============================================================================= 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. HIS 22 0.900 23.249 60.940 14.186 -99.200 -91.000 TRP 54 1.040 12.087 63.881 18.236 -99.200 -91.000 TRP6 54 1.020 13.953 64.335 16.847 -99.200 -91.000 HIS 56 0.900 7.517 70.418 24.113 -99.200 -91.000 HIS 74 0.900 27.467 76.723 22.822 -99.200 -91.000 HIS 94 0.900 27.858 70.368 24.379 -99.200 -91.000 HIS 99 0.900 33.727 74.433 29.478 -99.200 -91.000 PHE 104 1.000 30.889 81.189 19.355 -99.200 -91.000 HIS 107 0.900 29.984 82.091 28.826 -99.200 -91.000 TYR 109 0.840 20.770 80.819 27.062 -99.200 -91.000 TYR 126 0.840 26.692 61.449 21.886 -99.200 -91.000 TYR 132 0.840 24.609 59.734 36.424 -99.200 -91.000 HIS 136 0.900 23.595 57.623 39.579 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h0sA1 GLU 2 HA -0.00 -0.10 0.23 -0.75 4.29 3.66 1h0sA1 GLU 2 HB2 0.00 0.02 0.11 -0.04 2.09 2.18 1h0sA1 GLU 2 HB3 0.00 0.08 0.05 -0.04 1.99 2.08 1h0sA1 GLU 2 HG2 -0.00 -0.24 0.15 -0.04 2.34 2.21 1h0sA1 GLU 2 HG3 0.00 0.04 0.08 -0.04 2.34 2.42 1h0sA1 LEU 3 H -0.00 0.03 0.13 -0.55 8.37 7.98 1h0sA1 LEU 3 HA -0.01 0.25 0.51 -0.75 4.35 4.35 1h0sA1 LEU 3 HB2 -0.01 -0.06 0.13 -0.04 1.64 1.66 1h0sA1 LEU 3 HB3 -0.01 -0.11 -0.08 -0.04 1.64 1.40 1h0sA1 LEU 3 HG -0.01 0.29 0.09 -0.04 1.64 1.97 1h0sA1 LEU 3 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.88 1h0sA1 LEU 3 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 1h0sA1 ILE 4 H -0.00 0.06 -0.09 -0.55 8.25 7.67 1h0sA1 ILE 4 HA -0.01 0.23 0.49 -0.75 4.18 4.14 1h0sA1 ILE 4 HB -0.00 0.03 0.08 -0.04 1.89 1.95 1h0sA1 ILE 4 HG12 -0.01 0.01 -0.07 -0.04 1.49 1.38 1h0sA1 ILE 4 HG13 -0.01 -0.10 0.01 -0.04 1.21 1.07 1h0sA1 ILE 4 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.66 1h0sA1 ILE 4 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.81 1h0sA1 VAL 5 H -0.02 0.59 0.38 -0.55 8.24 8.64 1h0sA1 VAL 5 HA -0.00 0.26 0.74 -0.75 4.13 4.37 1h0sA1 VAL 5 HB -0.01 -0.12 -0.01 -0.04 2.12 1.94 1h0sA1 VAL 5 HG13 -0.00 -0.03 -0.29 -0.04 0.97 0.61 1h0sA1 VAL 5 HG23 0.00 0.05 -0.22 -0.04 0.95 0.74 1h0sA1 ASN 6 H -0.01 0.67 0.19 -0.55 8.53 8.84 1h0sA1 ASN 6 HA -0.07 0.14 0.89 -0.75 4.76 4.97 1h0sA1 ASN 6 HB2 -0.01 0.11 0.17 -0.04 2.88 3.11 1h0sA1 ASN 6 HB3 -0.05 -0.08 -0.03 -0.04 2.79 2.59 1h0sA1 ASN 6 HD21 -0.00 -0.02 -0.10 -0.04 7.03 6.87 1h0sA1 ASN 6 HD22 0.00 0.25 -0.09 -0.04 7.74 7.86 1h0sA1 VAL 7 H -0.09 0.75 0.31 -0.55 8.24 8.66 1h0sA1 VAL 7 HA -0.03 0.26 1.05 -0.75 4.13 4.64 1h0sA1 VAL 7 HB -0.06 -0.10 0.08 -0.04 2.12 2.01 1h0sA1 VAL 7 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.73 1h0sA1 VAL 7 HG23 -0.04 0.02 -0.20 -0.04 0.95 0.68 1h0sA1 ILE 8 H -0.00 0.76 0.33 -0.55 8.25 8.79 1h0sA1 ILE 8 HA -0.03 0.22 1.04 -0.75 4.18 4.66 1h0sA1 ILE 8 HB 0.06 0.01 0.07 -0.04 1.89 1.98 1h0sA1 ILE 8 HG12 -0.07 -0.01 -0.15 -0.04 1.49 1.23 1h0sA1 ILE 8 HG13 -0.05 -0.04 -0.52 -0.04 1.21 0.57 1h0sA1 ILE 8 HG23 0.24 -0.03 -0.19 -0.04 0.93 0.91 1h0sA1 ILE 8 HD13 0.12 0.02 -0.21 -0.04 0.88 0.77 1h0sA1 ASN 9 H 0.07 0.78 0.44 -0.55 8.53 9.28 1h0sA1 ASN 9 HA 0.07 0.26 1.08 -0.75 4.76 5.42 1h0sA1 ASN 9 HB2 0.14 0.02 0.18 -0.04 2.88 3.19 1h0sA1 ASN 9 HB3 0.10 -0.06 0.04 -0.04 2.79 2.83 1h0sA1 ASN 9 HD21 0.01 -0.00 -0.11 -0.04 7.03 6.89 1h0sA1 ASN 9 HD22 0.68 -0.01 -0.10 -0.04 7.74 8.26 1h0sA1 GLY 10 H 0.07 0.56 0.29 -0.55 8.43 8.81 1h0sA1 GLY 10 HA2 0.08 0.23 0.67 -0.51 4.01 4.48 1h0sA1 GLY 10 HA3 0.05 0.05 0.29 -0.51 4.01 3.89 1h0sA1 PRO 11 HA 0.02 -0.05 0.34 -0.51 4.44 4.24 1h0sA1 PRO 11 HB2 0.03 -0.11 0.18 -0.04 2.28 2.34 1h0sA1 PRO 11 HB3 0.01 0.09 0.18 -0.04 2.02 2.27 1h0sA1 PRO 11 HG2 0.01 -0.01 0.14 -0.04 2.03 2.14 1h0sA1 PRO 11 HG3 0.00 0.16 0.12 -0.04 2.03 2.27 1h0sA1 PRO 11 HD2 0.03 0.27 0.25 -0.04 3.68 4.19 1h0sA1 PRO 11 HD3 0.02 0.16 0.19 -0.04 3.65 3.98 1h0sA1 ASN 12 H 0.01 0.12 0.16 -0.55 8.53 8.28 1h0sA1 ASN 12 HA 0.02 0.04 0.34 -0.75 4.76 4.40 1h0sA1 ASN 12 HB2 0.04 0.19 0.09 -0.04 2.88 3.15 1h0sA1 ASN 12 HB3 0.03 0.02 0.15 -0.04 2.79 2.95 1h0sA1 ASN 12 HD21 0.03 0.05 -0.04 -0.04 7.03 7.02 1h0sA1 ASN 12 HD22 0.04 0.01 -0.13 -0.04 7.74 7.62 1h0sA1 LEU 13 H 0.03 0.48 -0.42 -0.55 8.37 7.92 1h0sA1 LEU 13 HA 0.06 0.08 0.44 -0.75 4.35 4.18 1h0sA1 LEU 13 HB2 0.05 0.20 -0.00 -0.04 1.64 1.84 1h0sA1 LEU 13 HB3 0.13 -0.01 0.06 -0.04 1.64 1.79 1h0sA1 LEU 13 HG 0.06 0.00 -0.11 -0.04 1.64 1.56 1h0sA1 LEU 13 HD13 0.08 -0.01 0.00 -0.04 0.93 0.96 1h0sA1 LEU 13 HD23 0.08 -0.01 0.01 -0.04 0.89 0.93 1h0sA1 GLY 14 H -0.04 0.05 -0.25 -0.55 8.43 7.64 1h0sA1 GLY 14 HA2 -0.15 0.09 0.54 -0.51 4.01 3.98 1h0sA1 GLY 14 HA3 -0.08 0.04 0.24 -0.51 4.01 3.70 1h0sA1 ARG 15 H 0.02 0.36 -0.53 -0.55 8.46 7.75 1h0sA1 ARG 15 HA 0.02 0.18 0.47 -0.75 4.34 4.25 1h0sA1 ARG 15 HB2 0.02 0.18 0.06 -0.04 1.90 2.12 1h0sA1 ARG 15 HB3 0.02 -0.03 0.09 -0.04 1.80 1.84 1h0sA1 ARG 15 HG2 0.01 -0.19 -0.08 -0.04 1.67 1.37 1h0sA1 ARG 15 HG3 0.02 0.00 0.03 -0.04 1.67 1.67 1h0sA1 ARG 15 HD2 0.01 0.06 -0.13 -0.04 3.22 3.11 1h0sA1 ARG 15 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.11 1h0sA1 LEU 16 H 0.06 0.23 -0.35 -0.55 8.37 7.77 1h0sA1 LEU 16 HA 0.04 -0.06 0.36 -0.75 4.35 3.94 1h0sA1 LEU 16 HB2 0.10 -0.13 0.04 -0.04 1.64 1.60 1h0sA1 LEU 16 HB3 0.05 0.35 -0.00 -0.04 1.64 1.99 1h0sA1 LEU 16 HG 0.09 0.04 0.11 -0.04 1.64 1.84 1h0sA1 LEU 16 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.94 1h0sA1 LEU 16 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 1h0sA1 GLY 17 H 0.03 0.04 0.07 -0.55 8.43 8.02 1h0sA1 GLY 17 HA2 0.02 0.09 0.12 -0.51 4.01 3.73 1h0sA1 GLY 17 HA3 0.02 0.11 0.22 -0.51 4.01 3.85 1h0sA1 ARG 18 H 0.02 0.18 -0.05 -0.55 8.46 8.05 1h0sA1 ARG 18 HA 0.01 0.11 -0.08 -0.75 4.34 3.64 1h0sA1 ARG 18 HB2 0.01 -0.03 0.02 -0.04 1.90 1.87 1h0sA1 ARG 18 HB3 0.01 0.01 0.20 -0.04 1.80 1.98 1h0sA1 ARG 18 HG2 0.01 -0.02 0.02 -0.04 1.67 1.65 1h0sA1 ARG 18 HG3 0.02 0.19 -0.44 -0.04 1.67 1.39 1h0sA1 ARG 18 HD2 0.02 0.17 -0.09 -0.04 3.22 3.28 1h0sA1 ARG 18 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.10 1h0sA1 ARG 19 H 0.02 0.08 0.13 -0.55 8.46 8.14 1h0sA1 ARG 19 HA 0.02 0.12 0.31 -0.75 4.34 4.03 1h0sA1 ARG 19 HB2 0.03 -0.08 0.01 -0.04 1.90 1.82 1h0sA1 ARG 19 HB3 0.02 0.01 0.04 -0.04 1.80 1.83 1h0sA1 ARG 19 HG2 0.02 0.02 0.02 -0.04 1.67 1.69 1h0sA1 ARG 19 HG3 0.03 0.07 -0.08 -0.04 1.67 1.64 1h0sA1 ARG 19 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 1h0sA1 ARG 19 HD3 0.03 0.16 -0.03 -0.04 3.22 3.34 1h0sA1 GLY 26 HA2 0.01 0.05 0.22 -0.51 4.01 3.77 1h0sA1 GLY 26 HA3 0.01 -0.01 0.15 -0.51 4.01 3.64 1h0sA1 THR 27 H 0.01 0.11 0.08 -0.55 8.28 7.93 1h0sA1 THR 27 HA 0.00 0.03 0.44 -0.75 4.39 4.11 1h0sA1 THR 27 HB 0.00 -0.06 0.11 -0.04 4.32 4.33 1h0sA1 THR 27 HG23 -0.02 0.04 -0.13 -0.04 1.22 1.06 1h0sA1 THR 28 H 0.01 0.08 0.19 -0.55 8.28 8.01 1h0sA1 THR 28 HA 0.04 0.40 0.36 -0.75 4.39 4.43 1h0sA1 THR 28 HB 0.04 -0.03 0.16 -0.04 4.32 4.46 1h0sA1 THR 28 HG23 0.02 0.08 0.08 -0.04 1.22 1.36 1h0sA1 HIS 29 H 0.13 0.34 0.13 -0.55 8.41 8.46 1h0sA1 HIS 29 HA -0.00 0.09 0.60 -0.75 4.63 4.56 1h0sA1 HIS 29 HB2 0.01 0.15 0.19 -0.04 3.26 3.57 1h0sA1 HIS 29 HB3 0.01 0.02 0.11 -0.04 3.20 3.29 1h0sA1 HIS 29 HD2 0.00 0.07 -0.06 -0.04 6.97 6.93 1h0sA1 HIS 29 HE1 -0.03 0.05 -0.23 -0.04 7.75 7.49 1h0sA1 ASP 30 H 0.08 0.17 -0.05 -0.55 8.40 8.06 1h0sA1 ASP 30 HA 0.02 0.10 0.49 -0.75 4.63 4.49 1h0sA1 ASP 30 HB2 0.03 -0.04 0.09 -0.04 2.71 2.75 1h0sA1 ASP 30 HB3 0.01 0.07 -0.02 -0.04 2.70 2.73 1h0sA1 GLU 31 H -0.01 0.05 -0.37 -0.55 8.60 7.72 1h0sA1 GLU 31 HA -0.02 0.09 0.40 -0.75 4.29 4.00 1h0sA1 GLU 31 HB2 -0.01 0.00 0.10 -0.04 2.09 2.14 1h0sA1 GLU 31 HB3 -0.02 0.05 0.10 -0.04 1.99 2.09 1h0sA1 GLU 31 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 1h0sA1 GLU 31 HG3 -0.02 -0.00 -0.11 -0.04 2.34 2.16 1h0sA1 LEU 32 H -0.09 0.51 -0.16 -0.55 8.37 8.08 1h0sA1 LEU 32 HA -0.07 -0.01 0.41 -0.75 4.35 3.93 1h0sA1 LEU 32 HB2 -0.10 -0.01 0.03 -0.04 1.64 1.52 1h0sA1 LEU 32 HB3 -0.31 0.11 0.16 -0.04 1.64 1.57 1h0sA1 LEU 32 HG -0.19 0.04 -0.28 -0.04 1.64 1.17 1h0sA1 LEU 32 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.85 1h0sA1 LEU 32 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.60 1h0sA1 VAL 33 H -0.22 0.60 -0.14 -0.55 8.24 7.93 1h0sA1 VAL 33 HA -0.12 -0.01 0.46 -0.75 4.13 3.71 1h0sA1 VAL 33 HB -0.06 0.12 0.17 -0.04 2.12 2.31 1h0sA1 VAL 33 HG13 -0.04 -0.01 -0.06 -0.04 0.97 0.82 1h0sA1 VAL 33 HG23 -0.15 0.03 -0.01 -0.04 0.95 0.79 1h0sA1 ALA 34 H -0.05 0.52 -0.14 -0.55 8.40 8.19 1h0sA1 ALA 34 HA -0.03 0.02 0.43 -0.75 4.34 4.00 1h0sA1 ALA 34 HB3 -0.02 0.02 0.09 -0.04 1.41 1.45 1h0sA1 LEU 35 H -0.04 0.60 -0.08 -0.55 8.37 8.31 1h0sA1 LEU 35 HA -0.02 0.03 0.49 -0.75 4.35 4.09 1h0sA1 LEU 35 HB2 -0.04 0.09 0.16 -0.04 1.64 1.81 1h0sA1 LEU 35 HB3 -0.02 -0.05 -0.02 -0.04 1.64 1.50 1h0sA1 LEU 35 HG -0.03 0.10 0.05 -0.04 1.64 1.72 1h0sA1 LEU 35 HD13 -0.02 -0.04 -0.09 -0.04 0.93 0.74 1h0sA1 LEU 35 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.83 1h0sA1 ILE 36 H -0.04 0.61 -0.14 -0.55 8.25 8.12 1h0sA1 ILE 36 HA -0.02 -0.00 0.42 -0.75 4.18 3.82 1h0sA1 ILE 36 HB -0.05 0.12 0.16 -0.04 1.89 2.08 1h0sA1 ILE 36 HG12 -0.01 -0.05 -0.10 -0.04 1.49 1.29 1h0sA1 ILE 36 HG13 -0.02 0.05 0.01 -0.04 1.21 1.21 1h0sA1 ILE 36 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.67 1h0sA1 ILE 36 HD13 0.04 -0.03 -0.12 -0.04 0.88 0.73 1h0sA1 GLU 37 H -0.03 0.64 -0.05 -0.55 8.60 8.61 1h0sA1 GLU 37 HA -0.03 -0.01 0.41 -0.75 4.29 3.91 1h0sA1 GLU 37 HB2 -0.03 0.08 0.19 -0.04 2.09 2.30 1h0sA1 GLU 37 HB3 -0.02 -0.02 0.05 -0.04 1.99 1.96 1h0sA1 GLU 37 HG2 -0.03 0.04 0.10 -0.04 2.34 2.41 1h0sA1 GLU 37 HG3 -0.04 0.04 0.09 -0.04 2.34 2.39 1h0sA1 ARG 38 H -0.02 0.50 -0.19 -0.55 8.46 8.19 1h0sA1 ARG 38 HA -0.01 0.02 0.40 -0.75 4.34 4.00 1h0sA1 ARG 38 HB2 -0.01 0.06 0.15 -0.04 1.90 2.05 1h0sA1 ARG 38 HB3 -0.01 0.08 0.14 -0.04 1.80 1.97 1h0sA1 ARG 38 HG2 -0.01 0.00 -0.13 -0.04 1.67 1.49 1h0sA1 ARG 38 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 1h0sA1 ARG 38 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1h0sA1 ARG 38 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1h0sA1 GLU 39 H -0.02 0.47 -0.15 -0.55 8.60 8.36 1h0sA1 GLU 39 HA -0.01 0.01 0.40 -0.75 4.29 3.94 1h0sA1 GLU 39 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 1h0sA1 GLU 39 HB3 -0.01 0.06 0.15 -0.04 1.99 2.14 1h0sA1 GLU 39 HG2 -0.01 -0.05 0.00 -0.04 2.34 2.24 1h0sA1 GLU 39 HG3 -0.00 0.04 -0.11 -0.04 2.34 2.23 1h0sA1 ALA 40 H -0.02 0.61 -0.15 -0.55 8.40 8.30 1h0sA1 ALA 40 HA -0.01 0.01 0.25 -0.75 4.34 3.84 1h0sA1 ALA 40 HB3 -0.02 0.01 -0.03 -0.04 1.41 1.33 1h0sA1 ALA 41 H -0.01 0.49 -0.11 -0.55 8.40 8.21 1h0sA1 ALA 41 HA -0.01 0.11 0.39 -0.75 4.34 4.08 1h0sA1 ALA 41 HB3 -0.01 0.00 0.13 -0.04 1.41 1.49 1h0sA1 GLU 42 H -0.01 0.45 -0.15 -0.55 8.60 8.35 1h0sA1 GLU 42 HA -0.01 -0.02 0.48 -0.75 4.29 3.99 1h0sA1 GLU 42 HB2 -0.01 0.05 0.18 -0.04 2.09 2.27 1h0sA1 GLU 42 HB3 -0.01 0.18 0.12 -0.04 1.99 2.24 1h0sA1 GLU 42 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.27 1h0sA1 GLU 42 HG3 -0.00 0.00 0.09 -0.04 2.34 2.38 1h0sA1 LEU 43 H -0.01 0.40 -0.32 -0.55 8.37 7.89 1h0sA1 LEU 43 HA -0.00 0.07 0.63 -0.75 4.35 4.29 1h0sA1 LEU 43 HB2 -0.00 0.03 0.03 -0.04 1.64 1.65 1h0sA1 LEU 43 HB3 -0.00 -0.02 0.07 -0.04 1.64 1.65 1h0sA1 LEU 43 HG -0.00 0.07 -0.07 -0.04 1.64 1.60 1h0sA1 LEU 43 HD13 0.01 -0.02 -0.27 -0.04 0.93 0.60 1h0sA1 LEU 43 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1h0sA1 GLY 44 H -0.01 0.33 -0.33 -0.55 8.43 7.88 1h0sA1 GLY 44 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 1h0sA1 GLY 44 HA3 -0.01 0.04 0.50 -0.51 4.01 4.03 1h0sA1 LEU 45 H -0.01 0.53 0.00 -0.55 8.37 8.34 1h0sA1 LEU 45 HA -0.01 0.22 0.81 -0.75 4.35 4.62 1h0sA1 LEU 45 HB2 -0.01 -0.18 -0.07 -0.04 1.64 1.34 1h0sA1 LEU 45 HB3 -0.01 0.04 -0.01 -0.04 1.64 1.63 1h0sA1 LEU 45 HG -0.00 0.00 -0.27 -0.04 1.64 1.32 1h0sA1 LEU 45 HD13 0.00 -0.05 -0.11 -0.04 0.93 0.73 1h0sA1 LEU 45 HD23 -0.00 0.04 -0.12 -0.04 0.89 0.77 1h0sA1 LYS 46 H -0.01 0.84 0.18 -0.55 8.42 8.87 1h0sA1 LYS 46 HA -0.02 0.12 0.80 -0.75 4.32 4.46 1h0sA1 LYS 46 HB2 -0.01 0.03 -0.10 -0.04 1.87 1.74 1h0sA1 LYS 46 HB3 -0.02 -0.06 -0.03 -0.04 1.79 1.65 1h0sA1 LYS 46 HG2 -0.02 0.03 -0.32 -0.04 1.46 1.11 1h0sA1 LYS 46 HG3 -0.02 0.00 -0.00 -0.04 1.46 1.40 1h0sA1 LYS 46 HD2 -0.01 0.00 -0.06 -0.04 1.69 1.58 1h0sA1 LYS 46 HD3 -0.02 -0.02 -0.10 -0.04 1.68 1.50 1h0sA1 LYS 46 HE2 -0.02 -0.02 -0.10 -0.04 2.99 2.80 1h0sA1 LYS 46 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.88 1h0sA1 ALA 47 H -0.02 0.15 0.08 -0.55 8.40 8.05 1h0sA1 ALA 47 HA -0.03 0.38 0.99 -0.75 4.34 4.93 1h0sA1 ALA 47 HB3 -0.03 -0.02 -0.08 -0.04 1.41 1.24 1h0sA1 VAL 48 H -0.06 0.70 0.34 -0.55 8.24 8.67 1h0sA1 VAL 48 HA -0.08 0.11 0.82 -0.75 4.13 4.22 1h0sA1 VAL 48 HB -0.10 -0.00 0.18 -0.04 2.12 2.16 1h0sA1 VAL 48 HG13 -0.15 -0.01 -0.12 -0.04 0.97 0.64 1h0sA1 VAL 48 HG23 -0.05 0.03 -0.16 -0.04 0.95 0.73 1h0sA1 VAL 49 H -0.10 0.21 0.10 -0.55 8.24 7.91 1h0sA1 VAL 49 HA -0.11 0.30 0.89 -0.75 4.13 4.46 1h0sA1 VAL 49 HB -0.06 -0.03 0.11 -0.04 2.12 2.09 1h0sA1 VAL 49 HG13 -0.04 -0.02 -0.13 -0.04 0.97 0.74 1h0sA1 VAL 49 HG23 -0.06 0.02 -0.13 -0.04 0.95 0.73 1h0sA1 ARG 50 H -0.19 0.71 0.45 -0.55 8.46 8.88 1h0sA1 ARG 50 HA -0.30 0.12 0.85 -0.75 4.34 4.26 1h0sA1 ARG 50 HB2 -0.92 0.03 0.06 -0.04 1.90 1.03 1h0sA1 ARG 50 HB3 -2.23 -0.04 -0.03 -0.04 1.80 -0.54 1h0sA1 ARG 50 HG2 -0.53 0.00 -0.59 -0.04 1.67 0.52 1h0sA1 ARG 50 HG3 -1.24 0.00 -0.14 -0.04 1.67 0.25 1h0sA1 ARG 50 HD2 -0.82 -0.05 -0.03 -0.04 3.22 2.28 1h0sA1 ARG 50 HD3 -0.38 0.06 0.02 -0.04 3.22 2.88 1h0sA1 GLN 51 H -0.01 0.27 0.19 -0.55 8.47 8.37 1h0sA1 GLN 51 HA 0.13 0.37 0.95 -0.75 4.36 5.05 1h0sA1 GLN 51 HB2 -0.34 0.02 -0.14 -0.04 2.15 1.64 1h0sA1 GLN 51 HB3 -0.25 -0.03 0.03 -0.04 2.02 1.73 1h0sA1 GLN 51 HG2 -0.04 0.21 -0.07 -0.04 2.40 2.46 1h0sA1 GLN 51 HG3 -0.40 -0.07 -0.25 -0.04 2.39 1.63 1h0sA1 GLN 51 HE21 -0.01 -0.18 -0.36 -0.04 6.97 6.38 1h0sA1 GLN 51 HE22 0.00 0.52 -0.31 -0.04 7.69 7.85 1h0sA1 SER 52 H 0.19 0.71 0.30 -0.55 8.46 9.11 1h0sA1 SER 52 HA 0.08 0.12 0.56 -0.75 4.49 4.50 1h0sA1 SER 52 HB2 0.04 0.16 -0.11 -0.04 3.95 4.01 1h0sA1 SER 52 HB3 -0.05 0.05 -0.05 -0.04 3.93 3.84 1h0sA1 ASP 53 H -0.00 0.22 0.12 -0.55 8.40 8.20 1h0sA1 ASP 53 HA 0.00 0.09 0.69 -0.75 4.63 4.66 1h0sA1 ASP 53 HB2 -0.01 0.08 0.10 -0.04 2.71 2.84 1h0sA1 ASP 53 HB3 -0.01 0.05 0.19 -0.04 2.70 2.89 1h0sA1 SER 54 H -0.06 0.07 -0.18 -0.55 8.46 7.74 1h0sA1 SER 54 HA -0.06 0.18 0.72 -0.75 4.49 4.57 1h0sA1 SER 54 HB2 -0.08 0.12 0.05 -0.04 3.95 4.00 1h0sA1 SER 54 HB3 -0.15 0.02 0.15 -0.04 3.93 3.90 1h0sA1 GLU 55 H -0.06 0.27 0.19 -0.55 8.60 8.45 1h0sA1 GLU 55 HA -0.07 0.09 0.39 -0.75 4.29 3.95 1h0sA1 GLU 55 HB2 -0.04 0.05 0.14 -0.04 2.09 2.21 1h0sA1 GLU 55 HB3 -0.05 0.01 0.14 -0.04 1.99 2.04 1h0sA1 GLU 55 HG2 -0.06 0.03 -0.25 -0.04 2.34 2.02 1h0sA1 GLU 55 HG3 -0.05 -0.02 0.01 -0.04 2.34 2.24 1h0sA1 ALA 56 H -0.10 0.10 -0.13 -0.55 8.40 7.73 1h0sA1 ALA 56 HA -0.12 0.11 0.39 -0.75 4.34 3.97 1h0sA1 ALA 56 HB3 -0.09 0.03 0.02 -0.04 1.41 1.33 1h0sA1 GLN 57 H -0.23 0.04 -0.32 -0.55 8.47 7.41 1h0sA1 GLN 57 HA -0.49 0.12 0.52 -0.75 4.36 3.74 1h0sA1 GLN 57 HB2 -0.37 -0.02 0.08 -0.04 2.15 1.79 1h0sA1 GLN 57 HB3 -0.46 0.02 0.09 -0.04 2.02 1.63 1h0sA1 GLN 57 HG2 -0.73 -0.01 -0.03 -0.04 2.40 1.59 1h0sA1 GLN 57 HG3 -2.34 0.02 -0.25 -0.04 2.39 -0.22 1h0sA1 GLN 57 HE21 -0.58 0.07 -0.00 -0.04 6.97 6.41 1h0sA1 GLN 57 HE22 -1.93 -0.09 0.07 -0.04 7.69 5.70 1h0sA1 LEU 58 H -0.27 0.43 -0.13 -0.55 8.37 7.85 1h0sA1 LEU 58 HA -0.03 0.05 0.37 -0.75 4.35 3.98 1h0sA1 LEU 58 HB2 -0.07 0.07 0.08 -0.04 1.64 1.68 1h0sA1 LEU 58 HB3 0.03 0.00 -0.08 -0.04 1.64 1.55 1h0sA1 LEU 58 HG -0.08 0.09 -0.05 -0.04 1.64 1.55 1h0sA1 LEU 58 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 1h0sA1 LEU 58 HD23 0.23 0.02 -0.15 -0.04 0.89 0.95 1h0sA1 LEU 59 H -0.19 0.54 -0.14 -0.55 8.37 8.03 1h0sA1 LEU 59 HA -0.24 0.03 0.43 -0.75 4.35 3.81 1h0sA1 LEU 59 HB2 -0.21 0.08 0.11 -0.04 1.64 1.59 1h0sA1 LEU 59 HB3 -0.37 0.03 -0.02 -0.04 1.64 1.24 1h0sA1 LEU 59 HG -0.11 0.11 -0.02 -0.04 1.64 1.58 1h0sA1 LEU 59 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.70 1h0sA1 LEU 59 HD23 -0.08 -0.03 -0.18 -0.04 0.89 0.56 1h0sA1 ASP 60 H -0.31 0.40 -0.26 -0.55 8.40 7.68 1h0sA1 ASP 60 HA -0.12 0.04 0.40 -0.75 4.63 4.19 1h0sA1 ASP 60 HB2 -0.16 0.01 0.11 -0.04 2.71 2.64 1h0sA1 ASP 60 HB3 -0.36 0.06 0.13 -0.04 2.70 2.49 1h0sA1 TRP 61 H -0.22 0.47 -0.12 -0.55 7.97 7.55 1h0sA1 TRP 61 HA -0.01 0.04 0.48 -0.75 4.62 4.37 1h0sA1 TRP 61 HB2 -0.03 0.07 0.08 -0.04 3.23 3.30 1h0sA1 TRP 61 HB3 -0.01 0.00 -0.05 -0.04 3.23 3.12 1h0sA1 TRP 61 HD1 -0.00 0.02 -0.08 -0.04 7.22 7.12 1h0sA1 TRP 61 HE1 -0.00 0.00 -0.05 -0.04 10.20 10.11 1h0sA1 TRP 61 HE3 -0.02 0.02 -0.14 -0.04 7.59 7.40 1h0sA1 TRP 61 HZ2 -0.01 0.01 -0.04 -0.04 7.44 7.37 1h0sA1 TRP 61 HZ3 -0.02 -0.06 -0.41 -0.04 7.13 6.60 1h0sA1 TRP 61 HH2 -0.02 0.15 -0.23 -0.04 7.19 7.05 1h0sA1 ILE 62 H 0.05 0.47 -0.23 -0.55 8.25 7.99 1h0sA1 ILE 62 HA 0.09 0.06 0.41 -0.75 4.18 3.99 1h0sA1 ILE 62 HB -0.07 0.03 0.09 -0.04 1.89 1.90 1h0sA1 ILE 62 HG12 0.07 0.11 -0.02 -0.04 1.49 1.62 1h0sA1 ILE 62 HG13 0.02 -0.08 -0.10 -0.04 1.21 1.01 1h0sA1 ILE 62 HG23 0.05 0.01 -0.32 -0.04 0.93 0.63 1h0sA1 ILE 62 HD13 0.06 -0.00 -0.11 -0.04 0.88 0.79 1h0sA1 HIS 63 H -0.11 0.57 -0.09 -0.55 8.41 8.23 1h0sA1 HIS 63 HA 0.03 0.05 0.31 -0.75 4.63 4.27 1h0sA1 HIS 63 HB2 0.03 0.10 0.17 -0.04 3.26 3.52 1h0sA1 HIS 63 HB3 0.02 -0.04 0.05 -0.04 3.20 3.18 1h0sA1 HIS 63 HD2 -0.02 0.00 -0.06 -0.04 6.97 6.85 1h0sA1 HIS 63 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.64 1h0sA1 GLN 64 H 0.16 0.49 -0.24 -0.55 8.47 8.34 1h0sA1 GLN 64 HA 0.10 -0.00 0.37 -0.75 4.36 4.07 1h0sA1 GLN 64 HB2 0.16 0.12 0.11 -0.04 2.15 2.50 1h0sA1 GLN 64 HB3 0.10 -0.03 -0.03 -0.04 2.02 2.01 1h0sA1 GLN 64 HG2 0.11 -0.05 -0.00 -0.04 2.40 2.42 1h0sA1 GLN 64 HG3 0.15 0.22 0.05 -0.04 2.39 2.77 1h0sA1 GLN 64 HE21 0.30 -0.05 -0.08 -0.04 6.97 7.09 1h0sA1 GLN 64 HE22 0.17 -0.02 -0.15 -0.04 7.69 7.65 1h0sA1 ALA 65 H 0.10 0.46 -0.16 -0.55 8.40 8.25 1h0sA1 ALA 65 HA 0.04 -0.00 0.56 -0.75 4.34 4.19 1h0sA1 ALA 65 HB3 0.05 0.06 0.06 -0.04 1.41 1.54 1h0sA1 ALA 66 H 0.08 0.52 -0.18 -0.55 8.40 8.28 1h0sA1 ALA 66 HA 0.04 -0.01 0.55 -0.75 4.34 4.17 1h0sA1 ALA 66 HB3 0.07 0.04 0.03 -0.04 1.41 1.50 1h0sA1 ASP 67 H 0.06 0.51 -0.02 -0.55 8.40 8.40 1h0sA1 ASP 67 HA 0.02 0.03 0.31 -0.75 4.63 4.24 1h0sA1 ASP 67 HB2 0.05 0.07 0.17 -0.04 2.71 2.96 1h0sA1 ASP 67 HB3 0.03 -0.05 0.02 -0.04 2.70 2.66 1h0sA1 ALA 68 H 0.04 0.43 -0.28 -0.55 8.40 8.04 1h0sA1 ALA 68 HA 0.02 0.09 0.73 -0.75 4.34 4.43 1h0sA1 ALA 68 HB3 0.02 -0.03 0.08 -0.04 1.41 1.45 1h0sA1 ALA 69 H 0.03 0.35 -0.34 -0.55 8.40 7.89 1h0sA1 ALA 69 HA 0.02 -0.05 0.36 -0.75 4.34 3.91 1h0sA1 ALA 69 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1h0sA1 GLU 70 H 0.03 0.39 -0.02 -0.55 8.60 8.45 1h0sA1 GLU 70 HA 0.02 0.25 0.88 -0.75 4.29 4.69 1h0sA1 GLU 70 HB2 0.02 -0.13 0.05 -0.04 2.09 1.98 1h0sA1 GLU 70 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 1h0sA1 GLU 70 HG2 0.01 0.04 -0.04 -0.04 2.34 2.31 1h0sA1 GLU 70 HG3 0.01 0.13 -0.28 -0.04 2.34 2.17 1h0sA1 PRO 71 HA 0.03 0.21 0.46 -0.51 4.44 4.63 1h0sA1 PRO 71 HB2 0.03 -0.09 -0.06 -0.04 2.28 2.12 1h0sA1 PRO 71 HB3 0.04 0.04 0.12 -0.04 2.02 2.17 1h0sA1 PRO 71 HG2 0.01 -0.04 0.13 -0.04 2.03 2.10 1h0sA1 PRO 71 HG3 0.02 0.10 0.09 -0.04 2.03 2.19 1h0sA1 PRO 71 HD2 0.01 0.27 0.33 -0.04 3.68 4.25 1h0sA1 PRO 71 HD3 0.02 0.21 0.27 -0.04 3.65 4.11 1h0sA1 VAL 72 H 0.02 0.65 0.32 -0.55 8.24 8.68 1h0sA1 VAL 72 HA 0.00 0.23 1.00 -0.75 4.13 4.62 1h0sA1 VAL 72 HB 0.02 0.02 0.09 -0.04 2.12 2.21 1h0sA1 VAL 72 HG13 0.02 -0.06 -0.28 -0.04 0.97 0.61 1h0sA1 VAL 72 HG23 0.03 0.03 -0.20 -0.04 0.95 0.78 1h0sA1 ILE 73 H -0.01 0.80 0.37 -0.55 8.25 8.85 1h0sA1 ILE 73 HA -0.02 0.24 0.93 -0.75 4.18 4.57 1h0sA1 ILE 73 HB -0.03 -0.03 0.20 -0.04 1.89 1.99 1h0sA1 ILE 73 HG12 -0.01 0.00 -0.07 -0.04 1.49 1.38 1h0sA1 ILE 73 HG13 -0.00 0.05 -0.25 -0.04 1.21 0.97 1h0sA1 ILE 73 HG23 -0.05 -0.03 -0.13 -0.04 0.93 0.67 1h0sA1 ILE 73 HD13 -0.01 0.00 -0.18 -0.04 0.88 0.65 1h0sA1 LEU 74 H -0.04 0.70 0.30 -0.55 8.37 8.78 1h0sA1 LEU 74 HA 0.00 0.26 1.00 -0.75 4.35 4.86 1h0sA1 LEU 74 HB2 0.01 0.07 -0.17 -0.04 1.64 1.51 1h0sA1 LEU 74 HB3 -0.01 0.02 0.06 -0.04 1.64 1.67 1h0sA1 LEU 74 HG 0.00 -0.20 -0.27 -0.04 1.64 1.13 1h0sA1 LEU 74 HD13 0.05 0.05 -0.16 -0.04 0.93 0.82 1h0sA1 LEU 74 HD23 0.02 0.01 -0.12 -0.04 0.89 0.76 1h0sA1 ASN 75 H -0.00 0.67 0.30 -0.55 8.53 8.96 1h0sA1 ASN 75 HA -0.18 0.29 1.04 -0.75 4.76 5.16 1h0sA1 ASN 75 HB2 -0.12 0.05 0.09 -0.04 2.88 2.86 1h0sA1 ASN 75 HB3 0.02 -0.04 0.31 -0.04 2.79 3.03 1h0sA1 ASN 75 HD21 0.07 -0.17 0.07 -0.04 7.03 6.96 1h0sA1 ASN 75 HD22 -0.02 0.05 -0.02 -0.04 7.74 7.71 1h0sA1 ALA 76 H 0.03 0.28 0.01 -0.55 8.40 8.16 1h0sA1 ALA 76 HA 0.05 0.12 0.55 -0.75 4.34 4.30 1h0sA1 ALA 76 HB3 0.03 0.02 0.00 -0.04 1.41 1.42 1h0sA1 GLY 77 H 0.11 0.11 -0.36 -0.55 8.43 7.74 1h0sA1 GLY 77 HA2 0.09 0.07 0.30 -0.51 4.01 3.96 1h0sA1 GLY 77 HA3 0.06 0.18 0.46 -0.51 4.01 4.20 1h0sA1 GLY 78 H 0.06 0.22 0.22 -0.55 8.43 8.39 1h0sA1 GLY 78 HA2 0.19 0.10 0.34 -0.51 4.01 4.13 1h0sA1 GLY 78 HA3 0.09 0.07 0.36 -0.51 4.01 4.02 1h0sA1 LEU 79 H 0.02 0.32 -0.19 -0.55 8.37 7.97 1h0sA1 LEU 79 HA 0.03 0.03 0.48 -0.75 4.35 4.14 1h0sA1 LEU 79 HB2 0.01 0.19 0.10 -0.04 1.64 1.90 1h0sA1 LEU 79 HB3 0.00 -0.08 0.13 -0.04 1.64 1.66 1h0sA1 LEU 79 HG 0.01 -0.01 0.12 -0.04 1.64 1.72 1h0sA1 LEU 79 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1h0sA1 LEU 79 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 1h0sA1 THR 80 H -0.09 0.49 -0.48 -0.55 8.28 7.64 1h0sA1 THR 80 HA -0.02 -0.01 0.41 -0.75 4.39 4.01 1h0sA1 THR 80 HB -1.01 0.10 0.05 -0.04 4.32 3.41 1h0sA1 THR 80 HG23 -0.10 -0.00 -0.02 -0.04 1.22 1.05 1h0sA1 HIS 81 H -0.23 0.32 -0.29 -0.55 8.41 7.67 1h0sA1 HIS 81 HA 0.07 0.22 0.59 -0.75 4.63 4.76 1h0sA1 HIS 81 HB2 0.11 -0.00 0.03 -0.04 3.26 3.36 1h0sA1 HIS 81 HB3 0.14 0.14 0.15 -0.04 3.20 3.59 1h0sA1 HIS 81 HD2 0.10 -0.06 0.03 -0.04 6.97 7.00 1h0sA1 HIS 81 HE1 -0.26 0.08 0.00 -0.04 7.75 7.53 1h0sA1 THR 82 H 0.17 0.14 -0.24 -0.55 8.28 7.80 1h0sA1 THR 82 HA 0.29 0.30 1.07 -0.75 4.39 5.29 1h0sA1 THR 82 HB 0.06 -0.03 0.04 -0.04 4.32 4.35 1h0sA1 THR 82 HG23 0.09 0.02 -0.16 -0.04 1.22 1.14 1h0sA1 SER 83 H 0.09 0.50 0.16 -0.55 8.46 8.66 1h0sA1 SER 83 HA -0.10 0.13 0.70 -0.75 4.49 4.47 1h0sA1 SER 83 HB2 -0.02 0.01 0.11 -0.04 3.95 4.01 1h0sA1 SER 83 HB3 -0.01 0.14 0.23 -0.04 3.93 4.24 1h0sA1 VAL 84 H -0.30 0.30 0.23 -0.55 8.24 7.91 1h0sA1 VAL 84 HA -0.42 0.16 0.58 -0.75 4.13 3.69 1h0sA1 VAL 84 HB -0.19 -0.05 0.15 -0.04 2.12 1.99 1h0sA1 VAL 84 HG13 -0.11 0.02 -0.07 -0.04 0.97 0.78 1h0sA1 VAL 84 HG23 -0.46 0.05 0.02 -0.04 0.95 0.51 1h0sA1 ALA 85 H -0.11 0.08 -0.01 -0.55 8.40 7.82 1h0sA1 ALA 85 HA -0.04 0.14 0.37 -0.75 4.34 4.05 1h0sA1 ALA 85 HB3 -0.04 0.01 0.04 -0.04 1.41 1.38 1h0sA1 LEU 86 H -0.06 0.03 -0.37 -0.55 8.37 7.44 1h0sA1 LEU 86 HA -0.03 0.08 0.38 -0.75 4.35 4.02 1h0sA1 LEU 86 HB2 -0.03 -0.09 0.02 -0.04 1.64 1.51 1h0sA1 LEU 86 HB3 -0.01 0.11 0.02 -0.04 1.64 1.71 1h0sA1 LEU 86 HG 0.01 0.08 -0.23 -0.04 1.64 1.46 1h0sA1 LEU 86 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.79 1h0sA1 LEU 86 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 1h0sA1 ARG 87 H -0.03 0.28 -0.19 -0.55 8.46 7.97 1h0sA1 ARG 87 HA 0.03 0.03 0.39 -0.75 4.34 4.04 1h0sA1 ARG 87 HB2 0.06 -0.05 0.01 -0.04 1.90 1.88 1h0sA1 ARG 87 HB3 -0.04 0.07 0.15 -0.04 1.80 1.94 1h0sA1 ARG 87 HG2 0.04 -0.01 -0.36 -0.04 1.67 1.29 1h0sA1 ARG 87 HG3 0.08 0.13 -0.00 -0.04 1.67 1.83 1h0sA1 ARG 87 HD2 0.16 0.01 0.05 -0.04 3.22 3.39 1h0sA1 ARG 87 HD3 0.02 -0.07 -0.02 -0.04 3.22 3.11 1h0sA1 ASP 88 H -0.02 0.55 -0.16 -0.55 8.40 8.23 1h0sA1 ASP 88 HA 0.02 0.08 0.46 -0.75 4.63 4.43 1h0sA1 ASP 88 HB2 -0.00 0.03 0.10 -0.04 2.71 2.80 1h0sA1 ASP 88 HB3 0.01 -0.00 -0.03 -0.04 2.70 2.64 1h0sA1 ALA 89 H 0.02 0.40 -0.19 -0.55 8.40 8.08 1h0sA1 ALA 89 HA 0.12 0.06 0.47 -0.75 4.34 4.24 1h0sA1 ALA 89 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 1h0sA1 CYS 90 H 0.03 0.41 -0.22 -0.55 8.50 8.18 1h0sA1 CYS 90 HA 0.04 0.01 0.38 -0.75 4.58 4.25 1h0sA1 CYS 90 HB2 0.03 0.10 0.11 -0.04 2.97 3.17 1h0sA1 CYS 90 HB3 0.03 0.03 -0.00 -0.04 2.97 2.98 1h0sA1 ALA 91 H 0.03 0.33 -0.28 -0.55 8.40 7.94 1h0sA1 ALA 91 HA 0.03 0.10 0.45 -0.75 4.34 4.17 1h0sA1 ALA 91 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 1h0sA1 GLU 92 H 0.04 0.29 -0.47 -0.55 8.60 7.91 1h0sA1 GLU 92 HA 0.03 0.05 0.57 -0.75 4.29 4.18 1h0sA1 GLU 92 HB2 0.06 0.22 0.10 -0.04 2.09 2.43 1h0sA1 GLU 92 HB3 0.04 -0.06 -0.07 -0.04 1.99 1.86 1h0sA1 GLU 92 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 1h0sA1 GLU 92 HG3 0.02 -0.02 0.01 -0.04 2.34 2.32 1h0sA1 LEU 93 H 0.04 0.39 -0.28 -0.55 8.37 7.97 1h0sA1 LEU 93 HA 0.04 -0.07 0.45 -0.75 4.35 4.01 1h0sA1 LEU 93 HB2 0.03 0.12 0.07 -0.04 1.64 1.82 1h0sA1 LEU 93 HB3 0.03 0.05 -0.08 -0.04 1.64 1.60 1h0sA1 LEU 93 HG 0.05 -0.01 0.08 -0.04 1.64 1.72 1h0sA1 LEU 93 HD13 0.03 -0.03 -0.01 -0.04 0.93 0.89 1h0sA1 LEU 93 HD23 0.05 0.00 -0.12 -0.04 0.89 0.78 1h0sA1 SER 94 H 0.03 0.04 0.22 -0.55 8.46 8.20 1h0sA1 SER 94 HA 0.02 0.18 0.77 -0.75 4.49 4.71 1h0sA1 SER 94 HB2 0.02 -0.04 0.05 -0.04 3.95 3.95 1h0sA1 SER 94 HB3 0.02 0.01 0.07 -0.04 3.93 3.99 1h0sA1 ALA 95 H 0.03 -0.04 -0.05 -0.55 8.40 7.80 1h0sA1 ALA 95 HA 0.03 0.17 0.66 -0.75 4.34 4.45 1h0sA1 ALA 95 HB3 0.03 0.05 -0.26 -0.04 1.41 1.19 1h0sA1 PRO 96 HA 0.04 0.06 0.36 -0.51 4.44 4.39 1h0sA1 PRO 96 HB2 0.10 -0.05 -0.02 -0.04 2.28 2.27 1h0sA1 PRO 96 HB3 0.11 -0.01 0.05 -0.04 2.02 2.13 1h0sA1 PRO 96 HG2 0.09 0.09 0.05 -0.04 2.03 2.22 1h0sA1 PRO 96 HG3 0.08 0.07 0.07 -0.04 2.03 2.21 1h0sA1 PRO 96 HD2 0.05 0.08 0.17 -0.04 3.68 3.94 1h0sA1 PRO 96 HD3 0.05 0.19 0.22 -0.04 3.65 4.06 1h0sA1 LEU 97 H 0.02 0.15 0.25 -0.55 8.37 8.24 1h0sA1 LEU 97 HA 0.01 0.29 0.95 -0.75 4.35 4.84 1h0sA1 LEU 97 HB2 0.02 0.13 0.06 -0.04 1.64 1.81 1h0sA1 LEU 97 HB3 0.01 0.04 0.21 -0.04 1.64 1.86 1h0sA1 LEU 97 HG -0.00 -0.12 -0.31 -0.04 1.64 1.17 1h0sA1 LEU 97 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 1h0sA1 LEU 97 HD23 0.02 0.01 -0.16 -0.04 0.89 0.72 1h0sA1 ILE 98 H -0.01 0.70 0.33 -0.55 8.25 8.72 1h0sA1 ILE 98 HA -0.07 0.22 1.10 -0.75 4.18 4.68 1h0sA1 ILE 98 HB -0.04 -0.09 0.14 -0.04 1.89 1.86 1h0sA1 ILE 98 HG12 0.01 0.08 -0.17 -0.04 1.49 1.36 1h0sA1 ILE 98 HG13 0.00 0.03 -0.09 -0.04 1.21 1.12 1h0sA1 ILE 98 HG23 -0.11 -0.01 -0.18 -0.04 0.93 0.59 1h0sA1 ILE 98 HD13 -0.13 0.03 -0.26 -0.04 0.88 0.48 1h0sA1 GLU 99 H -0.05 0.64 0.33 -0.55 8.60 8.97 1h0sA1 GLU 99 HA -0.09 0.22 0.91 -0.75 4.29 4.57 1h0sA1 GLU 99 HB2 -0.02 0.03 0.03 -0.04 2.09 2.10 1h0sA1 GLU 99 HB3 -0.02 0.03 0.19 -0.04 1.99 2.14 1h0sA1 GLU 99 HG2 -0.15 -0.05 -0.29 -0.04 2.34 1.82 1h0sA1 GLU 99 HG3 -0.10 0.01 0.04 -0.04 2.34 2.25 1h0sA1 VAL 100 H -0.24 0.54 0.26 -0.55 8.24 8.25 1h0sA1 VAL 100 HA -0.14 0.34 1.04 -0.75 4.13 4.62 1h0sA1 VAL 100 HB -0.12 -0.06 -0.11 -0.04 2.12 1.79 1h0sA1 VAL 100 HG13 0.00 -0.05 -0.32 -0.04 0.97 0.56 1h0sA1 VAL 100 HG23 -0.04 0.02 -0.34 -0.04 0.95 0.56 1h0sA1 HIS 101 H -0.06 0.71 0.39 -0.55 8.41 8.91 1h0sA1 HIS 101 HA -0.01 0.02 0.63 -0.75 4.63 4.52 1h0sA1 HIS 101 HB2 -0.02 0.02 0.19 -0.04 3.26 3.41 1h0sA1 HIS 101 HB3 -0.01 -0.08 0.13 -0.04 3.20 3.20 1h0sA1 HIS 101 HD2 -0.02 0.05 -0.17 -0.04 6.97 6.78 1h0sA1 HIS 101 HE1 -0.07 -0.14 0.05 -0.04 7.75 7.55 1h0sA1 ILE 102 H 0.07 0.13 0.09 -0.55 8.25 7.99 1h0sA1 ILE 102 HA 0.03 0.17 0.40 -0.75 4.18 4.02 1h0sA1 ILE 102 HB 0.05 -0.03 0.12 -0.04 1.89 1.99 1h0sA1 ILE 102 HG12 0.04 0.02 -0.24 -0.04 1.49 1.28 1h0sA1 ILE 102 HG13 0.04 -0.02 -0.06 -0.04 1.21 1.13 1h0sA1 ILE 102 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 1h0sA1 ILE 102 HD13 0.05 0.02 -0.03 -0.04 0.88 0.88 1h0sA1 SER 103 H 0.05 0.05 -0.01 -0.55 8.46 8.00 1h0sA1 SER 103 HA 0.01 0.18 0.60 -0.75 4.49 4.53 1h0sA1 SER 103 HB2 -0.01 0.10 -0.01 -0.04 3.95 3.98 1h0sA1 SER 103 HB3 0.01 0.01 0.03 -0.04 3.93 3.94 1h0sA1 ASN 104 H -0.01 0.24 0.09 -0.55 8.53 8.31 1h0sA1 ASN 104 HA -0.00 0.10 0.53 -0.75 4.76 4.63 1h0sA1 ASN 104 HB2 0.01 0.10 0.11 -0.04 2.88 3.06 1h0sA1 ASN 104 HB3 -0.01 0.03 0.19 -0.04 2.79 2.96 1h0sA1 ASN 104 HD21 0.04 0.07 -0.08 -0.04 7.03 7.02 1h0sA1 ASN 104 HD22 0.02 0.05 -0.01 -0.04 7.74 7.76 1h0sA1 VAL 105 H -0.13 0.31 0.03 -0.55 8.24 7.90 1h0sA1 VAL 105 HA -0.19 0.00 0.23 -0.75 4.13 3.42 1h0sA1 VAL 105 HB -0.31 0.27 -0.01 -0.04 2.12 2.02 1h0sA1 VAL 105 HG13 -0.25 -0.01 -0.01 -0.04 0.97 0.66 1h0sA1 VAL 105 HG23 -0.54 0.01 -0.07 -0.04 0.95 0.30 1h0sA1 HIS 106 H -0.28 0.03 -0.40 -0.55 8.41 7.21 1h0sA1 HIS 106 HA -0.12 0.18 0.51 -0.75 4.63 4.45 1h0sA1 HIS 106 HB2 -0.05 -0.03 -0.06 -0.04 3.26 3.09 1h0sA1 HIS 106 HB3 -0.06 0.06 0.07 -0.04 3.20 3.23 1h0sA1 HIS 106 HD2 -0.02 -0.03 -0.05 -0.04 6.97 6.82 1h0sA1 HIS 106 HE1 -0.07 0.11 -0.06 -0.04 7.75 7.69 1h0sA1 ALA 107 H -0.06 0.40 -0.41 -0.55 8.40 7.79 1h0sA1 ALA 107 HA -0.02 0.25 0.93 -0.75 4.34 4.74 1h0sA1 ALA 107 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 1h0sA1 ARG 108 H -0.13 0.29 -0.36 -0.55 8.46 7.70 1h0sA1 ARG 108 HA -0.11 0.16 0.62 -0.75 4.34 4.26 1h0sA1 ARG 108 HB2 -0.21 0.13 0.07 -0.04 1.90 1.84 1h0sA1 ARG 108 HB3 -0.18 -0.17 0.14 -0.04 1.80 1.55 1h0sA1 ARG 108 HG2 -0.08 0.06 -0.17 -0.04 1.67 1.43 1h0sA1 ARG 108 HG3 -0.09 0.14 -0.23 -0.04 1.67 1.44 1h0sA1 ARG 108 HD2 -0.06 -0.08 -0.17 -0.04 3.22 2.87 1h0sA1 ARG 108 HD3 -0.11 -0.04 -0.18 -0.04 3.22 2.86 1h0sA1 GLU 109 H -0.30 0.05 0.11 -0.55 8.60 7.91 1h0sA1 GLU 109 HA -0.21 0.11 0.44 -0.75 4.29 3.88 1h0sA1 GLU 109 HB2 -1.27 -0.07 0.04 -0.04 2.09 0.75 1h0sA1 GLU 109 HB3 -0.55 -0.04 0.06 -0.04 1.99 1.42 1h0sA1 GLU 109 HG2 -0.08 0.04 0.05 -0.04 2.34 2.31 1h0sA1 GLU 109 HG3 -0.15 0.06 0.07 -0.04 2.34 2.28 1h0sA1 GLU 110 H -0.13 0.15 0.17 -0.55 8.60 8.23 1h0sA1 GLU 110 HA -0.12 0.17 0.34 -0.75 4.29 3.93 1h0sA1 GLU 110 HB2 -0.01 0.06 0.13 -0.04 2.09 2.23 1h0sA1 GLU 110 HB3 0.03 -0.05 0.13 -0.04 1.99 2.06 1h0sA1 GLU 110 HG2 0.08 0.01 -0.01 -0.04 2.34 2.38 1h0sA1 GLU 110 HG3 0.16 -0.00 -0.21 -0.04 2.34 2.25 1h0sA1 PHE 111 H -0.14 0.04 -0.20 -0.55 8.34 7.49 1h0sA1 PHE 111 HA 0.07 0.12 0.28 -0.75 4.62 4.34 1h0sA1 PHE 111 HB2 -0.02 0.07 0.08 -0.04 3.15 3.23 1h0sA1 PHE 111 HB3 -0.01 -0.00 0.08 -0.04 3.06 3.08 1h0sA1 PHE 111 HD2 -0.12 0.03 -0.16 -0.04 7.28 6.98 1h0sA1 PHE 111 HE2 -0.06 -0.00 -0.02 -0.04 7.38 7.25 1h0sA1 PHE 111 HZ -0.04 0.00 -0.01 -0.04 7.32 7.23 1h0sA1 ARG 112 H -0.68 0.37 -0.42 -0.55 8.46 7.18 1h0sA1 ARG 112 HA -1.11 0.09 0.53 -0.75 4.34 3.10 1h0sA1 ARG 112 HB2 -0.46 0.25 0.02 -0.04 1.90 1.67 1h0sA1 ARG 112 HB3 -0.41 -0.10 0.10 -0.04 1.80 1.34 1h0sA1 ARG 112 HG2 -0.47 -0.01 -0.02 -0.04 1.67 1.13 1h0sA1 ARG 112 HG3 -0.92 -0.07 -0.00 -0.04 1.67 0.64 1h0sA1 ARG 112 HD2 -0.24 0.01 0.01 -0.04 3.22 2.95 1h0sA1 ARG 112 HD3 -0.12 -0.05 -0.01 -0.04 3.22 3.00 1h0sA1 ARG 113 H -0.31 0.52 -0.34 -0.55 8.46 7.78 1h0sA1 ARG 113 HA -0.27 0.04 0.41 -0.75 4.34 3.77 1h0sA1 ARG 113 HB2 -0.48 0.09 0.02 -0.04 1.90 1.48 1h0sA1 ARG 113 HB3 -0.14 -0.06 0.10 -0.04 1.80 1.65 1h0sA1 ARG 113 HG2 -0.14 -0.01 -0.10 -0.04 1.67 1.37 1h0sA1 ARG 113 HG3 -0.22 0.08 -0.10 -0.04 1.67 1.39 1h0sA1 ARG 113 HD2 -0.08 -0.07 -0.02 -0.04 3.22 3.01 1h0sA1 ARG 113 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 1h0sA1 HIS 114 H -0.14 0.28 -0.50 -0.55 8.41 7.50 1h0sA1 HIS 114 HA 0.01 0.09 0.74 -0.75 4.63 4.72 1h0sA1 HIS 114 HB2 -0.02 0.06 0.09 -0.04 3.26 3.35 1h0sA1 HIS 114 HB3 -0.08 -0.01 0.01 -0.04 3.20 3.08 1h0sA1 HIS 114 HD2 -0.00 -0.00 -0.09 -0.04 6.97 6.83 1h0sA1 HIS 114 HE1 -0.00 -0.01 -0.06 -0.04 7.75 7.63 1h0sA1 SER 115 H 0.06 0.24 0.05 -0.55 8.46 8.27 1h0sA1 SER 115 HA 0.07 0.29 0.76 -0.75 4.49 4.85 1h0sA1 SER 115 HB2 0.07 0.09 -0.11 -0.04 3.95 3.96 1h0sA1 SER 115 HB3 0.07 0.04 0.06 -0.04 3.93 4.06 1h0sA1 TYR 116 H 0.13 0.60 0.22 -0.55 8.29 8.69 1h0sA1 TYR 116 HA 0.05 0.14 0.54 -0.75 4.56 4.53 1h0sA1 TYR 116 HB2 0.03 0.05 0.04 -0.04 3.06 3.13 1h0sA1 TYR 116 HB3 0.03 -0.02 0.02 -0.04 2.98 2.96 1h0sA1 TYR 116 HD2 0.04 -0.02 -0.26 -0.04 7.15 6.86 1h0sA1 TYR 116 HE2 0.03 0.06 -0.16 -0.04 6.85 6.75 1h0sA1 LEU 117 H 0.11 0.01 -0.18 -0.55 8.37 7.76 1h0sA1 LEU 117 HA 0.08 0.19 0.47 -0.75 4.35 4.34 1h0sA1 LEU 117 HB2 0.07 -0.04 -0.00 -0.04 1.64 1.63 1h0sA1 LEU 117 HB3 0.05 0.07 -0.06 -0.04 1.64 1.66 1h0sA1 LEU 117 HG 0.09 -0.04 -0.01 -0.04 1.64 1.64 1h0sA1 LEU 117 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 1h0sA1 LEU 117 HD23 0.05 0.02 -0.19 -0.04 0.89 0.73 1h0sA1 SER 118 H 0.07 0.03 -0.20 -0.55 8.46 7.81 1h0sA1 SER 118 HA 0.04 0.02 0.22 -0.75 4.49 4.02 1h0sA1 SER 118 HB2 0.06 0.09 0.03 -0.04 3.95 4.09 1h0sA1 SER 118 HB3 0.05 0.05 -0.02 -0.04 3.93 3.97 1h0sA1 PRO 119 HA 0.03 0.10 0.37 -0.51 4.44 4.43 1h0sA1 PRO 119 HB2 0.05 0.05 -0.06 -0.04 2.28 2.28 1h0sA1 PRO 119 HB3 0.04 0.00 0.06 -0.04 2.02 2.08 1h0sA1 PRO 119 HG2 0.05 0.02 0.00 -0.04 2.03 2.07 1h0sA1 PRO 119 HG3 0.04 -0.01 -0.00 -0.04 2.03 2.02 1h0sA1 PRO 119 HD2 0.07 0.20 -0.46 -0.04 3.68 3.45 1h0sA1 PRO 119 HD3 0.05 0.05 -0.02 -0.04 3.65 3.69 1h0sA1 ILE 120 H 0.04 0.26 -0.35 -0.55 8.25 7.65 1h0sA1 ILE 120 HA 0.03 0.20 0.81 -0.75 4.18 4.46 1h0sA1 ILE 120 HB 0.03 0.06 0.07 -0.04 1.89 2.01 1h0sA1 ILE 120 HG12 0.06 -0.02 0.06 -0.04 1.49 1.54 1h0sA1 ILE 120 HG13 0.04 0.09 -0.06 -0.04 1.21 1.24 1h0sA1 ILE 120 HG23 0.04 -0.03 -0.13 -0.04 0.93 0.77 1h0sA1 ILE 120 HD13 0.04 -0.05 -0.09 -0.04 0.88 0.74 1h0sA1 ALA 121 H 0.02 0.21 -0.14 -0.55 8.40 7.95 1h0sA1 ALA 121 HA 0.01 0.02 0.47 -0.75 4.34 4.08 1h0sA1 ALA 121 HB3 -0.00 -0.02 0.00 -0.04 1.41 1.35 1h0sA1 THR 122 H -0.02 0.34 0.39 -0.55 8.28 8.45 1h0sA1 THR 122 HA -0.02 0.10 0.65 -0.75 4.39 4.37 1h0sA1 THR 122 HB -0.07 -0.01 0.18 -0.04 4.32 4.38 1h0sA1 THR 122 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.06 1h0sA1 GLY 123 H -0.10 0.26 0.22 -0.55 8.43 8.27 1h0sA1 GLY 123 HA2 -0.07 0.19 0.42 -0.51 4.01 4.03 1h0sA1 GLY 123 HA3 -0.17 0.02 0.34 -0.51 4.01 3.69 1h0sA1 VAL 124 H -0.06 0.29 0.16 -0.55 8.24 8.08 1h0sA1 VAL 124 HA -0.04 0.30 0.95 -0.75 4.13 4.58 1h0sA1 VAL 124 HB 0.02 -0.00 0.04 -0.04 2.12 2.15 1h0sA1 VAL 124 HG13 0.08 -0.03 -0.19 -0.04 0.97 0.79 1h0sA1 VAL 124 HG23 0.01 0.01 -0.25 -0.04 0.95 0.68 1h0sA1 ILE 125 H -0.04 0.68 0.32 -0.55 8.25 8.66 1h0sA1 ILE 125 HA 0.00 0.17 0.88 -0.75 4.18 4.47 1h0sA1 ILE 125 HB -0.03 -0.04 0.12 -0.04 1.89 1.90 1h0sA1 ILE 125 HG12 -0.04 0.07 -0.07 -0.04 1.49 1.41 1h0sA1 ILE 125 HG13 -0.07 -0.05 -0.36 -0.04 1.21 0.69 1h0sA1 ILE 125 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.78 1h0sA1 ILE 125 HD13 -0.03 0.01 -0.12 -0.04 0.88 0.70 1h0sA1 VAL 126 H 0.04 0.30 0.15 -0.55 8.24 8.18 1h0sA1 VAL 126 HA 0.06 0.32 0.95 -0.75 4.13 4.71 1h0sA1 VAL 126 HB 0.07 0.04 0.17 -0.04 2.12 2.36 1h0sA1 VAL 126 HG13 0.15 0.01 -0.24 -0.04 0.97 0.85 1h0sA1 VAL 126 HG23 0.10 -0.00 -0.11 -0.04 0.95 0.90 1h0sA1 GLY 127 H 0.04 0.41 -0.30 -0.55 8.43 8.03 1h0sA1 GLY 127 HA2 0.02 -0.09 0.06 -0.51 4.01 3.49 1h0sA1 GLY 127 HA3 0.02 0.08 0.33 -0.51 4.01 3.94 1h0sA1 LEU 128 H 0.02 0.11 -0.42 -0.55 8.37 7.53 1h0sA1 LEU 128 HA 0.01 0.24 0.78 -0.75 4.35 4.63 1h0sA1 LEU 128 HB2 0.01 -0.05 -0.05 -0.04 1.64 1.51 1h0sA1 LEU 128 HB3 0.01 -0.01 0.07 -0.04 1.64 1.67 1h0sA1 LEU 128 HG 0.01 0.08 -0.18 -0.04 1.64 1.52 1h0sA1 LEU 128 HD13 0.01 0.01 -0.05 -0.04 0.93 0.85 1h0sA1 LEU 128 HD23 0.01 0.03 -0.15 -0.04 0.89 0.74 1h0sA1 GLY 129 H 0.01 0.37 -0.26 -0.55 8.43 8.00 1h0sA1 GLY 129 HA2 0.01 0.05 0.30 -0.51 4.01 3.86 1h0sA1 GLY 129 HA3 0.00 0.06 0.45 -0.51 4.01 4.01 1h0sA1 ILE 130 H -0.00 0.19 0.17 -0.55 8.25 8.05 1h0sA1 ILE 130 HA -0.06 0.05 0.53 -0.75 4.18 3.95 1h0sA1 ILE 130 HB -0.01 0.03 0.15 -0.04 1.89 2.01 1h0sA1 ILE 130 HG12 -0.03 0.02 0.03 -0.04 1.49 1.47 1h0sA1 ILE 130 HG13 0.01 -0.07 -0.02 -0.04 1.21 1.08 1h0sA1 ILE 130 HG23 -0.03 0.02 -0.08 -0.04 0.93 0.80 1h0sA1 ILE 130 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.82 1h0sA1 GLN 131 H -0.01 0.18 -0.16 -0.55 8.47 7.93 1h0sA1 GLN 131 HA -0.02 0.02 0.39 -0.75 4.36 4.00 1h0sA1 GLN 131 HB2 -0.01 -0.02 0.09 -0.04 2.15 2.17 1h0sA1 GLN 131 HB3 -0.00 0.15 -0.00 -0.04 2.02 2.13 1h0sA1 GLN 131 HG2 -0.00 -0.07 0.01 -0.04 2.40 2.30 1h0sA1 GLN 131 HG3 -0.01 -0.00 0.03 -0.04 2.39 2.36 1h0sA1 GLN 131 HE21 0.00 0.04 -0.03 -0.04 6.97 6.93 1h0sA1 GLN 131 HE22 0.00 -0.00 -0.05 -0.04 7.69 7.60 1h0sA1 GLY 132 H -0.00 0.39 -0.65 -0.55 8.43 7.62 1h0sA1 GLY 132 HA2 0.00 0.03 0.32 -0.51 4.01 3.86 1h0sA1 GLY 132 HA3 0.01 0.07 0.10 -0.51 4.01 3.68 1h0sA1 TYR 133 H 0.01 0.40 -0.28 -0.55 8.29 7.87 1h0sA1 TYR 133 HA -0.02 0.06 0.34 -0.75 4.56 4.18 1h0sA1 TYR 133 HB2 -0.02 0.13 0.06 -0.04 3.06 3.18 1h0sA1 TYR 133 HB3 -0.03 0.02 -0.15 -0.04 2.98 2.78 1h0sA1 TYR 133 HD2 -0.02 0.01 -0.05 -0.04 7.15 7.05 1h0sA1 TYR 133 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.70 1h0sA1 LEU 134 H -0.04 0.23 -0.17 -0.55 8.37 7.85 1h0sA1 LEU 134 HA -0.01 0.07 0.45 -0.75 4.35 4.10 1h0sA1 LEU 134 HB2 -0.01 0.10 0.07 -0.04 1.64 1.76 1h0sA1 LEU 134 HB3 -0.01 0.03 0.01 -0.04 1.64 1.64 1h0sA1 LEU 134 HG -0.02 -0.01 -0.02 -0.04 1.64 1.54 1h0sA1 LEU 134 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.82 1h0sA1 LEU 134 HD23 -0.02 -0.03 -0.16 -0.04 0.89 0.64 1h0sA1 LEU 135 H 0.00 0.51 -0.19 -0.55 8.37 8.15 1h0sA1 LEU 135 HA 0.02 0.07 0.48 -0.75 4.35 4.17 1h0sA1 LEU 135 HB2 0.01 0.07 0.07 -0.04 1.64 1.74 1h0sA1 LEU 135 HB3 0.02 0.00 -0.01 -0.04 1.64 1.61 1h0sA1 LEU 135 HG 0.00 0.13 -0.05 -0.04 1.64 1.68 1h0sA1 LEU 135 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 1h0sA1 LEU 135 HD23 0.01 0.00 -0.06 -0.04 0.89 0.81 1h0sA1 ALA 136 H 0.01 0.41 -0.25 -0.55 8.40 8.02 1h0sA1 ALA 136 HA 0.02 0.03 0.29 -0.75 4.34 3.93 1h0sA1 ALA 136 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 1h0sA1 LEU 137 H 0.01 0.43 -0.24 -0.55 8.37 8.03 1h0sA1 LEU 137 HA 0.03 0.04 0.25 -0.75 4.35 3.91 1h0sA1 LEU 137 HB2 0.01 0.12 0.11 -0.04 1.64 1.83 1h0sA1 LEU 137 HB3 0.01 0.03 -0.14 -0.04 1.64 1.50 1h0sA1 LEU 137 HG -0.01 0.04 -0.02 -0.04 1.64 1.61 1h0sA1 LEU 137 HD13 -0.01 -0.04 -0.07 -0.04 0.93 0.77 1h0sA1 LEU 137 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.73 1h0sA1 ARG 138 H 0.04 0.34 -0.38 -0.55 8.46 7.91 1h0sA1 ARG 138 HA 0.03 0.06 0.37 -0.75 4.34 4.04 1h0sA1 ARG 138 HB2 0.02 0.03 0.07 -0.04 1.90 1.98 1h0sA1 ARG 138 HB3 0.05 0.06 0.12 -0.04 1.80 1.98 1h0sA1 ARG 138 HG2 0.04 0.00 -0.11 -0.04 1.67 1.56 1h0sA1 ARG 138 HG3 0.02 0.02 0.04 -0.04 1.67 1.71 1h0sA1 ARG 138 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.14 1h0sA1 ARG 138 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1h0sA1 TYR 139 H 0.16 0.50 -0.16 -0.55 8.29 8.23 1h0sA1 TYR 139 HA 0.06 0.01 0.46 -0.75 4.56 4.34 1h0sA1 TYR 139 HB2 -0.03 -0.05 0.05 -0.04 3.06 2.99 1h0sA1 TYR 139 HB3 -0.04 0.13 0.11 -0.04 2.98 3.14 1h0sA1 TYR 139 HD2 -0.10 -0.00 -0.13 -0.04 7.15 6.88 1h0sA1 TYR 139 HE2 -0.33 0.00 -0.08 -0.04 6.85 6.40 1h0sA1 LEU 140 H 0.13 0.47 -0.22 -0.55 8.37 8.21 1h0sA1 LEU 140 HA -0.04 0.03 0.25 -0.75 4.35 3.83 1h0sA1 LEU 140 HB2 0.05 0.09 0.05 -0.04 1.64 1.79 1h0sA1 LEU 140 HB3 0.03 0.04 -0.06 -0.04 1.64 1.61 1h0sA1 LEU 140 HG 0.19 0.05 -0.03 -0.04 1.64 1.81 1h0sA1 LEU 140 HD13 0.04 -0.03 -0.19 -0.04 0.93 0.71 1h0sA1 LEU 140 HD23 0.13 -0.00 -0.09 -0.04 0.89 0.88 1h0sA1 ALA 141 H 0.01 0.40 -0.26 -0.55 8.40 8.00 1h0sA1 ALA 141 HA -0.01 0.11 0.45 -0.75 4.34 4.13 1h0sA1 ALA 141 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1h0sA1 GLU 142 H -0.02 0.48 -0.15 -0.55 8.60 8.37 1h0sA1 GLU 142 HA -0.06 0.07 0.62 -0.75 4.29 4.16 1h0sA1 GLU 142 HB2 0.01 0.09 0.13 -0.04 2.09 2.28 1h0sA1 GLU 142 HB3 -0.07 -0.08 0.13 -0.04 1.99 1.93 1h0sA1 GLU 142 HG2 0.00 0.11 0.06 -0.04 2.34 2.47 1h0sA1 GLU 142 HG3 0.01 -0.11 0.02 -0.04 2.34 2.22 1h0sA1 HIS 143 H -0.06 0.26 -0.51 -0.55 8.41 7.56 1h0sA1 HIS 143 HA -0.15 0.07 0.74 -0.75 4.63 4.54 1h0sA1 HIS 143 HB2 -0.52 0.11 0.05 -0.04 3.26 2.86 1h0sA1 HIS 143 HB3 -0.23 -0.03 0.13 -0.04 3.20 3.03 1h0sA1 HIS 143 HD2 -0.59 0.12 -0.14 -0.04 6.97 6.31 1h0sA1 HIS 143 HE1 0.03 -0.06 -0.02 -0.04 7.75 7.65 1h0sA1 VAL 144 H -0.05 0.19 -0.35 -0.55 8.24 7.48 1h0sA1 VAL 144 HA -0.02 0.18 0.21 -0.75 4.13 3.75 1h0sA1 VAL 144 HB -0.04 0.09 0.03 -0.04 2.12 2.16 1h0sA1 VAL 144 HG13 -0.05 -0.03 -0.18 -0.04 0.97 0.67 1h0sA1 VAL 144 HG23 -0.02 -0.00 0.05 -0.04 0.95 0.94