============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 47 1.040 1.639 17.972 -18.325 -99.200 -91.000 TRP6 47 1.020 2.393 18.755 -16.185 -99.200 -91.000 HIS 51 0.900 -6.382 10.226 -7.737 -99.200 -91.000 PHE 54 1.000 -2.565 0.465 -9.907 -99.200 -91.000 PHE 75 1.000 -0.824 22.312 -0.246 -99.200 -91.000 TYR 86 0.840 2.066 21.786 1.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ot2A12 MET 1 HA 0.00 -0.11 0.24 -0.75 4.52 3.90 2ot2A12 MET 1 HB2 -0.18 0.02 0.07 -0.04 2.15 2.01 2ot2A12 MET 1 HB3 -0.21 -0.01 -0.05 -0.04 2.03 1.72 2ot2A12 MET 1 HG2 -0.00 0.02 0.03 -0.04 2.63 2.63 2ot2A12 MET 1 HG3 -0.02 0.01 -0.01 -0.04 2.56 2.51 2ot2A12 MET 1 HE3 0.10 0.01 -0.02 -0.04 2.10 2.15 2ot2A12 CYS 2 H 0.03 0.08 0.14 -0.55 8.50 8.20 2ot2A12 CYS 2 HA 0.02 0.08 0.78 -0.75 4.58 4.70 2ot2A12 CYS 2 HB2 0.05 -0.05 0.06 -0.04 2.97 2.99 2ot2A12 CYS 2 HB3 0.03 -0.02 0.08 -0.04 2.97 3.02 2ot2A12 ILE 3 H 0.03 0.09 0.17 -0.55 8.25 7.99 2ot2A12 ILE 3 HA 0.05 0.07 0.30 -0.75 4.18 3.84 2ot2A12 ILE 3 HB 0.06 0.08 0.13 -0.04 1.89 2.11 2ot2A12 ILE 3 HG12 0.06 -0.07 -0.41 -0.04 1.49 1.03 2ot2A12 ILE 3 HG13 0.08 -0.04 -0.08 -0.04 1.21 1.13 2ot2A12 ILE 3 HG23 0.04 0.01 0.04 -0.04 0.93 0.98 2ot2A12 ILE 3 HD13 0.04 0.01 -0.07 -0.04 0.88 0.82 2ot2A12 GLY 4 H -0.01 0.09 -0.32 -0.55 8.43 7.64 2ot2A12 GLY 4 HA2 0.06 0.25 0.68 -0.51 4.01 4.49 2ot2A12 GLY 4 HA3 -0.23 0.03 0.30 -0.51 4.01 3.60 2ot2A12 VAL 5 H 0.13 0.63 0.16 -0.55 8.24 8.62 2ot2A12 VAL 5 HA 0.08 0.15 0.80 -0.75 4.13 4.40 2ot2A12 VAL 5 HB 0.08 -0.02 -0.06 -0.04 2.12 2.07 2ot2A12 VAL 5 HG13 0.08 0.06 -0.02 -0.04 0.97 1.06 2ot2A12 VAL 5 HG23 0.07 -0.04 -0.34 -0.04 0.95 0.61 2ot2A12 PRO 6 HA 0.15 0.12 0.91 -0.51 4.44 5.10 2ot2A12 PRO 6 HB2 0.28 -0.02 0.02 -0.04 2.28 2.52 2ot2A12 PRO 6 HB3 0.13 -0.03 0.07 -0.04 2.02 2.14 2ot2A12 PRO 6 HG2 0.14 0.03 -0.01 -0.04 2.03 2.15 2ot2A12 PRO 6 HG3 0.05 0.02 0.03 -0.04 2.03 2.09 2ot2A12 PRO 6 HD2 0.08 0.11 0.18 -0.04 3.68 4.01 2ot2A12 PRO 6 HD3 0.08 0.15 0.09 -0.04 3.65 3.93 2ot2A12 GLY 7 H 0.23 0.58 0.37 -0.55 8.43 9.07 2ot2A12 GLY 7 HA2 0.12 0.03 0.44 -0.51 4.01 4.09 2ot2A12 GLY 7 HA3 -0.00 0.07 0.29 -0.51 4.01 3.86 2ot2A12 GLN 8 H -0.42 0.52 0.29 -0.55 8.47 8.31 2ot2A12 GLN 8 HA -0.66 0.20 0.96 -0.75 4.36 4.12 2ot2A12 GLN 8 HB2 -2.27 -0.04 -0.06 -0.04 2.15 -0.26 2ot2A12 GLN 8 HB3 -0.72 -0.04 0.08 -0.04 2.02 1.30 2ot2A12 GLN 8 HG2 -0.44 0.06 -0.21 -0.04 2.40 1.76 2ot2A12 GLN 8 HG3 -0.93 0.10 -0.32 -0.04 2.39 1.19 2ot2A12 GLN 8 HE21 -0.15 0.58 0.10 -0.04 6.97 7.46 2ot2A12 GLN 8 HE22 0.03 -0.08 0.02 -0.04 7.69 7.62 2ot2A12 ILE 9 H -0.22 0.81 0.23 -0.55 8.25 8.51 2ot2A12 ILE 9 HA -0.11 -0.04 0.48 -0.75 4.18 3.76 2ot2A12 ILE 9 HB -0.08 0.14 0.17 -0.04 1.89 2.07 2ot2A12 ILE 9 HG12 -0.05 -0.08 -0.15 -0.04 1.49 1.16 2ot2A12 ILE 9 HG13 -0.06 0.06 -0.09 -0.04 1.21 1.08 2ot2A12 ILE 9 HG23 -0.05 -0.03 -0.32 -0.04 0.93 0.49 2ot2A12 ILE 9 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.70 2ot2A12 ARG 10 H -0.09 0.38 0.34 -0.55 8.46 8.54 2ot2A12 ARG 10 HA -0.09 0.14 0.85 -0.75 4.34 4.49 2ot2A12 ARG 10 HB2 -0.08 0.06 0.11 -0.04 1.90 1.95 2ot2A12 ARG 10 HB3 -0.07 -0.00 0.13 -0.04 1.80 1.82 2ot2A12 ARG 10 HG2 -0.14 0.06 -0.20 -0.04 1.67 1.36 2ot2A12 ARG 10 HG3 -0.16 0.05 -0.12 -0.04 1.67 1.40 2ot2A12 ARG 10 HD2 -0.07 0.01 0.01 -0.04 3.22 3.12 2ot2A12 ARG 10 HD3 -0.12 -0.01 -0.04 -0.04 3.22 3.02 2ot2A12 THR 11 H -0.06 0.16 0.20 -0.55 8.28 8.04 2ot2A12 THR 11 HA -0.03 0.17 0.51 -0.75 4.39 4.28 2ot2A12 THR 11 HB -0.03 -0.10 -0.07 -0.04 4.32 4.08 2ot2A12 THR 11 HG23 -0.03 0.04 0.03 -0.04 1.22 1.22 2ot2A12 ILE 12 H -0.03 0.39 0.16 -0.55 8.25 8.23 2ot2A12 ILE 12 HA -0.03 0.08 0.85 -0.75 4.18 4.33 2ot2A12 ILE 12 HB -0.02 0.04 0.02 -0.04 1.89 1.89 2ot2A12 ILE 12 HG12 -0.03 0.03 -0.13 -0.04 1.49 1.31 2ot2A12 ILE 12 HG13 -0.03 -0.10 -0.53 -0.04 1.21 0.51 2ot2A12 ILE 12 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.79 2ot2A12 ILE 12 HD13 -0.02 0.02 -0.12 -0.04 0.88 0.72 2ot2A12 ASP 13 H -0.02 0.62 0.31 -0.55 8.40 8.76 2ot2A12 ASP 13 HA -0.02 0.20 0.73 -0.75 4.63 4.79 2ot2A12 ASP 13 HB2 -0.02 -0.00 -0.09 -0.04 2.71 2.55 2ot2A12 ASP 13 HB3 -0.03 -0.06 0.03 -0.04 2.70 2.61 2ot2A12 GLY 14 H -0.02 0.05 0.05 -0.55 8.43 7.97 2ot2A12 GLY 14 HA2 -0.01 0.12 0.35 -0.51 4.01 3.96 2ot2A12 GLY 14 HA3 -0.01 0.11 0.50 -0.51 4.01 4.09 2ot2A12 ASN 15 H -0.01 0.17 0.12 -0.55 8.53 8.26 2ot2A12 ASN 15 HA -0.01 0.13 0.47 -0.75 4.76 4.60 2ot2A12 ASN 15 HB2 0.00 0.13 -0.05 -0.04 2.88 2.92 2ot2A12 ASN 15 HB3 -0.00 0.03 0.06 -0.04 2.79 2.84 2ot2A12 ASN 15 HD21 0.00 0.00 0.07 -0.04 7.03 7.06 2ot2A12 ASN 15 HD22 0.02 0.15 -0.22 -0.04 7.74 7.65 2ot2A12 GLN 16 H -0.02 0.14 0.25 -0.55 8.47 8.29 2ot2A12 GLN 16 HA -0.05 0.13 0.75 -0.75 4.36 4.43 2ot2A12 GLN 16 HB2 -0.04 -0.06 0.05 -0.04 2.15 2.05 2ot2A12 GLN 16 HB3 -0.07 0.18 0.13 -0.04 2.02 2.22 2ot2A12 GLN 16 HG2 -0.08 0.01 0.12 -0.04 2.40 2.41 2ot2A12 GLN 16 HG3 -0.04 -0.11 -0.25 -0.04 2.39 1.94 2ot2A12 GLN 16 HE21 -0.12 -0.05 0.02 -0.04 6.97 6.78 2ot2A12 GLN 16 HE22 -0.10 0.06 -0.03 -0.04 7.69 7.58 2ot2A12 ALA 17 H -0.05 0.81 0.39 -0.55 8.40 9.00 2ot2A12 ALA 17 HA -0.04 0.06 0.88 -0.75 4.34 4.48 2ot2A12 ALA 17 HB3 -0.03 0.03 -0.11 -0.04 1.41 1.26 2ot2A12 LYS 18 H -0.04 0.64 0.13 -0.55 8.42 8.59 2ot2A12 LYS 18 HA -0.04 0.33 0.83 -0.75 4.32 4.69 2ot2A12 LYS 18 HB2 -0.04 -0.05 0.09 -0.04 1.87 1.83 2ot2A12 LYS 18 HB3 -0.04 0.02 -0.07 -0.04 1.79 1.66 2ot2A12 LYS 18 HG2 -0.03 0.04 -0.25 -0.04 1.46 1.18 2ot2A12 LYS 18 HG3 -0.03 -0.09 -0.35 -0.04 1.46 0.94 2ot2A12 LYS 18 HD2 -0.03 0.00 -0.12 -0.04 1.69 1.50 2ot2A12 LYS 18 HD3 -0.03 0.03 -0.13 -0.04 1.68 1.51 2ot2A12 LYS 18 HE2 -0.03 0.00 -0.12 -0.04 2.99 2.80 2ot2A12 LYS 18 HE3 -0.03 -0.03 -0.15 -0.04 2.99 2.74 2ot2A12 VAL 19 H -0.04 0.47 0.07 -0.55 8.24 8.20 2ot2A12 VAL 19 HA -0.09 0.05 0.52 -0.75 4.13 3.86 2ot2A12 VAL 19 HB -0.04 -0.04 -0.16 -0.04 2.12 1.85 2ot2A12 VAL 19 HG13 -0.01 0.05 -0.13 -0.04 0.97 0.83 2ot2A12 VAL 19 HG23 -0.05 0.02 -0.50 -0.04 0.95 0.38 2ot2A12 ASP 20 H -0.14 0.78 0.28 -0.55 8.40 8.76 2ot2A12 ASP 20 HA -0.05 0.14 0.56 -0.75 4.63 4.52 2ot2A12 ASP 20 HB2 -0.10 0.05 0.06 -0.04 2.71 2.68 2ot2A12 ASP 20 HB3 -0.18 -0.02 0.20 -0.04 2.70 2.67 2ot2A12 VAL 21 H -0.01 0.70 0.10 -0.55 8.24 8.48 2ot2A12 VAL 21 HA 0.03 0.18 0.60 -0.75 4.13 4.19 2ot2A12 VAL 21 HB 0.03 0.01 0.14 -0.04 2.12 2.26 2ot2A12 VAL 21 HG13 0.07 0.04 -0.06 -0.04 0.97 0.98 2ot2A12 VAL 21 HG23 0.02 0.02 -0.13 -0.04 0.95 0.82 2ot2A12 CYS 22 H -0.00 0.40 -0.30 -0.55 8.50 8.05 2ot2A12 CYS 22 HA 0.06 -0.01 0.22 -0.75 4.58 4.09 2ot2A12 CYS 22 HB2 0.11 0.13 -0.09 -0.04 2.97 3.08 2ot2A12 CYS 22 HB3 0.12 -0.00 0.14 -0.04 2.97 3.18 2ot2A12 GLY 23 H 0.01 -0.05 -0.46 -0.55 8.43 7.38 2ot2A12 GLY 23 HA2 0.02 0.03 0.22 -0.51 4.01 3.77 2ot2A12 GLY 23 HA3 0.03 0.16 0.48 -0.51 4.01 4.16 2ot2A12 ILE 24 H 0.01 0.29 -0.02 -0.55 8.25 7.98 2ot2A12 ILE 24 HA -0.01 0.15 0.80 -0.75 4.18 4.37 2ot2A12 ILE 24 HB 0.01 0.02 -0.03 -0.04 1.89 1.85 2ot2A12 ILE 24 HG12 0.02 -0.08 -0.34 -0.04 1.49 1.05 2ot2A12 ILE 24 HG13 0.01 0.02 -0.09 -0.04 1.21 1.12 2ot2A12 ILE 24 HG23 -0.00 0.06 0.02 -0.04 0.93 0.97 2ot2A12 ILE 24 HD13 0.01 0.05 -0.07 -0.04 0.88 0.82 2ot2A12 GLN 25 H -0.02 0.15 0.12 -0.55 8.47 8.18 2ot2A12 GLN 25 HA -0.03 0.20 0.65 -0.75 4.36 4.42 2ot2A12 GLN 25 HB2 -0.02 -0.01 0.03 -0.04 2.15 2.11 2ot2A12 GLN 25 HB3 -0.03 -0.02 -0.17 -0.04 2.02 1.76 2ot2A12 GLN 25 HG2 -0.05 0.04 -0.28 -0.04 2.40 2.07 2ot2A12 GLN 25 HG3 -0.04 -0.04 -0.06 -0.04 2.39 2.21 2ot2A12 GLN 25 HE21 -0.05 0.38 0.03 -0.04 6.97 7.29 2ot2A12 GLN 25 HE22 -0.04 -0.02 -0.14 -0.04 7.69 7.45 2ot2A12 ARG 26 H -0.02 0.71 0.25 -0.55 8.46 8.84 2ot2A12 ARG 26 HA -0.01 0.08 0.63 -0.75 4.34 4.28 2ot2A12 ARG 26 HB2 -0.00 0.00 0.03 -0.04 1.90 1.89 2ot2A12 ARG 26 HB3 -0.00 0.07 -0.03 -0.04 1.80 1.80 2ot2A12 ARG 26 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.59 2ot2A12 ARG 26 HG3 0.00 0.02 0.06 -0.04 1.67 1.71 2ot2A12 ARG 26 HD2 0.00 -0.00 -0.79 -0.04 3.22 2.39 2ot2A12 ARG 26 HD3 0.02 -0.01 -0.11 -0.04 3.22 3.07 2ot2A12 ASP 27 H -0.02 0.14 0.12 -0.55 8.40 8.09 2ot2A12 ASP 27 HA -0.04 0.19 0.73 -0.75 4.63 4.75 2ot2A12 ASP 27 HB2 -0.03 -0.02 0.07 -0.04 2.71 2.68 2ot2A12 ASP 27 HB3 -0.04 0.00 0.11 -0.04 2.70 2.73 2ot2A12 VAL 28 H -0.06 0.63 0.44 -0.55 8.24 8.69 2ot2A12 VAL 28 HA -0.13 0.27 0.68 -0.75 4.13 4.19 2ot2A12 VAL 28 HB -0.05 -0.01 -0.28 -0.04 2.12 1.74 2ot2A12 VAL 28 HG13 -0.01 0.01 -0.36 -0.04 0.97 0.57 2ot2A12 VAL 28 HG23 -0.03 -0.03 -0.21 -0.04 0.95 0.64 2ot2A12 ASP 29 H -0.34 0.76 0.42 -0.55 8.40 8.70 2ot2A12 ASP 29 HA -0.15 0.07 0.92 -0.75 4.63 4.72 2ot2A12 ASP 29 HB2 -0.52 0.07 0.15 -0.04 2.71 2.37 2ot2A12 ASP 29 HB3 -1.10 0.06 0.26 -0.04 2.70 1.88 2ot2A12 LEU 30 H -0.03 0.62 0.36 -0.55 8.37 8.77 2ot2A12 LEU 30 HA 0.04 0.16 0.71 -0.75 4.35 4.51 2ot2A12 LEU 30 HB2 -0.01 -0.01 -0.32 -0.04 1.64 1.27 2ot2A12 LEU 30 HB3 0.01 -0.02 -0.14 -0.04 1.64 1.45 2ot2A12 LEU 30 HG 0.01 0.05 -0.15 -0.04 1.64 1.51 2ot2A12 LEU 30 HD13 -0.02 0.01 -0.45 -0.04 0.93 0.42 2ot2A12 LEU 30 HD23 -0.01 0.03 -0.24 -0.04 0.89 0.63 2ot2A12 THR 31 H 0.09 0.13 0.02 -0.55 8.28 7.97 2ot2A12 THR 31 HA 0.05 0.06 0.46 -0.75 4.39 4.21 2ot2A12 THR 31 HB 0.08 0.08 0.04 -0.04 4.32 4.48 2ot2A12 THR 31 HG23 0.07 0.01 0.09 -0.04 1.22 1.35 2ot2A12 LEU 32 H 0.13 0.05 -0.31 -0.55 8.37 7.69 2ot2A12 LEU 32 HA 0.03 0.10 0.35 -0.75 4.35 4.08 2ot2A12 LEU 32 HB2 0.07 0.20 0.04 -0.04 1.64 1.91 2ot2A12 LEU 32 HB3 0.02 0.05 0.10 -0.04 1.64 1.77 2ot2A12 LEU 32 HG 0.14 -0.15 -0.01 -0.04 1.64 1.58 2ot2A12 LEU 32 HD13 -0.05 0.04 -0.05 -0.04 0.93 0.83 2ot2A12 LEU 32 HD23 -0.04 -0.00 -0.06 -0.04 0.89 0.75 2ot2A12 VAL 33 H 0.04 0.19 -0.35 -0.55 8.24 7.57 2ot2A12 VAL 33 HA 0.02 0.16 0.82 -0.75 4.13 4.37 2ot2A12 VAL 33 HB 0.02 -0.02 0.03 -0.04 2.12 2.10 2ot2A12 VAL 33 HG13 0.02 0.00 -0.37 -0.04 0.97 0.59 2ot2A12 VAL 33 HG23 0.03 0.00 -0.12 -0.04 0.95 0.82 2ot2A12 GLY 34 H 0.02 0.37 0.12 -0.55 8.43 8.39 2ot2A12 GLY 34 HA2 0.01 -0.04 0.41 -0.51 4.01 3.89 2ot2A12 GLY 34 HA3 0.01 0.15 0.59 -0.51 4.01 4.25 2ot2A12 SER 35 H 0.01 0.16 0.15 -0.55 8.46 8.23 2ot2A12 SER 35 HA -0.00 0.01 0.28 -0.75 4.49 4.03 2ot2A12 SER 35 HB2 -0.00 0.03 0.06 -0.04 3.95 4.00 2ot2A12 SER 35 HB3 -0.01 -0.06 0.09 -0.04 3.93 3.92 2ot2A12 CYS 36 H 0.00 0.14 -0.32 -0.55 8.50 7.78 2ot2A12 CYS 36 HA 0.00 0.06 0.96 -0.75 4.58 4.84 2ot2A12 CYS 36 HB2 0.00 -0.01 -0.04 -0.04 2.97 2.88 2ot2A12 CYS 36 HB3 0.00 0.06 -0.09 -0.04 2.97 2.91 2ot2A12 ASP 37 H 0.00 0.66 0.26 -0.55 8.40 8.78 2ot2A12 ASP 37 HA 0.01 0.13 0.58 -0.75 4.63 4.60 2ot2A12 ASP 37 HB2 0.01 0.07 0.03 -0.04 2.71 2.78 2ot2A12 ASP 37 HB3 0.01 0.02 0.06 -0.04 2.70 2.74 2ot2A12 GLU 38 H 0.01 0.18 0.16 -0.55 8.60 8.40 2ot2A12 GLU 38 HA 0.01 0.13 0.25 -0.75 4.29 3.92 2ot2A12 GLU 38 HB2 0.01 0.03 0.15 -0.04 2.09 2.24 2ot2A12 GLU 38 HB3 0.01 -0.02 0.08 -0.04 1.99 2.01 2ot2A12 GLU 38 HG2 0.01 -0.00 0.02 -0.04 2.34 2.32 2ot2A12 GLU 38 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 2ot2A12 ASN 39 H 0.01 -0.01 -0.37 -0.55 8.53 7.62 2ot2A12 ASN 39 HA 0.01 0.08 0.39 -0.75 4.76 4.48 2ot2A12 ASN 39 HB2 0.01 -0.03 0.03 -0.04 2.88 2.84 2ot2A12 ASN 39 HB3 0.01 -0.04 -0.09 -0.04 2.79 2.63 2ot2A12 ASN 39 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 2ot2A12 ASN 39 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 2ot2A12 GLY 40 H 0.00 0.43 -0.35 -0.55 8.43 7.97 2ot2A12 GLY 40 HA2 0.00 0.02 0.24 -0.51 4.01 3.76 2ot2A12 GLY 40 HA3 0.00 0.13 0.71 -0.51 4.01 4.34 2ot2A12 GLN 41 H 0.00 0.23 0.14 -0.55 8.47 8.29 2ot2A12 GLN 41 HA 0.00 0.19 0.65 -0.75 4.36 4.44 2ot2A12 GLN 41 HB2 0.00 0.08 0.06 -0.04 2.15 2.25 2ot2A12 GLN 41 HB3 0.00 0.07 -0.21 -0.04 2.02 1.85 2ot2A12 GLN 41 HG2 0.01 -0.20 -0.09 -0.04 2.40 2.08 2ot2A12 GLN 41 HG3 0.00 0.08 -0.20 -0.04 2.39 2.24 2ot2A12 GLN 41 HE21 0.01 -0.16 -0.06 -0.04 6.97 6.72 2ot2A12 GLN 41 HE22 0.01 0.03 -0.05 -0.04 7.69 7.64 2ot2A12 PRO 42 HA -0.00 0.18 0.61 -0.51 4.44 4.72 2ot2A12 PRO 42 HB2 -0.01 -0.03 0.03 -0.04 2.28 2.22 2ot2A12 PRO 42 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 2ot2A12 PRO 42 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 2ot2A12 PRO 42 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 2ot2A12 PRO 42 HD2 -0.00 0.12 0.24 -0.04 3.68 4.00 2ot2A12 PRO 42 HD3 -0.00 0.17 0.15 -0.04 3.65 3.92 2ot2A12 ARG 43 H -0.01 0.57 0.26 -0.55 8.46 8.74 2ot2A12 ARG 43 HA 0.00 0.08 0.28 -0.75 4.34 3.94 2ot2A12 ARG 43 HB2 -0.01 -0.01 -0.03 -0.04 1.90 1.82 2ot2A12 ARG 43 HB3 0.00 -0.05 0.08 -0.04 1.80 1.79 2ot2A12 ARG 43 HG2 0.01 -0.07 -0.20 -0.04 1.67 1.36 2ot2A12 ARG 43 HG3 0.00 0.06 -0.53 -0.04 1.67 1.17 2ot2A12 ARG 43 HD2 0.01 -0.01 -0.15 -0.04 3.22 3.02 2ot2A12 ARG 43 HD3 0.01 -0.10 -0.10 -0.04 3.22 3.00 2ot2A12 VAL 44 H -0.02 0.31 -0.82 -0.55 8.24 7.16 2ot2A12 VAL 44 HA -0.05 -0.01 0.27 -0.75 4.13 3.59 2ot2A12 VAL 44 HB -0.02 0.05 0.01 -0.04 2.12 2.12 2ot2A12 VAL 44 HG13 -0.04 0.01 -0.14 -0.04 0.97 0.76 2ot2A12 VAL 44 HG23 -0.03 -0.04 -0.17 -0.04 0.95 0.68 2ot2A12 GLY 45 H -0.09 0.63 0.27 -0.55 8.43 8.69 2ot2A12 GLY 45 HA2 -0.11 0.00 0.36 -0.51 4.01 3.75 2ot2A12 GLY 45 HA3 -0.04 0.07 0.55 -0.51 4.01 4.09 2ot2A12 GLN 46 H -0.04 0.46 -0.36 -0.55 8.47 7.98 2ot2A12 GLN 46 HA 0.10 0.03 0.63 -0.75 4.36 4.36 2ot2A12 GLN 46 HB2 0.01 0.06 0.09 -0.04 2.15 2.28 2ot2A12 GLN 46 HB3 0.07 0.05 0.14 -0.04 2.02 2.24 2ot2A12 GLN 46 HG2 0.05 -0.03 -0.01 -0.04 2.40 2.37 2ot2A12 GLN 46 HG3 0.01 0.09 -0.11 -0.04 2.39 2.34 2ot2A12 GLN 46 HE21 0.03 0.03 -0.02 -0.04 6.97 6.97 2ot2A12 GLN 46 HE22 0.02 -0.10 0.02 -0.04 7.69 7.59 2ot2A12 TRP 47 H 0.32 0.21 0.26 -0.55 7.97 8.21 2ot2A12 TRP 47 HA 0.00 0.19 0.99 -0.75 4.62 5.05 2ot2A12 TRP 47 HB2 0.00 -0.06 -0.29 -0.04 3.23 2.84 2ot2A12 TRP 47 HB3 0.00 0.02 -0.09 -0.04 3.23 3.12 2ot2A12 TRP 47 HD1 0.00 -0.00 0.02 -0.04 7.22 7.19 2ot2A12 TRP 47 HE1 0.00 0.02 -0.02 -0.04 10.20 10.16 2ot2A12 TRP 47 HE3 0.00 0.06 -0.16 -0.04 7.59 7.46 2ot2A12 TRP 47 HZ2 0.00 0.02 -0.04 -0.04 7.44 7.38 2ot2A12 TRP 47 HZ3 0.01 0.07 -0.16 -0.04 7.13 7.00 2ot2A12 TRP 47 HH2 0.00 0.03 -0.06 -0.04 7.19 7.13 2ot2A12 VAL 48 H 0.20 0.76 0.35 -0.55 8.24 9.01 2ot2A12 VAL 48 HA 0.10 0.10 0.91 -0.75 4.13 4.48 2ot2A12 VAL 48 HB 0.04 0.05 -0.31 -0.04 2.12 1.86 2ot2A12 VAL 48 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.70 2ot2A12 VAL 48 HG23 0.03 0.03 -0.19 -0.04 0.95 0.78 2ot2A12 LEU 49 H 0.06 0.81 0.32 -0.55 8.37 9.01 2ot2A12 LEU 49 HA 0.10 0.08 0.78 -0.75 4.35 4.56 2ot2A12 LEU 49 HB2 0.05 -0.04 0.01 -0.04 1.64 1.62 2ot2A12 LEU 49 HB3 -0.00 -0.02 0.16 -0.04 1.64 1.73 2ot2A12 LEU 49 HG -0.09 0.01 -0.35 -0.04 1.64 1.17 2ot2A12 LEU 49 HD13 0.16 0.01 -0.18 -0.04 0.93 0.88 2ot2A12 LEU 49 HD23 0.00 0.00 -0.12 -0.04 0.89 0.73 2ot2A12 VAL 50 H 0.12 0.47 0.13 -0.55 8.24 8.40 2ot2A12 VAL 50 HA 0.04 0.14 1.07 -0.75 4.13 4.63 2ot2A12 VAL 50 HB 0.07 -0.03 -0.11 -0.04 2.12 2.02 2ot2A12 VAL 50 HG13 0.04 -0.02 -0.39 -0.04 0.97 0.56 2ot2A12 VAL 50 HG23 0.08 0.07 -0.05 -0.04 0.95 1.01 2ot2A12 HIS 51 H 0.15 0.61 0.34 -0.55 8.41 8.96 2ot2A12 HIS 51 HA 0.06 0.28 0.33 -0.75 4.63 4.55 2ot2A12 HIS 51 HB2 0.06 -0.02 -0.03 -0.04 3.26 3.23 2ot2A12 HIS 51 HB3 0.05 0.01 -0.00 -0.04 3.20 3.22 2ot2A12 HIS 51 HD2 0.02 0.00 -0.06 -0.04 6.97 6.89 2ot2A12 HIS 51 HE1 0.03 -0.01 -0.16 -0.04 7.75 7.57 2ot2A12 VAL 52 H 0.13 0.76 0.10 -0.55 8.24 8.68 2ot2A12 VAL 52 HA 0.11 -0.00 0.27 -0.75 4.13 3.75 2ot2A12 VAL 52 HB 0.14 0.02 0.18 -0.04 2.12 2.41 2ot2A12 VAL 52 HG13 0.08 0.02 0.09 -0.04 0.97 1.11 2ot2A12 VAL 52 HG23 0.16 0.01 -0.21 -0.04 0.95 0.86 2ot2A12 GLY 53 H 0.11 0.09 -0.52 -0.55 8.43 7.56 2ot2A12 GLY 53 HA2 -0.01 0.05 0.29 -0.51 4.01 3.83 2ot2A12 GLY 53 HA3 -0.03 0.11 0.58 -0.51 4.01 4.15 2ot2A12 PHE 54 H 0.24 0.65 0.05 -0.55 8.34 8.72 2ot2A12 PHE 54 HA 0.01 0.08 0.98 -0.75 4.62 4.93 2ot2A12 PHE 54 HB2 0.01 0.09 -0.01 -0.04 3.15 3.20 2ot2A12 PHE 54 HB3 -0.00 0.05 -0.08 -0.04 3.06 3.00 2ot2A12 PHE 54 HD2 0.01 0.03 -0.14 -0.04 7.28 7.14 2ot2A12 PHE 54 HE2 0.01 -0.01 -0.00 -0.04 7.38 7.33 2ot2A12 PHE 54 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.27 2ot2A12 ALA 55 H 0.10 0.58 0.24 -0.55 8.40 8.78 2ot2A12 ALA 55 HA 0.04 0.10 0.60 -0.75 4.34 4.33 2ot2A12 ALA 55 HB3 0.04 -0.03 -0.01 -0.04 1.41 1.36 2ot2A12 MET 56 H -0.02 0.57 0.40 -0.55 8.47 8.87 2ot2A12 MET 56 HA -0.04 0.11 0.62 -0.75 4.52 4.46 2ot2A12 MET 56 HB2 -0.33 0.01 -0.08 -0.04 2.15 1.71 2ot2A12 MET 56 HB3 -0.24 -0.01 -0.04 -0.04 2.03 1.70 2ot2A12 MET 56 HG2 -0.10 0.06 -0.04 -0.04 2.63 2.51 2ot2A12 MET 56 HG3 -0.55 -0.01 -0.10 -0.04 2.56 1.86 2ot2A12 MET 56 HE3 0.05 0.03 -0.09 -0.04 2.10 2.05 2ot2A12 SER 57 H -0.03 0.35 0.17 -0.55 8.46 8.42 2ot2A12 SER 57 HA -0.00 0.13 0.37 -0.75 4.49 4.23 2ot2A12 SER 57 HB2 -0.01 -0.11 -0.06 -0.04 3.95 3.73 2ot2A12 SER 57 HB3 0.00 0.09 0.03 -0.04 3.93 4.01 2ot2A12 VAL 58 H 0.02 0.20 0.14 -0.55 8.24 8.05 2ot2A12 VAL 58 HA 0.06 0.10 0.92 -0.75 4.13 4.45 2ot2A12 VAL 58 HB 0.03 -0.02 0.14 -0.04 2.12 2.23 2ot2A12 VAL 58 HG13 0.05 0.03 0.06 -0.04 0.97 1.07 2ot2A12 VAL 58 HG23 0.03 0.01 -0.01 -0.04 0.95 0.94 2ot2A12 ILE 59 H 0.12 0.69 0.18 -0.55 8.25 8.69 2ot2A12 ILE 59 HA 0.04 0.17 0.73 -0.75 4.18 4.36 2ot2A12 ILE 59 HB 0.01 -0.12 0.03 -0.04 1.89 1.78 2ot2A12 ILE 59 HG12 0.20 -0.04 -0.53 -0.04 1.49 1.08 2ot2A12 ILE 59 HG13 0.12 0.02 -0.30 -0.04 1.21 1.01 2ot2A12 ILE 59 HG23 0.04 0.07 -0.37 -0.04 0.93 0.63 2ot2A12 ILE 59 HD13 0.09 0.01 -0.26 -0.04 0.88 0.67 2ot2A12 ASN 60 H -0.03 0.13 0.17 -0.55 8.53 8.26 2ot2A12 ASN 60 HA 0.08 0.24 0.82 -0.75 4.76 5.15 2ot2A12 ASN 60 HB2 0.01 0.14 -0.06 -0.04 2.88 2.94 2ot2A12 ASN 60 HB3 -0.04 -0.08 0.06 -0.04 2.79 2.68 2ot2A12 ASN 60 HD21 -0.02 0.03 0.04 -0.04 7.03 7.04 2ot2A12 ASN 60 HD22 -0.01 0.08 0.06 -0.04 7.74 7.84 2ot2A12 GLU 61 H -0.14 0.26 0.18 -0.55 8.60 8.36 2ot2A12 GLU 61 HA -1.04 0.12 0.27 -0.75 4.29 2.89 2ot2A12 GLU 61 HB2 -0.14 -0.04 0.18 -0.04 2.09 2.04 2ot2A12 GLU 61 HB3 -0.22 0.08 0.04 -0.04 1.99 1.85 2ot2A12 GLU 61 HG2 0.01 -0.05 0.16 -0.04 2.34 2.42 2ot2A12 GLU 61 HG3 0.01 0.07 0.08 -0.04 2.34 2.46 2ot2A12 ALA 62 H -0.17 0.10 -0.11 -0.55 8.40 7.68 2ot2A12 ALA 62 HA -0.16 0.13 0.35 -0.75 4.34 3.91 2ot2A12 ALA 62 HB3 -0.08 0.04 0.07 -0.04 1.41 1.39 2ot2A12 GLU 63 H -0.14 0.05 -0.21 -0.55 8.60 7.75 2ot2A12 GLU 63 HA -0.08 0.11 0.46 -0.75 4.29 4.02 2ot2A12 GLU 63 HB2 -0.07 -0.13 0.16 -0.04 2.09 2.00 2ot2A12 GLU 63 HB3 -0.04 0.09 0.04 -0.04 1.99 2.03 2ot2A12 GLU 63 HG2 -0.06 -0.09 0.05 -0.04 2.34 2.20 2ot2A12 GLU 63 HG3 -0.03 0.06 0.05 -0.04 2.34 2.39 2ot2A12 ALA 64 H -0.31 0.50 -0.18 -0.55 8.40 7.87 2ot2A12 ALA 64 HA -0.13 0.04 0.41 -0.75 4.34 3.90 2ot2A12 ALA 64 HB3 -0.78 0.03 -0.00 -0.04 1.41 0.62 2ot2A12 ARG 65 H -0.31 0.49 -0.09 -0.55 8.46 8.00 2ot2A12 ARG 65 HA -0.16 0.04 0.42 -0.75 4.34 3.90 2ot2A12 ARG 65 HB2 -0.14 0.05 0.14 -0.04 1.90 1.92 2ot2A12 ARG 65 HB3 -0.11 -0.00 0.04 -0.04 1.80 1.69 2ot2A12 ARG 65 HG2 -0.24 0.11 0.04 -0.04 1.67 1.54 2ot2A12 ARG 65 HG3 -0.13 -0.01 0.01 -0.04 1.67 1.50 2ot2A12 ARG 65 HD2 -0.12 0.02 -0.00 -0.04 3.22 3.07 2ot2A12 ARG 65 HD3 -0.30 -0.06 -0.09 -0.04 3.22 2.73 2ot2A12 ASP 66 H -0.12 0.53 -0.11 -0.55 8.40 8.15 2ot2A12 ASP 66 HA -0.07 0.04 0.42 -0.75 4.63 4.26 2ot2A12 ASP 66 HB2 -0.07 0.01 0.12 -0.04 2.71 2.73 2ot2A12 ASP 66 HB3 -0.07 0.05 0.18 -0.04 2.70 2.82 2ot2A12 THR 67 H -0.08 0.59 -0.13 -0.55 8.28 8.11 2ot2A12 THR 67 HA -0.04 0.03 0.44 -0.75 4.39 4.07 2ot2A12 THR 67 HB -0.02 0.05 0.16 -0.04 4.32 4.47 2ot2A12 THR 67 HG23 0.03 -0.01 -0.01 -0.04 1.22 1.18 2ot2A12 LEU 68 H -0.07 0.62 -0.11 -0.55 8.37 8.25 2ot2A12 LEU 68 HA -0.06 0.00 0.53 -0.75 4.35 4.07 2ot2A12 LEU 68 HB2 -0.07 0.09 0.18 -0.04 1.64 1.79 2ot2A12 LEU 68 HB3 -0.05 -0.03 0.04 -0.04 1.64 1.56 2ot2A12 LEU 68 HG -0.00 0.05 0.05 -0.04 1.64 1.69 2ot2A12 LEU 68 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 2ot2A12 LEU 68 HD23 0.05 0.00 0.01 -0.04 0.89 0.91 2ot2A12 ASP 69 H -0.08 0.53 -0.20 -0.55 8.40 8.10 2ot2A12 ASP 69 HA -0.11 0.03 0.47 -0.75 4.63 4.26 2ot2A12 ASP 69 HB2 -0.07 -0.01 0.11 -0.04 2.71 2.69 2ot2A12 ASP 69 HB3 -0.07 0.12 0.15 -0.04 2.70 2.85 2ot2A12 ALA 70 H -0.08 0.39 -0.20 -0.55 8.40 7.96 2ot2A12 ALA 70 HA -0.09 0.06 0.51 -0.75 4.34 4.06 2ot2A12 ALA 70 HB3 -0.05 0.03 0.11 -0.04 1.41 1.45 2ot2A12 LEU 71 H -0.12 0.63 -0.05 -0.55 8.37 8.29 2ot2A12 LEU 71 HA -0.16 -0.03 0.33 -0.75 4.35 3.74 2ot2A12 LEU 71 HB2 -0.07 0.09 0.18 -0.04 1.64 1.80 2ot2A12 LEU 71 HB3 -0.13 0.09 0.25 -0.04 1.64 1.81 2ot2A12 LEU 71 HG 0.00 0.01 0.05 -0.04 1.64 1.66 2ot2A12 LEU 71 HD13 -0.09 -0.02 -0.11 -0.04 0.93 0.67 2ot2A12 LEU 71 HD23 0.01 -0.02 0.03 -0.04 0.89 0.86 2ot2A12 GLN 72 H -0.34 0.68 -0.11 -0.55 8.47 8.15 2ot2A12 GLN 72 HA -1.81 -0.01 0.35 -0.75 4.36 2.14 2ot2A12 GLN 72 HB2 -0.30 -0.04 0.19 -0.04 2.15 1.95 2ot2A12 GLN 72 HB3 -0.30 -0.00 0.13 -0.04 2.02 1.81 2ot2A12 GLN 72 HG2 -0.20 0.14 0.15 -0.04 2.40 2.45 2ot2A12 GLN 72 HG3 -0.19 0.02 -0.08 -0.04 2.39 2.09 2ot2A12 GLN 72 HE21 -0.08 0.03 0.04 -0.04 6.97 6.92 2ot2A12 GLN 72 HE22 -0.06 -0.06 -0.00 -0.04 7.69 7.53 2ot2A12 ASN 73 H -0.42 0.32 -0.76 -0.55 8.53 7.12 2ot2A12 ASN 73 HA -0.11 0.09 0.49 -0.75 4.76 4.48 2ot2A12 ASN 73 HB2 -0.04 -0.06 0.22 -0.04 2.88 2.96 2ot2A12 ASN 73 HB3 -0.11 0.03 -0.02 -0.04 2.79 2.64 2ot2A12 ASN 73 HD21 -0.13 0.31 0.09 -0.04 7.03 7.26 2ot2A12 ASN 73 HD22 -0.08 -0.15 0.04 -0.04 7.74 7.51 2ot2A12 MET 74 H -0.33 0.37 0.22 -0.55 8.47 8.18 2ot2A12 MET 74 HA 0.02 0.14 0.80 -0.75 4.52 4.73 2ot2A12 MET 74 HB2 -0.06 0.09 -0.13 -0.04 2.15 2.00 2ot2A12 MET 74 HB3 -0.08 0.00 -0.04 -0.04 2.03 1.88 2ot2A12 MET 74 HG2 -0.00 -0.06 0.05 -0.04 2.63 2.57 2ot2A12 MET 74 HG3 -0.00 0.01 0.10 -0.04 2.56 2.62 2ot2A12 MET 74 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 2ot2A12 PHE 75 H -0.20 0.58 0.33 -0.55 8.34 8.49 2ot2A12 PHE 75 HA 0.01 0.00 0.52 -0.75 4.62 4.40 2ot2A12 PHE 75 HB2 0.07 -0.08 0.10 -0.04 3.15 3.20 2ot2A12 PHE 75 HB3 -0.07 0.02 0.13 -0.04 3.06 3.10 2ot2A12 PHE 75 HD2 -0.24 -0.11 -0.07 -0.04 7.28 6.82 2ot2A12 PHE 75 HE2 -0.37 0.03 -0.04 -0.04 7.38 6.96 2ot2A12 PHE 75 HZ -0.36 0.03 0.05 -0.04 7.32 7.00 2ot2A12 ASP 76 H 0.39 0.11 -0.62 -0.55 8.40 7.73 2ot2A12 ASP 76 HA 0.15 0.10 0.05 -0.75 4.63 4.18 2ot2A12 ASP 76 HB2 0.19 0.13 -0.04 -0.04 2.71 2.95 2ot2A12 ASP 76 HB3 0.13 0.00 -0.12 -0.04 2.70 2.67 2ot2A12 VAL 77 H 0.11 0.52 -0.47 -0.55 8.24 7.86 2ot2A12 VAL 77 HA 0.04 0.12 0.61 -0.75 4.13 4.15 2ot2A12 VAL 77 HB 0.03 0.10 0.05 -0.04 2.12 2.26 2ot2A12 VAL 77 HG13 0.01 -0.02 0.05 -0.04 0.97 0.97 2ot2A12 VAL 77 HG23 0.04 -0.01 -0.07 -0.04 0.95 0.87 2ot2A12 GLU 78 H 0.11 0.34 -0.21 -0.55 8.60 8.30 2ot2A12 GLU 78 HA 0.03 0.22 0.50 -0.75 4.29 4.29 2ot2A12 GLU 78 HB2 0.14 0.09 0.22 -0.04 2.09 2.50 2ot2A12 GLU 78 HB3 0.08 -0.18 0.06 -0.04 1.99 1.91 2ot2A12 GLU 78 HG2 0.08 0.09 0.01 -0.04 2.34 2.47 2ot2A12 GLU 78 HG3 0.10 -0.00 0.02 -0.04 2.34 2.42 2ot2A12 PRO 79 HA 0.02 0.13 0.34 -0.51 4.44 4.41 2ot2A12 PRO 79 HB2 0.02 -0.01 0.06 -0.04 2.28 2.30 2ot2A12 PRO 79 HB3 0.02 0.12 0.10 -0.04 2.02 2.21 2ot2A12 PRO 79 HG2 0.02 -0.13 0.09 -0.04 2.03 1.97 2ot2A12 PRO 79 HG3 0.01 0.12 0.01 -0.04 2.03 2.13 2ot2A12 PRO 79 HD2 0.02 -0.01 0.34 -0.04 3.68 3.99 2ot2A12 PRO 79 HD3 0.02 0.44 0.29 -0.04 3.65 4.35 2ot2A12 ASP 80 H 0.04 0.09 -0.31 -0.55 8.40 7.67 2ot2A12 ASP 80 HA 0.02 0.16 0.65 -0.75 4.63 4.70 2ot2A12 ASP 80 HB2 0.03 -0.04 0.14 -0.04 2.71 2.80 2ot2A12 ASP 80 HB3 0.05 -0.03 0.20 -0.04 2.70 2.88 2ot2A12 VAL 81 H 0.01 0.62 -0.04 -0.55 8.24 8.28 2ot2A12 VAL 81 HA -0.02 0.03 0.27 -0.75 4.13 3.65 2ot2A12 VAL 81 HB -0.06 -0.03 0.13 -0.04 2.12 2.13 2ot2A12 VAL 81 HG13 -0.02 0.01 0.02 -0.04 0.97 0.94 2ot2A12 VAL 81 HG23 -0.01 0.02 -0.19 -0.04 0.95 0.72 2ot2A12 GLY 82 H 0.06 0.30 -0.81 -0.55 8.43 7.43 2ot2A12 GLY 82 HA2 0.11 -0.01 0.34 -0.51 4.01 3.94 2ot2A12 GLY 82 HA3 0.18 0.13 0.33 -0.51 4.01 4.13 2ot2A12 ALA 83 H 0.05 0.56 -0.18 -0.55 8.40 8.28 2ot2A12 ALA 83 HA 0.05 0.21 0.20 -0.75 4.34 4.04 2ot2A12 ALA 83 HB3 0.02 -0.01 -0.15 -0.04 1.41 1.22 2ot2A12 LEU 84 H -0.05 0.20 -0.62 -0.55 8.37 7.35 2ot2A12 LEU 84 HA -0.05 0.00 0.67 -0.75 4.35 4.22 2ot2A12 LEU 84 HB2 -0.05 -0.03 0.06 -0.04 1.64 1.58 2ot2A12 LEU 84 HB3 -0.08 0.12 0.17 -0.04 1.64 1.81 2ot2A12 LEU 84 HG -0.10 0.06 -0.22 -0.04 1.64 1.34 2ot2A12 LEU 84 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.77 2ot2A12 LEU 84 HD23 -0.05 -0.00 -0.00 -0.04 0.89 0.79 2ot2A12 LEU 85 H -0.22 0.63 0.10 -0.55 8.37 8.33 2ot2A12 LEU 85 HA -0.35 0.06 0.18 -0.75 4.35 3.50 2ot2A12 LEU 85 HB2 -0.90 0.03 0.05 -0.04 1.64 0.78 2ot2A12 LEU 85 HB3 -1.10 -0.01 0.02 -0.04 1.64 0.50 2ot2A12 LEU 85 HG -0.22 0.04 0.06 -0.04 1.64 1.48 2ot2A12 LEU 85 HD13 -0.17 -0.02 -0.07 -0.04 0.93 0.63 2ot2A12 LEU 85 HD23 -0.20 -0.01 0.00 -0.04 0.89 0.64 2ot2A12 TYR 86 H -0.25 0.53 -0.42 -0.55 8.29 7.60 2ot2A12 TYR 86 HA -0.18 0.14 0.70 -0.75 4.56 4.46 2ot2A12 TYR 86 HB2 -0.39 0.04 -0.22 -0.04 3.06 2.45 2ot2A12 TYR 86 HB3 -0.45 -0.03 0.04 -0.04 2.98 2.50 2ot2A12 TYR 86 HD2 -0.47 0.03 -0.07 -0.04 7.15 6.60 2ot2A12 TYR 86 HE2 -0.21 -0.02 -0.04 -0.04 6.85 6.54 2ot2A12 GLY 87 H -0.06 0.25 -0.43 -0.55 8.43 7.64 2ot2A12 GLY 87 HA2 0.03 0.09 0.60 -0.51 4.01 4.22 2ot2A12 GLY 87 HA3 0.02 0.10 0.36 -0.51 4.01 3.98 2ot2A12 GLU 88 H -0.02 0.68 0.38 -0.55 8.60 9.09 2ot2A12 GLU 88 HA -0.01 0.05 0.31 -0.75 4.29 3.89 2ot2A12 GLU 88 HB2 -0.01 0.06 0.13 -0.04 2.09 2.22 2ot2A12 GLU 88 HB3 -0.03 -0.06 0.15 -0.04 1.99 2.00 2ot2A12 GLU 88 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.25 2ot2A12 GLU 88 HG3 -0.02 -0.00 0.05 -0.04 2.34 2.33 2ot2A12 GLU 89 H -0.06 0.48 -0.23 -0.55 8.60 8.23 2ot2A12 GLU 89 HA -0.04 0.12 0.70 -0.75 4.29 4.33 2ot2A12 GLU 89 HB2 -0.05 -0.04 -0.17 -0.04 2.09 1.80 2ot2A12 GLU 89 HB3 -0.08 -0.00 0.00 -0.04 1.99 1.87 2ot2A12 GLU 89 HG2 -0.05 -0.00 0.04 -0.04 2.34 2.28 2ot2A12 GLU 89 HG3 -0.04 0.02 0.05 -0.04 2.34 2.33 2ot2A12 LYS 90 H -0.03 0.46 -0.32 -0.55 8.42 7.98 2ot2A12 LYS 90 HA -0.03 0.17 0.41 -0.75 4.32 4.11 2ot2A12 LYS 90 HB2 -0.06 0.09 -0.42 -0.04 1.87 1.44 2ot2A12 LYS 90 HB3 0.00 0.08 -0.31 -0.04 1.79 1.52 2ot2A12 LYS 90 HG2 0.07 0.03 -0.07 -0.04 1.46 1.45 2ot2A12 LYS 90 HG3 0.03 -0.04 -0.02 -0.04 1.46 1.39 2ot2A12 LYS 90 HD2 0.00 -0.04 0.07 -0.04 1.69 1.68 2ot2A12 LYS 90 HD3 -0.01 0.20 0.13 -0.04 1.68 1.96 2ot2A12 LYS 90 HE2 0.13 0.01 0.04 -0.04 2.99 3.12 2ot2A12 LYS 90 HE3 0.06 -0.04 0.02 -0.04 2.99 2.99