============================================================================= 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 2 1.000 29.490 37.157 0.013 -99.200 -91.000 PHE 17 1.000 31.600 31.632 -6.232 -99.200 -91.000 HIS 22 0.900 41.164 39.353 7.450 -99.200 -91.000 HIS 23 0.900 38.899 39.885 0.277 -99.200 -91.000 PHE 37 1.000 18.649 45.548 14.304 -99.200 -91.000 TRP 46 1.040 25.910 29.479 7.211 -99.200 -91.000 TRP6 46 1.020 27.225 31.415 6.956 -99.200 -91.000 PHE 48 1.000 30.374 26.467 4.573 -99.200 -91.000 PHE 53 1.000 42.030 27.578 3.545 -99.200 -91.000 PHE 89 1.000 32.008 24.904 9.134 -99.200 -91.000 PHE 91 1.000 40.749 21.056 16.459 -99.200 -91.000 TRP 97 1.040 24.043 23.877 14.420 -99.200 -91.000 TRP6 97 1.020 25.369 23.667 16.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h4yB1 ALA 2 HA -0.14 -0.13 0.26 -0.75 4.34 3.58 1h4yB1 ALA 2 HB3 -1.04 -0.02 0.05 -0.04 1.41 0.37 1h4yB1 PHE 3 H -0.25 0.20 0.20 -0.55 8.34 7.94 1h4yB1 PHE 3 HA 0.13 0.32 0.68 -0.75 4.62 5.00 1h4yB1 PHE 3 HB2 0.03 0.01 0.03 -0.04 3.15 3.18 1h4yB1 PHE 3 HB3 -0.00 0.02 -0.23 -0.04 3.06 2.81 1h4yB1 PHE 3 HD2 -0.02 -0.01 -0.21 -0.04 7.28 7.00 1h4yB1 PHE 3 HE2 0.00 -0.02 -0.08 -0.04 7.38 7.24 1h4yB1 PHE 3 HZ 0.01 0.01 -0.12 -0.04 7.32 7.18 1h4yB1 GLN 4 H 0.24 0.57 0.35 -0.55 8.47 9.09 1h4yB1 GLN 4 HA -0.13 0.12 0.60 -0.75 4.36 4.19 1h4yB1 GLN 4 HB2 -0.01 0.03 0.11 -0.04 2.15 2.24 1h4yB1 GLN 4 HB3 0.04 0.07 -0.03 -0.04 2.02 2.05 1h4yB1 GLN 4 HG2 0.11 0.04 0.04 -0.04 2.40 2.55 1h4yB1 GLN 4 HG3 0.02 -0.02 -0.21 -0.04 2.39 2.14 1h4yB1 GLN 4 HE21 -0.14 -0.01 -0.07 -0.04 6.97 6.71 1h4yB1 GLN 4 HE22 0.01 0.04 -0.08 -0.04 7.69 7.62 1h4yB1 LEU 5 H 0.02 0.21 0.20 -0.55 8.37 8.25 1h4yB1 LEU 5 HA 0.01 0.32 1.13 -0.75 4.35 5.06 1h4yB1 LEU 5 HB2 0.03 -0.01 0.05 -0.04 1.64 1.66 1h4yB1 LEU 5 HB3 -0.01 0.04 0.03 -0.04 1.64 1.66 1h4yB1 LEU 5 HG 0.24 -0.09 -0.13 -0.04 1.64 1.61 1h4yB1 LEU 5 HD13 0.10 0.01 -0.07 -0.04 0.93 0.93 1h4yB1 LEU 5 HD23 0.05 0.02 -0.15 -0.04 0.89 0.77 1h4yB1 GLU 6 H -0.04 0.71 0.36 -0.55 8.60 9.09 1h4yB1 GLU 6 HA -0.02 0.18 0.75 -0.75 4.29 4.45 1h4yB1 GLU 6 HB2 -0.02 0.04 -0.05 -0.04 2.09 2.02 1h4yB1 GLU 6 HB3 -0.03 -0.08 0.12 -0.04 1.99 1.97 1h4yB1 GLU 6 HG2 -0.02 0.00 -0.48 -0.04 2.34 1.80 1h4yB1 GLU 6 HG3 -0.02 0.05 -0.03 -0.04 2.34 2.30 1h4yB1 MET 7 H -0.02 0.20 0.05 -0.55 8.47 8.15 1h4yB1 MET 7 HA -0.03 0.15 0.85 -0.75 4.52 4.73 1h4yB1 MET 7 HB2 -0.02 -0.03 0.15 -0.04 2.15 2.21 1h4yB1 MET 7 HB3 -0.02 0.14 -0.07 -0.04 2.03 2.05 1h4yB1 MET 7 HG2 -0.02 -0.09 -0.04 -0.04 2.63 2.44 1h4yB1 MET 7 HG3 -0.01 0.02 -0.02 -0.04 2.56 2.50 1h4yB1 MET 7 HE3 -0.02 0.03 -0.09 -0.04 2.10 1.98 1h4yB1 VAL 8 H -0.03 0.42 0.33 -0.55 8.24 8.41 1h4yB1 VAL 8 HA -0.02 0.03 0.49 -0.75 4.13 3.87 1h4yB1 VAL 8 HB -0.02 0.06 0.12 -0.04 2.12 2.24 1h4yB1 VAL 8 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1h4yB1 VAL 8 HG23 -0.02 -0.01 -0.04 -0.04 0.95 0.85 1h4yB1 THR 9 H -0.02 0.29 0.16 -0.55 8.28 8.17 1h4yB1 THR 9 HA -0.01 0.21 0.52 -0.75 4.39 4.36 1h4yB1 THR 9 HB -0.01 0.01 0.17 -0.04 4.32 4.45 1h4yB1 THR 9 HG23 -0.01 0.04 -0.18 -0.04 1.22 1.03 1h4yB1 ARG 10 H -0.01 0.21 0.11 -0.55 8.46 8.22 1h4yB1 ARG 10 HA -0.01 0.09 0.37 -0.75 4.34 4.04 1h4yB1 ARG 10 HB2 -0.01 0.02 0.11 -0.04 1.90 1.97 1h4yB1 ARG 10 HB3 -0.01 0.00 0.10 -0.04 1.80 1.85 1h4yB1 ARG 10 HG2 -0.01 -0.12 0.04 -0.04 1.67 1.54 1h4yB1 ARG 10 HG3 -0.01 0.09 -0.21 -0.04 1.67 1.50 1h4yB1 ARG 10 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.17 1h4yB1 ARG 10 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.19 1h4yB1 GLU 11 H -0.01 -0.06 -0.43 -0.55 8.60 7.56 1h4yB1 GLU 11 HA -0.01 0.41 0.76 -0.75 4.29 4.70 1h4yB1 GLU 11 HB2 -0.01 -0.05 -0.03 -0.04 2.09 1.96 1h4yB1 GLU 11 HB3 -0.01 -0.00 0.12 -0.04 1.99 2.06 1h4yB1 GLU 11 HG2 -0.01 0.23 -0.07 -0.04 2.34 2.44 1h4yB1 GLU 11 HG3 -0.01 -0.14 -0.06 -0.04 2.34 2.10 1h4yB1 THR 12 H -0.02 0.15 -0.15 -0.55 8.28 7.72 1h4yB1 THR 12 HA -0.03 0.33 1.13 -0.75 4.39 5.07 1h4yB1 THR 12 HB -0.02 -0.15 0.11 -0.04 4.32 4.22 1h4yB1 THR 12 HG23 -0.02 0.00 -0.18 -0.04 1.22 0.98 1h4yB1 VAL 13 H -0.07 0.68 0.36 -0.55 8.24 8.65 1h4yB1 VAL 13 HA -0.06 0.22 1.23 -0.75 4.13 4.76 1h4yB1 VAL 13 HB -0.08 0.02 -0.07 -0.04 2.12 1.95 1h4yB1 VAL 13 HG13 -0.18 0.02 0.00 -0.04 0.97 0.77 1h4yB1 VAL 13 HG23 -0.10 0.00 -0.18 -0.04 0.95 0.64 1h4yB1 VAL 14 H -0.07 0.69 0.41 -0.55 8.24 8.73 1h4yB1 VAL 14 HA -0.12 0.29 1.05 -0.75 4.13 4.60 1h4yB1 VAL 14 HB -0.04 -0.01 0.22 -0.04 2.12 2.25 1h4yB1 VAL 14 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 1h4yB1 VAL 14 HG23 -0.03 -0.01 -0.03 -0.04 0.95 0.84 1h4yB1 ILE 15 H -0.23 0.69 0.34 -0.55 8.25 8.49 1h4yB1 ILE 15 HA -0.07 0.25 1.00 -0.75 4.18 4.60 1h4yB1 ILE 15 HB -0.52 -0.06 0.17 -0.04 1.89 1.44 1h4yB1 ILE 15 HG12 -0.30 0.03 -0.12 -0.04 1.49 1.06 1h4yB1 ILE 15 HG13 -0.56 -0.01 -0.24 -0.04 1.21 0.35 1h4yB1 ILE 15 HG23 -0.10 -0.00 -0.15 -0.04 0.93 0.64 1h4yB1 ILE 15 HD13 -1.22 0.00 -0.10 -0.04 0.88 -0.48 1h4yB1 ARG 16 H 0.05 0.67 0.28 -0.55 8.46 8.91 1h4yB1 ARG 16 HA 0.02 0.16 1.06 -0.75 4.34 4.83 1h4yB1 ARG 16 HB2 0.07 -0.03 0.09 -0.04 1.90 1.99 1h4yB1 ARG 16 HB3 0.06 0.03 -0.07 -0.04 1.80 1.79 1h4yB1 ARG 16 HG2 0.01 -0.03 -0.05 -0.04 1.67 1.56 1h4yB1 ARG 16 HG3 0.00 0.02 -0.11 -0.04 1.67 1.54 1h4yB1 ARG 16 HD2 -0.04 0.02 -0.07 -0.04 3.22 3.09 1h4yB1 ARG 16 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.11 1h4yB1 LEU 17 H 0.05 0.58 0.28 -0.55 8.37 8.74 1h4yB1 LEU 17 HA 0.20 0.30 0.84 -0.75 4.35 4.93 1h4yB1 LEU 17 HB2 -0.04 -0.05 0.03 -0.04 1.64 1.54 1h4yB1 LEU 17 HB3 0.09 0.04 -0.08 -0.04 1.64 1.65 1h4yB1 LEU 17 HG 0.08 -0.02 -0.49 -0.04 1.64 1.17 1h4yB1 LEU 17 HD13 -0.49 0.02 -0.20 -0.04 0.93 0.22 1h4yB1 LEU 17 HD23 0.12 0.00 -0.13 -0.04 0.89 0.84 1h4yB1 PHE 18 H -0.02 0.79 0.18 -0.55 8.34 8.74 1h4yB1 PHE 18 HA 0.08 0.17 0.26 -0.75 4.62 4.38 1h4yB1 PHE 18 HB2 0.05 -0.03 0.08 -0.04 3.15 3.21 1h4yB1 PHE 18 HB3 0.04 -0.00 -0.24 -0.04 3.06 2.82 1h4yB1 PHE 18 HD2 0.03 -0.02 -0.28 -0.04 7.28 6.97 1h4yB1 PHE 18 HE2 -0.01 -0.01 -0.21 -0.04 7.38 7.10 1h4yB1 PHE 18 HZ -0.03 0.01 -0.09 -0.04 7.32 7.16 1h4yB1 GLY 19 H 0.20 0.33 0.25 -0.55 8.43 8.66 1h4yB1 GLY 19 HA2 0.09 -0.01 0.43 -0.51 4.01 4.00 1h4yB1 GLY 19 HA3 -0.02 0.09 0.60 -0.51 4.01 4.16 1h4yB1 GLU 20 H -0.01 0.25 0.32 -0.55 8.60 8.62 1h4yB1 GLU 20 HA 0.13 0.19 0.99 -0.75 4.29 4.84 1h4yB1 GLU 20 HB2 0.06 -0.02 0.07 -0.04 2.09 2.16 1h4yB1 GLU 20 HB3 0.18 -0.04 -0.01 -0.04 1.99 2.08 1h4yB1 GLU 20 HG2 0.15 0.04 -0.07 -0.04 2.34 2.42 1h4yB1 GLU 20 HG3 0.06 -0.04 -0.23 -0.04 2.34 2.09 1h4yB1 LEU 21 H 0.10 0.47 0.25 -0.55 8.37 8.64 1h4yB1 LEU 21 HA 0.00 0.32 0.94 -0.75 4.35 4.85 1h4yB1 LEU 21 HB2 0.06 0.10 0.06 -0.04 1.64 1.81 1h4yB1 LEU 21 HB3 -0.01 -0.24 0.29 -0.04 1.64 1.64 1h4yB1 LEU 21 HG -0.03 -0.05 -0.24 -0.04 1.64 1.29 1h4yB1 LEU 21 HD13 0.01 0.03 -0.08 -0.04 0.93 0.86 1h4yB1 LEU 21 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.81 1h4yB1 ASP 22 H -0.10 0.29 0.13 -0.55 8.40 8.18 1h4yB1 ASP 22 HA 0.03 0.10 0.43 -0.75 4.63 4.44 1h4yB1 ASP 22 HB2 -0.52 0.01 0.11 -0.04 2.71 2.27 1h4yB1 ASP 22 HB3 -0.12 -0.09 0.10 -0.04 2.70 2.55 1h4yB1 HIS 23 H 0.13 0.21 0.19 -0.55 8.41 8.40 1h4yB1 HIS 23 HA -0.02 0.07 0.44 -0.75 4.63 4.36 1h4yB1 HIS 23 HB2 0.02 0.03 0.18 -0.04 3.26 3.46 1h4yB1 HIS 23 HB3 0.05 -0.01 0.16 -0.04 3.20 3.36 1h4yB1 HIS 23 HD2 0.01 -0.04 0.04 -0.04 6.97 6.93 1h4yB1 HIS 23 HE1 0.03 0.06 -0.04 -0.04 7.75 7.75 1h4yB1 HIS 24 H 0.03 0.11 -0.13 -0.55 8.41 7.87 1h4yB1 HIS 24 HA -0.08 0.11 0.35 -0.75 4.63 4.26 1h4yB1 HIS 24 HB2 0.03 0.07 0.08 -0.04 3.26 3.41 1h4yB1 HIS 24 HB3 0.08 0.02 0.09 -0.04 3.20 3.34 1h4yB1 HIS 24 HD2 0.05 0.03 -0.23 -0.04 6.97 6.78 1h4yB1 HIS 24 HE1 0.03 0.04 0.02 -0.04 7.75 7.81 1h4yB1 ALA 25 H -0.44 0.15 -0.42 -0.55 8.40 7.15 1h4yB1 ALA 25 HA 0.05 0.11 0.44 -0.75 4.34 4.19 1h4yB1 ALA 25 HB3 -0.08 0.04 0.05 -0.04 1.41 1.38 1h4yB1 VAL 26 H -0.14 0.40 -0.17 -0.55 8.24 7.79 1h4yB1 VAL 26 HA -0.09 0.06 0.47 -0.75 4.13 3.81 1h4yB1 VAL 26 HB -0.14 0.13 0.12 -0.04 2.12 2.18 1h4yB1 VAL 26 HG13 -0.07 -0.00 -0.18 -0.04 0.97 0.67 1h4yB1 VAL 26 HG23 -0.06 0.01 -0.17 -0.04 0.95 0.69 1h4yB1 GLU 27 H -0.13 0.31 -0.19 -0.55 8.60 8.04 1h4yB1 GLU 27 HA -0.06 0.05 0.36 -0.75 4.29 3.89 1h4yB1 GLU 27 HB2 -0.10 -0.01 0.07 -0.04 2.09 2.01 1h4yB1 GLU 27 HB3 -0.06 0.09 0.08 -0.04 1.99 2.06 1h4yB1 GLU 27 HG2 -0.02 0.01 -0.03 -0.04 2.34 2.26 1h4yB1 GLU 27 HG3 -0.01 0.02 -0.30 -0.04 2.34 2.01 1h4yB1 GLN 28 H -0.02 0.24 -0.39 -0.55 8.47 7.75 1h4yB1 GLN 28 HA 0.03 0.05 0.45 -0.75 4.36 4.13 1h4yB1 GLN 28 HB2 0.11 0.08 0.15 -0.04 2.15 2.45 1h4yB1 GLN 28 HB3 0.09 0.10 0.19 -0.04 2.02 2.35 1h4yB1 GLN 28 HG2 0.23 -0.01 -0.11 -0.04 2.40 2.47 1h4yB1 GLN 28 HG3 0.13 -0.01 0.05 -0.04 2.39 2.52 1h4yB1 GLN 28 HE21 0.12 0.00 -0.00 -0.04 6.97 7.05 1h4yB1 GLN 28 HE22 0.20 0.00 -0.01 -0.04 7.69 7.83 1h4yB1 ILE 29 H -0.18 0.59 -0.12 -0.55 8.25 7.99 1h4yB1 ILE 29 HA -0.34 0.01 0.33 -0.75 4.18 3.42 1h4yB1 ILE 29 HB -0.16 0.09 0.10 -0.04 1.89 1.87 1h4yB1 ILE 29 HG12 -1.78 -0.04 -0.06 -0.04 1.49 -0.43 1h4yB1 ILE 29 HG13 -0.86 0.14 0.03 -0.04 1.21 0.49 1h4yB1 ILE 29 HG23 -0.07 -0.01 -0.16 -0.04 0.93 0.65 1h4yB1 ILE 29 HD13 -0.26 -0.02 -0.13 -0.04 0.88 0.43 1h4yB1 ARG 30 H -0.06 0.56 -0.15 -0.55 8.46 8.25 1h4yB1 ARG 30 HA 0.01 0.01 0.37 -0.75 4.34 3.98 1h4yB1 ARG 30 HB2 -0.02 0.01 0.08 -0.04 1.90 1.93 1h4yB1 ARG 30 HB3 -0.03 0.09 0.14 -0.04 1.80 1.96 1h4yB1 ARG 30 HG2 -0.01 -0.01 -0.15 -0.04 1.67 1.46 1h4yB1 ARG 30 HG3 -0.00 -0.01 -0.01 -0.04 1.67 1.61 1h4yB1 ARG 30 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1h4yB1 ARG 30 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.09 1h4yB1 ALA 31 H -0.02 0.53 -0.23 -0.55 8.40 8.13 1h4yB1 ALA 31 HA -0.01 0.02 0.31 -0.75 4.34 3.91 1h4yB1 ALA 31 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1h4yB1 LYS 32 H -0.01 0.52 -0.11 -0.55 8.42 8.27 1h4yB1 LYS 32 HA 0.02 0.03 0.28 -0.75 4.32 3.89 1h4yB1 LYS 32 HB2 0.06 0.08 0.12 -0.04 1.87 2.08 1h4yB1 LYS 32 HB3 0.00 0.01 0.10 -0.04 1.79 1.86 1h4yB1 LYS 32 HG2 0.09 -0.04 -0.06 -0.04 1.46 1.41 1h4yB1 LYS 32 HG3 0.03 -0.03 -0.08 -0.04 1.46 1.35 1h4yB1 LYS 32 HD2 0.05 0.00 0.01 -0.04 1.69 1.71 1h4yB1 LYS 32 HD3 0.09 -0.02 -0.01 -0.04 1.68 1.70 1h4yB1 LYS 32 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1h4yB1 LYS 32 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.98 1h4yB1 ILE 33 H -0.04 0.63 -0.06 -0.55 8.25 8.23 1h4yB1 ILE 33 HA -0.04 0.01 0.46 -0.75 4.18 3.85 1h4yB1 ILE 33 HB -0.03 0.09 0.04 -0.04 1.89 1.95 1h4yB1 ILE 33 HG12 -0.12 0.11 0.06 -0.04 1.49 1.50 1h4yB1 ILE 33 HG13 -0.26 -0.04 -0.06 -0.04 1.21 0.81 1h4yB1 ILE 33 HG23 -0.10 -0.01 -0.11 -0.04 0.93 0.67 1h4yB1 ILE 33 HD13 -0.13 -0.01 -0.12 -0.04 0.88 0.57 1h4yB1 SER 34 H 0.00 0.62 -0.10 -0.55 8.46 8.44 1h4yB1 SER 34 HA 0.03 0.02 0.46 -0.75 4.49 4.24 1h4yB1 SER 34 HB2 -0.00 0.03 0.12 -0.04 3.95 4.05 1h4yB1 SER 34 HB3 -0.01 0.05 0.11 -0.04 3.93 4.03 1h4yB1 THR 35 H 0.02 0.56 -0.21 -0.55 8.28 8.10 1h4yB1 THR 35 HA 0.10 0.01 0.52 -0.75 4.39 4.27 1h4yB1 THR 35 HB 0.03 0.15 0.14 -0.04 4.32 4.59 1h4yB1 THR 35 HG23 0.06 -0.02 -0.06 -0.04 1.22 1.15 1h4yB1 ALA 36 H 0.02 0.46 -0.14 -0.55 8.40 8.20 1h4yB1 ALA 36 HA 0.02 0.01 0.44 -0.75 4.34 4.06 1h4yB1 ALA 36 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 1h4yB1 ILE 37 H 0.04 0.49 -0.25 -0.55 8.25 7.97 1h4yB1 ILE 37 HA 0.02 0.01 0.44 -0.75 4.18 3.90 1h4yB1 ILE 37 HB 0.06 0.09 0.11 -0.04 1.89 2.11 1h4yB1 ILE 37 HG12 0.01 0.02 -0.13 -0.04 1.49 1.34 1h4yB1 ILE 37 HG13 0.00 -0.00 -0.03 -0.04 1.21 1.13 1h4yB1 ILE 37 HG23 0.05 0.03 -0.20 -0.04 0.93 0.76 1h4yB1 ILE 37 HD13 0.03 -0.04 -0.12 -0.04 0.88 0.70 1h4yB1 PHE 38 H 0.18 0.38 -0.11 -0.55 8.34 8.24 1h4yB1 PHE 38 HA -0.00 0.09 0.43 -0.75 4.62 4.39 1h4yB1 PHE 38 HB2 -0.00 0.03 0.12 -0.04 3.15 3.25 1h4yB1 PHE 38 HB3 -0.00 -0.04 0.17 -0.04 3.06 3.14 1h4yB1 PHE 38 HD2 0.00 0.01 -0.05 -0.04 7.28 7.20 1h4yB1 PHE 38 HE2 0.00 -0.03 -0.02 -0.04 7.38 7.29 1h4yB1 PHE 38 HZ 0.00 -0.04 -0.01 -0.04 7.32 7.23 1h4yB1 GLN 39 H 0.13 0.63 0.06 -0.55 8.47 8.74 1h4yB1 GLN 39 HA -0.11 0.07 0.56 -0.75 4.36 4.13 1h4yB1 GLN 39 HB2 0.04 0.04 -0.02 -0.04 2.15 2.17 1h4yB1 GLN 39 HB3 0.02 -0.08 0.06 -0.04 2.02 1.97 1h4yB1 GLN 39 HG2 0.13 -0.03 0.02 -0.04 2.40 2.48 1h4yB1 GLN 39 HG3 0.19 0.04 0.09 -0.04 2.39 2.66 1h4yB1 GLN 39 HE21 0.04 -0.07 -0.04 -0.04 6.97 6.86 1h4yB1 GLN 39 HE22 0.04 0.05 -0.07 -0.04 7.69 7.67 1h4yB1 GLY 40 H 0.00 0.16 -0.49 -0.55 8.43 7.56 1h4yB1 GLY 40 HA2 -0.02 0.11 0.88 -0.51 4.01 4.47 1h4yB1 GLY 40 HA3 -0.01 -0.05 0.45 -0.51 4.01 3.89 1h4yB1 ALA 41 H -0.02 0.08 0.21 -0.55 8.40 8.13 1h4yB1 ALA 41 HA -0.02 0.25 0.76 -0.75 4.34 4.57 1h4yB1 ALA 41 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.33 1h4yB1 VAL 42 H -0.01 0.09 0.05 -0.55 8.24 7.82 1h4yB1 VAL 42 HA -0.02 -0.02 0.42 -0.75 4.13 3.76 1h4yB1 VAL 42 HB -0.01 0.02 -0.06 -0.04 2.12 2.03 1h4yB1 VAL 42 HG13 -0.04 -0.01 -0.26 -0.04 0.97 0.61 1h4yB1 VAL 42 HG23 -0.03 -0.03 -0.12 -0.04 0.95 0.74 1h4yB1 THR 43 H -0.01 0.55 0.50 -0.55 8.28 8.77 1h4yB1 THR 43 HA 0.01 0.20 0.91 -0.75 4.39 4.76 1h4yB1 THR 43 HB 0.02 0.03 0.16 -0.04 4.32 4.48 1h4yB1 THR 43 HG23 0.00 0.06 -0.11 -0.04 1.22 1.13 1h4yB1 THR 44 H -0.01 0.33 0.37 -0.55 8.28 8.42 1h4yB1 THR 44 HA 0.03 0.37 1.10 -0.75 4.39 5.13 1h4yB1 THR 44 HB -0.00 -0.13 0.13 -0.04 4.32 4.28 1h4yB1 THR 44 HG23 0.03 -0.02 -0.22 -0.04 1.22 0.96 1h4yB1 ILE 45 H 0.02 0.56 0.32 -0.55 8.25 8.60 1h4yB1 ILE 45 HA -0.18 0.25 1.01 -0.75 4.18 4.50 1h4yB1 ILE 45 HB -0.05 -0.03 0.16 -0.04 1.89 1.92 1h4yB1 ILE 45 HG12 -0.21 0.01 -0.09 -0.04 1.49 1.16 1h4yB1 ILE 45 HG13 -0.06 0.02 -0.28 -0.04 1.21 0.85 1h4yB1 ILE 45 HG23 -1.10 -0.03 -0.21 -0.04 0.93 -0.45 1h4yB1 ILE 45 HD13 -0.06 -0.00 -0.12 -0.04 0.88 0.65 1h4yB1 ILE 46 H -0.14 0.71 0.30 -0.55 8.25 8.56 1h4yB1 ILE 46 HA 0.08 0.18 0.96 -0.75 4.18 4.65 1h4yB1 ILE 46 HB -0.04 -0.04 0.22 -0.04 1.89 1.99 1h4yB1 ILE 46 HG12 0.04 0.06 -0.10 -0.04 1.49 1.44 1h4yB1 ILE 46 HG13 -0.00 0.00 -0.26 -0.04 1.21 0.91 1h4yB1 ILE 46 HG23 0.05 -0.02 -0.15 -0.04 0.93 0.76 1h4yB1 ILE 46 HD13 0.01 -0.00 -0.19 -0.04 0.88 0.66 1h4yB1 TRP 47 H 0.37 0.78 0.28 -0.55 7.97 8.85 1h4yB1 TRP 47 HA -0.13 0.13 0.85 -0.75 4.62 4.72 1h4yB1 TRP 47 HB2 0.18 0.00 0.33 -0.04 3.23 3.70 1h4yB1 TRP 47 HB3 -0.33 -0.02 0.05 -0.04 3.23 2.89 1h4yB1 TRP 47 HD1 0.01 0.16 -0.03 -0.04 7.22 7.31 1h4yB1 TRP 47 HE1 -0.04 0.05 -0.05 -0.04 10.20 10.11 1h4yB1 TRP 47 HE3 -0.20 0.01 -0.07 -0.04 7.59 7.28 1h4yB1 TRP 47 HZ2 -0.04 0.05 -0.07 -0.04 7.44 7.34 1h4yB1 TRP 47 HZ3 -0.10 -0.03 -0.12 -0.04 7.13 6.84 1h4yB1 TRP 47 HH2 -0.07 0.01 -0.18 -0.04 7.19 6.91 1h4yB1 ASN 48 H -0.02 0.76 0.32 -0.55 8.53 9.04 1h4yB1 ASN 48 HA 0.12 0.14 0.93 -0.75 4.76 5.20 1h4yB1 ASN 48 HB2 0.03 0.01 0.04 -0.04 2.88 2.92 1h4yB1 ASN 48 HB3 0.02 -0.02 0.26 -0.04 2.79 3.00 1h4yB1 ASN 48 HD21 0.04 -0.01 0.01 -0.04 7.03 7.03 1h4yB1 ASN 48 HD22 0.03 0.01 0.01 -0.04 7.74 7.74 1h4yB1 PHE 49 H 0.32 0.75 0.18 -0.55 8.34 9.03 1h4yB1 PHE 49 HA 0.16 0.06 0.56 -0.75 4.62 4.65 1h4yB1 PHE 49 HB2 0.15 0.22 -0.17 -0.04 3.15 3.31 1h4yB1 PHE 49 HB3 0.14 -0.12 0.08 -0.04 3.06 3.11 1h4yB1 PHE 49 HD2 0.14 0.06 -0.08 -0.04 7.28 7.36 1h4yB1 PHE 49 HE2 -0.00 -0.01 -0.07 -0.04 7.38 7.26 1h4yB1 PHE 49 HZ -0.05 0.00 -0.09 -0.04 7.32 7.14 1h4yB1 GLU 50 H 0.15 0.01 -0.30 -0.55 8.60 7.91 1h4yB1 GLU 50 HA 0.14 0.35 0.34 -0.75 4.29 4.36 1h4yB1 GLU 50 HB2 0.09 -0.04 0.09 -0.04 2.09 2.20 1h4yB1 GLU 50 HB3 0.08 -0.06 0.06 -0.04 1.99 2.03 1h4yB1 GLU 50 HG2 0.07 0.00 -0.20 -0.04 2.34 2.17 1h4yB1 GLU 50 HG3 0.07 0.05 0.06 -0.04 2.34 2.49 1h4yB1 ARG 51 H 0.13 0.14 -0.19 -0.55 8.46 7.99 1h4yB1 ARG 51 HA 0.11 0.17 0.75 -0.75 4.34 4.61 1h4yB1 ARG 51 HB2 0.17 0.18 0.11 -0.04 1.90 2.32 1h4yB1 ARG 51 HB3 0.14 -0.08 0.22 -0.04 1.80 2.03 1h4yB1 ARG 51 HG2 0.06 -0.07 -0.04 -0.04 1.67 1.58 1h4yB1 ARG 51 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.63 1h4yB1 ARG 51 HD2 0.05 -0.00 -0.00 -0.04 3.22 3.22 1h4yB1 ARG 51 HD3 0.07 0.10 -0.23 -0.04 3.22 3.11 1h4yB1 LEU 52 H 0.19 0.50 -0.32 -0.55 8.37 8.20 1h4yB1 LEU 52 HA 0.16 0.11 0.71 -0.75 4.35 4.57 1h4yB1 LEU 52 HB2 0.23 0.03 -0.19 -0.04 1.64 1.67 1h4yB1 LEU 52 HB3 0.31 -0.00 0.05 -0.04 1.64 1.96 1h4yB1 LEU 52 HG 0.13 -0.10 -0.32 -0.04 1.64 1.31 1h4yB1 LEU 52 HD13 0.11 -0.01 -0.46 -0.04 0.93 0.53 1h4yB1 LEU 52 HD23 0.26 -0.03 -0.19 -0.04 0.89 0.88 1h4yB1 SER 53 H 0.13 0.44 0.27 -0.55 8.46 8.76 1h4yB1 SER 53 HA 0.10 0.10 0.71 -0.75 4.49 4.65 1h4yB1 SER 53 HB2 0.09 -0.05 0.10 -0.04 3.95 4.05 1h4yB1 SER 53 HB3 0.09 0.03 0.09 -0.04 3.93 4.10 1h4yB1 PHE 54 H 0.18 0.32 0.15 -0.55 8.34 8.43 1h4yB1 PHE 54 HA -0.01 0.14 0.72 -0.75 4.62 4.71 1h4yB1 PHE 54 HB2 -0.00 0.09 -0.19 -0.04 3.15 3.01 1h4yB1 PHE 54 HB3 0.00 -0.06 -0.01 -0.04 3.06 2.95 1h4yB1 PHE 54 HD2 -0.02 -0.02 -0.16 -0.04 7.28 7.04 1h4yB1 PHE 54 HE2 -0.03 -0.03 -0.11 -0.04 7.38 7.17 1h4yB1 PHE 54 HZ -0.04 -0.03 -0.07 -0.04 7.32 7.13 1h4yB1 MET 55 H -0.91 0.23 0.04 -0.55 8.47 7.29 1h4yB1 MET 55 HA -0.23 0.11 1.05 -0.75 4.52 4.69 1h4yB1 MET 55 HB2 -0.21 0.01 -0.14 -0.04 2.15 1.77 1h4yB1 MET 55 HB3 -0.48 0.00 0.08 -0.04 2.03 1.59 1h4yB1 MET 55 HG2 -0.29 0.25 -0.17 -0.04 2.63 2.38 1h4yB1 MET 55 HG3 -0.10 -0.01 0.02 -0.04 2.56 2.43 1h4yB1 MET 55 HE3 -0.97 0.01 -0.09 -0.04 2.10 1.01 1h4yB1 ASP 56 H -0.11 0.39 0.18 -0.55 8.40 8.31 1h4yB1 ASP 56 HA -0.05 0.08 0.54 -0.75 4.63 4.45 1h4yB1 ASP 56 HB2 0.11 0.02 0.16 -0.04 2.71 2.96 1h4yB1 ASP 56 HB3 -0.00 0.18 0.11 -0.04 2.70 2.95 1h4yB1 SER 57 H -0.03 0.18 0.19 -0.55 8.46 8.25 1h4yB1 SER 57 HA -0.15 0.15 0.37 -0.75 4.49 4.11 1h4yB1 SER 57 HB2 -0.04 0.06 0.16 -0.04 3.95 4.10 1h4yB1 SER 57 HB3 -0.02 -0.04 0.10 -0.04 3.93 3.93 1h4yB1 SER 58 H -0.03 0.05 -0.31 -0.55 8.46 7.63 1h4yB1 SER 58 HA -0.04 0.10 0.41 -0.75 4.49 4.21 1h4yB1 SER 58 HB2 -0.02 0.06 0.08 -0.04 3.95 4.04 1h4yB1 SER 58 HB3 0.03 0.02 0.06 -0.04 3.93 3.99 1h4yB1 GLY 59 H -0.13 0.56 -0.70 -0.55 8.43 7.62 1h4yB1 GLY 59 HA2 -0.10 0.01 0.31 -0.51 4.01 3.73 1h4yB1 GLY 59 HA3 -0.16 0.12 0.18 -0.51 4.01 3.64 1h4yB1 VAL 60 H -0.15 0.41 -0.11 -0.55 8.24 7.84 1h4yB1 VAL 60 HA 0.01 0.07 0.47 -0.75 4.13 3.93 1h4yB1 VAL 60 HB -0.07 0.07 0.12 -0.04 2.12 2.20 1h4yB1 VAL 60 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.81 1h4yB1 VAL 60 HG23 -0.12 0.00 -0.00 -0.04 0.95 0.79 1h4yB1 GLY 61 H -0.07 0.17 -0.19 -0.55 8.43 7.80 1h4yB1 GLY 61 HA2 -0.06 0.08 0.42 -0.51 4.01 3.93 1h4yB1 GLY 61 HA3 -0.05 0.04 0.27 -0.51 4.01 3.76 1h4yB1 LEU 62 H -0.09 0.39 -0.30 -0.55 8.37 7.82 1h4yB1 LEU 62 HA -0.03 0.03 0.42 -0.75 4.35 4.01 1h4yB1 LEU 62 HB2 -0.05 -0.02 0.04 -0.04 1.64 1.57 1h4yB1 LEU 62 HB3 -0.12 0.09 0.15 -0.04 1.64 1.72 1h4yB1 LEU 62 HG 0.05 0.03 -0.33 -0.04 1.64 1.35 1h4yB1 LEU 62 HD13 0.06 0.00 -0.06 -0.04 0.93 0.88 1h4yB1 LEU 62 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.80 1h4yB1 VAL 63 H -0.25 0.59 -0.08 -0.55 8.24 7.95 1h4yB1 VAL 63 HA -0.43 0.01 0.39 -0.75 4.13 3.34 1h4yB1 VAL 63 HB -0.29 0.11 0.17 -0.04 2.12 2.07 1h4yB1 VAL 63 HG13 -0.53 -0.00 -0.16 -0.04 0.97 0.23 1h4yB1 VAL 63 HG23 -1.07 0.01 0.00 -0.04 0.95 -0.15 1h4yB1 LEU 64 H -0.16 0.60 -0.13 -0.55 8.37 8.13 1h4yB1 LEU 64 HA -0.21 0.02 0.41 -0.75 4.35 3.82 1h4yB1 LEU 64 HB2 -0.11 0.07 0.13 -0.04 1.64 1.69 1h4yB1 LEU 64 HB3 -0.10 -0.02 -0.02 -0.04 1.64 1.45 1h4yB1 LEU 64 HG -0.23 -0.03 0.00 -0.04 1.64 1.34 1h4yB1 LEU 64 HD13 -0.09 0.00 -0.08 -0.04 0.93 0.72 1h4yB1 LEU 64 HD23 -0.25 0.00 -0.02 -0.04 0.89 0.58 1h4yB1 GLY 65 H -0.05 0.58 -0.24 -0.55 8.43 8.17 1h4yB1 GLY 65 HA2 -0.02 0.01 0.37 -0.51 4.01 3.86 1h4yB1 GLY 65 HA3 -0.01 0.05 0.30 -0.51 4.01 3.83 1h4yB1 ARG 66 H 0.05 0.45 -0.24 -0.55 8.46 8.18 1h4yB1 ARG 66 HA 0.06 0.07 0.61 -0.75 4.34 4.32 1h4yB1 ARG 66 HB2 0.32 0.13 0.13 -0.04 1.90 2.44 1h4yB1 ARG 66 HB3 0.20 -0.02 -0.09 -0.04 1.80 1.85 1h4yB1 ARG 66 HG2 0.26 -0.05 -0.07 -0.04 1.67 1.76 1h4yB1 ARG 66 HG3 0.09 -0.00 -0.09 -0.04 1.67 1.63 1h4yB1 ARG 66 HD2 0.19 0.27 0.01 -0.04 3.22 3.65 1h4yB1 ARG 66 HD3 0.13 -0.06 -0.07 -0.04 3.22 3.18 1h4yB1 MET 67 H -0.02 0.51 -0.15 -0.55 8.47 8.26 1h4yB1 MET 67 HA 0.00 0.01 0.37 -0.75 4.52 4.16 1h4yB1 MET 67 HB2 -0.16 0.15 0.14 -0.04 2.15 2.25 1h4yB1 MET 67 HB3 -0.14 -0.02 -0.03 -0.04 2.03 1.80 1h4yB1 MET 67 HG2 -0.22 -0.05 -0.03 -0.04 2.63 2.29 1h4yB1 MET 67 HG3 -0.17 0.19 0.00 -0.04 2.56 2.54 1h4yB1 MET 67 HE3 -0.58 0.01 -0.04 -0.04 2.10 1.44 1h4yB1 ARG 68 H -0.02 0.41 -0.35 -0.55 8.46 7.95 1h4yB1 ARG 68 HA 0.00 0.04 0.33 -0.75 4.34 3.96 1h4yB1 ARG 68 HB2 -0.02 -0.02 0.06 -0.04 1.90 1.88 1h4yB1 ARG 68 HB3 -0.01 0.12 0.13 -0.04 1.80 2.00 1h4yB1 ARG 68 HG2 -0.00 -0.04 -0.04 -0.04 1.67 1.55 1h4yB1 ARG 68 HG3 0.01 0.03 -0.31 -0.04 1.67 1.36 1h4yB1 ARG 68 HD2 0.01 0.01 0.07 -0.04 3.22 3.27 1h4yB1 ARG 68 HD3 0.00 -0.02 0.00 -0.04 3.22 3.16 1h4yB1 GLU 69 H 0.02 0.35 -0.20 -0.55 8.60 8.22 1h4yB1 GLU 69 HA 0.04 0.02 0.50 -0.75 4.29 4.10 1h4yB1 GLU 69 HB2 0.04 0.09 0.17 -0.04 2.09 2.35 1h4yB1 GLU 69 HB3 0.05 0.01 0.03 -0.04 1.99 2.03 1h4yB1 GLU 69 HG2 0.03 -0.03 0.04 -0.04 2.34 2.34 1h4yB1 GLU 69 HG3 0.02 0.04 0.08 -0.04 2.34 2.44 1h4yB1 LEU 70 H 0.04 0.56 -0.22 -0.55 8.37 8.20 1h4yB1 LEU 70 HA 0.04 0.10 0.32 -0.75 4.35 4.05 1h4yB1 LEU 70 HB2 0.04 0.09 -0.02 -0.04 1.64 1.72 1h4yB1 LEU 70 HB3 0.05 -0.10 -0.10 -0.04 1.64 1.45 1h4yB1 LEU 70 HG 0.05 0.10 -0.10 -0.04 1.64 1.65 1h4yB1 LEU 70 HD13 0.07 -0.03 -0.25 -0.04 0.93 0.68 1h4yB1 LEU 70 HD23 0.02 0.02 -0.25 -0.04 0.89 0.64 1h4yB1 GLU 71 H 0.03 0.37 -0.50 -0.55 8.60 7.95 1h4yB1 GLU 71 HA 0.04 -0.00 0.36 -0.75 4.29 3.94 1h4yB1 GLU 71 HB2 0.03 0.10 0.15 -0.04 2.09 2.33 1h4yB1 GLU 71 HB3 0.03 0.06 0.05 -0.04 1.99 2.10 1h4yB1 GLU 71 HG2 0.03 -0.02 0.00 -0.04 2.34 2.31 1h4yB1 GLU 71 HG3 0.05 -0.01 0.06 -0.04 2.34 2.41 1h4yB1 ALA 72 H 0.03 0.38 -0.32 -0.55 8.40 7.95 1h4yB1 ALA 72 HA 0.03 -0.01 0.36 -0.75 4.34 3.96 1h4yB1 ALA 72 HB3 0.04 0.02 0.13 -0.04 1.41 1.55 1h4yB1 VAL 73 H 0.03 0.30 -0.41 -0.55 8.24 7.61 1h4yB1 VAL 73 HA 0.01 0.13 0.76 -0.75 4.13 4.29 1h4yB1 VAL 73 HB 0.01 -0.03 0.15 -0.04 2.12 2.21 1h4yB1 VAL 73 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.79 1h4yB1 VAL 73 HG23 0.02 0.03 0.04 -0.04 0.95 1.00 1h4yB1 ALA 74 H 0.03 0.42 -0.26 -0.55 8.40 8.04 1h4yB1 ALA 74 HA 0.04 -0.01 0.38 -0.75 4.34 3.99 1h4yB1 ALA 74 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 1h4yB1 GLY 75 H 0.04 0.42 -0.13 -0.55 8.43 8.21 1h4yB1 GLY 75 HA2 0.04 0.14 0.63 -0.51 4.01 4.31 1h4yB1 GLY 75 HA3 0.04 -0.03 0.38 -0.51 4.01 3.89 1h4yB1 ARG 76 H 0.06 0.56 0.44 -0.55 8.46 8.97 1h4yB1 ARG 76 HA 0.15 0.11 0.70 -0.75 4.34 4.54 1h4yB1 ARG 76 HB2 0.13 -0.02 0.10 -0.04 1.90 2.07 1h4yB1 ARG 76 HB3 0.08 0.14 -0.16 -0.04 1.80 1.82 1h4yB1 ARG 76 HG2 0.05 0.07 0.03 -0.04 1.67 1.78 1h4yB1 ARG 76 HG3 0.08 -0.12 -0.13 -0.04 1.67 1.45 1h4yB1 ARG 76 HD2 0.04 0.07 -0.04 -0.04 3.22 3.26 1h4yB1 ARG 76 HD3 0.04 -0.06 -0.05 -0.04 3.22 3.12 1h4yB1 THR 77 H 0.27 0.24 0.19 -0.55 8.28 8.43 1h4yB1 THR 77 HA 0.19 0.22 0.99 -0.75 4.39 5.02 1h4yB1 THR 77 HB 0.03 0.01 0.09 -0.04 4.32 4.40 1h4yB1 THR 77 HG23 0.12 -0.02 -0.18 -0.04 1.22 1.10 1h4yB1 ILE 78 H 0.25 0.58 0.38 -0.55 8.25 8.92 1h4yB1 ILE 78 HA 0.22 0.37 0.97 -0.75 4.18 4.98 1h4yB1 ILE 78 HB 0.13 -0.11 0.15 -0.04 1.89 2.02 1h4yB1 ILE 78 HG12 0.11 0.12 -0.06 -0.04 1.49 1.62 1h4yB1 ILE 78 HG13 0.13 -0.04 -0.51 -0.04 1.21 0.75 1h4yB1 ILE 78 HG23 0.12 -0.02 -0.18 -0.04 0.93 0.80 1h4yB1 ILE 78 HD13 0.06 -0.02 -0.11 -0.04 0.88 0.77 1h4yB1 LEU 79 H 0.15 0.77 0.14 -0.55 8.37 8.88 1h4yB1 LEU 79 HA 0.30 0.11 0.89 -0.75 4.35 4.89 1h4yB1 LEU 79 HB2 -0.08 0.02 -0.04 -0.04 1.64 1.50 1h4yB1 LEU 79 HB3 -0.29 -0.05 0.02 -0.04 1.64 1.28 1h4yB1 LEU 79 HG -0.06 0.07 -0.21 -0.04 1.64 1.39 1h4yB1 LEU 79 HD13 -0.98 0.01 -0.10 -0.04 0.93 -0.18 1h4yB1 LEU 79 HD23 -0.35 0.01 -0.11 -0.04 0.89 0.40 1h4yB1 LEU 80 H 0.28 0.58 0.17 -0.55 8.37 8.85 1h4yB1 LEU 80 HA 0.13 0.24 0.61 -0.75 4.35 4.58 1h4yB1 LEU 80 HB2 0.14 -0.01 -0.03 -0.04 1.64 1.69 1h4yB1 LEU 80 HB3 0.15 -0.16 0.14 -0.04 1.64 1.73 1h4yB1 LEU 80 HG 0.10 0.04 -0.07 -0.04 1.64 1.66 1h4yB1 LEU 80 HD13 0.07 0.04 -0.17 -0.04 0.93 0.83 1h4yB1 LEU 80 HD23 0.06 -0.03 -0.24 -0.04 0.89 0.64 1h4yB1 ASN 81 H 0.11 0.67 0.46 -0.55 8.53 9.23 1h4yB1 ASN 81 HA 0.10 0.06 0.38 -0.75 4.76 4.54 1h4yB1 ASN 81 HB2 0.13 -0.08 -0.13 -0.04 2.88 2.76 1h4yB1 ASN 81 HB3 0.10 0.03 0.16 -0.04 2.79 3.03 1h4yB1 ASN 81 HD21 0.06 0.38 0.11 -0.04 7.03 7.53 1h4yB1 ASN 81 HD22 0.07 -0.12 -0.00 -0.04 7.74 7.65 1h4yB1 PRO 82 HA 0.18 0.06 0.43 -0.51 4.44 4.61 1h4yB1 PRO 82 HB2 0.05 -0.04 -0.13 -0.04 2.28 2.12 1h4yB1 PRO 82 HB3 0.02 0.01 -0.09 -0.04 2.02 1.92 1h4yB1 PRO 82 HG2 0.07 0.01 -0.00 -0.04 2.03 2.07 1h4yB1 PRO 82 HG3 0.06 0.05 -0.03 -0.04 2.03 2.07 1h4yB1 PRO 82 HD2 0.09 0.04 0.10 -0.04 3.68 3.87 1h4yB1 PRO 82 HD3 0.13 0.21 -0.38 -0.04 3.65 3.57 1h4yB1 SER 83 H 0.10 0.17 0.19 -0.55 8.46 8.37 1h4yB1 SER 83 HA 0.06 0.19 0.55 -0.75 4.49 4.53 1h4yB1 SER 83 HB2 0.06 -0.01 0.20 -0.04 3.95 4.16 1h4yB1 SER 83 HB3 0.09 0.26 0.19 -0.04 3.93 4.42 1h4yB1 PRO 84 HA 0.02 0.11 0.36 -0.51 4.44 4.42 1h4yB1 PRO 84 HB2 0.02 0.02 0.06 -0.04 2.28 2.33 1h4yB1 PRO 84 HB3 0.02 0.06 0.10 -0.04 2.02 2.15 1h4yB1 PRO 84 HG2 0.03 0.05 0.11 -0.04 2.03 2.17 1h4yB1 PRO 84 HG3 0.03 0.08 0.09 -0.04 2.03 2.18 1h4yB1 PRO 84 HD2 0.04 0.10 0.26 -0.04 3.68 4.03 1h4yB1 PRO 84 HD3 0.04 0.20 0.22 -0.04 3.65 4.06 1h4yB1 THR 85 H 0.02 0.17 -0.11 -0.55 8.28 7.81 1h4yB1 THR 85 HA -0.01 0.07 0.40 -0.75 4.39 4.10 1h4yB1 THR 85 HB 0.02 0.04 0.13 -0.04 4.32 4.47 1h4yB1 THR 85 HG23 0.06 -0.00 -0.03 -0.04 1.22 1.20 1h4yB1 VAL 86 H -0.03 0.13 -0.29 -0.55 8.24 7.50 1h4yB1 VAL 86 HA -0.27 0.04 0.40 -0.75 4.13 3.55 1h4yB1 VAL 86 HB -0.06 0.00 0.09 -0.04 2.12 2.11 1h4yB1 VAL 86 HG13 -0.46 0.00 -0.12 -0.04 0.97 0.35 1h4yB1 VAL 86 HG23 -0.11 0.01 -0.17 -0.04 0.95 0.65 1h4yB1 ARG 87 H -0.02 0.80 -0.15 -0.55 8.46 8.54 1h4yB1 ARG 87 HA 0.09 -0.00 0.33 -0.75 4.34 4.01 1h4yB1 ARG 87 HB2 0.04 0.11 -0.11 -0.04 1.90 1.90 1h4yB1 ARG 87 HB3 0.02 0.06 0.01 -0.04 1.80 1.85 1h4yB1 ARG 87 HG2 0.04 -0.03 -0.21 -0.04 1.67 1.43 1h4yB1 ARG 87 HG3 0.06 -0.04 -0.01 -0.04 1.67 1.64 1h4yB1 ARG 87 HD2 0.03 -0.02 -0.08 -0.04 3.22 3.11 1h4yB1 ARG 87 HD3 0.03 -0.01 -0.06 -0.04 3.22 3.15 1h4yB1 LYS 88 H -0.03 0.45 -0.40 -0.55 8.42 7.89 1h4yB1 LYS 88 HA 0.02 0.02 0.37 -0.75 4.32 3.98 1h4yB1 LYS 88 HB2 -0.01 0.05 0.12 -0.04 1.87 1.98 1h4yB1 LYS 88 HB3 -0.04 0.19 0.16 -0.04 1.79 2.05 1h4yB1 LYS 88 HG2 -0.06 -0.01 -0.18 -0.04 1.46 1.17 1h4yB1 LYS 88 HG3 0.00 -0.04 0.06 -0.04 1.46 1.44 1h4yB1 LYS 88 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.61 1h4yB1 LYS 88 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1h4yB1 LYS 88 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1h4yB1 LYS 88 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.90 1h4yB1 VAL 89 H -0.14 0.34 -0.25 -0.55 8.24 7.63 1h4yB1 VAL 89 HA -0.07 0.04 0.41 -0.75 4.13 3.75 1h4yB1 VAL 89 HB -0.44 0.12 0.19 -0.04 2.12 1.95 1h4yB1 VAL 89 HG13 -0.30 -0.02 -0.11 -0.04 0.97 0.51 1h4yB1 VAL 89 HG23 -0.22 0.05 0.07 -0.04 0.95 0.80 1h4yB1 PHE 90 H -0.21 0.53 -0.04 -0.55 8.34 8.07 1h4yB1 PHE 90 HA -0.09 0.00 0.42 -0.75 4.62 4.21 1h4yB1 PHE 90 HB2 -0.12 0.11 0.07 -0.04 3.15 3.17 1h4yB1 PHE 90 HB3 -0.07 -0.03 -0.17 -0.04 3.06 2.75 1h4yB1 PHE 90 HD2 -0.27 -0.01 -0.09 -0.04 7.28 6.87 1h4yB1 PHE 90 HE2 -1.02 -0.01 -0.12 -0.04 7.38 6.19 1h4yB1 PHE 90 HZ -0.54 -0.01 -0.12 -0.04 7.32 6.61 1h4yB1 GLN 91 H 0.11 0.71 -0.18 -0.55 8.47 8.56 1h4yB1 GLN 91 HA 0.09 -0.10 0.43 -0.75 4.36 4.02 1h4yB1 GLN 91 HB2 0.07 0.06 0.10 -0.04 2.15 2.34 1h4yB1 GLN 91 HB3 0.08 0.08 0.14 -0.04 2.02 2.28 1h4yB1 GLN 91 HG2 0.05 -0.01 -0.02 -0.04 2.40 2.38 1h4yB1 GLN 91 HG3 0.06 0.01 -0.13 -0.04 2.39 2.29 1h4yB1 GLN 91 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 1h4yB1 GLN 91 HE22 0.03 0.02 0.02 -0.04 7.69 7.71 1h4yB1 PHE 92 H 0.19 0.56 -0.13 -0.55 8.34 8.41 1h4yB1 PHE 92 HA 0.00 0.01 0.37 -0.75 4.62 4.25 1h4yB1 PHE 92 HB2 -0.02 0.05 0.17 -0.04 3.15 3.31 1h4yB1 PHE 92 HB3 -0.03 0.08 0.12 -0.04 3.06 3.19 1h4yB1 PHE 92 HD2 -0.02 0.00 -0.04 -0.04 7.28 7.18 1h4yB1 PHE 92 HE2 -0.01 -0.02 0.01 -0.04 7.38 7.31 1h4yB1 PHE 92 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26 1h4yB1 SER 93 H 0.11 0.31 -0.42 -0.55 8.46 7.91 1h4yB1 SER 93 HA -0.05 0.11 0.66 -0.75 4.49 4.46 1h4yB1 SER 93 HB2 0.08 0.05 0.15 -0.04 3.95 4.19 1h4yB1 SER 93 HB3 0.03 -0.07 0.12 -0.04 3.93 3.96 1h4yB1 GLY 94 H 0.02 0.42 -0.27 -0.55 8.43 8.06 1h4yB1 GLY 94 HA2 0.04 0.02 0.32 -0.51 4.01 3.88 1h4yB1 GLY 94 HA3 0.03 0.13 0.59 -0.51 4.01 4.25 1h4yB1 LEU 95 H 0.11 0.48 -0.04 -0.55 8.37 8.38 1h4yB1 LEU 95 HA 0.37 0.22 0.70 -0.75 4.35 4.88 1h4yB1 LEU 95 HB2 0.08 -0.02 0.04 -0.04 1.64 1.70 1h4yB1 LEU 95 HB3 -0.17 -0.06 0.09 -0.04 1.64 1.46 1h4yB1 LEU 95 HG -0.04 0.07 -0.20 -0.04 1.64 1.43 1h4yB1 LEU 95 HD13 -0.09 -0.02 -0.02 -0.04 0.93 0.76 1h4yB1 LEU 95 HD23 -0.57 0.02 -0.06 -0.04 0.89 0.24 1h4yB1 GLY 96 H 0.12 0.15 -0.24 -0.55 8.43 7.91 1h4yB1 GLY 96 HA2 0.07 -0.02 0.26 -0.51 4.01 3.81 1h4yB1 GLY 96 HA3 0.06 0.06 0.23 -0.51 4.01 3.85 1h4yB1 PRO 97 HA -0.13 0.07 0.38 -0.51 4.44 4.24 1h4yB1 PRO 97 HB2 -0.92 0.05 -0.04 -0.04 2.28 1.33 1h4yB1 PRO 97 HB3 -0.35 0.01 0.10 -0.04 2.02 1.74 1h4yB1 PRO 97 HG2 -0.21 0.09 0.02 -0.04 2.03 1.89 1h4yB1 PRO 97 HG3 -0.13 -0.00 0.02 -0.04 2.03 1.88 1h4yB1 PRO 97 HD2 0.25 0.17 -0.28 -0.04 3.68 3.78 1h4yB1 PRO 97 HD3 0.05 0.01 -0.05 -0.04 3.65 3.62 1h4yB1 TRP 98 H 0.33 0.46 -0.44 -0.55 7.97 7.77 1h4yB1 TRP 98 HA -0.03 0.21 0.75 -0.75 4.62 4.79 1h4yB1 TRP 98 HB2 -0.14 0.08 0.04 -0.04 3.23 3.17 1h4yB1 TRP 98 HB3 -0.07 -0.12 0.03 -0.04 3.23 3.03 1h4yB1 TRP 98 HD1 0.01 0.27 0.13 -0.04 7.22 7.58 1h4yB1 TRP 98 HE1 0.00 0.00 0.02 -0.04 10.20 10.18 1h4yB1 TRP 98 HE3 -0.07 0.05 -0.02 -0.04 7.59 7.51 1h4yB1 TRP 98 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.38 1h4yB1 TRP 98 HZ3 -0.04 0.21 0.08 -0.04 7.13 7.34 1h4yB1 TRP 98 HH2 -0.02 -0.00 -0.01 -0.04 7.19 7.12 1h4yB1 MET 99 H 0.06 0.44 -0.13 -0.55 8.47 8.29 1h4yB1 MET 99 HA 0.04 0.11 0.68 -0.75 4.52 4.58 1h4yB1 MET 99 HB2 0.03 0.09 0.16 -0.04 2.15 2.39 1h4yB1 MET 99 HB3 0.03 -0.04 0.08 -0.04 2.03 2.06 1h4yB1 MET 99 HG2 -0.11 -0.04 -0.01 -0.04 2.63 2.43 1h4yB1 MET 99 HG3 -0.01 0.08 -0.00 -0.04 2.56 2.59 1h4yB1 MET 99 HE3 0.04 0.03 0.03 -0.04 2.10 2.17 1h4yB1 MET 100 H 0.07 0.58 0.30 -0.55 8.47 8.87 1h4yB1 MET 100 HA 0.03 0.17 0.65 -0.75 4.52 4.62 1h4yB1 MET 100 HB2 0.05 0.16 -0.15 -0.04 2.15 2.17 1h4yB1 MET 100 HB3 0.07 -0.11 -0.07 -0.04 2.03 1.88 1h4yB1 MET 100 HG2 0.04 -0.10 -0.52 -0.04 2.63 2.02 1h4yB1 MET 100 HG3 0.03 0.07 -0.07 -0.04 2.56 2.54 1h4yB1 MET 100 HE3 0.04 0.04 -0.07 -0.04 2.10 2.06 1h4yB1 ASP 101 H 0.03 0.28 0.07 -0.55 8.40 8.24 1h4yB1 ASP 101 HA 0.06 0.06 1.02 -0.75 4.63 5.01 1h4yB1 ASP 101 HB2 0.03 0.03 0.18 -0.04 2.71 2.91 1h4yB1 ASP 101 HB3 0.04 0.01 0.07 -0.04 2.70 2.78 1h4yB1 ALA 102 H 0.05 0.36 0.17 -0.55 8.40 8.44 1h4yB1 ALA 102 HA 0.03 0.08 0.38 -0.75 4.34 4.07 1h4yB1 ALA 102 HB3 0.03 0.03 -0.07 -0.04 1.41 1.36 1h4yB1 THR 103 H 0.02 0.13 0.13 -0.55 8.28 8.02 1h4yB1 THR 103 HA 0.03 0.22 0.68 -0.75 4.39 4.57 1h4yB1 THR 103 HB 0.02 -0.04 0.19 -0.04 4.32 4.45 1h4yB1 THR 103 HG23 0.02 0.05 0.05 -0.04 1.22 1.30 1h4yB1 GLU 104 H 0.02 0.20 0.17 -0.55 8.60 8.45 1h4yB1 GLU 104 HA 0.03 0.14 0.49 -0.75 4.29 4.19 1h4yB1 GLU 104 HB2 0.02 0.02 0.17 -0.04 2.09 2.26 1h4yB1 GLU 104 HB3 0.01 0.03 0.04 -0.04 1.99 2.02 1h4yB1 GLU 104 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 1h4yB1 GLU 104 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1h4yB1 GLU 105 H 0.01 0.08 -0.11 -0.55 8.60 8.04 1h4yB1 GLU 105 HA 0.01 0.13 0.33 -0.75 4.29 4.00 1h4yB1 GLU 105 HB2 0.01 0.05 0.07 -0.04 2.09 2.17 1h4yB1 GLU 105 HB3 0.01 -0.11 0.03 -0.04 1.99 1.88 1h4yB1 GLU 105 HG2 0.01 0.02 -0.51 -0.04 2.34 1.81 1h4yB1 GLU 105 HG3 0.00 0.04 -0.03 -0.04 2.34 2.31 1h4yB1 GLU 106 H 0.01 -0.02 -0.29 -0.55 8.60 7.76 1h4yB1 GLU 106 HA 0.01 0.11 0.56 -0.75 4.29 4.22 1h4yB1 GLU 106 HB2 0.02 0.07 -0.05 -0.04 2.09 2.09 1h4yB1 GLU 106 HB3 0.01 0.09 0.04 -0.04 1.99 2.09 1h4yB1 GLU 106 HG2 0.02 -0.17 0.07 -0.04 2.34 2.22 1h4yB1 GLU 106 HG3 0.02 -0.15 0.12 -0.04 2.34 2.29 1h4yB1 ALA 107 H 0.02 0.54 -0.19 -0.55 8.40 8.23 1h4yB1 ALA 107 HA 0.03 0.07 0.45 -0.75 4.34 4.13 1h4yB1 ALA 107 HB3 0.04 0.02 -0.01 -0.04 1.41 1.42 1h4yB1 ILE 108 H 0.01 0.51 -0.23 -0.55 8.25 7.99 1h4yB1 ILE 108 HA 0.01 0.03 0.41 -0.75 4.18 3.87 1h4yB1 ILE 108 HB 0.01 0.09 0.13 -0.04 1.89 2.07 1h4yB1 ILE 108 HG12 -0.00 -0.04 -0.04 -0.04 1.49 1.37 1h4yB1 ILE 108 HG13 0.01 0.20 0.05 -0.04 1.21 1.43 1h4yB1 ILE 108 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1h4yB1 ILE 108 HD13 -0.00 -0.04 -0.10 -0.04 0.88 0.70 1h4yB1 ASP 109 H 0.01 0.54 -0.15 -0.55 8.40 8.25 1h4yB1 ASP 109 HA 0.01 0.00 0.35 -0.75 4.63 4.24 1h4yB1 ASP 109 HB2 0.01 0.07 0.18 -0.04 2.71 2.93 1h4yB1 ASP 109 HB3 0.01 0.03 -0.05 -0.04 2.70 2.65 1h4yB1 ARG 110 H 0.01 0.51 -0.24 -0.55 8.46 8.19 1h4yB1 ARG 110 HA 0.01 0.03 0.41 -0.75 4.34 4.03 1h4yB1 ARG 110 HB2 0.02 0.09 0.13 -0.04 1.90 2.10 1h4yB1 ARG 110 HB3 0.01 -0.00 -0.03 -0.04 1.80 1.74 1h4yB1 ARG 110 HG2 0.01 -0.03 0.01 -0.04 1.67 1.61 1h4yB1 ARG 110 HG3 0.01 0.17 0.02 -0.04 1.67 1.83 1h4yB1 ARG 110 HD2 0.02 0.01 -0.04 -0.04 3.22 3.16 1h4yB1 ARG 110 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1h4yB1 VAL 111 H 0.02 0.47 -0.19 -0.55 8.24 7.98 1h4yB1 VAL 111 HA 0.02 0.06 0.43 -0.75 4.13 3.88 1h4yB1 VAL 111 HB 0.01 0.03 0.12 -0.04 2.12 2.24 1h4yB1 VAL 111 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 1h4yB1 VAL 111 HG23 0.03 0.04 -0.04 -0.04 0.95 0.94 1h4yB1 ARG 112 H 0.01 0.50 -0.22 -0.55 8.46 8.19 1h4yB1 ARG 112 HA 0.00 0.11 0.42 -0.75 4.34 4.12 1h4yB1 ARG 112 HB2 0.00 0.01 0.04 -0.04 1.90 1.91 1h4yB1 ARG 112 HB3 0.00 -0.04 0.08 -0.04 1.80 1.80 1h4yB1 ARG 112 HG2 0.00 -0.02 -0.06 -0.04 1.67 1.55 1h4yB1 ARG 112 HG3 0.00 0.10 -0.01 -0.04 1.67 1.72 1h4yB1 ARG 112 HD2 -0.00 -0.06 -0.08 -0.04 3.22 3.03 1h4yB1 ARG 112 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.11 1h4yB1 GLY 113 H 0.01 0.35 -0.53 -0.55 8.43 7.71 1h4yB1 GLY 113 HA2 0.00 0.03 0.26 -0.51 4.01 3.79 1h4yB1 GLY 113 HA3 0.00 0.01 0.38 -0.51 4.01 3.89 1h4yB1 ILE 114 H 0.00 0.40 -0.08 -0.55 8.25 8.02 1h4yB1 ILE 114 HA 0.00 0.07 0.45 -0.75 4.18 3.94 1h4yB1 ILE 114 HB 0.00 -0.07 0.08 -0.04 1.89 1.86 1h4yB1 ILE 114 HG12 0.00 0.01 -0.04 -0.04 1.49 1.42 1h4yB1 ILE 114 HG13 0.00 0.10 -0.20 -0.04 1.21 1.07 1h4yB1 ILE 114 HG23 0.00 -0.03 -0.18 -0.04 0.93 0.68 1h4yB1 ILE 114 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.76 1h4yB1 VAL 115 H 0.00 0.22 0.21 -0.55 8.24 8.12 1h4yB1 VAL 115 HA 0.00 0.14 0.88 -0.75 4.13 4.39 1h4yB1 VAL 115 HB 0.00 -0.00 0.08 -0.04 2.12 2.16 1h4yB1 VAL 115 HG13 0.00 -0.00 -0.05 -0.04 0.97 0.87 1h4yB1 VAL 115 HG23 0.00 0.06 -0.09 -0.04 0.95 0.89 1h4yB1 ASN 116 H 0.00 0.11 0.01 -0.55 8.53 8.11 1h4yB1 ASN 116 HA 0.00 0.29 0.79 -0.75 4.76 5.09 1h4yB1 ASN 116 HB2 0.00 0.00 0.05 -0.04 2.88 2.89 1h4yB1 ASN 116 HB3 0.00 0.03 0.03 -0.04 2.79 2.81 1h4yB1 ASN 116 HD21 0.00 -0.01 -0.19 -0.04 7.03 6.80 1h4yB1 ASN 116 HD22 0.00 0.03 -0.14 -0.04 7.74 7.59