============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 11 1.000 -7.455 -1.440 9.592 -99.200 -91.000 PHE 19 1.000 -7.056 -5.711 2.354 -99.200 -91.000 HIS 25 0.900 2.791 -8.308 4.041 -99.200 -91.000 TRP 36 1.040 9.618 -6.468 -1.610 -99.200 -91.000 TRP6 36 1.020 8.318 -7.970 -2.890 -99.200 -91.000 TRP 44 1.040 1.271 -9.770 -1.096 -99.200 -91.000 TRP6 44 1.020 2.571 -11.601 -1.812 -99.200 -91.000 PHE 57 1.000 -7.746 -2.480 -2.219 -99.200 -91.000 TRP 76 1.040 -1.620 8.726 -2.603 -99.200 -91.000 TRP6 76 1.020 -3.121 10.114 -1.421 -99.200 -91.000 TYR 84 0.840 7.525 7.163 -2.425 -99.200 -91.000 PHE 94 1.000 -2.588 0.672 0.271 -99.200 -91.000 HIS 99 0.900 -20.678 7.914 5.515 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xo3A19 SER 1 HA -0.01 -0.08 0.12 -0.75 4.49 3.78 1xo3A19 SER 1 HB2 -0.00 0.01 -0.14 -0.04 3.95 3.77 1xo3A19 SER 1 HB3 -0.01 -0.02 -0.05 -0.04 3.93 3.81 1xo3A19 ALA 2 H 0.00 0.05 -0.02 -0.55 8.40 7.89 1xo3A19 ALA 2 HA 0.03 0.16 0.66 -0.75 4.34 4.43 1xo3A19 ALA 2 HB3 0.03 -0.06 -0.00 -0.04 1.41 1.34 1xo3A19 ALA 3 H 0.01 0.21 0.13 -0.55 8.40 8.21 1xo3A19 ALA 3 HA 0.01 0.07 0.50 -0.75 4.34 4.17 1xo3A19 ALA 3 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 1xo3A19 PRO 4 HA 0.01 0.07 0.43 -0.51 4.44 4.44 1xo3A19 PRO 4 HB2 0.03 -0.03 0.04 -0.04 2.28 2.28 1xo3A19 PRO 4 HB3 0.01 0.02 -0.01 -0.04 2.02 2.00 1xo3A19 PRO 4 HG2 0.04 0.07 -0.13 -0.04 2.03 1.96 1xo3A19 PRO 4 HG3 0.02 0.07 -0.83 -0.04 2.03 1.25 1xo3A19 PRO 4 HD2 0.02 -0.03 0.08 -0.04 3.68 3.71 1xo3A19 PRO 4 HD3 0.01 0.07 -0.04 -0.04 3.65 3.65 1xo3A19 LEU 5 H 0.04 0.18 0.01 -0.55 8.37 8.05 1xo3A19 LEU 5 HA 0.02 0.21 0.76 -0.75 4.35 4.58 1xo3A19 LEU 5 HB2 0.04 -0.02 -0.20 -0.04 1.64 1.43 1xo3A19 LEU 5 HB3 0.02 -0.10 -0.21 -0.04 1.64 1.31 1xo3A19 LEU 5 HG 0.03 -0.09 -0.53 -0.04 1.64 1.00 1xo3A19 LEU 5 HD13 0.03 -0.04 -0.24 -0.04 0.93 0.64 1xo3A19 LEU 5 HD23 0.02 0.03 -0.00 -0.04 0.89 0.90 1xo3A19 CYS 6 H 0.01 0.13 0.19 -0.55 8.50 8.28 1xo3A19 CYS 6 HA 0.00 0.17 1.13 -0.75 4.58 5.13 1xo3A19 CYS 6 HB2 -0.01 0.05 -0.00 -0.04 2.97 2.97 1xo3A19 CYS 6 HB3 -0.01 -0.03 0.17 -0.04 2.97 3.06 1xo3A19 VAL 7 H -0.03 0.59 0.36 -0.55 8.24 8.61 1xo3A19 VAL 7 HA -0.02 0.14 1.10 -0.75 4.13 4.60 1xo3A19 VAL 7 HB -0.02 0.01 0.11 -0.04 2.12 2.18 1xo3A19 VAL 7 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.78 1xo3A19 VAL 7 HG23 -0.01 0.03 -0.03 -0.04 0.95 0.90 1xo3A19 LYS 8 H -0.02 0.80 0.40 -0.55 8.42 9.05 1xo3A19 LYS 8 HA -0.05 0.13 1.09 -0.75 4.32 4.74 1xo3A19 LYS 8 HB2 -0.02 -0.01 -0.06 -0.04 1.87 1.74 1xo3A19 LYS 8 HB3 -0.01 0.02 0.16 -0.04 1.79 1.92 1xo3A19 LYS 8 HG2 0.02 0.01 -0.43 -0.04 1.46 1.02 1xo3A19 LYS 8 HG3 -0.01 -0.02 -0.12 -0.04 1.46 1.28 1xo3A19 LYS 8 HD2 0.02 -0.03 -0.11 -0.04 1.69 1.53 1xo3A19 LYS 8 HD3 -0.00 0.01 -0.08 -0.04 1.68 1.56 1xo3A19 LYS 8 HE2 0.00 0.01 -0.07 -0.04 2.99 2.90 1xo3A19 LYS 8 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 1xo3A19 VAL 9 H 0.01 0.65 0.34 -0.55 8.24 8.68 1xo3A19 VAL 9 HA 0.12 0.37 1.13 -0.75 4.13 4.99 1xo3A19 VAL 9 HB 0.12 0.09 0.21 -0.04 2.12 2.49 1xo3A19 VAL 9 HG13 0.18 -0.00 -0.09 -0.04 0.97 1.02 1xo3A19 VAL 9 HG23 0.08 -0.03 -0.08 -0.04 0.95 0.89 1xo3A19 GLU 10 H 0.19 0.61 0.40 -0.55 8.60 9.25 1xo3A19 GLU 10 HA 0.18 0.45 0.85 -0.75 4.29 5.02 1xo3A19 GLU 10 HB2 0.08 -0.02 -0.33 -0.04 2.09 1.78 1xo3A19 GLU 10 HB3 0.06 -0.01 -0.12 -0.04 1.99 1.89 1xo3A19 GLU 10 HG2 0.04 0.29 -0.05 -0.04 2.34 2.58 1xo3A19 GLU 10 HG3 0.19 -0.17 -0.17 -0.04 2.34 2.15 1xo3A19 PHE 11 H 0.40 0.10 0.08 -0.55 8.34 8.36 1xo3A19 PHE 11 HA 0.19 0.12 0.79 -0.75 4.62 4.96 1xo3A19 PHE 11 HB2 0.10 -0.17 0.08 -0.04 3.15 3.13 1xo3A19 PHE 11 HB3 0.14 0.21 0.22 -0.04 3.06 3.58 1xo3A19 PHE 11 HD2 0.03 -0.26 -0.02 -0.04 7.28 6.99 1xo3A19 PHE 11 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 1xo3A19 PHE 11 HZ 0.01 0.08 -0.02 -0.04 7.32 7.34 1xo3A19 GLY 12 H 0.00 0.22 0.31 -0.55 8.43 8.42 1xo3A19 GLY 12 HA2 -0.69 0.26 0.88 -0.51 4.01 3.94 1xo3A19 GLY 12 HA3 -0.21 0.06 0.25 -0.51 4.01 3.59 1xo3A19 GLY 13 H -0.01 0.20 0.51 -0.55 8.43 8.59 1xo3A19 GLY 13 HA2 0.01 0.26 0.54 -0.51 4.01 4.30 1xo3A19 GLY 13 HA3 0.03 0.13 0.59 -0.51 4.01 4.25 1xo3A19 GLY 14 H 0.25 0.57 -0.14 -0.55 8.43 8.56 1xo3A19 GLY 14 HA2 0.31 0.04 0.30 -0.51 4.01 4.16 1xo3A19 GLY 14 HA3 0.11 0.19 0.46 -0.51 4.01 4.26 1xo3A19 ALA 15 H 0.49 -0.00 -0.38 -0.55 8.40 7.96 1xo3A19 ALA 15 HA -0.08 0.19 0.27 -0.75 4.34 3.96 1xo3A19 ALA 15 HB3 0.25 -0.01 0.10 -0.04 1.41 1.71 1xo3A19 GLU 16 H -0.13 0.03 -0.32 -0.55 8.60 7.63 1xo3A19 GLU 16 HA -0.15 0.31 0.40 -0.75 4.29 4.09 1xo3A19 GLU 16 HB2 -0.31 -0.11 -0.27 -0.04 2.09 1.37 1xo3A19 GLU 16 HB3 -0.83 0.01 -0.12 -0.04 1.99 1.01 1xo3A19 GLU 16 HG2 -1.27 -0.10 -0.11 -0.04 2.34 0.83 1xo3A19 GLU 16 HG3 -0.44 0.08 -0.31 -0.04 2.34 1.63 1xo3A19 LEU 17 H -0.28 0.27 -0.42 -0.55 8.37 7.39 1xo3A19 LEU 17 HA -0.18 0.09 0.25 -0.75 4.35 3.75 1xo3A19 LEU 17 HB2 -0.14 0.18 0.05 -0.04 1.64 1.68 1xo3A19 LEU 17 HB3 -0.12 0.03 0.07 -0.04 1.64 1.58 1xo3A19 LEU 17 HG -0.16 -0.13 -0.01 -0.04 1.64 1.30 1xo3A19 LEU 17 HD13 -0.05 0.02 0.03 -0.04 0.93 0.88 1xo3A19 LEU 17 HD23 -0.12 0.01 -0.09 -0.04 0.89 0.65 1xo3A19 LEU 18 H -0.57 0.31 -0.59 -0.55 8.37 6.97 1xo3A19 LEU 18 HA -0.26 0.08 0.65 -0.75 4.35 4.06 1xo3A19 LEU 18 HB2 -1.47 0.18 0.05 -0.04 1.64 0.36 1xo3A19 LEU 18 HB3 -0.49 -0.09 0.06 -0.04 1.64 1.08 1xo3A19 LEU 18 HG -0.35 -0.01 0.02 -0.04 1.64 1.26 1xo3A19 LEU 18 HD13 -0.26 -0.01 0.02 -0.04 0.93 0.64 1xo3A19 LEU 18 HD23 -0.13 0.00 -0.04 -0.04 0.89 0.68 1xo3A19 PHE 19 H -0.50 0.29 -0.31 -0.55 8.34 7.27 1xo3A19 PHE 19 HA -0.16 0.61 0.83 -0.75 4.62 5.15 1xo3A19 PHE 19 HB2 -0.13 -0.26 0.24 -0.04 3.15 2.95 1xo3A19 PHE 19 HB3 -0.14 0.06 0.21 -0.04 3.06 3.15 1xo3A19 PHE 19 HD2 -0.19 0.27 -0.37 -0.04 7.28 6.95 1xo3A19 PHE 19 HE2 -0.48 -0.06 -0.17 -0.04 7.38 6.63 1xo3A19 PHE 19 HZ -0.32 -0.09 -0.08 -0.04 7.32 6.79 1xo3A19 ASP 20 H -0.10 0.15 -0.45 -0.55 8.40 7.46 1xo3A19 ASP 20 HA -0.07 0.03 0.28 -0.75 4.63 4.12 1xo3A19 ASP 20 HB2 -0.03 -0.00 -0.12 -0.04 2.71 2.51 1xo3A19 ASP 20 HB3 -0.02 0.33 0.26 -0.04 2.70 3.23 1xo3A19 GLY 21 H -0.05 0.14 -0.56 -0.55 8.43 7.41 1xo3A19 GLY 21 HA2 -0.16 -0.13 0.09 -0.51 4.01 3.30 1xo3A19 GLY 21 HA3 -0.08 0.21 0.74 -0.51 4.01 4.37 1xo3A19 VAL 22 H 0.06 0.08 0.05 -0.55 8.24 7.88 1xo3A19 VAL 22 HA 0.02 0.17 0.92 -0.75 4.13 4.49 1xo3A19 VAL 22 HB 0.11 -0.04 0.14 -0.04 2.12 2.29 1xo3A19 VAL 22 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.75 1xo3A19 VAL 22 HG23 0.01 0.09 -0.03 -0.04 0.95 0.98 1xo3A19 LYS 23 H 0.06 0.22 0.03 -0.55 8.42 8.18 1xo3A19 LYS 23 HA 0.26 0.07 0.82 -0.75 4.32 4.71 1xo3A19 LYS 23 HB2 0.14 -0.13 0.25 -0.04 1.87 2.08 1xo3A19 LYS 23 HB3 0.46 0.01 0.08 -0.04 1.79 2.30 1xo3A19 LYS 23 HG2 -0.47 -0.08 -0.21 -0.04 1.46 0.67 1xo3A19 LYS 23 HG3 -0.08 0.08 -0.30 -0.04 1.46 1.11 1xo3A19 LYS 23 HD2 -0.07 0.05 -0.05 -0.04 1.69 1.58 1xo3A19 LYS 23 HD3 0.04 0.03 0.02 -0.04 1.68 1.74 1xo3A19 LYS 23 HE2 0.16 0.03 0.01 -0.04 2.99 3.14 1xo3A19 LYS 23 HE3 0.46 -0.03 -0.01 -0.04 2.99 3.36 1xo3A19 LYS 24 H 0.13 0.11 0.19 -0.55 8.42 8.29 1xo3A19 LYS 24 HA 0.12 0.27 0.92 -0.75 4.32 4.87 1xo3A19 LYS 24 HB2 0.08 -0.02 0.09 -0.04 1.87 1.99 1xo3A19 LYS 24 HB3 0.06 -0.02 0.18 -0.04 1.79 1.97 1xo3A19 LYS 24 HG2 0.01 -0.03 -0.36 -0.04 1.46 1.04 1xo3A19 LYS 24 HG3 0.03 0.03 -0.09 -0.04 1.46 1.38 1xo3A19 LYS 24 HD2 0.02 0.00 -0.04 -0.04 1.69 1.64 1xo3A19 LYS 24 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1xo3A19 LYS 24 HE2 -0.03 -0.03 -0.08 -0.04 2.99 2.81 1xo3A19 LYS 24 HE3 -0.02 0.00 -0.09 -0.04 2.99 2.85 1xo3A19 HIS 25 H 0.11 1.11 0.43 -0.55 8.41 9.51 1xo3A19 HIS 25 HA -0.03 0.10 0.77 -0.75 4.63 4.71 1xo3A19 HIS 25 HB2 -0.03 0.02 -0.11 -0.04 3.26 3.10 1xo3A19 HIS 25 HB3 -0.05 -0.02 0.11 -0.04 3.20 3.19 1xo3A19 HIS 25 HD2 -0.03 -0.00 0.02 -0.04 6.97 6.91 1xo3A19 HIS 25 HE1 -0.71 -0.05 -0.09 -0.04 7.75 6.85 1xo3A19 GLN 26 H -0.31 0.16 0.10 -0.55 8.47 7.88 1xo3A19 GLN 26 HA -0.18 0.10 0.85 -0.75 4.36 4.37 1xo3A19 GLN 26 HB2 -0.12 -0.02 0.07 -0.04 2.15 2.03 1xo3A19 GLN 26 HB3 -0.20 0.01 0.11 -0.04 2.02 1.90 1xo3A19 GLN 26 HG2 -0.14 -0.01 -0.18 -0.04 2.40 2.04 1xo3A19 GLN 26 HG3 -0.10 0.04 -0.01 -0.04 2.39 2.29 1xo3A19 GLN 26 HE21 -0.06 -0.03 -0.08 -0.04 6.97 6.75 1xo3A19 GLN 26 HE22 -0.05 0.01 -0.04 -0.04 7.69 7.57 1xo3A19 VAL 27 H -0.20 0.61 0.37 -0.55 8.24 8.47 1xo3A19 VAL 27 HA -0.40 0.14 0.88 -0.75 4.13 3.99 1xo3A19 VAL 27 HB -0.44 0.05 -0.14 -0.04 2.12 1.54 1xo3A19 VAL 27 HG13 -0.18 -0.02 0.00 -0.04 0.97 0.74 1xo3A19 VAL 27 HG23 -1.00 -0.00 -0.14 -0.04 0.95 -0.24 1xo3A19 ALA 28 H -0.18 0.21 0.14 -0.55 8.40 8.02 1xo3A19 ALA 28 HA -0.00 0.08 1.04 -0.75 4.34 4.70 1xo3A19 ALA 28 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1xo3A19 LEU 29 H 0.10 0.56 0.37 -0.55 8.37 8.86 1xo3A19 LEU 29 HA 0.48 0.06 0.43 -0.75 4.35 4.57 1xo3A19 LEU 29 HB2 0.08 -0.21 0.19 -0.04 1.64 1.67 1xo3A19 LEU 29 HB3 0.07 0.10 0.09 -0.04 1.64 1.86 1xo3A19 LEU 29 HG 0.12 0.04 -0.05 -0.04 1.64 1.71 1xo3A19 LEU 29 HD13 0.07 -0.03 -0.08 -0.04 0.93 0.85 1xo3A19 LEU 29 HD23 0.32 -0.02 -0.12 -0.04 0.89 1.03 1xo3A19 PRO 30 HA 0.03 0.15 0.69 -0.51 4.44 4.80 1xo3A19 PRO 30 HB2 -0.10 -0.05 -0.07 -0.04 2.28 2.01 1xo3A19 PRO 30 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 1xo3A19 PRO 30 HG2 -0.41 0.13 0.17 -0.04 2.03 1.87 1xo3A19 PRO 30 HG3 -0.15 0.10 0.09 -0.04 2.03 2.03 1xo3A19 PRO 30 HD2 -0.18 -0.01 0.26 -0.04 3.68 3.71 1xo3A19 PRO 30 HD3 -0.13 0.15 0.27 -0.04 3.65 3.90 1xo3A19 GLY 31 H -0.01 0.20 0.07 -0.55 8.43 8.14 1xo3A19 GLY 31 HA2 -0.01 0.16 0.68 -0.51 4.01 4.33 1xo3A19 GLY 31 HA3 -0.00 0.05 0.37 -0.51 4.01 3.92 1xo3A19 GLN 32 H -0.04 0.25 -0.23 -0.55 8.47 7.91 1xo3A19 GLN 32 HA -0.02 0.07 0.30 -0.75 4.36 3.95 1xo3A19 GLN 32 HB2 -0.03 -0.00 0.02 -0.04 2.15 2.10 1xo3A19 GLN 32 HB3 -0.03 0.22 0.23 -0.04 2.02 2.40 1xo3A19 GLN 32 HG2 -0.05 -0.11 -0.41 -0.04 2.40 1.78 1xo3A19 GLN 32 HG3 -0.07 0.01 -0.04 -0.04 2.39 2.26 1xo3A19 GLN 32 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.87 1xo3A19 GLN 32 HE22 -0.05 -0.03 -0.06 -0.04 7.69 7.51 1xo3A19 GLU 33 H -0.08 0.20 -0.07 -0.55 8.60 8.11 1xo3A19 GLU 33 HA -0.05 0.09 0.56 -0.75 4.29 4.13 1xo3A19 GLU 33 HB2 -0.05 0.10 -0.12 -0.04 2.09 1.98 1xo3A19 GLU 33 HB3 -0.09 -0.02 0.05 -0.04 1.99 1.89 1xo3A19 GLU 33 HG2 -0.09 -0.01 -0.30 -0.04 2.34 1.90 1xo3A19 GLU 33 HG3 -0.05 0.03 0.02 -0.04 2.34 2.30 1xo3A19 GLU 34 H -0.06 0.20 0.08 -0.55 8.60 8.27 1xo3A19 GLU 34 HA -0.23 0.19 0.74 -0.75 4.29 4.23 1xo3A19 GLU 34 HB2 -0.01 0.07 0.21 -0.04 2.09 2.32 1xo3A19 GLU 34 HB3 0.01 -0.05 0.05 -0.04 1.99 1.95 1xo3A19 GLU 34 HG2 0.02 -0.00 0.03 -0.04 2.34 2.35 1xo3A19 GLU 34 HG3 -0.03 0.22 0.04 -0.04 2.34 2.52 1xo3A19 PRO 35 HA -0.13 0.13 0.54 -0.51 4.44 4.48 1xo3A19 PRO 35 HB2 -0.37 0.01 0.15 -0.04 2.28 2.04 1xo3A19 PRO 35 HB3 -0.27 0.04 0.03 -0.04 2.02 1.78 1xo3A19 PRO 35 HG2 -1.63 0.03 -0.03 -0.04 2.03 0.35 1xo3A19 PRO 35 HG3 -0.59 0.07 0.08 -0.04 2.03 1.54 1xo3A19 PRO 35 HD2 -1.21 0.05 0.21 -0.04 3.68 2.69 1xo3A19 PRO 35 HD3 -0.48 0.61 0.55 -0.04 3.65 4.29 1xo3A19 TRP 36 H -0.06 0.11 -0.58 -0.55 7.97 6.89 1xo3A19 TRP 36 HA -0.00 0.19 0.60 -0.75 4.62 4.65 1xo3A19 TRP 36 HB2 -0.01 -0.02 -0.05 -0.04 3.23 3.10 1xo3A19 TRP 36 HB3 -0.03 0.00 0.05 -0.04 3.23 3.21 1xo3A19 TRP 36 HD1 -0.05 -0.06 -0.29 -0.04 7.22 6.78 1xo3A19 TRP 36 HE1 -0.07 0.15 0.03 -0.04 10.20 10.26 1xo3A19 TRP 36 HE3 -0.03 0.08 -0.12 -0.04 7.59 7.47 1xo3A19 TRP 36 HZ2 -0.11 0.01 -0.02 -0.04 7.44 7.29 1xo3A19 TRP 36 HZ3 -0.02 0.01 -0.08 -0.04 7.13 7.00 1xo3A19 TRP 36 HH2 -0.10 0.00 -0.04 -0.04 7.19 7.02 1xo3A19 ASP 37 H 0.16 0.09 -0.72 -0.55 8.40 7.39 1xo3A19 ASP 37 HA 0.18 0.12 0.40 -0.75 4.63 4.58 1xo3A19 ASP 37 HB2 0.13 -0.19 0.06 -0.04 2.71 2.67 1xo3A19 ASP 37 HB3 0.14 0.10 0.29 -0.04 2.70 3.19 1xo3A19 ILE 38 H 0.20 0.17 0.26 -0.55 8.25 8.33 1xo3A19 ILE 38 HA 0.18 0.05 0.32 -0.75 4.18 3.97 1xo3A19 ILE 38 HB 0.19 0.05 -0.01 -0.04 1.89 2.08 1xo3A19 ILE 38 HG12 0.25 -0.04 0.16 -0.04 1.49 1.81 1xo3A19 ILE 38 HG13 0.21 -0.04 -0.04 -0.04 1.21 1.30 1xo3A19 ILE 38 HG23 0.12 -0.02 -0.08 -0.04 0.93 0.91 1xo3A19 ILE 38 HD13 0.04 -0.00 -0.01 -0.04 0.88 0.86 1xo3A19 ARG 39 H 0.15 0.52 -0.02 -0.55 8.46 8.56 1xo3A19 ARG 39 HA 0.14 0.34 0.48 -0.75 4.34 4.54 1xo3A19 ARG 39 HB2 0.10 -0.06 -0.01 -0.04 1.90 1.89 1xo3A19 ARG 39 HB3 0.11 -0.06 0.04 -0.04 1.80 1.85 1xo3A19 ARG 39 HG2 0.09 0.05 -0.01 -0.04 1.67 1.76 1xo3A19 ARG 39 HG3 0.07 -0.03 -0.03 -0.04 1.67 1.64 1xo3A19 ARG 39 HD2 0.09 -0.03 -0.14 -0.04 3.22 3.11 1xo3A19 ARG 39 HD3 0.11 -0.02 -0.56 -0.04 3.22 2.71 1xo3A19 ASN 40 H 0.17 0.24 -0.28 -0.55 8.53 8.11 1xo3A19 ASN 40 HA 0.18 0.06 0.37 -0.75 4.76 4.62 1xo3A19 ASN 40 HB2 0.28 0.10 0.13 -0.04 2.88 3.35 1xo3A19 ASN 40 HB3 0.32 -0.02 0.06 -0.04 2.79 3.11 1xo3A19 ASN 40 HD21 0.13 -0.10 0.01 -0.04 7.03 7.03 1xo3A19 ASN 40 HD22 0.07 -0.02 0.02 -0.04 7.74 7.77 1xo3A19 LEU 41 H 0.21 0.55 -0.19 -0.55 8.37 8.39 1xo3A19 LEU 41 HA 0.15 0.04 0.41 -0.75 4.35 4.19 1xo3A19 LEU 41 HB2 0.17 0.08 0.02 -0.04 1.64 1.86 1xo3A19 LEU 41 HB3 0.10 -0.04 -0.07 -0.04 1.64 1.60 1xo3A19 LEU 41 HG 0.03 0.03 -0.08 -0.04 1.64 1.58 1xo3A19 LEU 41 HD13 -0.32 -0.01 -0.04 -0.04 0.93 0.52 1xo3A19 LEU 41 HD23 0.21 0.04 -0.17 -0.04 0.89 0.93 1xo3A19 LEU 42 H 0.20 0.56 -0.28 -0.55 8.37 8.30 1xo3A19 LEU 42 HA 0.13 -0.02 0.43 -0.75 4.35 4.14 1xo3A19 LEU 42 HB2 0.24 0.04 0.06 -0.04 1.64 1.95 1xo3A19 LEU 42 HB3 0.16 0.30 0.09 -0.04 1.64 2.15 1xo3A19 LEU 42 HG 0.08 -0.11 -0.09 -0.04 1.64 1.49 1xo3A19 LEU 42 HD13 0.11 0.11 -0.37 -0.04 0.93 0.73 1xo3A19 LEU 42 HD23 0.09 0.02 -0.38 -0.04 0.89 0.58 1xo3A19 VAL 43 H 0.17 0.34 -0.44 -0.55 8.24 7.76 1xo3A19 VAL 43 HA 0.10 0.02 0.45 -0.75 4.13 3.95 1xo3A19 VAL 43 HB 0.18 0.22 0.17 -0.04 2.12 2.66 1xo3A19 VAL 43 HG13 0.09 -0.02 -0.08 -0.04 0.97 0.92 1xo3A19 VAL 43 HG23 0.11 0.08 0.05 -0.04 0.95 1.15 1xo3A19 TRP 44 H 0.29 0.52 -0.07 -0.55 7.97 8.17 1xo3A19 TRP 44 HA -0.04 0.03 0.36 -0.75 4.62 4.22 1xo3A19 TRP 44 HB2 -0.03 0.03 0.10 -0.04 3.23 3.29 1xo3A19 TRP 44 HB3 -0.11 0.12 0.15 -0.04 3.23 3.35 1xo3A19 TRP 44 HD1 -0.37 0.01 -0.26 -0.04 7.22 6.55 1xo3A19 TRP 44 HE1 -0.44 0.00 -0.07 -0.04 10.20 9.65 1xo3A19 TRP 44 HE3 0.03 0.00 -0.02 -0.04 7.59 7.57 1xo3A19 TRP 44 HZ2 -0.10 0.00 -0.03 -0.04 7.44 7.28 1xo3A19 TRP 44 HZ3 0.06 -0.01 -0.02 -0.04 7.13 7.12 1xo3A19 TRP 44 HH2 -0.01 -0.00 -0.02 -0.04 7.19 7.12 1xo3A19 ILE 45 H 0.13 0.60 -0.32 -0.55 8.25 8.11 1xo3A19 ILE 45 HA -0.28 0.01 0.39 -0.75 4.18 3.54 1xo3A19 ILE 45 HB -0.02 0.09 0.12 -0.04 1.89 2.04 1xo3A19 ILE 45 HG12 -0.27 -0.03 -0.05 -0.04 1.49 1.09 1xo3A19 ILE 45 HG13 -0.02 0.24 0.02 -0.04 1.21 1.42 1xo3A19 ILE 45 HG23 -0.50 -0.03 -0.14 -0.04 0.93 0.22 1xo3A19 ILE 45 HD13 -0.34 -0.03 -0.11 -0.04 0.88 0.35 1xo3A19 LYS 46 H 0.08 0.60 -0.17 -0.55 8.42 8.37 1xo3A19 LYS 46 HA 0.10 -0.04 0.39 -0.75 4.32 4.01 1xo3A19 LYS 46 HB2 0.25 -0.00 0.07 -0.04 1.87 2.15 1xo3A19 LYS 46 HB3 0.09 0.02 0.22 -0.04 1.79 2.08 1xo3A19 LYS 46 HG2 0.06 0.05 -0.27 -0.04 1.46 1.27 1xo3A19 LYS 46 HG3 0.19 -0.06 -0.02 -0.04 1.46 1.53 1xo3A19 LYS 46 HD2 0.08 -0.01 -0.05 -0.04 1.69 1.66 1xo3A19 LYS 46 HD3 0.07 -0.04 -0.08 -0.04 1.68 1.60 1xo3A19 LYS 46 HE2 0.12 0.01 -0.20 -0.04 2.99 2.89 1xo3A19 LYS 46 HE3 0.07 -0.15 -0.17 -0.04 2.99 2.70 1xo3A19 LYS 47 H -0.05 0.79 0.00 -0.55 8.42 8.61 1xo3A19 LYS 47 HA -0.06 0.03 0.16 -0.75 4.32 3.69 1xo3A19 LYS 47 HB2 -0.14 0.05 0.02 -0.04 1.87 1.76 1xo3A19 LYS 47 HB3 -0.10 -0.04 0.04 -0.04 1.79 1.65 1xo3A19 LYS 47 HG2 0.01 0.09 0.10 -0.04 1.46 1.61 1xo3A19 LYS 47 HG3 -0.01 -0.06 -0.01 -0.04 1.46 1.34 1xo3A19 LYS 47 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1xo3A19 LYS 47 HD3 0.00 -0.03 -0.12 -0.04 1.68 1.50 1xo3A19 LYS 47 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1xo3A19 LYS 47 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 1xo3A19 ASN 48 H -0.28 0.16 -0.47 -0.55 8.53 7.40 1xo3A19 ASN 48 HA -0.27 0.18 0.91 -0.75 4.76 4.84 1xo3A19 ASN 48 HB2 -0.74 0.14 0.14 -0.04 2.88 2.38 1xo3A19 ASN 48 HB3 -0.50 -0.06 -0.01 -0.04 2.79 2.18 1xo3A19 ASN 48 HD21 -0.91 0.43 0.19 -0.04 7.03 6.69 1xo3A19 ASN 48 HD22 -0.78 -0.09 -0.05 -0.04 7.74 6.78 1xo3A19 LEU 49 H -0.34 0.20 0.08 -0.55 8.37 7.76 1xo3A19 LEU 49 HA -0.21 0.05 0.35 -0.75 4.35 3.78 1xo3A19 LEU 49 HB2 -0.73 0.20 0.26 -0.04 1.64 1.33 1xo3A19 LEU 49 HB3 -1.20 -0.12 -0.00 -0.04 1.64 0.27 1xo3A19 LEU 49 HG -0.39 0.01 -0.01 -0.04 1.64 1.21 1xo3A19 LEU 49 HD13 -0.76 -0.03 -0.06 -0.04 0.93 0.04 1xo3A19 LEU 49 HD23 -0.21 0.00 -0.04 -0.04 0.89 0.61 1xo3A19 LEU 50 H -0.16 0.40 -0.04 -0.55 8.37 8.02 1xo3A19 LEU 50 HA 0.03 -0.04 0.29 -0.75 4.35 3.88 1xo3A19 LEU 50 HB2 -0.15 0.01 0.17 -0.04 1.64 1.63 1xo3A19 LEU 50 HB3 -0.05 0.12 0.08 -0.04 1.64 1.75 1xo3A19 LEU 50 HG -0.04 -0.09 -0.13 -0.04 1.64 1.35 1xo3A19 LEU 50 HD13 -0.06 -0.01 -0.44 -0.04 0.93 0.37 1xo3A19 LEU 50 HD23 -0.67 -0.00 -0.09 -0.04 0.89 0.08 1xo3A19 LYS 51 H -0.03 0.58 0.43 -0.55 8.42 8.84 1xo3A19 LYS 51 HA -0.05 0.18 0.58 -0.75 4.32 4.28 1xo3A19 LYS 51 HB2 -0.05 -0.02 0.10 -0.04 1.87 1.86 1xo3A19 LYS 51 HB3 -0.04 -0.08 0.07 -0.04 1.79 1.69 1xo3A19 LYS 51 HG2 -0.01 0.43 0.13 -0.04 1.46 1.97 1xo3A19 LYS 51 HG3 -0.03 -0.14 -0.12 -0.04 1.46 1.13 1xo3A19 LYS 51 HD2 -0.05 0.09 -0.13 -0.04 1.69 1.56 1xo3A19 LYS 51 HD3 -0.05 0.01 -0.04 -0.04 1.68 1.56 1xo3A19 LYS 51 HE2 -0.04 -0.06 -0.02 -0.04 2.99 2.83 1xo3A19 LYS 51 HE3 -0.04 -0.04 0.03 -0.04 2.99 2.90 1xo3A19 GLU 52 H -0.07 0.02 -0.03 -0.55 8.60 7.98 1xo3A19 GLU 52 HA -0.04 0.24 0.82 -0.75 4.29 4.56 1xo3A19 GLU 52 HB2 -0.04 -0.00 0.10 -0.04 2.09 2.11 1xo3A19 GLU 52 HB3 -0.05 0.06 0.04 -0.04 1.99 2.00 1xo3A19 GLU 52 HG2 -0.10 0.10 0.17 -0.04 2.34 2.47 1xo3A19 GLU 52 HG3 -0.07 -0.21 0.15 -0.04 2.34 2.17 1xo3A19 ARG 53 H -0.03 0.13 0.06 -0.55 8.46 8.07 1xo3A19 ARG 53 HA 0.01 0.34 0.96 -0.75 4.34 4.90 1xo3A19 ARG 53 HB2 0.01 -0.02 0.16 -0.04 1.90 2.01 1xo3A19 ARG 53 HB3 0.02 -0.11 0.05 -0.04 1.80 1.73 1xo3A19 ARG 53 HG2 -0.01 -0.02 -0.27 -0.04 1.67 1.32 1xo3A19 ARG 53 HG3 0.00 -0.00 -0.03 -0.04 1.67 1.59 1xo3A19 ARG 53 HD2 0.01 -0.07 0.02 -0.04 3.22 3.14 1xo3A19 ARG 53 HD3 -0.00 0.34 0.03 -0.04 3.22 3.54 1xo3A19 PRO 54 HA 0.19 0.06 0.32 -0.51 4.44 4.51 1xo3A19 PRO 54 HB2 0.09 0.01 -0.09 -0.04 2.28 2.25 1xo3A19 PRO 54 HB3 0.14 0.06 0.04 -0.04 2.02 2.22 1xo3A19 PRO 54 HG2 0.03 0.06 -0.01 -0.04 2.03 2.06 1xo3A19 PRO 54 HG3 0.02 0.20 -0.07 -0.04 2.03 2.14 1xo3A19 PRO 54 HD2 0.03 0.06 0.15 -0.04 3.68 3.87 1xo3A19 PRO 54 HD3 0.01 0.38 -0.03 -0.04 3.65 3.97 1xo3A19 GLU 55 H 0.06 0.08 -0.49 -0.55 8.60 7.70 1xo3A19 GLU 55 HA 0.06 0.17 0.46 -0.75 4.29 4.22 1xo3A19 GLU 55 HB2 0.03 0.00 -0.04 -0.04 2.09 2.05 1xo3A19 GLU 55 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 1xo3A19 GLU 55 HG2 0.03 -0.02 0.00 -0.04 2.34 2.31 1xo3A19 GLU 55 HG3 0.02 0.03 -0.01 -0.04 2.34 2.34 1xo3A19 LEU 56 H 0.07 0.23 -0.27 -0.55 8.37 7.86 1xo3A19 LEU 56 HA 0.05 0.10 0.59 -0.75 4.35 4.34 1xo3A19 LEU 56 HB2 0.04 0.14 0.14 -0.04 1.64 1.92 1xo3A19 LEU 56 HB3 0.04 -0.04 0.16 -0.04 1.64 1.77 1xo3A19 LEU 56 HG 0.01 -0.00 0.03 -0.04 1.64 1.64 1xo3A19 LEU 56 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1xo3A19 LEU 56 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.74 1xo3A19 PHE 57 H 0.16 0.18 -1.17 -0.55 8.34 6.95 1xo3A19 PHE 57 HA 0.02 0.10 0.77 -0.75 4.62 4.76 1xo3A19 PHE 57 HB2 0.01 0.01 -0.15 -0.04 3.15 2.98 1xo3A19 PHE 57 HB3 0.03 0.17 0.06 -0.04 3.06 3.28 1xo3A19 PHE 57 HD2 0.03 0.09 0.03 -0.04 7.28 7.39 1xo3A19 PHE 57 HE2 0.04 0.01 -0.06 -0.04 7.38 7.33 1xo3A19 PHE 57 HZ -0.17 0.00 -0.06 -0.04 7.32 7.05 1xo3A19 ILE 58 H -1.88 0.10 0.09 -0.55 8.25 6.01 1xo3A19 ILE 58 HA -0.23 -0.17 0.23 -0.75 4.18 3.25 1xo3A19 ILE 58 HB -0.65 0.11 -0.02 -0.04 1.89 1.29 1xo3A19 ILE 58 HG12 -1.59 -0.05 0.08 -0.04 1.49 -0.10 1xo3A19 ILE 58 HG13 -0.46 0.10 0.03 -0.04 1.21 0.84 1xo3A19 ILE 58 HG23 -0.08 0.08 -0.14 -0.04 0.93 0.75 1xo3A19 ILE 58 HD13 -0.13 -0.02 0.08 -0.04 0.88 0.77 1xo3A19 GLN 59 H -0.07 -0.09 -0.05 -0.55 8.47 7.72 1xo3A19 GLN 59 HA 0.01 0.19 0.49 -0.75 4.36 4.29 1xo3A19 GLN 59 HB2 0.03 0.06 0.00 -0.04 2.15 2.20 1xo3A19 GLN 59 HB3 0.01 0.08 0.04 -0.04 2.02 2.11 1xo3A19 GLN 59 HG2 0.01 -0.10 -0.31 -0.04 2.40 1.96 1xo3A19 GLN 59 HG3 0.04 -0.29 -0.19 -0.04 2.39 1.90 1xo3A19 GLN 59 HE21 0.05 0.02 0.05 -0.04 6.97 7.05 1xo3A19 GLN 59 HE22 0.04 0.01 0.03 -0.04 7.69 7.72 1xo3A19 GLY 60 H 0.03 0.18 0.05 -0.55 8.43 8.14 1xo3A19 GLY 60 HA2 0.06 0.16 0.36 -0.51 4.01 4.08 1xo3A19 GLY 60 HA3 0.05 0.05 0.35 -0.51 4.01 3.95 1xo3A19 ASP 61 H 0.05 0.70 -0.65 -0.55 8.40 7.95 1xo3A19 ASP 61 HA 0.07 0.18 0.70 -0.75 4.63 4.82 1xo3A19 ASP 61 HB2 0.06 -0.17 -0.01 -0.04 2.71 2.55 1xo3A19 ASP 61 HB3 0.07 -0.01 -0.01 -0.04 2.70 2.70 1xo3A19 SER 62 H 0.08 0.07 0.01 -0.55 8.46 8.06 1xo3A19 SER 62 HA 0.12 0.22 0.84 -0.75 4.49 4.92 1xo3A19 SER 62 HB2 0.26 0.01 -0.01 -0.04 3.95 4.17 1xo3A19 SER 62 HB3 0.17 -0.09 -0.04 -0.04 3.93 3.93 1xo3A19 VAL 63 H 0.11 0.20 0.19 -0.55 8.24 8.19 1xo3A19 VAL 63 HA -0.07 0.08 0.60 -0.75 4.13 3.98 1xo3A19 VAL 63 HB -0.19 0.36 0.09 -0.04 2.12 2.34 1xo3A19 VAL 63 HG13 -0.53 -0.05 -0.22 -0.04 0.97 0.13 1xo3A19 VAL 63 HG23 0.07 -0.06 -0.09 -0.04 0.95 0.83 1xo3A19 ARG 64 H -0.09 0.11 0.17 -0.55 8.46 8.10 1xo3A19 ARG 64 HA 0.02 0.22 0.90 -0.75 4.34 4.73 1xo3A19 ARG 64 HB2 0.01 0.07 0.11 -0.04 1.90 2.05 1xo3A19 ARG 64 HB3 -0.03 0.11 0.12 -0.04 1.80 1.96 1xo3A19 ARG 64 HG2 -0.07 -0.07 -0.08 -0.04 1.67 1.40 1xo3A19 ARG 64 HG3 -0.01 -0.32 -0.12 -0.04 1.67 1.18 1xo3A19 ARG 64 HD2 0.00 0.52 -0.25 -0.04 3.22 3.46 1xo3A19 ARG 64 HD3 0.02 0.01 -0.20 -0.04 3.22 3.01 1xo3A19 PRO 65 HA 0.13 0.07 0.28 -0.51 4.44 4.41 1xo3A19 PRO 65 HB2 0.05 0.04 -0.05 -0.04 2.28 2.28 1xo3A19 PRO 65 HB3 0.08 0.04 0.08 -0.04 2.02 2.18 1xo3A19 PRO 65 HG2 0.05 0.07 0.08 -0.04 2.03 2.18 1xo3A19 PRO 65 HG3 0.07 0.05 0.10 -0.04 2.03 2.21 1xo3A19 PRO 65 HD2 0.04 0.12 0.22 -0.04 3.68 4.01 1xo3A19 PRO 65 HD3 0.06 0.18 0.24 -0.04 3.65 4.09 1xo3A19 GLY 66 H 0.02 0.02 -0.64 -0.55 8.43 7.28 1xo3A19 GLY 66 HA2 0.03 0.09 0.37 -0.51 4.01 3.99 1xo3A19 GLY 66 HA3 0.02 0.03 0.20 -0.51 4.01 3.75 1xo3A19 ILE 67 H -0.04 0.51 -0.12 -0.55 8.25 8.05 1xo3A19 ILE 67 HA -0.05 0.08 1.11 -0.75 4.18 4.56 1xo3A19 ILE 67 HB -0.09 -0.04 0.06 -0.04 1.89 1.78 1xo3A19 ILE 67 HG12 0.04 -0.04 -0.09 -0.04 1.49 1.36 1xo3A19 ILE 67 HG13 0.00 -0.03 -0.16 -0.04 1.21 0.98 1xo3A19 ILE 67 HG23 0.02 -0.03 -0.47 -0.04 0.93 0.42 1xo3A19 ILE 67 HD13 0.11 0.01 -0.04 -0.04 0.88 0.91 1xo3A19 LEU 68 H -0.17 0.82 0.35 -0.55 8.37 8.82 1xo3A19 LEU 68 HA -1.10 0.12 0.88 -0.75 4.35 3.50 1xo3A19 LEU 68 HB2 -0.16 0.01 0.11 -0.04 1.64 1.56 1xo3A19 LEU 68 HB3 -0.18 -0.05 0.04 -0.04 1.64 1.40 1xo3A19 LEU 68 HG -0.04 0.04 -0.01 -0.04 1.64 1.59 1xo3A19 LEU 68 HD13 0.08 -0.00 -0.01 -0.04 0.93 0.96 1xo3A19 LEU 68 HD23 0.19 0.03 -0.17 -0.04 0.89 0.89 1xo3A19 VAL 69 H -2.29 0.11 0.19 -0.55 8.24 5.69 1xo3A19 VAL 69 HA -0.49 0.53 1.26 -0.75 4.13 4.67 1xo3A19 VAL 69 HB -1.14 -0.12 0.06 -0.04 2.12 0.89 1xo3A19 VAL 69 HG13 -0.37 -0.02 -0.32 -0.04 0.97 0.22 1xo3A19 VAL 69 HG23 -1.14 0.03 -0.21 -0.04 0.95 -0.41 1xo3A19 LEU 70 H -0.17 0.58 0.30 -0.55 8.37 8.53 1xo3A19 LEU 70 HA 0.09 0.43 0.95 -0.75 4.35 5.06 1xo3A19 LEU 70 HB2 -0.04 -0.01 0.14 -0.04 1.64 1.69 1xo3A19 LEU 70 HB3 0.00 -0.08 -0.18 -0.04 1.64 1.34 1xo3A19 LEU 70 HG -0.03 -0.03 -0.11 -0.04 1.64 1.43 1xo3A19 LEU 70 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 1xo3A19 LEU 70 HD23 0.07 0.02 -0.34 -0.04 0.89 0.59 1xo3A19 ILE 71 H 0.12 0.53 0.21 -0.55 8.25 8.56 1xo3A19 ILE 71 HA -0.06 0.15 0.84 -0.75 4.18 4.35 1xo3A19 ILE 71 HB 0.08 -0.00 0.04 -0.04 1.89 1.97 1xo3A19 ILE 71 HG12 0.24 -0.05 -0.01 -0.04 1.49 1.64 1xo3A19 ILE 71 HG13 0.34 -0.05 0.05 -0.04 1.21 1.51 1xo3A19 ILE 71 HG23 -0.37 0.02 -0.17 -0.04 0.93 0.36 1xo3A19 ILE 71 HD13 -0.03 0.03 -0.04 -0.04 0.88 0.80 1xo3A19 ASN 72 H -0.06 0.27 -0.22 -0.55 8.53 7.98 1xo3A19 ASN 72 HA -0.04 -0.37 0.53 -0.75 4.76 4.13 1xo3A19 ASN 72 HB2 -0.05 -0.05 -0.34 -0.04 2.88 2.40 1xo3A19 ASN 72 HB3 -0.01 0.02 0.31 -0.04 2.79 3.07 1xo3A19 ASN 72 HD21 -0.05 -0.11 -0.13 -0.04 7.03 6.70 1xo3A19 ASN 72 HD22 -0.02 0.13 -0.14 -0.04 7.74 7.68 1xo3A19 ASP 73 H 0.00 0.51 0.16 -0.55 8.40 8.52 1xo3A19 ASP 73 HA 0.00 0.06 0.17 -0.75 4.63 4.11 1xo3A19 ASP 73 HB2 -0.00 0.25 0.12 -0.04 2.71 3.03 1xo3A19 ASP 73 HB3 0.00 -0.03 -0.03 -0.04 2.70 2.60 1xo3A19 ALA 74 H 0.04 0.29 0.09 -0.55 8.40 8.27 1xo3A19 ALA 74 HA 0.05 0.25 0.93 -0.75 4.34 4.82 1xo3A19 ALA 74 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 1xo3A19 ASP 75 H 0.06 0.20 0.16 -0.55 8.40 8.28 1xo3A19 ASP 75 HA 0.39 0.14 0.52 -0.75 4.63 4.92 1xo3A19 ASP 75 HB2 -0.05 0.04 0.22 -0.04 2.71 2.88 1xo3A19 ASP 75 HB3 -0.22 -0.09 0.08 -0.04 2.70 2.43 1xo3A19 TRP 76 H 0.92 0.63 0.49 -0.55 7.97 9.46 1xo3A19 TRP 76 HA 0.07 0.03 0.42 -0.75 4.62 4.39 1xo3A19 TRP 76 HB2 0.01 -0.08 0.08 -0.04 3.23 3.19 1xo3A19 TRP 76 HB3 -0.06 0.29 0.14 -0.04 3.23 3.56 1xo3A19 TRP 76 HD1 -0.01 -0.09 -0.09 -0.04 7.22 6.99 1xo3A19 TRP 76 HE1 -0.02 0.05 -0.01 -0.04 10.20 10.18 1xo3A19 TRP 76 HE3 -0.03 0.19 0.36 -0.04 7.59 8.07 1xo3A19 TRP 76 HZ2 -0.01 0.11 0.01 -0.04 7.44 7.50 1xo3A19 TRP 76 HZ3 -0.02 0.08 0.05 -0.04 7.13 7.19 1xo3A19 TRP 76 HH2 -0.01 0.11 0.03 -0.04 7.19 7.28 1xo3A19 GLU 77 H -1.80 0.15 -0.13 -0.55 8.60 6.28 1xo3A19 GLU 77 HA -0.54 0.05 0.16 -0.75 4.29 3.19 1xo3A19 GLU 77 HB2 -0.54 0.09 0.02 -0.04 2.09 1.62 1xo3A19 GLU 77 HB3 -1.36 0.00 0.08 -0.04 1.99 0.67 1xo3A19 GLU 77 HG2 -1.99 -0.10 0.05 -0.04 2.34 0.25 1xo3A19 GLU 77 HG3 -0.66 0.06 -0.08 -0.04 2.34 1.62 1xo3A19 LEU 78 H -0.35 0.13 -0.35 -0.55 8.37 7.25 1xo3A19 LEU 78 HA -0.16 0.15 0.55 -0.75 4.35 4.14 1xo3A19 LEU 78 HB2 -0.09 0.07 0.06 -0.04 1.64 1.64 1xo3A19 LEU 78 HB3 -0.08 0.04 0.09 -0.04 1.64 1.65 1xo3A19 LEU 78 HG -0.25 -0.14 0.01 -0.04 1.64 1.22 1xo3A19 LEU 78 HD13 -0.08 0.00 0.04 -0.04 0.93 0.85 1xo3A19 LEU 78 HD23 -0.15 0.02 -0.06 -0.04 0.89 0.66 1xo3A19 LEU 79 H -0.06 0.18 -0.32 -0.55 8.37 7.62 1xo3A19 LEU 79 HA 0.03 0.18 0.60 -0.75 4.35 4.40 1xo3A19 LEU 79 HB2 0.19 0.01 0.10 -0.04 1.64 1.91 1xo3A19 LEU 79 HB3 0.44 -0.05 -0.03 -0.04 1.64 1.96 1xo3A19 LEU 79 HG 0.11 0.04 -0.02 -0.04 1.64 1.73 1xo3A19 LEU 79 HD13 0.03 0.05 -0.16 -0.04 0.93 0.81 1xo3A19 LEU 79 HD23 0.09 -0.03 -0.10 -0.04 0.89 0.81 1xo3A19 GLY 80 H -0.04 0.46 0.09 -0.55 8.43 8.39 1xo3A19 GLY 80 HA2 -0.21 0.06 0.21 -0.51 4.01 3.56 1xo3A19 GLY 80 HA3 -0.66 0.18 0.60 -0.51 4.01 3.62 1xo3A19 GLU 81 H 0.25 0.19 0.09 -0.55 8.60 8.58 1xo3A19 GLU 81 HA 0.40 -0.01 0.26 -0.75 4.29 4.19 1xo3A19 GLU 81 HB2 0.42 -0.02 0.05 -0.04 2.09 2.50 1xo3A19 GLU 81 HB3 0.37 -0.11 -0.32 -0.04 1.99 1.89 1xo3A19 GLU 81 HG2 -0.05 0.06 -0.48 -0.04 2.34 1.84 1xo3A19 GLU 81 HG3 0.06 0.18 -0.28 -0.04 2.34 2.26 1xo3A19 LEU 82 H 0.17 0.10 0.09 -0.55 8.37 8.18 1xo3A19 LEU 82 HA 0.16 0.03 0.24 -0.75 4.35 4.02 1xo3A19 LEU 82 HB2 0.10 0.21 -0.04 -0.04 1.64 1.88 1xo3A19 LEU 82 HB3 0.12 -0.13 -0.18 -0.04 1.64 1.41 1xo3A19 LEU 82 HG 0.06 0.07 -0.01 -0.04 1.64 1.72 1xo3A19 LEU 82 HD13 0.06 0.00 -0.04 -0.04 0.93 0.91 1xo3A19 LEU 82 HD23 0.05 0.02 0.04 -0.04 0.89 0.96 1xo3A19 ASP 83 H 0.04 0.27 -0.13 -0.55 8.40 8.03 1xo3A19 ASP 83 HA 0.07 0.08 0.52 -0.75 4.63 4.55 1xo3A19 ASP 83 HB2 -0.02 0.06 0.16 -0.04 2.71 2.86 1xo3A19 ASP 83 HB3 0.00 0.03 0.16 -0.04 2.70 2.85 1xo3A19 TYR 84 H 0.20 0.30 -0.20 -0.55 8.29 8.04 1xo3A19 TYR 84 HA 0.04 0.20 0.70 -0.75 4.56 4.75 1xo3A19 TYR 84 HB2 0.07 0.28 0.06 -0.04 3.06 3.43 1xo3A19 TYR 84 HB3 0.06 -0.19 -0.05 -0.04 2.98 2.77 1xo3A19 TYR 84 HD2 0.05 0.01 -0.06 -0.04 7.15 7.11 1xo3A19 TYR 84 HE2 0.04 -0.06 -0.12 -0.04 6.85 6.66 1xo3A19 GLN 85 H 0.32 0.22 0.12 -0.55 8.47 8.58 1xo3A19 GLN 85 HA 0.10 0.17 0.59 -0.75 4.36 4.47 1xo3A19 GLN 85 HB2 0.06 -0.00 0.18 -0.04 2.15 2.35 1xo3A19 GLN 85 HB3 0.06 0.01 0.07 -0.04 2.02 2.12 1xo3A19 GLN 85 HG2 0.10 0.23 -0.08 -0.04 2.40 2.61 1xo3A19 GLN 85 HG3 0.06 -0.02 0.04 -0.04 2.39 2.43 1xo3A19 GLN 85 HE21 0.28 -0.04 -0.07 -0.04 6.97 7.11 1xo3A19 GLN 85 HE22 0.15 0.12 -0.12 -0.04 7.69 7.80 1xo3A19 LEU 86 H 0.23 -0.09 -0.79 -0.55 8.37 7.17 1xo3A19 LEU 86 HA -0.01 -0.05 0.22 -0.75 4.35 3.75 1xo3A19 LEU 86 HB2 0.08 0.21 0.05 -0.04 1.64 1.94 1xo3A19 LEU 86 HB3 0.05 -0.02 -0.07 -0.04 1.64 1.56 1xo3A19 LEU 86 HG 0.15 0.02 -0.19 -0.04 1.64 1.58 1xo3A19 LEU 86 HD13 0.07 0.02 -0.06 -0.04 0.93 0.92 1xo3A19 LEU 86 HD23 0.16 -0.01 -0.85 -0.04 0.89 0.15 1xo3A19 GLN 87 H -0.05 0.19 0.08 -0.55 8.47 8.14 1xo3A19 GLN 87 HA 0.02 0.20 0.57 -0.75 4.36 4.40 1xo3A19 GLN 87 HB2 -0.00 0.09 -0.02 -0.04 2.15 2.17 1xo3A19 GLN 87 HB3 0.03 0.10 -0.05 -0.04 2.02 2.06 1xo3A19 GLN 87 HG2 -0.11 -0.06 -0.06 -0.04 2.40 2.12 1xo3A19 GLN 87 HG3 -0.07 0.06 -0.12 -0.04 2.39 2.21 1xo3A19 GLN 87 HE21 -0.47 -0.03 -0.08 -0.04 6.97 6.35 1xo3A19 GLN 87 HE22 -1.52 -0.02 -0.11 -0.04 7.69 6.00 1xo3A19 ASP 88 H 0.01 0.18 0.10 -0.55 8.40 8.14 1xo3A19 ASP 88 HA 0.00 -0.02 0.30 -0.75 4.63 4.16 1xo3A19 ASP 88 HB2 0.01 0.08 0.19 -0.04 2.71 2.94 1xo3A19 ASP 88 HB3 0.00 0.04 0.14 -0.04 2.70 2.84 1xo3A19 GLN 89 H -0.01 0.57 0.43 -0.55 8.47 8.91 1xo3A19 GLN 89 HA -0.01 0.05 0.39 -0.75 4.36 4.03 1xo3A19 GLN 89 HB2 -0.01 0.20 0.10 -0.04 2.15 2.41 1xo3A19 GLN 89 HB3 -0.01 -0.02 0.21 -0.04 2.02 2.15 1xo3A19 GLN 89 HG2 -0.00 -0.08 -0.25 -0.04 2.40 2.03 1xo3A19 GLN 89 HG3 -0.00 0.01 -0.03 -0.04 2.39 2.32 1xo3A19 GLN 89 HE21 -0.01 -0.13 0.16 -0.04 6.97 6.95 1xo3A19 GLN 89 HE22 -0.01 -0.00 0.06 -0.04 7.69 7.70 1xo3A19 ASP 90 H -0.02 0.19 -0.04 -0.55 8.40 7.97 1xo3A19 ASP 90 HA -0.04 0.05 0.54 -0.75 4.63 4.42 1xo3A19 ASP 90 HB2 -0.06 0.45 0.18 -0.04 2.71 3.24 1xo3A19 ASP 90 HB3 -0.06 -0.09 0.02 -0.04 2.70 2.53 1xo3A19 SER 91 H -0.03 0.15 0.32 -0.55 8.46 8.35 1xo3A19 SER 91 HA -0.01 0.22 1.09 -0.75 4.49 5.04 1xo3A19 SER 91 HB2 -0.01 0.03 0.10 -0.04 3.95 4.03 1xo3A19 SER 91 HB3 -0.01 0.25 0.22 -0.04 3.93 4.34 1xo3A19 ILE 92 H 0.00 0.83 0.22 -0.55 8.25 8.75 1xo3A19 ILE 92 HA -0.05 0.28 0.91 -0.75 4.18 4.56 1xo3A19 ILE 92 HB 0.09 -0.01 0.22 -0.04 1.89 2.16 1xo3A19 ILE 92 HG12 -0.01 0.12 -0.05 -0.04 1.49 1.51 1xo3A19 ILE 92 HG13 0.02 0.01 -0.05 -0.04 1.21 1.15 1xo3A19 ILE 92 HG23 -0.04 -0.02 -0.08 -0.04 0.93 0.74 1xo3A19 ILE 92 HD13 -0.09 -0.06 -0.12 -0.04 0.88 0.57 1xo3A19 LEU 93 H -0.10 0.55 0.31 -0.55 8.37 8.59 1xo3A19 LEU 93 HA 0.10 0.30 0.96 -0.75 4.35 4.97 1xo3A19 LEU 93 HB2 -0.02 0.10 -0.16 -0.04 1.64 1.51 1xo3A19 LEU 93 HB3 -0.06 -0.14 0.03 -0.04 1.64 1.42 1xo3A19 LEU 93 HG -0.01 0.02 -0.22 -0.04 1.64 1.38 1xo3A19 LEU 93 HD13 -0.07 0.00 -0.12 -0.04 0.93 0.70 1xo3A19 LEU 93 HD23 -0.05 0.09 -0.59 -0.04 0.89 0.30 1xo3A19 PHE 94 H 0.38 0.63 0.28 -0.55 8.34 9.07 1xo3A19 PHE 94 HA -0.11 0.17 0.88 -0.75 4.62 4.80 1xo3A19 PHE 94 HB2 0.16 -0.00 0.22 -0.04 3.15 3.49 1xo3A19 PHE 94 HB3 0.08 -0.04 -0.02 -0.04 3.06 3.04 1xo3A19 PHE 94 HD2 -0.00 0.02 -0.04 -0.04 7.28 7.22 1xo3A19 PHE 94 HE2 -0.01 0.08 -0.06 -0.04 7.38 7.35 1xo3A19 PHE 94 HZ 0.05 0.04 -0.08 -0.04 7.32 7.29 1xo3A19 ILE 95 H -0.13 0.99 0.29 -0.55 8.25 8.85 1xo3A19 ILE 95 HA -0.01 -0.49 1.15 -0.75 4.18 4.07 1xo3A19 ILE 95 HB -0.09 0.07 0.18 -0.04 1.89 2.00 1xo3A19 ILE 95 HG12 -0.07 0.07 -0.11 -0.04 1.49 1.34 1xo3A19 ILE 95 HG13 -0.09 -0.10 -0.25 -0.04 1.21 0.73 1xo3A19 ILE 95 HG23 -0.04 0.02 -0.22 -0.04 0.93 0.65 1xo3A19 ILE 95 HD13 -0.09 0.01 -0.23 -0.04 0.88 0.53 1xo3A19 SER 96 H 0.05 -0.03 0.25 -0.55 8.46 8.19 1xo3A19 SER 96 HA 0.02 0.05 0.81 -0.75 4.49 4.61 1xo3A19 SER 96 HB2 0.09 -0.06 0.12 -0.04 3.95 4.06 1xo3A19 SER 96 HB3 0.06 0.43 0.34 -0.04 3.93 4.71 1xo3A19 THR 97 H 0.00 0.64 0.54 -0.55 8.28 8.92 1xo3A19 THR 97 HA 0.03 0.17 0.85 -0.75 4.39 4.68 1xo3A19 THR 97 HB 0.00 -0.04 0.09 -0.04 4.32 4.33 1xo3A19 THR 97 HG23 0.03 0.07 -0.01 -0.04 1.22 1.26 1xo3A19 LEU 98 H 0.04 -0.04 -0.19 -0.55 8.37 7.63 1xo3A19 LEU 98 HA 0.06 0.05 0.45 -0.75 4.35 4.16 1xo3A19 LEU 98 HB2 0.04 -0.00 0.04 -0.04 1.64 1.67 1xo3A19 LEU 98 HB3 0.04 -0.00 -0.06 -0.04 1.64 1.57 1xo3A19 LEU 98 HG 0.03 0.03 0.04 -0.04 1.64 1.71 1xo3A19 LEU 98 HD13 0.04 0.00 -0.03 -0.04 0.93 0.89 1xo3A19 LEU 98 HD23 0.04 0.01 0.00 -0.04 0.89 0.89 1xo3A19 HIS 99 H 0.11 0.18 0.07 -0.55 8.41 8.23 1xo3A19 HIS 99 HA 0.01 0.16 0.85 -0.75 4.63 4.90 1xo3A19 HIS 99 HB2 0.01 0.11 -0.02 -0.04 3.26 3.32 1xo3A19 HIS 99 HB3 0.01 -0.00 0.20 -0.04 3.20 3.37 1xo3A19 HIS 99 HD2 0.01 0.07 0.02 -0.04 6.97 7.02 1xo3A19 HIS 99 HE1 0.01 0.00 -0.04 -0.04 7.75 7.68 1xo3A19 GLY 100 H -0.10 0.22 -0.04 -0.55 8.43 7.96 1xo3A19 GLY 100 HA2 -0.03 0.13 0.42 -0.51 4.01 4.02 1xo3A19 GLY 100 HA3 -0.05 0.05 0.25 -0.51 4.01 3.74 1xo3A19 GLY 101 H -0.31 0.04 -0.15 -0.55 8.43 7.46 1xo3A19 GLY 101 HA2 -0.11 0.21 0.37 -0.51 4.01 3.97 1xo3A19 GLY 101 HA3 -0.11 0.07 0.13 -0.51 4.01 3.58