============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 10 1.000 5.452 2.994 67.992 -99.200 -91.000 TYR 28 0.840 11.770 6.292 51.404 -99.200 -91.000 PHE 39 1.000 2.011 2.576 57.624 -99.200 -91.000 HIS 58 0.900 -4.868 3.995 66.863 -99.200 -91.000 TYR 59 0.840 -2.350 0.971 59.687 -99.200 -91.000 PHE 64 1.000 1.603 -7.203 60.062 -99.200 -91.000 HIS 65 0.900 -5.558 -9.574 56.289 -99.200 -91.000 PHE 71 1.000 4.153 -11.871 47.829 -99.200 -91.000 PHE 78 1.000 -8.852 0.945 59.979 -99.200 -91.000 TYR 90 0.840 -5.836 11.377 52.266 -99.200 -91.000 PHE 94 1.000 -4.728 6.742 49.733 -99.200 -91.000 PHE 99 1.000 1.319 2.873 40.584 -99.200 -91.000 HIS 103 0.900 6.272 -3.324 45.048 -99.200 -91.000 PHE 107 1.000 13.059 -7.612 55.562 -99.200 -91.000 PHE 123 1.000 0.565 -2.266 57.065 -99.200 -91.000 PHE 124 1.000 2.507 -5.260 49.356 -99.200 -91.000 HIS 132 0.900 5.052 -10.460 41.869 -99.200 -91.000 HIS 137 0.900 -0.463 -4.059 44.798 -99.200 -91.000 PHE 140 1.000 2.994 2.942 52.602 -99.200 -91.000 TYR 155 0.840 10.036 -17.585 56.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c5fA1 MET 1 HA 0.01 -0.04 0.24 -0.75 4.52 3.97 1c5fA1 MET 1 HB2 0.01 -0.10 -0.09 -0.04 2.15 1.93 1c5fA1 MET 1 HB3 0.02 0.09 0.05 -0.04 2.03 2.15 1c5fA1 MET 1 HG2 0.01 0.02 0.05 -0.04 2.63 2.67 1c5fA1 MET 1 HG3 0.01 -0.05 -0.07 -0.04 2.56 2.40 1c5fA1 MET 1 HE3 0.01 -0.01 -0.08 -0.04 2.10 1.98 1c5fA1 SER 2 H -0.00 0.14 0.07 -0.55 8.46 8.11 1c5fA1 SER 2 HA -0.01 0.24 0.98 -0.75 4.49 4.94 1c5fA1 SER 2 HB2 -0.01 -0.02 0.14 -0.04 3.95 4.02 1c5fA1 SER 2 HB3 -0.01 -0.10 0.07 -0.04 3.93 3.85 1c5fA1 LYS 3 H -0.03 0.29 0.11 -0.55 8.42 8.24 1c5fA1 LYS 3 HA -0.09 0.06 0.42 -0.75 4.32 3.96 1c5fA1 LYS 3 HB2 -0.04 0.01 0.08 -0.04 1.87 1.88 1c5fA1 LYS 3 HB3 -0.07 0.06 0.08 -0.04 1.79 1.82 1c5fA1 LYS 3 HG2 -0.10 0.00 0.02 -0.04 1.46 1.34 1c5fA1 LYS 3 HG3 -0.04 0.01 0.03 -0.04 1.46 1.42 1c5fA1 LYS 3 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 1c5fA1 LYS 3 HD3 -0.06 0.02 0.01 -0.04 1.68 1.61 1c5fA1 LYS 3 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1c5fA1 LYS 3 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1c5fA1 LYS 4 H -0.02 0.00 -0.41 -0.55 8.42 7.43 1c5fA1 LYS 4 HA -0.02 0.14 0.43 -0.75 4.32 4.12 1c5fA1 LYS 4 HB2 -0.01 0.01 0.06 -0.04 1.87 1.89 1c5fA1 LYS 4 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 1c5fA1 LYS 4 HG2 -0.01 0.04 -0.23 -0.04 1.46 1.22 1c5fA1 LYS 4 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 1c5fA1 LYS 4 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1c5fA1 LYS 4 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.57 1c5fA1 LYS 4 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 1c5fA1 LYS 4 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.90 1c5fA1 ASP 5 H -0.02 0.30 -0.30 -0.55 8.40 7.83 1c5fA1 ASP 5 HA -0.00 0.12 0.45 -0.75 4.63 4.44 1c5fA1 ASP 5 HB2 -0.01 0.06 0.03 -0.04 2.71 2.75 1c5fA1 ASP 5 HB3 0.00 -0.04 0.06 -0.04 2.70 2.69 1c5fA1 ARG 6 H -0.04 0.31 -0.54 -0.55 8.46 7.64 1c5fA1 ARG 6 HA -0.01 -0.18 0.71 -0.75 4.34 4.11 1c5fA1 ARG 6 HB2 -0.10 0.19 0.21 -0.04 1.90 2.16 1c5fA1 ARG 6 HB3 -0.11 0.16 0.11 -0.04 1.80 1.92 1c5fA1 ARG 6 HG2 -0.15 -0.23 0.22 -0.04 1.67 1.48 1c5fA1 ARG 6 HG3 -0.12 -0.05 0.05 -0.04 1.67 1.52 1c5fA1 ARG 6 HD2 -0.30 0.05 0.08 -0.04 3.22 3.01 1c5fA1 ARG 6 HD3 -0.77 0.07 -0.03 -0.04 3.22 2.45 1c5fA1 ARG 7 H 0.04 -0.00 0.24 -0.55 8.46 8.18 1c5fA1 ARG 7 HA 0.03 0.23 0.75 -0.75 4.34 4.59 1c5fA1 ARG 7 HB2 0.07 -0.09 0.02 -0.04 1.90 1.85 1c5fA1 ARG 7 HB3 0.05 -0.01 0.11 -0.04 1.80 1.91 1c5fA1 ARG 7 HG2 0.03 0.12 -0.04 -0.04 1.67 1.73 1c5fA1 ARG 7 HG3 0.03 -0.05 0.01 -0.04 1.67 1.62 1c5fA1 ARG 7 HD2 0.02 0.04 -0.05 -0.04 3.22 3.19 1c5fA1 ARG 7 HD3 0.01 0.05 -0.07 -0.04 3.22 3.17 1c5fA1 ARG 8 H 0.06 0.22 0.24 -0.55 8.46 8.42 1c5fA1 ARG 8 HA 0.09 0.28 1.25 -0.75 4.34 5.21 1c5fA1 ARG 8 HB2 0.07 0.13 0.20 -0.04 1.90 2.26 1c5fA1 ARG 8 HB3 0.09 -0.00 0.07 -0.04 1.80 1.92 1c5fA1 ARG 8 HG2 0.05 0.05 0.00 -0.04 1.67 1.73 1c5fA1 ARG 8 HG3 0.03 0.02 -0.21 -0.04 1.67 1.47 1c5fA1 ARG 8 HD2 0.03 0.03 -0.02 -0.04 3.22 3.22 1c5fA1 ARG 8 HD3 0.04 -0.04 -0.06 -0.04 3.22 3.12 1c5fA1 VAL 9 H 0.14 0.55 0.41 -0.55 8.24 8.78 1c5fA1 VAL 9 HA 0.14 0.18 1.12 -0.75 4.13 4.81 1c5fA1 VAL 9 HB 0.05 0.08 0.16 -0.04 2.12 2.37 1c5fA1 VAL 9 HG13 0.11 -0.03 -0.22 -0.04 0.97 0.78 1c5fA1 VAL 9 HG23 0.35 -0.02 -0.11 -0.04 0.95 1.13 1c5fA1 PHE 10 H -0.20 0.55 0.39 -0.55 8.34 8.52 1c5fA1 PHE 10 HA 0.08 0.35 1.10 -0.75 4.62 5.40 1c5fA1 PHE 10 HB2 0.05 -0.02 -0.05 -0.04 3.15 3.09 1c5fA1 PHE 10 HB3 0.05 -0.01 -0.25 -0.04 3.06 2.81 1c5fA1 PHE 10 HD2 0.04 -0.02 -0.44 -0.04 7.28 6.82 1c5fA1 PHE 10 HE2 0.03 0.06 -0.34 -0.04 7.38 7.08 1c5fA1 PHE 10 HZ 0.03 0.08 -0.27 -0.04 7.32 7.12 1c5fA1 LEU 11 H 0.26 0.49 0.29 -0.55 8.37 8.86 1c5fA1 LEU 11 HA 0.06 0.26 0.99 -0.75 4.35 4.91 1c5fA1 LEU 11 HB2 0.22 -0.07 0.15 -0.04 1.64 1.89 1c5fA1 LEU 11 HB3 0.19 0.04 -0.03 -0.04 1.64 1.80 1c5fA1 LEU 11 HG 0.12 -0.06 -0.33 -0.04 1.64 1.33 1c5fA1 LEU 11 HD13 0.28 -0.01 -0.14 -0.04 0.93 1.02 1c5fA1 LEU 11 HD23 -0.10 0.06 -0.04 -0.04 0.89 0.77 1c5fA1 ASP 12 H 0.22 0.75 0.21 -0.55 8.40 9.03 1c5fA1 ASP 12 HA 0.15 0.11 0.81 -0.75 4.63 4.96 1c5fA1 ASP 12 HB2 0.17 -0.04 0.12 -0.04 2.71 2.92 1c5fA1 ASP 12 HB3 0.11 0.03 -0.03 -0.04 2.70 2.77 1c5fA1 VAL 13 H 0.11 0.48 0.31 -0.55 8.24 8.59 1c5fA1 VAL 13 HA 0.13 0.32 1.02 -0.75 4.13 4.84 1c5fA1 VAL 13 HB 0.09 -0.03 -0.03 -0.04 2.12 2.11 1c5fA1 VAL 13 HG13 0.12 0.00 -0.19 -0.04 0.97 0.86 1c5fA1 VAL 13 HG23 0.20 0.03 -0.20 -0.04 0.95 0.94 1c5fA1 THR 14 H 0.09 0.56 0.40 -0.55 8.28 8.78 1c5fA1 THR 14 HA 0.05 0.28 0.81 -0.75 4.39 4.77 1c5fA1 THR 14 HB 0.04 -0.08 -0.29 -0.04 4.32 3.94 1c5fA1 THR 14 HG23 0.05 -0.01 -0.29 -0.04 1.22 0.92 1c5fA1 ILE 15 H 0.04 0.72 0.11 -0.55 8.25 8.57 1c5fA1 ILE 15 HA 0.05 0.27 0.92 -0.75 4.18 4.66 1c5fA1 ILE 15 HB 0.03 0.02 0.11 -0.04 1.89 2.01 1c5fA1 ILE 15 HG12 0.04 0.03 -0.16 -0.04 1.49 1.36 1c5fA1 ILE 15 HG13 0.04 -0.09 -0.31 -0.04 1.21 0.81 1c5fA1 ILE 15 HG23 0.03 0.00 -0.15 -0.04 0.93 0.77 1c5fA1 ILE 15 HD13 0.02 0.02 -0.12 -0.04 0.88 0.76 1c5fA1 ASP 16 H 0.04 0.75 0.23 -0.55 8.40 8.88 1c5fA1 ASP 16 HA 0.03 0.02 0.40 -0.75 4.63 4.32 1c5fA1 ASP 16 HB2 0.02 0.16 -0.18 -0.04 2.71 2.67 1c5fA1 ASP 16 HB3 0.02 0.03 0.30 -0.04 2.70 3.01 1c5fA1 GLY 17 H 0.03 0.09 -0.35 -0.55 8.43 7.66 1c5fA1 GLY 17 HA2 0.03 -0.00 0.24 -0.51 4.01 3.77 1c5fA1 GLY 17 HA3 0.02 0.16 0.48 -0.51 4.01 4.16 1c5fA1 ASN 18 H 0.03 0.46 -0.60 -0.55 8.53 7.87 1c5fA1 ASN 18 HA 0.02 0.06 0.60 -0.75 4.76 4.69 1c5fA1 ASN 18 HB2 0.02 0.08 0.09 -0.04 2.88 3.03 1c5fA1 ASN 18 HB3 0.02 0.03 0.01 -0.04 2.79 2.81 1c5fA1 ASN 18 HD21 0.02 -0.03 0.04 -0.04 7.03 7.01 1c5fA1 ASN 18 HD22 0.02 0.07 0.06 -0.04 7.74 7.86 1c5fA1 LEU 19 H 0.02 0.12 0.19 -0.55 8.37 8.16 1c5fA1 LEU 19 HA 0.03 0.13 0.54 -0.75 4.35 4.30 1c5fA1 LEU 19 HB2 0.02 -0.00 0.13 -0.04 1.64 1.74 1c5fA1 LEU 19 HB3 0.02 -0.05 0.08 -0.04 1.64 1.65 1c5fA1 LEU 19 HG 0.02 0.00 0.16 -0.04 1.64 1.77 1c5fA1 LEU 19 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 1c5fA1 LEU 19 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 1c5fA1 ALA 20 H 0.04 0.52 0.34 -0.55 8.40 8.75 1c5fA1 ALA 20 HA 0.02 0.20 0.88 -0.75 4.34 4.68 1c5fA1 ALA 20 HB3 0.03 -0.00 -0.07 -0.04 1.41 1.33 1c5fA1 GLY 21 H 0.04 0.08 0.13 -0.55 8.43 8.13 1c5fA1 GLY 21 HA2 0.02 0.01 0.30 -0.51 4.01 3.84 1c5fA1 GLY 21 HA3 0.02 0.22 0.94 -0.51 4.01 4.68 1c5fA1 ARG 22 H 0.02 0.15 0.18 -0.55 8.46 8.26 1c5fA1 ARG 22 HA 0.10 0.32 1.08 -0.75 4.34 5.09 1c5fA1 ARG 22 HB2 0.03 0.01 -0.08 -0.04 1.90 1.82 1c5fA1 ARG 22 HB3 0.01 -0.03 0.04 -0.04 1.80 1.78 1c5fA1 ARG 22 HG2 0.06 -0.04 -0.56 -0.04 1.67 1.10 1c5fA1 ARG 22 HG3 0.17 -0.02 -0.21 -0.04 1.67 1.58 1c5fA1 ARG 22 HD2 -0.09 -0.01 -0.14 -0.04 3.22 2.94 1c5fA1 ARG 22 HD3 -0.10 0.01 -0.20 -0.04 3.22 2.90 1c5fA1 ILE 23 H 0.15 0.51 0.28 -0.55 8.25 8.64 1c5fA1 ILE 23 HA 0.06 0.25 0.98 -0.75 4.18 4.71 1c5fA1 ILE 23 HB 0.17 -0.07 0.15 -0.04 1.89 2.10 1c5fA1 ILE 23 HG12 0.06 0.04 -0.11 -0.04 1.49 1.44 1c5fA1 ILE 23 HG13 0.11 0.04 -0.10 -0.04 1.21 1.22 1c5fA1 ILE 23 HG23 0.10 -0.00 -0.17 -0.04 0.93 0.81 1c5fA1 ILE 23 HD13 0.14 -0.00 -0.14 -0.04 0.88 0.84 1c5fA1 VAL 24 H 0.05 0.72 0.32 -0.55 8.24 8.77 1c5fA1 VAL 24 HA 0.15 0.32 1.14 -0.75 4.13 4.98 1c5fA1 VAL 24 HB 0.04 -0.12 0.14 -0.04 2.12 2.14 1c5fA1 VAL 24 HG13 0.07 0.02 -0.13 -0.04 0.97 0.89 1c5fA1 VAL 24 HG23 0.06 0.01 -0.19 -0.04 0.95 0.78 1c5fA1 MET 25 H 0.12 0.66 0.33 -0.55 8.47 9.03 1c5fA1 MET 25 HA 0.04 0.20 1.18 -0.75 4.52 5.18 1c5fA1 MET 25 HB2 0.07 -0.03 -0.05 -0.04 2.15 2.09 1c5fA1 MET 25 HB3 -0.05 -0.03 -0.18 -0.04 2.03 1.74 1c5fA1 MET 25 HG2 -0.01 0.00 -0.34 -0.04 2.63 2.24 1c5fA1 MET 25 HG3 0.07 -0.05 -0.48 -0.04 2.56 2.06 1c5fA1 MET 25 HE3 0.21 0.01 -0.23 -0.04 2.10 2.05 1c5fA1 GLU 26 H 0.06 0.83 0.39 -0.55 8.60 9.33 1c5fA1 GLU 26 HA 0.07 0.26 1.07 -0.75 4.29 4.93 1c5fA1 GLU 26 HB2 0.04 -0.00 0.04 -0.04 2.09 2.13 1c5fA1 GLU 26 HB3 0.12 -0.01 0.19 -0.04 1.99 2.26 1c5fA1 GLU 26 HG2 -0.08 -0.08 -0.25 -0.04 2.34 1.89 1c5fA1 GLU 26 HG3 -0.03 0.16 -0.05 -0.04 2.34 2.38 1c5fA1 LEU 27 H 0.11 0.58 0.27 -0.55 8.37 8.78 1c5fA1 LEU 27 HA 0.20 0.07 0.67 -0.75 4.35 4.53 1c5fA1 LEU 27 HB2 0.14 -0.04 0.08 -0.04 1.64 1.77 1c5fA1 LEU 27 HB3 0.20 -0.05 -0.01 -0.04 1.64 1.74 1c5fA1 LEU 27 HG 0.15 0.07 -0.12 -0.04 1.64 1.70 1c5fA1 LEU 27 HD13 0.28 0.01 -0.09 -0.04 0.93 1.08 1c5fA1 LEU 27 HD23 0.09 -0.01 -0.21 -0.04 0.89 0.72 1c5fA1 TYR 28 H 0.35 0.63 0.25 -0.55 8.29 8.97 1c5fA1 TYR 28 HA 0.03 0.18 0.92 -0.75 4.56 4.93 1c5fA1 TYR 28 HB2 0.03 0.20 0.28 -0.04 3.06 3.53 1c5fA1 TYR 28 HB3 0.02 -0.13 0.12 -0.04 2.98 2.95 1c5fA1 TYR 28 HD2 -0.00 -0.11 -0.20 -0.04 7.15 6.79 1c5fA1 TYR 28 HE2 -0.02 0.04 -0.06 -0.04 6.85 6.77 1c5fA1 ASN 29 H 0.07 0.35 -0.10 -0.55 8.53 8.31 1c5fA1 ASN 29 HA 0.08 0.01 0.17 -0.75 4.76 4.27 1c5fA1 ASN 29 HB2 0.03 0.18 -0.07 -0.04 2.88 2.98 1c5fA1 ASN 29 HB3 0.04 0.01 0.10 -0.04 2.79 2.89 1c5fA1 ASN 29 HD21 0.06 -0.03 -0.05 -0.04 7.03 6.97 1c5fA1 ASN 29 HD22 0.04 0.04 -0.01 -0.04 7.74 7.76 1c5fA1 ASP 30 H 0.04 0.09 -0.42 -0.55 8.40 7.56 1c5fA1 ASP 30 HA 0.03 0.16 0.55 -0.75 4.63 4.62 1c5fA1 ASP 30 HB2 0.02 0.00 0.09 -0.04 2.71 2.78 1c5fA1 ASP 30 HB3 -0.00 0.06 0.04 -0.04 2.70 2.76 1c5fA1 ILE 31 H 0.11 0.23 -0.35 -0.55 8.25 7.70 1c5fA1 ILE 31 HA 0.06 0.24 0.95 -0.75 4.18 4.67 1c5fA1 ILE 31 HB 0.16 0.07 0.05 -0.04 1.89 2.13 1c5fA1 ILE 31 HG12 0.09 0.10 -0.12 -0.04 1.49 1.51 1c5fA1 ILE 31 HG13 0.12 -0.20 -0.47 -0.04 1.21 0.61 1c5fA1 ILE 31 HG23 0.06 0.00 0.06 -0.04 0.93 1.00 1c5fA1 ILE 31 HD13 0.27 0.01 -0.07 -0.04 0.88 1.04 1c5fA1 ALA 32 H 0.10 0.21 0.04 -0.55 8.40 8.21 1c5fA1 ALA 32 HA 0.05 0.11 0.65 -0.75 4.34 4.40 1c5fA1 ALA 32 HB3 0.11 0.03 0.09 -0.04 1.41 1.59 1c5fA1 PRO 33 HA 0.05 -0.01 0.52 -0.51 4.44 4.49 1c5fA1 PRO 33 HB2 0.02 0.02 0.02 -0.04 2.28 2.30 1c5fA1 PRO 33 HB3 0.03 0.30 0.21 -0.04 2.02 2.52 1c5fA1 PRO 33 HG2 0.01 -0.13 0.09 -0.04 2.03 1.96 1c5fA1 PRO 33 HG3 0.01 0.12 0.04 -0.04 2.03 2.16 1c5fA1 PRO 33 HD2 0.03 0.14 -0.07 -0.04 3.68 3.73 1c5fA1 PRO 33 HD3 0.04 0.23 -0.16 -0.04 3.65 3.72 1c5fA1 ARG 34 H 0.02 0.15 -0.13 -0.55 8.46 7.95 1c5fA1 ARG 34 HA 0.03 0.14 0.47 -0.75 4.34 4.23 1c5fA1 ARG 34 HB2 0.02 -0.04 0.07 -0.04 1.90 1.90 1c5fA1 ARG 34 HB3 -0.14 0.06 -0.02 -0.04 1.80 1.66 1c5fA1 ARG 34 HG2 -0.05 -0.03 -0.00 -0.04 1.67 1.55 1c5fA1 ARG 34 HG3 -0.05 0.03 0.02 -0.04 1.67 1.62 1c5fA1 ARG 34 HD2 -0.30 0.00 0.01 -0.04 3.22 2.90 1c5fA1 ARG 34 HD3 -0.17 0.04 -0.01 -0.04 3.22 3.05 1c5fA1 THR 35 H 0.07 0.08 -0.20 -0.55 8.28 7.69 1c5fA1 THR 35 HA 0.11 0.12 0.43 -0.75 4.39 4.30 1c5fA1 THR 35 HB 0.06 0.07 0.10 -0.04 4.32 4.51 1c5fA1 THR 35 HG23 -0.25 0.01 -0.13 -0.04 1.22 0.81 1c5fA1 CYS 36 H 0.04 0.71 0.00 -0.55 8.50 8.71 1c5fA1 CYS 36 HA 0.02 0.00 0.35 -0.75 4.58 4.20 1c5fA1 CYS 36 HB2 0.08 0.10 -0.02 -0.04 2.97 3.08 1c5fA1 CYS 36 HB3 0.12 -0.05 -0.09 -0.04 2.97 2.91 1c5fA1 ASN 37 H 0.01 0.43 -0.37 -0.55 8.53 8.06 1c5fA1 ASN 37 HA -0.00 -0.00 0.38 -0.75 4.76 4.37 1c5fA1 ASN 37 HB2 0.02 0.22 0.18 -0.04 2.88 3.26 1c5fA1 ASN 37 HB3 0.02 0.09 0.08 -0.04 2.79 2.93 1c5fA1 ASN 37 HD21 -0.05 0.01 -0.04 -0.04 7.03 6.92 1c5fA1 ASN 37 HD22 -0.03 0.02 -0.08 -0.04 7.74 7.60 1c5fA1 ASN 38 H -0.10 0.35 -0.38 -0.55 8.53 7.85 1c5fA1 ASN 38 HA -0.33 -0.02 0.40 -0.75 4.76 4.06 1c5fA1 ASN 38 HB2 -0.41 0.05 0.16 -0.04 2.88 2.64 1c5fA1 ASN 38 HB3 -0.09 0.19 0.18 -0.04 2.79 3.03 1c5fA1 ASN 38 HD21 0.17 0.14 0.02 -0.04 7.03 7.32 1c5fA1 ASN 38 HD22 0.18 0.01 -0.07 -0.04 7.74 7.81 1c5fA1 PHE 39 H 0.03 0.42 -0.10 -0.55 8.34 8.14 1c5fA1 PHE 39 HA 0.04 0.06 0.32 -0.75 4.62 4.29 1c5fA1 PHE 39 HB2 -0.30 0.05 0.05 -0.04 3.15 2.91 1c5fA1 PHE 39 HB3 0.01 0.03 0.06 -0.04 3.06 3.12 1c5fA1 PHE 39 HD2 0.07 0.03 -0.16 -0.04 7.28 7.18 1c5fA1 PHE 39 HE2 -0.87 0.01 -0.14 -0.04 7.38 6.34 1c5fA1 PHE 39 HZ -0.77 0.01 -0.16 -0.04 7.32 6.35 1c5fA1 LEU 40 H 0.11 0.62 -0.10 -0.55 8.37 8.45 1c5fA1 LEU 40 HA -0.00 0.00 0.39 -0.75 4.35 3.98 1c5fA1 LEU 40 HB2 0.09 -0.00 0.05 -0.04 1.64 1.74 1c5fA1 LEU 40 HB3 0.01 0.09 0.08 -0.04 1.64 1.78 1c5fA1 LEU 40 HG 0.01 -0.05 -0.01 -0.04 1.64 1.55 1c5fA1 LEU 40 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.88 1c5fA1 LEU 40 HD23 -0.03 -0.00 -0.27 -0.04 0.89 0.55 1c5fA1 MET 41 H -0.11 0.65 -0.13 -0.55 8.47 8.34 1c5fA1 MET 41 HA -0.14 -0.04 0.42 -0.75 4.52 4.01 1c5fA1 MET 41 HB2 -0.21 0.15 0.15 -0.04 2.15 2.21 1c5fA1 MET 41 HB3 -0.20 -0.08 0.02 -0.04 2.03 1.73 1c5fA1 MET 41 HG2 -0.12 0.14 0.09 -0.04 2.63 2.70 1c5fA1 MET 41 HG3 -0.16 -0.02 -0.01 -0.04 2.56 2.33 1c5fA1 MET 41 HE3 -0.12 -0.01 -0.22 -0.04 2.10 1.71 1c5fA1 LEU 42 H -0.25 0.41 -0.48 -0.55 8.37 7.51 1c5fA1 LEU 42 HA -0.36 0.22 0.53 -0.75 4.35 3.99 1c5fA1 LEU 42 HB2 -0.61 0.15 0.14 -0.04 1.64 1.29 1c5fA1 LEU 42 HB3 -1.29 -0.15 -0.02 -0.04 1.64 0.15 1c5fA1 LEU 42 HG -0.26 0.18 0.00 -0.04 1.64 1.52 1c5fA1 LEU 42 HD13 -0.17 -0.02 -0.05 -0.04 0.93 0.64 1c5fA1 LEU 42 HD23 -0.26 0.01 -0.18 -0.04 0.89 0.42 1c5fA1 CYS 43 H -0.22 0.39 -0.07 -0.55 8.50 8.05 1c5fA1 CYS 43 HA -0.01 -0.01 0.53 -0.75 4.58 4.34 1c5fA1 CYS 43 HB2 -0.14 0.06 0.16 -0.04 2.97 3.01 1c5fA1 CYS 43 HB3 -0.21 -0.08 0.05 -0.04 2.97 2.68 1c5fA1 THR 44 H -0.13 0.52 -0.01 -0.55 8.28 8.11 1c5fA1 THR 44 HA -0.07 0.17 0.61 -0.75 4.39 4.35 1c5fA1 THR 44 HB -0.09 0.02 0.17 -0.04 4.32 4.37 1c5fA1 THR 44 HG23 -0.05 -0.01 0.07 -0.04 1.22 1.19 1c5fA1 GLY 45 H -0.28 0.17 -0.42 -0.55 8.43 7.36 1c5fA1 GLY 45 HA2 -0.43 0.38 0.52 -0.51 4.01 3.97 1c5fA1 GLY 45 HA3 -1.10 0.02 0.37 -0.51 4.01 2.80 1c5fA1 MET 46 H -0.22 0.03 -0.42 -0.55 8.47 7.32 1c5fA1 MET 46 HA -0.16 0.14 0.51 -0.75 4.52 4.26 1c5fA1 MET 46 HB2 -0.12 -0.06 0.04 -0.04 2.15 1.98 1c5fA1 MET 46 HB3 -0.10 -0.01 0.16 -0.04 2.03 2.04 1c5fA1 MET 46 HG2 -0.13 0.10 -0.03 -0.04 2.63 2.52 1c5fA1 MET 46 HG3 -0.08 -0.06 0.04 -0.04 2.56 2.42 1c5fA1 MET 46 HE3 -0.16 0.02 -0.13 -0.04 2.10 1.79 1c5fA1 ALA 47 H -0.20 0.21 -0.56 -0.55 8.40 7.30 1c5fA1 ALA 47 HA -0.12 0.15 0.69 -0.75 4.34 4.31 1c5fA1 ALA 47 HB3 -0.18 -0.00 0.02 -0.04 1.41 1.21 1c5fA1 GLY 48 H -0.15 0.29 -0.24 -0.55 8.43 7.78 1c5fA1 GLY 48 HA2 -0.10 0.03 0.27 -0.51 4.01 3.71 1c5fA1 GLY 48 HA3 -0.08 0.09 0.60 -0.51 4.01 4.10 1c5fA1 THR 49 H -0.06 0.24 0.20 -0.55 8.28 8.11 1c5fA1 THR 49 HA -0.06 0.09 0.90 -0.75 4.39 4.57 1c5fA1 THR 49 HB -0.03 -0.04 -0.00 -0.04 4.32 4.21 1c5fA1 THR 49 HG23 -0.01 0.06 -0.27 -0.04 1.22 0.95 1c5fA1 GLY 50 H 0.00 0.56 -0.01 -0.55 8.43 8.43 1c5fA1 GLY 50 HA2 0.02 0.09 0.44 -0.51 4.01 4.06 1c5fA1 GLY 50 HA3 0.06 -0.10 0.32 -0.51 4.01 3.78 1c5fA1 LYS 51 H 0.01 0.17 0.24 -0.55 8.42 8.28 1c5fA1 LYS 51 HA 0.01 0.14 0.36 -0.75 4.32 4.08 1c5fA1 LYS 51 HB2 0.01 0.10 0.15 -0.04 1.87 2.09 1c5fA1 LYS 51 HB3 0.02 -0.16 0.12 -0.04 1.79 1.74 1c5fA1 LYS 51 HG2 0.02 0.01 -0.17 -0.04 1.46 1.27 1c5fA1 LYS 51 HG3 0.01 0.03 0.06 -0.04 1.46 1.51 1c5fA1 LYS 51 HD2 0.02 0.04 0.00 -0.04 1.69 1.71 1c5fA1 LYS 51 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 1c5fA1 LYS 51 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.91 1c5fA1 LYS 51 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1c5fA1 ILE 52 H 0.03 -0.16 -0.20 -0.55 8.25 7.37 1c5fA1 ILE 52 HA 0.02 0.26 0.78 -0.75 4.18 4.49 1c5fA1 ILE 52 HB 0.03 -0.15 0.09 -0.04 1.89 1.82 1c5fA1 ILE 52 HG12 0.02 0.11 -0.08 -0.04 1.49 1.50 1c5fA1 ILE 52 HG13 0.03 -0.11 -0.16 -0.04 1.21 0.93 1c5fA1 ILE 52 HG23 0.02 0.02 -0.15 -0.04 0.93 0.78 1c5fA1 ILE 52 HD13 0.03 -0.00 -0.03 -0.04 0.88 0.84 1c5fA1 SER 53 H 0.04 -0.12 -0.04 -0.55 8.46 7.79 1c5fA1 SER 53 HA 0.03 0.11 0.41 -0.75 4.49 4.28 1c5fA1 SER 53 HB2 0.10 0.00 0.12 -0.04 3.95 4.13 1c5fA1 SER 53 HB3 0.09 0.02 0.02 -0.04 3.93 4.02 1c5fA1 GLY 54 H 0.04 0.11 -0.06 -0.55 8.43 7.97 1c5fA1 GLY 54 HA2 0.01 0.12 0.25 -0.51 4.01 3.89 1c5fA1 GLY 54 HA3 0.02 0.18 0.67 -0.51 4.01 4.36 1c5fA1 LYS 55 H 0.06 -0.01 -0.58 -0.55 8.42 7.33 1c5fA1 LYS 55 HA 0.02 0.16 0.49 -0.75 4.32 4.24 1c5fA1 LYS 55 HB2 0.16 -0.12 -0.01 -0.04 1.87 1.86 1c5fA1 LYS 55 HB3 0.08 0.14 0.12 -0.04 1.79 2.08 1c5fA1 LYS 55 HG2 0.04 0.03 -0.01 -0.04 1.46 1.49 1c5fA1 LYS 55 HG3 0.05 0.02 -0.05 -0.04 1.46 1.44 1c5fA1 LYS 55 HD2 0.08 -0.15 0.13 -0.04 1.69 1.72 1c5fA1 LYS 55 HD3 0.07 0.07 0.08 -0.04 1.68 1.86 1c5fA1 LYS 55 HE2 0.03 -0.01 0.03 -0.04 2.99 2.99 1c5fA1 LYS 55 HE3 0.03 -0.00 0.06 -0.04 2.99 3.03 1c5fA1 PRO 56 HA -0.11 0.07 0.66 -0.51 4.44 4.56 1c5fA1 PRO 56 HB2 -0.11 0.05 -0.02 -0.04 2.28 2.16 1c5fA1 PRO 56 HB3 -0.07 0.05 0.13 -0.04 2.02 2.08 1c5fA1 PRO 56 HG2 -0.07 0.06 0.15 -0.04 2.03 2.13 1c5fA1 PRO 56 HG3 -0.03 0.04 0.10 -0.04 2.03 2.10 1c5fA1 PRO 56 HD2 -0.00 0.07 0.25 -0.04 3.68 3.95 1c5fA1 PRO 56 HD3 -0.02 0.15 0.19 -0.04 3.65 3.94 1c5fA1 LEU 57 H -0.19 0.38 0.11 -0.55 8.37 8.12 1c5fA1 LEU 57 HA -0.67 0.01 0.43 -0.75 4.35 3.36 1c5fA1 LEU 57 HB2 -0.21 0.03 -0.06 -0.04 1.64 1.36 1c5fA1 LEU 57 HB3 -0.21 -0.04 -0.05 -0.04 1.64 1.29 1c5fA1 LEU 57 HG -0.06 -0.08 -0.25 -0.04 1.64 1.20 1c5fA1 LEU 57 HD13 -0.09 -0.00 -0.41 -0.04 0.93 0.38 1c5fA1 LEU 57 HD23 0.09 -0.05 -0.25 -0.04 0.89 0.64 1c5fA1 HIS 58 H -1.13 0.48 0.13 -0.55 8.41 7.35 1c5fA1 HIS 58 HA -0.42 0.27 0.83 -0.75 4.63 4.55 1c5fA1 HIS 58 HB2 -0.28 -0.01 -0.39 -0.04 3.26 2.54 1c5fA1 HIS 58 HB3 -0.26 0.07 -0.01 -0.04 3.20 2.96 1c5fA1 HIS 58 HD2 -0.20 0.28 0.08 -0.04 6.97 7.08 1c5fA1 HIS 58 HE1 -0.07 -0.03 0.00 -0.04 7.75 7.61 1c5fA1 TYR 59 H -0.13 0.60 0.19 -0.55 8.29 8.40 1c5fA1 TYR 59 HA 0.06 -0.02 0.39 -0.75 4.56 4.24 1c5fA1 TYR 59 HB2 -0.15 0.06 0.04 -0.04 3.06 2.97 1c5fA1 TYR 59 HB3 -0.03 -0.06 -0.04 -0.04 2.98 2.81 1c5fA1 TYR 59 HD2 -0.08 -0.04 -0.10 -0.04 7.15 6.89 1c5fA1 TYR 59 HE2 -0.54 0.04 -0.01 -0.04 6.85 6.30 1c5fA1 LYS 60 H -0.52 0.11 -0.21 -0.55 8.42 7.25 1c5fA1 LYS 60 HA -0.18 0.09 0.32 -0.75 4.32 3.81 1c5fA1 LYS 60 HB2 -0.88 0.02 0.10 -0.04 1.87 1.07 1c5fA1 LYS 60 HB3 -1.09 0.01 0.06 -0.04 1.79 0.72 1c5fA1 LYS 60 HG2 -0.17 0.02 -0.22 -0.04 1.46 1.04 1c5fA1 LYS 60 HG3 -0.15 0.04 -0.07 -0.04 1.46 1.24 1c5fA1 LYS 60 HD2 -0.09 -0.01 0.08 -0.04 1.69 1.63 1c5fA1 LYS 60 HD3 -0.09 -0.00 0.01 -0.04 1.68 1.55 1c5fA1 LYS 60 HE2 -0.00 0.03 0.11 -0.04 2.99 3.09 1c5fA1 LYS 60 HE3 0.03 -0.04 0.05 -0.04 2.99 2.98 1c5fA1 GLY 61 H -0.05 0.46 0.22 -0.55 8.43 8.52 1c5fA1 GLY 61 HA2 -0.01 -0.06 0.32 -0.51 4.01 3.74 1c5fA1 GLY 61 HA3 -0.03 0.16 0.77 -0.51 4.01 4.40 1c5fA1 SER 62 H 0.03 0.77 -0.08 -0.55 8.46 8.64 1c5fA1 SER 62 HA 0.06 0.08 0.48 -0.75 4.49 4.37 1c5fA1 SER 62 HB2 0.12 -0.23 -0.06 -0.04 3.95 3.74 1c5fA1 SER 62 HB3 0.22 0.08 -0.01 -0.04 3.93 4.18 1c5fA1 THR 63 H 0.02 0.04 0.18 -0.55 8.28 7.98 1c5fA1 THR 63 HA 0.03 0.23 1.11 -0.75 4.39 5.01 1c5fA1 THR 63 HB 0.10 0.16 0.20 -0.04 4.32 4.73 1c5fA1 THR 63 HG23 0.05 -0.00 -0.16 -0.04 1.22 1.07 1c5fA1 PHE 64 H 0.20 0.51 0.16 -0.55 8.34 8.66 1c5fA1 PHE 64 HA -0.04 0.08 0.80 -0.75 4.62 4.72 1c5fA1 PHE 64 HB2 0.00 0.00 0.15 -0.04 3.15 3.27 1c5fA1 PHE 64 HB3 -0.05 0.06 0.06 -0.04 3.06 3.08 1c5fA1 PHE 64 HD2 -0.06 0.03 -0.35 -0.04 7.28 6.85 1c5fA1 PHE 64 HE2 -0.00 0.01 -0.23 -0.04 7.38 7.12 1c5fA1 PHE 64 HZ 0.24 -0.03 -0.18 -0.04 7.32 7.31 1c5fA1 HIS 65 H 0.26 0.07 0.09 -0.55 8.41 8.29 1c5fA1 HIS 65 HA 0.04 0.16 0.66 -0.75 4.63 4.74 1c5fA1 HIS 65 HB2 0.00 0.08 0.10 -0.04 3.26 3.40 1c5fA1 HIS 65 HB3 0.00 -0.04 0.02 -0.04 3.20 3.14 1c5fA1 HIS 65 HD2 -0.01 0.17 -0.36 -0.04 6.97 6.72 1c5fA1 HIS 65 HE1 -0.07 -0.05 -0.21 -0.04 7.75 7.39 1c5fA1 ARG 66 H -0.32 0.29 -0.03 -0.55 8.46 7.86 1c5fA1 ARG 66 HA -0.10 0.42 0.86 -0.75 4.34 4.77 1c5fA1 ARG 66 HB2 -0.26 0.05 -0.22 -0.04 1.90 1.43 1c5fA1 ARG 66 HB3 -0.43 -0.16 0.02 -0.04 1.80 1.20 1c5fA1 ARG 66 HG2 -0.12 -0.08 -0.27 -0.04 1.67 1.16 1c5fA1 ARG 66 HG3 -0.07 0.15 -0.00 -0.04 1.67 1.71 1c5fA1 ARG 66 HD2 -0.04 0.05 -0.06 -0.04 3.22 3.14 1c5fA1 ARG 66 HD3 -0.10 -0.10 -0.09 -0.04 3.22 2.88 1c5fA1 VAL 67 H -0.07 0.75 0.32 -0.55 8.24 8.70 1c5fA1 VAL 67 HA -0.12 0.12 1.07 -0.75 4.13 4.44 1c5fA1 VAL 67 HB -0.12 0.03 0.05 -0.04 2.12 2.04 1c5fA1 VAL 67 HG13 -0.09 -0.04 -0.24 -0.04 0.97 0.56 1c5fA1 VAL 67 HG23 -0.06 0.03 -0.05 -0.04 0.95 0.83 1c5fA1 ILE 68 H -0.11 0.53 0.31 -0.55 8.25 8.43 1c5fA1 ILE 68 HA -0.05 0.19 1.00 -0.75 4.18 4.57 1c5fA1 ILE 68 HB 0.24 -0.15 0.12 -0.04 1.89 2.06 1c5fA1 ILE 68 HG12 0.02 -0.06 -0.40 -0.04 1.49 1.01 1c5fA1 ILE 68 HG13 0.17 -0.03 -0.10 -0.04 1.21 1.22 1c5fA1 ILE 68 HG23 0.08 0.04 -0.14 -0.04 0.93 0.86 1c5fA1 ILE 68 HD13 0.00 0.06 -0.01 -0.04 0.88 0.89 1c5fA1 LYS 69 H -0.13 0.18 0.11 -0.55 8.42 8.03 1c5fA1 LYS 69 HA -0.59 0.03 0.36 -0.75 4.32 3.36 1c5fA1 LYS 69 HB2 -0.10 -0.02 0.09 -0.04 1.87 1.81 1c5fA1 LYS 69 HB3 -0.20 -0.02 -0.01 -0.04 1.79 1.52 1c5fA1 LYS 69 HG2 -0.44 0.10 0.01 -0.04 1.46 1.08 1c5fA1 LYS 69 HG3 -0.15 0.03 0.08 -0.04 1.46 1.38 1c5fA1 LYS 69 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 1c5fA1 LYS 69 HD3 0.09 -0.04 0.00 -0.04 1.68 1.69 1c5fA1 LYS 69 HE2 0.07 -0.06 -0.01 -0.04 2.99 2.95 1c5fA1 LYS 69 HE3 0.07 0.08 -0.01 -0.04 2.99 3.09 1c5fA1 ASN 70 H -0.25 0.12 0.13 -0.55 8.53 7.98 1c5fA1 ASN 70 HA 0.09 0.01 0.29 -0.75 4.76 4.40 1c5fA1 ASN 70 HB2 0.02 0.21 0.17 -0.04 2.88 3.24 1c5fA1 ASN 70 HB3 0.05 -0.03 0.17 -0.04 2.79 2.95 1c5fA1 ASN 70 HD21 0.07 -0.03 -0.08 -0.04 7.03 6.95 1c5fA1 ASN 70 HD22 0.03 0.03 -0.06 -0.04 7.74 7.69 1c5fA1 PHE 71 H 0.01 0.27 -0.28 -0.55 8.34 7.79 1c5fA1 PHE 71 HA -0.04 0.17 0.87 -0.75 4.62 4.87 1c5fA1 PHE 71 HB2 -0.06 0.08 -0.28 -0.04 3.15 2.85 1c5fA1 PHE 71 HB3 -0.09 0.03 0.00 -0.04 3.06 2.97 1c5fA1 PHE 71 HD2 -0.04 0.01 -0.06 -0.04 7.28 7.16 1c5fA1 PHE 71 HE2 -0.08 -0.02 -0.11 -0.04 7.38 7.13 1c5fA1 PHE 71 HZ -0.20 -0.01 -0.12 -0.04 7.32 6.94 1c5fA1 MET 72 H -0.23 0.39 0.27 -0.55 8.47 8.36 1c5fA1 MET 72 HA -0.22 0.08 0.61 -0.75 4.52 4.23 1c5fA1 MET 72 HB2 -0.15 0.02 -0.10 -0.04 2.15 1.88 1c5fA1 MET 72 HB3 -0.60 0.07 -0.24 -0.04 2.03 1.21 1c5fA1 MET 72 HG2 -1.38 -0.00 -0.23 -0.04 2.63 0.98 1c5fA1 MET 72 HG3 -1.85 -0.06 -0.17 -0.04 2.56 0.44 1c5fA1 MET 72 HE3 -0.22 0.01 -0.22 -0.04 2.10 1.63 1c5fA1 ILE 73 H -0.09 0.52 0.37 -0.55 8.25 8.49 1c5fA1 ILE 73 HA -0.13 0.28 1.11 -0.75 4.18 4.68 1c5fA1 ILE 73 HB -0.29 0.05 0.04 -0.04 1.89 1.65 1c5fA1 ILE 73 HG12 -0.11 0.07 0.14 -0.04 1.49 1.55 1c5fA1 ILE 73 HG13 -0.02 -0.09 -0.01 -0.04 1.21 1.05 1c5fA1 ILE 73 HG23 -0.19 0.00 -0.14 -0.04 0.93 0.57 1c5fA1 ILE 73 HD13 -0.83 -0.00 -0.06 -0.04 0.88 -0.05 1c5fA1 GLN 74 H -0.06 0.77 0.36 -0.55 8.47 9.00 1c5fA1 GLN 74 HA -0.05 0.26 1.20 -0.75 4.36 5.03 1c5fA1 GLN 74 HB2 -0.12 -0.02 -0.13 -0.04 2.15 1.83 1c5fA1 GLN 74 HB3 -0.23 0.09 0.07 -0.04 2.02 1.92 1c5fA1 GLN 74 HG2 -0.28 -0.12 -0.27 -0.04 2.40 1.70 1c5fA1 GLN 74 HG3 -0.04 0.05 -0.04 -0.04 2.39 2.32 1c5fA1 GLN 74 HE21 0.02 0.06 -0.08 -0.04 6.97 6.93 1c5fA1 GLN 74 HE22 0.07 -0.06 -0.12 -0.04 7.69 7.54 1c5fA1 GLY 75 H -0.49 0.72 0.43 -0.55 8.43 8.53 1c5fA1 GLY 75 HA2 0.06 -0.06 0.65 -0.51 4.01 4.15 1c5fA1 GLY 75 HA3 -0.61 0.17 0.57 -0.51 4.01 3.63 1c5fA1 GLY 76 H -0.14 0.40 0.21 -0.55 8.43 8.36 1c5fA1 GLY 76 HA2 0.37 0.10 0.28 -0.51 4.01 4.24 1c5fA1 GLY 76 HA3 0.28 0.25 0.74 -0.51 4.01 4.77 1c5fA1 ASP 77 H -0.02 0.16 -0.11 -0.55 8.40 7.87 1c5fA1 ASP 77 HA -0.21 0.11 0.51 -0.75 4.63 4.30 1c5fA1 ASP 77 HB2 -0.21 0.21 -0.02 -0.04 2.71 2.64 1c5fA1 ASP 77 HB3 -0.29 0.10 0.18 -0.04 2.70 2.65 1c5fA1 PHE 78 H -0.61 0.34 0.11 -0.55 8.34 7.63 1c5fA1 PHE 78 HA 0.00 0.21 0.72 -0.75 4.62 4.80 1c5fA1 PHE 78 HB2 0.01 0.19 0.17 -0.04 3.15 3.47 1c5fA1 PHE 78 HB3 0.05 0.01 -0.03 -0.04 3.06 3.05 1c5fA1 PHE 78 HD2 0.02 0.01 -0.21 -0.04 7.28 7.06 1c5fA1 PHE 78 HE2 -0.12 -0.00 -0.11 -0.04 7.38 7.11 1c5fA1 PHE 78 HZ -0.08 0.27 0.04 -0.04 7.32 7.51 1c5fA1 THR 79 H -0.15 -0.29 -0.26 -0.55 8.28 7.03 1c5fA1 THR 79 HA 0.09 0.39 0.96 -0.75 4.39 5.07 1c5fA1 THR 79 HB 0.00 0.16 0.08 -0.04 4.32 4.52 1c5fA1 THR 79 HG23 -0.04 0.02 -0.17 -0.04 1.22 0.99 1c5fA1 LYS 80 H -0.08 -0.34 0.05 -0.55 8.42 7.49 1c5fA1 LYS 80 HA -0.03 0.39 0.90 -0.75 4.32 4.83 1c5fA1 LYS 80 HB2 -0.10 -0.37 0.06 -0.04 1.87 1.43 1c5fA1 LYS 80 HB3 -0.06 0.11 -0.00 -0.04 1.79 1.80 1c5fA1 LYS 80 HG2 -0.05 -0.16 -0.39 -0.04 1.46 0.82 1c5fA1 LYS 80 HG3 -0.05 0.10 -0.37 -0.04 1.46 1.09 1c5fA1 LYS 80 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.60 1c5fA1 LYS 80 HD3 -0.02 0.22 0.03 -0.04 1.68 1.87 1c5fA1 LYS 80 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.84 1c5fA1 LYS 80 HE3 -0.02 0.04 -0.09 -0.04 2.99 2.88 1c5fA1 GLY 81 H -0.11 -0.14 0.13 -0.55 8.43 7.77 1c5fA1 GLY 81 HA2 -0.11 0.10 0.43 -0.51 4.01 3.93 1c5fA1 GLY 81 HA3 -0.04 0.22 0.44 -0.51 4.01 4.11 1c5fA1 ASP 82 H -0.17 -0.24 -0.31 -0.55 8.40 7.14 1c5fA1 ASP 82 HA -0.08 0.34 0.92 -0.75 4.63 5.06 1c5fA1 ASP 82 HB2 -0.02 0.07 0.08 -0.04 2.71 2.80 1c5fA1 ASP 82 HB3 -0.03 0.14 -0.09 -0.04 2.70 2.67 1c5fA1 GLY 83 H -0.36 -0.20 0.06 -0.55 8.43 7.38 1c5fA1 GLY 83 HA2 -0.22 -0.02 0.25 -0.51 4.01 3.50 1c5fA1 GLY 83 HA3 0.02 0.35 0.76 -0.51 4.01 4.64 1c5fA1 THR 84 H -0.10 -0.09 -0.09 -0.55 8.28 7.45 1c5fA1 THR 84 HA -0.02 0.33 0.86 -0.75 4.39 4.81 1c5fA1 THR 84 HB -0.02 0.06 0.12 -0.04 4.32 4.44 1c5fA1 THR 84 HG23 -0.01 0.03 -0.15 -0.04 1.22 1.04 1c5fA1 GLY 85 H -0.11 -0.21 -0.12 -0.55 8.43 7.44 1c5fA1 GLY 85 HA2 -0.07 0.41 0.85 -0.51 4.01 4.69 1c5fA1 GLY 85 HA3 -0.11 -0.20 0.30 -0.51 4.01 3.49 1c5fA1 GLY 86 H -0.24 0.07 0.08 -0.55 8.43 7.80 1c5fA1 GLY 86 HA2 -0.84 -0.01 0.43 -0.51 4.01 3.08 1c5fA1 GLY 86 HA3 -0.27 0.09 0.78 -0.51 4.01 4.09 1c5fA1 GLU 87 H -0.38 0.29 0.10 -0.55 8.60 8.06 1c5fA1 GLU 87 HA 0.02 0.13 0.48 -0.75 4.29 4.17 1c5fA1 GLU 87 HB2 0.01 0.10 -0.05 -0.04 2.09 2.11 1c5fA1 GLU 87 HB3 0.09 -0.06 -0.10 -0.04 1.99 1.88 1c5fA1 GLU 87 HG2 0.09 0.25 -0.17 -0.04 2.34 2.48 1c5fA1 GLU 87 HG3 0.07 0.15 0.11 -0.04 2.34 2.64 1c5fA1 SER 88 H 0.14 0.51 0.10 -0.55 8.46 8.66 1c5fA1 SER 88 HA 0.08 0.14 0.41 -0.75 4.49 4.36 1c5fA1 SER 88 HB2 0.01 -0.13 0.09 -0.04 3.95 3.88 1c5fA1 SER 88 HB3 0.47 0.19 0.08 -0.04 3.93 4.63 1c5fA1 ILE 89 H -0.32 0.15 0.12 -0.55 8.25 7.65 1c5fA1 ILE 89 HA -0.14 0.15 0.47 -0.75 4.18 3.90 1c5fA1 ILE 89 HB -0.29 0.07 0.05 -0.04 1.89 1.68 1c5fA1 ILE 89 HG12 -0.89 -0.11 0.10 -0.04 1.49 0.56 1c5fA1 ILE 89 HG13 -1.10 0.06 -0.20 -0.04 1.21 -0.08 1c5fA1 ILE 89 HG23 -0.25 0.01 -0.03 -0.04 0.93 0.62 1c5fA1 ILE 89 HD13 -0.48 0.02 -0.10 -0.04 0.88 0.28 1c5fA1 TYR 90 H -0.39 0.03 -0.20 -0.55 8.29 7.18 1c5fA1 TYR 90 HA -0.06 0.10 0.38 -0.75 4.56 4.24 1c5fA1 TYR 90 HB2 -0.03 0.08 -0.16 -0.04 3.06 2.90 1c5fA1 TYR 90 HB3 -0.04 0.04 0.10 -0.04 2.98 3.04 1c5fA1 TYR 90 HD2 -0.40 0.05 -0.05 -0.04 7.15 6.71 1c5fA1 TYR 90 HE2 -0.55 0.04 -0.03 -0.04 6.85 6.26 1c5fA1 GLY 91 H 0.02 0.12 -1.01 -0.55 8.43 7.02 1c5fA1 GLY 91 HA2 0.04 -0.20 0.33 -0.51 4.01 3.68 1c5fA1 GLY 91 HA3 0.06 0.14 0.52 -0.51 4.01 4.22 1c5fA1 GLY 92 H 0.06 -0.06 0.10 -0.55 8.43 7.98 1c5fA1 GLY 92 HA2 0.06 -0.03 0.33 -0.51 4.01 3.86 1c5fA1 GLY 92 HA3 0.06 0.13 0.47 -0.51 4.01 4.16 1c5fA1 MET 93 H 0.08 0.11 0.14 -0.55 8.47 8.25 1c5fA1 MET 93 HA 0.18 0.24 0.73 -0.75 4.52 4.92 1c5fA1 MET 93 HB2 0.04 0.02 -0.02 -0.04 2.15 2.15 1c5fA1 MET 93 HB3 0.00 -0.04 -0.17 -0.04 2.03 1.79 1c5fA1 MET 93 HG2 0.04 0.01 -0.39 -0.04 2.63 2.25 1c5fA1 MET 93 HG3 0.04 -0.13 -0.13 -0.04 2.56 2.30 1c5fA1 MET 93 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.03 1c5fA1 PHE 94 H -0.03 0.38 0.20 -0.55 8.34 8.34 1c5fA1 PHE 94 HA 0.02 0.22 0.78 -0.75 4.62 4.88 1c5fA1 PHE 94 HB2 -0.05 -0.07 0.09 -0.04 3.15 3.07 1c5fA1 PHE 94 HB3 0.16 0.06 -0.18 -0.04 3.06 3.06 1c5fA1 PHE 94 HD2 0.07 0.06 -0.08 -0.04 7.28 7.29 1c5fA1 PHE 94 HE2 0.05 0.03 -0.11 -0.04 7.38 7.31 1c5fA1 PHE 94 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.23 1c5fA1 ASP 95 H 0.13 0.13 0.10 -0.55 8.40 8.21 1c5fA1 ASP 95 HA -0.06 0.04 0.52 -0.75 4.63 4.38 1c5fA1 ASP 95 HB2 0.02 -0.01 0.04 -0.04 2.71 2.72 1c5fA1 ASP 95 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 1c5fA1 ASP 96 H -0.07 0.11 0.19 -0.55 8.40 8.09 1c5fA1 ASP 96 HA -0.18 0.03 0.60 -0.75 4.63 4.33 1c5fA1 ASP 96 HB2 -0.06 -0.04 0.23 -0.04 2.71 2.79 1c5fA1 ASP 96 HB3 -0.55 0.17 -0.01 -0.04 2.70 2.28 1c5fA1 GLU 97 H -0.11 0.06 0.16 -0.55 8.60 8.16 1c5fA1 GLU 97 HA -0.09 0.08 0.43 -0.75 4.29 3.96 1c5fA1 GLU 97 HB2 -0.04 -0.01 0.11 -0.04 2.09 2.11 1c5fA1 GLU 97 HB3 -0.04 0.04 0.20 -0.04 1.99 2.15 1c5fA1 GLU 97 HG2 0.00 0.06 0.02 -0.04 2.34 2.39 1c5fA1 GLU 97 HG3 0.08 0.09 0.04 -0.04 2.34 2.52 1c5fA1 GLU 98 H -0.07 0.08 0.16 -0.55 8.60 8.23 1c5fA1 GLU 98 HA -0.09 0.06 0.39 -0.75 4.29 3.90 1c5fA1 GLU 98 HB2 -0.01 0.00 0.18 -0.04 2.09 2.22 1c5fA1 GLU 98 HB3 -0.00 0.01 0.15 -0.04 1.99 2.10 1c5fA1 GLU 98 HG2 0.06 0.02 -0.17 -0.04 2.34 2.21 1c5fA1 GLU 98 HG3 0.04 0.01 0.04 -0.04 2.34 2.39 1c5fA1 PHE 99 H 0.12 0.15 0.13 -0.55 8.34 8.19 1c5fA1 PHE 99 HA 0.04 0.05 0.49 -0.75 4.62 4.45 1c5fA1 PHE 99 HB2 0.03 0.01 0.23 -0.04 3.15 3.38 1c5fA1 PHE 99 HB3 0.05 -0.06 0.19 -0.04 3.06 3.19 1c5fA1 PHE 99 HD2 0.05 0.00 -0.10 -0.04 7.28 7.19 1c5fA1 PHE 99 HE2 0.02 -0.08 -0.34 -0.04 7.38 6.95 1c5fA1 PHE 99 HZ -0.02 -0.06 -0.14 -0.04 7.32 7.06 1c5fA1 VAL 100 H 0.05 0.64 0.06 -0.55 8.24 8.43 1c5fA1 VAL 100 HA 0.07 0.06 0.43 -0.75 4.13 3.95 1c5fA1 VAL 100 HB 0.04 -0.00 0.16 -0.04 2.12 2.27 1c5fA1 VAL 100 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 1c5fA1 VAL 100 HG23 0.03 0.03 0.02 -0.04 0.95 1.00 1c5fA1 MET 101 H 0.02 0.11 0.10 -0.55 8.47 8.15 1c5fA1 MET 101 HA -0.03 0.11 0.74 -0.75 4.52 4.59 1c5fA1 MET 101 HB2 -0.11 0.17 0.17 -0.04 2.15 2.34 1c5fA1 MET 101 HB3 -0.18 0.03 0.01 -0.04 2.03 1.85 1c5fA1 MET 101 HG2 -0.08 0.01 -0.02 -0.04 2.63 2.49 1c5fA1 MET 101 HG3 -0.03 -0.07 -0.02 -0.04 2.56 2.40 1c5fA1 MET 101 HE3 -0.76 0.00 -0.12 -0.04 2.10 1.18 1c5fA1 LYS 102 H -0.05 0.13 0.19 -0.55 8.42 8.13 1c5fA1 LYS 102 HA 0.00 0.23 0.92 -0.75 4.32 4.72 1c5fA1 LYS 102 HB2 0.02 -0.07 0.02 -0.04 1.87 1.81 1c5fA1 LYS 102 HB3 0.08 -0.06 0.09 -0.04 1.79 1.86 1c5fA1 LYS 102 HG2 0.03 0.07 -0.05 -0.04 1.46 1.46 1c5fA1 LYS 102 HG3 0.04 0.02 -0.01 -0.04 1.46 1.47 1c5fA1 LYS 102 HD2 0.07 -0.09 -0.02 -0.04 1.69 1.61 1c5fA1 LYS 102 HD3 0.08 0.12 -0.48 -0.04 1.68 1.36 1c5fA1 LYS 102 HE2 0.05 0.13 -0.05 -0.04 2.99 3.08 1c5fA1 LYS 102 HE3 0.05 -0.06 -0.03 -0.04 2.99 2.91 1c5fA1 HIS 103 H 0.27 0.19 0.01 -0.55 8.41 8.32 1c5fA1 HIS 103 HA -0.03 0.23 0.67 -0.75 4.63 4.74 1c5fA1 HIS 103 HB2 0.02 -0.02 -0.13 -0.04 3.26 3.09 1c5fA1 HIS 103 HB3 0.03 0.03 0.16 -0.04 3.20 3.38 1c5fA1 HIS 103 HD2 0.06 0.00 -0.12 -0.04 6.97 6.87 1c5fA1 HIS 103 HE1 0.17 0.21 -0.15 -0.04 7.75 7.94 1c5fA1 ASP 104 H 0.01 0.24 -0.64 -0.55 8.40 7.47 1c5fA1 ASP 104 HA 0.05 0.14 0.71 -0.75 4.63 4.79 1c5fA1 ASP 104 HB2 0.02 -0.00 0.01 -0.04 2.71 2.70 1c5fA1 ASP 104 HB3 0.03 0.05 0.12 -0.04 2.70 2.86 1c5fA1 GLU 105 H 0.01 0.15 -0.36 -0.55 8.60 7.86 1c5fA1 GLU 105 HA 0.02 0.20 0.70 -0.75 4.29 4.46 1c5fA1 GLU 105 HB2 -0.00 -0.06 -0.10 -0.04 2.09 1.88 1c5fA1 GLU 105 HB3 0.03 0.15 -0.03 -0.04 1.99 2.10 1c5fA1 GLU 105 HG2 0.02 0.11 -0.02 -0.04 2.34 2.42 1c5fA1 GLU 105 HG3 0.01 -0.11 -0.31 -0.04 2.34 1.89 1c5fA1 PRO 106 HA -0.14 0.03 0.25 -0.51 4.44 4.07 1c5fA1 PRO 106 HB2 -0.44 0.05 -0.23 -0.04 2.28 1.61 1c5fA1 PRO 106 HB3 -0.13 0.05 -0.35 -0.04 2.02 1.55 1c5fA1 PRO 106 HG2 0.18 0.04 -0.05 -0.04 2.03 2.16 1c5fA1 PRO 106 HG3 0.07 0.07 -0.03 -0.04 2.03 2.09 1c5fA1 PRO 106 HD2 0.05 0.11 0.15 -0.04 3.68 3.94 1c5fA1 PRO 106 HD3 0.02 0.15 0.03 -0.04 3.65 3.81 1c5fA1 PHE 107 H -0.40 0.24 -0.17 -0.55 8.34 7.46 1c5fA1 PHE 107 HA -0.04 0.23 0.43 -0.75 4.62 4.49 1c5fA1 PHE 107 HB2 -0.02 0.25 -0.02 -0.04 3.15 3.31 1c5fA1 PHE 107 HB3 -0.02 -0.14 0.23 -0.04 3.06 3.08 1c5fA1 PHE 107 HD2 -0.00 0.04 -0.11 -0.04 7.28 7.16 1c5fA1 PHE 107 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.33 1c5fA1 PHE 107 HZ 0.03 0.01 -0.01 -0.04 7.32 7.31 1c5fA1 VAL 108 H -0.08 0.08 0.04 -0.55 8.24 7.73 1c5fA1 VAL 108 HA -0.15 0.13 0.99 -0.75 4.13 4.35 1c5fA1 VAL 108 HB -0.29 0.11 0.10 -0.04 2.12 2.01 1c5fA1 VAL 108 HG13 -0.10 0.03 -0.20 -0.04 0.97 0.66 1c5fA1 VAL 108 HG23 -0.23 -0.03 -0.13 -0.04 0.95 0.52 1c5fA1 VAL 109 H -0.43 0.69 0.06 -0.55 8.24 8.01 1c5fA1 VAL 109 HA -0.38 0.31 1.02 -0.75 4.13 4.33 1c5fA1 VAL 109 HB -1.05 -0.21 -0.02 -0.04 2.12 0.80 1c5fA1 VAL 109 HG13 -0.58 0.03 -0.13 -0.04 0.97 0.25 1c5fA1 VAL 109 HG23 -0.27 0.00 -0.34 -0.04 0.95 0.31 1c5fA1 SER 110 H -0.60 0.69 0.37 -0.55 8.46 8.37 1c5fA1 SER 110 HA -0.32 0.12 1.02 -0.75 4.49 4.55 1c5fA1 SER 110 HB2 -0.49 -0.02 -0.37 -0.04 3.95 3.03 1c5fA1 SER 110 HB3 -1.73 -0.00 -0.16 -0.04 3.93 2.00 1c5fA1 MET 111 H 0.34 0.47 0.18 -0.55 8.47 8.91 1c5fA1 MET 111 HA 0.48 0.14 0.85 -0.75 4.52 5.24 1c5fA1 MET 111 HB2 0.29 -0.15 0.18 -0.04 2.15 2.43 1c5fA1 MET 111 HB3 0.23 0.13 -0.02 -0.04 2.03 2.32 1c5fA1 MET 111 HG2 0.38 -0.02 -0.01 -0.04 2.63 2.94 1c5fA1 MET 111 HG3 0.11 -0.05 -0.01 -0.04 2.56 2.57 1c5fA1 MET 111 HE3 0.26 0.01 -0.20 -0.04 2.10 2.13 1c5fA1 ALA 112 H 0.39 0.48 0.31 -0.55 8.40 9.04 1c5fA1 ALA 112 HA 0.24 0.07 0.52 -0.75 4.34 4.41 1c5fA1 ALA 112 HB3 0.17 -0.01 -0.15 -0.04 1.41 1.38 1c5fA1 ASN 113 H 0.29 0.22 0.14 -0.55 8.53 8.63 1c5fA1 ASN 113 HA 0.10 0.19 0.45 -0.75 4.76 4.74 1c5fA1 ASN 113 HB2 0.04 -0.05 -0.01 -0.04 2.88 2.81 1c5fA1 ASN 113 HB3 0.12 0.02 -0.38 -0.04 2.79 2.50 1c5fA1 ASN 113 HD21 -0.29 0.43 0.08 -0.04 7.03 7.21 1c5fA1 ASN 113 HD22 0.13 -0.13 -0.11 -0.04 7.74 7.59 1c5fA1 LYS 114 H 0.03 0.25 -0.01 -0.55 8.42 8.14 1c5fA1 LYS 114 HA 0.04 0.14 0.70 -0.75 4.32 4.44 1c5fA1 LYS 114 HB2 0.02 -0.00 0.17 -0.04 1.87 2.01 1c5fA1 LYS 114 HB3 0.03 0.04 -0.08 -0.04 1.79 1.75 1c5fA1 LYS 114 HG2 0.02 0.00 -0.01 -0.04 1.46 1.43 1c5fA1 LYS 114 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 1c5fA1 LYS 114 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 1c5fA1 LYS 114 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1c5fA1 LYS 114 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1c5fA1 LYS 114 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1c5fA1 GLY 115 H -0.01 0.09 -0.08 -0.55 8.43 7.88 1c5fA1 GLY 115 HA2 -0.02 0.02 0.29 -0.51 4.01 3.80 1c5fA1 GLY 115 HA3 -0.00 0.25 0.85 -0.51 4.01 4.60 1c5fA1 PRO 116 HA 0.04 -0.02 0.42 -0.51 4.44 4.36 1c5fA1 PRO 116 HB2 0.01 0.05 0.02 -0.04 2.28 2.32 1c5fA1 PRO 116 HB3 0.03 0.00 0.09 -0.04 2.02 2.11 1c5fA1 PRO 116 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 1c5fA1 PRO 116 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 1c5fA1 PRO 116 HD2 -0.00 0.15 0.17 -0.04 3.68 3.96 1c5fA1 PRO 116 HD3 -0.01 0.10 0.21 -0.04 3.65 3.90 1c5fA1 ASN 117 H 0.01 0.05 0.18 -0.55 8.53 8.23 1c5fA1 ASN 117 HA -0.07 -0.09 0.42 -0.75 4.76 4.27 1c5fA1 ASN 117 HB2 -0.01 0.16 -0.01 -0.04 2.88 2.98 1c5fA1 ASN 117 HB3 -0.02 -0.02 -0.00 -0.04 2.79 2.71 1c5fA1 ASN 117 HD21 0.01 0.02 -0.02 -0.04 7.03 7.01 1c5fA1 ASN 117 HD22 0.01 0.08 -0.09 -0.04 7.74 7.70 1c5fA1 THR 118 H -0.06 0.05 -0.11 -0.55 8.28 7.61 1c5fA1 THR 118 HA -0.03 0.19 0.71 -0.75 4.39 4.51 1c5fA1 THR 118 HB 0.00 -0.09 0.09 -0.04 4.32 4.29 1c5fA1 THR 118 HG23 -0.00 0.13 -0.29 -0.04 1.22 1.01 1c5fA1 ASN 119 H -0.26 0.29 0.02 -0.55 8.53 8.02 1c5fA1 ASN 119 HA -0.08 0.15 0.47 -0.75 4.76 4.55 1c5fA1 ASN 119 HB2 -1.63 0.01 0.12 -0.04 2.88 1.34 1c5fA1 ASN 119 HB3 -0.67 0.04 -0.03 -0.04 2.79 2.10 1c5fA1 ASN 119 HD21 -0.24 -0.13 -0.18 -0.04 7.03 6.44 1c5fA1 ASN 119 HD22 -0.66 0.30 -0.30 -0.04 7.74 7.05 1c5fA1 GLY 120 H 0.07 0.23 0.07 -0.55 8.43 8.26 1c5fA1 GLY 120 HA2 0.13 0.14 0.73 -0.51 4.01 4.51 1c5fA1 GLY 120 HA3 0.05 0.02 0.20 -0.51 4.01 3.77 1c5fA1 SER 121 H 0.05 -0.01 0.08 -0.55 8.46 8.02 1c5fA1 SER 121 HA 0.27 0.21 0.76 -0.75 4.49 4.98 1c5fA1 SER 121 HB2 0.30 0.05 0.08 -0.04 3.95 4.34 1c5fA1 SER 121 HB3 0.10 0.16 -0.07 -0.04 3.93 4.07 1c5fA1 GLN 122 H 0.11 -0.10 0.08 -0.55 8.47 8.02 1c5fA1 GLN 122 HA 0.19 0.15 0.50 -0.75 4.36 4.44 1c5fA1 GLN 122 HB2 0.11 0.04 0.05 -0.04 2.15 2.31 1c5fA1 GLN 122 HB3 0.11 0.06 -0.05 -0.04 2.02 2.10 1c5fA1 GLN 122 HG2 0.03 -0.15 -0.33 -0.04 2.40 1.91 1c5fA1 GLN 122 HG3 -0.01 -0.02 -0.09 -0.04 2.39 2.23 1c5fA1 GLN 122 HE21 -0.02 0.51 -0.28 -0.04 6.97 7.14 1c5fA1 GLN 122 HE22 -0.05 0.38 -0.13 -0.04 7.69 7.86 1c5fA1 PHE 123 H -0.16 0.62 0.48 -0.55 8.34 8.73 1c5fA1 PHE 123 HA 0.33 -0.05 1.03 -0.75 4.62 5.17 1c5fA1 PHE 123 HB2 0.26 0.12 0.14 -0.04 3.15 3.63 1c5fA1 PHE 123 HB3 0.45 0.04 -0.10 -0.04 3.06 3.40 1c5fA1 PHE 123 HD2 0.15 0.16 -0.16 -0.04 7.28 7.39 1c5fA1 PHE 123 HE2 -0.32 -0.03 -0.19 -0.04 7.38 6.79 1c5fA1 PHE 123 HZ -0.33 -0.01 -0.18 -0.04 7.32 6.76 1c5fA1 PHE 124 H 0.15 0.58 0.33 -0.55 8.34 8.84 1c5fA1 PHE 124 HA -0.08 0.31 1.13 -0.75 4.62 5.22 1c5fA1 PHE 124 HB2 -0.18 0.06 -0.04 -0.04 3.15 2.95 1c5fA1 PHE 124 HB3 -0.13 -0.03 -0.18 -0.04 3.06 2.68 1c5fA1 PHE 124 HD2 -0.12 -0.04 -0.34 -0.04 7.28 6.75 1c5fA1 PHE 124 HE2 -0.08 0.11 -0.34 -0.04 7.38 7.03 1c5fA1 PHE 124 HZ -0.05 0.01 -0.19 -0.04 7.32 7.05 1c5fA1 ILE 125 H 0.12 0.56 0.35 -0.55 8.25 8.73 1c5fA1 ILE 125 HA -0.09 0.27 0.97 -0.75 4.18 4.58 1c5fA1 ILE 125 HB 0.07 -0.04 0.14 -0.04 1.89 2.02 1c5fA1 ILE 125 HG12 0.16 0.01 -0.19 -0.04 1.49 1.43 1c5fA1 ILE 125 HG13 0.40 -0.03 -0.27 -0.04 1.21 1.28 1c5fA1 ILE 125 HG23 0.11 0.04 -0.12 -0.04 0.93 0.91 1c5fA1 ILE 125 HD13 0.30 -0.01 -0.14 -0.04 0.88 0.99 1c5fA1 THR 126 H -0.11 0.31 0.26 -0.55 8.28 8.20 1c5fA1 THR 126 HA -0.12 0.22 0.91 -0.75 4.39 4.65 1c5fA1 THR 126 HB -0.01 0.20 0.27 -0.04 4.32 4.74 1c5fA1 THR 126 HG23 0.15 0.01 -0.01 -0.04 1.22 1.32 1c5fA1 THR 127 H -0.16 0.65 0.20 -0.55 8.28 8.43 1c5fA1 THR 127 HA -1.14 0.06 0.79 -0.75 4.39 3.34 1c5fA1 THR 127 HB -0.22 -0.00 0.13 -0.04 4.32 4.19 1c5fA1 THR 127 HG23 -0.17 0.00 -0.24 -0.04 1.22 0.77 1c5fA1 THR 128 H -0.13 0.22 0.09 -0.55 8.28 7.91 1c5fA1 THR 128 HA -0.05 0.09 0.43 -0.75 4.39 4.11 1c5fA1 THR 128 HB 0.01 -0.01 -0.50 -0.04 4.32 3.77 1c5fA1 THR 128 HG23 0.12 0.10 -0.20 -0.04 1.22 1.21 1c5fA1 PRO 129 HA 0.06 0.12 0.29 -0.51 4.44 4.40 1c5fA1 PRO 129 HB2 0.05 -0.01 0.07 -0.04 2.28 2.34 1c5fA1 PRO 129 HB3 0.05 0.04 -0.01 -0.04 2.02 2.06 1c5fA1 PRO 129 HG2 0.03 0.04 0.03 -0.04 2.03 2.09 1c5fA1 PRO 129 HG3 0.03 0.04 -0.15 -0.04 2.03 1.91 1c5fA1 PRO 129 HD2 0.03 0.13 0.18 -0.04 3.68 3.97 1c5fA1 PRO 129 HD3 0.01 0.09 0.12 -0.04 3.65 3.82 1c5fA1 ALA 130 H 0.14 0.45 0.23 -0.55 8.40 8.66 1c5fA1 ALA 130 HA 0.17 0.21 0.87 -0.75 4.34 4.83 1c5fA1 ALA 130 HB3 0.09 0.01 0.06 -0.04 1.41 1.53 1c5fA1 PRO 131 HA 0.06 -0.06 0.39 -0.51 4.44 4.32 1c5fA1 PRO 131 HB2 0.05 0.07 -0.03 -0.04 2.28 2.33 1c5fA1 PRO 131 HB3 0.05 0.03 0.05 -0.04 2.02 2.11 1c5fA1 PRO 131 HG2 0.10 0.01 0.01 -0.04 2.03 2.10 1c5fA1 PRO 131 HG3 0.05 0.08 -0.00 -0.04 2.03 2.12 1c5fA1 PRO 131 HD2 0.11 0.34 -0.26 -0.04 3.68 3.84 1c5fA1 PRO 131 HD3 0.08 0.12 -0.15 -0.04 3.65 3.65 1c5fA1 HIS 132 H 0.21 0.15 -0.38 -0.55 8.41 7.85 1c5fA1 HIS 132 HA -0.03 0.11 0.40 -0.75 4.63 4.35 1c5fA1 HIS 132 HB2 -0.05 0.03 0.10 -0.04 3.26 3.30 1c5fA1 HIS 132 HB3 -0.05 -0.01 0.05 -0.04 3.20 3.14 1c5fA1 HIS 132 HD2 -0.08 0.00 -0.13 -0.04 6.97 6.72 1c5fA1 HIS 132 HE1 -0.20 0.05 -0.04 -0.04 7.75 7.51 1c5fA1 LEU 133 H -0.34 0.36 -0.52 -0.55 8.37 7.33 1c5fA1 LEU 133 HA -0.13 0.19 0.80 -0.75 4.35 4.45 1c5fA1 LEU 133 HB2 -1.03 0.09 0.05 -0.04 1.64 0.72 1c5fA1 LEU 133 HB3 -0.34 -0.08 0.02 -0.04 1.64 1.20 1c5fA1 LEU 133 HG -0.96 -0.03 -0.13 -0.04 1.64 0.48 1c5fA1 LEU 133 HD13 -0.16 -0.01 -0.08 -0.04 0.93 0.63 1c5fA1 LEU 133 HD23 -0.19 0.04 -0.15 -0.04 0.89 0.55 1c5fA1 ASN 134 H -0.05 0.31 -0.02 -0.55 8.53 8.23 1c5fA1 ASN 134 HA 0.23 -0.01 0.46 -0.75 4.76 4.69 1c5fA1 ASN 134 HB2 0.02 0.19 0.17 -0.04 2.88 3.22 1c5fA1 ASN 134 HB3 0.05 0.04 0.04 -0.04 2.79 2.87 1c5fA1 ASN 134 HD21 0.08 -0.09 -0.01 -0.04 7.03 6.97 1c5fA1 ASN 134 HD22 0.05 0.12 0.09 -0.04 7.74 7.96 1c5fA1 ASN 135 H -0.03 0.18 0.20 -0.55 8.53 8.34 1c5fA1 ASN 135 HA -1.02 -0.01 0.36 -0.75 4.76 3.34 1c5fA1 ASN 135 HB2 -0.22 0.31 0.07 -0.04 2.88 3.00 1c5fA1 ASN 135 HB3 -0.37 -0.04 0.14 -0.04 2.79 2.48 1c5fA1 ASN 135 HD21 -0.01 -0.01 -0.10 -0.04 7.03 6.86 1c5fA1 ASN 135 HD22 -0.06 0.14 -0.28 -0.04 7.74 7.50 1c5fA1 ILE 136 H -0.19 0.40 -0.61 -0.55 8.25 7.29 1c5fA1 ILE 136 HA -0.34 0.13 0.84 -0.75 4.18 4.06 1c5fA1 ILE 136 HB -0.09 0.10 -0.01 -0.04 1.89 1.85 1c5fA1 ILE 136 HG12 -0.15 -0.06 -0.14 -0.04 1.49 1.10 1c5fA1 ILE 136 HG13 -0.15 0.21 -0.28 -0.04 1.21 0.94 1c5fA1 ILE 136 HG23 -0.29 -0.03 -0.02 -0.04 0.93 0.55 1c5fA1 ILE 136 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.80 1c5fA1 HIS 137 H 0.17 0.25 0.11 -0.55 8.41 8.40 1c5fA1 HIS 137 HA 0.32 0.15 0.85 -0.75 4.63 5.20 1c5fA1 HIS 137 HB2 0.35 -0.02 -0.01 -0.04 3.26 3.54 1c5fA1 HIS 137 HB3 0.49 0.04 -0.09 -0.04 3.20 3.59 1c5fA1 HIS 137 HD2 -0.05 0.02 -0.08 -0.04 6.97 6.81 1c5fA1 HIS 137 HE1 0.03 -0.12 -0.01 -0.04 7.75 7.61 1c5fA1 VAL 138 H 0.36 0.17 0.09 -0.55 8.24 8.30 1c5fA1 VAL 138 HA 0.31 0.14 0.59 -0.75 4.13 4.42 1c5fA1 VAL 138 HB 0.14 -0.03 0.14 -0.04 2.12 2.32 1c5fA1 VAL 138 HG13 0.13 -0.02 -0.27 -0.04 0.97 0.76 1c5fA1 VAL 138 HG23 -0.27 -0.01 -0.08 -0.04 0.95 0.54 1c5fA1 VAL 139 H 0.07 0.28 0.18 -0.55 8.24 8.22 1c5fA1 VAL 139 HA -0.23 0.12 0.77 -0.75 4.13 4.04 1c5fA1 VAL 139 HB -0.19 -0.04 -0.02 -0.04 2.12 1.83 1c5fA1 VAL 139 HG13 -0.38 0.03 -0.20 -0.04 0.97 0.37 1c5fA1 VAL 139 HG23 -0.62 0.01 -0.32 -0.04 0.95 -0.03 1c5fA1 PHE 140 H -0.54 0.31 0.28 -0.55 8.34 7.83 1c5fA1 PHE 140 HA -0.09 0.25 1.10 -0.75 4.62 5.12 1c5fA1 PHE 140 HB2 -0.02 -0.11 -0.03 -0.04 3.15 2.96 1c5fA1 PHE 140 HB3 0.00 -0.02 -0.11 -0.04 3.06 2.89 1c5fA1 PHE 140 HD2 -0.11 0.01 -0.15 -0.04 7.28 7.00 1c5fA1 PHE 140 HE2 -0.76 -0.00 -0.37 -0.04 7.38 6.20 1c5fA1 PHE 140 HZ -0.34 0.06 -0.19 -0.04 7.32 6.80 1c5fA1 GLY 141 H -0.92 0.33 0.23 -0.55 8.43 7.52 1c5fA1 GLY 141 HA2 -0.14 0.27 1.08 -0.51 4.01 4.71 1c5fA1 GLY 141 HA3 -0.28 -0.05 0.29 -0.51 4.01 3.46 1c5fA1 LYS 142 H -0.02 0.49 0.29 -0.55 8.42 8.62 1c5fA1 LYS 142 HA -0.13 0.06 0.84 -0.75 4.32 4.34 1c5fA1 LYS 142 HB2 -0.15 0.03 -0.08 -0.04 1.87 1.63 1c5fA1 LYS 142 HB3 0.11 -0.03 0.03 -0.04 1.79 1.86 1c5fA1 LYS 142 HG2 0.04 0.11 -0.24 -0.04 1.46 1.33 1c5fA1 LYS 142 HG3 0.01 0.22 0.17 -0.04 1.46 1.82 1c5fA1 LYS 142 HD2 0.00 -0.05 -0.05 -0.04 1.69 1.55 1c5fA1 LYS 142 HD3 0.09 -0.07 -0.06 -0.04 1.68 1.60 1c5fA1 LYS 142 HE2 0.05 0.04 0.00 -0.04 2.99 3.04 1c5fA1 LYS 142 HE3 0.06 0.13 -0.02 -0.04 2.99 3.11 1c5fA1 VAL 143 H 0.02 0.70 0.28 -0.55 8.24 8.69 1c5fA1 VAL 143 HA 0.01 0.08 0.69 -0.75 4.13 4.15 1c5fA1 VAL 143 HB 0.03 0.10 0.18 -0.04 2.12 2.39 1c5fA1 VAL 143 HG13 -0.09 -0.02 -0.21 -0.04 0.97 0.61 1c5fA1 VAL 143 HG23 0.08 -0.01 -0.12 -0.04 0.95 0.87 1c5fA1 VAL 144 H 0.01 0.57 0.47 -0.55 8.24 8.74 1c5fA1 VAL 144 HA -0.01 0.22 0.93 -0.75 4.13 4.52 1c5fA1 VAL 144 HB 0.01 -0.01 0.11 -0.04 2.12 2.19 1c5fA1 VAL 144 HG13 0.04 0.02 -0.10 -0.04 0.97 0.89 1c5fA1 VAL 144 HG23 0.02 0.02 -0.18 -0.04 0.95 0.77 1c5fA1 SER 145 H -0.02 0.30 0.26 -0.55 8.46 8.46 1c5fA1 SER 145 HA -0.05 0.08 0.68 -0.75 4.49 4.44 1c5fA1 SER 145 HB2 -0.01 0.17 -0.02 -0.04 3.95 4.05 1c5fA1 SER 145 HB3 0.01 -0.04 0.01 -0.04 3.93 3.87 1c5fA1 GLY 146 H -0.06 0.17 0.21 -0.55 8.43 8.20 1c5fA1 GLY 146 HA2 -0.04 0.01 0.44 -0.51 4.01 3.91 1c5fA1 GLY 146 HA3 -0.02 0.47 0.80 -0.51 4.01 4.75 1c5fA1 GLN 147 H -0.21 0.17 -0.04 -0.55 8.47 7.84 1c5fA1 GLN 147 HA -0.30 0.12 0.40 -0.75 4.36 3.82 1c5fA1 GLN 147 HB2 -1.84 0.05 0.05 -0.04 2.15 0.36 1c5fA1 GLN 147 HB3 -1.13 0.09 0.02 -0.04 2.02 0.96 1c5fA1 GLN 147 HG2 -0.34 -0.04 -0.03 -0.04 2.40 1.95 1c5fA1 GLN 147 HG3 -0.57 0.11 -0.05 -0.04 2.39 1.84 1c5fA1 GLN 147 HE21 -0.12 0.09 -0.24 -0.04 6.97 6.65 1c5fA1 GLN 147 HE22 -0.22 0.09 -0.08 -0.04 7.69 7.43 1c5fA1 GLU 148 H -0.10 0.01 -0.44 -0.55 8.60 7.52 1c5fA1 GLU 148 HA -0.01 0.13 0.47 -0.75 4.29 4.12 1c5fA1 GLU 148 HB2 -0.01 0.07 0.03 -0.04 2.09 2.14 1c5fA1 GLU 148 HB3 -0.04 0.02 0.05 -0.04 1.99 1.97 1c5fA1 GLU 148 HG2 -0.02 0.05 -0.08 -0.04 2.34 2.25 1c5fA1 GLU 148 HG3 -0.02 0.09 -0.04 -0.04 2.34 2.33 1c5fA1 VAL 149 H -0.02 0.30 -0.20 -0.55 8.24 7.77 1c5fA1 VAL 149 HA 0.01 0.15 0.39 -0.75 4.13 3.92 1c5fA1 VAL 149 HB 0.01 0.11 -0.03 -0.04 2.12 2.18 1c5fA1 VAL 149 HG13 0.02 0.01 -0.27 -0.04 0.97 0.69 1c5fA1 VAL 149 HG23 0.01 0.05 -0.03 -0.04 0.95 0.94 1c5fA1 VAL 150 H 0.02 0.20 -0.35 -0.55 8.24 7.56 1c5fA1 VAL 150 HA -0.05 0.05 0.34 -0.75 4.13 3.72 1c5fA1 VAL 150 HB 0.34 0.17 0.10 -0.04 2.12 2.69 1c5fA1 VAL 150 HG13 0.12 0.01 -0.20 -0.04 0.97 0.86 1c5fA1 VAL 150 HG23 0.10 0.01 -0.04 -0.04 0.95 0.98 1c5fA1 THR 151 H 0.15 0.38 -0.16 -0.55 8.28 8.10 1c5fA1 THR 151 HA 0.25 0.01 0.34 -0.75 4.39 4.23 1c5fA1 THR 151 HB 0.09 0.09 0.10 -0.04 4.32 4.55 1c5fA1 THR 151 HG23 0.06 -0.01 -0.05 -0.04 1.22 1.18 1c5fA1 LYS 152 H 0.06 0.52 -0.28 -0.55 8.42 8.17 1c5fA1 LYS 152 HA 0.06 0.01 0.33 -0.75 4.32 3.97 1c5fA1 LYS 152 HB2 0.02 -0.00 0.09 -0.04 1.87 1.94 1c5fA1 LYS 152 HB3 0.02 0.12 0.15 -0.04 1.79 2.04 1c5fA1 LYS 152 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.40 1c5fA1 LYS 152 HG3 0.02 0.00 -0.29 -0.04 1.46 1.15 1c5fA1 LYS 152 HD2 0.04 0.00 0.03 -0.04 1.69 1.72 1c5fA1 LYS 152 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.63 1c5fA1 LYS 152 HE2 0.02 0.01 -0.03 -0.04 2.99 2.94 1c5fA1 LYS 152 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 1c5fA1 ILE 153 H -0.00 0.48 -0.25 -0.55 8.25 7.92 1c5fA1 ILE 153 HA -0.02 0.01 0.39 -0.75 4.18 3.80 1c5fA1 ILE 153 HB -0.18 0.06 0.13 -0.04 1.89 1.86 1c5fA1 ILE 153 HG12 -0.06 -0.06 -0.06 -0.04 1.49 1.27 1c5fA1 ILE 153 HG13 -0.05 0.16 0.01 -0.04 1.21 1.29 1c5fA1 ILE 153 HG23 -0.28 -0.02 -0.16 -0.04 0.93 0.43 1c5fA1 ILE 153 HD13 -0.24 -0.05 -0.16 -0.04 0.88 0.39 1c5fA1 GLU 154 H -0.01 0.68 -0.08 -0.55 8.60 8.65 1c5fA1 GLU 154 HA -0.14 -0.01 0.25 -0.75 4.29 3.64 1c5fA1 GLU 154 HB2 -0.09 -0.04 -0.04 -0.04 2.09 1.87 1c5fA1 GLU 154 HB3 0.05 0.08 0.07 -0.04 1.99 2.15 1c5fA1 GLU 154 HG2 -0.91 -0.02 -0.35 -0.04 2.34 1.02 1c5fA1 GLU 154 HG3 -0.30 0.07 -0.24 -0.04 2.34 1.83 1c5fA1 TYR 155 H 0.21 0.41 -0.41 -0.55 8.29 7.95 1c5fA1 TYR 155 HA -0.01 0.12 0.69 -0.75 4.56 4.61 1c5fA1 TYR 155 HB2 0.00 0.09 0.05 -0.04 3.06 3.16 1c5fA1 TYR 155 HB3 0.00 -0.06 0.14 -0.04 2.98 3.02 1c5fA1 TYR 155 HD2 0.00 0.26 0.04 -0.04 7.15 7.41 1c5fA1 TYR 155 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 1c5fA1 LEU 156 H 0.01 0.45 -0.47 -0.55 8.37 7.81 1c5fA1 LEU 156 HA 0.04 -0.04 0.46 -0.75 4.35 4.06 1c5fA1 LEU 156 HB2 -0.01 0.14 0.07 -0.04 1.64 1.81 1c5fA1 LEU 156 HB3 0.01 -0.08 0.04 -0.04 1.64 1.57 1c5fA1 LEU 156 HG 0.02 0.19 0.15 -0.04 1.64 1.95 1c5fA1 LEU 156 HD13 0.01 -0.04 -0.01 -0.04 0.93 0.85 1c5fA1 LEU 156 HD23 0.03 -0.04 0.00 -0.04 0.89 0.84 1c5fA1 LYS 157 H 0.02 0.02 0.20 -0.55 8.42 8.11 1c5fA1 LYS 157 HA 0.01 0.09 0.49 -0.75 4.32 4.16 1c5fA1 LYS 157 HB2 0.02 0.01 0.17 -0.04 1.87 2.03 1c5fA1 LYS 157 HB3 0.02 -0.10 0.14 -0.04 1.79 1.81 1c5fA1 LYS 157 HG2 0.01 0.05 -0.06 -0.04 1.46 1.41 1c5fA1 LYS 157 HG3 0.01 0.03 0.11 -0.04 1.46 1.57 1c5fA1 LYS 157 HD2 0.01 0.00 0.04 -0.04 1.69 1.71 1c5fA1 LYS 157 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 1c5fA1 LYS 157 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1c5fA1 LYS 157 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 1c5fA1 THR 158 H 0.00 0.17 0.23 -0.55 8.28 8.14 1c5fA1 THR 158 HA 0.00 0.16 1.03 -0.75 4.39 4.82 1c5fA1 THR 158 HB -0.01 -0.20 -0.17 -0.04 4.32 3.90 1c5fA1 THR 158 HG23 -0.02 0.08 -0.48 -0.04 1.22 0.76 1c5fA1 ASN 159 H 0.01 0.45 0.21 -0.55 8.53 8.65 1c5fA1 ASN 159 HA 0.00 0.16 0.62 -0.75 4.76 4.80 1c5fA1 ASN 159 HB2 0.01 -0.09 0.24 -0.04 2.88 3.00 1c5fA1 ASN 159 HB3 0.01 0.12 0.12 -0.04 2.79 3.00 1c5fA1 ASN 159 HD21 0.02 0.06 0.03 -0.04 7.03 7.10 1c5fA1 ASN 159 HD22 0.01 0.07 0.04 -0.04 7.74 7.83 1c5fA1 SER 160 H 0.00 0.16 0.18 -0.55 8.46 8.26 1c5fA1 SER 160 HA -0.00 0.17 0.46 -0.75 4.49 4.37 1c5fA1 SER 160 HB2 -0.00 0.04 0.14 -0.04 3.95 4.09 1c5fA1 SER 160 HB3 0.00 0.00 0.15 -0.04 3.93 4.05 1c5fA1 LYS 161 H 0.00 -0.02 -0.28 -0.55 8.42 7.57 1c5fA1 LYS 161 HA 0.00 0.25 0.83 -0.75 4.32 4.65 1c5fA1 LYS 161 HB2 0.01 -0.04 0.06 -0.04 1.87 1.86 1c5fA1 LYS 161 HB3 0.02 0.07 0.15 -0.04 1.79 1.99 1c5fA1 LYS 161 HG2 0.01 0.07 -0.04 -0.04 1.46 1.45 1c5fA1 LYS 161 HG3 0.01 -0.13 -0.13 -0.04 1.46 1.16 1c5fA1 LYS 161 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1c5fA1 LYS 161 HD3 0.01 0.04 0.02 -0.04 1.68 1.71 1c5fA1 LYS 161 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 1c5fA1 LYS 161 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1c5fA1 ASN 162 H -0.00 0.31 -0.39 -0.55 8.53 7.91 1c5fA1 ASN 162 HA -0.02 0.10 0.28 -0.75 4.76 4.37 1c5fA1 ASN 162 HB2 -0.02 0.25 0.08 -0.04 2.88 3.15 1c5fA1 ASN 162 HB3 -0.03 0.04 0.26 -0.04 2.79 3.01 1c5fA1 ASN 162 HD21 -0.01 -0.03 -0.10 -0.04 7.03 6.85 1c5fA1 ASN 162 HD22 -0.01 0.04 -0.21 -0.04 7.74 7.52 1c5fA1 ARG 163 H 0.01 -0.16 -0.17 -0.55 8.46 7.58 1c5fA1 ARG 163 HA 0.01 0.45 0.76 -0.75 4.34 4.81 1c5fA1 ARG 163 HB2 0.04 0.08 0.11 -0.04 1.90 2.09 1c5fA1 ARG 163 HB3 0.02 -0.25 0.10 -0.04 1.80 1.64 1c5fA1 ARG 163 HG2 0.03 0.21 -0.28 -0.04 1.67 1.59 1c5fA1 ARG 163 HG3 0.06 0.07 0.13 -0.04 1.67 1.88 1c5fA1 ARG 163 HD2 0.03 -0.14 0.01 -0.04 3.22 3.08 1c5fA1 ARG 163 HD3 0.04 0.02 -0.00 -0.04 3.22 3.24 1c5fA1 PRO 164 HA 0.01 0.19 0.51 -0.51 4.44 4.63 1c5fA1 PRO 164 HB2 0.03 0.16 0.11 -0.04 2.28 2.54 1c5fA1 PRO 164 HB3 0.01 -0.05 0.06 -0.04 2.02 2.01 1c5fA1 PRO 164 HG2 0.03 0.06 0.08 -0.04 2.03 2.16 1c5fA1 PRO 164 HG3 -0.01 0.07 -0.03 -0.04 2.03 2.01 1c5fA1 PRO 164 HD2 0.05 0.08 0.24 -0.04 3.68 4.01 1c5fA1 PRO 164 HD3 0.00 0.15 0.01 -0.04 3.65 3.78 1c5fA1 LEU 165 H 0.01 0.58 0.32 -0.55 8.37 8.73 1c5fA1 LEU 165 HA 0.02 0.02 0.40 -0.75 4.35 4.03 1c5fA1 LEU 165 HB2 0.02 -0.05 0.08 -0.04 1.64 1.64 1c5fA1 LEU 165 HB3 0.02 -0.04 0.00 -0.04 1.64 1.58 1c5fA1 LEU 165 HG 0.01 0.14 -0.31 -0.04 1.64 1.44 1c5fA1 LEU 165 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1c5fA1 LEU 165 HD23 0.01 0.00 -0.15 -0.04 0.89 0.72 1c5fA1 ALA 166 H 0.02 0.03 -0.09 -0.55 8.40 7.82 1c5fA1 ALA 166 HA 0.02 0.08 0.52 -0.75 4.34 4.21 1c5fA1 ALA 166 HB3 0.03 -0.01 -0.03 -0.04 1.41 1.36 1c5fA1 ASP 167 H 0.03 0.06 0.15 -0.55 8.40 8.10 1c5fA1 ASP 167 HA 0.05 0.23 0.67 -0.75 4.63 4.83 1c5fA1 ASP 167 HB2 0.04 -0.14 0.21 -0.04 2.71 2.78 1c5fA1 ASP 167 HB3 0.04 0.04 -0.03 -0.04 2.70 2.71 1c5fA1 VAL 168 H 0.08 0.32 0.16 -0.55 8.24 8.25 1c5fA1 VAL 168 HA 0.09 0.26 0.96 -0.75 4.13 4.68 1c5fA1 VAL 168 HB 0.17 -0.04 0.26 -0.04 2.12 2.48 1c5fA1 VAL 168 HG13 0.13 -0.01 -0.09 -0.04 0.97 0.96 1c5fA1 VAL 168 HG23 0.05 0.05 -0.06 -0.04 0.95 0.95 1c5fA1 VAL 169 H 0.09 0.65 0.33 -0.55 8.24 8.76 1c5fA1 VAL 169 HA 0.08 0.27 1.03 -0.75 4.13 4.77 1c5fA1 VAL 169 HB 0.06 -0.08 0.05 -0.04 2.12 2.10 1c5fA1 VAL 169 HG13 0.04 0.03 -0.34 -0.04 0.97 0.66 1c5fA1 VAL 169 HG23 0.05 0.01 -0.25 -0.04 0.95 0.72 1c5fA1 ILE 170 H 0.05 0.69 0.12 -0.55 8.25 8.56 1c5fA1 ILE 170 HA 0.11 0.10 0.51 -0.75 4.18 4.15 1c5fA1 ILE 170 HB 0.01 0.06 0.13 -0.04 1.89 2.05 1c5fA1 ILE 170 HG12 0.10 -0.03 -0.20 -0.04 1.49 1.32 1c5fA1 ILE 170 HG13 -0.06 0.10 -0.19 -0.04 1.21 1.02 1c5fA1 ILE 170 HG23 0.02 -0.04 -0.13 -0.04 0.93 0.74 1c5fA1 ILE 170 HD13 -0.17 -0.02 -0.16 -0.04 0.88 0.49 1c5fA1 LEU 171 H 0.07 0.38 0.05 -0.55 8.37 8.32 1c5fA1 LEU 171 HA 0.03 0.00 0.26 -0.75 4.35 3.88 1c5fA1 LEU 171 HB2 0.05 -0.04 -0.01 -0.04 1.64 1.60 1c5fA1 LEU 171 HB3 0.06 0.01 -0.07 -0.04 1.64 1.60 1c5fA1 LEU 171 HG 0.04 0.01 -0.03 -0.04 1.64 1.61 1c5fA1 LEU 171 HD13 0.02 -0.00 0.03 -0.04 0.93 0.94 1c5fA1 LEU 171 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.81 1c5fA1 ASN 172 H 0.07 0.35 -0.23 -0.55 8.53 8.18 1c5fA1 ASN 172 HA 0.00 0.14 0.56 -0.75 4.76 4.70 1c5fA1 ASN 172 HB2 0.09 0.12 -0.27 -0.04 2.88 2.77 1c5fA1 ASN 172 HB3 0.19 -0.12 -0.09 -0.04 2.79 2.74 1c5fA1 ASN 172 HD21 0.23 0.02 -0.05 -0.04 7.03 7.19 1c5fA1 ASN 172 HD22 0.22 -0.07 -0.10 -0.04 7.74 7.75 1c5fA1 CYS 173 H -0.05 0.38 0.26 -0.55 8.50 8.55 1c5fA1 CYS 173 HA -0.75 0.08 0.55 -0.75 4.58 3.70 1c5fA1 CYS 173 HB2 -0.27 0.00 0.27 -0.04 2.97 2.92 1c5fA1 CYS 173 HB3 -0.14 0.01 0.10 -0.04 2.97 2.90 1c5fA1 GLY 174 H -1.18 0.36 0.35 -0.55 8.43 7.42 1c5fA1 GLY 174 HA2 -0.19 0.07 0.09 -0.51 4.01 3.48 1c5fA1 GLY 174 HA3 -0.17 0.12 0.48 -0.51 4.01 3.93 1c5fA1 GLU 175 H 0.05 0.19 0.20 -0.55 8.60 8.49 1c5fA1 GLU 175 HA 0.10 0.21 1.11 -0.75 4.29 4.95 1c5fA1 GLU 175 HB2 0.02 -0.03 0.06 -0.04 2.09 2.10 1c5fA1 GLU 175 HB3 0.04 -0.02 0.12 -0.04 1.99 2.09 1c5fA1 GLU 175 HG2 0.07 -0.06 -0.34 -0.04 2.34 1.96 1c5fA1 GLU 175 HG3 0.07 0.19 0.13 -0.04 2.34 2.69 1c5fA1 LEU 176 H 0.14 0.69 0.17 -0.55 8.37 8.82 1c5fA1 LEU 176 HA 0.11 0.14 0.82 -0.75 4.35 4.66 1c5fA1 LEU 176 HB2 0.10 -0.05 0.11 -0.04 1.64 1.76 1c5fA1 LEU 176 HB3 0.05 0.07 0.02 -0.04 1.64 1.74 1c5fA1 LEU 176 HG 0.31 -0.07 -0.36 -0.04 1.64 1.49 1c5fA1 LEU 176 HD13 0.06 -0.01 -0.13 -0.04 0.93 0.81 1c5fA1 LEU 176 HD23 -0.05 0.04 -0.16 -0.04 0.89 0.67 1c5fA1 VAL 177 H 0.06 0.16 -0.10 -0.55 8.24 7.81 1c5fA1 VAL 177 HA 0.03 0.16 0.40 -0.75 4.13 3.97 1c5fA1 VAL 177 HB 0.02 0.04 0.06 -0.04 2.12 2.19 1c5fA1 VAL 177 HG13 0.03 0.00 -0.06 -0.04 0.97 0.90 1c5fA1 VAL 177 HG23 0.03 0.02 0.04 -0.04 0.95 1.00