============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 20 1.000 8.577 0.718 6.014 -99.200 -91.000 TRP 32 1.040 11.110 7.087 11.998 -99.200 -91.000 TRP6 32 1.020 12.931 7.230 10.450 -99.200 -91.000 HIS 43 0.900 -0.094 -5.726 20.960 -99.200 -91.000 PHE 45 1.000 6.382 -3.035 12.922 -99.200 -91.000 HIS 46 0.900 5.685 -10.377 12.497 -99.200 -91.000 HIS 48 0.900 1.271 -11.179 7.354 -99.200 -91.000 PHE 50 1.000 6.156 -9.312 -3.081 -99.200 -91.000 HIS 63 0.900 5.435 -13.242 9.632 -99.200 -91.000 PHE 64 1.000 5.930 -17.666 0.837 -99.200 -91.000 HIS 71 0.900 7.818 -14.587 13.229 -99.200 -91.000 HIS 80 0.900 9.652 -16.725 8.772 -99.200 -91.000 HIS 110 0.900 15.086 -10.632 -5.501 -99.200 -91.000 HIS 120 0.900 1.195 -10.401 13.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2af2A12 ALA 1 HA 0.04 0.07 0.28 -0.75 4.34 3.98 2af2A12 ALA 1 HB3 0.03 -0.05 0.12 -0.04 1.41 1.47 2af2A12 THR 2 H 0.03 0.29 0.08 -0.55 8.28 8.13 2af2A12 THR 2 HA 0.03 -0.03 0.57 -0.75 4.39 4.20 2af2A12 THR 2 HB 0.01 -0.08 -0.05 -0.04 4.32 4.17 2af2A12 THR 2 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 2af2A12 LYS 3 H 0.03 0.17 0.39 -0.55 8.42 8.45 2af2A12 LYS 3 HA 0.04 0.30 1.00 -0.75 4.32 4.90 2af2A12 LYS 3 HB2 0.07 0.07 0.12 -0.04 1.87 2.09 2af2A12 LYS 3 HB3 0.05 0.03 0.28 -0.04 1.79 2.11 2af2A12 LYS 3 HG2 0.03 -0.09 -0.18 -0.04 1.46 1.19 2af2A12 LYS 3 HG3 0.04 0.02 0.03 -0.04 1.46 1.51 2af2A12 LYS 3 HD2 0.06 0.04 0.00 -0.04 1.69 1.75 2af2A12 LYS 3 HD3 0.08 -0.04 -0.04 -0.04 1.68 1.64 2af2A12 LYS 3 HE2 0.10 0.07 0.02 -0.04 2.99 3.13 2af2A12 LYS 3 HE3 0.10 -0.01 -0.01 -0.04 2.99 3.03 2af2A12 ALA 4 H 0.04 0.67 0.36 -0.55 8.40 8.92 2af2A12 ALA 4 HA 0.04 0.04 0.97 -0.75 4.34 4.63 2af2A12 ALA 4 HB3 0.03 0.03 -0.09 -0.04 1.41 1.34 2af2A12 VAL 5 H 0.08 0.71 0.36 -0.55 8.24 8.84 2af2A12 VAL 5 HA 0.05 0.32 1.04 -0.75 4.13 4.80 2af2A12 VAL 5 HB 0.03 -0.01 -0.01 -0.04 2.12 2.09 2af2A12 VAL 5 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.71 2af2A12 VAL 5 HG23 -0.01 -0.00 -0.23 -0.04 0.95 0.67 2af2A12 ALA 6 H 0.05 0.68 0.27 -0.55 8.40 8.85 2af2A12 ALA 6 HA 0.07 0.14 0.57 -0.75 4.34 4.37 2af2A12 ALA 6 HB3 0.16 0.00 -0.05 -0.04 1.41 1.49 2af2A12 VAL 7 H 0.02 0.22 0.03 -0.55 8.24 7.96 2af2A12 VAL 7 HA 0.00 0.16 1.01 -0.75 4.13 4.55 2af2A12 VAL 7 HB 0.01 0.07 0.06 -0.04 2.12 2.21 2af2A12 VAL 7 HG13 0.01 -0.01 0.00 -0.04 0.97 0.93 2af2A12 VAL 7 HG23 0.01 -0.00 0.10 -0.04 0.95 1.02 2af2A12 LEU 8 H 0.00 0.61 0.15 -0.55 8.37 8.59 2af2A12 LEU 8 HA -0.00 0.32 0.53 -0.75 4.35 4.45 2af2A12 LEU 8 HB2 0.01 -0.08 -0.03 -0.04 1.64 1.49 2af2A12 LEU 8 HB3 -0.01 -0.06 -0.40 -0.04 1.64 1.13 2af2A12 LEU 8 HG 0.01 -0.04 -0.55 -0.04 1.64 1.02 2af2A12 LEU 8 HD13 0.02 0.02 -0.33 -0.04 0.93 0.60 2af2A12 LEU 8 HD23 -0.01 -0.01 -0.33 -0.04 0.89 0.50 2af2A12 LYS 9 H -0.01 0.37 0.25 -0.55 8.42 8.48 2af2A12 LYS 9 HA -0.01 0.05 0.56 -0.75 4.32 4.16 2af2A12 LYS 9 HB2 -0.00 0.08 -0.08 -0.04 1.87 1.83 2af2A12 LYS 9 HB3 -0.00 -0.03 0.00 -0.04 1.79 1.72 2af2A12 LYS 9 HG2 -0.00 -0.05 -0.33 -0.04 1.46 1.04 2af2A12 LYS 9 HG3 -0.01 0.18 -0.02 -0.04 1.46 1.57 2af2A12 LYS 9 HD2 -0.00 -0.07 -0.06 -0.04 1.69 1.52 2af2A12 LYS 9 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 2af2A12 LYS 9 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 2af2A12 LYS 9 HE3 -0.00 -0.08 -0.05 -0.04 2.99 2.82 2af2A12 GLY 10 H -0.01 0.11 0.10 -0.55 8.43 8.09 2af2A12 GLY 10 HA2 -0.01 0.14 0.51 -0.51 4.01 4.14 2af2A12 GLY 10 HA3 -0.01 0.02 0.37 -0.51 4.01 3.87 2af2A12 ASP 11 H -0.02 0.04 0.10 -0.55 8.40 7.97 2af2A12 ASP 11 HA -0.01 0.11 0.34 -0.75 4.63 4.31 2af2A12 ASP 11 HB2 -0.02 0.01 0.15 -0.04 2.71 2.81 2af2A12 ASP 11 HB3 -0.01 0.07 0.12 -0.04 2.70 2.84 2af2A12 GLY 12 H -0.01 0.52 0.19 -0.55 8.43 8.59 2af2A12 GLY 12 HA2 -0.00 0.02 0.33 -0.51 4.01 3.84 2af2A12 GLY 12 HA3 -0.00 0.01 0.30 -0.51 4.01 3.80 2af2A12 PRO 13 HA -0.00 0.06 0.47 -0.51 4.44 4.46 2af2A12 PRO 13 HB2 -0.00 0.03 0.11 -0.04 2.28 2.37 2af2A12 PRO 13 HB3 -0.00 -0.04 0.12 -0.04 2.02 2.06 2af2A12 PRO 13 HG2 -0.00 0.09 0.08 -0.04 2.03 2.16 2af2A12 PRO 13 HG3 -0.00 -0.02 0.08 -0.04 2.03 2.05 2af2A12 PRO 13 HD2 -0.00 0.18 0.14 -0.04 3.68 3.96 2af2A12 PRO 13 HD3 -0.00 0.02 0.18 -0.04 3.65 3.81 2af2A12 VAL 14 H -0.01 0.54 -0.02 -0.55 8.24 8.20 2af2A12 VAL 14 HA -0.02 0.28 0.97 -0.75 4.13 4.61 2af2A12 VAL 14 HB -0.02 -0.13 0.06 -0.04 2.12 1.99 2af2A12 VAL 14 HG13 -0.04 -0.03 -0.20 -0.04 0.97 0.66 2af2A12 VAL 14 HG23 -0.02 0.03 0.02 -0.04 0.95 0.94 2af2A12 GLN 15 H -0.02 0.55 0.35 -0.55 8.47 8.80 2af2A12 GLN 15 HA -0.01 0.17 0.44 -0.75 4.36 4.21 2af2A12 GLN 15 HB2 -0.00 -0.00 0.17 -0.04 2.15 2.27 2af2A12 GLN 15 HB3 -0.00 0.10 0.06 -0.04 2.02 2.13 2af2A12 GLN 15 HG2 -0.00 -0.07 -0.10 -0.04 2.40 2.18 2af2A12 GLN 15 HG3 -0.00 -0.06 -0.08 -0.04 2.39 2.21 2af2A12 GLN 15 HE21 -0.01 0.18 0.17 -0.04 6.97 7.27 2af2A12 GLN 15 HE22 -0.01 0.31 0.01 -0.04 7.69 7.97 2af2A12 GLY 16 H 0.00 0.54 0.35 -0.55 8.43 8.77 2af2A12 GLY 16 HA2 0.00 0.17 0.63 -0.51 4.01 4.30 2af2A12 GLY 16 HA3 0.01 0.02 0.46 -0.51 4.01 3.99 2af2A12 ILE 17 H 0.00 0.46 0.37 -0.55 8.25 8.53 2af2A12 ILE 17 HA -0.01 0.19 0.95 -0.75 4.18 4.55 2af2A12 ILE 17 HB -0.02 0.03 0.11 -0.04 1.89 1.98 2af2A12 ILE 17 HG12 0.02 0.01 0.02 -0.04 1.49 1.50 2af2A12 ILE 17 HG13 0.01 -0.11 0.18 -0.04 1.21 1.25 2af2A12 ILE 17 HG23 0.01 0.02 -0.10 -0.04 0.93 0.81 2af2A12 ILE 17 HD13 0.00 0.00 -0.21 -0.04 0.88 0.63 2af2A12 ILE 18 H -0.08 0.65 0.33 -0.55 8.25 8.60 2af2A12 ILE 18 HA -0.25 0.27 0.89 -0.75 4.18 4.34 2af2A12 ILE 18 HB -0.20 -0.04 0.04 -0.04 1.89 1.65 2af2A12 ILE 18 HG12 0.05 -0.08 -0.55 -0.04 1.49 0.86 2af2A12 ILE 18 HG13 0.20 -0.02 -0.23 -0.04 1.21 1.11 2af2A12 ILE 18 HG23 -0.92 -0.00 -0.19 -0.04 0.93 -0.22 2af2A12 ILE 18 HD13 0.03 0.02 -0.22 -0.04 0.88 0.67 2af2A12 ASN 19 H -0.68 0.70 0.38 -0.55 8.53 8.38 2af2A12 ASN 19 HA -0.42 0.26 0.97 -0.75 4.76 4.82 2af2A12 ASN 19 HB2 -1.97 -0.01 0.12 -0.04 2.88 0.99 2af2A12 ASN 19 HB3 -0.93 0.02 -0.00 -0.04 2.79 1.83 2af2A12 ASN 19 HD21 -0.20 0.07 -0.34 -0.04 7.03 6.51 2af2A12 ASN 19 HD22 -0.04 -0.02 -0.13 -0.04 7.74 7.52 2af2A12 PHE 20 H -0.16 0.64 0.29 -0.55 8.34 8.56 2af2A12 PHE 20 HA -0.29 0.22 0.82 -0.75 4.62 4.62 2af2A12 PHE 20 HB2 -0.10 -0.08 0.01 -0.04 3.15 2.94 2af2A12 PHE 20 HB3 -0.08 0.03 -0.11 -0.04 3.06 2.86 2af2A12 PHE 20 HD2 -0.08 0.05 -0.31 -0.04 7.28 6.90 2af2A12 PHE 20 HE2 -0.05 -0.00 -0.24 -0.04 7.38 7.05 2af2A12 PHE 20 HZ -0.08 0.00 -0.16 -0.04 7.32 7.04 2af2A12 GLU 21 H -0.08 0.69 0.25 -0.55 8.60 8.92 2af2A12 GLU 21 HA 0.06 0.14 0.89 -0.75 4.29 4.62 2af2A12 GLU 21 HB2 0.11 -0.04 -0.00 -0.04 2.09 2.11 2af2A12 GLU 21 HB3 0.31 -0.03 0.23 -0.04 1.99 2.46 2af2A12 GLU 21 HG2 0.33 -0.04 -0.05 -0.04 2.34 2.54 2af2A12 GLU 21 HG3 0.17 0.08 -0.17 -0.04 2.34 2.38 2af2A12 GLN 22 H 0.06 0.67 0.19 -0.55 8.47 8.84 2af2A12 GLN 22 HA 0.07 0.20 0.99 -0.75 4.36 4.86 2af2A12 GLN 22 HB2 0.05 -0.03 -0.21 -0.04 2.15 1.92 2af2A12 GLN 22 HB3 0.04 0.04 0.05 -0.04 2.02 2.11 2af2A12 GLN 22 HG2 0.04 -0.06 -0.07 -0.04 2.40 2.27 2af2A12 GLN 22 HG3 0.03 -0.12 -0.03 -0.04 2.39 2.24 2af2A12 GLN 22 HE21 0.02 0.18 -0.06 -0.04 6.97 7.07 2af2A12 GLN 22 HE22 0.01 -0.03 -0.12 -0.04 7.69 7.51 2af2A12 LYS 23 H 0.05 0.25 0.15 -0.55 8.42 8.31 2af2A12 LYS 23 HA 0.04 0.09 0.41 -0.75 4.32 4.12 2af2A12 LYS 23 HB2 0.03 -0.02 0.07 -0.04 1.87 1.91 2af2A12 LYS 23 HB3 0.05 0.00 0.06 -0.04 1.79 1.86 2af2A12 LYS 23 HG2 0.05 0.21 0.17 -0.04 1.46 1.85 2af2A12 LYS 23 HG3 0.04 -0.17 0.18 -0.04 1.46 1.47 2af2A12 LYS 23 HD2 0.04 -0.01 0.02 -0.04 1.69 1.71 2af2A12 LYS 23 HD3 0.04 0.03 0.05 -0.04 1.68 1.76 2af2A12 LYS 23 HE2 0.03 -0.04 0.04 -0.04 2.99 2.97 2af2A12 LYS 23 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 2af2A12 GLU 24 H 0.03 0.08 0.18 -0.55 8.60 8.34 2af2A12 GLU 24 HA 0.02 0.29 0.77 -0.75 4.29 4.61 2af2A12 GLU 24 HB2 0.01 -0.10 0.16 -0.04 2.09 2.13 2af2A12 GLU 24 HB3 0.02 0.10 -0.06 -0.04 1.99 2.01 2af2A12 GLU 24 HG2 0.01 -0.12 -0.17 -0.04 2.34 2.03 2af2A12 GLU 24 HG3 0.01 0.04 -0.03 -0.04 2.34 2.33 2af2A12 SER 25 H 0.01 0.14 0.15 -0.55 8.46 8.21 2af2A12 SER 25 HA 0.01 0.15 0.29 -0.75 4.49 4.18 2af2A12 SER 25 HB2 -0.00 0.05 0.02 -0.04 3.95 3.98 2af2A12 SER 25 HB3 0.00 0.04 0.15 -0.04 3.93 4.08 2af2A12 ASN 26 H 0.00 0.03 -0.09 -0.55 8.53 7.92 2af2A12 ASN 26 HA 0.00 0.15 0.54 -0.75 4.76 4.70 2af2A12 ASN 26 HB2 0.00 -0.03 -0.02 -0.04 2.88 2.80 2af2A12 ASN 26 HB3 -0.00 0.06 0.08 -0.04 2.79 2.88 2af2A12 ASN 26 HD21 -0.03 0.06 -0.04 -0.04 7.03 6.98 2af2A12 ASN 26 HD22 -0.03 -0.02 -0.06 -0.04 7.74 7.59 2af2A12 GLY 27 H 0.02 0.38 -0.43 -0.55 8.43 7.85 2af2A12 GLY 27 HA2 0.02 0.05 0.33 -0.51 4.01 3.90 2af2A12 GLY 27 HA3 0.03 -0.16 0.32 -0.51 4.01 3.69 2af2A12 PRO 28 HA 0.05 0.29 0.56 -0.51 4.44 4.82 2af2A12 PRO 28 HB2 0.05 0.01 -0.00 -0.04 2.28 2.29 2af2A12 PRO 28 HB3 0.04 -0.04 0.19 -0.04 2.02 2.17 2af2A12 PRO 28 HG2 0.05 -0.01 0.03 -0.04 2.03 2.05 2af2A12 PRO 28 HG3 0.03 0.02 0.06 -0.04 2.03 2.11 2af2A12 PRO 28 HD2 0.03 -0.02 0.24 -0.04 3.68 3.88 2af2A12 PRO 28 HD3 0.03 0.17 0.22 -0.04 3.65 4.03 2af2A12 VAL 29 H 0.07 0.49 0.34 -0.55 8.24 8.59 2af2A12 VAL 29 HA 0.09 0.29 0.92 -0.75 4.13 4.68 2af2A12 VAL 29 HB 0.11 -0.08 -0.07 -0.04 2.12 2.04 2af2A12 VAL 29 HG13 0.13 0.01 -0.34 -0.04 0.97 0.73 2af2A12 VAL 29 HG23 0.05 0.06 -0.32 -0.04 0.95 0.70 2af2A12 LYS 30 H 0.15 0.54 0.34 -0.55 8.42 8.89 2af2A12 LYS 30 HA 0.17 0.15 1.10 -0.75 4.32 4.98 2af2A12 LYS 30 HB2 0.18 -0.03 0.13 -0.04 1.87 2.12 2af2A12 LYS 30 HB3 0.41 -0.03 0.17 -0.04 1.79 2.30 2af2A12 LYS 30 HG2 0.49 -0.00 -0.06 -0.04 1.46 1.84 2af2A12 LYS 30 HG3 0.20 0.15 0.17 -0.04 1.46 1.93 2af2A12 LYS 30 HD2 0.11 -0.03 -0.01 -0.04 1.69 1.72 2af2A12 LYS 30 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 2af2A12 LYS 30 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2af2A12 LYS 30 HE3 0.07 0.03 -0.03 -0.04 2.99 3.02 2af2A12 VAL 31 H 0.19 0.80 0.31 -0.55 8.24 8.99 2af2A12 VAL 31 HA -0.27 0.29 0.99 -0.75 4.13 4.38 2af2A12 VAL 31 HB 0.10 -0.07 -0.05 -0.04 2.12 2.06 2af2A12 VAL 31 HG13 -0.16 0.01 -0.12 -0.04 0.97 0.66 2af2A12 VAL 31 HG23 0.21 0.01 -0.29 -0.04 0.95 0.84 2af2A12 TRP 32 H -0.60 0.56 0.37 -0.55 7.97 7.75 2af2A12 TRP 32 HA -0.08 0.08 0.48 -0.75 4.62 4.35 2af2A12 TRP 32 HB2 -0.05 0.13 0.30 -0.04 3.23 3.57 2af2A12 TRP 32 HB3 -0.04 0.04 -0.00 -0.04 3.23 3.18 2af2A12 TRP 32 HD1 -0.05 0.01 -0.24 -0.04 7.22 6.90 2af2A12 TRP 32 HE1 -0.03 -0.02 -0.07 -0.04 10.20 10.04 2af2A12 TRP 32 HE3 -0.01 -0.00 -0.43 -0.04 7.59 7.10 2af2A12 TRP 32 HZ2 -0.00 -0.01 -0.06 -0.04 7.44 7.33 2af2A12 TRP 32 HZ3 0.02 0.01 -0.09 -0.04 7.13 7.03 2af2A12 TRP 32 HH2 0.01 0.00 -0.06 -0.04 7.19 7.10 2af2A12 GLY 33 H 0.17 0.57 0.36 -0.55 8.43 8.99 2af2A12 GLY 33 HA2 0.19 -0.02 0.35 -0.51 4.01 4.02 2af2A12 GLY 33 HA3 -0.00 0.31 0.92 -0.51 4.01 4.73 2af2A12 SER 34 H 0.01 0.37 0.37 -0.55 8.46 8.66 2af2A12 SER 34 HA -0.03 0.26 0.90 -0.75 4.49 4.87 2af2A12 SER 34 HB2 -0.01 0.03 -0.00 -0.04 3.95 3.93 2af2A12 SER 34 HB3 0.01 -0.01 -0.04 -0.04 3.93 3.85 2af2A12 ILE 35 H -0.03 0.63 0.31 -0.55 8.25 8.60 2af2A12 ILE 35 HA -0.01 0.24 1.10 -0.75 4.18 4.76 2af2A12 ILE 35 HB -0.05 -0.05 0.12 -0.04 1.89 1.87 2af2A12 ILE 35 HG12 0.06 0.01 -0.14 -0.04 1.49 1.38 2af2A12 ILE 35 HG13 0.04 -0.00 -0.18 -0.04 1.21 1.03 2af2A12 ILE 35 HG23 -0.04 0.00 -0.26 -0.04 0.93 0.60 2af2A12 ILE 35 HD13 0.01 0.01 -0.31 -0.04 0.88 0.55 2af2A12 LYS 36 H -0.02 0.71 0.40 -0.55 8.42 8.96 2af2A12 LYS 36 HA -0.03 0.27 1.13 -0.75 4.32 4.94 2af2A12 LYS 36 HB2 -0.01 -0.10 -0.13 -0.04 1.87 1.59 2af2A12 LYS 36 HB3 -0.01 0.02 0.09 -0.04 1.79 1.85 2af2A12 LYS 36 HG2 -0.01 0.05 -0.11 -0.04 1.46 1.34 2af2A12 LYS 36 HG3 -0.01 0.06 -0.07 -0.04 1.46 1.39 2af2A12 LYS 36 HD2 -0.01 -0.09 -0.13 -0.04 1.69 1.42 2af2A12 LYS 36 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.54 2af2A12 LYS 36 HE2 -0.00 -0.05 0.00 -0.04 2.99 2.90 2af2A12 LYS 36 HE3 -0.01 0.25 0.10 -0.04 2.99 3.29 2af2A12 GLY 37 H -0.03 0.59 0.40 -0.55 8.43 8.84 2af2A12 GLY 37 HA2 -0.02 0.01 0.38 -0.51 4.01 3.87 2af2A12 GLY 37 HA3 -0.02 0.12 0.71 -0.51 4.01 4.31 2af2A12 LEU 38 H -0.07 0.22 0.18 -0.55 8.37 8.16 2af2A12 LEU 38 HA -0.12 0.12 0.69 -0.75 4.35 4.29 2af2A12 LEU 38 HB2 -0.15 -0.07 -0.16 -0.04 1.64 1.22 2af2A12 LEU 38 HB3 -0.44 0.18 -0.04 -0.04 1.64 1.31 2af2A12 LEU 38 HG -0.18 -0.08 -0.17 -0.04 1.64 1.17 2af2A12 LEU 38 HD13 -0.31 0.00 -0.10 -0.04 0.93 0.48 2af2A12 LEU 38 HD23 -0.45 0.02 -0.10 -0.04 0.89 0.32 2af2A12 THR 39 H 0.05 0.23 0.13 -0.55 8.28 8.14 2af2A12 THR 39 HA 0.04 0.07 0.71 -0.75 4.39 4.46 2af2A12 THR 39 HB 0.05 0.01 0.06 -0.04 4.32 4.41 2af2A12 THR 39 HG23 0.14 0.02 0.05 -0.04 1.22 1.39 2af2A12 GLU 40 H 0.05 0.06 0.01 -0.55 8.60 8.18 2af2A12 GLU 40 HA 0.06 0.04 0.04 -0.75 4.29 3.68 2af2A12 GLU 40 HB2 0.03 0.04 -0.03 -0.04 2.09 2.08 2af2A12 GLU 40 HB3 0.02 -0.11 -0.24 -0.04 1.99 1.63 2af2A12 GLU 40 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 2af2A12 GLU 40 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.30 2af2A12 GLY 41 H 0.05 0.60 0.26 -0.55 8.43 8.79 2af2A12 GLY 41 HA2 0.02 -0.03 0.35 -0.51 4.01 3.84 2af2A12 GLY 41 HA3 0.00 0.14 0.80 -0.51 4.01 4.44 2af2A12 LEU 42 H -0.02 0.06 0.14 -0.55 8.37 8.00 2af2A12 LEU 42 HA 0.03 -0.01 0.26 -0.75 4.35 3.88 2af2A12 LEU 42 HB2 -0.05 -0.02 0.08 -0.04 1.64 1.61 2af2A12 LEU 42 HB3 -0.02 -0.09 -0.05 -0.04 1.64 1.45 2af2A12 LEU 42 HG 0.00 0.02 -0.01 -0.04 1.64 1.61 2af2A12 LEU 42 HD13 -0.01 -0.00 0.05 -0.04 0.93 0.93 2af2A12 LEU 42 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.83 2af2A12 HIS 43 H 0.10 0.10 0.03 -0.55 8.41 8.09 2af2A12 HIS 43 HA 0.06 0.21 0.25 -0.75 4.63 4.40 2af2A12 HIS 43 HB2 0.04 0.03 0.12 -0.04 3.26 3.42 2af2A12 HIS 43 HB3 0.09 0.13 0.03 -0.04 3.20 3.41 2af2A12 HIS 43 HD2 0.01 0.03 -0.20 -0.04 6.97 6.76 2af2A12 HIS 43 HE1 0.03 0.00 0.11 -0.04 7.75 7.85 2af2A12 GLY 44 H 0.11 0.34 0.14 -0.55 8.43 8.48 2af2A12 GLY 44 HA2 0.02 0.07 0.53 -0.51 4.01 4.13 2af2A12 GLY 44 HA3 -0.13 0.00 0.36 -0.51 4.01 3.73 2af2A12 PHE 45 H -0.94 0.22 0.13 -0.55 8.34 7.20 2af2A12 PHE 45 HA -0.12 0.19 0.76 -0.75 4.62 4.69 2af2A12 PHE 45 HB2 -0.07 0.05 -0.37 -0.04 3.15 2.72 2af2A12 PHE 45 HB3 -0.13 0.06 -0.36 -0.04 3.06 2.59 2af2A12 PHE 45 HD2 -0.03 0.05 -0.22 -0.04 7.28 7.04 2af2A12 PHE 45 HE2 -0.02 -0.01 -0.21 -0.04 7.38 7.10 2af2A12 PHE 45 HZ -0.09 -0.03 -0.23 -0.04 7.32 6.93 2af2A12 HIS 46 H -0.18 0.60 0.25 -0.55 8.41 8.53 2af2A12 HIS 46 HA -0.06 0.10 1.03 -0.75 4.63 4.94 2af2A12 HIS 46 HB2 0.15 -0.04 -0.13 -0.04 3.26 3.20 2af2A12 HIS 46 HB3 -0.20 0.14 -0.04 -0.04 3.20 3.06 2af2A12 HIS 46 HD2 0.01 -0.05 0.02 -0.04 6.97 6.91 2af2A12 HIS 46 HE1 -0.59 -0.06 0.07 -0.04 7.75 7.12 2af2A12 VAL 47 H 0.11 0.75 0.30 -0.55 8.24 8.85 2af2A12 VAL 47 HA 0.05 0.06 0.44 -0.75 4.13 3.92 2af2A12 VAL 47 HB -0.01 0.05 0.01 -0.04 2.12 2.14 2af2A12 VAL 47 HG13 -0.05 -0.03 -0.31 -0.04 0.97 0.54 2af2A12 VAL 47 HG23 0.01 0.02 -0.01 -0.04 0.95 0.92 2af2A12 HIS 48 H 0.19 0.80 0.29 -0.55 8.41 9.14 2af2A12 HIS 48 HA 0.06 -0.20 0.71 -0.75 4.63 4.45 2af2A12 HIS 48 HB2 0.02 0.15 0.14 -0.04 3.26 3.54 2af2A12 HIS 48 HB3 0.02 -0.01 -0.13 -0.04 3.20 3.03 2af2A12 HIS 48 HD2 0.28 0.01 -0.34 -0.04 6.97 6.87 2af2A12 HIS 48 HE1 0.08 -0.06 -0.08 -0.04 7.75 7.64 2af2A12 GLU 49 H 0.02 0.51 0.15 -0.55 8.60 8.74 2af2A12 GLU 49 HA -0.30 0.08 0.37 -0.75 4.29 3.69 2af2A12 GLU 49 HB2 -0.11 0.04 0.07 -0.04 2.09 2.04 2af2A12 GLU 49 HB3 0.09 0.00 0.13 -0.04 1.99 2.17 2af2A12 GLU 49 HG2 0.07 -0.12 0.02 -0.04 2.34 2.27 2af2A12 GLU 49 HG3 0.07 0.12 -0.25 -0.04 2.34 2.24 2af2A12 PHE 50 H -0.46 0.13 0.14 -0.55 8.34 7.59 2af2A12 PHE 50 HA -0.00 0.12 0.65 -0.75 4.62 4.63 2af2A12 PHE 50 HB2 -0.03 0.03 0.23 -0.04 3.15 3.35 2af2A12 PHE 50 HB3 -0.02 0.12 0.34 -0.04 3.06 3.46 2af2A12 PHE 50 HD2 -0.05 0.06 -0.06 -0.04 7.28 7.18 2af2A12 PHE 50 HE2 -0.09 0.13 0.02 -0.04 7.38 7.39 2af2A12 PHE 50 HZ -0.11 0.13 0.09 -0.04 7.32 7.38 2af2A12 GLY 51 H 0.09 0.24 0.10 -0.55 8.43 8.31 2af2A12 GLY 51 HA2 -0.05 0.07 0.38 -0.51 4.01 3.90 2af2A12 GLY 51 HA3 0.07 0.07 0.50 -0.51 4.01 4.14 2af2A12 ASP 52 H 0.05 0.41 0.07 -0.55 8.40 8.38 2af2A12 ASP 52 HA 0.00 0.19 0.73 -0.75 4.63 4.80 2af2A12 ASP 52 HB2 0.00 0.00 0.06 -0.04 2.71 2.73 2af2A12 ASP 52 HB3 0.00 -0.01 0.16 -0.04 2.70 2.82 2af2A12 ASN 53 H 0.04 0.20 -0.26 -0.55 8.53 7.97 2af2A12 ASN 53 HA 0.04 0.12 0.13 -0.75 4.76 4.30 2af2A12 ASN 53 HB2 0.05 0.08 0.25 -0.04 2.88 3.22 2af2A12 ASN 53 HB3 0.08 0.22 0.04 -0.04 2.79 3.09 2af2A12 ASN 53 HD21 0.06 0.02 -0.13 -0.04 7.03 6.93 2af2A12 ASN 53 HD22 0.08 -0.09 -0.28 -0.04 7.74 7.41 2af2A12 THR 54 H 0.01 0.51 -0.32 -0.55 8.28 7.93 2af2A12 THR 54 HA 0.01 0.13 0.41 -0.75 4.39 4.19 2af2A12 THR 54 HB 0.00 0.02 0.08 -0.04 4.32 4.39 2af2A12 THR 54 HG23 0.01 -0.00 -0.19 -0.04 1.22 0.99 2af2A12 ALA 55 H 0.01 0.16 -0.11 -0.55 8.40 7.92 2af2A12 ALA 55 HA 0.01 0.18 0.70 -0.75 4.34 4.47 2af2A12 ALA 55 HB3 0.01 0.02 -0.08 -0.04 1.41 1.32 2af2A12 GLY 56 H 0.01 0.29 -0.33 -0.55 8.43 7.87 2af2A12 GLY 56 HA2 0.01 0.19 0.30 -0.51 4.01 4.00 2af2A12 GLY 56 HA3 0.00 -0.00 0.18 -0.51 4.01 3.68 2af2A12 CYS 57 H 0.00 0.20 0.22 -0.55 8.50 8.38 2af2A12 CYS 57 HA 0.02 0.05 0.35 -0.75 4.58 4.25 2af2A12 CYS 57 HB2 0.00 0.05 0.09 -0.04 2.97 3.08 2af2A12 CYS 57 HB3 0.01 -0.01 0.08 -0.04 2.97 3.01 2af2A12 THR 58 H 0.01 0.40 -0.73 -0.55 8.28 7.42 2af2A12 THR 58 HA 0.02 0.15 0.66 -0.75 4.39 4.45 2af2A12 THR 58 HB 0.01 -0.02 -0.06 -0.04 4.32 4.20 2af2A12 THR 58 HG23 0.01 -0.00 0.04 -0.04 1.22 1.23 2af2A12 SER 59 H 0.03 0.65 -0.59 -0.55 8.46 8.00 2af2A12 SER 59 HA 0.04 -0.04 0.31 -0.75 4.49 4.05 2af2A12 SER 59 HB2 0.02 0.20 -0.05 -0.04 3.95 4.08 2af2A12 SER 59 HB3 0.02 -0.28 -0.01 -0.04 3.93 3.62 2af2A12 ALA 60 H 0.06 -0.05 0.02 -0.55 8.40 7.88 2af2A12 ALA 60 HA 0.09 0.29 0.37 -0.75 4.34 4.34 2af2A12 ALA 60 HB3 0.08 0.05 0.19 -0.04 1.41 1.69 2af2A12 GLY 61 H 0.07 0.02 0.13 -0.55 8.43 8.10 2af2A12 GLY 61 HA2 -0.04 0.15 0.34 -0.51 4.01 3.96 2af2A12 GLY 61 HA3 0.01 0.02 0.28 -0.51 4.01 3.81 2af2A12 PRO 62 HA -1.56 0.09 0.22 -0.51 4.44 2.69 2af2A12 PRO 62 HB2 -0.87 0.12 -0.04 -0.04 2.28 1.44 2af2A12 PRO 62 HB3 -0.32 0.01 0.03 -0.04 2.02 1.70 2af2A12 PRO 62 HG2 -0.44 0.05 0.03 -0.04 2.03 1.63 2af2A12 PRO 62 HG3 -0.24 -0.01 0.00 -0.04 2.03 1.74 2af2A12 PRO 62 HD2 -0.24 0.06 0.11 -0.04 3.68 3.58 2af2A12 PRO 62 HD3 -0.16 0.18 0.16 -0.04 3.65 3.79 2af2A12 HIS 63 H -0.45 0.23 0.33 -0.55 8.41 7.97 2af2A12 HIS 63 HA -0.08 0.27 0.42 -0.75 4.63 4.49 2af2A12 HIS 63 HB2 0.05 -0.16 -0.06 -0.04 3.26 3.06 2af2A12 HIS 63 HB3 0.09 0.16 -0.19 -0.04 3.20 3.21 2af2A12 HIS 63 HD2 0.42 -0.10 -0.04 -0.04 6.97 7.20 2af2A12 HIS 63 HE1 -0.17 -0.02 0.02 -0.04 7.75 7.53 2af2A12 PHE 64 H -0.01 0.04 -0.09 -0.55 8.34 7.73 2af2A12 PHE 64 HA -0.28 0.02 0.10 -0.75 4.62 3.71 2af2A12 PHE 64 HB2 -0.18 -0.03 0.05 -0.04 3.15 2.94 2af2A12 PHE 64 HB3 -0.14 0.05 -0.02 -0.04 3.06 2.91 2af2A12 PHE 64 HD2 -0.12 -0.03 -0.10 -0.04 7.28 7.00 2af2A12 PHE 64 HE2 -0.07 0.01 -0.06 -0.04 7.38 7.22 2af2A12 PHE 64 HZ -0.05 0.02 -0.04 -0.04 7.32 7.21 2af2A12 ASN 65 H -0.62 0.10 0.08 -0.55 8.53 7.55 2af2A12 ASN 65 HA -0.02 0.12 0.73 -0.75 4.76 4.83 2af2A12 ASN 65 HB2 -0.01 -0.08 0.24 -0.04 2.88 3.00 2af2A12 ASN 65 HB3 -0.58 0.15 0.07 -0.04 2.79 2.39 2af2A12 ASN 65 HD21 -0.08 0.13 0.06 -0.04 7.03 7.10 2af2A12 ASN 65 HD22 -0.18 -0.03 0.01 -0.04 7.74 7.49 2af2A12 PRO 66 HA 0.15 0.09 0.37 -0.51 4.44 4.54 2af2A12 PRO 66 HB2 0.05 0.07 0.04 -0.04 2.28 2.40 2af2A12 PRO 66 HB3 0.08 -0.01 0.06 -0.04 2.02 2.11 2af2A12 PRO 66 HG2 0.07 0.09 -0.01 -0.04 2.03 2.14 2af2A12 PRO 66 HG3 0.03 0.08 0.00 -0.04 2.03 2.10 2af2A12 PRO 66 HD2 0.11 0.17 0.05 -0.04 3.68 3.97 2af2A12 PRO 66 HD3 0.30 -0.02 -0.38 -0.04 3.65 3.51 2af2A12 LEU 67 H 0.09 0.08 -0.31 -0.55 8.37 7.69 2af2A12 LEU 67 HA 0.05 0.14 0.61 -0.75 4.35 4.40 2af2A12 LEU 67 HB2 0.09 -0.04 -0.04 -0.04 1.64 1.61 2af2A12 LEU 67 HB3 0.06 0.07 0.02 -0.04 1.64 1.74 2af2A12 LEU 67 HG 0.06 0.08 -0.03 -0.04 1.64 1.70 2af2A12 LEU 67 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 2af2A12 LEU 67 HD23 0.07 -0.02 -0.08 -0.04 0.89 0.82 2af2A12 SER 68 H 0.06 0.36 -0.47 -0.55 8.46 7.87 2af2A12 SER 68 HA 0.03 0.04 0.30 -0.75 4.49 4.10 2af2A12 SER 68 HB2 0.03 0.01 -0.17 -0.04 3.95 3.78 2af2A12 SER 68 HB3 0.03 0.14 -0.17 -0.04 3.93 3.89 2af2A12 ARG 69 H 0.10 0.13 0.07 -0.55 8.46 8.20 2af2A12 ARG 69 HA 0.03 0.13 0.74 -0.75 4.34 4.48 2af2A12 ARG 69 HB2 -0.01 -0.19 0.00 -0.04 1.90 1.66 2af2A12 ARG 69 HB3 0.03 0.19 -0.36 -0.04 1.80 1.61 2af2A12 ARG 69 HG2 0.18 -0.20 -0.32 -0.04 1.67 1.28 2af2A12 ARG 69 HG3 0.01 0.04 -0.53 -0.04 1.67 1.15 2af2A12 ARG 69 HD2 0.05 0.15 -0.36 -0.04 3.22 3.02 2af2A12 ARG 69 HD3 0.08 -0.06 -0.19 -0.04 3.22 3.02 2af2A12 LYS 70 H -0.04 0.08 0.12 -0.55 8.42 8.03 2af2A12 LYS 70 HA 0.06 0.22 0.69 -0.75 4.32 4.54 2af2A12 LYS 70 HB2 -0.03 0.09 0.27 -0.04 1.87 2.17 2af2A12 LYS 70 HB3 -0.01 -0.01 0.12 -0.04 1.79 1.85 2af2A12 LYS 70 HG2 -0.04 -0.03 0.12 -0.04 1.46 1.46 2af2A12 LYS 70 HG3 -0.10 -0.09 -0.02 -0.04 1.46 1.21 2af2A12 LYS 70 HD2 -0.04 0.09 0.07 -0.04 1.69 1.76 2af2A12 LYS 70 HD3 -0.02 0.02 0.07 -0.04 1.68 1.71 2af2A12 LYS 70 HE2 -0.03 0.02 0.02 -0.04 2.99 2.97 2af2A12 LYS 70 HE3 -0.02 0.03 0.02 -0.04 2.99 2.97 2af2A12 HIS 71 H 0.02 0.54 0.28 -0.55 8.41 8.70 2af2A12 HIS 71 HA -0.62 0.04 0.52 -0.75 4.63 3.82 2af2A12 HIS 71 HB2 0.15 0.26 -0.26 -0.04 3.26 3.36 2af2A12 HIS 71 HB3 -0.02 -0.13 -0.22 -0.04 3.20 2.79 2af2A12 HIS 71 HD2 -0.03 -0.29 -0.17 -0.04 6.97 6.44 2af2A12 HIS 71 HE1 -1.02 0.02 0.02 -0.04 7.75 6.72 2af2A12 GLY 72 H -1.35 0.23 0.07 -0.55 8.43 6.84 2af2A12 GLY 72 HA2 -0.62 -0.05 0.19 -0.51 4.01 3.02 2af2A12 GLY 72 HA3 -0.30 0.27 0.67 -0.51 4.01 4.13 2af2A12 GLY 73 H -0.16 0.10 0.01 -0.55 8.43 7.84 2af2A12 GLY 73 HA2 -0.08 0.12 0.17 -0.51 4.01 3.72 2af2A12 GLY 73 HA3 -0.07 0.24 0.66 -0.51 4.01 4.33 2af2A12 PRO 74 HA -0.00 0.20 0.57 -0.51 4.44 4.70 2af2A12 PRO 74 HB2 0.00 0.06 0.04 -0.04 2.28 2.34 2af2A12 PRO 74 HB3 0.01 0.04 0.09 -0.04 2.02 2.13 2af2A12 PRO 74 HG2 -0.01 0.04 -0.09 -0.04 2.03 1.94 2af2A12 PRO 74 HG3 0.02 -0.04 -0.03 -0.04 2.03 1.94 2af2A12 PRO 74 HD2 -0.06 -0.04 -0.34 -0.04 3.68 3.20 2af2A12 PRO 74 HD3 -0.00 0.18 0.06 -0.04 3.65 3.84 2af2A12 LYS 75 H -0.04 -0.03 -0.14 -0.55 8.42 7.65 2af2A12 LYS 75 HA -0.02 0.21 0.63 -0.75 4.32 4.39 2af2A12 LYS 75 HB2 -0.01 0.02 0.10 -0.04 1.87 1.94 2af2A12 LYS 75 HB3 -0.01 -0.03 -0.15 -0.04 1.79 1.56 2af2A12 LYS 75 HG2 -0.01 -0.03 -0.12 -0.04 1.46 1.26 2af2A12 LYS 75 HG3 -0.04 -0.04 -0.20 -0.04 1.46 1.14 2af2A12 LYS 75 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 2af2A12 LYS 75 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 2af2A12 LYS 75 HE2 -0.01 -0.06 -0.04 -0.04 2.99 2.84 2af2A12 LYS 75 HE3 -0.02 0.10 0.03 -0.04 2.99 3.06 2af2A12 ASP 76 H -0.05 0.06 -0.12 -0.55 8.40 7.74 2af2A12 ASP 76 HA -0.05 0.26 0.80 -0.75 4.63 4.90 2af2A12 ASP 76 HB2 -0.08 0.32 0.24 -0.04 2.71 3.14 2af2A12 ASP 76 HB3 -0.13 -0.28 0.25 -0.04 2.70 2.50 2af2A12 GLU 77 H -0.05 0.14 0.13 -0.55 8.60 8.27 2af2A12 GLU 77 HA -0.03 0.21 0.46 -0.75 4.29 4.17 2af2A12 GLU 77 HB2 -0.03 -0.00 0.00 -0.04 2.09 2.02 2af2A12 GLU 77 HB3 -0.02 0.04 0.10 -0.04 1.99 2.07 2af2A12 GLU 77 HG2 -0.02 0.02 -0.00 -0.04 2.34 2.30 2af2A12 GLU 77 HG3 -0.02 0.06 -0.14 -0.04 2.34 2.20 2af2A12 GLU 78 H -0.08 -0.10 -0.20 -0.55 8.60 7.68 2af2A12 GLU 78 HA -0.03 0.26 0.88 -0.75 4.29 4.64 2af2A12 GLU 78 HB2 -0.09 -0.10 0.08 -0.04 2.09 1.94 2af2A12 GLU 78 HB3 -0.06 0.09 -0.03 -0.04 1.99 1.95 2af2A12 GLU 78 HG2 -0.03 0.04 -0.35 -0.04 2.34 1.96 2af2A12 GLU 78 HG3 -0.03 -0.06 -0.02 -0.04 2.34 2.18 2af2A12 ARG 79 H -0.18 0.12 -0.06 -0.55 8.46 7.79 2af2A12 ARG 79 HA -0.30 -0.11 0.23 -0.75 4.34 3.41 2af2A12 ARG 79 HB2 -0.15 -0.16 -0.45 -0.04 1.90 1.10 2af2A12 ARG 79 HB3 -0.07 0.06 -0.63 -0.04 1.80 1.11 2af2A12 ARG 79 HG2 0.01 0.02 -0.09 -0.04 1.67 1.57 2af2A12 ARG 79 HG3 -0.01 -0.03 -0.05 -0.04 1.67 1.54 2af2A12 ARG 79 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 2af2A12 ARG 79 HD3 0.01 0.08 -0.05 -0.04 3.22 3.22 2af2A12 HIS 80 H -0.10 -0.03 0.08 -0.55 8.41 7.81 2af2A12 HIS 80 HA 0.04 0.08 0.40 -0.75 4.63 4.40 2af2A12 HIS 80 HB2 0.14 -0.19 0.04 -0.04 3.26 3.22 2af2A12 HIS 80 HB3 0.07 0.30 0.11 -0.04 3.20 3.64 2af2A12 HIS 80 HD2 0.01 -0.10 -0.25 -0.04 6.97 6.58 2af2A12 HIS 80 HE1 0.04 0.08 0.05 -0.04 7.75 7.87 2af2A12 VAL 81 H 0.15 0.36 0.22 -0.55 8.24 8.42 2af2A12 VAL 81 HA 0.08 0.10 0.39 -0.75 4.13 3.95 2af2A12 VAL 81 HB 0.07 -0.09 0.16 -0.04 2.12 2.22 2af2A12 VAL 81 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.80 2af2A12 VAL 81 HG23 0.04 0.02 0.10 -0.04 0.95 1.06 2af2A12 GLY 82 H 0.16 0.06 -0.46 -0.55 8.43 7.64 2af2A12 GLY 82 HA2 0.07 0.18 0.72 -0.51 4.01 4.46 2af2A12 GLY 82 HA3 0.11 0.17 0.28 -0.51 4.01 4.06 2af2A12 ASP 83 H 0.14 0.30 -0.11 -0.55 8.40 8.18 2af2A12 ASP 83 HA 0.24 0.07 0.71 -0.75 4.63 4.89 2af2A12 ASP 83 HB2 0.06 0.07 0.18 -0.04 2.71 2.98 2af2A12 ASP 83 HB3 0.07 0.13 0.15 -0.04 2.70 3.01 2af2A12 LEU 84 H 0.21 0.39 0.27 -0.55 8.37 8.69 2af2A12 LEU 84 HA 0.15 0.16 0.73 -0.75 4.35 4.64 2af2A12 LEU 84 HB2 0.22 0.05 0.04 -0.04 1.64 1.92 2af2A12 LEU 84 HB3 0.27 -0.03 0.06 -0.04 1.64 1.90 2af2A12 LEU 84 HG 0.11 -0.03 -0.41 -0.04 1.64 1.27 2af2A12 LEU 84 HD13 0.19 -0.01 -0.15 -0.04 0.93 0.91 2af2A12 LEU 84 HD23 0.12 0.04 -0.19 -0.04 0.89 0.83 2af2A12 GLY 85 H 0.16 0.11 -0.15 -0.55 8.43 8.00 2af2A12 GLY 85 HA2 0.08 -0.03 0.28 -0.51 4.01 3.83 2af2A12 GLY 85 HA3 0.08 0.10 0.57 -0.51 4.01 4.25 2af2A12 ASN 86 H -0.00 0.20 0.21 -0.55 8.53 8.40 2af2A12 ASN 86 HA 0.05 0.16 0.72 -0.75 4.76 4.93 2af2A12 ASN 86 HB2 0.01 -0.04 -0.03 -0.04 2.88 2.79 2af2A12 ASN 86 HB3 0.01 -0.06 -0.15 -0.04 2.79 2.54 2af2A12 ASN 86 HD21 0.04 -0.26 -0.17 -0.04 7.03 6.60 2af2A12 ASN 86 HD22 0.02 -0.09 -0.12 -0.04 7.74 7.51 2af2A12 VAL 87 H 0.02 0.84 0.19 -0.55 8.24 8.74 2af2A12 VAL 87 HA -0.17 0.10 0.81 -0.75 4.13 4.12 2af2A12 VAL 87 HB -0.12 -0.01 -0.06 -0.04 2.12 1.89 2af2A12 VAL 87 HG13 -0.72 -0.00 -0.25 -0.04 0.97 -0.04 2af2A12 VAL 87 HG23 0.08 0.03 -0.02 -0.04 0.95 1.01 2af2A12 THR 88 H -0.04 0.24 0.04 -0.55 8.28 7.97 2af2A12 THR 88 HA 0.10 0.25 0.47 -0.75 4.39 4.46 2af2A12 THR 88 HB -0.01 0.05 0.11 -0.04 4.32 4.43 2af2A12 THR 88 HG23 0.01 -0.03 -0.22 -0.04 1.22 0.95 2af2A12 ALA 89 H 0.13 0.76 0.14 -0.55 8.40 8.88 2af2A12 ALA 89 HA 0.00 0.17 0.29 -0.75 4.34 4.05 2af2A12 ALA 89 HB3 0.02 0.06 -0.41 -0.04 1.41 1.03 2af2A12 ASP 90 H 0.00 0.72 0.29 -0.55 8.40 8.87 2af2A12 ASP 90 HA 0.01 0.12 0.77 -0.75 4.63 4.77 2af2A12 ASP 90 HB2 -0.00 0.09 0.16 -0.04 2.71 2.91 2af2A12 ASP 90 HB3 -0.00 0.13 0.23 -0.04 2.70 3.02 2af2A12 LYS 91 H 0.01 0.21 0.17 -0.55 8.42 8.25 2af2A12 LYS 91 HA 0.01 0.09 0.30 -0.75 4.32 3.96 2af2A12 LYS 91 HB2 0.01 0.06 0.15 -0.04 1.87 2.05 2af2A12 LYS 91 HB3 0.01 0.01 0.18 -0.04 1.79 1.94 2af2A12 LYS 91 HG2 0.00 0.06 -0.22 -0.04 1.46 1.26 2af2A12 LYS 91 HG3 0.00 0.04 0.01 -0.04 1.46 1.47 2af2A12 LYS 91 HD2 0.00 0.05 0.01 -0.04 1.69 1.71 2af2A12 LYS 91 HD3 0.00 -0.20 0.06 -0.04 1.68 1.50 2af2A12 LYS 91 HE2 -0.00 0.07 -0.29 -0.04 2.99 2.72 2af2A12 LYS 91 HE3 -0.00 0.04 -0.06 -0.04 2.99 2.93 2af2A12 ASP 92 H 0.00 0.02 -0.42 -0.55 8.40 7.45 2af2A12 ASP 92 HA -0.00 0.12 0.57 -0.75 4.63 4.57 2af2A12 ASP 92 HB2 -0.00 -0.06 0.06 -0.04 2.71 2.66 2af2A12 ASP 92 HB3 -0.00 0.01 -0.07 -0.04 2.70 2.59 2af2A12 GLY 93 H 0.00 0.30 -0.29 -0.55 8.43 7.90 2af2A12 GLY 93 HA2 -0.00 0.20 0.29 -0.51 4.01 3.99 2af2A12 GLY 93 HA3 -0.01 0.07 0.59 -0.51 4.01 4.15 2af2A12 VAL 94 H -0.01 0.14 -0.02 -0.55 8.24 7.79 2af2A12 VAL 94 HA -0.03 0.39 1.00 -0.75 4.13 4.73 2af2A12 VAL 94 HB -0.01 0.06 -0.21 -0.04 2.12 1.92 2af2A12 VAL 94 HG13 -0.01 -0.04 -0.06 -0.04 0.97 0.82 2af2A12 VAL 94 HG23 -0.01 0.00 -0.39 -0.04 0.95 0.51 2af2A12 ALA 95 H -0.04 0.76 0.26 -0.55 8.40 8.82 2af2A12 ALA 95 HA -0.02 0.26 0.76 -0.75 4.34 4.59 2af2A12 ALA 95 HB3 -0.05 -0.01 -0.27 -0.04 1.41 1.04 2af2A12 ASP 96 H -0.03 0.25 0.14 -0.55 8.40 8.22 2af2A12 ASP 96 HA -0.02 0.15 1.00 -0.75 4.63 5.01 2af2A12 ASP 96 HB2 -0.01 -0.04 0.05 -0.04 2.71 2.67 2af2A12 ASP 96 HB3 -0.02 -0.00 0.12 -0.04 2.70 2.76 2af2A12 VAL 97 H -0.02 0.56 0.40 -0.55 8.24 8.63 2af2A12 VAL 97 HA -0.06 0.14 0.96 -0.75 4.13 4.42 2af2A12 VAL 97 HB -0.18 -0.03 -0.26 -0.04 2.12 1.61 2af2A12 VAL 97 HG13 -0.18 -0.01 -0.27 -0.04 0.97 0.46 2af2A12 VAL 97 HG23 -0.25 0.01 0.01 -0.04 0.95 0.68 2af2A12 SER 98 H -0.02 0.26 0.20 -0.55 8.46 8.36 2af2A12 SER 98 HA 0.15 0.17 0.77 -0.75 4.49 4.82 2af2A12 SER 98 HB2 0.01 -0.06 0.06 -0.04 3.95 3.92 2af2A12 SER 98 HB3 0.05 0.03 0.06 -0.04 3.93 4.03 2af2A12 ILE 99 H 0.13 0.88 0.46 -0.55 8.25 9.17 2af2A12 ILE 99 HA 0.06 0.13 0.81 -0.75 4.18 4.42 2af2A12 ILE 99 HB 0.08 -0.01 -0.03 -0.04 1.89 1.90 2af2A12 ILE 99 HG12 -0.01 -0.06 -0.40 -0.04 1.49 0.98 2af2A12 ILE 99 HG13 0.03 0.15 -0.05 -0.04 1.21 1.30 2af2A12 ILE 99 HG23 0.12 0.03 -0.09 -0.04 0.93 0.95 2af2A12 ILE 99 HD13 0.03 -0.01 0.10 -0.04 0.88 0.96 2af2A12 GLU 100 H 0.08 0.35 0.28 -0.55 8.60 8.76 2af2A12 GLU 100 HA 0.11 0.27 0.71 -0.75 4.29 4.62 2af2A12 GLU 100 HB2 0.10 0.05 0.07 -0.04 2.09 2.27 2af2A12 GLU 100 HB3 0.06 -0.03 -0.00 -0.04 1.99 1.98 2af2A12 GLU 100 HG2 0.06 -0.05 -0.14 -0.04 2.34 2.17 2af2A12 GLU 100 HG3 0.08 0.10 -0.04 -0.04 2.34 2.44 2af2A12 ASP 101 H 0.08 0.52 0.31 -0.55 8.40 8.76 2af2A12 ASP 101 HA 0.05 0.08 0.40 -0.75 4.63 4.41 2af2A12 ASP 101 HB2 0.07 0.17 0.15 -0.04 2.71 3.05 2af2A12 ASP 101 HB3 0.08 -0.01 0.00 -0.04 2.70 2.73 2af2A12 SER 102 H 0.04 0.21 0.07 -0.55 8.46 8.24 2af2A12 SER 102 HA 0.04 0.23 0.88 -0.75 4.49 4.89 2af2A12 SER 102 HB2 0.03 0.06 0.17 -0.04 3.95 4.17 2af2A12 SER 102 HB3 0.03 -0.03 -0.01 -0.04 3.93 3.88 2af2A12 VAL 103 H 0.04 -0.04 -0.15 -0.55 8.24 7.55 2af2A12 VAL 103 HA 0.03 0.15 0.51 -0.75 4.13 4.08 2af2A12 VAL 103 HB 0.04 -0.04 0.02 -0.04 2.12 2.10 2af2A12 VAL 103 HG13 0.04 0.02 -0.06 -0.04 0.97 0.93 2af2A12 VAL 103 HG23 0.03 -0.01 -0.13 -0.04 0.95 0.80 2af2A12 ILE 104 H 0.05 -0.09 0.03 -0.55 8.25 7.69 2af2A12 ILE 104 HA 0.04 0.19 0.75 -0.75 4.18 4.41 2af2A12 ILE 104 HB 0.02 -0.01 0.01 -0.04 1.89 1.87 2af2A12 ILE 104 HG12 0.04 0.02 -0.36 -0.04 1.49 1.15 2af2A12 ILE 104 HG13 0.05 -0.01 -0.15 -0.04 1.21 1.06 2af2A12 ILE 104 HG23 0.05 0.03 -0.08 -0.04 0.93 0.88 2af2A12 ILE 104 HD13 0.08 -0.01 -0.08 -0.04 0.88 0.83 2af2A12 SER 105 H 0.02 0.18 0.16 -0.55 8.46 8.27 2af2A12 SER 105 HA 0.03 0.19 0.35 -0.75 4.49 4.31 2af2A12 SER 105 HB2 0.02 0.16 -0.03 -0.04 3.95 4.05 2af2A12 SER 105 HB3 0.02 0.25 -0.43 -0.04 3.93 3.73 2af2A12 LEU 106 H 0.01 0.34 0.01 -0.55 8.37 8.18 2af2A12 LEU 106 HA -0.04 0.10 0.82 -0.75 4.35 4.48 2af2A12 LEU 106 HB2 0.00 0.06 0.09 -0.04 1.64 1.75 2af2A12 LEU 106 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.55 2af2A12 LEU 106 HG -0.10 -0.07 -0.22 -0.04 1.64 1.21 2af2A12 LEU 106 HD13 -0.00 -0.00 -0.40 -0.04 0.93 0.49 2af2A12 LEU 106 HD23 0.01 0.03 -0.19 -0.04 0.89 0.69 2af2A12 SER 107 H -0.00 0.48 0.28 -0.55 8.46 8.67 2af2A12 SER 107 HA 0.01 0.13 0.67 -0.75 4.49 4.54 2af2A12 SER 107 HB2 0.05 -0.13 -0.18 -0.04 3.95 3.64 2af2A12 SER 107 HB3 0.02 -0.02 0.04 -0.04 3.93 3.93 2af2A12 GLY 108 H 0.02 0.64 0.16 -0.55 8.43 8.71 2af2A12 GLY 108 HA2 0.03 0.21 0.12 -0.51 4.01 3.86 2af2A12 GLY 108 HA3 0.02 0.02 0.39 -0.51 4.01 3.92 2af2A12 ASP 109 H 0.06 0.29 0.20 -0.55 8.40 8.40 2af2A12 ASP 109 HA 0.05 0.09 0.14 -0.75 4.63 4.15 2af2A12 ASP 109 HB2 -0.05 0.00 0.14 -0.04 2.71 2.77 2af2A12 ASP 109 HB3 0.08 -0.02 0.13 -0.04 2.70 2.85 2af2A12 HIS 110 H 0.27 0.08 -0.08 -0.55 8.41 8.14 2af2A12 HIS 110 HA 0.08 0.09 0.39 -0.75 4.63 4.43 2af2A12 HIS 110 HB2 0.03 -0.03 0.02 -0.04 3.26 3.24 2af2A12 HIS 110 HB3 0.03 0.06 0.01 -0.04 3.20 3.25 2af2A12 HIS 110 HD2 0.02 -0.05 0.02 -0.04 6.97 6.91 2af2A12 HIS 110 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.70 2af2A12 SER 111 H 0.14 -0.08 -0.63 -0.55 8.46 7.35 2af2A12 SER 111 HA 0.05 0.23 0.56 -0.75 4.49 4.58 2af2A12 SER 111 HB2 0.04 -0.08 0.06 -0.04 3.95 3.92 2af2A12 SER 111 HB3 0.03 -0.27 0.21 -0.04 3.93 3.86 2af2A12 ILE 112 H -0.02 0.59 0.38 -0.55 8.25 8.65 2af2A12 ILE 112 HA -0.07 0.31 0.52 -0.75 4.18 4.19 2af2A12 ILE 112 HB -0.36 -0.18 0.09 -0.04 1.89 1.40 2af2A12 ILE 112 HG12 -0.07 0.02 -0.12 -0.04 1.49 1.29 2af2A12 ILE 112 HG13 -0.18 -0.05 -0.22 -0.04 1.21 0.72 2af2A12 ILE 112 HG23 -0.08 0.02 -0.08 -0.04 0.93 0.75 2af2A12 ILE 112 HD13 -0.34 -0.00 -0.19 -0.04 0.88 0.31 2af2A12 ILE 113 H -0.23 0.09 0.04 -0.55 8.25 7.60 2af2A12 ILE 113 HA -0.13 0.04 0.31 -0.75 4.18 3.65 2af2A12 ILE 113 HB -0.03 -0.02 0.35 -0.04 1.89 2.15 2af2A12 ILE 113 HG12 -0.11 -0.05 -0.44 -0.04 1.49 0.85 2af2A12 ILE 113 HG13 -0.05 0.03 -0.08 -0.04 1.21 1.07 2af2A12 ILE 113 HG23 -0.03 0.02 -0.07 -0.04 0.93 0.81 2af2A12 ILE 113 HD13 -0.12 0.01 -0.20 -0.04 0.88 0.53 2af2A12 GLY 114 H -0.03 0.71 0.27 -0.55 8.43 8.83 2af2A12 GLY 114 HA2 0.02 0.05 0.33 -0.51 4.01 3.90 2af2A12 GLY 114 HA3 0.03 0.01 0.33 -0.51 4.01 3.87 2af2A12 ARG 115 H 0.00 0.02 -0.18 -0.55 8.46 7.75 2af2A12 ARG 115 HA 0.13 0.12 0.70 -0.75 4.34 4.54 2af2A12 ARG 115 HB2 0.07 0.22 -0.15 -0.04 1.90 2.00 2af2A12 ARG 115 HB3 -0.06 -0.11 -0.02 -0.04 1.80 1.57 2af2A12 ARG 115 HG2 -0.12 0.01 -0.08 -0.04 1.67 1.45 2af2A12 ARG 115 HG3 -0.45 -0.15 0.05 -0.04 1.67 1.08 2af2A12 ARG 115 HD2 -0.12 0.01 -0.03 -0.04 3.22 3.04 2af2A12 ARG 115 HD3 -0.23 -0.05 -0.19 -0.04 3.22 2.71 2af2A12 THR 116 H 0.01 0.55 0.02 -0.55 8.28 8.30 2af2A12 THR 116 HA 0.00 0.16 0.74 -0.75 4.39 4.54 2af2A12 THR 116 HB 0.03 -0.05 -0.19 -0.04 4.32 4.07 2af2A12 THR 116 HG23 0.05 0.05 -0.04 -0.04 1.22 1.24 2af2A12 LEU 117 H -0.02 0.56 0.27 -0.55 8.37 8.64 2af2A12 LEU 117 HA -0.07 0.17 0.45 -0.75 4.35 4.15 2af2A12 LEU 117 HB2 -0.03 -0.03 -0.05 -0.04 1.64 1.48 2af2A12 LEU 117 HB3 -0.02 0.03 0.10 -0.04 1.64 1.71 2af2A12 LEU 117 HG -0.29 -0.01 -0.46 -0.04 1.64 0.83 2af2A12 LEU 117 HD13 -0.87 0.04 -0.36 -0.04 0.93 -0.30 2af2A12 LEU 117 HD23 -0.21 -0.01 -0.21 -0.04 0.89 0.42 2af2A12 VAL 118 H -0.13 0.78 0.40 -0.55 8.24 8.73 2af2A12 VAL 118 HA -0.16 0.22 0.85 -0.75 4.13 4.29 2af2A12 VAL 118 HB -0.33 0.09 -0.01 -0.04 2.12 1.84 2af2A12 VAL 118 HG13 -0.37 0.01 -0.13 -0.04 0.97 0.44 2af2A12 VAL 118 HG23 -0.67 -0.01 -0.09 -0.04 0.95 0.14 2af2A12 VAL 119 H -0.08 0.76 0.12 -0.55 8.24 8.48 2af2A12 VAL 119 HA 0.17 0.17 0.86 -0.75 4.13 4.57 2af2A12 VAL 119 HB 0.17 0.07 0.05 -0.04 2.12 2.37 2af2A12 VAL 119 HG13 0.14 0.02 -0.19 -0.04 0.97 0.90 2af2A12 VAL 119 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 2af2A12 HIS 120 H 0.30 0.65 0.13 -0.55 8.41 8.95 2af2A12 HIS 120 HA 0.07 0.06 0.71 -0.75 4.63 4.72 2af2A12 HIS 120 HB2 0.13 -0.12 0.17 -0.04 3.26 3.40 2af2A12 HIS 120 HB3 0.11 0.17 0.21 -0.04 3.20 3.65 2af2A12 HIS 120 HD2 -0.02 0.14 -0.60 -0.04 6.97 6.45 2af2A12 HIS 120 HE1 0.40 -0.04 -0.12 -0.04 7.75 7.95 2af2A12 GLU 121 H 0.16 0.59 0.21 -0.55 8.60 9.01 2af2A12 GLU 121 HA 0.16 0.05 0.21 -0.75 4.29 3.95 2af2A12 GLU 121 HB2 0.06 0.12 -0.26 -0.04 2.09 1.97 2af2A12 GLU 121 HB3 0.09 -0.14 0.11 -0.04 1.99 2.01 2af2A12 GLU 121 HG2 0.08 0.02 0.02 -0.04 2.34 2.41 2af2A12 GLU 121 HG3 0.05 0.01 -0.05 -0.04 2.34 2.30 2af2A12 LYS 122 H 0.13 0.52 -0.01 -0.55 8.42 8.50 2af2A12 LYS 122 HA -0.19 0.25 0.74 -0.75 4.32 4.37 2af2A12 LYS 122 HB2 0.01 -0.10 -0.30 -0.04 1.87 1.45 2af2A12 LYS 122 HB3 -0.05 -0.06 0.09 -0.04 1.79 1.73 2af2A12 LYS 122 HG2 0.01 0.11 -0.08 -0.04 1.46 1.46 2af2A12 LYS 122 HG3 0.05 -0.10 -0.36 -0.04 1.46 1.01 2af2A12 LYS 122 HD2 0.02 -0.07 0.01 -0.04 1.69 1.61 2af2A12 LYS 122 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 2af2A12 LYS 122 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 2af2A12 LYS 122 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 2af2A12 ALA 123 H -0.18 0.10 0.07 -0.55 8.40 7.84 2af2A12 ALA 123 HA -0.12 -0.04 -0.04 -0.75 4.34 3.38 2af2A12 ALA 123 HB3 -0.08 0.03 -0.00 -0.04 1.41 1.31 2af2A12 ASP 124 H 0.00 0.12 -0.04 -0.55 8.40 7.94 2af2A12 ASP 124 HA 0.04 0.14 0.59 -0.75 4.63 4.64 2af2A12 ASP 124 HB2 0.07 -0.01 0.04 -0.04 2.71 2.77 2af2A12 ASP 124 HB3 0.08 0.06 -0.01 -0.04 2.70 2.79 2af2A12 ASP 125 H 0.04 0.60 0.22 -0.55 8.40 8.71 2af2A12 ASP 125 HA 0.02 0.18 0.46 -0.75 4.63 4.53 2af2A12 ASP 125 HB2 0.02 0.09 0.02 -0.04 2.71 2.80 2af2A12 ASP 125 HB3 0.03 0.05 0.06 -0.04 2.70 2.80 2af2A12 LEU 126 H 0.10 0.04 -0.20 -0.55 8.37 7.77 2af2A12 LEU 126 HA 0.04 -0.01 0.18 -0.75 4.35 3.80 2af2A12 LEU 126 HB2 -0.01 0.23 -0.25 -0.04 1.64 1.56 2af2A12 LEU 126 HB3 -0.08 -0.14 0.05 -0.04 1.64 1.42 2af2A12 LEU 126 HG 0.06 -0.02 -0.32 -0.04 1.64 1.32 2af2A12 LEU 126 HD13 0.01 0.00 -0.17 -0.04 0.93 0.73 2af2A12 LEU 126 HD23 0.04 -0.00 -0.10 -0.04 0.89 0.79 2af2A12 GLY 127 H 0.12 0.00 -0.16 -0.55 8.43 7.85 2af2A12 GLY 127 HA2 0.06 -0.04 0.23 -0.51 4.01 3.75 2af2A12 GLY 127 HA3 -0.04 0.33 0.52 -0.51 4.01 4.31 2af2A12 LYS 128 H 0.02 0.08 -0.33 -0.55 8.42 7.63 2af2A12 LYS 128 HA 0.01 0.03 0.31 -0.75 4.32 3.92 2af2A12 LYS 128 HB2 -0.00 -0.03 0.11 -0.04 1.87 1.91 2af2A12 LYS 128 HB3 -0.00 0.22 0.05 -0.04 1.79 2.01 2af2A12 LYS 128 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.43 2af2A12 LYS 128 HG3 -0.01 0.05 -0.10 -0.04 1.46 1.35 2af2A12 LYS 128 HD2 -0.01 0.05 -0.08 -0.04 1.69 1.61 2af2A12 LYS 128 HD3 -0.01 0.01 -0.28 -0.04 1.68 1.36 2af2A12 LYS 128 HE2 -0.00 0.29 -0.18 -0.04 2.99 3.05 2af2A12 LYS 128 HE3 0.01 -0.24 -0.37 -0.04 2.99 2.34 2af2A12 GLY 129 H 0.02 0.04 -0.13 -0.55 8.43 7.81 2af2A12 GLY 129 HA2 0.01 0.27 0.54 -0.51 4.01 4.32 2af2A12 GLY 129 HA3 0.01 -0.00 0.31 -0.51 4.01 3.83 2af2A12 GLY 130 H 0.00 0.29 -0.37 -0.55 8.43 7.81 2af2A12 GLY 130 HA2 0.00 0.07 0.28 -0.51 4.01 3.85 2af2A12 GLY 130 HA3 0.00 0.11 0.23 -0.51 4.01 3.85 2af2A12 ASN 131 H 0.01 0.22 -0.58 -0.55 8.53 7.63 2af2A12 ASN 131 HA 0.00 0.20 0.71 -0.75 4.76 4.92 2af2A12 ASN 131 HB2 0.01 -0.03 0.02 -0.04 2.88 2.83 2af2A12 ASN 131 HB3 0.00 -0.15 -0.03 -0.04 2.79 2.57 2af2A12 ASN 131 HD21 0.01 0.03 0.06 -0.04 7.03 7.09 2af2A12 ASN 131 HD22 0.01 0.07 0.02 -0.04 7.74 7.80 2af2A12 GLU 132 H -0.00 0.21 0.13 -0.55 8.60 8.39 2af2A12 GLU 132 HA -0.01 0.17 0.41 -0.75 4.29 4.11 2af2A12 GLU 132 HB2 -0.01 0.11 0.14 -0.04 2.09 2.29 2af2A12 GLU 132 HB3 -0.01 -0.08 0.19 -0.04 1.99 2.04 2af2A12 GLU 132 HG2 -0.02 0.04 -0.01 -0.04 2.34 2.31 2af2A12 GLU 132 HG3 -0.02 0.07 0.01 -0.04 2.34 2.37 2af2A12 GLU 133 H -0.01 0.17 -0.03 -0.55 8.60 8.18 2af2A12 GLU 133 HA -0.03 0.14 0.24 -0.75 4.29 3.88 2af2A12 GLU 133 HB2 -0.01 0.09 0.10 -0.04 2.09 2.22 2af2A12 GLU 133 HB3 -0.00 -0.00 0.04 -0.04 1.99 1.98 2af2A12 GLU 133 HG2 -0.03 0.03 0.04 -0.04 2.34 2.34 2af2A12 GLU 133 HG3 -0.00 0.12 -0.00 -0.04 2.34 2.41 2af2A12 SER 134 H 0.00 0.21 -0.63 -0.55 8.46 7.50 2af2A12 SER 134 HA 0.02 -0.16 0.18 -0.75 4.49 3.77 2af2A12 SER 134 HB2 0.03 -0.04 -0.07 -0.04 3.95 3.82 2af2A12 SER 134 HB3 0.01 0.10 -0.04 -0.04 3.93 3.97 2af2A12 THR 135 H 0.01 0.51 -0.31 -0.55 8.28 7.94 2af2A12 THR 135 HA 0.05 0.08 0.35 -0.75 4.39 4.11 2af2A12 THR 135 HB 0.02 0.08 0.17 -0.04 4.32 4.54 2af2A12 THR 135 HG23 0.01 0.03 0.00 -0.04 1.22 1.22 2af2A12 LYS 136 H -0.00 0.18 -0.42 -0.55 8.42 7.62 2af2A12 LYS 136 HA 0.03 0.19 0.69 -0.75 4.32 4.48 2af2A12 LYS 136 HB2 -0.08 -0.02 0.16 -0.04 1.87 1.88 2af2A12 LYS 136 HB3 -0.18 0.04 -0.00 -0.04 1.79 1.60 2af2A12 LYS 136 HG2 -0.11 0.06 -0.06 -0.04 1.46 1.31 2af2A12 LYS 136 HG3 -0.04 -0.02 -0.22 -0.04 1.46 1.14 2af2A12 LYS 136 HD2 -0.06 0.03 -0.13 -0.04 1.69 1.49 2af2A12 LYS 136 HD3 -0.05 -0.10 -0.30 -0.04 1.68 1.19 2af2A12 LYS 136 HE2 -0.11 -0.00 -0.03 -0.04 2.99 2.81 2af2A12 LYS 136 HE3 -0.12 0.05 -0.05 -0.04 2.99 2.83 2af2A12 THR 137 H -0.08 0.53 0.21 -0.55 8.28 8.39 2af2A12 THR 137 HA -0.27 0.24 0.56 -0.75 4.39 4.16 2af2A12 THR 137 HB 0.10 0.05 -0.04 -0.04 4.32 4.39 2af2A12 THR 137 HG23 -0.08 0.04 -0.04 -0.04 1.22 1.10 2af2A12 GLY 138 H -0.05 0.12 0.10 -0.55 8.43 8.05 2af2A12 GLY 138 HA2 0.16 -0.02 0.38 -0.51 4.01 4.02 2af2A12 GLY 138 HA3 -0.02 0.20 0.74 -0.51 4.01 4.42 2af2A12 ASN 139 H 0.00 0.09 -0.08 -0.55 8.53 8.00 2af2A12 ASN 139 HA 0.03 0.06 0.17 -0.75 4.76 4.27 2af2A12 ASN 139 HB2 0.02 -0.21 -0.13 -0.04 2.88 2.52 2af2A12 ASN 139 HB3 0.02 0.16 0.17 -0.04 2.79 3.11 2af2A12 ASN 139 HD21 0.02 -0.08 -0.06 -0.04 7.03 6.87 2af2A12 ASN 139 HD22 0.02 0.08 0.01 -0.04 7.74 7.81 2af2A12 ALA 140 H 0.05 -0.01 -0.63 -0.55 8.40 7.26 2af2A12 ALA 140 HA 0.04 0.47 -0.04 -0.75 4.34 4.05 2af2A12 ALA 140 HB3 0.06 0.03 -0.04 -0.04 1.41 1.41 2af2A12 GLY 141 H 0.05 0.72 -0.06 -0.55 8.43 8.60 2af2A12 GLY 141 HA2 0.04 0.06 0.35 -0.51 4.01 3.95 2af2A12 GLY 141 HA3 0.06 0.06 0.39 -0.51 4.01 4.00 2af2A12 SER 142 H 0.13 0.62 0.10 -0.55 8.46 8.76 2af2A12 SER 142 HA 0.07 0.02 0.39 -0.75 4.49 4.21 2af2A12 SER 142 HB2 0.04 0.18 -0.13 -0.04 3.95 4.00 2af2A12 SER 142 HB3 0.04 0.04 -0.14 -0.04 3.93 3.84 2af2A12 ARG 143 H 0.00 0.13 0.13 -0.55 8.46 8.17 2af2A12 ARG 143 HA -0.23 0.11 0.74 -0.75 4.34 4.20 2af2A12 ARG 143 HB2 -0.20 0.05 0.06 -0.04 1.90 1.77 2af2A12 ARG 143 HB3 -0.05 -0.07 0.09 -0.04 1.80 1.72 2af2A12 ARG 143 HG2 -0.09 0.24 -0.22 -0.04 1.67 1.56 2af2A12 ARG 143 HG3 -0.07 -0.03 -0.06 -0.04 1.67 1.46 2af2A12 ARG 143 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.11 2af2A12 ARG 143 HD3 -0.02 -0.09 0.02 -0.04 3.22 3.09 2af2A12 LEU 144 H -0.16 0.37 0.18 -0.55 8.37 8.21 2af2A12 LEU 144 HA -0.03 0.08 0.51 -0.75 4.35 4.15 2af2A12 LEU 144 HB2 0.02 -0.08 -0.53 -0.04 1.64 1.01 2af2A12 LEU 144 HB3 -0.01 0.02 -0.15 -0.04 1.64 1.45 2af2A12 LEU 144 HG 0.01 0.02 -0.04 -0.04 1.64 1.60 2af2A12 LEU 144 HD13 -0.01 0.05 -0.14 -0.04 0.93 0.79 2af2A12 LEU 144 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 2af2A12 ALA 145 H -0.03 0.15 0.02 -0.55 8.40 7.99 2af2A12 ALA 145 HA -0.03 -0.11 0.26 -0.75 4.34 3.70 2af2A12 ALA 145 HB3 -0.02 0.04 -0.13 -0.04 1.41 1.27 2af2A12 CYS 146 H -0.04 0.05 0.11 -0.55 8.50 8.08 2af2A12 CYS 146 HA -0.07 0.35 0.98 -0.75 4.58 5.08 2af2A12 CYS 146 HB2 -0.07 0.02 -0.06 -0.04 2.97 2.82 2af2A12 CYS 146 HB3 -0.10 0.09 -0.12 -0.04 2.97 2.80 2af2A12 GLY 147 H -0.04 0.71 0.19 -0.55 8.43 8.74 2af2A12 GLY 147 HA2 -0.00 0.10 0.55 -0.51 4.01 4.15 2af2A12 GLY 147 HA3 0.01 -0.01 0.16 -0.51 4.01 3.66 2af2A12 VAL 148 H 0.01 0.19 0.11 -0.55 8.24 7.99 2af2A12 VAL 148 HA 0.01 0.11 0.53 -0.75 4.13 4.03 2af2A12 VAL 148 HB 0.01 0.01 0.04 -0.04 2.12 2.14 2af2A12 VAL 148 HG13 0.03 -0.00 -0.22 -0.04 0.97 0.74 2af2A12 VAL 148 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 2af2A12 ILE 149 H -0.01 0.55 0.29 -0.55 8.25 8.53 2af2A12 ILE 149 HA 0.02 0.17 0.43 -0.75 4.18 4.05 2af2A12 ILE 149 HB -0.14 -0.29 0.22 -0.04 1.89 1.63 2af2A12 ILE 149 HG12 -0.05 0.03 -0.07 -0.04 1.49 1.35 2af2A12 ILE 149 HG13 -0.06 0.20 0.19 -0.04 1.21 1.50 2af2A12 ILE 149 HG23 -0.32 0.00 -0.21 -0.04 0.93 0.36 2af2A12 ILE 149 HD13 -0.46 -0.03 -0.05 -0.04 0.88 0.31 2af2A12 GLY 150 H 0.02 0.60 0.43 -0.55 8.43 8.94 2af2A12 GLY 150 HA2 -0.01 0.08 0.87 -0.51 4.01 4.45 2af2A12 GLY 150 HA3 0.01 0.08 0.41 -0.51 4.01 4.00 2af2A12 ILE 151 H 0.00 0.16 0.23 -0.55 8.25 8.09 2af2A12 ILE 151 HA 0.01 0.12 0.84 -0.75 4.18 4.39 2af2A12 ILE 151 HB 0.00 0.02 0.04 -0.04 1.89 1.91 2af2A12 ILE 151 HG12 -0.00 0.04 -0.02 -0.04 1.49 1.47 2af2A12 ILE 151 HG13 -0.01 -0.06 0.09 -0.04 1.21 1.20 2af2A12 ILE 151 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.78 2af2A12 ILE 151 HD13 0.00 0.01 -0.07 -0.04 0.88 0.78 2af2A12 ALA 152 H 0.02 0.23 0.31 -0.55 8.40 8.41 2af2A12 ALA 152 HA 0.01 0.08 0.42 -0.75 4.34 4.10 2af2A12 ALA 152 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 2af2A12 GLN 153 H 0.03 0.50 0.32 -0.55 8.47 8.77 2af2A12 GLN 153 HA 0.03 -0.11 0.46 -0.75 4.36 3.99 2af2A12 GLN 153 HB2 0.02 -0.09 0.01 -0.04 2.15 2.05 2af2A12 GLN 153 HB3 0.02 0.14 -0.26 -0.04 2.02 1.87 2af2A12 GLN 153 HG2 0.02 -0.00 0.07 -0.04 2.40 2.45 2af2A12 GLN 153 HG3 0.03 0.25 0.12 -0.04 2.39 2.75 2af2A12 GLN 153 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 2af2A12 GLN 153 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59