============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 29 1.040 -52.729 -15.778 3.230 -99.200 -91.000 TRP6 29 1.020 -52.215 -17.414 1.609 -99.200 -91.000 TYR 38 0.840 -45.586 -24.342 -0.003 -99.200 -91.000 PHE 47 1.000 -50.645 -17.523 -6.894 -99.200 -91.000 HIS 58 0.900 -55.026 -30.487 -5.295 -99.200 -91.000 HIS 71 0.900 -46.505 -28.202 3.486 -99.200 -91.000 PHE 82 1.000 -56.764 -11.739 1.971 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl0A12 GLY 1 HA2 -0.01 -0.09 0.20 -0.51 4.01 3.60 2dl0A12 GLY 1 HA3 -0.01 -0.06 0.15 -0.51 4.01 3.59 2dl0A12 SER 2 H -0.01 0.22 -0.00 -0.55 8.46 8.12 2dl0A12 SER 2 HA -0.01 -0.09 0.43 -0.75 4.49 4.07 2dl0A12 SER 2 HB2 -0.01 0.26 0.08 -0.04 3.95 4.25 2dl0A12 SER 2 HB3 -0.01 -0.01 -0.07 -0.04 3.93 3.80 2dl0A12 SER 3 H -0.01 0.06 0.07 -0.55 8.46 8.03 2dl0A12 SER 3 HA -0.01 -0.04 0.38 -0.75 4.49 4.07 2dl0A12 SER 3 HB2 -0.01 -0.03 -0.44 -0.04 3.95 3.43 2dl0A12 SER 3 HB3 -0.01 0.15 -0.07 -0.04 3.93 3.96 2dl0A12 GLY 4 H -0.01 0.04 0.13 -0.55 8.43 8.04 2dl0A12 GLY 4 HA2 -0.01 0.19 0.70 -0.51 4.01 4.37 2dl0A12 GLY 4 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.80 2dl0A12 SER 5 H -0.01 -0.02 0.10 -0.55 8.46 7.99 2dl0A12 SER 5 HA -0.01 0.10 0.55 -0.75 4.49 4.37 2dl0A12 SER 5 HB2 -0.02 -0.05 0.14 -0.04 3.95 3.99 2dl0A12 SER 5 HB3 -0.01 0.00 0.14 -0.04 3.93 4.02 2dl0A12 SER 6 H -0.01 0.32 0.24 -0.55 8.46 8.46 2dl0A12 SER 6 HA -0.01 -0.05 0.47 -0.75 4.49 4.15 2dl0A12 SER 6 HB2 -0.01 -0.08 -0.01 -0.04 3.95 3.81 2dl0A12 SER 6 HB3 -0.01 0.14 -0.14 -0.04 3.93 3.88 2dl0A12 GLY 7 H -0.01 0.05 0.12 -0.55 8.43 8.04 2dl0A12 GLY 7 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.81 2dl0A12 GLY 7 HA3 -0.01 0.06 0.37 -0.51 4.01 3.92 2dl0A12 GLY 8 H -0.01 0.13 0.13 -0.55 8.43 8.14 2dl0A12 GLY 8 HA2 -0.01 0.14 0.38 -0.51 4.01 4.02 2dl0A12 GLY 8 HA3 -0.01 -0.01 0.46 -0.51 4.01 3.95 2dl0A12 GLY 9 H -0.01 0.25 0.13 -0.55 8.43 8.25 2dl0A12 GLY 9 HA2 -0.00 0.03 0.31 -0.51 4.01 3.84 2dl0A12 GLY 9 HA3 -0.00 0.10 0.59 -0.51 4.01 4.19 2dl0A12 LEU 10 H -0.00 0.15 0.06 -0.55 8.37 8.03 2dl0A12 LEU 10 HA -0.00 0.12 0.50 -0.75 4.35 4.21 2dl0A12 LEU 10 HB2 -0.00 0.06 -0.35 -0.04 1.64 1.31 2dl0A12 LEU 10 HB3 -0.00 -0.08 0.05 -0.04 1.64 1.57 2dl0A12 LEU 10 HG -0.00 -0.02 0.03 -0.04 1.64 1.61 2dl0A12 LEU 10 HD13 -0.00 0.01 0.07 -0.04 0.93 0.97 2dl0A12 LEU 10 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 2dl0A12 THR 11 H -0.00 0.07 0.13 -0.55 8.28 7.93 2dl0A12 THR 11 HA -0.00 -0.01 0.39 -0.75 4.39 4.02 2dl0A12 THR 11 HB -0.00 -0.01 0.15 -0.04 4.32 4.42 2dl0A12 THR 11 HG23 0.00 0.02 -0.07 -0.04 1.22 1.14 2dl0A12 GLU 12 H 0.00 0.03 0.25 -0.55 8.60 8.33 2dl0A12 GLU 12 HA 0.00 0.13 0.75 -0.75 4.29 4.41 2dl0A12 GLU 12 HB2 0.00 -0.07 0.14 -0.04 2.09 2.11 2dl0A12 GLU 12 HB3 0.00 0.03 -0.00 -0.04 1.99 1.98 2dl0A12 GLU 12 HG2 0.00 -0.02 0.05 -0.04 2.34 2.32 2dl0A12 GLU 12 HG3 0.00 0.24 0.03 -0.04 2.34 2.56 2dl0A12 ILE 13 H 0.00 0.19 0.18 -0.55 8.25 8.08 2dl0A12 ILE 13 HA 0.00 0.13 0.86 -0.75 4.18 4.42 2dl0A12 ILE 13 HB 0.00 0.03 0.07 -0.04 1.89 1.95 2dl0A12 ILE 13 HG12 0.00 0.02 -0.08 -0.04 1.49 1.39 2dl0A12 ILE 13 HG13 0.00 0.03 -0.03 -0.04 1.21 1.17 2dl0A12 ILE 13 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.76 2dl0A12 ILE 13 HD13 0.00 0.02 -0.13 -0.04 0.88 0.73 2dl0A12 CYS 14 H 0.00 0.16 0.10 -0.55 8.50 8.21 2dl0A12 CYS 14 HA 0.00 0.09 0.53 -0.75 4.58 4.45 2dl0A12 CYS 14 HB2 0.00 -0.00 0.23 -0.04 2.97 3.15 2dl0A12 CYS 14 HB3 0.00 0.01 0.10 -0.04 2.97 3.04 2dl0A12 ARG 15 H 0.00 0.46 0.19 -0.55 8.46 8.56 2dl0A12 ARG 15 HA 0.01 -0.01 0.48 -0.75 4.34 4.07 2dl0A12 ARG 15 HB2 0.00 0.13 -0.20 -0.04 1.90 1.80 2dl0A12 ARG 15 HB3 0.01 -0.03 -0.17 -0.04 1.80 1.57 2dl0A12 ARG 15 HG2 0.01 -0.03 -0.10 -0.04 1.67 1.50 2dl0A12 ARG 15 HG3 0.01 0.15 -0.06 -0.04 1.67 1.73 2dl0A12 ARG 15 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 2dl0A12 ARG 15 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 2dl0A12 LYS 16 H 0.01 0.10 0.12 -0.55 8.42 8.09 2dl0A12 LYS 16 HA 0.01 0.15 0.73 -0.75 4.32 4.46 2dl0A12 LYS 16 HB2 0.01 -0.07 0.12 -0.04 1.87 1.89 2dl0A12 LYS 16 HB3 0.01 0.13 -0.01 -0.04 1.79 1.88 2dl0A12 LYS 16 HG2 0.01 0.04 0.10 -0.04 1.46 1.56 2dl0A12 LYS 16 HG3 0.01 -0.05 0.01 -0.04 1.46 1.38 2dl0A12 LYS 16 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 2dl0A12 LYS 16 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 2dl0A12 LYS 16 HE2 0.01 0.07 0.05 -0.04 2.99 3.08 2dl0A12 LYS 16 HE3 0.01 0.00 0.06 -0.04 2.99 3.03 2dl0A12 PRO 17 HA 0.01 0.09 0.43 -0.51 4.44 4.46 2dl0A12 PRO 17 HB2 0.02 0.00 -0.06 -0.04 2.28 2.21 2dl0A12 PRO 17 HB3 0.02 0.07 0.10 -0.04 2.02 2.16 2dl0A12 PRO 17 HG2 0.02 -0.02 0.08 -0.04 2.03 2.07 2dl0A12 PRO 17 HG3 0.02 0.04 0.09 -0.04 2.03 2.13 2dl0A12 PRO 17 HD2 0.01 0.04 0.25 -0.04 3.68 3.94 2dl0A12 PRO 17 HD3 0.01 0.19 0.24 -0.04 3.65 4.06 2dl0A12 VAL 18 H 0.01 0.20 0.13 -0.55 8.24 8.03 2dl0A12 VAL 18 HA 0.01 0.14 0.93 -0.75 4.13 4.46 2dl0A12 VAL 18 HB 0.01 -0.01 0.12 -0.04 2.12 2.21 2dl0A12 VAL 18 HG13 0.01 0.01 -0.08 -0.04 0.97 0.86 2dl0A12 VAL 18 HG23 0.01 0.04 -0.18 -0.04 0.95 0.78 2dl0A12 SER 19 H 0.02 0.18 0.11 -0.55 8.46 8.22 2dl0A12 SER 19 HA 0.02 0.30 0.95 -0.75 4.49 5.00 2dl0A12 SER 19 HB2 0.03 0.02 0.09 -0.04 3.95 4.05 2dl0A12 SER 19 HB3 0.03 0.03 -0.02 -0.04 3.93 3.94 2dl0A12 PRO 20 HA 0.02 0.12 0.38 -0.51 4.44 4.45 2dl0A12 PRO 20 HB2 0.02 0.04 0.07 -0.04 2.28 2.37 2dl0A12 PRO 20 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2dl0A12 PRO 20 HG2 0.03 -0.02 -0.02 -0.04 2.03 1.98 2dl0A12 PRO 20 HG3 0.02 0.09 0.06 -0.04 2.03 2.16 2dl0A12 PRO 20 HD2 0.03 0.09 0.23 -0.04 3.68 3.99 2dl0A12 PRO 20 HD3 0.02 0.24 0.21 -0.04 3.65 4.08 2dl0A12 GLY 21 H 0.03 -0.06 -0.80 -0.55 8.43 7.05 2dl0A12 GLY 21 HA2 0.02 0.01 0.19 -0.51 4.01 3.72 2dl0A12 GLY 21 HA3 0.02 0.23 0.87 -0.51 4.01 4.62 2dl0A12 CYS 22 H 0.04 -0.05 -0.03 -0.55 8.50 7.91 2dl0A12 CYS 22 HA 0.05 0.22 0.85 -0.75 4.58 4.95 2dl0A12 CYS 22 HB2 0.07 0.04 0.03 -0.04 2.97 3.07 2dl0A12 CYS 22 HB3 0.04 0.03 -0.09 -0.04 2.97 2.91 2dl0A12 ILE 23 H 0.10 0.17 0.07 -0.55 8.25 8.03 2dl0A12 ILE 23 HA 0.09 -0.12 0.24 -0.75 4.18 3.64 2dl0A12 ILE 23 HB 0.21 0.05 0.04 -0.04 1.89 2.15 2dl0A12 ILE 23 HG12 0.14 0.07 -0.07 -0.04 1.49 1.58 2dl0A12 ILE 23 HG13 0.15 -0.02 0.09 -0.04 1.21 1.39 2dl0A12 ILE 23 HG23 0.11 -0.01 -0.28 -0.04 0.93 0.70 2dl0A12 ILE 23 HD13 0.31 0.02 -0.00 -0.04 0.88 1.16 2dl0A12 SER 24 H 0.07 -0.09 0.19 -0.55 8.46 8.07 2dl0A12 SER 24 HA 0.06 0.27 0.90 -0.75 4.49 4.96 2dl0A12 SER 24 HB2 0.04 0.08 0.07 -0.04 3.95 4.11 2dl0A12 SER 24 HB3 0.04 -0.10 0.06 -0.04 3.93 3.89 2dl0A12 SER 25 H 0.06 -0.07 0.15 -0.55 8.46 8.05 2dl0A12 SER 25 HA 0.02 0.28 0.81 -0.75 4.49 4.84 2dl0A12 SER 25 HB2 0.04 -0.00 0.18 -0.04 3.95 4.13 2dl0A12 SER 25 HB3 0.03 0.17 -0.03 -0.04 3.93 4.07 2dl0A12 VAL 26 H 0.05 0.32 -0.05 -0.55 8.24 8.01 2dl0A12 VAL 26 HA 0.11 0.14 0.26 -0.75 4.13 3.88 2dl0A12 VAL 26 HB 0.13 0.02 0.02 -0.04 2.12 2.24 2dl0A12 VAL 26 HG13 0.27 0.00 -0.15 -0.04 0.97 1.05 2dl0A12 VAL 26 HG23 0.08 0.02 -0.43 -0.04 0.95 0.57 2dl0A12 SER 27 H 0.10 0.19 -0.12 -0.55 8.46 8.08 2dl0A12 SER 27 HA 0.08 0.04 0.38 -0.75 4.49 4.24 2dl0A12 SER 27 HB2 0.04 0.06 0.00 -0.04 3.95 4.01 2dl0A12 SER 27 HB3 0.06 0.09 0.10 -0.04 3.93 4.13 2dl0A12 ASP 28 H 0.07 0.07 -0.22 -0.55 8.40 7.78 2dl0A12 ASP 28 HA 0.04 0.08 0.33 -0.75 4.63 4.32 2dl0A12 ASP 28 HB2 0.08 -0.06 0.16 -0.04 2.71 2.84 2dl0A12 ASP 28 HB3 0.07 0.08 0.02 -0.04 2.70 2.83 2dl0A12 TRP 29 H 0.22 0.31 -0.64 -0.55 7.97 7.31 2dl0A12 TRP 29 HA -0.05 0.10 0.58 -0.75 4.62 4.49 2dl0A12 TRP 29 HB2 -0.20 -0.01 -0.02 -0.04 3.23 2.96 2dl0A12 TRP 29 HB3 -0.13 0.11 0.14 -0.04 3.23 3.31 2dl0A12 TRP 29 HD1 -0.10 -0.02 -0.01 -0.04 7.22 7.05 2dl0A12 TRP 29 HE1 -0.03 0.43 -0.03 -0.04 10.20 10.53 2dl0A12 TRP 29 HE3 -0.09 0.01 -0.09 -0.04 7.59 7.39 2dl0A12 TRP 29 HZ2 -0.04 -0.01 -0.72 -0.04 7.44 6.63 2dl0A12 TRP 29 HZ3 -0.11 -0.07 -0.10 -0.04 7.13 6.80 2dl0A12 TRP 29 HH2 -0.09 -0.03 -0.10 -0.04 7.19 6.93 2dl0A12 LEU 30 H 0.10 0.61 0.11 -0.55 8.37 8.64 2dl0A12 LEU 30 HA -0.71 0.10 0.38 -0.75 4.35 3.37 2dl0A12 LEU 30 HB2 0.01 0.04 0.15 -0.04 1.64 1.79 2dl0A12 LEU 30 HB3 -0.09 -0.03 -0.17 -0.04 1.64 1.31 2dl0A12 LEU 30 HG 0.29 0.09 -0.08 -0.04 1.64 1.90 2dl0A12 LEU 30 HD13 0.13 -0.06 -0.21 -0.04 0.93 0.76 2dl0A12 LEU 30 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 2dl0A12 ILE 31 H -0.08 0.61 -0.20 -0.55 8.25 8.03 2dl0A12 ILE 31 HA -0.11 0.00 0.56 -0.75 4.18 3.88 2dl0A12 ILE 31 HB -0.03 0.10 0.02 -0.04 1.89 1.94 2dl0A12 ILE 31 HG12 -0.03 -0.02 -0.00 -0.04 1.49 1.39 2dl0A12 ILE 31 HG13 -0.04 -0.03 0.00 -0.04 1.21 1.10 2dl0A12 ILE 31 HG23 -0.04 0.00 -0.00 -0.04 0.93 0.85 2dl0A12 ILE 31 HD13 0.00 -0.02 -0.28 -0.04 0.88 0.54 2dl0A12 SER 32 H -0.12 0.27 -0.31 -0.55 8.46 7.76 2dl0A12 SER 32 HA -0.06 0.07 0.44 -0.75 4.49 4.18 2dl0A12 SER 32 HB2 -0.00 -0.00 0.17 -0.04 3.95 4.07 2dl0A12 SER 32 HB3 -0.07 0.09 0.17 -0.04 3.93 4.08 2dl0A12 ILE 33 H -0.29 0.01 -0.79 -0.55 8.25 6.63 2dl0A12 ILE 33 HA -0.18 0.21 0.79 -0.75 4.18 4.25 2dl0A12 ILE 33 HB -0.32 -0.04 -0.01 -0.04 1.89 1.48 2dl0A12 ILE 33 HG12 -0.71 0.14 0.15 -0.04 1.49 1.03 2dl0A12 ILE 33 HG13 -0.38 -0.17 -0.06 -0.04 1.21 0.57 2dl0A12 ILE 33 HG23 -0.58 0.07 -0.08 -0.04 0.93 0.29 2dl0A12 ILE 33 HD13 -0.91 -0.02 -0.08 -0.04 0.88 -0.17 2dl0A12 GLY 34 H -0.18 0.09 -0.22 -0.55 8.43 7.57 2dl0A12 GLY 34 HA2 -0.12 0.03 0.33 -0.51 4.01 3.75 2dl0A12 GLY 34 HA3 -0.13 0.17 0.73 -0.51 4.01 4.27 2dl0A12 LEU 35 H -0.21 0.52 0.10 -0.55 8.37 8.24 2dl0A12 LEU 35 HA -0.18 0.17 0.87 -0.75 4.35 4.45 2dl0A12 LEU 35 HB2 -0.20 0.08 0.01 -0.04 1.64 1.49 2dl0A12 LEU 35 HB3 0.10 -0.14 0.19 -0.04 1.64 1.75 2dl0A12 LEU 35 HG -0.22 0.13 -0.30 -0.04 1.64 1.22 2dl0A12 LEU 35 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 2dl0A12 LEU 35 HD23 -0.46 0.02 0.05 -0.04 0.89 0.46 2dl0A12 PRO 36 HA -0.06 0.03 0.32 -0.51 4.44 4.22 2dl0A12 PRO 36 HB2 -0.05 0.04 0.00 -0.04 2.28 2.22 2dl0A12 PRO 36 HB3 -0.06 0.03 0.02 -0.04 2.02 1.96 2dl0A12 PRO 36 HG2 -0.08 0.05 -0.07 -0.04 2.03 1.89 2dl0A12 PRO 36 HG3 -0.07 0.11 0.01 -0.04 2.03 2.04 2dl0A12 PRO 36 HD2 -0.13 0.28 -0.36 -0.04 3.68 3.44 2dl0A12 PRO 36 HD3 -0.12 0.09 -0.03 -0.04 3.65 3.54 2dl0A12 MET 37 H -0.19 0.17 -0.58 -0.55 8.47 7.32 2dl0A12 MET 37 HA -0.13 0.13 0.40 -0.75 4.52 4.17 2dl0A12 MET 37 HB2 -0.25 0.03 0.10 -0.04 2.15 1.99 2dl0A12 MET 37 HB3 -0.18 0.05 0.04 -0.04 2.03 1.90 2dl0A12 MET 37 HG2 -0.50 -0.07 -0.11 -0.04 2.63 1.91 2dl0A12 MET 37 HG3 -1.04 0.00 -0.21 -0.04 2.56 1.26 2dl0A12 MET 37 HE3 -0.14 -0.00 0.05 -0.04 2.10 1.96 2dl0A12 TYR 38 H -0.07 0.21 -0.64 -0.55 8.29 7.24 2dl0A12 TYR 38 HA -0.00 0.22 0.84 -0.75 4.56 4.86 2dl0A12 TYR 38 HB2 -0.04 0.18 0.04 -0.04 3.06 3.20 2dl0A12 TYR 38 HB3 -0.03 -0.06 0.04 -0.04 2.98 2.89 2dl0A12 TYR 38 HD2 -0.03 0.08 -0.01 -0.04 7.15 7.15 2dl0A12 TYR 38 HE2 0.06 0.01 -0.06 -0.04 6.85 6.82 2dl0A12 ALA 39 H 0.04 0.21 -0.15 -0.55 8.40 7.95 2dl0A12 ALA 39 HA 0.08 0.02 0.33 -0.75 4.34 4.01 2dl0A12 ALA 39 HB3 0.03 0.01 0.14 -0.04 1.41 1.55 2dl0A12 GLY 40 H 0.03 0.19 -0.23 -0.55 8.43 7.88 2dl0A12 GLY 40 HA2 0.05 0.08 0.41 -0.51 4.01 4.03 2dl0A12 GLY 40 HA3 0.03 0.08 0.22 -0.51 4.01 3.83 2dl0A12 THR 41 H 0.09 0.05 -0.56 -0.55 8.28 7.31 2dl0A12 THR 41 HA 0.07 0.11 0.45 -0.75 4.39 4.27 2dl0A12 THR 41 HB 0.21 -0.03 0.26 -0.04 4.32 4.71 2dl0A12 THR 41 HG23 0.09 0.00 -0.12 -0.04 1.22 1.15 2dl0A12 LEU 42 H 0.08 0.61 0.08 -0.55 8.37 8.59 2dl0A12 LEU 42 HA 0.04 0.08 0.48 -0.75 4.35 4.20 2dl0A12 LEU 42 HB2 0.05 0.07 0.02 -0.04 1.64 1.74 2dl0A12 LEU 42 HB3 -0.34 -0.02 0.03 -0.04 1.64 1.28 2dl0A12 LEU 42 HG 0.02 0.08 0.01 -0.04 1.64 1.71 2dl0A12 LEU 42 HD13 -0.11 -0.00 -0.08 -0.04 0.93 0.70 2dl0A12 LEU 42 HD23 -0.27 -0.00 -0.04 -0.04 0.89 0.54 2dl0A12 SER 43 H 0.10 0.47 -0.11 -0.55 8.46 8.38 2dl0A12 SER 43 HA 0.13 0.21 0.19 -0.75 4.49 4.27 2dl0A12 SER 43 HB2 0.07 0.03 0.15 -0.04 3.95 4.15 2dl0A12 SER 43 HB3 0.06 -0.05 -0.03 -0.04 3.93 3.87 2dl0A12 THR 44 H 0.08 0.28 -0.68 -0.55 8.28 7.41 2dl0A12 THR 44 HA 0.05 0.05 0.50 -0.75 4.39 4.23 2dl0A12 THR 44 HB 0.06 0.18 0.17 -0.04 4.32 4.69 2dl0A12 THR 44 HG23 0.04 -0.03 -0.01 -0.04 1.22 1.18 2dl0A12 ALA 45 H 0.11 0.28 -0.11 -0.55 8.40 8.13 2dl0A12 ALA 45 HA 0.08 0.08 0.47 -0.75 4.34 4.21 2dl0A12 ALA 45 HB3 0.17 -0.01 0.15 -0.04 1.41 1.68 2dl0A12 GLY 46 H 0.11 0.24 -0.74 -0.55 8.43 7.49 2dl0A12 GLY 46 HA2 0.01 0.05 0.21 -0.51 4.01 3.77 2dl0A12 GLY 46 HA3 -0.02 0.18 0.85 -0.51 4.01 4.52 2dl0A12 PHE 47 H 0.29 0.45 -0.09 -0.55 8.34 8.44 2dl0A12 PHE 47 HA -0.01 0.01 0.41 -0.75 4.62 4.28 2dl0A12 PHE 47 HB2 0.03 0.03 -0.17 -0.04 3.15 3.00 2dl0A12 PHE 47 HB3 0.02 -0.07 -0.06 -0.04 3.06 2.90 2dl0A12 PHE 47 HD2 -0.02 0.01 -0.15 -0.04 7.28 7.08 2dl0A12 PHE 47 HE2 -0.03 0.19 -0.19 -0.04 7.38 7.30 2dl0A12 PHE 47 HZ -0.02 0.00 -0.11 -0.04 7.32 7.15 2dl0A12 SER 48 H -0.02 0.38 0.38 -0.55 8.46 8.66 2dl0A12 SER 48 HA 0.07 0.12 0.90 -0.75 4.49 4.82 2dl0A12 SER 48 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 2dl0A12 SER 48 HB3 0.03 0.10 -0.07 -0.04 3.93 3.95 2dl0A12 THR 49 H -0.03 0.06 0.21 -0.55 8.28 7.98 2dl0A12 THR 49 HA -0.00 0.25 0.93 -0.75 4.39 4.82 2dl0A12 THR 49 HB -0.02 0.03 0.15 -0.04 4.32 4.44 2dl0A12 THR 49 HG23 -0.03 0.05 0.01 -0.04 1.22 1.22 2dl0A12 LEU 50 H -0.02 0.31 0.17 -0.55 8.37 8.29 2dl0A12 LEU 50 HA -0.18 0.08 0.42 -0.75 4.35 3.91 2dl0A12 LEU 50 HB2 -0.00 0.09 0.06 -0.04 1.64 1.75 2dl0A12 LEU 50 HB3 -0.06 0.11 -0.02 -0.04 1.64 1.62 2dl0A12 LEU 50 HG -0.08 -0.31 -0.42 -0.04 1.64 0.80 2dl0A12 LEU 50 HD13 0.02 0.05 -0.52 -0.04 0.93 0.45 2dl0A12 LEU 50 HD23 -0.60 0.00 -0.20 -0.04 0.89 0.05 2dl0A12 SER 51 H -0.03 -0.03 -0.47 -0.55 8.46 7.39 2dl0A12 SER 51 HA 0.03 0.21 0.48 -0.75 4.49 4.45 2dl0A12 SER 51 HB2 -0.00 0.06 0.04 -0.04 3.95 4.01 2dl0A12 SER 51 HB3 -0.03 -0.08 0.06 -0.04 3.93 3.84 2dl0A12 GLN 52 H -0.08 0.11 -0.22 -0.55 8.47 7.73 2dl0A12 GLN 52 HA -0.07 0.17 0.45 -0.75 4.36 4.15 2dl0A12 GLN 52 HB2 -0.37 0.01 -0.07 -0.04 2.15 1.68 2dl0A12 GLN 52 HB3 -0.44 0.05 0.00 -0.04 2.02 1.59 2dl0A12 GLN 52 HG2 -0.16 0.02 -0.08 -0.04 2.40 2.14 2dl0A12 GLN 52 HG3 -0.19 -0.09 0.05 -0.04 2.39 2.11 2dl0A12 GLN 52 HE21 -0.31 -0.19 0.05 -0.04 6.97 6.48 2dl0A12 GLN 52 HE22 -0.32 0.11 -0.10 -0.04 7.69 7.34 2dl0A12 VAL 53 H -0.11 0.05 -0.71 -0.55 8.24 6.93 2dl0A12 VAL 53 HA -0.20 -0.02 0.30 -0.75 4.13 3.46 2dl0A12 VAL 53 HB -0.56 0.33 0.08 -0.04 2.12 1.94 2dl0A12 VAL 53 HG13 -1.51 0.01 -0.15 -0.04 0.97 -0.72 2dl0A12 VAL 53 HG23 -0.66 -0.04 -0.05 -0.04 0.95 0.16 2dl0A12 PRO 54 HA -0.04 0.20 0.24 -0.51 4.44 4.33 2dl0A12 PRO 54 HB2 0.04 -0.03 0.07 -0.04 2.28 2.32 2dl0A12 PRO 54 HB3 0.16 0.20 0.20 -0.04 2.02 2.54 2dl0A12 PRO 54 HG2 0.03 0.12 -0.01 -0.04 2.03 2.13 2dl0A12 PRO 54 HG3 0.20 0.01 0.09 -0.04 2.03 2.29 2dl0A12 PRO 54 HD2 -0.07 -0.12 -0.48 -0.04 3.68 2.97 2dl0A12 PRO 54 HD3 -0.13 0.16 0.13 -0.04 3.65 3.76 2dl0A12 SER 55 H -0.00 0.12 -1.19 -0.55 8.46 6.84 2dl0A12 SER 55 HA 0.02 0.17 0.80 -0.75 4.49 4.73 2dl0A12 SER 55 HB2 -0.01 0.06 -0.00 -0.04 3.95 3.96 2dl0A12 SER 55 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 2dl0A12 LEU 56 H 0.03 0.29 -0.32 -0.55 8.37 7.83 2dl0A12 LEU 56 HA 0.17 -0.00 0.30 -0.75 4.35 4.07 2dl0A12 LEU 56 HB2 0.03 0.10 0.03 -0.04 1.64 1.75 2dl0A12 LEU 56 HB3 0.02 -0.19 0.01 -0.04 1.64 1.44 2dl0A12 LEU 56 HG -0.03 0.26 0.14 -0.04 1.64 1.96 2dl0A12 LEU 56 HD13 0.11 -0.02 -0.13 -0.04 0.93 0.85 2dl0A12 LEU 56 HD23 -0.24 -0.05 -0.03 -0.04 0.89 0.54 2dl0A12 SER 57 H 0.05 0.14 0.12 -0.55 8.46 8.22 2dl0A12 SER 57 HA 0.06 0.14 0.47 -0.75 4.49 4.40 2dl0A12 SER 57 HB2 0.07 0.36 -0.34 -0.04 3.95 3.99 2dl0A12 SER 57 HB3 0.07 -0.33 0.01 -0.04 3.93 3.63 2dl0A12 HIS 58 H 0.13 0.27 0.13 -0.55 8.41 8.40 2dl0A12 HIS 58 HA -0.00 0.08 0.36 -0.75 4.63 4.31 2dl0A12 HIS 58 HB2 0.01 0.06 0.15 -0.04 3.26 3.44 2dl0A12 HIS 58 HB3 0.01 0.00 0.08 -0.04 3.20 3.25 2dl0A12 HIS 58 HD2 0.01 0.03 0.01 -0.04 6.97 6.97 2dl0A12 HIS 58 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 2dl0A12 THR 59 H 0.10 0.11 -0.19 -0.55 8.28 7.75 2dl0A12 THR 59 HA 0.02 0.12 0.47 -0.75 4.39 4.24 2dl0A12 THR 59 HB 0.03 0.03 -0.00 -0.04 4.32 4.33 2dl0A12 THR 59 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 2dl0A12 CYS 60 H 0.07 0.02 -0.31 -0.55 8.50 7.73 2dl0A12 CYS 60 HA 0.09 0.09 0.37 -0.75 4.58 4.37 2dl0A12 CYS 60 HB2 0.09 -0.03 0.20 -0.04 2.97 3.19 2dl0A12 CYS 60 HB3 0.16 0.00 -0.04 -0.04 2.97 3.06 2dl0A12 LEU 61 H 0.03 0.54 -0.15 -0.55 8.37 8.24 2dl0A12 LEU 61 HA -0.11 0.05 0.50 -0.75 4.35 4.05 2dl0A12 LEU 61 HB2 -0.03 0.14 0.08 -0.04 1.64 1.79 2dl0A12 LEU 61 HB3 -0.16 -0.09 0.01 -0.04 1.64 1.36 2dl0A12 LEU 61 HG -0.06 0.03 0.01 -0.04 1.64 1.57 2dl0A12 LEU 61 HD13 -0.10 -0.03 -0.05 -0.04 0.93 0.72 2dl0A12 LEU 61 HD23 -0.25 0.00 -0.05 -0.04 0.89 0.55 2dl0A12 GLN 62 H 0.05 0.34 -0.14 -0.55 8.47 8.17 2dl0A12 GLN 62 HA 0.02 0.32 0.41 -0.75 4.36 4.36 2dl0A12 GLN 62 HB2 0.03 0.01 0.22 -0.04 2.15 2.37 2dl0A12 GLN 62 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.95 2dl0A12 GLN 62 HG2 0.08 0.12 0.12 -0.04 2.40 2.68 2dl0A12 GLN 62 HG3 0.08 0.00 0.02 -0.04 2.39 2.45 2dl0A12 GLN 62 HE21 0.03 0.10 0.09 -0.04 6.97 7.15 2dl0A12 GLN 62 HE22 0.01 -0.05 0.02 -0.04 7.69 7.63 2dl0A12 GLU 63 H 0.03 0.42 -0.37 -0.55 8.60 8.13 2dl0A12 GLU 63 HA 0.02 0.03 0.38 -0.75 4.29 3.97 2dl0A12 GLU 63 HB2 0.05 0.17 0.13 -0.04 2.09 2.41 2dl0A12 GLU 63 HB3 0.04 -0.02 0.00 -0.04 1.99 1.98 2dl0A12 GLU 63 HG2 0.02 -0.06 0.01 -0.04 2.34 2.27 2dl0A12 GLU 63 HG3 0.04 0.12 -0.00 -0.04 2.34 2.46 2dl0A12 ALA 64 H 0.02 0.23 -0.25 -0.55 8.40 7.85 2dl0A12 ALA 64 HA 0.04 0.08 0.44 -0.75 4.34 4.14 2dl0A12 ALA 64 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 2dl0A12 GLY 65 H 0.01 0.26 -0.34 -0.55 8.43 7.81 2dl0A12 GLY 65 HA2 0.02 0.08 0.21 -0.51 4.01 3.81 2dl0A12 GLY 65 HA3 0.03 0.14 0.80 -0.51 4.01 4.48 2dl0A12 ILE 66 H -0.02 0.28 0.07 -0.55 8.25 8.03 2dl0A12 ILE 66 HA 0.05 -0.02 0.51 -0.75 4.18 3.96 2dl0A12 ILE 66 HB -0.13 0.00 -0.09 -0.04 1.89 1.64 2dl0A12 ILE 66 HG12 -0.18 -0.01 -0.06 -0.04 1.49 1.21 2dl0A12 ILE 66 HG13 -0.11 0.06 0.00 -0.04 1.21 1.13 2dl0A12 ILE 66 HG23 -0.20 -0.05 -0.13 -0.04 0.93 0.51 2dl0A12 ILE 66 HD13 -0.68 -0.01 -0.03 -0.04 0.88 0.12 2dl0A12 THR 67 H 0.02 0.02 0.25 -0.55 8.28 8.02 2dl0A12 THR 67 HA 0.03 0.25 0.86 -0.75 4.39 4.78 2dl0A12 THR 67 HB 0.01 -0.02 0.08 -0.04 4.32 4.35 2dl0A12 THR 67 HG23 0.01 0.03 -0.26 -0.04 1.22 0.96 2dl0A12 GLU 68 H -0.02 -0.01 0.14 -0.55 8.60 8.17 2dl0A12 GLU 68 HA -0.04 0.12 0.47 -0.75 4.29 4.09 2dl0A12 GLU 68 HB2 -0.23 -0.14 0.16 -0.04 2.09 1.84 2dl0A12 GLU 68 HB3 -0.21 0.15 0.16 -0.04 1.99 2.05 2dl0A12 GLU 68 HG2 0.00 -0.07 0.13 -0.04 2.34 2.36 2dl0A12 GLU 68 HG3 -0.54 0.07 0.09 -0.04 2.34 1.93 2dl0A12 GLU 69 H 0.02 0.34 0.39 -0.55 8.60 8.80 2dl0A12 GLU 69 HA 0.00 0.06 0.32 -0.75 4.29 3.91 2dl0A12 GLU 69 HB2 0.05 0.11 0.19 -0.04 2.09 2.41 2dl0A12 GLU 69 HB3 0.03 -0.01 0.08 -0.04 1.99 2.04 2dl0A12 GLU 69 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.28 2dl0A12 GLU 69 HG3 0.05 0.02 0.07 -0.04 2.34 2.44 2dl0A12 ARG 70 H 0.03 0.01 -0.56 -0.55 8.46 7.40 2dl0A12 ARG 70 HA 0.05 0.14 0.45 -0.75 4.34 4.23 2dl0A12 ARG 70 HB2 0.06 0.02 0.05 -0.04 1.90 1.99 2dl0A12 ARG 70 HB3 0.16 -0.04 0.02 -0.04 1.80 1.89 2dl0A12 ARG 70 HG2 0.13 0.03 -0.05 -0.04 1.67 1.74 2dl0A12 ARG 70 HG3 0.10 0.01 -0.04 -0.04 1.67 1.70 2dl0A12 ARG 70 HD2 0.03 0.04 0.02 -0.04 3.22 3.27 2dl0A12 ARG 70 HD3 0.04 -0.02 0.02 -0.04 3.22 3.22 2dl0A12 HIS 71 H 0.18 0.33 -0.12 -0.55 8.41 8.25 2dl0A12 HIS 71 HA 0.03 0.17 0.65 -0.75 4.63 4.73 2dl0A12 HIS 71 HB2 0.11 0.02 0.13 -0.04 3.26 3.49 2dl0A12 HIS 71 HB3 0.24 0.01 -0.01 -0.04 3.20 3.38 2dl0A12 HIS 71 HD2 0.03 -0.12 -0.24 -0.04 6.97 6.59 2dl0A12 HIS 71 HE1 -0.08 0.03 0.00 -0.04 7.75 7.66 2dl0A12 ILE 72 H 0.04 0.60 -0.05 -0.55 8.25 8.29 2dl0A12 ILE 72 HA -0.10 0.03 0.29 -0.75 4.18 3.65 2dl0A12 ILE 72 HB -0.15 0.05 -0.03 -0.04 1.89 1.71 2dl0A12 ILE 72 HG12 -0.06 0.00 -0.19 -0.04 1.49 1.21 2dl0A12 ILE 72 HG13 -0.03 -0.02 -0.32 -0.04 1.21 0.80 2dl0A12 ILE 72 HG23 -0.29 0.01 -0.10 -0.04 0.93 0.51 2dl0A12 ILE 72 HD13 0.08 0.07 -0.38 -0.04 0.88 0.62 2dl0A12 ARG 73 H -0.04 0.34 -0.45 -0.55 8.46 7.76 2dl0A12 ARG 73 HA -0.07 0.04 0.42 -0.75 4.34 3.98 2dl0A12 ARG 73 HB2 -0.02 0.11 0.09 -0.04 1.90 2.04 2dl0A12 ARG 73 HB3 -0.02 0.01 -0.04 -0.04 1.80 1.71 2dl0A12 ARG 73 HG2 -0.11 -0.09 0.01 -0.04 1.67 1.44 2dl0A12 ARG 73 HG3 -0.03 0.04 0.04 -0.04 1.67 1.69 2dl0A12 ARG 73 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 2dl0A12 ARG 73 HD3 -0.04 -0.02 0.01 -0.04 3.22 3.13 2dl0A12 LYS 74 H -0.01 0.23 -0.30 -0.55 8.42 7.79 2dl0A12 LYS 74 HA -0.02 0.07 0.38 -0.75 4.32 4.00 2dl0A12 LYS 74 HB2 -0.05 0.06 0.14 -0.04 1.87 1.98 2dl0A12 LYS 74 HB3 -0.06 0.03 0.19 -0.04 1.79 1.91 2dl0A12 LYS 74 HG2 -0.13 -0.03 -0.25 -0.04 1.46 1.01 2dl0A12 LYS 74 HG3 -0.08 -0.01 -0.02 -0.04 1.46 1.32 2dl0A12 LYS 74 HD2 -0.11 -0.02 0.01 -0.04 1.69 1.53 2dl0A12 LYS 74 HD3 -0.18 -0.04 -0.08 -0.04 1.68 1.35 2dl0A12 LYS 74 HE2 -0.14 0.31 0.00 -0.04 2.99 3.12 2dl0A12 LYS 74 HE3 -0.10 -0.05 0.00 -0.04 2.99 2.79 2dl0A12 LEU 75 H -0.03 0.63 -0.14 -0.55 8.37 8.28 2dl0A12 LEU 75 HA -0.01 0.07 0.33 -0.75 4.35 3.99 2dl0A12 LEU 75 HB2 -0.04 0.05 0.08 -0.04 1.64 1.68 2dl0A12 LEU 75 HB3 0.09 -0.01 -0.07 -0.04 1.64 1.61 2dl0A12 LEU 75 HG -0.06 0.08 0.00 -0.04 1.64 1.61 2dl0A12 LEU 75 HD13 -0.39 -0.04 -0.11 -0.04 0.93 0.36 2dl0A12 LEU 75 HD23 -0.12 0.00 -0.04 -0.04 0.89 0.69 2dl0A12 LEU 76 H 0.01 0.48 -0.23 -0.55 8.37 8.08 2dl0A12 LEU 76 HA 0.07 0.02 0.35 -0.75 4.35 4.05 2dl0A12 LEU 76 HB2 -0.02 0.14 0.16 -0.04 1.64 1.88 2dl0A12 LEU 76 HB3 0.02 0.00 -0.05 -0.04 1.64 1.57 2dl0A12 LEU 76 HG -0.02 -0.01 -0.04 -0.04 1.64 1.52 2dl0A12 LEU 76 HD13 -0.10 -0.03 -0.09 -0.04 0.93 0.67 2dl0A12 LEU 76 HD23 0.03 -0.04 -0.19 -0.04 0.89 0.65 2dl0A12 SER 77 H 0.04 0.55 -0.28 -0.55 8.46 8.23 2dl0A12 SER 77 HA 0.06 0.03 0.45 -0.75 4.49 4.28 2dl0A12 SER 77 HB2 0.02 0.05 0.10 -0.04 3.95 4.08 2dl0A12 SER 77 HB3 0.03 0.08 0.07 -0.04 3.93 4.07 2dl0A12 ALA 78 H 0.14 0.40 -0.33 -0.55 8.40 8.07 2dl0A12 ALA 78 HA 0.20 0.10 0.57 -0.75 4.34 4.46 2dl0A12 ALA 78 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 2dl0A12 ALA 79 H 0.29 0.23 -0.38 -0.55 8.40 7.99 2dl0A12 ALA 79 HA -0.05 0.10 0.65 -0.75 4.34 4.28 2dl0A12 ALA 79 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 2dl0A12 ARG 80 H 0.11 0.61 0.08 -0.55 8.46 8.71 2dl0A12 ARG 80 HA 0.05 0.16 0.48 -0.75 4.34 4.28 2dl0A12 ARG 80 HB2 0.04 -0.05 0.12 -0.04 1.90 1.97 2dl0A12 ARG 80 HB3 0.05 -0.00 0.14 -0.04 1.80 1.95 2dl0A12 ARG 80 HG2 0.08 0.09 0.19 -0.04 1.67 1.99 2dl0A12 ARG 80 HG3 0.05 -0.01 -0.22 -0.04 1.67 1.45 2dl0A12 ARG 80 HD2 0.04 -0.05 -0.04 -0.04 3.22 3.12 2dl0A12 ARG 80 HD3 0.04 -0.08 -0.14 -0.04 3.22 2.99 2dl0A12 LEU 81 H 0.14 0.08 -0.86 -0.55 8.37 7.19 2dl0A12 LEU 81 HA 0.07 0.14 0.65 -0.75 4.35 4.45 2dl0A12 LEU 81 HB2 0.15 0.07 -0.02 -0.04 1.64 1.80 2dl0A12 LEU 81 HB3 0.09 -0.08 0.13 -0.04 1.64 1.74 2dl0A12 LEU 81 HG 0.08 0.03 -0.02 -0.04 1.64 1.69 2dl0A12 LEU 81 HD13 0.07 -0.06 0.03 -0.04 0.93 0.92 2dl0A12 LEU 81 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 2dl0A12 PHE 82 H 0.18 0.40 -0.58 -0.55 8.34 7.78 2dl0A12 PHE 82 HA 0.02 0.06 0.63 -0.75 4.62 4.58 2dl0A12 PHE 82 HB2 -0.12 0.06 0.08 -0.04 3.15 3.13 2dl0A12 PHE 82 HB3 -0.16 0.12 0.21 -0.04 3.06 3.19 2dl0A12 PHE 82 HD2 -0.07 0.02 -0.01 -0.04 7.28 7.18 2dl0A12 PHE 82 HE2 -0.05 -0.02 -0.10 -0.04 7.38 7.18 2dl0A12 PHE 82 HZ -0.04 -0.01 -0.13 -0.04 7.32 7.10 2dl0A12 LYS 83 H -0.18 0.25 0.09 -0.55 8.42 8.02 2dl0A12 LYS 83 HA -0.21 0.11 0.78 -0.75 4.32 4.25 2dl0A12 LYS 83 HB2 -0.08 0.01 -0.05 -0.04 1.87 1.72 2dl0A12 LYS 83 HB3 -0.11 -0.02 0.12 -0.04 1.79 1.74 2dl0A12 LYS 83 HG2 -0.11 0.01 -0.26 -0.04 1.46 1.05 2dl0A12 LYS 83 HG3 -0.11 0.03 -0.07 -0.04 1.46 1.27 2dl0A12 LYS 83 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.53 2dl0A12 LYS 83 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.56 2dl0A12 LYS 83 HE2 -0.05 -0.00 -0.04 -0.04 2.99 2.85 2dl0A12 LYS 83 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 2dl0A12 LEU 84 H -0.32 0.15 0.09 -0.55 8.37 7.75 2dl0A12 LEU 84 HA -0.42 0.09 0.42 -0.75 4.35 3.68 2dl0A12 LEU 84 HB2 -0.15 -0.06 0.09 -0.04 1.64 1.47 2dl0A12 LEU 84 HB3 -0.11 0.11 -0.07 -0.04 1.64 1.53 2dl0A12 LEU 84 HG -0.44 0.01 -0.09 -0.04 1.64 1.07 2dl0A12 LEU 84 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.92 2dl0A12 LEU 84 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.85 2dl0A12 PRO 85 HA -0.07 0.09 0.40 -0.51 4.44 4.35 2dl0A12 PRO 85 HB2 -0.03 0.10 -0.09 -0.04 2.28 2.22 2dl0A12 PRO 85 HB3 -0.04 -0.00 0.08 -0.04 2.02 2.01 2dl0A12 PRO 85 HG2 -0.03 0.04 -0.01 -0.04 2.03 1.99 2dl0A12 PRO 85 HG3 -0.02 0.01 0.03 -0.04 2.03 2.01 2dl0A12 PRO 85 HD2 -0.09 0.03 0.16 -0.04 3.68 3.73 2dl0A12 PRO 85 HD3 -0.13 0.17 0.18 -0.04 3.65 3.83 2dl0A12 PRO 86 HA -0.03 -0.01 0.38 -0.51 4.44 4.27 2dl0A12 PRO 86 HB2 -0.02 0.00 -0.02 -0.04 2.28 2.21 2dl0A12 PRO 86 HB3 -0.02 0.02 0.08 -0.04 2.02 2.05 2dl0A12 PRO 86 HG2 -0.02 0.02 0.13 -0.04 2.03 2.11 2dl0A12 PRO 86 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 2dl0A12 PRO 86 HD2 -0.03 0.07 0.19 -0.04 3.68 3.87 2dl0A12 PRO 86 HD3 -0.04 0.17 0.18 -0.04 3.65 3.92 2dl0A12 GLY 87 H -0.02 0.08 0.04 -0.55 8.43 7.98 2dl0A12 GLY 87 HA2 -0.01 0.11 0.29 -0.51 4.01 3.89 2dl0A12 GLY 87 HA3 -0.01 0.20 0.78 -0.51 4.01 4.47 2dl0A12 PRO 88 HA -0.01 0.09 0.38 -0.51 4.44 4.39 2dl0A12 PRO 88 HB2 -0.01 0.10 0.11 -0.04 2.28 2.44 2dl0A12 PRO 88 HB3 -0.01 0.01 0.02 -0.04 2.02 2.00 2dl0A12 PRO 88 HG2 -0.01 0.07 0.02 -0.04 2.03 2.07 2dl0A12 PRO 88 HG3 -0.01 -0.01 -0.04 -0.04 2.03 1.93 2dl0A12 PRO 88 HD2 -0.01 0.22 0.21 -0.04 3.68 4.06 2dl0A12 PRO 88 HD3 -0.01 -0.01 0.09 -0.04 3.65 3.68 2dl0A12 GLU 89 H -0.01 -0.11 -0.68 -0.55 8.60 7.26 2dl0A12 GLU 89 HA -0.00 0.06 0.31 -0.75 4.29 3.91 2dl0A12 GLU 89 HB2 -0.00 -0.06 0.04 -0.04 2.09 2.03 2dl0A12 GLU 89 HB3 -0.00 0.28 0.17 -0.04 1.99 2.39 2dl0A12 GLU 89 HG2 -0.00 -0.14 -0.32 -0.04 2.34 1.83 2dl0A12 GLU 89 HG3 -0.00 0.01 -0.21 -0.04 2.34 2.10 2dl0A12 ALA 90 H -0.00 0.09 0.08 -0.55 8.40 8.01 2dl0A12 ALA 90 HA -0.00 0.10 0.52 -0.75 4.34 4.21 2dl0A12 ALA 90 HB3 -0.00 0.05 -0.08 -0.04 1.41 1.33 2dl0A12 MET 91 H -0.00 0.12 0.13 -0.55 8.47 8.17 2dl0A12 MET 91 HA -0.01 0.07 0.64 -0.75 4.52 4.48 2dl0A12 MET 91 HB2 -0.00 -0.02 0.10 -0.04 2.15 2.19 2dl0A12 MET 91 HB3 -0.00 0.08 0.05 -0.04 2.03 2.12 2dl0A12 MET 91 HG2 -0.01 0.04 0.02 -0.04 2.63 2.64 2dl0A12 MET 91 HG3 -0.01 -0.13 0.13 -0.04 2.56 2.51 2dl0A12 MET 91 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 2dl0A12 SER 92 H -0.01 0.05 0.13 -0.55 8.46 8.08 2dl0A12 SER 92 HA -0.00 0.07 0.29 -0.75 4.49 4.09 2dl0A12 SER 92 HB2 -0.00 0.02 -0.03 -0.04 3.95 3.89 2dl0A12 SER 92 HB3 -0.01 0.02 0.11 -0.04 3.93 4.02 2dl0A12 GLY 93 H -0.00 0.11 0.00 -0.55 8.43 7.99 2dl0A12 GLY 93 HA2 -0.00 0.19 0.93 -0.51 4.01 4.61 2dl0A12 GLY 93 HA3 -0.00 0.04 0.36 -0.51 4.01 3.90 2dl0A12 PRO 94 HA -0.00 -0.00 0.47 -0.51 4.44 4.39 2dl0A12 PRO 94 HB2 -0.00 0.23 0.14 -0.04 2.28 2.61 2dl0A12 PRO 94 HB3 -0.00 -0.02 0.12 -0.04 2.02 2.08 2dl0A12 PRO 94 HG2 -0.00 0.07 0.13 -0.04 2.03 2.18 2dl0A12 PRO 94 HG3 -0.00 0.02 0.10 -0.04 2.03 2.11 2dl0A12 PRO 94 HD2 -0.00 0.06 0.19 -0.04 3.68 3.88 2dl0A12 PRO 94 HD3 -0.00 0.12 0.17 -0.04 3.65 3.89 2dl0A12 SER 95 H -0.00 0.24 0.30 -0.55 8.46 8.44 2dl0A12 SER 95 HA -0.00 0.04 0.30 -0.75 4.49 4.08 2dl0A12 SER 95 HB2 -0.00 0.05 0.12 -0.04 3.95 4.07 2dl0A12 SER 95 HB3 -0.00 -0.09 0.16 -0.04 3.93 3.96 2dl0A12 SER 96 H -0.00 -0.02 -0.10 -0.55 8.46 7.79 2dl0A12 SER 96 HA -0.00 0.11 0.56 -0.75 4.49 4.41 2dl0A12 SER 96 HB2 -0.00 -0.02 -0.01 -0.04 3.95 3.88 2dl0A12 SER 96 HB3 -0.00 0.03 0.05 -0.04 3.93 3.97 2dl0A12 GLY 97 H -0.00 0.13 0.06 -0.55 8.43 8.07 2dl0A12 GLY 97 HA2 -0.00 0.30 0.71 -0.51 4.01 4.51 2dl0A12 GLY 97 HA3 -0.00 0.06 0.17 -0.51 4.01 3.72