============================================================================= 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. HIS 6 0.900 -6.798 -8.204 -6.350 -99.200 -91.000 PHE 12 1.000 6.124 -5.925 -11.303 -99.200 -91.000 PHE 27 1.000 5.657 -4.184 -5.399 -99.200 -91.000 TRP 28 1.040 -2.131 -6.455 -1.376 -99.200 -91.000 TRP6 28 1.020 -3.844 -7.518 -0.080 -99.200 -91.000 TRP 31 1.040 1.226 -10.606 6.926 -99.200 -91.000 TRP6 31 1.020 2.844 -8.900 7.406 -99.200 -91.000 TYR 49 0.840 -6.973 10.330 -9.832 -99.200 -91.000 TYR 70 0.840 10.382 -3.986 -9.585 -99.200 -91.000 PHE 81 1.000 6.713 -0.400 -11.379 -99.200 -91.000 PHE 102 1.000 2.847 9.496 -4.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xobA7 SER 1 H -0.00 0.00 0.14 -0.55 8.46 8.05 1xobA7 SER 1 HA -0.01 -0.10 0.16 -0.75 4.49 3.79 1xobA7 SER 1 HB2 -0.00 0.05 -0.06 -0.04 3.95 3.90 1xobA7 SER 1 HB3 -0.00 -0.04 0.05 -0.04 3.93 3.90 1xobA7 ASP 2 H -0.00 0.08 0.08 -0.55 8.40 8.01 1xobA7 ASP 2 HA 0.01 0.02 0.49 -0.75 4.63 4.40 1xobA7 ASP 2 HB2 0.01 -0.03 0.13 -0.04 2.71 2.77 1xobA7 ASP 2 HB3 0.08 0.17 0.11 -0.04 2.70 3.02 1xobA7 LYS 3 H 0.01 0.06 0.19 -0.55 8.42 8.12 1xobA7 LYS 3 HA 0.00 0.14 0.47 -0.75 4.32 4.18 1xobA7 LYS 3 HB2 -0.01 -0.07 0.12 -0.04 1.87 1.87 1xobA7 LYS 3 HB3 0.00 0.05 -0.02 -0.04 1.79 1.78 1xobA7 LYS 3 HG2 -0.00 -0.05 0.11 -0.04 1.46 1.48 1xobA7 LYS 3 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 1xobA7 LYS 3 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 1xobA7 LYS 3 HD3 0.00 0.04 -0.05 -0.04 1.68 1.64 1xobA7 LYS 3 HE2 0.00 -0.01 0.02 -0.04 2.99 2.95 1xobA7 LYS 3 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1xobA7 ILE 4 H 0.01 -0.10 -0.14 -0.55 8.25 7.47 1xobA7 ILE 4 HA -0.05 0.29 0.52 -0.75 4.18 4.19 1xobA7 ILE 4 HB -0.06 -0.07 -0.07 -0.04 1.89 1.65 1xobA7 ILE 4 HG12 -0.08 0.10 -0.24 -0.04 1.49 1.22 1xobA7 ILE 4 HG13 -0.06 -0.09 -0.09 -0.04 1.21 0.93 1xobA7 ILE 4 HG23 -0.24 -0.01 -0.42 -0.04 0.93 0.22 1xobA7 ILE 4 HD13 -0.16 -0.01 -0.20 -0.04 0.88 0.46 1xobA7 ILE 5 H -0.05 0.65 0.40 -0.55 8.25 8.70 1xobA7 ILE 5 HA 0.05 0.12 0.63 -0.75 4.18 4.23 1xobA7 ILE 5 HB -0.05 -0.08 0.13 -0.04 1.89 1.85 1xobA7 ILE 5 HG12 -0.03 0.17 0.10 -0.04 1.49 1.70 1xobA7 ILE 5 HG13 -0.03 -0.01 -0.03 -0.04 1.21 1.10 1xobA7 ILE 5 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.67 1xobA7 ILE 5 HD13 0.00 0.02 -0.14 -0.04 0.88 0.71 1xobA7 HIS 6 H 0.23 0.22 0.13 -0.55 8.41 8.44 1xobA7 HIS 6 HA 0.05 0.19 0.74 -0.75 4.63 4.86 1xobA7 HIS 6 HB2 0.03 -0.00 0.20 -0.04 3.26 3.45 1xobA7 HIS 6 HB3 0.07 -0.01 0.05 -0.04 3.20 3.28 1xobA7 HIS 6 HD2 -0.00 0.21 -0.07 -0.04 6.97 7.05 1xobA7 HIS 6 HE1 0.05 -0.02 -0.06 -0.04 7.75 7.67 1xobA7 LEU 7 H -0.01 0.66 0.35 -0.55 8.37 8.84 1xobA7 LEU 7 HA 0.01 0.08 0.56 -0.75 4.35 4.25 1xobA7 LEU 7 HB2 -0.05 -0.03 -0.10 -0.04 1.64 1.42 1xobA7 LEU 7 HB3 0.01 -0.03 -0.11 -0.04 1.64 1.47 1xobA7 LEU 7 HG -0.08 0.12 -0.20 -0.04 1.64 1.44 1xobA7 LEU 7 HD13 -0.20 -0.00 -0.22 -0.04 0.93 0.47 1xobA7 LEU 7 HD23 -0.13 0.02 -0.22 -0.04 0.89 0.52 1xobA7 THR 8 H 0.04 0.18 0.19 -0.55 8.28 8.14 1xobA7 THR 8 HA 0.02 0.21 0.77 -0.75 4.39 4.63 1xobA7 THR 8 HB 0.02 0.00 0.12 -0.04 4.32 4.42 1xobA7 THR 8 HG23 0.03 0.07 -0.15 -0.04 1.22 1.14 1xobA7 ASP 9 H 0.01 0.23 0.13 -0.55 8.40 8.22 1xobA7 ASP 9 HA 0.00 0.12 0.35 -0.75 4.63 4.35 1xobA7 ASP 9 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.73 1xobA7 ASP 9 HB3 0.01 0.02 0.11 -0.04 2.70 2.80 1xobA7 ASP 10 H 0.03 0.05 -0.14 -0.55 8.40 7.80 1xobA7 ASP 10 HA 0.04 0.13 0.35 -0.75 4.63 4.40 1xobA7 ASP 10 HB2 0.02 0.04 0.08 -0.04 2.71 2.81 1xobA7 ASP 10 HB3 0.03 -0.07 0.04 -0.04 2.70 2.66 1xobA7 SER 11 H 0.05 0.00 -0.30 -0.55 8.46 7.66 1xobA7 SER 11 HA 0.02 0.15 0.47 -0.75 4.49 4.37 1xobA7 SER 11 HB2 -0.01 0.04 0.03 -0.04 3.95 3.97 1xobA7 SER 11 HB3 0.01 0.05 0.06 -0.04 3.93 4.02 1xobA7 PHE 12 H 0.16 0.51 -0.15 -0.55 8.34 8.31 1xobA7 PHE 12 HA -0.13 -0.02 0.25 -0.75 4.62 3.97 1xobA7 PHE 12 HB2 -0.06 0.03 0.09 -0.04 3.15 3.17 1xobA7 PHE 12 HB3 -0.01 0.14 0.08 -0.04 3.06 3.22 1xobA7 PHE 12 HD2 -0.12 -0.01 -0.20 -0.04 7.28 6.90 1xobA7 PHE 12 HE2 -0.40 0.04 -0.11 -0.04 7.38 6.87 1xobA7 PHE 12 HZ -0.88 0.07 -0.09 -0.04 7.32 6.38 1xobA7 ASP 13 H 0.16 0.28 -0.33 -0.55 8.40 7.97 1xobA7 ASP 13 HA 0.11 0.05 0.38 -0.75 4.63 4.42 1xobA7 ASP 13 HB2 0.07 0.03 0.06 -0.04 2.71 2.84 1xobA7 ASP 13 HB3 0.11 0.02 0.08 -0.04 2.70 2.87 1xobA7 THR 14 H -0.01 0.38 -0.17 -0.55 8.28 7.93 1xobA7 THR 14 HA -0.03 0.14 0.64 -0.75 4.39 4.39 1xobA7 THR 14 HB -0.02 0.01 0.13 -0.04 4.32 4.40 1xobA7 THR 14 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.09 1xobA7 ASP 15 H -0.09 0.58 0.05 -0.55 8.40 8.39 1xobA7 ASP 15 HA -0.10 0.10 0.27 -0.75 4.63 4.14 1xobA7 ASP 15 HB2 -0.14 -0.09 -0.22 -0.04 2.71 2.22 1xobA7 ASP 15 HB3 -0.14 0.01 -0.11 -0.04 2.70 2.43 1xobA7 VAL 16 H -0.38 0.45 -0.24 -0.55 8.24 7.51 1xobA7 VAL 16 HA -0.43 0.17 0.78 -0.75 4.13 3.91 1xobA7 VAL 16 HB -1.78 0.05 0.08 -0.04 2.12 0.43 1xobA7 VAL 16 HG13 -1.54 0.02 -0.15 -0.04 0.97 -0.74 1xobA7 VAL 16 HG23 -0.89 -0.03 -0.20 -0.04 0.95 -0.21 1xobA7 LEU 17 H -0.37 0.39 0.09 -0.55 8.37 7.94 1xobA7 LEU 17 HA -0.06 0.11 0.40 -0.75 4.35 4.06 1xobA7 LEU 17 HB2 0.02 0.18 0.22 -0.04 1.64 2.02 1xobA7 LEU 17 HB3 0.07 0.01 0.12 -0.04 1.64 1.81 1xobA7 LEU 17 HG 0.04 -0.07 -0.03 -0.04 1.64 1.54 1xobA7 LEU 17 HD13 0.29 -0.02 -0.00 -0.04 0.93 1.16 1xobA7 LEU 17 HD23 0.22 0.01 -0.02 -0.04 0.89 1.06 1xobA7 LYS 18 H -0.09 0.16 -0.40 -0.55 8.42 7.54 1xobA7 LYS 18 HA -0.01 0.13 0.65 -0.75 4.32 4.34 1xobA7 LYS 18 HB2 -0.04 0.16 0.16 -0.04 1.87 2.11 1xobA7 LYS 18 HB3 -0.02 -0.08 0.17 -0.04 1.79 1.82 1xobA7 LYS 18 HG2 0.00 -0.00 -0.04 -0.04 1.46 1.38 1xobA7 LYS 18 HG3 -0.01 0.19 0.01 -0.04 1.46 1.61 1xobA7 LYS 18 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.63 1xobA7 LYS 18 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1xobA7 LYS 18 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.86 1xobA7 LYS 18 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1xobA7 ALA 19 H -0.09 0.49 -0.69 -0.55 8.40 7.56 1xobA7 ALA 19 HA -0.05 0.05 0.35 -0.75 4.34 3.94 1xobA7 ALA 19 HB3 -0.09 0.03 0.01 -0.04 1.41 1.32 1xobA7 ASP 20 H -0.02 0.32 0.15 -0.55 8.40 8.31 1xobA7 ASP 20 HA -0.00 0.05 0.57 -0.75 4.63 4.50 1xobA7 ASP 20 HB2 -0.00 0.04 0.10 -0.04 2.71 2.80 1xobA7 ASP 20 HB3 -0.01 -0.01 0.22 -0.04 2.70 2.86 1xobA7 GLY 21 H -0.00 0.68 0.17 -0.55 8.43 8.74 1xobA7 GLY 21 HA2 0.00 0.08 0.35 -0.51 4.01 3.94 1xobA7 GLY 21 HA3 -0.01 0.06 0.30 -0.51 4.01 3.86 1xobA7 ALA 22 H 0.00 0.22 0.15 -0.55 8.40 8.23 1xobA7 ALA 22 HA 0.02 0.23 0.87 -0.75 4.34 4.70 1xobA7 ALA 22 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 1xobA7 ILE 23 H 0.05 0.84 0.27 -0.55 8.25 8.87 1xobA7 ILE 23 HA -0.01 0.22 0.84 -0.75 4.18 4.48 1xobA7 ILE 23 HB -0.03 0.00 0.14 -0.04 1.89 1.97 1xobA7 ILE 23 HG12 -0.04 0.02 -0.33 -0.04 1.49 1.10 1xobA7 ILE 23 HG13 -0.04 0.08 -0.24 -0.04 1.21 0.97 1xobA7 ILE 23 HG23 -0.09 -0.04 -0.35 -0.04 0.93 0.42 1xobA7 ILE 23 HD13 -0.12 -0.02 -0.03 -0.04 0.88 0.66 1xobA7 LEU 24 H -0.00 0.80 0.26 -0.55 8.37 8.87 1xobA7 LEU 24 HA 0.09 0.10 0.68 -0.75 4.35 4.47 1xobA7 LEU 24 HB2 0.00 0.05 0.02 -0.04 1.64 1.67 1xobA7 LEU 24 HB3 -0.02 -0.05 0.24 -0.04 1.64 1.77 1xobA7 LEU 24 HG 0.04 -0.03 -0.28 -0.04 1.64 1.33 1xobA7 LEU 24 HD13 0.16 0.01 -0.23 -0.04 0.93 0.83 1xobA7 LEU 24 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.71 1xobA7 VAL 25 H 0.21 0.82 0.36 -0.55 8.24 9.07 1xobA7 VAL 25 HA 0.01 0.03 0.57 -0.75 4.13 3.98 1xobA7 VAL 25 HB 0.46 0.05 0.22 -0.04 2.12 2.82 1xobA7 VAL 25 HG13 -0.16 -0.04 -0.25 -0.04 0.97 0.48 1xobA7 VAL 25 HG23 -0.13 0.04 -0.08 -0.04 0.95 0.73 1xobA7 ASP 26 H 0.00 0.69 0.26 -0.55 8.40 8.81 1xobA7 ASP 26 HA 0.17 0.23 0.75 -0.75 4.63 5.02 1xobA7 ASP 26 HB2 -0.02 0.03 -0.02 -0.04 2.71 2.65 1xobA7 ASP 26 HB3 -0.08 0.05 0.28 -0.04 2.70 2.91 1xobA7 PHE 27 H 0.51 0.86 0.32 -0.55 8.34 9.48 1xobA7 PHE 27 HA 0.16 0.16 0.78 -0.75 4.62 4.96 1xobA7 PHE 27 HB2 0.08 -0.02 0.26 -0.04 3.15 3.43 1xobA7 PHE 27 HB3 0.06 -0.04 0.07 -0.04 3.06 3.11 1xobA7 PHE 27 HD2 0.10 0.10 -0.05 -0.04 7.28 7.39 1xobA7 PHE 27 HE2 0.17 0.05 -0.17 -0.04 7.38 7.38 1xobA7 PHE 27 HZ -0.01 0.04 -0.09 -0.04 7.32 7.21 1xobA7 TRP 28 H 0.19 0.68 0.43 -0.55 7.97 8.72 1xobA7 TRP 28 HA -0.09 0.10 0.84 -0.75 4.62 4.71 1xobA7 TRP 28 HB2 -0.12 -0.01 0.01 -0.04 3.23 3.06 1xobA7 TRP 28 HB3 -0.06 0.09 -0.31 -0.04 3.23 2.91 1xobA7 TRP 28 HD1 -0.10 0.17 -0.10 -0.04 7.22 7.15 1xobA7 TRP 28 HE1 -0.12 -0.01 -0.35 -0.04 10.20 9.68 1xobA7 TRP 28 HE3 -0.13 0.12 -0.38 -0.04 7.59 7.15 1xobA7 TRP 28 HZ2 0.05 0.04 -0.09 -0.04 7.44 7.40 1xobA7 TRP 28 HZ3 -0.05 0.08 -0.15 -0.04 7.13 6.97 1xobA7 TRP 28 HH2 0.01 0.05 -0.08 -0.04 7.19 7.14 1xobA7 ALA 29 H -0.12 0.32 0.18 -0.55 8.40 8.23 1xobA7 ALA 29 HA -0.72 0.04 0.90 -0.75 4.34 3.79 1xobA7 ALA 29 HB3 -1.22 0.04 0.02 -0.04 1.41 0.20 1xobA7 GLU 30 H -0.61 0.15 0.13 -0.55 8.60 7.71 1xobA7 GLU 30 HA 0.07 0.12 0.30 -0.75 4.29 4.02 1xobA7 GLU 30 HB2 -0.06 -0.04 0.13 -0.04 2.09 2.09 1xobA7 GLU 30 HB3 0.03 0.11 0.01 -0.04 1.99 2.10 1xobA7 GLU 30 HG2 -0.14 0.08 0.02 -0.04 2.34 2.25 1xobA7 GLU 30 HG3 -0.68 -0.13 0.07 -0.04 2.34 1.57 1xobA7 TRP 31 H -0.36 0.03 -0.12 -0.55 7.97 6.97 1xobA7 TRP 31 HA 0.04 0.14 0.42 -0.75 4.62 4.47 1xobA7 TRP 31 HB2 0.01 0.06 0.05 -0.04 3.23 3.32 1xobA7 TRP 31 HB3 0.00 0.04 0.07 -0.04 3.23 3.30 1xobA7 TRP 31 HD1 -0.04 0.01 0.04 -0.04 7.22 7.18 1xobA7 TRP 31 HE1 -0.06 0.02 0.00 -0.04 10.20 10.12 1xobA7 TRP 31 HE3 0.02 0.01 -0.34 -0.04 7.59 7.24 1xobA7 TRP 31 HZ2 -0.02 0.03 -0.05 -0.04 7.44 7.37 1xobA7 TRP 31 HZ3 0.02 0.04 -0.05 -0.04 7.13 7.10 1xobA7 TRP 31 HH2 0.01 0.05 -0.03 -0.04 7.19 7.17 1xobA7 CYS 32 H -0.75 0.11 -0.62 -0.55 8.50 6.69 1xobA7 CYS 32 HA 0.03 0.14 0.52 -0.75 4.58 4.51 1xobA7 CYS 32 HB2 -1.17 -0.02 0.05 -0.04 2.97 1.79 1xobA7 CYS 32 HB3 -0.44 -0.05 0.21 -0.04 2.97 2.65 1xobA7 GLY 33 H 0.10 0.57 0.17 -0.55 8.43 8.73 1xobA7 GLY 33 HA2 0.06 0.06 0.31 -0.51 4.01 3.93 1xobA7 GLY 33 HA3 0.06 0.09 0.34 -0.51 4.01 3.98 1xobA7 PRO 34 HA 0.00 0.04 0.39 -0.51 4.44 4.36 1xobA7 PRO 34 HB2 0.00 0.08 0.07 -0.04 2.28 2.39 1xobA7 PRO 34 HB3 -0.00 0.00 0.12 -0.04 2.02 2.10 1xobA7 PRO 34 HG2 0.03 0.10 0.06 -0.04 2.03 2.18 1xobA7 PRO 34 HG3 0.02 0.04 0.08 -0.04 2.03 2.14 1xobA7 PRO 34 HD2 0.03 0.08 -0.29 -0.04 3.68 3.45 1xobA7 PRO 34 HD3 0.04 0.12 0.09 -0.04 3.65 3.86 1xobA7 CYS 35 H 0.01 0.70 -0.20 -0.55 8.50 8.45 1xobA7 CYS 35 HA -0.03 0.01 0.41 -0.75 4.58 4.22 1xobA7 CYS 35 HB2 0.19 0.19 0.08 -0.04 2.97 3.38 1xobA7 CYS 35 HB3 0.16 -0.07 -0.02 -0.04 2.97 3.00 1xobA7 LYS 36 H 0.02 0.39 -0.09 -0.55 8.42 8.19 1xobA7 LYS 36 HA -0.13 -0.00 0.44 -0.75 4.32 3.87 1xobA7 LYS 36 HB2 0.03 0.13 0.13 -0.04 1.87 2.12 1xobA7 LYS 36 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 1xobA7 LYS 36 HG2 0.12 -0.07 -0.01 -0.04 1.46 1.46 1xobA7 LYS 36 HG3 0.15 0.01 -0.01 -0.04 1.46 1.57 1xobA7 LYS 36 HD2 0.17 0.06 0.05 -0.04 1.69 1.93 1xobA7 LYS 36 HD3 0.09 0.00 0.02 -0.04 1.68 1.76 1xobA7 LYS 36 HE2 0.08 -0.01 0.00 -0.04 2.99 3.03 1xobA7 LYS 36 HE3 0.05 0.00 0.00 -0.04 2.99 3.00 1xobA7 MET 37 H -0.02 0.41 -0.19 -0.55 8.47 8.13 1xobA7 MET 37 HA -0.02 0.04 0.42 -0.75 4.52 4.20 1xobA7 MET 37 HB2 -0.00 -0.02 0.02 -0.04 2.15 2.10 1xobA7 MET 37 HB3 -0.02 0.09 0.15 -0.04 2.03 2.21 1xobA7 MET 37 HG2 -0.02 -0.01 -0.08 -0.04 2.63 2.48 1xobA7 MET 37 HG3 -0.01 -0.00 0.05 -0.04 2.56 2.55 1xobA7 MET 37 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 1xobA7 ILE 38 H -0.06 0.62 -0.07 -0.55 8.25 8.19 1xobA7 ILE 38 HA -0.06 0.03 0.61 -0.75 4.18 4.01 1xobA7 ILE 38 HB -0.08 -0.08 0.09 -0.04 1.89 1.78 1xobA7 ILE 38 HG12 -0.07 0.12 0.17 -0.04 1.49 1.67 1xobA7 ILE 38 HG13 -0.13 0.05 -0.10 -0.04 1.21 0.99 1xobA7 ILE 38 HG23 -0.05 0.02 0.07 -0.04 0.93 0.93 1xobA7 ILE 38 HD13 -0.06 -0.03 -0.09 -0.04 0.88 0.66 1xobA7 ALA 39 H -0.14 0.46 -0.23 -0.55 8.40 7.93 1xobA7 ALA 39 HA -0.23 -0.06 0.32 -0.75 4.34 3.63 1xobA7 ALA 39 HB3 -0.24 0.05 0.10 -0.04 1.41 1.28 1xobA7 PRO 40 HA -0.05 0.02 0.40 -0.51 4.44 4.29 1xobA7 PRO 40 HB2 -0.03 0.02 0.00 -0.04 2.28 2.23 1xobA7 PRO 40 HB3 -0.04 0.01 0.10 -0.04 2.02 2.06 1xobA7 PRO 40 HG2 -0.04 0.07 0.08 -0.04 2.03 2.10 1xobA7 PRO 40 HG3 -0.03 0.03 0.08 -0.04 2.03 2.06 1xobA7 PRO 40 HD2 -0.07 0.27 -0.31 -0.04 3.68 3.52 1xobA7 PRO 40 HD3 -0.07 0.09 0.10 -0.04 3.65 3.73 1xobA7 ILE 41 H -0.06 0.35 -0.24 -0.55 8.25 7.75 1xobA7 ILE 41 HA -0.02 -0.01 0.44 -0.75 4.18 3.83 1xobA7 ILE 41 HB -0.05 0.13 0.17 -0.04 1.89 2.09 1xobA7 ILE 41 HG12 -0.03 -0.06 0.08 -0.04 1.49 1.44 1xobA7 ILE 41 HG13 -0.04 0.14 0.17 -0.04 1.21 1.44 1xobA7 ILE 41 HG23 -0.03 -0.02 -0.04 -0.04 0.93 0.80 1xobA7 ILE 41 HD13 -0.03 -0.04 0.07 -0.04 0.88 0.84 1xobA7 LEU 42 H -0.08 0.68 -0.07 -0.55 8.37 8.35 1xobA7 LEU 42 HA -0.07 -0.00 0.34 -0.75 4.35 3.87 1xobA7 LEU 42 HB2 -0.14 0.14 0.08 -0.04 1.64 1.68 1xobA7 LEU 42 HB3 -0.12 -0.05 -0.06 -0.04 1.64 1.37 1xobA7 LEU 42 HG -0.10 0.02 -0.09 -0.04 1.64 1.43 1xobA7 LEU 42 HD13 -0.16 -0.01 -0.14 -0.04 0.93 0.57 1xobA7 LEU 42 HD23 -0.08 0.00 -0.08 -0.04 0.89 0.70 1xobA7 ASP 43 H -0.07 0.64 -0.15 -0.55 8.40 8.28 1xobA7 ASP 43 HA -0.04 -0.05 0.40 -0.75 4.63 4.18 1xobA7 ASP 43 HB2 -0.04 0.13 0.19 -0.04 2.71 2.94 1xobA7 ASP 43 HB3 -0.03 -0.04 0.03 -0.04 2.70 2.62 1xobA7 GLU 44 H -0.02 0.68 -0.05 -0.55 8.60 8.66 1xobA7 GLU 44 HA 0.01 -0.00 0.45 -0.75 4.29 3.99 1xobA7 GLU 44 HB2 0.00 0.11 0.24 -0.04 2.09 2.39 1xobA7 GLU 44 HB3 0.02 -0.05 0.05 -0.04 1.99 1.97 1xobA7 GLU 44 HG2 -0.01 0.12 0.10 -0.04 2.34 2.51 1xobA7 GLU 44 HG3 -0.00 -0.06 0.02 -0.04 2.34 2.26 1xobA7 ILE 45 H 0.00 0.72 -0.05 -0.55 8.25 8.37 1xobA7 ILE 45 HA 0.16 -0.02 0.36 -0.75 4.18 3.92 1xobA7 ILE 45 HB -0.04 0.09 0.11 -0.04 1.89 2.00 1xobA7 ILE 45 HG12 0.01 0.09 0.03 -0.04 1.49 1.58 1xobA7 ILE 45 HG13 -0.04 -0.07 -0.12 -0.04 1.21 0.94 1xobA7 ILE 45 HG23 -0.24 -0.00 -0.20 -0.04 0.93 0.44 1xobA7 ILE 45 HD13 0.07 -0.01 -0.05 -0.04 0.88 0.85 1xobA7 ALA 46 H -0.01 0.64 -0.21 -0.55 8.40 8.27 1xobA7 ALA 46 HA 0.01 0.04 0.27 -0.75 4.34 3.91 1xobA7 ALA 46 HB3 -0.02 0.03 0.02 -0.04 1.41 1.40 1xobA7 ASP 47 H 0.02 0.53 -0.16 -0.55 8.40 8.25 1xobA7 ASP 47 HA 0.02 -0.00 0.45 -0.75 4.63 4.34 1xobA7 ASP 47 HB2 0.01 -0.06 0.14 -0.04 2.71 2.77 1xobA7 ASP 47 HB3 0.02 0.08 0.24 -0.04 2.70 3.00 1xobA7 GLU 48 H 0.07 0.68 0.07 -0.55 8.60 8.88 1xobA7 GLU 48 HA 0.00 -0.04 0.39 -0.75 4.29 3.89 1xobA7 GLU 48 HB2 0.22 0.06 0.15 -0.04 2.09 2.49 1xobA7 GLU 48 HB3 -0.03 -0.05 0.00 -0.04 1.99 1.87 1xobA7 GLU 48 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 1xobA7 GLU 48 HG3 0.04 0.09 0.07 -0.04 2.34 2.51 1xobA7 TYR 49 H 0.30 0.70 -0.20 -0.55 8.29 8.53 1xobA7 TYR 49 HA -0.00 0.10 0.65 -0.75 4.56 4.55 1xobA7 TYR 49 HB2 0.00 0.14 0.04 -0.04 3.06 3.20 1xobA7 TYR 49 HB3 0.00 -0.16 0.16 -0.04 2.98 2.93 1xobA7 TYR 49 HD2 0.00 0.08 -0.04 -0.04 7.15 7.16 1xobA7 TYR 49 HE2 0.01 -0.04 -0.07 -0.04 6.85 6.71 1xobA7 GLN 50 H 0.06 0.47 -0.40 -0.55 8.47 8.06 1xobA7 GLN 50 HA 0.04 0.02 0.49 -0.75 4.36 4.16 1xobA7 GLN 50 HB2 0.02 0.08 0.21 -0.04 2.15 2.41 1xobA7 GLN 50 HB3 0.01 -0.09 0.04 -0.04 2.02 1.94 1xobA7 GLN 50 HG2 0.02 -0.09 0.11 -0.04 2.40 2.39 1xobA7 GLN 50 HG3 0.03 0.26 0.27 -0.04 2.39 2.90 1xobA7 GLN 50 HE21 0.01 0.59 0.22 -0.04 6.97 7.75 1xobA7 GLN 50 HE22 0.01 -0.14 0.06 -0.04 7.69 7.58 1xobA7 GLY 51 H 0.03 0.14 0.18 -0.55 8.43 8.23 1xobA7 GLY 51 HA2 0.01 -0.03 0.36 -0.51 4.01 3.84 1xobA7 GLY 51 HA3 0.01 0.09 0.51 -0.51 4.01 4.11 1xobA7 LYS 52 H 0.06 0.55 -0.55 -0.55 8.42 7.93 1xobA7 LYS 52 HA 0.05 0.09 0.75 -0.75 4.32 4.45 1xobA7 LYS 52 HB2 0.17 0.05 0.09 -0.04 1.87 2.13 1xobA7 LYS 52 HB3 0.11 -0.06 0.03 -0.04 1.79 1.83 1xobA7 LYS 52 HG2 0.02 -0.02 -0.09 -0.04 1.46 1.32 1xobA7 LYS 52 HG3 0.02 0.15 -0.13 -0.04 1.46 1.46 1xobA7 LYS 52 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 1xobA7 LYS 52 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 1xobA7 LYS 52 HE2 -0.10 0.14 0.05 -0.04 2.99 3.04 1xobA7 LYS 52 HE3 -0.17 -0.05 0.00 -0.04 2.99 2.73 1xobA7 LEU 53 H 0.11 0.71 0.22 -0.55 8.37 8.86 1xobA7 LEU 53 HA 0.02 0.15 0.78 -0.75 4.35 4.54 1xobA7 LEU 53 HB2 0.01 0.02 -0.18 -0.04 1.64 1.45 1xobA7 LEU 53 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.55 1xobA7 LEU 53 HG -0.06 0.09 -0.40 -0.04 1.64 1.22 1xobA7 LEU 53 HD13 -0.04 0.00 -0.13 -0.04 0.93 0.72 1xobA7 LEU 53 HD23 -0.30 -0.03 -0.16 -0.04 0.89 0.35 1xobA7 THR 54 H -0.01 0.72 0.34 -0.55 8.28 8.78 1xobA7 THR 54 HA -0.01 0.14 0.83 -0.75 4.39 4.60 1xobA7 THR 54 HB -0.02 0.06 0.14 -0.04 4.32 4.45 1xobA7 THR 54 HG23 -0.03 -0.00 -0.07 -0.04 1.22 1.07 1xobA7 VAL 55 H -0.03 0.30 0.21 -0.55 8.24 8.17 1xobA7 VAL 55 HA -0.04 0.15 0.95 -0.75 4.13 4.43 1xobA7 VAL 55 HB -0.05 -0.02 0.04 -0.04 2.12 2.04 1xobA7 VAL 55 HG13 -0.08 -0.00 -0.07 -0.04 0.97 0.78 1xobA7 VAL 55 HG23 -0.06 0.03 -0.24 -0.04 0.95 0.64 1xobA7 ALA 56 H -0.06 0.84 0.33 -0.55 8.40 8.96 1xobA7 ALA 56 HA -0.10 0.04 0.94 -0.75 4.34 4.46 1xobA7 ALA 56 HB3 -0.09 0.02 -0.12 -0.04 1.41 1.17 1xobA7 LYS 57 H -0.17 0.77 0.27 -0.55 8.42 8.73 1xobA7 LYS 57 HA -0.06 0.26 0.94 -0.75 4.32 4.70 1xobA7 LYS 57 HB2 -0.56 -0.01 -0.05 -0.04 1.87 1.20 1xobA7 LYS 57 HB3 -0.20 -0.05 -0.10 -0.04 1.79 1.40 1xobA7 LYS 57 HG2 -0.57 0.05 -0.01 -0.04 1.46 0.89 1xobA7 LYS 57 HG3 -0.35 0.03 -0.28 -0.04 1.46 0.82 1xobA7 LYS 57 HD2 -0.56 -0.01 -0.13 -0.04 1.69 0.95 1xobA7 LYS 57 HD3 -1.30 -0.04 -0.12 -0.04 1.68 0.18 1xobA7 LYS 57 HE2 -0.40 0.02 -0.09 -0.04 2.99 2.49 1xobA7 LYS 57 HE3 -0.55 -0.02 -0.05 -0.04 2.99 2.32 1xobA7 LEU 58 H 0.20 0.80 0.20 -0.55 8.37 9.03 1xobA7 LEU 58 HA 0.01 0.26 0.90 -0.75 4.35 4.77 1xobA7 LEU 58 HB2 -0.26 0.01 -0.23 -0.04 1.64 1.12 1xobA7 LEU 58 HB3 -0.54 -0.02 0.00 -0.04 1.64 1.04 1xobA7 LEU 58 HG -0.09 0.11 -0.17 -0.04 1.64 1.45 1xobA7 LEU 58 HD13 -0.22 -0.01 -0.25 -0.04 0.93 0.42 1xobA7 LEU 58 HD23 -0.16 -0.02 -0.30 -0.04 0.89 0.37 1xobA7 ASN 59 H 0.01 0.29 0.08 -0.55 8.53 8.36 1xobA7 ASN 59 HA -1.16 0.24 0.69 -0.75 4.76 3.78 1xobA7 ASN 59 HB2 -0.50 0.08 0.06 -0.04 2.88 2.47 1xobA7 ASN 59 HB3 -0.22 0.03 0.21 -0.04 2.79 2.77 1xobA7 ASN 59 HD21 -1.11 0.56 0.25 -0.04 7.03 6.70 1xobA7 ASN 59 HD22 -0.73 -0.20 0.14 -0.04 7.74 6.91 1xobA7 ILE 60 H -0.31 0.68 0.43 -0.55 8.25 8.50 1xobA7 ILE 60 HA -0.03 0.22 0.11 -0.75 4.18 3.72 1xobA7 ILE 60 HB 0.05 0.04 -0.00 -0.04 1.89 1.94 1xobA7 ILE 60 HG12 -0.06 -0.03 -0.22 -0.04 1.49 1.14 1xobA7 ILE 60 HG13 -0.21 -0.12 -0.02 -0.04 1.21 0.82 1xobA7 ILE 60 HG23 0.14 0.03 0.00 -0.04 0.93 1.05 1xobA7 ILE 60 HD13 0.13 0.01 -0.24 -0.04 0.88 0.74 1xobA7 ASP 61 H -0.27 0.05 -0.23 -0.55 8.40 7.41 1xobA7 ASP 61 HA 0.04 0.11 0.38 -0.75 4.63 4.40 1xobA7 ASP 61 HB2 -0.18 -0.04 0.07 -0.04 2.71 2.53 1xobA7 ASP 61 HB3 0.00 0.10 0.03 -0.04 2.70 2.79 1xobA7 GLN 62 H -0.14 0.12 -0.21 -0.55 8.47 7.69 1xobA7 GLN 62 HA -0.03 0.11 0.59 -0.75 4.36 4.28 1xobA7 GLN 62 HB2 -0.07 0.07 0.14 -0.04 2.15 2.25 1xobA7 GLN 62 HB3 -0.02 -0.00 0.06 -0.04 2.02 2.02 1xobA7 GLN 62 HG2 -0.04 0.05 0.01 -0.04 2.40 2.39 1xobA7 GLN 62 HG3 -0.11 -0.14 0.01 -0.04 2.39 2.12 1xobA7 GLN 62 HE21 -0.12 -0.09 0.02 -0.04 6.97 6.74 1xobA7 GLN 62 HE22 0.04 0.04 0.01 -0.04 7.69 7.73 1xobA7 ASN 63 H -0.07 0.46 -0.10 -0.55 8.53 8.28 1xobA7 ASN 63 HA -0.01 0.12 0.81 -0.75 4.76 4.93 1xobA7 ASN 63 HB2 -0.04 0.09 -0.00 -0.04 2.88 2.88 1xobA7 ASN 63 HB3 -0.02 -0.14 0.10 -0.04 2.79 2.70 1xobA7 ASN 63 HD21 -0.03 0.12 0.01 -0.04 7.03 7.09 1xobA7 ASN 63 HD22 0.00 0.04 -0.00 -0.04 7.74 7.74 1xobA7 PRO 64 HA 0.04 0.08 0.47 -0.51 4.44 4.51 1xobA7 PRO 64 HB2 0.02 0.01 -0.01 -0.04 2.28 2.27 1xobA7 PRO 64 HB3 0.03 0.10 0.10 -0.04 2.02 2.20 1xobA7 PRO 64 HG2 0.01 -0.08 0.10 -0.04 2.03 2.02 1xobA7 PRO 64 HG3 0.01 0.10 0.05 -0.04 2.03 2.15 1xobA7 PRO 64 HD2 -0.00 0.13 0.03 -0.04 3.68 3.80 1xobA7 PRO 64 HD3 -0.00 0.32 -0.37 -0.04 3.65 3.55 1xobA7 GLY 65 H 0.01 0.17 -0.09 -0.55 8.43 7.98 1xobA7 GLY 65 HA2 0.00 0.09 0.30 -0.51 4.01 3.90 1xobA7 GLY 65 HA3 0.00 0.03 0.24 -0.51 4.01 3.78 1xobA7 THR 66 H 0.02 0.13 -0.44 -0.55 8.28 7.44 1xobA7 THR 66 HA 0.00 0.08 0.37 -0.75 4.39 4.08 1xobA7 THR 66 HB 0.13 0.06 -0.09 -0.04 4.32 4.38 1xobA7 THR 66 HG23 -0.49 0.01 -0.04 -0.04 1.22 0.66 1xobA7 ALA 67 H 0.10 0.56 -0.21 -0.55 8.40 8.31 1xobA7 ALA 67 HA 0.06 -0.02 0.36 -0.75 4.34 3.99 1xobA7 ALA 67 HB3 0.07 0.02 0.09 -0.04 1.41 1.54 1xobA7 PRO 68 HA -0.04 0.07 0.41 -0.51 4.44 4.38 1xobA7 PRO 68 HB2 -0.04 0.05 -0.03 -0.04 2.28 2.23 1xobA7 PRO 68 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 1xobA7 PRO 68 HG2 -0.02 0.14 0.09 -0.04 2.03 2.19 1xobA7 PRO 68 HG3 -0.01 -0.01 0.03 -0.04 2.03 2.00 1xobA7 PRO 68 HD2 0.02 0.20 -0.03 -0.04 3.68 3.84 1xobA7 PRO 68 HD3 0.01 0.08 0.08 -0.04 3.65 3.78 1xobA7 LYS 69 H -0.05 0.28 -0.32 -0.55 8.42 7.77 1xobA7 LYS 69 HA -0.21 0.03 0.33 -0.75 4.32 3.71 1xobA7 LYS 69 HB2 -0.09 0.09 0.08 -0.04 1.87 1.91 1xobA7 LYS 69 HB3 -0.40 -0.01 0.01 -0.04 1.79 1.35 1xobA7 LYS 69 HG2 -0.09 -0.02 0.02 -0.04 1.46 1.33 1xobA7 LYS 69 HG3 -0.06 0.18 0.07 -0.04 1.46 1.62 1xobA7 LYS 69 HD2 -0.05 -0.08 -0.10 -0.04 1.69 1.42 1xobA7 LYS 69 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.58 1xobA7 LYS 69 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 1xobA7 LYS 69 HE3 -0.02 0.00 -0.12 -0.04 2.99 2.81 1xobA7 TYR 70 H -0.08 0.34 -0.40 -0.55 8.29 7.60 1xobA7 TYR 70 HA 0.01 0.17 0.74 -0.75 4.56 4.72 1xobA7 TYR 70 HB2 -0.20 0.03 0.04 -0.04 3.06 2.90 1xobA7 TYR 70 HB3 -0.06 -0.04 0.10 -0.04 2.98 2.95 1xobA7 TYR 70 HD2 0.10 0.09 -0.02 -0.04 7.15 7.28 1xobA7 TYR 70 HE2 0.01 -0.03 -0.06 -0.04 6.85 6.74 1xobA7 GLY 71 H -0.10 0.45 -0.32 -0.55 8.43 7.92 1xobA7 GLY 71 HA2 -0.05 -0.01 0.29 -0.51 4.01 3.74 1xobA7 GLY 71 HA3 -0.05 -0.01 0.29 -0.51 4.01 3.74 1xobA7 ILE 72 H -0.09 0.49 -0.21 -0.55 8.25 7.90 1xobA7 ILE 72 HA -0.14 -0.02 0.32 -0.75 4.18 3.59 1xobA7 ILE 72 HB -0.08 -0.04 0.05 -0.04 1.89 1.78 1xobA7 ILE 72 HG12 -0.40 -0.10 -0.03 -0.04 1.49 0.92 1xobA7 ILE 72 HG13 -0.42 -0.02 -0.00 -0.04 1.21 0.73 1xobA7 ILE 72 HG23 -0.01 -0.03 -0.28 -0.04 0.93 0.57 1xobA7 ILE 72 HD13 -0.87 0.09 -0.08 -0.04 0.88 -0.02 1xobA7 ARG 73 H -0.05 0.09 0.19 -0.55 8.46 8.13 1xobA7 ARG 73 HA -0.01 0.14 0.50 -0.75 4.34 4.21 1xobA7 ARG 73 HB2 -0.01 -0.07 0.13 -0.04 1.90 1.91 1xobA7 ARG 73 HB3 -0.00 -0.02 0.05 -0.04 1.80 1.79 1xobA7 ARG 73 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 1xobA7 ARG 73 HG3 -0.02 0.27 0.07 -0.04 1.67 1.95 1xobA7 ARG 73 HD2 -0.04 -0.07 0.08 -0.04 3.22 3.14 1xobA7 ARG 73 HD3 -0.01 -0.07 0.01 -0.04 3.22 3.11 1xobA7 GLY 74 H -0.01 0.19 0.04 -0.55 8.43 8.11 1xobA7 GLY 74 HA2 0.04 0.06 0.39 -0.51 4.01 3.99 1xobA7 GLY 74 HA3 0.02 0.08 0.24 -0.51 4.01 3.84 1xobA7 ILE 75 H 0.04 0.14 0.06 -0.55 8.25 7.94 1xobA7 ILE 75 HA 0.04 0.10 0.54 -0.75 4.18 4.11 1xobA7 ILE 75 HB -0.02 -0.05 0.09 -0.04 1.89 1.87 1xobA7 ILE 75 HG12 0.03 0.05 0.05 -0.04 1.49 1.57 1xobA7 ILE 75 HG13 -0.08 0.04 0.03 -0.04 1.21 1.15 1xobA7 ILE 75 HG23 0.05 0.02 -0.17 -0.04 0.93 0.78 1xobA7 ILE 75 HD13 -0.45 -0.03 -0.04 -0.04 0.88 0.32 1xobA7 PRO 76 HA 0.09 0.18 0.50 -0.51 4.44 4.70 1xobA7 PRO 76 HB2 0.02 0.10 -0.15 -0.04 2.28 2.21 1xobA7 PRO 76 HB3 0.04 -0.05 0.04 -0.04 2.02 2.01 1xobA7 PRO 76 HG2 -0.01 0.03 -0.21 -0.04 2.03 1.81 1xobA7 PRO 76 HG3 -0.01 0.03 -0.15 -0.04 2.03 1.85 1xobA7 PRO 76 HD2 0.00 0.09 0.36 -0.04 3.68 4.09 1xobA7 PRO 76 HD3 -0.00 0.01 0.12 -0.04 3.65 3.74 1xobA7 THR 77 H 0.15 0.55 0.33 -0.55 8.28 8.76 1xobA7 THR 77 HA 0.03 0.25 1.13 -0.75 4.39 5.05 1xobA7 THR 77 HB -0.03 -0.06 0.18 -0.04 4.32 4.36 1xobA7 THR 77 HG23 -0.05 0.02 0.03 -0.04 1.22 1.17 1xobA7 LEU 78 H 0.03 0.81 0.35 -0.55 8.37 9.01 1xobA7 LEU 78 HA 0.14 0.17 0.72 -0.75 4.35 4.64 1xobA7 LEU 78 HB2 -0.02 -0.02 0.16 -0.04 1.64 1.72 1xobA7 LEU 78 HB3 0.05 -0.01 -0.09 -0.04 1.64 1.55 1xobA7 LEU 78 HG -0.02 0.08 -0.15 -0.04 1.64 1.51 1xobA7 LEU 78 HD13 -0.15 -0.01 -0.12 -0.04 0.93 0.61 1xobA7 LEU 78 HD23 -0.00 -0.03 -0.20 -0.04 0.89 0.62 1xobA7 LEU 79 H 0.25 0.80 0.33 -0.55 8.37 9.20 1xobA7 LEU 79 HA 0.06 0.15 0.96 -0.75 4.35 4.77 1xobA7 LEU 79 HB2 0.53 -0.00 0.18 -0.04 1.64 2.31 1xobA7 LEU 79 HB3 -0.10 0.02 -0.02 -0.04 1.64 1.50 1xobA7 LEU 79 HG -0.02 0.04 -0.01 -0.04 1.64 1.61 1xobA7 LEU 79 HD13 -0.04 -0.01 -0.34 -0.04 0.93 0.50 1xobA7 LEU 79 HD23 0.05 0.02 -0.04 -0.04 0.89 0.88 1xobA7 LEU 80 H 0.02 0.72 0.26 -0.55 8.37 8.82 1xobA7 LEU 80 HA 0.09 0.12 0.74 -0.75 4.35 4.54 1xobA7 LEU 80 HB2 0.09 -0.05 -0.07 -0.04 1.64 1.57 1xobA7 LEU 80 HB3 -0.08 -0.02 0.18 -0.04 1.64 1.68 1xobA7 LEU 80 HG -0.09 0.01 -0.11 -0.04 1.64 1.42 1xobA7 LEU 80 HD13 0.01 0.02 -0.34 -0.04 0.93 0.57 1xobA7 LEU 80 HD23 -0.14 0.01 -0.12 -0.04 0.89 0.60 1xobA7 PHE 81 H 0.26 0.71 0.35 -0.55 8.34 9.10 1xobA7 PHE 81 HA -0.01 0.16 0.38 -0.75 4.62 4.39 1xobA7 PHE 81 HB2 -0.08 0.06 0.22 -0.04 3.15 3.31 1xobA7 PHE 81 HB3 -0.08 0.02 -0.12 -0.04 3.06 2.84 1xobA7 PHE 81 HD2 -0.00 0.13 -0.32 -0.04 7.28 7.05 1xobA7 PHE 81 HE2 0.14 0.03 -0.08 -0.04 7.38 7.43 1xobA7 PHE 81 HZ -0.64 -0.00 -0.08 -0.04 7.32 6.55 1xobA7 LYS 82 H 0.02 0.78 0.38 -0.55 8.42 9.05 1xobA7 LYS 82 HA 0.03 0.24 1.00 -0.75 4.32 4.84 1xobA7 LYS 82 HB2 -0.01 0.03 0.17 -0.04 1.87 2.02 1xobA7 LYS 82 HB3 -0.00 0.02 0.01 -0.04 1.79 1.78 1xobA7 LYS 82 HG2 -0.01 -0.05 -0.07 -0.04 1.46 1.30 1xobA7 LYS 82 HG3 -0.03 -0.07 -0.19 -0.04 1.46 1.13 1xobA7 LYS 82 HD2 -0.06 -0.03 -0.15 -0.04 1.69 1.42 1xobA7 LYS 82 HD3 -0.04 0.00 0.00 -0.04 1.68 1.60 1xobA7 LYS 82 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1xobA7 LYS 82 HE3 -0.02 -0.06 -0.03 -0.04 2.99 2.85 1xobA7 ASN 83 H 0.02 0.66 0.37 -0.55 8.53 9.04 1xobA7 ASN 83 HA 0.02 0.10 0.44 -0.75 4.76 4.57 1xobA7 ASN 83 HB2 0.01 -0.04 -0.04 -0.04 2.88 2.77 1xobA7 ASN 83 HB3 0.02 0.08 0.08 -0.04 2.79 2.93 1xobA7 ASN 83 HD21 0.03 0.04 0.17 -0.04 7.03 7.23 1xobA7 ASN 83 HD22 0.02 -0.05 0.01 -0.04 7.74 7.68 1xobA7 GLY 84 H 0.06 0.23 -0.20 -0.55 8.43 7.98 1xobA7 GLY 84 HA2 0.09 0.04 0.19 -0.51 4.01 3.82 1xobA7 GLY 84 HA3 0.08 0.23 0.40 -0.51 4.01 4.21 1xobA7 GLU 85 H 0.11 0.57 -0.69 -0.55 8.60 8.04 1xobA7 GLU 85 HA 0.12 0.07 0.83 -0.75 4.29 4.55 1xobA7 GLU 85 HB2 0.03 0.12 0.04 -0.04 2.09 2.24 1xobA7 GLU 85 HB3 0.02 -0.02 -0.03 -0.04 1.99 1.91 1xobA7 GLU 85 HG2 0.07 0.21 -0.09 -0.04 2.34 2.48 1xobA7 GLU 85 HG3 0.04 -0.06 -0.01 -0.04 2.34 2.27 1xobA7 VAL 86 H -0.12 0.14 0.09 -0.55 8.24 7.81 1xobA7 VAL 86 HA -0.50 0.07 0.39 -0.75 4.13 3.34 1xobA7 VAL 86 HB -0.16 0.01 0.11 -0.04 2.12 2.03 1xobA7 VAL 86 HG13 -0.21 -0.02 -0.22 -0.04 0.97 0.49 1xobA7 VAL 86 HG23 -0.76 0.00 -0.05 -0.04 0.95 0.10 1xobA7 ALA 87 H -0.14 0.69 0.53 -0.55 8.40 8.93 1xobA7 ALA 87 HA -0.07 0.07 0.57 -0.75 4.34 4.16 1xobA7 ALA 87 HB3 -0.09 -0.00 0.16 -0.04 1.41 1.43 1xobA7 ALA 88 H -0.12 0.28 0.24 -0.55 8.40 8.25 1xobA7 ALA 88 HA -0.05 0.13 0.47 -0.75 4.34 4.14 1xobA7 ALA 88 HB3 -0.25 0.03 -0.03 -0.04 1.41 1.11 1xobA7 THR 89 H 0.11 0.34 0.23 -0.55 8.28 8.42 1xobA7 THR 89 HA 0.18 0.16 0.76 -0.75 4.39 4.74 1xobA7 THR 89 HB -0.01 0.00 -0.08 -0.04 4.32 4.19 1xobA7 THR 89 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.09 1xobA7 LYS 90 H 0.07 0.73 0.34 -0.55 8.42 9.00 1xobA7 LYS 90 HA -0.01 0.08 0.70 -0.75 4.32 4.33 1xobA7 LYS 90 HB2 -0.40 0.05 -0.10 -0.04 1.87 1.38 1xobA7 LYS 90 HB3 -0.29 -0.06 0.00 -0.04 1.79 1.40 1xobA7 LYS 90 HG2 -0.37 -0.09 -0.16 -0.04 1.46 0.80 1xobA7 LYS 90 HG3 -0.16 0.17 -0.40 -0.04 1.46 1.03 1xobA7 LYS 90 HD2 -0.08 -0.07 0.06 -0.04 1.69 1.56 1xobA7 LYS 90 HD3 -0.16 -0.04 0.02 -0.04 1.68 1.46 1xobA7 LYS 90 HE2 -0.07 -0.07 -0.02 -0.04 2.99 2.79 1xobA7 LYS 90 HE3 -0.15 -0.13 -0.10 -0.04 2.99 2.58 1xobA7 VAL 91 H -0.03 0.18 0.15 -0.55 8.24 8.00 1xobA7 VAL 91 HA -0.01 0.14 0.94 -0.75 4.13 4.45 1xobA7 VAL 91 HB -0.01 0.00 0.14 -0.04 2.12 2.22 1xobA7 VAL 91 HG13 -0.00 -0.00 -0.03 -0.04 0.97 0.90 1xobA7 VAL 91 HG23 -0.01 0.00 -0.01 -0.04 0.95 0.89 1xobA7 GLY 92 H -0.01 0.67 0.23 -0.55 8.43 8.78 1xobA7 GLY 92 HA2 -0.01 -0.03 0.25 -0.51 4.01 3.71 1xobA7 GLY 92 HA3 -0.02 0.10 0.60 -0.51 4.01 4.18 1xobA7 ALA 93 H -0.02 0.04 0.11 -0.55 8.40 7.98 1xobA7 ALA 93 HA -0.05 0.05 0.37 -0.75 4.34 3.96 1xobA7 ALA 93 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.40 1xobA7 LEU 94 H -0.07 0.21 0.16 -0.55 8.37 8.13 1xobA7 LEU 94 HA -0.08 0.13 0.69 -0.75 4.35 4.34 1xobA7 LEU 94 HB2 -0.12 -0.02 -0.06 -0.04 1.64 1.39 1xobA7 LEU 94 HB3 -0.10 0.03 -0.16 -0.04 1.64 1.36 1xobA7 LEU 94 HG -0.20 0.19 -0.28 -0.04 1.64 1.31 1xobA7 LEU 94 HD13 -0.46 -0.00 -0.14 -0.04 0.93 0.28 1xobA7 LEU 94 HD23 -0.16 -0.03 -0.13 -0.04 0.89 0.52 1xobA7 SER 95 H -0.04 0.15 0.13 -0.55 8.46 8.14 1xobA7 SER 95 HA -0.02 0.18 0.68 -0.75 4.49 4.57 1xobA7 SER 95 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 1xobA7 SER 95 HB3 -0.02 0.12 0.09 -0.04 3.93 4.09 1xobA7 LYS 96 H -0.01 0.22 0.15 -0.55 8.42 8.22 1xobA7 LYS 96 HA -0.01 0.11 0.29 -0.75 4.32 3.96 1xobA7 LYS 96 HB2 -0.00 0.05 0.16 -0.04 1.87 2.04 1xobA7 LYS 96 HB3 0.01 -0.01 0.12 -0.04 1.79 1.86 1xobA7 LYS 96 HG2 0.03 0.02 -0.11 -0.04 1.46 1.36 1xobA7 LYS 96 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 1xobA7 LYS 96 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 1xobA7 LYS 96 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1xobA7 LYS 96 HE2 0.02 0.03 -0.01 -0.04 2.99 2.98 1xobA7 LYS 96 HE3 0.04 0.02 -0.04 -0.04 2.99 2.97 1xobA7 GLY 97 H 0.01 0.08 -0.16 -0.55 8.43 7.81 1xobA7 GLY 97 HA2 0.03 0.12 0.36 -0.51 4.01 4.01 1xobA7 GLY 97 HA3 0.02 0.07 0.27 -0.51 4.01 3.86 1xobA7 GLN 98 H 0.00 0.04 -0.18 -0.55 8.47 7.78 1xobA7 GLN 98 HA 0.03 0.07 0.36 -0.75 4.36 4.06 1xobA7 GLN 98 HB2 -0.03 -0.05 0.12 -0.04 2.15 2.15 1xobA7 GLN 98 HB3 -0.03 0.08 0.03 -0.04 2.02 2.06 1xobA7 GLN 98 HG2 -0.00 -0.09 0.06 -0.04 2.40 2.33 1xobA7 GLN 98 HG3 -0.01 0.02 0.06 -0.04 2.39 2.41 1xobA7 GLN 98 HE21 0.02 -0.08 -0.09 -0.04 6.97 6.78 1xobA7 GLN 98 HE22 0.02 0.06 -0.02 -0.04 7.69 7.71 1xobA7 LEU 99 H -0.02 0.56 -0.31 -0.55 8.37 8.05 1xobA7 LEU 99 HA -0.06 0.03 0.37 -0.75 4.35 3.94 1xobA7 LEU 99 HB2 -0.07 -0.04 -0.10 -0.04 1.64 1.38 1xobA7 LEU 99 HB3 -0.02 0.09 0.06 -0.04 1.64 1.73 1xobA7 LEU 99 HG -0.04 0.04 -0.23 -0.04 1.64 1.36 1xobA7 LEU 99 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.74 1xobA7 LEU 99 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.63 1xobA7 LYS 100 H 0.05 0.67 -0.02 -0.55 8.42 8.56 1xobA7 LYS 100 HA 0.14 0.01 0.36 -0.75 4.32 4.07 1xobA7 LYS 100 HB2 0.09 0.07 0.17 -0.04 1.87 2.16 1xobA7 LYS 100 HB3 0.17 -0.01 0.01 -0.04 1.79 1.92 1xobA7 LYS 100 HG2 0.28 -0.01 0.01 -0.04 1.46 1.69 1xobA7 LYS 100 HG3 0.10 0.12 0.05 -0.04 1.46 1.69 1xobA7 LYS 100 HD2 0.08 -0.06 -0.06 -0.04 1.69 1.61 1xobA7 LYS 100 HD3 0.07 -0.02 -0.04 -0.04 1.68 1.66 1xobA7 LYS 100 HE2 0.17 0.01 -0.04 -0.04 2.99 3.09 1xobA7 LYS 100 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1xobA7 GLU 101 H 0.08 0.61 -0.16 -0.55 8.60 8.59 1xobA7 GLU 101 HA 0.08 0.01 0.39 -0.75 4.29 4.02 1xobA7 GLU 101 HB2 0.08 0.07 0.16 -0.04 2.09 2.36 1xobA7 GLU 101 HB3 0.07 -0.01 -0.01 -0.04 1.99 2.00 1xobA7 GLU 101 HG2 0.04 -0.01 -0.00 -0.04 2.34 2.33 1xobA7 GLU 101 HG3 0.05 0.09 0.01 -0.04 2.34 2.45 1xobA7 PHE 102 H 0.19 0.69 -0.05 -0.55 8.34 8.61 1xobA7 PHE 102 HA -0.00 -0.00 0.34 -0.75 4.62 4.20 1xobA7 PHE 102 HB2 -0.01 -0.01 0.09 -0.04 3.15 3.17 1xobA7 PHE 102 HB3 -0.02 0.10 0.18 -0.04 3.06 3.28 1xobA7 PHE 102 HD2 -0.03 0.01 -0.12 -0.04 7.28 7.10 1xobA7 PHE 102 HE2 -0.02 0.03 -0.16 -0.04 7.38 7.18 1xobA7 PHE 102 HZ -0.02 -0.07 -0.43 -0.04 7.32 6.76 1xobA7 LEU 103 H 0.20 0.69 -0.15 -0.55 8.37 8.56 1xobA7 LEU 103 HA -0.06 -0.01 0.37 -0.75 4.35 3.89 1xobA7 LEU 103 HB2 -0.06 0.10 0.12 -0.04 1.64 1.75 1xobA7 LEU 103 HB3 -0.23 -0.01 -0.05 -0.04 1.64 1.31 1xobA7 LEU 103 HG 0.12 0.12 -0.02 -0.04 1.64 1.83 1xobA7 LEU 103 HD13 -0.35 -0.03 -0.17 -0.04 0.93 0.34 1xobA7 LEU 103 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.75 1xobA7 ASP 104 H 0.11 0.70 -0.06 -0.55 8.40 8.60 1xobA7 ASP 104 HA 0.10 -0.01 0.37 -0.75 4.63 4.35 1xobA7 ASP 104 HB2 0.12 -0.00 0.11 -0.04 2.71 2.90 1xobA7 ASP 104 HB3 0.07 0.08 0.19 -0.04 2.70 3.00 1xobA7 ALA 105 H 0.01 0.70 -0.13 -0.55 8.40 8.43 1xobA7 ALA 105 HA -0.02 -0.03 0.35 -0.75 4.34 3.89 1xobA7 ALA 105 HB3 -0.04 0.00 0.07 -0.04 1.41 1.40 1xobA7 ASN 106 H -0.14 0.41 -0.33 -0.55 8.53 7.93 1xobA7 ASN 106 HA -0.14 0.04 0.49 -0.75 4.76 4.39 1xobA7 ASN 106 HB2 -0.23 0.07 0.14 -0.04 2.88 2.82 1xobA7 ASN 106 HB3 -0.16 -0.06 -0.08 -0.04 2.79 2.44 1xobA7 ASN 106 HD21 -0.74 0.58 0.01 -0.04 7.03 6.84 1xobA7 ASN 106 HD22 -1.07 -0.13 -0.10 -0.04 7.74 6.40 1xobA7 LEU 107 H -0.04 0.66 0.04 -0.55 8.37 8.48 1xobA7 LEU 107 HA -0.01 -0.00 0.44 -0.75 4.35 4.02 1xobA7 LEU 107 HB2 0.05 0.04 0.14 -0.04 1.64 1.83 1xobA7 LEU 107 HB3 0.04 -0.04 0.00 -0.04 1.64 1.60 1xobA7 LEU 107 HG -0.01 0.03 0.01 -0.04 1.64 1.63 1xobA7 LEU 107 HD13 0.17 -0.04 -0.18 -0.04 0.93 0.83 1xobA7 LEU 107 HD23 0.03 -0.01 0.02 -0.04 0.89 0.88 1xobA7 ALA 108 H -0.00 0.67 -0.15 -0.55 8.40 8.37 1xobA7 ALA 108 HA -0.00 -0.01 0.13 -0.75 4.34 3.71 1xobA7 ALA 108 HB3 -0.02 0.07 -0.11 -0.04 1.41 1.31