============================================================================= 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 -6.597 -7.805 -6.084 -99.200 -91.000 PHE 12 1.000 6.033 -5.905 -11.205 -99.200 -91.000 PHE 27 1.000 5.475 -4.043 -5.475 -99.200 -91.000 TRP 28 1.040 -2.332 -6.621 -1.652 -99.200 -91.000 TRP6 28 1.020 -3.738 -8.116 -0.417 -99.200 -91.000 TRP 31 1.040 1.833 -10.424 6.670 -99.200 -91.000 TRP6 31 1.020 3.347 -8.598 7.035 -99.200 -91.000 TYR 49 0.840 -6.670 10.293 -9.889 -99.200 -91.000 TYR 70 0.840 10.321 -3.961 -9.694 -99.200 -91.000 PHE 81 1.000 6.708 -0.452 -11.318 -99.200 -91.000 PHE 102 1.000 3.019 9.430 -5.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xobA4 SER 1 H 0.13 0.00 -0.08 -0.55 8.46 7.96 1xobA4 SER 1 HA -0.06 -0.04 0.16 -0.75 4.49 3.79 1xobA4 SER 1 HB2 0.04 -0.05 0.08 -0.04 3.95 3.98 1xobA4 SER 1 HB3 -0.01 0.00 0.03 -0.04 3.93 3.91 1xobA4 ASP 2 H -0.03 0.18 0.04 -0.55 8.40 8.04 1xobA4 ASP 2 HA -0.01 0.05 0.37 -0.75 4.63 4.29 1xobA4 ASP 2 HB2 -0.02 -0.02 -0.03 -0.04 2.71 2.61 1xobA4 ASP 2 HB3 -0.01 0.04 0.03 -0.04 2.70 2.72 1xobA4 LYS 3 H 0.00 0.44 0.52 -0.55 8.42 8.83 1xobA4 LYS 3 HA 0.01 0.13 0.62 -0.75 4.32 4.32 1xobA4 LYS 3 HB2 0.01 0.00 0.10 -0.04 1.87 1.94 1xobA4 LYS 3 HB3 0.01 0.06 -0.05 -0.04 1.79 1.77 1xobA4 LYS 3 HG2 0.00 -0.07 0.06 -0.04 1.46 1.41 1xobA4 LYS 3 HG3 0.01 0.02 -0.04 -0.04 1.46 1.42 1xobA4 LYS 3 HD2 0.01 0.06 -0.01 -0.04 1.69 1.72 1xobA4 LYS 3 HD3 0.00 -0.02 -0.15 -0.04 1.68 1.47 1xobA4 LYS 3 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 1xobA4 LYS 3 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1xobA4 ILE 4 H 0.02 0.34 -0.21 -0.55 8.25 7.84 1xobA4 ILE 4 HA 0.01 0.32 0.46 -0.75 4.18 4.22 1xobA4 ILE 4 HB 0.08 -0.08 -0.08 -0.04 1.89 1.77 1xobA4 ILE 4 HG12 -0.02 0.07 -0.23 -0.04 1.49 1.27 1xobA4 ILE 4 HG13 -0.01 0.04 -0.03 -0.04 1.21 1.18 1xobA4 ILE 4 HG23 -0.10 -0.01 -0.44 -0.04 0.93 0.34 1xobA4 ILE 4 HD13 -0.07 -0.02 -0.22 -0.04 0.88 0.52 1xobA4 ILE 5 H 0.01 0.67 0.34 -0.55 8.25 8.72 1xobA4 ILE 5 HA 0.07 0.09 0.57 -0.75 4.18 4.16 1xobA4 ILE 5 HB -0.02 -0.05 0.11 -0.04 1.89 1.89 1xobA4 ILE 5 HG12 -0.00 0.21 0.04 -0.04 1.49 1.70 1xobA4 ILE 5 HG13 -0.02 -0.02 -0.06 -0.04 1.21 1.07 1xobA4 ILE 5 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.66 1xobA4 ILE 5 HD13 0.01 0.00 -0.18 -0.04 0.88 0.67 1xobA4 HIS 6 H 0.22 0.21 0.10 -0.55 8.41 8.39 1xobA4 HIS 6 HA 0.08 0.20 0.78 -0.75 4.63 4.93 1xobA4 HIS 6 HB2 0.04 -0.00 0.17 -0.04 3.26 3.44 1xobA4 HIS 6 HB3 0.10 -0.00 0.04 -0.04 3.20 3.29 1xobA4 HIS 6 HD2 -0.00 0.05 -0.33 -0.04 6.97 6.65 1xobA4 HIS 6 HE1 -0.10 -0.03 -0.07 -0.04 7.75 7.50 1xobA4 LEU 7 H -0.00 0.69 0.37 -0.55 8.37 8.87 1xobA4 LEU 7 HA 0.01 0.07 0.53 -0.75 4.35 4.21 1xobA4 LEU 7 HB2 -0.05 -0.01 -0.08 -0.04 1.64 1.46 1xobA4 LEU 7 HB3 0.00 -0.05 -0.04 -0.04 1.64 1.51 1xobA4 LEU 7 HG -0.06 0.11 -0.18 -0.04 1.64 1.47 1xobA4 LEU 7 HD13 -0.20 -0.00 -0.19 -0.04 0.93 0.51 1xobA4 LEU 7 HD23 -0.12 0.01 -0.19 -0.04 0.89 0.55 1xobA4 THR 8 H 0.03 0.19 0.20 -0.55 8.28 8.16 1xobA4 THR 8 HA -0.01 0.20 0.66 -0.75 4.39 4.49 1xobA4 THR 8 HB 0.01 -0.01 0.13 -0.04 4.32 4.40 1xobA4 THR 8 HG23 0.03 0.07 -0.18 -0.04 1.22 1.10 1xobA4 ASP 9 H -0.01 0.24 0.13 -0.55 8.40 8.21 1xobA4 ASP 9 HA -0.02 0.12 0.37 -0.75 4.63 4.34 1xobA4 ASP 9 HB2 -0.04 -0.01 0.13 -0.04 2.71 2.74 1xobA4 ASP 9 HB3 -0.01 0.02 0.13 -0.04 2.70 2.81 1xobA4 ASP 10 H 0.02 0.06 -0.14 -0.55 8.40 7.80 1xobA4 ASP 10 HA 0.04 0.13 0.37 -0.75 4.63 4.41 1xobA4 ASP 10 HB2 0.02 0.03 0.08 -0.04 2.71 2.80 1xobA4 ASP 10 HB3 0.02 -0.06 0.05 -0.04 2.70 2.66 1xobA4 SER 11 H 0.04 0.01 -0.28 -0.55 8.46 7.68 1xobA4 SER 11 HA 0.01 0.15 0.50 -0.75 4.49 4.39 1xobA4 SER 11 HB2 -0.02 0.06 0.01 -0.04 3.95 3.96 1xobA4 SER 11 HB3 0.01 0.06 0.05 -0.04 3.93 4.01 1xobA4 PHE 12 H 0.14 0.49 -0.15 -0.55 8.34 8.27 1xobA4 PHE 12 HA -0.15 -0.03 0.28 -0.75 4.62 3.97 1xobA4 PHE 12 HB2 -0.08 0.04 0.11 -0.04 3.15 3.18 1xobA4 PHE 12 HB3 -0.04 0.12 0.10 -0.04 3.06 3.20 1xobA4 PHE 12 HD2 -0.15 -0.02 -0.18 -0.04 7.28 6.90 1xobA4 PHE 12 HE2 -0.48 0.04 -0.11 -0.04 7.38 6.80 1xobA4 PHE 12 HZ -0.75 0.07 -0.08 -0.04 7.32 6.52 1xobA4 ASP 13 H 0.15 0.28 -0.25 -0.55 8.40 8.03 1xobA4 ASP 13 HA 0.07 0.04 0.39 -0.75 4.63 4.37 1xobA4 ASP 13 HB2 0.05 0.03 0.10 -0.04 2.71 2.84 1xobA4 ASP 13 HB3 0.05 0.05 -0.01 -0.04 2.70 2.75 1xobA4 THR 14 H -0.01 0.17 -0.10 -0.55 8.28 7.79 1xobA4 THR 14 HA -0.03 0.07 0.36 -0.75 4.39 4.03 1xobA4 THR 14 HB -0.03 0.02 0.09 -0.04 4.32 4.35 1xobA4 THR 14 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.13 1xobA4 ASP 15 H -0.11 0.58 -0.10 -0.55 8.40 8.22 1xobA4 ASP 15 HA -0.10 0.10 0.34 -0.75 4.63 4.21 1xobA4 ASP 15 HB2 -0.19 -0.07 -0.12 -0.04 2.71 2.29 1xobA4 ASP 15 HB3 -0.16 0.01 -0.17 -0.04 2.70 2.34 1xobA4 VAL 16 H -0.44 0.45 -0.02 -0.55 8.24 7.68 1xobA4 VAL 16 HA -0.42 0.09 0.54 -0.75 4.13 3.59 1xobA4 VAL 16 HB -1.66 0.06 0.09 -0.04 2.12 0.57 1xobA4 VAL 16 HG13 -1.62 0.00 -0.13 -0.04 0.97 -0.82 1xobA4 VAL 16 HG23 -0.90 -0.04 -0.09 -0.04 0.95 -0.12 1xobA4 LEU 17 H -0.36 0.36 0.14 -0.55 8.37 7.96 1xobA4 LEU 17 HA -0.08 0.05 0.49 -0.75 4.35 4.05 1xobA4 LEU 17 HB2 0.00 0.06 0.21 -0.04 1.64 1.87 1xobA4 LEU 17 HB3 0.05 0.01 0.09 -0.04 1.64 1.76 1xobA4 LEU 17 HG -0.03 -0.06 -0.04 -0.04 1.64 1.48 1xobA4 LEU 17 HD13 0.28 -0.02 -0.01 -0.04 0.93 1.14 1xobA4 LEU 17 HD23 0.13 0.01 -0.04 -0.04 0.89 0.94 1xobA4 LYS 18 H -0.09 0.51 -0.17 -0.55 8.42 8.12 1xobA4 LYS 18 HA -0.02 0.12 0.58 -0.75 4.32 4.25 1xobA4 LYS 18 HB2 -0.04 0.17 0.16 -0.04 1.87 2.12 1xobA4 LYS 18 HB3 -0.02 -0.06 0.14 -0.04 1.79 1.81 1xobA4 LYS 18 HG2 -0.00 0.01 -0.09 -0.04 1.46 1.34 1xobA4 LYS 18 HG3 -0.01 0.03 -0.10 -0.04 1.46 1.33 1xobA4 LYS 18 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 1xobA4 LYS 18 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1xobA4 LYS 18 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 1xobA4 LYS 18 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 1xobA4 ALA 19 H -0.08 0.29 -1.00 -0.55 8.40 7.06 1xobA4 ALA 19 HA -0.07 0.11 0.37 -0.75 4.34 3.99 1xobA4 ALA 19 HB3 -0.07 -0.05 0.12 -0.04 1.41 1.36 1xobA4 ASP 20 H -0.03 0.15 0.08 -0.55 8.40 8.05 1xobA4 ASP 20 HA -0.01 0.17 0.79 -0.75 4.63 4.83 1xobA4 ASP 20 HB2 -0.02 0.07 0.06 -0.04 2.71 2.78 1xobA4 ASP 20 HB3 -0.02 -0.03 0.19 -0.04 2.70 2.81 1xobA4 GLY 21 H -0.01 0.28 -0.27 -0.55 8.43 7.88 1xobA4 GLY 21 HA2 -0.00 0.06 0.28 -0.51 4.01 3.84 1xobA4 GLY 21 HA3 -0.00 0.17 0.66 -0.51 4.01 4.33 1xobA4 ALA 22 H 0.00 0.27 0.18 -0.55 8.40 8.30 1xobA4 ALA 22 HA 0.01 0.15 0.73 -0.75 4.34 4.48 1xobA4 ALA 22 HB3 -0.01 0.05 0.09 -0.04 1.41 1.49 1xobA4 ILE 23 H 0.05 0.79 0.29 -0.55 8.25 8.83 1xobA4 ILE 23 HA -0.00 0.21 0.96 -0.75 4.18 4.59 1xobA4 ILE 23 HB -0.03 -0.02 0.15 -0.04 1.89 1.95 1xobA4 ILE 23 HG12 -0.03 0.02 -0.43 -0.04 1.49 1.01 1xobA4 ILE 23 HG13 -0.04 0.10 -0.17 -0.04 1.21 1.07 1xobA4 ILE 23 HG23 -0.08 -0.02 -0.23 -0.04 0.93 0.56 1xobA4 ILE 23 HD13 -0.11 -0.03 -0.09 -0.04 0.88 0.61 1xobA4 LEU 24 H 0.01 0.65 0.12 -0.55 8.37 8.60 1xobA4 LEU 24 HA 0.11 0.14 0.78 -0.75 4.35 4.63 1xobA4 LEU 24 HB2 0.00 0.03 -0.08 -0.04 1.64 1.55 1xobA4 LEU 24 HB3 0.00 -0.06 0.11 -0.04 1.64 1.65 1xobA4 LEU 24 HG 0.03 -0.01 -0.13 -0.04 1.64 1.49 1xobA4 LEU 24 HD13 0.06 -0.02 -0.36 -0.04 0.93 0.57 1xobA4 LEU 24 HD23 0.16 0.01 -0.28 -0.04 0.89 0.74 1xobA4 VAL 25 H 0.24 0.84 0.32 -0.55 8.24 9.09 1xobA4 VAL 25 HA 0.05 0.09 0.66 -0.75 4.13 4.18 1xobA4 VAL 25 HB 0.54 0.03 0.20 -0.04 2.12 2.86 1xobA4 VAL 25 HG13 -0.11 -0.03 -0.27 -0.04 0.97 0.52 1xobA4 VAL 25 HG23 -0.10 0.03 -0.14 -0.04 0.95 0.70 1xobA4 ASP 26 H 0.07 0.75 0.22 -0.55 8.40 8.89 1xobA4 ASP 26 HA 0.20 0.17 0.70 -0.75 4.63 4.95 1xobA4 ASP 26 HB2 0.04 0.01 -0.01 -0.04 2.71 2.71 1xobA4 ASP 26 HB3 0.01 0.08 0.28 -0.04 2.70 3.03 1xobA4 PHE 27 H 0.53 0.89 0.35 -0.55 8.34 9.55 1xobA4 PHE 27 HA 0.11 0.13 0.73 -0.75 4.62 4.83 1xobA4 PHE 27 HB2 0.07 -0.01 0.27 -0.04 3.15 3.45 1xobA4 PHE 27 HB3 0.03 -0.04 0.06 -0.04 3.06 3.07 1xobA4 PHE 27 HD2 0.09 0.10 -0.05 -0.04 7.28 7.38 1xobA4 PHE 27 HE2 0.22 0.06 -0.15 -0.04 7.38 7.47 1xobA4 PHE 27 HZ 0.15 0.03 -0.07 -0.04 7.32 7.39 1xobA4 TRP 28 H 0.06 0.73 0.45 -0.55 7.97 8.67 1xobA4 TRP 28 HA -0.09 0.10 0.83 -0.75 4.62 4.70 1xobA4 TRP 28 HB2 -0.12 -0.02 0.05 -0.04 3.23 3.10 1xobA4 TRP 28 HB3 -0.07 0.08 -0.18 -0.04 3.23 3.02 1xobA4 TRP 28 HD1 -0.12 0.15 0.00 -0.04 7.22 7.21 1xobA4 TRP 28 HE1 -0.20 0.00 -0.38 -0.04 10.20 9.58 1xobA4 TRP 28 HE3 -0.12 0.12 -0.41 -0.04 7.59 7.14 1xobA4 TRP 28 HZ2 0.10 0.05 -0.09 -0.04 7.44 7.45 1xobA4 TRP 28 HZ3 -0.04 0.04 -0.16 -0.04 7.13 6.93 1xobA4 TRP 28 HH2 0.03 0.05 -0.07 -0.04 7.19 7.16 1xobA4 ALA 29 H -0.01 0.37 0.18 -0.55 8.40 8.39 1xobA4 ALA 29 HA -0.63 -0.00 0.78 -0.75 4.34 3.74 1xobA4 ALA 29 HB3 -1.08 0.04 -0.01 -0.04 1.41 0.32 1xobA4 GLU 30 H -0.39 0.13 0.13 -0.55 8.60 7.93 1xobA4 GLU 30 HA 0.29 0.13 0.32 -0.75 4.29 4.27 1xobA4 GLU 30 HB2 0.05 -0.05 0.14 -0.04 2.09 2.19 1xobA4 GLU 30 HB3 0.13 0.11 -0.00 -0.04 1.99 2.18 1xobA4 GLU 30 HG2 0.21 0.09 0.01 -0.04 2.34 2.61 1xobA4 GLU 30 HG3 -0.32 -0.12 0.04 -0.04 2.34 1.90 1xobA4 TRP 31 H -0.20 0.03 -0.08 -0.55 7.97 7.17 1xobA4 TRP 31 HA 0.05 0.13 0.39 -0.75 4.62 4.43 1xobA4 TRP 31 HB2 0.02 0.06 0.03 -0.04 3.23 3.31 1xobA4 TRP 31 HB3 0.02 0.03 0.08 -0.04 3.23 3.32 1xobA4 TRP 31 HD1 -0.01 0.00 0.05 -0.04 7.22 7.22 1xobA4 TRP 31 HE1 -0.04 0.01 0.01 -0.04 10.20 10.14 1xobA4 TRP 31 HE3 0.03 0.01 -0.30 -0.04 7.59 7.29 1xobA4 TRP 31 HZ2 -0.01 0.02 -0.05 -0.04 7.44 7.37 1xobA4 TRP 31 HZ3 0.02 0.05 -0.05 -0.04 7.13 7.11 1xobA4 TRP 31 HH2 0.01 0.04 -0.03 -0.04 7.19 7.17 1xobA4 CYS 32 H -0.73 0.04 -0.59 -0.55 8.50 6.66 1xobA4 CYS 32 HA 0.07 0.13 0.51 -0.75 4.58 4.53 1xobA4 CYS 32 HB2 -0.96 -0.00 0.02 -0.04 2.97 1.99 1xobA4 CYS 32 HB3 -0.49 -0.05 0.13 -0.04 2.97 2.52 1xobA4 GLY 33 H 0.09 0.54 0.20 -0.55 8.43 8.72 1xobA4 GLY 33 HA2 0.04 0.07 0.33 -0.51 4.01 3.93 1xobA4 GLY 33 HA3 0.05 0.07 0.35 -0.51 4.01 3.96 1xobA4 PRO 34 HA -0.00 0.03 0.37 -0.51 4.44 4.33 1xobA4 PRO 34 HB2 -0.00 0.09 0.04 -0.04 2.28 2.37 1xobA4 PRO 34 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.07 1xobA4 PRO 34 HG2 0.02 0.09 0.05 -0.04 2.03 2.16 1xobA4 PRO 34 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1xobA4 PRO 34 HD2 0.02 0.08 -0.26 -0.04 3.68 3.48 1xobA4 PRO 34 HD3 0.04 0.12 0.11 -0.04 3.65 3.87 1xobA4 CYS 35 H -0.01 0.73 -0.25 -0.55 8.50 8.42 1xobA4 CYS 35 HA -0.03 -0.00 0.41 -0.75 4.58 4.20 1xobA4 CYS 35 HB2 0.08 0.20 0.09 -0.04 2.97 3.29 1xobA4 CYS 35 HB3 0.06 -0.09 0.01 -0.04 2.97 2.92 1xobA4 LYS 36 H -0.02 0.64 -0.04 -0.55 8.42 8.43 1xobA4 LYS 36 HA -0.13 0.00 0.43 -0.75 4.32 3.87 1xobA4 LYS 36 HB2 -0.01 0.12 0.10 -0.04 1.87 2.03 1xobA4 LYS 36 HB3 -0.04 -0.03 0.08 -0.04 1.79 1.76 1xobA4 LYS 36 HG2 -0.04 -0.07 0.00 -0.04 1.46 1.31 1xobA4 LYS 36 HG3 0.02 0.05 0.05 -0.04 1.46 1.53 1xobA4 LYS 36 HD2 0.07 0.04 0.02 -0.04 1.69 1.78 1xobA4 LYS 36 HD3 0.04 0.01 0.04 -0.04 1.68 1.72 1xobA4 LYS 36 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1xobA4 LYS 36 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1xobA4 MET 37 H -0.03 0.23 -0.34 -0.55 8.47 7.78 1xobA4 MET 37 HA -0.03 0.09 0.56 -0.75 4.52 4.38 1xobA4 MET 37 HB2 -0.02 0.07 0.20 -0.04 2.15 2.36 1xobA4 MET 37 HB3 -0.02 -0.03 0.04 -0.04 2.03 1.99 1xobA4 MET 37 HG2 -0.00 -0.01 -0.00 -0.04 2.63 2.57 1xobA4 MET 37 HG3 -0.01 0.02 -0.00 -0.04 2.56 2.53 1xobA4 MET 37 HE3 0.01 0.00 -0.06 -0.04 2.10 2.01 1xobA4 ILE 38 H -0.05 0.58 0.04 -0.55 8.25 8.27 1xobA4 ILE 38 HA -0.04 0.04 0.59 -0.75 4.18 4.03 1xobA4 ILE 38 HB -0.04 -0.06 0.05 -0.04 1.89 1.80 1xobA4 ILE 38 HG12 -0.05 0.07 0.12 -0.04 1.49 1.59 1xobA4 ILE 38 HG13 -0.09 0.08 -0.06 -0.04 1.21 1.10 1xobA4 ILE 38 HG23 -0.03 0.04 0.05 -0.04 0.93 0.95 1xobA4 ILE 38 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.70 1xobA4 ALA 39 H -0.11 0.48 -0.22 -0.55 8.40 8.00 1xobA4 ALA 39 HA -0.16 -0.04 0.31 -0.75 4.34 3.69 1xobA4 ALA 39 HB3 -0.19 0.06 0.07 -0.04 1.41 1.31 1xobA4 PRO 40 HA -0.04 0.03 0.40 -0.51 4.44 4.31 1xobA4 PRO 40 HB2 -0.02 0.01 0.00 -0.04 2.28 2.23 1xobA4 PRO 40 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 1xobA4 PRO 40 HG2 -0.03 0.10 0.08 -0.04 2.03 2.13 1xobA4 PRO 40 HG3 -0.03 0.03 0.09 -0.04 2.03 2.08 1xobA4 PRO 40 HD2 -0.06 0.18 -0.37 -0.04 3.68 3.39 1xobA4 PRO 40 HD3 -0.06 0.11 0.11 -0.04 3.65 3.76 1xobA4 ILE 41 H -0.04 0.35 -0.29 -0.55 8.25 7.73 1xobA4 ILE 41 HA -0.01 -0.01 0.45 -0.75 4.18 3.85 1xobA4 ILE 41 HB -0.03 0.12 0.17 -0.04 1.89 2.11 1xobA4 ILE 41 HG12 -0.01 -0.08 0.08 -0.04 1.49 1.44 1xobA4 ILE 41 HG13 -0.02 0.19 0.18 -0.04 1.21 1.52 1xobA4 ILE 41 HG23 -0.00 -0.03 -0.05 -0.04 0.93 0.81 1xobA4 ILE 41 HD13 -0.02 -0.05 0.06 -0.04 0.88 0.83 1xobA4 LEU 42 H -0.05 0.71 -0.04 -0.55 8.37 8.45 1xobA4 LEU 42 HA -0.03 -0.02 0.33 -0.75 4.35 3.88 1xobA4 LEU 42 HB2 -0.09 0.15 0.07 -0.04 1.64 1.73 1xobA4 LEU 42 HB3 -0.06 -0.04 -0.06 -0.04 1.64 1.44 1xobA4 LEU 42 HG -0.05 0.00 -0.08 -0.04 1.64 1.47 1xobA4 LEU 42 HD13 -0.09 -0.01 -0.15 -0.04 0.93 0.65 1xobA4 LEU 42 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.74 1xobA4 ASP 43 H -0.04 0.59 -0.22 -0.55 8.40 8.18 1xobA4 ASP 43 HA -0.01 -0.01 0.44 -0.75 4.63 4.28 1xobA4 ASP 43 HB2 -0.02 0.12 0.19 -0.04 2.71 2.95 1xobA4 ASP 43 HB3 -0.01 -0.04 0.04 -0.04 2.70 2.65 1xobA4 GLU 44 H -0.00 0.67 -0.02 -0.55 8.60 8.69 1xobA4 GLU 44 HA 0.02 -0.00 0.45 -0.75 4.29 4.00 1xobA4 GLU 44 HB2 0.02 0.11 0.26 -0.04 2.09 2.43 1xobA4 GLU 44 HB3 0.03 -0.06 0.06 -0.04 1.99 1.98 1xobA4 GLU 44 HG2 0.01 -0.04 0.06 -0.04 2.34 2.33 1xobA4 GLU 44 HG3 -0.00 0.17 0.11 -0.04 2.34 2.57 1xobA4 ILE 45 H 0.03 0.71 -0.04 -0.55 8.25 8.40 1xobA4 ILE 45 HA 0.20 -0.03 0.36 -0.75 4.18 3.95 1xobA4 ILE 45 HB -0.02 0.11 0.11 -0.04 1.89 2.05 1xobA4 ILE 45 HG12 0.02 0.15 -0.02 -0.04 1.49 1.61 1xobA4 ILE 45 HG13 -0.02 -0.06 -0.13 -0.04 1.21 0.95 1xobA4 ILE 45 HG23 -0.23 -0.00 -0.18 -0.04 0.93 0.47 1xobA4 ILE 45 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.84 1xobA4 ALA 46 H 0.02 0.66 -0.19 -0.55 8.40 8.34 1xobA4 ALA 46 HA 0.03 0.01 0.32 -0.75 4.34 3.95 1xobA4 ALA 46 HB3 0.01 0.04 0.03 -0.04 1.41 1.44 1xobA4 ASP 47 H 0.04 0.51 -0.20 -0.55 8.40 8.20 1xobA4 ASP 47 HA 0.03 0.02 0.55 -0.75 4.63 4.47 1xobA4 ASP 47 HB2 0.02 -0.04 0.13 -0.04 2.71 2.77 1xobA4 ASP 47 HB3 0.03 0.08 0.23 -0.04 2.70 2.99 1xobA4 GLU 48 H 0.08 0.69 0.12 -0.55 8.60 8.93 1xobA4 GLU 48 HA -0.01 -0.02 0.39 -0.75 4.29 3.89 1xobA4 GLU 48 HB2 0.23 0.04 0.16 -0.04 2.09 2.48 1xobA4 GLU 48 HB3 -0.08 -0.04 0.00 -0.04 1.99 1.83 1xobA4 GLU 48 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.30 1xobA4 GLU 48 HG3 0.04 0.10 0.08 -0.04 2.34 2.52 1xobA4 TYR 49 H 0.31 0.73 -0.16 -0.55 8.29 8.62 1xobA4 TYR 49 HA -0.00 0.12 0.67 -0.75 4.56 4.59 1xobA4 TYR 49 HB2 0.00 0.12 0.04 -0.04 3.06 3.19 1xobA4 TYR 49 HB3 -0.00 -0.14 0.14 -0.04 2.98 2.94 1xobA4 TYR 49 HD2 -0.00 0.09 -0.02 -0.04 7.15 7.18 1xobA4 TYR 49 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.71 1xobA4 GLN 50 H 0.07 0.47 -0.49 -0.55 8.47 7.97 1xobA4 GLN 50 HA 0.05 0.05 0.53 -0.75 4.36 4.23 1xobA4 GLN 50 HB2 0.03 0.11 0.36 -0.04 2.15 2.61 1xobA4 GLN 50 HB3 0.02 -0.01 0.22 -0.04 2.02 2.20 1xobA4 GLN 50 HG2 0.01 -0.04 -0.12 -0.04 2.40 2.22 1xobA4 GLN 50 HG3 0.02 -0.03 0.10 -0.04 2.39 2.44 1xobA4 GLN 50 HE21 0.01 0.15 0.11 -0.04 6.97 7.20 1xobA4 GLN 50 HE22 0.01 -0.09 0.04 -0.04 7.69 7.60 1xobA4 GLY 51 H 0.03 0.17 0.21 -0.55 8.43 8.28 1xobA4 GLY 51 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 1xobA4 GLY 51 HA3 0.01 0.09 0.52 -0.51 4.01 4.12 1xobA4 LYS 52 H 0.06 0.51 -0.53 -0.55 8.42 7.91 1xobA4 LYS 52 HA 0.04 0.10 0.74 -0.75 4.32 4.45 1xobA4 LYS 52 HB2 0.17 0.01 0.08 -0.04 1.87 2.09 1xobA4 LYS 52 HB3 0.09 -0.06 0.03 -0.04 1.79 1.82 1xobA4 LYS 52 HG2 0.02 -0.02 -0.12 -0.04 1.46 1.29 1xobA4 LYS 52 HG3 0.03 0.18 -0.23 -0.04 1.46 1.40 1xobA4 LYS 52 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 1xobA4 LYS 52 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 1xobA4 LYS 52 HE2 -0.04 0.12 0.02 -0.04 2.99 3.04 1xobA4 LYS 52 HE3 -0.08 -0.06 0.01 -0.04 2.99 2.83 1xobA4 LEU 53 H 0.09 0.68 0.22 -0.55 8.37 8.82 1xobA4 LEU 53 HA 0.01 0.22 0.80 -0.75 4.35 4.62 1xobA4 LEU 53 HB2 -0.02 0.02 -0.15 -0.04 1.64 1.45 1xobA4 LEU 53 HB3 -0.02 -0.00 0.03 -0.04 1.64 1.61 1xobA4 LEU 53 HG -0.06 -0.04 -0.50 -0.04 1.64 1.00 1xobA4 LEU 53 HD13 -0.05 0.02 -0.24 -0.04 0.93 0.62 1xobA4 LEU 53 HD23 -0.27 -0.02 -0.17 -0.04 0.89 0.38 1xobA4 THR 54 H -0.00 0.78 0.26 -0.55 8.28 8.77 1xobA4 THR 54 HA -0.00 0.11 0.70 -0.75 4.39 4.44 1xobA4 THR 54 HB -0.02 -0.04 0.18 -0.04 4.32 4.40 1xobA4 THR 54 HG23 -0.03 -0.00 -0.12 -0.04 1.22 1.03 1xobA4 VAL 55 H -0.01 0.30 0.18 -0.55 8.24 8.16 1xobA4 VAL 55 HA -0.02 0.08 0.72 -0.75 4.13 4.15 1xobA4 VAL 55 HB -0.01 0.00 0.08 -0.04 2.12 2.14 1xobA4 VAL 55 HG13 -0.03 -0.00 -0.10 -0.04 0.97 0.80 1xobA4 VAL 55 HG23 -0.04 0.04 -0.14 -0.04 0.95 0.77 1xobA4 ALA 56 H -0.01 0.76 0.44 -0.55 8.40 9.03 1xobA4 ALA 56 HA -0.05 0.02 0.91 -0.75 4.34 4.47 1xobA4 ALA 56 HB3 -0.06 0.01 -0.10 -0.04 1.41 1.22 1xobA4 LYS 57 H -0.13 0.75 0.28 -0.55 8.42 8.77 1xobA4 LYS 57 HA 0.01 0.24 0.93 -0.75 4.32 4.75 1xobA4 LYS 57 HB2 -0.72 -0.01 -0.06 -0.04 1.87 1.04 1xobA4 LYS 57 HB3 -0.28 -0.05 -0.09 -0.04 1.79 1.34 1xobA4 LYS 57 HG2 -0.33 0.04 0.00 -0.04 1.46 1.13 1xobA4 LYS 57 HG3 -0.23 0.02 -0.30 -0.04 1.46 0.90 1xobA4 LYS 57 HD2 -0.38 0.01 -0.13 -0.04 1.69 1.14 1xobA4 LYS 57 HD3 -1.00 -0.04 -0.11 -0.04 1.68 0.50 1xobA4 LYS 57 HE2 -0.26 0.02 -0.09 -0.04 2.99 2.63 1xobA4 LYS 57 HE3 -0.38 -0.01 -0.05 -0.04 2.99 2.50 1xobA4 LEU 58 H 0.24 0.80 0.23 -0.55 8.37 9.09 1xobA4 LEU 58 HA -0.03 0.26 0.87 -0.75 4.35 4.70 1xobA4 LEU 58 HB2 -0.24 0.01 -0.27 -0.04 1.64 1.10 1xobA4 LEU 58 HB3 -0.54 -0.01 -0.06 -0.04 1.64 0.99 1xobA4 LEU 58 HG -0.15 0.08 -0.23 -0.04 1.64 1.30 1xobA4 LEU 58 HD13 -0.23 -0.01 -0.26 -0.04 0.93 0.39 1xobA4 LEU 58 HD23 -0.32 -0.02 -0.37 -0.04 0.89 0.14 1xobA4 ASN 59 H -0.11 0.33 0.10 -0.55 8.53 8.30 1xobA4 ASN 59 HA -1.47 0.16 0.63 -0.75 4.76 3.32 1xobA4 ASN 59 HB2 -0.46 0.09 0.07 -0.04 2.88 2.53 1xobA4 ASN 59 HB3 -0.24 0.05 0.21 -0.04 2.79 2.77 1xobA4 ASN 59 HD21 -1.41 0.10 -0.03 -0.04 7.03 5.65 1xobA4 ASN 59 HD22 -0.59 -0.04 0.02 -0.04 7.74 7.09 1xobA4 ILE 60 H -0.45 0.81 0.44 -0.55 8.25 8.50 1xobA4 ILE 60 HA -0.09 0.23 0.29 -0.75 4.18 3.86 1xobA4 ILE 60 HB 0.04 0.05 -0.00 -0.04 1.89 1.94 1xobA4 ILE 60 HG12 -0.06 -0.02 -0.18 -0.04 1.49 1.19 1xobA4 ILE 60 HG13 -0.20 -0.14 0.10 -0.04 1.21 0.92 1xobA4 ILE 60 HG23 0.10 0.04 -0.01 -0.04 0.93 1.02 1xobA4 ILE 60 HD13 0.15 0.01 -0.23 -0.04 0.88 0.77 1xobA4 ASP 61 H -0.28 0.05 -0.09 -0.55 8.40 7.54 1xobA4 ASP 61 HA 0.05 0.13 0.37 -0.75 4.63 4.42 1xobA4 ASP 61 HB2 -0.15 -0.04 0.08 -0.04 2.71 2.57 1xobA4 ASP 61 HB3 0.03 0.11 0.04 -0.04 2.70 2.84 1xobA4 GLN 62 H -0.16 0.01 -0.29 -0.55 8.47 7.49 1xobA4 GLN 62 HA -0.04 0.14 0.62 -0.75 4.36 4.33 1xobA4 GLN 62 HB2 -0.09 0.05 0.09 -0.04 2.15 2.16 1xobA4 GLN 62 HB3 -0.04 0.01 0.07 -0.04 2.02 2.02 1xobA4 GLN 62 HG2 -0.10 -0.13 -0.01 -0.04 2.40 2.13 1xobA4 GLN 62 HG3 -0.04 0.03 0.02 -0.04 2.39 2.36 1xobA4 GLN 62 HE21 -0.03 -0.09 -0.33 -0.04 6.97 6.48 1xobA4 GLN 62 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.64 1xobA4 ASN 63 H -0.10 0.25 -0.23 -0.55 8.53 7.90 1xobA4 ASN 63 HA -0.03 0.11 0.81 -0.75 4.76 4.89 1xobA4 ASN 63 HB2 -0.10 0.12 0.07 -0.04 2.88 2.94 1xobA4 ASN 63 HB3 -0.06 -0.14 0.12 -0.04 2.79 2.67 1xobA4 ASN 63 HD21 -0.11 0.47 0.15 -0.04 7.03 7.50 1xobA4 ASN 63 HD22 -0.04 0.02 0.06 -0.04 7.74 7.73 1xobA4 PRO 64 HA 0.02 0.11 0.41 -0.51 4.44 4.48 1xobA4 PRO 64 HB2 0.01 0.02 0.00 -0.04 2.28 2.27 1xobA4 PRO 64 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 1xobA4 PRO 64 HG2 -0.00 -0.11 0.12 -0.04 2.03 2.00 1xobA4 PRO 64 HG3 0.00 0.10 0.06 -0.04 2.03 2.15 1xobA4 PRO 64 HD2 -0.01 0.15 0.03 -0.04 3.68 3.81 1xobA4 PRO 64 HD3 -0.01 0.30 -0.38 -0.04 3.65 3.52 1xobA4 GLY 65 H -0.00 0.17 -0.03 -0.55 8.43 8.02 1xobA4 GLY 65 HA2 -0.01 0.08 0.31 -0.51 4.01 3.88 1xobA4 GLY 65 HA3 -0.01 0.04 0.26 -0.51 4.01 3.79 1xobA4 THR 66 H -0.01 0.10 -0.42 -0.55 8.28 7.39 1xobA4 THR 66 HA -0.00 0.04 0.31 -0.75 4.39 3.98 1xobA4 THR 66 HB 0.10 0.04 -0.10 -0.04 4.32 4.32 1xobA4 THR 66 HG23 -0.57 -0.00 -0.05 -0.04 1.22 0.56 1xobA4 ALA 67 H 0.10 0.62 -0.20 -0.55 8.40 8.36 1xobA4 ALA 67 HA 0.09 -0.02 0.37 -0.75 4.34 4.03 1xobA4 ALA 67 HB3 0.07 0.01 0.07 -0.04 1.41 1.53 1xobA4 PRO 68 HA -0.04 0.07 0.43 -0.51 4.44 4.39 1xobA4 PRO 68 HB2 -0.04 0.05 -0.01 -0.04 2.28 2.23 1xobA4 PRO 68 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 1xobA4 PRO 68 HG2 -0.02 0.13 0.11 -0.04 2.03 2.20 1xobA4 PRO 68 HG3 -0.01 -0.02 0.02 -0.04 2.03 1.99 1xobA4 PRO 68 HD2 0.02 0.22 0.04 -0.04 3.68 3.92 1xobA4 PRO 68 HD3 0.01 0.07 0.08 -0.04 3.65 3.77 1xobA4 LYS 69 H -0.06 0.49 -0.25 -0.55 8.42 8.05 1xobA4 LYS 69 HA -0.21 0.01 0.34 -0.75 4.32 3.71 1xobA4 LYS 69 HB2 -0.09 0.04 0.07 -0.04 1.87 1.85 1xobA4 LYS 69 HB3 -0.40 -0.02 -0.02 -0.04 1.79 1.31 1xobA4 LYS 69 HG2 -0.10 -0.01 -0.00 -0.04 1.46 1.31 1xobA4 LYS 69 HG3 -0.07 0.10 -0.02 -0.04 1.46 1.44 1xobA4 LYS 69 HD2 -0.05 -0.11 -0.30 -0.04 1.69 1.19 1xobA4 LYS 69 HD3 -0.02 0.02 -0.07 -0.04 1.68 1.56 1xobA4 LYS 69 HE2 -0.02 0.04 -0.05 -0.04 2.99 2.92 1xobA4 LYS 69 HE3 -0.03 -0.05 -0.10 -0.04 2.99 2.78 1xobA4 TYR 70 H -0.08 0.43 -0.35 -0.55 8.29 7.74 1xobA4 TYR 70 HA 0.03 0.16 0.75 -0.75 4.56 4.75 1xobA4 TYR 70 HB2 -0.09 0.05 0.08 -0.04 3.06 3.06 1xobA4 TYR 70 HB3 -0.03 -0.05 0.13 -0.04 2.98 2.98 1xobA4 TYR 70 HD2 0.11 0.07 -0.01 -0.04 7.15 7.28 1xobA4 TYR 70 HE2 0.04 -0.03 -0.06 -0.04 6.85 6.77 1xobA4 GLY 71 H -0.11 0.48 -0.38 -0.55 8.43 7.88 1xobA4 GLY 71 HA2 -0.05 -0.01 0.31 -0.51 4.01 3.75 1xobA4 GLY 71 HA3 -0.05 -0.02 0.29 -0.51 4.01 3.71 1xobA4 ILE 72 H -0.07 0.49 -0.29 -0.55 8.25 7.83 1xobA4 ILE 72 HA -0.14 0.00 0.31 -0.75 4.18 3.60 1xobA4 ILE 72 HB -0.06 -0.05 0.01 -0.04 1.89 1.75 1xobA4 ILE 72 HG12 -0.32 -0.10 -0.05 -0.04 1.49 0.98 1xobA4 ILE 72 HG13 -0.40 -0.03 -0.02 -0.04 1.21 0.71 1xobA4 ILE 72 HG23 -0.01 -0.04 -0.32 -0.04 0.93 0.51 1xobA4 ILE 72 HD13 -0.73 0.10 -0.07 -0.04 0.88 0.14 1xobA4 ARG 73 H -0.06 0.08 0.14 -0.55 8.46 8.06 1xobA4 ARG 73 HA -0.02 0.15 0.49 -0.75 4.34 4.20 1xobA4 ARG 73 HB2 -0.03 -0.06 0.16 -0.04 1.90 1.92 1xobA4 ARG 73 HB3 -0.02 -0.01 -0.00 -0.04 1.80 1.73 1xobA4 ARG 73 HG2 -0.03 -0.03 0.00 -0.04 1.67 1.57 1xobA4 ARG 73 HG3 -0.02 0.01 0.03 -0.04 1.67 1.65 1xobA4 ARG 73 HD2 -0.03 -0.00 -0.01 -0.04 3.22 3.13 1xobA4 ARG 73 HD3 -0.04 0.27 -0.01 -0.04 3.22 3.40 1xobA4 GLY 74 H -0.01 0.14 -0.03 -0.55 8.43 7.98 1xobA4 GLY 74 HA2 0.05 0.01 0.28 -0.51 4.01 3.84 1xobA4 GLY 74 HA3 0.03 0.09 0.30 -0.51 4.01 3.92 1xobA4 ILE 75 H 0.05 0.11 0.03 -0.55 8.25 7.90 1xobA4 ILE 75 HA 0.03 0.09 0.40 -0.75 4.18 3.94 1xobA4 ILE 75 HB -0.04 -0.04 0.05 -0.04 1.89 1.82 1xobA4 ILE 75 HG12 -0.19 -0.06 -0.14 -0.04 1.49 1.05 1xobA4 ILE 75 HG13 0.03 0.04 0.01 -0.04 1.21 1.25 1xobA4 ILE 75 HG23 0.07 0.02 -0.17 -0.04 0.93 0.80 1xobA4 ILE 75 HD13 -0.56 -0.00 -0.05 -0.04 0.88 0.22 1xobA4 PRO 76 HA 0.07 0.22 0.54 -0.51 4.44 4.76 1xobA4 PRO 76 HB2 0.03 0.09 -0.12 -0.04 2.28 2.23 1xobA4 PRO 76 HB3 0.05 -0.06 0.07 -0.04 2.02 2.03 1xobA4 PRO 76 HG2 -0.01 0.06 -0.11 -0.04 2.03 1.94 1xobA4 PRO 76 HG3 -0.01 -0.02 -0.16 -0.04 2.03 1.80 1xobA4 PRO 76 HD2 -0.01 0.10 0.33 -0.04 3.68 4.07 1xobA4 PRO 76 HD3 -0.02 0.01 0.15 -0.04 3.65 3.75 1xobA4 THR 77 H 0.13 0.58 0.32 -0.55 8.28 8.76 1xobA4 THR 77 HA -0.00 0.27 1.13 -0.75 4.39 5.03 1xobA4 THR 77 HB -0.11 -0.06 0.15 -0.04 4.32 4.27 1xobA4 THR 77 HG23 -0.09 0.01 0.04 -0.04 1.22 1.15 1xobA4 LEU 78 H -0.00 0.68 0.27 -0.55 8.37 8.76 1xobA4 LEU 78 HA 0.16 0.19 0.80 -0.75 4.35 4.74 1xobA4 LEU 78 HB2 0.00 -0.05 0.01 -0.04 1.64 1.56 1xobA4 LEU 78 HB3 0.08 0.00 -0.12 -0.04 1.64 1.56 1xobA4 LEU 78 HG -0.05 0.09 -0.14 -0.04 1.64 1.50 1xobA4 LEU 78 HD13 -0.08 -0.00 -0.15 -0.04 0.93 0.66 1xobA4 LEU 78 HD23 0.03 -0.02 -0.29 -0.04 0.89 0.57 1xobA4 LEU 79 H 0.26 0.73 0.33 -0.55 8.37 9.15 1xobA4 LEU 79 HA 0.01 0.16 0.95 -0.75 4.35 4.71 1xobA4 LEU 79 HB2 0.55 -0.02 0.24 -0.04 1.64 2.37 1xobA4 LEU 79 HB3 -0.27 0.02 -0.02 -0.04 1.64 1.33 1xobA4 LEU 79 HG 0.07 -0.02 -0.02 -0.04 1.64 1.62 1xobA4 LEU 79 HD13 -0.15 0.04 -0.02 -0.04 0.93 0.76 1xobA4 LEU 79 HD23 -0.18 0.04 -0.28 -0.04 0.89 0.43 1xobA4 LEU 80 H 0.02 0.75 0.27 -0.55 8.37 8.86 1xobA4 LEU 80 HA 0.09 0.14 0.84 -0.75 4.35 4.68 1xobA4 LEU 80 HB2 0.10 -0.06 -0.10 -0.04 1.64 1.54 1xobA4 LEU 80 HB3 -0.03 -0.01 0.16 -0.04 1.64 1.72 1xobA4 LEU 80 HG -0.10 0.01 -0.13 -0.04 1.64 1.39 1xobA4 LEU 80 HD13 -0.00 0.01 -0.36 -0.04 0.93 0.54 1xobA4 LEU 80 HD23 -0.24 0.01 -0.13 -0.04 0.89 0.48 1xobA4 PHE 81 H 0.26 0.73 0.32 -0.55 8.34 9.10 1xobA4 PHE 81 HA -0.01 0.15 0.34 -0.75 4.62 4.35 1xobA4 PHE 81 HB2 -0.07 0.07 0.20 -0.04 3.15 3.30 1xobA4 PHE 81 HB3 -0.08 -0.02 -0.12 -0.04 3.06 2.80 1xobA4 PHE 81 HD2 -0.00 0.11 -0.26 -0.04 7.28 7.09 1xobA4 PHE 81 HE2 0.14 0.03 -0.06 -0.04 7.38 7.45 1xobA4 PHE 81 HZ -0.70 0.00 -0.07 -0.04 7.32 6.51 1xobA4 LYS 82 H 0.05 0.81 0.27 -0.55 8.42 8.99 1xobA4 LYS 82 HA 0.03 0.10 0.82 -0.75 4.32 4.52 1xobA4 LYS 82 HB2 0.00 0.07 0.20 -0.04 1.87 2.10 1xobA4 LYS 82 HB3 0.00 0.02 0.02 -0.04 1.79 1.80 1xobA4 LYS 82 HG2 -0.01 -0.06 -0.08 -0.04 1.46 1.27 1xobA4 LYS 82 HG3 -0.02 -0.07 -0.15 -0.04 1.46 1.18 1xobA4 LYS 82 HD2 -0.06 -0.01 -0.10 -0.04 1.69 1.48 1xobA4 LYS 82 HD3 -0.03 0.00 0.02 -0.04 1.68 1.63 1xobA4 LYS 82 HE2 -0.03 -0.09 -0.05 -0.04 2.99 2.79 1xobA4 LYS 82 HE3 -0.03 0.24 0.05 -0.04 2.99 3.21 1xobA4 ASN 83 H 0.03 0.70 0.23 -0.55 8.53 8.94 1xobA4 ASN 83 HA 0.01 0.19 0.36 -0.75 4.76 4.57 1xobA4 ASN 83 HB2 0.02 0.03 -0.05 -0.04 2.88 2.84 1xobA4 ASN 83 HB3 0.02 0.04 0.22 -0.04 2.79 3.03 1xobA4 ASN 83 HD21 -0.00 0.65 0.28 -0.04 7.03 7.92 1xobA4 ASN 83 HD22 -0.00 -0.10 0.00 -0.04 7.74 7.60 1xobA4 GLY 84 H 0.06 0.10 -0.24 -0.55 8.43 7.81 1xobA4 GLY 84 HA2 0.10 -0.04 0.22 -0.51 4.01 3.78 1xobA4 GLY 84 HA3 0.08 0.21 0.54 -0.51 4.01 4.33 1xobA4 GLU 85 H 0.11 0.60 -0.69 -0.55 8.60 8.07 1xobA4 GLU 85 HA 0.11 0.05 0.69 -0.75 4.29 4.38 1xobA4 GLU 85 HB2 0.04 0.14 0.13 -0.04 2.09 2.36 1xobA4 GLU 85 HB3 0.03 -0.01 -0.05 -0.04 1.99 1.92 1xobA4 GLU 85 HG2 0.06 -0.05 -0.03 -0.04 2.34 2.28 1xobA4 GLU 85 HG3 0.06 0.16 -0.03 -0.04 2.34 2.50 1xobA4 VAL 86 H -0.04 0.17 0.11 -0.55 8.24 7.93 1xobA4 VAL 86 HA -0.41 0.07 0.43 -0.75 4.13 3.46 1xobA4 VAL 86 HB -0.13 0.01 0.12 -0.04 2.12 2.08 1xobA4 VAL 86 HG13 -0.20 -0.01 -0.20 -0.04 0.97 0.53 1xobA4 VAL 86 HG23 -0.75 0.01 -0.04 -0.04 0.95 0.12 1xobA4 ALA 87 H -0.11 0.68 0.54 -0.55 8.40 8.97 1xobA4 ALA 87 HA -0.04 0.07 0.55 -0.75 4.34 4.16 1xobA4 ALA 87 HB3 -0.07 -0.01 0.14 -0.04 1.41 1.44 1xobA4 ALA 88 H -0.06 0.29 0.23 -0.55 8.40 8.31 1xobA4 ALA 88 HA 0.03 0.13 0.42 -0.75 4.34 4.17 1xobA4 ALA 88 HB3 0.04 0.03 -0.04 -0.04 1.41 1.40 1xobA4 THR 89 H 0.16 0.32 0.22 -0.55 8.28 8.44 1xobA4 THR 89 HA 0.12 0.15 0.82 -0.75 4.39 4.73 1xobA4 THR 89 HB -0.03 0.00 -0.08 -0.04 4.32 4.17 1xobA4 THR 89 HG23 -0.01 -0.00 -0.09 -0.04 1.22 1.07 1xobA4 LYS 90 H -0.05 0.75 0.41 -0.55 8.42 8.97 1xobA4 LYS 90 HA -0.18 0.12 0.71 -0.75 4.32 4.22 1xobA4 LYS 90 HB2 -0.37 -0.06 -0.00 -0.04 1.87 1.40 1xobA4 LYS 90 HB3 -0.29 0.07 -0.06 -0.04 1.79 1.48 1xobA4 LYS 90 HG2 -1.13 0.10 -0.32 -0.04 1.46 0.07 1xobA4 LYS 90 HG3 -1.42 -0.05 -0.12 -0.04 1.46 -0.18 1xobA4 LYS 90 HD2 -0.32 0.00 -0.00 -0.04 1.69 1.32 1xobA4 LYS 90 HD3 -0.27 0.04 0.15 -0.04 1.68 1.55 1xobA4 LYS 90 HE2 -0.16 -0.01 0.01 -0.04 2.99 2.79 1xobA4 LYS 90 HE3 -0.30 0.06 0.00 -0.04 2.99 2.70 1xobA4 VAL 91 H -0.10 0.25 0.19 -0.55 8.24 8.03 1xobA4 VAL 91 HA -0.04 0.18 1.05 -0.75 4.13 4.58 1xobA4 VAL 91 HB -0.04 -0.01 0.08 -0.04 2.12 2.11 1xobA4 VAL 91 HG13 -0.02 0.01 0.00 -0.04 0.97 0.92 1xobA4 VAL 91 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.73 1xobA4 GLY 92 H -0.02 0.70 0.28 -0.55 8.43 8.85 1xobA4 GLY 92 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.78 1xobA4 GLY 92 HA3 -0.02 0.07 0.55 -0.51 4.01 4.09 1xobA4 ALA 93 H -0.02 0.06 0.15 -0.55 8.40 8.04 1xobA4 ALA 93 HA -0.03 0.07 0.48 -0.75 4.34 4.11 1xobA4 ALA 93 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.42 1xobA4 LEU 94 H -0.03 0.25 0.18 -0.55 8.37 8.22 1xobA4 LEU 94 HA -0.04 0.12 0.63 -0.75 4.35 4.30 1xobA4 LEU 94 HB2 -0.06 -0.01 -0.11 -0.04 1.64 1.42 1xobA4 LEU 94 HB3 -0.04 0.01 -0.14 -0.04 1.64 1.43 1xobA4 LEU 94 HG -0.11 0.24 -0.23 -0.04 1.64 1.50 1xobA4 LEU 94 HD13 -0.21 -0.00 -0.16 -0.04 0.93 0.51 1xobA4 LEU 94 HD23 -0.08 -0.04 -0.07 -0.04 0.89 0.66 1xobA4 SER 95 H -0.02 0.15 0.14 -0.55 8.46 8.18 1xobA4 SER 95 HA -0.01 0.19 0.71 -0.75 4.49 4.63 1xobA4 SER 95 HB2 0.00 -0.02 0.10 -0.04 3.95 4.00 1xobA4 SER 95 HB3 -0.00 0.12 0.09 -0.04 3.93 4.10 1xobA4 LYS 96 H 0.01 0.22 0.16 -0.55 8.42 8.25 1xobA4 LYS 96 HA 0.02 0.11 0.32 -0.75 4.32 4.01 1xobA4 LYS 96 HB2 0.01 0.05 0.16 -0.04 1.87 2.06 1xobA4 LYS 96 HB3 0.02 -0.02 0.13 -0.04 1.79 1.88 1xobA4 LYS 96 HG2 0.04 0.02 -0.13 -0.04 1.46 1.35 1xobA4 LYS 96 HG3 0.04 0.02 0.05 -0.04 1.46 1.52 1xobA4 LYS 96 HD2 0.02 0.01 0.04 -0.04 1.69 1.71 1xobA4 LYS 96 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1xobA4 LYS 96 HE2 0.05 0.00 -0.03 -0.04 2.99 2.97 1xobA4 LYS 96 HE3 0.02 0.03 -0.00 -0.04 2.99 3.00 1xobA4 GLY 97 H 0.02 0.08 -0.16 -0.55 8.43 7.82 1xobA4 GLY 97 HA2 0.04 0.12 0.34 -0.51 4.01 4.00 1xobA4 GLY 97 HA3 0.03 0.07 0.27 -0.51 4.01 3.87 1xobA4 GLN 98 H 0.02 0.03 -0.16 -0.55 8.47 7.81 1xobA4 GLN 98 HA 0.04 0.07 0.36 -0.75 4.36 4.08 1xobA4 GLN 98 HB2 -0.00 -0.07 0.14 -0.04 2.15 2.18 1xobA4 GLN 98 HB3 -0.00 0.09 0.02 -0.04 2.02 2.09 1xobA4 GLN 98 HG2 0.01 -0.09 0.06 -0.04 2.40 2.35 1xobA4 GLN 98 HG3 -0.00 0.02 0.06 -0.04 2.39 2.43 1xobA4 GLN 98 HE21 0.03 -0.08 -0.08 -0.04 6.97 6.79 1xobA4 GLN 98 HE22 0.02 0.07 -0.02 -0.04 7.69 7.72 1xobA4 LEU 99 H 0.02 0.57 -0.24 -0.55 8.37 8.17 1xobA4 LEU 99 HA 0.06 0.03 0.36 -0.75 4.35 4.06 1xobA4 LEU 99 HB2 -0.01 -0.04 -0.08 -0.04 1.64 1.47 1xobA4 LEU 99 HB3 0.02 0.09 0.04 -0.04 1.64 1.75 1xobA4 LEU 99 HG 0.01 0.03 -0.23 -0.04 1.64 1.40 1xobA4 LEU 99 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.85 1xobA4 LEU 99 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 1xobA4 LYS 100 H 0.07 0.67 -0.06 -0.55 8.42 8.55 1xobA4 LYS 100 HA 0.13 -0.00 0.36 -0.75 4.32 4.05 1xobA4 LYS 100 HB2 0.10 0.07 0.17 -0.04 1.87 2.17 1xobA4 LYS 100 HB3 0.19 -0.01 -0.01 -0.04 1.79 1.92 1xobA4 LYS 100 HG2 0.31 -0.02 0.01 -0.04 1.46 1.72 1xobA4 LYS 100 HG3 0.11 0.11 0.05 -0.04 1.46 1.69 1xobA4 LYS 100 HD2 0.12 -0.03 -0.06 -0.04 1.69 1.68 1xobA4 LYS 100 HD3 0.08 -0.06 -0.09 -0.04 1.68 1.57 1xobA4 LYS 100 HE2 0.07 0.01 -0.04 -0.04 2.99 2.99 1xobA4 LYS 100 HE3 0.13 0.03 -0.04 -0.04 2.99 3.06 1xobA4 GLU 101 H 0.09 0.63 -0.14 -0.55 8.60 8.64 1xobA4 GLU 101 HA 0.07 0.01 0.38 -0.75 4.29 4.00 1xobA4 GLU 101 HB2 0.08 0.09 0.17 -0.04 2.09 2.39 1xobA4 GLU 101 HB3 0.07 -0.01 -0.00 -0.04 1.99 2.00 1xobA4 GLU 101 HG2 0.05 -0.01 -0.00 -0.04 2.34 2.33 1xobA4 GLU 101 HG3 0.06 0.09 0.01 -0.04 2.34 2.46 1xobA4 PHE 102 H 0.20 0.66 -0.07 -0.55 8.34 8.58 1xobA4 PHE 102 HA -0.00 0.01 0.34 -0.75 4.62 4.21 1xobA4 PHE 102 HB2 -0.01 -0.02 0.08 -0.04 3.15 3.16 1xobA4 PHE 102 HB3 -0.02 0.11 0.18 -0.04 3.06 3.29 1xobA4 PHE 102 HD2 -0.03 0.00 -0.10 -0.04 7.28 7.12 1xobA4 PHE 102 HE2 -0.02 -0.01 -0.17 -0.04 7.38 7.14 1xobA4 PHE 102 HZ -0.03 -0.07 -0.44 -0.04 7.32 6.73 1xobA4 LEU 103 H 0.12 0.69 -0.11 -0.55 8.37 8.53 1xobA4 LEU 103 HA -0.27 -0.01 0.33 -0.75 4.35 3.65 1xobA4 LEU 103 HB2 -0.18 0.09 0.10 -0.04 1.64 1.60 1xobA4 LEU 103 HB3 -0.34 -0.02 -0.05 -0.04 1.64 1.18 1xobA4 LEU 103 HG 0.13 0.14 -0.01 -0.04 1.64 1.85 1xobA4 LEU 103 HD13 -0.27 -0.03 -0.17 -0.04 0.93 0.42 1xobA4 LEU 103 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 1xobA4 ASP 104 H 0.06 0.71 -0.10 -0.55 8.40 8.52 1xobA4 ASP 104 HA 0.11 -0.01 0.36 -0.75 4.63 4.34 1xobA4 ASP 104 HB2 0.15 -0.01 0.10 -0.04 2.71 2.91 1xobA4 ASP 104 HB3 0.06 0.09 0.18 -0.04 2.70 2.99 1xobA4 ALA 105 H -0.02 0.71 -0.11 -0.55 8.40 8.43 1xobA4 ALA 105 HA -0.03 -0.03 0.34 -0.75 4.34 3.88 1xobA4 ALA 105 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 1xobA4 ASN 106 H -0.22 0.42 -0.35 -0.55 8.53 7.84 1xobA4 ASN 106 HA -0.15 0.05 0.45 -0.75 4.76 4.35 1xobA4 ASN 106 HB2 -0.36 0.08 0.12 -0.04 2.88 2.69 1xobA4 ASN 106 HB3 -0.21 -0.06 -0.08 -0.04 2.79 2.39 1xobA4 ASN 106 HD21 -1.00 0.57 -0.01 -0.04 7.03 6.56 1xobA4 ASN 106 HD22 -1.07 -0.12 -0.11 -0.04 7.74 6.40 1xobA4 LEU 107 H -0.08 0.65 0.03 -0.55 8.37 8.42 1xobA4 LEU 107 HA -0.03 -0.01 0.42 -0.75 4.35 3.98 1xobA4 LEU 107 HB2 0.03 0.06 0.15 -0.04 1.64 1.84 1xobA4 LEU 107 HB3 0.03 -0.04 -0.00 -0.04 1.64 1.59 1xobA4 LEU 107 HG -0.05 0.02 0.00 -0.04 1.64 1.57 1xobA4 LEU 107 HD13 0.14 -0.04 -0.20 -0.04 0.93 0.79 1xobA4 LEU 107 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1xobA4 ALA 108 H -0.02 0.67 -0.21 -0.55 8.40 8.30 1xobA4 ALA 108 HA -0.01 -0.02 0.19 -0.75 4.34 3.75 1xobA4 ALA 108 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39