============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 16 0.900 30.008 -0.850 7.043 -99.200 -91.000 TYR 25 0.840 16.133 -0.885 9.188 -99.200 -91.000 HIS 28 0.900 11.045 -2.378 14.468 -99.200 -91.000 HIS 43 0.900 30.792 -0.968 15.484 -99.200 -91.000 TYR 75 0.840 23.766 5.693 25.169 -99.200 -91.000 TYR 76 0.840 28.865 -1.245 26.839 -99.200 -91.000 HIS 91 0.900 26.221 8.152 28.228 -99.200 -91.000 HIS 102 0.900 33.599 -8.136 24.419 -99.200 -91.000 HIS 116 0.900 8.698 -5.553 34.071 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y5hA1 THR 2 HA -0.00 -0.09 0.22 -0.75 4.39 3.76 1y5hA1 THR 2 HB 0.02 -0.09 0.05 -0.04 4.32 4.25 1y5hA1 THR 2 HG23 0.01 0.03 -0.14 -0.04 1.22 1.09 1y5hA1 THR 3 H -0.01 0.06 0.11 -0.55 8.28 7.90 1y5hA1 THR 3 HA 0.01 0.42 0.90 -0.75 4.39 4.96 1y5hA1 THR 3 HB 0.00 0.03 0.17 -0.04 4.32 4.48 1y5hA1 THR 3 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.06 1y5hA1 ALA 4 H 0.01 0.36 0.06 -0.55 8.40 8.29 1y5hA1 ALA 4 HA 0.02 0.07 0.30 -0.75 4.34 3.97 1y5hA1 ALA 4 HB3 0.02 0.00 -0.03 -0.04 1.41 1.36 1y5hA1 ARG 5 H -0.00 0.45 -0.03 -0.55 8.46 8.33 1y5hA1 ARG 5 HA -0.01 0.06 0.30 -0.75 4.34 3.93 1y5hA1 ARG 5 HB2 -0.01 -0.05 0.10 -0.04 1.90 1.89 1y5hA1 ARG 5 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.73 1y5hA1 ARG 5 HG2 -0.02 0.05 -0.14 -0.04 1.67 1.52 1y5hA1 ARG 5 HG3 -0.02 -0.00 0.02 -0.04 1.67 1.62 1y5hA1 ARG 5 HD2 -0.01 0.00 -0.07 -0.04 3.22 3.09 1y5hA1 ARG 5 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.12 1y5hA1 ASP 6 H -0.01 0.12 -0.51 -0.55 8.40 7.44 1y5hA1 ASP 6 HA -0.04 0.04 0.42 -0.75 4.63 4.29 1y5hA1 ASP 6 HB2 -0.02 0.20 0.12 -0.04 2.71 2.96 1y5hA1 ASP 6 HB3 -0.06 0.04 0.02 -0.04 2.70 2.66 1y5hA1 ILE 7 H -0.02 0.32 -0.29 -0.55 8.25 7.71 1y5hA1 ILE 7 HA -0.13 0.25 0.90 -0.75 4.18 4.44 1y5hA1 ILE 7 HB 0.19 -0.02 -0.01 -0.04 1.89 2.00 1y5hA1 ILE 7 HG12 0.02 0.11 -0.01 -0.04 1.49 1.57 1y5hA1 ILE 7 HG13 0.05 -0.01 -0.01 -0.04 1.21 1.20 1y5hA1 ILE 7 HG23 -0.02 0.00 -0.18 -0.04 0.93 0.69 1y5hA1 ILE 7 HD13 0.07 -0.02 -0.20 -0.04 0.88 0.68 1y5hA1 ASN 9 HA 0.00 -0.06 0.21 -0.75 4.76 4.15 1y5hA1 ASN 9 HB2 -0.01 -0.07 0.28 -0.04 2.88 3.04 1y5hA1 ASN 9 HB3 -0.01 -0.01 0.06 -0.04 2.79 2.79 1y5hA1 ASN 9 HD21 0.02 -0.13 0.10 -0.04 7.03 6.99 1y5hA1 ASN 9 HD22 0.01 0.10 0.07 -0.04 7.74 7.88 1y5hA1 ALA 10 H -0.01 0.08 0.13 -0.55 8.40 8.05 1y5hA1 ALA 10 HA -0.02 0.21 0.92 -0.75 4.34 4.69 1y5hA1 ALA 10 HB3 -0.02 -0.01 0.14 -0.04 1.41 1.48 1y5hA1 GLY 11 H -0.03 0.31 0.20 -0.55 8.43 8.37 1y5hA1 GLY 11 HA2 -0.03 0.00 0.30 -0.51 4.01 3.77 1y5hA1 GLY 11 HA3 -0.02 0.06 0.45 -0.51 4.01 3.98 1y5hA1 VAL 12 H -0.05 0.10 -0.23 -0.55 8.24 7.52 1y5hA1 VAL 12 HA -0.09 0.08 0.48 -0.75 4.13 3.85 1y5hA1 VAL 12 HB -0.11 0.04 -0.03 -0.04 2.12 1.98 1y5hA1 VAL 12 HG13 -0.07 0.04 -0.12 -0.04 0.97 0.78 1y5hA1 VAL 12 HG23 -0.06 -0.02 -0.18 -0.04 0.95 0.65 1y5hA1 THR 13 H -0.12 0.12 0.12 -0.55 8.28 7.85 1y5hA1 THR 13 HA -0.07 0.08 0.56 -0.75 4.39 4.20 1y5hA1 THR 13 HB -0.12 -0.01 0.06 -0.04 4.32 4.20 1y5hA1 THR 13 HG23 -0.11 -0.00 -0.18 -0.04 1.22 0.89 1y5hA1 CYS 14 H -0.08 0.11 0.12 -0.55 8.50 8.10 1y5hA1 CYS 14 HA -0.09 0.24 0.70 -0.75 4.58 4.67 1y5hA1 CYS 14 HB2 -0.07 0.03 -0.02 -0.04 2.97 2.88 1y5hA1 CYS 14 HB3 -0.07 -0.10 -0.02 -0.04 2.97 2.74 1y5hA1 VAL 15 H -0.11 0.59 0.25 -0.55 8.24 8.42 1y5hA1 VAL 15 HA -0.18 0.00 0.53 -0.75 4.13 3.73 1y5hA1 VAL 15 HB -0.05 0.08 0.05 -0.04 2.12 2.17 1y5hA1 VAL 15 HG13 0.06 0.01 -0.09 -0.04 0.97 0.91 1y5hA1 VAL 15 HG23 -0.25 0.03 0.00 -0.04 0.95 0.69 1y5hA1 GLY 16 H -0.04 0.08 0.18 -0.55 8.43 8.11 1y5hA1 GLY 16 HA2 -0.10 0.26 0.51 -0.51 4.01 4.17 1y5hA1 GLY 16 HA3 -0.03 -0.05 0.38 -0.51 4.01 3.80 1y5hA1 GLU 17 H -0.25 0.59 0.32 -0.55 8.60 8.72 1y5hA1 GLU 17 HA -0.15 0.06 0.33 -0.75 4.29 3.78 1y5hA1 GLU 17 HB2 -0.28 -0.07 0.01 -0.04 2.09 1.72 1y5hA1 GLU 17 HB3 -0.44 0.11 -0.11 -0.04 1.99 1.50 1y5hA1 GLU 17 HG2 -0.50 0.08 0.15 -0.04 2.34 2.04 1y5hA1 GLU 17 HG3 -1.17 -0.03 -0.12 -0.04 2.34 0.98 1y5hA1 HIS 18 H -0.15 0.06 -0.29 -0.55 8.41 7.49 1y5hA1 HIS 18 HA -0.00 0.16 0.70 -0.75 4.63 4.73 1y5hA1 HIS 18 HB2 -0.01 -0.01 -0.01 -0.04 3.26 3.19 1y5hA1 HIS 18 HB3 -0.00 0.04 0.10 -0.04 3.20 3.30 1y5hA1 HIS 18 HD2 -0.03 0.00 -0.00 -0.04 6.97 6.89 1y5hA1 HIS 18 HE1 0.01 0.03 -0.05 -0.04 7.75 7.70 1y5hA1 GLU 19 H 0.03 0.36 -0.34 -0.55 8.60 8.10 1y5hA1 GLU 19 HA 0.07 0.05 0.52 -0.75 4.29 4.17 1y5hA1 GLU 19 HB2 0.09 0.13 0.06 -0.04 2.09 2.33 1y5hA1 GLU 19 HB3 0.13 -0.02 0.05 -0.04 1.99 2.11 1y5hA1 GLU 19 HG2 0.09 0.01 0.01 -0.04 2.34 2.40 1y5hA1 GLU 19 HG3 0.06 -0.07 0.09 -0.04 2.34 2.37 1y5hA1 THR 20 H 0.04 0.05 0.16 -0.55 8.28 7.98 1y5hA1 THR 20 HA 0.03 0.34 0.46 -0.75 4.39 4.46 1y5hA1 THR 20 HB 0.01 0.18 0.11 -0.04 4.32 4.58 1y5hA1 THR 20 HG23 0.02 0.06 0.00 -0.04 1.22 1.26 1y5hA1 LEU 21 H 0.02 0.55 0.21 -0.55 8.37 8.60 1y5hA1 LEU 21 HA 0.03 0.07 0.39 -0.75 4.35 4.08 1y5hA1 LEU 21 HB2 0.01 -0.02 0.14 -0.04 1.64 1.74 1y5hA1 LEU 21 HB3 0.01 -0.02 0.00 -0.04 1.64 1.60 1y5hA1 LEU 21 HG 0.02 0.14 -0.30 -0.04 1.64 1.45 1y5hA1 LEU 21 HD13 0.02 -0.00 -0.12 -0.04 0.93 0.78 1y5hA1 LEU 21 HD23 0.02 0.01 -0.30 -0.04 0.89 0.58 1y5hA1 THR 22 H -0.00 0.50 -0.03 -0.55 8.28 8.20 1y5hA1 THR 22 HA -0.02 0.09 0.39 -0.75 4.39 4.10 1y5hA1 THR 22 HB -0.02 -0.02 0.01 -0.04 4.32 4.25 1y5hA1 THR 22 HG23 -0.03 0.01 -0.12 -0.04 1.22 1.04 1y5hA1 ALA 23 H -0.03 0.07 -0.34 -0.55 8.40 7.55 1y5hA1 ALA 23 HA -0.19 0.07 0.39 -0.75 4.34 3.87 1y5hA1 ALA 23 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 1y5hA1 ALA 24 H 0.02 0.44 -0.28 -0.55 8.40 8.03 1y5hA1 ALA 24 HA 0.30 0.01 0.35 -0.75 4.34 4.24 1y5hA1 ALA 24 HB3 0.08 0.03 -0.00 -0.04 1.41 1.48 1y5hA1 ALA 25 H -0.01 0.43 -0.31 -0.55 8.40 7.96 1y5hA1 ALA 25 HA 0.02 0.02 0.37 -0.75 4.34 3.99 1y5hA1 ALA 25 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1y5hA1 GLN 26 H -0.12 0.32 -0.28 -0.55 8.47 7.84 1y5hA1 GLN 26 HA -0.08 0.01 0.44 -0.75 4.36 3.99 1y5hA1 GLN 26 HB2 -0.37 0.16 0.15 -0.04 2.15 2.05 1y5hA1 GLN 26 HB3 -0.20 -0.07 0.02 -0.04 2.02 1.73 1y5hA1 GLN 26 HG2 -0.09 -0.04 0.02 -0.04 2.40 2.24 1y5hA1 GLN 26 HG3 -0.11 0.18 0.08 -0.04 2.39 2.49 1y5hA1 GLN 26 HE21 -0.07 -0.06 -0.06 -0.04 6.97 6.74 1y5hA1 GLN 26 HE22 -0.07 -0.01 -0.06 -0.04 7.69 7.52 1y5hA1 TYR 27 H -0.14 0.33 -0.29 -0.55 8.29 7.63 1y5hA1 TYR 27 HA -0.02 -0.01 0.30 -0.75 4.56 4.08 1y5hA1 TYR 27 HB2 0.05 0.19 0.13 -0.04 3.06 3.38 1y5hA1 TYR 27 HB3 0.13 -0.04 0.09 -0.04 2.98 3.12 1y5hA1 TYR 27 HD2 0.02 -0.01 -0.05 -0.04 7.15 7.07 1y5hA1 TYR 27 HE2 0.01 -0.07 -0.08 -0.04 6.85 6.68 1y5hA1 ARG 29 HA 0.01 -0.09 0.35 -0.75 4.34 3.85 1y5hA1 ARG 29 HB2 -0.01 -0.00 0.13 -0.04 1.90 1.98 1y5hA1 ARG 29 HB3 -0.02 0.09 0.11 -0.04 1.80 1.93 1y5hA1 ARG 29 HG2 -0.02 0.02 -0.20 -0.04 1.67 1.43 1y5hA1 ARG 29 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.62 1y5hA1 ARG 29 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1y5hA1 ARG 29 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 1y5hA1 GLU 30 H -0.03 0.62 -0.76 -0.55 8.60 7.88 1y5hA1 GLU 30 HA -0.09 -0.04 0.38 -0.75 4.29 3.79 1y5hA1 GLU 30 HB2 -0.09 0.04 0.09 -0.04 2.09 2.09 1y5hA1 GLU 30 HB3 -0.20 0.12 0.15 -0.04 1.99 2.02 1y5hA1 GLU 30 HG2 -0.54 0.01 -0.19 -0.04 2.34 1.58 1y5hA1 GLU 30 HG3 -0.15 -0.06 0.03 -0.04 2.34 2.11 1y5hA1 HIS 31 H 0.01 0.53 0.23 -0.55 8.41 8.64 1y5hA1 HIS 31 HA 0.03 0.16 0.80 -0.75 4.63 4.86 1y5hA1 HIS 31 HB2 0.04 0.04 0.02 -0.04 3.26 3.32 1y5hA1 HIS 31 HB3 0.02 -0.04 0.08 -0.04 3.20 3.22 1y5hA1 HIS 31 HD2 0.06 0.05 0.05 -0.04 6.97 7.08 1y5hA1 HIS 31 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.66 1y5hA1 ASP 32 H 0.05 0.23 -0.35 -0.55 8.40 7.79 1y5hA1 ASP 32 HA 0.04 0.02 0.30 -0.75 4.63 4.24 1y5hA1 ASP 32 HB2 0.03 0.05 -0.08 -0.04 2.71 2.68 1y5hA1 ASP 32 HB3 0.05 0.14 -0.04 -0.04 2.70 2.81 1y5hA1 ILE 33 H 0.08 0.19 -0.16 -0.55 8.25 7.81 1y5hA1 ILE 33 HA 0.04 0.18 0.84 -0.75 4.18 4.49 1y5hA1 ILE 33 HB 0.04 -0.13 0.07 -0.04 1.89 1.83 1y5hA1 ILE 33 HG12 0.14 -0.08 -0.25 -0.04 1.49 1.26 1y5hA1 ILE 33 HG13 0.08 -0.04 -0.30 -0.04 1.21 0.91 1y5hA1 ILE 33 HG23 0.05 0.08 -0.18 -0.04 0.93 0.83 1y5hA1 ILE 33 HD13 0.03 0.06 -0.05 -0.04 0.88 0.89 1y5hA1 GLY 34 H 0.04 0.15 0.13 -0.55 8.43 8.20 1y5hA1 GLY 34 HA2 0.04 0.22 0.88 -0.51 4.01 4.64 1y5hA1 GLY 34 HA3 0.03 -0.02 0.35 -0.51 4.01 3.87 1y5hA1 ALA 35 H 0.04 0.20 -0.03 -0.55 8.40 8.07 1y5hA1 ALA 35 HA 0.04 0.35 0.85 -0.75 4.34 4.82 1y5hA1 ALA 35 HB3 0.05 -0.00 -0.10 -0.04 1.41 1.32 1y5hA1 LEU 36 H 0.02 0.83 0.28 -0.55 8.37 8.95 1y5hA1 LEU 36 HA -0.01 0.17 0.93 -0.75 4.35 4.69 1y5hA1 LEU 36 HB2 0.02 -0.01 0.04 -0.04 1.64 1.65 1y5hA1 LEU 36 HB3 -0.01 0.03 0.01 -0.04 1.64 1.63 1y5hA1 LEU 36 HG 0.07 -0.07 -0.36 -0.04 1.64 1.23 1y5hA1 LEU 36 HD13 0.14 0.01 -0.05 -0.04 0.93 0.98 1y5hA1 LEU 36 HD23 0.06 0.02 -0.04 -0.04 0.89 0.89 1y5hA1 PRO 37 HA -0.06 0.22 0.64 -0.51 4.44 4.73 1y5hA1 PRO 37 HB2 -0.06 -0.03 -0.03 -0.04 2.28 2.12 1y5hA1 PRO 37 HB3 -0.05 0.02 0.03 -0.04 2.02 1.98 1y5hA1 PRO 37 HG2 -0.07 -0.06 0.13 -0.04 2.03 1.99 1y5hA1 PRO 37 HG3 -0.06 0.04 -0.07 -0.04 2.03 1.91 1y5hA1 PRO 37 HD2 -0.06 0.10 0.25 -0.04 3.68 3.94 1y5hA1 PRO 37 HD3 -0.04 0.14 0.05 -0.04 3.65 3.76 1y5hA1 ILE 38 H -0.05 0.77 0.37 -0.55 8.25 8.79 1y5hA1 ILE 38 HA -0.07 0.30 0.91 -0.75 4.18 4.58 1y5hA1 ILE 38 HB -0.02 -0.06 -0.05 -0.04 1.89 1.72 1y5hA1 ILE 38 HG12 -0.02 0.30 -0.31 -0.04 1.49 1.41 1y5hA1 ILE 38 HG13 -0.01 -0.07 -0.30 -0.04 1.21 0.78 1y5hA1 ILE 38 HG23 -0.08 -0.02 -0.37 -0.04 0.93 0.42 1y5hA1 ILE 38 HD13 -0.01 0.02 -0.30 -0.04 0.88 0.54 1y5hA1 CYS 39 H -0.12 0.65 0.15 -0.55 8.50 8.63 1y5hA1 CYS 39 HA -0.11 0.18 1.13 -0.75 4.58 5.03 1y5hA1 CYS 39 HB2 -0.10 -0.02 -0.18 -0.04 2.97 2.63 1y5hA1 CYS 39 HB3 -0.08 0.00 -0.25 -0.04 2.97 2.60 1y5hA1 GLY 40 H -0.22 0.70 0.16 -0.55 8.43 8.52 1y5hA1 GLY 40 HA2 -0.40 0.02 0.74 -0.51 4.01 3.86 1y5hA1 GLY 40 HA3 -0.33 0.05 0.39 -0.51 4.01 3.61 1y5hA1 ASP 41 H -0.02 0.12 0.14 -0.55 8.40 8.09 1y5hA1 ASP 41 HA -0.02 0.07 0.49 -0.75 4.63 4.42 1y5hA1 ASP 42 H -0.01 0.12 0.17 -0.55 8.40 8.13 1y5hA1 ASP 43 H -0.03 0.09 -0.13 -0.55 8.40 7.78 1y5hA1 ASP 43 HA -0.04 0.03 0.19 -0.75 4.63 4.05 1y5hA1 ARG 44 H -0.01 0.22 -0.69 -0.55 8.46 7.42 1y5hA1 ARG 44 HA 0.00 0.35 0.70 -0.75 4.34 4.64 1y5hA1 LEU 45 H -0.03 0.24 0.17 -0.55 8.37 8.19 1y5hA1 LEU 45 HA 0.01 0.07 0.41 -0.75 4.35 4.08 1y5hA1 LEU 45 HB2 -0.09 -0.01 0.02 -0.04 1.64 1.52 1y5hA1 LEU 45 HB3 -0.13 -0.03 0.04 -0.04 1.64 1.49 1y5hA1 LEU 45 HG -0.03 0.01 -0.36 -0.04 1.64 1.22 1y5hA1 LEU 45 HD13 -0.06 0.05 0.05 -0.04 0.93 0.93 1y5hA1 LEU 45 HD23 -0.06 0.01 -0.11 -0.04 0.89 0.69 1y5hA1 HIS 46 H 0.10 0.81 0.49 -0.55 8.41 9.26 1y5hA1 HIS 46 HA -0.04 0.14 0.81 -0.75 4.63 4.79 1y5hA1 HIS 46 HB2 -0.06 0.07 -0.12 -0.04 3.26 3.11 1y5hA1 HIS 46 HB3 -0.05 -0.03 -0.12 -0.04 3.20 2.96 1y5hA1 HIS 46 HD2 -0.06 -0.01 -0.07 -0.04 6.97 6.78 1y5hA1 HIS 46 HE1 -0.04 -0.04 -0.03 -0.04 7.75 7.59 1y5hA1 GLY 47 H 0.00 0.25 0.16 -0.55 8.43 8.30 1y5hA1 GLY 47 HA2 -0.12 0.08 0.22 -0.51 4.01 3.68 1y5hA1 GLY 47 HA3 -0.05 0.39 0.37 -0.51 4.01 4.21 1y5hA1 LEU 49 HA 0.02 -0.10 0.26 -0.75 4.35 3.78 1y5hA1 LEU 49 HB2 0.01 -0.01 -0.04 -0.04 1.64 1.56 1y5hA1 LEU 49 HB3 0.02 -0.00 0.06 -0.04 1.64 1.68 1y5hA1 LEU 49 HG 0.03 0.08 -0.31 -0.04 1.64 1.40 1y5hA1 LEU 49 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 1y5hA1 LEU 49 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.75 1y5hA1 THR 50 H 0.04 0.03 0.16 -0.55 8.28 7.96 1y5hA1 THR 50 HA 0.04 0.43 1.19 -0.75 4.39 5.30 1y5hA1 THR 50 HB 0.04 0.01 0.27 -0.04 4.32 4.60 1y5hA1 THR 50 HG23 0.07 0.04 -0.00 -0.04 1.22 1.29 1y5hA1 ASP 51 H 0.04 0.57 0.31 -0.55 8.40 8.77 1y5hA1 ASP 51 HA 0.03 0.10 0.44 -0.75 4.63 4.45 1y5hA1 ASP 51 HB2 0.02 -0.01 0.05 -0.04 2.71 2.74 1y5hA1 ASP 51 HB3 0.03 0.14 0.14 -0.04 2.70 2.98 1y5hA1 ARG 52 H 0.03 0.17 -0.04 -0.55 8.46 8.07 1y5hA1 ARG 52 HA 0.02 0.09 0.42 -0.75 4.34 4.11 1y5hA1 ARG 52 HB2 0.02 0.05 0.11 -0.04 1.90 2.04 1y5hA1 ARG 52 HB3 0.03 0.04 0.05 -0.04 1.80 1.88 1y5hA1 ARG 52 HG2 0.02 -0.01 -0.11 -0.04 1.67 1.53 1y5hA1 ARG 52 HG3 0.02 -0.03 0.09 -0.04 1.67 1.71 1y5hA1 ARG 52 HD2 0.02 0.01 0.02 -0.04 3.22 3.22 1y5hA1 ARG 52 HD3 0.02 0.06 -0.00 -0.04 3.22 3.25 1y5hA1 ASP 53 H 0.03 0.11 -0.38 -0.55 8.40 7.62 1y5hA1 ASP 53 HA 0.03 0.05 0.37 -0.75 4.63 4.32 1y5hA1 ASP 53 HB2 0.03 0.25 0.16 -0.04 2.71 3.11 1y5hA1 ASP 53 HB3 0.03 0.03 -0.08 -0.04 2.70 2.64 1y5hA1 ILE 54 H 0.03 0.45 -0.23 -0.55 8.25 7.95 1y5hA1 ILE 54 HA 0.02 0.01 0.35 -0.75 4.18 3.80 1y5hA1 ILE 54 HB 0.02 0.22 0.13 -0.04 1.89 2.22 1y5hA1 ILE 54 HG12 0.02 -0.08 -0.04 -0.04 1.49 1.35 1y5hA1 ILE 54 HG13 0.03 0.15 -0.01 -0.04 1.21 1.34 1y5hA1 ILE 54 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 1y5hA1 ILE 54 HD13 0.03 0.01 -0.10 -0.04 0.88 0.77 1y5hA1 VAL 55 H 0.02 0.35 -0.25 -0.55 8.24 7.81 1y5hA1 VAL 55 HA 0.01 0.01 0.55 -0.75 4.13 3.95 1y5hA1 VAL 55 HB 0.01 0.07 0.19 -0.04 2.12 2.36 1y5hA1 VAL 55 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.84 1y5hA1 VAL 55 HG23 0.01 0.04 0.03 -0.04 0.95 0.98 1y5hA1 ILE 56 H 0.02 0.78 0.11 -0.55 8.25 8.61 1y5hA1 ILE 56 HA 0.01 0.08 0.54 -0.75 4.18 4.05 1y5hA1 ILE 56 HB 0.02 0.01 0.07 -0.04 1.89 1.95 1y5hA1 ILE 56 HG12 0.02 0.07 0.11 -0.04 1.49 1.64 1y5hA1 ILE 56 HG13 0.01 -0.01 0.00 -0.04 1.21 1.18 1y5hA1 ILE 56 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 1y5hA1 ILE 56 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 1y5hA1 LYS 57 H 0.02 0.48 0.11 -0.55 8.42 8.48 1y5hA1 LYS 57 HA 0.02 0.15 0.67 -0.75 4.32 4.40 1y5hA1 LYS 57 HB2 0.02 0.09 0.07 -0.04 1.87 2.02 1y5hA1 LYS 57 HB3 0.02 -0.00 0.08 -0.04 1.79 1.85 1y5hA1 LYS 57 HG2 0.02 0.03 -0.01 -0.04 1.46 1.46 1y5hA1 LYS 57 HG3 0.02 -0.09 0.01 -0.04 1.46 1.36 1y5hA1 LYS 57 HD2 0.03 -0.05 0.03 -0.04 1.69 1.67 1y5hA1 LYS 57 HD3 0.03 0.04 0.04 -0.04 1.68 1.75 1y5hA1 LYS 57 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 1y5hA1 LYS 57 HE3 0.03 -0.06 -0.01 -0.04 2.99 2.92 1y5hA1 GLY 58 H 0.02 0.14 -0.47 -0.55 8.43 7.56 1y5hA1 GLY 58 HA2 0.01 0.12 0.73 -0.51 4.01 4.36 1y5hA1 GLY 58 HA3 0.01 0.08 0.33 -0.51 4.01 3.93 1y5hA1 LEU 59 H 0.01 0.57 0.26 -0.55 8.37 8.66 1y5hA1 LEU 59 HA 0.01 0.12 0.40 -0.75 4.35 4.12 1y5hA1 LEU 59 HB2 0.01 0.12 0.26 -0.04 1.64 1.99 1y5hA1 LEU 59 HB3 0.01 -0.03 0.08 -0.04 1.64 1.65 1y5hA1 LEU 59 HG 0.01 0.11 0.09 -0.04 1.64 1.80 1y5hA1 LEU 59 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 1y5hA1 LEU 59 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 1y5hA1 ALA 60 H 0.01 0.60 -0.04 -0.55 8.40 8.42 1y5hA1 ALA 60 HA 0.01 0.02 0.49 -0.75 4.34 4.11 1y5hA1 ALA 60 HB3 0.01 0.04 0.15 -0.04 1.41 1.58 1y5hA1 ALA 61 H 0.01 0.25 -0.79 -0.55 8.40 7.33 1y5hA1 ALA 61 HA 0.01 0.14 0.76 -0.75 4.34 4.49 1y5hA1 ALA 61 HB3 0.01 0.04 0.01 -0.04 1.41 1.43 1y5hA1 GLY 62 H 0.01 0.35 -0.37 -0.55 8.43 7.87 1y5hA1 GLY 62 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 1y5hA1 GLY 62 HA3 0.01 0.02 0.39 -0.51 4.01 3.91 1y5hA1 LEU 63 H 0.01 0.44 -0.22 -0.55 8.37 8.06 1y5hA1 LEU 63 HA 0.01 0.09 0.67 -0.75 4.35 4.37 1y5hA1 LEU 63 HB2 0.01 -0.04 -0.09 -0.04 1.64 1.48 1y5hA1 LEU 63 HB3 0.01 -0.13 -0.01 -0.04 1.64 1.47 1y5hA1 LEU 63 HG 0.01 0.16 -0.09 -0.04 1.64 1.68 1y5hA1 LEU 63 HD13 0.02 -0.03 0.01 -0.04 0.93 0.89 1y5hA1 LEU 63 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1y5hA1 ASP 64 H 0.01 0.13 0.15 -0.55 8.40 8.15 1y5hA1 ASP 64 HA 0.01 0.24 0.67 -0.75 4.63 4.79 1y5hA1 ASP 64 HB2 0.01 0.14 0.10 -0.04 2.71 2.92 1y5hA1 ASP 64 HB3 0.01 -0.09 0.21 -0.04 2.70 2.79 1y5hA1 PRO 65 HA 0.01 0.10 0.42 -0.51 4.44 4.46 1y5hA1 PRO 65 HB2 0.00 -0.03 -0.02 -0.04 2.28 2.18 1y5hA1 PRO 65 HB3 0.00 0.10 0.04 -0.04 2.02 2.13 1y5hA1 PRO 65 HG2 -0.00 -0.01 0.04 -0.04 2.03 2.02 1y5hA1 PRO 65 HG3 0.00 0.11 0.05 -0.04 2.03 2.15 1y5hA1 PRO 65 HD2 0.00 0.09 0.25 -0.04 3.68 3.98 1y5hA1 PRO 65 HD3 0.00 0.32 0.18 -0.04 3.65 4.11 1y5hA1 ASN 66 H 0.00 0.11 -0.38 -0.55 8.53 7.72 1y5hA1 ASN 66 HA -0.00 0.07 0.70 -0.75 4.76 4.77 1y5hA1 ASN 66 HB2 0.00 0.01 0.01 -0.04 2.88 2.86 1y5hA1 ASN 66 HB3 -0.00 0.05 0.10 -0.04 2.79 2.89 1y5hA1 ASN 66 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 1y5hA1 ASN 66 HD22 -0.00 0.02 0.00 -0.04 7.74 7.72 1y5hA1 THR 67 H 0.01 0.23 -0.16 -0.55 8.28 7.81 1y5hA1 THR 67 HA 0.01 0.23 0.95 -0.75 4.39 4.82 1y5hA1 THR 67 HB 0.01 0.02 0.05 -0.04 4.32 4.36 1y5hA1 THR 67 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.02 1y5hA1 ALA 68 H 0.01 0.53 0.23 -0.55 8.40 8.63 1y5hA1 ALA 68 HA 0.02 0.05 0.49 -0.75 4.34 4.15 1y5hA1 ALA 68 HB3 0.02 -0.02 0.01 -0.04 1.41 1.37 1y5hA1 THR 69 H 0.03 0.09 0.17 -0.55 8.28 8.01 1y5hA1 THR 69 HA 0.03 0.27 0.85 -0.75 4.39 4.78 1y5hA1 THR 69 HB 0.03 0.20 0.10 -0.04 4.32 4.61 1y5hA1 THR 69 HG23 0.07 0.03 -0.10 -0.04 1.22 1.19 1y5hA1 ALA 70 H 0.02 0.79 0.11 -0.55 8.40 8.77 1y5hA1 ALA 70 HA 0.02 0.02 0.30 -0.75 4.34 3.92 1y5hA1 ALA 70 HB3 0.01 0.04 -0.04 -0.04 1.41 1.38 1y5hA1 GLY 71 H -0.03 0.58 -0.01 -0.55 8.43 8.42 1y5hA1 GLY 71 HA2 -0.01 0.05 0.32 -0.51 4.01 3.86 1y5hA1 GLY 71 HA3 -0.04 0.06 0.26 -0.51 4.01 3.78 1y5hA1 GLU 72 H 0.01 0.13 -0.32 -0.55 8.60 7.88 1y5hA1 GLU 72 HA 0.02 0.05 0.32 -0.75 4.29 3.94 1y5hA1 LEU 73 H 0.02 0.26 -0.39 -0.55 8.37 7.72 1y5hA1 LEU 73 HA 0.02 0.19 0.77 -0.75 4.35 4.58 1y5hA1 LEU 73 HB2 0.02 0.07 0.01 -0.04 1.64 1.70 1y5hA1 LEU 73 HB3 0.02 -0.06 -0.09 -0.04 1.64 1.47 1y5hA1 LEU 73 HG 0.02 0.07 -0.17 -0.04 1.64 1.52 1y5hA1 LEU 73 HD13 0.02 0.00 -0.24 -0.04 0.93 0.67 1y5hA1 LEU 73 HD23 0.02 -0.02 -0.30 -0.04 0.89 0.55 1y5hA1 ALA 74 H 0.01 0.57 0.04 -0.55 8.40 8.47 1y5hA1 ALA 74 HA 0.01 0.06 0.49 -0.75 4.34 4.14 1y5hA1 ALA 74 HB3 -0.00 -0.04 -0.10 -0.04 1.41 1.23 1y5hA1 ARG 75 H 0.02 0.47 -0.28 -0.55 8.46 8.12 1y5hA1 ARG 75 HA 0.01 0.27 0.37 -0.75 4.34 4.23 1y5hA1 ARG 75 HB2 0.02 0.07 -0.01 -0.04 1.90 1.93 1y5hA1 ARG 75 HB3 0.00 -0.05 0.07 -0.04 1.80 1.78 1y5hA1 ARG 75 HG2 0.00 0.00 0.02 -0.04 1.67 1.66 1y5hA1 ARG 75 HG3 0.06 -0.01 -0.00 -0.04 1.67 1.68 1y5hA1 ARG 75 HD2 0.03 0.04 -0.09 -0.04 3.22 3.16 1y5hA1 ARG 75 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.12 1y5hA1 ASP 76 H 0.02 0.27 -0.71 -0.55 8.40 7.43 1y5hA1 ASP 76 HA 0.03 0.09 0.63 -0.75 4.63 4.62 1y5hA1 ASP 76 HB2 0.04 0.10 0.04 -0.04 2.71 2.85 1y5hA1 ASP 76 HB3 0.04 -0.06 0.10 -0.04 2.70 2.73 1y5hA1 SER 77 H 0.02 0.53 -0.17 -0.55 8.46 8.28 1y5hA1 SER 77 HA 0.12 0.19 0.99 -0.75 4.49 5.03 1y5hA1 SER 77 HB2 0.02 0.00 0.30 -0.04 3.95 4.23 1y5hA1 SER 77 HB3 0.26 -0.01 0.10 -0.04 3.93 4.24 1y5hA1 ILE 78 H 0.03 0.22 -0.08 -0.55 8.25 7.88 1y5hA1 ILE 78 HA -0.18 0.16 1.11 -0.75 4.18 4.52 1y5hA1 ILE 78 HB -0.01 0.17 -0.07 -0.04 1.89 1.94 1y5hA1 ILE 78 HG12 0.12 -0.07 -0.34 -0.04 1.49 1.16 1y5hA1 ILE 78 HG13 0.06 -0.01 -0.21 -0.04 1.21 1.01 1y5hA1 ILE 78 HG23 0.02 -0.01 0.07 -0.04 0.93 0.97 1y5hA1 ILE 78 HD13 0.08 0.00 -0.11 -0.04 0.88 0.81 1y5hA1 TYR 79 H -0.56 0.37 0.18 -0.55 8.29 7.73 1y5hA1 TYR 79 HA -0.28 0.11 0.66 -0.75 4.56 4.30 1y5hA1 TYR 79 HB2 -0.39 -0.01 0.04 -0.04 3.06 2.66 1y5hA1 TYR 79 HB3 -1.08 0.07 -0.06 -0.04 2.98 1.87 1y5hA1 TYR 79 HD2 -0.28 -0.03 -0.28 -0.04 7.15 6.52 1y5hA1 TYR 79 HE2 -0.05 0.07 -0.01 -0.04 6.85 6.83 1y5hA1 TYR 80 H -0.20 0.33 0.21 -0.55 8.29 8.09 1y5hA1 TYR 80 HA 0.04 0.17 0.46 -0.75 4.56 4.48 1y5hA1 TYR 80 HB2 -0.01 0.02 -0.00 -0.04 3.06 3.03 1y5hA1 TYR 80 HB3 -0.06 0.16 -0.08 -0.04 2.98 2.96 1y5hA1 TYR 80 HD2 -0.02 0.02 -0.52 -0.04 7.15 6.59 1y5hA1 TYR 80 HE2 0.00 -0.01 -0.17 -0.04 6.85 6.63 1y5hA1 VAL 81 H 0.21 0.62 0.31 -0.55 8.24 8.84 1y5hA1 VAL 81 HA 0.11 0.13 0.87 -0.75 4.13 4.50 1y5hA1 VAL 81 HB 0.06 -0.06 0.10 -0.04 2.12 2.18 1y5hA1 VAL 81 HG13 0.06 0.01 -0.19 -0.04 0.97 0.81 1y5hA1 VAL 81 HG23 0.07 0.04 -0.15 -0.04 0.95 0.87 1y5hA1 ASP 82 H 0.09 0.12 0.19 -0.55 8.40 8.25 1y5hA1 ASP 82 HA 0.05 0.24 0.67 -0.75 4.63 4.84 1y5hA1 ASP 82 HB2 0.07 0.07 0.13 -0.04 2.71 2.94 1y5hA1 ASP 82 HB3 0.04 -0.02 0.13 -0.04 2.70 2.82 1y5hA1 ALA 83 H -0.00 0.41 0.32 -0.55 8.40 8.57 1y5hA1 ALA 83 HA 0.01 0.10 0.33 -0.75 4.34 4.02 1y5hA1 ALA 83 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1y5hA1 ASN 84 H 0.01 0.01 -0.36 -0.55 8.53 7.64 1y5hA1 ASN 84 HA 0.00 0.17 0.74 -0.75 4.76 4.92 1y5hA1 ASN 84 HB2 0.00 -0.05 0.03 -0.04 2.88 2.82 1y5hA1 ASN 84 HB3 0.00 0.05 0.12 -0.04 2.79 2.92 1y5hA1 ASN 84 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.99 1y5hA1 ASN 84 HD22 -0.00 -0.00 0.00 -0.04 7.74 7.70 1y5hA1 ALA 85 H 0.02 0.50 -0.29 -0.55 8.40 8.08 1y5hA1 ALA 85 HA 0.02 -0.01 0.46 -0.75 4.34 4.06 1y5hA1 ALA 85 HB3 0.03 -0.02 0.12 -0.04 1.41 1.50 1y5hA1 SER 86 H 0.01 -0.00 0.22 -0.55 8.46 8.14 1y5hA1 SER 86 HA 0.01 0.44 0.71 -0.75 4.49 4.89 1y5hA1 SER 86 HB2 0.01 0.04 0.21 -0.04 3.95 4.17 1y5hA1 SER 86 HB3 0.01 0.08 0.17 -0.04 3.93 4.14 1y5hA1 ILE 87 H 0.01 0.28 0.16 -0.55 8.25 8.15 1y5hA1 ILE 87 HA 0.02 0.12 0.32 -0.75 4.18 3.88 1y5hA1 ILE 87 HB 0.01 -0.07 0.12 -0.04 1.89 1.91 1y5hA1 ILE 87 HG12 0.03 0.01 -0.05 -0.04 1.49 1.43 1y5hA1 ILE 87 HG13 0.02 0.03 -0.01 -0.04 1.21 1.22 1y5hA1 ILE 87 HG23 0.02 0.01 -0.15 -0.04 0.93 0.77 1y5hA1 ILE 87 HD13 0.03 0.03 0.01 -0.04 0.88 0.90 1y5hA1 GLN 88 H 0.01 0.02 -0.12 -0.55 8.47 7.84 1y5hA1 GLN 88 HA 0.01 0.11 0.36 -0.75 4.36 4.08 1y5hA1 GLN 88 HB2 0.01 -0.09 0.05 -0.04 2.15 2.07 1y5hA1 GLN 88 HB3 0.00 0.03 -0.03 -0.04 2.02 1.98 1y5hA1 GLN 88 HG2 0.00 0.01 0.01 -0.04 2.40 2.39 1y5hA1 GLN 88 HG3 0.00 0.05 0.01 -0.04 2.39 2.42 1y5hA1 GLN 88 HE21 0.00 0.03 0.03 -0.04 6.97 6.99 1y5hA1 GLN 88 HE22 0.00 0.00 0.01 -0.04 7.69 7.67 1y5hA1 GLU 89 H 0.01 -0.02 -0.41 -0.55 8.60 7.64 1y5hA1 GLU 89 HA 0.01 0.03 0.25 -0.75 4.29 3.83 1y5hA1 LEU 91 HA 0.00 -0.08 0.28 -0.75 4.35 3.80 1y5hA1 LEU 91 HB2 0.00 0.05 0.06 -0.04 1.64 1.71 1y5hA1 LEU 91 HB3 -0.00 -0.07 -0.01 -0.04 1.64 1.52 1y5hA1 LEU 91 HG 0.01 0.18 0.07 -0.04 1.64 1.86 1y5hA1 LEU 91 HD13 0.00 -0.04 -0.07 -0.04 0.93 0.79 1y5hA1 LEU 91 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1y5hA1 ASN 92 H 0.00 0.47 -1.18 -0.55 8.53 7.28 1y5hA1 ASN 92 HA -0.01 -0.04 0.40 -0.75 4.76 4.36 1y5hA1 ASN 92 HB2 0.00 0.13 0.18 -0.04 2.88 3.15 1y5hA1 ASN 92 HB3 -0.01 -0.11 0.00 -0.04 2.79 2.63 1y5hA1 ASN 92 HD21 -0.00 -0.10 -0.14 -0.04 7.03 6.74 1y5hA1 ASN 92 HD22 -0.00 -0.09 -0.07 -0.04 7.74 7.54 1y5hA1 VAL 93 H 0.02 0.52 0.15 -0.55 8.24 8.38 1y5hA1 VAL 93 HA 0.07 -0.00 0.30 -0.75 4.13 3.74 1y5hA1 VAL 93 HB 0.04 0.08 -0.06 -0.04 2.12 2.13 1y5hA1 VAL 93 HG13 0.08 -0.02 -0.05 -0.04 0.97 0.94 1y5hA1 VAL 93 HG23 0.03 0.04 0.02 -0.04 0.95 1.01 1y5hA1 GLU 95 HA -0.03 -0.12 0.35 -0.75 4.29 3.74 1y5hA1 GLU 96 H -0.07 0.67 -0.40 -0.55 8.60 8.26 1y5hA1 GLU 96 HA -0.13 -0.03 0.42 -0.75 4.29 3.79 1y5hA1 HIS 97 H -0.09 0.60 0.17 -0.55 8.41 8.55 1y5hA1 HIS 97 HA -0.13 0.13 0.70 -0.75 4.63 4.58 1y5hA1 HIS 97 HB2 -0.51 0.08 0.01 -0.04 3.26 2.79 1y5hA1 HIS 97 HB3 -0.53 -0.05 0.04 -0.04 3.20 2.61 1y5hA1 HIS 97 HD2 -0.15 0.12 0.07 -0.04 6.97 6.97 1y5hA1 HIS 97 HE1 0.05 0.01 -0.03 -0.04 7.75 7.73 1y5hA1 GLN 98 H -0.07 0.27 -0.40 -0.55 8.47 7.73 1y5hA1 GLN 98 HA -0.04 0.05 0.26 -0.75 4.36 3.88 1y5hA1 GLN 98 HB2 -0.03 0.16 -0.17 -0.04 2.15 2.07 1y5hA1 GLN 98 HB3 -0.02 -0.11 0.20 -0.04 2.02 2.05 1y5hA1 GLN 98 HG2 -0.05 0.19 -0.13 -0.04 2.40 2.37 1y5hA1 GLN 98 HG3 -0.03 -0.08 -0.04 -0.04 2.39 2.20 1y5hA1 GLN 98 HE21 -0.03 -0.11 0.04 -0.04 6.97 6.83 1y5hA1 GLN 98 HE22 -0.04 0.50 0.13 -0.04 7.69 8.24 1y5hA1 VAL 99 H -0.07 0.20 -0.20 -0.55 8.24 7.63 1y5hA1 VAL 99 HA -0.01 0.17 0.89 -0.75 4.13 4.42 1y5hA1 VAL 99 HB 0.01 -0.12 0.04 -0.04 2.12 2.00 1y5hA1 VAL 99 HG13 -0.07 0.06 -0.24 -0.04 0.97 0.68 1y5hA1 VAL 99 HG23 -0.28 -0.01 -0.25 -0.04 0.95 0.37 1y5hA1 ARG 100 H 0.02 0.13 0.12 -0.55 8.46 8.18 1y5hA1 ARG 101 H 0.05 0.19 -0.02 -0.55 8.46 8.13 1y5hA1 ARG 101 HA 0.05 0.28 0.81 -0.75 4.34 4.72 1y5hA1 ARG 101 HB2 0.04 0.08 -0.11 -0.04 1.90 1.88 1y5hA1 ARG 101 HB3 0.04 -0.07 -0.17 -0.04 1.80 1.56 1y5hA1 ARG 101 HG2 0.06 -0.15 -0.08 -0.04 1.67 1.47 1y5hA1 ARG 101 HG3 0.08 0.07 -0.28 -0.04 1.67 1.50 1y5hA1 ARG 101 HD2 0.04 0.03 -0.11 -0.04 3.22 3.14 1y5hA1 ARG 101 HD3 0.02 0.06 -0.17 -0.04 3.22 3.10 1y5hA1 VAL 102 H 0.07 0.68 0.25 -0.55 8.24 8.69 1y5hA1 VAL 102 HA 0.23 0.22 0.82 -0.75 4.13 4.64 1y5hA1 VAL 102 HB 0.09 -0.02 -0.09 -0.04 2.12 2.06 1y5hA1 VAL 102 HG13 0.17 0.06 -0.22 -0.04 0.97 0.94 1y5hA1 VAL 102 HG23 0.10 -0.02 -0.40 -0.04 0.95 0.58 1y5hA1 PRO 103 HA 0.01 0.18 0.70 -0.51 4.44 4.82 1y5hA1 PRO 103 HB2 0.01 -0.05 0.01 -0.04 2.28 2.22 1y5hA1 PRO 103 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 1y5hA1 PRO 103 HG2 -0.13 0.12 0.14 -0.04 2.03 2.12 1y5hA1 PRO 103 HG3 -0.07 0.03 0.01 -0.04 2.03 1.97 1y5hA1 PRO 103 HD2 0.08 0.16 0.22 -0.04 3.68 4.10 1y5hA1 PRO 103 HD3 0.07 0.16 0.17 -0.04 3.65 4.01 1y5hA1 VAL 104 H 0.00 0.72 0.37 -0.55 8.24 8.77 1y5hA1 VAL 104 HA 0.05 0.26 0.91 -0.75 4.13 4.59 1y5hA1 VAL 104 HB -0.00 -0.08 -0.06 -0.04 2.12 1.95 1y5hA1 VAL 104 HG13 0.01 0.00 -0.32 -0.04 0.97 0.62 1y5hA1 VAL 104 HG23 0.03 0.04 -0.34 -0.04 0.95 0.63 1y5hA1 ILE 105 H 0.01 0.64 0.29 -0.55 8.25 8.63 1y5hA1 ILE 105 HA -0.10 0.36 0.96 -0.75 4.18 4.65 1y5hA1 ILE 105 HB -0.23 -0.04 -0.08 -0.04 1.89 1.49 1y5hA1 ILE 105 HG12 -0.22 0.01 -0.38 -0.04 1.49 0.86 1y5hA1 ILE 105 HG13 -0.91 0.02 -0.22 -0.04 1.21 0.07 1y5hA1 ILE 105 HG23 -0.24 -0.02 -0.30 -0.04 0.93 0.33 1y5hA1 ILE 105 HD13 -0.17 0.04 -0.34 -0.04 0.88 0.37 1y5hA1 SER 106 H -0.09 0.72 0.15 -0.55 8.46 8.70 1y5hA1 SER 106 HA -0.07 -0.02 0.73 -0.75 4.49 4.38 1y5hA1 SER 106 HB2 -0.04 0.00 -0.13 -0.04 3.95 3.75 1y5hA1 SER 106 HB3 -0.04 0.11 0.09 -0.04 3.93 4.05 1y5hA1 GLU 107 H -0.15 0.13 0.12 -0.55 8.60 8.16 1y5hA1 GLU 107 HA -0.22 0.04 0.34 -0.75 4.29 3.70 1y5hA1 HIS 108 H -0.29 -0.00 -0.18 -0.55 8.41 7.39 1y5hA1 HIS 108 HA -0.13 -0.01 0.22 -0.75 4.63 3.96 1y5hA1 HIS 108 HB2 -0.04 0.32 0.14 -0.04 3.26 3.64 1y5hA1 HIS 108 HB3 -0.06 -0.01 0.15 -0.04 3.20 3.24 1y5hA1 HIS 108 HD2 -0.02 0.07 -0.17 -0.04 6.97 6.80 1y5hA1 HIS 108 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.68 1y5hA1 ARG 109 H -0.05 0.23 -0.71 -0.55 8.46 7.38 1y5hA1 ARG 109 HA -0.03 0.38 1.02 -0.75 4.34 4.96 1y5hA1 LEU 110 H -0.05 0.54 0.30 -0.55 8.37 8.61 1y5hA1 LEU 110 HA -0.07 0.12 0.61 -0.75 4.35 4.26 1y5hA1 LEU 110 HB2 -0.06 -0.03 0.08 -0.04 1.64 1.58 1y5hA1 LEU 110 HB3 -0.05 -0.03 0.15 -0.04 1.64 1.67 1y5hA1 LEU 110 HG -0.05 -0.02 -0.20 -0.04 1.64 1.33 1y5hA1 LEU 110 HD13 -0.05 0.05 0.07 -0.04 0.93 0.97 1y5hA1 LEU 110 HD23 -0.06 -0.01 -0.17 -0.04 0.89 0.62 1y5hA1 VAL 111 H -0.04 0.58 0.44 -0.55 8.24 8.67 1y5hA1 VAL 111 HA -0.03 0.19 0.99 -0.75 4.13 4.52 1y5hA1 VAL 111 HB -0.02 -0.04 0.10 -0.04 2.12 2.11 1y5hA1 VAL 111 HG13 -0.03 0.03 -0.12 -0.04 0.97 0.80 1y5hA1 VAL 111 HG23 -0.03 0.02 -0.23 -0.04 0.95 0.68 1y5hA1 GLY 112 H -0.03 0.22 0.31 -0.55 8.43 8.39 1y5hA1 GLY 112 HA2 -0.03 0.06 0.46 -0.51 4.01 3.99 1y5hA1 GLY 112 HA3 -0.02 0.14 0.40 -0.51 4.01 4.02 1y5hA1 ILE 113 H -0.01 0.68 0.26 -0.55 8.25 8.63 1y5hA1 ILE 113 HA 0.01 0.12 0.91 -0.75 4.18 4.47 1y5hA1 ILE 113 HB -0.02 0.04 0.06 -0.04 1.89 1.93 1y5hA1 ILE 113 HG12 -0.03 -0.08 -0.40 -0.04 1.49 0.93 1y5hA1 ILE 113 HG13 -0.03 0.02 -0.12 -0.04 1.21 1.04 1y5hA1 ILE 113 HG23 0.01 -0.02 -0.32 -0.04 0.93 0.56 1y5hA1 ILE 113 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 1y5hA1 VAL 114 H 0.03 0.65 0.22 -0.55 8.24 8.59 1y5hA1 VAL 114 HA 0.03 0.29 0.86 -0.75 4.13 4.56 1y5hA1 VAL 114 HB 0.04 -0.04 -0.01 -0.04 2.12 2.07 1y5hA1 VAL 114 HG13 0.04 0.02 -0.17 -0.04 0.97 0.82 1y5hA1 VAL 114 HG23 0.03 -0.01 -0.26 -0.04 0.95 0.67 1y5hA1 THR 115 H 0.03 0.19 0.16 -0.55 8.28 8.11 1y5hA1 THR 115 HA 0.03 0.31 1.16 -0.75 4.39 5.14 1y5hA1 THR 115 HB 0.02 0.02 0.20 -0.04 4.32 4.52 1y5hA1 THR 115 HG23 0.02 0.04 -0.08 -0.04 1.22 1.16 1y5hA1 GLU 116 H 0.02 0.64 0.35 -0.55 8.60 9.06 1y5hA1 GLU 116 HA 0.01 0.12 0.43 -0.75 4.29 4.10 1y5hA1 GLU 116 HB2 0.01 0.12 0.22 -0.04 2.09 2.40 1y5hA1 GLU 116 HB3 0.00 -0.06 0.12 -0.04 1.99 2.01 1y5hA1 GLU 116 HG2 -0.00 -0.06 -0.01 -0.04 2.34 2.23 1y5hA1 GLU 116 HG3 0.00 0.05 0.08 -0.04 2.34 2.44 1y5hA1 ALA 117 H 0.01 0.10 -0.11 -0.55 8.40 7.86 1y5hA1 ALA 117 HA -0.02 0.08 0.41 -0.75 4.34 4.06 1y5hA1 ALA 117 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1y5hA1 ASP 118 H 0.01 0.08 -0.33 -0.55 8.40 7.61 1y5hA1 ASP 118 HA -0.01 0.06 0.44 -0.75 4.63 4.36 1y5hA1 ASP 118 HB2 0.05 0.13 0.18 -0.04 2.71 3.03 1y5hA1 ASP 118 HB3 0.13 0.17 0.07 -0.04 2.70 3.03 1y5hA1 ILE 119 H 0.02 0.32 -0.25 -0.55 8.25 7.79 1y5hA1 ILE 119 HA 0.05 0.06 0.34 -0.75 4.18 3.88 1y5hA1 ILE 119 HB 0.01 0.14 0.15 -0.04 1.89 2.15 1y5hA1 ILE 119 HG12 0.04 -0.03 -0.06 -0.04 1.49 1.40 1y5hA1 ILE 119 HG13 0.03 0.08 -0.02 -0.04 1.21 1.26 1y5hA1 ILE 119 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 1y5hA1 ILE 119 HD13 0.02 -0.00 -0.06 -0.04 0.88 0.79 1y5hA1 ALA 120 H -0.02 0.40 -0.12 -0.55 8.40 8.11 1y5hA1 ALA 120 HA -0.02 0.01 0.38 -0.75 4.34 3.95 1y5hA1 ALA 120 HB3 -0.03 0.00 0.09 -0.04 1.41 1.44 1y5hA1 ARG 121 H -0.15 0.44 -0.27 -0.55 8.46 7.93 1y5hA1 ARG 121 HA -0.16 -0.01 0.46 -0.75 4.34 3.88 1y5hA1 ARG 121 HB2 -0.68 0.15 0.13 -0.04 1.90 1.45 1y5hA1 ARG 121 HB3 -0.50 -0.07 0.06 -0.04 1.80 1.25 1y5hA1 ARG 121 HG2 -0.13 -0.09 0.03 -0.04 1.67 1.45 1y5hA1 ARG 121 HG3 -0.13 0.16 0.10 -0.04 1.67 1.76 1y5hA1 ARG 121 HD2 -0.12 0.00 -0.07 -0.04 3.22 2.99 1y5hA1 ARG 121 HD3 -0.11 -0.03 -0.00 -0.04 3.22 3.04 1y5hA1 HIS 122 H -0.13 0.38 -0.32 -0.55 8.41 7.80 1y5hA1 HIS 122 HA 0.00 0.18 0.98 -0.75 4.63 5.05 1y5hA1 HIS 122 HB2 0.00 0.03 0.09 -0.04 3.26 3.35 1y5hA1 HIS 122 HB3 0.00 -0.06 0.11 -0.04 3.20 3.21 1y5hA1 HIS 122 HD2 0.00 0.06 0.04 -0.04 6.97 7.03 1y5hA1 HIS 122 HE1 0.00 -0.06 -0.03 -0.04 7.75 7.62 1y5hA1 LEU 123 H 0.01 0.24 -0.24 -0.55 8.37 7.83 1y5hA1 LEU 123 HA 0.03 0.07 0.53 -0.75 4.35 4.23 1y5hA1 LEU 123 HB2 0.00 0.03 0.11 -0.04 1.64 1.75 1y5hA1 LEU 123 HB3 0.01 -0.10 -0.02 -0.04 1.64 1.49 1y5hA1 LEU 123 HG -0.00 0.21 0.07 -0.04 1.64 1.88 1y5hA1 LEU 123 HD13 -0.00 -0.04 -0.00 -0.04 0.93 0.85 1y5hA1 LEU 123 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 1y5hA1 PRO 124 HA 0.02 0.08 0.26 -0.51 4.44 4.29 1y5hA1 PRO 124 HB2 0.02 0.04 0.04 -0.04 2.28 2.34 1y5hA1 PRO 124 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 1y5hA1 PRO 124 HG2 0.01 0.04 0.04 -0.04 2.03 2.07 1y5hA1 PRO 124 HG3 0.01 0.00 0.00 -0.04 2.03 2.00 1y5hA1 PRO 124 HD2 0.02 0.19 0.02 -0.04 3.68 3.87 1y5hA1 PRO 124 HD3 0.01 0.08 0.12 -0.04 3.65 3.82