============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 19 0.840 32.181 69.576 15.937 -99.200 -91.000 HIS 24 0.900 23.236 60.921 14.170 -99.200 -91.000 TRP 56 1.040 12.144 63.829 18.340 -99.200 -91.000 TRP6 56 1.020 13.932 64.288 16.854 -99.200 -91.000 HIS 58 0.900 7.536 70.334 23.821 -99.200 -91.000 HIS 76 0.900 27.631 77.146 22.992 -99.200 -91.000 HIS 96 0.900 28.144 70.704 24.714 -99.200 -91.000 HIS 101 0.900 34.424 75.017 29.345 -99.200 -91.000 PHE 106 1.000 31.147 81.601 19.653 -99.200 -91.000 HIS 109 0.900 25.645 81.022 29.031 -99.200 -91.000 TYR 111 0.840 21.067 81.055 27.296 -99.200 -91.000 TYR 128 0.840 26.812 61.572 21.793 -99.200 -91.000 TYR 134 0.840 24.679 59.809 36.374 -99.200 -91.000 HIS 138 0.900 23.654 57.662 39.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h0rA1 GLU 2 HA 0.00 -0.06 0.16 -0.75 4.29 3.64 1h0rA1 LEU 3 H 0.00 0.03 0.15 -0.55 8.37 8.00 1h0rA1 LEU 3 HA -0.00 0.28 0.40 -0.75 4.35 4.28 1h0rA1 LEU 3 HB2 -0.00 -0.06 0.09 -0.04 1.64 1.63 1h0rA1 LEU 3 HB3 -0.00 -0.14 0.04 -0.04 1.64 1.49 1h0rA1 LEU 3 HG -0.00 0.23 0.07 -0.04 1.64 1.90 1h0rA1 LEU 3 HD13 -0.00 -0.04 0.06 -0.04 0.93 0.91 1h0rA1 LEU 3 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 1h0rA1 ILE 4 H 0.00 0.08 -0.06 -0.55 8.25 7.72 1h0rA1 ILE 4 HA -0.01 0.22 0.38 -0.75 4.18 4.01 1h0rA1 ILE 4 HB -0.00 0.02 0.07 -0.04 1.89 1.94 1h0rA1 ILE 4 HG12 -0.01 0.01 -0.08 -0.04 1.49 1.37 1h0rA1 ILE 4 HG13 -0.00 -0.11 -0.02 -0.04 1.21 1.04 1h0rA1 ILE 4 HG23 -0.01 -0.01 -0.27 -0.04 0.93 0.60 1h0rA1 ILE 4 HD13 -0.00 -0.00 -0.03 -0.04 0.88 0.80 1h0rA1 VAL 5 H -0.01 0.65 0.38 -0.55 8.24 8.71 1h0rA1 VAL 5 HA 0.01 0.28 0.92 -0.75 4.13 4.58 1h0rA1 VAL 5 HB 0.00 -0.11 -0.03 -0.04 2.12 1.94 1h0rA1 VAL 5 HG13 0.02 -0.03 -0.32 -0.04 0.97 0.61 1h0rA1 VAL 5 HG23 0.02 0.04 -0.28 -0.04 0.95 0.69 1h0rA1 ASN 6 H -0.00 0.69 0.23 -0.55 8.53 8.90 1h0rA1 ASN 6 HA -0.06 0.20 0.94 -0.75 4.76 5.08 1h0rA1 ASN 6 HB2 -0.01 0.11 0.20 -0.04 2.88 3.14 1h0rA1 ASN 6 HB3 -0.05 -0.09 -0.03 -0.04 2.79 2.58 1h0rA1 ASN 6 HD21 0.00 -0.03 -0.10 -0.04 7.03 6.87 1h0rA1 ASN 6 HD22 0.01 0.26 -0.09 -0.04 7.74 7.88 1h0rA1 VAL 7 H -0.08 0.72 0.34 -0.55 8.24 8.68 1h0rA1 VAL 7 HA 0.03 0.27 1.00 -0.75 4.13 4.67 1h0rA1 VAL 7 HB -0.06 -0.09 0.10 -0.04 2.12 2.04 1h0rA1 VAL 7 HG13 0.06 -0.02 -0.13 -0.04 0.97 0.84 1h0rA1 VAL 7 HG23 0.02 0.02 -0.20 -0.04 0.95 0.74 1h0rA1 ILE 8 H 0.04 0.71 0.33 -0.55 8.25 8.78 1h0rA1 ILE 8 HA -0.03 0.20 0.86 -0.75 4.18 4.45 1h0rA1 ILE 8 HB 0.06 -0.01 0.08 -0.04 1.89 1.98 1h0rA1 ILE 8 HG12 -0.07 0.00 -0.18 -0.04 1.49 1.20 1h0rA1 ILE 8 HG13 -0.03 -0.02 -0.45 -0.04 1.21 0.67 1h0rA1 ILE 8 HG23 0.24 -0.02 -0.21 -0.04 0.93 0.90 1h0rA1 ILE 8 HD13 0.12 0.02 -0.20 -0.04 0.88 0.78 1h0rA1 ASN 9 H 0.08 0.72 0.44 -0.55 8.53 9.22 1h0rA1 ASN 9 HA 0.10 0.25 1.09 -0.75 4.76 5.45 1h0rA1 ASN 9 HB2 0.15 -0.01 0.17 -0.04 2.88 3.15 1h0rA1 ASN 9 HB3 0.10 -0.04 0.07 -0.04 2.79 2.88 1h0rA1 ASN 9 HD21 -0.12 0.00 -0.12 -0.04 7.03 6.75 1h0rA1 ASN 9 HD22 0.54 -0.01 -0.10 -0.04 7.74 8.13 1h0rA1 GLY 10 H 0.05 0.56 0.32 -0.55 8.43 8.82 1h0rA1 GLY 10 HA2 0.06 0.20 0.71 -0.51 4.01 4.48 1h0rA1 GLY 10 HA3 0.03 0.03 0.37 -0.51 4.01 3.93 1h0rA1 PRO 11 HA -0.01 -0.05 0.33 -0.51 4.44 4.20 1h0rA1 PRO 11 HB2 -0.00 0.01 0.07 -0.04 2.28 2.31 1h0rA1 PRO 11 HB3 -0.01 0.10 0.23 -0.04 2.02 2.29 1h0rA1 PRO 11 HG2 0.00 -0.07 0.17 -0.04 2.03 2.10 1h0rA1 PRO 11 HG3 -0.01 0.09 0.11 -0.04 2.03 2.19 1h0rA1 PRO 11 HD2 0.01 0.28 0.21 -0.04 3.68 4.14 1h0rA1 PRO 11 HD3 0.01 0.14 0.21 -0.04 3.65 3.96 1h0rA1 ASN 12 H -0.03 0.11 0.16 -0.55 8.53 8.23 1h0rA1 ASN 12 HA -0.03 0.02 0.39 -0.75 4.76 4.38 1h0rA1 ASN 12 HB2 -0.07 0.20 0.22 -0.04 2.88 3.19 1h0rA1 ASN 12 HB3 -0.06 0.01 0.15 -0.04 2.79 2.85 1h0rA1 ASN 12 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 1h0rA1 ASN 12 HD22 -0.00 0.02 -0.05 -0.04 7.74 7.67 1h0rA1 LEU 13 H -0.04 0.47 -0.38 -0.55 8.37 7.87 1h0rA1 LEU 13 HA -0.06 0.09 0.50 -0.75 4.35 4.13 1h0rA1 LEU 13 HB2 -0.00 0.23 0.01 -0.04 1.64 1.84 1h0rA1 LEU 13 HB3 0.08 -0.01 0.05 -0.04 1.64 1.73 1h0rA1 LEU 13 HG -0.08 0.01 -0.16 -0.04 1.64 1.37 1h0rA1 LEU 13 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 1h0rA1 LEU 13 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 1h0rA1 GLY 14 H -0.09 0.02 -0.26 -0.55 8.43 7.56 1h0rA1 GLY 14 HA2 -0.23 0.08 0.49 -0.51 4.01 3.84 1h0rA1 GLY 14 HA3 -0.11 0.02 0.24 -0.51 4.01 3.65 1h0rA1 ARG 15 H -0.03 0.31 -0.51 -0.55 8.46 7.68 1h0rA1 ARG 15 HA 0.01 0.14 0.51 -0.75 4.34 4.24 1h0rA1 ARG 15 HB2 -0.01 0.15 0.02 -0.04 1.90 2.01 1h0rA1 ARG 15 HB3 0.01 -0.05 0.14 -0.04 1.80 1.86 1h0rA1 ARG 15 HG2 -0.02 -0.20 -0.05 -0.04 1.67 1.36 1h0rA1 ARG 15 HG3 -0.01 -0.00 0.06 -0.04 1.67 1.68 1h0rA1 ARG 15 HD2 -0.00 0.04 -0.06 -0.04 3.22 3.16 1h0rA1 ARG 15 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1h0rA1 LEU 16 H 0.03 0.28 -0.38 -0.55 8.37 7.76 1h0rA1 LEU 16 HA 0.05 -0.01 0.34 -0.75 4.35 3.98 1h0rA1 LEU 16 HB2 0.09 -0.12 0.05 -0.04 1.64 1.61 1h0rA1 LEU 16 HB3 0.06 0.33 -0.09 -0.04 1.64 1.89 1h0rA1 LEU 16 HG 0.05 -0.01 0.11 -0.04 1.64 1.75 1h0rA1 LEU 16 HD13 0.08 -0.02 -0.07 -0.04 0.93 0.88 1h0rA1 LEU 16 HD23 0.11 -0.00 0.02 -0.04 0.89 0.97 1h0rA1 GLY 17 H 0.08 0.17 0.11 -0.55 8.43 8.24 1h0rA1 GLY 17 HA2 0.05 0.02 0.28 -0.51 4.01 3.86 1h0rA1 GLY 17 HA3 0.04 0.05 0.20 -0.51 4.01 3.79 1h0rA1 ARG 18 H 0.04 0.47 -0.44 -0.55 8.46 7.98 1h0rA1 ARG 18 HA 0.04 0.25 0.72 -0.75 4.34 4.59 1h0rA1 ARG 18 HB2 0.02 -0.03 0.08 -0.04 1.90 1.94 1h0rA1 ARG 18 HB3 0.02 0.02 -0.02 -0.04 1.80 1.78 1h0rA1 ARG 18 HG2 0.02 0.01 -0.05 -0.04 1.67 1.61 1h0rA1 ARG 18 HG3 0.02 0.10 0.07 -0.04 1.67 1.82 1h0rA1 ARG 18 HD2 0.02 -0.02 0.03 -0.04 3.22 3.20 1h0rA1 ARG 18 HD3 0.02 -0.00 0.01 -0.04 3.22 3.20 1h0rA1 VAL 23 HA -0.21 0.02 0.22 -0.75 4.13 3.41 1h0rA1 VAL 23 HB -0.67 -0.07 0.04 -0.04 2.12 1.38 1h0rA1 VAL 23 HG13 -0.79 -0.01 -0.13 -0.04 0.97 -0.00 1h0rA1 VAL 23 HG23 -0.13 0.02 0.03 -0.04 0.95 0.83 1h0rA1 TYR 24 H -0.07 0.20 0.18 -0.55 8.29 8.05 1h0rA1 TYR 24 HA 0.05 0.09 0.75 -0.75 4.56 4.69 1h0rA1 TYR 24 HB2 0.05 0.06 0.09 -0.04 3.06 3.22 1h0rA1 TYR 24 HB3 0.07 -0.05 0.13 -0.04 2.98 3.09 1h0rA1 TYR 24 HD2 0.05 -0.01 -0.01 -0.04 7.15 7.14 1h0rA1 TYR 24 HE2 0.06 -0.01 -0.05 -0.04 6.85 6.81 1h0rA1 GLY 25 H 0.05 0.16 -0.05 -0.55 8.43 8.04 1h0rA1 GLY 25 HA2 0.04 0.08 0.27 -0.51 4.01 3.89 1h0rA1 GLY 25 HA3 0.06 0.04 0.46 -0.51 4.01 4.06 1h0rA1 GLY 26 H 0.04 0.08 0.15 -0.55 8.43 8.15 1h0rA1 GLY 26 HA2 0.04 0.24 0.45 -0.51 4.01 4.22 1h0rA1 GLY 26 HA3 0.03 0.03 0.29 -0.51 4.01 3.84 1h0rA1 THR 27 H 0.03 0.01 -0.02 -0.55 8.28 7.75 1h0rA1 THR 27 HA 0.01 0.06 0.57 -0.75 4.39 4.27 1h0rA1 THR 27 HB 0.02 0.01 0.00 -0.04 4.32 4.32 1h0rA1 THR 27 HG23 -0.02 0.04 -0.10 -0.04 1.22 1.10 1h0rA1 THR 28 H 0.00 0.04 0.14 -0.55 8.28 7.91 1h0rA1 THR 28 HA 0.03 0.48 0.40 -0.75 4.39 4.55 1h0rA1 THR 28 HB 0.03 -0.03 0.15 -0.04 4.32 4.43 1h0rA1 THR 28 HG23 0.02 0.06 0.03 -0.04 1.22 1.29 1h0rA1 HIS 29 H 0.10 0.34 0.14 -0.55 8.41 8.46 1h0rA1 HIS 29 HA -0.05 0.09 0.37 -0.75 4.63 4.27 1h0rA1 HIS 29 HB2 -0.02 0.16 0.19 -0.04 3.26 3.55 1h0rA1 HIS 29 HB3 -0.03 0.01 0.13 -0.04 3.20 3.27 1h0rA1 HIS 29 HD2 -0.05 0.07 -0.07 -0.04 6.97 6.87 1h0rA1 HIS 29 HE1 -0.08 0.06 -0.22 -0.04 7.75 7.46 1h0rA1 ASP 30 H 0.05 0.14 -0.09 -0.55 8.40 7.94 1h0rA1 ASP 30 HA -0.02 0.12 0.41 -0.75 4.63 4.38 1h0rA1 ASP 30 HB2 0.00 -0.03 0.05 -0.04 2.71 2.68 1h0rA1 ASP 30 HB3 -0.01 0.06 -0.04 -0.04 2.70 2.67 1h0rA1 GLU 31 H -0.03 0.04 -0.24 -0.55 8.60 7.82 1h0rA1 GLU 31 HA -0.04 0.08 0.48 -0.75 4.29 4.05 1h0rA1 GLU 31 HB2 -0.03 0.03 0.15 -0.04 2.09 2.20 1h0rA1 GLU 31 HB3 -0.03 0.03 0.01 -0.04 1.99 1.97 1h0rA1 GLU 31 HG2 -0.02 0.07 0.06 -0.04 2.34 2.41 1h0rA1 GLU 31 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.32 1h0rA1 LEU 32 H -0.14 0.54 -0.24 -0.55 8.37 7.98 1h0rA1 LEU 32 HA -0.16 -0.02 0.27 -0.75 4.35 3.68 1h0rA1 LEU 32 HB2 -0.21 -0.01 -0.01 -0.04 1.64 1.37 1h0rA1 LEU 32 HB3 -0.45 0.14 0.13 -0.04 1.64 1.42 1h0rA1 LEU 32 HG -0.53 0.02 -0.30 -0.04 1.64 0.80 1h0rA1 LEU 32 HD13 -0.36 -0.02 -0.02 -0.04 0.93 0.49 1h0rA1 LEU 32 HD23 -0.61 -0.01 -0.08 -0.04 0.89 0.15 1h0rA1 VAL 33 H -0.31 0.61 -0.05 -0.55 8.24 7.94 1h0rA1 VAL 33 HA -0.20 -0.01 0.51 -0.75 4.13 3.67 1h0rA1 VAL 33 HB -0.11 0.13 0.19 -0.04 2.12 2.29 1h0rA1 VAL 33 HG13 -0.07 -0.01 -0.04 -0.04 0.97 0.80 1h0rA1 VAL 33 HG23 -0.24 0.03 -0.01 -0.04 0.95 0.69 1h0rA1 ALA 34 H -0.09 0.51 -0.16 -0.55 8.40 8.11 1h0rA1 ALA 34 HA -0.05 0.01 0.34 -0.75 4.34 3.89 1h0rA1 ALA 34 HB3 -0.04 0.00 0.11 -0.04 1.41 1.45 1h0rA1 LEU 35 H -0.08 0.58 -0.09 -0.55 8.37 8.24 1h0rA1 LEU 35 HA -0.03 0.01 0.40 -0.75 4.35 3.97 1h0rA1 LEU 35 HB2 -0.08 0.11 0.15 -0.04 1.64 1.78 1h0rA1 LEU 35 HB3 -0.03 -0.05 -0.03 -0.04 1.64 1.48 1h0rA1 LEU 35 HG -0.04 0.07 0.04 -0.04 1.64 1.67 1h0rA1 LEU 35 HD13 -0.03 -0.04 -0.10 -0.04 0.93 0.72 1h0rA1 LEU 35 HD23 -0.02 -0.00 -0.00 -0.04 0.89 0.82 1h0rA1 ILE 36 H -0.10 0.56 -0.13 -0.55 8.25 8.04 1h0rA1 ILE 36 HA -0.04 0.00 0.36 -0.75 4.18 3.76 1h0rA1 ILE 36 HB -0.13 0.11 0.14 -0.04 1.89 1.97 1h0rA1 ILE 36 HG12 -0.05 -0.02 -0.13 -0.04 1.49 1.25 1h0rA1 ILE 36 HG13 -0.15 -0.01 -0.03 -0.04 1.21 0.98 1h0rA1 ILE 36 HG23 -0.05 -0.00 -0.24 -0.04 0.93 0.60 1h0rA1 ILE 36 HD13 -0.37 -0.02 -0.15 -0.04 0.88 0.30 1h0rA1 GLU 37 H -0.06 0.62 0.02 -0.55 8.60 8.63 1h0rA1 GLU 37 HA -0.04 -0.00 0.56 -0.75 4.29 4.06 1h0rA1 GLU 37 HB2 -0.04 0.06 0.16 -0.04 2.09 2.22 1h0rA1 GLU 37 HB3 -0.03 -0.01 0.05 -0.04 1.99 1.95 1h0rA1 GLU 37 HG2 -0.05 0.05 0.10 -0.04 2.34 2.41 1h0rA1 GLU 37 HG3 -0.06 0.09 0.11 -0.04 2.34 2.43 1h0rA1 ARG 38 H -0.03 0.55 -0.09 -0.55 8.46 8.33 1h0rA1 ARG 38 HA -0.02 0.02 0.53 -0.75 4.34 4.12 1h0rA1 ARG 38 HB2 -0.02 0.02 0.14 -0.04 1.90 2.00 1h0rA1 ARG 38 HB3 -0.02 0.10 0.14 -0.04 1.80 1.98 1h0rA1 ARG 38 HG2 -0.01 0.01 -0.15 -0.04 1.67 1.47 1h0rA1 ARG 38 HG3 -0.01 -0.02 0.07 -0.04 1.67 1.66 1h0rA1 ARG 38 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.14 1h0rA1 ARG 38 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1h0rA1 GLU 39 H -0.02 0.48 -0.14 -0.55 8.60 8.37 1h0rA1 GLU 39 HA -0.00 0.01 0.39 -0.75 4.29 3.94 1h0rA1 GLU 39 HB2 0.00 -0.03 0.10 -0.04 2.09 2.12 1h0rA1 GLU 39 HB3 0.00 0.06 0.13 -0.04 1.99 2.14 1h0rA1 GLU 39 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.27 1h0rA1 GLU 39 HG3 0.01 0.03 -0.12 -0.04 2.34 2.22 1h0rA1 ALA 40 H -0.01 0.51 -0.11 -0.55 8.40 8.25 1h0rA1 ALA 40 HA 0.00 0.04 0.35 -0.75 4.34 3.98 1h0rA1 ALA 40 HB3 -0.01 -0.00 0.02 -0.04 1.41 1.38 1h0rA1 ALA 41 H -0.01 0.48 -0.13 -0.55 8.40 8.20 1h0rA1 ALA 41 HA -0.01 0.13 0.38 -0.75 4.34 4.09 1h0rA1 ALA 41 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 1h0rA1 GLU 42 H -0.01 0.41 -0.12 -0.55 8.60 8.34 1h0rA1 GLU 42 HA -0.00 -0.03 0.51 -0.75 4.29 4.01 1h0rA1 GLU 42 HB2 -0.00 0.08 0.20 -0.04 2.09 2.33 1h0rA1 GLU 42 HB3 0.00 0.11 0.04 -0.04 1.99 2.09 1h0rA1 LEU 43 H -0.00 0.36 -0.39 -0.55 8.37 7.80 1h0rA1 LEU 43 HA -0.00 0.07 0.54 -0.75 4.35 4.20 1h0rA1 LEU 43 HB2 0.00 0.06 0.12 -0.04 1.64 1.78 1h0rA1 LEU 43 HB3 0.00 -0.01 0.08 -0.04 1.64 1.67 1h0rA1 LEU 43 HG 0.01 0.01 -0.04 -0.04 1.64 1.58 1h0rA1 LEU 43 HD13 0.02 -0.01 -0.22 -0.04 0.93 0.68 1h0rA1 LEU 43 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1h0rA1 GLY 44 H -0.00 0.35 -0.27 -0.55 8.43 7.96 1h0rA1 GLY 44 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.79 1h0rA1 GLY 44 HA3 -0.01 0.07 0.64 -0.51 4.01 4.20 1h0rA1 LEU 45 H -0.00 0.36 -0.04 -0.55 8.37 8.14 1h0rA1 LEU 45 HA -0.00 0.19 0.86 -0.75 4.35 4.64 1h0rA1 LEU 45 HB2 0.00 -0.19 -0.10 -0.04 1.64 1.31 1h0rA1 LEU 45 HB3 0.00 0.12 0.05 -0.04 1.64 1.77 1h0rA1 LEU 45 HG 0.00 -0.01 -0.28 -0.04 1.64 1.31 1h0rA1 LEU 45 HD13 0.01 -0.05 -0.09 -0.04 0.93 0.76 1h0rA1 LEU 45 HD23 0.01 0.02 -0.12 -0.04 0.89 0.75 1h0rA1 LYS 46 H -0.01 0.71 0.17 -0.55 8.42 8.75 1h0rA1 LYS 46 HA -0.02 0.13 0.87 -0.75 4.32 4.54 1h0rA1 LYS 46 HB2 -0.01 0.02 -0.07 -0.04 1.87 1.77 1h0rA1 LYS 46 HB3 -0.01 -0.06 -0.03 -0.04 1.79 1.65 1h0rA1 LYS 46 HG2 -0.03 0.05 -0.41 -0.04 1.46 1.03 1h0rA1 LYS 46 HG3 -0.02 -0.00 -0.02 -0.04 1.46 1.38 1h0rA1 LYS 46 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.57 1h0rA1 LYS 46 HD3 -0.02 -0.03 -0.12 -0.04 1.68 1.48 1h0rA1 LYS 46 HE2 -0.03 -0.02 -0.09 -0.04 2.99 2.81 1h0rA1 LYS 46 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 1h0rA1 ALA 47 H -0.02 0.15 0.09 -0.55 8.40 8.06 1h0rA1 ALA 47 HA -0.03 0.37 0.90 -0.75 4.34 4.82 1h0rA1 ALA 47 HB3 -0.03 -0.01 -0.06 -0.04 1.41 1.27 1h0rA1 VAL 48 H -0.06 0.75 0.34 -0.55 8.24 8.73 1h0rA1 VAL 48 HA -0.09 0.08 0.80 -0.75 4.13 4.18 1h0rA1 VAL 48 HB -0.09 0.01 0.18 -0.04 2.12 2.18 1h0rA1 VAL 48 HG13 -0.16 -0.02 -0.13 -0.04 0.97 0.62 1h0rA1 VAL 48 HG23 -0.05 0.02 -0.15 -0.04 0.95 0.73 1h0rA1 VAL 49 H -0.11 0.21 0.08 -0.55 8.24 7.87 1h0rA1 VAL 49 HA -0.12 0.28 0.87 -0.75 4.13 4.40 1h0rA1 VAL 49 HB -0.10 -0.03 0.11 -0.04 2.12 2.06 1h0rA1 VAL 49 HG13 -0.12 -0.02 -0.14 -0.04 0.97 0.64 1h0rA1 VAL 49 HG23 -0.10 0.02 -0.14 -0.04 0.95 0.69 1h0rA1 ARG 50 H -0.20 0.82 0.50 -0.55 8.46 9.02 1h0rA1 ARG 50 HA -0.33 0.11 0.83 -0.75 4.34 4.20 1h0rA1 ARG 50 HB2 -1.01 0.01 0.02 -0.04 1.90 0.88 1h0rA1 ARG 50 HB3 -2.29 -0.04 -0.03 -0.04 1.80 -0.60 1h0rA1 ARG 50 HG2 -0.53 0.10 -0.34 -0.04 1.67 0.86 1h0rA1 ARG 50 HG3 -0.59 0.05 -0.36 -0.04 1.67 0.72 1h0rA1 ARG 50 HD2 -2.87 -0.05 -0.09 -0.04 3.22 0.17 1h0rA1 ARG 50 HD3 -0.73 -0.01 -0.07 -0.04 3.22 2.37 1h0rA1 GLN 51 H -0.04 0.26 0.20 -0.55 8.47 8.35 1h0rA1 GLN 51 HA 0.11 0.36 0.91 -0.75 4.36 4.98 1h0rA1 GLN 51 HB2 -0.32 0.03 -0.13 -0.04 2.15 1.69 1h0rA1 GLN 51 HB3 -0.30 -0.03 0.02 -0.04 2.02 1.67 1h0rA1 GLN 51 HG2 -0.05 0.18 -0.10 -0.04 2.40 2.39 1h0rA1 GLN 51 HG3 -0.40 -0.06 -0.27 -0.04 2.39 1.62 1h0rA1 GLN 51 HE21 -0.03 -0.18 -0.40 -0.04 6.97 6.32 1h0rA1 GLN 51 HE22 -0.02 0.52 -0.38 -0.04 7.69 7.77 1h0rA1 SER 52 H 0.18 0.69 0.27 -0.55 8.46 9.05 1h0rA1 SER 52 HA 0.08 0.07 0.43 -0.75 4.49 4.32 1h0rA1 SER 52 HB2 0.07 0.18 -0.01 -0.04 3.95 4.15 1h0rA1 SER 52 HB3 -0.06 0.04 -0.00 -0.04 3.93 3.87 1h0rA1 ASP 53 H -0.01 0.22 0.11 -0.55 8.40 8.17 1h0rA1 ASP 53 HA -0.01 0.07 0.80 -0.75 4.63 4.73 1h0rA1 ASP 53 HB2 -0.02 0.07 0.09 -0.04 2.71 2.81 1h0rA1 ASP 53 HB3 -0.02 0.06 0.18 -0.04 2.70 2.87 1h0rA1 SER 54 H -0.07 0.06 -0.13 -0.55 8.46 7.78 1h0rA1 SER 54 HA -0.06 0.19 0.82 -0.75 4.49 4.68 1h0rA1 SER 54 HB2 -0.08 0.13 0.08 -0.04 3.95 4.03 1h0rA1 SER 54 HB3 -0.15 0.02 0.18 -0.04 3.93 3.93 1h0rA1 GLU 55 H -0.06 0.27 0.15 -0.55 8.60 8.42 1h0rA1 GLU 55 HA -0.07 0.10 0.45 -0.75 4.29 4.02 1h0rA1 GLU 55 HB2 -0.04 0.05 0.14 -0.04 2.09 2.20 1h0rA1 GLU 55 HB3 -0.05 0.02 0.14 -0.04 1.99 2.06 1h0rA1 GLU 55 HG2 -0.06 0.04 -0.22 -0.04 2.34 2.07 1h0rA1 GLU 55 HG3 -0.05 -0.01 0.03 -0.04 2.34 2.27 1h0rA1 ALA 56 H -0.10 0.12 -0.14 -0.55 8.40 7.74 1h0rA1 ALA 56 HA -0.10 0.12 0.32 -0.75 4.34 3.93 1h0rA1 ALA 56 HB3 -0.09 0.04 0.03 -0.04 1.41 1.34 1h0rA1 GLN 57 H -0.23 0.06 -0.40 -0.55 8.47 7.35 1h0rA1 GLN 57 HA -0.51 0.11 0.45 -0.75 4.36 3.65 1h0rA1 GLN 57 HB2 -0.37 -0.03 0.09 -0.04 2.15 1.81 1h0rA1 GLN 57 HB3 -0.44 0.04 0.14 -0.04 2.02 1.72 1h0rA1 GLN 57 HG2 -0.66 -0.01 0.01 -0.04 2.40 1.70 1h0rA1 GLN 57 HG3 -2.25 0.03 -0.18 -0.04 2.39 -0.05 1h0rA1 GLN 57 HE21 -0.65 0.07 0.01 -0.04 6.97 6.35 1h0rA1 GLN 57 HE22 -2.04 -0.08 0.09 -0.04 7.69 5.61 1h0rA1 LEU 58 H -0.26 0.41 -0.08 -0.55 8.37 7.89 1h0rA1 LEU 58 HA -0.06 0.06 0.36 -0.75 4.35 3.96 1h0rA1 LEU 58 HB2 -0.07 0.05 0.07 -0.04 1.64 1.65 1h0rA1 LEU 58 HB3 0.03 0.01 -0.06 -0.04 1.64 1.57 1h0rA1 LEU 58 HG -0.08 0.11 -0.04 -0.04 1.64 1.58 1h0rA1 LEU 58 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.81 1h0rA1 LEU 58 HD23 0.21 0.02 -0.12 -0.04 0.89 0.96 1h0rA1 LEU 59 H -0.19 0.55 -0.18 -0.55 8.37 8.01 1h0rA1 LEU 59 HA -0.27 0.03 0.45 -0.75 4.35 3.81 1h0rA1 LEU 59 HB2 -0.18 0.10 0.11 -0.04 1.64 1.63 1h0rA1 LEU 59 HB3 -0.29 0.02 -0.01 -0.04 1.64 1.32 1h0rA1 LEU 59 HG -0.10 0.15 -0.03 -0.04 1.64 1.61 1h0rA1 LEU 59 HD13 -0.03 -0.04 -0.12 -0.04 0.93 0.70 1h0rA1 LEU 59 HD23 -0.06 -0.02 -0.16 -0.04 0.89 0.61 1h0rA1 ASP 60 H -0.32 0.38 -0.27 -0.55 8.40 7.64 1h0rA1 ASP 60 HA -0.08 0.05 0.35 -0.75 4.63 4.19 1h0rA1 ASP 60 HB2 -0.16 0.02 0.11 -0.04 2.71 2.65 1h0rA1 ASP 60 HB3 -0.38 0.07 0.13 -0.04 2.70 2.48 1h0rA1 TRP 61 H -0.20 0.43 -0.16 -0.55 7.97 7.49 1h0rA1 TRP 61 HA -0.02 0.04 0.39 -0.75 4.62 4.28 1h0rA1 TRP 61 HB2 -0.04 0.06 0.07 -0.04 3.23 3.28 1h0rA1 TRP 61 HB3 -0.02 0.01 -0.07 -0.04 3.23 3.10 1h0rA1 TRP 61 HD1 -0.01 0.02 -0.07 -0.04 7.22 7.12 1h0rA1 TRP 61 HE1 -0.01 0.00 -0.05 -0.04 10.20 10.11 1h0rA1 TRP 61 HE3 -0.02 0.01 -0.17 -0.04 7.59 7.37 1h0rA1 TRP 61 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.36 1h0rA1 TRP 61 HZ3 -0.03 -0.07 -0.46 -0.04 7.13 6.53 1h0rA1 TRP 61 HH2 -0.03 0.15 -0.14 -0.04 7.19 7.13 1h0rA1 ILE 62 H 0.04 0.49 -0.17 -0.55 8.25 8.06 1h0rA1 ILE 62 HA 0.07 0.05 0.40 -0.75 4.18 3.95 1h0rA1 ILE 62 HB -0.11 0.05 0.08 -0.04 1.89 1.87 1h0rA1 ILE 62 HG12 0.05 0.15 0.04 -0.04 1.49 1.69 1h0rA1 ILE 62 HG13 -0.00 -0.09 -0.09 -0.04 1.21 0.99 1h0rA1 ILE 62 HG23 0.04 0.01 -0.28 -0.04 0.93 0.65 1h0rA1 ILE 62 HD13 0.05 -0.00 -0.08 -0.04 0.88 0.80 1h0rA1 HIS 63 H -0.17 0.51 -0.23 -0.55 8.41 7.98 1h0rA1 HIS 63 HA 0.03 0.05 0.31 -0.75 4.63 4.27 1h0rA1 HIS 63 HB2 0.03 0.11 0.15 -0.04 3.26 3.51 1h0rA1 HIS 63 HB3 0.02 -0.05 -0.01 -0.04 3.20 3.12 1h0rA1 HIS 63 HD2 0.01 0.00 -0.01 -0.04 6.97 6.92 1h0rA1 HIS 63 HE1 -0.03 -0.09 -0.11 -0.04 7.75 7.47 1h0rA1 GLN 64 H 0.15 0.52 -0.13 -0.55 8.47 8.46 1h0rA1 GLN 64 HA 0.10 0.01 0.50 -0.75 4.36 4.21 1h0rA1 GLN 64 HB2 0.15 0.11 0.12 -0.04 2.15 2.49 1h0rA1 GLN 64 HB3 0.10 -0.04 -0.00 -0.04 2.02 2.04 1h0rA1 GLN 64 HG2 0.10 -0.05 0.02 -0.04 2.40 2.44 1h0rA1 GLN 64 HG3 0.14 0.22 0.09 -0.04 2.39 2.80 1h0rA1 GLN 64 HE21 0.26 -0.06 -0.08 -0.04 6.97 7.05 1h0rA1 GLN 64 HE22 0.15 -0.01 -0.15 -0.04 7.69 7.64 1h0rA1 ALA 65 H 0.10 0.49 -0.17 -0.55 8.40 8.27 1h0rA1 ALA 65 HA 0.05 -0.02 0.55 -0.75 4.34 4.17 1h0rA1 ALA 65 HB3 0.05 0.07 0.04 -0.04 1.41 1.53 1h0rA1 ALA 66 H 0.08 0.54 -0.14 -0.55 8.40 8.33 1h0rA1 ALA 66 HA 0.05 -0.01 0.53 -0.75 4.34 4.15 1h0rA1 ALA 66 HB3 0.07 0.03 0.05 -0.04 1.41 1.52 1h0rA1 ASP 67 H 0.06 0.53 -0.01 -0.55 8.40 8.43 1h0rA1 ASP 67 HA 0.03 0.03 0.25 -0.75 4.63 4.18 1h0rA1 ASP 67 HB2 0.05 0.05 0.15 -0.04 2.71 2.91 1h0rA1 ASP 67 HB3 0.03 -0.06 0.02 -0.04 2.70 2.66 1h0rA1 ALA 68 H 0.04 0.46 -0.19 -0.55 8.40 8.16 1h0rA1 ALA 68 HA 0.02 0.05 0.64 -0.75 4.34 4.30 1h0rA1 ALA 68 HB3 0.03 -0.04 0.09 -0.04 1.41 1.45 1h0rA1 ALA 69 H 0.03 0.35 -0.42 -0.55 8.40 7.81 1h0rA1 ALA 69 HA 0.03 -0.04 0.37 -0.75 4.34 3.94 1h0rA1 ALA 69 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 1h0rA1 GLU 70 H 0.03 0.32 0.01 -0.55 8.60 8.42 1h0rA1 GLU 70 HA 0.02 0.22 0.77 -0.75 4.29 4.55 1h0rA1 GLU 70 HB2 0.02 -0.14 0.07 -0.04 2.09 2.00 1h0rA1 GLU 70 HB3 0.01 0.10 0.03 -0.04 1.99 2.09 1h0rA1 GLU 70 HG2 0.01 0.04 -0.03 -0.04 2.34 2.32 1h0rA1 GLU 70 HG3 0.02 0.08 -0.26 -0.04 2.34 2.13 1h0rA1 PRO 71 HA 0.03 0.24 0.54 -0.51 4.44 4.73 1h0rA1 PRO 71 HB2 0.04 -0.09 -0.08 -0.04 2.28 2.11 1h0rA1 PRO 71 HB3 0.05 0.05 0.11 -0.04 2.02 2.19 1h0rA1 PRO 71 HG2 0.03 -0.02 0.07 -0.04 2.03 2.06 1h0rA1 PRO 71 HG3 0.03 0.12 0.06 -0.04 2.03 2.20 1h0rA1 PRO 71 HD2 0.02 0.27 0.35 -0.04 3.68 4.28 1h0rA1 PRO 71 HD3 0.02 0.21 0.22 -0.04 3.65 4.07 1h0rA1 VAL 72 H 0.02 0.58 0.31 -0.55 8.24 8.60 1h0rA1 VAL 72 HA 0.01 0.26 0.96 -0.75 4.13 4.61 1h0rA1 VAL 72 HB 0.02 0.01 0.14 -0.04 2.12 2.24 1h0rA1 VAL 72 HG13 0.02 -0.06 -0.26 -0.04 0.97 0.63 1h0rA1 VAL 72 HG23 0.03 0.03 -0.18 -0.04 0.95 0.78 1h0rA1 ILE 73 H 0.02 0.75 0.37 -0.55 8.25 8.84 1h0rA1 ILE 73 HA -0.02 0.19 0.87 -0.75 4.18 4.47 1h0rA1 ILE 73 HB 0.06 -0.04 0.21 -0.04 1.89 2.07 1h0rA1 ILE 73 HG12 0.01 0.01 -0.07 -0.04 1.49 1.40 1h0rA1 ILE 73 HG13 0.03 0.05 -0.27 -0.04 1.21 0.98 1h0rA1 ILE 73 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.75 1h0rA1 ILE 73 HD13 0.06 0.01 -0.20 -0.04 0.88 0.71 1h0rA1 LEU 74 H -0.05 0.74 0.30 -0.55 8.37 8.81 1h0rA1 LEU 74 HA 0.02 0.28 1.00 -0.75 4.35 4.90 1h0rA1 LEU 74 HB2 0.01 0.06 -0.17 -0.04 1.64 1.49 1h0rA1 LEU 74 HB3 -0.03 0.02 0.05 -0.04 1.64 1.64 1h0rA1 LEU 74 HG -0.03 -0.19 -0.36 -0.04 1.64 1.02 1h0rA1 LEU 74 HD13 0.04 0.06 -0.15 -0.04 0.93 0.83 1h0rA1 LEU 74 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 1h0rA1 ASN 75 H 0.04 0.67 0.29 -0.55 8.53 8.98 1h0rA1 ASN 75 HA -0.22 0.33 1.08 -0.75 4.76 5.20 1h0rA1 ASN 75 HB2 -0.09 0.05 0.08 -0.04 2.88 2.87 1h0rA1 ASN 75 HB3 0.11 -0.05 0.31 -0.04 2.79 3.12 1h0rA1 ASN 75 HD21 0.09 -0.17 0.09 -0.04 7.03 6.99 1h0rA1 ASN 75 HD22 0.11 0.05 -0.01 -0.04 7.74 7.84 1h0rA1 ALA 76 H -0.08 0.28 0.03 -0.55 8.40 8.09 1h0rA1 ALA 76 HA 0.01 0.12 0.57 -0.75 4.34 4.30 1h0rA1 ALA 76 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.37 1h0rA1 GLY 77 H 0.02 0.10 -0.31 -0.55 8.43 7.70 1h0rA1 GLY 77 HA2 0.05 0.07 0.30 -0.51 4.01 3.93 1h0rA1 GLY 77 HA3 0.01 0.15 0.39 -0.51 4.01 4.06 1h0rA1 GLY 78 H 0.04 0.22 0.23 -0.55 8.43 8.37 1h0rA1 GLY 78 HA2 0.14 0.11 0.32 -0.51 4.01 4.07 1h0rA1 GLY 78 HA3 0.09 0.07 0.36 -0.51 4.01 4.02 1h0rA1 LEU 79 H 0.01 0.30 -0.10 -0.55 8.37 8.03 1h0rA1 LEU 79 HA 0.03 0.01 0.51 -0.75 4.35 4.15 1h0rA1 LEU 79 HB2 0.00 0.25 0.09 -0.04 1.64 1.95 1h0rA1 LEU 79 HB3 0.00 -0.06 0.07 -0.04 1.64 1.62 1h0rA1 LEU 79 HG 0.00 0.02 0.14 -0.04 1.64 1.76 1h0rA1 LEU 79 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.91 1h0rA1 LEU 79 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 1h0rA1 THR 80 H -0.09 0.38 -0.53 -0.55 8.28 7.50 1h0rA1 THR 80 HA -0.03 -0.01 0.46 -0.75 4.39 4.06 1h0rA1 THR 80 HB -0.79 0.11 0.05 -0.04 4.32 3.65 1h0rA1 THR 80 HG23 -0.10 0.01 -0.07 -0.04 1.22 1.02 1h0rA1 HIS 81 H -0.16 0.36 -0.27 -0.55 8.41 7.79 1h0rA1 HIS 81 HA 0.09 0.22 0.61 -0.75 4.63 4.80 1h0rA1 HIS 81 HB2 0.14 -0.02 0.00 -0.04 3.26 3.35 1h0rA1 HIS 81 HB3 0.16 0.12 0.16 -0.04 3.20 3.60 1h0rA1 HIS 81 HD2 0.17 -0.05 0.03 -0.04 6.97 7.07 1h0rA1 HIS 81 HE1 -0.20 0.12 -0.02 -0.04 7.75 7.60 1h0rA1 THR 82 H 0.18 0.08 -0.15 -0.55 8.28 7.83 1h0rA1 THR 82 HA 0.29 0.28 1.04 -0.75 4.39 5.25 1h0rA1 THR 82 HB 0.06 -0.02 0.00 -0.04 4.32 4.32 1h0rA1 THR 82 HG23 0.11 0.03 -0.12 -0.04 1.22 1.19 1h0rA1 SER 83 H 0.08 0.52 0.19 -0.55 8.46 8.70 1h0rA1 SER 83 HA -0.08 0.13 0.92 -0.75 4.49 4.71 1h0rA1 SER 83 HB2 -0.01 0.00 0.15 -0.04 3.95 4.05 1h0rA1 SER 83 HB3 -0.01 0.09 0.19 -0.04 3.93 4.16 1h0rA1 VAL 84 H -0.23 0.26 0.20 -0.55 8.24 7.93 1h0rA1 VAL 84 HA -0.32 0.19 0.64 -0.75 4.13 3.88 1h0rA1 VAL 84 HB -0.17 -0.01 0.12 -0.04 2.12 2.02 1h0rA1 VAL 84 HG13 -0.09 0.02 -0.06 -0.04 0.97 0.80 1h0rA1 VAL 84 HG23 -0.55 0.04 -0.01 -0.04 0.95 0.39 1h0rA1 ALA 85 H -0.09 0.07 0.02 -0.55 8.40 7.86 1h0rA1 ALA 85 HA -0.03 0.16 0.40 -0.75 4.34 4.12 1h0rA1 ALA 85 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 1h0rA1 LEU 86 H -0.04 0.04 -0.39 -0.55 8.37 7.43 1h0rA1 LEU 86 HA -0.02 0.07 0.28 -0.75 4.35 3.93 1h0rA1 LEU 86 HB2 -0.02 -0.10 0.02 -0.04 1.64 1.50 1h0rA1 LEU 86 HB3 -0.01 0.12 0.01 -0.04 1.64 1.73 1h0rA1 LEU 86 HG 0.00 0.09 -0.24 -0.04 1.64 1.45 1h0rA1 LEU 86 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 1h0rA1 LEU 86 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.73 1h0rA1 ARG 87 H -0.02 0.27 -0.21 -0.55 8.46 7.95 1h0rA1 ARG 87 HA 0.03 0.03 0.42 -0.75 4.34 4.07 1h0rA1 ARG 87 HB2 0.06 -0.04 0.05 -0.04 1.90 1.93 1h0rA1 ARG 87 HB3 -0.03 0.07 0.16 -0.04 1.80 1.97 1h0rA1 ARG 87 HG2 0.04 -0.01 -0.28 -0.04 1.67 1.38 1h0rA1 ARG 87 HG3 0.08 0.11 0.02 -0.04 1.67 1.83 1h0rA1 ARG 87 HD2 0.20 0.01 0.06 -0.04 3.22 3.45 1h0rA1 ARG 87 HD3 0.04 -0.08 -0.01 -0.04 3.22 3.14 1h0rA1 ASP 88 H -0.01 0.50 -0.22 -0.55 8.40 8.12 1h0rA1 ASP 88 HA 0.02 0.07 0.33 -0.75 4.63 4.30 1h0rA1 ASP 88 HB2 0.01 0.02 0.11 -0.04 2.71 2.80 1h0rA1 ASP 88 HB3 0.01 -0.01 0.00 -0.04 2.70 2.67 1h0rA1 ALA 89 H 0.03 0.34 -0.21 -0.55 8.40 8.00 1h0rA1 ALA 89 HA 0.10 0.07 0.39 -0.75 4.34 4.15 1h0rA1 ALA 89 HB3 0.06 -0.02 0.05 -0.04 1.41 1.46 1h0rA1 CYS 90 H 0.03 0.44 -0.14 -0.55 8.50 8.27 1h0rA1 CYS 90 HA 0.03 0.01 0.46 -0.75 4.58 4.34 1h0rA1 CYS 90 HB2 0.02 0.09 0.12 -0.04 2.97 3.16 1h0rA1 CYS 90 HB3 0.02 0.03 -0.02 -0.04 2.97 2.97 1h0rA1 ALA 91 H 0.03 0.42 -0.25 -0.55 8.40 8.06 1h0rA1 ALA 91 HA 0.03 0.10 0.36 -0.75 4.34 4.08 1h0rA1 ALA 91 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 1h0rA1 GLU 92 H 0.04 0.24 -0.59 -0.55 8.60 7.74 1h0rA1 GLU 92 HA 0.03 0.05 0.54 -0.75 4.29 4.16 1h0rA1 GLU 92 HB2 0.06 0.23 0.09 -0.04 2.09 2.43 1h0rA1 GLU 92 HB3 0.04 -0.07 -0.04 -0.04 1.99 1.89 1h0rA1 GLU 92 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 1h0rA1 GLU 92 HG3 0.04 0.03 0.02 -0.04 2.34 2.38 1h0rA1 LEU 93 H 0.04 0.35 -0.18 -0.55 8.37 8.03 1h0rA1 LEU 93 HA 0.04 -0.09 0.46 -0.75 4.35 4.01 1h0rA1 LEU 93 HB2 0.03 0.09 0.09 -0.04 1.64 1.81 1h0rA1 LEU 93 HB3 0.03 0.05 -0.01 -0.04 1.64 1.67 1h0rA1 LEU 93 HG 0.04 0.02 0.14 -0.04 1.64 1.81 1h0rA1 LEU 93 HD13 0.03 -0.03 0.02 -0.04 0.93 0.91 1h0rA1 LEU 93 HD23 0.05 0.01 -0.08 -0.04 0.89 0.82 1h0rA1 SER 94 H 0.03 0.03 0.25 -0.55 8.46 8.22 1h0rA1 SER 94 HA 0.02 0.17 0.78 -0.75 4.49 4.71 1h0rA1 SER 94 HB2 0.02 -0.05 0.09 -0.04 3.95 3.97 1h0rA1 SER 94 HB3 0.02 0.03 0.11 -0.04 3.93 4.05 1h0rA1 ALA 95 H 0.03 -0.03 -0.03 -0.55 8.40 7.83 1h0rA1 ALA 95 HA 0.03 0.13 0.66 -0.75 4.34 4.41 1h0rA1 ALA 95 HB3 0.03 0.07 -0.25 -0.04 1.41 1.22 1h0rA1 PRO 96 HA 0.03 0.05 0.30 -0.51 4.44 4.32 1h0rA1 PRO 96 HB2 0.09 -0.04 -0.00 -0.04 2.28 2.28 1h0rA1 PRO 96 HB3 0.09 -0.02 0.07 -0.04 2.02 2.11 1h0rA1 PRO 96 HG2 0.11 0.11 0.08 -0.04 2.03 2.29 1h0rA1 PRO 96 HG3 0.08 0.06 0.08 -0.04 2.03 2.21 1h0rA1 PRO 96 HD2 0.06 0.09 0.18 -0.04 3.68 3.96 1h0rA1 PRO 96 HD3 0.05 0.16 0.23 -0.04 3.65 4.05 1h0rA1 LEU 97 H -0.00 0.13 0.25 -0.55 8.37 8.20 1h0rA1 LEU 97 HA 0.00 0.30 0.94 -0.75 4.35 4.84 1h0rA1 LEU 97 HB2 0.01 0.15 0.07 -0.04 1.64 1.83 1h0rA1 LEU 97 HB3 -0.00 -0.00 0.24 -0.04 1.64 1.84 1h0rA1 LEU 97 HG -0.02 -0.11 -0.37 -0.04 1.64 1.09 1h0rA1 LEU 97 HD13 0.00 0.00 -0.08 -0.04 0.93 0.81 1h0rA1 LEU 97 HD23 0.01 0.03 -0.12 -0.04 0.89 0.77 1h0rA1 ILE 98 H -0.03 0.64 0.33 -0.55 8.25 8.63 1h0rA1 ILE 98 HA -0.10 0.22 1.04 -0.75 4.18 4.58 1h0rA1 ILE 98 HB -0.06 -0.08 0.14 -0.04 1.89 1.86 1h0rA1 ILE 98 HG12 -0.02 0.06 -0.19 -0.04 1.49 1.30 1h0rA1 ILE 98 HG13 -0.04 0.04 -0.08 -0.04 1.21 1.09 1h0rA1 ILE 98 HG23 -0.14 -0.01 -0.21 -0.04 0.93 0.54 1h0rA1 ILE 98 HD13 -0.26 0.03 -0.22 -0.04 0.88 0.39 1h0rA1 GLU 99 H -0.08 0.61 0.31 -0.55 8.60 8.89 1h0rA1 GLU 99 HA -0.13 0.21 0.87 -0.75 4.29 4.48 1h0rA1 GLU 99 HB2 -0.04 0.03 0.05 -0.04 2.09 2.09 1h0rA1 GLU 99 HB3 -0.04 0.06 0.23 -0.04 1.99 2.20 1h0rA1 GLU 99 HG2 -0.13 -0.04 -0.17 -0.04 2.34 1.97 1h0rA1 GLU 99 HG3 -0.12 -0.02 0.06 -0.04 2.34 2.21 1h0rA1 VAL 100 H -0.27 0.63 0.28 -0.55 8.24 8.33 1h0rA1 VAL 100 HA -0.22 0.35 1.14 -0.75 4.13 4.64 1h0rA1 VAL 100 HB -0.44 -0.06 -0.14 -0.04 2.12 1.45 1h0rA1 VAL 100 HG13 -0.62 -0.05 -0.36 -0.04 0.97 -0.10 1h0rA1 VAL 100 HG23 -0.26 0.02 -0.28 -0.04 0.95 0.39 1h0rA1 HIS 101 H -0.07 0.80 0.36 -0.55 8.41 8.95 1h0rA1 HIS 101 HA -0.02 0.03 0.82 -0.75 4.63 4.71 1h0rA1 HIS 101 HB2 -0.01 -0.00 0.18 -0.04 3.26 3.39 1h0rA1 HIS 101 HB3 0.03 -0.05 0.09 -0.04 3.20 3.23 1h0rA1 HIS 101 HD2 -0.03 0.06 -0.22 -0.04 6.97 6.74 1h0rA1 HIS 101 HE1 -0.11 -0.06 0.01 -0.04 7.75 7.54 1h0rA1 ILE 102 H 0.16 0.11 0.12 -0.55 8.25 8.10 1h0rA1 ILE 102 HA 0.07 0.15 0.28 -0.75 4.18 3.93 1h0rA1 ILE 102 HB 0.32 -0.06 0.15 -0.04 1.89 2.26 1h0rA1 ILE 102 HG12 0.25 0.02 -0.21 -0.04 1.49 1.50 1h0rA1 ILE 102 HG13 0.15 -0.04 -0.06 -0.04 1.21 1.22 1h0rA1 ILE 102 HG23 0.18 0.02 -0.07 -0.04 0.93 1.02 1h0rA1 ILE 102 HD13 0.25 0.03 -0.00 -0.04 0.88 1.11 1h0rA1 SER 103 H 0.18 0.01 -0.00 -0.55 8.46 8.10 1h0rA1 SER 103 HA -0.00 0.25 0.78 -0.75 4.49 4.76 1h0rA1 SER 103 HB2 -0.12 0.08 0.03 -0.04 3.95 3.90 1h0rA1 SER 103 HB3 -0.20 0.06 -0.03 -0.04 3.93 3.72 1h0rA1 ASN 104 H -0.02 0.25 0.13 -0.55 8.53 8.34 1h0rA1 ASN 104 HA 0.02 0.12 0.78 -0.75 4.76 4.93 1h0rA1 ASN 104 HB2 0.01 0.12 0.14 -0.04 2.88 3.10 1h0rA1 ASN 104 HB3 -0.01 0.03 0.21 -0.04 2.79 2.98 1h0rA1 ASN 104 HD21 0.03 0.06 -0.07 -0.04 7.03 7.01 1h0rA1 ASN 104 HD22 0.01 0.06 0.01 -0.04 7.74 7.77 1h0rA1 VAL 105 H -0.08 0.29 -0.00 -0.55 8.24 7.90 1h0rA1 VAL 105 HA -0.15 0.00 0.17 -0.75 4.13 3.40 1h0rA1 VAL 105 HB -0.30 0.24 -0.01 -0.04 2.12 2.01 1h0rA1 VAL 105 HG13 -0.25 -0.00 -0.02 -0.04 0.97 0.65 1h0rA1 VAL 105 HG23 -0.50 0.00 -0.12 -0.04 0.95 0.29 1h0rA1 HIS 106 H 0.00 0.01 -0.56 -0.55 8.41 7.32 1h0rA1 HIS 106 HA -0.08 0.25 0.84 -0.75 4.63 4.88 1h0rA1 HIS 106 HB2 -0.04 -0.02 -0.08 -0.04 3.26 3.08 1h0rA1 HIS 106 HB3 -0.05 0.05 0.06 -0.04 3.20 3.22 1h0rA1 HIS 106 HD2 -0.04 -0.07 -0.09 -0.04 6.97 6.73 1h0rA1 HIS 106 HE1 -0.03 0.13 -0.00 -0.04 7.75 7.80 1h0rA1 ALA 107 H -0.02 0.42 -0.21 -0.55 8.40 8.04 1h0rA1 ALA 107 HA -0.02 0.22 0.82 -0.75 4.34 4.60 1h0rA1 ALA 107 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.46 1h0rA1 ARG 108 H -0.11 0.16 -0.61 -0.55 8.46 7.36 1h0rA1 ARG 108 HA -0.10 0.17 0.73 -0.75 4.34 4.38 1h0rA1 ARG 108 HB2 -0.19 0.11 0.01 -0.04 1.90 1.79 1h0rA1 ARG 108 HB3 -0.16 -0.14 0.13 -0.04 1.80 1.59 1h0rA1 ARG 108 HG2 -0.09 0.08 -0.15 -0.04 1.67 1.47 1h0rA1 ARG 108 HG3 -0.09 0.02 -0.45 -0.04 1.67 1.11 1h0rA1 ARG 108 HD2 -0.11 -0.04 -0.17 -0.04 3.22 2.87 1h0rA1 ARG 108 HD3 -0.09 -0.05 -0.22 -0.04 3.22 2.83 1h0rA1 GLU 109 H -0.31 0.08 0.10 -0.55 8.60 7.92 1h0rA1 GLU 109 HA -0.20 0.12 0.49 -0.75 4.29 3.94 1h0rA1 GLU 109 HB2 -1.23 -0.04 0.07 -0.04 2.09 0.85 1h0rA1 GLU 109 HB3 -0.52 -0.05 0.09 -0.04 1.99 1.47 1h0rA1 GLU 109 HG2 -0.05 0.04 0.04 -0.04 2.34 2.33 1h0rA1 GLU 109 HG3 -0.14 0.06 0.02 -0.04 2.34 2.23 1h0rA1 GLU 110 H -0.14 0.16 0.18 -0.55 8.60 8.26 1h0rA1 GLU 110 HA -0.11 0.17 0.41 -0.75 4.29 4.01 1h0rA1 GLU 110 HB2 -0.04 0.04 0.16 -0.04 2.09 2.21 1h0rA1 GLU 110 HB3 -0.01 -0.04 0.10 -0.04 1.99 2.00 1h0rA1 GLU 110 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 1h0rA1 GLU 110 HG3 -0.01 0.01 -0.11 -0.04 2.34 2.19 1h0rA1 PHE 111 H -0.22 0.04 -0.19 -0.55 8.34 7.41 1h0rA1 PHE 111 HA -0.07 0.13 0.27 -0.75 4.62 4.19 1h0rA1 PHE 111 HB2 -0.06 0.07 0.12 -0.04 3.15 3.24 1h0rA1 PHE 111 HB3 -0.05 -0.01 0.08 -0.04 3.06 3.05 1h0rA1 PHE 111 HD2 -0.13 0.03 -0.15 -0.04 7.28 6.99 1h0rA1 PHE 111 HE2 -0.03 0.00 -0.03 -0.04 7.38 7.28 1h0rA1 PHE 111 HZ -0.01 0.00 -0.01 -0.04 7.32 7.26 1h0rA1 ARG 112 H -0.61 0.41 -0.49 -0.55 8.46 7.22 1h0rA1 ARG 112 HA -1.03 0.08 0.42 -0.75 4.34 3.06 1h0rA1 ARG 112 HB2 -0.42 0.27 0.08 -0.04 1.90 1.79 1h0rA1 ARG 112 HB3 -0.32 -0.09 0.12 -0.04 1.80 1.47 1h0rA1 ARG 112 HG2 -0.29 -0.00 -0.03 -0.04 1.67 1.30 1h0rA1 ARG 112 HG3 -0.89 -0.10 -0.05 -0.04 1.67 0.60 1h0rA1 ARG 112 HD2 -0.22 0.01 0.01 -0.04 3.22 2.98 1h0rA1 ARG 112 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.10 1h0rA1 ARG 113 H -0.20 0.45 -0.32 -0.55 8.46 7.84 1h0rA1 ARG 113 HA -0.37 0.04 0.42 -0.75 4.34 3.68 1h0rA1 ARG 113 HB2 -0.01 0.09 0.10 -0.04 1.90 2.03 1h0rA1 ARG 113 HB3 0.11 -0.07 0.13 -0.04 1.80 1.94 1h0rA1 ARG 113 HG2 -0.15 0.02 -0.01 -0.04 1.67 1.49 1h0rA1 ARG 113 HG3 -0.14 0.07 0.04 -0.04 1.67 1.60 1h0rA1 ARG 113 HD2 -0.00 0.07 -0.03 -0.04 3.22 3.22 1h0rA1 ARG 113 HD3 0.01 -0.04 0.03 -0.04 3.22 3.18 1h0rA1 HIS 114 H -0.01 0.27 -0.30 -0.55 8.41 7.82 1h0rA1 HIS 114 HA -0.02 0.16 0.86 -0.75 4.63 4.87 1h0rA1 HIS 114 HB2 -0.05 0.01 -0.04 -0.04 3.26 3.14 1h0rA1 HIS 114 HB3 -0.06 0.02 0.05 -0.04 3.20 3.17 1h0rA1 HIS 114 HD2 -0.08 0.01 -0.02 -0.04 6.97 6.83 1h0rA1 HIS 114 HE1 -1.73 -0.05 -0.23 -0.04 7.75 5.69 1h0rA1 SER 115 H -0.50 0.27 0.08 -0.55 8.46 7.76 1h0rA1 SER 115 HA -0.16 0.26 0.82 -0.75 4.49 4.66 1h0rA1 SER 115 HB2 -0.06 0.10 -0.11 -0.04 3.95 3.83 1h0rA1 SER 115 HB3 -0.12 0.04 0.09 -0.04 3.93 3.90 1h0rA1 TYR 116 H -0.03 0.72 0.30 -0.55 8.29 8.72 1h0rA1 TYR 116 HA 0.00 0.11 0.48 -0.75 4.56 4.40 1h0rA1 TYR 116 HB2 0.02 0.07 0.07 -0.04 3.06 3.18 1h0rA1 TYR 116 HB3 0.03 -0.02 0.04 -0.04 2.98 2.99 1h0rA1 TYR 116 HD2 0.11 -0.01 -0.22 -0.04 7.15 6.99 1h0rA1 TYR 116 HE2 0.11 0.06 -0.12 -0.04 6.85 6.86 1h0rA1 LEU 117 H -0.00 -0.04 -0.27 -0.55 8.37 7.52 1h0rA1 LEU 117 HA 0.05 0.18 0.26 -0.75 4.35 4.09 1h0rA1 LEU 117 HB2 0.03 -0.06 0.05 -0.04 1.64 1.61 1h0rA1 LEU 117 HB3 0.01 0.06 -0.09 -0.04 1.64 1.59 1h0rA1 LEU 117 HG 0.05 -0.01 0.01 -0.04 1.64 1.65 1h0rA1 LEU 117 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 1h0rA1 LEU 117 HD23 0.03 0.02 -0.18 -0.04 0.89 0.72 1h0rA1 SER 118 H -0.03 -0.01 -0.13 -0.55 8.46 7.74 1h0rA1 SER 118 HA 0.00 0.02 0.24 -0.75 4.49 3.99 1h0rA1 SER 118 HB2 -0.03 0.09 0.01 -0.04 3.95 3.98 1h0rA1 SER 118 HB3 0.00 0.06 -0.05 -0.04 3.93 3.90 1h0rA1 PRO 119 HA 0.01 0.10 0.54 -0.51 4.44 4.59 1h0rA1 PRO 119 HB2 0.05 0.05 -0.02 -0.04 2.28 2.31 1h0rA1 PRO 119 HB3 0.04 -0.00 0.08 -0.04 2.02 2.09 1h0rA1 PRO 119 HG2 0.05 0.03 -0.01 -0.04 2.03 2.06 1h0rA1 PRO 119 HG3 0.02 -0.00 -0.02 -0.04 2.03 1.99 1h0rA1 PRO 119 HD2 0.02 0.20 -0.52 -0.04 3.68 3.33 1h0rA1 PRO 119 HD3 -0.04 0.02 -0.08 -0.04 3.65 3.51 1h0rA1 ILE 120 H 0.03 0.25 -0.27 -0.55 8.25 7.70 1h0rA1 ILE 120 HA 0.02 0.27 1.00 -0.75 4.18 4.71 1h0rA1 ILE 120 HB 0.02 0.05 0.07 -0.04 1.89 1.99 1h0rA1 ILE 120 HG12 0.05 -0.05 0.02 -0.04 1.49 1.47 1h0rA1 ILE 120 HG13 0.03 0.24 0.09 -0.04 1.21 1.53 1h0rA1 ILE 120 HG23 0.04 -0.03 -0.14 -0.04 0.93 0.76 1h0rA1 ILE 120 HD13 0.03 -0.03 -0.16 -0.04 0.88 0.68 1h0rA1 ALA 121 H 0.00 0.18 -0.12 -0.55 8.40 7.92 1h0rA1 ALA 121 HA -0.01 0.07 0.78 -0.75 4.34 4.42 1h0rA1 ALA 121 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.34 1h0rA1 THR 122 H -0.04 0.34 0.36 -0.55 8.28 8.40 1h0rA1 THR 122 HA -0.03 0.13 0.61 -0.75 4.39 4.35 1h0rA1 THR 122 HB -0.12 -0.01 0.15 -0.04 4.32 4.31 1h0rA1 THR 122 HG23 -0.06 -0.00 -0.05 -0.04 1.22 1.07 1h0rA1 GLY 123 H -0.11 0.30 0.23 -0.55 8.43 8.30 1h0rA1 GLY 123 HA2 -0.09 0.17 0.58 -0.51 4.01 4.15 1h0rA1 GLY 123 HA3 -0.19 0.02 0.25 -0.51 4.01 3.58 1h0rA1 VAL 124 H -0.08 0.26 0.17 -0.55 8.24 8.04 1h0rA1 VAL 124 HA -0.06 0.26 1.05 -0.75 4.13 4.63 1h0rA1 VAL 124 HB 0.01 -0.01 0.02 -0.04 2.12 2.11 1h0rA1 VAL 124 HG13 0.09 -0.04 -0.14 -0.04 0.97 0.84 1h0rA1 VAL 124 HG23 -0.00 0.01 -0.21 -0.04 0.95 0.71 1h0rA1 ILE 125 H -0.06 0.71 0.33 -0.55 8.25 8.68 1h0rA1 ILE 125 HA -0.02 0.16 0.89 -0.75 4.18 4.46 1h0rA1 ILE 125 HB -0.09 -0.02 0.15 -0.04 1.89 1.89 1h0rA1 ILE 125 HG12 -0.05 0.04 -0.03 -0.04 1.49 1.42 1h0rA1 ILE 125 HG13 -0.08 -0.02 -0.46 -0.04 1.21 0.61 1h0rA1 ILE 125 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.73 1h0rA1 ILE 125 HD13 -0.06 0.01 -0.12 -0.04 0.88 0.67 1h0rA1 VAL 126 H 0.03 0.29 0.14 -0.55 8.24 8.14 1h0rA1 VAL 126 HA 0.07 0.29 0.97 -0.75 4.13 4.71 1h0rA1 VAL 126 HB 0.09 0.03 0.15 -0.04 2.12 2.35 1h0rA1 VAL 126 HG13 0.15 0.03 -0.27 -0.04 0.97 0.85 1h0rA1 VAL 126 HG23 0.11 -0.00 -0.14 -0.04 0.95 0.88 1h0rA1 GLY 127 H 0.06 0.43 -0.24 -0.55 8.43 8.13 1h0rA1 GLY 127 HA2 0.02 -0.05 -0.01 -0.51 4.01 3.46 1h0rA1 GLY 127 HA3 0.02 0.06 0.38 -0.51 4.01 3.96 1h0rA1 LEU 128 H 0.02 0.14 -0.35 -0.55 8.37 7.63 1h0rA1 LEU 128 HA 0.02 0.21 0.64 -0.75 4.35 4.46 1h0rA1 LEU 128 HB2 0.00 -0.05 -0.06 -0.04 1.64 1.50 1h0rA1 LEU 128 HB3 0.01 -0.03 0.07 -0.04 1.64 1.65 1h0rA1 LEU 128 HG 0.01 0.07 -0.19 -0.04 1.64 1.49 1h0rA1 LEU 128 HD13 0.00 0.00 -0.05 -0.04 0.93 0.85 1h0rA1 LEU 128 HD23 0.01 0.03 -0.13 -0.04 0.89 0.76 1h0rA1 GLY 129 H 0.03 0.35 -0.35 -0.55 8.43 7.91 1h0rA1 GLY 129 HA2 0.07 0.12 0.31 -0.51 4.01 4.00 1h0rA1 GLY 129 HA3 0.05 0.02 0.37 -0.51 4.01 3.94 1h0rA1 ILE 130 H 0.08 0.17 0.16 -0.55 8.25 8.12 1h0rA1 ILE 130 HA 0.30 0.05 0.38 -0.75 4.18 4.16 1h0rA1 ILE 130 HB 0.07 -0.00 0.16 -0.04 1.89 2.08 1h0rA1 ILE 130 HG12 0.00 0.01 -0.02 -0.04 1.49 1.45 1h0rA1 ILE 130 HG13 0.17 -0.02 0.02 -0.04 1.21 1.35 1h0rA1 ILE 130 HG23 0.03 0.01 -0.10 -0.04 0.93 0.83 1h0rA1 ILE 130 HD13 0.09 -0.01 -0.01 -0.04 0.88 0.91 1h0rA1 GLN 131 H 0.06 0.20 -0.14 -0.55 8.47 8.04 1h0rA1 GLN 131 HA 0.06 0.03 0.33 -0.75 4.36 4.02 1h0rA1 GLN 131 HB2 0.04 0.04 0.10 -0.04 2.15 2.28 1h0rA1 GLN 131 HB3 0.03 0.06 -0.11 -0.04 2.02 1.96 1h0rA1 GLN 131 HG2 0.03 -0.05 0.05 -0.04 2.40 2.39 1h0rA1 GLN 131 HG3 0.03 0.00 0.01 -0.04 2.39 2.39 1h0rA1 GLN 131 HE21 0.02 0.03 -0.02 -0.04 6.97 6.95 1h0rA1 GLN 131 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66 1h0rA1 GLY 132 H 0.04 0.40 -0.58 -0.55 8.43 7.73 1h0rA1 GLY 132 HA2 -0.01 0.04 0.34 -0.51 4.01 3.88 1h0rA1 GLY 132 HA3 -0.07 0.07 0.10 -0.51 4.01 3.60 1h0rA1 TYR 133 H 0.13 0.32 -0.28 -0.55 8.29 7.91 1h0rA1 TYR 133 HA -0.01 0.05 0.44 -0.75 4.56 4.29 1h0rA1 TYR 133 HB2 -0.02 0.11 0.01 -0.04 3.06 3.12 1h0rA1 TYR 133 HB3 -0.02 0.02 -0.13 -0.04 2.98 2.81 1h0rA1 TYR 133 HD2 -0.02 0.10 -0.01 -0.04 7.15 7.18 1h0rA1 TYR 133 HE2 -0.00 -0.02 -0.12 -0.04 6.85 6.66 1h0rA1 LEU 134 H 0.12 0.22 -0.17 -0.55 8.37 8.00 1h0rA1 LEU 134 HA 0.06 0.06 0.46 -0.75 4.35 4.18 1h0rA1 LEU 134 HB2 0.05 0.12 0.12 -0.04 1.64 1.88 1h0rA1 LEU 134 HB3 0.03 0.02 0.02 -0.04 1.64 1.67 1h0rA1 LEU 134 HG 0.06 -0.01 -0.00 -0.04 1.64 1.65 1h0rA1 LEU 134 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.85 1h0rA1 LEU 134 HD23 0.02 -0.02 -0.17 -0.04 0.89 0.68 1h0rA1 LEU 135 H 0.04 0.55 -0.16 -0.55 8.37 8.25 1h0rA1 LEU 135 HA 0.05 0.07 0.32 -0.75 4.35 4.03 1h0rA1 LEU 135 HB2 0.01 0.06 0.09 -0.04 1.64 1.75 1h0rA1 LEU 135 HB3 0.03 -0.00 -0.01 -0.04 1.64 1.62 1h0rA1 LEU 135 HG 0.03 0.12 -0.06 -0.04 1.64 1.69 1h0rA1 LEU 135 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 1h0rA1 LEU 135 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.80 1h0rA1 ALA 136 H 0.02 0.49 -0.22 -0.55 8.40 8.14 1h0rA1 ALA 136 HA 0.03 0.02 0.38 -0.75 4.34 4.02 1h0rA1 ALA 136 HB3 -0.01 0.02 0.04 -0.04 1.41 1.41 1h0rA1 LEU 137 H 0.06 0.37 -0.41 -0.55 8.37 7.84 1h0rA1 LEU 137 HA 0.06 0.03 0.18 -0.75 4.35 3.86 1h0rA1 LEU 137 HB2 0.04 0.15 0.09 -0.04 1.64 1.88 1h0rA1 LEU 137 HB3 0.03 0.01 -0.11 -0.04 1.64 1.53 1h0rA1 LEU 137 HG 0.05 0.07 -0.03 -0.04 1.64 1.69 1h0rA1 LEU 137 HD13 0.01 -0.04 -0.08 -0.04 0.93 0.79 1h0rA1 LEU 137 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 1h0rA1 ARG 138 H 0.07 0.30 -0.42 -0.55 8.46 7.85 1h0rA1 ARG 138 HA 0.04 0.06 0.33 -0.75 4.34 4.02 1h0rA1 ARG 138 HB2 0.04 0.01 0.04 -0.04 1.90 1.95 1h0rA1 ARG 138 HB3 0.06 0.05 0.09 -0.04 1.80 1.96 1h0rA1 ARG 138 HG2 0.04 0.01 -0.15 -0.04 1.67 1.53 1h0rA1 ARG 138 HG3 0.03 0.02 0.01 -0.04 1.67 1.69 1h0rA1 ARG 138 HD2 0.04 -0.04 -0.05 -0.04 3.22 3.13 1h0rA1 ARG 138 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1h0rA1 TYR 139 H 0.18 0.50 -0.11 -0.55 8.29 8.31 1h0rA1 TYR 139 HA 0.10 0.01 0.51 -0.75 4.56 4.42 1h0rA1 TYR 139 HB2 0.00 -0.05 0.07 -0.04 3.06 3.04 1h0rA1 TYR 139 HB3 -0.01 0.13 0.12 -0.04 2.98 3.19 1h0rA1 TYR 139 HD2 -0.04 0.00 -0.15 -0.04 7.15 6.92 1h0rA1 TYR 139 HE2 -0.27 0.00 -0.07 -0.04 6.85 6.46 1h0rA1 LEU 140 H 0.18 0.42 -0.23 -0.55 8.37 8.19 1h0rA1 LEU 140 HA 0.03 0.03 0.30 -0.75 4.35 3.95 1h0rA1 LEU 140 HB2 0.07 0.10 0.02 -0.04 1.64 1.78 1h0rA1 LEU 140 HB3 0.06 0.06 -0.08 -0.04 1.64 1.63 1h0rA1 LEU 140 HG 0.18 0.07 -0.03 -0.04 1.64 1.83 1h0rA1 LEU 140 HD13 0.06 -0.03 -0.19 -0.04 0.93 0.73 1h0rA1 LEU 140 HD23 0.17 -0.01 -0.08 -0.04 0.89 0.92 1h0rA1 ALA 141 H 0.03 0.39 -0.21 -0.55 8.40 8.07 1h0rA1 ALA 141 HA -0.00 0.10 0.41 -0.75 4.34 4.09 1h0rA1 ALA 141 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1h0rA1 GLU 142 H -0.03 0.42 -0.22 -0.55 8.60 8.22 1h0rA1 GLU 142 HA -0.09 0.07 0.67 -0.75 4.29 4.19 1h0rA1 GLU 142 HB2 -0.06 0.07 0.15 -0.04 2.09 2.21 1h0rA1 GLU 142 HB3 -0.16 -0.09 0.11 -0.04 1.99 1.81 1h0rA1 GLU 142 HG2 -0.02 0.06 -0.00 -0.04 2.34 2.33 1h0rA1 GLU 142 HG3 -0.02 -0.10 0.01 -0.04 2.34 2.20 1h0rA1 HIS 143 H -0.06 0.28 -0.43 -0.55 8.41 7.65 1h0rA1 HIS 143 HA -0.15 0.14 0.84 -0.75 4.63 4.71 1h0rA1 HIS 143 HB2 -0.44 0.06 0.09 -0.04 3.26 2.93 1h0rA1 HIS 143 HB3 -0.16 -0.05 0.19 -0.04 3.20 3.13 1h0rA1 HIS 143 HD2 -0.07 -0.02 -0.00 -0.04 6.97 6.83 1h0rA1 HIS 143 HE1 -0.17 -0.08 -0.04 -0.04 7.75 7.42 1h0rA1 VAL 144 H -0.07 0.23 -0.53 -0.55 8.24 7.32 1h0rA1 VAL 144 HA -0.01 0.10 0.14 -0.75 4.13 3.61 1h0rA1 VAL 144 HB -0.01 -0.05 0.09 -0.04 2.12 2.11 1h0rA1 VAL 144 HG13 0.01 0.06 0.08 -0.04 0.97 1.09 1h0rA1 VAL 144 HG23 -0.01 0.07 -0.03 -0.04 0.95 0.94