============================================================================= 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. TRP 6 1.040 31.781 -17.662 -24.829 -99.200 -91.000 TRP6 6 1.020 31.633 -19.428 -26.384 -99.200 -91.000 TRP 42 1.040 1.928 -10.885 0.958 -99.200 -91.000 TRP6 42 1.020 0.650 -12.796 0.461 -99.200 -91.000 PHE 53 1.000 1.362 -22.266 -14.857 -99.200 -91.000 TYR 59 0.840 6.230 -9.619 -0.654 -99.200 -91.000 HIS 69 0.900 23.825 -0.053 -13.015 -99.200 -91.000 PHE 99 1.000 20.975 -10.471 -32.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r38A1 PRO 1 HA 0.02 -0.09 0.18 -0.51 4.44 4.05 2r38A1 PRO 1 HB2 0.02 -0.01 -0.20 -0.04 2.28 2.05 2r38A1 PRO 1 HB3 0.03 -0.03 0.02 -0.04 2.02 2.00 2r38A1 PRO 1 HG2 0.00 -0.01 -0.05 -0.04 2.03 1.93 2r38A1 PRO 1 HG3 0.03 -0.03 -0.00 -0.04 2.03 1.99 2r38A1 PRO 1 HD2 0.04 0.05 0.04 -0.04 3.68 3.77 2r38A1 PRO 1 HD3 0.07 -0.00 0.04 -0.04 3.65 3.72 2r38A1 GLN 2 H 0.02 0.14 0.09 -0.55 8.47 8.18 2r38A1 GLN 2 HA 0.01 0.21 0.87 -0.75 4.36 4.70 2r38A1 GLN 2 HB2 0.02 0.03 0.05 -0.04 2.15 2.21 2r38A1 GLN 2 HB3 0.03 -0.05 0.14 -0.04 2.02 2.09 2r38A1 GLN 2 HG2 0.03 -0.04 -0.30 -0.04 2.40 2.04 2r38A1 GLN 2 HG3 0.02 0.06 -0.00 -0.04 2.39 2.42 2r38A1 GLN 2 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 2r38A1 GLN 2 HE22 0.02 0.04 -0.02 -0.04 7.69 7.68 2r38A1 ILE 3 H 0.01 0.25 0.07 -0.55 8.25 8.03 2r38A1 ILE 3 HA 0.03 0.14 1.02 -0.75 4.18 4.61 2r38A1 ILE 3 HB 0.00 0.00 0.10 -0.04 1.89 1.96 2r38A1 ILE 3 HG12 0.01 0.01 -0.09 -0.04 1.49 1.38 2r38A1 ILE 3 HG13 0.01 -0.09 -0.49 -0.04 1.21 0.61 2r38A1 ILE 3 HG23 0.02 0.04 -0.06 -0.04 0.93 0.89 2r38A1 ILE 3 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 2r38A1 THR 4 H 0.05 0.11 0.16 -0.55 8.28 8.06 2r38A1 THR 4 HA 0.00 0.09 0.46 -0.75 4.39 4.18 2r38A1 THR 4 HB 0.14 0.07 0.12 -0.04 4.32 4.61 2r38A1 THR 4 HG23 0.15 0.01 0.00 -0.04 1.22 1.34 2r38A1 LEU 5 H -0.17 0.11 0.17 -0.55 8.37 7.94 2r38A1 LEU 5 HA -0.02 0.40 0.90 -0.75 4.35 4.87 2r38A1 LEU 5 HB2 -0.19 -0.03 0.08 -0.04 1.64 1.46 2r38A1 LEU 5 HB3 -0.10 0.01 0.16 -0.04 1.64 1.67 2r38A1 LEU 5 HG -0.07 0.00 -0.14 -0.04 1.64 1.39 2r38A1 LEU 5 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.81 2r38A1 LEU 5 HD23 -0.03 0.05 -0.01 -0.04 0.89 0.86 2r38A1 TRP 6 H 0.05 -0.00 -0.03 -0.55 7.97 7.44 2r38A1 TRP 6 HA -0.01 0.07 0.49 -0.75 4.62 4.42 2r38A1 TRP 6 HB2 -0.00 -0.03 0.05 -0.04 3.23 3.20 2r38A1 TRP 6 HB3 -0.00 0.03 -0.00 -0.04 3.23 3.22 2r38A1 TRP 6 HD1 -0.00 -0.02 0.05 -0.04 7.22 7.21 2r38A1 TRP 6 HE1 0.00 0.02 0.02 -0.04 10.20 10.20 2r38A1 TRP 6 HE3 -0.01 0.03 0.09 -0.04 7.59 7.66 2r38A1 TRP 6 HZ2 -0.00 0.00 0.01 -0.04 7.44 7.41 2r38A1 TRP 6 HZ3 -0.01 0.01 0.02 -0.04 7.13 7.11 2r38A1 TRP 6 HH2 -0.00 0.00 0.01 -0.04 7.19 7.16 2r38A1 GLN 7 H 0.16 0.10 -0.37 -0.55 8.47 7.82 2r38A1 GLN 7 HA 0.09 0.17 0.77 -0.75 4.36 4.64 2r38A1 GLN 7 HB2 0.08 0.02 -0.09 -0.04 2.15 2.11 2r38A1 GLN 7 HB3 0.06 -0.02 0.08 -0.04 2.02 2.10 2r38A1 GLN 7 HG2 0.05 0.01 -0.05 -0.04 2.40 2.37 2r38A1 GLN 7 HG3 0.09 0.10 -0.15 -0.04 2.39 2.39 2r38A1 GLN 7 HE21 0.16 -0.02 -0.06 -0.04 6.97 7.01 2r38A1 GLN 7 HE22 0.13 0.08 -0.09 -0.04 7.69 7.76 2r38A1 ARG 8 H 0.03 0.07 0.09 -0.55 8.46 8.11 2r38A1 ARG 8 HA 0.01 0.15 0.43 -0.75 4.34 4.17 2r38A1 ARG 8 HB2 0.01 -0.05 0.09 -0.04 1.90 1.92 2r38A1 ARG 8 HB3 0.00 0.03 -0.04 -0.04 1.80 1.75 2r38A1 ARG 8 HG2 0.00 0.04 -0.00 -0.04 1.67 1.67 2r38A1 ARG 8 HG3 0.02 -0.03 0.05 -0.04 1.67 1.66 2r38A1 ARG 8 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 2r38A1 ARG 8 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 2r38A1 PRO 9 HA 0.01 0.12 0.59 -0.51 4.44 4.66 2r38A1 PRO 9 HB2 -0.00 -0.05 0.21 -0.04 2.28 2.40 2r38A1 PRO 9 HB3 -0.00 0.14 0.13 -0.04 2.02 2.25 2r38A1 PRO 9 HG2 -0.01 -0.08 0.26 -0.04 2.03 2.16 2r38A1 PRO 9 HG3 -0.01 0.07 0.18 -0.04 2.03 2.22 2r38A1 PRO 9 HD2 -0.00 0.00 0.19 -0.04 3.68 3.83 2r38A1 PRO 9 HD3 -0.00 0.24 0.26 -0.04 3.65 4.11 2r38A1 LEU 10 H 0.01 0.37 0.16 -0.55 8.37 8.37 2r38A1 LEU 10 HA 0.00 0.23 0.77 -0.75 4.35 4.59 2r38A1 LEU 10 HB2 0.01 0.01 0.09 -0.04 1.64 1.70 2r38A1 LEU 10 HB3 0.00 -0.01 -0.09 -0.04 1.64 1.50 2r38A1 LEU 10 HG 0.01 -0.03 -0.25 -0.04 1.64 1.33 2r38A1 LEU 10 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.84 2r38A1 LEU 10 HD23 -0.00 0.00 -0.28 -0.04 0.89 0.57 2r38A1 VAL 11 H -0.00 0.80 0.43 -0.55 8.24 8.92 2r38A1 VAL 11 HA 0.01 0.15 0.89 -0.75 4.13 4.42 2r38A1 VAL 11 HB 0.00 0.01 0.10 -0.04 2.12 2.19 2r38A1 VAL 11 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.76 2r38A1 VAL 11 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.76 2r38A1 THR 12 H 0.01 0.12 0.21 -0.55 8.28 8.06 2r38A1 THR 12 HA 0.00 0.28 1.00 -0.75 4.39 4.92 2r38A1 THR 12 HB 0.01 -0.06 0.10 -0.04 4.32 4.33 2r38A1 THR 12 HG23 0.00 0.02 -0.06 -0.04 1.22 1.14 2r38A1 ILE 13 H -0.00 0.61 0.43 -0.55 8.25 8.74 2r38A1 ILE 13 HA 0.01 0.25 1.00 -0.75 4.18 4.68 2r38A1 ILE 13 HB -0.00 0.05 -0.01 -0.04 1.89 1.89 2r38A1 ILE 13 HG12 -0.01 0.05 -0.20 -0.04 1.49 1.29 2r38A1 ILE 13 HG13 -0.01 -0.12 -0.04 -0.04 1.21 1.00 2r38A1 ILE 13 HG23 -0.00 -0.03 -0.32 -0.04 0.93 0.54 2r38A1 ILE 13 HD13 -0.01 -0.01 -0.26 -0.04 0.88 0.56 2r38A1 LYS 14 H 0.01 0.56 0.34 -0.55 8.42 8.77 2r38A1 LYS 14 HA -0.00 0.46 1.06 -0.75 4.32 5.08 2r38A1 LYS 14 HB2 0.00 -0.02 -0.03 -0.04 1.87 1.78 2r38A1 LYS 14 HB3 0.00 -0.08 0.10 -0.04 1.79 1.77 2r38A1 LYS 14 HG2 -0.00 -0.13 -0.23 -0.04 1.46 1.05 2r38A1 LYS 14 HG3 -0.01 0.23 -0.24 -0.04 1.46 1.40 2r38A1 LYS 14 HD2 -0.00 0.06 -0.20 -0.04 1.69 1.51 2r38A1 LYS 14 HD3 0.00 -0.03 -0.10 -0.04 1.68 1.50 2r38A1 LYS 14 HE2 -0.00 -0.02 -0.08 -0.04 2.99 2.85 2r38A1 LYS 14 HE3 -0.00 -0.10 -0.11 -0.04 2.99 2.73 2r38A1 ILE 15 H -0.01 0.84 0.21 -0.55 8.25 8.74 2r38A1 ILE 15 HA -0.01 0.17 0.78 -0.75 4.18 4.36 2r38A1 ILE 15 HB -0.02 0.05 -0.12 -0.04 1.89 1.76 2r38A1 ILE 15 HG12 -0.05 0.02 -0.27 -0.04 1.49 1.14 2r38A1 ILE 15 HG13 -0.03 0.09 0.02 -0.04 1.21 1.25 2r38A1 ILE 15 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.71 2r38A1 ILE 15 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.63 2r38A1 GLY 16 H -0.02 0.23 0.18 -0.55 8.43 8.26 2r38A1 GLY 16 HA2 -0.03 0.05 0.38 -0.51 4.01 3.89 2r38A1 GLY 16 HA3 -0.04 0.19 0.42 -0.51 4.01 4.06 2r38A1 GLY 17 H -0.01 0.04 -0.28 -0.55 8.43 7.63 2r38A1 GLY 17 HA2 -0.01 -0.02 0.24 -0.51 4.01 3.71 2r38A1 GLY 17 HA3 -0.01 0.13 0.55 -0.51 4.01 4.17 2r38A1 GLN 18 H -0.02 0.41 -0.66 -0.55 8.47 7.65 2r38A1 GLN 18 HA -0.01 0.10 0.70 -0.75 4.36 4.39 2r38A1 GLN 18 HB2 -0.03 0.25 0.11 -0.04 2.15 2.45 2r38A1 GLN 18 HB3 -0.02 0.04 -0.04 -0.04 2.02 1.96 2r38A1 GLN 18 HG2 -0.02 -0.04 0.01 -0.04 2.40 2.31 2r38A1 GLN 18 HG3 -0.02 0.08 -0.09 -0.04 2.39 2.32 2r38A1 GLN 18 HE21 -0.04 -0.12 0.07 -0.04 6.97 6.84 2r38A1 GLN 18 HE22 -0.03 0.09 0.07 -0.04 7.69 7.77 2r38A1 LEU 19 H -0.01 0.14 0.20 -0.55 8.37 8.16 2r38A1 LEU 19 HA -0.01 0.34 1.16 -0.75 4.35 5.09 2r38A1 LEU 19 HB2 -0.00 -0.04 0.14 -0.04 1.64 1.69 2r38A1 LEU 19 HB3 -0.00 -0.01 0.04 -0.04 1.64 1.63 2r38A1 LEU 19 HG -0.00 0.00 -0.05 -0.04 1.64 1.55 2r38A1 LEU 19 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 2r38A1 LEU 19 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.75 2r38A1 LYS 20 H -0.01 0.61 0.37 -0.55 8.42 8.85 2r38A1 LYS 20 HA -0.01 0.13 0.79 -0.75 4.32 4.47 2r38A1 LYS 20 HB2 -0.01 -0.04 -0.13 -0.04 1.87 1.65 2r38A1 LYS 20 HB3 -0.01 0.06 -0.02 -0.04 1.79 1.78 2r38A1 LYS 20 HG2 -0.01 0.17 0.00 -0.04 1.46 1.58 2r38A1 LYS 20 HG3 -0.02 -0.04 -0.47 -0.04 1.46 0.89 2r38A1 LYS 20 HD2 -0.02 -0.04 -0.11 -0.04 1.69 1.48 2r38A1 LYS 20 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 2r38A1 LYS 20 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.81 2r38A1 LYS 20 HE3 -0.03 0.03 -0.12 -0.04 2.99 2.82 2r38A1 GLU 21 H -0.01 0.14 0.17 -0.55 8.60 8.36 2r38A1 GLU 21 HA -0.00 0.24 0.95 -0.75 4.29 4.72 2r38A1 ALA 22 H -0.00 0.79 0.38 -0.55 8.40 9.02 2r38A1 ALA 22 HA -0.01 0.20 0.68 -0.75 4.34 4.46 2r38A1 ALA 22 HB3 -0.01 -0.01 -0.31 -0.04 1.41 1.04 2r38A1 LEU 23 H -0.01 0.65 0.27 -0.55 8.37 8.74 2r38A1 LEU 23 HA -0.00 0.20 0.64 -0.75 4.35 4.43 2r38A1 LEU 23 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.63 2r38A1 LEU 23 HB3 -0.01 0.01 0.19 -0.04 1.64 1.79 2r38A1 LEU 23 HG -0.01 -0.04 -0.37 -0.04 1.64 1.18 2r38A1 LEU 23 HD13 -0.01 0.03 -0.09 -0.04 0.93 0.82 2r38A1 LEU 23 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 2r38A1 LEU 24 H -0.01 0.78 0.33 -0.55 8.37 8.93 2r38A1 LEU 24 HA -0.01 0.04 0.62 -0.75 4.35 4.25 2r38A1 LEU 24 HB2 -0.01 0.01 0.24 -0.04 1.64 1.83 2r38A1 LEU 24 HB3 -0.02 -0.03 0.02 -0.04 1.64 1.58 2r38A1 LEU 24 HG -0.01 0.18 0.05 -0.04 1.64 1.82 2r38A1 LEU 24 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 2r38A1 LEU 24 HD23 -0.02 -0.03 -0.11 -0.04 0.89 0.69 2r38A1 ASP 25 H -0.01 0.71 0.28 -0.55 8.40 8.83 2r38A1 ASP 25 HA -0.02 0.14 0.94 -0.75 4.63 4.94 2r38A1 ASP 25 HB2 -0.01 0.09 -0.22 -0.04 2.71 2.52 2r38A1 ASP 25 HB3 -0.01 0.03 0.07 -0.04 2.70 2.75 2r38A1 THR 26 H -0.02 0.26 0.10 -0.55 8.28 8.08 2r38A1 THR 26 HA -0.01 0.09 0.31 -0.75 4.39 4.03 2r38A1 THR 26 HB -0.01 0.02 0.07 -0.04 4.32 4.36 2r38A1 THR 26 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 2r38A1 GLY 27 H -0.02 0.01 -0.40 -0.55 8.43 7.48 2r38A1 GLY 27 HA2 -0.01 0.14 0.55 -0.51 4.01 4.18 2r38A1 GLY 27 HA3 -0.02 0.00 0.22 -0.51 4.01 3.71 2r38A1 ALA 28 H -0.01 0.27 -0.24 -0.55 8.40 7.87 2r38A1 ALA 28 HA -0.02 0.09 0.70 -0.75 4.34 4.36 2r38A1 ALA 28 HB3 -0.01 0.08 0.02 -0.04 1.41 1.46 2r38A1 ASP 29 H -0.01 0.20 0.18 -0.55 8.40 8.23 2r38A1 ASP 29 HA 0.00 0.10 0.46 -0.75 4.63 4.43 2r38A1 ASP 29 HB2 0.01 -0.02 0.12 -0.04 2.71 2.78 2r38A1 ASP 29 HB3 0.01 -0.00 0.04 -0.04 2.70 2.71 2r38A1 ASP 30 H 0.00 0.17 -0.10 -0.55 8.40 7.92 2r38A1 ASP 30 HA 0.01 0.09 0.93 -0.75 4.63 4.91 2r38A1 ASP 30 HB2 0.02 -0.01 -0.07 -0.04 2.71 2.60 2r38A1 ASP 30 HB3 0.02 0.15 -0.07 -0.04 2.70 2.76 2r38A1 THR 31 H 0.01 0.22 0.17 -0.55 8.28 8.13 2r38A1 THR 31 HA 0.00 0.11 0.64 -0.75 4.39 4.38 2r38A1 THR 31 HB 0.02 0.22 0.27 -0.04 4.32 4.79 2r38A1 THR 31 HG23 0.00 0.07 -0.07 -0.04 1.22 1.18 2r38A1 VAL 32 H -0.00 0.47 0.33 -0.55 8.24 8.49 2r38A1 VAL 32 HA 0.01 0.32 0.97 -0.75 4.13 4.67 2r38A1 VAL 32 HB -0.01 -0.01 0.12 -0.04 2.12 2.17 2r38A1 VAL 32 HG13 -0.00 -0.00 -0.18 -0.04 0.97 0.75 2r38A1 VAL 32 HG23 -0.00 0.02 -0.23 -0.04 0.95 0.69 2r38A1 LEU 33 H -0.00 0.76 0.35 -0.55 8.37 8.93 2r38A1 LEU 33 HA -0.01 0.06 1.02 -0.75 4.35 4.66 2r38A1 LEU 33 HB2 -0.02 0.05 -0.04 -0.04 1.64 1.59 2r38A1 LEU 33 HB3 -0.02 0.04 0.00 -0.04 1.64 1.62 2r38A1 LEU 33 HG -0.01 -0.09 -0.35 -0.04 1.64 1.15 2r38A1 LEU 33 HD13 -0.02 0.01 -0.18 -0.04 0.93 0.69 2r38A1 LEU 33 HD23 -0.01 0.03 -0.17 -0.04 0.89 0.71 2r38A1 GLU 34 H -0.02 0.06 0.12 -0.55 8.60 8.21 2r38A1 GLU 34 HA -0.02 0.21 0.60 -0.75 4.29 4.33 2r38A1 GLU 34 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 2r38A1 GLU 34 HB3 -0.02 0.03 0.11 -0.04 1.99 2.08 2r38A1 GLU 34 HG2 -0.02 -0.13 0.04 -0.04 2.34 2.19 2r38A1 GLU 34 HG3 -0.02 0.16 -0.22 -0.04 2.34 2.22 2r38A1 GLU 35 H -0.03 0.08 0.11 -0.55 8.60 8.21 2r38A1 GLU 35 HA -0.04 -0.01 0.30 -0.75 4.29 3.78 2r38A1 GLU 35 HB2 -0.03 -0.03 0.11 -0.04 2.09 2.10 2r38A1 GLU 35 HB3 -0.04 0.02 -0.12 -0.04 1.99 1.81 2r38A1 GLU 35 HG2 -0.03 -0.03 -0.03 -0.04 2.34 2.20 2r38A1 GLU 35 HG3 -0.04 -0.00 -0.02 -0.04 2.34 2.24 2r38A1 MET 36 H -0.07 0.29 0.22 -0.55 8.47 8.37 2r38A1 MET 36 HA -0.05 0.04 0.52 -0.75 4.52 4.28 2r38A1 MET 36 HB2 -0.06 -0.01 0.07 -0.04 2.15 2.11 2r38A1 MET 36 HB3 -0.05 0.11 -0.18 -0.04 2.03 1.87 2r38A1 MET 36 HG2 -0.07 0.09 -0.16 -0.04 2.63 2.45 2r38A1 MET 36 HG3 -0.13 -0.01 -0.45 -0.04 2.56 1.93 2r38A1 MET 36 HE3 -0.08 0.06 -0.12 -0.04 2.10 1.93 2r38A1 SER 37 H -0.06 0.13 0.13 -0.55 8.46 8.11 2r38A1 SER 37 HA -0.10 0.13 0.80 -0.75 4.49 4.56 2r38A1 SER 37 HB2 -0.03 0.00 0.06 -0.04 3.95 3.94 2r38A1 SER 37 HB3 -0.04 -0.03 0.13 -0.04 3.93 3.95 2r38A1 LEU 38 H -0.23 0.29 0.19 -0.55 8.37 8.06 2r38A1 LEU 38 HA -0.19 0.12 0.60 -0.75 4.35 4.13 2r38A1 LEU 38 HB2 -1.50 -0.02 -0.06 -0.04 1.64 0.02 2r38A1 LEU 38 HB3 -0.48 0.11 0.02 -0.04 1.64 1.24 2r38A1 LEU 38 HG -0.36 -0.01 -0.51 -0.04 1.64 0.72 2r38A1 LEU 38 HD13 -0.35 -0.01 -0.13 -0.04 0.93 0.40 2r38A1 LEU 38 HD23 -0.15 0.02 0.04 -0.04 0.89 0.76 2r38A1 PRO 39 HA 0.07 0.05 0.53 -0.51 4.44 4.59 2r38A1 PRO 39 HB2 0.04 0.02 0.01 -0.04 2.28 2.31 2r38A1 PRO 39 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 2r38A1 PRO 39 HG2 0.02 0.08 0.09 -0.04 2.03 2.17 2r38A1 PRO 39 HG3 -0.01 0.00 0.10 -0.04 2.03 2.08 2r38A1 PRO 39 HD2 -0.11 0.11 0.21 -0.04 3.68 3.85 2r38A1 PRO 39 HD3 -0.07 0.12 0.18 -0.04 3.65 3.84 2r38A1 GLY 40 H 0.13 0.06 0.19 -0.55 8.43 8.26 2r38A1 GLY 40 HA2 0.11 -0.04 0.34 -0.51 4.01 3.90 2r38A1 GLY 40 HA3 0.15 0.15 0.54 -0.51 4.01 4.35 2r38A1 ARG 41 H 0.10 0.06 0.20 -0.55 8.46 8.27 2r38A1 ARG 41 HA -0.00 0.10 0.57 -0.75 4.34 4.25 2r38A1 TRP 42 H -0.47 0.23 0.27 -0.55 7.97 7.46 2r38A1 TRP 42 HA -0.26 0.27 0.62 -0.75 4.62 4.50 2r38A1 TRP 42 HB2 -0.69 -0.08 -0.08 -0.04 3.23 2.34 2r38A1 TRP 42 HB3 -1.52 0.11 -0.22 -0.04 3.23 1.55 2r38A1 TRP 42 HD1 -0.06 0.19 -0.15 -0.04 7.22 7.16 2r38A1 TRP 42 HE1 0.01 -0.01 -0.02 -0.04 10.20 10.14 2r38A1 TRP 42 HE3 -0.16 -0.01 -0.46 -0.04 7.59 6.91 2r38A1 TRP 42 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.35 2r38A1 TRP 42 HZ3 -0.05 -0.02 -0.10 -0.04 7.13 6.91 2r38A1 TRP 42 HH2 -0.02 -0.01 -0.04 -0.04 7.19 7.08 2r38A1 LYS 43 H 0.17 0.45 0.36 -0.55 8.42 8.84 2r38A1 LYS 43 HA -0.19 0.17 0.80 -0.75 4.32 4.35 2r38A1 LYS 43 HB2 -0.02 0.10 0.11 -0.04 1.87 2.02 2r38A1 LYS 43 HB3 -0.10 0.01 0.01 -0.04 1.79 1.68 2r38A1 LYS 43 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.42 2r38A1 LYS 43 HG3 0.05 -0.03 -0.07 -0.04 1.46 1.38 2r38A1 LYS 43 HD2 -0.00 0.05 -0.03 -0.04 1.69 1.67 2r38A1 LYS 43 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 2r38A1 LYS 43 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.88 2r38A1 LYS 43 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 2r38A1 PRO 44 HA 0.22 0.28 0.72 -0.51 4.44 5.16 2r38A1 PRO 44 HB2 0.12 0.02 0.01 -0.04 2.28 2.39 2r38A1 PRO 44 HB3 0.29 0.02 0.11 -0.04 2.02 2.41 2r38A1 PRO 44 HG2 0.06 0.02 0.11 -0.04 2.03 2.18 2r38A1 PRO 44 HG3 0.08 0.04 0.10 -0.04 2.03 2.20 2r38A1 PRO 44 HD2 -0.01 0.10 0.27 -0.04 3.68 3.99 2r38A1 PRO 44 HD3 -0.05 0.15 0.23 -0.04 3.65 3.94 2r38A1 LYS 45 H 0.09 0.58 0.43 -0.55 8.42 8.96 2r38A1 LYS 45 HA 0.06 0.08 0.66 -0.75 4.32 4.36 2r38A1 LYS 45 HB2 0.06 0.07 -0.21 -0.04 1.87 1.75 2r38A1 LYS 45 HB3 0.06 -0.04 -0.09 -0.04 1.79 1.68 2r38A1 LYS 45 HG2 0.07 0.09 -0.26 -0.04 1.46 1.32 2r38A1 LYS 45 HG3 0.06 0.01 0.04 -0.04 1.46 1.52 2r38A1 LYS 45 HD2 0.05 -0.00 -0.10 -0.04 1.69 1.59 2r38A1 LYS 45 HD3 0.05 -0.05 -0.18 -0.04 1.68 1.46 2r38A1 LYS 45 HE2 0.04 -0.06 -0.09 -0.04 2.99 2.84 2r38A1 LYS 45 HE3 0.06 0.08 -0.07 -0.04 2.99 3.01 2r38A1 MET 46 H 0.07 0.20 0.17 -0.55 8.47 8.37 2r38A1 MET 46 HA 0.12 0.28 1.09 -0.75 4.52 5.25 2r38A1 MET 46 HB2 0.07 -0.03 0.09 -0.04 2.15 2.24 2r38A1 MET 46 HB3 0.20 0.04 -0.05 -0.04 2.03 2.18 2r38A1 MET 46 HG2 0.04 -0.08 -0.20 -0.04 2.63 2.36 2r38A1 MET 46 HG3 -0.01 0.00 -0.06 -0.04 2.56 2.46 2r38A1 MET 46 HE3 0.05 -0.01 -0.19 -0.04 2.10 1.91 2r38A1 ILE 47 H 0.13 0.67 0.30 -0.55 8.25 8.80 2r38A1 ILE 47 HA 0.12 0.20 0.89 -0.75 4.18 4.63 2r38A1 ILE 47 HB -0.04 -0.01 0.06 -0.04 1.89 1.86 2r38A1 ILE 47 HG12 0.03 0.01 -0.15 -0.04 1.49 1.34 2r38A1 ILE 47 HG13 -0.02 -0.02 -0.14 -0.04 1.21 0.99 2r38A1 ILE 47 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.74 2r38A1 ILE 47 HD13 -0.01 -0.00 -0.17 -0.04 0.88 0.66 2r38A1 GLY 48 H -0.29 0.24 0.19 -0.55 8.43 8.02 2r38A1 GLY 48 HA2 -0.65 0.29 1.06 -0.51 4.01 4.20 2r38A1 GLY 48 HA3 -2.34 -0.02 0.08 -0.51 4.01 1.21 2r38A1 GLY 49 H -0.36 0.75 0.22 -0.55 8.43 8.49 2r38A1 GLY 49 HA2 -0.16 0.08 0.48 -0.51 4.01 3.90 2r38A1 GLY 49 HA3 -0.13 0.02 0.38 -0.51 4.01 3.76 2r38A1 ILE 50 H -0.06 0.12 0.14 -0.55 8.25 7.90 2r38A1 ILE 50 HA -0.03 0.01 0.56 -0.75 4.18 3.97 2r38A1 ILE 50 HB -0.03 -0.00 0.18 -0.04 1.89 1.99 2r38A1 ILE 50 HG12 -0.02 0.02 0.07 -0.04 1.49 1.52 2r38A1 ILE 50 HG13 -0.03 -0.03 0.08 -0.04 1.21 1.20 2r38A1 ILE 50 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 2r38A1 ILE 50 HD13 -0.02 0.01 0.03 -0.04 0.88 0.86 2r38A1 GLY 51 H -0.01 0.11 0.21 -0.55 8.43 8.20 2r38A1 GLY 51 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 2r38A1 GLY 51 HA3 -0.01 0.18 0.59 -0.51 4.01 4.25 2r38A1 GLY 52 H -0.05 0.56 -0.25 -0.55 8.43 8.15 2r38A1 GLY 52 HA2 0.13 -0.03 0.28 -0.51 4.01 3.89 2r38A1 GLY 52 HA3 0.08 0.24 1.07 -0.51 4.01 4.89 2r38A1 PHE 53 H 0.25 0.18 0.20 -0.55 8.34 8.41 2r38A1 PHE 53 HA 0.00 0.25 1.04 -0.75 4.62 5.15 2r38A1 PHE 53 HB2 0.00 -0.05 0.03 -0.04 3.15 3.09 2r38A1 PHE 53 HB3 0.01 0.04 -0.11 -0.04 3.06 2.95 2r38A1 PHE 53 HD2 0.00 -0.04 -0.33 -0.04 7.28 6.87 2r38A1 PHE 53 HE2 0.00 0.03 -0.15 -0.04 7.38 7.22 2r38A1 PHE 53 HZ 0.00 0.01 -0.10 -0.04 7.32 7.19 2r38A1 ILE 54 H 0.07 0.70 0.38 -0.55 8.25 8.85 2r38A1 ILE 54 HA 0.07 0.16 0.78 -0.75 4.18 4.44 2r38A1 ILE 54 HB 0.02 0.04 0.05 -0.04 1.89 1.96 2r38A1 ILE 54 HG12 -0.01 0.01 -0.11 -0.04 1.49 1.34 2r38A1 ILE 54 HG13 0.02 -0.07 -0.43 -0.04 1.21 0.69 2r38A1 ILE 54 HG23 0.01 0.03 -0.18 -0.04 0.93 0.74 2r38A1 ILE 54 HD13 -0.01 0.01 -0.39 -0.04 0.88 0.45 2r38A1 LYS 55 H 0.04 0.16 0.18 -0.55 8.42 8.24 2r38A1 LYS 55 HA 0.06 0.21 1.00 -0.75 4.32 4.83 2r38A1 LYS 55 HB2 0.04 -0.03 0.08 -0.04 1.87 1.92 2r38A1 LYS 55 HB3 0.03 -0.03 0.16 -0.04 1.79 1.91 2r38A1 LYS 55 HG2 0.03 0.04 -0.16 -0.04 1.46 1.32 2r38A1 LYS 55 HG3 0.05 0.01 0.05 -0.04 1.46 1.53 2r38A1 LYS 55 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 2r38A1 LYS 55 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.64 2r38A1 LYS 55 HE2 0.08 0.01 -0.04 -0.04 2.99 3.00 2r38A1 LYS 55 HE3 0.08 -0.01 -0.02 -0.04 2.99 3.00 2r38A1 VAL 56 H 0.04 0.78 0.44 -0.55 8.24 8.95 2r38A1 VAL 56 HA -0.02 0.27 0.90 -0.75 4.13 4.53 2r38A1 VAL 56 HB 0.01 -0.01 -0.18 -0.04 2.12 1.91 2r38A1 VAL 56 HG13 0.01 -0.03 -0.52 -0.04 0.97 0.39 2r38A1 VAL 56 HG23 0.04 -0.01 -0.24 -0.04 0.95 0.70 2r38A1 ARG 57 H -0.07 0.77 0.38 -0.55 8.46 8.98 2r38A1 ARG 57 HA -0.01 0.16 0.93 -0.75 4.34 4.66 2r38A1 ARG 57 HB2 -0.27 0.00 0.17 -0.04 1.90 1.77 2r38A1 ARG 57 HB3 -0.84 0.02 -0.03 -0.04 1.80 0.90 2r38A1 ARG 57 HG2 -1.03 -0.01 -0.08 -0.04 1.67 0.50 2r38A1 ARG 57 HG3 -0.46 0.01 -0.05 -0.04 1.67 1.14 2r38A1 ARG 57 HD2 -3.11 0.00 -0.06 -0.04 3.22 0.02 2r38A1 ARG 57 HD3 -0.92 -0.02 -0.04 -0.04 3.22 2.20 2r38A1 GLN 58 H 0.12 0.85 0.32 -0.55 8.47 9.21 2r38A1 GLN 58 HA 0.09 0.17 0.92 -0.75 4.36 4.78 2r38A1 GLN 58 HB2 0.06 -0.04 -0.04 -0.04 2.15 2.09 2r38A1 GLN 58 HB3 0.07 0.07 0.17 -0.04 2.02 2.29 2r38A1 GLN 58 HG2 0.06 -0.03 -0.42 -0.04 2.40 1.98 2r38A1 GLN 58 HG3 0.07 -0.01 -0.16 -0.04 2.39 2.24 2r38A1 GLN 58 HE21 0.03 -0.00 -0.08 -0.04 6.97 6.88 2r38A1 GLN 58 HE22 0.04 -0.03 -0.16 -0.04 7.69 7.51 2r38A1 TYR 59 H 0.27 0.72 0.36 -0.55 8.29 9.09 2r38A1 TYR 59 HA 0.14 0.24 1.01 -0.75 4.56 5.20 2r38A1 TYR 59 HB2 0.04 -0.05 0.15 -0.04 3.06 3.16 2r38A1 TYR 59 HB3 0.07 0.13 0.03 -0.04 2.98 3.17 2r38A1 TYR 59 HD2 0.07 0.18 -0.15 -0.04 7.15 7.20 2r38A1 TYR 59 HE2 -0.02 0.05 -0.18 -0.04 6.85 6.66 2r38A1 ASP 60 H 0.15 0.25 0.15 -0.55 8.40 8.39 2r38A1 ASP 60 HA 0.09 0.12 0.97 -0.75 4.63 5.05 2r38A1 ASP 60 HB2 0.06 0.04 0.01 -0.04 2.71 2.77 2r38A1 ASP 60 HB3 0.05 -0.06 0.04 -0.04 2.70 2.69 2r38A1 GLN 61 H 0.05 0.05 -0.05 -0.55 8.47 7.97 2r38A1 GLN 61 HA 0.04 -0.02 0.25 -0.75 4.36 3.87 2r38A1 GLN 61 HB2 0.05 0.16 0.01 -0.04 2.15 2.32 2r38A1 GLN 61 HB3 0.03 -0.01 0.14 -0.04 2.02 2.14 2r38A1 GLN 61 HG2 0.03 0.02 -0.02 -0.04 2.40 2.39 2r38A1 GLN 61 HG3 0.04 -0.12 -0.14 -0.04 2.39 2.13 2r38A1 GLN 61 HE21 0.03 0.00 -0.06 -0.04 6.97 6.90 2r38A1 GLN 61 HE22 0.04 -0.07 -0.13 -0.04 7.69 7.49 2r38A1 ILE 62 H 0.05 0.62 0.03 -0.55 8.25 8.40 2r38A1 ILE 62 HA 0.03 0.15 0.88 -0.75 4.18 4.48 2r38A1 ILE 62 HB 0.03 0.03 -0.02 -0.04 1.89 1.89 2r38A1 ILE 62 HG12 0.10 -0.02 -0.48 -0.04 1.49 1.05 2r38A1 ILE 62 HG13 0.04 -0.04 -0.11 -0.04 1.21 1.06 2r38A1 ILE 62 HG23 -0.02 0.00 -0.15 -0.04 0.93 0.73 2r38A1 ILE 62 HD13 0.03 0.03 -0.06 -0.04 0.88 0.84 2r38A1 LEU 63 H 0.01 0.13 0.19 -0.55 8.37 8.15 2r38A1 LEU 63 HA 0.01 0.23 0.76 -0.75 4.35 4.60 2r38A1 ILE 64 H 0.01 0.84 0.43 -0.55 8.25 8.98 2r38A1 ILE 64 HA 0.00 0.27 1.06 -0.75 4.18 4.77 2r38A1 ILE 64 HB 0.01 -0.04 -0.06 -0.04 1.89 1.76 2r38A1 ILE 64 HG12 -0.01 0.09 -0.14 -0.04 1.49 1.39 2r38A1 ILE 64 HG13 0.00 0.00 -0.50 -0.04 1.21 0.67 2r38A1 ILE 64 HG23 0.00 -0.02 -0.26 -0.04 0.93 0.61 2r38A1 ILE 64 HD13 -0.00 -0.02 -0.20 -0.04 0.88 0.61 2r38A1 GLU 65 H 0.01 0.59 0.35 -0.55 8.60 9.00 2r38A1 GLU 65 HA 0.03 0.45 1.21 -0.75 4.29 5.22 2r38A1 GLU 65 HB2 0.01 -0.01 -0.04 -0.04 2.09 2.02 2r38A1 GLU 65 HB3 0.01 -0.11 0.09 -0.04 1.99 1.95 2r38A1 GLU 65 HG2 0.03 -0.18 -0.26 -0.04 2.34 1.89 2r38A1 GLU 65 HG3 0.04 0.18 -0.45 -0.04 2.34 2.06 2r38A1 ILE 66 H 0.06 0.86 0.21 -0.55 8.25 8.84 2r38A1 ILE 66 HA 0.02 0.16 0.88 -0.75 4.18 4.49 2r38A1 ILE 66 HB 0.01 0.00 -0.28 -0.04 1.89 1.58 2r38A1 ILE 66 HG12 -0.04 0.03 -0.20 -0.04 1.49 1.24 2r38A1 ILE 66 HG13 -0.01 0.02 -0.09 -0.04 1.21 1.10 2r38A1 ILE 66 HG23 0.01 0.03 -0.04 -0.04 0.93 0.90 2r38A1 ILE 66 HD13 -0.02 -0.01 -0.18 -0.04 0.88 0.63 2r38A1 CYS 67 H 0.04 0.28 0.18 -0.55 8.50 8.45 2r38A1 CYS 67 HA 0.06 0.03 0.37 -0.75 4.58 4.28 2r38A1 CYS 67 HB2 0.03 0.20 -0.07 -0.04 2.97 3.09 2r38A1 CYS 67 HB3 0.09 0.04 0.19 -0.04 2.97 3.25 2r38A1 GLY 68 H 0.06 0.04 -0.24 -0.55 8.43 7.75 2r38A1 GLY 68 HA2 0.02 -0.04 0.21 -0.51 4.01 3.69 2r38A1 GLY 68 HA3 0.01 0.09 0.34 -0.51 4.01 3.94 2r38A1 HIS 69 H 0.25 0.55 -0.69 -0.55 8.41 7.98 2r38A1 HIS 69 HA 0.00 0.16 0.98 -0.75 4.63 5.02 2r38A1 HIS 69 HB2 0.00 0.05 0.10 -0.04 3.26 3.38 2r38A1 HIS 69 HB3 0.00 0.02 -0.01 -0.04 3.20 3.18 2r38A1 HIS 69 HD2 0.00 0.01 0.06 -0.04 6.97 7.00 2r38A1 HIS 69 HE1 0.00 -0.05 0.05 -0.04 7.75 7.71 2r38A1 LYS 70 H 0.04 0.20 0.15 -0.55 8.42 8.26 2r38A1 LYS 70 HA 0.04 0.24 1.08 -0.75 4.32 4.92 2r38A1 LYS 70 HB2 0.02 -0.01 0.13 -0.04 1.87 1.96 2r38A1 LYS 70 HB3 0.02 0.01 -0.03 -0.04 1.79 1.75 2r38A1 LYS 70 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.32 2r38A1 LYS 70 HG3 0.02 -0.04 -0.23 -0.04 1.46 1.16 2r38A1 LYS 70 HD2 -0.00 0.04 -0.06 -0.04 1.69 1.63 2r38A1 LYS 70 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 2r38A1 LYS 70 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.91 2r38A1 LYS 70 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.89 2r38A1 ALA 71 H 0.03 0.84 0.42 -0.55 8.40 9.14 2r38A1 ALA 71 HA 0.03 0.18 0.93 -0.75 4.34 4.73 2r38A1 ALA 71 HB3 0.02 0.00 -0.09 -0.04 1.41 1.31 2r38A1 ILE 72 H 0.02 0.24 0.20 -0.55 8.25 8.16 2r38A1 ILE 72 HA 0.02 0.35 0.92 -0.75 4.18 4.72 2r38A1 ILE 72 HB 0.02 -0.01 0.11 -0.04 1.89 1.97 2r38A1 ILE 72 HG12 0.02 -0.03 -0.23 -0.04 1.49 1.21 2r38A1 ILE 72 HG13 0.02 -0.00 -0.07 -0.04 1.21 1.11 2r38A1 ILE 72 HG23 0.02 -0.01 -0.22 -0.04 0.93 0.68 2r38A1 ILE 72 HD13 0.02 0.04 -0.16 -0.04 0.88 0.74 2r38A1 GLY 73 H 0.03 0.63 0.24 -0.55 8.43 8.79 2r38A1 GLY 73 HA2 0.03 0.05 0.32 -0.51 4.01 3.89 2r38A1 GLY 73 HA3 0.02 0.10 0.46 -0.51 4.01 4.08 2r38A1 THR 74 H 0.03 0.13 0.17 -0.55 8.28 8.07 2r38A1 THR 74 HA 0.07 0.30 0.87 -0.75 4.39 4.88 2r38A1 THR 74 HB 0.04 -0.08 0.14 -0.04 4.32 4.38 2r38A1 THR 74 HG23 0.06 0.03 -0.21 -0.04 1.22 1.05 2r38A1 VAL 75 H 0.11 0.73 0.34 -0.55 8.24 8.88 2r38A1 VAL 75 HA 0.04 0.14 0.91 -0.75 4.13 4.46 2r38A1 VAL 75 HB 0.05 0.00 0.05 -0.04 2.12 2.18 2r38A1 VAL 75 HG13 0.01 -0.01 -0.28 -0.04 0.97 0.64 2r38A1 VAL 75 HG23 0.01 -0.00 -0.29 -0.04 0.95 0.63 2r38A1 LEU 76 H 0.04 0.73 0.24 -0.55 8.37 8.84 2r38A1 LEU 76 HA 0.08 0.26 0.89 -0.75 4.35 4.83 2r38A1 LEU 76 HB2 0.03 -0.02 0.16 -0.04 1.64 1.77 2r38A1 LEU 76 HB3 0.03 -0.03 -0.10 -0.04 1.64 1.50 2r38A1 LEU 76 HG 0.04 0.08 -0.09 -0.04 1.64 1.63 2r38A1 LEU 76 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.73 2r38A1 LEU 76 HD23 0.06 -0.00 -0.23 -0.04 0.89 0.67 2r38A1 VAL 77 H 0.07 0.68 0.35 -0.55 8.24 8.78 2r38A1 VAL 77 HA 0.00 0.36 1.10 -0.75 4.13 4.85 2r38A1 VAL 77 HB 0.09 -0.05 0.16 -0.04 2.12 2.27 2r38A1 VAL 77 HG13 -0.05 0.10 -0.11 -0.04 0.97 0.87 2r38A1 VAL 77 HG23 -0.01 0.02 -0.25 -0.04 0.95 0.67 2r38A1 GLY 78 H -0.02 0.68 0.27 -0.55 8.43 8.82 2r38A1 GLY 78 HA2 -0.04 0.03 0.41 -0.51 4.01 3.90 2r38A1 GLY 78 HA3 -0.02 0.18 0.48 -0.51 4.01 4.14 2r38A1 PRO 79 HA -0.01 0.07 0.36 -0.51 4.44 4.35 2r38A1 PRO 79 HB2 -0.01 0.04 0.21 -0.04 2.28 2.49 2r38A1 PRO 79 HB3 -0.01 0.00 0.13 -0.04 2.02 2.10 2r38A1 PRO 79 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 2r38A1 PRO 79 HG3 -0.00 0.01 0.14 -0.04 2.03 2.14 2r38A1 PRO 79 HD2 -0.01 0.32 0.18 -0.04 3.68 4.14 2r38A1 PRO 79 HD3 -0.02 0.09 0.25 -0.04 3.65 3.93 2r38A1 THR 80 H -0.01 0.52 -0.10 -0.55 8.28 8.13 2r38A1 THR 80 HA -0.01 0.18 0.57 -0.75 4.39 4.37 2r38A1 THR 80 HB -0.01 -0.03 -0.19 -0.04 4.32 4.05 2r38A1 THR 80 HG23 -0.01 0.04 -0.42 -0.04 1.22 0.78 2r38A1 PRO 81 HA -0.01 0.13 0.59 -0.51 4.44 4.64 2r38A1 PRO 81 HB2 -0.01 0.00 0.01 -0.04 2.28 2.24 2r38A1 PRO 81 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 2r38A1 PRO 81 HG2 -0.02 0.01 -0.01 -0.04 2.03 1.97 2r38A1 PRO 81 HG3 -0.02 0.05 0.03 -0.04 2.03 2.05 2r38A1 PRO 81 HD2 -0.02 0.06 0.15 -0.04 3.68 3.83 2r38A1 PRO 81 HD3 -0.02 0.21 0.16 -0.04 3.65 3.97 2r38A1 VAL 82 H -0.01 0.16 -0.32 -0.55 8.24 7.51 2r38A1 VAL 82 HA -0.01 0.11 0.73 -0.75 4.13 4.20 2r38A1 VAL 82 HB -0.01 0.04 -0.20 -0.04 2.12 1.90 2r38A1 VAL 82 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.83 2r38A1 VAL 82 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.77 2r38A1 ASN 83 H -0.01 0.16 0.12 -0.55 8.53 8.25 2r38A1 ASN 83 HA -0.01 0.25 0.78 -0.75 4.76 5.02 2r38A1 ASN 83 HB2 -0.01 0.08 0.31 -0.04 2.88 3.22 2r38A1 ASN 83 HB3 -0.01 0.01 0.06 -0.04 2.79 2.81 2r38A1 ASN 83 HD21 -0.01 -0.05 0.08 -0.04 7.03 7.01 2r38A1 ASN 83 HD22 -0.01 0.47 0.18 -0.04 7.74 8.34 2r38A1 VAL 84 H -0.01 0.67 0.44 -0.55 8.24 8.79 2r38A1 VAL 84 HA -0.01 0.14 1.04 -0.75 4.13 4.55 2r38A1 VAL 84 HB -0.01 0.07 0.02 -0.04 2.12 2.15 2r38A1 VAL 84 HG13 -0.01 0.03 -0.28 -0.04 0.97 0.66 2r38A1 VAL 84 HG23 -0.01 -0.02 0.01 -0.04 0.95 0.89 2r38A1 ILE 85 H -0.01 0.66 0.15 -0.55 8.25 8.49 2r38A1 ILE 85 HA -0.00 0.06 0.83 -0.75 4.18 4.31 2r38A1 ILE 85 HB -0.01 -0.02 0.05 -0.04 1.89 1.87 2r38A1 ILE 85 HG12 -0.01 -0.03 -0.30 -0.04 1.49 1.11 2r38A1 ILE 85 HG13 -0.01 0.04 -0.20 -0.04 1.21 0.99 2r38A1 ILE 85 HG23 -0.01 0.02 -0.19 -0.04 0.93 0.71 2r38A1 ILE 85 HD13 -0.00 0.02 -0.23 -0.04 0.88 0.63 2r38A1 GLY 86 H -0.00 0.04 -0.09 -0.55 8.43 7.83 2r38A1 GLY 86 HA2 -0.01 0.37 0.50 -0.51 4.01 4.36 2r38A1 GLY 86 HA3 -0.00 -0.02 -0.33 -0.51 4.01 3.15 2r38A1 ARG 87 H -0.00 0.76 0.14 -0.55 8.46 8.81 2r38A1 ARG 87 HA -0.00 -0.00 0.28 -0.75 4.34 3.86 2r38A1 ARG 87 HB2 0.00 0.07 0.14 -0.04 1.90 2.08 2r38A1 ARG 87 HB3 0.00 -0.03 0.05 -0.04 1.80 1.78 2r38A1 ARG 87 HG2 -0.00 -0.08 0.05 -0.04 1.67 1.60 2r38A1 ARG 87 HG3 -0.00 0.21 -0.01 -0.04 1.67 1.83 2r38A1 ARG 87 HD2 0.00 -0.06 0.02 -0.04 3.22 3.14 2r38A1 ARG 87 HD3 -0.00 0.12 0.04 -0.04 3.22 3.34 2r38A1 ASN 88 H 0.01 0.36 -0.21 -0.55 8.53 8.14 2r38A1 ASN 88 HA 0.01 0.06 0.38 -0.75 4.76 4.46 2r38A1 ASN 88 HB2 0.02 -0.02 0.17 -0.04 2.88 3.01 2r38A1 ASN 88 HB3 0.01 0.20 0.27 -0.04 2.79 3.23 2r38A1 ASN 88 HD21 0.02 0.09 0.01 -0.04 7.03 7.11 2r38A1 ASN 88 HD22 0.02 -0.01 0.07 -0.04 7.74 7.78 2r38A1 LEU 89 H 0.00 0.33 -0.31 -0.55 8.37 7.84 2r38A1 LEU 89 HA 0.01 0.22 0.97 -0.75 4.35 4.79 2r38A1 LEU 89 HB2 0.00 -0.01 -0.02 -0.04 1.64 1.57 2r38A1 LEU 89 HB3 0.00 0.02 -0.11 -0.04 1.64 1.51 2r38A1 LEU 89 HG 0.01 -0.10 -0.29 -0.04 1.64 1.23 2r38A1 LEU 89 HD13 0.01 -0.00 -0.15 -0.04 0.93 0.74 2r38A1 LEU 89 HD23 0.01 0.03 -0.31 -0.04 0.89 0.57 2r38A1 LEU 90 H -0.01 0.49 -0.01 -0.55 8.37 8.29 2r38A1 LEU 90 HA -0.03 0.04 0.38 -0.75 4.35 4.00 2r38A1 LEU 90 HB2 -0.01 0.02 -0.02 -0.04 1.64 1.59 2r38A1 LEU 90 HB3 -0.02 0.01 -0.08 -0.04 1.64 1.50 2r38A1 LEU 90 HG -0.01 0.14 -0.34 -0.04 1.64 1.38 2r38A1 LEU 90 HD13 -0.01 -0.01 -0.33 -0.04 0.93 0.54 2r38A1 LEU 90 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.69 2r38A1 THR 91 H -0.00 0.54 -0.23 -0.55 8.28 8.04 2r38A1 THR 91 HA -0.00 0.11 0.48 -0.75 4.39 4.23 2r38A1 THR 91 HB 0.00 -0.02 0.00 -0.04 4.32 4.26 2r38A1 THR 91 HG23 0.00 0.06 0.04 -0.04 1.22 1.28 2r38A1 GLN 92 H 0.00 0.25 -0.35 -0.55 8.47 7.82 2r38A1 GLN 92 HA 0.01 0.05 0.35 -0.75 4.36 4.01 2r38A1 GLN 92 HB2 0.01 0.11 0.12 -0.04 2.15 2.34 2r38A1 GLN 92 HB3 0.02 -0.04 0.14 -0.04 2.02 2.11 2r38A1 GLN 92 HG2 0.01 0.08 0.17 -0.04 2.40 2.62 2r38A1 GLN 92 HG3 0.02 0.07 0.19 -0.04 2.39 2.63 2r38A1 GLN 92 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 2r38A1 GLN 92 HE22 0.01 -0.05 -0.07 -0.04 7.69 7.54 2r38A1 ILE 93 H -0.02 0.24 -0.38 -0.55 8.25 7.54 2r38A1 ILE 93 HA 0.03 0.18 0.81 -0.75 4.18 4.45 2r38A1 ILE 93 HB -0.42 0.02 0.10 -0.04 1.89 1.55 2r38A1 ILE 93 HG12 -0.07 0.05 0.04 -0.04 1.49 1.47 2r38A1 ILE 93 HG13 -0.13 0.00 -0.22 -0.04 1.21 0.82 2r38A1 ILE 93 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.71 2r38A1 ILE 93 HD13 -0.14 -0.02 -0.10 -0.04 0.88 0.58 2r38A1 GLY 94 H -0.01 0.40 -0.48 -0.55 8.43 7.79 2r38A1 GLY 94 HA2 -0.00 0.03 0.28 -0.51 4.01 3.81 2r38A1 GLY 94 HA3 0.01 0.03 0.39 -0.51 4.01 3.92 2r38A1 CYS 95 H -0.03 0.49 -0.01 -0.55 8.50 8.41 2r38A1 CYS 95 HA -0.03 0.11 0.59 -0.75 4.58 4.50 2r38A1 CYS 95 HB2 -0.06 0.01 -0.02 -0.04 2.97 2.86 2r38A1 CYS 95 HB3 -0.03 -0.06 0.02 -0.04 2.97 2.86 2r38A1 THR 96 H -0.01 0.25 0.22 -0.55 8.28 8.20 2r38A1 THR 96 HA 0.00 0.15 0.93 -0.75 4.39 4.72 2r38A1 THR 96 HB 0.00 0.06 0.03 -0.04 4.32 4.37 2r38A1 THR 96 HG23 -0.00 0.02 -0.21 -0.04 1.22 0.98 2r38A1 LEU 97 H 0.02 0.14 0.14 -0.55 8.37 8.12 2r38A1 LEU 97 HA 0.04 0.14 0.75 -0.75 4.35 4.53 2r38A1 LEU 97 HB2 0.07 -0.01 0.12 -0.04 1.64 1.78 2r38A1 LEU 97 HB3 0.13 -0.00 -0.02 -0.04 1.64 1.71 2r38A1 LEU 97 HG 0.02 -0.01 -0.07 -0.04 1.64 1.54 2r38A1 LEU 97 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.90 2r38A1 LEU 97 HD23 0.01 0.01 0.02 -0.04 0.89 0.88 2r38A1 ASN 98 H 0.09 0.26 0.12 -0.55 8.53 8.46 2r38A1 ASN 98 HA -0.00 0.12 0.83 -0.75 4.76 4.95 2r38A1 ASN 98 HB2 0.03 0.02 0.03 -0.04 2.88 2.92 2r38A1 ASN 98 HB3 0.00 -0.03 -0.06 -0.04 2.79 2.67 2r38A1 ASN 98 HD21 -0.02 0.02 -0.08 -0.04 7.03 6.90 2r38A1 ASN 98 HD22 -0.03 -0.07 0.01 -0.04 7.74 7.60 2r38A1 PHE 99 H -0.22 0.13 0.01 -0.55 8.34 7.71 2r38A1 PHE 99 HA -0.03 0.17 0.28 -0.75 4.62 4.29 2r38A1 PHE 99 HB2 -0.03 0.02 0.07 -0.04 3.15 3.16 2r38A1 PHE 99 HB3 -0.04 0.11 -0.04 -0.04 3.06 3.05 2r38A1 PHE 99 HD2 -0.03 -0.04 -0.18 -0.04 7.28 7.00 2r38A1 PHE 99 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.27 2r38A1 PHE 99 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24