============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 3 0.840 -15.667 -9.973 3.296 -99.200 -91.000 HIS 15 0.900 -12.264 -0.522 -1.612 -99.200 -91.000 HIS 24 0.900 -4.885 7.196 -0.358 -99.200 -91.000 TYR 44 0.840 0.335 -10.244 -11.587 -99.200 -91.000 TYR 45 0.840 0.302 -8.478 -4.059 -99.200 -91.000 PHE 87 1.000 3.344 3.738 -8.267 -99.200 -91.000 PHE 93 1.000 -0.712 -16.037 -5.821 -99.200 -91.000 TYR 95 0.840 5.921 -15.264 -14.608 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x37A6 ALA 1 H -0.08 0.00 0.04 -0.55 8.40 7.81 1x37A6 ALA 1 HA -0.14 -0.12 0.18 -0.75 4.34 3.51 1x37A6 ALA 1 HB3 -0.04 0.00 0.07 -0.04 1.41 1.40 1x37A6 GLY 2 H -0.28 0.06 -0.07 -0.55 8.43 7.59 1x37A6 GLY 2 HA2 -0.04 0.05 0.36 -0.51 4.01 3.86 1x37A6 GLY 2 HA3 -0.06 0.12 0.41 -0.51 4.01 3.97 1x37A6 TYR 3 H 0.06 0.19 0.08 -0.55 8.29 8.07 1x37A6 TYR 3 HA -0.01 0.03 0.62 -0.75 4.56 4.45 1x37A6 TYR 3 HB2 -0.00 0.06 0.17 -0.04 3.06 3.25 1x37A6 TYR 3 HB3 -0.00 0.02 -0.01 -0.04 2.98 2.95 1x37A6 TYR 3 HD2 -0.01 0.04 0.03 -0.04 7.15 7.17 1x37A6 TYR 3 HE2 -0.02 0.05 0.02 -0.04 6.85 6.86 1x37A6 THR 4 H 0.07 0.15 0.28 -0.55 8.28 8.23 1x37A6 THR 4 HA 0.05 0.26 0.80 -0.75 4.39 4.75 1x37A6 THR 4 HB 0.02 -0.04 0.10 -0.04 4.32 4.36 1x37A6 THR 4 HG23 0.01 0.09 -0.07 -0.04 1.22 1.21 1x37A6 GLU 5 H 0.04 0.26 0.15 -0.55 8.60 8.50 1x37A6 GLU 5 HA 0.04 0.10 0.32 -0.75 4.29 3.99 1x37A6 GLU 5 HB2 0.02 -0.03 0.16 -0.04 2.09 2.20 1x37A6 GLU 5 HB3 0.03 0.07 -0.03 -0.04 1.99 2.01 1x37A6 GLU 5 HG2 0.03 -0.01 0.07 -0.04 2.34 2.40 1x37A6 GLU 5 HG3 0.02 0.06 0.05 -0.04 2.34 2.43 1x37A6 ILE 6 H 0.03 0.08 -0.25 -0.55 8.25 7.56 1x37A6 ILE 6 HA 0.02 0.12 0.42 -0.75 4.18 3.98 1x37A6 ILE 6 HB 0.02 0.06 -0.02 -0.04 1.89 1.90 1x37A6 ILE 6 HG12 0.02 -0.03 0.05 -0.04 1.49 1.48 1x37A6 ILE 6 HG13 0.02 -0.18 0.03 -0.04 1.21 1.03 1x37A6 ILE 6 HG23 0.02 0.02 0.02 -0.04 0.93 0.95 1x37A6 ILE 6 HD13 0.01 0.04 -0.00 -0.04 0.88 0.88 1x37A6 GLU 7 H 0.04 0.03 -0.23 -0.55 8.60 7.89 1x37A6 GLU 7 HA 0.03 0.07 0.44 -0.75 4.29 4.07 1x37A6 GLU 7 HB2 0.07 -0.09 0.35 -0.04 2.09 2.37 1x37A6 GLU 7 HB3 0.07 0.02 0.08 -0.04 1.99 2.11 1x37A6 GLU 7 HG2 -0.01 0.04 0.08 -0.04 2.34 2.42 1x37A6 GLU 7 HG3 0.01 -0.03 0.09 -0.04 2.34 2.37 1x37A6 LYS 8 H 0.10 0.50 -0.02 -0.55 8.42 8.45 1x37A6 LYS 8 HA 0.04 -0.07 0.35 -0.75 4.32 3.88 1x37A6 LYS 8 HB2 0.03 0.13 0.01 -0.04 1.87 2.00 1x37A6 LYS 8 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.71 1x37A6 LYS 8 HG2 0.05 -0.10 -0.00 -0.04 1.46 1.36 1x37A6 LYS 8 HG3 0.13 0.07 -0.11 -0.04 1.46 1.51 1x37A6 LYS 8 HD2 -0.07 0.04 -0.10 -0.04 1.69 1.52 1x37A6 LYS 8 HD3 -0.12 -0.06 -0.13 -0.04 1.68 1.33 1x37A6 LYS 8 HE2 0.03 0.02 -0.18 -0.04 2.99 2.82 1x37A6 LYS 8 HE3 0.01 0.08 -0.13 -0.04 2.99 2.91 1x37A6 LEU 9 H 0.03 0.43 -0.47 -0.55 8.37 7.82 1x37A6 LEU 9 HA 0.02 -0.00 0.37 -0.75 4.35 3.99 1x37A6 LEU 9 HB2 0.03 0.20 0.15 -0.04 1.64 1.98 1x37A6 LEU 9 HB3 0.02 0.03 0.10 -0.04 1.64 1.75 1x37A6 LEU 9 HG 0.03 -0.02 0.01 -0.04 1.64 1.63 1x37A6 LEU 9 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 1x37A6 LEU 9 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.76 1x37A6 GLU 10 H 0.02 0.67 0.00 -0.55 8.60 8.76 1x37A6 GLU 10 HA 0.02 0.00 0.43 -0.75 4.29 3.99 1x37A6 GLU 10 HB2 0.02 0.08 0.28 -0.04 2.09 2.43 1x37A6 GLU 10 HB3 0.02 -0.05 0.05 -0.04 1.99 1.96 1x37A6 GLU 10 HG2 0.02 0.11 0.12 -0.04 2.34 2.55 1x37A6 GLU 10 HG3 0.01 -0.06 0.03 -0.04 2.34 2.28 1x37A6 ILE 11 H 0.01 0.52 -0.01 -0.55 8.25 8.22 1x37A6 ILE 11 HA 0.02 -0.04 0.50 -0.75 4.18 3.91 1x37A6 ILE 11 HB -0.19 -0.01 -0.01 -0.04 1.89 1.64 1x37A6 ILE 11 HG12 0.02 0.07 -0.02 -0.04 1.49 1.52 1x37A6 ILE 11 HG13 -0.02 0.09 0.20 -0.04 1.21 1.43 1x37A6 ILE 11 HG23 0.00 -0.00 0.03 -0.04 0.93 0.92 1x37A6 ILE 11 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.82 1x37A6 VAL 12 H -0.08 0.40 0.05 -0.55 8.24 8.06 1x37A6 VAL 12 HA -0.13 -0.08 0.29 -0.75 4.13 3.46 1x37A6 VAL 12 HB 0.01 0.15 0.11 -0.04 2.12 2.34 1x37A6 VAL 12 HG13 0.05 -0.03 -0.10 -0.04 0.97 0.86 1x37A6 VAL 12 HG23 -0.08 -0.08 0.08 -0.04 0.95 0.83 1x37A6 LYS 13 H 0.05 0.41 -0.67 -0.55 8.42 7.66 1x37A6 LYS 13 HA 0.06 0.02 0.64 -0.75 4.32 4.29 1x37A6 LYS 13 HB2 0.04 0.01 0.12 -0.04 1.87 1.99 1x37A6 LYS 13 HB3 0.04 0.04 0.18 -0.04 1.79 2.01 1x37A6 LYS 13 HG2 0.02 0.01 -0.07 -0.04 1.46 1.38 1x37A6 LYS 13 HG3 0.02 -0.07 0.06 -0.04 1.46 1.43 1x37A6 LYS 13 HD2 0.02 -0.09 0.00 -0.04 1.69 1.58 1x37A6 LYS 13 HD3 0.02 0.02 -0.00 -0.04 1.68 1.68 1x37A6 LYS 13 HE2 0.02 0.07 -0.05 -0.04 2.99 3.00 1x37A6 LYS 13 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.89 1x37A6 ASP 14 H 0.06 0.69 0.23 -0.55 8.40 8.83 1x37A6 ASP 14 HA 0.03 0.02 0.50 -0.75 4.63 4.43 1x37A6 ASP 14 HB2 0.06 -0.02 0.29 -0.04 2.71 3.00 1x37A6 ASP 14 HB3 0.04 -0.05 0.07 -0.04 2.70 2.72 1x37A6 HIS 15 H 0.17 0.22 0.17 -0.55 8.41 8.43 1x37A6 HIS 15 HA -0.01 -0.02 0.34 -0.75 4.63 4.18 1x37A6 HIS 15 HB2 -0.00 -0.04 0.04 -0.04 3.26 3.22 1x37A6 HIS 15 HB3 0.00 -0.04 0.07 -0.04 3.20 3.19 1x37A6 HIS 15 HD2 -0.01 -0.02 -0.11 -0.04 6.97 6.79 1x37A6 HIS 15 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.69 1x37A6 LEU 16 H 0.18 0.29 -0.80 -0.55 8.37 7.49 1x37A6 LEU 16 HA -0.59 -0.14 0.30 -0.75 4.35 3.17 1x37A6 LEU 16 HB2 0.02 0.32 0.14 -0.04 1.64 2.08 1x37A6 LEU 16 HB3 -0.08 0.00 -0.00 -0.04 1.64 1.51 1x37A6 LEU 16 HG -0.03 -0.05 0.09 -0.04 1.64 1.61 1x37A6 LEU 16 HD13 -0.14 -0.04 0.05 -0.04 0.93 0.76 1x37A6 LEU 16 HD23 0.01 -0.03 0.07 -0.04 0.89 0.91 1x37A6 LEU 17 H -0.08 0.67 -0.30 -0.55 8.37 8.11 1x37A6 LEU 17 HA -0.10 -0.02 0.48 -0.75 4.35 3.95 1x37A6 LEU 17 HB2 -0.04 0.18 0.22 -0.04 1.64 1.95 1x37A6 LEU 17 HB3 -0.05 -0.06 0.04 -0.04 1.64 1.53 1x37A6 LEU 17 HG -0.05 0.01 0.06 -0.04 1.64 1.62 1x37A6 LEU 17 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.91 1x37A6 LEU 17 HD23 -0.04 -0.02 0.03 -0.04 0.89 0.81 1x37A6 PRO 18 HA -0.05 0.04 0.36 -0.51 4.44 4.28 1x37A6 PRO 18 HB2 -0.02 0.01 -0.04 -0.04 2.28 2.19 1x37A6 PRO 18 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 1x37A6 PRO 18 HG2 -0.02 -0.02 0.16 -0.04 2.03 2.11 1x37A6 PRO 18 HG3 -0.00 -0.01 0.04 -0.04 2.03 2.02 1x37A6 PRO 18 HD2 -0.06 0.31 0.12 -0.04 3.68 4.01 1x37A6 PRO 18 HD3 -0.03 0.06 0.13 -0.04 3.65 3.76 1x37A6 LYS 19 H -0.16 0.63 -0.09 -0.55 8.42 8.26 1x37A6 LYS 19 HA -0.06 -0.02 0.33 -0.75 4.32 3.81 1x37A6 LYS 19 HB2 -0.37 0.07 -0.06 -0.04 1.87 1.47 1x37A6 LYS 19 HB3 -0.38 -0.08 0.02 -0.04 1.79 1.32 1x37A6 LYS 19 HG2 0.02 -0.02 -0.00 -0.04 1.46 1.42 1x37A6 LYS 19 HG3 0.09 -0.06 -0.06 -0.04 1.46 1.39 1x37A6 LYS 19 HD2 -0.04 0.00 -0.09 -0.04 1.69 1.52 1x37A6 LYS 19 HD3 -0.05 0.04 -0.35 -0.04 1.68 1.28 1x37A6 LYS 19 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.94 1x37A6 LYS 19 HE3 0.06 -0.04 -0.05 -0.04 2.99 2.92 1x37A6 GLN 20 H -0.30 0.30 -0.07 -0.55 8.47 7.85 1x37A6 GLN 20 HA -0.75 -0.03 0.36 -0.75 4.36 3.18 1x37A6 GLN 20 HB2 -0.37 0.12 0.14 -0.04 2.15 2.00 1x37A6 GLN 20 HB3 -0.86 -0.05 0.01 -0.04 2.02 1.08 1x37A6 GLN 20 HG2 -0.32 0.07 0.16 -0.04 2.40 2.27 1x37A6 GLN 20 HG3 -0.26 -0.02 0.05 -0.04 2.39 2.11 1x37A6 GLN 20 HE21 -0.15 -0.00 -0.05 -0.04 6.97 6.72 1x37A6 GLN 20 HE22 -0.04 0.01 -0.10 -0.04 7.69 7.52 1x37A6 ILE 21 H -0.21 0.49 -0.14 -0.55 8.25 7.84 1x37A6 ILE 21 HA -0.08 -0.04 0.32 -0.75 4.18 3.62 1x37A6 ILE 21 HB -0.08 0.10 0.17 -0.04 1.89 2.03 1x37A6 ILE 21 HG12 -0.11 0.09 0.16 -0.04 1.49 1.58 1x37A6 ILE 21 HG13 -0.06 -0.10 -0.00 -0.04 1.21 1.00 1x37A6 ILE 21 HG23 -0.03 -0.03 -0.08 -0.04 0.93 0.75 1x37A6 ILE 21 HD13 -0.05 -0.02 0.05 -0.04 0.88 0.81 1x37A6 LYS 22 H -0.06 0.64 -0.42 -0.55 8.42 8.02 1x37A6 LYS 22 HA 0.01 0.03 0.51 -0.75 4.32 4.11 1x37A6 LYS 22 HB2 -0.01 0.08 0.16 -0.04 1.87 2.05 1x37A6 LYS 22 HB3 0.01 -0.10 0.30 -0.04 1.79 1.96 1x37A6 LYS 22 HG2 0.02 0.01 -0.16 -0.04 1.46 1.28 1x37A6 LYS 22 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 1x37A6 LYS 22 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1x37A6 LYS 22 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1x37A6 LYS 22 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1x37A6 LYS 22 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 1x37A6 GLU 23 H 0.07 0.27 0.16 -0.55 8.60 8.56 1x37A6 GLU 23 HA 0.04 -0.01 0.36 -0.75 4.29 3.93 1x37A6 GLU 23 HB2 0.09 -0.04 0.16 -0.04 2.09 2.25 1x37A6 GLU 23 HB3 0.31 0.02 0.09 -0.04 1.99 2.37 1x37A6 GLU 23 HG2 -0.03 -0.03 0.00 -0.04 2.34 2.24 1x37A6 GLU 23 HG3 -0.09 0.05 -0.03 -0.04 2.34 2.23 1x37A6 HIS 24 H 0.50 0.50 -0.46 -0.55 8.41 8.40 1x37A6 HIS 24 HA -0.04 0.02 0.57 -0.75 4.63 4.43 1x37A6 HIS 24 HB2 -0.05 0.06 -0.13 -0.04 3.26 3.11 1x37A6 HIS 24 HB3 -0.05 -0.06 -0.05 -0.04 3.20 3.00 1x37A6 HIS 24 HD2 -0.08 0.02 -0.22 -0.04 6.97 6.64 1x37A6 HIS 24 HE1 -0.05 -0.05 0.03 -0.04 7.75 7.63 1x37A6 GLY 25 H 0.08 0.19 -0.34 -0.55 8.43 7.81 1x37A6 GLY 25 HA2 0.02 -0.15 0.39 -0.51 4.01 3.77 1x37A6 GLY 25 HA3 0.02 -0.05 0.48 -0.51 4.01 3.95 1x37A6 LEU 26 H 0.02 0.30 -0.65 -0.55 8.37 7.49 1x37A6 LEU 26 HA -0.00 -0.11 0.29 -0.75 4.35 3.77 1x37A6 LEU 26 HB2 -0.01 0.23 0.10 -0.04 1.64 1.91 1x37A6 LEU 26 HB3 -0.02 -0.06 -0.03 -0.04 1.64 1.49 1x37A6 LEU 26 HG -0.01 -0.06 0.06 -0.04 1.64 1.59 1x37A6 LEU 26 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 1x37A6 LEU 26 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.85 1x37A6 LYS 27 H 0.00 0.66 -0.34 -0.55 8.42 8.19 1x37A6 LYS 27 HA -0.00 0.02 0.85 -0.75 4.32 4.43 1x37A6 LYS 27 HB2 -0.00 0.05 0.03 -0.04 1.87 1.91 1x37A6 LYS 27 HB3 -0.01 -0.08 0.10 -0.04 1.79 1.76 1x37A6 LYS 27 HG2 -0.02 0.06 0.03 -0.04 1.46 1.49 1x37A6 LYS 27 HG3 -0.02 -0.03 0.00 -0.04 1.46 1.36 1x37A6 LYS 27 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1x37A6 LYS 27 HD3 -0.01 0.03 -0.58 -0.04 1.68 1.08 1x37A6 LYS 27 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.87 1x37A6 LYS 27 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1x37A6 LYS 28 H -0.00 0.02 0.14 -0.55 8.42 8.03 1x37A6 LYS 28 HA -0.00 -0.01 0.35 -0.75 4.32 3.91 1x37A6 LYS 28 HB2 -0.00 -0.03 0.03 -0.04 1.87 1.83 1x37A6 LYS 28 HB3 -0.00 -0.01 0.14 -0.04 1.79 1.88 1x37A6 LYS 28 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.42 1x37A6 LYS 28 HG3 0.00 0.04 -0.22 -0.04 1.46 1.24 1x37A6 LYS 28 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1x37A6 LYS 28 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.66 1x37A6 LYS 28 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1x37A6 LYS 28 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 1x37A6 SER 29 H -0.00 0.03 0.17 -0.55 8.46 8.12 1x37A6 SER 29 HA -0.00 0.06 0.41 -0.75 4.49 4.20 1x37A6 SER 29 HB2 -0.01 -0.05 0.22 -0.04 3.95 4.07 1x37A6 SER 29 HB3 -0.01 -0.00 0.14 -0.04 3.93 4.01 1x37A6 ASN 30 H 0.01 0.21 0.16 -0.55 8.53 8.36 1x37A6 ASN 30 HA -0.00 -0.00 0.91 -0.75 4.76 4.91 1x37A6 ASN 30 HB2 0.00 0.22 0.01 -0.04 2.88 3.08 1x37A6 ASN 30 HB3 0.01 -0.05 0.15 -0.04 2.79 2.86 1x37A6 ASN 30 HD21 0.00 -0.16 0.12 -0.04 7.03 6.95 1x37A6 ASN 30 HD22 0.01 0.17 0.04 -0.04 7.74 7.91 1x37A6 LEU 31 H -0.02 0.23 -0.21 -0.55 8.37 7.83 1x37A6 LEU 31 HA -0.04 0.18 0.55 -0.75 4.35 4.29 1x37A6 LEU 31 HB2 -0.09 -0.06 -0.02 -0.04 1.64 1.43 1x37A6 LEU 31 HB3 -0.01 0.18 -0.25 -0.04 1.64 1.52 1x37A6 LEU 31 HG -0.08 -0.02 -0.14 -0.04 1.64 1.36 1x37A6 LEU 31 HD13 -0.24 0.01 -0.25 -0.04 0.93 0.40 1x37A6 LEU 31 HD23 -0.01 0.03 -0.18 -0.04 0.89 0.69 1x37A6 GLN 32 H -0.04 0.44 0.02 -0.55 8.47 8.34 1x37A6 GLN 32 HA -0.04 0.12 0.58 -0.75 4.36 4.27 1x37A6 GLN 32 HB2 -0.01 0.03 -0.63 -0.04 2.15 1.50 1x37A6 GLN 32 HB3 -0.01 -0.10 -0.01 -0.04 2.02 1.86 1x37A6 GLN 32 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.36 1x37A6 GLN 32 HG3 -0.02 0.13 -0.25 -0.04 2.39 2.22 1x37A6 GLN 32 HE21 -0.00 -0.01 -0.05 -0.04 6.97 6.87 1x37A6 GLN 32 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 1x37A6 LEU 33 H -0.06 0.21 0.04 -0.55 8.37 8.01 1x37A6 LEU 33 HA -0.02 0.03 0.84 -0.75 4.35 4.44 1x37A6 LEU 33 HB2 -0.07 0.04 0.15 -0.04 1.64 1.72 1x37A6 LEU 33 HB3 -0.04 0.03 0.02 -0.04 1.64 1.61 1x37A6 LEU 33 HG -0.05 -0.01 -0.01 -0.04 1.64 1.52 1x37A6 LEU 33 HD13 -0.10 0.01 -0.13 -0.04 0.93 0.67 1x37A6 LEU 33 HD23 -0.10 0.01 -0.03 -0.04 0.89 0.73 1x37A6 ARG 34 H -0.00 0.24 0.25 -0.55 8.46 8.39 1x37A6 ARG 34 HA -0.01 0.21 0.51 -0.75 4.34 4.30 1x37A6 ARG 34 HB2 0.01 -0.18 0.15 -0.04 1.90 1.83 1x37A6 ARG 34 HB3 0.00 -0.08 0.23 -0.04 1.80 1.91 1x37A6 ARG 34 HG2 0.00 0.09 -0.03 -0.04 1.67 1.68 1x37A6 ARG 34 HG3 0.01 0.18 0.13 -0.04 1.67 1.94 1x37A6 ARG 34 HD2 0.01 -0.11 0.06 -0.04 3.22 3.14 1x37A6 ARG 34 HD3 0.01 0.03 0.04 -0.04 3.22 3.25 1x37A6 ASP 35 H 0.00 0.15 0.19 -0.55 8.40 8.20 1x37A6 ASP 35 HA 0.01 0.22 0.58 -0.75 4.63 4.69 1x37A6 ASP 35 HB2 0.01 -0.05 0.17 -0.04 2.71 2.80 1x37A6 ASP 35 HB3 0.02 0.04 0.03 -0.04 2.70 2.74 1x37A6 GLN 36 H 0.01 0.08 0.05 -0.55 8.47 8.07 1x37A6 GLN 36 HA 0.03 0.12 0.40 -0.75 4.36 4.14 1x37A6 GLN 36 HB2 0.01 -0.07 0.08 -0.04 2.15 2.14 1x37A6 GLN 36 HB3 0.02 0.07 0.05 -0.04 2.02 2.12 1x37A6 GLN 36 HG2 0.02 0.08 0.05 -0.04 2.40 2.50 1x37A6 GLN 36 HG3 0.01 -0.08 0.13 -0.04 2.39 2.41 1x37A6 GLN 36 HE21 0.02 0.03 0.02 -0.04 6.97 6.99 1x37A6 GLN 36 HE22 0.01 0.04 0.02 -0.04 7.69 7.73 1x37A6 ALA 37 H 0.01 0.02 -0.40 -0.55 8.40 7.48 1x37A6 ALA 37 HA -0.00 0.03 0.16 -0.75 4.34 3.78 1x37A6 ALA 37 HB3 0.01 0.06 -0.12 -0.04 1.41 1.32 1x37A6 ILE 38 H 0.00 0.28 -0.34 -0.55 8.25 7.64 1x37A6 ILE 38 HA -0.01 0.02 0.36 -0.75 4.18 3.80 1x37A6 ILE 38 HB 0.01 0.02 0.15 -0.04 1.89 2.03 1x37A6 ILE 38 HG12 -0.02 -0.05 0.03 -0.04 1.49 1.41 1x37A6 ILE 38 HG13 -0.01 0.10 0.07 -0.04 1.21 1.32 1x37A6 ILE 38 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 1x37A6 ILE 38 HD13 -0.00 0.01 0.06 -0.04 0.88 0.90 1x37A6 LEU 39 H 0.03 0.50 -0.06 -0.55 8.37 8.28 1x37A6 LEU 39 HA 0.05 -0.03 0.30 -0.75 4.35 3.92 1x37A6 LEU 39 HB2 0.04 0.01 0.14 -0.04 1.64 1.79 1x37A6 LEU 39 HB3 0.06 -0.01 -0.01 -0.04 1.64 1.64 1x37A6 LEU 39 HG 0.03 0.13 0.12 -0.04 1.64 1.88 1x37A6 LEU 39 HD13 0.03 -0.04 -0.11 -0.04 0.93 0.77 1x37A6 LEU 39 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 1x37A6 ASP 40 H 0.04 0.56 -0.20 -0.55 8.40 8.25 1x37A6 ASP 40 HA 0.15 -0.02 0.33 -0.75 4.63 4.33 1x37A6 ASP 40 HB2 -0.04 0.09 0.14 -0.04 2.71 2.86 1x37A6 ASP 40 HB3 -0.16 0.00 0.03 -0.04 2.70 2.53 1x37A6 ILE 41 H -0.00 0.50 -0.20 -0.55 8.25 8.00 1x37A6 ILE 41 HA 0.01 0.01 0.36 -0.75 4.18 3.81 1x37A6 ILE 41 HB -0.03 0.12 0.28 -0.04 1.89 2.22 1x37A6 ILE 41 HG12 -0.06 -0.02 0.02 -0.04 1.49 1.40 1x37A6 ILE 41 HG13 -0.04 0.15 0.10 -0.04 1.21 1.38 1x37A6 ILE 41 HG23 -0.22 -0.03 -0.07 -0.04 0.93 0.58 1x37A6 ILE 41 HD13 -0.05 -0.04 -0.07 -0.04 0.88 0.68 1x37A6 ILE 42 H 0.03 0.32 0.07 -0.55 8.25 8.11 1x37A6 ILE 42 HA 0.10 -0.12 0.43 -0.75 4.18 3.83 1x37A6 ILE 42 HB 0.07 0.08 0.08 -0.04 1.89 2.08 1x37A6 ILE 42 HG12 0.02 -0.05 0.02 -0.04 1.49 1.44 1x37A6 ILE 42 HG13 -0.01 -0.04 0.09 -0.04 1.21 1.20 1x37A6 ILE 42 HG23 0.08 -0.02 -0.07 -0.04 0.93 0.88 1x37A6 ILE 42 HD13 0.02 0.06 -0.02 -0.04 0.88 0.90 1x37A6 ARG 43 H 0.15 0.60 -0.27 -0.55 8.46 8.39 1x37A6 ARG 43 HA 0.17 -0.09 0.29 -0.75 4.34 3.96 1x37A6 ARG 43 HB2 0.29 0.16 0.13 -0.04 1.90 2.43 1x37A6 ARG 43 HB3 0.22 -0.08 -0.03 -0.04 1.80 1.87 1x37A6 ARG 43 HG2 0.12 -0.07 0.06 -0.04 1.67 1.73 1x37A6 ARG 43 HG3 0.12 -0.17 -0.25 -0.04 1.67 1.33 1x37A6 ARG 43 HD2 0.10 -0.03 -0.04 -0.04 3.22 3.21 1x37A6 ARG 43 HD3 0.10 0.02 0.01 -0.04 3.22 3.32 1x37A6 TYR 44 H 0.47 0.69 -0.22 -0.55 8.29 8.67 1x37A6 TYR 44 HA 0.10 0.01 0.60 -0.75 4.56 4.52 1x37A6 TYR 44 HB2 0.20 0.20 0.25 -0.04 3.06 3.66 1x37A6 TYR 44 HB3 -0.12 -0.18 0.06 -0.04 2.98 2.70 1x37A6 TYR 44 HD2 0.04 0.01 0.02 -0.04 7.15 7.18 1x37A6 TYR 44 HE2 0.09 -0.06 -0.01 -0.04 6.85 6.83 1x37A6 TYR 45 H 0.47 0.44 0.04 -0.55 8.29 8.69 1x37A6 TYR 45 HA -0.31 0.03 0.65 -0.75 4.56 4.17 1x37A6 TYR 45 HB2 0.01 -0.05 0.20 -0.04 3.06 3.18 1x37A6 TYR 45 HB3 -0.03 -0.11 0.06 -0.04 2.98 2.86 1x37A6 TYR 45 HD2 -0.01 0.10 0.00 -0.04 7.15 7.21 1x37A6 TYR 45 HE2 -0.03 0.03 -0.06 -0.04 6.85 6.75 1x37A6 THR 46 H 0.24 0.10 0.25 -0.55 8.28 8.32 1x37A6 THR 46 HA 0.14 -0.11 0.31 -0.75 4.39 3.98 1x37A6 THR 46 HB 0.33 0.08 -0.08 -0.04 4.32 4.61 1x37A6 THR 46 HG23 0.09 -0.06 0.03 -0.04 1.22 1.25 1x37A6 ARG 47 H 0.19 -0.21 -1.20 -0.55 8.46 6.69 1x37A6 ARG 47 HA 0.16 0.11 0.56 -0.75 4.34 4.42 1x37A6 ARG 47 HB2 0.09 -0.13 0.08 -0.04 1.90 1.90 1x37A6 ARG 47 HB3 0.13 0.11 0.07 -0.04 1.80 2.07 1x37A6 ARG 47 HG2 0.06 0.04 -0.00 -0.04 1.67 1.73 1x37A6 ARG 47 HG3 0.15 -0.08 -0.12 -0.04 1.67 1.58 1x37A6 ARG 47 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 1x37A6 ARG 47 HD3 0.18 0.02 -0.05 -0.04 3.22 3.33 1x37A6 GLU 48 H 0.06 0.10 0.07 -0.55 8.60 8.29 1x37A6 GLU 48 HA 0.02 -0.04 0.39 -0.75 4.29 3.91 1x37A6 GLU 48 HB2 0.04 0.05 -0.52 -0.04 2.09 1.62 1x37A6 GLU 48 HB3 0.00 -0.06 0.06 -0.04 1.99 1.96 1x37A6 GLU 48 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.25 1x37A6 GLU 48 HG3 0.01 -0.01 -0.00 -0.04 2.34 2.29 1x37A6 ALA 49 H 0.01 0.12 0.04 -0.55 8.40 8.02 1x37A6 ALA 49 HA -0.01 0.19 0.52 -0.75 4.34 4.28 1x37A6 ALA 49 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 1x37A6 GLY 50 H -0.08 0.69 -0.12 -0.55 8.43 8.38 1x37A6 GLY 50 HA2 -0.33 0.02 0.43 -0.51 4.01 3.62 1x37A6 GLY 50 HA3 -0.12 0.04 0.27 -0.51 4.01 3.68 1x37A6 VAL 51 H -0.58 0.17 0.14 -0.55 8.24 7.42 1x37A6 VAL 51 HA -0.17 0.15 0.53 -0.75 4.13 3.89 1x37A6 VAL 51 HB -0.18 0.04 0.04 -0.04 2.12 1.99 1x37A6 VAL 51 HG13 -0.41 0.01 0.05 -0.04 0.97 0.59 1x37A6 VAL 51 HG23 -0.16 0.01 0.03 -0.04 0.95 0.80 1x37A6 ARG 52 H -0.13 0.08 -0.06 -0.55 8.46 7.80 1x37A6 ARG 52 HA -0.02 0.07 0.29 -0.75 4.34 3.93 1x37A6 ARG 52 HB2 -0.03 -0.06 0.02 -0.04 1.90 1.79 1x37A6 ARG 52 HB3 -0.01 0.10 -0.07 -0.04 1.80 1.78 1x37A6 ARG 52 HG2 -0.01 -0.08 0.06 -0.04 1.67 1.60 1x37A6 ARG 52 HG3 0.01 0.05 0.02 -0.04 1.67 1.71 1x37A6 ARG 52 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 1x37A6 ARG 52 HD3 0.02 0.03 0.00 -0.04 3.22 3.22 1x37A6 SER 53 H -0.05 0.07 -0.52 -0.55 8.46 7.41 1x37A6 SER 53 HA -0.01 0.07 0.38 -0.75 4.49 4.18 1x37A6 SER 53 HB2 -0.02 0.13 0.06 -0.04 3.95 4.08 1x37A6 SER 53 HB3 0.00 0.04 -0.02 -0.04 3.93 3.91 1x37A6 LEU 54 H -0.05 0.25 -0.04 -0.55 8.37 7.99 1x37A6 LEU 54 HA -0.05 0.02 0.39 -0.75 4.35 3.96 1x37A6 LEU 54 HB2 -0.05 -0.03 0.20 -0.04 1.64 1.72 1x37A6 LEU 54 HB3 -0.03 -0.02 0.09 -0.04 1.64 1.63 1x37A6 LEU 54 HG -0.06 0.19 0.28 -0.04 1.64 2.01 1x37A6 LEU 54 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.83 1x37A6 LEU 54 HD23 0.00 0.02 0.05 -0.04 0.89 0.92 1x37A6 GLU 55 H -0.02 0.66 -0.12 -0.55 8.60 8.57 1x37A6 GLU 55 HA 0.09 -0.03 0.34 -0.75 4.29 3.93 1x37A6 GLU 55 HB2 0.06 -0.08 0.00 -0.04 2.09 2.03 1x37A6 GLU 55 HB3 0.03 0.16 0.04 -0.04 1.99 2.18 1x37A6 GLU 55 HG2 0.14 -0.05 0.03 -0.04 2.34 2.42 1x37A6 GLU 55 HG3 0.13 -0.03 -0.05 -0.04 2.34 2.35 1x37A6 ARG 56 H -0.01 0.45 -0.40 -0.55 8.46 7.95 1x37A6 ARG 56 HA 0.00 -0.01 0.46 -0.75 4.34 4.03 1x37A6 ARG 56 HB2 -0.00 0.04 0.16 -0.04 1.90 2.06 1x37A6 ARG 56 HB3 -0.01 0.06 0.19 -0.04 1.80 1.99 1x37A6 ARG 56 HG2 -0.01 -0.01 -0.07 -0.04 1.67 1.54 1x37A6 ARG 56 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.63 1x37A6 ARG 56 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1x37A6 ARG 56 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.14 1x37A6 GLN 57 H -0.04 0.63 0.08 -0.55 8.47 8.59 1x37A6 GLN 57 HA -0.07 0.03 0.41 -0.75 4.36 3.99 1x37A6 GLN 57 HB2 -0.13 0.05 0.18 -0.04 2.15 2.21 1x37A6 GLN 57 HB3 -0.29 -0.03 -0.02 -0.04 2.02 1.63 1x37A6 GLN 57 HG2 -0.16 -0.03 -0.02 -0.04 2.40 2.16 1x37A6 GLN 57 HG3 -0.11 0.04 0.04 -0.04 2.39 2.31 1x37A6 GLN 57 HE21 0.05 -0.02 -0.08 -0.04 6.97 6.87 1x37A6 GLN 57 HE22 0.02 -0.04 -0.05 -0.04 7.69 7.57 1x37A6 LEU 58 H -0.06 0.73 -0.16 -0.55 8.37 8.34 1x37A6 LEU 58 HA -0.08 -0.00 0.45 -0.75 4.35 3.96 1x37A6 LEU 58 HB2 -0.01 0.06 0.15 -0.04 1.64 1.81 1x37A6 LEU 58 HB3 -0.05 -0.04 0.04 -0.04 1.64 1.55 1x37A6 LEU 58 HG -0.06 0.12 0.04 -0.04 1.64 1.70 1x37A6 LEU 58 HD13 0.07 -0.04 -0.22 -0.04 0.93 0.70 1x37A6 LEU 58 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.79 1x37A6 ALA 59 H -0.01 0.77 0.01 -0.55 8.40 8.63 1x37A6 ALA 59 HA 0.10 -0.08 0.38 -0.75 4.34 3.99 1x37A6 ALA 59 HB3 0.04 0.02 0.13 -0.04 1.41 1.55 1x37A6 ALA 60 H -0.02 0.48 -0.53 -0.55 8.40 7.78 1x37A6 ALA 60 HA -0.03 -0.03 0.39 -0.75 4.34 3.92 1x37A6 ALA 60 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 1x37A6 ILE 61 H -0.06 0.54 0.07 -0.55 8.25 8.25 1x37A6 ILE 61 HA -0.06 0.04 0.35 -0.75 4.18 3.76 1x37A6 ILE 61 HB -0.07 0.08 0.17 -0.04 1.89 2.04 1x37A6 ILE 61 HG12 -0.08 -0.01 0.02 -0.04 1.49 1.39 1x37A6 ILE 61 HG13 0.09 0.01 0.08 -0.04 1.21 1.35 1x37A6 ILE 61 HG23 -0.10 0.00 -0.04 -0.04 0.93 0.74 1x37A6 ILE 61 HD13 0.04 0.00 0.05 -0.04 0.88 0.93 1x37A6 CYS 62 H -0.07 0.71 -0.19 -0.55 8.50 8.42 1x37A6 CYS 62 HA -0.16 -0.03 0.35 -0.75 4.58 3.99 1x37A6 CYS 62 HB2 0.19 0.04 0.19 -0.04 2.97 3.35 1x37A6 CYS 62 HB3 -0.05 -0.03 0.01 -0.04 2.97 2.86 1x37A6 ARG 63 H 0.13 0.46 0.10 -0.55 8.46 8.60 1x37A6 ARG 63 HA -0.10 0.01 0.42 -0.75 4.34 3.92 1x37A6 ARG 63 HB2 -0.14 0.24 0.22 -0.04 1.90 2.18 1x37A6 ARG 63 HB3 -0.14 -0.01 -0.01 -0.04 1.80 1.60 1x37A6 ARG 63 HG2 -0.32 -0.01 0.05 -0.04 1.67 1.35 1x37A6 ARG 63 HG3 -1.13 -0.04 0.04 -0.04 1.67 0.50 1x37A6 ARG 63 HD2 -0.32 0.03 -0.03 -0.04 3.22 2.86 1x37A6 ARG 63 HD3 -0.41 -0.04 -0.01 -0.04 3.22 2.72 1x37A6 LYS 64 H -0.08 0.60 -0.16 -0.55 8.42 8.23 1x37A6 LYS 64 HA -0.03 -0.08 0.34 -0.75 4.32 3.79 1x37A6 LYS 64 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.88 1x37A6 LYS 64 HB3 -0.09 0.07 0.13 -0.04 1.79 1.86 1x37A6 LYS 64 HG2 0.16 -0.01 -0.22 -0.04 1.46 1.36 1x37A6 LYS 64 HG3 0.06 -0.08 0.04 -0.04 1.46 1.44 1x37A6 LYS 64 HD2 0.08 -0.05 -0.16 -0.04 1.69 1.52 1x37A6 LYS 64 HD3 0.15 0.11 -0.04 -0.04 1.68 1.86 1x37A6 LYS 64 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.90 1x37A6 LYS 64 HE3 0.04 0.02 -0.04 -0.04 2.99 2.97 1x37A6 ALA 65 H -0.29 0.49 -0.56 -0.55 8.40 7.50 1x37A6 ALA 65 HA -0.19 -0.04 0.46 -0.75 4.34 3.81 1x37A6 ALA 65 HB3 -0.71 0.00 0.12 -0.04 1.41 0.78 1x37A6 ALA 66 H -0.10 0.32 0.06 -0.55 8.40 8.13 1x37A6 ALA 66 HA -0.02 0.08 0.49 -0.75 4.34 4.13 1x37A6 ALA 66 HB3 -0.04 -0.05 0.17 -0.04 1.41 1.45 1x37A6 LYS 67 H -0.05 0.53 0.03 -0.55 8.42 8.38 1x37A6 LYS 67 HA -0.02 0.01 0.38 -0.75 4.32 3.94 1x37A6 LYS 67 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.83 1x37A6 LYS 67 HB3 -0.01 0.09 0.04 -0.04 1.79 1.87 1x37A6 LYS 67 HG2 -0.01 -0.01 0.08 -0.04 1.46 1.48 1x37A6 LYS 67 HG3 -0.02 -0.04 0.01 -0.04 1.46 1.37 1x37A6 LYS 67 HD2 0.01 0.06 -0.39 -0.04 1.69 1.34 1x37A6 LYS 67 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.56 1x37A6 LYS 67 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1x37A6 LYS 67 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.88 1x37A6 ALA 68 H 0.02 0.44 -0.46 -0.55 8.40 7.85 1x37A6 ALA 68 HA 0.05 -0.07 0.36 -0.75 4.34 3.92 1x37A6 ALA 68 HB3 0.14 0.06 0.14 -0.04 1.41 1.70 1x37A6 ILE 69 H 0.01 0.50 -1.15 -0.55 8.25 7.07 1x37A6 ILE 69 HA 0.03 -0.04 0.34 -0.75 4.18 3.75 1x37A6 ILE 69 HB 0.01 0.08 0.21 -0.04 1.89 2.15 1x37A6 ILE 69 HG12 0.00 -0.06 0.03 -0.04 1.49 1.42 1x37A6 ILE 69 HG13 0.01 0.03 0.18 -0.04 1.21 1.39 1x37A6 ILE 69 HG23 -0.00 -0.03 -0.02 -0.04 0.93 0.84 1x37A6 ILE 69 HD13 0.00 -0.02 0.07 -0.04 0.88 0.90 1x37A6 VAL 70 H 0.02 0.19 -0.88 -0.55 8.24 7.03 1x37A6 VAL 70 HA 0.01 -0.04 0.33 -0.75 4.13 3.68 1x37A6 VAL 70 HB 0.01 0.02 0.10 -0.04 2.12 2.20 1x37A6 VAL 70 HG13 0.02 0.02 -0.07 -0.04 0.97 0.90 1x37A6 VAL 70 HG23 0.01 -0.04 -0.01 -0.04 0.95 0.87 1x37A6 ALA 71 H 0.02 0.26 -0.55 -0.55 8.40 7.58 1x37A6 ALA 71 HA 0.01 -0.10 0.31 -0.75 4.34 3.81 1x37A6 ALA 71 HB3 0.02 -0.03 -0.01 -0.04 1.41 1.35 1x37A6 GLU 72 H 0.01 -0.04 0.09 -0.55 8.60 8.11 1x37A6 GLU 72 HA 0.00 0.10 0.39 -0.75 4.29 4.02 1x37A6 GLU 72 HB2 0.00 -0.01 0.23 -0.04 2.09 2.28 1x37A6 GLU 72 HB3 0.00 -0.04 0.20 -0.04 1.99 2.12 1x37A6 GLU 72 HG2 0.00 -0.01 0.13 -0.04 2.34 2.42 1x37A6 GLU 72 HG3 0.00 -0.03 0.09 -0.04 2.34 2.36 1x37A6 GLU 73 H 0.01 0.00 0.11 -0.55 8.60 8.17 1x37A6 GLU 73 HA 0.01 0.09 0.49 -0.75 4.29 4.13 1x37A6 GLU 73 HB2 0.01 -0.03 0.11 -0.04 2.09 2.14 1x37A6 GLU 73 HB3 0.00 -0.02 0.03 -0.04 1.99 1.97 1x37A6 GLU 73 HG2 0.00 0.05 0.01 -0.04 2.34 2.37 1x37A6 GLU 73 HG3 0.00 -0.06 0.10 -0.04 2.34 2.34 1x37A6 ARG 74 H 0.01 0.13 -0.01 -0.55 8.46 8.03 1x37A6 ARG 74 HA 0.01 -0.00 0.40 -0.75 4.34 4.00 1x37A6 ARG 74 HB2 0.02 0.10 -0.24 -0.04 1.90 1.73 1x37A6 ARG 74 HB3 0.02 0.13 -0.08 -0.04 1.80 1.83 1x37A6 ARG 74 HG2 0.03 -0.03 -0.21 -0.04 1.67 1.42 1x37A6 ARG 74 HG3 0.03 -0.03 -0.17 -0.04 1.67 1.46 1x37A6 ARG 74 HD2 0.04 0.09 -0.12 -0.04 3.22 3.18 1x37A6 ARG 74 HD3 0.06 -0.02 -0.13 -0.04 3.22 3.09 1x37A6 LYS 75 H 0.01 0.09 0.05 -0.55 8.42 8.02 1x37A6 LYS 75 HA 0.01 0.19 0.77 -0.75 4.32 4.53 1x37A6 LYS 75 HB2 0.00 -0.01 0.03 -0.04 1.87 1.86 1x37A6 LYS 75 HB3 0.00 0.02 0.05 -0.04 1.79 1.83 1x37A6 LYS 75 HG2 0.01 -0.09 0.01 -0.04 1.46 1.35 1x37A6 LYS 75 HG3 0.00 0.00 -0.00 -0.04 1.46 1.42 1x37A6 LYS 75 HD2 0.00 0.08 -0.05 -0.04 1.69 1.68 1x37A6 LYS 75 HD3 0.01 -0.07 -0.37 -0.04 1.68 1.20 1x37A6 LYS 75 HE2 0.00 0.06 -0.03 -0.04 2.99 2.97 1x37A6 LYS 75 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 1x37A6 ARG 76 H 0.00 0.30 0.14 -0.55 8.46 8.35 1x37A6 ARG 76 HA -0.00 -0.05 0.18 -0.75 4.34 3.72 1x37A6 ARG 76 HB2 0.00 0.09 -0.02 -0.04 1.90 1.93 1x37A6 ARG 76 HB3 -0.00 -0.04 -0.11 -0.04 1.80 1.61 1x37A6 ARG 76 HG2 -0.00 0.17 0.02 -0.04 1.67 1.82 1x37A6 ARG 76 HG3 0.00 -0.11 -0.27 -0.04 1.67 1.25 1x37A6 ARG 76 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.11 1x37A6 ARG 76 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 1x37A6 ILE 77 H -0.00 0.10 -0.49 -0.55 8.25 7.31 1x37A6 ILE 77 HA 0.04 0.13 0.43 -0.75 4.18 4.03 1x37A6 ILE 77 HB -0.02 -0.10 0.01 -0.04 1.89 1.74 1x37A6 ILE 77 HG12 0.03 0.02 -0.28 -0.04 1.49 1.23 1x37A6 ILE 77 HG13 0.00 -0.05 -0.21 -0.04 1.21 0.91 1x37A6 ILE 77 HG23 0.12 0.02 -0.17 -0.04 0.93 0.85 1x37A6 ILE 77 HD13 0.01 -0.04 -0.17 -0.04 0.88 0.64 1x37A6 THR 78 H 0.03 0.25 0.13 -0.55 8.28 8.15 1x37A6 THR 78 HA 0.01 0.23 0.62 -0.75 4.39 4.50 1x37A6 THR 78 HB 0.03 -0.06 0.08 -0.04 4.32 4.32 1x37A6 THR 78 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 1x37A6 VAL 79 H 0.02 0.61 0.31 -0.55 8.24 8.63 1x37A6 VAL 79 HA 0.16 0.14 0.82 -0.75 4.13 4.49 1x37A6 VAL 79 HB 0.02 -0.15 0.16 -0.04 2.12 2.11 1x37A6 VAL 79 HG13 0.16 0.02 -0.15 -0.04 0.97 0.95 1x37A6 VAL 79 HG23 -0.03 0.06 -0.18 -0.04 0.95 0.77 1x37A6 THR 80 H 0.07 0.16 0.18 -0.55 8.28 8.14 1x37A6 THR 80 HA 0.02 0.18 0.79 -0.75 4.39 4.63 1x37A6 THR 80 HB 0.01 -0.02 0.17 -0.04 4.32 4.43 1x37A6 THR 80 HG23 0.02 0.07 -0.06 -0.04 1.22 1.21 1x37A6 GLU 81 H 0.01 0.19 0.12 -0.55 8.60 8.38 1x37A6 GLU 81 HA -0.01 0.13 0.28 -0.75 4.29 3.93 1x37A6 GLU 81 HB2 -0.00 0.11 0.02 -0.04 2.09 2.17 1x37A6 GLU 81 HB3 0.01 -0.00 -0.01 -0.04 1.99 1.94 1x37A6 GLU 81 HG2 0.00 -0.07 0.00 -0.04 2.34 2.23 1x37A6 GLU 81 HG3 0.01 0.10 -0.02 -0.04 2.34 2.39 1x37A6 LYS 82 H -0.00 -0.12 -0.64 -0.55 8.42 7.11 1x37A6 LYS 82 HA -0.02 0.24 0.72 -0.75 4.32 4.50 1x37A6 LYS 82 HB2 -0.01 -0.09 0.08 -0.04 1.87 1.80 1x37A6 LYS 82 HB3 -0.02 0.08 -0.03 -0.04 1.79 1.78 1x37A6 LYS 82 HG2 -0.00 -0.06 -0.19 -0.04 1.46 1.17 1x37A6 LYS 82 HG3 -0.00 0.02 -0.02 -0.04 1.46 1.42 1x37A6 LYS 82 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1x37A6 LYS 82 HD3 0.01 0.03 -0.04 -0.04 1.68 1.63 1x37A6 LYS 82 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.96 1x37A6 LYS 82 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 1x37A6 ASN 83 H -0.01 -0.05 0.01 -0.55 8.53 7.93 1x37A6 ASN 83 HA -0.15 0.10 0.38 -0.75 4.76 4.34 1x37A6 ASN 83 HB2 0.01 -0.06 0.23 -0.04 2.88 3.02 1x37A6 ASN 83 HB3 0.13 -0.03 0.13 -0.04 2.79 2.99 1x37A6 ASN 83 HD21 0.09 0.07 0.11 -0.04 7.03 7.27 1x37A6 ASN 83 HD22 0.07 0.09 -0.00 -0.04 7.74 7.85 1x37A6 LEU 84 H 0.04 0.38 -0.40 -0.55 8.37 7.84 1x37A6 LEU 84 HA 0.24 0.01 0.27 -0.75 4.35 4.12 1x37A6 LEU 84 HB2 0.02 -0.01 0.01 -0.04 1.64 1.62 1x37A6 LEU 84 HB3 0.02 0.02 -0.01 -0.04 1.64 1.62 1x37A6 LEU 84 HG -0.06 -0.08 -0.15 -0.04 1.64 1.31 1x37A6 LEU 84 HD13 -0.07 -0.02 -0.31 -0.04 0.93 0.50 1x37A6 LEU 84 HD23 -0.15 -0.03 -0.02 -0.04 0.89 0.65 1x37A6 GLN 85 H -0.03 0.37 -0.52 -0.55 8.47 7.74 1x37A6 GLN 85 HA -0.00 0.01 0.39 -0.75 4.36 4.01 1x37A6 GLN 85 HB2 -0.04 0.17 0.17 -0.04 2.15 2.40 1x37A6 GLN 85 HB3 -0.02 -0.04 -0.01 -0.04 2.02 1.91 1x37A6 GLN 85 HG2 -0.02 0.03 0.01 -0.04 2.40 2.38 1x37A6 GLN 85 HG3 -0.07 -0.02 0.02 -0.04 2.39 2.28 1x37A6 GLN 85 HE21 0.05 0.02 -0.01 -0.04 6.97 6.99 1x37A6 GLN 85 HE22 0.06 -0.04 -0.00 -0.04 7.69 7.67 1x37A6 ASP 86 H -0.14 0.17 -0.05 -0.55 8.40 7.83 1x37A6 ASP 86 HA -0.14 -0.02 0.33 -0.75 4.63 4.04 1x37A6 ASP 86 HB2 -0.57 0.08 0.18 -0.04 2.71 2.35 1x37A6 ASP 86 HB3 -0.43 0.02 0.01 -0.04 2.70 2.25 1x37A6 PHE 87 H -0.22 0.31 -0.46 -0.55 8.34 7.42 1x37A6 PHE 87 HA -0.01 0.08 0.49 -0.75 4.62 4.43 1x37A6 PHE 87 HB2 -0.02 -0.10 0.18 -0.04 3.15 3.17 1x37A6 PHE 87 HB3 -0.01 0.01 0.03 -0.04 3.06 3.05 1x37A6 PHE 87 HD2 -0.01 -0.03 -0.19 -0.04 7.28 7.01 1x37A6 PHE 87 HE2 -0.01 -0.04 -0.09 -0.04 7.38 7.21 1x37A6 PHE 87 HZ -0.01 0.01 -0.07 -0.04 7.32 7.21 1x37A6 ILE 88 H 0.20 0.21 0.16 -0.55 8.25 8.26 1x37A6 ILE 88 HA 0.08 -0.07 0.37 -0.75 4.18 3.81 1x37A6 ILE 88 HB 0.08 0.11 0.15 -0.04 1.89 2.19 1x37A6 ILE 88 HG12 0.02 -0.00 0.03 -0.04 1.49 1.49 1x37A6 ILE 88 HG13 0.00 -0.07 0.08 -0.04 1.21 1.18 1x37A6 ILE 88 HG23 0.19 -0.02 -0.26 -0.04 0.93 0.80 1x37A6 ILE 88 HD13 -0.12 -0.03 -0.02 -0.04 0.88 0.66 1x37A6 GLY 89 H 0.04 0.06 -0.04 -0.55 8.43 7.94 1x37A6 GLY 89 HA2 0.01 -0.15 0.38 -0.51 4.01 3.75 1x37A6 GLY 89 HA3 0.02 0.06 0.32 -0.51 4.01 3.90 1x37A6 LYS 90 H 0.02 -0.01 0.09 -0.55 8.42 7.97 1x37A6 LYS 90 HA 0.00 -0.06 0.31 -0.75 4.32 3.82 1x37A6 LYS 90 HB2 0.01 -0.02 -0.38 -0.04 1.87 1.43 1x37A6 LYS 90 HB3 0.00 0.18 0.22 -0.04 1.79 2.15 1x37A6 LYS 90 HG2 -0.03 -0.16 0.17 -0.04 1.46 1.39 1x37A6 LYS 90 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.41 1x37A6 LYS 90 HD2 -0.03 0.08 0.08 -0.04 1.69 1.78 1x37A6 LYS 90 HD3 -0.03 -0.04 0.05 -0.04 1.68 1.62 1x37A6 LYS 90 HE2 0.00 0.12 -0.01 -0.04 2.99 3.06 1x37A6 LYS 90 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1x37A6 ARG 91 H -0.06 0.20 0.14 -0.55 8.46 8.18 1x37A6 ARG 91 HA -0.19 0.11 0.31 -0.75 4.34 3.81 1x37A6 ARG 91 HB2 0.01 -0.12 0.12 -0.04 1.90 1.87 1x37A6 ARG 91 HB3 0.09 0.18 -0.22 -0.04 1.80 1.81 1x37A6 ARG 91 HG2 -0.06 -0.11 -0.28 -0.04 1.67 1.18 1x37A6 ARG 91 HG3 -0.14 0.07 -0.43 -0.04 1.67 1.13 1x37A6 ARG 91 HD2 -0.16 -0.05 -0.13 -0.04 3.22 2.84 1x37A6 ARG 91 HD3 0.07 0.05 -0.05 -0.04 3.22 3.25 1x37A6 ILE 92 H -0.38 0.16 0.03 -0.55 8.25 7.51 1x37A6 ILE 92 HA -0.26 0.17 0.89 -0.75 4.18 4.23 1x37A6 ILE 92 HB -1.25 0.06 0.25 -0.04 1.89 0.91 1x37A6 ILE 92 HG12 -0.42 0.12 -0.24 -0.04 1.49 0.90 1x37A6 ILE 92 HG13 -0.97 -0.06 -0.30 -0.04 1.21 -0.17 1x37A6 ILE 92 HG23 -0.25 -0.01 -0.01 -0.04 0.93 0.62 1x37A6 ILE 92 HD13 -0.47 0.01 0.01 -0.04 0.88 0.38 1x37A6 PHE 93 H -1.00 0.29 0.22 -0.55 8.34 7.30 1x37A6 PHE 93 HA -0.14 0.02 0.52 -0.75 4.62 4.27 1x37A6 PHE 93 HB2 -0.20 0.02 0.13 -0.04 3.15 3.06 1x37A6 PHE 93 HB3 -0.12 -0.01 0.03 -0.04 3.06 2.91 1x37A6 PHE 93 HD2 -0.10 -0.02 0.02 -0.04 7.28 7.15 1x37A6 PHE 93 HE2 -0.03 -0.04 -0.15 -0.04 7.38 7.12 1x37A6 PHE 93 HZ -0.02 -0.01 -0.00 -0.04 7.32 7.25 1x37A6 ARG 94 H -0.06 0.15 0.14 -0.55 8.46 8.14 1x37A6 ARG 94 HA -0.60 0.10 0.53 -0.75 4.34 3.62 1x37A6 ARG 94 HB2 -0.18 -0.03 0.24 -0.04 1.90 1.89 1x37A6 ARG 94 HB3 -0.47 0.00 0.08 -0.04 1.80 1.36 1x37A6 ARG 94 HG2 -0.19 0.08 -0.06 -0.04 1.67 1.46 1x37A6 ARG 94 HG3 -0.10 0.00 0.14 -0.04 1.67 1.67 1x37A6 ARG 94 HD2 -0.06 0.01 0.03 -0.04 3.22 3.16 1x37A6 ARG 94 HD3 -0.08 -0.03 0.04 -0.04 3.22 3.12 1x37A6 TYR 95 H -0.35 0.39 -0.00 -0.55 8.29 7.78 1x37A6 TYR 95 HA -0.10 0.04 0.15 -0.75 4.56 3.90 1x37A6 TYR 95 HB2 -0.02 0.17 0.14 -0.04 3.06 3.31 1x37A6 TYR 95 HB3 -0.02 -0.03 0.03 -0.04 2.98 2.92 1x37A6 TYR 95 HD2 -0.01 0.04 -0.07 -0.04 7.15 7.07 1x37A6 TYR 95 HE2 0.03 0.01 -0.05 -0.04 6.85 6.79