============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 10 1.000 -8.065 -1.562 2.490 -99.200 -91.000 HIS 17 0.900 -2.118 1.257 4.345 -99.200 -91.000 TYR 38 0.840 -10.550 5.981 -4.741 -99.200 -91.000 TYR 48 0.840 -3.444 8.168 -2.385 -99.200 -91.000 PHE 51 1.000 1.740 7.632 6.235 -99.200 -91.000 TYR 53 0.840 4.122 8.062 1.650 -99.200 -91.000 PHE 65 1.000 7.955 -0.295 -5.600 -99.200 -91.000 TRP 67 1.040 3.484 1.036 -4.073 -99.200 -91.000 TRP6 67 1.020 4.360 -0.926 -3.010 -99.200 -91.000 TYR 75 0.840 5.147 -3.074 1.449 -99.200 -91.000 PHE 82 1.000 8.506 -4.900 -2.770 -99.200 -91.000 PHE 98 1.000 -0.908 -6.451 8.783 -99.200 -91.000 TYR 110 0.840 -11.415 -3.072 -1.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c2nA9 GLY 1 HA2 0.03 -0.19 -0.09 -0.51 4.01 3.24 1c2nA9 GLY 1 HA3 0.03 0.12 -0.04 -0.51 4.01 3.60 1c2nA9 ASP 2 H 0.02 0.08 0.01 -0.55 8.40 7.97 1c2nA9 ASP 2 HA 0.02 0.19 0.59 -0.75 4.63 4.68 1c2nA9 ASP 2 HB2 0.01 0.14 0.12 -0.04 2.71 2.94 1c2nA9 ASP 2 HB3 0.01 -0.07 0.24 -0.04 2.70 2.85 1c2nA9 ALA 3 H 0.04 0.52 0.20 -0.55 8.40 8.61 1c2nA9 ALA 3 HA 0.11 0.12 0.29 -0.75 4.34 4.10 1c2nA9 ALA 3 HB3 0.07 0.06 -0.04 -0.04 1.41 1.46 1c2nA9 ALA 4 H 0.03 0.10 -0.29 -0.55 8.40 7.69 1c2nA9 ALA 4 HA 0.02 0.13 0.40 -0.75 4.34 4.14 1c2nA9 ALA 4 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1c2nA9 LYS 5 H 0.00 0.10 -0.16 -0.55 8.42 7.81 1c2nA9 LYS 5 HA -0.03 0.09 0.44 -0.75 4.32 4.07 1c2nA9 LYS 5 HB2 -0.00 0.06 0.17 -0.04 1.87 2.06 1c2nA9 LYS 5 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.79 1c2nA9 LYS 5 HG2 -0.01 0.05 0.04 -0.04 1.46 1.51 1c2nA9 LYS 5 HG3 -0.00 -0.05 0.06 -0.04 1.46 1.43 1c2nA9 LYS 5 HD2 0.00 -0.04 0.07 -0.04 1.69 1.69 1c2nA9 LYS 5 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.68 1c2nA9 LYS 5 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 1c2nA9 LYS 5 HE3 -0.00 0.03 0.02 -0.04 2.99 2.99 1c2nA9 GLY 6 H -0.00 0.60 -0.26 -0.55 8.43 8.23 1c2nA9 GLY 6 HA2 -0.01 -0.13 0.04 -0.51 4.01 3.40 1c2nA9 GLY 6 HA3 0.03 0.22 -0.08 -0.51 4.01 3.66 1c2nA9 GLU 7 H -0.23 0.62 -0.20 -0.55 8.60 8.24 1c2nA9 GLU 7 HA -1.46 -0.01 0.34 -0.75 4.29 2.41 1c2nA9 GLU 7 HB2 -0.24 0.01 0.11 -0.04 2.09 1.93 1c2nA9 GLU 7 HB3 -0.16 0.16 0.14 -0.04 1.99 2.09 1c2nA9 GLU 7 HG2 -0.14 0.00 -0.20 -0.04 2.34 1.96 1c2nA9 GLU 7 HG3 -0.20 -0.03 -0.01 -0.04 2.34 2.06 1c2nA9 LYS 8 H -0.13 0.36 -0.23 -0.55 8.42 7.86 1c2nA9 LYS 8 HA -0.06 0.06 0.42 -0.75 4.32 3.99 1c2nA9 LYS 8 HB2 -0.04 0.02 0.16 -0.04 1.87 1.98 1c2nA9 LYS 8 HB3 -0.03 -0.02 0.07 -0.04 1.79 1.77 1c2nA9 LYS 8 HG2 -0.05 0.19 0.11 -0.04 1.46 1.66 1c2nA9 LYS 8 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.37 1c2nA9 LYS 8 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.61 1c2nA9 LYS 8 HD3 -0.06 -0.05 -0.13 -0.04 1.68 1.40 1c2nA9 LYS 8 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.94 1c2nA9 LYS 8 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1c2nA9 GLU 9 H -0.07 0.66 -0.02 -0.55 8.60 8.63 1c2nA9 GLU 9 HA -0.04 0.02 0.33 -0.75 4.29 3.85 1c2nA9 GLU 9 HB2 -0.03 0.12 0.10 -0.04 2.09 2.23 1c2nA9 GLU 9 HB3 -0.03 -0.08 0.02 -0.04 1.99 1.87 1c2nA9 GLU 9 HG2 -0.03 0.13 -0.02 -0.04 2.34 2.39 1c2nA9 GLU 9 HG3 -0.01 -0.15 -0.06 -0.04 2.34 2.08 1c2nA9 PHE 10 H -0.04 0.62 -0.37 -0.55 8.34 7.99 1c2nA9 PHE 10 HA -0.08 -0.13 0.29 -0.75 4.62 3.94 1c2nA9 PHE 10 HB2 -0.38 0.11 0.09 -0.04 3.15 2.93 1c2nA9 PHE 10 HB3 -0.20 0.18 0.02 -0.04 3.06 3.02 1c2nA9 PHE 10 HD2 0.03 0.04 -0.10 -0.04 7.28 7.21 1c2nA9 PHE 10 HE2 -0.02 0.01 -0.17 -0.04 7.38 7.15 1c2nA9 PHE 10 HZ -0.06 0.01 -0.13 -0.04 7.32 7.11 1c2nA9 ASN 11 H -0.04 0.61 -0.50 -0.55 8.53 8.05 1c2nA9 ASN 11 HA -0.01 0.01 0.34 -0.75 4.76 4.34 1c2nA9 ASN 11 HB2 -0.02 0.07 0.16 -0.04 2.88 3.05 1c2nA9 ASN 11 HB3 -0.04 -0.01 0.01 -0.04 2.79 2.71 1c2nA9 ASN 11 HD21 -0.04 0.02 0.07 -0.04 7.03 7.03 1c2nA9 ASN 11 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 1c2nA9 LYS 12 H -0.14 0.55 -0.28 -0.55 8.42 7.99 1c2nA9 LYS 12 HA -0.15 0.12 0.68 -0.75 4.32 4.22 1c2nA9 LYS 12 HB2 -0.09 0.06 0.16 -0.04 1.87 1.96 1c2nA9 LYS 12 HB3 -0.05 -0.02 0.04 -0.04 1.79 1.72 1c2nA9 LYS 12 HG2 -0.02 0.02 -0.01 -0.04 1.46 1.41 1c2nA9 LYS 12 HG3 -0.04 0.01 -0.00 -0.04 1.46 1.39 1c2nA9 LYS 12 HD2 0.10 -0.00 0.00 -0.04 1.69 1.75 1c2nA9 LYS 12 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1c2nA9 LYS 12 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.96 1c2nA9 LYS 12 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 1c2nA9 CYS 13 H -0.42 0.19 -0.02 -0.55 8.50 7.70 1c2nA9 CYS 13 HA -0.46 0.03 0.23 -0.75 4.58 3.62 1c2nA9 CYS 13 HB2 -2.12 0.09 0.12 -0.04 2.97 1.02 1c2nA9 CYS 13 HB3 -0.82 -0.04 0.03 -0.04 2.97 2.10 1c2nA9 LYS 14 H -0.44 0.74 -0.20 -0.55 8.42 7.96 1c2nA9 LYS 14 HA 0.00 0.04 0.10 -0.75 4.32 3.71 1c2nA9 LYS 14 HB2 0.08 -0.07 0.01 -0.04 1.87 1.84 1c2nA9 LYS 14 HB3 0.18 -0.03 -0.06 -0.04 1.79 1.85 1c2nA9 LYS 14 HG2 -0.06 0.12 -0.06 -0.04 1.46 1.41 1c2nA9 LYS 14 HG3 -0.04 0.04 -0.29 -0.04 1.46 1.13 1c2nA9 LYS 14 HD2 0.09 -0.05 -0.11 -0.04 1.69 1.58 1c2nA9 LYS 14 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1c2nA9 LYS 14 HE2 0.06 -0.09 -0.19 -0.04 2.99 2.73 1c2nA9 LYS 14 HE3 0.03 -0.02 -0.08 -0.04 2.99 2.89 1c2nA9 THR 15 H -0.23 0.56 -0.60 -0.55 8.28 7.46 1c2nA9 THR 15 HA -0.10 0.01 0.60 -0.75 4.39 4.14 1c2nA9 THR 15 HB -0.30 0.01 0.06 -0.04 4.32 4.05 1c2nA9 THR 15 HG23 -0.10 -0.03 0.08 -0.04 1.22 1.13 1c2nA9 CYS 16 H -0.20 0.36 -0.13 -0.55 8.50 7.98 1c2nA9 CYS 16 HA -0.14 0.34 0.85 -0.75 4.58 4.88 1c2nA9 CYS 16 HB2 -0.34 -0.02 0.01 -0.04 2.97 2.58 1c2nA9 CYS 16 HB3 -0.32 -0.09 -0.11 -0.04 2.97 2.41 1c2nA9 HIS 17 H -0.12 0.49 0.17 -0.55 8.41 8.40 1c2nA9 HIS 17 HA -0.08 0.33 0.47 -0.75 4.63 4.60 1c2nA9 HIS 17 HB2 -0.08 -0.08 -0.16 -0.04 3.26 2.90 1c2nA9 HIS 17 HB3 0.08 -0.08 0.14 -0.04 3.20 3.29 1c2nA9 HIS 17 HD2 -0.24 0.05 0.02 -0.04 6.97 6.75 1c2nA9 HIS 17 HE1 -0.17 -0.06 -0.08 -0.04 7.75 7.39 1c2nA9 SER 18 H 0.19 0.31 0.26 -0.55 8.46 8.68 1c2nA9 SER 18 HA 0.16 0.07 0.41 -0.75 4.49 4.38 1c2nA9 SER 18 HB2 0.05 0.03 -0.10 -0.04 3.95 3.89 1c2nA9 SER 18 HB3 0.05 0.01 0.18 -0.04 3.93 4.12 1c2nA9 ILE 19 H 0.04 0.72 0.33 -0.55 8.25 8.78 1c2nA9 ILE 19 HA -0.01 -0.02 0.76 -0.75 4.18 4.16 1c2nA9 ILE 19 HB -0.06 -0.07 0.08 -0.04 1.89 1.79 1c2nA9 ILE 19 HG12 -0.19 -0.05 -0.50 -0.04 1.49 0.70 1c2nA9 ILE 19 HG13 -0.53 0.06 -0.15 -0.04 1.21 0.54 1c2nA9 ILE 19 HG23 0.02 0.02 -0.16 -0.04 0.93 0.77 1c2nA9 ILE 19 HD13 -0.30 -0.01 -0.07 -0.04 0.88 0.46 1c2nA9 ILE 20 H -0.06 0.22 0.15 -0.55 8.25 8.02 1c2nA9 ILE 20 HA -0.13 0.09 0.87 -0.75 4.18 4.26 1c2nA9 ILE 20 HB -0.02 -0.03 -0.13 -0.04 1.89 1.67 1c2nA9 ILE 20 HG12 -0.04 0.04 -0.14 -0.04 1.49 1.32 1c2nA9 ILE 20 HG13 -0.10 0.01 -0.21 -0.04 1.21 0.86 1c2nA9 ILE 20 HG23 -0.00 0.02 -0.08 -0.04 0.93 0.83 1c2nA9 ILE 20 HD13 -0.02 0.02 -0.31 -0.04 0.88 0.53 1c2nA9 ALA 21 H -0.22 0.71 0.22 -0.55 8.40 8.56 1c2nA9 ALA 21 HA -0.84 0.15 0.62 -0.75 4.34 3.51 1c2nA9 ALA 21 HB3 -0.15 -0.02 0.05 -0.04 1.41 1.24 1c2nA9 PRO 22 HA -0.05 0.13 0.29 -0.51 4.44 4.29 1c2nA9 PRO 22 HB2 -0.01 0.01 0.13 -0.04 2.28 2.37 1c2nA9 PRO 22 HB3 0.02 0.07 0.13 -0.04 2.02 2.21 1c2nA9 PRO 22 HG2 0.07 0.17 0.12 -0.04 2.03 2.35 1c2nA9 PRO 22 HG3 0.15 0.04 0.12 -0.04 2.03 2.30 1c2nA9 PRO 22 HD2 -0.07 0.08 0.21 -0.04 3.68 3.86 1c2nA9 PRO 22 HD3 -0.22 0.14 0.28 -0.04 3.65 3.81 1c2nA9 ASP 23 H -0.07 0.11 -0.25 -0.55 8.40 7.64 1c2nA9 ASP 23 HA -0.03 0.11 0.19 -0.75 4.63 4.15 1c2nA9 ASP 23 HB2 -0.05 -0.04 -0.05 -0.04 2.71 2.52 1c2nA9 ASP 23 HB3 -0.03 0.04 0.10 -0.04 2.70 2.78 1c2nA9 GLY 24 H -0.07 0.49 -0.80 -0.55 8.43 7.50 1c2nA9 GLY 24 HA2 -0.05 0.04 0.21 -0.51 4.01 3.70 1c2nA9 GLY 24 HA3 -0.03 0.01 0.16 -0.51 4.01 3.65 1c2nA9 THR 25 H -0.09 0.04 -0.41 -0.55 8.28 7.28 1c2nA9 THR 25 HA -0.03 0.16 0.76 -0.75 4.39 4.52 1c2nA9 THR 25 HB -0.06 -0.13 -0.02 -0.04 4.32 4.08 1c2nA9 THR 25 HG23 -0.03 0.02 -0.09 -0.04 1.22 1.09 1c2nA9 GLU 26 H -0.03 0.20 0.12 -0.55 8.60 8.34 1c2nA9 GLU 26 HA -0.04 0.04 0.56 -0.75 4.29 4.09 1c2nA9 GLU 26 HB2 -0.01 0.02 0.12 -0.04 2.09 2.18 1c2nA9 GLU 26 HB3 -0.00 -0.02 -0.13 -0.04 1.99 1.79 1c2nA9 GLU 26 HG2 -0.01 0.01 -0.04 -0.04 2.34 2.27 1c2nA9 GLU 26 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 1c2nA9 ILE 27 H -0.06 0.45 0.36 -0.55 8.25 8.45 1c2nA9 ILE 27 HA -0.02 0.14 0.67 -0.75 4.18 4.22 1c2nA9 ILE 27 HB -0.05 -0.05 -0.06 -0.04 1.89 1.69 1c2nA9 ILE 27 HG12 -0.13 -0.01 -0.08 -0.04 1.49 1.23 1c2nA9 ILE 27 HG13 -0.06 0.01 -0.11 -0.04 1.21 1.01 1c2nA9 ILE 27 HG23 0.01 0.00 -0.10 -0.04 0.93 0.80 1c2nA9 ILE 27 HD13 -0.04 0.01 -0.16 -0.04 0.88 0.64 1c2nA9 VAL 28 H -0.01 0.55 0.15 -0.55 8.24 8.38 1c2nA9 VAL 28 HA 0.05 0.21 0.71 -0.75 4.13 4.35 1c2nA9 VAL 28 HB 0.06 -0.18 0.10 -0.04 2.12 2.06 1c2nA9 VAL 28 HG13 0.25 0.03 -0.16 -0.04 0.97 1.04 1c2nA9 VAL 28 HG23 0.02 0.02 -0.23 -0.04 0.95 0.72 1c2nA9 LYS 29 H 0.03 0.26 -0.18 -0.55 8.42 7.98 1c2nA9 LYS 29 HA 0.02 0.08 0.74 -0.75 4.32 4.41 1c2nA9 LYS 29 HB2 0.01 0.07 0.16 -0.04 1.87 2.06 1c2nA9 LYS 29 HB3 0.01 -0.04 0.07 -0.04 1.79 1.79 1c2nA9 LYS 29 HG2 0.01 0.01 -0.02 -0.04 1.46 1.42 1c2nA9 LYS 29 HG3 0.01 0.02 0.08 -0.04 1.46 1.54 1c2nA9 LYS 29 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1c2nA9 LYS 29 HD3 0.00 -0.01 0.02 -0.04 1.68 1.66 1c2nA9 LYS 29 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1c2nA9 LYS 29 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1c2nA9 GLY 30 H 0.06 0.22 -0.05 -0.55 8.43 8.11 1c2nA9 GLY 30 HA2 0.02 0.07 0.65 -0.51 4.01 4.24 1c2nA9 GLY 30 HA3 0.05 0.24 0.34 -0.51 4.01 4.13 1c2nA9 ALA 31 H -0.02 0.67 0.09 -0.55 8.40 8.59 1c2nA9 ALA 31 HA -0.01 0.04 0.49 -0.75 4.34 4.11 1c2nA9 ALA 31 HB3 -0.03 0.04 0.15 -0.04 1.41 1.53 1c2nA9 LYS 32 H 0.00 0.55 -0.15 -0.55 8.42 8.27 1c2nA9 LYS 32 HA -0.01 0.23 0.15 -0.75 4.32 3.93 1c2nA9 LYS 32 HB2 0.03 -0.01 0.03 -0.04 1.87 1.88 1c2nA9 LYS 32 HB3 0.03 -0.07 0.14 -0.04 1.79 1.84 1c2nA9 LYS 32 HG2 0.11 -0.02 -0.06 -0.04 1.46 1.45 1c2nA9 LYS 32 HG3 0.06 0.14 -0.10 -0.04 1.46 1.52 1c2nA9 LYS 32 HD2 0.06 -0.09 -0.05 -0.04 1.69 1.56 1c2nA9 LYS 32 HD3 0.05 -0.05 -0.00 -0.04 1.68 1.64 1c2nA9 LYS 32 HE2 0.09 -0.11 0.01 -0.04 2.99 2.94 1c2nA9 LYS 32 HE3 0.11 0.00 0.01 -0.04 2.99 3.07 1c2nA9 THR 33 H -0.06 0.67 0.79 -0.55 8.28 9.14 1c2nA9 THR 33 HA 0.06 0.03 0.73 -0.75 4.39 4.45 1c2nA9 THR 33 HB -0.08 -0.06 0.21 -0.04 4.32 4.35 1c2nA9 THR 33 HG23 0.01 -0.05 0.06 -0.04 1.22 1.20 1c2nA9 GLY 34 H -0.22 0.69 0.12 -0.55 8.43 8.48 1c2nA9 GLY 34 HA2 -0.68 0.08 0.66 -0.51 4.01 3.56 1c2nA9 GLY 34 HA3 -0.83 -0.10 0.14 -0.51 4.01 2.72 1c2nA9 PRO 35 HA -0.23 0.20 0.27 -0.51 4.44 4.17 1c2nA9 PRO 35 HB2 -0.00 -0.05 -0.23 -0.04 2.28 1.96 1c2nA9 PRO 35 HB3 0.05 0.10 -0.02 -0.04 2.02 2.11 1c2nA9 PRO 35 HG2 -0.02 -0.06 -0.01 -0.04 2.03 1.90 1c2nA9 PRO 35 HG3 -1.00 0.07 -0.04 -0.04 2.03 1.02 1c2nA9 PRO 35 HD2 -0.47 0.04 0.11 -0.04 3.68 3.32 1c2nA9 PRO 35 HD3 -1.98 0.15 0.07 -0.04 3.65 1.85 1c2nA9 ASN 36 H 0.02 0.27 0.06 -0.55 8.53 8.34 1c2nA9 ASN 36 HA -0.01 0.14 0.77 -0.75 4.76 4.91 1c2nA9 ASN 36 HB2 0.07 0.08 -0.01 -0.04 2.88 2.98 1c2nA9 ASN 36 HB3 0.02 0.09 0.09 -0.04 2.79 2.95 1c2nA9 ASN 36 HD21 0.06 0.12 -0.14 -0.04 7.03 7.02 1c2nA9 ASN 36 HD22 0.02 -0.16 -0.10 -0.04 7.74 7.45 1c2nA9 LEU 37 H -0.10 0.58 0.30 -0.55 8.37 8.61 1c2nA9 LEU 37 HA -0.39 0.17 0.67 -0.75 4.35 4.03 1c2nA9 LEU 37 HB2 -0.07 0.04 0.08 -0.04 1.64 1.64 1c2nA9 LEU 37 HB3 -0.21 -0.10 0.16 -0.04 1.64 1.44 1c2nA9 LEU 37 HG -0.18 0.12 -0.12 -0.04 1.64 1.41 1c2nA9 LEU 37 HD13 -0.56 -0.01 -0.05 -0.04 0.93 0.26 1c2nA9 LEU 37 HD23 -0.31 0.01 -0.22 -0.04 0.89 0.33 1c2nA9 TYR 38 H -0.20 0.11 -0.15 -0.55 8.29 7.49 1c2nA9 TYR 38 HA -0.19 0.04 0.37 -0.75 4.56 4.02 1c2nA9 TYR 38 HB2 -0.12 -0.26 0.19 -0.04 3.06 2.83 1c2nA9 TYR 38 HB3 0.01 0.06 0.21 -0.04 2.98 3.22 1c2nA9 TYR 38 HD2 -0.04 -0.06 -0.04 -0.04 7.15 6.97 1c2nA9 TYR 38 HE2 -0.05 0.02 -0.02 -0.04 6.85 6.76 1c2nA9 GLY 39 H -0.24 0.35 0.52 -0.55 8.43 8.51 1c2nA9 GLY 39 HA2 -0.15 0.04 0.32 -0.51 4.01 3.70 1c2nA9 GLY 39 HA3 0.01 0.18 0.74 -0.51 4.01 4.44 1c2nA9 VAL 40 H -0.14 0.40 0.10 -0.55 8.24 8.04 1c2nA9 VAL 40 HA 0.10 0.13 0.49 -0.75 4.13 4.09 1c2nA9 VAL 40 HB -0.21 0.03 0.08 -0.04 2.12 1.98 1c2nA9 VAL 40 HG13 -0.27 0.03 0.05 -0.04 0.97 0.73 1c2nA9 VAL 40 HG23 -0.46 -0.01 -0.07 -0.04 0.95 0.37 1c2nA9 VAL 41 H -0.09 0.00 -0.17 -0.55 8.24 7.44 1c2nA9 VAL 41 HA 0.02 0.09 0.35 -0.75 4.13 3.83 1c2nA9 VAL 41 HB -0.07 0.07 0.05 -0.04 2.12 2.13 1c2nA9 VAL 41 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.84 1c2nA9 VAL 41 HG23 -0.07 -0.02 0.00 -0.04 0.95 0.82 1c2nA9 GLY 42 H 0.07 0.72 0.32 -0.55 8.43 8.99 1c2nA9 GLY 42 HA2 0.02 -0.07 0.24 -0.51 4.01 3.68 1c2nA9 GLY 42 HA3 0.01 0.10 0.52 -0.51 4.01 4.13 1c2nA9 ARG 43 H 0.07 0.57 -0.34 -0.55 8.46 8.21 1c2nA9 ARG 43 HA 0.03 0.05 0.49 -0.75 4.34 4.15 1c2nA9 ARG 43 HB2 0.09 0.22 0.01 -0.04 1.90 2.19 1c2nA9 ARG 43 HB3 0.16 -0.07 0.05 -0.04 1.80 1.90 1c2nA9 ARG 43 HG2 0.06 0.05 -0.03 -0.04 1.67 1.71 1c2nA9 ARG 43 HG3 0.03 -0.02 -0.01 -0.04 1.67 1.64 1c2nA9 ARG 43 HD2 0.17 0.08 -0.12 -0.04 3.22 3.30 1c2nA9 ARG 43 HD3 0.25 -0.12 -0.14 -0.04 3.22 3.17 1c2nA9 THR 44 H -0.01 0.13 0.12 -0.55 8.28 7.97 1c2nA9 THR 44 HA -0.16 0.11 0.37 -0.75 4.39 3.95 1c2nA9 THR 44 HB -0.03 -0.04 -0.00 -0.04 4.32 4.21 1c2nA9 THR 44 HG23 -0.06 0.02 -0.14 -0.04 1.22 1.00 1c2nA9 ALA 45 H -0.45 0.70 0.33 -0.55 8.40 8.44 1c2nA9 ALA 45 HA 0.23 -0.03 0.44 -0.75 4.34 4.24 1c2nA9 ALA 45 HB3 -0.49 -0.01 0.11 -0.04 1.41 0.97 1c2nA9 GLY 46 H -0.02 0.07 0.15 -0.55 8.43 8.07 1c2nA9 GLY 46 HA2 -1.67 -0.05 0.26 -0.51 4.01 2.05 1c2nA9 GLY 46 HA3 -0.42 0.04 0.16 -0.51 4.01 3.29 1c2nA9 THR 47 H -0.09 0.09 -0.18 -0.55 8.28 7.55 1c2nA9 THR 47 HA 0.04 0.16 0.75 -0.75 4.39 4.58 1c2nA9 THR 47 HB 0.01 -0.05 0.03 -0.04 4.32 4.27 1c2nA9 THR 47 HG23 -0.04 0.06 -0.31 -0.04 1.22 0.89 1c2nA9 TYR 48 H 0.37 -0.10 0.03 -0.55 8.29 8.04 1c2nA9 TYR 48 HA 0.14 0.13 0.49 -0.75 4.56 4.56 1c2nA9 TYR 48 HB2 0.17 -0.10 0.08 -0.04 3.06 3.17 1c2nA9 TYR 48 HB3 0.26 -0.06 0.05 -0.04 2.98 3.20 1c2nA9 TYR 48 HD2 0.10 0.06 -0.17 -0.04 7.15 7.09 1c2nA9 TYR 48 HE2 0.07 0.02 -0.23 -0.04 6.85 6.67 1c2nA9 PRO 49 HA 0.12 0.06 0.35 -0.51 4.44 4.46 1c2nA9 PRO 49 HB2 0.03 -0.00 0.01 -0.04 2.28 2.28 1c2nA9 PRO 49 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1c2nA9 PRO 49 HG2 -0.10 0.01 -0.00 -0.04 2.03 1.89 1c2nA9 PRO 49 HG3 -0.17 0.04 0.05 -0.04 2.03 1.92 1c2nA9 PRO 49 HD2 -1.19 0.06 0.20 -0.04 3.68 2.71 1c2nA9 PRO 49 HD3 -0.26 0.22 0.22 -0.04 3.65 3.79 1c2nA9 GLU 50 H 0.08 0.10 0.10 -0.55 8.60 8.34 1c2nA9 GLU 50 HA 0.05 -0.01 0.26 -0.75 4.29 3.83 1c2nA9 GLU 50 HB2 0.15 0.14 0.03 -0.04 2.09 2.37 1c2nA9 GLU 50 HB3 0.08 0.01 0.12 -0.04 1.99 2.16 1c2nA9 GLU 50 HG2 0.05 -0.00 -0.00 -0.04 2.34 2.34 1c2nA9 GLU 50 HG3 0.08 -0.07 -0.23 -0.04 2.34 2.08 1c2nA9 PHE 51 H 0.05 0.11 -0.16 -0.55 8.34 7.78 1c2nA9 PHE 51 HA -0.14 0.08 0.36 -0.75 4.62 4.17 1c2nA9 PHE 51 HB2 -0.15 0.14 -0.41 -0.04 3.15 2.69 1c2nA9 PHE 51 HB3 -0.82 -0.03 -0.15 -0.04 3.06 2.03 1c2nA9 PHE 51 HD2 -0.66 0.04 -0.36 -0.04 7.28 6.25 1c2nA9 PHE 51 HE2 -0.10 0.03 -0.35 -0.04 7.38 6.92 1c2nA9 PHE 51 HZ -0.08 0.15 0.04 -0.04 7.32 7.39 1c2nA9 LYS 52 H -0.91 0.22 -0.03 -0.55 8.42 7.14 1c2nA9 LYS 52 HA -0.11 0.09 0.66 -0.75 4.32 4.21 1c2nA9 LYS 52 HB2 -0.24 -0.03 0.09 -0.04 1.87 1.65 1c2nA9 LYS 52 HB3 -0.29 0.02 0.20 -0.04 1.79 1.68 1c2nA9 LYS 52 HG2 -0.05 -0.01 0.04 -0.04 1.46 1.39 1c2nA9 LYS 52 HG3 -0.08 -0.02 0.03 -0.04 1.46 1.35 1c2nA9 LYS 52 HD2 0.01 0.18 -0.06 -0.04 1.69 1.78 1c2nA9 LYS 52 HD3 -0.00 -0.06 0.00 -0.04 1.68 1.58 1c2nA9 LYS 52 HE2 -0.07 -0.03 -0.01 -0.04 2.99 2.84 1c2nA9 LYS 52 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1c2nA9 TYR 53 H 0.22 0.31 0.06 -0.55 8.29 8.33 1c2nA9 TYR 53 HA 0.36 0.07 0.54 -0.75 4.56 4.77 1c2nA9 TYR 53 HB2 0.16 0.09 -0.02 -0.04 3.06 3.25 1c2nA9 TYR 53 HB3 0.21 -0.23 0.17 -0.04 2.98 3.10 1c2nA9 TYR 53 HD2 0.21 -0.02 0.02 -0.04 7.15 7.32 1c2nA9 TYR 53 HE2 0.17 0.08 -0.14 -0.04 6.85 6.92 1c2nA9 LYS 54 H 0.34 0.05 0.18 -0.55 8.42 8.44 1c2nA9 LYS 54 HA 0.13 0.27 0.76 -0.75 4.32 4.72 1c2nA9 LYS 54 HB2 0.16 -0.14 0.04 -0.04 1.87 1.89 1c2nA9 LYS 54 HB3 0.11 0.05 0.06 -0.04 1.79 1.98 1c2nA9 LYS 54 HG2 0.24 -0.07 -0.00 -0.04 1.46 1.58 1c2nA9 LYS 54 HG3 0.15 -0.02 -0.05 -0.04 1.46 1.50 1c2nA9 LYS 54 HD2 0.09 0.01 -0.06 -0.04 1.69 1.69 1c2nA9 LYS 54 HD3 0.11 0.20 -0.40 -0.04 1.68 1.55 1c2nA9 LYS 54 HE2 0.12 -0.06 -0.01 -0.04 2.99 3.00 1c2nA9 LYS 54 HE3 0.06 0.07 -0.03 -0.04 2.99 3.05 1c2nA9 ASP 55 H 0.08 0.24 0.15 -0.55 8.40 8.33 1c2nA9 ASP 55 HA 0.06 0.11 0.25 -0.75 4.63 4.30 1c2nA9 ASP 55 HB2 0.05 0.06 0.13 -0.04 2.71 2.91 1c2nA9 ASP 55 HB3 0.05 0.01 0.11 -0.04 2.70 2.83 1c2nA9 SER 56 H 0.09 0.03 -0.37 -0.55 8.46 7.66 1c2nA9 SER 56 HA 0.04 0.12 0.35 -0.75 4.49 4.24 1c2nA9 SER 56 HB2 0.08 0.06 0.06 -0.04 3.95 4.10 1c2nA9 SER 56 HB3 0.07 0.20 0.22 -0.04 3.93 4.38 1c2nA9 ILE 57 H 0.12 0.09 0.04 -0.55 8.25 7.95 1c2nA9 ILE 57 HA 0.08 0.08 0.41 -0.75 4.18 3.99 1c2nA9 ILE 57 HB 0.18 0.01 0.20 -0.04 1.89 2.23 1c2nA9 ILE 57 HG12 0.13 -0.02 -0.00 -0.04 1.49 1.55 1c2nA9 ILE 57 HG13 0.16 0.03 0.08 -0.04 1.21 1.44 1c2nA9 ILE 57 HG23 0.20 0.04 0.08 -0.04 0.93 1.20 1c2nA9 ILE 57 HD13 0.30 -0.00 0.06 -0.04 0.88 1.20 1c2nA9 VAL 58 H 0.07 0.45 -0.26 -0.55 8.24 7.95 1c2nA9 VAL 58 HA -0.04 0.13 0.34 -0.75 4.13 3.80 1c2nA9 VAL 58 HB 0.06 -0.02 -0.02 -0.04 2.12 2.10 1c2nA9 VAL 58 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 1c2nA9 VAL 58 HG23 0.08 0.02 -0.09 -0.04 0.95 0.92 1c2nA9 ALA 59 H 0.03 0.61 -0.09 -0.55 8.40 8.40 1c2nA9 ALA 59 HA 0.01 0.00 0.40 -0.75 4.34 4.00 1c2nA9 ALA 59 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 1c2nA9 LEU 60 H 0.01 0.63 -0.12 -0.55 8.37 8.34 1c2nA9 LEU 60 HA -0.04 0.05 0.34 -0.75 4.35 3.94 1c2nA9 LEU 60 HB2 -0.03 0.03 0.08 -0.04 1.64 1.67 1c2nA9 LEU 60 HB3 0.03 0.04 0.13 -0.04 1.64 1.80 1c2nA9 LEU 60 HG -0.30 -0.01 -0.09 -0.04 1.64 1.21 1c2nA9 LEU 60 HD13 -0.27 0.01 -0.01 -0.04 0.93 0.62 1c2nA9 LEU 60 HD23 -0.33 -0.03 -0.04 -0.04 0.89 0.45 1c2nA9 GLY 61 H 0.02 0.61 -0.21 -0.55 8.43 8.30 1c2nA9 GLY 61 HA2 -0.03 -0.11 0.41 -0.51 4.01 3.76 1c2nA9 GLY 61 HA3 -0.04 0.34 0.31 -0.51 4.01 4.11 1c2nA9 ALA 62 H -0.01 0.73 -0.03 -0.55 8.40 8.55 1c2nA9 ALA 62 HA -0.01 -0.02 0.31 -0.75 4.34 3.86 1c2nA9 ALA 62 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 1c2nA9 SER 63 H -0.00 0.51 -0.42 -0.55 8.46 8.01 1c2nA9 SER 63 HA -0.01 -0.00 0.37 -0.75 4.49 4.09 1c2nA9 SER 63 HB2 -0.02 0.11 0.09 -0.04 3.95 4.10 1c2nA9 SER 63 HB3 -0.02 -0.08 0.15 -0.04 3.93 3.93 1c2nA9 GLY 64 H 0.00 0.53 -0.54 -0.55 8.43 7.88 1c2nA9 GLY 64 HA2 -0.01 -0.01 0.24 -0.51 4.01 3.72 1c2nA9 GLY 64 HA3 -0.00 0.03 0.53 -0.51 4.01 4.06 1c2nA9 PHE 65 H 0.05 0.44 0.04 -0.55 8.34 8.31 1c2nA9 PHE 65 HA -0.15 0.10 0.40 -0.75 4.62 4.21 1c2nA9 PHE 65 HB2 -0.18 0.13 -0.09 -0.04 3.15 2.97 1c2nA9 PHE 65 HB3 -0.25 -0.06 -0.18 -0.04 3.06 2.52 1c2nA9 PHE 65 HD2 -0.35 0.03 -0.09 -0.04 7.28 6.84 1c2nA9 PHE 65 HE2 -0.89 -0.06 -0.07 -0.04 7.38 6.32 1c2nA9 PHE 65 HZ -1.23 -0.07 -0.12 -0.04 7.32 5.86 1c2nA9 ALA 66 H -0.10 0.49 0.24 -0.55 8.40 8.48 1c2nA9 ALA 66 HA -0.23 0.11 0.31 -0.75 4.34 3.78 1c2nA9 ALA 66 HB3 -0.06 0.03 -0.02 -0.04 1.41 1.31 1c2nA9 TRP 67 H -0.16 0.81 0.10 -0.55 7.97 8.17 1c2nA9 TRP 67 HA -0.44 -0.05 0.37 -0.75 4.62 3.74 1c2nA9 TRP 67 HB2 -0.19 0.33 0.17 -0.04 3.23 3.50 1c2nA9 TRP 67 HB3 -0.15 -0.12 -0.13 -0.04 3.23 2.79 1c2nA9 TRP 67 HD1 -0.20 0.20 -0.12 -0.04 7.22 7.06 1c2nA9 TRP 67 HE1 -0.15 -0.15 0.05 -0.04 10.20 9.91 1c2nA9 TRP 67 HE3 -0.06 -0.07 -0.16 -0.04 7.59 7.26 1c2nA9 TRP 67 HZ2 -0.40 -0.05 -0.01 -0.04 7.44 6.94 1c2nA9 TRP 67 HZ3 -0.27 0.08 -0.38 -0.04 7.13 6.52 1c2nA9 TRP 67 HH2 -1.44 -0.02 -0.06 -0.04 7.19 5.63 1c2nA9 THR 68 H 0.17 0.15 0.26 -0.55 8.28 8.30 1c2nA9 THR 68 HA 0.09 0.21 0.67 -0.75 4.39 4.59 1c2nA9 THR 68 HB 0.09 -0.04 0.14 -0.04 4.32 4.47 1c2nA9 THR 68 HG23 0.07 0.11 0.04 -0.04 1.22 1.39 1c2nA9 GLU 69 H 0.07 0.27 0.16 -0.55 8.60 8.56 1c2nA9 GLU 69 HA 0.06 0.09 0.35 -0.75 4.29 4.04 1c2nA9 GLU 69 HB2 0.05 0.02 0.10 -0.04 2.09 2.22 1c2nA9 GLU 69 HB3 0.04 0.03 0.04 -0.04 1.99 2.06 1c2nA9 GLU 69 HG2 0.02 0.00 0.05 -0.04 2.34 2.37 1c2nA9 GLU 69 HG3 0.03 0.03 0.10 -0.04 2.34 2.46 1c2nA9 GLU 70 H 0.11 0.09 -0.19 -0.55 8.60 8.06 1c2nA9 GLU 70 HA 0.11 0.09 0.34 -0.75 4.29 4.08 1c2nA9 GLU 70 HB2 0.13 -0.02 0.05 -0.04 2.09 2.21 1c2nA9 GLU 70 HB3 0.12 0.09 -0.02 -0.04 1.99 2.13 1c2nA9 GLU 70 HG2 0.07 0.04 0.01 -0.04 2.34 2.42 1c2nA9 GLU 70 HG3 0.07 -0.07 0.06 -0.04 2.34 2.36 1c2nA9 ASP 71 H 0.25 0.04 -0.25 -0.55 8.40 7.89 1c2nA9 ASP 71 HA 0.52 0.09 0.37 -0.75 4.63 4.85 1c2nA9 ASP 71 HB2 0.47 -0.07 0.17 -0.04 2.71 3.24 1c2nA9 ASP 71 HB3 0.73 0.06 -0.02 -0.04 2.70 3.42 1c2nA9 ILE 72 H 0.33 0.64 -0.19 -0.55 8.25 8.49 1c2nA9 ILE 72 HA -0.06 0.01 0.33 -0.75 4.18 3.70 1c2nA9 ILE 72 HB 0.03 0.07 0.11 -0.04 1.89 2.06 1c2nA9 ILE 72 HG12 -0.67 -0.02 -0.08 -0.04 1.49 0.68 1c2nA9 ILE 72 HG13 0.20 0.04 -0.12 -0.04 1.21 1.29 1c2nA9 ILE 72 HG23 -0.16 -0.01 -0.15 -0.04 0.93 0.58 1c2nA9 ILE 72 HD13 -0.08 -0.01 -0.24 -0.04 0.88 0.51 1c2nA9 ALA 73 H 0.12 0.66 -0.18 -0.55 8.40 8.45 1c2nA9 ALA 73 HA 0.05 -0.15 0.12 -0.75 4.34 3.60 1c2nA9 ALA 73 HB3 0.08 0.01 -0.07 -0.04 1.41 1.38 1c2nA9 THR 74 H 0.20 0.56 -0.28 -0.55 8.28 8.21 1c2nA9 THR 74 HA 0.14 0.03 0.51 -0.75 4.39 4.31 1c2nA9 THR 74 HB 0.47 0.04 0.14 -0.04 4.32 4.93 1c2nA9 THR 74 HG23 0.26 -0.01 -0.09 -0.04 1.22 1.34 1c2nA9 TYR 75 H 0.24 0.75 0.03 -0.55 8.29 8.76 1c2nA9 TYR 75 HA -0.10 -0.02 0.20 -0.75 4.56 3.89 1c2nA9 TYR 75 HB2 -0.80 -0.02 0.05 -0.04 3.06 2.25 1c2nA9 TYR 75 HB3 -0.08 0.12 0.15 -0.04 2.98 3.12 1c2nA9 TYR 75 HD2 -0.25 0.02 -0.05 -0.04 7.15 6.82 1c2nA9 TYR 75 HE2 0.04 -0.09 0.01 -0.04 6.85 6.76 1c2nA9 VAL 76 H -0.01 0.47 -0.21 -0.55 8.24 7.94 1c2nA9 VAL 76 HA -0.32 0.03 0.40 -0.75 4.13 3.48 1c2nA9 VAL 76 HB -0.05 -0.02 0.12 -0.04 2.12 2.12 1c2nA9 VAL 76 HG13 -0.04 -0.01 0.03 -0.04 0.97 0.91 1c2nA9 VAL 76 HG23 -0.01 0.01 0.10 -0.04 0.95 1.01 1c2nA9 LYS 77 H -0.03 0.50 -0.35 -0.55 8.42 7.99 1c2nA9 LYS 77 HA -0.08 -0.08 0.44 -0.75 4.32 3.85 1c2nA9 LYS 77 HB2 0.03 0.08 0.05 -0.04 1.87 2.00 1c2nA9 LYS 77 HB3 -0.01 -0.10 0.13 -0.04 1.79 1.76 1c2nA9 LYS 77 HG2 -0.02 0.06 0.10 -0.04 1.46 1.56 1c2nA9 LYS 77 HG3 0.03 0.27 0.20 -0.04 1.46 1.92 1c2nA9 LYS 77 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1c2nA9 LYS 77 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 1c2nA9 LYS 77 HE2 0.04 0.10 -0.09 -0.04 2.99 3.00 1c2nA9 LYS 77 HE3 0.03 -0.05 -0.08 -0.04 2.99 2.85 1c2nA9 ASP 78 H -0.06 0.49 -0.28 -0.55 8.40 8.00 1c2nA9 ASP 78 HA 0.01 0.13 0.68 -0.75 4.63 4.71 1c2nA9 ASP 78 HB2 0.22 0.01 -0.05 -0.04 2.71 2.85 1c2nA9 ASP 78 HB3 0.15 -0.18 0.08 -0.04 2.70 2.71 1c2nA9 PRO 79 HA -0.11 -0.03 0.45 -0.51 4.44 4.24 1c2nA9 PRO 79 HB2 -0.02 0.05 0.09 -0.04 2.28 2.36 1c2nA9 PRO 79 HB3 -0.34 0.03 0.19 -0.04 2.02 1.86 1c2nA9 PRO 79 HG2 -0.07 -0.06 0.05 -0.04 2.03 1.91 1c2nA9 PRO 79 HG3 -0.16 0.27 0.06 -0.04 2.03 2.17 1c2nA9 PRO 79 HD2 -0.10 0.11 -0.13 -0.04 3.68 3.52 1c2nA9 PRO 79 HD3 -0.24 0.24 0.01 -0.04 3.65 3.62 1c2nA9 GLY 80 H 0.31 0.10 0.11 -0.55 8.43 8.40 1c2nA9 GLY 80 HA2 0.17 0.06 0.38 -0.51 4.01 4.10 1c2nA9 GLY 80 HA3 0.11 0.15 0.46 -0.51 4.01 4.22 1c2nA9 ALA 81 H 0.10 0.72 -0.10 -0.55 8.40 8.57 1c2nA9 ALA 81 HA 0.06 0.01 0.31 -0.75 4.34 3.97 1c2nA9 ALA 81 HB3 0.06 0.03 0.05 -0.04 1.41 1.51 1c2nA9 PHE 82 H 0.30 0.68 -0.21 -0.55 8.34 8.56 1c2nA9 PHE 82 HA 0.04 0.03 0.30 -0.75 4.62 4.24 1c2nA9 PHE 82 HB2 0.22 0.16 0.05 -0.04 3.15 3.54 1c2nA9 PHE 82 HB3 0.33 -0.13 0.03 -0.04 3.06 3.24 1c2nA9 PHE 82 HD2 0.05 0.01 -0.23 -0.04 7.28 7.06 1c2nA9 PHE 82 HE2 -0.47 -0.01 -0.05 -0.04 7.38 6.82 1c2nA9 PHE 82 HZ 0.04 -0.05 -0.05 -0.04 7.32 7.22 1c2nA9 LEU 83 H 0.32 0.16 -0.25 -0.55 8.37 8.06 1c2nA9 LEU 83 HA 0.03 0.01 0.46 -0.75 4.35 4.09 1c2nA9 LEU 83 HB2 0.15 0.34 0.11 -0.04 1.64 2.19 1c2nA9 LEU 83 HB3 0.07 -0.07 -0.04 -0.04 1.64 1.56 1c2nA9 LEU 83 HG 0.20 -0.02 -0.02 -0.04 1.64 1.76 1c2nA9 LEU 83 HD13 0.34 -0.02 -0.03 -0.04 0.93 1.18 1c2nA9 LEU 83 HD23 0.11 0.04 -0.12 -0.04 0.89 0.89 1c2nA9 LYS 84 H 0.07 0.69 -0.04 -0.55 8.42 8.59 1c2nA9 LYS 84 HA -0.00 -0.09 0.41 -0.75 4.32 3.89 1c2nA9 LYS 84 HB2 0.02 0.08 0.13 -0.04 1.87 2.06 1c2nA9 LYS 84 HB3 0.01 -0.06 -0.03 -0.04 1.79 1.67 1c2nA9 LYS 84 HG2 0.03 0.03 -0.00 -0.04 1.46 1.47 1c2nA9 LYS 84 HG3 0.05 0.29 0.05 -0.04 1.46 1.81 1c2nA9 LYS 84 HD2 0.04 -0.07 -0.22 -0.04 1.69 1.40 1c2nA9 LYS 84 HD3 0.02 -0.05 -0.07 -0.04 1.68 1.55 1c2nA9 LYS 84 HE2 0.04 -0.05 -0.06 -0.04 2.99 2.87 1c2nA9 LYS 84 HE3 0.03 0.08 -0.06 -0.04 2.99 3.00 1c2nA9 GLU 85 H -0.04 0.70 -0.09 -0.55 8.60 8.63 1c2nA9 GLU 85 HA -0.06 -0.02 0.30 -0.75 4.29 3.75 1c2nA9 GLU 85 HB2 -0.07 -0.03 0.09 -0.04 2.09 2.05 1c2nA9 GLU 85 HB3 -0.18 0.14 0.16 -0.04 1.99 2.07 1c2nA9 GLU 85 HG2 -0.10 -0.01 0.00 -0.04 2.34 2.19 1c2nA9 GLU 85 HG3 -0.10 -0.06 -0.02 -0.04 2.34 2.12 1c2nA9 LYS 86 H -0.21 0.36 -0.23 -0.55 8.42 7.79 1c2nA9 LYS 86 HA -0.18 0.06 0.49 -0.75 4.32 3.94 1c2nA9 LYS 86 HB2 -0.31 0.01 0.15 -0.04 1.87 1.68 1c2nA9 LYS 86 HB3 -0.28 -0.01 -0.02 -0.04 1.79 1.44 1c2nA9 LYS 86 HG2 -0.36 -0.02 -0.03 -0.04 1.46 1.02 1c2nA9 LYS 86 HG3 -0.55 0.12 0.05 -0.04 1.46 1.05 1c2nA9 LYS 86 HD2 -0.92 -0.03 -0.05 -0.04 1.69 0.64 1c2nA9 LYS 86 HD3 -0.59 0.01 -0.04 -0.04 1.68 1.02 1c2nA9 LYS 86 HE2 -0.63 -0.07 -0.05 -0.04 2.99 2.20 1c2nA9 LYS 86 HE3 -0.42 0.01 -0.03 -0.04 2.99 2.50 1c2nA9 LEU 87 H -0.11 0.69 0.15 -0.55 8.37 8.55 1c2nA9 LEU 87 HA -0.07 0.09 0.51 -0.75 4.35 4.13 1c2nA9 LEU 87 HB2 -0.06 -0.05 0.07 -0.04 1.64 1.56 1c2nA9 LEU 87 HB3 -0.03 -0.01 -0.01 -0.04 1.64 1.55 1c2nA9 LEU 87 HG -0.02 -0.03 -0.16 -0.04 1.64 1.39 1c2nA9 LEU 87 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 1c2nA9 LEU 87 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.76 1c2nA9 ASP 88 H -0.05 0.52 -0.22 -0.55 8.40 8.10 1c2nA9 ASP 88 HA -0.03 0.07 0.28 -0.75 4.63 4.20 1c2nA9 ASP 88 HB2 -0.04 0.12 -0.10 -0.04 2.71 2.65 1c2nA9 ASP 88 HB3 -0.03 0.09 -0.08 -0.04 2.70 2.64 1c2nA9 ASP 89 H -0.01 0.22 -0.06 -0.55 8.40 8.00 1c2nA9 ASP 89 HA -0.00 0.14 0.66 -0.75 4.63 4.67 1c2nA9 ASP 89 HB2 -0.00 0.29 -0.27 -0.04 2.71 2.68 1c2nA9 ASP 89 HB3 0.00 -0.06 -0.14 -0.04 2.70 2.46 1c2nA9 LYS 90 H 0.01 0.22 0.10 -0.55 8.42 8.19 1c2nA9 LYS 90 HA 0.02 0.12 0.38 -0.75 4.32 4.09 1c2nA9 LYS 90 HB2 0.01 0.05 0.10 -0.04 1.87 1.99 1c2nA9 LYS 90 HB3 0.01 -0.02 0.09 -0.04 1.79 1.84 1c2nA9 LYS 90 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 1c2nA9 LYS 90 HG3 0.02 -0.00 -0.15 -0.04 1.46 1.29 1c2nA9 LYS 90 HD2 0.02 0.00 0.08 -0.04 1.69 1.75 1c2nA9 LYS 90 HD3 0.01 0.01 0.01 -0.04 1.68 1.68 1c2nA9 LYS 90 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1c2nA9 LYS 90 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 1c2nA9 LYS 91 H 0.02 0.05 -0.33 -0.55 8.42 7.61 1c2nA9 LYS 91 HA 0.03 0.13 0.33 -0.75 4.32 4.06 1c2nA9 LYS 91 HB2 0.02 0.04 -0.02 -0.04 1.87 1.87 1c2nA9 LYS 91 HB3 0.03 -0.02 0.11 -0.04 1.79 1.87 1c2nA9 LYS 91 HG2 0.02 0.04 -0.04 -0.04 1.46 1.44 1c2nA9 LYS 91 HG3 0.02 -0.06 -0.00 -0.04 1.46 1.38 1c2nA9 LYS 91 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 1c2nA9 LYS 91 HD3 0.02 0.03 -0.01 -0.04 1.68 1.67 1c2nA9 LYS 91 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1c2nA9 LYS 91 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 1c2nA9 ALA 92 H 0.03 0.45 -0.89 -0.55 8.40 7.44 1c2nA9 ALA 92 HA 0.05 -0.01 0.36 -0.75 4.34 3.98 1c2nA9 ALA 92 HB3 0.02 -0.01 -0.07 -0.04 1.41 1.31 1c2nA9 LYS 93 H 0.07 0.53 0.05 -0.55 8.42 8.52 1c2nA9 LYS 93 HA 0.10 0.14 0.71 -0.75 4.32 4.50 1c2nA9 LYS 93 HB2 0.08 -0.02 0.00 -0.04 1.87 1.89 1c2nA9 LYS 93 HB3 0.08 -0.01 0.10 -0.04 1.79 1.92 1c2nA9 LYS 93 HG2 0.06 0.04 -0.08 -0.04 1.46 1.44 1c2nA9 LYS 93 HG3 0.05 0.01 -0.24 -0.04 1.46 1.24 1c2nA9 LYS 93 HD2 0.05 -0.04 -0.03 -0.04 1.69 1.63 1c2nA9 LYS 93 HD3 0.05 0.00 -0.02 -0.04 1.68 1.67 1c2nA9 LYS 93 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 1c2nA9 LYS 93 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 1c2nA9 THR 94 H 0.12 0.41 0.18 -0.55 8.28 8.44 1c2nA9 THR 94 HA 0.19 0.05 0.64 -0.75 4.39 4.50 1c2nA9 THR 94 HB 0.29 0.09 0.01 -0.04 4.32 4.67 1c2nA9 THR 94 HG23 0.21 0.03 -0.02 -0.04 1.22 1.39 1c2nA9 GLY 95 H 0.20 0.13 0.16 -0.55 8.43 8.36 1c2nA9 GLY 95 HA2 0.11 0.14 0.58 -0.51 4.01 4.33 1c2nA9 GLY 95 HA3 0.15 0.11 0.34 -0.51 4.01 4.10 1c2nA9 MET 96 H 0.18 -0.09 -0.28 -0.55 8.47 7.74 1c2nA9 MET 96 HA 0.09 0.14 0.32 -0.75 4.52 4.32 1c2nA9 MET 96 HB2 0.23 -0.06 0.09 -0.04 2.15 2.37 1c2nA9 MET 96 HB3 0.16 -0.07 0.18 -0.04 2.03 2.26 1c2nA9 MET 96 HG2 0.06 0.25 0.11 -0.04 2.63 3.01 1c2nA9 MET 96 HG3 0.15 0.04 -0.07 -0.04 2.56 2.64 1c2nA9 MET 96 HE3 -0.24 0.00 -0.02 -0.04 2.10 1.80 1c2nA9 ALA 97 H 0.08 0.62 0.28 -0.55 8.40 8.83 1c2nA9 ALA 97 HA 0.06 0.05 0.38 -0.75 4.34 4.07 1c2nA9 ALA 97 HB3 0.05 0.00 0.16 -0.04 1.41 1.59 1c2nA9 PHE 98 H 0.09 0.73 -0.11 -0.55 8.34 8.50 1c2nA9 PHE 98 HA -0.04 0.04 0.47 -0.75 4.62 4.35 1c2nA9 PHE 98 HB2 -0.04 0.15 -0.06 -0.04 3.15 3.16 1c2nA9 PHE 98 HB3 -0.04 -0.10 -0.21 -0.04 3.06 2.67 1c2nA9 PHE 98 HD2 -0.06 -0.01 -0.14 -0.04 7.28 7.03 1c2nA9 PHE 98 HE2 -0.08 -0.05 -0.11 -0.04 7.38 7.10 1c2nA9 PHE 98 HZ -0.08 -0.08 -0.12 -0.04 7.32 6.99 1c2nA9 LYS 99 H -0.96 0.28 0.23 -0.55 8.42 7.41 1c2nA9 LYS 99 HA -0.39 0.25 0.82 -0.75 4.32 4.26 1c2nA9 LYS 99 HB2 -0.25 -0.06 -0.07 -0.04 1.87 1.45 1c2nA9 LYS 99 HB3 -0.21 0.13 0.09 -0.04 1.79 1.76 1c2nA9 LYS 99 HG2 -0.15 0.00 -0.34 -0.04 1.46 0.93 1c2nA9 LYS 99 HG3 -0.20 -0.05 -0.04 -0.04 1.46 1.13 1c2nA9 LYS 99 HD2 -0.10 0.01 -0.03 -0.04 1.69 1.52 1c2nA9 LYS 99 HD3 -0.09 0.05 -0.05 -0.04 1.68 1.55 1c2nA9 LYS 99 HE2 -0.05 -0.00 -0.05 -0.04 2.99 2.84 1c2nA9 LYS 99 HE3 -0.07 -0.03 -0.03 -0.04 2.99 2.82 1c2nA9 LEU 100 H -0.25 0.81 0.20 -0.55 8.37 8.59 1c2nA9 LEU 100 HA -0.23 0.06 0.70 -0.75 4.35 4.12 1c2nA9 LEU 100 HB2 -0.15 0.10 -0.19 -0.04 1.64 1.36 1c2nA9 LEU 100 HB3 -0.02 -0.01 0.08 -0.04 1.64 1.64 1c2nA9 LEU 100 HG -0.03 -0.13 -0.22 -0.04 1.64 1.23 1c2nA9 LEU 100 HD13 -0.02 0.00 0.00 -0.04 0.93 0.87 1c2nA9 LEU 100 HD23 0.06 -0.03 -0.11 -0.04 0.89 0.78 1c2nA9 ALA 101 H -0.10 0.18 0.11 -0.55 8.40 8.04 1c2nA9 ALA 101 HA -0.04 0.13 0.46 -0.75 4.34 4.14 1c2nA9 ALA 101 HB3 -0.04 0.02 0.19 -0.04 1.41 1.54 1c2nA9 LYS 102 H -0.03 0.64 -0.59 -0.55 8.42 7.88 1c2nA9 LYS 102 HA -0.00 0.09 0.51 -0.75 4.32 4.16 1c2nA9 LYS 102 HB2 -0.01 0.01 -0.14 -0.04 1.87 1.68 1c2nA9 LYS 102 HB3 -0.01 -0.12 0.10 -0.04 1.79 1.73 1c2nA9 LYS 102 HG2 -0.02 0.05 -0.44 -0.04 1.46 1.01 1c2nA9 LYS 102 HG3 -0.01 0.00 -0.06 -0.04 1.46 1.35 1c2nA9 LYS 102 HD2 -0.00 0.16 0.24 -0.04 1.69 2.05 1c2nA9 LYS 102 HD3 -0.01 0.02 0.04 -0.04 1.68 1.70 1c2nA9 LYS 102 HE2 0.00 -0.18 0.11 -0.04 2.99 2.88 1c2nA9 LYS 102 HE3 0.00 0.03 0.06 -0.04 2.99 3.03 1c2nA9 GLY 103 H 0.00 0.19 0.08 -0.55 8.43 8.16 1c2nA9 GLY 103 HA2 0.00 0.01 0.37 -0.51 4.01 3.89 1c2nA9 GLY 103 HA3 0.00 0.21 0.33 -0.51 4.01 4.04 1c2nA9 GLY 104 H 0.01 0.85 -0.05 -0.55 8.43 8.69 1c2nA9 GLY 104 HA2 0.01 0.07 0.31 -0.51 4.01 3.89 1c2nA9 GLY 104 HA3 0.02 0.29 0.30 -0.51 4.01 4.11 1c2nA9 GLU 105 H 0.03 0.14 -0.25 -0.55 8.60 7.97 1c2nA9 GLU 105 HA 0.04 0.10 0.50 -0.75 4.29 4.18 1c2nA9 GLU 105 HB2 0.03 0.11 -0.02 -0.04 2.09 2.17 1c2nA9 GLU 105 HB3 0.04 0.07 0.05 -0.04 1.99 2.10 1c2nA9 GLU 105 HG2 0.02 -0.16 0.00 -0.04 2.34 2.17 1c2nA9 GLU 105 HG3 0.02 0.10 -0.01 -0.04 2.34 2.41 1c2nA9 ASP 106 H 0.03 0.31 -0.10 -0.55 8.40 8.09 1c2nA9 ASP 106 HA 0.04 -0.09 0.12 -0.75 4.63 3.95 1c2nA9 ASP 106 HB2 0.02 0.11 0.09 -0.04 2.71 2.89 1c2nA9 ASP 106 HB3 0.02 0.08 -0.00 -0.04 2.70 2.75 1c2nA9 VAL 107 H 0.05 0.63 -0.19 -0.55 8.24 8.18 1c2nA9 VAL 107 HA 0.18 0.02 0.29 -0.75 4.13 3.87 1c2nA9 VAL 107 HB 0.05 0.08 -0.10 -0.04 2.12 2.10 1c2nA9 VAL 107 HG13 0.22 0.00 -0.14 -0.04 0.97 1.01 1c2nA9 VAL 107 HG23 0.04 0.04 -0.12 -0.04 0.95 0.86 1c2nA9 ALA 108 H 0.05 0.65 -0.21 -0.55 8.40 8.34 1c2nA9 ALA 108 HA -0.00 -0.01 0.39 -0.75 4.34 3.96 1c2nA9 ALA 108 HB3 0.03 0.01 0.18 -0.04 1.41 1.58 1c2nA9 ALA 109 H 0.04 0.59 -0.17 -0.55 8.40 8.32 1c2nA9 ALA 109 HA 0.01 0.02 0.34 -0.75 4.34 3.95 1c2nA9 ALA 109 HB3 0.04 -0.00 0.03 -0.04 1.41 1.43 1c2nA9 TYR 110 H 0.15 0.59 -0.19 -0.55 8.29 8.30 1c2nA9 TYR 110 HA -0.04 -0.01 0.46 -0.75 4.56 4.21 1c2nA9 TYR 110 HB2 -0.00 0.02 0.10 -0.04 3.06 3.14 1c2nA9 TYR 110 HB3 0.00 0.09 0.13 -0.04 2.98 3.16 1c2nA9 TYR 110 HD2 -0.06 0.01 -0.07 -0.04 7.15 6.99 1c2nA9 TYR 110 HE2 -0.56 -0.00 -0.09 -0.04 6.85 6.16 1c2nA9 LEU 111 H 0.01 0.73 -0.06 -0.55 8.37 8.50 1c2nA9 LEU 111 HA -0.44 -0.03 0.29 -0.75 4.35 3.42 1c2nA9 LEU 111 HB2 -0.09 0.11 0.21 -0.04 1.64 1.82 1c2nA9 LEU 111 HB3 -0.19 -0.10 0.12 -0.04 1.64 1.42 1c2nA9 LEU 111 HG 0.07 0.12 0.02 -0.04 1.64 1.81 1c2nA9 LEU 111 HD13 -0.05 -0.03 -0.07 -0.04 0.93 0.75 1c2nA9 LEU 111 HD23 -0.25 0.02 -0.06 -0.04 0.89 0.55 1c2nA9 ALA 112 H -0.09 0.66 -0.07 -0.55 8.40 8.36 1c2nA9 ALA 112 HA -0.11 -0.00 0.39 -0.75 4.34 3.86 1c2nA9 ALA 112 HB3 -0.04 -0.00 0.10 -0.04 1.41 1.42 1c2nA9 SER 113 H -0.11 0.57 -0.11 -0.55 8.46 8.27 1c2nA9 SER 113 HA -0.08 0.07 0.56 -0.75 4.49 4.28 1c2nA9 SER 113 HB2 -0.05 -0.05 0.02 -0.04 3.95 3.83 1c2nA9 SER 113 HB3 -0.03 -0.07 0.09 -0.04 3.93 3.88 1c2nA9 VAL 114 H -0.31 0.59 -0.10 -0.55 8.24 7.86 1c2nA9 VAL 114 HA -0.20 -0.02 0.39 -0.75 4.13 3.55 1c2nA9 VAL 114 HB -0.57 0.08 0.12 -0.04 2.12 1.71 1c2nA9 VAL 114 HG13 -0.31 -0.05 -0.19 -0.04 0.97 0.38 1c2nA9 VAL 114 HG23 -0.88 -0.03 -0.07 -0.04 0.95 -0.07 1c2nA9 VAL 115 H -0.38 0.57 -0.09 -0.55 8.24 7.79 1c2nA9 VAL 115 HA -1.11 -0.07 0.44 -0.75 4.13 2.64 1c2nA9 VAL 115 HB -0.49 -0.14 0.09 -0.04 2.12 1.54 1c2nA9 VAL 115 HG13 -0.18 0.04 0.16 -0.04 0.97 0.95 1c2nA9 VAL 115 HG23 -0.23 0.01 -0.06 -0.04 0.95 0.63 1c2nA9 LYS 116 H -0.06 0.32 0.31 -0.55 8.42 8.45 1c2nA9 LYS 116 HA -0.02 0.18 0.58 -0.75 4.32 4.31 1c2nA9 LYS 116 HB2 0.08 -0.00 0.12 -0.04 1.87 2.03 1c2nA9 LYS 116 HB3 0.03 -0.07 0.08 -0.04 1.79 1.79 1c2nA9 LYS 116 HG2 -0.03 -0.02 -0.09 -0.04 1.46 1.28 1c2nA9 LYS 116 HG3 -0.06 0.16 -0.53 -0.04 1.46 0.99 1c2nA9 LYS 116 HD2 0.00 -0.11 0.01 -0.04 1.69 1.55 1c2nA9 LYS 116 HD3 -0.02 0.02 0.00 -0.04 1.68 1.64 1c2nA9 LYS 116 HE2 -0.03 0.14 0.08 -0.04 2.99 3.14 1c2nA9 LYS 116 HE3 0.03 -0.07 0.06 -0.04 2.99 2.97