============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 8 0.840 -97.367 35.567 62.958 -99.200 -91.000 TYR 23 0.840 -110.073 24.889 62.056 -99.200 -91.000 TYR 28 0.840 -123.862 29.366 64.033 -99.200 -91.000 TYR 30 0.840 -118.516 19.435 61.737 -99.200 -91.000 PHE 35 1.000 -128.031 21.123 70.206 -99.200 -91.000 TYR 36 0.840 -131.770 17.314 60.333 -99.200 -91.000 PHE 37 1.000 -128.216 13.829 61.509 -99.200 -91.000 HIS 49 0.900 -121.368 11.544 71.784 -99.200 -91.000 PHE 50 1.000 -118.979 11.604 63.296 -99.200 -91.000 PHE 51 1.000 -122.698 15.088 61.709 -99.200 -91.000 TYR 62 0.840 -113.276 28.603 68.120 -99.200 -91.000 PHE 78 1.000 -111.825 36.749 67.634 -99.200 -91.000 TRP 89 1.040 -127.692 20.344 58.697 -99.200 -91.000 TRP6 89 1.020 -125.936 21.220 57.394 -99.200 -91.000 HIS 114 0.900 -96.952 23.730 54.959 -99.200 -91.000 HIS 124 0.900 -93.984 28.572 66.067 -99.200 -91.000 PHE 128 1.000 -100.478 26.224 65.444 -99.200 -91.000 HIS 132 0.900 -100.214 20.776 68.037 -99.200 -91.000 PHE 133 1.000 -104.866 23.501 63.655 -99.200 -91.000 HIS 147 0.900 -118.546 6.659 60.516 -99.200 -91.000 HIS 152 0.900 -123.962 3.364 48.085 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hx5M1 SER 2 HA 0.00 -0.04 0.14 -0.75 4.49 3.84 3hx5M1 SER 2 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 3hx5M1 SER 2 HB3 -0.00 0.02 0.07 -0.04 3.93 3.97 3hx5M1 SER 3 H -0.00 0.26 0.14 -0.55 8.46 8.31 3hx5M1 SER 3 HA -0.01 0.14 0.69 -0.75 4.49 4.55 3hx5M1 SER 3 HB2 -0.01 0.22 -0.00 -0.04 3.95 4.12 3hx5M1 SER 3 HB3 -0.01 -0.04 0.11 -0.04 3.93 3.95 3hx5M1 GLN 4 H -0.02 0.17 0.15 -0.55 8.47 8.23 3hx5M1 GLN 4 HA -0.01 0.12 0.43 -0.75 4.36 4.14 3hx5M1 GLN 4 HB2 -0.02 0.03 0.07 -0.04 2.15 2.20 3hx5M1 GLN 4 HB3 -0.01 0.01 0.11 -0.04 2.02 2.08 3hx5M1 GLN 4 HG2 -0.02 -0.04 0.14 -0.04 2.40 2.44 3hx5M1 GLN 4 HG3 -0.02 0.03 -0.04 -0.04 2.39 2.32 3hx5M1 GLN 4 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 3hx5M1 GLN 4 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 3hx5M1 ILE 5 H -0.03 -0.05 -0.24 -0.55 8.25 7.39 3hx5M1 ILE 5 HA -0.04 0.21 0.83 -0.75 4.18 4.43 3hx5M1 ILE 5 HB -0.06 0.05 -0.00 -0.04 1.89 1.83 3hx5M1 ILE 5 HG12 -0.05 -0.13 -0.00 -0.04 1.49 1.27 3hx5M1 ILE 5 HG13 -0.08 0.12 -0.35 -0.04 1.21 0.86 3hx5M1 ILE 5 HG23 -0.04 -0.02 -0.08 -0.04 0.93 0.75 3hx5M1 ILE 5 HD13 -0.08 0.06 -0.13 -0.04 0.88 0.69 3hx5M1 ARG 6 H -0.03 -0.10 -0.12 -0.55 8.46 7.65 3hx5M1 ARG 6 HA -0.07 0.31 0.43 -0.75 4.34 4.26 3hx5M1 ARG 6 HB2 -0.01 -0.02 0.17 -0.04 1.90 2.00 3hx5M1 ARG 6 HB3 0.00 0.01 0.14 -0.04 1.80 1.91 3hx5M1 ARG 6 HG2 0.05 -0.11 -0.26 -0.04 1.67 1.31 3hx5M1 ARG 6 HG3 0.09 0.06 -0.01 -0.04 1.67 1.77 3hx5M1 ARG 6 HD2 0.06 0.04 -0.09 -0.04 3.22 3.20 3hx5M1 ARG 6 HD3 0.05 -0.07 -0.04 -0.04 3.22 3.12 3hx5M1 GLN 7 H -0.03 0.29 0.20 -0.55 8.47 8.39 3hx5M1 GLN 7 HA 0.01 0.02 0.66 -0.75 4.36 4.29 3hx5M1 GLN 7 HB2 -0.02 0.18 -0.08 -0.04 2.15 2.19 3hx5M1 GLN 7 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 3hx5M1 GLN 7 HG2 -0.00 -0.03 -0.16 -0.04 2.40 2.16 3hx5M1 GLN 7 HG3 -0.00 -0.06 0.09 -0.04 2.39 2.38 3hx5M1 GLN 7 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 3hx5M1 GLN 7 HE22 -0.00 -0.03 0.02 -0.04 7.69 7.63 3hx5M1 ASN 8 H 0.03 0.15 0.13 -0.55 8.53 8.29 3hx5M1 ASN 8 HA 0.04 0.02 0.34 -0.75 4.76 4.40 3hx5M1 ASN 8 HB2 0.02 -0.02 0.04 -0.04 2.88 2.89 3hx5M1 ASN 8 HB3 0.03 0.15 -0.02 -0.04 2.79 2.92 3hx5M1 ASN 8 HD21 0.02 0.42 0.22 -0.04 7.03 7.66 3hx5M1 ASN 8 HD22 0.02 -0.10 0.14 -0.04 7.74 7.76 3hx5M1 TYR 9 H 0.12 0.12 -0.25 -0.55 8.29 7.73 3hx5M1 TYR 9 HA -0.01 0.12 0.86 -0.75 4.56 4.77 3hx5M1 TYR 9 HB2 -0.02 0.16 -0.19 -0.04 3.06 2.97 3hx5M1 TYR 9 HB3 -0.03 -0.02 0.04 -0.04 2.98 2.94 3hx5M1 TYR 9 HD2 -0.02 0.02 -0.07 -0.04 7.15 7.05 3hx5M1 TYR 9 HE2 -0.03 -0.05 -0.07 -0.04 6.85 6.65 3hx5M1 SER 10 H -0.12 0.17 0.03 -0.55 8.46 8.00 3hx5M1 SER 10 HA -0.06 0.15 0.39 -0.75 4.49 4.21 3hx5M1 SER 10 HB2 -0.06 0.03 0.14 -0.04 3.95 4.01 3hx5M1 SER 10 HB3 -0.06 0.17 0.11 -0.04 3.93 4.10 3hx5M1 THR 11 H -0.07 0.20 0.17 -0.55 8.28 8.04 3hx5M1 THR 11 HA -0.10 0.15 0.39 -0.75 4.39 4.07 3hx5M1 THR 11 HB -0.05 0.04 0.06 -0.04 4.32 4.33 3hx5M1 THR 11 HG23 -0.03 0.03 0.06 -0.04 1.22 1.25 3hx5M1 ASP 12 H -0.09 0.08 -0.20 -0.55 8.40 7.65 3hx5M1 ASP 12 HA -0.06 0.12 0.36 -0.75 4.63 4.29 3hx5M1 ASP 12 HB2 -0.08 -0.09 0.04 -0.04 2.71 2.54 3hx5M1 ASP 12 HB3 -0.05 0.06 -0.03 -0.04 2.70 2.64 3hx5M1 VAL 13 H -0.17 0.11 -0.16 -0.55 8.24 7.47 3hx5M1 VAL 13 HA -0.12 0.04 0.38 -0.75 4.13 3.68 3hx5M1 VAL 13 HB -0.53 0.17 0.05 -0.04 2.12 1.76 3hx5M1 VAL 13 HG13 -0.15 0.01 -0.09 -0.04 0.97 0.71 3hx5M1 VAL 13 HG23 -0.13 -0.01 -0.01 -0.04 0.95 0.76 3hx5M1 GLU 14 H -0.39 0.42 -0.33 -0.55 8.60 7.75 3hx5M1 GLU 14 HA -0.07 0.01 0.25 -0.75 4.29 3.72 3hx5M1 GLU 14 HB2 -0.22 0.08 -0.00 -0.04 2.09 1.91 3hx5M1 GLU 14 HB3 -0.11 0.14 0.09 -0.04 1.99 2.07 3hx5M1 GLU 14 HG2 0.01 0.03 -0.13 -0.04 2.34 2.20 3hx5M1 GLU 14 HG3 0.18 -0.08 0.02 -0.04 2.34 2.42 3hx5M1 ALA 15 H -0.09 0.45 -0.28 -0.55 8.40 7.93 3hx5M1 ALA 15 HA -0.04 0.05 0.55 -0.75 4.34 4.15 3hx5M1 ALA 15 HB3 -0.04 0.02 0.12 -0.04 1.41 1.46 3hx5M1 ALA 16 H -0.06 0.63 0.02 -0.55 8.40 8.44 3hx5M1 ALA 16 HA -0.01 0.02 0.48 -0.75 4.34 4.07 3hx5M1 ALA 16 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 3hx5M1 VAL 17 H -0.02 0.71 -0.11 -0.55 8.24 8.27 3hx5M1 VAL 17 HA 0.02 -0.01 0.40 -0.75 4.13 3.78 3hx5M1 VAL 17 HB 0.03 0.17 0.06 -0.04 2.12 2.34 3hx5M1 VAL 17 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.79 3hx5M1 VAL 17 HG23 0.05 0.01 -0.03 -0.04 0.95 0.94 3hx5M1 ASN 18 H -0.02 0.37 -0.28 -0.55 8.53 8.05 3hx5M1 ASN 18 HA -0.06 0.02 0.48 -0.75 4.76 4.45 3hx5M1 ASN 18 HB2 -0.05 0.09 0.21 -0.04 2.88 3.09 3hx5M1 ASN 18 HB3 -0.09 0.12 0.12 -0.04 2.79 2.90 3hx5M1 ASN 18 HD21 -0.07 0.08 -0.10 -0.04 7.03 6.90 3hx5M1 ASN 18 HD22 -0.05 0.04 0.03 -0.04 7.74 7.72 3hx5M1 SER 19 H -0.00 0.43 -0.28 -0.55 8.46 8.06 3hx5M1 SER 19 HA 0.02 0.02 0.49 -0.75 4.49 4.27 3hx5M1 SER 19 HB2 0.00 0.17 0.21 -0.04 3.95 4.29 3hx5M1 SER 19 HB3 0.02 0.05 0.15 -0.04 3.93 4.10 3hx5M1 LEU 20 H 0.04 0.84 0.09 -0.55 8.37 8.79 3hx5M1 LEU 20 HA 0.11 -0.02 0.38 -0.75 4.35 4.06 3hx5M1 LEU 20 HB2 0.05 0.05 0.07 -0.04 1.64 1.77 3hx5M1 LEU 20 HB3 0.05 0.10 0.09 -0.04 1.64 1.85 3hx5M1 LEU 20 HG 0.20 -0.01 -0.09 -0.04 1.64 1.69 3hx5M1 LEU 20 HD13 0.16 -0.02 0.02 -0.04 0.93 1.06 3hx5M1 LEU 20 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.75 3hx5M1 VAL 21 H 0.07 0.46 -0.49 -0.55 8.24 7.73 3hx5M1 VAL 21 HA 0.19 -0.03 0.42 -0.75 4.13 3.96 3hx5M1 VAL 21 HB 0.04 0.23 0.21 -0.04 2.12 2.56 3hx5M1 VAL 21 HG13 0.17 -0.03 -0.11 -0.04 0.97 0.96 3hx5M1 VAL 21 HG23 0.09 0.04 0.02 -0.04 0.95 1.05 3hx5M1 ASN 22 H 0.08 0.46 -0.12 -0.55 8.53 8.40 3hx5M1 ASN 22 HA 0.07 0.02 0.48 -0.75 4.76 4.58 3hx5M1 ASN 22 HB2 0.06 0.05 0.20 -0.04 2.88 3.15 3hx5M1 ASN 22 HB3 0.05 0.07 0.14 -0.04 2.79 3.01 3hx5M1 ASN 22 HD21 0.04 0.55 -0.14 -0.04 7.03 7.44 3hx5M1 ASN 22 HD22 0.07 -0.20 0.08 -0.04 7.74 7.65 3hx5M1 LEU 23 H 0.11 0.52 -0.20 -0.55 8.37 8.25 3hx5M1 LEU 23 HA 0.05 0.01 0.42 -0.75 4.35 4.08 3hx5M1 LEU 23 HB2 0.06 0.04 0.12 -0.04 1.64 1.81 3hx5M1 LEU 23 HB3 0.11 0.16 0.22 -0.04 1.64 2.09 3hx5M1 LEU 23 HG -0.08 -0.04 -0.08 -0.04 1.64 1.40 3hx5M1 LEU 23 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 3hx5M1 LEU 23 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 3hx5M1 TYR 24 H 0.37 0.59 -0.05 -0.55 8.29 8.65 3hx5M1 TYR 24 HA 0.16 -0.05 0.34 -0.75 4.56 4.25 3hx5M1 TYR 24 HB2 0.24 0.13 0.15 -0.04 3.06 3.54 3hx5M1 TYR 24 HB3 0.36 -0.00 0.00 -0.04 2.98 3.30 3hx5M1 TYR 24 HD2 0.16 0.13 0.10 -0.04 7.15 7.50 3hx5M1 TYR 24 HE2 0.13 0.01 0.00 -0.04 6.85 6.95 3hx5M1 LEU 25 H 0.16 0.50 -0.29 -0.55 8.37 8.20 3hx5M1 LEU 25 HA 0.10 -0.02 0.43 -0.75 4.35 4.11 3hx5M1 LEU 25 HB2 -0.00 0.13 0.24 -0.04 1.64 1.97 3hx5M1 LEU 25 HB3 -0.08 -0.05 0.04 -0.04 1.64 1.51 3hx5M1 LEU 25 HG -0.47 0.04 0.05 -0.04 1.64 1.22 3hx5M1 LEU 25 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.76 3hx5M1 LEU 25 HD23 -0.56 -0.02 0.01 -0.04 0.89 0.28 3hx5M1 GLN 26 H 0.09 0.62 -0.14 -0.55 8.47 8.49 3hx5M1 GLN 26 HA 0.15 0.03 0.33 -0.75 4.36 4.11 3hx5M1 GLN 26 HB2 0.06 0.23 0.28 -0.04 2.15 2.67 3hx5M1 GLN 26 HB3 0.04 -0.06 0.03 -0.04 2.02 1.99 3hx5M1 GLN 26 HG2 0.08 0.04 -0.01 -0.04 2.40 2.47 3hx5M1 GLN 26 HG3 0.10 -0.05 0.08 -0.04 2.39 2.47 3hx5M1 GLN 26 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.91 3hx5M1 GLN 26 HE22 0.03 0.00 -0.04 -0.04 7.69 7.65 3hx5M1 ALA 27 H 0.05 0.63 0.03 -0.55 8.40 8.55 3hx5M1 ALA 27 HA -0.14 -0.04 0.37 -0.75 4.34 3.79 3hx5M1 ALA 27 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 3hx5M1 SER 28 H 0.21 0.62 -0.14 -0.55 8.46 8.59 3hx5M1 SER 28 HA 0.27 -0.06 0.41 -0.75 4.49 4.35 3hx5M1 SER 28 HB2 0.29 -0.09 0.10 -0.04 3.95 4.21 3hx5M1 SER 28 HB3 0.30 0.27 0.20 -0.04 3.93 4.65 3hx5M1 TYR 29 H 0.24 0.53 -0.15 -0.55 8.29 8.36 3hx5M1 TYR 29 HA 0.08 -0.03 0.41 -0.75 4.56 4.27 3hx5M1 TYR 29 HB2 0.05 0.08 0.11 -0.04 3.06 3.26 3hx5M1 TYR 29 HB3 0.04 0.14 0.12 -0.04 2.98 3.23 3hx5M1 TYR 29 HD2 0.04 0.10 -0.01 -0.04 7.15 7.24 3hx5M1 TYR 29 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.75 3hx5M1 THR 30 H 0.03 0.67 -0.08 -0.55 8.28 8.36 3hx5M1 THR 30 HA -0.06 -0.02 0.49 -0.75 4.39 4.05 3hx5M1 THR 30 HB -0.38 0.21 0.26 -0.04 4.32 4.37 3hx5M1 THR 30 HG23 -0.37 -0.04 -0.08 -0.04 1.22 0.68 3hx5M1 TYR 31 H -0.14 0.67 0.04 -0.55 8.29 8.31 3hx5M1 TYR 31 HA -0.30 -0.07 0.39 -0.75 4.56 3.83 3hx5M1 TYR 31 HB2 0.00 0.13 0.10 -0.04 3.06 3.26 3hx5M1 TYR 31 HB3 -0.00 0.12 0.06 -0.04 2.98 3.12 3hx5M1 TYR 31 HD2 -0.18 -0.02 -0.13 -0.04 7.15 6.78 3hx5M1 TYR 31 HE2 -0.03 -0.03 -0.05 -0.04 6.85 6.70 3hx5M1 LEU 32 H 0.15 0.44 -0.46 -0.55 8.37 7.96 3hx5M1 LEU 32 HA 0.26 -0.02 0.47 -0.75 4.35 4.31 3hx5M1 LEU 32 HB2 0.23 0.02 0.11 -0.04 1.64 1.96 3hx5M1 LEU 32 HB3 0.25 0.25 0.22 -0.04 1.64 2.31 3hx5M1 LEU 32 HG 0.19 -0.02 -0.18 -0.04 1.64 1.59 3hx5M1 LEU 32 HD13 0.30 -0.02 0.04 -0.04 0.93 1.20 3hx5M1 LEU 32 HD23 0.22 -0.00 -0.00 -0.04 0.89 1.07 3hx5M1 SER 33 H 0.04 0.50 -0.07 -0.55 8.46 8.38 3hx5M1 SER 33 HA 0.17 0.01 0.38 -0.75 4.49 4.30 3hx5M1 SER 33 HB2 0.01 0.03 0.19 -0.04 3.95 4.14 3hx5M1 SER 33 HB3 0.13 0.12 0.23 -0.04 3.93 4.37 3hx5M1 LEU 34 H -0.25 0.60 -0.09 -0.55 8.37 8.08 3hx5M1 LEU 34 HA -0.52 -0.02 0.37 -0.75 4.35 3.43 3hx5M1 LEU 34 HB2 -0.50 0.08 0.15 -0.04 1.64 1.32 3hx5M1 LEU 34 HB3 -0.76 -0.04 -0.05 -0.04 1.64 0.75 3hx5M1 LEU 34 HG -2.20 0.04 -0.05 -0.04 1.64 -0.62 3hx5M1 LEU 34 HD13 -1.17 -0.01 -0.08 -0.04 0.93 -0.37 3hx5M1 LEU 34 HD23 -0.90 -0.02 -0.03 -0.04 0.89 -0.11 3hx5M1 GLY 35 H 0.13 0.75 -0.11 -0.55 8.43 8.66 3hx5M1 GLY 35 HA2 0.29 -0.03 0.37 -0.51 4.01 4.14 3hx5M1 GLY 35 HA3 0.11 0.10 0.30 -0.51 4.01 4.02 3hx5M1 PHE 36 H 0.36 0.57 -0.29 -0.55 8.34 8.43 3hx5M1 PHE 36 HA 0.12 0.03 0.46 -0.75 4.62 4.48 3hx5M1 PHE 36 HB2 0.11 0.18 0.10 -0.04 3.15 3.51 3hx5M1 PHE 36 HB3 0.10 -0.05 0.08 -0.04 3.06 3.14 3hx5M1 PHE 36 HD2 0.08 0.14 0.06 -0.04 7.28 7.52 3hx5M1 PHE 36 HE2 0.06 -0.02 -0.01 -0.04 7.38 7.38 3hx5M1 PHE 36 HZ 0.06 -0.02 -0.02 -0.04 7.32 7.30 3hx5M1 TYR 37 H 0.32 0.50 -0.37 -0.55 8.29 8.19 3hx5M1 TYR 37 HA 0.09 0.07 0.65 -0.75 4.56 4.61 3hx5M1 TYR 37 HB2 0.24 0.14 0.12 -0.04 3.06 3.53 3hx5M1 TYR 37 HB3 -0.03 0.18 0.25 -0.04 2.98 3.33 3hx5M1 TYR 37 HD2 -0.54 0.10 0.02 -0.04 7.15 6.69 3hx5M1 TYR 37 HE2 -0.21 0.14 -0.09 -0.04 6.85 6.65 3hx5M1 PHE 38 H 0.26 0.53 -0.00 -0.55 8.34 8.58 3hx5M1 PHE 38 HA -0.19 0.05 0.36 -0.75 4.62 4.09 3hx5M1 PHE 38 HB2 0.11 0.15 0.05 -0.04 3.15 3.42 3hx5M1 PHE 38 HB3 0.02 -0.09 0.13 -0.04 3.06 3.09 3hx5M1 PHE 38 HD2 0.21 0.10 -0.07 -0.04 7.28 7.48 3hx5M1 PHE 38 HE2 0.27 -0.04 -0.10 -0.04 7.38 7.47 3hx5M1 PHE 38 HZ 0.35 -0.02 -0.27 -0.04 7.32 7.34 3hx5M1 ASP 39 H 0.06 0.19 -1.02 -0.55 8.40 7.08 3hx5M1 ASP 39 HA 0.02 0.05 0.64 -0.75 4.63 4.59 3hx5M1 ASP 39 HB2 -0.09 0.07 0.00 -0.04 2.71 2.65 3hx5M1 ASP 39 HB3 0.04 0.16 0.02 -0.04 2.70 2.88 3hx5M1 ARG 40 H -0.06 0.45 -0.15 -0.55 8.46 8.15 3hx5M1 ARG 40 HA 0.02 0.08 0.49 -0.75 4.34 4.18 3hx5M1 ARG 40 HB2 -0.17 0.01 0.15 -0.04 1.90 1.85 3hx5M1 ARG 40 HB3 -0.04 -0.15 0.09 -0.04 1.80 1.67 3hx5M1 ARG 40 HG2 0.05 -0.03 0.14 -0.04 1.67 1.79 3hx5M1 ARG 40 HG3 0.01 0.20 0.29 -0.04 1.67 2.14 3hx5M1 ARG 40 HD2 0.18 0.03 0.14 -0.04 3.22 3.53 3hx5M1 ARG 40 HD3 -0.26 0.06 0.17 -0.04 3.22 3.15 3hx5M1 ASP 41 H 0.01 0.17 0.22 -0.55 8.40 8.25 3hx5M1 ASP 41 HA 0.00 0.13 0.37 -0.75 4.63 4.38 3hx5M1 ASP 41 HB2 0.01 0.04 0.12 -0.04 2.71 2.84 3hx5M1 ASP 41 HB3 0.01 0.03 0.17 -0.04 2.70 2.87 3hx5M1 ASP 42 H -0.02 0.00 -0.36 -0.55 8.40 7.47 3hx5M1 ASP 42 HA -0.01 0.23 0.77 -0.75 4.63 4.87 3hx5M1 ASP 42 HB2 -0.01 0.04 0.14 -0.04 2.71 2.84 3hx5M1 ASP 42 HB3 -0.00 -0.01 0.03 -0.04 2.70 2.68 3hx5M1 VAL 43 H -0.06 0.33 -0.32 -0.55 8.24 7.64 3hx5M1 VAL 43 HA -0.05 0.16 0.79 -0.75 4.13 4.28 3hx5M1 VAL 43 HB -0.27 0.02 0.08 -0.04 2.12 1.91 3hx5M1 VAL 43 HG13 -0.17 -0.03 -0.11 -0.04 0.97 0.62 3hx5M1 VAL 43 HG23 -0.53 -0.03 -0.15 -0.04 0.95 0.20 3hx5M1 ALA 44 H -0.03 0.53 0.05 -0.55 8.40 8.40 3hx5M1 ALA 44 HA 0.01 0.07 0.30 -0.75 4.34 3.97 3hx5M1 ALA 44 HB3 0.00 0.02 -0.04 -0.04 1.41 1.36 3hx5M1 LEU 45 H 0.10 0.56 0.04 -0.55 8.37 8.52 3hx5M1 LEU 45 HA 0.01 0.24 1.09 -0.75 4.35 4.93 3hx5M1 LEU 45 HB2 0.12 -0.05 0.20 -0.04 1.64 1.87 3hx5M1 LEU 45 HB3 -0.05 -0.14 0.15 -0.04 1.64 1.56 3hx5M1 LEU 45 HG 0.12 0.21 -0.23 -0.04 1.64 1.70 3hx5M1 LEU 45 HD13 0.09 -0.02 0.04 -0.04 0.93 1.00 3hx5M1 LEU 45 HD23 0.01 0.07 0.02 -0.04 0.89 0.96 3hx5M1 GLU 46 H -0.00 0.30 -0.05 -0.55 8.60 8.30 3hx5M1 GLU 46 HA 0.00 0.09 0.33 -0.75 4.29 3.95 3hx5M1 GLU 46 HB2 -0.01 0.08 0.11 -0.04 2.09 2.23 3hx5M1 GLU 46 HB3 -0.03 -0.03 0.13 -0.04 1.99 2.02 3hx5M1 GLU 46 HG2 -0.04 -0.02 -0.28 -0.04 2.34 1.96 3hx5M1 GLU 46 HG3 -0.02 0.01 0.01 -0.04 2.34 2.31 3hx5M1 GLY 47 H -0.06 0.14 -0.14 -0.55 8.43 7.82 3hx5M1 GLY 47 HA2 -0.05 0.07 0.34 -0.51 4.01 3.85 3hx5M1 GLY 47 HA3 -0.09 0.08 0.28 -0.51 4.01 3.77 3hx5M1 VAL 48 H -0.16 0.25 -0.20 -0.55 8.24 7.59 3hx5M1 VAL 48 HA -0.43 0.07 0.49 -0.75 4.13 3.50 3hx5M1 VAL 48 HB -0.54 0.10 0.16 -0.04 2.12 1.81 3hx5M1 VAL 48 HG13 -1.10 -0.01 -0.05 -0.04 0.97 -0.23 3hx5M1 VAL 48 HG23 -0.36 -0.01 0.03 -0.04 0.95 0.57 3hx5M1 SER 49 H -0.04 0.61 -0.01 -0.55 8.46 8.48 3hx5M1 SER 49 HA 0.19 0.01 0.34 -0.75 4.49 4.27 3hx5M1 SER 49 HB2 0.12 -0.04 -0.19 -0.04 3.95 3.80 3hx5M1 SER 49 HB3 0.03 0.08 0.11 -0.04 3.93 4.11 3hx5M1 HIS 50 H 0.07 0.78 -0.07 -0.55 8.41 8.65 3hx5M1 HIS 50 HA -0.05 -0.01 0.36 -0.75 4.63 4.16 3hx5M1 HIS 50 HB2 -0.05 0.03 0.08 -0.04 3.26 3.29 3hx5M1 HIS 50 HB3 -0.05 0.10 0.11 -0.04 3.20 3.33 3hx5M1 HIS 50 HD2 -0.02 0.04 -0.16 -0.04 6.97 6.78 3hx5M1 HIS 50 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.66 3hx5M1 PHE 51 H 0.06 0.48 -0.22 -0.55 8.34 8.11 3hx5M1 PHE 51 HA -0.17 -0.03 0.39 -0.75 4.62 4.06 3hx5M1 PHE 51 HB2 -0.25 0.04 0.18 -0.04 3.15 3.09 3hx5M1 PHE 51 HB3 -0.56 0.17 0.25 -0.04 3.06 2.89 3hx5M1 PHE 51 HD2 -0.78 0.01 -0.07 -0.04 7.28 6.41 3hx5M1 PHE 51 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.25 3hx5M1 PHE 51 HZ 0.03 0.01 -0.04 -0.04 7.32 7.28 3hx5M1 PHE 52 H -0.07 0.57 -0.18 -0.55 8.34 8.10 3hx5M1 PHE 52 HA -0.34 0.03 0.56 -0.75 4.62 4.11 3hx5M1 PHE 52 HB2 0.05 0.12 0.08 -0.04 3.15 3.35 3hx5M1 PHE 52 HB3 0.04 0.01 0.10 -0.04 3.06 3.17 3hx5M1 PHE 52 HD2 0.02 0.01 -0.14 -0.04 7.28 7.13 3hx5M1 PHE 52 HE2 0.13 -0.02 -0.09 -0.04 7.38 7.35 3hx5M1 PHE 52 HZ 0.09 -0.03 -0.27 -0.04 7.32 7.07 3hx5M1 ARG 53 H -0.06 0.55 -0.02 -0.55 8.46 8.38 3hx5M1 ARG 53 HA 0.01 0.04 0.47 -0.75 4.34 4.10 3hx5M1 ARG 53 HB2 -0.19 0.10 0.14 -0.04 1.90 1.91 3hx5M1 ARG 53 HB3 -0.07 -0.05 0.06 -0.04 1.80 1.70 3hx5M1 ARG 53 HG2 -0.06 -0.07 0.04 -0.04 1.67 1.53 3hx5M1 ARG 53 HG3 -0.08 0.32 -0.00 -0.04 1.67 1.87 3hx5M1 ARG 53 HD2 -0.38 0.00 -0.11 -0.04 3.22 2.69 3hx5M1 ARG 53 HD3 -0.12 -0.02 -0.06 -0.04 3.22 2.99 3hx5M1 GLU 54 H -0.32 0.62 -0.10 -0.55 8.60 8.26 3hx5M1 GLU 54 HA -0.21 0.03 0.42 -0.75 4.29 3.78 3hx5M1 GLU 54 HB2 -0.39 0.18 0.09 -0.04 2.09 1.93 3hx5M1 GLU 54 HB3 -0.23 -0.05 0.01 -0.04 1.99 1.67 3hx5M1 GLU 54 HG2 -0.39 -0.06 0.02 -0.04 2.34 1.87 3hx5M1 GLU 54 HG3 -0.66 0.27 0.00 -0.04 2.34 1.92 3hx5M1 LEU 55 H -0.37 0.38 -0.33 -0.55 8.37 7.50 3hx5M1 LEU 55 HA -0.29 0.05 0.59 -0.75 4.35 3.93 3hx5M1 LEU 55 HB2 -0.78 0.17 0.18 -0.04 1.64 1.16 3hx5M1 LEU 55 HB3 -1.14 -0.06 0.02 -0.04 1.64 0.43 3hx5M1 LEU 55 HG -0.82 0.16 0.07 -0.04 1.64 1.00 3hx5M1 LEU 55 HD13 -0.50 -0.01 -0.01 -0.04 0.93 0.36 3hx5M1 LEU 55 HD23 -0.30 -0.01 -0.00 -0.04 0.89 0.53 3hx5M1 ALA 56 H -0.11 0.42 -0.21 -0.55 8.40 7.95 3hx5M1 ALA 56 HA 0.19 0.01 0.48 -0.75 4.34 4.27 3hx5M1 ALA 56 HB3 0.12 0.06 0.05 -0.04 1.41 1.60 3hx5M1 GLU 57 H -0.06 0.36 -0.38 -0.55 8.60 7.96 3hx5M1 GLU 57 HA -0.03 0.04 0.56 -0.75 4.29 4.11 3hx5M1 GLU 57 HB2 -0.06 0.14 0.16 -0.04 2.09 2.29 3hx5M1 GLU 57 HB3 -0.07 0.09 0.05 -0.04 1.99 2.01 3hx5M1 GLU 57 HG2 -0.04 0.01 0.02 -0.04 2.34 2.29 3hx5M1 GLU 57 HG3 -0.05 -0.05 0.07 -0.04 2.34 2.27 3hx5M1 GLU 58 H -0.09 0.31 -0.21 -0.55 8.60 8.06 3hx5M1 GLU 58 HA -0.06 0.05 0.51 -0.75 4.29 4.03 3hx5M1 GLU 58 HB2 -0.10 0.04 0.18 -0.04 2.09 2.17 3hx5M1 GLU 58 HB3 -0.04 -0.03 0.05 -0.04 1.99 1.93 3hx5M1 GLU 58 HG2 -0.08 -0.04 0.03 -0.04 2.34 2.21 3hx5M1 GLU 58 HG3 -0.13 0.24 0.05 -0.04 2.34 2.46 3hx5M1 LYS 59 H 0.05 0.35 -0.40 -0.55 8.42 7.87 3hx5M1 LYS 59 HA 0.33 0.10 0.73 -0.75 4.32 4.72 3hx5M1 LYS 59 HB2 0.22 0.10 0.16 -0.04 1.87 2.31 3hx5M1 LYS 59 HB3 0.35 0.01 0.11 -0.04 1.79 2.22 3hx5M1 LYS 59 HG2 0.22 0.40 0.03 -0.04 1.46 2.07 3hx5M1 LYS 59 HG3 0.34 -0.10 -0.13 -0.04 1.46 1.53 3hx5M1 LYS 59 HD2 0.10 -0.05 -0.01 -0.04 1.69 1.69 3hx5M1 LYS 59 HD3 0.34 0.00 -0.01 -0.04 1.68 1.98 3hx5M1 LYS 59 HE2 0.08 0.05 -0.10 -0.04 2.99 2.98 3hx5M1 LYS 59 HE3 0.29 -0.03 -0.06 -0.04 2.99 3.15 3hx5M1 ARG 60 H -0.04 0.39 -0.10 -0.55 8.46 8.16 3hx5M1 ARG 60 HA -1.13 0.03 0.41 -0.75 4.34 2.88 3hx5M1 ARG 60 HB2 -0.07 0.14 0.21 -0.04 1.90 2.13 3hx5M1 ARG 60 HB3 -0.15 0.12 0.20 -0.04 1.80 1.93 3hx5M1 ARG 60 HG2 -0.31 -0.05 -0.10 -0.04 1.67 1.17 3hx5M1 ARG 60 HG3 -0.12 -0.01 0.05 -0.04 1.67 1.55 3hx5M1 ARG 60 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 3hx5M1 ARG 60 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 3hx5M1 GLU 61 H -0.15 0.51 -0.17 -0.55 8.60 8.24 3hx5M1 GLU 61 HA -0.15 0.01 0.39 -0.75 4.29 3.79 3hx5M1 GLU 61 HB2 -0.10 0.10 0.08 -0.04 2.09 2.12 3hx5M1 GLU 61 HB3 -0.11 -0.01 -0.01 -0.04 1.99 1.82 3hx5M1 GLU 61 HG2 -0.08 -0.05 0.03 -0.04 2.34 2.21 3hx5M1 GLU 61 HG3 -0.09 0.08 0.07 -0.04 2.34 2.36 3hx5M1 GLY 62 H -0.08 0.10 -0.80 -0.55 8.43 7.10 3hx5M1 GLY 62 HA2 -0.16 0.04 0.39 -0.51 4.01 3.78 3hx5M1 GLY 62 HA3 -0.07 0.07 0.35 -0.51 4.01 3.85 3hx5M1 TYR 63 H -0.06 0.67 0.03 -0.55 8.29 8.38 3hx5M1 TYR 63 HA -0.03 0.03 0.51 -0.75 4.56 4.31 3hx5M1 TYR 63 HB2 0.13 -0.04 0.12 -0.04 3.06 3.23 3hx5M1 TYR 63 HB3 0.19 -0.03 0.07 -0.04 2.98 3.16 3hx5M1 TYR 63 HD2 0.14 -0.01 -0.35 -0.04 7.15 6.88 3hx5M1 TYR 63 HE2 0.05 -0.01 -0.01 -0.04 6.85 6.84 3hx5M1 GLU 64 H -0.17 0.61 -0.17 -0.55 8.60 8.32 3hx5M1 GLU 64 HA 0.22 -0.01 0.37 -0.75 4.29 4.12 3hx5M1 GLU 64 HB2 -0.08 0.12 0.14 -0.04 2.09 2.23 3hx5M1 GLU 64 HB3 0.02 -0.04 -0.03 -0.04 1.99 1.91 3hx5M1 GLU 64 HG2 0.10 -0.05 0.03 -0.04 2.34 2.38 3hx5M1 GLU 64 HG3 0.09 -0.01 0.03 -0.04 2.34 2.42 3hx5M1 ARG 65 H 0.06 0.52 -0.32 -0.55 8.46 8.16 3hx5M1 ARG 65 HA 0.09 0.01 0.47 -0.75 4.34 4.15 3hx5M1 ARG 65 HB2 -0.02 0.16 0.16 -0.04 1.90 2.16 3hx5M1 ARG 65 HB3 0.22 0.16 0.12 -0.04 1.80 2.27 3hx5M1 ARG 65 HG2 0.41 -0.05 -0.04 -0.04 1.67 1.94 3hx5M1 ARG 65 HG3 0.04 -0.06 0.08 -0.04 1.67 1.70 3hx5M1 ARG 65 HD2 -0.42 0.04 0.01 -0.04 3.22 2.81 3hx5M1 ARG 65 HD3 -0.48 -0.05 0.02 -0.04 3.22 2.67 3hx5M1 LEU 66 H 0.21 0.35 -0.35 -0.55 8.37 8.03 3hx5M1 LEU 66 HA 0.24 0.04 0.45 -0.75 4.35 4.33 3hx5M1 LEU 66 HB2 0.13 0.18 0.18 -0.04 1.64 2.09 3hx5M1 LEU 66 HB3 0.08 -0.05 -0.02 -0.04 1.64 1.60 3hx5M1 LEU 66 HG 0.12 0.23 0.03 -0.04 1.64 1.97 3hx5M1 LEU 66 HD13 -0.11 -0.03 -0.13 -0.04 0.93 0.62 3hx5M1 LEU 66 HD23 -0.05 -0.03 -0.06 -0.04 0.89 0.72 3hx5M1 LEU 67 H 0.15 0.55 -0.00 -0.55 8.37 8.53 3hx5M1 LEU 67 HA 0.05 -0.01 0.43 -0.75 4.35 4.07 3hx5M1 LEU 67 HB2 0.16 0.11 0.12 -0.04 1.64 1.99 3hx5M1 LEU 67 HB3 0.13 -0.03 0.01 -0.04 1.64 1.71 3hx5M1 LEU 67 HG 0.21 0.09 0.04 -0.04 1.64 1.95 3hx5M1 LEU 67 HD13 0.34 -0.01 -0.07 -0.04 0.93 1.15 3hx5M1 LEU 67 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.92 3hx5M1 LYS 68 H 0.07 0.46 -0.33 -0.55 8.42 8.06 3hx5M1 LYS 68 HA 0.01 0.03 0.46 -0.75 4.32 4.07 3hx5M1 LYS 68 HB2 0.04 0.13 0.18 -0.04 1.87 2.18 3hx5M1 LYS 68 HB3 0.00 -0.02 -0.04 -0.04 1.79 1.69 3hx5M1 LYS 68 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 3hx5M1 LYS 68 HG3 0.02 0.00 0.01 -0.04 1.46 1.45 3hx5M1 LYS 68 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 3hx5M1 LYS 68 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 3hx5M1 LYS 68 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 3hx5M1 LYS 68 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 3hx5M1 MET 69 H -0.05 0.45 -0.19 -0.55 8.47 8.13 3hx5M1 MET 69 HA -0.20 0.00 0.30 -0.75 4.52 3.87 3hx5M1 MET 69 HB2 -0.68 0.11 0.15 -0.04 2.15 1.69 3hx5M1 MET 69 HB3 -0.40 0.12 0.14 -0.04 2.03 1.85 3hx5M1 MET 69 HG2 -0.51 -0.02 -0.00 -0.04 2.63 2.05 3hx5M1 MET 69 HG3 -2.20 -0.03 -0.02 -0.04 2.56 0.27 3hx5M1 MET 69 HE3 -0.12 0.01 -0.09 -0.04 2.10 1.86 3hx5M1 GLN 70 H -0.07 0.53 -0.30 -0.55 8.47 8.08 3hx5M1 GLN 70 HA -0.07 -0.05 0.31 -0.75 4.36 3.80 3hx5M1 GLN 70 HB2 -0.01 0.06 0.02 -0.04 2.15 2.18 3hx5M1 GLN 70 HB3 -0.02 0.15 0.13 -0.04 2.02 2.24 3hx5M1 GLN 70 HG2 -0.04 -0.07 -0.25 -0.04 2.40 2.00 3hx5M1 GLN 70 HG3 -0.02 0.11 -0.51 -0.04 2.39 1.94 3hx5M1 GLN 70 HE21 0.01 0.25 -0.04 -0.04 6.97 7.14 3hx5M1 GLN 70 HE22 -0.05 -0.05 -0.26 -0.04 7.69 7.29 3hx5M1 ASN 71 H -0.05 0.49 -0.10 -0.55 8.53 8.33 3hx5M1 ASN 71 HA -0.06 0.12 0.38 -0.75 4.76 4.45 3hx5M1 ASN 71 HB2 -0.03 0.14 0.20 -0.04 2.88 3.15 3hx5M1 ASN 71 HB3 -0.04 -0.04 0.01 -0.04 2.79 2.68 3hx5M1 ASN 71 HD21 0.02 -0.06 0.02 -0.04 7.03 6.97 3hx5M1 ASN 71 HD22 0.01 -0.00 0.03 -0.04 7.74 7.73 3hx5M1 GLN 72 H -0.10 0.58 -0.19 -0.55 8.47 8.21 3hx5M1 GLN 72 HA -0.10 -0.01 0.32 -0.75 4.36 3.82 3hx5M1 GLN 72 HB2 -0.14 0.10 0.05 -0.04 2.15 2.12 3hx5M1 GLN 72 HB3 -0.12 -0.06 0.01 -0.04 2.02 1.81 3hx5M1 GLN 72 HG2 -0.06 0.05 0.00 -0.04 2.40 2.36 3hx5M1 GLN 72 HG3 -0.06 -0.08 -0.16 -0.04 2.39 2.06 3hx5M1 GLN 72 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 3hx5M1 GLN 72 HE22 -0.03 0.00 -0.03 -0.04 7.69 7.60 3hx5M1 ARG 73 H -0.26 0.39 -0.56 -0.55 8.46 7.48 3hx5M1 ARG 73 HA -0.32 0.16 0.86 -0.75 4.34 4.29 3hx5M1 ARG 73 HB2 -0.92 0.05 0.11 -0.04 1.90 1.09 3hx5M1 ARG 73 HB3 -1.30 -0.11 0.05 -0.04 1.80 0.40 3hx5M1 ARG 73 HG2 -0.32 0.21 -0.07 -0.04 1.67 1.44 3hx5M1 ARG 73 HG3 -0.52 -0.13 -0.05 -0.04 1.67 0.93 3hx5M1 ARG 73 HD2 -0.35 0.14 -0.05 -0.04 3.22 2.92 3hx5M1 ARG 73 HD3 -0.17 -0.09 -0.07 -0.04 3.22 2.85 3hx5M1 GLY 74 H -0.18 0.40 0.01 -0.55 8.43 8.10 3hx5M1 GLY 74 HA2 -0.08 0.01 0.33 -0.51 4.01 3.77 3hx5M1 GLY 74 HA3 -0.08 0.04 0.85 -0.51 4.01 4.31 3hx5M1 GLY 75 H -0.18 0.22 -0.02 -0.55 8.43 7.90 3hx5M1 GLY 75 HA2 0.12 0.04 0.35 -0.51 4.01 4.01 3hx5M1 GLY 75 HA3 0.17 -0.04 0.22 -0.51 4.01 3.85 3hx5M1 ARG 76 H 0.02 0.13 0.07 -0.55 8.46 8.12 3hx5M1 ARG 76 HA -0.03 0.17 0.96 -0.75 4.34 4.69 3hx5M1 ARG 76 HB2 -0.02 -0.05 0.10 -0.04 1.90 1.89 3hx5M1 ARG 76 HB3 -0.03 0.05 -0.05 -0.04 1.80 1.74 3hx5M1 ARG 76 HG2 -0.00 0.06 -0.27 -0.04 1.67 1.42 3hx5M1 ARG 76 HG3 -0.01 -0.01 -0.04 -0.04 1.67 1.58 3hx5M1 ARG 76 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 3hx5M1 ARG 76 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.16 3hx5M1 ALA 77 H -0.07 0.15 0.05 -0.55 8.40 7.99 3hx5M1 ALA 77 HA -0.23 -0.01 0.30 -0.75 4.34 3.65 3hx5M1 ALA 77 HB3 -0.31 0.01 0.04 -0.04 1.41 1.12 3hx5M1 LEU 78 H -0.35 0.18 0.17 -0.55 8.37 7.83 3hx5M1 LEU 78 HA -0.18 0.11 0.76 -0.75 4.35 4.29 3hx5M1 LEU 78 HB2 -0.12 -0.04 0.14 -0.04 1.64 1.58 3hx5M1 LEU 78 HB3 -0.08 0.00 0.01 -0.04 1.64 1.54 3hx5M1 LEU 78 HG -0.08 0.17 -0.32 -0.04 1.64 1.37 3hx5M1 LEU 78 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 3hx5M1 LEU 78 HD23 -0.04 -0.01 0.05 -0.04 0.89 0.86 3hx5M1 PHE 79 H -0.02 0.17 0.09 -0.55 8.34 8.02 3hx5M1 PHE 79 HA -0.02 0.18 0.98 -0.75 4.62 5.00 3hx5M1 PHE 79 HB2 -0.03 -0.02 0.04 -0.04 3.15 3.10 3hx5M1 PHE 79 HB3 -0.04 0.12 0.01 -0.04 3.06 3.10 3hx5M1 PHE 79 HD2 -0.04 0.03 -0.04 -0.04 7.28 7.18 3hx5M1 PHE 79 HE2 -0.04 0.01 -0.08 -0.04 7.38 7.24 3hx5M1 PHE 79 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.21 3hx5M1 GLN 80 H 0.13 0.16 0.18 -0.55 8.47 8.40 3hx5M1 GLN 80 HA 0.05 0.16 0.82 -0.75 4.36 4.63 3hx5M1 GLN 80 HB2 0.04 0.05 0.09 -0.04 2.15 2.29 3hx5M1 GLN 80 HB3 0.03 -0.07 0.16 -0.04 2.02 2.10 3hx5M1 GLN 80 HG2 0.01 -0.02 -0.03 -0.04 2.40 2.33 3hx5M1 GLN 80 HG3 0.02 0.07 -0.24 -0.04 2.39 2.19 3hx5M1 GLN 80 HE21 -0.02 0.00 -0.10 -0.04 6.97 6.81 3hx5M1 GLN 80 HE22 -0.01 -0.02 -0.10 -0.04 7.69 7.52 3hx5M1 ASP 81 H 0.02 0.07 0.11 -0.55 8.40 8.05 3hx5M1 ASP 81 HA 0.00 0.09 0.44 -0.75 4.63 4.41 3hx5M1 ASP 81 HB2 0.02 -0.03 0.01 -0.04 2.71 2.66 3hx5M1 ASP 81 HB3 0.01 0.04 -0.02 -0.04 2.70 2.69 3hx5M1 ILE 82 H -0.02 0.17 0.08 -0.55 8.25 7.94 3hx5M1 ILE 82 HA 0.03 0.15 0.88 -0.75 4.18 4.49 3hx5M1 ILE 82 HB -0.13 -0.04 0.12 -0.04 1.89 1.80 3hx5M1 ILE 82 HG12 -0.04 0.04 -0.06 -0.04 1.49 1.39 3hx5M1 ILE 82 HG13 -0.06 0.01 -0.19 -0.04 1.21 0.92 3hx5M1 ILE 82 HG23 -0.00 0.03 -0.17 -0.04 0.93 0.75 3hx5M1 ILE 82 HD13 -0.17 -0.00 -0.03 -0.04 0.88 0.64 3hx5M1 LYS 83 H 0.06 0.14 0.02 -0.55 8.42 8.09 3hx5M1 LYS 83 HA 0.07 -0.00 0.46 -0.75 4.32 4.10 3hx5M1 LYS 83 HB2 0.06 -0.03 0.07 -0.04 1.87 1.93 3hx5M1 LYS 83 HB3 0.05 0.13 -0.04 -0.04 1.79 1.89 3hx5M1 LYS 83 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 3hx5M1 LYS 83 HG3 0.03 -0.01 -0.02 -0.04 1.46 1.43 3hx5M1 LYS 83 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 3hx5M1 LYS 83 HD3 0.02 0.04 -0.02 -0.04 1.68 1.68 3hx5M1 LYS 83 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3hx5M1 LYS 83 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 3hx5M1 LYS 84 H 0.08 0.03 0.13 -0.55 8.42 8.10 3hx5M1 LYS 84 HA 0.12 0.10 0.38 -0.75 4.32 4.17 3hx5M1 LYS 84 HB2 -0.06 0.07 0.11 -0.04 1.87 1.96 3hx5M1 LYS 84 HB3 0.09 -0.04 0.11 -0.04 1.79 1.91 3hx5M1 LYS 84 HG2 0.02 -0.12 0.07 -0.04 1.46 1.39 3hx5M1 LYS 84 HG3 -0.02 0.17 -0.15 -0.04 1.46 1.41 3hx5M1 LYS 84 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.65 3hx5M1 LYS 84 HD3 0.01 -0.05 0.01 -0.04 1.68 1.61 3hx5M1 LYS 84 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.85 3hx5M1 LYS 84 HE3 -0.05 0.10 -0.08 -0.04 2.99 2.92 3hx5M1 PRO 85 HA 0.04 0.04 0.51 -0.51 4.44 4.51 3hx5M1 PRO 85 HB2 0.10 0.17 0.07 -0.04 2.28 2.58 3hx5M1 PRO 85 HB3 0.31 -0.06 0.15 -0.04 2.02 2.39 3hx5M1 PRO 85 HG2 -0.25 0.08 0.06 -0.04 2.03 1.88 3hx5M1 PRO 85 HG3 -0.24 0.01 -0.19 -0.04 2.03 1.57 3hx5M1 PRO 85 HD2 -0.30 0.10 0.17 -0.04 3.68 3.61 3hx5M1 PRO 85 HD3 -0.90 0.12 0.14 -0.04 3.65 2.97 3hx5M1 ALA 86 H 0.10 0.08 0.14 -0.55 8.40 8.17 3hx5M1 ALA 86 HA -0.08 0.11 0.34 -0.75 4.34 3.96 3hx5M1 ALA 86 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.41 3hx5M1 GLU 87 H -0.46 0.11 -0.31 -0.55 8.60 7.39 3hx5M1 GLU 87 HA -0.43 0.18 0.84 -0.75 4.29 4.13 3hx5M1 GLU 87 HB2 -2.35 -0.04 -0.20 -0.04 2.09 -0.53 3hx5M1 GLU 87 HB3 -0.90 0.07 0.09 -0.04 1.99 1.21 3hx5M1 GLU 87 HG2 -0.72 -0.16 -0.42 -0.04 2.34 1.00 3hx5M1 GLU 87 HG3 -0.87 -0.00 -0.09 -0.04 2.34 1.34 3hx5M1 ASP 88 H -0.39 0.08 0.16 -0.55 8.40 7.70 3hx5M1 ASP 88 HA -0.16 0.20 0.74 -0.75 4.63 4.65 3hx5M1 ASP 88 HB2 -0.17 -0.04 0.08 -0.04 2.71 2.54 3hx5M1 ASP 88 HB3 -0.09 0.01 0.02 -0.04 2.70 2.60 3hx5M1 GLU 89 H -0.49 0.07 0.14 -0.55 8.60 7.78 3hx5M1 GLU 89 HA -0.54 0.19 0.75 -0.75 4.29 3.93 3hx5M1 GLU 89 HB2 -0.25 -0.01 0.06 -0.04 2.09 1.85 3hx5M1 GLU 89 HB3 -0.14 0.00 0.08 -0.04 1.99 1.90 3hx5M1 GLU 89 HG2 -0.05 0.14 -0.22 -0.04 2.34 2.16 3hx5M1 GLU 89 HG3 -0.14 -0.06 -0.07 -0.04 2.34 2.03 3hx5M1 TRP 90 H -2.00 0.20 0.04 -0.55 7.97 5.66 3hx5M1 TRP 90 HA -0.30 0.26 0.93 -0.75 4.62 4.75 3hx5M1 TRP 90 HB2 -0.55 0.04 -0.04 -0.04 3.23 2.64 3hx5M1 TRP 90 HB3 -0.13 -0.05 0.08 -0.04 3.23 3.09 3hx5M1 TRP 90 HD1 -0.52 0.05 -0.23 -0.04 7.22 6.48 3hx5M1 TRP 90 HE1 -0.14 0.11 -0.36 -0.04 10.20 9.77 3hx5M1 TRP 90 HE3 -0.10 -0.02 -0.03 -0.04 7.59 7.40 3hx5M1 TRP 90 HZ2 -0.16 0.06 -0.01 -0.04 7.44 7.29 3hx5M1 TRP 90 HZ3 -0.10 -0.01 -0.04 -0.04 7.13 6.94 3hx5M1 TRP 90 HH2 -0.14 -0.08 0.01 -0.04 7.19 6.94 3hx5M1 GLY 91 H -0.19 0.05 -0.14 -0.55 8.43 7.60 3hx5M1 GLY 91 HA2 0.09 0.05 0.27 -0.51 4.01 3.92 3hx5M1 GLY 91 HA3 0.08 0.03 0.45 -0.51 4.01 4.06 3hx5M1 LYS 92 H 0.16 0.10 0.24 -0.55 8.42 8.37 3hx5M1 LYS 92 HA 0.26 0.25 0.86 -0.75 4.32 4.94 3hx5M1 LYS 92 HB2 0.13 -0.06 0.09 -0.04 1.87 1.98 3hx5M1 LYS 92 HB3 0.13 0.04 0.13 -0.04 1.79 2.05 3hx5M1 LYS 92 HG2 0.11 0.10 -0.04 -0.04 1.46 1.59 3hx5M1 LYS 92 HG3 0.10 -0.10 -0.09 -0.04 1.46 1.34 3hx5M1 LYS 92 HD2 0.07 -0.02 0.01 -0.04 1.69 1.71 3hx5M1 LYS 92 HD3 0.07 0.05 0.03 -0.04 1.68 1.78 3hx5M1 LYS 92 HE2 0.06 0.04 -0.00 -0.04 2.99 3.04 3hx5M1 LYS 92 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 3hx5M1 THR 93 H 0.25 0.22 0.15 -0.55 8.28 8.35 3hx5M1 THR 93 HA 0.34 0.02 0.27 -0.75 4.39 4.26 3hx5M1 THR 93 HB 0.04 0.10 0.13 -0.04 4.32 4.54 3hx5M1 THR 93 HG23 -0.17 0.00 -0.05 -0.04 1.22 0.96 3hx5M1 PRO 94 HA 0.09 0.08 0.43 -0.51 4.44 4.53 3hx5M1 PRO 94 HB2 0.10 0.01 -0.00 -0.04 2.28 2.34 3hx5M1 PRO 94 HB3 0.10 0.07 0.04 -0.04 2.02 2.19 3hx5M1 PRO 94 HG2 0.06 0.13 -0.03 -0.04 2.03 2.16 3hx5M1 PRO 94 HG3 0.05 0.07 -0.02 -0.04 2.03 2.09 3hx5M1 PRO 94 HD2 0.11 0.04 -0.08 -0.04 3.68 3.71 3hx5M1 PRO 94 HD3 0.07 0.10 0.11 -0.04 3.65 3.89 3hx5M1 ASP 95 H 0.16 0.23 -0.21 -0.55 8.40 8.04 3hx5M1 ASP 95 HA 0.13 0.06 0.44 -0.75 4.63 4.50 3hx5M1 ASP 95 HB2 0.19 0.21 0.25 -0.04 2.71 3.33 3hx5M1 ASP 95 HB3 0.13 0.00 0.02 -0.04 2.70 2.82 3hx5M1 ALA 96 H 0.32 0.51 -0.01 -0.55 8.40 8.68 3hx5M1 ALA 96 HA 0.30 0.01 0.44 -0.75 4.34 4.34 3hx5M1 ALA 96 HB3 0.53 0.04 0.00 -0.04 1.41 1.94 3hx5M1 MET 97 H 0.24 0.70 -0.13 -0.55 8.47 8.73 3hx5M1 MET 97 HA 0.35 -0.01 0.40 -0.75 4.52 4.50 3hx5M1 MET 97 HB2 0.08 0.05 0.07 -0.04 2.15 2.32 3hx5M1 MET 97 HB3 0.11 0.09 0.05 -0.04 2.03 2.23 3hx5M1 MET 97 HG2 0.03 0.00 -0.05 -0.04 2.63 2.57 3hx5M1 MET 97 HG3 0.12 -0.01 0.03 -0.04 2.56 2.66 3hx5M1 MET 97 HE3 -0.56 -0.00 -0.03 -0.04 2.10 1.47 3hx5M1 LYS 98 H 0.15 0.37 -0.45 -0.55 8.42 7.94 3hx5M1 LYS 98 HA 0.10 0.03 0.54 -0.75 4.32 4.24 3hx5M1 LYS 98 HB2 0.11 0.18 0.27 -0.04 1.87 2.39 3hx5M1 LYS 98 HB3 0.09 -0.07 -0.01 -0.04 1.79 1.75 3hx5M1 LYS 98 HG2 0.07 -0.06 0.04 -0.04 1.46 1.47 3hx5M1 LYS 98 HG3 0.09 0.09 0.06 -0.04 1.46 1.65 3hx5M1 LYS 98 HD2 0.08 -0.02 0.01 -0.04 1.69 1.72 3hx5M1 LYS 98 HD3 0.06 -0.04 -0.01 -0.04 1.68 1.65 3hx5M1 LYS 98 HE2 0.06 -0.02 -0.03 -0.04 2.99 2.96 3hx5M1 LYS 98 HE3 0.08 0.03 -0.05 -0.04 2.99 3.01 3hx5M1 ALA 99 H 0.16 0.62 0.04 -0.55 8.40 8.67 3hx5M1 ALA 99 HA 0.12 -0.00 0.41 -0.75 4.34 4.11 3hx5M1 ALA 99 HB3 0.26 0.03 0.12 -0.04 1.41 1.78 3hx5M1 ALA 100 H 0.10 0.69 -0.18 -0.55 8.40 8.46 3hx5M1 ALA 100 HA 0.01 -0.03 0.35 -0.75 4.34 3.92 3hx5M1 ALA 100 HB3 0.33 0.05 0.10 -0.04 1.41 1.84 3hx5M1 MET 101 H 0.15 0.56 -0.12 -0.55 8.47 8.51 3hx5M1 MET 101 HA 0.12 -0.03 0.33 -0.75 4.52 4.18 3hx5M1 MET 101 HB2 0.11 0.07 0.14 -0.04 2.15 2.43 3hx5M1 MET 101 HB3 0.08 0.10 0.12 -0.04 2.03 2.29 3hx5M1 MET 101 HG2 0.06 -0.03 -0.03 -0.04 2.63 2.58 3hx5M1 MET 101 HG3 0.07 -0.06 0.11 -0.04 2.56 2.64 3hx5M1 MET 101 HE3 0.05 0.01 -0.01 -0.04 2.10 2.11 3hx5M1 ALA 102 H 0.07 0.51 -0.45 -0.55 8.40 7.98 3hx5M1 ALA 102 HA 0.04 0.00 0.46 -0.75 4.34 4.09 3hx5M1 ALA 102 HB3 0.05 0.05 0.14 -0.04 1.41 1.60 3hx5M1 LEU 103 H 0.01 0.69 0.10 -0.55 8.37 8.62 3hx5M1 LEU 103 HA -0.03 -0.02 0.41 -0.75 4.35 3.95 3hx5M1 LEU 103 HB2 -0.11 -0.01 0.14 -0.04 1.64 1.63 3hx5M1 LEU 103 HB3 -0.10 0.22 0.24 -0.04 1.64 1.96 3hx5M1 LEU 103 HG -0.16 -0.01 -0.16 -0.04 1.64 1.27 3hx5M1 LEU 103 HD13 -0.10 -0.03 0.06 -0.04 0.93 0.81 3hx5M1 LEU 103 HD23 -0.56 -0.01 0.04 -0.04 0.89 0.33 3hx5M1 GLU 104 H 0.06 0.63 -0.12 -0.55 8.60 8.63 3hx5M1 GLU 104 HA 0.04 -0.00 0.48 -0.75 4.29 4.05 3hx5M1 GLU 104 HB2 0.10 0.09 0.07 -0.04 2.09 2.30 3hx5M1 GLU 104 HB3 0.08 -0.03 -0.00 -0.04 1.99 1.99 3hx5M1 GLU 104 HG2 0.23 0.12 -0.04 -0.04 2.34 2.62 3hx5M1 GLU 104 HG3 0.15 0.01 -0.07 -0.04 2.34 2.38 3hx5M1 LYS 105 H 0.04 0.58 -0.22 -0.55 8.42 8.26 3hx5M1 LYS 105 HA 0.03 -0.01 0.52 -0.75 4.32 4.11 3hx5M1 LYS 105 HB2 0.03 0.18 0.27 -0.04 1.87 2.31 3hx5M1 LYS 105 HB3 0.02 -0.08 0.05 -0.04 1.79 1.74 3hx5M1 LYS 105 HG2 0.03 -0.09 0.05 -0.04 1.46 1.41 3hx5M1 LYS 105 HG3 0.04 0.22 0.10 -0.04 1.46 1.78 3hx5M1 LYS 105 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 3hx5M1 LYS 105 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 3hx5M1 LYS 105 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.94 3hx5M1 LYS 105 HE3 0.03 0.02 -0.01 -0.04 2.99 2.98 3hx5M1 LYS 106 H 0.01 0.52 -0.18 -0.55 8.42 8.21 3hx5M1 LYS 106 HA 0.01 0.01 0.42 -0.75 4.32 4.00 3hx5M1 LYS 106 HB2 0.00 0.08 0.10 -0.04 1.87 2.02 3hx5M1 LYS 106 HB3 -0.02 0.15 0.21 -0.04 1.79 2.09 3hx5M1 LYS 106 HG2 -0.00 -0.06 -0.04 -0.04 1.46 1.31 3hx5M1 LYS 106 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 3hx5M1 LYS 106 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.64 3hx5M1 LYS 106 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 3hx5M1 LYS 106 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.89 3hx5M1 LYS 106 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 3hx5M1 LEU 107 H -0.02 0.58 -0.06 -0.55 8.37 8.32 3hx5M1 LEU 107 HA -0.05 -0.01 0.36 -0.75 4.35 3.90 3hx5M1 LEU 107 HB2 -0.04 0.15 0.20 -0.04 1.64 1.91 3hx5M1 LEU 107 HB3 -0.11 -0.05 -0.02 -0.04 1.64 1.42 3hx5M1 LEU 107 HG -0.13 0.16 0.07 -0.04 1.64 1.70 3hx5M1 LEU 107 HD13 -0.18 -0.02 -0.03 -0.04 0.93 0.66 3hx5M1 LEU 107 HD23 -0.50 -0.02 -0.06 -0.04 0.89 0.27 3hx5M1 ASN 108 H 0.02 0.62 -0.15 -0.55 8.53 8.47 3hx5M1 ASN 108 HA 0.06 -0.03 0.38 -0.75 4.76 4.42 3hx5M1 ASN 108 HB2 0.04 0.10 0.15 -0.04 2.88 3.13 3hx5M1 ASN 108 HB3 0.03 0.13 0.14 -0.04 2.79 3.06 3hx5M1 ASN 108 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.93 3hx5M1 ASN 108 HD22 0.02 0.06 -0.05 -0.04 7.74 7.74 3hx5M1 GLN 109 H 0.02 0.45 -0.46 -0.55 8.47 7.93 3hx5M1 GLN 109 HA 0.02 0.00 0.39 -0.75 4.36 4.02 3hx5M1 GLN 109 HB2 0.02 0.09 0.14 -0.04 2.15 2.36 3hx5M1 GLN 109 HB3 0.01 0.18 0.19 -0.04 2.02 2.37 3hx5M1 GLN 109 HG2 0.01 0.00 -0.01 -0.04 2.40 2.37 3hx5M1 GLN 109 HG3 0.02 -0.05 -0.18 -0.04 2.39 2.13 3hx5M1 GLN 109 HE21 0.01 0.01 -0.02 -0.04 6.97 6.92 3hx5M1 GLN 109 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.60 3hx5M1 ALA 110 H 0.02 0.55 0.02 -0.55 8.40 8.45 3hx5M1 ALA 110 HA 0.03 -0.02 0.41 -0.75 4.34 4.01 3hx5M1 ALA 110 HB3 0.03 0.04 0.14 -0.04 1.41 1.58 3hx5M1 LEU 111 H 0.05 0.67 -0.22 -0.55 8.37 8.33 3hx5M1 LEU 111 HA 0.04 -0.01 0.37 -0.75 4.35 3.99 3hx5M1 LEU 111 HB2 0.07 0.22 0.17 -0.04 1.64 2.06 3hx5M1 LEU 111 HB3 0.07 -0.09 -0.01 -0.04 1.64 1.56 3hx5M1 LEU 111 HG 0.13 0.19 0.00 -0.04 1.64 1.91 3hx5M1 LEU 111 HD13 0.22 -0.03 -0.13 -0.04 0.93 0.94 3hx5M1 LEU 111 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 3hx5M1 LEU 112 H 0.04 0.63 -0.04 -0.55 8.37 8.45 3hx5M1 LEU 112 HA 0.04 -0.05 0.37 -0.75 4.35 3.96 3hx5M1 LEU 112 HB2 0.02 0.15 0.22 -0.04 1.64 2.00 3hx5M1 LEU 112 HB3 0.01 -0.06 0.03 -0.04 1.64 1.59 3hx5M1 LEU 112 HG 0.01 -0.00 0.10 -0.04 1.64 1.70 3hx5M1 LEU 112 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 3hx5M1 LEU 112 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.80 3hx5M1 ASP 113 H 0.04 0.62 -0.28 -0.55 8.40 8.23 3hx5M1 ASP 113 HA 0.04 0.01 0.43 -0.75 4.63 4.35 3hx5M1 ASP 113 HB2 0.03 0.15 0.22 -0.04 2.71 3.07 3hx5M1 ASP 113 HB3 0.02 -0.08 -0.01 -0.04 2.70 2.59 3hx5M1 LEU 114 H 0.04 0.72 0.02 -0.55 8.37 8.60 3hx5M1 LEU 114 HA 0.02 -0.05 0.43 -0.75 4.35 3.99 3hx5M1 LEU 114 HB2 0.03 0.02 0.11 -0.04 1.64 1.76 3hx5M1 LEU 114 HB3 0.04 0.17 0.21 -0.04 1.64 2.02 3hx5M1 LEU 114 HG 0.03 -0.02 -0.24 -0.04 1.64 1.36 3hx5M1 LEU 114 HD13 -0.00 -0.04 0.01 -0.04 0.93 0.86 3hx5M1 LEU 114 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 3hx5M1 HIS 115 H 0.14 0.80 -0.04 -0.55 8.41 8.77 3hx5M1 HIS 115 HA 0.02 -0.03 0.38 -0.75 4.63 4.25 3hx5M1 HIS 115 HB2 0.02 0.02 0.08 -0.04 3.26 3.33 3hx5M1 HIS 115 HB3 0.02 0.16 0.10 -0.04 3.20 3.43 3hx5M1 HIS 115 HD2 0.03 0.03 0.10 -0.04 6.97 7.07 3hx5M1 HIS 115 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 3hx5M1 ALA 116 H 0.11 0.42 -0.51 -0.55 8.40 7.88 3hx5M1 ALA 116 HA 0.11 -0.01 0.37 -0.75 4.34 4.05 3hx5M1 ALA 116 HB3 0.05 0.10 0.16 -0.04 1.41 1.68 3hx5M1 LEU 117 H 0.01 0.47 -0.00 -0.55 8.37 8.31 3hx5M1 LEU 117 HA -0.01 0.02 0.45 -0.75 4.35 4.05 3hx5M1 LEU 117 HB2 -0.01 0.06 0.13 -0.04 1.64 1.78 3hx5M1 LEU 117 HB3 -0.02 0.12 0.16 -0.04 1.64 1.86 3hx5M1 LEU 117 HG -0.05 -0.08 -0.10 -0.04 1.64 1.37 3hx5M1 LEU 117 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.89 3hx5M1 LEU 117 HD23 -0.04 -0.02 -0.13 -0.04 0.89 0.65 3hx5M1 GLY 118 H -0.05 0.63 -0.23 -0.55 8.43 8.24 3hx5M1 GLY 118 HA2 -0.06 -0.07 0.29 -0.51 4.01 3.67 3hx5M1 GLY 118 HA3 -0.12 0.07 0.30 -0.51 4.01 3.75 3hx5M1 SER 119 H -0.09 0.53 -0.16 -0.55 8.46 8.19 3hx5M1 SER 119 HA -0.04 -0.05 0.36 -0.75 4.49 4.00 3hx5M1 SER 119 HB2 0.01 0.13 0.10 -0.04 3.95 4.16 3hx5M1 SER 119 HB3 0.01 -0.05 0.07 -0.04 3.93 3.92 3hx5M1 ALA 120 H -0.02 0.41 -0.24 -0.55 8.40 8.01 3hx5M1 ALA 120 HA -0.00 0.02 0.45 -0.75 4.34 4.05 3hx5M1 ALA 120 HB3 -0.01 0.02 0.16 -0.04 1.41 1.53 3hx5M1 ARG 121 H -0.03 0.60 -0.06 -0.55 8.46 8.42 3hx5M1 ARG 121 HA -0.02 0.10 0.56 -0.75 4.34 4.23 3hx5M1 ARG 121 HB2 -0.04 0.04 0.04 -0.04 1.90 1.90 3hx5M1 ARG 121 HB3 -0.03 -0.09 0.14 -0.04 1.80 1.78 3hx5M1 ARG 121 HG2 -0.04 0.14 0.03 -0.04 1.67 1.76 3hx5M1 ARG 121 HG3 -0.06 -0.22 0.01 -0.04 1.67 1.36 3hx5M1 ARG 121 HD2 -0.03 -0.05 0.03 -0.04 3.22 3.12 3hx5M1 ARG 121 HD3 -0.02 0.14 -0.11 -0.04 3.22 3.18 3hx5M1 THR 122 H -0.01 0.31 -0.78 -0.55 8.28 7.25 3hx5M1 THR 122 HA -0.00 -0.00 0.33 -0.75 4.39 3.96 3hx5M1 THR 122 HB 0.01 -0.07 0.23 -0.04 4.32 4.44 3hx5M1 THR 122 HG23 0.00 0.02 0.05 -0.04 1.22 1.25 3hx5M1 ASP 123 H -0.01 0.43 -0.10 -0.55 8.40 8.17 3hx5M1 ASP 123 HA 0.05 0.26 0.89 -0.75 4.63 5.07 3hx5M1 ASP 123 HB2 0.02 0.12 -0.04 -0.04 2.71 2.77 3hx5M1 ASP 123 HB3 0.01 -0.08 0.21 -0.04 2.70 2.80 3hx5M1 PRO 124 HA 0.02 0.04 0.46 -0.51 4.44 4.44 3hx5M1 PRO 124 HB2 0.05 0.04 0.01 -0.04 2.28 2.34 3hx5M1 PRO 124 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 3hx5M1 PRO 124 HG2 0.07 -0.00 0.10 -0.04 2.03 2.16 3hx5M1 PRO 124 HG3 0.04 0.10 0.06 -0.04 2.03 2.19 3hx5M1 PRO 124 HD2 0.04 0.29 0.19 -0.04 3.68 4.16 3hx5M1 PRO 124 HD3 0.03 0.15 -0.20 -0.04 3.65 3.58 3hx5M1 HIS 125 H 0.15 0.22 -0.17 -0.55 8.41 8.06 3hx5M1 HIS 125 HA 0.06 0.09 0.44 -0.75 4.63 4.47 3hx5M1 HIS 125 HB2 0.02 0.05 0.09 -0.04 3.26 3.39 3hx5M1 HIS 125 HB3 0.03 0.03 0.06 -0.04 3.20 3.28 3hx5M1 HIS 125 HD2 0.04 -0.01 0.02 -0.04 6.97 6.98 3hx5M1 HIS 125 HE1 -0.15 0.03 -0.07 -0.04 7.75 7.52 3hx5M1 LEU 126 H 0.11 0.19 -0.19 -0.55 8.37 7.93 3hx5M1 LEU 126 HA 0.07 0.08 0.42 -0.75 4.35 4.17 3hx5M1 LEU 126 HB2 0.15 0.02 0.09 -0.04 1.64 1.85 3hx5M1 LEU 126 HB3 0.04 0.14 0.12 -0.04 1.64 1.89 3hx5M1 LEU 126 HG 0.08 -0.03 -0.20 -0.04 1.64 1.45 3hx5M1 LEU 126 HD13 0.14 0.00 -0.03 -0.04 0.93 1.00 3hx5M1 LEU 126 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 3hx5M1 CYS 127 H -0.02 0.38 -0.14 -0.55 8.50 8.17 3hx5M1 CYS 127 HA -0.10 0.03 0.50 -0.75 4.58 4.25 3hx5M1 CYS 127 HB2 -0.04 0.06 0.15 -0.04 2.97 3.10 3hx5M1 CYS 127 HB3 -0.03 -0.01 0.05 -0.04 2.97 2.94 3hx5M1 ASP 128 H 0.03 0.60 -0.12 -0.55 8.40 8.36 3hx5M1 ASP 128 HA 0.06 -0.02 0.34 -0.75 4.63 4.25 3hx5M1 ASP 128 HB2 0.04 0.04 0.13 -0.04 2.71 2.88 3hx5M1 ASP 128 HB3 -0.01 0.11 0.14 -0.04 2.70 2.90 3hx5M1 PHE 129 H 0.07 0.62 -0.13 -0.55 8.34 8.34 3hx5M1 PHE 129 HA 0.09 0.01 0.40 -0.75 4.62 4.37 3hx5M1 PHE 129 HB2 -0.24 0.05 0.12 -0.04 3.15 3.04 3hx5M1 PHE 129 HB3 -0.07 0.07 0.18 -0.04 3.06 3.20 3hx5M1 PHE 129 HD2 0.05 0.01 -0.03 -0.04 7.28 7.27 3hx5M1 PHE 129 HE2 -0.04 -0.01 -0.05 -0.04 7.38 7.24 3hx5M1 PHE 129 HZ 0.20 0.03 -0.33 -0.04 7.32 7.18 3hx5M1 LEU 130 H 0.15 0.48 -0.32 -0.55 8.37 8.13 3hx5M1 LEU 130 HA -0.02 0.02 0.41 -0.75 4.35 4.01 3hx5M1 LEU 130 HB2 0.20 0.17 0.21 -0.04 1.64 2.17 3hx5M1 LEU 130 HB3 0.11 -0.11 0.01 -0.04 1.64 1.60 3hx5M1 LEU 130 HG 0.16 0.15 0.05 -0.04 1.64 1.96 3hx5M1 LEU 130 HD13 0.10 -0.01 -0.07 -0.04 0.93 0.91 3hx5M1 LEU 130 HD23 -0.16 -0.02 -0.03 -0.04 0.89 0.63 3hx5M1 GLU 131 H 0.10 0.64 0.09 -0.55 8.60 8.89 3hx5M1 GLU 131 HA 0.02 -0.09 0.44 -0.75 4.29 3.90 3hx5M1 GLU 131 HB2 0.03 0.10 0.17 -0.04 2.09 2.35 3hx5M1 GLU 131 HB3 0.00 -0.03 0.04 -0.04 1.99 1.96 3hx5M1 GLU 131 HG2 0.02 -0.07 0.06 -0.04 2.34 2.31 3hx5M1 GLU 131 HG3 0.17 0.20 0.08 -0.04 2.34 2.76 3hx5M1 THR 132 H -0.05 0.61 -0.21 -0.55 8.28 8.07 3hx5M1 THR 132 HA -0.18 0.04 0.50 -0.75 4.39 4.00 3hx5M1 THR 132 HB -0.26 0.10 0.10 -0.04 4.32 4.21 3hx5M1 THR 132 HG23 -0.53 -0.02 -0.06 -0.04 1.22 0.57 3hx5M1 HIS 133 H -0.14 0.46 0.01 -0.55 8.41 8.19 3hx5M1 HIS 133 HA -0.21 0.23 1.08 -0.75 4.63 4.99 3hx5M1 HIS 133 HB2 -0.47 0.09 0.08 -0.04 3.26 2.92 3hx5M1 HIS 133 HB3 -0.50 -0.03 0.15 -0.04 3.20 2.79 3hx5M1 HIS 133 HD2 -0.10 0.10 0.07 -0.04 6.97 6.99 3hx5M1 HIS 133 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.64 3hx5M1 PHE 134 H 0.07 0.36 0.01 -0.55 8.34 8.23 3hx5M1 PHE 134 HA -0.01 0.23 1.05 -0.75 4.62 5.14 3hx5M1 PHE 134 HB2 -0.06 0.05 0.15 -0.04 3.15 3.25 3hx5M1 PHE 134 HB3 0.05 -0.05 -0.04 -0.04 3.06 2.98 3hx5M1 PHE 134 HD2 -0.15 -0.01 -0.08 -0.04 7.28 7.01 3hx5M1 PHE 134 HE2 -0.69 -0.03 -0.07 -0.04 7.38 6.55 3hx5M1 PHE 134 HZ -0.12 0.12 0.01 -0.04 7.32 7.28 3hx5M1 LEU 135 H 0.11 0.55 0.18 -0.55 8.37 8.67 3hx5M1 LEU 135 HA 0.08 0.05 0.43 -0.75 4.35 4.15 3hx5M1 LEU 135 HB2 0.01 0.10 0.23 -0.04 1.64 1.93 3hx5M1 LEU 135 HB3 -0.00 0.00 0.05 -0.04 1.64 1.65 3hx5M1 LEU 135 HG 0.06 0.07 -0.20 -0.04 1.64 1.53 3hx5M1 LEU 135 HD13 -0.08 0.00 -0.03 -0.04 0.93 0.79 3hx5M1 LEU 135 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 3hx5M1 ASP 136 H -0.01 0.35 0.00 -0.55 8.40 8.19 3hx5M1 ASP 136 HA -0.01 0.02 0.40 -0.75 4.63 4.29 3hx5M1 ASP 136 HB2 -0.03 0.05 0.13 -0.04 2.71 2.82 3hx5M1 ASP 136 HB3 -0.04 0.11 0.05 -0.04 2.70 2.77 3hx5M1 GLU 137 H -0.02 0.15 -0.54 -0.55 8.60 7.65 3hx5M1 GLU 137 HA -0.02 0.04 0.36 -0.75 4.29 3.91 3hx5M1 GLU 137 HB2 -0.02 0.16 0.01 -0.04 2.09 2.19 3hx5M1 GLU 137 HB3 -0.04 -0.02 0.01 -0.04 1.99 1.90 3hx5M1 GLU 137 HG2 -0.10 -0.09 -0.28 -0.04 2.34 1.83 3hx5M1 GLU 137 HG3 -0.15 0.16 -0.04 -0.04 2.34 2.27 3hx5M1 GLU 138 H 0.05 0.51 -0.19 -0.55 8.60 8.41 3hx5M1 GLU 138 HA 0.06 0.04 0.51 -0.75 4.29 4.14 3hx5M1 GLU 138 HB2 0.07 0.17 0.21 -0.04 2.09 2.50 3hx5M1 GLU 138 HB3 0.06 -0.05 0.03 -0.04 1.99 1.98 3hx5M1 GLU 138 HG2 0.17 0.21 0.05 -0.04 2.34 2.73 3hx5M1 GLU 138 HG3 0.14 -0.07 -0.03 -0.04 2.34 2.33 3hx5M1 VAL 139 H 0.02 0.47 -0.01 -0.55 8.24 8.17 3hx5M1 VAL 139 HA 0.02 0.02 0.43 -0.75 4.13 3.85 3hx5M1 VAL 139 HB 0.00 0.07 0.19 -0.04 2.12 2.35 3hx5M1 VAL 139 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 3hx5M1 VAL 139 HG23 0.01 0.03 0.04 -0.04 0.95 0.99 3hx5M1 LYS 140 H 0.00 0.65 -0.06 -0.55 8.42 8.45 3hx5M1 LYS 140 HA -0.00 -0.02 0.36 -0.75 4.32 3.90 3hx5M1 LYS 140 HB2 -0.01 0.15 0.16 -0.04 1.87 2.13 3hx5M1 LYS 140 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.71 3hx5M1 LYS 140 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.41 3hx5M1 LYS 140 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.44 3hx5M1 LYS 140 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 3hx5M1 LYS 140 HD3 -0.02 0.06 -0.11 -0.04 1.68 1.56 3hx5M1 LYS 140 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 3hx5M1 LYS 140 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 3hx5M1 LEU 141 H 0.02 0.40 -0.42 -0.55 8.37 7.83 3hx5M1 LEU 141 HA 0.03 0.01 0.44 -0.75 4.35 4.08 3hx5M1 LEU 141 HB2 0.02 0.10 0.13 -0.04 1.64 1.84 3hx5M1 LEU 141 HB3 0.04 0.10 0.14 -0.04 1.64 1.89 3hx5M1 LEU 141 HG 0.08 -0.04 -0.15 -0.04 1.64 1.49 3hx5M1 LEU 141 HD13 0.02 -0.02 0.04 -0.04 0.93 0.92 3hx5M1 LEU 141 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 3hx5M1 ILE 142 H 0.03 0.59 -0.07 -0.55 8.25 8.26 3hx5M1 ILE 142 HA 0.06 0.03 0.56 -0.75 4.18 4.07 3hx5M1 ILE 142 HB 0.03 0.06 0.17 -0.04 1.89 2.11 3hx5M1 ILE 142 HG12 0.06 -0.08 -0.03 -0.04 1.49 1.39 3hx5M1 ILE 142 HG13 0.05 0.40 0.11 -0.04 1.21 1.73 3hx5M1 ILE 142 HG23 0.04 -0.02 -0.02 -0.04 0.93 0.89 3hx5M1 ILE 142 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 3hx5M1 LYS 143 H 0.01 0.64 -0.01 -0.55 8.42 8.51 3hx5M1 LYS 143 HA -0.00 0.00 0.38 -0.75 4.32 3.94 3hx5M1 LYS 143 HB2 -0.01 0.01 0.12 -0.04 1.87 1.94 3hx5M1 LYS 143 HB3 -0.01 0.16 0.19 -0.04 1.79 2.09 3hx5M1 LYS 143 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.40 3hx5M1 LYS 143 HG3 -0.03 -0.03 -0.29 -0.04 1.46 1.07 3hx5M1 LYS 143 HD2 -0.02 -0.07 0.06 -0.04 1.69 1.63 3hx5M1 LYS 143 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 3hx5M1 LYS 143 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 3hx5M1 LYS 143 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 3hx5M1 LYS 144 H -0.01 0.51 -0.19 -0.55 8.42 8.18 3hx5M1 LYS 144 HA -0.12 -0.02 0.31 -0.75 4.32 3.74 3hx5M1 LYS 144 HB2 -0.02 0.11 0.15 -0.04 1.87 2.08 3hx5M1 LYS 144 HB3 0.04 0.14 0.12 -0.04 1.79 2.05 3hx5M1 LYS 144 HG2 -0.05 -0.03 -0.14 -0.04 1.46 1.20 3hx5M1 LYS 144 HG3 -0.12 -0.04 0.04 -0.04 1.46 1.30 3hx5M1 LYS 144 HD2 0.14 0.02 -0.02 -0.04 1.69 1.79 3hx5M1 LYS 144 HD3 0.15 -0.03 -0.02 -0.04 1.68 1.73 3hx5M1 LYS 144 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 3hx5M1 LYS 144 HE3 0.00 0.11 -0.02 -0.04 2.99 3.04 3hx5M1 MET 145 H 0.05 0.45 -0.30 -0.55 8.47 8.12 3hx5M1 MET 145 HA 0.12 0.01 0.59 -0.75 4.52 4.48 3hx5M1 MET 145 HB2 0.11 0.13 0.22 -0.04 2.15 2.56 3hx5M1 MET 145 HB3 0.13 -0.04 0.07 -0.04 2.03 2.15 3hx5M1 MET 145 HG2 0.30 -0.07 0.05 -0.04 2.63 2.88 3hx5M1 MET 145 HG3 0.27 0.05 0.04 -0.04 2.56 2.88 3hx5M1 MET 145 HE3 0.33 -0.01 -0.07 -0.04 2.10 2.31 3hx5M1 GLY 146 H 0.02 0.66 -0.10 -0.55 8.43 8.46 3hx5M1 GLY 146 HA2 0.03 -0.01 0.46 -0.51 4.01 3.98 3hx5M1 GLY 146 HA3 0.01 0.06 0.38 -0.51 4.01 3.95 3hx5M1 ASP 147 H -0.05 0.68 0.02 -0.55 8.40 8.50 3hx5M1 ASP 147 HA -0.03 -0.02 0.30 -0.75 4.63 4.12 3hx5M1 ASP 147 HB2 -0.19 0.16 0.12 -0.04 2.71 2.76 3hx5M1 ASP 147 HB3 -0.11 -0.04 0.00 -0.04 2.70 2.52 3hx5M1 HIS 148 H -0.08 0.38 -0.44 -0.55 8.41 7.72 3hx5M1 HIS 148 HA -0.08 -0.01 0.39 -0.75 4.63 4.19 3hx5M1 HIS 148 HB2 -0.09 0.12 0.23 -0.04 3.26 3.48 3hx5M1 HIS 148 HB3 -0.16 -0.08 0.00 -0.04 3.20 2.92 3hx5M1 HIS 148 HD2 -0.41 -0.03 -0.03 -0.04 6.97 6.45 3hx5M1 HIS 148 HE1 -0.14 -0.02 -0.02 -0.04 7.75 7.53 3hx5M1 LEU 149 H 0.07 0.63 -0.09 -0.55 8.37 8.44 3hx5M1 LEU 149 HA 0.06 -0.05 0.44 -0.75 4.35 4.05 3hx5M1 LEU 149 HB2 0.04 0.18 0.26 -0.04 1.64 2.08 3hx5M1 LEU 149 HB3 0.04 -0.07 0.03 -0.04 1.64 1.61 3hx5M1 LEU 149 HG 0.08 0.07 0.02 -0.04 1.64 1.76 3hx5M1 LEU 149 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.89 3hx5M1 LEU 149 HD23 0.08 -0.02 0.01 -0.04 0.89 0.91 3hx5M1 THR 150 H 0.03 0.60 -0.04 -0.55 8.28 8.31 3hx5M1 THR 150 HA 0.03 -0.02 0.34 -0.75 4.39 3.98 3hx5M1 THR 150 HB 0.01 0.12 0.14 -0.04 4.32 4.56 3hx5M1 THR 150 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 3hx5M1 ASN 151 H 0.04 0.58 -0.17 -0.55 8.53 8.42 3hx5M1 ASN 151 HA 0.03 0.02 0.41 -0.75 4.76 4.47 3hx5M1 ASN 151 HB2 0.06 0.11 0.16 -0.04 2.88 3.16 3hx5M1 ASN 151 HB3 0.02 -0.04 -0.00 -0.04 2.79 2.73 3hx5M1 ASN 151 HD21 -0.00 -0.08 -0.00 -0.04 7.03 6.90 3hx5M1 ASN 151 HD22 0.01 0.50 0.13 -0.04 7.74 8.33 3hx5M1 LEU 152 H 0.04 0.66 -0.05 -0.55 8.37 8.48 3hx5M1 LEU 152 HA -0.00 0.01 0.42 -0.75 4.35 4.02 3hx5M1 LEU 152 HB2 0.04 0.09 0.22 -0.04 1.64 1.95 3hx5M1 LEU 152 HB3 0.03 -0.09 -0.01 -0.04 1.64 1.53 3hx5M1 LEU 152 HG -0.06 0.12 0.04 -0.04 1.64 1.70 3hx5M1 LEU 152 HD13 -0.04 -0.05 -0.17 -0.04 0.93 0.62 3hx5M1 LEU 152 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.78 3hx5M1 HIS 153 H 0.14 0.76 -0.02 -0.55 8.41 8.74 3hx5M1 HIS 153 HA 0.02 -0.04 0.32 -0.75 4.63 4.17 3hx5M1 HIS 153 HB2 0.02 -0.02 0.10 -0.04 3.26 3.32 3hx5M1 HIS 153 HB3 0.01 0.12 0.12 -0.04 3.20 3.41 3hx5M1 HIS 153 HD2 0.02 -0.04 0.00 -0.04 6.97 6.91 3hx5M1 HIS 153 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 3hx5M1 ARG 154 H 0.10 0.43 -0.33 -0.55 8.46 8.11 3hx5M1 ARG 154 HA 0.03 -0.11 0.36 -0.75 4.34 3.87 3hx5M1 ARG 154 HB2 0.06 -0.01 0.13 -0.04 1.90 2.04 3hx5M1 ARG 154 HB3 0.03 0.20 0.17 -0.04 1.80 2.16 3hx5M1 ARG 154 HG2 0.01 0.33 -0.16 -0.04 1.67 1.80 3hx5M1 ARG 154 HG3 0.03 -0.18 0.06 -0.04 1.67 1.54 3hx5M1 ARG 154 HD2 0.02 0.01 -0.00 -0.04 3.22 3.20 3hx5M1 ARG 154 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 3hx5M1 LEU 155 H -0.01 0.42 -0.35 -0.55 8.37 7.89 3hx5M1 LEU 155 HA -0.02 0.10 0.48 -0.75 4.35 4.15 3hx5M1 LEU 155 HB2 -0.01 0.12 0.22 -0.04 1.64 1.92 3hx5M1 LEU 155 HB3 -0.02 -0.08 0.26 -0.04 1.64 1.76 3hx5M1 LEU 155 HG -0.01 -0.00 0.01 -0.04 1.64 1.59 3hx5M1 LEU 155 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 3hx5M1 LEU 155 HD23 -0.02 -0.04 0.03 -0.04 0.89 0.82 3hx5M1 GLY 156 H -0.05 0.37 -0.30 -0.55 8.43 7.90 3hx5M1 GLY 156 HA2 -0.04 0.14 0.92 -0.51 4.01 4.51 3hx5M1 GLY 156 HA3 -0.09 -0.01 0.28 -0.51 4.01 3.67 3hx5M1 GLY 157 H -0.05 0.10 0.12 -0.55 8.43 8.05 3hx5M1 GLY 157 HA2 -0.02 0.17 0.67 -0.51 4.01 4.32 3hx5M1 GLY 157 HA3 -0.02 -0.01 0.43 -0.51 4.01 3.89 3hx5M1 PRO 158 HA -0.00 0.09 0.44 -0.51 4.44 4.45 3hx5M1 PRO 158 HB2 0.00 0.04 -0.02 -0.04 2.28 2.26 3hx5M1 PRO 158 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 3hx5M1 PRO 158 HG2 0.00 -0.08 0.14 -0.04 2.03 2.05 3hx5M1 PRO 158 HG3 0.00 0.05 0.10 -0.04 2.03 2.15 3hx5M1 PRO 158 HD2 -0.01 0.08 0.26 -0.04 3.68 3.98 3hx5M1 PRO 158 HD3 -0.00 0.14 0.20 -0.04 3.65 3.95 3hx5M1 GLU 159 H -0.00 0.10 -0.11 -0.55 8.60 8.04 3hx5M1 GLU 159 HA -0.00 0.13 0.43 -0.75 4.29 4.09 3hx5M1 GLU 159 HB2 0.01 0.05 0.09 -0.04 2.09 2.19 3hx5M1 GLU 159 HB3 0.01 0.02 0.04 -0.04 1.99 2.01 3hx5M1 GLU 159 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 3hx5M1 GLU 159 HG3 0.01 -0.06 -0.07 -0.04 2.34 2.18