============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 12 1.000 -0.593 -11.755 -3.369 -99.200 -91.000 TRP 37 1.040 -2.086 3.349 -2.898 -99.200 -91.000 TRP6 37 1.020 -3.471 3.614 -4.774 -99.200 -91.000 HIS 38 0.900 -6.257 5.013 6.143 -99.200 -91.000 TYR 39 0.840 1.546 4.002 7.717 -99.200 -91.000 PHE 53 1.000 7.344 9.498 -7.077 -99.200 -91.000 PHE 54 1.000 4.315 6.412 -1.394 -99.200 -91.000 PHE 64 1.000 7.493 1.098 -0.442 -99.200 -91.000 PHE 71 1.000 -0.130 8.087 -2.925 -99.200 -91.000 HIS 80 0.900 10.864 -6.961 -6.204 -99.200 -91.000 HIS 81 0.900 8.786 -5.315 0.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v31A12 GLY 1 HA2 0.01 -0.06 0.15 -0.51 4.01 3.61 1v31A12 GLY 1 HA3 0.01 -0.03 0.21 -0.51 4.01 3.69 1v31A12 SER 2 H 0.01 0.28 0.12 -0.55 8.46 8.32 1v31A12 SER 2 HA 0.01 0.02 0.44 -0.75 4.49 4.20 1v31A12 SER 2 HB2 0.01 -0.06 -0.05 -0.04 3.95 3.81 1v31A12 SER 2 HB3 0.01 0.20 -0.09 -0.04 3.93 4.01 1v31A12 SER 3 H 0.00 0.07 0.10 -0.55 8.46 8.09 1v31A12 SER 3 HA 0.00 0.24 0.94 -0.75 4.49 4.91 1v31A12 SER 3 HB2 0.00 0.03 -0.11 -0.04 3.95 3.83 1v31A12 SER 3 HB3 0.00 -0.06 0.11 -0.04 3.93 3.94 1v31A12 GLY 4 H 0.00 0.12 0.19 -0.55 8.43 8.20 1v31A12 GLY 4 HA2 -0.00 0.22 0.95 -0.51 4.01 4.66 1v31A12 GLY 4 HA3 -0.00 0.02 0.31 -0.51 4.01 3.82 1v31A12 SER 5 H -0.00 0.32 0.11 -0.55 8.46 8.34 1v31A12 SER 5 HA -0.01 0.03 0.58 -0.75 4.49 4.34 1v31A12 SER 5 HB2 -0.00 -0.03 -0.39 -0.04 3.95 3.49 1v31A12 SER 5 HB3 -0.01 0.04 -0.12 -0.04 3.93 3.81 1v31A12 SER 6 H -0.01 0.05 0.14 -0.55 8.46 8.10 1v31A12 SER 6 HA -0.01 0.21 0.91 -0.75 4.49 4.85 1v31A12 SER 6 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.93 1v31A12 SER 6 HB3 -0.01 -0.05 0.14 -0.04 3.93 3.96 1v31A12 GLY 7 H -0.01 -0.03 0.14 -0.55 8.43 7.98 1v31A12 GLY 7 HA2 -0.02 0.07 0.52 -0.51 4.01 4.07 1v31A12 GLY 7 HA3 -0.02 0.03 0.32 -0.51 4.01 3.84 1v31A12 VAL 8 H -0.02 0.04 0.13 -0.55 8.24 7.83 1v31A12 VAL 8 HA -0.02 0.07 0.32 -0.75 4.13 3.75 1v31A12 VAL 8 HB -0.03 0.04 0.08 -0.04 2.12 2.17 1v31A12 VAL 8 HG13 -0.02 -0.01 0.08 -0.04 0.97 0.97 1v31A12 VAL 8 HG23 -0.04 -0.01 -0.06 -0.04 0.95 0.79 1v31A12 PRO 9 HA -0.03 0.12 0.50 -0.51 4.44 4.52 1v31A12 PRO 9 HB2 0.02 0.07 0.01 -0.04 2.28 2.35 1v31A12 PRO 9 HB3 0.01 0.06 0.09 -0.04 2.02 2.13 1v31A12 PRO 9 HG2 0.02 -0.10 0.06 -0.04 2.03 1.97 1v31A12 PRO 9 HG3 0.00 0.05 0.06 -0.04 2.03 2.11 1v31A12 PRO 9 HD2 -0.02 0.02 0.17 -0.04 3.68 3.81 1v31A12 PRO 9 HD3 -0.01 0.15 0.17 -0.04 3.65 3.92 1v31A12 GLU 10 H -0.07 0.09 0.12 -0.55 8.60 8.19 1v31A12 GLU 10 HA -0.22 -0.01 0.34 -0.75 4.29 3.64 1v31A12 GLU 10 HB2 -0.09 -0.03 0.15 -0.04 2.09 2.08 1v31A12 GLU 10 HB3 -0.18 -0.02 0.08 -0.04 1.99 1.83 1v31A12 GLU 10 HG2 -0.48 0.24 -0.11 -0.04 2.34 1.95 1v31A12 GLU 10 HG3 -0.16 -0.05 0.04 -0.04 2.34 2.13 1v31A12 LYS 11 H -0.31 0.02 0.15 -0.55 8.42 7.72 1v31A12 LYS 11 HA -0.36 0.08 0.56 -0.75 4.32 3.84 1v31A12 LYS 11 HB2 -0.16 -0.05 -0.01 -0.04 1.87 1.62 1v31A12 LYS 11 HB3 -0.11 -0.01 -0.19 -0.04 1.79 1.45 1v31A12 LYS 11 HG2 -0.10 -0.03 -0.22 -0.04 1.46 1.07 1v31A12 LYS 11 HG3 -0.12 0.04 -0.10 -0.04 1.46 1.25 1v31A12 LYS 11 HD2 -0.05 -0.05 -0.08 -0.04 1.69 1.47 1v31A12 LYS 11 HD3 -0.06 0.02 -0.14 -0.04 1.68 1.46 1v31A12 LYS 11 HE2 -0.02 0.27 -0.25 -0.04 2.99 2.94 1v31A12 LYS 11 HE3 -0.03 -0.14 -0.20 -0.04 2.99 2.58 1v31A12 PHE 12 H 0.03 0.79 0.32 -0.55 8.34 8.93 1v31A12 PHE 12 HA -0.00 0.31 1.02 -0.75 4.62 5.18 1v31A12 PHE 12 HB2 0.00 -0.01 0.07 -0.04 3.15 3.17 1v31A12 PHE 12 HB3 0.00 -0.07 0.06 -0.04 3.06 3.02 1v31A12 PHE 12 HD2 -0.01 0.05 -0.27 -0.04 7.28 7.02 1v31A12 PHE 12 HE2 -0.01 -0.16 -0.10 -0.04 7.38 7.07 1v31A12 PHE 12 HZ -0.01 -0.11 -0.06 -0.04 7.32 7.10 1v31A12 LYS 13 H 0.10 0.74 0.28 -0.55 8.42 8.99 1v31A12 LYS 13 HA 0.03 0.18 0.69 -0.75 4.32 4.47 1v31A12 LYS 13 HB2 0.04 0.03 -0.10 -0.04 1.87 1.81 1v31A12 LYS 13 HB3 0.03 0.04 -0.01 -0.04 1.79 1.81 1v31A12 LYS 13 HG2 0.01 0.25 0.17 -0.04 1.46 1.84 1v31A12 LYS 13 HG3 0.01 -0.11 0.04 -0.04 1.46 1.36 1v31A12 LYS 13 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 1v31A12 LYS 13 HD3 0.01 0.08 0.07 -0.04 1.68 1.80 1v31A12 LYS 13 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.92 1v31A12 LYS 13 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.94 1v31A12 LEU 14 H 0.01 0.35 0.30 -0.55 8.37 8.48 1v31A12 LEU 14 HA 0.01 0.19 0.85 -0.75 4.35 4.66 1v31A12 LEU 14 HB2 -0.02 0.12 -0.02 -0.04 1.64 1.68 1v31A12 LEU 14 HB3 -0.05 -0.10 -0.08 -0.04 1.64 1.37 1v31A12 LEU 14 HG 0.01 0.17 -0.28 -0.04 1.64 1.50 1v31A12 LEU 14 HD13 -0.00 -0.04 -0.61 -0.04 0.93 0.24 1v31A12 LEU 14 HD23 -0.05 -0.05 -0.16 -0.04 0.89 0.59 1v31A12 SER 15 H -0.07 0.05 0.13 -0.55 8.46 8.03 1v31A12 SER 15 HA -0.01 0.29 0.68 -0.75 4.49 4.70 1v31A12 SER 15 HB2 -0.19 -0.08 0.16 -0.04 3.95 3.80 1v31A12 SER 15 HB3 -0.07 -0.14 0.12 -0.04 3.93 3.80 1v31A12 THR 16 H -0.02 0.25 0.17 -0.55 8.28 8.13 1v31A12 THR 16 HA -0.04 0.13 0.37 -0.75 4.39 4.10 1v31A12 THR 16 HB -0.02 -0.00 0.11 -0.04 4.32 4.37 1v31A12 THR 16 HG23 -0.02 0.02 -0.03 -0.04 1.22 1.14 1v31A12 ALA 17 H -0.09 0.07 -0.29 -0.55 8.40 7.55 1v31A12 ALA 17 HA -0.07 0.17 0.52 -0.75 4.34 4.21 1v31A12 ALA 17 HB3 -0.12 0.03 -0.11 -0.04 1.41 1.17 1v31A12 LEU 18 H -0.21 0.02 -0.16 -0.55 8.37 7.47 1v31A12 LEU 18 HA -0.22 0.08 0.34 -0.75 4.35 3.79 1v31A12 LEU 18 HB2 -0.34 0.01 0.14 -0.04 1.64 1.41 1v31A12 LEU 18 HB3 -0.14 -0.01 0.09 -0.04 1.64 1.53 1v31A12 LEU 18 HG -0.13 -0.03 -0.00 -0.04 1.64 1.43 1v31A12 LEU 18 HD13 -0.31 0.01 -0.03 -0.04 0.93 0.56 1v31A12 LEU 18 HD23 -0.06 0.02 -0.01 -0.04 0.89 0.79 1v31A12 MET 19 H -0.10 0.86 -0.32 -0.55 8.47 8.37 1v31A12 MET 19 HA -0.08 -0.10 0.48 -0.75 4.52 4.07 1v31A12 MET 19 HB2 -0.05 0.07 0.01 -0.04 2.15 2.14 1v31A12 MET 19 HB3 -0.05 -0.03 -0.10 -0.04 2.03 1.81 1v31A12 MET 19 HG2 -0.03 0.06 0.01 -0.04 2.63 2.62 1v31A12 MET 19 HG3 -0.05 -0.13 -0.02 -0.04 2.56 2.31 1v31A12 MET 19 HE3 -0.02 -0.02 -0.08 -0.04 2.10 1.93 1v31A12 ASP 20 H -0.09 0.27 -0.45 -0.55 8.40 7.58 1v31A12 ASP 20 HA -0.06 0.09 0.42 -0.75 4.63 4.33 1v31A12 ASP 20 HB2 -0.06 0.11 0.21 -0.04 2.71 2.94 1v31A12 ASP 20 HB3 -0.04 -0.07 0.05 -0.04 2.70 2.60 1v31A12 VAL 21 H -0.16 0.12 -0.93 -0.55 8.24 6.72 1v31A12 VAL 21 HA -0.26 0.08 0.73 -0.75 4.13 3.93 1v31A12 VAL 21 HB -0.21 0.15 0.16 -0.04 2.12 2.19 1v31A12 VAL 21 HG13 -0.32 -0.03 -0.20 -0.04 0.97 0.38 1v31A12 VAL 21 HG23 -0.09 -0.04 -0.33 -0.04 0.95 0.45 1v31A12 LEU 22 H -0.22 0.37 0.12 -0.55 8.37 8.10 1v31A12 LEU 22 HA -0.35 0.19 0.77 -0.75 4.35 4.21 1v31A12 LEU 22 HB2 -0.11 -0.14 0.07 -0.04 1.64 1.42 1v31A12 LEU 22 HB3 -0.12 0.00 0.00 -0.04 1.64 1.49 1v31A12 LEU 22 HG -0.19 0.04 0.02 -0.04 1.64 1.47 1v31A12 LEU 22 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 1v31A12 LEU 22 HD23 -0.14 0.00 -0.31 -0.04 0.89 0.40 1v31A12 GLY 23 H -0.11 -0.08 0.24 -0.55 8.43 7.93 1v31A12 GLY 23 HA2 -0.06 0.26 0.34 -0.51 4.01 4.04 1v31A12 GLY 23 HA3 -0.06 0.17 0.87 -0.51 4.01 4.48 1v31A12 ILE 24 H -0.06 -0.03 0.18 -0.55 8.25 7.79 1v31A12 ILE 24 HA -0.02 0.25 0.90 -0.75 4.18 4.55 1v31A12 ILE 24 HB -0.02 -0.04 -0.16 -0.04 1.89 1.63 1v31A12 ILE 24 HG12 -0.05 -0.00 -0.16 -0.04 1.49 1.24 1v31A12 ILE 24 HG13 -0.05 -0.03 -0.03 -0.04 1.21 1.06 1v31A12 ILE 24 HG23 -0.02 0.03 -0.14 -0.04 0.93 0.76 1v31A12 ILE 24 HD13 -0.02 0.02 -0.17 -0.04 0.88 0.67 1v31A12 GLU 25 H -0.01 0.06 0.12 -0.55 8.60 8.21 1v31A12 GLU 25 HA -0.01 0.23 1.00 -0.75 4.29 4.75 1v31A12 GLU 25 HB2 -0.01 0.04 0.03 -0.04 2.09 2.11 1v31A12 GLU 25 HB3 -0.01 0.04 -0.04 -0.04 1.99 1.94 1v31A12 GLU 25 HG2 -0.01 -0.04 0.12 -0.04 2.34 2.37 1v31A12 GLU 25 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 1v31A12 VAL 26 H -0.01 0.04 0.08 -0.55 8.24 7.81 1v31A12 VAL 26 HA 0.02 0.34 0.73 -0.75 4.13 4.46 1v31A12 VAL 26 HB -0.02 -0.05 0.09 -0.04 2.12 2.10 1v31A12 VAL 26 HG13 -0.03 0.02 -0.21 -0.04 0.97 0.71 1v31A12 VAL 26 HG23 -0.01 -0.03 -0.31 -0.04 0.95 0.57 1v31A12 GLU 27 H 0.05 0.67 0.16 -0.55 8.60 8.93 1v31A12 GLU 27 HA 0.01 0.18 0.92 -0.75 4.29 4.64 1v31A12 GLU 27 HB2 0.01 -0.06 -0.20 -0.04 2.09 1.81 1v31A12 GLU 27 HB3 0.04 0.09 -0.11 -0.04 1.99 1.96 1v31A12 GLU 27 HG2 -0.00 0.02 -0.13 -0.04 2.34 2.19 1v31A12 GLU 27 HG3 0.01 -0.21 0.06 -0.04 2.34 2.16 1v31A12 THR 28 H 0.03 0.01 0.10 -0.55 8.28 7.86 1v31A12 THR 28 HA 0.10 0.31 0.49 -0.75 4.39 4.54 1v31A12 THR 28 HB 0.06 -0.02 0.19 -0.04 4.32 4.51 1v31A12 THR 28 HG23 -0.01 0.04 0.03 -0.04 1.22 1.24 1v31A12 ARG 29 H 0.19 0.16 0.15 -0.55 8.46 8.40 1v31A12 ARG 29 HA 0.01 0.24 0.61 -0.75 4.34 4.45 1v31A12 ARG 29 HB2 0.23 0.08 0.11 -0.04 1.90 2.28 1v31A12 ARG 29 HB3 0.03 -0.02 0.05 -0.04 1.80 1.82 1v31A12 ARG 29 HG2 -0.13 -0.05 0.06 -0.04 1.67 1.51 1v31A12 ARG 29 HG3 -0.38 0.09 0.02 -0.04 1.67 1.37 1v31A12 ARG 29 HD2 -0.10 0.06 0.00 -0.04 3.22 3.14 1v31A12 ARG 29 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.17 1v31A12 PRO 30 HA -0.17 0.15 0.56 -0.51 4.44 4.46 1v31A12 PRO 30 HB2 -0.12 0.06 -0.01 -0.04 2.28 2.17 1v31A12 PRO 30 HB3 -0.12 0.11 0.07 -0.04 2.02 2.05 1v31A12 PRO 30 HG2 -0.03 0.03 0.11 -0.04 2.03 2.10 1v31A12 PRO 30 HG3 -0.03 0.15 0.08 -0.04 2.03 2.20 1v31A12 PRO 30 HD2 0.04 -0.04 0.18 -0.04 3.68 3.82 1v31A12 PRO 30 HD3 0.04 0.21 0.23 -0.04 3.65 4.09 1v31A12 ARG 31 H -0.04 0.17 -0.05 -0.55 8.46 7.99 1v31A12 ARG 31 HA -0.05 0.07 0.26 -0.75 4.34 3.87 1v31A12 ARG 31 HB2 0.00 -0.09 -0.02 -0.04 1.90 1.76 1v31A12 ARG 31 HB3 -0.01 0.09 -0.03 -0.04 1.80 1.81 1v31A12 ARG 31 HG2 -0.02 -0.03 0.09 -0.04 1.67 1.67 1v31A12 ARG 31 HG3 -0.01 -0.01 0.08 -0.04 1.67 1.69 1v31A12 ARG 31 HD2 -0.01 0.05 0.03 -0.04 3.22 3.25 1v31A12 ARG 31 HD3 -0.01 0.04 0.02 -0.04 3.22 3.24 1v31A12 ILE 32 H -0.02 0.14 -0.95 -0.55 8.25 6.87 1v31A12 ILE 32 HA -0.02 0.04 0.40 -0.75 4.18 3.85 1v31A12 ILE 32 HB -0.00 0.14 0.01 -0.04 1.89 1.99 1v31A12 ILE 32 HG12 0.02 -0.12 -0.15 -0.04 1.49 1.20 1v31A12 ILE 32 HG13 0.04 -0.08 -0.22 -0.04 1.21 0.91 1v31A12 ILE 32 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 1v31A12 ILE 32 HD13 0.08 0.02 -0.06 -0.04 0.88 0.88 1v31A12 ILE 33 H -0.08 0.42 0.03 -0.55 8.25 8.07 1v31A12 ILE 33 HA 0.03 -0.02 0.31 -0.75 4.18 3.75 1v31A12 ILE 33 HB -0.34 -0.01 0.24 -0.04 1.89 1.74 1v31A12 ILE 33 HG12 0.07 -0.13 -0.08 -0.04 1.49 1.32 1v31A12 ILE 33 HG13 -0.03 0.15 0.15 -0.04 1.21 1.44 1v31A12 ILE 33 HG23 -0.49 -0.02 -0.05 -0.04 0.93 0.32 1v31A12 ILE 33 HD13 -0.05 -0.02 -0.00 -0.04 0.88 0.77 1v31A12 ALA 34 H -0.32 0.91 -0.24 -0.55 8.40 8.20 1v31A12 ALA 34 HA -0.45 0.02 0.45 -0.75 4.34 3.60 1v31A12 ALA 34 HB3 -0.18 0.01 -0.04 -0.04 1.41 1.16 1v31A12 ALA 35 H -0.04 0.64 -0.13 -0.55 8.40 8.33 1v31A12 ALA 35 HA 0.08 -0.06 0.38 -0.75 4.34 3.98 1v31A12 ALA 35 HB3 -0.01 0.03 0.17 -0.04 1.41 1.55 1v31A12 ILE 36 H 0.10 0.52 -0.54 -0.55 8.25 7.78 1v31A12 ILE 36 HA 0.18 0.03 0.52 -0.75 4.18 4.16 1v31A12 ILE 36 HB 0.27 0.18 0.07 -0.04 1.89 2.37 1v31A12 ILE 36 HG12 0.08 -0.05 -0.08 -0.04 1.49 1.39 1v31A12 ILE 36 HG13 0.05 0.06 -0.12 -0.04 1.21 1.16 1v31A12 ILE 36 HG23 0.10 -0.04 -0.06 -0.04 0.93 0.89 1v31A12 ILE 36 HD13 0.19 -0.03 -0.12 -0.04 0.88 0.88 1v31A12 TRP 37 H 0.43 0.34 -0.02 -0.55 7.97 8.18 1v31A12 TRP 37 HA 0.31 0.00 0.43 -0.75 4.62 4.61 1v31A12 TRP 37 HB2 0.08 0.01 0.32 -0.04 3.23 3.60 1v31A12 TRP 37 HB3 0.01 -0.05 0.05 -0.04 3.23 3.19 1v31A12 TRP 37 HD1 0.17 -0.08 0.03 -0.04 7.22 7.30 1v31A12 TRP 37 HE1 0.20 0.04 0.14 -0.04 10.20 10.54 1v31A12 TRP 37 HE3 -0.06 -0.00 -0.01 -0.04 7.59 7.47 1v31A12 TRP 37 HZ2 0.10 0.02 0.03 -0.04 7.44 7.55 1v31A12 TRP 37 HZ3 -0.04 -0.01 -0.03 -0.04 7.13 7.01 1v31A12 TRP 37 HH2 0.02 -0.04 -0.04 -0.04 7.19 7.09 1v31A12 HIS 38 H 0.37 0.74 0.05 -0.55 8.41 9.02 1v31A12 HIS 38 HA 0.13 0.02 0.40 -0.75 4.63 4.43 1v31A12 HIS 38 HB2 0.10 -0.03 0.06 -0.04 3.26 3.35 1v31A12 HIS 38 HB3 0.12 0.07 0.10 -0.04 3.20 3.45 1v31A12 HIS 38 HD2 0.07 -0.14 -0.10 -0.04 6.97 6.75 1v31A12 HIS 38 HE1 0.05 0.01 -0.02 -0.04 7.75 7.75 1v31A12 TYR 39 H 0.12 0.50 -0.06 -0.55 8.29 8.29 1v31A12 TYR 39 HA -0.27 -0.01 0.34 -0.75 4.56 3.86 1v31A12 TYR 39 HB2 -0.11 0.17 0.22 -0.04 3.06 3.30 1v31A12 TYR 39 HB3 -0.03 -0.04 0.19 -0.04 2.98 3.06 1v31A12 TYR 39 HD2 -0.07 -0.04 -0.00 -0.04 7.15 7.00 1v31A12 TYR 39 HE2 -0.02 -0.12 0.01 -0.04 6.85 6.68 1v31A12 VAL 40 H 0.13 0.61 -0.36 -0.55 8.24 8.06 1v31A12 VAL 40 HA -0.20 -0.02 0.35 -0.75 4.13 3.50 1v31A12 VAL 40 HB 0.06 0.25 0.20 -0.04 2.12 2.58 1v31A12 VAL 40 HG13 -0.05 -0.03 -0.22 -0.04 0.97 0.62 1v31A12 VAL 40 HG23 -0.42 -0.05 0.01 -0.04 0.95 0.45 1v31A12 LYS 41 H 0.14 0.59 -0.06 -0.55 8.42 8.54 1v31A12 LYS 41 HA 0.09 -0.11 0.49 -0.75 4.32 4.04 1v31A12 LYS 41 HB2 0.17 0.13 0.28 -0.04 1.87 2.41 1v31A12 LYS 41 HB3 0.10 -0.05 0.04 -0.04 1.79 1.83 1v31A12 LYS 41 HG2 0.03 -0.03 0.05 -0.04 1.46 1.47 1v31A12 LYS 41 HG3 0.13 -0.08 0.06 -0.04 1.46 1.53 1v31A12 LYS 41 HD2 0.03 0.20 0.02 -0.04 1.69 1.90 1v31A12 LYS 41 HD3 0.04 -0.07 -0.04 -0.04 1.68 1.57 1v31A12 LYS 41 HE2 -0.15 -0.00 0.01 -0.04 2.99 2.81 1v31A12 LYS 41 HE3 -0.68 0.01 0.01 -0.04 2.99 2.29 1v31A12 ALA 42 H 0.14 0.97 0.06 -0.55 8.40 9.02 1v31A12 ALA 42 HA 0.09 -0.03 0.38 -0.75 4.34 4.03 1v31A12 ALA 42 HB3 0.04 -0.02 0.01 -0.04 1.41 1.40 1v31A12 ARG 43 H -0.16 0.61 -0.42 -0.55 8.46 7.94 1v31A12 ARG 43 HA -0.10 0.09 0.69 -0.75 4.34 4.27 1v31A12 ARG 43 HB2 -0.33 0.01 0.11 -0.04 1.90 1.65 1v31A12 ARG 43 HB3 -0.21 -0.08 0.16 -0.04 1.80 1.63 1v31A12 ARG 43 HG2 -0.46 0.03 -0.04 -0.04 1.67 1.16 1v31A12 ARG 43 HG3 -1.30 -0.11 -0.05 -0.04 1.67 0.17 1v31A12 ARG 43 HD2 -0.13 -0.01 -0.02 -0.04 3.22 3.02 1v31A12 ARG 43 HD3 -0.19 -0.08 0.02 -0.04 3.22 2.92 1v31A12 LYS 44 H -0.01 0.69 -0.52 -0.55 8.42 8.02 1v31A12 LYS 44 HA 0.02 -0.01 0.40 -0.75 4.32 3.98 1v31A12 LYS 44 HB2 -0.00 -0.03 -0.22 -0.04 1.87 1.58 1v31A12 LYS 44 HB3 0.00 -0.02 0.19 -0.04 1.79 1.93 1v31A12 LYS 44 HG2 0.02 0.05 0.11 -0.04 1.46 1.60 1v31A12 LYS 44 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 1v31A12 LYS 44 HD2 0.01 -0.06 0.04 -0.04 1.69 1.64 1v31A12 LYS 44 HD3 0.02 0.05 0.09 -0.04 1.68 1.80 1v31A12 LYS 44 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1v31A12 LYS 44 HE3 0.02 -0.06 0.01 -0.04 2.99 2.92 1v31A12 LEU 45 H -0.02 0.87 -0.29 -0.55 8.37 8.38 1v31A12 LEU 45 HA 0.01 0.09 0.54 -0.75 4.35 4.24 1v31A12 LEU 45 HB2 -0.06 -0.00 0.15 -0.04 1.64 1.69 1v31A12 LEU 45 HB3 0.04 0.15 0.02 -0.04 1.64 1.81 1v31A12 LEU 45 HG -0.10 0.16 -0.04 -0.04 1.64 1.61 1v31A12 LEU 45 HD13 -0.11 -0.07 -0.02 -0.04 0.93 0.69 1v31A12 LEU 45 HD23 0.01 -0.04 -0.41 -0.04 0.89 0.42 1v31A12 GLN 46 H 0.09 0.07 -0.24 -0.55 8.47 7.85 1v31A12 GLN 46 HA 0.23 -0.02 0.37 -0.75 4.36 4.19 1v31A12 GLN 46 HB2 0.24 -0.04 0.04 -0.04 2.15 2.35 1v31A12 GLN 46 HB3 0.11 -0.01 -0.04 -0.04 2.02 2.03 1v31A12 GLN 46 HG2 0.14 0.11 -0.36 -0.04 2.40 2.24 1v31A12 GLN 46 HG3 0.33 0.08 0.09 -0.04 2.39 2.85 1v31A12 GLN 46 HE21 0.07 0.07 0.07 -0.04 6.97 7.14 1v31A12 GLN 46 HE22 -0.01 -0.08 0.01 -0.04 7.69 7.57 1v31A12 ASN 47 H 0.15 0.48 0.35 -0.55 8.53 8.96 1v31A12 ASN 47 HA 0.04 0.24 0.84 -0.75 4.76 5.12 1v31A12 ASN 47 HB2 0.04 -0.10 -0.22 -0.04 2.88 2.55 1v31A12 ASN 47 HB3 0.06 0.14 -0.01 -0.04 2.79 2.94 1v31A12 ASN 47 HD21 -0.02 0.00 -0.12 -0.04 7.03 6.85 1v31A12 ASN 47 HD22 -0.05 -0.02 -0.04 -0.04 7.74 7.59 1v31A12 PRO 48 HA 0.03 0.15 0.42 -0.51 4.44 4.53 1v31A12 PRO 48 HB2 0.01 0.01 -0.04 -0.04 2.28 2.22 1v31A12 PRO 48 HB3 0.02 0.06 0.04 -0.04 2.02 2.10 1v31A12 PRO 48 HG2 0.00 -0.03 0.10 -0.04 2.03 2.06 1v31A12 PRO 48 HG3 0.01 0.11 0.08 -0.04 2.03 2.19 1v31A12 PRO 48 HD2 0.01 -0.02 0.23 -0.04 3.68 3.85 1v31A12 PRO 48 HD3 0.02 0.38 0.28 -0.04 3.65 4.29 1v31A12 ASN 49 H 0.00 0.12 -0.01 -0.55 8.53 8.10 1v31A12 ASN 49 HA -0.00 0.06 0.32 -0.75 4.76 4.38 1v31A12 ASN 49 HB2 -0.03 -0.03 0.09 -0.04 2.88 2.87 1v31A12 ASN 49 HB3 -0.03 0.01 -0.10 -0.04 2.79 2.62 1v31A12 ASN 49 HD21 -0.03 0.00 0.05 -0.04 7.03 7.01 1v31A12 ASN 49 HD22 -0.02 0.01 0.02 -0.04 7.74 7.70 1v31A12 ASP 50 H 0.02 0.08 -0.43 -0.55 8.40 7.53 1v31A12 ASP 50 HA 0.05 0.30 0.98 -0.75 4.63 5.20 1v31A12 ASP 50 HB2 0.08 -0.02 0.03 -0.04 2.71 2.76 1v31A12 ASP 50 HB3 0.22 -0.20 -0.01 -0.04 2.70 2.67 1v31A12 PRO 51 HA 0.12 0.32 0.59 -0.51 4.44 4.96 1v31A12 PRO 51 HB2 -0.01 -0.02 0.04 -0.04 2.28 2.24 1v31A12 PRO 51 HB3 0.02 0.08 0.11 -0.04 2.02 2.18 1v31A12 PRO 51 HG2 0.01 -0.03 0.06 -0.04 2.03 2.04 1v31A12 PRO 51 HG3 0.01 0.08 0.07 -0.04 2.03 2.16 1v31A12 PRO 51 HD2 0.05 -0.03 0.24 -0.04 3.68 3.89 1v31A12 PRO 51 HD3 0.03 0.35 0.13 -0.04 3.65 4.12 1v31A12 SER 52 H 0.08 0.06 -0.18 -0.55 8.46 7.87 1v31A12 SER 52 HA 0.13 0.17 0.66 -0.75 4.49 4.70 1v31A12 SER 52 HB2 0.00 0.05 0.09 -0.04 3.95 4.05 1v31A12 SER 52 HB3 -0.13 -0.02 -0.03 -0.04 3.93 3.71 1v31A12 PHE 53 H 0.15 0.17 -0.40 -0.55 8.34 7.71 1v31A12 PHE 53 HA -0.52 0.25 1.02 -0.75 4.62 4.62 1v31A12 PHE 53 HB2 -0.14 -0.07 -0.00 -0.04 3.15 2.90 1v31A12 PHE 53 HB3 -0.25 0.03 -0.09 -0.04 3.06 2.72 1v31A12 PHE 53 HD2 -0.32 0.03 -0.21 -0.04 7.28 6.74 1v31A12 PHE 53 HE2 -0.19 0.04 -0.15 -0.04 7.38 7.03 1v31A12 PHE 53 HZ -0.14 0.02 -0.07 -0.04 7.32 7.09 1v31A12 PHE 54 H -0.65 0.35 0.30 -0.55 8.34 7.78 1v31A12 PHE 54 HA -0.08 0.06 0.69 -0.75 4.62 4.53 1v31A12 PHE 54 HB2 -0.20 0.11 -0.22 -0.04 3.15 2.80 1v31A12 PHE 54 HB3 -0.71 0.04 -0.25 -0.04 3.06 2.10 1v31A12 PHE 54 HD2 -1.15 0.11 -0.41 -0.04 7.28 5.78 1v31A12 PHE 54 HE2 -0.35 0.02 -0.42 -0.04 7.38 6.58 1v31A12 PHE 54 HZ -0.48 -0.05 -0.18 -0.04 7.32 6.57 1v31A12 ASN 55 H 0.10 0.79 0.12 -0.55 8.53 9.00 1v31A12 ASN 55 HA 0.02 -0.01 0.59 -0.75 4.76 4.61 1v31A12 ASN 55 HB2 0.04 0.29 0.21 -0.04 2.88 3.38 1v31A12 ASN 55 HB3 0.03 0.11 0.08 -0.04 2.79 2.98 1v31A12 ASN 55 HD21 -0.03 -0.08 -0.01 -0.04 7.03 6.87 1v31A12 ASN 55 HD22 -0.01 0.02 0.04 -0.04 7.74 7.75 1v31A12 CYS 56 H 0.06 0.37 0.37 -0.55 8.50 8.76 1v31A12 CYS 56 HA 0.18 0.04 0.66 -0.75 4.58 4.71 1v31A12 CYS 56 HB2 0.16 -0.36 -0.02 -0.04 2.97 2.70 1v31A12 CYS 56 HB3 0.14 0.26 0.02 -0.04 2.97 3.35 1v31A12 ASP 57 H 0.11 -0.16 0.19 -0.55 8.40 7.99 1v31A12 ASP 57 HA 0.03 0.34 0.87 -0.75 4.63 5.12 1v31A12 ASP 57 HB2 0.07 -0.11 0.20 -0.04 2.71 2.82 1v31A12 ASP 57 HB3 0.06 -0.03 0.02 -0.04 2.70 2.70 1v31A12 ALA 58 H 0.10 -0.33 0.22 -0.55 8.40 7.84 1v31A12 ALA 58 HA 0.05 0.09 0.30 -0.75 4.34 4.03 1v31A12 ALA 58 HB3 0.04 0.05 -0.06 -0.04 1.41 1.40 1v31A12 ALA 59 H 0.10 0.12 0.19 -0.55 8.40 8.26 1v31A12 ALA 59 HA 0.02 0.22 0.73 -0.75 4.34 4.56 1v31A12 ALA 59 HB3 0.05 0.07 -0.01 -0.04 1.41 1.48 1v31A12 LEU 60 H 0.14 -0.17 0.09 -0.55 8.37 7.88 1v31A12 LEU 60 HA 0.06 0.19 0.41 -0.75 4.35 4.25 1v31A12 LEU 60 HB2 0.23 -0.22 0.15 -0.04 1.64 1.76 1v31A12 LEU 60 HB3 0.47 0.09 -0.00 -0.04 1.64 2.16 1v31A12 LEU 60 HG 0.31 -0.01 -0.00 -0.04 1.64 1.90 1v31A12 LEU 60 HD13 0.16 0.02 0.01 -0.04 0.93 1.07 1v31A12 LEU 60 HD23 0.29 0.02 -0.02 -0.04 0.89 1.13 1v31A12 GLN 61 H 0.10 -0.00 -0.59 -0.55 8.47 7.44 1v31A12 GLN 61 HA 0.18 -0.05 0.32 -0.75 4.36 4.05 1v31A12 GLN 61 HB2 0.07 0.08 -0.06 -0.04 2.15 2.19 1v31A12 GLN 61 HB3 0.06 0.12 -0.14 -0.04 2.02 2.01 1v31A12 GLN 61 HG2 0.11 0.03 -0.29 -0.04 2.40 2.21 1v31A12 GLN 61 HG3 0.07 0.02 -0.18 -0.04 2.39 2.26 1v31A12 GLN 61 HE21 0.05 -0.10 -0.59 -0.04 6.97 6.30 1v31A12 GLN 61 HE22 0.04 0.09 -0.15 -0.04 7.69 7.63 1v31A12 LYS 62 H 0.02 0.21 -0.18 -0.55 8.42 7.91 1v31A12 LYS 62 HA 0.01 0.07 0.18 -0.75 4.32 3.82 1v31A12 LYS 62 HB2 -0.03 0.07 0.04 -0.04 1.87 1.90 1v31A12 LYS 62 HB3 -0.04 -0.05 -0.06 -0.04 1.79 1.61 1v31A12 LYS 62 HG2 0.01 0.02 0.02 -0.04 1.46 1.46 1v31A12 LYS 62 HG3 0.00 0.05 0.05 -0.04 1.46 1.52 1v31A12 LYS 62 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.66 1v31A12 LYS 62 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.59 1v31A12 LYS 62 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1v31A12 LYS 62 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 1v31A12 VAL 63 H -0.11 -0.02 -1.25 -0.55 8.24 6.31 1v31A12 VAL 63 HA -0.36 0.00 0.44 -0.75 4.13 3.46 1v31A12 VAL 63 HB -0.62 0.17 0.08 -0.04 2.12 1.71 1v31A12 VAL 63 HG13 -1.09 -0.02 -0.16 -0.04 0.97 -0.34 1v31A12 VAL 63 HG23 -0.35 -0.01 -0.20 -0.04 0.95 0.35 1v31A12 PHE 64 H -0.10 0.45 0.16 -0.55 8.34 8.30 1v31A12 PHE 64 HA 0.13 0.13 0.69 -0.75 4.62 4.82 1v31A12 PHE 64 HB2 0.10 -0.15 0.20 -0.04 3.15 3.25 1v31A12 PHE 64 HB3 0.08 -0.05 0.03 -0.04 3.06 3.08 1v31A12 PHE 64 HD2 0.15 0.05 -0.03 -0.04 7.28 7.41 1v31A12 PHE 64 HE2 0.17 -0.06 -0.04 -0.04 7.38 7.41 1v31A12 PHE 64 HZ 0.17 -0.01 -0.06 -0.04 7.32 7.38 1v31A12 GLY 65 H 0.26 0.00 0.21 -0.55 8.43 8.36 1v31A12 GLY 65 HA2 0.09 -0.08 0.14 -0.51 4.01 3.65 1v31A12 GLY 65 HA3 0.09 0.22 0.73 -0.51 4.01 4.54 1v31A12 GLU 66 H 0.18 0.04 -0.08 -0.55 8.60 8.19 1v31A12 GLU 66 HA 0.03 0.20 0.84 -0.75 4.29 4.61 1v31A12 GLU 66 HB2 0.01 0.02 -0.01 -0.04 2.09 2.07 1v31A12 GLU 66 HB3 -0.02 0.00 0.08 -0.04 1.99 2.01 1v31A12 GLU 66 HG2 0.04 0.04 -0.30 -0.04 2.34 2.08 1v31A12 GLU 66 HG3 0.05 0.01 -0.11 -0.04 2.34 2.25 1v31A12 GLU 67 H -0.01 0.16 0.14 -0.55 8.60 8.35 1v31A12 GLU 67 HA 0.03 0.04 0.33 -0.75 4.29 3.93 1v31A12 GLU 67 HB2 -0.02 0.03 0.06 -0.04 2.09 2.11 1v31A12 GLU 67 HB3 -0.02 0.03 0.13 -0.04 1.99 2.10 1v31A12 GLU 67 HG2 -0.06 -0.08 0.15 -0.04 2.34 2.31 1v31A12 GLU 67 HG3 -0.09 0.04 -0.05 -0.04 2.34 2.20 1v31A12 LYS 68 H -0.08 0.11 -0.12 -0.55 8.42 7.77 1v31A12 LYS 68 HA -0.09 0.35 0.86 -0.75 4.32 4.69 1v31A12 LYS 68 HB2 -0.17 0.06 -0.08 -0.04 1.87 1.64 1v31A12 LYS 68 HB3 -0.11 -0.03 -0.23 -0.04 1.79 1.38 1v31A12 LYS 68 HG2 -0.23 -0.04 -0.09 -0.04 1.46 1.05 1v31A12 LYS 68 HG3 -0.30 -0.03 -0.20 -0.04 1.46 0.90 1v31A12 LYS 68 HD2 -0.43 -0.01 -0.16 -0.04 1.69 1.05 1v31A12 LYS 68 HD3 -0.39 0.01 -0.12 -0.04 1.68 1.14 1v31A12 LYS 68 HE2 -1.32 -0.02 -0.17 -0.04 2.99 1.44 1v31A12 LYS 68 HE3 -2.80 -0.03 -0.14 -0.04 2.99 -0.02 1v31A12 LEU 69 H -0.95 0.51 0.29 -0.55 8.37 7.68 1v31A12 LEU 69 HA -0.13 0.10 0.65 -0.75 4.35 4.22 1v31A12 LEU 69 HB2 -0.55 0.02 -0.33 -0.04 1.64 0.74 1v31A12 LEU 69 HB3 -0.77 0.08 -0.08 -0.04 1.64 0.84 1v31A12 LEU 69 HG -0.23 0.02 0.15 -0.04 1.64 1.54 1v31A12 LEU 69 HD13 -0.54 0.01 -0.05 -0.04 0.93 0.31 1v31A12 LEU 69 HD23 -0.27 0.00 -0.01 -0.04 0.89 0.57 1v31A12 LYS 70 H -0.62 0.08 0.17 -0.55 8.42 7.50 1v31A12 LYS 70 HA -1.12 0.38 0.86 -0.75 4.32 3.68 1v31A12 LYS 70 HB2 -0.42 -0.21 0.18 -0.04 1.87 1.37 1v31A12 LYS 70 HB3 -0.54 0.02 0.16 -0.04 1.79 1.39 1v31A12 LYS 70 HG2 -2.54 0.06 -0.11 -0.04 1.46 -1.16 1v31A12 LYS 70 HG3 -1.51 -0.04 -0.01 -0.04 1.46 -0.14 1v31A12 LYS 70 HD2 -0.19 0.04 0.02 -0.04 1.69 1.52 1v31A12 LYS 70 HD3 -0.29 -0.06 0.04 -0.04 1.68 1.33 1v31A12 LYS 70 HE2 -0.25 -0.00 -0.05 -0.04 2.99 2.64 1v31A12 LYS 70 HE3 0.14 0.04 -0.03 -0.04 2.99 3.10 1v31A12 PHE 71 H -0.20 0.96 0.43 -0.55 8.34 8.98 1v31A12 PHE 71 HA 0.03 0.11 0.44 -0.75 4.62 4.45 1v31A12 PHE 71 HB2 -0.46 0.00 0.22 -0.04 3.15 2.87 1v31A12 PHE 71 HB3 -1.38 -0.03 0.03 -0.04 3.06 1.64 1v31A12 PHE 71 HD2 -0.71 -0.07 0.01 -0.04 7.28 6.47 1v31A12 PHE 71 HE2 -0.12 0.12 0.01 -0.04 7.38 7.35 1v31A12 PHE 71 HZ -0.02 -0.06 -0.03 -0.04 7.32 7.17 1v31A12 THR 72 H -0.04 0.01 -0.14 -0.55 8.28 7.56 1v31A12 THR 72 HA 0.38 0.23 0.76 -0.75 4.39 5.01 1v31A12 THR 72 HB 0.11 0.07 0.04 -0.04 4.32 4.50 1v31A12 THR 72 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1v31A12 MET 73 H -0.07 0.01 -0.05 -0.55 8.47 7.81 1v31A12 MET 73 HA 0.03 0.11 0.34 -0.75 4.52 4.24 1v31A12 MET 73 HB2 -0.16 -0.02 0.14 -0.04 2.15 2.06 1v31A12 MET 73 HB3 -0.05 0.05 0.05 -0.04 2.03 2.04 1v31A12 MET 73 HG2 -0.13 -0.07 0.09 -0.04 2.63 2.48 1v31A12 MET 73 HG3 -0.19 0.01 0.08 -0.04 2.56 2.43 1v31A12 MET 73 HE3 -0.02 0.02 0.02 -0.04 2.10 2.08 1v31A12 VAL 74 H 0.14 0.31 -0.54 -0.55 8.24 7.61 1v31A12 VAL 74 HA 0.26 -0.02 0.30 -0.75 4.13 3.91 1v31A12 VAL 74 HB 0.50 0.13 -0.05 -0.04 2.12 2.66 1v31A12 VAL 74 HG13 0.38 0.01 -0.15 -0.04 0.97 1.17 1v31A12 VAL 74 HG23 0.33 0.03 -0.01 -0.04 0.95 1.26 1v31A12 SER 75 H 0.24 0.32 -0.27 -0.55 8.46 8.20 1v31A12 SER 75 HA 0.08 -0.00 0.30 -0.75 4.49 4.11 1v31A12 SER 75 HB2 0.11 -0.02 0.13 -0.04 3.95 4.12 1v31A12 SER 75 HB3 0.10 0.08 0.06 -0.04 3.93 4.13 1v31A12 GLN 76 H 0.10 0.43 -0.41 -0.55 8.47 8.05 1v31A12 GLN 76 HA 0.05 0.08 0.57 -0.75 4.36 4.30 1v31A12 GLN 76 HB2 0.06 -0.04 0.08 -0.04 2.15 2.21 1v31A12 GLN 76 HB3 0.07 0.12 0.24 -0.04 2.02 2.40 1v31A12 GLN 76 HG2 0.10 -0.04 -0.11 -0.04 2.40 2.30 1v31A12 GLN 76 HG3 0.14 0.01 -0.21 -0.04 2.39 2.29 1v31A12 GLN 76 HE21 0.04 -0.04 0.02 -0.04 6.97 6.95 1v31A12 GLN 76 HE22 0.04 -0.01 0.00 -0.04 7.69 7.67 1v31A12 LYS 77 H 0.16 0.33 0.10 -0.55 8.42 8.45 1v31A12 LYS 77 HA 0.16 0.04 0.38 -0.75 4.32 4.13 1v31A12 LYS 77 HB2 0.40 -0.06 0.11 -0.04 1.87 2.28 1v31A12 LYS 77 HB3 0.71 0.03 -0.04 -0.04 1.79 2.44 1v31A12 LYS 77 HG2 0.30 -0.03 -0.01 -0.04 1.46 1.68 1v31A12 LYS 77 HG3 0.17 0.06 0.04 -0.04 1.46 1.69 1v31A12 LYS 77 HD2 0.08 0.00 0.00 -0.04 1.69 1.73 1v31A12 LYS 77 HD3 0.07 0.02 -0.16 -0.04 1.68 1.57 1v31A12 LYS 77 HE2 -0.06 -0.14 -0.01 -0.04 2.99 2.74 1v31A12 LYS 77 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1v31A12 ILE 78 H 0.30 0.60 -0.02 -0.55 8.25 8.57 1v31A12 ILE 78 HA 0.29 -0.04 0.30 -0.75 4.18 3.98 1v31A12 ILE 78 HB 0.08 -0.03 -0.04 -0.04 1.89 1.86 1v31A12 ILE 78 HG12 0.10 -0.19 -0.30 -0.04 1.49 1.06 1v31A12 ILE 78 HG13 0.09 0.16 -0.14 -0.04 1.21 1.29 1v31A12 ILE 78 HG23 0.25 -0.04 -0.09 -0.04 0.93 1.02 1v31A12 ILE 78 HD13 -0.06 0.02 -0.07 -0.04 0.88 0.72 1v31A12 SER 79 H 0.05 0.31 -0.63 -0.55 8.46 7.64 1v31A12 SER 79 HA -0.15 -0.06 0.39 -0.75 4.49 3.91 1v31A12 SER 79 HB2 -0.12 -0.13 0.15 -0.04 3.95 3.82 1v31A12 SER 79 HB3 -0.02 0.14 0.41 -0.04 3.93 4.42 1v31A12 HIS 80 H 0.09 0.49 -0.07 -0.55 8.41 8.38 1v31A12 HIS 80 HA -0.09 -0.01 0.39 -0.75 4.63 4.16 1v31A12 HIS 80 HB2 -0.23 0.22 0.21 -0.04 3.26 3.42 1v31A12 HIS 80 HB3 -0.28 -0.05 0.03 -0.04 3.20 2.85 1v31A12 HIS 80 HD2 -0.06 -0.01 0.05 -0.04 6.97 6.90 1v31A12 HIS 80 HE1 -0.02 -0.07 -0.01 -0.04 7.75 7.61 1v31A12 HIS 81 H -0.03 0.34 -0.40 -0.55 8.41 7.78 1v31A12 HIS 81 HA 0.01 0.03 0.64 -0.75 4.63 4.56 1v31A12 HIS 81 HB2 -0.03 0.09 0.16 -0.04 3.26 3.44 1v31A12 HIS 81 HB3 -0.03 -0.23 0.06 -0.04 3.20 2.95 1v31A12 HIS 81 HD2 -0.11 -0.11 -0.22 -0.04 6.97 6.49 1v31A12 HIS 81 HE1 -0.07 0.14 0.11 -0.04 7.75 7.89 1v31A12 LEU 82 H 0.01 0.63 0.14 -0.55 8.37 8.60 1v31A12 LEU 82 HA 0.06 0.05 0.38 -0.75 4.35 4.09 1v31A12 LEU 82 HB2 -0.28 0.10 0.19 -0.04 1.64 1.61 1v31A12 LEU 82 HB3 -0.52 -0.06 -0.01 -0.04 1.64 1.00 1v31A12 LEU 82 HG -0.13 0.00 -0.58 -0.04 1.64 0.90 1v31A12 LEU 82 HD13 -0.64 -0.02 -0.03 -0.04 0.93 0.19 1v31A12 LEU 82 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1v31A12 SER 83 H 0.15 0.22 0.27 -0.55 8.46 8.55 1v31A12 SER 83 HA 0.09 0.23 0.91 -0.75 4.49 4.96 1v31A12 SER 83 HB2 0.06 0.12 -0.05 -0.04 3.95 4.04 1v31A12 SER 83 HB3 0.05 -0.04 -0.08 -0.04 3.93 3.82 1v31A12 PRO 84 HA 0.02 0.19 0.67 -0.51 4.44 4.81 1v31A12 PRO 84 HB2 0.01 0.07 0.06 -0.04 2.28 2.38 1v31A12 PRO 84 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 1v31A12 PRO 84 HG2 0.02 0.01 0.13 -0.04 2.03 2.15 1v31A12 PRO 84 HG3 0.04 0.01 0.10 -0.04 2.03 2.14 1v31A12 PRO 84 HD2 0.04 0.08 0.22 -0.04 3.68 3.98 1v31A12 PRO 84 HD3 0.07 0.18 0.23 -0.04 3.65 4.09 1v31A12 PRO 85 HA 0.00 0.11 0.48 -0.51 4.44 4.53 1v31A12 PRO 85 HB2 -0.02 0.08 -0.05 -0.04 2.28 2.24 1v31A12 PRO 85 HB3 -0.01 -0.02 0.03 -0.04 2.02 1.98 1v31A12 PRO 85 HG2 -0.07 -0.03 -0.10 -0.04 2.03 1.79 1v31A12 PRO 85 HG3 -0.06 -0.05 -0.24 -0.04 2.03 1.64 1v31A12 PRO 85 HD2 -0.07 0.04 0.20 -0.04 3.68 3.81 1v31A12 PRO 85 HD3 -0.04 0.32 0.39 -0.04 3.65 4.27 1v31A12 PRO 86 HA -0.01 0.16 0.57 -0.51 4.44 4.66 1v31A12 PRO 86 HB2 -0.01 0.04 0.03 -0.04 2.28 2.31 1v31A12 PRO 86 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1v31A12 PRO 86 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.07 1v31A12 PRO 86 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 1v31A12 PRO 86 HD2 -0.01 0.05 0.15 -0.04 3.68 3.82 1v31A12 PRO 86 HD3 -0.00 0.12 0.20 -0.04 3.65 3.93 1v31A12 PRO 87 HA -0.02 0.03 0.48 -0.51 4.44 4.41 1v31A12 PRO 87 HB2 -0.02 -0.02 -0.09 -0.04 2.28 2.11 1v31A12 PRO 87 HB3 -0.02 0.01 0.05 -0.04 2.02 2.02 1v31A12 PRO 87 HG2 -0.01 0.00 0.03 -0.04 2.03 2.01 1v31A12 PRO 87 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 1v31A12 PRO 87 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 1v31A12 PRO 87 HD3 -0.01 0.46 0.38 -0.04 3.65 4.44 1v31A12 SER 88 H -0.02 -0.03 0.14 -0.55 8.46 8.01 1v31A12 SER 88 HA -0.01 0.23 0.93 -0.75 4.49 4.89 1v31A12 SER 88 HB2 -0.01 -0.11 0.13 -0.04 3.95 3.92 1v31A12 SER 88 HB3 -0.01 0.05 0.01 -0.04 3.93 3.95 1v31A12 GLY 89 H -0.02 -0.05 0.10 -0.55 8.43 7.92 1v31A12 GLY 89 HA2 -0.01 -0.00 0.32 -0.51 4.01 3.81 1v31A12 GLY 89 HA3 -0.01 0.14 0.36 -0.51 4.01 3.99 1v31A12 PRO 90 HA -0.01 0.13 0.54 -0.51 4.44 4.60 1v31A12 PRO 90 HB2 -0.01 0.04 0.02 -0.04 2.28 2.30 1v31A12 PRO 90 HB3 -0.01 0.02 0.09 -0.04 2.02 2.09 1v31A12 PRO 90 HG2 -0.01 0.03 0.13 -0.04 2.03 2.13 1v31A12 PRO 90 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 1v31A12 PRO 90 HD2 -0.01 0.14 0.19 -0.04 3.68 3.96 1v31A12 PRO 90 HD3 -0.01 0.08 0.19 -0.04 3.65 3.87 1v31A12 SER 91 H -0.01 0.10 0.01 -0.55 8.46 8.02 1v31A12 SER 91 HA -0.01 0.11 0.53 -0.75 4.49 4.37 1v31A12 SER 91 HB2 -0.00 0.02 0.07 -0.04 3.95 3.99 1v31A12 SER 91 HB3 -0.00 -0.03 0.09 -0.04 3.93 3.95 1v31A12 SER 92 H -0.01 0.49 0.20 -0.55 8.46 8.60 1v31A12 SER 92 HA -0.01 0.14 0.88 -0.75 4.49 4.75 1v31A12 SER 92 HB2 -0.01 -0.05 0.02 -0.04 3.95 3.87 1v31A12 SER 92 HB3 -0.01 0.24 -0.35 -0.04 3.93 3.77 1v31A12 GLY 93 H -0.00 0.16 0.03 -0.55 8.43 8.07 1v31A12 GLY 93 HA2 -0.00 0.24 0.71 -0.51 4.01 4.44 1v31A12 GLY 93 HA3 -0.00 0.03 0.15 -0.51 4.01 3.68