============================================================================= 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 -0.107 -11.691 -3.121 -99.200 -91.000 TRP 37 1.040 -2.395 3.556 -3.026 -99.200 -91.000 TRP6 37 1.020 -3.783 3.688 -4.915 -99.200 -91.000 HIS 38 0.900 -6.429 5.269 6.117 -99.200 -91.000 TYR 39 0.840 1.631 3.828 7.401 -99.200 -91.000 PHE 53 1.000 7.183 9.554 -7.180 -99.200 -91.000 PHE 54 1.000 4.160 6.523 -1.408 -99.200 -91.000 PHE 64 1.000 7.299 1.068 -0.676 -99.200 -91.000 PHE 71 1.000 -0.355 8.111 -3.017 -99.200 -91.000 HIS 80 0.900 11.057 -7.406 -5.568 -99.200 -91.000 HIS 81 0.900 9.010 -5.287 1.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v31A16 GLY 1 HA2 -0.01 -0.06 0.14 -0.51 4.01 3.57 1v31A16 GLY 1 HA3 -0.01 -0.02 0.15 -0.51 4.01 3.62 1v31A16 SER 2 H -0.01 0.04 0.01 -0.55 8.46 7.95 1v31A16 SER 2 HA -0.02 0.15 0.51 -0.75 4.49 4.37 1v31A16 SER 2 HB2 -0.01 0.06 -0.32 -0.04 3.95 3.63 1v31A16 SER 2 HB3 -0.02 -0.08 -0.02 -0.04 3.93 3.78 1v31A16 SER 3 H -0.01 0.06 0.09 -0.55 8.46 8.05 1v31A16 SER 3 HA -0.01 -0.01 0.32 -0.75 4.49 4.04 1v31A16 SER 3 HB2 -0.01 0.03 -0.00 -0.04 3.95 3.93 1v31A16 SER 3 HB3 -0.01 0.02 0.09 -0.04 3.93 3.99 1v31A16 GLY 4 H -0.01 0.05 0.17 -0.55 8.43 8.08 1v31A16 GLY 4 HA2 -0.01 -0.05 0.39 -0.51 4.01 3.84 1v31A16 GLY 4 HA3 -0.01 0.03 0.41 -0.51 4.01 3.94 1v31A16 SER 5 H -0.01 0.16 0.12 -0.55 8.46 8.18 1v31A16 SER 5 HA -0.01 0.17 0.84 -0.75 4.49 4.74 1v31A16 SER 5 HB2 -0.01 -0.05 -0.08 -0.04 3.95 3.76 1v31A16 SER 5 HB3 -0.02 0.19 -0.22 -0.04 3.93 3.84 1v31A16 SER 6 H -0.01 0.23 0.10 -0.55 8.46 8.25 1v31A16 SER 6 HA -0.00 0.22 1.01 -0.75 4.49 4.96 1v31A16 SER 6 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 1v31A16 SER 6 HB3 0.00 0.00 -0.06 -0.04 3.93 3.84 1v31A16 GLY 7 H 0.00 0.26 0.01 -0.55 8.43 8.16 1v31A16 GLY 7 HA2 0.00 -0.02 0.34 -0.51 4.01 3.82 1v31A16 GLY 7 HA3 -0.00 0.16 0.86 -0.51 4.01 4.52 1v31A16 VAL 8 H -0.01 0.11 -0.17 -0.55 8.24 7.63 1v31A16 VAL 8 HA -0.01 0.03 0.35 -0.75 4.13 3.74 1v31A16 VAL 8 HB -0.03 0.07 0.08 -0.04 2.12 2.20 1v31A16 VAL 8 HG13 -0.01 -0.00 0.02 -0.04 0.97 0.93 1v31A16 VAL 8 HG23 -0.03 0.01 -0.19 -0.04 0.95 0.70 1v31A16 PRO 9 HA -0.02 0.12 0.57 -0.51 4.44 4.60 1v31A16 PRO 9 HB2 -0.04 -0.03 -0.03 -0.04 2.28 2.14 1v31A16 PRO 9 HB3 -0.00 0.00 0.13 -0.04 2.02 2.10 1v31A16 PRO 9 HG2 -0.03 0.01 0.06 -0.04 2.03 2.03 1v31A16 PRO 9 HG3 -0.02 0.02 0.09 -0.04 2.03 2.08 1v31A16 PRO 9 HD2 -0.03 0.10 0.20 -0.04 3.68 3.91 1v31A16 PRO 9 HD3 -0.02 0.12 0.21 -0.04 3.65 3.92 1v31A16 GLU 10 H -0.11 0.14 0.17 -0.55 8.60 8.26 1v31A16 GLU 10 HA -0.19 0.20 0.99 -0.75 4.29 4.53 1v31A16 GLU 10 HB2 -0.28 0.10 0.02 -0.04 2.09 1.88 1v31A16 GLU 10 HB3 -0.13 0.05 -0.06 -0.04 1.99 1.81 1v31A16 GLU 10 HG2 -0.38 -0.13 0.17 -0.04 2.34 1.96 1v31A16 GLU 10 HG3 -0.43 0.08 -0.08 -0.04 2.34 1.87 1v31A16 LYS 11 H -0.26 0.14 0.07 -0.55 8.42 7.82 1v31A16 LYS 11 HA -0.29 0.01 0.37 -0.75 4.32 3.65 1v31A16 LYS 11 HB2 -0.13 0.02 -0.06 -0.04 1.87 1.66 1v31A16 LYS 11 HB3 -0.09 0.04 -0.32 -0.04 1.79 1.39 1v31A16 LYS 11 HG2 -0.10 -0.11 -0.25 -0.04 1.46 0.96 1v31A16 LYS 11 HG3 -0.10 0.04 -0.07 -0.04 1.46 1.29 1v31A16 LYS 11 HD2 -0.05 0.18 -0.10 -0.04 1.69 1.68 1v31A16 LYS 11 HD3 -0.04 -0.14 -0.06 -0.04 1.68 1.39 1v31A16 LYS 11 HE2 -0.06 0.03 -0.03 -0.04 2.99 2.89 1v31A16 LYS 11 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.93 1v31A16 PHE 12 H 0.04 1.08 0.34 -0.55 8.34 9.24 1v31A16 PHE 12 HA -0.01 0.34 1.05 -0.75 4.62 5.25 1v31A16 PHE 12 HB2 0.00 -0.07 0.06 -0.04 3.15 3.10 1v31A16 PHE 12 HB3 0.01 -0.04 0.02 -0.04 3.06 3.01 1v31A16 PHE 12 HD2 -0.00 0.05 -0.23 -0.04 7.28 7.05 1v31A16 PHE 12 HE2 -0.00 -0.14 -0.06 -0.04 7.38 7.14 1v31A16 PHE 12 HZ 0.00 -0.09 -0.00 -0.04 7.32 7.19 1v31A16 LYS 13 H 0.10 0.67 0.20 -0.55 8.42 8.84 1v31A16 LYS 13 HA 0.03 0.05 0.80 -0.75 4.32 4.45 1v31A16 LYS 13 HB2 0.02 -0.08 -0.03 -0.04 1.87 1.73 1v31A16 LYS 13 HB3 0.04 -0.01 -0.04 -0.04 1.79 1.74 1v31A16 LYS 13 HG2 0.01 0.30 0.22 -0.04 1.46 1.95 1v31A16 LYS 13 HG3 0.01 -0.13 0.05 -0.04 1.46 1.35 1v31A16 LYS 13 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.61 1v31A16 LYS 13 HD3 0.01 0.14 -0.02 -0.04 1.68 1.77 1v31A16 LYS 13 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1v31A16 LYS 13 HE3 0.00 -0.05 -0.00 -0.04 2.99 2.90 1v31A16 LEU 14 H 0.02 0.41 0.11 -0.55 8.37 8.37 1v31A16 LEU 14 HA 0.03 0.06 0.38 -0.75 4.35 4.06 1v31A16 LEU 14 HB2 -0.01 0.18 -0.05 -0.04 1.64 1.71 1v31A16 LEU 14 HB3 -0.03 -0.15 -0.01 -0.04 1.64 1.41 1v31A16 LEU 14 HG 0.00 0.06 -0.12 -0.04 1.64 1.54 1v31A16 LEU 14 HD13 0.00 -0.02 -0.34 -0.04 0.93 0.53 1v31A16 LEU 14 HD23 -0.06 -0.04 -0.16 -0.04 0.89 0.59 1v31A16 SER 15 H -0.02 -0.07 0.15 -0.55 8.46 7.98 1v31A16 SER 15 HA 0.02 0.37 0.77 -0.75 4.49 4.89 1v31A16 SER 15 HB2 0.03 -0.09 0.18 -0.04 3.95 4.03 1v31A16 SER 15 HB3 0.05 -0.19 0.19 -0.04 3.93 3.94 1v31A16 THR 16 H 0.01 0.24 0.16 -0.55 8.28 8.14 1v31A16 THR 16 HA -0.01 0.16 0.41 -0.75 4.39 4.19 1v31A16 THR 16 HB 0.01 -0.01 0.11 -0.04 4.32 4.39 1v31A16 THR 16 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.18 1v31A16 ALA 17 H -0.03 0.05 -0.16 -0.55 8.40 7.71 1v31A16 ALA 17 HA -0.04 0.21 0.55 -0.75 4.34 4.31 1v31A16 ALA 17 HB3 -0.07 0.04 -0.06 -0.04 1.41 1.28 1v31A16 LEU 18 H -0.14 0.02 -0.14 -0.55 8.37 7.56 1v31A16 LEU 18 HA -0.21 0.11 0.38 -0.75 4.35 3.88 1v31A16 LEU 18 HB2 -0.20 -0.01 0.17 -0.04 1.64 1.55 1v31A16 LEU 18 HB3 -0.10 0.03 0.07 -0.04 1.64 1.60 1v31A16 LEU 18 HG -0.15 -0.03 0.01 -0.04 1.64 1.42 1v31A16 LEU 18 HD13 -0.46 0.01 -0.01 -0.04 0.93 0.43 1v31A16 LEU 18 HD23 -0.07 0.02 -0.02 -0.04 0.89 0.78 1v31A16 MET 19 H -0.06 0.79 -0.22 -0.55 8.47 8.44 1v31A16 MET 19 HA -0.06 -0.07 0.40 -0.75 4.52 4.03 1v31A16 MET 19 HB2 -0.03 0.14 0.04 -0.04 2.15 2.25 1v31A16 MET 19 HB3 -0.03 -0.04 -0.05 -0.04 2.03 1.87 1v31A16 MET 19 HG2 -0.02 -0.01 0.04 -0.04 2.63 2.60 1v31A16 MET 19 HG3 -0.03 -0.15 0.07 -0.04 2.56 2.41 1v31A16 MET 19 HE3 -0.01 -0.03 -0.09 -0.04 2.10 1.93 1v31A16 ASP 20 H -0.08 0.25 -1.13 -0.55 8.40 6.90 1v31A16 ASP 20 HA -0.05 0.17 0.71 -0.75 4.63 4.71 1v31A16 ASP 20 HB2 -0.04 0.12 0.10 -0.04 2.71 2.86 1v31A16 ASP 20 HB3 -0.03 -0.06 0.00 -0.04 2.70 2.57 1v31A16 VAL 21 H -0.14 0.55 -0.19 -0.55 8.24 7.91 1v31A16 VAL 21 HA -0.24 0.08 0.71 -0.75 4.13 3.93 1v31A16 VAL 21 HB -0.21 0.04 0.23 -0.04 2.12 2.13 1v31A16 VAL 21 HG13 -0.32 -0.03 -0.18 -0.04 0.97 0.41 1v31A16 VAL 21 HG23 -0.11 -0.04 -0.29 -0.04 0.95 0.47 1v31A16 LEU 22 H -0.20 0.25 0.11 -0.55 8.37 7.99 1v31A16 LEU 22 HA -0.30 0.23 0.81 -0.75 4.35 4.34 1v31A16 LEU 22 HB2 -0.11 -0.15 0.05 -0.04 1.64 1.39 1v31A16 LEU 22 HB3 -0.11 0.03 -0.03 -0.04 1.64 1.49 1v31A16 LEU 22 HG -0.19 -0.04 -0.08 -0.04 1.64 1.28 1v31A16 LEU 22 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 1v31A16 LEU 22 HD23 -0.17 -0.01 -0.33 -0.04 0.89 0.34 1v31A16 GLY 23 H -0.10 -0.11 0.11 -0.55 8.43 7.79 1v31A16 GLY 23 HA2 -0.05 0.35 0.30 -0.51 4.01 4.10 1v31A16 GLY 23 HA3 -0.05 0.19 0.86 -0.51 4.01 4.50 1v31A16 ILE 24 H -0.06 -0.05 0.16 -0.55 8.25 7.75 1v31A16 ILE 24 HA -0.03 0.27 0.92 -0.75 4.18 4.58 1v31A16 ILE 24 HB -0.02 -0.08 -0.12 -0.04 1.89 1.62 1v31A16 ILE 24 HG12 -0.06 -0.06 -0.11 -0.04 1.49 1.21 1v31A16 ILE 24 HG13 -0.04 -0.01 -0.08 -0.04 1.21 1.04 1v31A16 ILE 24 HG23 -0.03 0.06 -0.12 -0.04 0.93 0.80 1v31A16 ILE 24 HD13 -0.03 0.02 -0.14 -0.04 0.88 0.69 1v31A16 GLU 25 H -0.02 0.12 0.14 -0.55 8.60 8.29 1v31A16 GLU 25 HA -0.01 0.23 0.86 -0.75 4.29 4.61 1v31A16 GLU 25 HB2 -0.01 0.05 0.06 -0.04 2.09 2.15 1v31A16 GLU 25 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 1v31A16 GLU 25 HG2 -0.01 -0.21 0.18 -0.04 2.34 2.25 1v31A16 GLU 25 HG3 -0.01 0.06 -0.06 -0.04 2.34 2.29 1v31A16 VAL 26 H -0.01 0.05 0.02 -0.55 8.24 7.74 1v31A16 VAL 26 HA 0.02 0.28 0.66 -0.75 4.13 4.34 1v31A16 VAL 26 HB 0.00 0.11 -0.07 -0.04 2.12 2.12 1v31A16 VAL 26 HG13 -0.02 -0.00 -0.11 -0.04 0.97 0.80 1v31A16 VAL 26 HG23 -0.03 0.02 -0.35 -0.04 0.95 0.55 1v31A16 GLU 27 H 0.05 0.46 0.20 -0.55 8.60 8.76 1v31A16 GLU 27 HA -0.01 0.23 0.99 -0.75 4.29 4.75 1v31A16 GLU 27 HB2 0.00 -0.04 -0.08 -0.04 2.09 1.93 1v31A16 GLU 27 HB3 0.02 0.06 -0.04 -0.04 1.99 2.00 1v31A16 GLU 27 HG2 -0.02 0.04 -0.10 -0.04 2.34 2.22 1v31A16 GLU 27 HG3 -0.01 -0.19 0.08 -0.04 2.34 2.18 1v31A16 THR 28 H 0.02 0.02 0.10 -0.55 8.28 7.87 1v31A16 THR 28 HA 0.06 0.31 0.58 -0.75 4.39 4.59 1v31A16 THR 28 HB 0.04 -0.04 0.19 -0.04 4.32 4.47 1v31A16 THR 28 HG23 -0.03 0.03 -0.04 -0.04 1.22 1.14 1v31A16 ARG 29 H 0.17 0.16 0.18 -0.55 8.46 8.42 1v31A16 ARG 29 HA 0.08 0.22 0.64 -0.75 4.34 4.52 1v31A16 ARG 29 HB2 0.27 0.08 0.15 -0.04 1.90 2.36 1v31A16 ARG 29 HB3 0.07 0.00 0.10 -0.04 1.80 1.92 1v31A16 ARG 29 HG2 -0.02 -0.07 0.02 -0.04 1.67 1.56 1v31A16 ARG 29 HG3 -0.14 0.06 0.08 -0.04 1.67 1.63 1v31A16 ARG 29 HD2 -0.04 0.07 0.03 -0.04 3.22 3.23 1v31A16 ARG 29 HD3 0.06 0.00 0.03 -0.04 3.22 3.27 1v31A16 PRO 30 HA -0.16 0.16 0.55 -0.51 4.44 4.48 1v31A16 PRO 30 HB2 -0.11 0.08 0.00 -0.04 2.28 2.21 1v31A16 PRO 30 HB3 -0.10 0.11 0.08 -0.04 2.02 2.07 1v31A16 PRO 30 HG2 -0.03 0.03 0.12 -0.04 2.03 2.11 1v31A16 PRO 30 HG3 -0.02 0.15 0.10 -0.04 2.03 2.22 1v31A16 PRO 30 HD2 0.03 -0.05 0.19 -0.04 3.68 3.81 1v31A16 PRO 30 HD3 0.04 0.20 0.26 -0.04 3.65 4.10 1v31A16 ARG 31 H -0.05 0.16 -0.03 -0.55 8.46 7.99 1v31A16 ARG 31 HA -0.08 0.10 0.28 -0.75 4.34 3.88 1v31A16 ARG 31 HB2 -0.02 -0.16 0.03 -0.04 1.90 1.71 1v31A16 ARG 31 HB3 -0.04 0.10 -0.05 -0.04 1.80 1.78 1v31A16 ARG 31 HG2 -0.04 0.07 0.06 -0.04 1.67 1.72 1v31A16 ARG 31 HG3 -0.03 -0.02 0.09 -0.04 1.67 1.66 1v31A16 ARG 31 HD2 -0.02 -0.13 0.07 -0.04 3.22 3.10 1v31A16 ARG 31 HD3 -0.03 0.07 0.02 -0.04 3.22 3.24 1v31A16 ILE 32 H -0.02 0.13 -0.83 -0.55 8.25 6.98 1v31A16 ILE 32 HA -0.03 0.05 0.39 -0.75 4.18 3.83 1v31A16 ILE 32 HB -0.00 0.11 0.03 -0.04 1.89 1.99 1v31A16 ILE 32 HG12 0.01 -0.11 -0.10 -0.04 1.49 1.24 1v31A16 ILE 32 HG13 0.03 -0.09 -0.16 -0.04 1.21 0.95 1v31A16 ILE 32 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.76 1v31A16 ILE 32 HD13 0.08 -0.01 -0.08 -0.04 0.88 0.83 1v31A16 ILE 33 H -0.08 0.44 0.01 -0.55 8.25 8.08 1v31A16 ILE 33 HA 0.02 -0.01 0.32 -0.75 4.18 3.75 1v31A16 ILE 33 HB -0.29 -0.02 0.25 -0.04 1.89 1.78 1v31A16 ILE 33 HG12 0.08 -0.11 -0.16 -0.04 1.49 1.26 1v31A16 ILE 33 HG13 -0.01 0.09 0.16 -0.04 1.21 1.40 1v31A16 ILE 33 HG23 -0.35 -0.02 -0.02 -0.04 0.93 0.50 1v31A16 ILE 33 HD13 -0.02 -0.05 -0.04 -0.04 0.88 0.73 1v31A16 ALA 34 H -0.33 0.96 -0.27 -0.55 8.40 8.21 1v31A16 ALA 34 HA -0.61 0.04 0.51 -0.75 4.34 3.53 1v31A16 ALA 34 HB3 -0.23 0.02 -0.05 -0.04 1.41 1.11 1v31A16 ALA 35 H -0.08 0.79 0.02 -0.55 8.40 8.59 1v31A16 ALA 35 HA 0.01 -0.05 0.37 -0.75 4.34 3.92 1v31A16 ALA 35 HB3 -0.04 -0.03 0.17 -0.04 1.41 1.47 1v31A16 ILE 36 H 0.08 0.47 -0.79 -0.55 8.25 7.46 1v31A16 ILE 36 HA 0.24 0.04 0.64 -0.75 4.18 4.36 1v31A16 ILE 36 HB 0.27 0.22 0.08 -0.04 1.89 2.41 1v31A16 ILE 36 HG12 0.08 -0.05 -0.10 -0.04 1.49 1.38 1v31A16 ILE 36 HG13 0.06 0.11 -0.15 -0.04 1.21 1.18 1v31A16 ILE 36 HG23 0.13 -0.04 -0.07 -0.04 0.93 0.91 1v31A16 ILE 36 HD13 0.17 -0.03 -0.12 -0.04 0.88 0.86 1v31A16 TRP 37 H 0.40 0.37 0.14 -0.55 7.97 8.34 1v31A16 TRP 37 HA 0.28 0.00 0.43 -0.75 4.62 4.57 1v31A16 TRP 37 HB2 0.04 0.03 0.28 -0.04 3.23 3.54 1v31A16 TRP 37 HB3 -0.09 -0.04 0.08 -0.04 3.23 3.13 1v31A16 TRP 37 HD1 0.21 -0.12 0.10 -0.04 7.22 7.36 1v31A16 TRP 37 HE1 0.22 0.02 0.16 -0.04 10.20 10.55 1v31A16 TRP 37 HE3 -0.09 -0.00 0.01 -0.04 7.59 7.46 1v31A16 TRP 37 HZ2 0.09 0.02 0.07 -0.04 7.44 7.58 1v31A16 TRP 37 HZ3 -0.04 -0.02 -0.01 -0.04 7.13 7.01 1v31A16 TRP 37 HH2 0.01 -0.05 -0.02 -0.04 7.19 7.09 1v31A16 HIS 38 H 0.35 0.61 -0.22 -0.55 8.41 8.61 1v31A16 HIS 38 HA 0.12 0.07 0.52 -0.75 4.63 4.58 1v31A16 HIS 38 HB2 0.09 -0.04 0.01 -0.04 3.26 3.28 1v31A16 HIS 38 HB3 0.10 0.06 0.05 -0.04 3.20 3.37 1v31A16 HIS 38 HD2 0.05 -0.03 -0.02 -0.04 6.97 6.92 1v31A16 HIS 38 HE1 0.06 0.01 -0.05 -0.04 7.75 7.73 1v31A16 TYR 39 H 0.39 0.44 -0.14 -0.55 8.29 8.43 1v31A16 TYR 39 HA 0.20 0.02 0.41 -0.75 4.56 4.43 1v31A16 TYR 39 HB2 0.10 0.24 0.27 -0.04 3.06 3.63 1v31A16 TYR 39 HB3 0.08 -0.05 0.31 -0.04 2.98 3.27 1v31A16 TYR 39 HD2 0.05 -0.04 0.02 -0.04 7.15 7.14 1v31A16 TYR 39 HE2 0.03 -0.10 -0.00 -0.04 6.85 6.74 1v31A16 VAL 40 H 0.15 0.91 -0.05 -0.55 8.24 8.70 1v31A16 VAL 40 HA -0.21 0.01 0.30 -0.75 4.13 3.47 1v31A16 VAL 40 HB 0.09 0.16 0.10 -0.04 2.12 2.43 1v31A16 VAL 40 HG13 -0.03 -0.03 -0.22 -0.04 0.97 0.66 1v31A16 VAL 40 HG23 -0.57 -0.00 -0.04 -0.04 0.95 0.30 1v31A16 LYS 41 H 0.04 0.40 -0.27 -0.55 8.42 8.04 1v31A16 LYS 41 HA -0.01 -0.11 0.42 -0.75 4.32 3.87 1v31A16 LYS 41 HB2 -0.08 0.17 0.18 -0.04 1.87 2.09 1v31A16 LYS 41 HB3 -0.07 -0.04 0.06 -0.04 1.79 1.71 1v31A16 LYS 41 HG2 0.01 -0.04 0.06 -0.04 1.46 1.46 1v31A16 LYS 41 HG3 0.09 -0.07 0.09 -0.04 1.46 1.53 1v31A16 LYS 41 HD2 -0.04 0.04 0.08 -0.04 1.69 1.72 1v31A16 LYS 41 HD3 -0.06 -0.06 0.03 -0.04 1.68 1.55 1v31A16 LYS 41 HE2 -0.09 -0.04 0.07 -0.04 2.99 2.88 1v31A16 LYS 41 HE3 -0.17 0.15 0.08 -0.04 2.99 3.02 1v31A16 ALA 42 H -0.08 0.45 -0.29 -0.55 8.40 7.94 1v31A16 ALA 42 HA -0.07 -0.05 0.42 -0.75 4.34 3.88 1v31A16 ALA 42 HB3 0.03 -0.04 0.18 -0.04 1.41 1.55 1v31A16 ARG 43 H -0.27 0.48 -0.02 -0.55 8.46 8.10 1v31A16 ARG 43 HA -0.08 0.10 0.62 -0.75 4.34 4.23 1v31A16 ARG 43 HB2 -0.35 0.01 0.09 -0.04 1.90 1.62 1v31A16 ARG 43 HB3 -0.12 -0.03 0.18 -0.04 1.80 1.79 1v31A16 ARG 43 HG2 -0.11 -0.08 0.03 -0.04 1.67 1.47 1v31A16 ARG 43 HG3 -0.06 0.01 0.02 -0.04 1.67 1.60 1v31A16 ARG 43 HD2 -0.16 -0.09 -0.15 -0.04 3.22 2.78 1v31A16 ARG 43 HD3 -0.75 0.02 0.01 -0.04 3.22 2.46 1v31A16 LYS 44 H -0.06 0.55 -0.96 -0.55 8.42 7.39 1v31A16 LYS 44 HA -0.02 0.01 0.34 -0.75 4.32 3.89 1v31A16 LYS 44 HB2 -0.02 -0.03 -0.22 -0.04 1.87 1.55 1v31A16 LYS 44 HB3 -0.01 -0.04 0.22 -0.04 1.79 1.91 1v31A16 LYS 44 HG2 -0.02 0.20 0.13 -0.04 1.46 1.73 1v31A16 LYS 44 HG3 -0.02 -0.07 0.04 -0.04 1.46 1.38 1v31A16 LYS 44 HD2 -0.01 -0.07 0.04 -0.04 1.69 1.60 1v31A16 LYS 44 HD3 -0.00 0.01 0.05 -0.04 1.68 1.70 1v31A16 LYS 44 HE2 -0.01 0.10 0.08 -0.04 2.99 3.11 1v31A16 LYS 44 HE3 -0.01 -0.04 0.04 -0.04 2.99 2.93 1v31A16 LEU 45 H -0.06 0.94 -0.18 -0.55 8.37 8.52 1v31A16 LEU 45 HA 0.00 0.12 0.63 -0.75 4.35 4.36 1v31A16 LEU 45 HB2 -0.09 -0.09 0.13 -0.04 1.64 1.55 1v31A16 LEU 45 HB3 0.03 0.22 0.01 -0.04 1.64 1.86 1v31A16 LEU 45 HG -0.12 0.12 -0.11 -0.04 1.64 1.49 1v31A16 LEU 45 HD13 -0.18 -0.09 -0.10 -0.04 0.93 0.51 1v31A16 LEU 45 HD23 0.01 -0.06 -0.21 -0.04 0.89 0.59 1v31A16 GLN 46 H 0.04 0.04 -0.31 -0.55 8.47 7.69 1v31A16 GLN 46 HA 0.18 -0.00 0.36 -0.75 4.36 4.14 1v31A16 GLN 46 HB2 0.17 -0.06 0.02 -0.04 2.15 2.24 1v31A16 GLN 46 HB3 0.08 -0.01 -0.08 -0.04 2.02 1.98 1v31A16 GLN 46 HG2 0.19 0.19 -0.02 -0.04 2.40 2.72 1v31A16 GLN 46 HG3 0.48 0.03 0.07 -0.04 2.39 2.93 1v31A16 GLN 46 HE21 0.11 0.10 0.06 -0.04 6.97 7.21 1v31A16 GLN 46 HE22 0.02 -0.09 -0.01 -0.04 7.69 7.57 1v31A16 ASN 47 H 0.12 0.45 0.33 -0.55 8.53 8.88 1v31A16 ASN 47 HA 0.03 0.23 0.83 -0.75 4.76 5.09 1v31A16 ASN 47 HB2 0.02 -0.11 -0.26 -0.04 2.88 2.49 1v31A16 ASN 47 HB3 0.04 0.15 -0.05 -0.04 2.79 2.88 1v31A16 ASN 47 HD21 -0.01 0.06 -0.09 -0.04 7.03 6.95 1v31A16 ASN 47 HD22 -0.05 -0.02 -0.03 -0.04 7.74 7.60 1v31A16 PRO 48 HA 0.02 0.15 0.41 -0.51 4.44 4.52 1v31A16 PRO 48 HB2 0.00 0.01 -0.04 -0.04 2.28 2.21 1v31A16 PRO 48 HB3 0.01 0.06 0.03 -0.04 2.02 2.08 1v31A16 PRO 48 HG2 -0.00 -0.03 0.10 -0.04 2.03 2.06 1v31A16 PRO 48 HG3 0.00 0.11 0.07 -0.04 2.03 2.17 1v31A16 PRO 48 HD2 -0.00 -0.02 0.22 -0.04 3.68 3.84 1v31A16 PRO 48 HD3 0.01 0.38 0.27 -0.04 3.65 4.26 1v31A16 ASN 49 H -0.00 0.12 -0.00 -0.55 8.53 8.10 1v31A16 ASN 49 HA -0.00 0.06 0.31 -0.75 4.76 4.37 1v31A16 ASN 49 HB2 -0.03 -0.06 0.05 -0.04 2.88 2.80 1v31A16 ASN 49 HB3 -0.03 0.01 -0.05 -0.04 2.79 2.68 1v31A16 ASN 49 HD21 -0.02 0.02 0.04 -0.04 7.03 7.04 1v31A16 ASN 49 HD22 -0.02 0.01 0.01 -0.04 7.74 7.70 1v31A16 ASP 50 H 0.02 0.08 -0.45 -0.55 8.40 7.50 1v31A16 ASP 50 HA 0.04 0.29 0.99 -0.75 4.63 5.20 1v31A16 ASP 50 HB2 0.08 -0.02 0.04 -0.04 2.71 2.77 1v31A16 ASP 50 HB3 0.16 -0.23 0.02 -0.04 2.70 2.61 1v31A16 PRO 51 HA 0.12 0.31 0.57 -0.51 4.44 4.93 1v31A16 PRO 51 HB2 -0.01 -0.02 0.04 -0.04 2.28 2.25 1v31A16 PRO 51 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 1v31A16 PRO 51 HG2 0.01 -0.03 0.06 -0.04 2.03 2.03 1v31A16 PRO 51 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 1v31A16 PRO 51 HD2 0.04 -0.04 0.24 -0.04 3.68 3.88 1v31A16 PRO 51 HD3 0.03 0.34 0.16 -0.04 3.65 4.14 1v31A16 SER 52 H 0.07 0.01 -0.19 -0.55 8.46 7.81 1v31A16 SER 52 HA 0.17 0.15 0.64 -0.75 4.49 4.69 1v31A16 SER 52 HB2 -0.00 0.03 0.11 -0.04 3.95 4.05 1v31A16 SER 52 HB3 -0.18 -0.06 -0.03 -0.04 3.93 3.62 1v31A16 PHE 53 H 0.11 -0.01 -0.21 -0.55 8.34 7.69 1v31A16 PHE 53 HA -0.55 0.23 0.80 -0.75 4.62 4.34 1v31A16 PHE 53 HB2 -0.16 -0.07 0.02 -0.04 3.15 2.90 1v31A16 PHE 53 HB3 -0.27 0.04 -0.06 -0.04 3.06 2.73 1v31A16 PHE 53 HD2 -0.33 0.04 -0.20 -0.04 7.28 6.75 1v31A16 PHE 53 HE2 -0.20 0.05 -0.16 -0.04 7.38 7.04 1v31A16 PHE 53 HZ -0.14 0.03 -0.08 -0.04 7.32 7.09 1v31A16 PHE 54 H -0.57 0.28 0.28 -0.55 8.34 7.78 1v31A16 PHE 54 HA -0.10 0.01 0.61 -0.75 4.62 4.38 1v31A16 PHE 54 HB2 -0.19 0.06 -0.26 -0.04 3.15 2.72 1v31A16 PHE 54 HB3 -0.67 0.08 -0.23 -0.04 3.06 2.20 1v31A16 PHE 54 HD2 -1.06 0.21 -0.44 -0.04 7.28 5.95 1v31A16 PHE 54 HE2 -0.30 0.01 -0.34 -0.04 7.38 6.71 1v31A16 PHE 54 HZ -0.44 -0.07 -0.16 -0.04 7.32 6.61 1v31A16 ASN 55 H 0.11 1.04 0.16 -0.55 8.53 9.29 1v31A16 ASN 55 HA 0.02 -0.03 0.55 -0.75 4.76 4.55 1v31A16 ASN 55 HB2 0.05 0.15 0.30 -0.04 2.88 3.33 1v31A16 ASN 55 HB3 0.03 0.03 0.16 -0.04 2.79 2.98 1v31A16 ASN 55 HD21 -0.02 -0.08 0.04 -0.04 7.03 6.93 1v31A16 ASN 55 HD22 -0.01 -0.02 0.08 -0.04 7.74 7.76 1v31A16 CYS 56 H 0.06 0.34 0.39 -0.55 8.50 8.75 1v31A16 CYS 56 HA 0.23 0.07 0.66 -0.75 4.58 4.79 1v31A16 CYS 56 HB2 0.18 -0.28 0.02 -0.04 2.97 2.84 1v31A16 CYS 56 HB3 0.11 0.22 -0.09 -0.04 2.97 3.17 1v31A16 ASP 57 H 0.15 0.00 0.17 -0.55 8.40 8.17 1v31A16 ASP 57 HA 0.06 0.35 0.77 -0.75 4.63 5.07 1v31A16 ASP 57 HB2 0.13 -0.03 0.02 -0.04 2.71 2.80 1v31A16 ASP 57 HB3 0.10 -0.27 0.22 -0.04 2.70 2.72 1v31A16 ALA 58 H 0.06 0.29 0.18 -0.55 8.40 8.39 1v31A16 ALA 58 HA 0.05 0.16 0.57 -0.75 4.34 4.36 1v31A16 ALA 58 HB3 0.04 0.05 0.10 -0.04 1.41 1.56 1v31A16 ALA 59 H 0.10 -0.09 -0.21 -0.55 8.40 7.66 1v31A16 ALA 59 HA 0.03 0.26 0.85 -0.75 4.34 4.73 1v31A16 ALA 59 HB3 0.07 0.06 -0.06 -0.04 1.41 1.44 1v31A16 LEU 60 H 0.15 -0.06 -0.07 -0.55 8.37 7.85 1v31A16 LEU 60 HA 0.11 0.16 0.41 -0.75 4.35 4.28 1v31A16 LEU 60 HB2 0.23 -0.17 0.15 -0.04 1.64 1.80 1v31A16 LEU 60 HB3 0.41 0.08 0.02 -0.04 1.64 2.11 1v31A16 LEU 60 HG 0.40 0.00 -0.03 -0.04 1.64 1.96 1v31A16 LEU 60 HD13 0.14 0.04 -0.04 -0.04 0.93 1.03 1v31A16 LEU 60 HD23 0.36 0.00 -0.01 -0.04 0.89 1.20 1v31A16 GLN 61 H 0.12 0.24 -0.38 -0.55 8.47 7.90 1v31A16 GLN 61 HA 0.18 -0.12 0.41 -0.75 4.36 4.08 1v31A16 GLN 61 HB2 0.08 0.19 0.12 -0.04 2.15 2.50 1v31A16 GLN 61 HB3 0.07 0.07 -0.12 -0.04 2.02 2.00 1v31A16 GLN 61 HG2 0.12 -0.07 -0.19 -0.04 2.40 2.22 1v31A16 GLN 61 HG3 0.08 0.10 -0.08 -0.04 2.39 2.44 1v31A16 GLN 61 HE21 0.05 -0.04 -0.39 -0.04 6.97 6.55 1v31A16 GLN 61 HE22 0.04 0.06 -0.17 -0.04 7.69 7.57 1v31A16 LYS 62 H 0.05 0.17 -0.30 -0.55 8.42 7.78 1v31A16 LYS 62 HA 0.05 0.06 0.17 -0.75 4.32 3.84 1v31A16 LYS 62 HB2 0.01 0.05 0.02 -0.04 1.87 1.90 1v31A16 LYS 62 HB3 0.01 -0.04 -0.07 -0.04 1.79 1.64 1v31A16 LYS 62 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 1v31A16 LYS 62 HG3 0.03 0.09 0.05 -0.04 1.46 1.59 1v31A16 LYS 62 HD2 0.02 0.02 0.01 -0.04 1.69 1.69 1v31A16 LYS 62 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 1v31A16 LYS 62 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 1v31A16 LYS 62 HE3 0.03 0.02 0.00 -0.04 2.99 2.99 1v31A16 VAL 63 H -0.05 -0.02 -1.27 -0.55 8.24 6.36 1v31A16 VAL 63 HA -0.17 0.02 0.50 -0.75 4.13 3.73 1v31A16 VAL 63 HB -0.49 0.11 0.09 -0.04 2.12 1.79 1v31A16 VAL 63 HG13 -1.11 -0.02 -0.14 -0.04 0.97 -0.34 1v31A16 VAL 63 HG23 -0.38 0.02 -0.14 -0.04 0.95 0.40 1v31A16 PHE 64 H -0.03 0.49 0.17 -0.55 8.34 8.42 1v31A16 PHE 64 HA 0.14 0.11 0.61 -0.75 4.62 4.73 1v31A16 PHE 64 HB2 0.10 -0.13 0.22 -0.04 3.15 3.31 1v31A16 PHE 64 HB3 0.08 -0.05 0.02 -0.04 3.06 3.07 1v31A16 PHE 64 HD2 0.14 0.08 -0.02 -0.04 7.28 7.44 1v31A16 PHE 64 HE2 0.15 -0.06 -0.06 -0.04 7.38 7.37 1v31A16 PHE 64 HZ 0.17 -0.02 -0.03 -0.04 7.32 7.39 1v31A16 GLY 65 H 0.27 -0.02 0.23 -0.55 8.43 8.36 1v31A16 GLY 65 HA2 0.11 -0.09 0.16 -0.51 4.01 3.68 1v31A16 GLY 65 HA3 0.10 0.22 0.69 -0.51 4.01 4.52 1v31A16 GLU 66 H 0.18 0.04 -0.05 -0.55 8.60 8.22 1v31A16 GLU 66 HA 0.03 0.21 0.95 -0.75 4.29 4.73 1v31A16 GLU 66 HB2 -0.00 0.00 -0.02 -0.04 2.09 2.03 1v31A16 GLU 66 HB3 -0.02 0.02 0.06 -0.04 1.99 2.01 1v31A16 GLU 66 HG2 0.02 -0.00 -0.06 -0.04 2.34 2.26 1v31A16 GLU 66 HG3 0.03 0.07 -0.19 -0.04 2.34 2.22 1v31A16 GLU 67 H -0.01 0.18 0.13 -0.55 8.60 8.35 1v31A16 GLU 67 HA 0.01 0.03 0.31 -0.75 4.29 3.88 1v31A16 GLU 67 HB2 -0.04 0.02 0.05 -0.04 2.09 2.07 1v31A16 GLU 67 HB3 -0.03 0.03 0.13 -0.04 1.99 2.08 1v31A16 GLU 67 HG2 -0.07 -0.03 0.12 -0.04 2.34 2.32 1v31A16 GLU 67 HG3 -0.12 0.03 -0.03 -0.04 2.34 2.18 1v31A16 LYS 68 H -0.09 0.12 -0.27 -0.55 8.42 7.62 1v31A16 LYS 68 HA -0.12 0.30 0.76 -0.75 4.32 4.50 1v31A16 LYS 68 HB2 -0.19 0.06 0.02 -0.04 1.87 1.72 1v31A16 LYS 68 HB3 -0.13 -0.01 -0.23 -0.04 1.79 1.38 1v31A16 LYS 68 HG2 -0.27 -0.05 -0.12 -0.04 1.46 0.99 1v31A16 LYS 68 HG3 -0.35 -0.03 -0.18 -0.04 1.46 0.86 1v31A16 LYS 68 HD2 -0.53 -0.02 -0.14 -0.04 1.69 0.96 1v31A16 LYS 68 HD3 -0.43 0.01 -0.12 -0.04 1.68 1.10 1v31A16 LYS 68 HE2 -1.49 -0.01 -0.16 -0.04 2.99 1.29 1v31A16 LYS 68 HE3 -2.80 -0.04 -0.13 -0.04 2.99 -0.02 1v31A16 LEU 69 H -0.93 0.48 0.26 -0.55 8.37 7.63 1v31A16 LEU 69 HA -0.11 0.12 0.70 -0.75 4.35 4.30 1v31A16 LEU 69 HB2 -0.57 0.02 -0.27 -0.04 1.64 0.78 1v31A16 LEU 69 HB3 -0.75 0.08 -0.08 -0.04 1.64 0.85 1v31A16 LEU 69 HG -0.23 0.01 0.11 -0.04 1.64 1.50 1v31A16 LEU 69 HD13 -0.50 0.02 -0.08 -0.04 0.93 0.33 1v31A16 LEU 69 HD23 -0.28 0.04 -0.11 -0.04 0.89 0.50 1v31A16 LYS 70 H -0.60 0.09 0.14 -0.55 8.42 7.50 1v31A16 LYS 70 HA -1.13 0.27 0.60 -0.75 4.32 3.31 1v31A16 LYS 70 HB2 -0.40 -0.25 0.14 -0.04 1.87 1.31 1v31A16 LYS 70 HB3 -0.55 0.02 0.11 -0.04 1.79 1.32 1v31A16 LYS 70 HG2 -2.72 0.06 -0.10 -0.04 1.46 -1.34 1v31A16 LYS 70 HG3 -1.04 -0.01 0.02 -0.04 1.46 0.40 1v31A16 LYS 70 HD2 -0.27 -0.06 0.02 -0.04 1.69 1.34 1v31A16 LYS 70 HD3 -0.32 0.05 -0.02 -0.04 1.68 1.35 1v31A16 LYS 70 HE2 0.17 0.04 -0.02 -0.04 2.99 3.13 1v31A16 LYS 70 HE3 -0.07 -0.00 0.01 -0.04 2.99 2.88 1v31A16 PHE 71 H -0.21 0.58 0.35 -0.55 8.34 8.50 1v31A16 PHE 71 HA 0.08 0.12 0.52 -0.75 4.62 4.59 1v31A16 PHE 71 HB2 -0.44 -0.02 0.28 -0.04 3.15 2.94 1v31A16 PHE 71 HB3 -1.25 -0.05 0.08 -0.04 3.06 1.80 1v31A16 PHE 71 HD2 -0.59 -0.09 0.17 -0.04 7.28 6.72 1v31A16 PHE 71 HE2 -0.13 0.08 0.02 -0.04 7.38 7.31 1v31A16 PHE 71 HZ -0.05 -0.09 0.01 -0.04 7.32 7.15 1v31A16 THR 72 H -0.03 -0.04 -0.16 -0.55 8.28 7.50 1v31A16 THR 72 HA 0.38 0.26 0.84 -0.75 4.39 5.11 1v31A16 THR 72 HB 0.08 0.05 -0.00 -0.04 4.32 4.41 1v31A16 THR 72 HG23 0.08 0.02 -0.06 -0.04 1.22 1.22 1v31A16 MET 73 H -0.06 -0.01 -0.10 -0.55 8.47 7.74 1v31A16 MET 73 HA 0.02 0.11 0.38 -0.75 4.52 4.27 1v31A16 MET 73 HB2 -0.17 -0.02 0.08 -0.04 2.15 1.99 1v31A16 MET 73 HB3 -0.06 0.12 -0.02 -0.04 2.03 2.03 1v31A16 MET 73 HG2 -0.14 -0.10 0.06 -0.04 2.63 2.41 1v31A16 MET 73 HG3 -0.20 0.01 0.06 -0.04 2.56 2.38 1v31A16 MET 73 HE3 -0.03 0.02 0.00 -0.04 2.10 2.05 1v31A16 VAL 74 H 0.16 0.26 -0.54 -0.55 8.24 7.57 1v31A16 VAL 74 HA 0.28 0.03 0.25 -0.75 4.13 3.93 1v31A16 VAL 74 HB 0.48 0.12 -0.09 -0.04 2.12 2.59 1v31A16 VAL 74 HG13 0.38 0.00 -0.06 -0.04 0.97 1.25 1v31A16 VAL 74 HG23 0.37 0.03 0.00 -0.04 0.95 1.32 1v31A16 SER 75 H 0.18 0.40 -0.71 -0.55 8.46 7.78 1v31A16 SER 75 HA 0.08 0.05 0.49 -0.75 4.49 4.35 1v31A16 SER 75 HB2 0.05 -0.02 0.04 -0.04 3.95 3.98 1v31A16 SER 75 HB3 0.10 -0.01 0.10 -0.04 3.93 4.08 1v31A16 GLN 76 H 0.07 0.24 -0.01 -0.55 8.47 8.22 1v31A16 GLN 76 HA 0.03 0.14 0.68 -0.75 4.36 4.45 1v31A16 GLN 76 HB2 0.01 0.02 0.19 -0.04 2.15 2.33 1v31A16 GLN 76 HB3 0.03 -0.04 0.09 -0.04 2.02 2.06 1v31A16 GLN 76 HG2 0.03 0.08 0.16 -0.04 2.40 2.63 1v31A16 GLN 76 HG3 0.00 0.02 0.04 -0.04 2.39 2.40 1v31A16 GLN 76 HE21 -0.01 0.04 0.05 -0.04 6.97 7.01 1v31A16 GLN 76 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.65 1v31A16 LYS 77 H 0.13 0.09 -0.90 -0.55 8.42 7.18 1v31A16 LYS 77 HA 0.05 0.21 0.82 -0.75 4.32 4.64 1v31A16 LYS 77 HB2 0.42 -0.07 -0.05 -0.04 1.87 2.13 1v31A16 LYS 77 HB3 0.57 0.01 -0.06 -0.04 1.79 2.27 1v31A16 LYS 77 HG2 0.05 0.16 -0.78 -0.04 1.46 0.86 1v31A16 LYS 77 HG3 0.03 -0.19 -0.43 -0.04 1.46 0.83 1v31A16 LYS 77 HD2 0.20 -0.02 -0.05 -0.04 1.69 1.79 1v31A16 LYS 77 HD3 0.05 0.10 0.03 -0.04 1.68 1.81 1v31A16 LYS 77 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1v31A16 LYS 77 HE3 -0.06 -0.10 -0.05 -0.04 2.99 2.74 1v31A16 ILE 78 H 0.24 0.80 0.24 -0.55 8.25 8.98 1v31A16 ILE 78 HA 0.19 0.07 0.50 -0.75 4.18 4.18 1v31A16 ILE 78 HB 0.05 -0.06 0.07 -0.04 1.89 1.90 1v31A16 ILE 78 HG12 0.12 -0.02 0.02 -0.04 1.49 1.57 1v31A16 ILE 78 HG13 0.07 -0.05 0.27 -0.04 1.21 1.46 1v31A16 ILE 78 HG23 0.21 0.02 0.05 -0.04 0.93 1.17 1v31A16 ILE 78 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.70 1v31A16 SER 79 H 0.05 0.24 -0.12 -0.55 8.46 8.08 1v31A16 SER 79 HA -0.16 0.01 0.33 -0.75 4.49 3.93 1v31A16 SER 79 HB2 -0.06 0.01 0.04 -0.04 3.95 3.91 1v31A16 SER 79 HB3 -0.04 0.17 0.21 -0.04 3.93 4.22 1v31A16 HIS 80 H 0.14 0.22 -0.74 -0.55 8.41 7.48 1v31A16 HIS 80 HA -0.08 0.06 0.38 -0.75 4.63 4.24 1v31A16 HIS 80 HB2 -0.09 0.26 0.11 -0.04 3.26 3.51 1v31A16 HIS 80 HB3 -0.26 0.00 -0.04 -0.04 3.20 2.86 1v31A16 HIS 80 HD2 -0.08 0.01 0.02 -0.04 6.97 6.87 1v31A16 HIS 80 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.63 1v31A16 HIS 81 H 0.08 0.24 -0.07 -0.55 8.41 8.11 1v31A16 HIS 81 HA -0.01 0.05 0.50 -0.75 4.63 4.41 1v31A16 HIS 81 HB2 -0.06 0.06 0.17 -0.04 3.26 3.39 1v31A16 HIS 81 HB3 -0.05 -0.21 0.08 -0.04 3.20 2.97 1v31A16 HIS 81 HD2 -0.15 -0.01 0.01 -0.04 6.97 6.77 1v31A16 HIS 81 HE1 -0.06 0.14 0.13 -0.04 7.75 7.92 1v31A16 LEU 82 H 0.00 0.39 -0.17 -0.55 8.37 8.04 1v31A16 LEU 82 HA 0.05 -0.04 0.26 -0.75 4.35 3.86 1v31A16 LEU 82 HB2 -0.33 0.17 0.12 -0.04 1.64 1.56 1v31A16 LEU 82 HB3 -0.56 -0.03 -0.04 -0.04 1.64 0.97 1v31A16 LEU 82 HG -0.13 0.05 -0.41 -0.04 1.64 1.11 1v31A16 LEU 82 HD13 -0.67 -0.02 -0.04 -0.04 0.93 0.15 1v31A16 LEU 82 HD23 0.01 -0.03 -0.14 -0.04 0.89 0.70 1v31A16 SER 83 H 0.13 0.26 0.24 -0.55 8.46 8.54 1v31A16 SER 83 HA 0.07 0.23 0.97 -0.75 4.49 5.00 1v31A16 SER 83 HB2 0.05 0.14 0.08 -0.04 3.95 4.18 1v31A16 SER 83 HB3 0.04 0.00 0.03 -0.04 3.93 3.97 1v31A16 PRO 84 HA 0.05 0.16 0.65 -0.51 4.44 4.79 1v31A16 PRO 84 HB2 0.01 0.07 0.07 -0.04 2.28 2.39 1v31A16 PRO 84 HB3 0.04 -0.01 0.11 -0.04 2.02 2.12 1v31A16 PRO 84 HG2 0.02 0.00 0.14 -0.04 2.03 2.15 1v31A16 PRO 84 HG3 0.03 0.01 0.11 -0.04 2.03 2.14 1v31A16 PRO 84 HD2 0.03 0.09 0.22 -0.04 3.68 3.98 1v31A16 PRO 84 HD3 0.05 0.18 0.24 -0.04 3.65 4.07 1v31A16 PRO 85 HA 0.00 0.11 0.48 -0.51 4.44 4.53 1v31A16 PRO 85 HB2 -0.03 0.07 -0.07 -0.04 2.28 2.21 1v31A16 PRO 85 HB3 -0.01 -0.05 -0.01 -0.04 2.02 1.91 1v31A16 PRO 85 HG2 -0.08 -0.04 -0.07 -0.04 2.03 1.80 1v31A16 PRO 85 HG3 -0.08 -0.03 -0.34 -0.04 2.03 1.53 1v31A16 PRO 85 HD2 -0.05 0.03 0.23 -0.04 3.68 3.84 1v31A16 PRO 85 HD3 -0.01 0.29 0.50 -0.04 3.65 4.39 1v31A16 PRO 86 HA -0.01 0.18 0.55 -0.51 4.44 4.64 1v31A16 PRO 86 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 1v31A16 PRO 86 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1v31A16 PRO 86 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.06 1v31A16 PRO 86 HG3 -0.01 0.03 0.07 -0.04 2.03 2.09 1v31A16 PRO 86 HD2 -0.01 0.05 0.14 -0.04 3.68 3.81 1v31A16 PRO 86 HD3 -0.01 0.13 0.19 -0.04 3.65 3.93 1v31A16 PRO 87 HA -0.02 0.03 0.48 -0.51 4.44 4.42 1v31A16 PRO 87 HB2 -0.02 -0.03 -0.08 -0.04 2.28 2.11 1v31A16 PRO 87 HB3 -0.02 0.02 0.01 -0.04 2.02 1.99 1v31A16 PRO 87 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.03 1v31A16 PRO 87 HG3 -0.01 0.05 0.06 -0.04 2.03 2.08 1v31A16 PRO 87 HD2 -0.01 0.04 0.20 -0.04 3.68 3.87 1v31A16 PRO 87 HD3 -0.01 0.46 0.36 -0.04 3.65 4.42 1v31A16 SER 88 H -0.02 0.15 0.12 -0.55 8.46 8.17 1v31A16 SER 88 HA -0.01 0.12 0.52 -0.75 4.49 4.36 1v31A16 SER 88 HB2 -0.02 0.02 0.17 -0.04 3.95 4.08 1v31A16 SER 88 HB3 -0.02 -0.02 0.22 -0.04 3.93 4.08 1v31A16 GLY 89 H -0.01 0.57 0.28 -0.55 8.43 8.73 1v31A16 GLY 89 HA2 -0.01 0.08 0.46 -0.51 4.01 4.03 1v31A16 GLY 89 HA3 -0.01 -0.00 0.19 -0.51 4.01 3.67 1v31A16 PRO 90 HA -0.01 0.12 0.55 -0.51 4.44 4.60 1v31A16 PRO 90 HB2 -0.01 0.01 0.16 -0.04 2.28 2.40 1v31A16 PRO 90 HB3 -0.01 0.02 0.09 -0.04 2.02 2.09 1v31A16 PRO 90 HG2 -0.01 0.02 0.13 -0.04 2.03 2.13 1v31A16 PRO 90 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 1v31A16 PRO 90 HD2 -0.01 0.08 0.13 -0.04 3.68 3.84 1v31A16 PRO 90 HD3 -0.01 0.13 0.18 -0.04 3.65 3.91 1v31A16 SER 91 H -0.01 0.55 0.33 -0.55 8.46 8.79 1v31A16 SER 91 HA -0.01 0.06 0.65 -0.75 4.49 4.44 1v31A16 SER 91 HB2 -0.01 -0.02 -0.33 -0.04 3.95 3.55 1v31A16 SER 91 HB3 -0.01 0.03 -0.09 -0.04 3.93 3.83 1v31A16 SER 92 H -0.00 0.08 0.07 -0.55 8.46 8.07 1v31A16 SER 92 HA -0.00 -0.05 0.42 -0.75 4.49 4.10 1v31A16 SER 92 HB2 -0.00 0.09 -0.38 -0.04 3.95 3.62 1v31A16 SER 92 HB3 -0.00 0.03 0.14 -0.04 3.93 4.05 1v31A16 GLY 93 H -0.00 0.11 0.03 -0.55 8.43 8.01 1v31A16 GLY 93 HA2 -0.00 0.02 0.18 -0.51 4.01 3.70 1v31A16 GLY 93 HA3 -0.00 0.16 0.27 -0.51 4.01 3.92