============================================================================= 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. HIS 39 0.900 -5.837 -2.740 -17.062 -99.200 -91.000 PHE 41 1.000 -0.733 -1.788 -13.619 -99.200 -91.000 TYR 50 0.840 1.390 9.026 -8.806 -99.200 -91.000 TYR 69 0.840 -3.975 4.685 -11.029 -99.200 -91.000 PHE 71 1.000 -0.553 6.735 -5.225 -99.200 -91.000 HIS 79 0.900 -3.827 -15.411 0.899 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ecwA12 GLY 1 HA2 0.00 -0.04 0.17 -0.51 4.01 3.63 2ecwA12 GLY 1 HA3 0.00 -0.04 0.16 -0.51 4.01 3.62 2ecwA12 SER 2 H 0.00 0.21 0.16 -0.55 8.46 8.28 2ecwA12 SER 2 HA 0.00 0.12 0.60 -0.75 4.49 4.45 2ecwA12 SER 2 HB2 0.00 0.13 -0.18 -0.04 3.95 3.87 2ecwA12 SER 2 HB3 0.00 -0.05 -0.07 -0.04 3.93 3.78 2ecwA12 SER 3 H 0.00 0.28 0.21 -0.55 8.46 8.40 2ecwA12 SER 3 HA 0.00 0.14 0.65 -0.75 4.49 4.53 2ecwA12 SER 3 HB2 0.00 0.05 -0.28 -0.04 3.95 3.68 2ecwA12 SER 3 HB3 0.00 -0.01 -0.06 -0.04 3.93 3.83 2ecwA12 GLY 4 H 0.00 0.14 0.14 -0.55 8.43 8.17 2ecwA12 GLY 4 HA2 0.00 0.00 0.36 -0.51 4.01 3.86 2ecwA12 GLY 4 HA3 0.00 0.22 0.87 -0.51 4.01 4.59 2ecwA12 SER 5 H 0.00 0.24 0.17 -0.55 8.46 8.32 2ecwA12 SER 5 HA 0.00 0.14 0.67 -0.75 4.49 4.55 2ecwA12 SER 5 HB2 0.00 0.10 -0.08 -0.04 3.95 3.92 2ecwA12 SER 5 HB3 0.00 -0.05 -0.01 -0.04 3.93 3.83 2ecwA12 SER 6 H 0.00 0.32 0.18 -0.55 8.46 8.42 2ecwA12 SER 6 HA 0.00 0.09 0.52 -0.75 4.49 4.34 2ecwA12 SER 6 HB2 0.00 0.01 -0.11 -0.04 3.95 3.81 2ecwA12 SER 6 HB3 0.00 -0.05 0.09 -0.04 3.93 3.93 2ecwA12 GLY 7 H 0.00 0.10 0.14 -0.55 8.43 8.12 2ecwA12 GLY 7 HA2 0.00 0.01 0.34 -0.51 4.01 3.85 2ecwA12 GLY 7 HA3 0.00 0.21 0.85 -0.51 4.01 4.56 2ecwA12 MET 8 H 0.00 0.13 0.13 -0.55 8.47 8.18 2ecwA12 MET 8 HA 0.00 0.17 0.78 -0.75 4.52 4.71 2ecwA12 MET 8 HB2 0.00 0.02 -0.03 -0.04 2.15 2.09 2ecwA12 MET 8 HB3 0.00 0.10 -0.18 -0.04 2.03 1.91 2ecwA12 MET 8 HG2 0.00 -0.10 -0.08 -0.04 2.63 2.41 2ecwA12 MET 8 HG3 0.00 0.01 0.13 -0.04 2.56 2.66 2ecwA12 MET 8 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 2ecwA12 ALA 9 H 0.00 0.29 0.12 -0.55 8.40 8.27 2ecwA12 ALA 9 HA 0.00 0.06 0.47 -0.75 4.34 4.12 2ecwA12 ALA 9 HB3 0.00 0.00 -0.15 -0.04 1.41 1.22 2ecwA12 SER 10 H 0.00 0.23 0.16 -0.55 8.46 8.30 2ecwA12 SER 10 HA 0.00 0.18 0.92 -0.75 4.49 4.83 2ecwA12 SER 10 HB2 0.00 0.02 -0.11 -0.04 3.95 3.82 2ecwA12 SER 10 HB3 0.00 0.00 0.06 -0.04 3.93 3.95 2ecwA12 SER 11 H 0.00 0.21 0.09 -0.55 8.46 8.21 2ecwA12 SER 11 HA 0.00 0.19 0.99 -0.75 4.49 4.91 2ecwA12 SER 11 HB2 0.00 -0.01 -0.06 -0.04 3.95 3.84 2ecwA12 SER 11 HB3 0.00 0.01 0.17 -0.04 3.93 4.06 2ecwA12 VAL 12 H 0.00 0.31 0.11 -0.55 8.24 8.11 2ecwA12 VAL 12 HA -0.00 0.11 0.64 -0.75 4.13 4.13 2ecwA12 VAL 12 HB 0.00 0.07 -0.20 -0.04 2.12 1.95 2ecwA12 VAL 12 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.83 2ecwA12 VAL 12 HG23 -0.00 -0.02 -0.02 -0.04 0.95 0.87 2ecwA12 LEU 13 H -0.00 0.28 0.16 -0.55 8.37 8.26 2ecwA12 LEU 13 HA -0.00 0.10 0.54 -0.75 4.35 4.23 2ecwA12 LEU 13 HB2 -0.00 0.02 0.02 -0.04 1.64 1.64 2ecwA12 LEU 13 HB3 0.00 0.13 -0.21 -0.04 1.64 1.51 2ecwA12 LEU 13 HG -0.00 -0.05 -0.07 -0.04 1.64 1.48 2ecwA12 LEU 13 HD13 -0.00 0.01 -0.41 -0.04 0.93 0.48 2ecwA12 LEU 13 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.74 2ecwA12 GLU 14 H -0.00 0.19 0.09 -0.55 8.60 8.34 2ecwA12 GLU 14 HA -0.00 0.14 0.92 -0.75 4.29 4.59 2ecwA12 GLU 14 HB2 -0.00 -0.01 0.01 -0.04 2.09 2.05 2ecwA12 GLU 14 HB3 -0.00 -0.00 0.12 -0.04 1.99 2.07 2ecwA12 GLU 14 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 2ecwA12 GLU 14 HG3 -0.00 0.16 -0.16 -0.04 2.34 2.29 2ecwA12 MET 15 H -0.00 0.15 0.12 -0.55 8.47 8.19 2ecwA12 MET 15 HA -0.00 -0.00 0.32 -0.75 4.52 4.08 2ecwA12 MET 15 HB2 -0.00 -0.02 0.11 -0.04 2.15 2.20 2ecwA12 MET 15 HB3 -0.00 0.03 -0.05 -0.04 2.03 1.97 2ecwA12 MET 15 HG2 -0.00 0.00 0.11 -0.04 2.63 2.70 2ecwA12 MET 15 HG3 -0.00 0.02 0.03 -0.04 2.56 2.57 2ecwA12 MET 15 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.05 2ecwA12 ILE 16 H -0.00 0.12 0.18 -0.55 8.25 8.00 2ecwA12 ILE 16 HA -0.00 0.14 0.95 -0.75 4.18 4.51 2ecwA12 ILE 16 HB -0.00 -0.03 0.12 -0.04 1.89 1.94 2ecwA12 ILE 16 HG12 -0.00 -0.01 -0.01 -0.04 1.49 1.43 2ecwA12 ILE 16 HG13 -0.00 0.23 -0.01 -0.04 1.21 1.39 2ecwA12 ILE 16 HG23 -0.00 0.01 -0.16 -0.04 0.93 0.74 2ecwA12 ILE 16 HD13 -0.00 -0.02 0.02 -0.04 0.88 0.84 2ecwA12 LYS 17 H -0.01 0.17 0.13 -0.55 8.42 8.16 2ecwA12 LYS 17 HA -0.01 0.08 0.50 -0.75 4.32 4.14 2ecwA12 LYS 17 HB2 -0.01 0.09 0.13 -0.04 1.87 2.04 2ecwA12 LYS 17 HB3 -0.01 -0.04 0.16 -0.04 1.79 1.86 2ecwA12 LYS 17 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 2ecwA12 LYS 17 HG3 -0.01 -0.18 0.02 -0.04 1.46 1.25 2ecwA12 LYS 17 HD2 -0.01 0.04 0.00 -0.04 1.69 1.69 2ecwA12 LYS 17 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.66 2ecwA12 LYS 17 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 2ecwA12 LYS 17 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2ecwA12 GLU 18 H -0.01 0.20 0.15 -0.55 8.60 8.40 2ecwA12 GLU 18 HA -0.01 0.20 0.83 -0.75 4.29 4.55 2ecwA12 GLU 18 HB2 -0.00 -0.00 0.14 -0.04 2.09 2.18 2ecwA12 GLU 18 HB3 -0.00 0.05 0.20 -0.04 1.99 2.19 2ecwA12 GLU 18 HG2 -0.00 0.03 -0.06 -0.04 2.34 2.27 2ecwA12 GLU 18 HG3 -0.00 0.07 -0.29 -0.04 2.34 2.08 2ecwA12 GLU 19 H -0.02 -0.13 -0.26 -0.55 8.60 7.65 2ecwA12 GLU 19 HA -0.02 0.30 0.85 -0.75 4.29 4.67 2ecwA12 GLU 19 HB2 -0.02 -0.13 0.03 -0.04 2.09 1.93 2ecwA12 GLU 19 HB3 -0.02 0.08 -0.04 -0.04 1.99 1.97 2ecwA12 GLU 19 HG2 -0.01 0.06 -0.37 -0.04 2.34 1.98 2ecwA12 GLU 19 HG3 -0.01 -0.03 -0.07 -0.04 2.34 2.20 2ecwA12 VAL 20 H -0.02 -0.11 0.06 -0.55 8.24 7.61 2ecwA12 VAL 20 HA -0.06 0.19 0.52 -0.75 4.13 4.03 2ecwA12 VAL 20 HB -0.04 0.03 0.01 -0.04 2.12 2.08 2ecwA12 VAL 20 HG13 -0.03 0.01 0.01 -0.04 0.97 0.93 2ecwA12 VAL 20 HG23 -0.02 -0.02 -0.00 -0.04 0.95 0.86 2ecwA12 THR 21 H -0.02 -0.09 -0.19 -0.55 8.28 7.43 2ecwA12 THR 21 HA -0.02 -0.05 0.23 -0.75 4.39 3.79 2ecwA12 THR 21 HB -0.01 0.07 -0.23 -0.04 4.32 4.11 2ecwA12 THR 21 HG23 0.00 0.05 -0.38 -0.04 1.22 0.84 2ecwA12 CYS 22 H -0.00 0.15 0.13 -0.55 8.50 8.23 2ecwA12 CYS 22 HA 0.03 0.26 0.50 -0.75 4.58 4.62 2ecwA12 CYS 22 HB2 0.04 0.12 0.25 -0.04 2.97 3.33 2ecwA12 CYS 22 HB3 0.04 -0.27 0.28 -0.04 2.97 2.98 2ecwA12 PRO 23 HA 0.03 0.15 0.34 -0.51 4.44 4.45 2ecwA12 PRO 23 HB2 0.07 0.07 0.08 -0.04 2.28 2.46 2ecwA12 PRO 23 HB3 0.02 0.11 0.12 -0.04 2.02 2.22 2ecwA12 PRO 23 HG2 0.37 -0.05 -0.05 -0.04 2.03 2.25 2ecwA12 PRO 23 HG3 0.17 0.06 0.03 -0.04 2.03 2.25 2ecwA12 PRO 23 HD2 0.22 -0.08 0.27 -0.04 3.68 4.05 2ecwA12 PRO 23 HD3 -0.02 0.41 0.23 -0.04 3.65 4.22 2ecwA12 ILE 24 H 0.09 -0.21 -0.90 -0.55 8.25 6.68 2ecwA12 ILE 24 HA 0.03 0.32 0.89 -0.75 4.18 4.67 2ecwA12 ILE 24 HB 0.07 -0.24 0.13 -0.04 1.89 1.80 2ecwA12 ILE 24 HG12 -0.02 0.12 -0.06 -0.04 1.49 1.49 2ecwA12 ILE 24 HG13 0.07 -0.02 -0.31 -0.04 1.21 0.92 2ecwA12 ILE 24 HG23 0.02 0.02 -0.09 -0.04 0.93 0.84 2ecwA12 ILE 24 HD13 -0.05 -0.03 -0.06 -0.04 0.88 0.70 2ecwA12 CYS 25 H 0.05 -0.07 0.10 -0.55 8.50 8.04 2ecwA12 CYS 25 HA 0.02 0.23 0.63 -0.75 4.58 4.71 2ecwA12 CYS 25 HB2 0.02 0.07 0.05 -0.04 2.97 3.06 2ecwA12 CYS 25 HB3 0.03 0.00 0.08 -0.04 2.97 3.04 2ecwA12 LEU 26 H 0.03 0.04 -0.06 -0.55 8.37 7.84 2ecwA12 LEU 26 HA 0.01 0.19 0.20 -0.75 4.35 3.99 2ecwA12 LEU 26 HB2 0.01 0.24 -0.04 -0.04 1.64 1.81 2ecwA12 LEU 26 HB3 0.01 -0.07 0.14 -0.04 1.64 1.68 2ecwA12 LEU 26 HG 0.02 0.01 -0.49 -0.04 1.64 1.14 2ecwA12 LEU 26 HD13 0.01 -0.00 -0.10 -0.04 0.93 0.79 2ecwA12 LEU 26 HD23 0.01 0.04 -0.13 -0.04 0.89 0.77 2ecwA12 GLU 27 H 0.02 -0.01 -0.05 -0.55 8.60 8.01 2ecwA12 GLU 27 HA 0.00 0.23 0.77 -0.75 4.29 4.54 2ecwA12 GLU 27 HB2 0.01 -0.08 -0.11 -0.04 2.09 1.88 2ecwA12 GLU 27 HB3 0.01 -0.03 0.07 -0.04 1.99 1.99 2ecwA12 GLU 27 HG2 0.01 0.00 -0.04 -0.04 2.34 2.27 2ecwA12 GLU 27 HG3 0.01 0.22 -0.81 -0.04 2.34 1.72 2ecwA12 LEU 28 H 0.00 0.18 0.11 -0.55 8.37 8.11 2ecwA12 LEU 28 HA -0.00 -0.01 0.36 -0.75 4.35 3.94 2ecwA12 LEU 28 HB2 -0.00 0.02 0.16 -0.04 1.64 1.78 2ecwA12 LEU 28 HB3 -0.00 0.00 0.03 -0.04 1.64 1.63 2ecwA12 LEU 28 HG -0.00 0.00 0.05 -0.04 1.64 1.64 2ecwA12 LEU 28 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.89 2ecwA12 LEU 28 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.76 2ecwA12 LEU 29 H -0.01 0.09 0.19 -0.55 8.37 8.09 2ecwA12 LEU 29 HA 0.01 -0.04 0.53 -0.75 4.35 4.10 2ecwA12 LEU 29 HB2 -0.03 0.02 0.15 -0.04 1.64 1.74 2ecwA12 LEU 29 HB3 -0.02 -0.00 -0.10 -0.04 1.64 1.48 2ecwA12 LEU 29 HG -0.02 -0.11 0.14 -0.04 1.64 1.62 2ecwA12 LEU 29 HD13 -0.06 0.11 -0.08 -0.04 0.93 0.86 2ecwA12 LEU 29 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2ecwA12 LYS 30 H 0.01 0.08 0.25 -0.55 8.42 8.21 2ecwA12 LYS 30 HA -0.01 0.14 0.74 -0.75 4.32 4.43 2ecwA12 LYS 30 HB2 0.01 -0.11 0.20 -0.04 1.87 1.94 2ecwA12 LYS 30 HB3 0.00 0.04 0.02 -0.04 1.79 1.81 2ecwA12 LYS 30 HG2 -0.00 0.02 -0.00 -0.04 1.46 1.43 2ecwA12 LYS 30 HG3 0.00 0.15 -0.07 -0.04 1.46 1.50 2ecwA12 LYS 30 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 2ecwA12 LYS 30 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 2ecwA12 LYS 30 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 2ecwA12 LYS 30 HE3 0.01 0.17 0.04 -0.04 2.99 3.18 2ecwA12 GLU 31 H -0.03 0.18 0.18 -0.55 8.60 8.39 2ecwA12 GLU 31 HA -0.04 0.13 0.34 -0.75 4.29 3.97 2ecwA12 GLU 31 HB2 -0.01 -0.04 -0.22 -0.04 2.09 1.79 2ecwA12 GLU 31 HB3 -0.01 0.03 0.20 -0.04 1.99 2.17 2ecwA12 GLU 31 HG2 -0.04 0.06 0.05 -0.04 2.34 2.37 2ecwA12 GLU 31 HG3 -0.03 -0.05 0.03 -0.04 2.34 2.26 2ecwA12 PRO 32 HA 0.01 0.18 0.36 -0.51 4.44 4.49 2ecwA12 PRO 32 HB2 -0.06 0.01 -0.29 -0.04 2.28 1.90 2ecwA12 PRO 32 HB3 -0.02 -0.14 -0.38 -0.04 2.02 1.44 2ecwA12 PRO 32 HG2 -0.05 0.08 -0.03 -0.04 2.03 1.99 2ecwA12 PRO 32 HG3 -0.04 0.02 -0.12 -0.04 2.03 1.84 2ecwA12 PRO 32 HD2 -0.04 0.20 0.10 -0.04 3.68 3.90 2ecwA12 PRO 32 HD3 -0.02 0.03 -0.81 -0.04 3.65 2.81 2ecwA12 VAL 33 H 0.02 0.34 0.22 -0.55 8.24 8.26 2ecwA12 VAL 33 HA -0.04 0.23 1.07 -0.75 4.13 4.63 2ecwA12 VAL 33 HB -0.04 0.08 -0.19 -0.04 2.12 1.93 2ecwA12 VAL 33 HG13 -0.02 0.00 -0.22 -0.04 0.97 0.69 2ecwA12 VAL 33 HG23 0.03 -0.02 0.04 -0.04 0.95 0.95 2ecwA12 SER 34 H -0.05 0.41 0.17 -0.55 8.46 8.44 2ecwA12 SER 34 HA -0.11 0.02 0.21 -0.75 4.49 3.86 2ecwA12 SER 34 HB2 -0.05 0.01 -0.02 -0.04 3.95 3.85 2ecwA12 SER 34 HB3 -0.07 0.03 -0.10 -0.04 3.93 3.75 2ecwA12 ALA 35 H -0.09 0.12 -0.01 -0.55 8.40 7.87 2ecwA12 ALA 35 HA -0.12 0.22 0.87 -0.75 4.34 4.56 2ecwA12 ALA 35 HB3 -0.22 0.00 0.05 -0.04 1.41 1.21 2ecwA12 ASP 36 H -0.07 0.21 0.10 -0.55 8.40 8.10 2ecwA12 ASP 36 HA -0.04 0.11 0.34 -0.75 4.63 4.29 2ecwA12 ASP 36 HB2 0.01 0.04 0.12 -0.04 2.71 2.84 2ecwA12 ASP 36 HB3 0.00 -0.00 0.04 -0.04 2.70 2.70 2ecwA12 CYS 37 H -0.11 0.02 -0.50 -0.55 8.50 7.36 2ecwA12 CYS 37 HA -0.18 0.21 0.59 -0.75 4.58 4.45 2ecwA12 CYS 37 HB2 -0.66 0.04 0.15 -0.04 2.97 2.46 2ecwA12 CYS 37 HB3 -0.16 0.04 0.02 -0.04 2.97 2.84 2ecwA12 ASN 38 H -0.11 0.40 -0.71 -0.55 8.53 7.56 2ecwA12 ASN 38 HA -0.06 0.04 0.25 -0.75 4.76 4.24 2ecwA12 ASN 38 HB2 -0.07 0.00 -0.30 -0.04 2.88 2.48 2ecwA12 ASN 38 HB3 -0.00 -0.03 0.22 -0.04 2.79 2.94 2ecwA12 ASN 38 HD21 -0.04 -0.04 0.05 -0.04 7.03 6.96 2ecwA12 ASN 38 HD22 -0.03 0.01 0.03 -0.04 7.74 7.72 2ecwA12 HIS 39 H -0.08 -0.03 -0.72 -0.55 8.41 7.04 2ecwA12 HIS 39 HA -0.26 0.22 0.97 -0.75 4.63 4.80 2ecwA12 HIS 39 HB2 0.03 -0.15 0.03 -0.04 3.26 3.13 2ecwA12 HIS 39 HB3 -0.16 -0.01 -0.06 -0.04 3.20 2.93 2ecwA12 HIS 39 HD2 0.17 -0.24 0.01 -0.04 6.97 6.86 2ecwA12 HIS 39 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 2ecwA12 SER 40 H -0.42 0.27 0.11 -0.55 8.46 7.88 2ecwA12 SER 40 HA -0.29 0.49 0.87 -0.75 4.49 4.80 2ecwA12 SER 40 HB2 -0.14 -0.07 -0.35 -0.04 3.95 3.35 2ecwA12 SER 40 HB3 -0.15 -0.04 -0.33 -0.04 3.93 3.38 2ecwA12 PHE 41 H 0.00 0.36 0.18 -0.55 8.34 8.32 2ecwA12 PHE 41 HA -0.01 0.16 0.81 -0.75 4.62 4.83 2ecwA12 PHE 41 HB2 0.02 0.02 -0.05 -0.04 3.15 3.10 2ecwA12 PHE 41 HB3 0.01 -0.11 0.09 -0.04 3.06 3.01 2ecwA12 PHE 41 HD2 -0.02 -0.01 -0.07 -0.04 7.28 7.13 2ecwA12 PHE 41 HE2 -0.06 0.06 -0.14 -0.04 7.38 7.20 2ecwA12 PHE 41 HZ 0.06 -0.07 -0.11 -0.04 7.32 7.16 2ecwA12 CYS 42 H 0.15 0.09 0.18 -0.55 8.50 8.37 2ecwA12 CYS 42 HA 0.05 0.18 0.37 -0.75 4.58 4.43 2ecwA12 CYS 42 HB2 0.07 -0.17 0.25 -0.04 2.97 3.08 2ecwA12 CYS 42 HB3 0.05 0.09 0.17 -0.04 2.97 3.23 2ecwA12 ARG 43 H 0.04 0.50 0.12 -0.55 8.46 8.56 2ecwA12 ARG 43 HA 0.05 0.08 0.39 -0.75 4.34 4.10 2ecwA12 ARG 43 HB2 0.02 0.43 0.26 -0.04 1.90 2.57 2ecwA12 ARG 43 HB3 0.03 -0.13 0.09 -0.04 1.80 1.75 2ecwA12 ARG 43 HG2 0.02 -0.03 -0.00 -0.04 1.67 1.62 2ecwA12 ARG 43 HG3 0.04 -0.04 -0.09 -0.04 1.67 1.55 2ecwA12 ARG 43 HD2 0.01 -0.02 0.08 -0.04 3.22 3.25 2ecwA12 ARG 43 HD3 0.00 0.06 0.04 -0.04 3.22 3.28 2ecwA12 ALA 44 H 0.05 -0.02 -0.51 -0.55 8.40 7.37 2ecwA12 ALA 44 HA 0.07 0.17 0.55 -0.75 4.34 4.38 2ecwA12 ALA 44 HB3 0.04 0.00 0.06 -0.04 1.41 1.48 2ecwA12 CYS 45 H 0.06 0.00 0.03 -0.55 8.50 8.04 2ecwA12 CYS 45 HA 0.04 0.04 0.38 -0.75 4.58 4.29 2ecwA12 CYS 45 HB2 0.11 -0.04 0.21 -0.04 2.97 3.21 2ecwA12 CYS 45 HB3 0.06 0.06 0.03 -0.04 2.97 3.08 2ecwA12 ILE 46 H 0.12 0.41 -0.28 -0.55 8.25 7.96 2ecwA12 ILE 46 HA -0.00 0.00 0.28 -0.75 4.18 3.71 2ecwA12 ILE 46 HB 0.22 -0.10 -0.06 -0.04 1.89 1.91 2ecwA12 ILE 46 HG12 0.28 0.03 -0.18 -0.04 1.49 1.58 2ecwA12 ILE 46 HG13 0.18 -0.01 0.03 -0.04 1.21 1.36 2ecwA12 ILE 46 HG23 0.14 -0.02 -0.19 -0.04 0.93 0.82 2ecwA12 ILE 46 HD13 0.14 -0.00 -0.05 -0.04 0.88 0.92 2ecwA12 THR 47 H 0.14 0.33 -0.58 -0.55 8.28 7.62 2ecwA12 THR 47 HA 0.35 0.03 0.53 -0.75 4.39 4.55 2ecwA12 THR 47 HB 0.11 0.07 0.25 -0.04 4.32 4.71 2ecwA12 THR 47 HG23 0.15 -0.03 -0.04 -0.04 1.22 1.26 2ecwA12 LEU 48 H 0.07 0.55 0.08 -0.55 8.37 8.53 2ecwA12 LEU 48 HA 0.00 0.05 0.47 -0.75 4.35 4.11 2ecwA12 LEU 48 HB2 0.03 -0.00 0.17 -0.04 1.64 1.79 2ecwA12 LEU 48 HB3 0.00 0.00 -0.03 -0.04 1.64 1.58 2ecwA12 LEU 48 HG 0.03 0.00 -0.03 -0.04 1.64 1.59 2ecwA12 LEU 48 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.84 2ecwA12 LEU 48 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 2ecwA12 ASN 49 H 0.03 0.64 0.09 -0.55 8.53 8.74 2ecwA12 ASN 49 HA -0.01 -0.00 0.33 -0.75 4.76 4.32 2ecwA12 ASN 49 HB2 -0.04 -0.08 0.04 -0.04 2.88 2.77 2ecwA12 ASN 49 HB3 -0.02 0.08 0.00 -0.04 2.79 2.81 2ecwA12 ASN 49 HD21 -0.03 -0.05 0.01 -0.04 7.03 6.92 2ecwA12 ASN 49 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.69 2ecwA12 TYR 50 H 0.15 0.30 -0.40 -0.55 8.29 7.79 2ecwA12 TYR 50 HA -0.04 0.06 0.44 -0.75 4.56 4.26 2ecwA12 TYR 50 HB2 0.06 -0.07 0.14 -0.04 3.06 3.14 2ecwA12 TYR 50 HB3 0.03 0.15 0.21 -0.04 2.98 3.33 2ecwA12 TYR 50 HD2 -0.25 -0.02 0.11 -0.04 7.15 6.94 2ecwA12 TYR 50 HE2 -0.60 0.02 -0.01 -0.04 6.85 6.22 2ecwA12 GLU 51 H -0.13 0.43 -0.18 -0.55 8.60 8.17 2ecwA12 GLU 51 HA -0.64 -0.03 0.33 -0.75 4.29 3.20 2ecwA12 GLU 51 HB2 -0.12 0.06 0.23 -0.04 2.09 2.22 2ecwA12 GLU 51 HB3 -0.18 -0.10 0.01 -0.04 1.99 1.69 2ecwA12 GLU 51 HG2 -0.23 0.09 0.16 -0.04 2.34 2.31 2ecwA12 GLU 51 HG3 -0.07 -0.10 0.02 -0.04 2.34 2.14 2ecwA12 SER 52 H -0.10 0.65 -0.14 -0.55 8.46 8.33 2ecwA12 SER 52 HA -0.08 -0.07 0.36 -0.75 4.49 3.94 2ecwA12 SER 52 HB2 -0.04 0.17 0.14 -0.04 3.95 4.17 2ecwA12 SER 52 HB3 -0.04 -0.07 -0.01 -0.04 3.93 3.76 2ecwA12 ASN 53 H -0.07 0.48 -0.24 -0.55 8.53 8.16 2ecwA12 ASN 53 HA -0.05 0.06 0.99 -0.75 4.76 5.00 2ecwA12 ASN 53 HB2 -0.01 0.01 0.03 -0.04 2.88 2.86 2ecwA12 ASN 53 HB3 -0.02 -0.07 -0.02 -0.04 2.79 2.64 2ecwA12 ASN 53 HD21 0.03 -0.07 -0.09 -0.04 7.03 6.86 2ecwA12 ASN 53 HD22 0.04 -0.03 0.23 -0.04 7.74 7.94 2ecwA12 ARG 54 H -0.08 0.05 0.09 -0.55 8.46 7.97 2ecwA12 ARG 54 HA -0.06 0.24 0.56 -0.75 4.34 4.33 2ecwA12 ARG 54 HB2 -0.07 -0.06 0.12 -0.04 1.90 1.84 2ecwA12 ARG 54 HB3 -0.04 -0.05 0.13 -0.04 1.80 1.80 2ecwA12 ARG 54 HG2 -0.32 0.10 0.05 -0.04 1.67 1.46 2ecwA12 ARG 54 HG3 -0.19 0.09 0.05 -0.04 1.67 1.59 2ecwA12 ARG 54 HD2 -0.06 -0.06 0.08 -0.04 3.22 3.14 2ecwA12 ARG 54 HD3 -0.15 -0.02 0.04 -0.04 3.22 3.05 2ecwA12 ASN 55 H 0.05 0.18 0.09 -0.55 8.53 8.30 2ecwA12 ASN 55 HA -0.00 0.16 0.68 -0.75 4.76 4.84 2ecwA12 ASN 55 HB2 -0.01 0.08 -0.43 -0.04 2.88 2.48 2ecwA12 ASN 55 HB3 -0.03 -0.02 -0.30 -0.04 2.79 2.40 2ecwA12 ASN 55 HD21 -0.00 0.19 0.01 -0.04 7.03 7.18 2ecwA12 ASN 55 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.67 2ecwA12 THR 56 H -0.01 0.18 0.06 -0.55 8.28 7.96 2ecwA12 THR 56 HA -0.01 0.05 0.54 -0.75 4.39 4.21 2ecwA12 THR 56 HB -0.01 0.03 0.10 -0.04 4.32 4.41 2ecwA12 THR 56 HG23 -0.01 0.00 0.08 -0.04 1.22 1.25 2ecwA12 ASP 57 H -0.01 0.18 0.25 -0.55 8.40 8.28 2ecwA12 ASP 57 HA -0.00 0.05 0.36 -0.75 4.63 4.28 2ecwA12 ASP 57 HB2 -0.01 0.18 0.32 -0.04 2.71 3.16 2ecwA12 ASP 57 HB3 -0.00 0.00 0.20 -0.04 2.70 2.86 2ecwA12 GLY 58 H -0.00 0.25 -0.11 -0.55 8.43 8.03 2ecwA12 GLY 58 HA2 0.05 0.03 0.33 -0.51 4.01 3.90 2ecwA12 GLY 58 HA3 0.01 0.08 0.46 -0.51 4.01 4.06 2ecwA12 LYS 59 H -0.04 0.13 -1.22 -0.55 8.42 6.73 2ecwA12 LYS 59 HA -0.19 -0.03 0.26 -0.75 4.32 3.61 2ecwA12 LYS 59 HB2 -0.06 -0.05 -0.15 -0.04 1.87 1.57 2ecwA12 LYS 59 HB3 -0.14 -0.04 -0.18 -0.04 1.79 1.39 2ecwA12 LYS 59 HG2 -0.05 0.05 -0.03 -0.04 1.46 1.39 2ecwA12 LYS 59 HG3 -0.04 -0.02 -0.07 -0.04 1.46 1.29 2ecwA12 LYS 59 HD2 -0.08 -0.06 -0.71 -0.04 1.69 0.79 2ecwA12 LYS 59 HD3 -0.10 0.01 -0.48 -0.04 1.68 1.06 2ecwA12 LYS 59 HE2 -0.01 0.03 -0.12 -0.04 2.99 2.84 2ecwA12 LYS 59 HE3 0.00 -0.02 -0.18 -0.04 2.99 2.75 2ecwA12 GLY 60 H -0.65 0.45 0.27 -0.55 8.43 7.94 2ecwA12 GLY 60 HA2 -0.20 0.26 0.94 -0.51 4.01 4.50 2ecwA12 GLY 60 HA3 -0.89 -0.02 0.34 -0.51 4.01 2.93 2ecwA12 ASN 61 H 0.05 0.35 0.10 -0.55 8.53 8.48 2ecwA12 ASN 61 HA 0.03 0.05 0.32 -0.75 4.76 4.41 2ecwA12 ASN 61 HB2 0.04 0.13 0.01 -0.04 2.88 3.02 2ecwA12 ASN 61 HB3 0.04 -0.04 -0.13 -0.04 2.79 2.62 2ecwA12 ASN 61 HD21 0.05 0.22 -0.15 -0.04 7.03 7.11 2ecwA12 ASN 61 HD22 0.01 0.04 -0.38 -0.04 7.74 7.37 2ecwA12 CYS 62 H 0.15 0.09 -0.05 -0.55 8.50 8.14 2ecwA12 CYS 62 HA 0.09 0.26 0.69 -0.75 4.58 4.87 2ecwA12 CYS 62 HB2 0.25 0.32 0.11 -0.04 2.97 3.62 2ecwA12 CYS 62 HB3 0.18 -0.36 0.11 -0.04 2.97 2.85 2ecwA12 PRO 63 HA -0.01 0.15 0.31 -0.51 4.44 4.38 2ecwA12 PRO 63 HB2 -0.06 0.07 0.05 -0.04 2.28 2.30 2ecwA12 PRO 63 HB3 -0.10 0.05 0.05 -0.04 2.02 1.99 2ecwA12 PRO 63 HG2 -0.49 0.02 -0.09 -0.04 2.03 1.42 2ecwA12 PRO 63 HG3 -0.53 -0.01 -0.02 -0.04 2.03 1.43 2ecwA12 PRO 63 HD2 -0.52 0.03 0.16 -0.04 3.68 3.31 2ecwA12 PRO 63 HD3 -0.24 0.34 0.17 -0.04 3.65 3.88 2ecwA12 VAL 64 H 0.11 -0.17 -1.05 -0.55 8.24 6.58 2ecwA12 VAL 64 HA 0.06 0.29 0.93 -0.75 4.13 4.66 2ecwA12 VAL 64 HB 0.26 -0.15 0.07 -0.04 2.12 2.26 2ecwA12 VAL 64 HG13 -0.06 0.03 -0.06 -0.04 0.97 0.84 2ecwA12 VAL 64 HG23 0.11 -0.00 -0.20 -0.04 0.95 0.81 2ecwA12 CYS 65 H 0.25 0.01 0.05 -0.55 8.50 8.26 2ecwA12 CYS 65 HA 0.10 0.30 0.84 -0.75 4.58 5.06 2ecwA12 CYS 65 HB2 0.08 0.05 0.16 -0.04 2.97 3.23 2ecwA12 CYS 65 HB3 0.20 0.06 0.01 -0.04 2.97 3.19 2ecwA12 ARG 66 H 0.10 0.22 -0.23 -0.55 8.46 7.99 2ecwA12 ARG 66 HA 0.08 0.07 0.38 -0.75 4.34 4.11 2ecwA12 ARG 66 HB2 0.04 -0.02 0.15 -0.04 1.90 2.02 2ecwA12 ARG 66 HB3 0.04 0.06 -0.02 -0.04 1.80 1.84 2ecwA12 ARG 66 HG2 0.05 0.29 -0.33 -0.04 1.67 1.63 2ecwA12 ARG 66 HG3 0.03 -0.04 -0.07 -0.04 1.67 1.55 2ecwA12 ARG 66 HD2 0.04 0.04 -0.20 -0.04 3.22 3.06 2ecwA12 ARG 66 HD3 0.06 -0.17 -0.57 -0.04 3.22 2.49 2ecwA12 VAL 67 H 0.13 -0.17 -0.57 -0.55 8.24 7.08 2ecwA12 VAL 67 HA 0.07 0.23 0.71 -0.75 4.13 4.38 2ecwA12 VAL 67 HB 0.06 0.06 0.02 -0.04 2.12 2.22 2ecwA12 VAL 67 HG13 0.12 -0.05 -0.04 -0.04 0.97 0.96 2ecwA12 VAL 67 HG23 0.05 0.02 -0.06 -0.04 0.95 0.92 2ecwA12 PRO 68 HA -0.04 0.14 0.32 -0.51 4.44 4.35 2ecwA12 PRO 68 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 2ecwA12 PRO 68 HB3 -0.01 0.01 0.04 -0.04 2.02 2.02 2ecwA12 PRO 68 HG2 0.02 -0.00 0.16 -0.04 2.03 2.18 2ecwA12 PRO 68 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 2ecwA12 PRO 68 HD2 0.04 0.05 0.24 -0.04 3.68 3.97 2ecwA12 PRO 68 HD3 0.04 0.30 0.30 -0.04 3.65 4.24 2ecwA12 TYR 69 H -0.25 0.53 0.33 -0.55 8.29 8.36 2ecwA12 TYR 69 HA 0.00 0.21 0.92 -0.75 4.56 4.95 2ecwA12 TYR 69 HB2 0.01 -0.03 0.01 -0.04 3.06 3.01 2ecwA12 TYR 69 HB3 0.02 -0.05 -0.05 -0.04 2.98 2.86 2ecwA12 TYR 69 HD2 0.02 0.15 -0.14 -0.04 7.15 7.14 2ecwA12 TYR 69 HE2 0.04 -0.04 -0.36 -0.04 6.85 6.45 2ecwA12 PRO 70 HA -0.01 0.05 0.47 -0.51 4.44 4.44 2ecwA12 PRO 70 HB2 0.03 0.07 0.07 -0.04 2.28 2.41 2ecwA12 PRO 70 HB3 0.02 0.05 0.12 -0.04 2.02 2.16 2ecwA12 PRO 70 HG2 0.06 -0.04 0.15 -0.04 2.03 2.17 2ecwA12 PRO 70 HG3 0.04 0.06 0.11 -0.04 2.03 2.20 2ecwA12 PRO 70 HD2 0.14 0.02 0.22 -0.04 3.68 4.02 2ecwA12 PRO 70 HD3 0.06 0.22 0.21 -0.04 3.65 4.10 2ecwA12 PHE 71 H 0.03 0.15 0.20 -0.55 8.34 8.17 2ecwA12 PHE 71 HA -0.03 0.00 0.33 -0.75 4.62 4.16 2ecwA12 PHE 71 HB2 -0.32 0.10 0.09 -0.04 3.15 2.98 2ecwA12 PHE 71 HB3 -0.09 0.00 -0.01 -0.04 3.06 2.92 2ecwA12 PHE 71 HD2 -0.18 -0.01 -0.03 -0.04 7.28 7.02 2ecwA12 PHE 71 HE2 0.05 0.01 -0.03 -0.04 7.38 7.37 2ecwA12 PHE 71 HZ 0.13 -0.00 -0.00 -0.04 7.32 7.41 2ecwA12 GLY 72 H -0.67 0.13 0.10 -0.55 8.43 7.44 2ecwA12 GLY 72 HA2 -0.27 0.03 0.38 -0.51 4.01 3.64 2ecwA12 GLY 72 HA3 -0.09 0.18 0.75 -0.51 4.01 4.34 2ecwA12 ASN 73 H -0.02 0.40 -0.36 -0.55 8.53 8.00 2ecwA12 ASN 73 HA -0.02 0.00 0.29 -0.75 4.76 4.28 2ecwA12 ASN 73 HB2 0.03 0.22 0.10 -0.04 2.88 3.18 2ecwA12 ASN 73 HB3 0.00 -0.07 -0.06 -0.04 2.79 2.62 2ecwA12 ASN 73 HD21 0.02 0.16 0.01 -0.04 7.03 7.18 2ecwA12 ASN 73 HD22 0.01 -0.05 0.03 -0.04 7.74 7.69 2ecwA12 LEU 74 H -0.05 -0.07 -0.58 -0.55 8.37 7.12 2ecwA12 LEU 74 HA -0.06 0.05 0.33 -0.75 4.35 3.91 2ecwA12 LEU 74 HB2 -0.13 -0.00 -0.06 -0.04 1.64 1.41 2ecwA12 LEU 74 HB3 -0.07 0.03 -0.12 -0.04 1.64 1.43 2ecwA12 LEU 74 HG -0.01 -0.06 -0.07 -0.04 1.64 1.45 2ecwA12 LEU 74 HD13 -0.09 -0.03 -0.06 -0.04 0.93 0.71 2ecwA12 LEU 74 HD23 -0.20 0.05 -0.11 -0.04 0.89 0.58 2ecwA12 LYS 75 H -0.05 0.29 0.21 -0.55 8.42 8.31 2ecwA12 LYS 75 HA -0.04 0.27 0.95 -0.75 4.32 4.75 2ecwA12 LYS 75 HB2 -0.04 -0.11 0.04 -0.04 1.87 1.72 2ecwA12 LYS 75 HB3 -0.03 0.03 0.04 -0.04 1.79 1.79 2ecwA12 LYS 75 HG2 -0.03 0.18 -0.10 -0.04 1.46 1.46 2ecwA12 LYS 75 HG3 -0.03 -0.09 -0.03 -0.04 1.46 1.27 2ecwA12 LYS 75 HD2 -0.02 -0.08 0.01 -0.04 1.69 1.56 2ecwA12 LYS 75 HD3 -0.03 0.09 0.04 -0.04 1.68 1.74 2ecwA12 LYS 75 HE2 -0.02 0.20 0.00 -0.04 2.99 3.13 2ecwA12 LYS 75 HE3 -0.02 -0.10 -0.01 -0.04 2.99 2.82 2ecwA12 PRO 76 HA -0.03 0.09 0.42 -0.51 4.44 4.40 2ecwA12 PRO 76 HB2 -0.03 -0.01 -0.04 -0.04 2.28 2.16 2ecwA12 PRO 76 HB3 -0.03 0.04 0.05 -0.04 2.02 2.04 2ecwA12 PRO 76 HG2 -0.02 0.00 0.15 -0.04 2.03 2.13 2ecwA12 PRO 76 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 2ecwA12 PRO 76 HD2 -0.03 0.08 0.24 -0.04 3.68 3.94 2ecwA12 PRO 76 HD3 -0.03 0.24 0.21 -0.04 3.65 4.02 2ecwA12 ASN 77 H -0.04 0.70 0.34 -0.55 8.53 8.99 2ecwA12 ASN 77 HA -0.04 0.06 0.57 -0.75 4.76 4.61 2ecwA12 ASN 77 HB2 -0.05 -0.09 -0.03 -0.04 2.88 2.67 2ecwA12 ASN 77 HB3 -0.05 0.14 0.11 -0.04 2.79 2.95 2ecwA12 ASN 77 HD21 -0.07 -0.03 -0.14 -0.04 7.03 6.75 2ecwA12 ASN 77 HD22 -0.05 -0.02 -0.12 -0.04 7.74 7.51 2ecwA12 LEU 78 H -0.04 0.41 0.08 -0.55 8.37 8.28 2ecwA12 LEU 78 HA -0.13 0.04 0.67 -0.75 4.35 4.17 2ecwA12 LEU 78 HB2 -0.24 -0.03 0.03 -0.04 1.64 1.36 2ecwA12 LEU 78 HB3 -0.09 0.02 -0.38 -0.04 1.64 1.15 2ecwA12 LEU 78 HG -0.05 0.02 -0.18 -0.04 1.64 1.39 2ecwA12 LEU 78 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 2ecwA12 LEU 78 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.74 2ecwA12 HIS 79 H -0.13 0.14 0.11 -0.55 8.41 7.98 2ecwA12 HIS 79 HA -0.01 0.02 0.35 -0.75 4.63 4.23 2ecwA12 HIS 79 HB2 -0.01 0.15 -0.15 -0.04 3.26 3.22 2ecwA12 HIS 79 HB3 -0.01 0.01 0.22 -0.04 3.20 3.38 2ecwA12 HIS 79 HD2 -0.01 0.00 0.08 -0.04 6.97 7.00 2ecwA12 HIS 79 HE1 -0.00 0.00 -0.00 -0.04 7.75 7.70 2ecwA12 VAL 80 H 0.03 -0.04 -0.31 -0.55 8.24 7.37 2ecwA12 VAL 80 HA 0.03 0.26 0.85 -0.75 4.13 4.51 2ecwA12 VAL 80 HB -0.00 -0.06 0.08 -0.04 2.12 2.09 2ecwA12 VAL 80 HG13 0.00 0.10 -0.13 -0.04 0.97 0.90 2ecwA12 VAL 80 HG23 -0.01 -0.03 -0.25 -0.04 0.95 0.62 2ecwA12 ALA 81 H 0.00 0.20 0.06 -0.55 8.40 8.12 2ecwA12 ALA 81 HA 0.00 0.10 0.86 -0.75 4.34 4.55 2ecwA12 ALA 81 HB3 -0.00 0.04 0.02 -0.04 1.41 1.43 2ecwA12 ASN 82 H -0.01 0.14 0.11 -0.55 8.53 8.23 2ecwA12 ASN 82 HA -0.02 0.09 0.37 -0.75 4.76 4.45 2ecwA12 ASN 82 HB2 -0.01 0.00 0.10 -0.04 2.88 2.92 2ecwA12 ASN 82 HB3 -0.01 -0.04 0.09 -0.04 2.79 2.79 2ecwA12 ASN 82 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.91 2ecwA12 ASN 82 HD22 -0.02 0.01 -0.03 -0.04 7.74 7.66 2ecwA12 ILE 83 H -0.01 0.02 -0.02 -0.55 8.25 7.69 2ecwA12 ILE 83 HA -0.01 0.19 0.77 -0.75 4.18 4.38 2ecwA12 ILE 83 HB -0.01 0.03 -0.05 -0.04 1.89 1.83 2ecwA12 ILE 83 HG12 -0.01 -0.08 0.09 -0.04 1.49 1.46 2ecwA12 ILE 83 HG13 -0.01 0.01 0.00 -0.04 1.21 1.18 2ecwA12 ILE 83 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 2ecwA12 ILE 83 HD13 -0.00 0.01 -0.03 -0.04 0.88 0.81 2ecwA12 VAL 84 H -0.01 0.28 0.13 -0.55 8.24 8.09 2ecwA12 VAL 84 HA -0.01 0.06 0.64 -0.75 4.13 4.07 2ecwA12 VAL 84 HB -0.01 -0.05 -0.03 -0.04 2.12 1.99 2ecwA12 VAL 84 HG13 -0.01 0.00 -0.38 -0.04 0.97 0.54 2ecwA12 VAL 84 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.88 2ecwA12 GLU 85 H -0.01 0.15 0.02 -0.55 8.60 8.22 2ecwA12 GLU 85 HA -0.01 0.19 0.46 -0.75 4.29 4.18 2ecwA12 GLU 85 HB2 -0.00 0.04 0.06 -0.04 2.09 2.14 2ecwA12 GLU 85 HB3 -0.00 -0.00 0.02 -0.04 1.99 1.96 2ecwA12 GLU 85 HG2 -0.00 -0.03 0.08 -0.04 2.34 2.34 2ecwA12 GLU 85 HG3 -0.00 0.03 0.04 -0.04 2.34 2.36