============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 25 1.000 -4.618 0.021 0.324 -99.200 -91.000 HIS 36 0.900 11.513 3.678 -4.196 -99.200 -91.000 HIS 39 0.900 5.120 -7.191 -2.334 -99.200 -91.000 PHE 61 1.000 3.560 -7.333 2.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ct2A12 GLY 1 HA2 -0.00 -0.07 0.21 -0.51 4.01 3.64 2ct2A12 GLY 1 HA3 -0.00 -0.03 0.14 -0.51 4.01 3.61 2ct2A12 SER 2 H -0.00 0.19 0.16 -0.55 8.46 8.26 2ct2A12 SER 2 HA -0.00 0.14 0.60 -0.75 4.49 4.48 2ct2A12 SER 2 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.97 2ct2A12 SER 2 HB3 0.00 0.14 -0.10 -0.04 3.93 3.92 2ct2A12 SER 3 H -0.00 0.24 0.18 -0.55 8.46 8.34 2ct2A12 SER 3 HA -0.00 0.12 0.84 -0.75 4.49 4.70 2ct2A12 SER 3 HB2 -0.00 0.03 0.10 -0.04 3.95 4.04 2ct2A12 SER 3 HB3 -0.00 0.01 -0.17 -0.04 3.93 3.72 2ct2A12 GLY 4 H -0.00 0.11 0.14 -0.55 8.43 8.14 2ct2A12 GLY 4 HA2 -0.00 0.21 0.80 -0.51 4.01 4.50 2ct2A12 GLY 4 HA3 -0.00 0.00 0.31 -0.51 4.01 3.81 2ct2A12 SER 5 H -0.01 0.16 0.03 -0.55 8.46 8.10 2ct2A12 SER 5 HA -0.01 0.02 0.46 -0.75 4.49 4.21 2ct2A12 SER 5 HB2 -0.01 0.17 -0.32 -0.04 3.95 3.76 2ct2A12 SER 5 HB3 -0.01 -0.01 0.01 -0.04 3.93 3.88 2ct2A12 SER 6 H -0.01 0.15 0.07 -0.55 8.46 8.13 2ct2A12 SER 6 HA -0.01 0.05 0.46 -0.75 4.49 4.23 2ct2A12 SER 6 HB2 -0.01 -0.01 0.22 -0.04 3.95 4.11 2ct2A12 SER 6 HB3 -0.01 0.04 0.12 -0.04 3.93 4.04 2ct2A12 GLY 7 H -0.01 0.31 0.28 -0.55 8.43 8.46 2ct2A12 GLY 7 HA2 -0.01 0.07 0.61 -0.51 4.01 4.17 2ct2A12 GLY 7 HA3 -0.01 0.01 0.31 -0.51 4.01 3.81 2ct2A12 ASN 8 H -0.01 0.22 0.08 -0.55 8.53 8.27 2ct2A12 ASN 8 HA -0.03 0.07 0.71 -0.75 4.76 4.76 2ct2A12 ASN 8 HB2 -0.04 0.08 0.13 -0.04 2.88 3.01 2ct2A12 ASN 8 HB3 -0.03 0.12 0.08 -0.04 2.79 2.92 2ct2A12 ASN 8 HD21 -0.02 0.01 -0.08 -0.04 7.03 6.90 2ct2A12 ASN 8 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.67 2ct2A12 LEU 9 H -0.03 0.28 0.20 -0.55 8.37 8.27 2ct2A12 LEU 9 HA -0.02 0.11 0.45 -0.75 4.35 4.13 2ct2A12 LEU 9 HB2 -0.01 0.18 -0.17 -0.04 1.64 1.60 2ct2A12 LEU 9 HB3 -0.01 -0.05 -0.14 -0.04 1.64 1.40 2ct2A12 LEU 9 HG -0.01 -0.00 0.11 -0.04 1.64 1.69 2ct2A12 LEU 9 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 2ct2A12 LEU 9 HD23 -0.01 -0.02 -0.28 -0.04 0.89 0.54 2ct2A12 ASP 10 H -0.02 0.28 0.10 -0.55 8.40 8.21 2ct2A12 ASP 10 HA -0.01 0.04 0.75 -0.75 4.63 4.65 2ct2A12 ASP 10 HB2 -0.03 -0.02 -0.28 -0.04 2.71 2.34 2ct2A12 ASP 10 HB3 -0.02 0.11 0.00 -0.04 2.70 2.75 2ct2A12 ALA 11 H -0.01 0.06 0.15 -0.55 8.40 8.06 2ct2A12 ALA 11 HA -0.01 0.21 0.82 -0.75 4.34 4.61 2ct2A12 ALA 11 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.42 2ct2A12 LEU 12 H -0.00 -0.10 0.09 -0.55 8.37 7.81 2ct2A12 LEU 12 HA 0.00 0.10 0.42 -0.75 4.35 4.12 2ct2A12 LEU 12 HB2 0.00 -0.00 0.12 -0.04 1.64 1.71 2ct2A12 LEU 12 HB3 0.01 -0.17 0.14 -0.04 1.64 1.57 2ct2A12 LEU 12 HG 0.01 0.07 0.07 -0.04 1.64 1.74 2ct2A12 LEU 12 HD13 0.00 -0.01 0.09 -0.04 0.93 0.97 2ct2A12 LEU 12 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 2ct2A12 ARG 13 H 0.00 0.06 0.18 -0.55 8.46 8.15 2ct2A12 ARG 13 HA -0.00 0.23 0.65 -0.75 4.34 4.47 2ct2A12 ARG 13 HB2 0.00 0.02 0.06 -0.04 1.90 1.94 2ct2A12 ARG 13 HB3 0.00 0.03 0.08 -0.04 1.80 1.87 2ct2A12 ARG 13 HG2 0.00 -0.04 0.11 -0.04 1.67 1.70 2ct2A12 ARG 13 HG3 0.01 0.01 -0.11 -0.04 1.67 1.53 2ct2A12 ARG 13 HD2 0.00 0.00 -0.03 -0.04 3.22 3.16 2ct2A12 ARG 13 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 2ct2A12 GLU 14 H 0.01 -0.07 0.01 -0.55 8.60 8.00 2ct2A12 GLU 14 HA 0.02 0.09 0.39 -0.75 4.29 4.04 2ct2A12 GLU 14 HB2 0.02 0.03 0.11 -0.04 2.09 2.21 2ct2A12 GLU 14 HB3 0.03 -0.04 0.00 -0.04 1.99 1.94 2ct2A12 GLU 14 HG2 0.03 0.15 -0.03 -0.04 2.34 2.45 2ct2A12 GLU 14 HG3 0.05 -0.14 -0.04 -0.04 2.34 2.17 2ct2A12 VAL 15 H 0.05 0.14 0.05 -0.55 8.24 7.93 2ct2A12 VAL 15 HA 0.04 0.25 0.71 -0.75 4.13 4.37 2ct2A12 VAL 15 HB 0.10 0.09 0.19 -0.04 2.12 2.46 2ct2A12 VAL 15 HG13 0.02 0.01 -0.01 -0.04 0.97 0.95 2ct2A12 VAL 15 HG23 0.09 -0.02 0.01 -0.04 0.95 0.99 2ct2A12 LEU 16 H 0.06 0.20 -0.63 -0.55 8.37 7.45 2ct2A12 LEU 16 HA 0.20 0.05 0.32 -0.75 4.35 4.16 2ct2A12 LEU 16 HB2 0.02 -0.02 -0.04 -0.04 1.64 1.56 2ct2A12 LEU 16 HB3 0.06 0.07 0.08 -0.04 1.64 1.81 2ct2A12 LEU 16 HG 0.04 -0.15 -0.08 -0.04 1.64 1.42 2ct2A12 LEU 16 HD13 0.02 0.00 0.00 -0.04 0.93 0.91 2ct2A12 LEU 16 HD23 0.06 0.03 0.04 -0.04 0.89 0.98 2ct2A12 GLU 17 H -0.01 0.08 -0.64 -0.55 8.60 7.48 2ct2A12 GLU 17 HA -0.49 0.12 0.62 -0.75 4.29 3.78 2ct2A12 GLU 17 HB2 -0.08 0.03 -0.16 -0.04 2.09 1.83 2ct2A12 GLU 17 HB3 -0.14 0.01 -0.31 -0.04 1.99 1.50 2ct2A12 GLU 17 HG2 -0.15 -0.07 -0.49 -0.04 2.34 1.59 2ct2A12 GLU 17 HG3 -0.13 -0.02 -0.33 -0.04 2.34 1.82 2ct2A12 CYS 18 H -0.59 0.12 -0.00 -0.55 8.50 7.48 2ct2A12 CYS 18 HA 0.11 0.29 0.45 -0.75 4.58 4.67 2ct2A12 CYS 18 HB2 -0.19 0.13 0.19 -0.04 2.97 3.06 2ct2A12 CYS 18 HB3 -0.11 -0.27 0.25 -0.04 2.97 2.79 2ct2A12 PRO 19 HA -0.03 0.17 0.37 -0.51 4.44 4.43 2ct2A12 PRO 19 HB2 -0.43 0.02 0.08 -0.04 2.28 1.91 2ct2A12 PRO 19 HB3 -0.27 0.07 0.15 -0.04 2.02 1.93 2ct2A12 PRO 19 HG2 0.46 -0.10 0.03 -0.04 2.03 2.38 2ct2A12 PRO 19 HG3 -0.07 0.04 0.14 -0.04 2.03 2.09 2ct2A12 PRO 19 HD2 0.25 -0.16 0.43 -0.04 3.68 4.16 2ct2A12 PRO 19 HD3 0.16 0.31 0.35 -0.04 3.65 4.42 2ct2A12 ILE 20 H 0.11 -0.21 -0.73 -0.55 8.25 6.88 2ct2A12 ILE 20 HA 0.12 0.32 0.88 -0.75 4.18 4.75 2ct2A12 ILE 20 HB 0.07 -0.28 0.16 -0.04 1.89 1.81 2ct2A12 ILE 20 HG12 0.09 0.15 -0.14 -0.04 1.49 1.55 2ct2A12 ILE 20 HG13 0.32 -0.08 -0.17 -0.04 1.21 1.24 2ct2A12 ILE 20 HG23 0.01 0.04 -0.11 -0.04 0.93 0.82 2ct2A12 ILE 20 HD13 -0.09 -0.01 -0.05 -0.04 0.88 0.69 2ct2A12 CYS 21 H 0.03 -0.06 0.09 -0.55 8.50 8.02 2ct2A12 CYS 21 HA -0.00 0.20 0.47 -0.75 4.58 4.49 2ct2A12 CYS 21 HB2 -0.02 0.10 0.01 -0.04 2.97 3.02 2ct2A12 CYS 21 HB3 0.00 0.01 0.08 -0.04 2.97 3.03 2ct2A12 MET 22 H -0.04 -0.14 -0.16 -0.55 8.47 7.58 2ct2A12 MET 22 HA -0.10 0.19 0.18 -0.75 4.52 4.04 2ct2A12 MET 22 HB2 -0.04 0.24 0.13 -0.04 2.15 2.45 2ct2A12 MET 22 HB3 -0.05 -0.10 0.02 -0.04 2.03 1.85 2ct2A12 MET 22 HG2 -0.01 -0.01 -0.75 -0.04 2.63 1.82 2ct2A12 MET 22 HG3 -0.02 0.01 -0.24 -0.04 2.56 2.27 2ct2A12 MET 22 HE3 -0.01 0.02 -0.15 -0.04 2.10 1.92 2ct2A12 GLU 23 H -0.18 -0.08 -0.01 -0.55 8.60 7.79 2ct2A12 GLU 23 HA -0.10 0.26 0.98 -0.75 4.29 4.68 2ct2A12 GLU 23 HB2 -0.08 -0.18 0.05 -0.04 2.09 1.84 2ct2A12 GLU 23 HB3 -0.07 0.09 0.00 -0.04 1.99 1.97 2ct2A12 GLU 23 HG2 -0.04 0.07 0.01 -0.04 2.34 2.34 2ct2A12 GLU 23 HG3 -0.05 0.16 -0.39 -0.04 2.34 2.03 2ct2A12 SER 24 H -0.10 0.19 0.11 -0.55 8.46 8.12 2ct2A12 SER 24 HA -0.17 0.08 0.31 -0.75 4.49 3.96 2ct2A12 SER 24 HB2 -0.04 -0.04 0.10 -0.04 3.95 3.92 2ct2A12 SER 24 HB3 -0.01 0.09 -0.08 -0.04 3.93 3.89 2ct2A12 PHE 25 H -0.06 0.37 0.25 -0.55 8.34 8.35 2ct2A12 PHE 25 HA 0.01 0.05 0.64 -0.75 4.62 4.56 2ct2A12 PHE 25 HB2 0.01 0.08 0.20 -0.04 3.15 3.39 2ct2A12 PHE 25 HB3 0.01 -0.04 0.05 -0.04 3.06 3.04 2ct2A12 PHE 25 HD2 0.02 0.08 -0.09 -0.04 7.28 7.24 2ct2A12 PHE 25 HE2 0.02 0.09 -0.28 -0.04 7.38 7.17 2ct2A12 PHE 25 HZ 0.04 -0.00 -0.34 -0.04 7.32 6.98 2ct2A12 THR 26 H 0.13 0.29 0.45 -0.55 8.28 8.60 2ct2A12 THR 26 HA 0.07 0.22 0.94 -0.75 4.39 4.86 2ct2A12 THR 26 HB 0.03 0.12 -0.02 -0.04 4.32 4.41 2ct2A12 THR 26 HG23 0.04 0.01 0.19 -0.04 1.22 1.42 2ct2A12 GLU 27 H 0.04 0.23 0.08 -0.55 8.60 8.41 2ct2A12 GLU 27 HA 0.04 0.12 0.47 -0.75 4.29 4.17 2ct2A12 GLU 27 HB2 0.02 0.02 0.14 -0.04 2.09 2.23 2ct2A12 GLU 27 HB3 0.02 0.04 0.22 -0.04 1.99 2.22 2ct2A12 GLU 27 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 2ct2A12 GLU 27 HG3 0.03 -0.00 -0.08 -0.04 2.34 2.24 2ct2A12 GLU 28 H 0.04 0.10 -0.86 -0.55 8.60 7.33 2ct2A12 GLU 28 HA 0.02 0.25 0.84 -0.75 4.29 4.64 2ct2A12 GLU 28 HB2 0.02 -0.03 -0.20 -0.04 2.09 1.84 2ct2A12 GLU 28 HB3 0.02 -0.04 -0.04 -0.04 1.99 1.88 2ct2A12 GLU 28 HG2 0.01 0.06 0.07 -0.04 2.34 2.44 2ct2A12 GLU 28 HG3 0.01 0.00 -0.03 -0.04 2.34 2.28 2ct2A12 GLN 29 H 0.03 -0.07 0.04 -0.55 8.47 7.93 2ct2A12 GLN 29 HA 0.02 0.27 0.91 -0.75 4.36 4.81 2ct2A12 GLN 29 HB2 0.02 0.05 -0.10 -0.04 2.15 2.08 2ct2A12 GLN 29 HB3 0.02 -0.06 0.12 -0.04 2.02 2.06 2ct2A12 GLN 29 HG2 0.02 -0.07 -0.11 -0.04 2.40 2.21 2ct2A12 GLN 29 HG3 0.01 0.06 0.06 -0.04 2.39 2.49 2ct2A12 GLN 29 HE21 0.01 -0.07 -0.04 -0.04 6.97 6.82 2ct2A12 GLN 29 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 2ct2A12 LEU 30 H 0.05 0.07 0.20 -0.55 8.37 8.14 2ct2A12 LEU 30 HA 0.08 0.03 0.92 -0.75 4.35 4.63 2ct2A12 LEU 30 HB2 0.07 0.06 0.35 -0.04 1.64 2.09 2ct2A12 LEU 30 HB3 0.10 -0.09 0.12 -0.04 1.64 1.74 2ct2A12 LEU 30 HG 0.03 -0.05 0.01 -0.04 1.64 1.59 2ct2A12 LEU 30 HD13 -0.02 0.07 0.02 -0.04 0.93 0.96 2ct2A12 LEU 30 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.86 2ct2A12 ARG 31 H 0.07 0.16 0.15 -0.55 8.46 8.29 2ct2A12 ARG 31 HA 0.07 0.28 0.67 -0.75 4.34 4.61 2ct2A12 ARG 31 HB2 0.03 -0.05 0.08 -0.04 1.90 1.92 2ct2A12 ARG 31 HB3 0.00 0.08 -0.11 -0.04 1.80 1.73 2ct2A12 ARG 31 HG2 0.04 0.01 -0.17 -0.04 1.67 1.51 2ct2A12 ARG 31 HG3 0.02 0.03 -0.12 -0.04 1.67 1.56 2ct2A12 ARG 31 HD2 0.01 0.04 -0.05 -0.04 3.22 3.18 2ct2A12 ARG 31 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 2ct2A12 PRO 32 HA -0.65 -0.01 0.33 -0.51 4.44 3.61 2ct2A12 PRO 32 HB2 -0.60 0.11 0.05 -0.04 2.28 1.79 2ct2A12 PRO 32 HB3 -1.80 0.04 0.05 -0.04 2.02 0.26 2ct2A12 PRO 32 HG2 -0.17 -0.05 0.03 -0.04 2.03 1.80 2ct2A12 PRO 32 HG3 -0.14 0.05 0.04 -0.04 2.03 1.93 2ct2A12 PRO 32 HD2 -0.02 0.07 0.11 -0.04 3.68 3.80 2ct2A12 PRO 32 HD3 0.09 0.22 0.09 -0.04 3.65 4.00 2ct2A12 LYS 33 H -0.15 0.58 0.31 -0.55 8.42 8.60 2ct2A12 LYS 33 HA -0.07 0.06 0.99 -0.75 4.32 4.55 2ct2A12 LYS 33 HB2 0.00 -0.03 0.05 -0.04 1.87 1.85 2ct2A12 LYS 33 HB3 -0.01 0.12 -0.02 -0.04 1.79 1.85 2ct2A12 LYS 33 HG2 -0.01 0.06 -0.22 -0.04 1.46 1.25 2ct2A12 LYS 33 HG3 0.01 -0.09 -0.07 -0.04 1.46 1.26 2ct2A12 LYS 33 HD2 -0.03 0.06 -0.09 -0.04 1.69 1.59 2ct2A12 LYS 33 HD3 -0.01 -0.08 -0.29 -0.04 1.68 1.26 2ct2A12 LYS 33 HE2 0.00 -0.17 -0.11 -0.04 2.99 2.67 2ct2A12 LYS 33 HE3 -0.00 0.22 -0.04 -0.04 2.99 3.13 2ct2A12 LEU 34 H -0.02 0.50 0.26 -0.55 8.37 8.57 2ct2A12 LEU 34 HA 0.02 0.12 0.88 -0.75 4.35 4.62 2ct2A12 LEU 34 HB2 -0.03 -0.11 -0.44 -0.04 1.64 1.02 2ct2A12 LEU 34 HB3 0.01 -0.02 -0.23 -0.04 1.64 1.36 2ct2A12 LEU 34 HG 0.02 0.07 -0.12 -0.04 1.64 1.56 2ct2A12 LEU 34 HD13 0.02 -0.01 -0.26 -0.04 0.93 0.64 2ct2A12 LEU 34 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 2ct2A12 LEU 35 H 0.07 0.46 0.19 -0.55 8.37 8.55 2ct2A12 LEU 35 HA 0.06 0.16 0.76 -0.75 4.35 4.57 2ct2A12 LEU 35 HB2 0.11 -0.11 0.16 -0.04 1.64 1.76 2ct2A12 LEU 35 HB3 0.05 -0.03 0.17 -0.04 1.64 1.78 2ct2A12 LEU 35 HG 0.10 0.14 -0.02 -0.04 1.64 1.82 2ct2A12 LEU 35 HD13 0.09 -0.02 -0.02 -0.04 0.93 0.94 2ct2A12 LEU 35 HD23 0.00 0.01 -0.10 -0.04 0.89 0.77 2ct2A12 HIS 36 H 0.07 0.15 0.19 -0.55 8.41 8.29 2ct2A12 HIS 36 HA -0.00 0.13 0.36 -0.75 4.63 4.36 2ct2A12 HIS 36 HB2 0.01 -0.02 0.08 -0.04 3.26 3.29 2ct2A12 HIS 36 HB3 0.00 0.06 0.13 -0.04 3.20 3.34 2ct2A12 HIS 36 HD2 0.00 -0.14 0.02 -0.04 6.97 6.81 2ct2A12 HIS 36 HE1 0.00 0.04 0.04 -0.04 7.75 7.78 2ct2A12 CYS 37 H 0.09 -0.18 -0.77 -0.55 8.50 7.09 2ct2A12 CYS 37 HA 0.02 0.23 0.67 -0.75 4.58 4.74 2ct2A12 CYS 37 HB2 -0.02 0.06 0.01 -0.04 2.97 2.99 2ct2A12 CYS 37 HB3 0.05 0.02 0.01 -0.04 2.97 3.01 2ct2A12 GLY 38 H 0.03 0.00 -0.04 -0.55 8.43 7.87 2ct2A12 GLY 38 HA2 -0.02 0.09 0.27 -0.51 4.01 3.85 2ct2A12 GLY 38 HA3 -0.09 0.21 0.75 -0.51 4.01 4.36 2ct2A12 HIS 39 H -0.08 -0.01 0.00 -0.55 8.41 7.78 2ct2A12 HIS 39 HA 0.02 0.12 0.44 -0.75 4.63 4.45 2ct2A12 HIS 39 HB2 0.21 -0.14 0.10 -0.04 3.26 3.39 2ct2A12 HIS 39 HB3 0.22 0.08 -0.02 -0.04 3.20 3.44 2ct2A12 HIS 39 HD2 -0.11 0.06 -0.00 -0.04 6.97 6.87 2ct2A12 HIS 39 HE1 0.11 0.08 -0.21 -0.04 7.75 7.68 2ct2A12 THR 40 H 0.15 0.17 0.23 -0.55 8.28 8.28 2ct2A12 THR 40 HA 0.06 0.27 1.01 -0.75 4.39 4.98 2ct2A12 THR 40 HB 0.11 0.03 0.13 -0.04 4.32 4.55 2ct2A12 THR 40 HG23 -0.25 -0.02 -0.21 -0.04 1.22 0.70 2ct2A12 ILE 41 H 0.07 0.83 0.37 -0.55 8.25 8.97 2ct2A12 ILE 41 HA 0.33 0.07 0.89 -0.75 4.18 4.72 2ct2A12 ILE 41 HB 0.12 0.05 -0.04 -0.04 1.89 1.98 2ct2A12 ILE 41 HG12 0.43 0.14 -0.19 -0.04 1.49 1.82 2ct2A12 ILE 41 HG13 0.29 -0.02 -0.54 -0.04 1.21 0.90 2ct2A12 ILE 41 HG23 0.12 0.02 0.01 -0.04 0.93 1.04 2ct2A12 ILE 41 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.77 2ct2A12 CYS 42 H 0.30 0.04 0.19 -0.55 8.50 8.49 2ct2A12 CYS 42 HA 0.30 0.30 0.47 -0.75 4.58 4.89 2ct2A12 CYS 42 HB2 0.21 0.01 0.04 -0.04 2.97 3.19 2ct2A12 CYS 42 HB3 0.31 0.10 0.11 -0.04 2.97 3.44 2ct2A12 ARG 43 H 0.09 0.77 0.34 -0.55 8.46 9.10 2ct2A12 ARG 43 HA 0.03 0.07 0.35 -0.75 4.34 4.04 2ct2A12 ARG 43 HB2 0.02 0.02 0.08 -0.04 1.90 1.99 2ct2A12 ARG 43 HB3 0.03 0.14 0.21 -0.04 1.80 2.14 2ct2A12 ARG 43 HG2 0.04 0.08 0.11 -0.04 1.67 1.86 2ct2A12 ARG 43 HG3 0.05 -0.29 0.18 -0.04 1.67 1.57 2ct2A12 ARG 43 HD2 0.03 -0.04 -0.55 -0.04 3.22 2.62 2ct2A12 ARG 43 HD3 0.02 -0.02 -0.13 -0.04 3.22 3.06 2ct2A12 GLN 44 H 0.06 0.04 -0.29 -0.55 8.47 7.74 2ct2A12 GLN 44 HA 0.02 0.13 0.38 -0.75 4.36 4.14 2ct2A12 GLN 44 HB2 0.03 0.11 0.08 -0.04 2.15 2.32 2ct2A12 GLN 44 HB3 0.04 -0.12 0.09 -0.04 2.02 1.99 2ct2A12 GLN 44 HG2 0.02 -0.04 -0.24 -0.04 2.40 2.09 2ct2A12 GLN 44 HG3 0.01 0.04 -0.11 -0.04 2.39 2.30 2ct2A12 GLN 44 HE21 0.00 0.05 -0.03 -0.04 6.97 6.95 2ct2A12 GLN 44 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2ct2A12 CYS 45 H 0.05 0.12 -0.12 -0.55 8.50 8.00 2ct2A12 CYS 45 HA 0.01 0.12 0.49 -0.75 4.58 4.44 2ct2A12 CYS 45 HB2 0.06 0.00 0.14 -0.04 2.97 3.13 2ct2A12 CYS 45 HB3 0.01 0.06 -0.00 -0.04 2.97 2.99 2ct2A12 LEU 46 H 0.04 0.57 -0.15 -0.55 8.37 8.28 2ct2A12 LEU 46 HA -0.00 0.02 0.32 -0.75 4.35 3.94 2ct2A12 LEU 46 HB2 0.03 0.00 -0.11 -0.04 1.64 1.53 2ct2A12 LEU 46 HB3 0.02 0.05 0.00 -0.04 1.64 1.68 2ct2A12 LEU 46 HG -0.00 -0.05 -0.08 -0.04 1.64 1.47 2ct2A12 LEU 46 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 2ct2A12 LEU 46 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 2ct2A12 GLU 47 H 0.01 0.57 -0.38 -0.55 8.60 8.25 2ct2A12 GLU 47 HA -0.00 0.01 0.45 -0.75 4.29 4.00 2ct2A12 GLU 47 HB2 0.01 0.19 0.21 -0.04 2.09 2.45 2ct2A12 GLU 47 HB3 0.00 -0.02 -0.03 -0.04 1.99 1.91 2ct2A12 GLU 47 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 2ct2A12 GLU 47 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.22 2ct2A12 LYS 48 H -0.00 0.41 -0.04 -0.55 8.42 8.24 2ct2A12 LYS 48 HA -0.01 0.04 0.36 -0.75 4.32 3.95 2ct2A12 LYS 48 HB2 -0.01 0.08 0.19 -0.04 1.87 2.10 2ct2A12 LYS 48 HB3 -0.02 0.00 -0.01 -0.04 1.79 1.72 2ct2A12 LYS 48 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 2ct2A12 LYS 48 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.48 2ct2A12 LYS 48 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 2ct2A12 LYS 48 HD3 0.00 0.25 0.19 -0.04 1.68 2.08 2ct2A12 LYS 48 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2ct2A12 LYS 48 HE3 0.00 -0.08 -0.11 -0.04 2.99 2.77 2ct2A12 LEU 49 H -0.02 0.24 -0.64 -0.55 8.37 7.41 2ct2A12 LEU 49 HA -0.03 0.10 0.56 -0.75 4.35 4.22 2ct2A12 LEU 49 HB2 -0.03 0.08 0.08 -0.04 1.64 1.73 2ct2A12 LEU 49 HB3 -0.04 -0.09 -0.00 -0.04 1.64 1.46 2ct2A12 LEU 49 HG -0.05 0.14 0.00 -0.04 1.64 1.70 2ct2A12 LEU 49 HD13 -0.09 -0.02 -0.09 -0.04 0.93 0.70 2ct2A12 LEU 49 HD23 -0.07 0.03 -0.00 -0.04 0.89 0.81 2ct2A12 LEU 50 H -0.02 0.49 -0.02 -0.55 8.37 8.28 2ct2A12 LEU 50 HA -0.02 -0.05 0.25 -0.75 4.35 3.77 2ct2A12 LEU 50 HB2 -0.01 0.12 0.12 -0.04 1.64 1.83 2ct2A12 LEU 50 HB3 -0.01 0.04 -0.00 -0.04 1.64 1.62 2ct2A12 LEU 50 HG -0.02 -0.06 -0.14 -0.04 1.64 1.38 2ct2A12 LEU 50 HD13 -0.01 -0.04 -0.19 -0.04 0.93 0.65 2ct2A12 LEU 50 HD23 -0.01 0.03 -0.26 -0.04 0.89 0.62 2ct2A12 ALA 51 H -0.01 0.66 -0.20 -0.55 8.40 8.31 2ct2A12 ALA 51 HA -0.01 0.02 0.30 -0.75 4.34 3.89 2ct2A12 ALA 51 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 2ct2A12 SER 52 H -0.01 0.24 -0.14 -0.55 8.46 8.00 2ct2A12 SER 52 HA -0.01 -0.01 0.40 -0.75 4.49 4.12 2ct2A12 SER 52 HB2 -0.01 0.04 0.18 -0.04 3.95 4.12 2ct2A12 SER 52 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.93 2ct2A12 SER 53 H -0.02 0.35 -0.39 -0.55 8.46 7.85 2ct2A12 SER 53 HA -0.02 -0.08 0.34 -0.75 4.49 3.98 2ct2A12 SER 53 HB2 -0.02 -0.07 0.24 -0.04 3.95 4.06 2ct2A12 SER 53 HB3 -0.02 0.09 0.14 -0.04 3.93 4.10 2ct2A12 ILE 54 H -0.01 -0.10 0.18 -0.55 8.25 7.77 2ct2A12 ILE 54 HA -0.01 0.34 0.96 -0.75 4.18 4.72 2ct2A12 ILE 54 HB -0.01 0.08 0.03 -0.04 1.89 1.95 2ct2A12 ILE 54 HG12 -0.01 -0.06 -0.04 -0.04 1.49 1.35 2ct2A12 ILE 54 HG13 -0.01 0.03 -0.22 -0.04 1.21 0.98 2ct2A12 ILE 54 HG23 -0.01 -0.02 0.13 -0.04 0.93 0.99 2ct2A12 ILE 54 HD13 -0.00 0.01 0.03 -0.04 0.88 0.88 2ct2A12 ASN 55 H -0.01 -0.16 0.23 -0.55 8.53 8.04 2ct2A12 ASN 55 HA -0.01 0.29 0.82 -0.75 4.76 5.10 2ct2A12 ASN 55 HB2 -0.01 -0.00 -0.04 -0.04 2.88 2.79 2ct2A12 ASN 55 HB3 -0.01 0.09 -0.12 -0.04 2.79 2.72 2ct2A12 ASN 55 HD21 -0.01 0.01 0.00 -0.04 7.03 7.00 2ct2A12 ASN 55 HD22 -0.00 0.07 -0.05 -0.04 7.74 7.71 2ct2A12 GLY 56 H -0.02 -0.04 0.22 -0.55 8.43 8.05 2ct2A12 GLY 56 HA2 -0.05 0.09 1.04 -0.51 4.01 4.58 2ct2A12 GLY 56 HA3 -0.04 -0.00 0.33 -0.51 4.01 3.79 2ct2A12 VAL 57 H -0.07 -0.03 0.24 -0.55 8.24 7.82 2ct2A12 VAL 57 HA -0.04 0.27 0.71 -0.75 4.13 4.32 2ct2A12 VAL 57 HB -0.06 -0.11 0.15 -0.04 2.12 2.07 2ct2A12 VAL 57 HG13 -0.03 0.01 -0.22 -0.04 0.97 0.68 2ct2A12 VAL 57 HG23 -0.04 0.03 -0.07 -0.04 0.95 0.84 2ct2A12 ARG 58 H -0.04 0.28 0.07 -0.55 8.46 8.22 2ct2A12 ARG 58 HA -0.03 0.05 0.36 -0.75 4.34 3.97 2ct2A12 ARG 58 HB2 -0.02 0.02 -0.04 -0.04 1.90 1.81 2ct2A12 ARG 58 HB3 -0.04 0.05 0.08 -0.04 1.80 1.85 2ct2A12 ARG 58 HG2 -0.04 -0.01 -0.45 -0.04 1.67 1.13 2ct2A12 ARG 58 HG3 -0.02 -0.01 -0.24 -0.04 1.67 1.36 2ct2A12 ARG 58 HD2 -0.03 0.01 -0.08 -0.04 3.22 3.09 2ct2A12 ARG 58 HD3 -0.02 0.05 -0.10 -0.04 3.22 3.11 2ct2A12 CYS 59 H -0.01 0.30 0.06 -0.55 8.50 8.30 2ct2A12 CYS 59 HA -0.10 0.21 0.51 -0.75 4.58 4.45 2ct2A12 CYS 59 HB2 0.05 0.19 0.18 -0.04 2.97 3.35 2ct2A12 CYS 59 HB3 0.08 -0.31 0.28 -0.04 2.97 2.99 2ct2A12 PRO 60 HA -0.13 0.14 0.32 -0.51 4.44 4.25 2ct2A12 PRO 60 HB2 -0.33 0.07 0.07 -0.04 2.28 2.05 2ct2A12 PRO 60 HB3 -0.20 0.07 0.09 -0.04 2.02 1.93 2ct2A12 PRO 60 HG2 -1.12 0.01 -0.05 -0.04 2.03 0.84 2ct2A12 PRO 60 HG3 -0.36 0.06 0.03 -0.04 2.03 1.72 2ct2A12 PRO 60 HD2 -0.39 -0.02 0.19 -0.04 3.68 3.42 2ct2A12 PRO 60 HD3 -0.21 0.37 0.27 -0.04 3.65 4.04 2ct2A12 PHE 61 H -0.16 -0.20 -0.86 -0.55 8.34 6.57 2ct2A12 PHE 61 HA -0.08 0.29 0.83 -0.75 4.62 4.91 2ct2A12 PHE 61 HB2 -0.17 -0.17 0.06 -0.04 3.15 2.83 2ct2A12 PHE 61 HB3 -0.61 0.09 -0.02 -0.04 3.06 2.47 2ct2A12 PHE 61 HD2 -0.16 0.02 -0.07 -0.04 7.28 7.03 2ct2A12 PHE 61 HE2 -0.05 0.06 -0.10 -0.04 7.38 7.25 2ct2A12 PHE 61 HZ -0.04 -0.08 -0.32 -0.04 7.32 6.84 2ct2A12 CYS 62 H 0.25 -0.13 0.06 -0.55 8.50 8.14 2ct2A12 CYS 62 HA 0.16 0.30 0.84 -0.75 4.58 5.13 2ct2A12 CYS 62 HB2 0.10 0.09 0.05 -0.04 2.97 3.17 2ct2A12 CYS 62 HB3 0.24 0.04 -0.01 -0.04 2.97 3.19 2ct2A12 SER 63 H 0.06 0.14 0.11 -0.55 8.46 8.24 2ct2A12 SER 63 HA 0.00 0.11 0.25 -0.75 4.49 4.11 2ct2A12 SER 63 HB2 0.01 -0.05 0.07 -0.04 3.95 3.94 2ct2A12 SER 63 HB3 0.02 0.01 -0.40 -0.04 3.93 3.52 2ct2A12 LYS 64 H 0.05 -0.06 -0.05 -0.55 8.42 7.81 2ct2A12 LYS 64 HA 0.02 0.24 0.88 -0.75 4.32 4.71 2ct2A12 LYS 64 HB2 0.05 -0.17 0.03 -0.04 1.87 1.75 2ct2A12 LYS 64 HB3 0.04 0.11 -0.10 -0.04 1.79 1.80 2ct2A12 LYS 64 HG2 0.03 0.09 -0.10 -0.04 1.46 1.44 2ct2A12 LYS 64 HG3 0.05 0.06 -0.35 -0.04 1.46 1.18 2ct2A12 LYS 64 HD2 0.03 0.05 -0.04 -0.04 1.69 1.69 2ct2A12 LYS 64 HD3 0.04 -0.12 -0.04 -0.04 1.68 1.51 2ct2A12 LYS 64 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 2ct2A12 LYS 64 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 2ct2A12 ILE 65 H 0.00 0.23 0.09 -0.55 8.25 8.02 2ct2A12 ILE 65 HA -0.03 0.14 0.33 -0.75 4.18 3.86 2ct2A12 ILE 65 HB -0.01 0.08 0.07 -0.04 1.89 1.99 2ct2A12 ILE 65 HG12 -0.00 0.05 0.02 -0.04 1.49 1.51 2ct2A12 ILE 65 HG13 -0.01 0.05 -0.02 -0.04 1.21 1.19 2ct2A12 ILE 65 HG23 -0.03 -0.03 -0.15 -0.04 0.93 0.68 2ct2A12 ILE 65 HD13 -0.02 0.01 -0.24 -0.04 0.88 0.59 2ct2A12 THR 66 H -0.09 0.38 0.33 -0.55 8.28 8.35 2ct2A12 THR 66 HA -0.32 0.09 0.52 -0.75 4.39 3.93 2ct2A12 THR 66 HB -0.22 -0.12 0.17 -0.04 4.32 4.10 2ct2A12 THR 66 HG23 -0.67 -0.01 0.10 -0.04 1.22 0.60 2ct2A12 ARG 67 H -0.10 -0.18 0.01 -0.55 8.46 7.64 2ct2A12 ARG 67 HA -0.04 -0.02 0.20 -0.75 4.34 3.73 2ct2A12 ARG 67 HB2 0.02 0.24 -0.39 -0.04 1.90 1.73 2ct2A12 ARG 67 HB3 0.03 0.02 0.24 -0.04 1.80 2.05 2ct2A12 ARG 67 HG2 -0.01 -0.13 -0.13 -0.04 1.67 1.37 2ct2A12 ARG 67 HG3 0.02 0.06 -0.09 -0.04 1.67 1.62 2ct2A12 ARG 67 HD2 0.00 -0.00 -0.08 -0.04 3.22 3.10 2ct2A12 ARG 67 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 2ct2A12 ILE 68 H -0.08 -0.01 0.14 -0.55 8.25 7.75 2ct2A12 ILE 68 HA 0.00 0.22 0.93 -0.75 4.18 4.58 2ct2A12 ILE 68 HB -0.01 0.01 0.05 -0.04 1.89 1.90 2ct2A12 ILE 68 HG12 -0.18 -0.06 -0.06 -0.04 1.49 1.15 2ct2A12 ILE 68 HG13 -0.08 -0.06 0.17 -0.04 1.21 1.20 2ct2A12 ILE 68 HG23 -0.01 0.05 -0.22 -0.04 0.93 0.71 2ct2A12 ILE 68 HD13 -0.04 0.01 -0.05 -0.04 0.88 0.77 2ct2A12 THR 69 H 0.01 0.18 0.10 -0.55 8.28 8.02 2ct2A12 THR 69 HA -0.01 0.29 0.77 -0.75 4.39 4.69 2ct2A12 THR 69 HB 0.00 0.02 0.06 -0.04 4.32 4.36 2ct2A12 THR 69 HG23 0.01 -0.01 0.00 -0.04 1.22 1.18 2ct2A12 SER 70 H -0.00 0.16 -0.48 -0.55 8.46 7.59 2ct2A12 SER 70 HA 0.00 0.15 0.41 -0.75 4.49 4.29 2ct2A12 SER 70 HB2 0.00 0.30 0.08 -0.04 3.95 4.29 2ct2A12 SER 70 HB3 0.01 -0.04 -0.15 -0.04 3.93 3.71 2ct2A12 LEU 71 H 0.00 0.23 0.10 -0.55 8.37 8.16 2ct2A12 LEU 71 HA 0.00 0.10 0.37 -0.75 4.35 4.06 2ct2A12 LEU 71 HB2 0.00 -0.01 0.08 -0.04 1.64 1.67 2ct2A12 LEU 71 HB3 0.00 0.04 -0.02 -0.04 1.64 1.62 2ct2A12 LEU 71 HG 0.00 0.00 0.01 -0.04 1.64 1.62 2ct2A12 LEU 71 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 2ct2A12 LEU 71 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 2ct2A12 THR 72 H 0.01 0.02 -0.19 -0.55 8.28 7.57 2ct2A12 THR 72 HA 0.01 0.15 0.44 -0.75 4.39 4.23 2ct2A12 THR 72 HB 0.00 -0.03 0.02 -0.04 4.32 4.27 2ct2A12 THR 72 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.08 2ct2A12 GLN 73 H 0.01 -0.10 -0.58 -0.55 8.47 7.26 2ct2A12 GLN 73 HA 0.03 0.04 0.34 -0.75 4.36 4.01 2ct2A12 GLN 73 HB2 0.02 -0.10 0.08 -0.04 2.15 2.10 2ct2A12 GLN 73 HB3 0.03 -0.04 0.08 -0.04 2.02 2.06 2ct2A12 GLN 73 HG2 0.03 0.05 0.02 -0.04 2.40 2.45 2ct2A12 GLN 73 HG3 0.02 -0.12 0.01 -0.04 2.39 2.26 2ct2A12 GLN 73 HE21 0.06 0.07 -0.06 -0.04 6.97 7.01 2ct2A12 GLN 73 HE22 0.10 0.03 -0.08 -0.04 7.69 7.69 2ct2A12 LEU 74 H 0.03 0.09 -0.14 -0.55 8.37 7.81 2ct2A12 LEU 74 HA 0.28 0.01 0.27 -0.75 4.35 4.15 2ct2A12 LEU 74 HB2 0.07 0.10 0.22 -0.04 1.64 1.99 2ct2A12 LEU 74 HB3 -0.03 -0.14 0.10 -0.04 1.64 1.53 2ct2A12 LEU 74 HG 0.01 0.01 -0.05 -0.04 1.64 1.57 2ct2A12 LEU 74 HD13 0.02 0.07 -0.36 -0.04 0.93 0.62 2ct2A12 LEU 74 HD23 -0.01 -0.07 -0.08 -0.04 0.89 0.70 2ct2A12 THR 75 H 0.16 0.08 0.13 -0.55 8.28 8.10 2ct2A12 THR 75 HA 0.02 0.11 0.67 -0.75 4.39 4.44 2ct2A12 THR 75 HB 0.05 -0.00 -0.10 -0.04 4.32 4.23 2ct2A12 THR 75 HG23 -0.01 -0.03 0.00 -0.04 1.22 1.15 2ct2A12 ASP 76 H -0.00 0.14 0.20 -0.55 8.40 8.19 2ct2A12 ASP 76 HA -0.03 0.10 0.61 -0.75 4.63 4.56 2ct2A12 ASP 76 HB2 -0.02 -0.02 0.11 -0.04 2.71 2.74 2ct2A12 ASP 76 HB3 -0.03 -0.06 0.09 -0.04 2.70 2.66 2ct2A12 ASN 77 H -0.08 0.44 0.05 -0.55 8.53 8.39 2ct2A12 ASN 77 HA -0.07 0.23 0.84 -0.75 4.76 5.00 2ct2A12 ASN 77 HB2 -0.10 0.09 -0.40 -0.04 2.88 2.43 2ct2A12 ASN 77 HB3 -0.25 -0.03 -0.34 -0.04 2.79 2.12 2ct2A12 ASN 77 HD21 -0.05 0.12 -0.07 -0.04 7.03 6.99 2ct2A12 ASN 77 HD22 -0.04 0.02 -0.08 -0.04 7.74 7.60 2ct2A12 LEU 78 H -0.05 0.28 -0.14 -0.55 8.37 7.92 2ct2A12 LEU 78 HA -0.05 0.16 0.57 -0.75 4.35 4.27 2ct2A12 LEU 78 HB2 -0.02 0.02 0.17 -0.04 1.64 1.77 2ct2A12 LEU 78 HB3 -0.03 0.05 0.07 -0.04 1.64 1.69 2ct2A12 LEU 78 HG -0.01 0.05 -0.02 -0.04 1.64 1.61 2ct2A12 LEU 78 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 2ct2A12 LEU 78 HD23 -0.02 -0.03 -0.25 -0.04 0.89 0.54 2ct2A12 THR 79 H -0.05 0.07 -0.72 -0.55 8.28 7.03 2ct2A12 THR 79 HA -0.01 0.13 0.51 -0.75 4.39 4.26 2ct2A12 THR 79 HB -0.02 0.01 0.01 -0.04 4.32 4.29 2ct2A12 THR 79 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.03 2ct2A12 VAL 80 H -0.05 0.20 -0.27 -0.55 8.24 7.57 2ct2A12 VAL 80 HA 0.07 0.12 0.48 -0.75 4.13 4.05 2ct2A12 VAL 80 HB 0.34 0.08 0.09 -0.04 2.12 2.59 2ct2A12 VAL 80 HG13 0.05 -0.03 -0.19 -0.04 0.97 0.76 2ct2A12 VAL 80 HG23 -0.18 -0.05 0.05 -0.04 0.95 0.72 2ct2A12 LEU 81 H 0.01 -0.01 -0.40 -0.55 8.37 7.42 2ct2A12 LEU 81 HA 0.05 0.18 0.58 -0.75 4.35 4.40 2ct2A12 LEU 81 HB2 0.01 0.06 0.06 -0.04 1.64 1.73 2ct2A12 LEU 81 HB3 0.02 -0.02 0.04 -0.04 1.64 1.65 2ct2A12 LEU 81 HG -0.00 -0.08 0.03 -0.04 1.64 1.54 2ct2A12 LEU 81 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 2ct2A12 LEU 81 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.83 2ct2A12 LYS 82 H 0.01 0.12 -0.19 -0.55 8.42 7.80 2ct2A12 LYS 82 HA 0.01 -0.04 0.37 -0.75 4.32 3.90 2ct2A12 LYS 82 HB2 0.00 0.06 0.13 -0.04 1.87 2.02 2ct2A12 LYS 82 HB3 0.01 0.10 0.02 -0.04 1.79 1.89 2ct2A12 LYS 82 HG2 0.00 0.00 0.00 -0.04 1.46 1.43 2ct2A12 LYS 82 HG3 0.01 -0.14 -0.02 -0.04 1.46 1.26 2ct2A12 LYS 82 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 2ct2A12 LYS 82 HD3 0.00 0.02 0.06 -0.04 1.68 1.72 2ct2A12 LYS 82 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 2ct2A12 LYS 82 HE3 -0.00 0.03 0.02 -0.04 2.99 3.00 2ct2A12 SER 83 H 0.01 0.05 0.16 -0.55 8.46 8.14 2ct2A12 SER 83 HA 0.01 0.09 0.36 -0.75 4.49 4.20 2ct2A12 SER 83 HB2 0.01 -0.01 0.14 -0.04 3.95 4.05 2ct2A12 SER 83 HB3 0.01 -0.12 0.07 -0.04 3.93 3.85 2ct2A12 GLY 84 H 0.01 -0.10 -0.34 -0.55 8.43 7.45 2ct2A12 GLY 84 HA2 0.01 -0.03 0.31 -0.51 4.01 3.80 2ct2A12 GLY 84 HA3 0.01 0.19 0.53 -0.51 4.01 4.23 2ct2A12 PRO 85 HA 0.00 0.04 0.43 -0.51 4.44 4.40 2ct2A12 PRO 85 HB2 0.00 -0.06 -0.03 -0.04 2.28 2.15 2ct2A12 PRO 85 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 2ct2A12 PRO 85 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 2ct2A12 PRO 85 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 2ct2A12 PRO 85 HD2 0.01 0.14 0.19 -0.04 3.68 3.98 2ct2A12 PRO 85 HD3 0.00 0.08 0.14 -0.04 3.65 3.84 2ct2A12 SER 86 H 0.00 0.15 0.09 -0.55 8.46 8.16 2ct2A12 SER 86 HA 0.00 0.21 0.85 -0.75 4.49 4.80 2ct2A12 SER 86 HB2 0.00 -0.02 0.21 -0.04 3.95 4.10 2ct2A12 SER 86 HB3 0.00 0.13 -0.05 -0.04 3.93 3.97 2ct2A12 SER 87 H 0.00 0.16 -0.21 -0.55 8.46 7.86 2ct2A12 SER 87 HA 0.00 0.26 0.84 -0.75 4.49 4.84 2ct2A12 SER 87 HB2 0.00 0.05 0.18 -0.04 3.95 4.14 2ct2A12 SER 87 HB3 0.00 -0.00 0.02 -0.04 3.93 3.91 2ct2A12 GLY 88 H 0.00 0.18 -0.52 -0.55 8.43 7.55 2ct2A12 GLY 88 HA2 0.00 0.06 0.12 -0.51 4.01 3.68 2ct2A12 GLY 88 HA3 0.00 0.15 0.27 -0.51 4.01 3.92