============================================================================= 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 -6.995 -2.147 -2.619 -99.200 -91.000 TYR 34 0.840 -4.880 -6.536 -4.070 -99.200 -91.000 PHE 36 1.000 4.197 -11.108 -9.445 -99.200 -91.000 TRP 37 1.040 3.692 -1.577 -4.506 -99.200 -91.000 TRP6 37 1.020 2.410 -0.693 -2.749 -99.200 -91.000 TYR 41 0.840 11.386 1.464 -2.688 -99.200 -91.000 HIS 69 0.900 -4.257 0.439 14.550 -99.200 -91.000 HIS 70 0.900 -1.263 1.295 5.050 -99.200 -91.000 PHE 76 1.000 -2.837 -10.624 17.181 -99.200 -91.000 HIS 80 0.900 -1.740 -11.522 12.048 -99.200 -91.000 HIS 95 0.900 17.098 -1.761 13.167 -99.200 -91.000 PHE 118 1.000 7.363 -7.466 5.586 -99.200 -91.000 HIS 123 0.900 11.963 -8.283 -7.172 -99.200 -91.000 TRP 127 1.040 9.878 -14.401 -8.731 -99.200 -91.000 TRP6 127 1.020 9.091 -12.192 -8.854 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1twoA16 SER 1 HA -0.02 -0.07 0.20 -0.75 4.49 3.84 1twoA16 SER 1 HB2 -0.03 -0.01 0.11 -0.04 3.95 3.98 1twoA16 SER 1 HB3 -0.03 -0.00 -0.00 -0.04 3.93 3.85 1twoA16 PRO 2 HA -0.07 0.21 0.48 -0.51 4.44 4.56 1twoA16 PRO 2 HB2 -0.06 -0.12 0.17 -0.04 2.28 2.22 1twoA16 PRO 2 HB3 -0.05 0.12 0.13 -0.04 2.02 2.17 1twoA16 PRO 2 HG2 -0.03 -0.05 0.03 -0.04 2.03 1.94 1twoA16 PRO 2 HG3 -0.02 0.10 0.06 -0.04 2.03 2.13 1twoA16 PRO 2 HD2 -0.03 0.02 0.10 -0.04 3.68 3.74 1twoA16 PRO 2 HD3 -0.02 0.26 0.14 -0.04 3.65 3.99 1twoA16 GLU 3 H -0.12 0.21 0.12 -0.55 8.60 8.27 1twoA16 GLU 3 HA -0.25 0.12 0.40 -0.75 4.29 3.81 1twoA16 GLU 3 HB2 -0.20 0.02 0.09 -0.04 2.09 1.97 1twoA16 GLU 3 HB3 -0.33 0.03 -0.04 -0.04 1.99 1.61 1twoA16 GLU 3 HG2 -1.87 -0.03 0.06 -0.04 2.34 0.46 1twoA16 GLU 3 HG3 -0.73 0.12 0.14 -0.04 2.34 1.83 1twoA16 ILE 4 H -0.05 0.00 -0.52 -0.55 8.25 7.13 1twoA16 ILE 4 HA 0.01 0.07 0.28 -0.75 4.18 3.79 1twoA16 ILE 4 HB -0.02 0.03 -0.08 -0.04 1.89 1.78 1twoA16 ILE 4 HG12 -0.02 -0.07 -0.03 -0.04 1.49 1.33 1twoA16 ILE 4 HG13 0.00 0.01 -0.06 -0.04 1.21 1.12 1twoA16 ILE 4 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.82 1twoA16 ILE 4 HD13 0.03 -0.08 -0.15 -0.04 0.88 0.64 1twoA16 MET 5 H -0.05 0.45 -0.42 -0.55 8.47 7.90 1twoA16 MET 5 HA -0.02 0.11 0.65 -0.75 4.52 4.51 1twoA16 MET 5 HB2 -0.04 -0.02 -0.08 -0.04 2.15 1.98 1twoA16 MET 5 HB3 -0.04 0.03 -0.07 -0.04 2.03 1.92 1twoA16 MET 5 HG2 -0.02 0.00 -0.00 -0.04 2.63 2.57 1twoA16 MET 5 HG3 -0.02 -0.01 0.04 -0.04 2.56 2.53 1twoA16 MET 5 HE3 -0.01 0.00 -0.08 -0.04 2.10 1.97 1twoA16 LYS 6 H -0.10 0.17 -0.51 -0.55 8.42 7.42 1twoA16 LYS 6 HA -0.08 0.13 0.91 -0.75 4.32 4.53 1twoA16 LYS 6 HB2 -0.13 0.09 -0.09 -0.04 1.87 1.70 1twoA16 LYS 6 HB3 -0.20 -0.09 0.05 -0.04 1.79 1.52 1twoA16 LYS 6 HG2 -0.09 -0.02 -0.04 -0.04 1.46 1.27 1twoA16 LYS 6 HG3 -0.07 0.05 -0.07 -0.04 1.46 1.33 1twoA16 LYS 6 HD2 -0.09 0.05 -0.07 -0.04 1.69 1.53 1twoA16 LYS 6 HD3 -0.12 -0.06 -0.06 -0.04 1.68 1.40 1twoA16 LYS 6 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.89 1twoA16 LYS 6 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.85 1twoA16 ASN 7 H -0.05 0.26 0.10 -0.55 8.53 8.28 1twoA16 ASN 7 HA -0.10 0.16 1.00 -0.75 4.76 5.07 1twoA16 ASN 7 HB2 0.07 -0.16 0.05 -0.04 2.88 2.80 1twoA16 ASN 7 HB3 0.02 0.07 -0.10 -0.04 2.79 2.74 1twoA16 ASN 7 HD21 -0.00 -0.02 0.06 -0.04 7.03 7.02 1twoA16 ASN 7 HD22 -0.01 0.05 0.06 -0.04 7.74 7.79 1twoA16 LEU 8 H -0.05 0.03 0.08 -0.55 8.37 7.88 1twoA16 LEU 8 HA -0.03 0.18 0.42 -0.75 4.35 4.17 1twoA16 LEU 8 HB2 0.03 -0.18 0.15 -0.04 1.64 1.60 1twoA16 LEU 8 HB3 -0.03 0.13 0.07 -0.04 1.64 1.77 1twoA16 LEU 8 HG 0.12 -0.16 -0.07 -0.04 1.64 1.48 1twoA16 LEU 8 HD13 0.16 -0.03 -0.11 -0.04 0.93 0.91 1twoA16 LEU 8 HD23 -0.23 0.05 0.01 -0.04 0.89 0.67 1twoA16 SER 9 H 0.02 0.11 0.11 -0.55 8.46 8.15 1twoA16 SER 9 HA 0.02 0.19 0.36 -0.75 4.49 4.30 1twoA16 SER 9 HB2 0.02 0.12 0.18 -0.04 3.95 4.23 1twoA16 SER 9 HB3 0.03 -0.17 0.26 -0.04 3.93 4.02 1twoA16 ASN 10 H 0.04 -0.03 0.17 -0.55 8.53 8.16 1twoA16 ASN 10 HA 0.05 0.31 0.95 -0.75 4.76 5.31 1twoA16 ASN 10 HB2 0.02 0.02 -0.10 -0.04 2.88 2.78 1twoA16 ASN 10 HB3 0.02 0.13 0.00 -0.04 2.79 2.90 1twoA16 ASN 10 HD21 0.03 -0.05 0.08 -0.04 7.03 7.05 1twoA16 ASN 10 HD22 0.02 0.10 0.06 -0.04 7.74 7.88 1twoA16 ASN 11 H 0.06 0.00 0.14 -0.55 8.53 8.18 1twoA16 ASN 11 HA 0.05 0.10 0.35 -0.75 4.76 4.50 1twoA16 ASN 11 HB2 0.16 0.06 -0.10 -0.04 2.88 2.96 1twoA16 ASN 11 HB3 0.08 0.10 0.09 -0.04 2.79 3.02 1twoA16 ASN 11 HD21 0.04 0.05 0.14 -0.04 7.03 7.21 1twoA16 ASN 11 HD22 0.04 0.07 0.11 -0.04 7.74 7.92 1twoA16 PHE 12 H 0.21 -0.12 -0.96 -0.55 8.34 6.92 1twoA16 PHE 12 HA 0.01 0.24 0.93 -0.75 4.62 5.05 1twoA16 PHE 12 HB2 0.07 -0.06 -0.06 -0.04 3.15 3.06 1twoA16 PHE 12 HB3 0.05 -0.00 0.03 -0.04 3.06 3.10 1twoA16 PHE 12 HD2 0.07 0.01 -0.13 -0.04 7.28 7.19 1twoA16 PHE 12 HE2 -0.00 0.03 -0.10 -0.04 7.38 7.27 1twoA16 PHE 12 HZ -0.28 0.06 -0.06 -0.04 7.32 7.00 1twoA16 GLY 13 H 0.22 0.14 -0.10 -0.55 8.43 8.14 1twoA16 GLY 13 HA2 0.10 0.06 0.31 -0.51 4.01 3.97 1twoA16 GLY 13 HA3 0.08 0.22 0.31 -0.51 4.01 4.11 1twoA16 LYS 14 H 0.04 0.59 -0.36 -0.55 8.42 8.14 1twoA16 LYS 14 HA -0.00 0.11 0.56 -0.75 4.32 4.23 1twoA16 LYS 14 HB2 0.01 -0.09 0.04 -0.04 1.87 1.79 1twoA16 LYS 14 HB3 0.01 0.07 -0.13 -0.04 1.79 1.70 1twoA16 LYS 14 HG2 -0.01 0.01 -0.24 -0.04 1.46 1.18 1twoA16 LYS 14 HG3 -0.00 0.02 -0.01 -0.04 1.46 1.42 1twoA16 LYS 14 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.62 1twoA16 LYS 14 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.53 1twoA16 LYS 14 HE2 0.00 -0.04 -0.16 -0.04 2.99 2.75 1twoA16 LYS 14 HE3 -0.01 0.03 -0.11 -0.04 2.99 2.86 1twoA16 ALA 15 H -0.04 0.30 -0.18 -0.55 8.40 7.94 1twoA16 ALA 15 HA -0.07 0.00 0.38 -0.75 4.34 3.90 1twoA16 ALA 15 HB3 -0.14 0.10 0.14 -0.04 1.41 1.47 1twoA16 MET 16 H -0.16 1.37 -0.03 -0.55 8.47 9.11 1twoA16 MET 16 HA -0.19 -0.02 0.33 -0.75 4.52 3.89 1twoA16 MET 16 HB2 -0.04 0.06 -0.11 -0.04 2.15 2.02 1twoA16 MET 16 HB3 -0.07 -0.04 -0.07 -0.04 2.03 1.80 1twoA16 MET 16 HG2 -0.62 0.07 -0.07 -0.04 2.63 1.98 1twoA16 MET 16 HG3 -0.05 -0.02 -0.22 -0.04 2.56 2.22 1twoA16 MET 16 HE3 -0.44 -0.04 -0.26 -0.04 2.10 1.32 1twoA16 ASP 17 H -0.04 0.38 -0.47 -0.55 8.40 7.72 1twoA16 ASP 17 HA -0.03 0.01 0.41 -0.75 4.63 4.28 1twoA16 ASP 17 HB2 -0.01 0.11 0.21 -0.04 2.71 2.98 1twoA16 ASP 17 HB3 -0.02 0.12 0.26 -0.04 2.70 3.02 1twoA16 GLN 18 H -0.05 0.61 -0.13 -0.55 8.47 8.36 1twoA16 GLN 18 HA -0.03 0.08 0.51 -0.75 4.36 4.16 1twoA16 GLN 18 HB2 -0.04 0.12 0.17 -0.04 2.15 2.35 1twoA16 GLN 18 HB3 -0.04 -0.06 -0.01 -0.04 2.02 1.88 1twoA16 GLN 18 HG2 -0.02 -0.03 0.04 -0.04 2.40 2.35 1twoA16 GLN 18 HG3 -0.02 0.04 0.00 -0.04 2.39 2.37 1twoA16 GLN 18 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 1twoA16 GLN 18 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1twoA16 CYS 19 H -0.08 0.88 -0.04 -0.55 8.50 8.73 1twoA16 CYS 19 HA -0.05 -0.02 0.41 -0.75 4.58 4.16 1twoA16 CYS 19 HB2 -0.11 0.07 0.11 -0.04 2.97 2.99 1twoA16 CYS 19 HB3 -0.09 -0.13 -0.01 -0.04 2.97 2.71 1twoA16 LYS 20 H -0.05 0.48 -0.48 -0.55 8.42 7.81 1twoA16 LYS 20 HA -0.04 0.17 0.34 -0.75 4.32 4.04 1twoA16 LYS 20 HB2 -0.04 0.23 0.18 -0.04 1.87 2.20 1twoA16 LYS 20 HB3 -0.03 0.07 0.05 -0.04 1.79 1.84 1twoA16 LYS 20 HG2 -0.03 0.16 0.15 -0.04 1.46 1.70 1twoA16 LYS 20 HG3 -0.03 -0.21 0.18 -0.04 1.46 1.35 1twoA16 LYS 20 HD2 -0.02 -0.27 0.11 -0.04 1.69 1.47 1twoA16 LYS 20 HD3 -0.02 0.10 0.04 -0.04 1.68 1.76 1twoA16 LYS 20 HE2 -0.02 0.10 0.02 -0.04 2.99 3.06 1twoA16 LYS 20 HE3 -0.02 -0.10 0.04 -0.04 2.99 2.88 1twoA16 ASP 21 H -0.03 0.27 -1.00 -0.55 8.40 7.09 1twoA16 ASP 21 HA -0.02 0.22 0.96 -0.75 4.63 5.04 1twoA16 ASP 21 HB2 -0.02 0.10 0.21 -0.04 2.71 2.95 1twoA16 ASP 21 HB3 -0.02 -0.04 0.09 -0.04 2.70 2.70 1twoA16 GLU 22 H -0.03 0.67 0.28 -0.55 8.60 8.97 1twoA16 GLU 22 HA -0.02 0.04 0.37 -0.75 4.29 3.93 1twoA16 GLU 22 HB2 -0.02 -0.01 0.01 -0.04 2.09 2.03 1twoA16 GLU 22 HB3 -0.02 -0.01 0.12 -0.04 1.99 2.03 1twoA16 GLU 22 HG2 -0.03 -0.10 0.29 -0.04 2.34 2.46 1twoA16 GLU 22 HG3 -0.03 -0.04 -0.02 -0.04 2.34 2.21 1twoA16 LEU 23 H -0.03 0.35 -0.21 -0.55 8.37 7.93 1twoA16 LEU 23 HA -0.02 0.16 0.77 -0.75 4.35 4.51 1twoA16 LEU 23 HB2 -0.03 0.01 0.00 -0.04 1.64 1.58 1twoA16 LEU 23 HB3 -0.02 -0.07 0.08 -0.04 1.64 1.58 1twoA16 LEU 23 HG -0.03 -0.04 0.01 -0.04 1.64 1.53 1twoA16 LEU 23 HD13 -0.04 -0.02 -0.17 -0.04 0.93 0.66 1twoA16 LEU 23 HD23 -0.02 0.02 -0.13 -0.04 0.89 0.72 1twoA16 SER 24 H -0.02 -0.03 -0.82 -0.55 8.46 7.04 1twoA16 SER 24 HA -0.02 0.37 0.22 -0.75 4.49 4.31 1twoA16 SER 24 HB2 -0.01 0.04 -0.41 -0.04 3.95 3.52 1twoA16 SER 24 HB3 -0.01 -0.11 0.18 -0.04 3.93 3.95 1twoA16 LEU 25 H -0.03 -0.05 -0.87 -0.55 8.37 6.87 1twoA16 LEU 25 HA -0.02 0.17 0.58 -0.75 4.35 4.32 1twoA16 LEU 25 HB2 -0.03 -0.08 0.05 -0.04 1.64 1.54 1twoA16 LEU 25 HB3 -0.02 0.10 -0.06 -0.04 1.64 1.62 1twoA16 LEU 25 HG -0.04 -0.05 -0.17 -0.04 1.64 1.33 1twoA16 LEU 25 HD13 -0.05 0.00 -0.39 -0.04 0.93 0.45 1twoA16 LEU 25 HD23 -0.06 -0.05 -0.36 -0.04 0.89 0.38 1twoA16 PRO 26 HA -0.03 0.19 0.59 -0.51 4.44 4.69 1twoA16 PRO 26 HB2 -0.03 -0.23 0.11 -0.04 2.28 2.09 1twoA16 PRO 26 HB3 -0.02 0.17 0.12 -0.04 2.02 2.25 1twoA16 PRO 26 HG2 -0.03 -0.08 0.14 -0.04 2.03 2.03 1twoA16 PRO 26 HG3 -0.02 0.15 0.11 -0.04 2.03 2.24 1twoA16 PRO 26 HD2 -0.03 -0.01 0.17 -0.04 3.68 3.76 1twoA16 PRO 26 HD3 -0.02 0.27 0.23 -0.04 3.65 4.08 1twoA16 ASP 27 H -0.03 0.33 0.19 -0.55 8.40 8.34 1twoA16 ASP 27 HA -0.06 0.08 0.31 -0.75 4.63 4.20 1twoA16 ASP 27 HB2 -0.03 -0.02 0.04 -0.04 2.71 2.66 1twoA16 ASP 27 HB3 -0.03 0.16 0.08 -0.04 2.70 2.86 1twoA16 SER 28 H -0.03 -0.00 -0.76 -0.55 8.46 7.12 1twoA16 SER 28 HA -0.01 0.21 0.56 -0.75 4.49 4.50 1twoA16 SER 28 HB2 -0.01 0.06 -0.07 -0.04 3.95 3.89 1twoA16 SER 28 HB3 -0.01 0.08 -0.00 -0.04 3.93 3.96 1twoA16 VAL 29 H -0.05 0.27 -0.09 -0.55 8.24 7.81 1twoA16 VAL 29 HA -0.07 0.12 0.36 -0.75 4.13 3.79 1twoA16 VAL 29 HB -0.08 -0.02 0.01 -0.04 2.12 1.98 1twoA16 VAL 29 HG13 -0.03 0.01 0.05 -0.04 0.97 0.95 1twoA16 VAL 29 HG23 -0.08 -0.08 0.01 -0.04 0.95 0.76 1twoA16 VAL 30 H -0.12 0.21 -0.42 -0.55 8.24 7.35 1twoA16 VAL 30 HA -0.45 0.13 0.50 -0.75 4.13 3.55 1twoA16 VAL 30 HB -0.20 -0.04 -0.03 -0.04 2.12 1.81 1twoA16 VAL 30 HG13 -0.10 -0.01 -0.12 -0.04 0.97 0.70 1twoA16 VAL 30 HG23 -0.29 0.03 -0.08 -0.04 0.95 0.57 1twoA16 ALA 31 H -0.04 0.17 -0.46 -0.55 8.40 7.53 1twoA16 ALA 31 HA 0.19 0.08 0.47 -0.75 4.34 4.32 1twoA16 ALA 31 HB3 0.07 0.06 0.12 -0.04 1.41 1.62 1twoA16 ASP 32 H -0.07 0.49 -0.32 -0.55 8.40 7.96 1twoA16 ASP 32 HA 0.01 0.03 0.36 -0.75 4.63 4.28 1twoA16 ASP 32 HB2 -0.02 0.02 0.03 -0.04 2.71 2.70 1twoA16 ASP 32 HB3 -0.08 0.13 0.04 -0.04 2.70 2.76 1twoA16 LEU 33 H -0.22 0.22 -0.81 -0.55 8.37 7.01 1twoA16 LEU 33 HA -0.13 0.03 0.26 -0.75 4.35 3.76 1twoA16 LEU 33 HB2 -0.40 0.09 0.06 -0.04 1.64 1.35 1twoA16 LEU 33 HB3 -0.46 -0.03 0.02 -0.04 1.64 1.12 1twoA16 LEU 33 HG -0.63 -0.03 0.20 -0.04 1.64 1.13 1twoA16 LEU 33 HD13 -1.54 -0.01 0.07 -0.04 0.93 -0.59 1twoA16 LEU 33 HD23 -1.79 0.03 -0.03 -0.04 0.89 -0.95 1twoA16 TYR 34 H -0.00 0.28 -0.27 -0.55 8.29 7.74 1twoA16 TYR 34 HA 0.00 0.03 0.27 -0.75 4.56 4.11 1twoA16 TYR 34 HB2 -0.07 0.27 0.05 -0.04 3.06 3.27 1twoA16 TYR 34 HB3 -0.09 -0.09 -0.06 -0.04 2.98 2.70 1twoA16 TYR 34 HD2 -0.10 0.04 0.04 -0.04 7.15 7.09 1twoA16 TYR 34 HE2 -0.70 -0.04 -0.00 -0.04 6.85 6.07 1twoA16 ASN 35 H 0.05 0.20 -0.88 -0.55 8.53 7.35 1twoA16 ASN 35 HA -0.19 -0.02 0.45 -0.75 4.76 4.25 1twoA16 ASN 35 HB2 0.02 -0.05 0.13 -0.04 2.88 2.93 1twoA16 ASN 35 HB3 0.08 0.04 0.10 -0.04 2.79 2.97 1twoA16 ASN 35 HD21 0.10 0.02 0.00 -0.04 7.03 7.10 1twoA16 ASN 35 HD22 0.08 -0.02 -0.00 -0.04 7.74 7.75 1twoA16 PHE 36 H 0.16 0.34 -0.06 -0.55 8.34 8.23 1twoA16 PHE 36 HA 0.18 0.08 0.47 -0.75 4.62 4.60 1twoA16 PHE 36 HB2 0.14 -0.02 -0.04 -0.04 3.15 3.19 1twoA16 PHE 36 HB3 0.24 -0.16 0.20 -0.04 3.06 3.30 1twoA16 PHE 36 HD2 0.19 -0.11 0.03 -0.04 7.28 7.35 1twoA16 PHE 36 HE2 0.22 -0.05 0.05 -0.04 7.38 7.56 1twoA16 PHE 36 HZ 0.18 -0.05 0.06 -0.04 7.32 7.47 1twoA16 TRP 37 H 0.35 0.36 0.11 -0.55 7.97 8.24 1twoA16 TRP 37 HA 0.08 0.11 0.67 -0.75 4.62 4.73 1twoA16 TRP 37 HB2 0.03 -0.04 0.15 -0.04 3.23 3.32 1twoA16 TRP 37 HB3 0.02 0.01 0.04 -0.04 3.23 3.26 1twoA16 TRP 37 HD1 0.07 0.11 0.09 -0.04 7.22 7.44 1twoA16 TRP 37 HE1 0.05 -0.08 -0.14 -0.04 10.20 9.99 1twoA16 TRP 37 HE3 -0.01 0.01 -0.05 -0.04 7.59 7.50 1twoA16 TRP 37 HZ2 0.04 -0.11 -0.32 -0.04 7.44 7.01 1twoA16 TRP 37 HZ3 0.05 -0.03 -0.04 -0.04 7.13 7.07 1twoA16 TRP 37 HH2 0.06 -0.03 0.00 -0.04 7.19 7.18 1twoA16 LYS 38 H 0.26 -0.05 -0.63 -0.55 8.42 7.44 1twoA16 LYS 38 HA -0.06 0.29 0.45 -0.75 4.32 4.25 1twoA16 LYS 38 HB2 0.00 -0.08 0.10 -0.04 1.87 1.86 1twoA16 LYS 38 HB3 -0.07 -0.02 0.01 -0.04 1.79 1.67 1twoA16 LYS 38 HG2 -0.05 -0.00 -0.11 -0.04 1.46 1.26 1twoA16 LYS 38 HG3 0.03 0.03 -0.08 -0.04 1.46 1.39 1twoA16 LYS 38 HD2 0.41 -0.19 0.04 -0.04 1.69 1.91 1twoA16 LYS 38 HD3 0.36 0.04 0.02 -0.04 1.68 2.06 1twoA16 LYS 38 HE2 0.18 0.01 -0.00 -0.04 2.99 3.13 1twoA16 LYS 38 HE3 0.10 -0.01 -0.03 -0.04 2.99 3.01 1twoA16 ASP 39 H -0.14 0.07 0.02 -0.55 8.40 7.80 1twoA16 ASP 39 HA -0.30 0.14 0.46 -0.75 4.63 4.17 1twoA16 ASP 39 HB2 -1.85 0.02 0.13 -0.04 2.71 0.97 1twoA16 ASP 39 HB3 -0.24 -0.01 0.09 -0.04 2.70 2.49 1twoA16 ASP 40 H 0.12 0.13 -0.22 -0.55 8.40 7.88 1twoA16 ASP 40 HA 0.16 0.01 0.40 -0.75 4.63 4.45 1twoA16 ASP 40 HB2 0.20 0.02 0.08 -0.04 2.71 2.97 1twoA16 ASP 40 HB3 0.43 0.03 0.20 -0.04 2.70 3.32 1twoA16 TYR 41 H 0.24 0.19 0.25 -0.55 8.29 8.41 1twoA16 TYR 41 HA -0.03 0.27 0.77 -0.75 4.56 4.82 1twoA16 TYR 41 HB2 0.01 0.23 0.00 -0.04 3.06 3.26 1twoA16 TYR 41 HB3 0.04 -0.05 0.10 -0.04 2.98 3.03 1twoA16 TYR 41 HD2 -0.05 0.05 0.05 -0.04 7.15 7.16 1twoA16 TYR 41 HE2 -0.03 0.06 0.01 -0.04 6.85 6.85 1twoA16 VAL 42 H -0.03 0.27 0.08 -0.55 8.24 8.01 1twoA16 VAL 42 HA 0.08 0.24 -0.00 -0.75 4.13 3.70 1twoA16 VAL 42 HB -0.40 0.03 0.06 -0.04 2.12 1.77 1twoA16 VAL 42 HG13 -0.14 -0.00 -0.19 -0.04 0.97 0.60 1twoA16 VAL 42 HG23 0.13 0.05 0.08 -0.04 0.95 1.17 1twoA16 MET 43 H -0.87 0.02 -0.80 -0.55 8.47 6.27 1twoA16 MET 43 HA -0.19 0.04 0.23 -0.75 4.52 3.84 1twoA16 MET 43 HB2 -0.11 -0.05 0.00 -0.04 2.15 1.95 1twoA16 MET 43 HB3 0.06 0.04 -0.10 -0.04 2.03 1.99 1twoA16 MET 43 HG2 0.03 0.01 0.02 -0.04 2.63 2.65 1twoA16 MET 43 HG3 -0.04 -0.01 0.06 -0.04 2.56 2.53 1twoA16 MET 43 HE3 0.09 0.00 -0.01 -0.04 2.10 2.14 1twoA16 THR 44 H 0.00 0.70 -0.52 -0.55 8.28 7.92 1twoA16 THR 44 HA 0.02 0.18 0.93 -0.75 4.39 4.77 1twoA16 THR 44 HB 0.09 0.05 0.07 -0.04 4.32 4.50 1twoA16 THR 44 HG23 0.05 -0.02 -0.17 -0.04 1.22 1.05 1twoA16 ASP 45 H 0.09 0.22 -0.13 -0.55 8.40 8.04 1twoA16 ASP 45 HA 0.03 0.21 1.01 -0.75 4.63 5.12 1twoA16 ASP 45 HB2 0.06 0.06 -0.10 -0.04 2.71 2.70 1twoA16 ASP 45 HB3 0.08 -0.01 0.08 -0.04 2.70 2.81 1twoA16 ARG 46 H 0.02 0.27 0.05 -0.55 8.46 8.24 1twoA16 ARG 46 HA 0.06 0.11 0.59 -0.75 4.34 4.34 1twoA16 ARG 46 HB2 -0.01 0.18 0.03 -0.04 1.90 2.05 1twoA16 ARG 46 HB3 0.01 -0.01 0.09 -0.04 1.80 1.85 1twoA16 ARG 46 HG2 0.04 -0.10 -0.13 -0.04 1.67 1.43 1twoA16 ARG 46 HG3 0.00 0.07 -0.03 -0.04 1.67 1.68 1twoA16 ARG 46 HD2 0.00 0.07 -0.06 -0.04 3.22 3.18 1twoA16 ARG 46 HD3 0.01 -0.04 -0.20 -0.04 3.22 2.95 1twoA16 LEU 47 H 0.01 0.18 0.02 -0.55 8.37 8.04 1twoA16 LEU 47 HA 0.01 0.11 0.34 -0.75 4.35 4.05 1twoA16 LEU 47 HB2 -0.03 -0.01 0.01 -0.04 1.64 1.57 1twoA16 LEU 47 HB3 -0.02 0.06 0.02 -0.04 1.64 1.66 1twoA16 LEU 47 HG -0.01 0.12 0.06 -0.04 1.64 1.77 1twoA16 LEU 47 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.92 1twoA16 LEU 47 HD23 -0.00 -0.00 0.09 -0.04 0.89 0.93 1twoA16 ALA 48 H -0.01 0.13 -0.56 -0.55 8.40 7.41 1twoA16 ALA 48 HA -0.20 -0.02 0.22 -0.75 4.34 3.58 1twoA16 ALA 48 HB3 -0.32 0.07 -0.16 -0.04 1.41 0.97 1twoA16 GLY 49 H 0.21 0.38 -0.43 -0.55 8.43 8.04 1twoA16 GLY 49 HA2 0.79 0.05 0.48 -0.51 4.01 4.82 1twoA16 GLY 49 HA3 0.35 0.05 0.31 -0.51 4.01 4.21 1twoA16 CYS 50 H 0.08 0.33 -0.25 -0.55 8.50 8.11 1twoA16 CYS 50 HA 0.06 0.16 0.66 -0.75 4.58 4.71 1twoA16 CYS 50 HB2 0.02 -0.00 0.10 -0.04 2.97 3.05 1twoA16 CYS 50 HB3 0.00 -0.01 -0.06 -0.04 2.97 2.86 1twoA16 ALA 51 H -0.03 0.92 0.11 -0.55 8.40 8.85 1twoA16 ALA 51 HA -0.09 0.02 0.34 -0.75 4.34 3.86 1twoA16 ALA 51 HB3 -0.14 0.03 -0.02 -0.04 1.41 1.24 1twoA16 ILE 52 H -0.02 0.47 -0.26 -0.55 8.25 7.90 1twoA16 ILE 52 HA -0.12 0.03 0.39 -0.75 4.18 3.72 1twoA16 ILE 52 HB 0.16 0.26 0.14 -0.04 1.89 2.40 1twoA16 ILE 52 HG12 -0.00 -0.02 -0.00 -0.04 1.49 1.43 1twoA16 ILE 52 HG13 0.44 0.04 -0.02 -0.04 1.21 1.62 1twoA16 ILE 52 HG23 0.58 0.02 -0.17 -0.04 0.93 1.31 1twoA16 ILE 52 HD13 0.23 -0.02 0.01 -0.04 0.88 1.06 1twoA16 ASN 53 H 0.08 0.21 -0.60 -0.55 8.53 7.66 1twoA16 ASN 53 HA -0.08 -0.02 0.32 -0.75 4.76 4.22 1twoA16 ASN 53 HB2 0.07 0.11 0.36 -0.04 2.88 3.38 1twoA16 ASN 53 HB3 0.01 -0.04 0.01 -0.04 2.79 2.73 1twoA16 ASN 53 HD21 0.22 0.38 0.21 -0.04 7.03 7.80 1twoA16 ASN 53 HD22 0.17 -0.17 0.06 -0.04 7.74 7.75 1twoA16 CYS 54 H -0.08 0.64 -0.14 -0.55 8.50 8.37 1twoA16 CYS 54 HA -0.08 0.06 0.43 -0.75 4.58 4.24 1twoA16 CYS 54 HB2 -0.07 -0.06 0.02 -0.04 2.97 2.82 1twoA16 CYS 54 HB3 -0.05 -0.02 0.06 -0.04 2.97 2.92 1twoA16 LEU 55 H -0.18 0.41 -0.38 -0.55 8.37 7.67 1twoA16 LEU 55 HA -0.18 -0.06 0.35 -0.75 4.35 3.70 1twoA16 LEU 55 HB2 -0.27 0.03 0.18 -0.04 1.64 1.54 1twoA16 LEU 55 HB3 -0.17 0.26 0.10 -0.04 1.64 1.79 1twoA16 LEU 55 HG -0.22 -0.04 -0.01 -0.04 1.64 1.33 1twoA16 LEU 55 HD13 0.08 0.03 -0.13 -0.04 0.93 0.87 1twoA16 LEU 55 HD23 -0.76 0.05 0.15 -0.04 0.89 0.29 1twoA16 ALA 56 H -0.29 0.37 -0.97 -0.55 8.40 6.96 1twoA16 ALA 56 HA -0.06 -0.06 0.26 -0.75 4.34 3.72 1twoA16 ALA 56 HB3 -0.12 0.05 0.05 -0.04 1.41 1.35 1twoA16 THR 57 H -0.09 1.33 -0.28 -0.55 8.28 8.69 1twoA16 THR 57 HA -0.04 -0.03 0.36 -0.75 4.39 3.93 1twoA16 THR 57 HB -0.03 -0.08 0.01 -0.04 4.32 4.17 1twoA16 THR 57 HG23 -0.06 -0.04 -0.02 -0.04 1.22 1.05 1twoA16 LYS 58 H -0.02 0.19 -0.28 -0.55 8.42 7.76 1twoA16 LYS 58 HA -0.01 0.20 1.11 -0.75 4.32 4.86 1twoA16 LYS 58 HB2 0.00 0.00 0.16 -0.04 1.87 2.00 1twoA16 LYS 58 HB3 0.00 -0.12 0.13 -0.04 1.79 1.76 1twoA16 LYS 58 HG2 -0.01 0.09 -0.23 -0.04 1.46 1.27 1twoA16 LYS 58 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.37 1twoA16 LYS 58 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 1twoA16 LYS 58 HD3 -0.00 0.00 0.12 -0.04 1.68 1.76 1twoA16 LYS 58 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1twoA16 LYS 58 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1twoA16 LEU 59 H -0.02 0.32 0.17 -0.55 8.37 8.29 1twoA16 LEU 59 HA -0.04 0.01 0.49 -0.75 4.35 4.06 1twoA16 LEU 59 HB2 -0.06 0.07 0.20 -0.04 1.64 1.80 1twoA16 LEU 59 HB3 -0.20 0.06 0.10 -0.04 1.64 1.56 1twoA16 LEU 59 HG -0.19 -0.08 0.17 -0.04 1.64 1.51 1twoA16 LEU 59 HD13 0.01 0.02 0.07 -0.04 0.93 0.98 1twoA16 LEU 59 HD23 -0.13 0.02 0.09 -0.04 0.89 0.83 1twoA16 ASP 60 H -0.02 0.01 -0.54 -0.55 8.40 7.30 1twoA16 ASP 60 HA -0.02 0.40 0.41 -0.75 4.63 4.66 1twoA16 ASP 60 HB2 0.00 -0.04 -0.05 -0.04 2.71 2.58 1twoA16 ASP 60 HB3 -0.00 0.05 0.08 -0.04 2.70 2.78 1twoA16 VAL 61 H 0.01 0.59 -0.25 -0.55 8.24 8.04 1twoA16 VAL 61 HA 0.03 0.08 0.53 -0.75 4.13 4.02 1twoA16 VAL 61 HB 0.05 -0.14 0.11 -0.04 2.12 2.10 1twoA16 VAL 61 HG13 0.02 -0.01 0.09 -0.04 0.97 1.03 1twoA16 VAL 61 HG23 0.06 -0.01 0.02 -0.04 0.95 0.97 1twoA16 VAL 62 H 0.02 0.14 -0.11 -0.55 8.24 7.74 1twoA16 VAL 62 HA 0.07 0.11 0.57 -0.75 4.13 4.13 1twoA16 VAL 62 HB 0.07 -0.05 -0.07 -0.04 2.12 2.03 1twoA16 VAL 62 HG13 0.13 0.01 -0.07 -0.04 0.97 1.01 1twoA16 VAL 62 HG23 0.02 0.05 0.13 -0.04 0.95 1.11 1twoA16 ASP 63 H -0.03 1.08 0.12 -0.55 8.40 9.03 1twoA16 ASP 63 HA 0.00 0.17 1.07 -0.75 4.63 5.12 1twoA16 ASP 63 HB2 -0.06 -0.44 0.21 -0.04 2.71 2.37 1twoA16 ASP 63 HB3 -0.07 -0.05 0.06 -0.04 2.70 2.59 1twoA16 PRO 64 HA -0.00 0.24 0.64 -0.51 4.44 4.81 1twoA16 PRO 64 HB2 0.00 0.01 0.01 -0.04 2.28 2.27 1twoA16 PRO 64 HB3 0.01 0.11 0.11 -0.04 2.02 2.21 1twoA16 PRO 64 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 1twoA16 PRO 64 HG3 0.03 0.11 0.05 -0.04 2.03 2.18 1twoA16 PRO 64 HD2 0.01 -0.12 0.27 -0.04 3.68 3.80 1twoA16 PRO 64 HD3 0.03 0.40 -0.04 -0.04 3.65 4.00 1twoA16 ASP 65 H -0.02 0.06 0.05 -0.55 8.40 7.94 1twoA16 ASP 65 HA -0.02 0.29 0.89 -0.75 4.63 5.03 1twoA16 ASP 65 HB2 -0.05 -0.04 0.04 -0.04 2.71 2.62 1twoA16 ASP 65 HB3 -0.10 0.03 -0.02 -0.04 2.70 2.56 1twoA16 GLY 66 H -0.03 -0.11 -0.35 -0.55 8.43 7.40 1twoA16 GLY 66 HA2 0.02 0.12 0.22 -0.51 4.01 3.87 1twoA16 GLY 66 HA3 0.05 0.23 0.72 -0.51 4.01 4.50 1twoA16 ASN 67 H -0.03 -0.07 0.13 -0.55 8.53 8.01 1twoA16 ASN 67 HA -0.07 0.08 0.27 -0.75 4.76 4.29 1twoA16 ASN 67 HB2 0.04 -0.01 0.17 -0.04 2.88 3.03 1twoA16 ASN 67 HB3 0.04 0.07 0.13 -0.04 2.79 2.98 1twoA16 ASN 67 HD21 0.16 0.04 -0.03 -0.04 7.03 7.16 1twoA16 ASN 67 HD22 0.15 -0.01 0.02 -0.04 7.74 7.86 1twoA16 LEU 68 H 0.01 0.21 -0.21 -0.55 8.37 7.84 1twoA16 LEU 68 HA 0.15 -0.04 0.44 -0.75 4.35 4.15 1twoA16 LEU 68 HB2 0.08 -0.17 0.24 -0.04 1.64 1.75 1twoA16 LEU 68 HB3 0.06 0.19 -0.35 -0.04 1.64 1.50 1twoA16 LEU 68 HG 0.09 0.09 -0.20 -0.04 1.64 1.58 1twoA16 LEU 68 HD13 0.04 -0.03 -0.50 -0.04 0.93 0.39 1twoA16 LEU 68 HD23 0.06 -0.01 -0.28 -0.04 0.89 0.62 1twoA16 HIS 69 H 0.16 0.11 0.03 -0.55 8.41 8.16 1twoA16 HIS 69 HA 0.07 0.08 0.74 -0.75 4.63 4.76 1twoA16 HIS 69 HB2 0.03 0.23 0.07 -0.04 3.26 3.55 1twoA16 HIS 69 HB3 0.04 0.07 0.01 -0.04 3.20 3.28 1twoA16 HIS 69 HD2 0.03 0.01 0.02 -0.04 6.97 6.98 1twoA16 HIS 69 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 1twoA16 HIS 70 H 0.16 0.13 0.03 -0.55 8.41 8.19 1twoA16 HIS 70 HA 0.07 -0.01 0.26 -0.75 4.63 4.20 1twoA16 HIS 70 HB2 0.04 -0.02 0.12 -0.04 3.26 3.36 1twoA16 HIS 70 HB3 0.05 0.07 0.00 -0.04 3.20 3.28 1twoA16 HIS 70 HD2 0.06 -0.01 -0.06 -0.04 6.97 6.92 1twoA16 HIS 70 HE1 0.13 -0.01 -0.13 -0.04 7.75 7.70 1twoA16 GLY 71 H -0.20 0.11 0.07 -0.55 8.43 7.86 1twoA16 GLY 71 HA2 0.02 -0.03 0.36 -0.51 4.01 3.86 1twoA16 GLY 71 HA3 0.08 0.13 0.48 -0.51 4.01 4.19 1twoA16 ASN 72 H 0.08 0.68 -0.78 -0.55 8.53 7.97 1twoA16 ASN 72 HA 0.02 0.16 0.94 -0.75 4.76 5.13 1twoA16 ASN 72 HB2 0.03 -0.02 -0.08 -0.04 2.88 2.77 1twoA16 ASN 72 HB3 0.04 -0.01 0.13 -0.04 2.79 2.90 1twoA16 ASN 72 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.94 1twoA16 ASN 72 HD22 -0.02 -0.02 -0.04 -0.04 7.74 7.61 1twoA16 ALA 73 H 0.01 0.12 -0.10 -0.55 8.40 7.88 1twoA16 ALA 73 HA 0.07 -0.34 0.45 -0.75 4.34 3.77 1twoA16 ALA 73 HB3 0.02 0.01 0.05 -0.04 1.41 1.44 1twoA16 LYS 74 H 0.10 -0.13 0.32 -0.55 8.42 8.15 1twoA16 LYS 74 HA 0.02 0.20 0.39 -0.75 4.32 4.18 1twoA16 LYS 74 HB2 0.13 0.01 0.07 -0.04 1.87 2.05 1twoA16 LYS 74 HB3 0.10 -0.03 0.07 -0.04 1.79 1.88 1twoA16 LYS 74 HG2 0.04 0.02 0.06 -0.04 1.46 1.54 1twoA16 LYS 74 HG3 0.01 -0.05 0.16 -0.04 1.46 1.53 1twoA16 LYS 74 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 1twoA16 LYS 74 HD3 0.00 0.12 0.02 -0.04 1.68 1.78 1twoA16 LYS 74 HE2 -0.05 -0.04 0.02 -0.04 2.99 2.88 1twoA16 LYS 74 HE3 -0.15 0.02 -0.01 -0.04 2.99 2.81 1twoA16 ASP 75 H 0.04 0.20 0.13 -0.55 8.40 8.23 1twoA16 ASP 75 HA 0.02 0.17 0.35 -0.75 4.63 4.41 1twoA16 ASP 75 HB2 0.05 -0.02 0.09 -0.04 2.71 2.78 1twoA16 ASP 75 HB3 0.04 0.03 0.06 -0.04 2.70 2.79 1twoA16 PHE 76 H 0.15 -0.08 -0.72 -0.55 8.34 7.13 1twoA16 PHE 76 HA -0.04 0.18 0.74 -0.75 4.62 4.75 1twoA16 PHE 76 HB2 -0.06 -0.05 -0.01 -0.04 3.15 2.99 1twoA16 PHE 76 HB3 -0.15 0.28 0.03 -0.04 3.06 3.18 1twoA16 PHE 76 HD2 -0.22 0.01 -0.06 -0.04 7.28 6.97 1twoA16 PHE 76 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 1twoA16 PHE 76 HZ 0.03 0.00 -0.00 -0.04 7.32 7.31 1twoA16 ALA 77 H 0.06 0.07 -0.13 -0.55 8.40 7.86 1twoA16 ALA 77 HA -0.06 0.11 0.38 -0.75 4.34 4.01 1twoA16 ALA 77 HB3 0.06 -0.04 0.11 -0.04 1.41 1.50 1twoA16 MET 78 H 0.01 0.26 -0.13 -0.55 8.47 8.06 1twoA16 MET 78 HA 0.01 0.12 0.25 -0.75 4.52 4.14 1twoA16 MET 78 HB2 -0.18 0.01 0.05 -0.04 2.15 1.99 1twoA16 MET 78 HB3 -0.10 -0.04 0.03 -0.04 2.03 1.88 1twoA16 MET 78 HG2 -0.07 0.02 0.02 -0.04 2.63 2.56 1twoA16 MET 78 HG3 -0.09 0.02 -0.02 -0.04 2.56 2.42 1twoA16 MET 78 HE3 -0.02 -0.04 -0.59 -0.04 2.10 1.41 1twoA16 LYS 79 H 0.06 0.57 -1.03 -0.55 8.42 7.46 1twoA16 LYS 79 HA -0.05 0.15 0.69 -0.75 4.32 4.35 1twoA16 LYS 79 HB2 -0.05 0.07 -0.17 -0.04 1.87 1.67 1twoA16 LYS 79 HB3 -0.12 -0.03 -0.13 -0.04 1.79 1.47 1twoA16 LYS 79 HG2 -0.11 -0.06 -0.17 -0.04 1.46 1.08 1twoA16 LYS 79 HG3 -0.08 -0.03 -0.01 -0.04 1.46 1.31 1twoA16 LYS 79 HD2 -0.50 -0.02 0.08 -0.04 1.69 1.20 1twoA16 LYS 79 HD3 -0.33 -0.05 -0.12 -0.04 1.68 1.14 1twoA16 LYS 79 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.85 1twoA16 LYS 79 HE3 -0.00 0.07 -0.07 -0.04 2.99 2.95 1twoA16 HIS 80 H -0.04 0.81 0.21 -0.55 8.41 8.84 1twoA16 HIS 80 HA -0.24 0.06 0.51 -0.75 4.63 4.21 1twoA16 HIS 80 HB2 -0.28 -0.06 0.18 -0.04 3.26 3.07 1twoA16 HIS 80 HB3 -0.92 0.01 0.21 -0.04 3.20 2.45 1twoA16 HIS 80 HD2 0.16 -0.05 0.01 -0.04 6.97 7.04 1twoA16 HIS 80 HE1 0.07 -0.07 -0.02 -0.04 7.75 7.68 1twoA16 GLY 81 H 0.08 0.01 -0.62 -0.55 8.43 7.35 1twoA16 GLY 81 HA2 -0.12 0.12 0.50 -0.51 4.01 4.00 1twoA16 GLY 81 HA3 -0.15 0.01 0.29 -0.51 4.01 3.65 1twoA16 ALA 82 H -0.03 0.46 -0.19 -0.55 8.40 8.10 1twoA16 ALA 82 HA 0.01 0.13 0.82 -0.75 4.34 4.55 1twoA16 ALA 82 HB3 -0.05 -0.01 -0.44 -0.04 1.41 0.88 1twoA16 ASP 83 H 0.01 0.13 0.09 -0.55 8.40 8.08 1twoA16 ASP 83 HA -0.01 0.20 0.51 -0.75 4.63 4.56 1twoA16 ASP 83 HB2 0.01 0.02 0.18 -0.04 2.71 2.88 1twoA16 ASP 83 HB3 -0.01 -0.20 0.05 -0.04 2.70 2.51 1twoA16 GLU 84 H -0.02 0.22 0.19 -0.55 8.60 8.45 1twoA16 GLU 84 HA -0.03 0.15 0.33 -0.75 4.29 4.00 1twoA16 GLU 84 HB2 -0.02 -0.00 0.18 -0.04 2.09 2.21 1twoA16 GLU 84 HB3 -0.02 0.03 -0.02 -0.04 1.99 1.93 1twoA16 GLU 84 HG2 -0.02 0.01 0.10 -0.04 2.34 2.39 1twoA16 GLU 84 HG3 -0.02 0.05 0.09 -0.04 2.34 2.42 1twoA16 THR 85 H -0.02 0.02 -0.45 -0.55 8.28 7.28 1twoA16 THR 85 HA -0.03 0.14 0.61 -0.75 4.39 4.35 1twoA16 THR 85 HB -0.02 0.04 0.06 -0.04 4.32 4.35 1twoA16 THR 85 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.10 1twoA16 MET 86 H -0.02 0.05 -0.08 -0.55 8.47 7.88 1twoA16 MET 86 HA -0.03 -0.04 0.36 -0.75 4.52 4.05 1twoA16 MET 86 HB2 0.00 0.05 0.12 -0.04 2.15 2.28 1twoA16 MET 86 HB3 0.01 -0.15 0.20 -0.04 2.03 2.05 1twoA16 MET 86 HG2 -0.03 -0.31 0.05 -0.04 2.63 2.29 1twoA16 MET 86 HG3 -0.06 0.27 -0.32 -0.04 2.56 2.40 1twoA16 MET 86 HE3 -0.12 0.07 -0.15 -0.04 2.10 1.86 1twoA16 ALA 87 H -0.05 0.29 -0.78 -0.55 8.40 7.32 1twoA16 ALA 87 HA -0.08 0.09 0.34 -0.75 4.34 3.94 1twoA16 ALA 87 HB3 -0.05 0.05 0.03 -0.04 1.41 1.40 1twoA16 GLN 88 H -0.05 0.24 -0.03 -0.55 8.47 8.07 1twoA16 GLN 88 HA -0.08 0.17 0.73 -0.75 4.36 4.43 1twoA16 GLN 88 HB2 -0.06 0.01 0.05 -0.04 2.15 2.12 1twoA16 GLN 88 HB3 -0.05 0.01 0.16 -0.04 2.02 2.09 1twoA16 GLN 88 HG2 -0.10 -0.02 -0.12 -0.04 2.40 2.11 1twoA16 GLN 88 HG3 -0.07 0.01 -0.02 -0.04 2.39 2.26 1twoA16 GLN 88 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.84 1twoA16 GLN 88 HE22 -0.05 0.01 -0.03 -0.04 7.69 7.58 1twoA16 GLN 89 H -0.05 0.88 0.20 -0.55 8.47 8.95 1twoA16 GLN 89 HA -0.05 0.03 0.33 -0.75 4.36 3.92 1twoA16 GLN 89 HB2 -0.03 -0.07 -0.12 -0.04 2.15 1.89 1twoA16 GLN 89 HB3 -0.02 0.01 -0.07 -0.04 2.02 1.90 1twoA16 GLN 89 HG2 -0.03 0.05 0.05 -0.04 2.40 2.43 1twoA16 GLN 89 HG3 -0.02 -0.04 -0.11 -0.04 2.39 2.18 1twoA16 GLN 89 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.91 1twoA16 GLN 89 HE22 -0.04 -0.02 -0.00 -0.04 7.69 7.59 1twoA16 LEU 90 H -0.07 0.36 -0.15 -0.55 8.37 7.96 1twoA16 LEU 90 HA -0.02 -0.05 0.40 -0.75 4.35 3.93 1twoA16 LEU 90 HB2 -0.19 0.44 0.14 -0.04 1.64 1.99 1twoA16 LEU 90 HB3 -0.20 -0.05 -0.00 -0.04 1.64 1.35 1twoA16 LEU 90 HG -0.11 -0.07 0.09 -0.04 1.64 1.50 1twoA16 LEU 90 HD13 0.02 -0.02 0.11 -0.04 0.93 1.00 1twoA16 LEU 90 HD23 -1.34 0.01 0.01 -0.04 0.89 -0.47 1twoA16 VAL 91 H -0.09 0.26 -0.52 -0.55 8.24 7.35 1twoA16 VAL 91 HA 0.02 -0.05 0.28 -0.75 4.13 3.63 1twoA16 VAL 91 HB -0.11 0.12 0.25 -0.04 2.12 2.33 1twoA16 VAL 91 HG13 -0.48 -0.02 -0.09 -0.04 0.97 0.33 1twoA16 VAL 91 HG23 -0.00 0.00 0.07 -0.04 0.95 0.98 1twoA16 ASP 92 H -0.08 0.69 -0.70 -0.55 8.40 7.76 1twoA16 ASP 92 HA -0.12 0.05 0.50 -0.75 4.63 4.31 1twoA16 ASP 92 HB2 -0.07 -0.01 0.18 -0.04 2.71 2.77 1twoA16 ASP 92 HB3 -0.04 -0.12 0.26 -0.04 2.70 2.77 1twoA16 ILE 93 H -0.01 0.27 0.16 -0.55 8.25 8.11 1twoA16 ILE 93 HA 0.00 0.09 0.52 -0.75 4.18 4.04 1twoA16 ILE 93 HB -0.02 0.03 0.07 -0.04 1.89 1.92 1twoA16 ILE 93 HG12 0.01 -0.02 -0.33 -0.04 1.49 1.11 1twoA16 ILE 93 HG13 0.00 0.09 -0.14 -0.04 1.21 1.12 1twoA16 ILE 93 HG23 -0.01 0.01 0.05 -0.04 0.93 0.93 1twoA16 ILE 93 HD13 0.03 0.04 0.16 -0.04 0.88 1.07 1twoA16 ILE 94 H 0.01 0.84 0.15 -0.55 8.25 8.70 1twoA16 ILE 94 HA 0.02 -0.09 0.40 -0.75 4.18 3.76 1twoA16 ILE 94 HB 0.03 0.15 -0.17 -0.04 1.89 1.86 1twoA16 ILE 94 HG12 0.02 -0.12 0.06 -0.04 1.49 1.41 1twoA16 ILE 94 HG13 -0.05 -0.05 0.02 -0.04 1.21 1.09 1twoA16 ILE 94 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.86 1twoA16 ILE 94 HD13 -0.07 -0.00 -0.03 -0.04 0.88 0.74 1twoA16 HIS 95 H 0.14 0.26 -1.12 -0.55 8.41 7.15 1twoA16 HIS 95 HA -0.02 0.02 0.50 -0.75 4.63 4.37 1twoA16 HIS 95 HB2 -0.02 0.36 0.27 -0.04 3.26 3.84 1twoA16 HIS 95 HB3 -0.01 -0.11 0.03 -0.04 3.20 3.07 1twoA16 HIS 95 HD2 -0.01 -0.06 0.03 -0.04 6.97 6.89 1twoA16 HIS 95 HE1 -0.02 -0.06 0.01 -0.04 7.75 7.63 1twoA16 GLY 96 H 0.06 0.45 -0.07 -0.55 8.43 8.33 1twoA16 GLY 96 HA2 0.03 0.10 0.61 -0.51 4.01 4.23 1twoA16 GLY 96 HA3 0.02 0.01 0.34 -0.51 4.01 3.87 1twoA16 CYS 97 H 0.02 0.44 -0.06 -0.55 8.50 8.35 1twoA16 CYS 97 HA 0.02 0.17 0.67 -0.75 4.58 4.69 1twoA16 CYS 97 HB2 0.01 0.03 0.04 -0.04 2.97 3.01 1twoA16 CYS 97 HB3 0.02 -0.02 -0.06 -0.04 2.97 2.87 1twoA16 GLU 98 H 0.01 0.47 0.16 -0.55 8.60 8.69 1twoA16 GLU 98 HA -0.00 0.05 0.36 -0.75 4.29 3.94 1twoA16 GLU 98 HB2 -0.01 -0.04 0.24 -0.04 2.09 2.24 1twoA16 GLU 98 HB3 -0.06 0.05 0.10 -0.04 1.99 2.03 1twoA16 GLU 98 HG2 -0.02 0.01 0.12 -0.04 2.34 2.41 1twoA16 GLU 98 HG3 -0.03 -0.05 0.03 -0.04 2.34 2.25 1twoA16 LYS 99 H -0.02 0.14 -0.86 -0.55 8.42 7.11 1twoA16 LYS 99 HA -0.04 0.04 0.41 -0.75 4.32 3.98 1twoA16 LYS 99 HB2 -0.03 -0.10 0.06 -0.04 1.87 1.75 1twoA16 LYS 99 HB3 -0.06 0.22 0.10 -0.04 1.79 2.01 1twoA16 LYS 99 HG2 0.00 0.09 0.22 -0.04 1.46 1.73 1twoA16 LYS 99 HG3 -0.00 0.06 -0.23 -0.04 1.46 1.24 1twoA16 LYS 99 HD2 -0.01 -0.07 -0.07 -0.04 1.69 1.49 1twoA16 LYS 99 HD3 0.00 -0.06 -0.00 -0.04 1.68 1.58 1twoA16 LYS 99 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1twoA16 LYS 99 HE3 0.00 0.05 -0.43 -0.04 2.99 2.57 1twoA16 SER 100 H 0.00 0.32 -0.38 -0.55 8.46 7.87 1twoA16 SER 100 HA 0.01 0.09 0.75 -0.75 4.49 4.57 1twoA16 SER 100 HB2 0.02 0.27 0.23 -0.04 3.95 4.43 1twoA16 SER 100 HB3 0.03 -0.08 0.05 -0.04 3.93 3.89 1twoA16 ALA 101 H 0.01 0.34 -0.40 -0.55 8.40 7.79 1twoA16 ALA 101 HA 0.02 0.13 0.89 -0.75 4.34 4.62 1twoA16 ALA 101 HB3 0.03 -0.01 -0.10 -0.04 1.41 1.29 1twoA16 PRO 102 HA -0.00 0.23 0.49 -0.51 4.44 4.65 1twoA16 PRO 102 HB2 0.00 -0.06 -0.03 -0.04 2.28 2.15 1twoA16 PRO 102 HB3 -0.00 0.10 0.04 -0.04 2.02 2.11 1twoA16 PRO 102 HG2 0.01 -0.11 -0.03 -0.04 2.03 1.86 1twoA16 PRO 102 HG3 0.00 0.10 -0.04 -0.04 2.03 2.06 1twoA16 PRO 102 HD2 0.01 -0.00 0.09 -0.04 3.68 3.74 1twoA16 PRO 102 HD3 0.01 0.30 -0.73 -0.04 3.65 3.18 1twoA16 PRO 103 HA 0.01 0.10 0.47 -0.51 4.44 4.52 1twoA16 PRO 103 HB2 0.01 -0.01 0.20 -0.04 2.28 2.43 1twoA16 PRO 103 HB3 0.01 0.04 0.12 -0.04 2.02 2.14 1twoA16 PRO 103 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 1twoA16 PRO 103 HG3 -0.00 0.06 0.08 -0.04 2.03 2.12 1twoA16 PRO 103 HD2 -0.00 0.08 0.09 -0.04 3.68 3.82 1twoA16 PRO 103 HD3 -0.00 0.20 0.19 -0.04 3.65 4.00 1twoA16 ASN 104 H 0.01 0.54 -0.81 -0.55 8.53 7.72 1twoA16 ASN 104 HA 0.01 0.09 0.30 -0.75 4.76 4.40 1twoA16 ASN 104 HB2 0.01 0.16 -0.02 -0.04 2.88 2.99 1twoA16 ASN 104 HB3 0.01 -0.15 -0.15 -0.04 2.79 2.45 1twoA16 ASN 104 HD21 0.01 0.10 -0.02 -0.04 7.03 7.07 1twoA16 ASN 104 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 1twoA16 ASP 105 H 0.01 0.18 0.17 -0.55 8.40 8.21 1twoA16 ASP 105 HA 0.01 0.16 0.38 -0.75 4.63 4.42 1twoA16 ASP 105 HB2 0.01 -0.02 0.15 -0.04 2.71 2.80 1twoA16 ASP 105 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 1twoA16 ASP 106 H 0.01 0.07 -0.48 -0.55 8.40 7.45 1twoA16 ASP 106 HA 0.01 0.18 0.53 -0.75 4.63 4.61 1twoA16 ASP 106 HB2 0.01 0.03 0.03 -0.04 2.71 2.74 1twoA16 ASP 106 HB3 0.01 0.01 0.03 -0.04 2.70 2.71 1twoA16 LYS 107 H 0.02 0.49 -0.92 -0.55 8.42 7.46 1twoA16 LYS 107 HA 0.03 -0.09 0.37 -0.75 4.32 3.87 1twoA16 LYS 107 HB2 0.04 -0.06 0.07 -0.04 1.87 1.87 1twoA16 LYS 107 HB3 0.02 0.26 0.04 -0.04 1.79 2.08 1twoA16 LYS 107 HG2 0.02 0.17 0.03 -0.04 1.46 1.65 1twoA16 LYS 107 HG3 0.04 -0.07 -0.15 -0.04 1.46 1.24 1twoA16 LYS 107 HD2 0.05 -0.03 -0.06 -0.04 1.69 1.60 1twoA16 LYS 107 HD3 0.03 0.05 -0.02 -0.04 1.68 1.69 1twoA16 LYS 107 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.90 1twoA16 LYS 107 HE3 0.05 -0.01 -0.09 -0.04 2.99 2.90 1twoA16 CYS 108 H 0.03 0.12 -0.72 -0.55 8.50 7.38 1twoA16 CYS 108 HA 0.06 0.06 0.31 -0.75 4.58 4.25 1twoA16 CYS 108 HB2 0.02 0.03 0.05 -0.04 2.97 3.03 1twoA16 CYS 108 HB3 0.02 -0.01 0.00 -0.04 2.97 2.95 1twoA16 MET 109 H 0.03 0.62 -0.03 -0.55 8.47 8.53 1twoA16 MET 109 HA 0.04 0.14 0.75 -0.75 4.52 4.70 1twoA16 MET 109 HB2 0.02 -0.06 -0.03 -0.04 2.15 2.04 1twoA16 MET 109 HB3 0.01 0.04 0.02 -0.04 2.03 2.07 1twoA16 MET 109 HG2 -0.00 0.05 -0.02 -0.04 2.63 2.61 1twoA16 MET 109 HG3 -0.01 -0.04 0.08 -0.04 2.56 2.55 1twoA16 MET 109 HE3 -0.03 0.00 -0.05 -0.04 2.10 1.97 1twoA16 LYS 110 H 0.03 0.21 -0.30 -0.55 8.42 7.81 1twoA16 LYS 110 HA 0.02 0.19 0.68 -0.75 4.32 4.46 1twoA16 LYS 110 HB2 0.02 -0.10 -0.38 -0.04 1.87 1.37 1twoA16 LYS 110 HB3 0.02 0.02 0.10 -0.04 1.79 1.89 1twoA16 LYS 110 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 1twoA16 LYS 110 HG3 0.02 0.02 0.01 -0.04 1.46 1.47 1twoA16 LYS 110 HD2 0.01 -0.11 -0.17 -0.04 1.69 1.39 1twoA16 LYS 110 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.56 1twoA16 LYS 110 HE2 0.01 0.06 0.04 -0.04 2.99 3.06 1twoA16 LYS 110 HE3 0.02 0.06 0.09 -0.04 2.99 3.12 1twoA16 THR 111 H 0.03 0.09 0.21 -0.55 8.28 8.07 1twoA16 THR 111 HA 0.03 0.12 0.38 -0.75 4.39 4.16 1twoA16 THR 111 HB 0.06 0.04 0.08 -0.04 4.32 4.46 1twoA16 THR 111 HG23 0.03 -0.04 0.10 -0.04 1.22 1.27 1twoA16 ILE 112 H 0.06 0.42 -0.40 -0.55 8.25 7.78 1twoA16 ILE 112 HA 0.05 -0.05 0.32 -0.75 4.18 3.75 1twoA16 ILE 112 HB 0.11 0.30 0.13 -0.04 1.89 2.38 1twoA16 ILE 112 HG12 0.19 -0.03 0.10 -0.04 1.49 1.71 1twoA16 ILE 112 HG13 0.21 -0.08 0.13 -0.04 1.21 1.43 1twoA16 ILE 112 HG23 0.06 -0.08 -0.22 -0.04 0.93 0.65 1twoA16 ILE 112 HD13 -0.01 -0.04 -0.16 -0.04 0.88 0.63 1twoA16 ASP 113 H 0.05 0.47 -0.51 -0.55 8.40 7.86 1twoA16 ASP 113 HA 0.16 -0.08 0.30 -0.75 4.63 4.26 1twoA16 ASP 113 HB2 0.06 0.27 0.20 -0.04 2.71 3.20 1twoA16 ASP 113 HB3 0.07 -0.03 -0.05 -0.04 2.70 2.66 1twoA16 VAL 114 H 0.04 0.53 -0.27 -0.55 8.24 7.98 1twoA16 VAL 114 HA 0.02 -0.02 0.61 -0.75 4.13 3.98 1twoA16 VAL 114 HB 0.01 0.04 0.14 -0.04 2.12 2.27 1twoA16 VAL 114 HG13 0.01 -0.04 0.07 -0.04 0.97 0.97 1twoA16 VAL 114 HG23 0.02 0.02 0.07 -0.04 0.95 1.02 1twoA16 ALA 115 H 0.00 0.59 0.14 -0.55 8.40 8.58 1twoA16 ALA 115 HA 0.00 -0.03 0.35 -0.75 4.34 3.91 1twoA16 ALA 115 HB3 -0.07 -0.01 0.08 -0.04 1.41 1.37 1twoA16 MET 116 H -0.05 0.39 -0.90 -0.55 8.47 7.36 1twoA16 MET 116 HA -0.37 0.13 0.87 -0.75 4.52 4.40 1twoA16 MET 116 HB2 -0.15 0.13 -0.03 -0.04 2.15 2.05 1twoA16 MET 116 HB3 0.09 0.03 0.00 -0.04 2.03 2.11 1twoA16 MET 116 HG2 -0.30 -0.21 0.05 -0.04 2.63 2.13 1twoA16 MET 116 HG3 -0.44 0.08 0.05 -0.04 2.56 2.21 1twoA16 MET 116 HE3 -1.41 0.01 0.06 -0.04 2.10 0.72 1twoA16 CYS 117 H -0.03 0.48 0.17 -0.55 8.50 8.58 1twoA16 CYS 117 HA -0.24 0.01 0.43 -0.75 4.58 4.03 1twoA16 CYS 117 HB2 -0.01 0.25 0.33 -0.04 2.97 3.50 1twoA16 CYS 117 HB3 -0.00 -0.07 0.16 -0.04 2.97 3.03 1twoA16 PHE 118 H 0.09 0.52 -0.13 -0.55 8.34 8.28 1twoA16 PHE 118 HA -0.08 0.00 0.44 -0.75 4.62 4.22 1twoA16 PHE 118 HB2 -0.06 -0.04 0.07 -0.04 3.15 3.09 1twoA16 PHE 118 HB3 -0.08 0.12 0.01 -0.04 3.06 3.06 1twoA16 PHE 118 HD2 -0.06 -0.01 0.01 -0.04 7.28 7.19 1twoA16 PHE 118 HE2 -0.03 -0.03 -0.03 -0.04 7.38 7.25 1twoA16 PHE 118 HZ -0.02 0.02 -0.02 -0.04 7.32 7.26 1twoA16 LYS 119 H -0.20 0.17 -0.48 -0.55 8.42 7.36 1twoA16 LYS 119 HA -0.57 -0.01 0.47 -0.75 4.32 3.46 1twoA16 LYS 119 HB2 -0.39 0.08 0.26 -0.04 1.87 1.78 1twoA16 LYS 119 HB3 -0.32 -0.02 0.04 -0.04 1.79 1.44 1twoA16 LYS 119 HG2 -0.28 -0.01 0.07 -0.04 1.46 1.20 1twoA16 LYS 119 HG3 -0.27 0.02 0.11 -0.04 1.46 1.28 1twoA16 LYS 119 HD2 -0.12 -0.03 -0.01 -0.04 1.69 1.49 1twoA16 LYS 119 HD3 -0.31 -0.03 0.04 -0.04 1.68 1.34 1twoA16 LYS 119 HE2 -0.45 -0.01 -0.09 -0.04 2.99 2.40 1twoA16 LYS 119 HE3 -0.07 -0.03 -0.03 -0.04 2.99 2.81 1twoA16 LYS 120 H -0.23 0.65 -0.14 -0.55 8.42 8.14 1twoA16 LYS 120 HA -0.13 0.36 0.57 -0.75 4.32 4.36 1twoA16 LYS 120 HB2 -0.23 0.02 0.09 -0.04 1.87 1.70 1twoA16 LYS 120 HB3 -0.33 0.05 0.12 -0.04 1.79 1.59 1twoA16 LYS 120 HG2 -0.17 0.25 0.09 -0.04 1.46 1.60 1twoA16 LYS 120 HG3 -0.13 -0.08 -0.40 -0.04 1.46 0.80 1twoA16 LYS 120 HD2 -0.56 -0.04 0.01 -0.04 1.69 1.05 1twoA16 LYS 120 HD3 -0.26 -0.05 0.01 -0.04 1.68 1.34 1twoA16 LYS 120 HE2 -0.15 -0.03 -0.03 -0.04 2.99 2.73 1twoA16 LYS 120 HE3 -0.11 -0.01 -0.09 -0.04 2.99 2.73 1twoA16 GLU 121 H -0.13 0.35 -0.25 -0.55 8.60 8.03 1twoA16 GLU 121 HA -0.09 0.03 0.31 -0.75 4.29 3.79 1twoA16 GLU 121 HB2 -0.01 0.20 0.09 -0.04 2.09 2.33 1twoA16 GLU 121 HB3 -0.02 -0.07 0.04 -0.04 1.99 1.90 1twoA16 GLU 121 HG2 -0.03 0.35 0.18 -0.04 2.34 2.79 1twoA16 GLU 121 HG3 0.07 -0.13 0.05 -0.04 2.34 2.30 1twoA16 ILE 122 H -0.21 0.32 -0.70 -0.55 8.25 7.12 1twoA16 ILE 122 HA -0.16 0.04 0.39 -0.75 4.18 3.70 1twoA16 ILE 122 HB -0.16 0.12 0.08 -0.04 1.89 1.89 1twoA16 ILE 122 HG12 -0.40 0.14 0.19 -0.04 1.49 1.39 1twoA16 ILE 122 HG13 -0.34 -0.08 0.05 -0.04 1.21 0.80 1twoA16 ILE 122 HG23 -0.12 -0.04 0.03 -0.04 0.93 0.77 1twoA16 ILE 122 HD13 -0.28 -0.02 -0.06 -0.04 0.88 0.48 1twoA16 HIS 123 H -0.08 0.48 -0.24 -0.55 8.41 8.02 1twoA16 HIS 123 HA -0.49 -0.12 0.31 -0.75 4.63 3.58 1twoA16 HIS 123 HB2 -0.12 -0.15 -0.50 -0.04 3.26 2.45 1twoA16 HIS 123 HB3 -0.15 0.30 -0.01 -0.04 3.20 3.29 1twoA16 HIS 123 HD2 -0.01 0.09 0.01 -0.04 6.97 7.02 1twoA16 HIS 123 HE1 0.40 -0.03 0.00 -0.04 7.75 8.08 1twoA16 LYS 124 H -0.21 0.28 -1.18 -0.55 8.42 6.76 1twoA16 LYS 124 HA -0.32 0.24 0.72 -0.75 4.32 4.20 1twoA16 LYS 124 HB2 -0.14 0.12 0.10 -0.04 1.87 1.90 1twoA16 LYS 124 HB3 -0.15 -0.10 0.12 -0.04 1.79 1.62 1twoA16 LYS 124 HG2 -0.25 -0.04 -0.13 -0.04 1.46 1.00 1twoA16 LYS 124 HG3 -0.17 0.06 -0.09 -0.04 1.46 1.22 1twoA16 LYS 124 HD2 -0.10 -0.04 -0.01 -0.04 1.69 1.49 1twoA16 LYS 124 HD3 -0.11 -0.04 -0.06 -0.04 1.68 1.42 1twoA16 LYS 124 HE2 -0.09 -0.02 -0.03 -0.04 2.99 2.81 1twoA16 LYS 124 HE3 -0.09 0.13 0.07 -0.04 2.99 3.06 1twoA16 LEU 125 H -0.50 0.31 -0.41 -0.55 8.37 7.22 1twoA16 LEU 125 HA -0.19 -0.02 0.38 -0.75 4.35 3.77 1twoA16 LEU 125 HB2 -0.23 -0.13 0.18 -0.04 1.64 1.42 1twoA16 LEU 125 HB3 -0.22 -0.01 0.15 -0.04 1.64 1.52 1twoA16 LEU 125 HG -0.66 0.25 0.04 -0.04 1.64 1.24 1twoA16 LEU 125 HD13 -2.06 0.10 0.06 -0.04 0.93 -1.01 1twoA16 LEU 125 HD23 -0.27 -0.02 0.06 -0.04 0.89 0.62 1twoA16 ASN 126 H -0.41 0.02 0.12 -0.55 8.53 7.71 1twoA16 ASN 126 HA -0.02 0.21 0.74 -0.75 4.76 4.94 1twoA16 ASN 126 HB2 0.09 -0.01 0.07 -0.04 2.88 2.99 1twoA16 ASN 126 HB3 0.33 -0.04 0.10 -0.04 2.79 3.14 1twoA16 ASN 126 HD21 0.41 -0.01 -0.13 -0.04 7.03 7.26 1twoA16 ASN 126 HD22 0.15 -0.02 -0.06 -0.04 7.74 7.76 1twoA16 TRP 127 H -0.70 0.01 0.02 -0.55 7.97 6.76 1twoA16 TRP 127 HA -0.03 0.13 0.80 -0.75 4.62 4.77 1twoA16 TRP 127 HB2 -0.03 0.05 -0.07 -0.04 3.23 3.13 1twoA16 TRP 127 HB3 -0.03 -0.00 0.04 -0.04 3.23 3.20 1twoA16 TRP 127 HD1 -0.01 -0.03 -0.04 -0.04 7.22 7.10 1twoA16 TRP 127 HE1 0.00 0.02 0.06 -0.04 10.20 10.23 1twoA16 TRP 127 HE3 0.11 0.03 -0.02 -0.04 7.59 7.67 1twoA16 TRP 127 HZ2 -0.49 0.03 0.06 -0.04 7.44 7.00 1twoA16 TRP 127 HZ3 -0.18 -0.04 0.06 -0.04 7.13 6.93 1twoA16 TRP 127 HH2 -0.88 -0.05 0.07 -0.04 7.19 6.30 1twoA16 VAL 128 H 0.09 0.13 0.13 -0.55 8.24 8.04 1twoA16 VAL 128 HA -0.14 0.32 0.87 -0.75 4.13 4.43 1twoA16 VAL 128 HB -0.01 -0.06 0.16 -0.04 2.12 2.17 1twoA16 VAL 128 HG13 -0.06 -0.04 -0.14 -0.04 0.97 0.70 1twoA16 VAL 128 HG23 -0.05 0.03 -0.21 -0.04 0.95 0.68 1twoA16 PRO 129 HA 0.01 0.07 0.46 -0.51 4.44 4.47 1twoA16 PRO 129 HB2 -0.06 0.00 0.08 -0.04 2.28 2.26 1twoA16 PRO 129 HB3 -0.09 0.03 0.06 -0.04 2.02 1.98 1twoA16 PRO 129 HG2 -0.40 0.01 -0.07 -0.04 2.03 1.53 1twoA16 PRO 129 HG3 -1.99 0.07 -0.08 -0.04 2.03 -0.00 1twoA16 PRO 129 HD2 -0.26 0.06 0.03 -0.04 3.68 3.47 1twoA16 PRO 129 HD3 -0.45 0.52 0.14 -0.04 3.65 3.81 1twoA16 ASN 130 H -0.02 0.63 -0.50 -0.55 8.53 8.10 1twoA16 ASN 130 HA -0.03 0.04 0.20 -0.75 4.76 4.22 1twoA16 ASN 130 HB2 -0.01 0.04 0.08 -0.04 2.88 2.96 1twoA16 ASN 130 HB3 0.00 -0.03 0.02 -0.04 2.79 2.74 1twoA16 ASN 130 HD21 0.00 -0.01 -0.09 -0.04 7.03 6.89 1twoA16 ASN 130 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.65 1twoA16 MET 131 H 0.02 0.05 -0.50 -0.55 8.47 7.50 1twoA16 MET 131 HA 0.01 0.18 0.92 -0.75 4.52 4.88 1twoA16 MET 131 HB2 0.02 0.02 -0.01 -0.04 2.15 2.13 1twoA16 MET 131 HB3 0.03 -0.06 0.15 -0.04 2.03 2.11 1twoA16 MET 131 HG2 0.03 -0.14 -0.22 -0.04 2.63 2.26 1twoA16 MET 131 HG3 0.02 0.06 -0.04 -0.04 2.56 2.55 1twoA16 MET 131 HE3 0.01 -0.00 -0.09 -0.04 2.10 1.98 1twoA16 ASP 132 H 0.02 0.27 0.09 -0.55 8.40 8.23 1twoA16 ASP 132 HA 0.07 0.17 1.00 -0.75 4.63 5.12 1twoA16 ASP 132 HB2 0.06 0.02 -0.02 -0.04 2.71 2.74 1twoA16 ASP 132 HB3 0.04 0.15 -0.07 -0.04 2.70 2.77 1twoA16 LEU 133 H 0.06 0.18 0.01 -0.55 8.37 8.08 1twoA16 LEU 133 HA 0.03 -0.11 0.39 -0.75 4.35 3.90 1twoA16 LEU 133 HB2 0.04 -0.10 0.09 -0.04 1.64 1.63 1twoA16 LEU 133 HB3 0.05 0.04 0.03 -0.04 1.64 1.72 1twoA16 LEU 133 HG 0.05 0.04 -0.03 -0.04 1.64 1.67 1twoA16 LEU 133 HD13 0.07 0.01 0.00 -0.04 0.93 0.97 1twoA16 LEU 133 HD23 0.04 -0.04 -0.20 -0.04 0.89 0.65 1twoA16 VAL 134 H 0.03 -0.02 0.30 -0.55 8.24 8.00 1twoA16 VAL 134 HA 0.03 0.27 0.93 -0.75 4.13 4.61 1twoA16 VAL 134 HB 0.02 0.19 0.07 -0.04 2.12 2.36 1twoA16 VAL 134 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.86 1twoA16 VAL 134 HG23 0.02 0.00 0.09 -0.04 0.95 1.03 1twoA16 ILE 135 H 0.02 -0.18 0.18 -0.55 8.25 7.72 1twoA16 ILE 135 HA 0.02 0.30 0.88 -0.75 4.18 4.63 1twoA16 ILE 135 HB 0.01 0.05 -0.01 -0.04 1.89 1.91 1twoA16 ILE 135 HG12 0.02 -0.20 0.09 -0.04 1.49 1.36 1twoA16 ILE 135 HG13 0.01 0.09 -0.06 -0.04 1.21 1.22 1twoA16 ILE 135 HG23 0.01 0.03 -0.06 -0.04 0.93 0.87 1twoA16 ILE 135 HD13 0.02 -0.01 0.01 -0.04 0.88 0.85 1twoA16 GLY 136 H 0.03 -0.14 -0.05 -0.55 8.43 7.72 1twoA16 GLY 136 HA2 0.03 0.03 0.21 -0.51 4.01 3.77 1twoA16 GLY 136 HA3 0.02 0.18 0.44 -0.51 4.01 4.14 1twoA16 GLU 137 H 0.02 -0.06 -0.05 -0.55 8.60 7.97 1twoA16 GLU 137 HA 0.02 0.27 0.85 -0.75 4.29 4.67 1twoA16 GLU 137 HB2 0.01 -0.06 -0.18 -0.04 2.09 1.82 1twoA16 GLU 137 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 1twoA16 GLU 137 HG2 0.01 -0.03 0.07 -0.04 2.34 2.35 1twoA16 GLU 137 HG3 0.01 0.16 -0.24 -0.04 2.34 2.24 1twoA16 VAL 138 H 0.01 0.18 0.11 -0.55 8.24 7.99 1twoA16 VAL 138 HA 0.02 0.02 0.47 -0.75 4.13 3.89 1twoA16 VAL 138 HB 0.01 0.05 0.05 -0.04 2.12 2.19 1twoA16 VAL 138 HG13 0.01 0.01 0.05 -0.04 0.97 1.00 1twoA16 VAL 138 HG23 0.01 0.00 0.10 -0.04 0.95 1.02 1twoA16 LEU 139 H 0.02 0.20 0.18 -0.55 8.37 8.23 1twoA16 LEU 139 HA 0.01 0.05 0.36 -0.75 4.35 4.03 1twoA16 LEU 139 HB2 0.01 0.02 -0.64 -0.04 1.64 0.99 1twoA16 LEU 139 HB3 0.01 -0.07 -0.08 -0.04 1.64 1.47 1twoA16 LEU 139 HG 0.01 0.10 0.19 -0.04 1.64 1.90 1twoA16 LEU 139 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 1twoA16 LEU 139 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 1twoA16 ALA 140 H 0.02 0.14 0.13 -0.55 8.40 8.15 1twoA16 ALA 140 HA 0.03 0.19 0.50 -0.75 4.34 4.30 1twoA16 ALA 140 HB3 0.04 -0.02 -0.13 -0.04 1.41 1.26 1twoA16 GLU 141 H 0.05 0.27 0.10 -0.55 8.60 8.46 1twoA16 GLU 141 HA 0.03 0.08 0.47 -0.75 4.29 4.11 1twoA16 GLU 141 HB2 0.07 0.09 0.25 -0.04 2.09 2.46 1twoA16 GLU 141 HB3 0.07 0.03 0.15 -0.04 1.99 2.20 1twoA16 GLU 141 HG2 0.01 0.02 0.03 -0.04 2.34 2.35 1twoA16 GLU 141 HG3 0.02 -0.01 0.03 -0.04 2.34 2.33 1twoA16 VAL 142 H 0.03 0.31 0.19 -0.55 8.24 8.23 1twoA16 VAL 142 HA 0.05 0.21 0.51 -0.75 4.13 4.15 1twoA16 VAL 142 HB 0.04 0.01 -0.10 -0.04 2.12 2.02 1twoA16 VAL 142 HG13 0.05 0.01 -0.02 -0.04 0.97 0.97 1twoA16 VAL 142 HG23 0.06 -0.00 -0.32 -0.04 0.95 0.65