============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 5 1.000 56.405 -62.293 -37.297 -99.200 -91.000 PHE 9 1.000 58.554 -66.315 -41.353 -99.200 -91.000 TYR 19 0.840 54.637 -87.323 -34.365 -99.200 -91.000 PHE 46 1.000 49.044 -75.033 -45.832 -99.200 -91.000 TRP 67 1.040 35.241 -72.955 -31.417 -99.200 -91.000 TRP6 67 1.020 33.992 -74.671 -32.460 -99.200 -91.000 TYR 81 0.840 46.093 -65.013 -42.991 -99.200 -91.000 TYR 83 0.840 47.556 -75.250 -40.355 -99.200 -91.000 TYR 86 0.840 43.160 -69.618 -29.063 -99.200 -91.000 TYR 90 0.840 56.187 -73.766 -25.176 -99.200 -91.000 PHE 92 1.000 57.177 -64.203 -25.022 -99.200 -91.000 TYR 103 0.840 61.207 -71.827 -27.492 -99.200 -91.000 TYR 104 0.840 53.078 -67.804 -29.697 -99.200 -91.000 PHE 106 1.000 50.235 -72.644 -32.527 -99.200 -91.000 TYR 117 0.840 61.427 -58.086 -36.458 -99.200 -91.000 TYR 129 0.840 42.235 -66.731 -32.200 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3houT1 SER 2 HA -0.00 -0.16 0.06 -0.75 4.49 3.63 3houT1 SER 2 HB2 0.00 0.03 0.17 -0.04 3.95 4.12 3houT1 SER 2 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.98 3houT1 ASN 3 H 0.04 0.26 0.08 -0.55 8.53 8.36 3houT1 ASN 3 HA 0.03 0.08 0.64 -0.75 4.76 4.75 3houT1 ASN 3 HB2 0.04 0.00 -0.09 -0.04 2.88 2.79 3houT1 ASN 3 HB3 0.04 0.09 -0.01 -0.04 2.79 2.87 3houT1 ASN 3 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.95 3houT1 ASN 3 HD22 0.03 -0.02 -0.11 -0.04 7.74 7.59 3houT1 THR 4 H 0.04 0.12 0.10 -0.55 8.28 7.99 3houT1 THR 4 HA 0.07 0.08 0.40 -0.75 4.39 4.18 3houT1 THR 4 HB 0.06 0.03 -0.01 -0.04 4.32 4.36 3houT1 THR 4 HG23 0.09 -0.10 0.04 -0.04 1.22 1.21 3houT1 LEU 5 H 0.12 -0.04 0.21 -0.55 8.37 8.11 3houT1 LEU 5 HA 0.12 0.26 0.79 -0.75 4.35 4.77 3houT1 LEU 5 HB2 0.14 -0.19 0.04 -0.04 1.64 1.59 3houT1 LEU 5 HB3 0.15 -0.01 -0.12 -0.04 1.64 1.61 3houT1 LEU 5 HG 0.10 -0.03 -0.32 -0.04 1.64 1.36 3houT1 LEU 5 HD13 0.13 0.01 -0.00 -0.04 0.93 1.03 3houT1 LEU 5 HD23 0.09 0.10 0.08 -0.04 0.89 1.12 3houT1 PHE 6 H 0.18 0.03 0.16 -0.55 8.34 8.16 3houT1 PHE 6 HA 0.10 0.08 0.39 -0.75 4.62 4.43 3houT1 PHE 6 HB2 0.07 0.15 -0.05 -0.04 3.15 3.27 3houT1 PHE 6 HB3 0.05 -0.03 -0.22 -0.04 3.06 2.83 3houT1 PHE 6 HD2 0.10 -0.03 -0.30 -0.04 7.28 7.01 3houT1 PHE 6 HE2 0.32 -0.02 -0.14 -0.04 7.38 7.50 3houT1 PHE 6 HZ 0.41 0.00 -0.09 -0.04 7.32 7.60 3houT1 ASP 7 H -0.75 0.27 0.14 -0.55 8.40 7.51 3houT1 ASP 7 HA 0.07 0.40 0.81 -0.75 4.63 5.16 3houT1 ASP 7 HB2 -0.00 -0.07 -0.26 -0.04 2.71 2.34 3houT1 ASP 7 HB3 -0.10 -0.03 -0.02 -0.04 2.70 2.51 3houT1 ASP 8 H 0.10 0.52 0.28 -0.55 8.40 8.76 3houT1 ASP 8 HA -0.12 0.03 0.39 -0.75 4.63 4.17 3houT1 ASP 8 HB2 -0.40 0.30 0.16 -0.04 2.71 2.73 3houT1 ASP 8 HB3 0.00 -0.03 -0.21 -0.04 2.70 2.42 3houT1 ILE 9 H -0.14 0.17 0.20 -0.55 8.25 7.93 3houT1 ILE 9 HA 0.19 0.40 1.12 -0.75 4.18 5.14 3houT1 ILE 9 HB -0.03 -0.04 0.12 -0.04 1.89 1.90 3houT1 ILE 9 HG12 0.06 0.05 -0.14 -0.04 1.49 1.42 3houT1 ILE 9 HG13 0.00 -0.14 -0.14 -0.04 1.21 0.90 3houT1 ILE 9 HG23 0.07 0.03 -0.16 -0.04 0.93 0.83 3houT1 ILE 9 HD13 0.00 0.01 -0.04 -0.04 0.88 0.81 3houT1 PHE 10 H 0.41 0.53 0.34 -0.55 8.34 9.06 3houT1 PHE 10 HA 0.05 0.27 0.98 -0.75 4.62 5.17 3houT1 PHE 10 HB2 0.05 -0.05 -0.13 -0.04 3.15 2.99 3houT1 PHE 10 HB3 0.05 -0.05 -0.27 -0.04 3.06 2.74 3houT1 PHE 10 HD2 0.08 0.09 -0.34 -0.04 7.28 7.07 3houT1 PHE 10 HE2 0.22 0.05 -0.27 -0.04 7.38 7.34 3houT1 PHE 10 HZ 0.47 -0.03 -0.17 -0.04 7.32 7.56 3houT1 GLN 11 H 0.19 0.38 0.22 -0.55 8.47 8.72 3houT1 GLN 11 HA 0.10 0.67 1.08 -0.75 4.36 5.45 3houT1 GLN 11 HB2 0.06 0.03 -0.13 -0.04 2.15 2.07 3houT1 GLN 11 HB3 0.06 -0.04 0.10 -0.04 2.02 2.10 3houT1 GLN 11 HG2 0.04 0.01 -0.22 -0.04 2.40 2.19 3houT1 GLN 11 HG3 0.05 -0.05 -0.05 -0.04 2.39 2.30 3houT1 GLN 11 HE21 0.02 0.02 -0.11 -0.04 6.97 6.86 3houT1 GLN 11 HE22 0.03 -0.01 -0.28 -0.04 7.69 7.39 3houT1 VAL 12 H 0.07 0.26 0.19 -0.55 8.24 8.21 3houT1 VAL 12 HA 0.04 0.05 0.24 -0.75 4.13 3.71 3houT1 VAL 12 HB 0.02 -0.25 0.14 -0.04 2.12 1.99 3houT1 VAL 12 HG13 0.01 0.01 -0.38 -0.04 0.97 0.57 3houT1 VAL 12 HG23 0.04 0.05 -0.07 -0.04 0.95 0.93 3houT1 SER 13 H 0.04 0.49 0.76 -0.55 8.46 9.20 3houT1 SER 13 HA 0.03 0.01 0.54 -0.75 4.49 4.32 3houT1 SER 13 HB2 0.04 -0.08 0.22 -0.04 3.95 4.08 3houT1 SER 13 HB3 0.02 0.08 0.30 -0.04 3.93 4.29 3houT1 GLU 14 H 0.02 0.33 0.21 -0.55 8.60 8.62 3houT1 GLU 14 HA 0.01 0.07 0.48 -0.75 4.29 4.09 3houT1 GLU 14 HB2 0.01 0.15 -0.08 -0.04 2.09 2.12 3houT1 GLU 14 HB3 0.01 -0.05 -0.07 -0.04 1.99 1.84 3houT1 GLU 14 HG2 0.01 0.12 -0.18 -0.04 2.34 2.25 3houT1 GLU 14 HG3 0.01 -0.01 0.13 -0.04 2.34 2.43 3houT1 VAL 15 H 0.00 0.20 0.18 -0.55 8.24 8.07 3houT1 VAL 15 HA 0.00 0.18 0.84 -0.75 4.13 4.40 3houT1 VAL 15 HB -0.01 -0.05 0.14 -0.04 2.12 2.17 3houT1 VAL 15 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.78 3houT1 VAL 15 HG23 -0.02 0.08 -0.28 -0.04 0.95 0.70 3houT1 ASP 16 H 0.02 0.56 0.22 -0.55 8.40 8.66 3houT1 ASP 16 HA 0.01 0.27 1.04 -0.75 4.63 5.20 3houT1 ASP 16 HB2 0.01 0.04 -0.09 -0.04 2.71 2.63 3houT1 ASP 16 HB3 0.02 0.08 0.14 -0.04 2.70 2.89 3houT1 PRO 17 HA 0.09 0.28 0.87 -0.51 4.44 5.17 3houT1 PRO 17 HB2 0.05 -0.02 0.13 -0.04 2.28 2.40 3houT1 PRO 17 HB3 0.05 0.06 -0.03 -0.04 2.02 2.06 3houT1 PRO 17 HG2 0.02 -0.02 0.16 -0.04 2.03 2.14 3houT1 PRO 17 HG3 0.02 0.07 0.05 -0.04 2.03 2.13 3houT1 PRO 17 HD2 0.01 0.12 0.18 -0.04 3.68 3.96 3houT1 PRO 17 HD3 0.02 0.20 0.00 -0.04 3.65 3.83 3houT1 GLY 18 H 0.01 0.22 -0.09 -0.55 8.43 8.02 3houT1 GLY 18 HA2 -0.05 0.08 0.45 -0.51 4.01 3.98 3houT1 GLY 18 HA3 -0.09 0.04 0.34 -0.51 4.01 3.79 3houT1 ARG 19 H -0.04 0.35 0.29 -0.55 8.46 8.51 3houT1 ARG 19 HA -0.03 0.00 0.33 -0.75 4.34 3.88 3houT1 ARG 19 HB2 -0.29 0.34 0.21 -0.04 1.90 2.12 3houT1 ARG 19 HB3 -0.11 -0.04 0.27 -0.04 1.80 1.87 3houT1 ARG 19 HG2 -0.08 -0.06 -0.14 -0.04 1.67 1.35 3houT1 ARG 19 HG3 -0.10 0.01 -0.06 -0.04 1.67 1.49 3houT1 ARG 19 HD2 -0.04 -0.00 0.05 -0.04 3.22 3.19 3houT1 ARG 19 HD3 -0.03 -0.00 0.06 -0.04 3.22 3.20 3houT1 TYR 20 H 0.09 0.21 -0.34 -0.55 8.29 7.70 3houT1 TYR 20 HA 0.01 0.14 0.86 -0.75 4.56 4.81 3houT1 TYR 20 HB2 0.01 -0.03 -0.07 -0.04 3.06 2.93 3houT1 TYR 20 HB3 0.01 -0.11 0.16 -0.04 2.98 3.00 3houT1 TYR 20 HD2 0.01 0.02 0.10 -0.04 7.15 7.23 3houT1 TYR 20 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.78 3houT1 ASN 21 H 0.13 0.21 0.00 -0.55 8.53 8.32 3houT1 ASN 21 HA 0.05 0.08 0.27 -0.75 4.76 4.41 3houT1 ASN 21 HB2 0.04 -0.00 0.01 -0.04 2.88 2.88 3houT1 ASN 21 HB3 0.03 0.04 0.06 -0.04 2.79 2.88 3houT1 ASN 21 HD21 0.03 0.01 0.00 -0.04 7.03 7.03 3houT1 ASN 21 HD22 0.03 0.02 0.00 -0.04 7.74 7.75 3houT1 LYS 22 H 0.02 -0.01 -0.38 -0.55 8.42 7.49 3houT1 LYS 22 HA 0.02 0.28 0.94 -0.75 4.32 4.80 3houT1 LYS 22 HB2 -0.03 -0.00 -0.05 -0.04 1.87 1.75 3houT1 LYS 22 HB3 -0.01 -0.05 0.09 -0.04 1.79 1.79 3houT1 LYS 22 HG2 0.01 0.15 -0.22 -0.04 1.46 1.36 3houT1 LYS 22 HG3 0.00 -0.08 -0.27 -0.04 1.46 1.06 3houT1 LYS 22 HD2 -0.02 -0.00 -0.05 -0.04 1.69 1.58 3houT1 LYS 22 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 3houT1 LYS 22 HE2 0.00 0.04 -0.05 -0.04 2.99 2.94 3houT1 LYS 22 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 3houT1 VAL 23 H 0.04 0.28 -0.03 -0.55 8.24 7.98 3houT1 VAL 23 HA 0.04 0.20 1.12 -0.75 4.13 4.74 3houT1 VAL 23 HB -0.18 -0.07 -0.02 -0.04 2.12 1.81 3houT1 VAL 23 HG13 0.03 -0.00 -0.24 -0.04 0.97 0.72 3houT1 VAL 23 HG23 -0.03 -0.01 -0.28 -0.04 0.95 0.59 3houT1 CYS 24 H 0.06 0.55 0.36 -0.55 8.50 8.92 3houT1 CYS 24 HA 0.09 0.25 0.96 -0.75 4.58 5.12 3houT1 CYS 24 HB2 0.02 0.00 0.01 -0.04 2.97 2.96 3houT1 CYS 24 HB3 0.03 -0.06 -0.18 -0.04 2.97 2.71 3houT1 ARG 25 H 0.06 0.81 0.43 -0.55 8.46 9.21 3houT1 ARG 25 HA 0.05 0.16 0.95 -0.75 4.34 4.75 3houT1 ARG 25 HB2 0.07 -0.02 0.07 -0.04 1.90 1.97 3houT1 ARG 25 HB3 0.04 -0.00 0.22 -0.04 1.80 2.02 3houT1 ARG 25 HG2 0.02 -0.00 -0.25 -0.04 1.67 1.40 3houT1 ARG 25 HG3 0.03 0.01 -0.13 -0.04 1.67 1.55 3houT1 ARG 25 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.18 3houT1 ARG 25 HD3 0.03 -0.01 -0.09 -0.04 3.22 3.12 3houT1 ILE 26 H 0.01 1.00 0.45 -0.55 8.25 9.16 3houT1 ILE 26 HA 0.00 0.30 1.11 -0.75 4.18 4.85 3houT1 ILE 26 HB -0.01 0.14 0.07 -0.04 1.89 2.05 3houT1 ILE 26 HG12 -0.01 -0.01 -0.15 -0.04 1.49 1.28 3houT1 ILE 26 HG13 -0.00 -0.08 -0.33 -0.04 1.21 0.76 3houT1 ILE 26 HG23 -0.02 -0.05 -0.31 -0.04 0.93 0.52 3houT1 ILE 26 HD13 -0.03 0.02 -0.18 -0.04 0.88 0.65 3houT1 GLU 27 H 0.00 0.40 0.30 -0.55 8.60 8.75 3houT1 GLU 27 HA -0.02 0.37 0.95 -0.75 4.29 4.84 3houT1 GLU 27 HB2 0.01 -0.04 0.15 -0.04 2.09 2.16 3houT1 GLU 27 HB3 0.01 -0.00 0.11 -0.04 1.99 2.07 3houT1 GLU 27 HG2 -0.01 0.06 0.17 -0.04 2.34 2.52 3houT1 GLU 27 HG3 -0.00 0.10 -0.35 -0.04 2.34 2.04 3houT1 ALA 28 H 0.01 0.46 0.27 -0.55 8.40 8.58 3houT1 ALA 28 HA 0.07 0.08 0.99 -0.75 4.34 4.73 3houT1 ALA 28 HB3 0.10 -0.05 -0.40 -0.04 1.41 1.02 3houT1 ALA 29 H 0.12 0.31 0.30 -0.55 8.40 8.59 3houT1 ALA 29 HA 0.20 0.26 0.93 -0.75 4.34 4.97 3houT1 ALA 29 HB3 0.06 0.02 0.08 -0.04 1.41 1.52 3houT1 SER 30 H 0.05 0.37 0.26 -0.55 8.46 8.59 3houT1 SER 30 HA -0.48 0.16 0.68 -0.75 4.49 4.10 3houT1 SER 30 HB2 -0.39 0.02 0.13 -0.04 3.95 3.67 3houT1 SER 30 HB3 -0.08 0.24 0.30 -0.04 3.93 4.36 3houT1 THR 31 H -0.21 0.60 0.28 -0.55 8.28 8.41 3houT1 THR 31 HA -0.05 0.14 0.60 -0.75 4.39 4.32 3houT1 THR 31 HB -0.07 -0.04 0.22 -0.04 4.32 4.39 3houT1 THR 31 HG23 -0.03 -0.00 0.06 -0.04 1.22 1.21 3houT1 THR 32 H -0.10 0.40 -0.96 -0.55 8.28 7.07 3houT1 THR 32 HA -0.08 0.11 0.42 -0.75 4.39 4.08 3houT1 THR 32 HB -0.16 -0.17 0.14 -0.04 4.32 4.09 3houT1 THR 32 HG23 -0.15 0.01 0.06 -0.04 1.22 1.10 3houT1 GLN 33 H -0.12 0.11 0.13 -0.55 8.47 8.04 3houT1 GLN 33 HA -0.04 0.12 0.49 -0.75 4.36 4.18 3houT1 GLN 33 HB2 0.02 0.02 0.25 -0.04 2.15 2.40 3houT1 GLN 33 HB3 0.09 -0.19 0.09 -0.04 2.02 1.96 3houT1 GLN 33 HG2 0.01 0.01 0.04 -0.04 2.40 2.43 3houT1 GLN 33 HG3 -0.07 0.07 0.07 -0.04 2.39 2.43 3houT1 GLN 33 HE21 -0.82 0.04 0.03 -0.04 6.97 6.19 3houT1 GLN 33 HE22 -1.28 -0.02 0.01 -0.04 7.69 6.36 3houT1 ASP 34 H 0.00 0.19 0.18 -0.55 8.40 8.23 3houT1 ASP 34 HA 0.01 0.21 0.65 -0.75 4.63 4.75 3houT1 ASP 34 HB2 0.01 -0.03 0.15 -0.04 2.71 2.80 3houT1 ASP 34 HB3 0.01 0.01 0.21 -0.04 2.70 2.89 3houT1 GLN 35 H 0.06 -0.15 -0.81 -0.55 8.47 7.03 3houT1 GLN 35 HA 0.05 0.24 0.78 -0.75 4.36 4.67 3houT1 GLN 35 HB2 0.14 -0.07 -0.02 -0.04 2.15 2.16 3houT1 GLN 35 HB3 0.07 0.06 0.06 -0.04 2.02 2.17 3houT1 GLN 35 HG2 0.05 0.10 -0.11 -0.04 2.40 2.40 3houT1 GLN 35 HG3 0.06 -0.18 -0.11 -0.04 2.39 2.12 3houT1 GLN 35 HE21 0.07 0.05 -0.04 -0.04 6.97 7.01 3houT1 GLN 35 HE22 0.05 0.01 -0.03 -0.04 7.69 7.67 3houT1 CYS 36 H 0.11 -0.06 -0.06 -0.55 8.50 7.95 3houT1 CYS 36 HA 0.15 0.26 0.34 -0.75 4.58 4.58 3houT1 CYS 36 HB2 0.28 -0.14 0.23 -0.04 2.97 3.30 3houT1 CYS 36 HB3 0.09 -0.00 0.30 -0.04 2.97 3.31 3houT1 LYS 37 H 0.08 0.12 0.29 -0.55 8.42 8.34 3houT1 LYS 37 HA 0.13 0.15 0.78 -0.75 4.32 4.63 3houT1 LYS 37 HB2 0.00 -0.04 -0.02 -0.04 1.87 1.77 3houT1 LYS 37 HB3 0.02 -0.02 0.02 -0.04 1.79 1.78 3houT1 LYS 37 HG2 0.05 -0.01 -0.12 -0.04 1.46 1.33 3houT1 LYS 37 HG3 0.04 0.18 -0.09 -0.04 1.46 1.55 3houT1 LYS 37 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.58 3houT1 LYS 37 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.58 3houT1 LYS 37 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.92 3houT1 LYS 37 HE3 0.02 0.04 -0.02 -0.04 2.99 2.98 3houT1 LEU 38 H 0.04 0.23 0.24 -0.55 8.37 8.33 3houT1 LEU 38 HA -0.11 0.39 0.85 -0.75 4.35 4.72 3houT1 LEU 38 HB2 -0.34 0.04 -0.19 -0.04 1.64 1.12 3houT1 LEU 38 HB3 -0.23 -0.04 0.04 -0.04 1.64 1.37 3houT1 LEU 38 HG -0.24 -0.06 -0.34 -0.04 1.64 0.96 3houT1 LEU 38 HD13 -0.22 -0.04 0.10 -0.04 0.93 0.72 3houT1 LEU 38 HD23 -0.78 -0.02 -0.15 -0.04 0.89 -0.10 3houT1 THR 39 H -0.11 0.59 0.39 -0.55 8.28 8.61 3houT1 THR 39 HA -0.03 0.34 1.04 -0.75 4.39 4.98 3houT1 THR 39 HB -0.04 -0.16 0.18 -0.04 4.32 4.26 3houT1 THR 39 HG23 0.01 0.00 -0.06 -0.04 1.22 1.13 3houT1 LEU 40 H -0.02 0.78 0.37 -0.55 8.37 8.95 3houT1 LEU 40 HA 0.02 0.22 0.94 -0.75 4.35 4.77 3houT1 LEU 40 HB2 -0.08 -0.00 -0.23 -0.04 1.64 1.29 3houT1 LEU 40 HB3 -0.06 -0.07 -0.06 -0.04 1.64 1.41 3houT1 LEU 40 HG 0.01 0.21 -0.27 -0.04 1.64 1.55 3houT1 LEU 40 HD13 0.14 0.02 0.01 -0.04 0.93 1.06 3houT1 LEU 40 HD23 -0.15 -0.03 -0.18 -0.04 0.89 0.50 3houT1 ASP 41 H 0.08 0.62 0.28 -0.55 8.40 8.83 3houT1 ASP 41 HA 0.06 0.12 0.84 -0.75 4.63 4.90 3houT1 ASP 41 HB2 0.10 -0.01 0.19 -0.04 2.71 2.95 3houT1 ASP 41 HB3 0.08 0.01 -0.01 -0.04 2.70 2.74 3houT1 ILE 42 H 0.06 0.73 0.40 -0.55 8.25 8.89 3houT1 ILE 42 HA 0.15 0.19 0.94 -0.75 4.18 4.70 3houT1 ILE 42 HB 0.03 -0.00 -0.02 -0.04 1.89 1.85 3houT1 ILE 42 HG12 -0.20 0.03 -0.19 -0.04 1.49 1.09 3houT1 ILE 42 HG13 -0.11 0.18 -0.39 -0.04 1.21 0.85 3houT1 ILE 42 HG23 0.24 -0.03 -0.40 -0.04 0.93 0.71 3houT1 ILE 42 HD13 -0.04 0.02 -0.28 -0.04 0.88 0.54 3houT1 ASN 43 H 0.44 0.22 0.08 -0.55 8.53 8.71 3houT1 ASN 43 HA 0.08 0.25 0.74 -0.75 4.76 5.08 3houT1 ASN 43 HB2 0.08 0.04 0.14 -0.04 2.88 3.10 3houT1 ASN 43 HB3 0.06 0.02 0.24 -0.04 2.79 3.07 3houT1 ASN 43 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 3houT1 ASN 43 HD22 -0.02 0.04 0.03 -0.04 7.74 7.75 3houT1 VAL 44 H 0.06 0.33 0.17 -0.55 8.24 8.26 3houT1 VAL 44 HA 0.02 0.36 0.12 -0.75 4.13 3.89 3houT1 VAL 44 HB 0.02 0.03 -0.10 -0.04 2.12 2.02 3houT1 VAL 44 HG13 -0.05 -0.03 0.10 -0.04 0.97 0.95 3houT1 VAL 44 HG23 0.01 0.05 -0.02 -0.04 0.95 0.95 3houT1 GLU 45 H 0.05 0.03 -0.92 -0.55 8.60 7.21 3houT1 GLU 45 HA 0.02 0.22 0.87 -0.75 4.29 4.65 3houT1 GLU 45 HB2 0.01 0.01 0.01 -0.04 2.09 2.09 3houT1 GLU 45 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 3houT1 GLU 45 HG2 0.01 0.01 -0.04 -0.04 2.34 2.27 3houT1 GLU 45 HG3 0.01 0.03 0.07 -0.04 2.34 2.41 3houT1 LEU 46 H 0.05 0.14 0.03 -0.55 8.37 8.05 3houT1 LEU 46 HA 0.03 0.18 0.77 -0.75 4.35 4.58 3houT1 LEU 46 HB2 -0.09 0.03 0.10 -0.04 1.64 1.63 3houT1 LEU 46 HB3 -0.05 0.02 0.20 -0.04 1.64 1.78 3houT1 LEU 46 HG -0.03 -0.08 0.01 -0.04 1.64 1.50 3houT1 LEU 46 HD13 -0.07 0.00 0.03 -0.04 0.93 0.85 3houT1 LEU 46 HD23 -0.01 0.02 -0.14 -0.04 0.89 0.72 3houT1 PHE 47 H 0.13 -0.02 -0.59 -0.55 8.34 7.30 3houT1 PHE 47 HA 0.08 0.08 0.24 -0.75 4.62 4.27 3houT1 PHE 47 HB2 0.17 0.30 0.30 -0.04 3.15 3.87 3houT1 PHE 47 HB3 0.45 -0.12 -0.02 -0.04 3.06 3.32 3houT1 PHE 47 HD2 0.14 -0.05 -0.06 -0.04 7.28 7.27 3houT1 PHE 47 HE2 0.01 -0.04 -0.14 -0.04 7.38 7.17 3houT1 PHE 47 HZ 0.05 -0.13 -0.20 -0.04 7.32 7.00 3houT1 PRO 48 HA -0.15 0.04 0.42 -0.51 4.44 4.24 3houT1 PRO 48 HB2 -0.11 -0.01 -0.05 -0.04 2.28 2.06 3houT1 PRO 48 HB3 -0.07 0.01 0.04 -0.04 2.02 1.96 3houT1 PRO 48 HG2 -0.01 0.02 0.00 -0.04 2.03 1.99 3houT1 PRO 48 HG3 -0.02 0.19 -0.04 -0.04 2.03 2.11 3houT1 PRO 48 HD2 -0.00 0.11 0.06 -0.04 3.68 3.81 3houT1 PRO 48 HD3 0.06 0.14 -0.12 -0.04 3.65 3.68 3houT1 VAL 49 H -0.16 0.18 0.03 -0.55 8.24 7.75 3houT1 VAL 49 HA -0.24 0.13 0.57 -0.75 4.13 3.84 3houT1 VAL 49 HB -0.14 -0.07 -0.06 -0.04 2.12 1.81 3houT1 VAL 49 HG13 -0.05 -0.02 -0.33 -0.04 0.97 0.52 3houT1 VAL 49 HG23 -0.54 0.04 -0.40 -0.04 0.95 0.01 3houT1 ALA 50 H -0.07 0.22 0.01 -0.55 8.40 8.01 3houT1 ALA 50 HA -0.03 0.09 0.77 -0.75 4.34 4.41 3houT1 ALA 50 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 3houT1 ALA 51 H -0.01 0.07 0.11 -0.55 8.40 8.02 3houT1 ALA 51 HA 0.01 -0.08 0.18 -0.75 4.34 3.69 3houT1 ALA 51 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 3houT1 GLN 52 H 0.02 0.46 0.24 -0.55 8.47 8.64 3houT1 GLN 52 HA 0.03 -0.03 0.33 -0.75 4.36 3.93 3houT1 GLN 52 HB2 0.01 0.37 0.47 -0.04 2.15 2.96 3houT1 GLN 52 HB3 0.02 -0.07 0.17 -0.04 2.02 2.10 3houT1 GLN 52 HG2 0.01 -0.02 -0.32 -0.04 2.40 2.03 3houT1 GLN 52 HG3 0.01 -0.03 -0.07 -0.04 2.39 2.27 3houT1 GLN 52 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.91 3houT1 GLN 52 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.65 3houT1 ASP 53 H 0.04 -0.10 0.23 -0.55 8.40 8.03 3houT1 ASP 53 HA 0.04 0.21 0.81 -0.75 4.63 4.94 3houT1 ASP 53 HB2 0.04 -0.08 -0.11 -0.04 2.71 2.51 3houT1 ASP 53 HB3 0.07 -0.00 -0.15 -0.04 2.70 2.58 3houT1 SER 54 H 0.06 0.19 0.12 -0.55 8.46 8.29 3houT1 SER 54 HA 0.08 0.36 0.88 -0.75 4.49 5.06 3houT1 SER 54 HB2 0.05 0.01 0.05 -0.04 3.95 4.02 3houT1 SER 54 HB3 0.04 -0.01 0.07 -0.04 3.93 3.99 3houT1 LEU 55 H 0.15 0.49 0.25 -0.55 8.37 8.70 3houT1 LEU 55 HA 0.13 0.31 1.02 -0.75 4.35 5.06 3houT1 LEU 55 HB2 0.13 -0.06 -0.02 -0.04 1.64 1.64 3houT1 LEU 55 HB3 0.12 0.04 -0.12 -0.04 1.64 1.64 3houT1 LEU 55 HG 0.13 -0.10 -0.60 -0.04 1.64 1.03 3houT1 LEU 55 HD13 0.10 -0.00 -0.21 -0.04 0.93 0.78 3houT1 LEU 55 HD23 0.30 0.05 -0.20 -0.04 0.89 0.99 3houT1 THR 56 H 0.13 0.43 0.31 -0.55 8.28 8.60 3houT1 THR 56 HA 0.19 0.19 1.01 -0.75 4.39 5.03 3houT1 THR 56 HB 0.15 -0.12 0.23 -0.04 4.32 4.54 3houT1 THR 56 HG23 0.15 0.01 -0.11 -0.04 1.22 1.23 3houT1 VAL 57 H 0.35 0.59 0.39 -0.55 8.24 9.02 3houT1 VAL 57 HA 0.08 0.38 0.92 -0.75 4.13 4.76 3houT1 VAL 57 HB 0.57 -0.05 0.01 -0.04 2.12 2.61 3houT1 VAL 57 HG13 -0.02 0.02 -0.03 -0.04 0.97 0.90 3houT1 VAL 57 HG23 -0.14 0.00 -0.14 -0.04 0.95 0.63 3houT1 THR 58 H 0.02 0.30 0.35 -0.55 8.28 8.39 3houT1 THR 58 HA 0.25 0.29 0.71 -0.75 4.39 4.88 3houT1 THR 58 HB -0.15 0.03 0.01 -0.04 4.32 4.17 3houT1 THR 58 HG23 0.09 -0.13 0.17 -0.04 1.22 1.31 3houT1 ILE 59 H 0.09 0.04 0.15 -0.55 8.25 7.98 3houT1 ILE 59 HA -0.01 0.37 0.70 -0.75 4.18 4.49 3houT1 ILE 59 HB 0.14 -0.22 -0.00 -0.04 1.89 1.76 3houT1 ILE 59 HG12 -0.16 0.12 0.06 -0.04 1.49 1.47 3houT1 ILE 59 HG13 0.01 -0.02 -0.67 -0.04 1.21 0.48 3houT1 ILE 59 HG23 0.05 -0.10 0.00 -0.04 0.93 0.83 3houT1 ILE 59 HD13 -0.19 -0.01 -0.15 -0.04 0.88 0.49 3houT1 ALA 60 H 0.11 0.03 0.12 -0.55 8.40 8.11 3houT1 ALA 60 HA 0.11 0.08 0.42 -0.75 4.34 4.19 3houT1 ALA 60 HB3 0.05 0.04 -0.00 -0.04 1.41 1.46 3houT1 SER 61 H 0.11 0.29 0.10 -0.55 8.46 8.41 3houT1 SER 61 HA 0.32 0.06 0.81 -0.75 4.49 4.92 3houT1 SER 61 HB2 0.16 0.04 0.20 -0.04 3.95 4.31 3houT1 SER 61 HB3 0.18 -0.02 -0.03 -0.04 3.93 4.02 3houT1 SER 62 H -0.01 0.46 -0.09 -0.55 8.46 8.28 3houT1 SER 62 HA -0.19 0.09 0.24 -0.75 4.49 3.88 3houT1 SER 62 HB2 0.00 0.36 0.08 -0.04 3.95 4.34 3houT1 SER 62 HB3 -0.02 -0.07 -0.37 -0.04 3.93 3.43 3houT1 LEU 63 H -0.18 0.16 0.14 -0.55 8.37 7.95 3houT1 LEU 63 HA -0.17 0.18 0.56 -0.75 4.35 4.18 3houT1 LEU 63 HB2 -0.25 0.07 0.00 -0.04 1.64 1.42 3houT1 LEU 63 HB3 -0.16 -0.24 0.18 -0.04 1.64 1.38 3houT1 LEU 63 HG -1.06 0.00 -0.73 -0.04 1.64 -0.18 3houT1 LEU 63 HD13 -0.28 0.01 -0.09 -0.04 0.93 0.53 3houT1 LEU 63 HD23 -0.21 0.02 -0.03 -0.04 0.89 0.63 3houT1 ASN 64 H -0.07 0.19 -0.01 -0.55 8.53 8.09 3houT1 ASN 64 HA -0.04 0.17 0.72 -0.75 4.76 4.85 3houT1 ASN 64 HB2 -0.03 0.09 0.09 -0.04 2.88 3.00 3houT1 ASN 64 HB3 -0.04 0.04 0.04 -0.04 2.79 2.80 3houT1 ASN 64 HD21 -0.09 0.09 0.04 -0.04 7.03 7.04 3houT1 ASN 64 HD22 -0.08 0.12 -0.51 -0.04 7.74 7.23 3houT1 THR 76 HA 0.08 -0.03 0.13 -0.75 4.39 3.81 3houT1 THR 76 HB 0.13 -0.04 0.08 -0.04 4.32 4.44 3houT1 THR 76 HG23 0.14 -0.00 0.00 -0.04 1.22 1.32 3houT1 ARG 77 H 0.10 0.34 0.10 -0.55 8.46 8.46 3houT1 ARG 77 HA 0.07 0.01 0.27 -0.75 4.34 3.94 3houT1 ARG 77 HB2 0.05 0.42 0.17 -0.04 1.90 2.50 3houT1 ARG 77 HB3 0.04 0.05 -0.12 -0.04 1.80 1.73 3houT1 ARG 77 HG2 0.04 -0.14 0.14 -0.04 1.67 1.67 3houT1 ARG 77 HG3 0.05 -0.01 0.15 -0.04 1.67 1.82 3houT1 ARG 77 HD2 0.02 -0.00 0.03 -0.04 3.22 3.23 3houT1 ARG 77 HD3 0.03 -0.05 0.05 -0.04 3.22 3.21 3houT1 SER 78 H 0.06 0.10 0.10 -0.55 8.46 8.18 3houT1 SER 78 HA 0.12 -0.03 0.40 -0.75 4.49 4.24 3houT1 SER 78 HB2 0.06 -0.04 0.13 -0.04 3.95 4.07 3houT1 SER 78 HB3 0.05 -0.01 0.10 -0.04 3.93 4.03 3houT1 TRP 79 H 0.31 0.02 0.22 -0.55 7.97 7.98 3houT1 TRP 79 HA 0.00 0.08 0.51 -0.75 4.62 4.46 3houT1 TRP 79 HB2 0.01 0.00 0.14 -0.04 3.23 3.35 3houT1 TRP 79 HB3 0.01 -0.06 0.09 -0.04 3.23 3.23 3houT1 TRP 79 HD1 -0.02 -0.03 0.04 -0.04 7.22 7.17 3houT1 TRP 79 HE1 -0.01 -0.03 0.00 -0.04 10.20 10.13 3houT1 TRP 79 HE3 0.00 -0.06 -0.34 -0.04 7.59 7.15 3houT1 TRP 79 HZ2 -0.01 -0.04 -0.04 -0.04 7.44 7.32 3houT1 TRP 79 HZ3 0.00 -0.06 -0.17 -0.04 7.13 6.86 3houT1 TRP 79 HH2 -0.00 -0.07 -0.07 -0.04 7.19 7.01 3houT1 ARG 80 H -0.89 0.18 0.22 -0.55 8.46 7.42 3houT1 ARG 80 HA -0.31 0.16 0.91 -0.75 4.34 4.34 3houT1 ARG 80 HB2 -0.39 -0.01 0.08 -0.04 1.90 1.54 3houT1 ARG 80 HB3 -0.31 0.03 -0.02 -0.04 1.80 1.46 3houT1 ARG 80 HG2 -0.12 0.01 -0.09 -0.04 1.67 1.43 3houT1 ARG 80 HG3 -0.13 0.07 -0.17 -0.04 1.67 1.39 3houT1 ARG 80 HD2 -0.13 -0.01 -0.04 -0.04 3.22 3.01 3houT1 ARG 80 HD3 -0.13 -0.01 -0.05 -0.04 3.22 2.99 3houT1 PRO 81 HA -0.61 0.07 0.35 -0.51 4.44 3.74 3houT1 PRO 81 HB2 -0.12 -0.04 0.03 -0.04 2.28 2.11 3houT1 PRO 81 HB3 -0.02 0.01 0.13 -0.04 2.02 2.10 3houT1 PRO 81 HG2 -0.03 0.02 0.04 -0.04 2.03 2.01 3houT1 PRO 81 HG3 0.04 0.04 0.03 -0.04 2.03 2.10 3houT1 PRO 81 HD2 -0.20 0.09 0.06 -0.04 3.68 3.60 3houT1 PRO 81 HD3 -0.17 0.16 0.20 -0.04 3.65 3.80 3houT1 PRO 82 HA -0.12 0.18 0.48 -0.51 4.44 4.48 3houT1 PRO 82 HB2 -0.04 -0.07 0.13 -0.04 2.28 2.26 3houT1 PRO 82 HB3 -0.02 0.11 0.11 -0.04 2.02 2.18 3houT1 PRO 82 HG2 -0.04 -0.07 0.14 -0.04 2.03 2.01 3houT1 PRO 82 HG3 -0.01 0.09 0.10 -0.04 2.03 2.17 3houT1 PRO 82 HD2 -0.04 0.09 0.18 -0.04 3.68 3.87 3houT1 PRO 82 HD3 0.01 0.15 0.15 -0.04 3.65 3.92 3houT1 GLN 83 H -0.06 0.17 0.06 -0.55 8.47 8.09 3houT1 GLN 83 HA -0.05 0.02 0.35 -0.75 4.36 3.92 3houT1 GLN 83 HB2 -0.08 -0.05 -0.18 -0.04 2.15 1.79 3houT1 GLN 83 HB3 -0.11 0.35 -0.01 -0.04 2.02 2.22 3houT1 GLN 83 HG2 -0.06 0.01 -0.02 -0.04 2.40 2.29 3houT1 GLN 83 HG3 -0.05 -0.04 0.05 -0.04 2.39 2.31 3houT1 GLN 83 HE21 -0.06 -0.01 -0.04 -0.04 6.97 6.83 3houT1 GLN 83 HE22 -0.06 0.01 -0.05 -0.04 7.69 7.55 3houT1 ALA 84 H -0.09 0.31 -2.36 -0.55 8.40 5.72 3houT1 ALA 84 HA -0.06 0.11 0.16 -0.75 4.34 3.80 3houT1 ALA 84 HB3 -0.08 0.03 0.01 -0.04 1.41 1.34 3houT1 GLY 85 H -0.04 -0.01 -1.16 -0.55 8.43 6.67 3houT1 GLY 85 HA2 -0.02 0.02 0.26 -0.51 4.01 3.76 3houT1 GLY 85 HA3 -0.02 -0.00 0.18 -0.51 4.01 3.65 3houT1 ASP 86 H -0.03 0.19 -0.69 -0.55 8.40 7.31 3houT1 ASP 86 HA -0.02 0.17 0.73 -0.75 4.63 4.75 3houT1 ASP 86 HB2 -0.02 -0.08 -0.11 -0.04 2.71 2.46 3houT1 ASP 86 HB3 -0.02 -0.02 0.15 -0.04 2.70 2.77 3houT1 ARG 87 H -0.03 0.48 0.10 -0.55 8.46 8.46 3houT1 ARG 87 HA -0.03 0.06 0.59 -0.75 4.34 4.20 3houT1 ARG 87 HB2 -0.05 -0.03 0.06 -0.04 1.90 1.84 3houT1 ARG 87 HB3 -0.05 0.09 0.12 -0.04 1.80 1.92 3houT1 ARG 87 HG2 -0.05 -0.05 0.11 -0.04 1.67 1.64 3houT1 ARG 87 HG3 -0.05 0.08 -0.08 -0.04 1.67 1.57 3houT1 ARG 87 HD2 -0.09 -0.02 0.01 -0.04 3.22 3.08 3houT1 ARG 87 HD3 -0.08 -0.02 0.02 -0.04 3.22 3.10 3houT1 SER 88 H -0.04 0.06 0.15 -0.55 8.46 8.08 3houT1 SER 88 HA -0.03 0.04 0.42 -0.75 4.49 4.17 3houT1 SER 88 HB2 -0.05 0.02 0.03 -0.04 3.95 3.91 3houT1 SER 88 HB3 -0.04 -0.05 0.19 -0.04 3.93 3.99 3houT1 LEU 89 H -0.02 0.06 0.09 -0.55 8.37 7.95 3houT1 LEU 89 HA -0.03 0.09 0.50 -0.75 4.35 4.16 3houT1 LEU 89 HB2 -0.00 -0.13 0.14 -0.04 1.64 1.61 3houT1 LEU 89 HB3 -0.02 0.19 0.15 -0.04 1.64 1.92 3houT1 LEU 89 HG -0.02 -0.10 -0.19 -0.04 1.64 1.30 3houT1 LEU 89 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.87 3houT1 LEU 89 HD23 -0.02 0.04 -0.08 -0.04 0.89 0.79 3houT1 ALA 90 H -0.05 0.50 0.20 -0.55 8.40 8.51 3houT1 ALA 90 HA 0.03 0.05 0.37 -0.75 4.34 4.04 3houT1 ALA 90 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.37 3houT1 ASP 91 H 0.02 -0.15 -1.86 -0.55 8.40 5.86 3houT1 ASP 91 HA 0.09 0.05 0.27 -0.75 4.63 4.28 3houT1 ASP 91 HB2 0.04 0.02 0.13 -0.04 2.71 2.85 3houT1 ASP 91 HB3 0.02 -0.05 0.02 -0.04 2.70 2.65 3houT1 ASP 92 H 0.15 0.20 -0.76 -0.55 8.40 7.45 3houT1 ASP 92 HA -0.02 0.09 0.33 -0.75 4.63 4.28 3houT1 ASP 92 HB2 -0.08 0.01 0.04 -0.04 2.71 2.63 3houT1 ASP 92 HB3 -0.21 -0.03 0.19 -0.04 2.70 2.60 3houT1 TYR 93 H 0.24 0.48 -0.88 -0.55 8.29 7.58 3houT1 TYR 93 HA -0.03 0.12 0.80 -0.75 4.56 4.69 3houT1 TYR 93 HB2 -0.03 -0.02 -0.13 -0.04 3.06 2.84 3houT1 TYR 93 HB3 -0.06 0.12 -0.18 -0.04 2.98 2.83 3houT1 TYR 93 HD2 -0.02 -0.09 -0.39 -0.04 7.15 6.62 3houT1 TYR 93 HE2 0.01 0.04 -0.16 -0.04 6.85 6.70 3houT1 ASP 94 H 0.04 0.58 0.31 -0.55 8.40 8.78 3houT1 ASP 94 HA -0.01 0.22 0.95 -0.75 4.63 5.03 3houT1 ASP 94 HB2 -0.28 0.03 0.14 -0.04 2.71 2.56 3houT1 ASP 94 HB3 -0.04 0.03 0.21 -0.04 2.70 2.86 3houT1 TYR 95 H 0.04 0.06 -0.14 -0.55 8.29 7.69 3houT1 TYR 95 HA -0.10 0.06 0.41 -0.75 4.56 4.17 3houT1 TYR 95 HB2 -0.58 0.32 0.02 -0.04 3.06 2.78 3houT1 TYR 95 HB3 -0.37 -0.10 -0.00 -0.04 2.98 2.47 3houT1 TYR 95 HD2 0.14 0.07 -0.44 -0.04 7.15 6.87 3houT1 TYR 95 HE2 0.04 -0.02 -0.12 -0.04 6.85 6.71 3houT1 VAL 96 H -0.02 0.24 0.10 -0.55 8.24 8.01 3houT1 VAL 96 HA 0.01 0.40 1.15 -0.75 4.13 4.93 3houT1 VAL 96 HB 0.03 -0.04 0.11 -0.04 2.12 2.18 3houT1 VAL 96 HG13 0.06 0.04 -0.12 -0.04 0.97 0.91 3houT1 VAL 96 HG23 -0.02 -0.05 -0.18 -0.04 0.95 0.65 3houT1 MET 97 H -0.10 0.34 0.20 -0.55 8.47 8.36 3houT1 MET 97 HA -0.05 0.20 0.94 -0.75 4.52 4.86 3houT1 MET 97 HB2 -0.68 -0.03 0.01 -0.04 2.15 1.41 3houT1 MET 97 HB3 -0.52 -0.01 0.09 -0.04 2.03 1.55 3houT1 MET 97 HG2 0.07 0.04 -0.01 -0.04 2.63 2.68 3houT1 MET 97 HG3 0.58 -0.05 -0.21 -0.04 2.56 2.84 3houT1 MET 97 HE3 -0.15 -0.01 -0.07 -0.04 2.10 1.84 3houT1 TYR 98 H -0.04 0.29 0.20 -0.55 8.29 8.19 3houT1 TYR 98 HA -0.24 0.26 0.83 -0.75 4.56 4.66 3houT1 TYR 98 HB2 -0.26 0.03 -0.15 -0.04 3.06 2.63 3houT1 TYR 98 HB3 -0.13 -0.05 0.06 -0.04 2.98 2.81 3houT1 TYR 98 HD2 -0.47 0.02 -0.10 -0.04 7.15 6.56 3houT1 TYR 98 HE2 -0.20 -0.14 -0.07 -0.04 6.85 6.40 3houT1 GLY 99 H -0.08 0.57 0.19 -0.55 8.43 8.56 3houT1 GLY 99 HA2 -0.01 -0.04 0.66 -0.51 4.01 4.11 3houT1 GLY 99 HA3 0.45 0.05 0.39 -0.51 4.01 4.39 3houT1 THR 100 H -0.02 0.51 0.42 -0.55 8.28 8.65 3houT1 THR 100 HA 0.05 0.63 1.11 -0.75 4.39 5.42 3houT1 THR 100 HB -0.02 -0.12 0.05 -0.04 4.32 4.18 3houT1 THR 100 HG23 -0.01 0.03 0.03 -0.04 1.22 1.23 3houT1 ALA 101 H -0.02 0.40 0.19 -0.55 8.40 8.42 3houT1 ALA 101 HA -0.64 0.22 1.03 -0.75 4.34 4.20 3houT1 ALA 101 HB3 -0.44 0.03 0.04 -0.04 1.41 0.99 3houT1 TYR 102 H -0.22 0.32 0.25 -0.55 8.29 8.10 3houT1 TYR 102 HA -0.06 0.28 1.11 -0.75 4.56 5.14 3houT1 TYR 102 HB2 -0.07 -0.02 0.01 -0.04 3.06 2.93 3houT1 TYR 102 HB3 -0.08 0.01 -0.05 -0.04 2.98 2.82 3houT1 TYR 102 HD2 -0.12 0.05 -0.09 -0.04 7.15 6.95 3houT1 TYR 102 HE2 -0.16 0.00 -0.34 -0.04 6.85 6.31 3houT1 LYS 103 H -0.43 0.12 0.27 -0.55 8.42 7.82 3houT1 LYS 103 HA 0.09 0.31 1.07 -0.75 4.32 5.04 3houT1 LYS 103 HB2 -0.12 0.02 -0.11 -0.04 1.87 1.62 3houT1 LYS 103 HB3 -0.19 -0.05 0.03 -0.04 1.79 1.53 3houT1 LYS 103 HG2 0.07 -0.05 -0.11 -0.04 1.46 1.33 3houT1 LYS 103 HG3 0.01 0.08 0.06 -0.04 1.46 1.57 3houT1 LYS 103 HD2 -0.12 0.02 -0.04 -0.04 1.69 1.51 3houT1 LYS 103 HD3 -0.12 -0.04 -0.07 -0.04 1.68 1.40 3houT1 LYS 103 HE2 0.03 0.01 -0.11 -0.04 2.99 2.88 3houT1 LYS 103 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.94 3houT1 PHE 104 H 0.24 0.22 0.06 -0.55 8.34 8.30 3houT1 PHE 104 HA -0.05 0.24 0.99 -0.75 4.62 5.05 3houT1 PHE 104 HB2 -0.04 -0.02 0.16 -0.04 3.15 3.20 3houT1 PHE 104 HB3 -0.04 0.02 0.10 -0.04 3.06 3.10 3houT1 PHE 104 HD2 -0.08 -0.14 -0.43 -0.04 7.28 6.59 3houT1 PHE 104 HE2 -0.14 0.15 -0.12 -0.04 7.38 7.23 3houT1 PHE 104 HZ -0.06 0.31 -0.41 -0.04 7.32 7.13 3houT1 GLU 105 H 0.08 0.29 0.06 -0.55 8.60 8.49 3houT1 GLU 105 HA 0.07 0.04 0.49 -0.75 4.29 4.13 3houT1 GLU 105 HB2 0.31 -0.01 0.03 -0.04 2.09 2.38 3houT1 GLU 105 HB3 0.07 -0.01 0.05 -0.04 1.99 2.06 3houT1 GLU 105 HG2 0.05 -0.02 -0.17 -0.04 2.34 2.16 3houT1 GLU 105 HG3 0.06 0.00 0.02 -0.04 2.34 2.38 3houT1 GLU 106 H 0.03 0.16 0.12 -0.55 8.60 8.37 3houT1 GLU 106 HA 0.00 0.19 0.89 -0.75 4.29 4.62 3houT1 GLU 106 HB2 0.02 -0.01 0.21 -0.04 2.09 2.27 3houT1 GLU 106 HB3 0.01 -0.07 0.15 -0.04 1.99 2.04 3houT1 GLU 106 HG2 0.02 0.03 -0.06 -0.04 2.34 2.29 3houT1 GLU 106 HG3 0.03 0.08 -0.08 -0.04 2.34 2.33 3houT1 VAL 107 H -0.02 0.24 0.06 -0.55 8.24 7.98 3houT1 VAL 107 HA 0.01 -0.03 0.35 -0.75 4.13 3.70 3houT1 VAL 107 HB -0.01 0.11 0.18 -0.04 2.12 2.36 3houT1 VAL 107 HG13 -0.00 -0.02 0.06 -0.04 0.97 0.97 3houT1 VAL 107 HG23 -0.04 -0.03 -0.09 -0.04 0.95 0.75 3houT1 SER 108 H 0.01 1.00 -0.27 -0.55 8.46 8.66 3houT1 SER 108 HA 0.01 0.03 0.24 -0.75 4.49 4.01 3houT1 SER 108 HB2 0.01 -0.12 0.16 -0.04 3.95 3.96 3houT1 SER 108 HB3 0.01 0.02 0.05 -0.04 3.93 3.96 3houT1 LYS 109 H 0.01 0.11 0.12 -0.55 8.42 8.10 3houT1 LYS 109 HA 0.01 0.02 0.37 -0.75 4.32 3.97 3houT1 LYS 109 HB2 0.01 0.01 -0.11 -0.04 1.87 1.74 3houT1 LYS 109 HB3 0.01 0.17 0.30 -0.04 1.79 2.23 3houT1 LYS 109 HG2 0.01 0.01 0.03 -0.04 1.46 1.48 3houT1 LYS 109 HG3 0.01 0.00 0.04 -0.04 1.46 1.47 3houT1 LYS 109 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 3houT1 LYS 109 HD3 0.02 0.02 0.03 -0.04 1.68 1.70 3houT1 LYS 109 HE2 0.02 0.01 -0.00 -0.04 2.99 2.97 3houT1 LYS 109 HE3 0.02 0.00 -0.01 -0.04 2.99 2.95 3houT1 ASP 110 H 0.01 0.17 0.25 -0.55 8.40 8.29 3houT1 ASP 110 HA 0.01 0.10 0.46 -0.75 4.63 4.44 3houT1 ASP 110 HB2 0.02 -0.00 0.18 -0.04 2.71 2.87 3houT1 ASP 110 HB3 0.02 0.06 -0.09 -0.04 2.70 2.65 3houT1 LEU 111 H 0.00 0.66 0.10 -0.55 8.37 8.59 3houT1 LEU 111 HA -0.01 0.37 0.98 -0.75 4.35 4.93 3houT1 LEU 111 HB2 -0.00 0.33 0.24 -0.04 1.64 2.17 3houT1 LEU 111 HB3 -0.01 -0.06 0.09 -0.04 1.64 1.62 3houT1 LEU 111 HG 0.02 -0.12 -0.00 -0.04 1.64 1.49 3houT1 LEU 111 HD13 0.01 0.01 0.06 -0.04 0.93 0.97 3houT1 LEU 111 HD23 0.02 0.03 0.09 -0.04 0.89 0.99 3houT1 ILE 112 H -0.06 0.28 0.08 -0.55 8.25 8.00 3houT1 ILE 112 HA -0.05 0.10 0.88 -0.75 4.18 4.36 3houT1 ILE 112 HB -0.03 -0.00 -0.10 -0.04 1.89 1.71 3houT1 ILE 112 HG12 -0.02 -0.05 -0.13 -0.04 1.49 1.25 3houT1 ILE 112 HG13 -0.10 0.11 -0.03 -0.04 1.21 1.16 3houT1 ILE 112 HG23 -0.12 -0.02 -0.24 -0.04 0.93 0.52 3houT1 ILE 112 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.77 3houT1 ALA 113 H -0.12 0.68 0.26 -0.55 8.40 8.68 3houT1 ALA 113 HA -0.24 0.29 0.93 -0.75 4.34 4.56 3houT1 ALA 113 HB3 -0.23 -0.04 0.05 -0.04 1.41 1.15 3houT1 VAL 114 H -0.40 0.18 0.23 -0.55 8.24 7.69 3houT1 VAL 114 HA -0.57 0.30 1.26 -0.75 4.13 4.37 3houT1 VAL 114 HB -0.72 0.10 -0.03 -0.04 2.12 1.42 3houT1 VAL 114 HG13 -1.59 0.01 -0.13 -0.04 0.97 -0.78 3houT1 VAL 114 HG23 -0.26 -0.03 -0.03 -0.04 0.95 0.59 3houT1 TYR 115 H -0.30 0.61 0.43 -0.55 8.29 8.48 3houT1 TYR 115 HA -0.32 0.43 1.31 -0.75 4.56 5.23 3houT1 TYR 115 HB2 -1.04 -0.30 0.31 -0.04 3.06 1.98 3houT1 TYR 115 HB3 -1.15 0.03 0.10 -0.04 2.98 1.92 3houT1 TYR 115 HD2 -0.22 0.11 -0.03 -0.04 7.15 6.96 3houT1 TYR 115 HE2 -0.09 -0.04 -0.08 -0.04 6.85 6.60 3houT1 TYR 116 H -0.04 0.67 0.43 -0.55 8.29 8.80 3houT1 TYR 116 HA -0.08 0.34 1.18 -0.75 4.56 5.25 3houT1 TYR 116 HB2 -0.25 -0.05 -0.02 -0.04 3.06 2.70 3houT1 TYR 116 HB3 -0.64 0.02 -0.21 -0.04 2.98 2.10 3houT1 TYR 116 HD2 -0.09 -0.01 -0.42 -0.04 7.15 6.59 3houT1 TYR 116 HE2 -0.04 0.11 -0.15 -0.04 6.85 6.73 3houT1 SER 117 H -0.02 0.79 0.38 -0.55 8.46 9.06 3houT1 SER 117 HA -0.21 0.24 0.93 -0.75 4.49 4.70 3houT1 SER 117 HB2 -0.17 0.00 -0.07 -0.04 3.95 3.67 3houT1 SER 117 HB3 -0.14 0.00 0.11 -0.04 3.93 3.86 3houT1 PHE 118 H -0.16 1.03 0.08 -0.55 8.34 8.74 3houT1 PHE 118 HA -0.02 0.20 1.01 -0.75 4.62 5.05 3houT1 PHE 118 HB2 0.03 -0.02 0.22 -0.04 3.15 3.34 3houT1 PHE 118 HB3 0.02 0.04 0.10 -0.04 3.06 3.18 3houT1 PHE 118 HD2 0.00 0.06 -0.45 -0.04 7.28 6.85 3houT1 PHE 118 HE2 -0.07 0.07 -0.24 -0.04 7.38 7.10 3houT1 PHE 118 HZ -0.22 0.00 -0.23 -0.04 7.32 6.84 3houT1 GLY 119 H 0.01 0.22 -0.07 -0.55 8.43 8.03 3houT1 GLY 119 HA2 -0.02 0.02 0.29 -0.51 4.01 3.78 3houT1 GLY 119 HA3 0.01 0.08 0.37 -0.51 4.01 3.96 3houT1 GLY 120 H -0.04 0.03 -0.42 -0.55 8.43 7.45 3houT1 GLY 120 HA2 -0.04 -0.02 0.27 -0.51 4.01 3.71 3houT1 GLY 120 HA3 -0.02 0.26 0.91 -0.51 4.01 4.65 3houT1 LEU 121 H 0.06 0.49 -0.23 -0.55 8.37 8.15 3houT1 LEU 121 HA 0.06 -0.01 0.52 -0.75 4.35 4.16 3houT1 LEU 121 HB2 0.25 0.04 0.16 -0.04 1.64 2.06 3houT1 LEU 121 HB3 0.17 0.10 0.02 -0.04 1.64 1.89 3houT1 LEU 121 HG 0.07 0.10 0.01 -0.04 1.64 1.78 3houT1 LEU 121 HD13 0.13 -0.01 -0.17 -0.04 0.93 0.84 3houT1 LEU 121 HD23 0.00 -0.03 -0.14 -0.04 0.89 0.68 3houT1 LEU 122 H 0.05 0.08 0.25 -0.55 8.37 8.20 3houT1 LEU 122 HA -0.06 0.27 0.97 -0.75 4.35 4.78 3houT1 LEU 122 HB2 0.07 -0.05 0.07 -0.04 1.64 1.69 3houT1 LEU 122 HB3 0.14 -0.06 0.18 -0.04 1.64 1.86 3houT1 LEU 122 HG 0.02 0.18 0.07 -0.04 1.64 1.88 3houT1 LEU 122 HD13 0.08 -0.01 -0.00 -0.04 0.93 0.95 3houT1 LEU 122 HD23 0.01 -0.03 -0.11 -0.04 0.89 0.71 3houT1 MET 123 H 0.05 0.24 0.34 -0.55 8.47 8.55 3houT1 MET 123 HA -0.00 0.15 0.61 -0.75 4.52 4.52 3houT1 MET 123 HB2 0.08 0.07 0.09 -0.04 2.15 2.36 3houT1 MET 123 HB3 -0.05 -0.04 -0.05 -0.04 2.03 1.85 3houT1 MET 123 HG2 -0.08 0.03 -0.23 -0.04 2.63 2.32 3houT1 MET 123 HG3 -0.05 0.01 0.08 -0.04 2.56 2.56 3houT1 MET 123 HE3 -0.08 -0.00 -0.09 -0.04 2.10 1.89 3houT1 ARG 124 H -0.09 0.57 0.44 -0.55 8.46 8.82 3houT1 ARG 124 HA -0.38 0.39 1.17 -0.75 4.34 4.77 3houT1 ARG 124 HB2 -0.19 -0.05 -0.06 -0.04 1.90 1.57 3houT1 ARG 124 HB3 -0.16 -0.07 0.07 -0.04 1.80 1.60 3houT1 ARG 124 HG2 -0.45 0.13 -0.04 -0.04 1.67 1.27 3houT1 ARG 124 HG3 -1.25 -0.01 -0.02 -0.04 1.67 0.34 3houT1 ARG 124 HD2 -0.10 -0.03 -0.08 -0.04 3.22 2.97 3houT1 ARG 124 HD3 -0.14 -0.03 -0.15 -0.04 3.22 2.85 3houT1 LEU 125 H -0.36 0.39 0.38 -0.55 8.37 8.23 3houT1 LEU 125 HA -0.16 0.38 1.03 -0.75 4.35 4.85 3houT1 LEU 125 HB2 -0.25 0.02 -0.06 -0.04 1.64 1.31 3houT1 LEU 125 HB3 -0.27 -0.10 0.07 -0.04 1.64 1.30 3houT1 LEU 125 HG -0.19 -0.01 0.16 -0.04 1.64 1.56 3houT1 LEU 125 HD13 -0.22 0.07 0.07 -0.04 0.93 0.80 3houT1 LEU 125 HD23 -0.83 -0.02 -0.06 -0.04 0.89 -0.06 3houT1 GLU 126 H -0.04 0.34 0.35 -0.55 8.60 8.71 3houT1 GLU 126 HA -0.12 0.43 0.82 -0.75 4.29 4.67 3houT1 GLU 126 HB2 -0.01 -0.32 0.16 -0.04 2.09 1.89 3houT1 GLU 126 HB3 -0.02 0.08 0.13 -0.04 1.99 2.14 3houT1 GLU 126 HG2 -0.10 0.07 0.02 -0.04 2.34 2.28 3houT1 GLU 126 HG3 -0.11 -0.04 -0.44 -0.04 2.34 1.70 3houT1 GLY 127 H -0.05 0.34 0.15 -0.55 8.43 8.33 3houT1 GLY 127 HA2 0.09 -0.03 0.21 -0.51 4.01 3.76 3houT1 GLY 127 HA3 -0.02 0.04 0.82 -0.51 4.01 4.34 3houT1 ASN 128 H -0.93 0.02 0.09 -0.55 8.53 7.16 3houT1 ASN 128 HA -0.24 -0.06 0.28 -0.75 4.76 4.00 3houT1 ASN 128 HB2 -0.04 0.29 0.95 -0.04 2.88 4.03 3houT1 ASN 128 HB3 0.03 -0.02 0.31 -0.04 2.79 3.07 3houT1 ASN 128 HD21 0.01 -0.09 0.02 -0.04 7.03 6.93 3houT1 ASN 128 HD22 0.01 0.60 0.27 -0.04 7.74 8.59 3houT1 TYR 129 H -0.62 -0.17 0.24 -0.55 8.29 7.19 3houT1 TYR 129 HA 0.04 0.25 0.78 -0.75 4.56 4.87 3houT1 TYR 129 HB2 0.02 0.04 0.06 -0.04 3.06 3.14 3houT1 TYR 129 HB3 0.02 0.12 0.09 -0.04 2.98 3.17 3houT1 TYR 129 HD2 0.03 0.15 -0.22 -0.04 7.15 7.06 3houT1 TYR 129 HE2 0.04 0.05 0.02 -0.04 6.85 6.93 3houT1 ARG 130 H -0.17 -0.10 0.14 -0.55 8.46 7.78 3houT1 ARG 130 HA 0.11 0.22 0.65 -0.75 4.34 4.57 3houT1 ARG 130 HB2 0.01 0.00 0.18 -0.04 1.90 2.05 3houT1 ARG 130 HB3 0.11 -0.42 0.35 -0.04 1.80 1.80 3houT1 ARG 130 HG2 0.34 0.09 0.11 -0.04 1.67 2.18 3houT1 ARG 130 HG3 0.27 0.16 0.12 -0.04 1.67 2.18 3houT1 ARG 130 HD2 0.37 0.10 0.03 -0.04 3.22 3.68 3houT1 ARG 130 HD3 -0.17 -0.38 0.10 -0.04 3.22 2.73 3houT1 ASN 131 H 0.06 0.35 -1.05 -0.55 8.53 7.35 3houT1 ASN 131 HA 0.05 0.11 0.29 -0.75 4.76 4.45 3houT1 ASN 131 HB2 0.05 0.04 -0.05 -0.04 2.88 2.88 3houT1 ASN 131 HB3 0.04 0.06 -0.03 -0.04 2.79 2.82 3houT1 ASN 131 HD21 0.03 0.16 -0.29 -0.04 7.03 6.88 3houT1 ASN 131 HD22 0.02 0.03 -0.14 -0.04 7.74 7.61 3houT1 LEU 132 H 0.07 0.10 -0.21 -0.55 8.37 7.78 3houT1 LEU 132 HA 0.06 0.22 0.69 -0.75 4.35 4.56 3houT1 LEU 132 HB2 0.05 -0.02 0.02 -0.04 1.64 1.64 3houT1 LEU 132 HB3 0.05 0.04 0.17 -0.04 1.64 1.85 3houT1 LEU 132 HG 0.04 -0.04 -0.16 -0.04 1.64 1.43 3houT1 LEU 132 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 3houT1 LEU 132 HD23 0.03 0.03 0.00 -0.04 0.89 0.91 3houT1 ASN 133 H 0.09 0.16 -0.62 -0.55 8.53 7.61 3houT1 ASN 133 HA 0.09 0.27 1.04 -0.75 4.76 5.40 3houT1 ASN 133 HB2 0.12 -0.27 0.21 -0.04 2.88 2.90 3houT1 ASN 133 HB3 0.14 0.28 0.17 -0.04 2.79 3.34 3houT1 ASN 133 HD21 0.08 0.03 -0.07 -0.04 7.03 7.03 3houT1 ASN 133 HD22 0.11 -0.05 0.02 -0.04 7.74 7.77 3houT1 ASN 134 H 0.12 0.09 0.18 -0.55 8.53 8.37 3houT1 ASN 134 HA 0.17 0.02 0.40 -0.75 4.76 4.60 3houT1 ASN 134 HB2 0.06 -0.09 0.20 -0.04 2.88 3.01 3houT1 ASN 134 HB3 0.07 0.04 0.14 -0.04 2.79 3.00 3houT1 ASN 134 HD21 -0.17 0.01 -0.07 -0.04 7.03 6.76 3houT1 ASN 134 HD22 -0.06 -0.10 -0.00 -0.04 7.74 7.53 3houT1 LEU 135 H 0.16 0.41 0.41 -0.55 8.37 8.81 3houT1 LEU 135 HA 0.11 0.02 0.29 -0.75 4.35 4.02 3houT1 LEU 135 HB2 0.12 0.05 0.15 -0.04 1.64 1.92 3houT1 LEU 135 HB3 0.08 -0.24 0.03 -0.04 1.64 1.47 3houT1 LEU 135 HG 0.07 0.06 -0.04 -0.04 1.64 1.69 3houT1 LEU 135 HD13 0.07 0.01 0.04 -0.04 0.93 1.01 3houT1 LEU 135 HD23 0.03 -0.02 0.03 -0.04 0.89 0.88 3houT1 LYS 136 H -0.10 0.09 0.13 -0.55 8.42 7.99 3houT1 LYS 136 HA -0.27 0.17 0.49 -0.75 4.32 3.95 3houT1 LYS 136 HB2 -0.31 -0.05 0.04 -0.04 1.87 1.51 3houT1 LYS 136 HB3 -0.55 0.04 0.10 -0.04 1.79 1.33 3houT1 LYS 136 HG2 -0.85 -0.02 0.00 -0.04 1.46 0.55 3houT1 LYS 136 HG3 -2.61 0.05 -0.04 -0.04 1.46 -1.17 3houT1 LYS 136 HD2 -0.21 -0.04 0.05 -0.04 1.69 1.45 3houT1 LYS 136 HD3 -0.24 -0.02 0.03 -0.04 1.68 1.41 3houT1 LYS 136 HE2 -0.22 -0.02 -0.01 -0.04 2.99 2.70 3houT1 LYS 136 HE3 -0.10 0.03 -0.04 -0.04 2.99 2.85 3houT1 GLN 137 H 0.03 -0.10 -0.48 -0.55 8.47 7.38 3houT1 GLN 137 HA 0.00 0.02 0.37 -0.75 4.36 3.99 3houT1 GLN 137 HB2 0.07 -0.10 0.09 -0.04 2.15 2.17 3houT1 GLN 137 HB3 0.04 -0.02 0.07 -0.04 2.02 2.08 3houT1 GLN 137 HG2 0.12 -0.01 -0.17 -0.04 2.40 2.30 3houT1 GLN 137 HG3 0.14 0.10 -0.27 -0.04 2.39 2.31 3houT1 GLN 137 HE21 0.08 0.05 0.02 -0.04 6.97 7.08 3houT1 GLN 137 HE22 0.08 -0.03 0.02 -0.04 7.69 7.72 3houT1 GLU 138 H 0.03 0.04 0.20 -0.55 8.60 8.32 3houT1 GLU 138 HA 0.01 0.01 0.57 -0.75 4.29 4.13 3houT1 GLU 138 HB2 0.00 -0.01 0.16 -0.04 2.09 2.20 3houT1 GLU 138 HB3 0.03 -0.07 0.14 -0.04 1.99 2.05 3houT1 GLU 138 HG2 -0.08 0.02 0.02 -0.04 2.34 2.25 3houT1 GLU 138 HG3 -0.03 -0.04 -0.01 -0.04 2.34 2.22 3houT1 ASN 139 H 0.10 -0.12 -0.10 -0.55 8.53 7.86 3houT1 ASN 139 HA 0.23 0.02 0.28 -0.75 4.76 4.53 3houT1 ASN 139 HB2 0.15 -0.10 -0.00 -0.04 2.88 2.89 3houT1 ASN 139 HB3 0.22 -0.00 -0.15 -0.04 2.79 2.81 3houT1 ASN 139 HD21 0.16 0.11 0.03 -0.04 7.03 7.28 3houT1 ASN 139 HD22 0.13 -0.08 0.04 -0.04 7.74 7.79 3houT1 ALA 140 H 0.34 0.01 0.01 -0.55 8.40 8.21 3houT1 ALA 140 HA 0.20 -0.00 0.15 -0.75 4.34 3.94 3houT1 ALA 140 HB3 0.16 0.06 0.08 -0.04 1.41 1.67 3houT1 TYR 141 H 0.41 0.56 0.20 -0.55 8.29 8.91 3houT1 TYR 141 HA 0.15 0.20 0.95 -0.75 4.56 5.11 3houT1 TYR 141 HB2 -0.00 0.09 0.17 -0.04 3.06 3.28 3houT1 TYR 141 HB3 -0.03 0.06 0.04 -0.04 2.98 3.00 3houT1 TYR 141 HD2 0.03 0.03 0.04 -0.04 7.15 7.21 3houT1 TYR 141 HE2 -0.10 -0.00 -0.10 -0.04 6.85 6.60 3houT1 LEU 142 H -0.17 0.34 0.09 -0.55 8.37 8.08 3houT1 LEU 142 HA -0.14 0.23 0.76 -0.75 4.35 4.45 3houT1 LEU 142 HB2 -0.35 0.02 -0.10 -0.04 1.64 1.17 3houT1 LEU 142 HB3 -0.51 -0.14 0.00 -0.04 1.64 0.95 3houT1 LEU 142 HG -0.21 0.04 -0.15 -0.04 1.64 1.28 3houT1 LEU 142 HD13 -0.14 0.06 0.08 -0.04 0.93 0.88 3houT1 LEU 142 HD23 -0.14 -0.02 -0.12 -0.04 0.89 0.57 3houT1 LEU 143 H -0.19 0.20 0.18 -0.55 8.37 8.00 3houT1 LEU 143 HA -0.24 0.33 1.01 -0.75 4.35 4.69 3houT1 LEU 143 HB2 -1.02 -0.07 -0.07 -0.04 1.64 0.45 3houT1 LEU 143 HB3 -1.40 -0.04 -0.03 -0.04 1.64 0.13 3houT1 LEU 143 HG -0.23 0.12 -0.41 -0.04 1.64 1.08 3houT1 LEU 143 HD13 -0.16 -0.07 -0.30 -0.04 0.93 0.36 3houT1 LEU 143 HD23 -0.34 -0.03 -0.10 -0.04 0.89 0.38 3houT1 ILE 144 H -0.09 0.29 0.21 -0.55 8.25 8.11 3houT1 ILE 144 HA 0.09 0.55 0.89 -0.75 4.18 4.96 3houT1 ILE 144 HB -0.24 0.02 -0.02 -0.04 1.89 1.61 3houT1 ILE 144 HG12 -0.07 0.01 -0.12 -0.04 1.49 1.28 3houT1 ILE 144 HG13 -0.17 -0.05 -0.85 -0.04 1.21 0.09 3houT1 ILE 144 HG23 -0.00 -0.04 -0.26 -0.04 0.93 0.58 3houT1 ILE 144 HD13 -0.27 -0.02 -0.20 -0.04 0.88 0.36 3houT1 ARG 145 H 0.19 0.31 0.31 -0.55 8.46 8.72 3houT1 ARG 145 HA 0.00 0.12 1.00 -0.75 4.34 4.71 3houT1 ARG 145 HB2 -0.08 0.04 0.14 -0.04 1.90 1.95 3houT1 ARG 145 HB3 -0.14 0.03 0.04 -0.04 1.80 1.70 3houT1 ARG 145 HG2 0.05 -0.01 0.11 -0.04 1.67 1.77 3houT1 ARG 145 HG3 -0.02 -0.02 -0.10 -0.04 1.67 1.50 3houT1 ARG 145 HD2 -0.20 0.00 -0.00 -0.04 3.22 2.98 3houT1 ARG 145 HD3 -0.67 0.19 0.01 -0.04 3.22 2.71 3houT1 ARG 146 H 0.02 0.20 0.08 -0.55 8.46 8.22 3houT1 ARG 146 HA 0.06 0.05 0.21 -0.75 4.34 3.91 3houT1 ARG 146 HB2 0.05 -0.07 -0.26 -0.04 1.90 1.58 3houT1 ARG 146 HB3 0.09 0.32 0.50 -0.04 1.80 2.67 3houT1 ARG 146 HG2 0.06 -0.02 0.12 -0.04 1.67 1.79 3houT1 ARG 146 HG3 0.04 -0.04 0.07 -0.04 1.67 1.69 3houT1 ARG 146 HD2 0.04 0.07 0.07 -0.04 3.22 3.36 3houT1 ARG 146 HD3 0.03 -0.05 0.03 -0.04 3.22 3.19