============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 12 1.000 -7.713 -3.866 -0.161 -99.200 -91.000 TYR 34 0.840 -6.170 -6.774 -3.247 -99.200 -91.000 PHE 36 1.000 2.326 -9.947 -10.666 -99.200 -91.000 TRP 37 1.040 3.362 -1.794 -6.510 -99.200 -91.000 TRP6 37 1.020 3.063 -2.300 -4.237 -99.200 -91.000 TYR 41 0.840 11.807 -1.155 -5.674 -99.200 -91.000 HIS 69 0.900 -3.825 -0.331 14.863 -99.200 -91.000 HIS 70 0.900 -0.319 2.981 6.114 -99.200 -91.000 PHE 76 1.000 -1.949 -9.560 17.364 -99.200 -91.000 HIS 80 0.900 -1.111 -11.440 9.191 -99.200 -91.000 HIS 95 0.900 17.548 -1.033 13.418 -99.200 -91.000 PHE 118 1.000 6.512 -6.809 6.780 -99.200 -91.000 HIS 123 0.900 11.931 -7.321 -4.549 -99.200 -91.000 TRP 127 1.040 9.443 -13.153 -8.317 -99.200 -91.000 TRP6 127 1.020 8.158 -11.219 -7.966 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1twoA3 SER 1 HA -0.02 -0.03 0.18 -0.75 4.49 3.87 1twoA3 SER 1 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.92 1twoA3 SER 1 HB3 -0.01 -0.02 -0.07 -0.04 3.93 3.79 1twoA3 PRO 2 HA -0.04 0.17 0.49 -0.51 4.44 4.55 1twoA3 PRO 2 HB2 -0.02 -0.11 0.18 -0.04 2.28 2.28 1twoA3 PRO 2 HB3 0.01 0.09 0.13 -0.04 2.02 2.20 1twoA3 PRO 2 HG2 -0.02 -0.04 0.04 -0.04 2.03 1.97 1twoA3 PRO 2 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1twoA3 PRO 2 HD2 -0.02 0.17 0.10 -0.04 3.68 3.89 1twoA3 PRO 2 HD3 -0.01 0.10 0.14 -0.04 3.65 3.84 1twoA3 GLU 3 H -0.10 0.20 0.13 -0.55 8.60 8.28 1twoA3 GLU 3 HA -0.28 0.13 0.42 -0.75 4.29 3.81 1twoA3 GLU 3 HB2 -0.15 -0.02 -0.03 -0.04 2.09 1.86 1twoA3 GLU 3 HB3 -0.59 0.02 0.05 -0.04 1.99 1.43 1twoA3 GLU 3 HG2 -0.22 -0.05 0.09 -0.04 2.34 2.13 1twoA3 GLU 3 HG3 -0.40 0.11 0.06 -0.04 2.34 2.07 1twoA3 ILE 4 H -0.07 -0.01 -0.52 -0.55 8.25 7.10 1twoA3 ILE 4 HA -0.06 0.07 0.30 -0.75 4.18 3.74 1twoA3 ILE 4 HB -0.04 0.06 -0.07 -0.04 1.89 1.80 1twoA3 ILE 4 HG12 -0.05 -0.08 -0.02 -0.04 1.49 1.30 1twoA3 ILE 4 HG13 -0.06 0.01 -0.05 -0.04 1.21 1.07 1twoA3 ILE 4 HG23 -0.04 -0.00 -0.06 -0.04 0.93 0.78 1twoA3 ILE 4 HD13 -0.08 -0.05 -0.12 -0.04 0.88 0.60 1twoA3 MET 5 H -0.06 0.43 -0.39 -0.55 8.47 7.90 1twoA3 MET 5 HA -0.04 0.10 0.69 -0.75 4.52 4.52 1twoA3 MET 5 HB2 -0.03 0.08 -0.04 -0.04 2.15 2.11 1twoA3 MET 5 HB3 -0.04 0.06 -0.14 -0.04 2.03 1.87 1twoA3 MET 5 HG2 -0.02 -0.05 0.02 -0.04 2.63 2.54 1twoA3 MET 5 HG3 -0.03 -0.05 0.09 -0.04 2.56 2.54 1twoA3 MET 5 HE3 -0.02 -0.02 -0.06 -0.04 2.10 1.96 1twoA3 LYS 6 H -0.11 0.15 -0.44 -0.55 8.42 7.47 1twoA3 LYS 6 HA -0.07 0.12 0.91 -0.75 4.32 4.52 1twoA3 LYS 6 HB2 -0.10 0.14 -0.14 -0.04 1.87 1.73 1twoA3 LYS 6 HB3 -0.20 -0.12 0.05 -0.04 1.79 1.48 1twoA3 LYS 6 HG2 -0.10 -0.02 -0.16 -0.04 1.46 1.13 1twoA3 LYS 6 HG3 -0.07 0.02 -0.03 -0.04 1.46 1.35 1twoA3 LYS 6 HD2 -0.07 0.02 -0.05 -0.04 1.69 1.54 1twoA3 LYS 6 HD3 -0.14 -0.03 -0.07 -0.04 1.68 1.40 1twoA3 LYS 6 HE2 -0.08 -0.02 -0.05 -0.04 2.99 2.79 1twoA3 LYS 6 HE3 -0.10 -0.04 -0.13 -0.04 2.99 2.68 1twoA3 ASN 7 H -0.04 0.26 0.09 -0.55 8.53 8.28 1twoA3 ASN 7 HA -0.06 0.18 1.00 -0.75 4.76 5.12 1twoA3 ASN 7 HB2 0.06 -0.17 0.03 -0.04 2.88 2.76 1twoA3 ASN 7 HB3 -0.00 0.10 -0.11 -0.04 2.79 2.74 1twoA3 ASN 7 HD21 0.00 -0.02 0.05 -0.04 7.03 7.02 1twoA3 ASN 7 HD22 -0.01 0.08 0.02 -0.04 7.74 7.79 1twoA3 LEU 8 H 0.14 0.06 0.09 -0.55 8.37 8.11 1twoA3 LEU 8 HA 0.08 0.18 0.37 -0.75 4.35 4.22 1twoA3 LEU 8 HB2 0.38 0.13 0.09 -0.04 1.64 2.20 1twoA3 LEU 8 HB3 0.45 -0.23 -0.03 -0.04 1.64 1.79 1twoA3 LEU 8 HG 0.12 0.03 0.16 -0.04 1.64 1.91 1twoA3 LEU 8 HD13 0.24 0.05 0.02 -0.04 0.93 1.20 1twoA3 LEU 8 HD23 0.10 -0.00 0.04 -0.04 0.89 0.98 1twoA3 SER 9 H 0.08 0.13 0.12 -0.55 8.46 8.25 1twoA3 SER 9 HA 0.04 0.20 0.37 -0.75 4.49 4.34 1twoA3 SER 9 HB2 0.03 0.12 0.18 -0.04 3.95 4.23 1twoA3 SER 9 HB3 0.03 -0.17 0.26 -0.04 3.93 4.01 1twoA3 ASN 10 H 0.02 0.01 0.14 -0.55 8.53 8.15 1twoA3 ASN 10 HA 0.03 0.24 0.97 -0.75 4.76 5.25 1twoA3 ASN 10 HB2 -0.01 0.01 0.08 -0.04 2.88 2.92 1twoA3 ASN 10 HB3 -0.01 0.04 -0.06 -0.04 2.79 2.72 1twoA3 ASN 10 HD21 0.01 0.09 -0.13 -0.04 7.03 6.96 1twoA3 ASN 10 HD22 0.01 -0.22 -0.44 -0.04 7.74 7.05 1twoA3 ASN 11 H -0.01 0.03 0.11 -0.55 8.53 8.11 1twoA3 ASN 11 HA -0.13 0.11 0.31 -0.75 4.76 4.29 1twoA3 ASN 11 HB2 -0.19 -0.01 -0.08 -0.04 2.88 2.55 1twoA3 ASN 11 HB3 -0.26 0.14 -0.07 -0.04 2.79 2.55 1twoA3 ASN 11 HD21 -0.05 0.19 -0.04 -0.04 7.03 7.09 1twoA3 ASN 11 HD22 -0.01 0.03 0.07 -0.04 7.74 7.79 1twoA3 PHE 12 H 0.13 -0.15 -0.88 -0.55 8.34 6.88 1twoA3 PHE 12 HA -0.02 0.28 0.93 -0.75 4.62 5.05 1twoA3 PHE 12 HB2 0.07 -0.19 0.02 -0.04 3.15 3.02 1twoA3 PHE 12 HB3 0.08 0.11 -0.05 -0.04 3.06 3.17 1twoA3 PHE 12 HD2 0.00 -0.07 -0.04 -0.04 7.28 7.14 1twoA3 PHE 12 HE2 -0.10 0.03 -0.05 -0.04 7.38 7.21 1twoA3 PHE 12 HZ -0.14 0.03 -0.05 -0.04 7.32 7.12 1twoA3 GLY 13 H 0.20 0.15 -0.22 -0.55 8.43 8.02 1twoA3 GLY 13 HA2 0.07 0.05 0.32 -0.51 4.01 3.95 1twoA3 GLY 13 HA3 0.06 0.33 0.30 -0.51 4.01 4.20 1twoA3 LYS 14 H 0.04 0.13 -0.18 -0.55 8.42 7.85 1twoA3 LYS 14 HA 0.01 0.09 0.53 -0.75 4.32 4.19 1twoA3 LYS 14 HB2 0.00 -0.06 0.13 -0.04 1.87 1.90 1twoA3 LYS 14 HB3 -0.01 0.12 -0.01 -0.04 1.79 1.84 1twoA3 LYS 14 HG2 -0.01 -0.03 -0.08 -0.04 1.46 1.30 1twoA3 LYS 14 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.42 1twoA3 LYS 14 HD2 -0.02 0.02 -0.08 -0.04 1.69 1.57 1twoA3 LYS 14 HD3 -0.02 -0.06 -0.09 -0.04 1.68 1.46 1twoA3 LYS 14 HE2 -0.04 0.07 -0.24 -0.04 2.99 2.74 1twoA3 LYS 14 HE3 -0.03 -0.01 -0.24 -0.04 2.99 2.67 1twoA3 ALA 15 H -0.01 0.44 -0.25 -0.55 8.40 8.03 1twoA3 ALA 15 HA -0.04 -0.01 0.31 -0.75 4.34 3.85 1twoA3 ALA 15 HB3 -0.07 0.08 0.10 -0.04 1.41 1.47 1twoA3 MET 16 H 0.04 1.20 -0.17 -0.55 8.47 8.98 1twoA3 MET 16 HA -0.00 -0.01 0.38 -0.75 4.52 4.13 1twoA3 MET 16 HB2 0.07 0.17 -0.08 -0.04 2.15 2.27 1twoA3 MET 16 HB3 0.02 0.05 -0.08 -0.04 2.03 1.98 1twoA3 MET 16 HG2 -0.01 0.04 -0.01 -0.04 2.63 2.60 1twoA3 MET 16 HG3 -0.02 -0.10 -0.04 -0.04 2.56 2.36 1twoA3 MET 16 HE3 0.22 -0.06 -0.13 -0.04 2.10 2.09 1twoA3 ASP 17 H 0.01 0.58 -0.15 -0.55 8.40 8.30 1twoA3 ASP 17 HA -0.00 0.01 0.42 -0.75 4.63 4.30 1twoA3 ASP 17 HB2 0.01 0.07 0.18 -0.04 2.71 2.93 1twoA3 ASP 17 HB3 0.00 0.04 0.23 -0.04 2.70 2.93 1twoA3 GLN 18 H -0.01 0.90 -0.13 -0.55 8.47 8.68 1twoA3 GLN 18 HA -0.01 0.06 0.49 -0.75 4.36 4.14 1twoA3 GLN 18 HB2 -0.02 0.16 0.10 -0.04 2.15 2.35 1twoA3 GLN 18 HB3 -0.02 -0.06 -0.04 -0.04 2.02 1.86 1twoA3 GLN 18 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.34 1twoA3 GLN 18 HG3 -0.01 0.03 -0.02 -0.04 2.39 2.34 1twoA3 GLN 18 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.87 1twoA3 GLN 18 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.57 1twoA3 CYS 19 H -0.01 0.76 -0.13 -0.55 8.50 8.56 1twoA3 CYS 19 HA -0.01 -0.04 0.43 -0.75 4.58 4.20 1twoA3 CYS 19 HB2 -0.02 0.10 0.15 -0.04 2.97 3.16 1twoA3 CYS 19 HB3 -0.02 -0.16 -0.00 -0.04 2.97 2.75 1twoA3 LYS 20 H -0.01 0.52 -0.41 -0.55 8.42 7.97 1twoA3 LYS 20 HA -0.01 0.21 0.33 -0.75 4.32 4.10 1twoA3 LYS 20 HB2 -0.01 0.22 0.18 -0.04 1.87 2.22 1twoA3 LYS 20 HB3 -0.01 0.05 0.04 -0.04 1.79 1.83 1twoA3 LYS 20 HG2 -0.01 0.15 0.14 -0.04 1.46 1.71 1twoA3 LYS 20 HG3 -0.01 -0.21 0.17 -0.04 1.46 1.37 1twoA3 LYS 20 HD2 -0.01 -0.28 0.10 -0.04 1.69 1.47 1twoA3 LYS 20 HD3 -0.01 0.09 0.04 -0.04 1.68 1.76 1twoA3 LYS 20 HE2 -0.01 0.08 0.02 -0.04 2.99 3.05 1twoA3 LYS 20 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.91 1twoA3 ASP 21 H -0.01 0.23 -1.06 -0.55 8.40 7.01 1twoA3 ASP 21 HA -0.00 0.22 0.96 -0.75 4.63 5.06 1twoA3 ASP 21 HB2 -0.01 0.12 0.17 -0.04 2.71 2.96 1twoA3 ASP 21 HB3 -0.01 -0.05 0.13 -0.04 2.70 2.74 1twoA3 GLU 22 H -0.01 0.69 0.28 -0.55 8.60 9.02 1twoA3 GLU 22 HA -0.00 0.04 0.38 -0.75 4.29 3.95 1twoA3 GLU 22 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.04 1twoA3 GLU 22 HB3 -0.01 -0.01 0.13 -0.04 1.99 2.05 1twoA3 GLU 22 HG2 -0.01 -0.05 0.30 -0.04 2.34 2.55 1twoA3 GLU 22 HG3 -0.01 -0.04 -0.03 -0.04 2.34 2.22 1twoA3 LEU 23 H -0.00 0.35 -0.14 -0.55 8.37 8.03 1twoA3 LEU 23 HA 0.00 0.15 0.76 -0.75 4.35 4.51 1twoA3 LEU 23 HB2 -0.00 0.21 0.07 -0.04 1.64 1.88 1twoA3 LEU 23 HB3 0.01 -0.10 0.08 -0.04 1.64 1.58 1twoA3 LEU 23 HG -0.00 -0.04 -0.13 -0.04 1.64 1.43 1twoA3 LEU 23 HD13 0.00 -0.01 -0.26 -0.04 0.93 0.61 1twoA3 LEU 23 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 1twoA3 SER 24 H -0.00 -0.01 -0.85 -0.55 8.46 7.04 1twoA3 SER 24 HA -0.00 0.40 0.14 -0.75 4.49 4.28 1twoA3 SER 24 HB2 0.00 0.02 -0.41 -0.04 3.95 3.52 1twoA3 SER 24 HB3 0.00 -0.10 0.18 -0.04 3.93 3.97 1twoA3 LEU 25 H -0.00 -0.04 -0.92 -0.55 8.37 6.87 1twoA3 LEU 25 HA 0.00 0.17 0.59 -0.75 4.35 4.36 1twoA3 LEU 25 HB2 0.01 -0.08 0.06 -0.04 1.64 1.59 1twoA3 LEU 25 HB3 0.01 0.10 -0.05 -0.04 1.64 1.66 1twoA3 LEU 25 HG 0.00 -0.06 -0.17 -0.04 1.64 1.36 1twoA3 LEU 25 HD13 -0.01 -0.00 -0.43 -0.04 0.93 0.44 1twoA3 LEU 25 HD23 -0.01 -0.04 -0.33 -0.04 0.89 0.46 1twoA3 PRO 26 HA -0.01 0.19 0.59 -0.51 4.44 4.70 1twoA3 PRO 26 HB2 -0.01 -0.21 0.11 -0.04 2.28 2.12 1twoA3 PRO 26 HB3 -0.00 0.17 0.13 -0.04 2.02 2.27 1twoA3 PRO 26 HG2 0.00 -0.07 0.15 -0.04 2.03 2.07 1twoA3 PRO 26 HG3 0.01 0.15 0.12 -0.04 2.03 2.26 1twoA3 PRO 26 HD2 0.01 -0.01 0.17 -0.04 3.68 3.81 1twoA3 PRO 26 HD3 0.01 0.26 0.23 -0.04 3.65 4.10 1twoA3 ASP 27 H -0.02 0.33 0.19 -0.55 8.40 8.35 1twoA3 ASP 27 HA -0.04 0.07 0.30 -0.75 4.63 4.22 1twoA3 ASP 27 HB2 -0.02 -0.02 0.04 -0.04 2.71 2.67 1twoA3 ASP 27 HB3 -0.01 0.15 0.06 -0.04 2.70 2.86 1twoA3 SER 28 H -0.03 -0.02 -0.78 -0.55 8.46 7.08 1twoA3 SER 28 HA -0.05 0.22 0.55 -0.75 4.49 4.46 1twoA3 SER 28 HB2 -0.03 0.06 -0.06 -0.04 3.95 3.88 1twoA3 SER 28 HB3 -0.03 0.07 -0.00 -0.04 3.93 3.93 1twoA3 VAL 29 H -0.04 0.26 -0.08 -0.55 8.24 7.83 1twoA3 VAL 29 HA -0.05 0.13 0.41 -0.75 4.13 3.86 1twoA3 VAL 29 HB 0.02 0.01 0.04 -0.04 2.12 2.15 1twoA3 VAL 29 HG13 0.01 -0.00 0.06 -0.04 0.97 1.00 1twoA3 VAL 29 HG23 -0.02 -0.07 0.01 -0.04 0.95 0.83 1twoA3 VAL 30 H -0.11 0.24 -0.35 -0.55 8.24 7.46 1twoA3 VAL 30 HA -0.43 0.12 0.50 -0.75 4.13 3.57 1twoA3 VAL 30 HB -0.12 -0.02 -0.06 -0.04 2.12 1.88 1twoA3 VAL 30 HG13 -0.08 0.02 -0.13 -0.04 0.97 0.74 1twoA3 VAL 30 HG23 -0.18 0.02 -0.11 -0.04 0.95 0.64 1twoA3 ALA 31 H -0.13 0.21 -0.50 -0.55 8.40 7.43 1twoA3 ALA 31 HA -0.09 0.04 0.39 -0.75 4.34 3.93 1twoA3 ALA 31 HB3 -0.06 0.02 0.15 -0.04 1.41 1.48 1twoA3 ASP 32 H -0.22 0.22 -0.79 -0.55 8.40 7.07 1twoA3 ASP 32 HA -0.17 0.07 0.41 -0.75 4.63 4.19 1twoA3 ASP 32 HB2 -0.11 0.09 0.09 -0.04 2.71 2.74 1twoA3 ASP 32 HB3 -0.17 0.21 0.03 -0.04 2.70 2.73 1twoA3 LEU 33 H -0.51 0.42 -0.53 -0.55 8.37 7.21 1twoA3 LEU 33 HA -0.31 -0.11 0.35 -0.75 4.35 3.52 1twoA3 LEU 33 HB2 -0.63 0.22 0.13 -0.04 1.64 1.32 1twoA3 LEU 33 HB3 -0.73 -0.02 -0.06 -0.04 1.64 0.78 1twoA3 LEU 33 HG -4.57 -0.01 -0.06 -0.04 1.64 -3.04 1twoA3 LEU 33 HD13 -1.78 -0.07 0.04 -0.04 0.93 -0.93 1twoA3 LEU 33 HD23 -0.65 0.02 0.07 -0.04 0.89 0.28 1twoA3 TYR 34 H -0.14 0.24 -0.25 -0.55 8.29 7.58 1twoA3 TYR 34 HA -0.09 0.04 0.27 -0.75 4.56 4.03 1twoA3 TYR 34 HB2 -0.21 0.11 0.03 -0.04 3.06 2.96 1twoA3 TYR 34 HB3 -0.14 -0.06 -0.11 -0.04 2.98 2.63 1twoA3 TYR 34 HD2 -0.23 0.05 0.05 -0.04 7.15 6.98 1twoA3 TYR 34 HE2 -0.67 -0.07 0.02 -0.04 6.85 6.08 1twoA3 ASN 35 H -0.06 0.11 -1.01 -0.55 8.53 7.02 1twoA3 ASN 35 HA 0.04 0.03 0.54 -0.75 4.76 4.61 1twoA3 ASN 35 HB2 -0.32 0.06 0.17 -0.04 2.88 2.74 1twoA3 ASN 35 HB3 -1.26 -0.04 0.07 -0.04 2.79 1.52 1twoA3 ASN 35 HD21 -0.33 0.01 0.01 -0.04 7.03 6.68 1twoA3 ASN 35 HD22 -0.09 -0.02 -0.01 -0.04 7.74 7.58 1twoA3 PHE 36 H -0.19 0.32 0.15 -0.55 8.34 8.06 1twoA3 PHE 36 HA 0.27 0.08 0.34 -0.75 4.62 4.55 1twoA3 PHE 36 HB2 0.54 -0.08 0.25 -0.04 3.15 3.82 1twoA3 PHE 36 HB3 0.26 0.28 0.30 -0.04 3.06 3.86 1twoA3 PHE 36 HD2 0.14 0.14 -0.17 -0.04 7.28 7.35 1twoA3 PHE 36 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.30 1twoA3 PHE 36 HZ 0.00 -0.00 -0.04 -0.04 7.32 7.24 1twoA3 TRP 37 H 0.50 0.36 0.18 -0.55 7.97 8.46 1twoA3 TRP 37 HA 0.06 0.14 0.65 -0.75 4.62 4.73 1twoA3 TRP 37 HB2 -0.06 0.01 0.04 -0.04 3.23 3.19 1twoA3 TRP 37 HB3 -0.08 0.06 -0.31 -0.04 3.23 2.85 1twoA3 TRP 37 HD1 -0.02 -0.08 0.04 -0.04 7.22 7.13 1twoA3 TRP 37 HE1 0.02 -0.09 -0.04 -0.04 10.20 10.05 1twoA3 TRP 37 HE3 0.01 -0.04 -0.32 -0.04 7.59 7.20 1twoA3 TRP 37 HZ2 0.04 -0.07 -0.23 -0.04 7.44 7.14 1twoA3 TRP 37 HZ3 -0.00 0.01 -0.14 -0.04 7.13 6.95 1twoA3 TRP 37 HH2 0.02 -0.01 -0.12 -0.04 7.19 7.05 1twoA3 LYS 38 H 0.36 0.09 -0.60 -0.55 8.42 7.71 1twoA3 LYS 38 HA -0.54 0.06 0.20 -0.75 4.32 3.28 1twoA3 LYS 38 HB2 0.07 0.01 -0.00 -0.04 1.87 1.89 1twoA3 LYS 38 HB3 -0.07 0.06 -0.12 -0.04 1.79 1.62 1twoA3 LYS 38 HG2 0.11 -0.01 -0.03 -0.04 1.46 1.48 1twoA3 LYS 38 HG3 0.29 0.01 -0.03 -0.04 1.46 1.68 1twoA3 LYS 38 HD2 -0.02 0.00 -0.08 -0.04 1.69 1.55 1twoA3 LYS 38 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 1twoA3 LYS 38 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1twoA3 LYS 38 HE3 0.11 -0.01 -0.05 -0.04 2.99 3.00 1twoA3 ASP 39 H -0.01 0.16 -0.21 -0.55 8.40 7.79 1twoA3 ASP 39 HA -0.74 0.07 0.38 -0.75 4.63 3.59 1twoA3 ASP 39 HB2 -1.04 0.03 0.06 -0.04 2.71 1.72 1twoA3 ASP 39 HB3 0.18 0.06 0.13 -0.04 2.70 3.02 1twoA3 ASP 40 H -0.46 -0.02 -0.59 -0.55 8.40 6.78 1twoA3 ASP 40 HA -0.50 0.02 0.38 -0.75 4.63 3.77 1twoA3 ASP 40 HB2 -0.09 -0.06 0.12 -0.04 2.71 2.63 1twoA3 ASP 40 HB3 -0.47 0.10 0.25 -0.04 2.70 2.55 1twoA3 TYR 41 H -1.32 0.80 0.03 -0.55 8.29 7.25 1twoA3 TYR 41 HA -0.47 0.13 0.29 -0.75 4.56 3.76 1twoA3 TYR 41 HB2 -0.12 -0.19 0.06 -0.04 3.06 2.77 1twoA3 TYR 41 HB3 -0.23 0.12 0.08 -0.04 2.98 2.90 1twoA3 TYR 41 HD2 -0.14 -0.15 -0.02 -0.04 7.15 6.80 1twoA3 TYR 41 HE2 -0.10 -0.02 -0.01 -0.04 6.85 6.68 1twoA3 VAL 42 H 0.12 0.19 0.07 -0.55 8.24 8.07 1twoA3 VAL 42 HA 0.17 0.20 -0.19 -0.75 4.13 3.55 1twoA3 VAL 42 HB 0.05 0.02 0.05 -0.04 2.12 2.21 1twoA3 VAL 42 HG13 0.05 -0.00 -0.10 -0.04 0.97 0.88 1twoA3 VAL 42 HG23 0.14 0.03 0.11 -0.04 0.95 1.18 1twoA3 MET 43 H 0.02 0.03 -0.61 -0.55 8.47 7.36 1twoA3 MET 43 HA -0.04 0.01 0.21 -0.75 4.52 3.95 1twoA3 MET 43 HB2 -0.73 -0.06 -0.01 -0.04 2.15 1.30 1twoA3 MET 43 HB3 0.16 0.08 -0.13 -0.04 2.03 2.09 1twoA3 MET 43 HG2 -0.12 0.00 0.07 -0.04 2.63 2.53 1twoA3 MET 43 HG3 -0.39 -0.04 -0.00 -0.04 2.56 2.09 1twoA3 MET 43 HE3 -0.02 0.00 0.06 -0.04 2.10 2.10 1twoA3 THR 44 H 0.19 0.69 -0.70 -0.55 8.28 7.91 1twoA3 THR 44 HA 0.08 0.15 0.92 -0.75 4.39 4.79 1twoA3 THR 44 HB 0.07 0.10 -0.03 -0.04 4.32 4.41 1twoA3 THR 44 HG23 0.07 -0.02 -0.15 -0.04 1.22 1.07 1twoA3 ASP 45 H 0.16 0.33 -0.10 -0.55 8.40 8.24 1twoA3 ASP 45 HA 0.10 0.20 0.99 -0.75 4.63 5.17 1twoA3 ASP 45 HB2 0.19 0.09 -0.07 -0.04 2.71 2.88 1twoA3 ASP 45 HB3 0.29 -0.05 0.12 -0.04 2.70 3.02 1twoA3 ARG 46 H 0.09 0.29 0.08 -0.55 8.46 8.37 1twoA3 ARG 46 HA 0.12 0.04 0.50 -0.75 4.34 4.24 1twoA3 ARG 46 HB2 0.06 0.13 0.06 -0.04 1.90 2.11 1twoA3 ARG 46 HB3 0.06 0.01 0.13 -0.04 1.80 1.95 1twoA3 ARG 46 HG2 0.07 -0.11 -0.10 -0.04 1.67 1.49 1twoA3 ARG 46 HG3 0.05 0.07 -0.02 -0.04 1.67 1.73 1twoA3 ARG 46 HD2 0.04 0.01 -0.07 -0.04 3.22 3.16 1twoA3 ARG 46 HD3 0.05 -0.06 -0.25 -0.04 3.22 2.92 1twoA3 LEU 47 H 0.07 0.19 -0.03 -0.55 8.37 8.05 1twoA3 LEU 47 HA 0.05 0.09 0.36 -0.75 4.35 4.09 1twoA3 LEU 47 HB2 0.04 0.01 -0.00 -0.04 1.64 1.64 1twoA3 LEU 47 HB3 0.02 0.05 0.03 -0.04 1.64 1.70 1twoA3 LEU 47 HG 0.02 0.12 0.06 -0.04 1.64 1.81 1twoA3 LEU 47 HD13 0.03 -0.00 0.04 -0.04 0.93 0.96 1twoA3 LEU 47 HD23 0.05 -0.00 0.08 -0.04 0.89 0.97 1twoA3 ALA 48 H 0.12 0.18 -0.56 -0.55 8.40 7.60 1twoA3 ALA 48 HA -0.05 -0.04 0.24 -0.75 4.34 3.74 1twoA3 ALA 48 HB3 0.16 0.10 -0.05 -0.04 1.41 1.58 1twoA3 GLY 49 H 0.19 0.48 -0.37 -0.55 8.43 8.17 1twoA3 GLY 49 HA2 0.26 0.05 0.46 -0.51 4.01 4.27 1twoA3 GLY 49 HA3 0.18 0.03 0.32 -0.51 4.01 4.03 1twoA3 CYS 50 H 0.08 0.33 -0.10 -0.55 8.50 8.26 1twoA3 CYS 50 HA 0.06 0.16 0.58 -0.75 4.58 4.63 1twoA3 CYS 50 HB2 0.05 -0.00 0.02 -0.04 2.97 3.00 1twoA3 CYS 50 HB3 0.03 0.04 0.01 -0.04 2.97 3.01 1twoA3 ALA 51 H 0.02 1.16 0.13 -0.55 8.40 9.17 1twoA3 ALA 51 HA -0.02 0.01 0.35 -0.75 4.34 3.92 1twoA3 ALA 51 HB3 -0.04 0.01 -0.04 -0.04 1.41 1.30 1twoA3 ILE 52 H 0.00 0.51 -0.29 -0.55 8.25 7.93 1twoA3 ILE 52 HA -0.04 0.03 0.38 -0.75 4.18 3.80 1twoA3 ILE 52 HB -0.01 0.33 0.16 -0.04 1.89 2.33 1twoA3 ILE 52 HG12 -0.14 -0.02 -0.00 -0.04 1.49 1.29 1twoA3 ILE 52 HG13 -0.00 0.01 -0.03 -0.04 1.21 1.14 1twoA3 ILE 52 HG23 0.20 0.02 -0.14 -0.04 0.93 0.96 1twoA3 ILE 52 HD13 0.04 -0.02 0.01 -0.04 0.88 0.87 1twoA3 ASN 53 H 0.05 0.26 -0.56 -0.55 8.53 7.73 1twoA3 ASN 53 HA -0.00 -0.02 0.35 -0.75 4.76 4.33 1twoA3 ASN 53 HB2 0.07 0.15 0.40 -0.04 2.88 3.46 1twoA3 ASN 53 HB3 0.01 -0.06 0.04 -0.04 2.79 2.74 1twoA3 ASN 53 HD21 0.20 0.25 0.18 -0.04 7.03 7.62 1twoA3 ASN 53 HD22 0.22 -0.21 0.06 -0.04 7.74 7.77 1twoA3 CYS 54 H -0.05 0.71 -0.07 -0.55 8.50 8.55 1twoA3 CYS 54 HA -0.10 0.03 0.42 -0.75 4.58 4.18 1twoA3 CYS 54 HB2 -0.05 -0.05 0.03 -0.04 2.97 2.85 1twoA3 CYS 54 HB3 -0.04 -0.04 0.07 -0.04 2.97 2.92 1twoA3 LEU 55 H -0.09 0.29 -0.62 -0.55 8.37 7.39 1twoA3 LEU 55 HA -0.11 -0.05 0.38 -0.75 4.35 3.82 1twoA3 LEU 55 HB2 -0.06 0.04 0.20 -0.04 1.64 1.77 1twoA3 LEU 55 HB3 -0.10 0.17 0.11 -0.04 1.64 1.78 1twoA3 LEU 55 HG -0.25 0.11 0.16 -0.04 1.64 1.63 1twoA3 LEU 55 HD13 0.08 -0.02 -0.05 -0.04 0.93 0.90 1twoA3 LEU 55 HD23 -0.20 -0.02 -0.06 -0.04 0.89 0.57 1twoA3 ALA 56 H -0.27 0.45 -0.47 -0.55 8.40 7.56 1twoA3 ALA 56 HA -0.15 0.03 0.37 -0.75 4.34 3.83 1twoA3 ALA 56 HB3 -0.34 0.01 0.04 -0.04 1.41 1.08 1twoA3 THR 57 H -0.15 0.67 -0.59 -0.55 8.28 7.65 1twoA3 THR 57 HA -0.08 -0.06 0.34 -0.75 4.39 3.84 1twoA3 THR 57 HB -0.07 0.01 0.18 -0.04 4.32 4.40 1twoA3 THR 57 HG23 -0.09 -0.04 -0.06 -0.04 1.22 0.99 1twoA3 LYS 58 H -0.09 0.19 -0.37 -0.55 8.42 7.60 1twoA3 LYS 58 HA -0.05 0.16 1.09 -0.75 4.32 4.77 1twoA3 LYS 58 HB2 -0.05 0.08 0.00 -0.04 1.87 1.87 1twoA3 LYS 58 HB3 -0.07 0.01 0.14 -0.04 1.79 1.83 1twoA3 LYS 58 HG2 -0.05 0.01 0.00 -0.04 1.46 1.38 1twoA3 LYS 58 HG3 -0.05 -0.33 -0.13 -0.04 1.46 0.90 1twoA3 LYS 58 HD2 -0.03 -0.01 0.07 -0.04 1.69 1.68 1twoA3 LYS 58 HD3 -0.03 0.09 0.03 -0.04 1.68 1.73 1twoA3 LYS 58 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1twoA3 LYS 58 HE3 -0.02 0.05 -0.00 -0.04 2.99 2.98 1twoA3 LEU 59 H -0.04 0.27 0.21 -0.55 8.37 8.25 1twoA3 LEU 59 HA -0.09 0.08 0.59 -0.75 4.35 4.16 1twoA3 LEU 59 HB2 -0.05 0.05 0.09 -0.04 1.64 1.68 1twoA3 LEU 59 HB3 -0.14 -0.01 0.18 -0.04 1.64 1.63 1twoA3 LEU 59 HG -0.00 0.05 0.13 -0.04 1.64 1.78 1twoA3 LEU 59 HD13 0.12 -0.01 0.06 -0.04 0.93 1.05 1twoA3 LEU 59 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 1twoA3 ASP 60 H -0.05 0.05 -0.14 -0.55 8.40 7.71 1twoA3 ASP 60 HA -0.05 0.25 0.39 -0.75 4.63 4.47 1twoA3 ASP 60 HB2 -0.03 -0.04 0.11 -0.04 2.71 2.71 1twoA3 ASP 60 HB3 -0.03 -0.01 -0.08 -0.04 2.70 2.54 1twoA3 VAL 61 H -0.07 0.12 -0.41 -0.55 8.24 7.34 1twoA3 VAL 61 HA -0.05 0.14 0.56 -0.75 4.13 4.03 1twoA3 VAL 61 HB -0.07 -0.13 0.07 -0.04 2.12 1.94 1twoA3 VAL 61 HG13 -0.04 -0.02 -0.04 -0.04 0.97 0.83 1twoA3 VAL 61 HG23 -0.11 -0.02 0.12 -0.04 0.95 0.90 1twoA3 VAL 62 H -0.11 0.29 -0.05 -0.55 8.24 7.83 1twoA3 VAL 62 HA -0.14 0.03 0.45 -0.75 4.13 3.72 1twoA3 VAL 62 HB -0.12 0.05 0.24 -0.04 2.12 2.25 1twoA3 VAL 62 HG13 -0.08 -0.02 -0.17 -0.04 0.97 0.67 1twoA3 VAL 62 HG23 -0.20 0.00 -0.02 -0.04 0.95 0.69 1twoA3 ASP 63 H -0.11 1.09 -0.03 -0.55 8.40 8.81 1twoA3 ASP 63 HA -0.07 0.19 1.06 -0.75 4.63 5.05 1twoA3 ASP 63 HB2 -0.18 -0.34 0.20 -0.04 2.71 2.35 1twoA3 ASP 63 HB3 -0.18 -0.14 0.10 -0.04 2.70 2.44 1twoA3 PRO 64 HA -0.04 0.30 0.64 -0.51 4.44 4.83 1twoA3 PRO 64 HB2 -0.02 0.02 0.02 -0.04 2.28 2.26 1twoA3 PRO 64 HB3 -0.02 0.07 0.11 -0.04 2.02 2.15 1twoA3 PRO 64 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 1twoA3 PRO 64 HG3 -0.00 0.10 0.07 -0.04 2.03 2.15 1twoA3 PRO 64 HD2 -0.04 -0.09 0.26 -0.04 3.68 3.78 1twoA3 PRO 64 HD3 -0.03 0.40 -0.01 -0.04 3.65 3.97 1twoA3 ASP 65 H -0.05 0.07 0.04 -0.55 8.40 7.91 1twoA3 ASP 65 HA -0.04 0.28 0.89 -0.75 4.63 5.00 1twoA3 ASP 65 HB2 -0.03 -0.03 0.01 -0.04 2.71 2.63 1twoA3 ASP 65 HB3 -0.06 0.01 -0.08 -0.04 2.70 2.53 1twoA3 GLY 66 H -0.10 -0.08 -0.41 -0.55 8.43 7.29 1twoA3 GLY 66 HA2 -0.19 0.11 0.22 -0.51 4.01 3.64 1twoA3 GLY 66 HA3 -0.12 0.21 0.68 -0.51 4.01 4.27 1twoA3 ASN 67 H -0.12 -0.04 0.12 -0.55 8.53 7.94 1twoA3 ASN 67 HA -0.12 0.09 0.28 -0.75 4.76 4.25 1twoA3 ASN 67 HB2 -0.04 -0.00 0.18 -0.04 2.88 2.98 1twoA3 ASN 67 HB3 -0.06 0.04 0.08 -0.04 2.79 2.82 1twoA3 ASN 67 HD21 0.15 0.03 -0.01 -0.04 7.03 7.15 1twoA3 ASN 67 HD22 0.05 -0.01 0.04 -0.04 7.74 7.77 1twoA3 LEU 68 H -0.19 0.23 -0.21 -0.55 8.37 7.65 1twoA3 LEU 68 HA 0.02 -0.02 0.37 -0.75 4.35 3.97 1twoA3 LEU 68 HB2 0.06 -0.18 0.24 -0.04 1.64 1.71 1twoA3 LEU 68 HB3 0.00 0.25 -0.31 -0.04 1.64 1.54 1twoA3 LEU 68 HG 0.06 0.08 -0.21 -0.04 1.64 1.53 1twoA3 LEU 68 HD13 -0.06 -0.03 -0.50 -0.04 0.93 0.30 1twoA3 LEU 68 HD23 0.09 -0.01 -0.26 -0.04 0.89 0.68 1twoA3 HIS 69 H 0.11 0.10 0.09 -0.55 8.41 8.16 1twoA3 HIS 69 HA 0.03 0.10 0.75 -0.75 4.63 4.75 1twoA3 HIS 69 HB2 0.01 0.26 0.08 -0.04 3.26 3.57 1twoA3 HIS 69 HB3 0.02 0.07 -0.00 -0.04 3.20 3.24 1twoA3 HIS 69 HD2 -0.05 -0.13 -0.28 -0.04 6.97 6.46 1twoA3 HIS 69 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 1twoA3 HIS 70 H 0.15 0.15 0.04 -0.55 8.41 8.21 1twoA3 HIS 70 HA 0.06 0.01 0.29 -0.75 4.63 4.23 1twoA3 HIS 70 HB2 0.01 0.02 0.09 -0.04 3.26 3.34 1twoA3 HIS 70 HB3 0.03 0.04 0.01 -0.04 3.20 3.24 1twoA3 HIS 70 HD2 0.03 -0.01 -0.14 -0.04 6.97 6.81 1twoA3 HIS 70 HE1 0.05 0.03 -0.12 -0.04 7.75 7.67 1twoA3 GLY 71 H -0.44 0.11 0.08 -0.55 8.43 7.63 1twoA3 GLY 71 HA2 -0.13 -0.02 0.38 -0.51 4.01 3.73 1twoA3 GLY 71 HA3 -0.02 0.13 0.47 -0.51 4.01 4.08 1twoA3 ASN 72 H 0.04 0.56 -0.89 -0.55 8.53 7.70 1twoA3 ASN 72 HA 0.00 0.17 0.93 -0.75 4.76 5.12 1twoA3 ASN 72 HB2 0.01 -0.01 -0.10 -0.04 2.88 2.74 1twoA3 ASN 72 HB3 0.02 -0.03 0.11 -0.04 2.79 2.85 1twoA3 ASN 72 HD21 -0.03 -0.02 -0.03 -0.04 7.03 6.91 1twoA3 ASN 72 HD22 -0.01 -0.01 -0.05 -0.04 7.74 7.62 1twoA3 ALA 73 H 0.02 0.11 -0.09 -0.55 8.40 7.89 1twoA3 ALA 73 HA 0.09 -0.29 0.52 -0.75 4.34 3.90 1twoA3 ALA 73 HB3 0.05 -0.01 0.07 -0.04 1.41 1.48 1twoA3 LYS 74 H 0.11 -0.10 0.30 -0.55 8.42 8.18 1twoA3 LYS 74 HA 0.10 0.21 0.38 -0.75 4.32 4.25 1twoA3 LYS 74 HB2 0.13 -0.02 0.11 -0.04 1.87 2.05 1twoA3 LYS 74 HB3 0.27 -0.08 0.07 -0.04 1.79 2.01 1twoA3 LYS 74 HG2 0.08 0.07 0.04 -0.04 1.46 1.61 1twoA3 LYS 74 HG3 0.09 0.08 -0.00 -0.04 1.46 1.59 1twoA3 LYS 74 HD2 -0.02 0.10 0.01 -0.04 1.69 1.74 1twoA3 LYS 74 HD3 0.42 -0.19 0.08 -0.04 1.68 1.95 1twoA3 LYS 74 HE2 0.16 -0.02 0.03 -0.04 2.99 3.12 1twoA3 LYS 74 HE3 0.06 0.04 0.02 -0.04 2.99 3.07 1twoA3 ASP 75 H 0.25 0.21 0.11 -0.55 8.40 8.43 1twoA3 ASP 75 HA 0.01 0.16 0.32 -0.75 4.63 4.38 1twoA3 ASP 75 HB2 0.06 -0.01 0.09 -0.04 2.71 2.81 1twoA3 ASP 75 HB3 -0.16 0.03 0.08 -0.04 2.70 2.61 1twoA3 PHE 76 H 0.40 -0.11 -0.97 -0.55 8.34 7.10 1twoA3 PHE 76 HA -0.03 0.19 0.78 -0.75 4.62 4.81 1twoA3 PHE 76 HB2 -0.09 0.16 0.03 -0.04 3.15 3.21 1twoA3 PHE 76 HB3 -0.14 0.01 0.03 -0.04 3.06 2.92 1twoA3 PHE 76 HD2 -0.02 -0.14 -0.07 -0.04 7.28 7.01 1twoA3 PHE 76 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.28 1twoA3 PHE 76 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 1twoA3 ALA 77 H 0.11 0.12 -0.11 -0.55 8.40 7.97 1twoA3 ALA 77 HA -0.12 0.16 0.46 -0.75 4.34 4.08 1twoA3 ALA 77 HB3 0.12 -0.01 0.10 -0.04 1.41 1.57 1twoA3 MET 78 H 0.05 0.26 -0.09 -0.55 8.47 8.14 1twoA3 MET 78 HA 0.37 0.12 0.28 -0.75 4.52 4.54 1twoA3 MET 78 HB2 -0.85 -0.00 0.04 -0.04 2.15 1.30 1twoA3 MET 78 HB3 -0.55 -0.03 0.03 -0.04 2.03 1.44 1twoA3 MET 78 HG2 -0.16 -0.02 -0.02 -0.04 2.63 2.39 1twoA3 MET 78 HG3 -0.29 0.03 -0.05 -0.04 2.56 2.21 1twoA3 MET 78 HE3 -0.04 0.05 -0.33 -0.04 2.10 1.75 1twoA3 LYS 79 H 0.26 0.53 -1.04 -0.55 8.42 7.61 1twoA3 LYS 79 HA 0.05 0.12 0.61 -0.75 4.32 4.35 1twoA3 LYS 79 HB2 -0.03 0.01 -0.17 -0.04 1.87 1.64 1twoA3 LYS 79 HB3 -0.00 -0.00 -0.40 -0.04 1.79 1.34 1twoA3 LYS 79 HG2 -0.13 0.06 0.00 -0.04 1.46 1.35 1twoA3 LYS 79 HG3 -0.00 0.00 -0.32 -0.04 1.46 1.10 1twoA3 LYS 79 HD2 -0.02 -0.03 -0.09 -0.04 1.69 1.52 1twoA3 LYS 79 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 1twoA3 LYS 79 HE2 -0.06 0.04 -0.01 -0.04 2.99 2.91 1twoA3 LYS 79 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.84 1twoA3 HIS 80 H 0.34 0.58 0.09 -0.55 8.41 8.87 1twoA3 HIS 80 HA 0.03 0.06 0.49 -0.75 4.63 4.46 1twoA3 HIS 80 HB2 0.06 -0.06 0.20 -0.04 3.26 3.43 1twoA3 HIS 80 HB3 0.08 0.03 0.24 -0.04 3.20 3.50 1twoA3 HIS 80 HD2 0.08 -0.06 0.02 -0.04 6.97 6.97 1twoA3 HIS 80 HE1 0.13 -0.12 0.02 -0.04 7.75 7.74 1twoA3 GLY 81 H 0.21 -0.07 -0.64 -0.55 8.43 7.39 1twoA3 GLY 81 HA2 -0.07 0.17 0.63 -0.51 4.01 4.23 1twoA3 GLY 81 HA3 -0.11 -0.00 0.26 -0.51 4.01 3.65 1twoA3 ALA 82 H 0.09 0.46 -0.23 -0.55 8.40 8.18 1twoA3 ALA 82 HA 0.10 0.18 0.79 -0.75 4.34 4.66 1twoA3 ALA 82 HB3 0.17 -0.00 -0.29 -0.04 1.41 1.25 1twoA3 ASP 83 H 0.05 0.10 0.16 -0.55 8.40 8.16 1twoA3 ASP 83 HA 0.01 0.30 0.80 -0.75 4.63 4.99 1twoA3 ASP 83 HB2 0.00 -0.16 0.06 -0.04 2.71 2.56 1twoA3 ASP 83 HB3 0.00 0.15 0.09 -0.04 2.70 2.90 1twoA3 GLU 84 H -0.00 0.25 0.18 -0.55 8.60 8.48 1twoA3 GLU 84 HA -0.01 0.12 0.33 -0.75 4.29 3.97 1twoA3 GLU 84 HB2 -0.01 -0.00 0.17 -0.04 2.09 2.20 1twoA3 GLU 84 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 1twoA3 GLU 84 HG2 -0.02 0.02 0.06 -0.04 2.34 2.36 1twoA3 GLU 84 HG3 -0.02 0.03 0.10 -0.04 2.34 2.42 1twoA3 THR 85 H -0.00 -0.00 -0.66 -0.55 8.28 7.07 1twoA3 THR 85 HA -0.01 0.09 0.49 -0.75 4.39 4.21 1twoA3 THR 85 HB -0.01 0.02 0.06 -0.04 4.32 4.35 1twoA3 THR 85 HG23 0.00 -0.03 -0.06 -0.04 1.22 1.10 1twoA3 MET 86 H 0.01 0.45 0.05 -0.55 8.47 8.43 1twoA3 MET 86 HA 0.02 -0.08 0.36 -0.75 4.52 4.07 1twoA3 MET 86 HB2 0.11 -0.02 0.11 -0.04 2.15 2.31 1twoA3 MET 86 HB3 0.05 -0.05 0.22 -0.04 2.03 2.20 1twoA3 MET 86 HG2 -0.07 -0.04 -0.72 -0.04 2.63 1.76 1twoA3 MET 86 HG3 -0.01 0.11 -0.08 -0.04 2.56 2.54 1twoA3 MET 86 HE3 -0.04 -0.05 -0.03 -0.04 2.10 1.94 1twoA3 ALA 87 H -0.02 0.28 -0.53 -0.55 8.40 7.58 1twoA3 ALA 87 HA -0.06 0.04 0.32 -0.75 4.34 3.89 1twoA3 ALA 87 HB3 -0.03 0.04 0.09 -0.04 1.41 1.46 1twoA3 GLN 88 H -0.03 0.31 -0.08 -0.55 8.47 8.12 1twoA3 GLN 88 HA -0.06 0.15 0.79 -0.75 4.36 4.49 1twoA3 GLN 88 HB2 -0.04 -0.00 0.05 -0.04 2.15 2.11 1twoA3 GLN 88 HB3 -0.03 0.01 0.16 -0.04 2.02 2.12 1twoA3 GLN 88 HG2 -0.07 -0.02 -0.12 -0.04 2.40 2.14 1twoA3 GLN 88 HG3 -0.05 -0.00 -0.03 -0.04 2.39 2.27 1twoA3 GLN 88 HE21 -0.03 -0.02 -0.04 -0.04 6.97 6.85 1twoA3 GLN 88 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.60 1twoA3 GLN 89 H -0.03 1.09 0.21 -0.55 8.47 9.19 1twoA3 GLN 89 HA -0.03 0.03 0.33 -0.75 4.36 3.94 1twoA3 GLN 89 HB2 -0.00 -0.02 -0.39 -0.04 2.15 1.69 1twoA3 GLN 89 HB3 0.01 0.01 -0.08 -0.04 2.02 1.92 1twoA3 GLN 89 HG2 -0.01 0.01 0.03 -0.04 2.40 2.39 1twoA3 GLN 89 HG3 -0.01 -0.06 -0.05 -0.04 2.39 2.23 1twoA3 GLN 89 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.90 1twoA3 GLN 89 HE22 -0.01 0.07 -0.01 -0.04 7.69 7.70 1twoA3 LEU 90 H -0.03 0.60 -0.06 -0.55 8.37 8.34 1twoA3 LEU 90 HA 0.03 -0.07 0.41 -0.75 4.35 3.96 1twoA3 LEU 90 HB2 -0.10 0.42 0.12 -0.04 1.64 2.04 1twoA3 LEU 90 HB3 -0.10 -0.05 -0.02 -0.04 1.64 1.42 1twoA3 LEU 90 HG -0.03 -0.09 0.07 -0.04 1.64 1.55 1twoA3 LEU 90 HD13 0.11 -0.05 0.10 -0.04 0.93 1.04 1twoA3 LEU 90 HD23 -0.77 0.01 -0.03 -0.04 0.89 0.06 1twoA3 VAL 91 H -0.07 0.32 -0.39 -0.55 8.24 7.54 1twoA3 VAL 91 HA -0.05 -0.05 0.28 -0.75 4.13 3.56 1twoA3 VAL 91 HB -0.21 0.11 0.07 -0.04 2.12 2.06 1twoA3 VAL 91 HG13 -0.40 -0.03 0.08 -0.04 0.97 0.59 1twoA3 VAL 91 HG23 -0.07 -0.04 0.19 -0.04 0.95 1.00 1twoA3 ASP 92 H -0.06 0.66 -0.84 -0.55 8.40 7.60 1twoA3 ASP 92 HA -0.10 0.07 0.56 -0.75 4.63 4.40 1twoA3 ASP 92 HB2 -0.04 -0.02 0.20 -0.04 2.71 2.81 1twoA3 ASP 92 HB3 -0.01 -0.17 0.28 -0.04 2.70 2.75 1twoA3 ILE 93 H 0.02 0.29 0.18 -0.55 8.25 8.18 1twoA3 ILE 93 HA 0.04 0.09 0.51 -0.75 4.18 4.07 1twoA3 ILE 93 HB 0.05 0.02 0.07 -0.04 1.89 1.99 1twoA3 ILE 93 HG12 0.07 -0.02 -0.30 -0.04 1.49 1.20 1twoA3 ILE 93 HG13 0.09 0.16 -0.12 -0.04 1.21 1.29 1twoA3 ILE 93 HG23 0.03 0.00 0.05 -0.04 0.93 0.97 1twoA3 ILE 93 HD13 0.07 0.03 0.13 -0.04 0.88 1.07 1twoA3 ILE 94 H 0.05 0.71 0.14 -0.55 8.25 8.60 1twoA3 ILE 94 HA 0.06 -0.09 0.39 -0.75 4.18 3.79 1twoA3 ILE 94 HB 0.06 0.16 -0.19 -0.04 1.89 1.88 1twoA3 ILE 94 HG12 0.07 -0.12 0.06 -0.04 1.49 1.47 1twoA3 ILE 94 HG13 0.00 -0.12 0.03 -0.04 1.21 1.08 1twoA3 ILE 94 HG23 0.04 -0.01 -0.01 -0.04 0.93 0.91 1twoA3 ILE 94 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 1twoA3 HIS 95 H 0.15 0.27 -1.14 -0.55 8.41 7.15 1twoA3 HIS 95 HA -0.00 0.02 0.49 -0.75 4.63 4.38 1twoA3 HIS 95 HB2 0.00 0.37 0.23 -0.04 3.26 3.82 1twoA3 HIS 95 HB3 -0.00 -0.11 0.03 -0.04 3.20 3.08 1twoA3 HIS 95 HD2 -0.01 -0.15 -0.08 -0.04 6.97 6.68 1twoA3 HIS 95 HE1 -0.01 -0.07 0.02 -0.04 7.75 7.65 1twoA3 GLY 96 H 0.09 0.47 -0.04 -0.55 8.43 8.40 1twoA3 GLY 96 HA2 0.03 0.10 0.61 -0.51 4.01 4.24 1twoA3 GLY 96 HA3 0.04 0.01 0.35 -0.51 4.01 3.90 1twoA3 CYS 97 H 0.05 0.42 -0.09 -0.55 8.50 8.33 1twoA3 CYS 97 HA 0.01 0.16 0.67 -0.75 4.58 4.67 1twoA3 CYS 97 HB2 0.05 -0.00 0.06 -0.04 2.97 3.04 1twoA3 CYS 97 HB3 0.03 -0.02 -0.12 -0.04 2.97 2.82 1twoA3 GLU 98 H 0.03 0.49 0.15 -0.55 8.60 8.72 1twoA3 GLU 98 HA 0.01 0.04 0.36 -0.75 4.29 3.94 1twoA3 GLU 98 HB2 0.02 -0.02 0.23 -0.04 2.09 2.28 1twoA3 GLU 98 HB3 -0.02 0.05 0.09 -0.04 1.99 2.07 1twoA3 GLU 98 HG2 -0.00 0.02 0.12 -0.04 2.34 2.43 1twoA3 GLU 98 HG3 -0.00 -0.05 0.03 -0.04 2.34 2.28 1twoA3 LYS 99 H -0.01 0.13 -0.89 -0.55 8.42 7.09 1twoA3 LYS 99 HA -0.04 0.05 0.43 -0.75 4.32 4.00 1twoA3 LYS 99 HB2 -0.04 -0.10 0.06 -0.04 1.87 1.75 1twoA3 LYS 99 HB3 -0.06 0.22 0.10 -0.04 1.79 2.01 1twoA3 LYS 99 HG2 -0.00 0.10 0.21 -0.04 1.46 1.73 1twoA3 LYS 99 HG3 -0.01 0.06 -0.23 -0.04 1.46 1.24 1twoA3 LYS 99 HD2 -0.01 -0.07 -0.11 -0.04 1.69 1.45 1twoA3 LYS 99 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.58 1twoA3 LYS 99 HE2 -0.00 0.22 0.01 -0.04 2.99 3.18 1twoA3 LYS 99 HE3 -0.01 -0.06 -0.16 -0.04 2.99 2.72 1twoA3 SER 100 H -0.00 0.33 -0.36 -0.55 8.46 7.88 1twoA3 SER 100 HA -0.01 0.09 0.75 -0.75 4.49 4.57 1twoA3 SER 100 HB2 -0.00 0.29 0.23 -0.04 3.95 4.43 1twoA3 SER 100 HB3 -0.00 -0.09 0.05 -0.04 3.93 3.84 1twoA3 ALA 101 H -0.00 0.35 -0.40 -0.55 8.40 7.81 1twoA3 ALA 101 HA 0.01 0.13 0.88 -0.75 4.34 4.60 1twoA3 ALA 101 HB3 0.01 -0.00 -0.11 -0.04 1.41 1.26 1twoA3 PRO 102 HA -0.00 0.24 0.48 -0.51 4.44 4.64 1twoA3 PRO 102 HB2 -0.00 -0.06 -0.03 -0.04 2.28 2.15 1twoA3 PRO 102 HB3 -0.01 0.10 0.04 -0.04 2.02 2.11 1twoA3 PRO 102 HG2 0.00 -0.11 -0.03 -0.04 2.03 1.86 1twoA3 PRO 102 HG3 -0.00 0.10 -0.04 -0.04 2.03 2.05 1twoA3 PRO 102 HD2 0.00 -0.01 0.10 -0.04 3.68 3.74 1twoA3 PRO 102 HD3 -0.00 0.32 -0.68 -0.04 3.65 3.26 1twoA3 PRO 103 HA 0.01 0.11 0.46 -0.51 4.44 4.51 1twoA3 PRO 103 HB2 0.01 -0.01 0.19 -0.04 2.28 2.43 1twoA3 PRO 103 HB3 0.00 0.04 0.11 -0.04 2.02 2.14 1twoA3 PRO 103 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 1twoA3 PRO 103 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 1twoA3 PRO 103 HD2 -0.00 0.09 0.09 -0.04 3.68 3.81 1twoA3 PRO 103 HD3 -0.00 0.20 0.19 -0.04 3.65 4.00 1twoA3 ASN 104 H 0.01 0.53 -0.84 -0.55 8.53 7.68 1twoA3 ASN 104 HA 0.01 0.09 0.31 -0.75 4.76 4.42 1twoA3 ASN 104 HB2 0.01 0.16 -0.03 -0.04 2.88 2.98 1twoA3 ASN 104 HB3 0.01 -0.15 -0.14 -0.04 2.79 2.48 1twoA3 ASN 104 HD21 0.01 0.09 -0.02 -0.04 7.03 7.07 1twoA3 ASN 104 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 1twoA3 ASP 105 H 0.01 0.19 0.17 -0.55 8.40 8.22 1twoA3 ASP 105 HA 0.01 0.16 0.38 -0.75 4.63 4.42 1twoA3 ASP 105 HB2 0.01 -0.02 0.15 -0.04 2.71 2.81 1twoA3 ASP 105 HB3 0.01 0.02 -0.01 -0.04 2.70 2.68 1twoA3 ASP 106 H 0.02 0.06 -0.58 -0.55 8.40 7.35 1twoA3 ASP 106 HA 0.02 0.19 0.54 -0.75 4.63 4.63 1twoA3 ASP 106 HB2 0.02 0.03 0.02 -0.04 2.71 2.74 1twoA3 ASP 106 HB3 0.02 -0.02 0.05 -0.04 2.70 2.71 1twoA3 LYS 107 H 0.03 0.44 -0.92 -0.55 8.42 7.41 1twoA3 LYS 107 HA 0.04 -0.12 0.36 -0.75 4.32 3.85 1twoA3 LYS 107 HB2 0.04 0.09 0.04 -0.04 1.87 2.00 1twoA3 LYS 107 HB3 0.06 -0.02 -0.03 -0.04 1.79 1.76 1twoA3 LYS 107 HG2 0.03 -0.10 0.06 -0.04 1.46 1.42 1twoA3 LYS 107 HG3 0.02 0.31 -0.08 -0.04 1.46 1.67 1twoA3 LYS 107 HD2 0.05 -0.05 -0.02 -0.04 1.69 1.63 1twoA3 LYS 107 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1twoA3 LYS 107 HE2 0.02 0.07 -0.04 -0.04 2.99 2.99 1twoA3 LYS 107 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.95 1twoA3 CYS 108 H 0.04 0.12 -0.70 -0.55 8.50 7.42 1twoA3 CYS 108 HA 0.08 0.06 0.33 -0.75 4.58 4.30 1twoA3 CYS 108 HB2 0.03 0.04 0.05 -0.04 2.97 3.04 1twoA3 CYS 108 HB3 0.04 -0.02 0.02 -0.04 2.97 2.97 1twoA3 MET 109 H 0.04 0.45 -0.01 -0.55 8.47 8.41 1twoA3 MET 109 HA 0.06 0.14 0.75 -0.75 4.52 4.72 1twoA3 MET 109 HB2 0.04 -0.06 0.03 -0.04 2.15 2.12 1twoA3 MET 109 HB3 0.03 0.04 -0.04 -0.04 2.03 2.02 1twoA3 MET 109 HG2 0.05 -0.01 0.02 -0.04 2.63 2.64 1twoA3 MET 109 HG3 0.04 -0.01 -0.02 -0.04 2.56 2.53 1twoA3 MET 109 HE3 0.05 -0.02 0.06 -0.04 2.10 2.15 1twoA3 LYS 110 H 0.04 0.36 -0.26 -0.55 8.42 8.01 1twoA3 LYS 110 HA 0.03 0.19 0.67 -0.75 4.32 4.45 1twoA3 LYS 110 HB2 0.03 -0.11 -0.52 -0.04 1.87 1.23 1twoA3 LYS 110 HB3 0.03 -0.01 0.04 -0.04 1.79 1.80 1twoA3 LYS 110 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 1twoA3 LYS 110 HG3 0.01 0.04 -0.00 -0.04 1.46 1.47 1twoA3 LYS 110 HD2 0.02 -0.10 -0.16 -0.04 1.69 1.41 1twoA3 LYS 110 HD3 0.01 -0.07 -0.05 -0.04 1.68 1.54 1twoA3 LYS 110 HE2 0.01 0.10 0.05 -0.04 2.99 3.11 1twoA3 LYS 110 HE3 0.01 0.04 0.07 -0.04 2.99 3.07 1twoA3 THR 111 H 0.04 0.10 0.18 -0.55 8.28 8.05 1twoA3 THR 111 HA 0.02 0.11 0.36 -0.75 4.39 4.13 1twoA3 THR 111 HB 0.06 0.10 0.09 -0.04 4.32 4.52 1twoA3 THR 111 HG23 -0.02 -0.02 0.07 -0.04 1.22 1.21 1twoA3 ILE 112 H 0.07 0.39 -0.49 -0.55 8.25 7.67 1twoA3 ILE 112 HA 0.08 -0.05 0.31 -0.75 4.18 3.77 1twoA3 ILE 112 HB 0.12 0.39 0.10 -0.04 1.89 2.46 1twoA3 ILE 112 HG12 0.18 0.00 0.10 -0.04 1.49 1.72 1twoA3 ILE 112 HG13 0.15 -0.13 0.11 -0.04 1.21 1.31 1twoA3 ILE 112 HG23 0.08 -0.05 -0.26 -0.04 0.93 0.66 1twoA3 ILE 112 HD13 0.16 -0.04 -0.17 -0.04 0.88 0.79 1twoA3 ASP 113 H 0.05 0.56 -0.43 -0.55 8.40 8.03 1twoA3 ASP 113 HA 0.04 -0.07 0.29 -0.75 4.63 4.13 1twoA3 ASP 113 HB2 0.02 0.29 0.17 -0.04 2.71 3.15 1twoA3 ASP 113 HB3 0.02 -0.03 -0.09 -0.04 2.70 2.56 1twoA3 VAL 114 H 0.03 0.58 -0.29 -0.55 8.24 8.02 1twoA3 VAL 114 HA 0.06 0.00 0.68 -0.75 4.13 4.11 1twoA3 VAL 114 HB 0.02 0.04 0.11 -0.04 2.12 2.24 1twoA3 VAL 114 HG13 0.04 -0.04 0.08 -0.04 0.97 1.00 1twoA3 VAL 114 HG23 0.02 0.02 0.04 -0.04 0.95 0.99 1twoA3 ALA 115 H 0.03 0.65 0.14 -0.55 8.40 8.67 1twoA3 ALA 115 HA 0.08 -0.03 0.35 -0.75 4.34 3.98 1twoA3 ALA 115 HB3 -0.02 -0.00 0.03 -0.04 1.41 1.38 1twoA3 MET 116 H 0.08 0.48 -0.79 -0.55 8.47 7.69 1twoA3 MET 116 HA 0.07 0.11 0.84 -0.75 4.52 4.79 1twoA3 MET 116 HB2 0.01 -0.03 0.01 -0.04 2.15 2.10 1twoA3 MET 116 HB3 0.11 -0.02 -0.07 -0.04 2.03 2.02 1twoA3 MET 116 HG2 0.06 0.13 0.06 -0.04 2.63 2.83 1twoA3 MET 116 HG3 0.05 0.09 -0.21 -0.04 2.56 2.46 1twoA3 MET 116 HE3 -0.04 0.05 0.03 -0.04 2.10 2.10 1twoA3 CYS 117 H 0.08 0.27 0.00 -0.55 8.50 8.30 1twoA3 CYS 117 HA 0.07 0.03 0.42 -0.75 4.58 4.35 1twoA3 CYS 117 HB2 0.06 0.28 0.37 -0.04 2.97 3.64 1twoA3 CYS 117 HB3 0.09 -0.05 0.15 -0.04 2.97 3.12 1twoA3 PHE 118 H 0.22 0.54 -0.13 -0.55 8.34 8.43 1twoA3 PHE 118 HA 0.02 0.03 0.42 -0.75 4.62 4.33 1twoA3 PHE 118 HB2 0.03 -0.00 0.06 -0.04 3.15 3.20 1twoA3 PHE 118 HB3 0.03 0.09 0.02 -0.04 3.06 3.17 1twoA3 PHE 118 HD2 0.03 -0.01 0.00 -0.04 7.28 7.27 1twoA3 PHE 118 HE2 0.05 -0.03 -0.11 -0.04 7.38 7.24 1twoA3 PHE 118 HZ 0.06 -0.00 -0.16 -0.04 7.32 7.17 1twoA3 LYS 119 H -0.03 0.21 -0.33 -0.55 8.42 7.73 1twoA3 LYS 119 HA -0.49 0.03 0.41 -0.75 4.32 3.52 1twoA3 LYS 119 HB2 -0.05 0.16 0.18 -0.04 1.87 2.12 1twoA3 LYS 119 HB3 -0.07 0.07 0.01 -0.04 1.79 1.76 1twoA3 LYS 119 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.36 1twoA3 LYS 119 HG3 -0.25 -0.02 0.04 -0.04 1.46 1.19 1twoA3 LYS 119 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1twoA3 LYS 119 HD3 0.10 0.11 0.03 -0.04 1.68 1.87 1twoA3 LYS 119 HE2 0.40 0.00 -0.06 -0.04 2.99 3.29 1twoA3 LYS 119 HE3 0.21 -0.03 -0.05 -0.04 2.99 3.08 1twoA3 LYS 120 H -0.00 0.65 -0.38 -0.55 8.42 8.13 1twoA3 LYS 120 HA 0.05 -0.02 0.28 -0.75 4.32 3.88 1twoA3 LYS 120 HB2 0.09 0.20 0.22 -0.04 1.87 2.34 1twoA3 LYS 120 HB3 0.17 -0.06 -0.01 -0.04 1.79 1.85 1twoA3 LYS 120 HG2 0.23 -0.04 0.05 -0.04 1.46 1.65 1twoA3 LYS 120 HG3 0.04 0.07 -0.01 -0.04 1.46 1.51 1twoA3 LYS 120 HD2 0.19 -0.11 -0.06 -0.04 1.69 1.67 1twoA3 LYS 120 HD3 0.09 -0.00 -0.10 -0.04 1.68 1.63 1twoA3 LYS 120 HE2 0.31 0.01 0.00 -0.04 2.99 3.27 1twoA3 LYS 120 HE3 -0.04 -0.07 -0.00 -0.04 2.99 2.84 1twoA3 GLU 121 H -0.01 0.41 -0.55 -0.55 8.60 7.90 1twoA3 GLU 121 HA -0.04 0.03 0.34 -0.75 4.29 3.87 1twoA3 GLU 121 HB2 0.02 0.10 0.10 -0.04 2.09 2.26 1twoA3 GLU 121 HB3 0.02 -0.09 0.05 -0.04 1.99 1.93 1twoA3 GLU 121 HG2 0.07 -0.07 0.05 -0.04 2.34 2.35 1twoA3 GLU 121 HG3 0.12 0.20 0.23 -0.04 2.34 2.85 1twoA3 ILE 122 H -0.15 0.42 -0.28 -0.55 8.25 7.70 1twoA3 ILE 122 HA -0.17 0.10 0.51 -0.75 4.18 3.86 1twoA3 ILE 122 HB -0.15 0.04 0.07 -0.04 1.89 1.82 1twoA3 ILE 122 HG12 -0.29 0.08 0.16 -0.04 1.49 1.41 1twoA3 ILE 122 HG13 -0.21 -0.01 0.04 -0.04 1.21 0.99 1twoA3 ILE 122 HG23 -0.14 -0.01 0.05 -0.04 0.93 0.78 1twoA3 ILE 122 HD13 -0.11 0.01 -0.08 -0.04 0.88 0.66 1twoA3 HIS 123 H -0.07 0.35 -0.18 -0.55 8.41 7.97 1twoA3 HIS 123 HA -0.39 -0.09 0.31 -0.75 4.63 3.71 1twoA3 HIS 123 HB2 -0.15 -0.23 -0.05 -0.04 3.26 2.79 1twoA3 HIS 123 HB3 -0.15 0.09 0.05 -0.04 3.20 3.14 1twoA3 HIS 123 HD2 0.00 0.00 0.02 -0.04 6.97 6.95 1twoA3 HIS 123 HE1 0.10 -0.06 -0.10 -0.04 7.75 7.66 1twoA3 LYS 124 H -0.38 0.19 -1.22 -0.55 8.42 6.46 1twoA3 LYS 124 HA -0.44 0.28 0.75 -0.75 4.32 4.16 1twoA3 LYS 124 HB2 -0.24 0.10 0.11 -0.04 1.87 1.80 1twoA3 LYS 124 HB3 -0.23 -0.06 0.17 -0.04 1.79 1.63 1twoA3 LYS 124 HG2 -0.69 -0.06 -0.09 -0.04 1.46 0.58 1twoA3 LYS 124 HG3 -0.60 0.16 -0.09 -0.04 1.46 0.89 1twoA3 LYS 124 HD2 -0.11 -0.05 -0.06 -0.04 1.69 1.43 1twoA3 LYS 124 HD3 -0.13 0.01 0.03 -0.04 1.68 1.54 1twoA3 LYS 124 HE2 -0.12 0.03 0.02 -0.04 2.99 2.89 1twoA3 LYS 124 HE3 -0.06 -0.04 -0.03 -0.04 2.99 2.82 1twoA3 LEU 125 H -0.61 0.32 -0.37 -0.55 8.37 7.16 1twoA3 LEU 125 HA -0.27 -0.00 0.39 -0.75 4.35 3.72 1twoA3 LEU 125 HB2 -0.41 -0.10 0.17 -0.04 1.64 1.26 1twoA3 LEU 125 HB3 -0.35 -0.00 0.16 -0.04 1.64 1.41 1twoA3 LEU 125 HG -0.85 0.24 0.07 -0.04 1.64 1.06 1twoA3 LEU 125 HD13 -2.44 0.05 0.04 -0.04 0.93 -1.45 1twoA3 LEU 125 HD23 -0.63 -0.01 0.06 -0.04 0.89 0.26 1twoA3 ASN 126 H -0.64 0.03 0.11 -0.55 8.53 7.49 1twoA3 ASN 126 HA -0.07 0.22 0.77 -0.75 4.76 4.93 1twoA3 ASN 126 HB2 -0.00 -0.01 0.06 -0.04 2.88 2.88 1twoA3 ASN 126 HB3 0.17 -0.03 0.06 -0.04 2.79 2.95 1twoA3 ASN 126 HD21 0.39 -0.01 -0.23 -0.04 7.03 7.14 1twoA3 ASN 126 HD22 0.13 -0.03 -0.04 -0.04 7.74 7.76 1twoA3 TRP 127 H -0.62 -0.01 -0.08 -0.55 7.97 6.71 1twoA3 TRP 127 HA -0.02 0.10 0.69 -0.75 4.62 4.63 1twoA3 TRP 127 HB2 0.02 0.09 -0.03 -0.04 3.23 3.28 1twoA3 TRP 127 HB3 -0.00 -0.01 0.05 -0.04 3.23 3.22 1twoA3 TRP 127 HD1 -0.04 0.00 -0.19 -0.04 7.22 6.95 1twoA3 TRP 127 HE1 -0.08 0.02 0.03 -0.04 10.20 10.12 1twoA3 TRP 127 HE3 0.12 0.05 0.06 -0.04 7.59 7.77 1twoA3 TRP 127 HZ2 -0.14 0.01 0.06 -0.04 7.44 7.33 1twoA3 TRP 127 HZ3 0.05 -0.14 0.09 -0.04 7.13 7.09 1twoA3 TRP 127 HH2 0.16 0.12 0.13 -0.04 7.19 7.56 1twoA3 VAL 128 H 0.15 0.15 0.14 -0.55 8.24 8.13 1twoA3 VAL 128 HA 0.00 0.32 0.93 -0.75 4.13 4.63 1twoA3 VAL 128 HB 0.02 -0.01 -0.00 -0.04 2.12 2.08 1twoA3 VAL 128 HG13 -0.01 0.08 -0.20 -0.04 0.97 0.80 1twoA3 VAL 128 HG23 0.05 -0.01 0.14 -0.04 0.95 1.08 1twoA3 PRO 129 HA 0.13 0.10 0.46 -0.51 4.44 4.63 1twoA3 PRO 129 HB2 0.17 -0.01 0.08 -0.04 2.28 2.48 1twoA3 PRO 129 HB3 0.29 0.04 0.04 -0.04 2.02 2.35 1twoA3 PRO 129 HG2 0.07 0.01 -0.01 -0.04 2.03 2.06 1twoA3 PRO 129 HG3 0.08 0.07 -0.03 -0.04 2.03 2.11 1twoA3 PRO 129 HD2 -0.03 0.11 0.08 -0.04 3.68 3.79 1twoA3 PRO 129 HD3 -0.08 0.32 0.08 -0.04 3.65 3.93 1twoA3 ASN 130 H 0.06 0.64 -0.46 -0.55 8.53 8.22 1twoA3 ASN 130 HA 0.03 0.01 0.22 -0.75 4.76 4.27 1twoA3 ASN 130 HB2 0.02 -0.01 0.05 -0.04 2.88 2.90 1twoA3 ASN 130 HB3 0.03 0.01 0.09 -0.04 2.79 2.88 1twoA3 ASN 130 HD21 0.02 -0.01 -0.09 -0.04 7.03 6.91 1twoA3 ASN 130 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.65 1twoA3 MET 131 H 0.06 0.00 -0.71 -0.55 8.47 7.27 1twoA3 MET 131 HA 0.03 0.26 1.03 -0.75 4.52 5.10 1twoA3 MET 131 HB2 0.03 -0.06 -0.01 -0.04 2.15 2.07 1twoA3 MET 131 HB3 0.04 -0.02 0.11 -0.04 2.03 2.11 1twoA3 MET 131 HG2 0.03 0.07 -0.03 -0.04 2.63 2.66 1twoA3 MET 131 HG3 0.02 -0.01 -0.02 -0.04 2.56 2.50 1twoA3 MET 131 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.03 1twoA3 ASP 132 H 0.04 0.51 0.21 -0.55 8.40 8.61 1twoA3 ASP 132 HA 0.07 0.20 1.01 -0.75 4.63 5.16 1twoA3 ASP 132 HB2 0.06 0.07 0.15 -0.04 2.71 2.94 1twoA3 ASP 132 HB3 0.05 -0.19 0.05 -0.04 2.70 2.57 1twoA3 LEU 133 H 0.03 0.33 0.04 -0.55 8.37 8.22 1twoA3 LEU 133 HA 0.01 -0.08 0.51 -0.75 4.35 4.04 1twoA3 LEU 133 HB2 0.01 -0.06 -0.00 -0.04 1.64 1.55 1twoA3 LEU 133 HB3 0.02 0.13 -0.48 -0.04 1.64 1.26 1twoA3 LEU 133 HG 0.01 0.03 -0.12 -0.04 1.64 1.52 1twoA3 LEU 133 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 1twoA3 LEU 133 HD23 0.01 -0.02 -0.37 -0.04 0.89 0.46 1twoA3 VAL 134 H -0.01 -0.09 0.15 -0.55 8.24 7.73 1twoA3 VAL 134 HA -0.02 0.32 0.99 -0.75 4.13 4.67 1twoA3 VAL 134 HB -0.04 -0.12 0.14 -0.04 2.12 2.06 1twoA3 VAL 134 HG13 -0.05 0.04 -0.10 -0.04 0.97 0.81 1twoA3 VAL 134 HG23 -0.10 0.01 -0.17 -0.04 0.95 0.64 1twoA3 ILE 135 H -0.02 -0.05 0.21 -0.55 8.25 7.84 1twoA3 ILE 135 HA -0.01 0.31 0.88 -0.75 4.18 4.61 1twoA3 ILE 135 HB -0.01 0.06 0.05 -0.04 1.89 1.95 1twoA3 ILE 135 HG12 -0.01 -0.26 0.08 -0.04 1.49 1.25 1twoA3 ILE 135 HG13 -0.01 0.09 -0.02 -0.04 1.21 1.23 1twoA3 ILE 135 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.84 1twoA3 ILE 135 HD13 -0.03 -0.00 0.00 -0.04 0.88 0.82 1twoA3 GLY 136 H -0.00 -0.20 0.08 -0.55 8.43 7.76 1twoA3 GLY 136 HA2 0.00 0.03 0.26 -0.51 4.01 3.79 1twoA3 GLY 136 HA3 0.00 0.20 0.52 -0.51 4.01 4.22 1twoA3 GLU 137 H -0.00 -0.16 -0.04 -0.55 8.60 7.85 1twoA3 GLU 137 HA 0.00 0.30 0.87 -0.75 4.29 4.70 1twoA3 GLU 137 HB2 -0.00 -0.09 -0.05 -0.04 2.09 1.90 1twoA3 GLU 137 HB3 -0.00 0.09 -0.04 -0.04 1.99 2.00 1twoA3 GLU 137 HG2 -0.00 0.06 0.02 -0.04 2.34 2.39 1twoA3 GLU 137 HG3 -0.00 0.04 -0.12 -0.04 2.34 2.22 1twoA3 VAL 138 H 0.00 0.16 0.11 -0.55 8.24 7.97 1twoA3 VAL 138 HA 0.00 0.08 0.48 -0.75 4.13 3.95 1twoA3 VAL 138 HB 0.00 0.05 0.08 -0.04 2.12 2.21 1twoA3 VAL 138 HG13 0.00 0.01 0.08 -0.04 0.97 1.01 1twoA3 VAL 138 HG23 0.00 -0.00 0.14 -0.04 0.95 1.05 1twoA3 LEU 139 H 0.00 0.27 0.29 -0.55 8.37 8.40 1twoA3 LEU 139 HA 0.01 0.06 0.38 -0.75 4.35 4.04 1twoA3 LEU 139 HB2 -0.00 0.03 -0.63 -0.04 1.64 1.00 1twoA3 LEU 139 HB3 -0.00 -0.10 -0.10 -0.04 1.64 1.40 1twoA3 LEU 139 HG -0.00 -0.03 0.01 -0.04 1.64 1.57 1twoA3 LEU 139 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 1twoA3 LEU 139 HD23 0.00 -0.01 0.13 -0.04 0.89 0.98 1twoA3 ALA 140 H 0.00 0.20 0.19 -0.55 8.40 8.25 1twoA3 ALA 140 HA 0.02 0.18 0.67 -0.75 4.34 4.45 1twoA3 ALA 140 HB3 0.01 -0.02 -0.16 -0.04 1.41 1.20 1twoA3 GLU 141 H 0.03 0.06 0.16 -0.55 8.60 8.30 1twoA3 GLU 141 HA 0.02 0.07 0.53 -0.75 4.29 4.15 1twoA3 GLU 141 HB2 0.04 -0.02 0.16 -0.04 2.09 2.23 1twoA3 GLU 141 HB3 0.03 0.03 0.29 -0.04 1.99 2.31 1twoA3 GLU 141 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1twoA3 GLU 141 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 1twoA3 VAL 142 H 0.01 0.34 0.22 -0.55 8.24 8.27 1twoA3 VAL 142 HA 0.01 0.17 0.46 -0.75 4.13 4.02 1twoA3 VAL 142 HB 0.01 0.00 0.08 -0.04 2.12 2.16 1twoA3 VAL 142 HG13 0.01 -0.00 0.01 -0.04 0.97 0.94 1twoA3 VAL 142 HG23 0.01 0.03 -0.14 -0.04 0.95 0.81