0.02 -0.04 2.71 2.78 1peeA1 ASP 167 HB3 0.01 0.03 0.11 -0.04 2.70 2.81 1peeA1 LEU 168 H 0.05 0.38 -0.56 -0.55 8.37 7.69 1peeA1 LEU 168 HA 0.04 0.13 0.51 -0.75 4.35 4.28 1peeA1 LEU 168 HB2 0.09 0.11 0.01 -0.04 1.64 1.82 1peeA1 LEU 168 HB3 0.09 -0.06 -0.03 -0.04 1.64 1.60 1peeA1 LEU 168 HG 0.08 0.03 -0.03 -0.04 1.64 1.68 1peeA1 LEU 168 HD13 0.21 -0.03 -0.17 -0.04 0.93 0.91 1peeA1 LEU 168 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.83 1peeA1 GLY 169 H 0.03 0.22 -0.19 -0.55 8.43 7.95 1peeA1 GLY 169 HA2 0.01 0.01 0.29 -0.51 4.01 3.82 1peeA1 GLY 169 HA3 0.04 0.11 0.48 -0.51 4.01 4.14 1peeA1 CYS 170 H 0.00 0.05 -0.04 -0.55 8.50 7.97 1peeA1 CYS 170 HA -0.13 0.04 0.22 -0.75 4.58 3.95 1peeA1 CYS 170 HB2 -0.06 -0.03 -0.04 -0.04 2.97 2.80 1peeA1 CYS 170 HB3 -0.60 -0.04 -0.13 -0.04 2.97 2.16 1peeA1 GLN 171 H -1.28 0.17 0.09 -0.55 8.47 6.90 1peeA1 GLN 171 HA -0.34 0.14 0.78 -0.75 4.36 4.18 1peeA1 GLN 171 HB2 -1.11 -0.04 0.02 -0.04 2.15 0.98 1peeA1 GLN 171 HB3 -0.28 0.02 -0.01 -0.04 2.02 1.71 1peeA1 GLN 171 HG2 -0.43 0.14 -0.37 -0.04 2.40 1.69 1peeA1 GLN 171 HG3 -0.17 0.00 -0.06 -0.04 2.39 2.12 1peeA1 GLN 171 HE21 -0.04 -0.07 -0.02 -0.04 6.97 6.80 1peeA1 GLN 171 HE22 -0.04 0.07 -0.06 -0.04 7.69 7.62 1peeA1 TYR 172 H -0.05 0.17 0.06 -0.55 8.29 7.92 1peeA1 TYR 172 HA -0.29 0.19 0.76 -0.75 4.56 4.46 1peeA1 TYR 172 HB2 0.01 0.00 -0.03 -0.04 3.06 3.00 1peeA1 TYR 172 HB3 -0.08 -0.01 -0.07 -0.04 2.98 2.78 1peeA1 TYR 172 HD2 0.02 0.02 -0.16 -0.04 7.15 7.00 1peeA1 TYR 172 HE2 0.13 0.01 -0.26 -0.04 6.85 6.69 1peeA1 ASP 173 H -0.66 0.23 -0.03 -0.55 8.40 7.40 1peeA1 ASP 173 HA 0.00 0.15 0.68 -0.75 4.63 4.71 1peeA1 ASP 173 HB2 0.08 0.11 -0.04 -0.04 2.71 2.83 1peeA1 ASP 173 HB3 -0.07 0.03 0.15 -0.04 2.70 2.77 1peeA1 ASP 174 H 0.03 0.24 -0.07 -0.55 8.40 8.05 1peeA1 ASP 174 HA -0.00 0.13 0.38 -0.75 4.63 4.39 1peeA1 ASP 174 HB2 0.03 0.02 0.01 -0.04 2.71 2.72 1peeA1 ASP 174 HB3 0.02 0.07 -0.01 -0.04 2.70 2.74 1peeA1 GLN 175 H 0.05 0.03 -0.19 -0.55 8.47 7.81 1peeA1 GLN 175 HA 0.01 0.13 0.55 -0.75 4.36 4.29 1peeA1 GLN 175 HB2 0.06 -0.05 0.05 -0.04 2.15 2.17 1peeA1 GLN 175 HB3 0.03 0.09 -0.03 -0.04 2.02 2.08 1peeA1 GLN 175 HG2 0.02 0.03 -0.00 -0.04 2.40 2.41 1peeA1 GLN 175 HG3 0.01 0.05 0.00 -0.04 2.39 2.42 1peeA1 GLN 175 HE21 0.03 0.01 0.00 -0.04 6.97 6.97 1peeA1 GLN 175 HE22 0.04 0.03 0.03 -0.04 7.69 7.74 1peeA1 PHE 176 H 0.20 0.01 -0.26 -0.55 8.34 7.74 1peeA1 PHE 176 HA 0.02 0.13 0.27 -0.75 4.62 4.28 1peeA1 PHE 176 HB2 0.08 -0.02 0.08 -0.04 3.15 3.25 1peeA1 PHE 176 HB3 0.11 0.05 0.09 -0.04 3.06 3.26 1peeA1 PHE 176 HD2 0.07 0.11 -0.17 -0.04 7.28 7.25 1peeA1 PHE 176 HE2 0.13 -0.02 -0.20 -0.04 7.38 7.25 1peeA1 PHE 176 HZ 0.22 0.01 -0.08 -0.04 7.32 7.43 1peeA1 THR 177 H 0.12 0.22 -0.23 -0.55 8.28 7.84 1peeA1 THR 177 HA -0.07 0.09 0.33 -0.75 4.39 3.98 1peeA1 THR 177 HB -0.04 0.00 -0.04 -0.04 4.32 4.20 1peeA1 THR 177 HG23 0.21 -0.01 -0.18 -0.04 1.22 1.19 1peeA1 SER 178 H -0.05 0.26 -0.66 -0.55 8.46 7.46 1peeA1 SER 178 HA -0.07 0.05 0.44 -0.75 4.49 4.15 1peeA1 SER 178 HB2 -0.03 0.12 0.15 -0.04 3.95 4.14 1peeA1 SER 178 HB3 -0.05 -0.07 -0.09 -0.04 3.93 3.69 1peeA1 LEU 179 H -0.07 0.10 0.06 -0.55 8.37 7.91 1peeA1 LEU 179 HA -0.06 -0.00 0.18 -0.75 4.35 3.71 1peeA1 LEU 179 HB2 -0.07 0.41 0.51 -0.04 1.64 2.45 1peeA1 LEU 179 HB3 -0.05 -0.04 0.09 -0.04 1.64 1.60 1peeA1 LEU 179 HG -0.04 -0.04 0.02 -0.04 1.64 1.53 1peeA1 LEU 179 HD13 -0.04 -0.01 -0.20 -0.04 0.93 0.64 1peeA1 LEU 179 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.80