============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 14 1.040 25.829 -15.749 15.435 -99.200 -91.000 TRP6 14 1.020 26.662 -13.546 15.716 -99.200 -91.000 HIS 20 0.900 17.924 -10.445 10.026 -99.200 -91.000 PHE 24 1.000 21.455 -7.833 12.547 -99.200 -91.000 PHE 33 1.000 34.999 0.534 6.471 -99.200 -91.000 PHE 36 1.000 35.152 4.125 16.199 -99.200 -91.000 TYR 42 0.840 44.282 -1.560 8.684 -99.200 -91.000 PHE 43 1.000 38.472 -2.958 4.909 -99.200 -91.000 HIS 45 0.900 41.204 -3.623 -1.145 -99.200 -91.000 PHE 46 1.000 36.331 -3.856 0.477 -99.200 -91.000 HIS 50 0.900 23.752 3.365 3.024 -99.200 -91.000 HIS 58 0.900 35.555 -7.764 4.507 -99.200 -91.000 HIS 72 0.900 33.995 -24.897 14.691 -99.200 -91.000 HIS 87 0.900 41.997 -10.758 9.671 -99.200 -91.000 HIS 89 0.900 52.175 -14.157 10.131 -99.200 -91.000 PHE 98 1.000 41.630 -7.645 14.736 -99.200 -91.000 HIS 103 0.900 31.491 1.204 20.325 -99.200 -91.000 HIS 112 0.900 19.372 -3.867 12.793 -99.200 -91.000 PHE 117 1.000 23.568 -5.594 23.244 -99.200 -91.000 HIS 122 0.900 26.891 -4.431 26.579 -99.200 -91.000 PHE 128 1.000 31.557 -14.801 19.456 -99.200 -91.000 TYR 140 0.840 49.579 -8.319 14.670 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibeA1 VAL 1 HA 0.01 -0.00 0.14 -0.75 4.13 3.52 1ibeA1 VAL 1 HB 0.00 -0.01 0.01 -0.04 2.12 2.08 1ibeA1 VAL 1 HG13 0.00 -0.04 -0.10 -0.04 0.97 0.79 1ibeA1 VAL 1 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 1ibeA1 LEU 2 H 0.02 0.14 0.03 -0.55 8.37 8.02 1ibeA1 LEU 2 HA 0.02 0.03 0.76 -0.75 4.35 4.41 1ibeA1 LEU 2 HB2 0.03 0.04 0.15 -0.04 1.64 1.81 1ibeA1 LEU 2 HB3 0.02 -0.01 0.01 -0.04 1.64 1.62 1ibeA1 LEU 2 HG 0.07 0.03 -0.04 -0.04 1.64 1.66 1ibeA1 LEU 2 HD13 0.10 -0.01 -0.09 -0.04 0.93 0.89 1ibeA1 LEU 2 HD23 0.07 -0.03 -0.32 -0.04 0.89 0.56 1ibeA1 SER 3 H 0.01 0.38 0.36 -0.55 8.46 8.67 1ibeA1 SER 3 HA 0.00 0.15 0.58 -0.75 4.49 4.47 1ibeA1 SER 3 HB2 -0.00 -0.04 0.13 -0.04 3.95 4.00 1ibeA1 SER 3 HB3 0.00 0.23 0.09 -0.04 3.93 4.21 1ibeA1 ALA 4 H -0.00 0.21 0.17 -0.55 8.40 8.23 1ibeA1 ALA 4 HA -0.01 0.13 0.28 -0.75 4.34 3.98 1ibeA1 ALA 4 HB3 -0.00 0.04 0.08 -0.04 1.41 1.48 1ibeA1 ALA 5 H -0.00 0.10 -0.12 -0.55 8.40 7.83 1ibeA1 ALA 5 HA -0.01 0.10 0.52 -0.75 4.34 4.19 1ibeA1 ALA 5 HB3 -0.00 0.03 0.03 -0.04 1.41 1.42 1ibeA1 ASP 6 H -0.00 0.08 -0.23 -0.55 8.40 7.70 1ibeA1 ASP 6 HA 0.00 0.05 0.61 -0.75 4.63 4.54 1ibeA1 ASP 6 HB2 0.01 0.03 0.22 -0.04 2.71 2.94 1ibeA1 ASP 6 HB3 0.02 0.02 0.02 -0.04 2.70 2.72 1ibeA1 LYS 7 H -0.01 0.55 -0.12 -0.55 8.42 8.29 1ibeA1 LYS 7 HA -0.05 0.03 0.35 -0.75 4.32 3.90 1ibeA1 LYS 7 HB2 -0.02 0.06 0.10 -0.04 1.87 1.97 1ibeA1 LYS 7 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.72 1ibeA1 LYS 7 HG2 -0.01 -0.02 -0.06 -0.04 1.46 1.33 1ibeA1 LYS 7 HG3 -0.00 0.14 -0.19 -0.04 1.46 1.37 1ibeA1 LYS 7 HD2 -0.01 -0.04 -0.09 -0.04 1.69 1.51 1ibeA1 LYS 7 HD3 -0.01 -0.04 -0.08 -0.04 1.68 1.50 1ibeA1 LYS 7 HE2 -0.00 -0.02 -0.17 -0.04 2.99 2.77 1ibeA1 LYS 7 HE3 0.00 0.07 -0.17 -0.04 2.99 2.85 1ibeA1 THR 8 H -0.01 0.62 -0.13 -0.55 8.28 8.21 1ibeA1 THR 8 HA -0.01 0.02 0.48 -0.75 4.39 4.12 1ibeA1 THR 8 HB -0.01 0.07 0.19 -0.04 4.32 4.53 1ibeA1 THR 8 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.12 1ibeA1 ASN 9 H -0.01 0.51 -0.12 -0.55 8.53 8.37 1ibeA1 ASN 9 HA 0.00 0.02 0.42 -0.75 4.76 4.44 1ibeA1 ASN 9 HB2 -0.00 0.09 0.19 -0.04 2.88 3.12 1ibeA1 ASN 9 HB3 0.00 -0.06 0.01 -0.04 2.79 2.70 1ibeA1 ASN 9 HD21 -0.01 -0.06 -0.08 -0.04 7.03 6.84 1ibeA1 ASN 9 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.69 1ibeA1 VAL 10 H -0.03 0.61 -0.14 -0.55 8.24 8.13 1ibeA1 VAL 10 HA -0.02 -0.01 0.43 -0.75 4.13 3.78 1ibeA1 VAL 10 HB -0.16 0.12 0.15 -0.04 2.12 2.19 1ibeA1 VAL 10 HG13 -0.74 -0.01 -0.09 -0.04 0.97 0.09 1ibeA1 VAL 10 HG23 -0.06 -0.00 -0.10 -0.04 0.95 0.75 1ibeA1 LYS 11 H -0.05 0.59 -0.06 -0.55 8.42 8.35 1ibeA1 LYS 11 HA 0.02 0.01 0.43 -0.75 4.32 4.02 1ibeA1 LYS 11 HB2 -0.01 0.10 0.18 -0.04 1.87 2.09 1ibeA1 LYS 11 HB3 0.01 -0.05 -0.02 -0.04 1.79 1.69 1ibeA1 LYS 11 HG2 -0.03 0.00 0.03 -0.04 1.46 1.42 1ibeA1 LYS 11 HG3 -0.08 -0.02 0.08 -0.04 1.46 1.40 1ibeA1 LYS 11 HD2 -0.05 -0.05 -0.01 -0.04 1.69 1.54 1ibeA1 LYS 11 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.55 1ibeA1 LYS 11 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.86 1ibeA1 LYS 11 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.91 1ibeA1 ALA 12 H 0.02 0.53 -0.14 -0.55 8.40 8.27 1ibeA1 ALA 12 HA 0.04 0.02 0.52 -0.75 4.34 4.17 1ibeA1 ALA 12 HB3 0.02 0.01 0.09 -0.04 1.41 1.48 1ibeA1 ALA 13 H 0.06 0.80 -0.02 -0.55 8.40 8.70 1ibeA1 ALA 13 HA 0.07 0.01 0.55 -0.75 4.34 4.21 1ibeA1 ALA 13 HB3 0.13 -0.01 0.12 -0.04 1.41 1.61 1ibeA1 TRP 14 H 0.27 0.72 -0.10 -0.55 7.97 8.31 1ibeA1 TRP 14 HA 0.04 -0.04 0.35 -0.75 4.62 4.22 1ibeA1 TRP 14 HB2 -0.09 0.14 0.12 -0.04 3.23 3.35 1ibeA1 TRP 14 HB3 -0.04 0.06 0.05 -0.04 3.23 3.26 1ibeA1 TRP 14 HD1 0.00 0.03 -0.03 -0.04 7.22 7.18 1ibeA1 TRP 14 HE1 0.04 -0.02 -0.02 -0.04 10.20 10.16 1ibeA1 TRP 14 HE3 0.05 0.01 -0.08 -0.04 7.59 7.53 1ibeA1 TRP 14 HZ2 0.10 0.01 -0.01 -0.04 7.44 7.49 1ibeA1 TRP 14 HZ3 0.20 0.00 -0.08 -0.04 7.13 7.21 1ibeA1 TRP 14 HH2 0.17 0.01 -0.06 -0.04 7.19 7.26 1ibeA1 SER 15 H 0.10 0.44 -0.33 -0.55 8.46 8.13 1ibeA1 SER 15 HA 0.03 -0.01 0.47 -0.75 4.49 4.22 1ibeA1 SER 15 HB2 0.02 -0.09 0.10 -0.04 3.95 3.94 1ibeA1 SER 15 HB3 0.05 0.12 0.16 -0.04 3.93 4.22 1ibeA1 LYS 16 H -0.00 0.40 -0.23 -0.55 8.42 8.04 1ibeA1 LYS 16 HA -0.00 0.06 0.59 -0.75 4.32 4.21 1ibeA1 LYS 16 HB2 0.02 0.17 0.19 -0.04 1.87 2.21 1ibeA1 LYS 16 HB3 0.02 -0.06 0.05 -0.04 1.79 1.76 1ibeA1 LYS 16 HG2 0.02 -0.06 0.03 -0.04 1.46 1.42 1ibeA1 LYS 16 HG3 0.01 -0.02 -0.04 -0.04 1.46 1.37 1ibeA1 LYS 16 HD2 0.03 0.13 0.04 -0.04 1.69 1.85 1ibeA1 LYS 16 HD3 0.03 -0.08 0.02 -0.04 1.68 1.62 1ibeA1 LYS 16 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 1ibeA1 LYS 16 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 1ibeA1 VAL 17 H -0.19 0.28 -0.18 -0.55 8.24 7.61 1ibeA1 VAL 17 HA -0.02 0.01 0.32 -0.75 4.13 3.68 1ibeA1 VAL 17 HB -1.07 0.19 0.14 -0.04 2.12 1.34 1ibeA1 VAL 17 HG13 -0.73 -0.02 -0.22 -0.04 0.97 -0.04 1ibeA1 VAL 17 HG23 -0.49 0.03 -0.05 -0.04 0.95 0.40 1ibeA1 GLY 18 H -0.24 0.39 -0.29 -0.55 8.43 7.74 1ibeA1 GLY 18 HA2 -0.11 0.08 0.33 -0.51 4.01 3.80 1ibeA1 GLY 18 HA3 -0.11 0.03 0.29 -0.51 4.01 3.70 1ibeA1 GLY 19 H -0.25 0.18 0.20 -0.55 8.43 8.02 1ibeA1 GLY 19 HA2 -0.21 0.07 0.48 -0.51 4.01 3.84 1ibeA1 GLY 19 HA3 -0.30 0.03 0.40 -0.51 4.01 3.63 1ibeA1 HIS 20 H -0.46 0.79 -0.21 -0.55 8.41 7.99 1ibeA1 HIS 20 HA -0.44 0.12 0.80 -0.75 4.63 4.36 1ibeA1 HIS 20 HB2 -1.35 0.17 -0.01 -0.04 3.26 2.04 1ibeA1 HIS 20 HB3 -2.14 -0.11 0.11 -0.04 3.20 1.02 1ibeA1 HIS 20 HD2 -0.20 0.27 0.05 -0.04 6.97 7.05 1ibeA1 HIS 20 HE1 -0.10 -0.01 -0.02 -0.04 7.75 7.58 1ibeA1 ALA 21 H -0.31 0.34 -0.33 -0.55 8.40 7.56 1ibeA1 ALA 21 HA -0.18 0.08 0.30 -0.75 4.34 3.78 1ibeA1 ALA 21 HB3 0.06 0.05 0.03 -0.04 1.41 1.51 1ibeA1 GLY 22 H -0.09 0.19 -0.21 -0.55 8.43 7.78 1ibeA1 GLY 22 HA2 0.02 0.19 0.23 -0.51 4.01 3.93 1ibeA1 GLY 22 HA3 -0.03 0.07 0.22 -0.51 4.01 3.77 1ibeA1 GLU 23 H -0.15 0.14 -0.22 -0.55 8.60 7.82 1ibeA1 GLU 23 HA -0.00 0.02 0.47 -0.75 4.29 4.02 1ibeA1 GLU 23 HB2 -0.02 -0.00 0.10 -0.04 2.09 2.12 1ibeA1 GLU 23 HB3 -0.11 -0.01 0.14 -0.04 1.99 1.98 1ibeA1 GLU 23 HG2 -0.38 0.18 0.07 -0.04 2.34 2.17 1ibeA1 GLU 23 HG3 0.02 -0.03 -0.15 -0.04 2.34 2.13 1ibeA1 PHE 24 H -0.18 0.82 -0.09 -0.55 8.34 8.34 1ibeA1 PHE 24 HA -0.08 0.02 0.45 -0.75 4.62 4.25 1ibeA1 PHE 24 HB2 -0.06 0.05 0.04 -0.04 3.15 3.14 1ibeA1 PHE 24 HB3 -0.04 -0.04 -0.04 -0.04 3.06 2.90 1ibeA1 PHE 24 HD2 -0.27 -0.05 -0.16 -0.04 7.28 6.75 1ibeA1 PHE 24 HE2 -0.56 0.00 -0.05 -0.04 7.38 6.73 1ibeA1 PHE 24 HZ -0.41 0.05 -0.03 -0.04 7.32 6.89 1ibeA1 GLY 25 H 0.10 0.52 -0.23 -0.55 8.43 8.27 1ibeA1 GLY 25 HA2 0.10 0.00 0.43 -0.51 4.01 4.03 1ibeA1 GLY 25 HA3 0.07 0.13 0.40 -0.51 4.01 4.10 1ibeA1 ALA 26 H 0.05 0.58 -0.12 -0.55 8.40 8.37 1ibeA1 ALA 26 HA 0.04 0.03 0.37 -0.75 4.34 4.02 1ibeA1 ALA 26 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 1ibeA1 GLU 27 H 0.08 0.52 -0.15 -0.55 8.60 8.51 1ibeA1 GLU 27 HA 0.06 -0.02 0.54 -0.75 4.29 4.11 1ibeA1 GLU 27 HB2 0.11 -0.02 0.11 -0.04 2.09 2.25 1ibeA1 GLU 27 HB3 0.11 0.10 0.17 -0.04 1.99 2.33 1ibeA1 GLU 27 HG2 0.03 0.03 -0.19 -0.04 2.34 2.17 1ibeA1 GLU 27 HG3 0.07 -0.08 0.06 -0.04 2.34 2.34 1ibeA1 ALA 28 H 0.04 0.63 -0.16 -0.55 8.40 8.37 1ibeA1 ALA 28 HA -0.02 0.08 0.33 -0.75 4.34 3.97 1ibeA1 ALA 28 HB3 0.00 0.01 -0.04 -0.04 1.41 1.35 1ibeA1 LEU 29 H -0.05 0.52 -0.18 -0.55 8.37 8.11 1ibeA1 LEU 29 HA -0.39 0.02 0.45 -0.75 4.35 3.68 1ibeA1 LEU 29 HB2 -0.07 0.11 0.12 -0.04 1.64 1.76 1ibeA1 LEU 29 HB3 -0.39 -0.05 -0.07 -0.04 1.64 1.08 1ibeA1 LEU 29 HG -0.07 0.11 0.04 -0.04 1.64 1.68 1ibeA1 LEU 29 HD13 0.12 -0.02 -0.14 -0.04 0.93 0.85 1ibeA1 LEU 29 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.63 1ibeA1 GLU 30 H -0.03 0.51 -0.17 -0.55 8.60 8.36 1ibeA1 GLU 30 HA 0.13 0.00 0.53 -0.75 4.29 4.20 1ibeA1 GLU 30 HB2 0.08 0.02 0.15 -0.04 2.09 2.29 1ibeA1 GLU 30 HB3 0.06 0.15 0.17 -0.04 1.99 2.33 1ibeA1 GLU 30 HG2 0.11 0.00 -0.15 -0.04 2.34 2.26 1ibeA1 GLU 30 HG3 0.15 -0.00 0.05 -0.04 2.34 2.50 1ibeA1 ARG 31 H -0.01 0.66 -0.07 -0.55 8.46 8.48 1ibeA1 ARG 31 HA 0.02 -0.00 0.44 -0.75 4.34 4.04 1ibeA1 ARG 31 HB2 -0.00 0.11 0.11 -0.04 1.90 2.08 1ibeA1 ARG 31 HB3 0.01 -0.06 0.03 -0.04 1.80 1.74 1ibeA1 ARG 31 HG2 -0.00 -0.07 0.01 -0.04 1.67 1.57 1ibeA1 ARG 31 HG3 0.00 0.26 0.08 -0.04 1.67 1.97 1ibeA1 ARG 31 HD2 -0.05 0.09 -0.05 -0.04 3.22 3.17 1ibeA1 ARG 31 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.04 1ibeA1 MET 32 H -0.08 0.50 -0.26 -0.55 8.47 8.09 1ibeA1 MET 32 HA 0.34 0.00 0.45 -0.75 4.52 4.55 1ibeA1 MET 32 HB2 -0.08 0.04 0.09 -0.04 2.15 2.15 1ibeA1 MET 32 HB3 -0.39 0.11 0.16 -0.04 2.03 1.87 1ibeA1 MET 32 HG2 0.07 0.01 -0.25 -0.04 2.63 2.41 1ibeA1 MET 32 HG3 0.08 -0.06 -0.06 -0.04 2.56 2.47 1ibeA1 MET 32 HE3 -0.30 -0.00 -0.08 -0.04 2.10 1.68 1ibeA1 PHE 33 H -0.18 0.73 -0.05 -0.55 8.34 8.28 1ibeA1 PHE 33 HA 0.07 0.00 0.18 -0.75 4.62 4.12 1ibeA1 PHE 33 HB2 0.01 0.07 0.11 -0.04 3.15 3.30 1ibeA1 PHE 33 HB3 0.02 -0.05 -0.02 -0.04 3.06 2.97 1ibeA1 PHE 33 HD2 -0.00 -0.03 -0.16 -0.04 7.28 7.05 1ibeA1 PHE 33 HE2 -0.15 -0.00 -0.17 -0.04 7.38 7.01 1ibeA1 PHE 33 HZ -1.54 -0.02 -0.10 -0.04 7.32 5.63 1ibeA1 LEU 34 H 0.12 0.47 -0.27 -0.55 8.37 8.14 1ibeA1 LEU 34 HA 0.06 0.07 0.59 -0.75 4.35 4.32 1ibeA1 LEU 34 HB2 0.02 0.06 0.11 -0.04 1.64 1.78 1ibeA1 LEU 34 HB3 0.00 -0.05 0.02 -0.04 1.64 1.56 1ibeA1 LEU 34 HG 0.10 0.13 0.04 -0.04 1.64 1.87 1ibeA1 LEU 34 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.87 1ibeA1 LEU 34 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.87 1ibeA1 GLY 35 H -0.05 0.60 -0.07 -0.55 8.43 8.36 1ibeA1 GLY 35 HA2 -0.30 0.03 0.51 -0.51 4.01 3.74 1ibeA1 GLY 35 HA3 -0.58 0.00 0.28 -0.51 4.01 3.21 1ibeA1 PHE 36 H 0.04 0.59 -0.29 -0.55 8.34 8.13 1ibeA1 PHE 36 HA 0.05 0.14 0.78 -0.75 4.62 4.84 1ibeA1 PHE 36 HB2 0.06 -0.00 0.20 -0.04 3.15 3.38 1ibeA1 PHE 36 HB3 0.06 -0.10 0.13 -0.04 3.06 3.10 1ibeA1 PHE 36 HD2 0.03 0.04 0.04 -0.04 7.28 7.35 1ibeA1 PHE 36 HE2 0.05 -0.01 -0.06 -0.04 7.38 7.32 1ibeA1 PHE 36 HZ 0.11 -0.03 -0.05 -0.04 7.32 7.31 1ibeA1 PRO 37 HA 0.16 0.18 0.46 -0.51 4.44 4.73 1ibeA1 PRO 37 HB2 0.05 -0.04 -0.00 -0.04 2.28 2.26 1ibeA1 PRO 37 HB3 0.06 0.08 0.14 -0.04 2.02 2.25 1ibeA1 PRO 37 HG2 0.03 -0.03 0.02 -0.04 2.03 2.01 1ibeA1 PRO 37 HG3 0.01 0.15 0.02 -0.04 2.03 2.17 1ibeA1 PRO 37 HD2 0.04 0.05 0.02 -0.04 3.68 3.75 1ibeA1 PRO 37 HD3 -0.04 0.25 -0.64 -0.04 3.65 3.18 1ibeA1 THR 38 H 0.14 0.12 -0.32 -0.55 8.28 7.67 1ibeA1 THR 38 HA 0.08 0.08 0.37 -0.75 4.39 4.17 1ibeA1 THR 38 HB 0.10 0.01 0.04 -0.04 4.32 4.43 1ibeA1 THR 38 HG23 0.07 0.01 0.02 -0.04 1.22 1.28 1ibeA1 THR 39 H 0.24 0.60 -0.23 -0.55 8.28 8.34 1ibeA1 THR 39 HA 0.37 0.00 0.32 -0.75 4.39 4.33 1ibeA1 THR 39 HB 0.32 -0.07 -0.04 -0.04 4.32 4.49 1ibeA1 THR 39 HG23 0.16 -0.02 0.04 -0.04 1.22 1.36 1ibeA1 LYS 40 H 0.22 0.47 -0.34 -0.55 8.42 8.22 1ibeA1 LYS 40 HA 0.00 0.01 0.30 -0.75 4.32 3.88 1ibeA1 LYS 40 HB2 0.05 0.22 0.12 -0.04 1.87 2.21 1ibeA1 LYS 40 HB3 -0.07 -0.05 0.03 -0.04 1.79 1.66 1ibeA1 LYS 40 HG2 -0.28 -0.09 0.04 -0.04 1.46 1.10 1ibeA1 LYS 40 HG3 0.15 0.10 0.13 -0.04 1.46 1.79 1ibeA1 LYS 40 HD2 -0.08 -0.07 0.01 -0.04 1.69 1.51 1ibeA1 LYS 40 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.65 1ibeA1 LYS 40 HE2 0.05 0.03 0.12 -0.04 2.99 3.15 1ibeA1 LYS 40 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99 1ibeA1 THR 41 H 0.11 0.35 -0.53 -0.55 8.28 7.66 1ibeA1 THR 41 HA -0.05 0.01 0.37 -0.75 4.39 3.96 1ibeA1 THR 41 HB -0.02 0.56 0.20 -0.04 4.32 5.03 1ibeA1 THR 41 HG23 -0.43 -0.03 -0.04 -0.04 1.22 0.68 1ibeA1 TYR 42 H 0.23 0.38 -0.23 -0.55 8.29 8.13 1ibeA1 TYR 42 HA -0.16 0.14 0.60 -0.75 4.56 4.39 1ibeA1 TYR 42 HB2 -0.21 0.08 0.04 -0.04 3.06 2.93 1ibeA1 TYR 42 HB3 -0.51 -0.04 0.09 -0.04 2.98 2.48 1ibeA1 TYR 42 HD2 -0.01 0.13 0.05 -0.04 7.15 7.28 1ibeA1 TYR 42 HE2 0.03 0.13 -0.08 -0.04 6.85 6.89 1ibeA1 PHE 43 H 0.08 0.43 -0.38 -0.55 8.34 7.91 1ibeA1 PHE 43 HA -0.23 0.21 1.07 -0.75 4.62 4.92 1ibeA1 PHE 43 HB2 -0.43 0.10 0.09 -0.04 3.15 2.88 1ibeA1 PHE 43 HB3 -0.79 -0.15 0.09 -0.04 3.06 2.17 1ibeA1 PHE 43 HD2 -1.04 0.02 -0.10 -0.04 7.28 6.12 1ibeA1 PHE 43 HE2 -0.39 -0.01 -0.08 -0.04 7.38 6.86 1ibeA1 PHE 43 HZ -0.02 -0.02 -0.08 -0.04 7.32 7.15 1ibeA1 PRO 44 HA 0.04 0.10 0.36 -0.51 4.44 4.43 1ibeA1 PRO 44 HB2 0.07 -0.01 -0.04 -0.04 2.28 2.26 1ibeA1 PRO 44 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 1ibeA1 PRO 44 HG2 0.11 -0.03 0.02 -0.04 2.03 2.09 1ibeA1 PRO 44 HG3 -0.00 0.11 0.03 -0.04 2.03 2.13 1ibeA1 PRO 44 HD2 0.15 0.21 -0.29 -0.04 3.68 3.71 1ibeA1 PRO 44 HD3 -0.02 0.29 -0.29 -0.04 3.65 3.59 1ibeA1 HIS 45 H 0.61 0.13 -0.29 -0.55 8.41 8.32 1ibeA1 HIS 45 HA 0.08 0.11 0.50 -0.75 4.63 4.57 1ibeA1 HIS 45 HB2 0.11 -0.03 0.10 -0.04 3.26 3.41 1ibeA1 HIS 45 HB3 0.06 0.01 0.02 -0.04 3.20 3.24 1ibeA1 HIS 45 HD2 0.24 -0.05 -0.08 -0.04 6.97 7.04 1ibeA1 HIS 45 HE1 -0.27 0.29 0.09 -0.04 7.75 7.81 1ibeA1 PHE 46 H 0.08 0.57 -0.49 -0.55 8.34 7.95 1ibeA1 PHE 46 HA -0.10 0.15 1.00 -0.75 4.62 4.91 1ibeA1 PHE 46 HB2 -0.13 0.21 -0.05 -0.04 3.15 3.14 1ibeA1 PHE 46 HB3 -0.13 0.00 -0.38 -0.04 3.06 2.52 1ibeA1 PHE 46 HD2 -0.37 -0.04 -0.35 -0.04 7.28 6.48 1ibeA1 PHE 46 HE2 -0.05 -0.00 -0.13 -0.04 7.38 7.16 1ibeA1 PHE 46 HZ -0.04 0.00 -0.07 -0.04 7.32 7.17 1ibeA1 ASP 47 H -0.06 0.09 0.12 -0.55 8.40 8.00 1ibeA1 ASP 47 HA 0.00 0.17 0.70 -0.75 4.63 4.74 1ibeA1 ASP 47 HB2 -0.02 0.10 0.12 -0.04 2.71 2.87 1ibeA1 ASP 47 HB3 -0.06 -0.13 0.26 -0.04 2.70 2.73 1ibeA1 LEU 48 H -0.02 0.27 0.09 -0.55 8.37 8.17 1ibeA1 LEU 48 HA -0.01 0.10 0.65 -0.75 4.35 4.34 1ibeA1 LEU 48 HB2 -0.11 0.07 0.06 -0.04 1.64 1.62 1ibeA1 LEU 48 HB3 -0.15 0.00 0.07 -0.04 1.64 1.52 1ibeA1 LEU 48 HG -0.97 -0.03 -0.00 -0.04 1.64 0.60 1ibeA1 LEU 48 HD13 -0.25 -0.02 -0.21 -0.04 0.93 0.40 1ibeA1 LEU 48 HD23 -0.34 0.04 0.01 -0.04 0.89 0.56 1ibeA1 SER 49 H -0.00 -0.04 -0.23 -0.55 8.46 7.64 1ibeA1 SER 49 HA 0.04 0.09 0.33 -0.75 4.49 4.20 1ibeA1 SER 49 HB2 0.04 0.03 0.09 -0.04 3.95 4.07 1ibeA1 SER 49 HB3 0.01 -0.03 0.08 -0.04 3.93 3.95 1ibeA1 HIS 50 H 0.14 0.10 0.14 -0.55 8.41 8.24 1ibeA1 HIS 50 HA 0.04 0.08 0.43 -0.75 4.63 4.42 1ibeA1 HIS 50 HB2 0.03 0.05 0.13 -0.04 3.26 3.43 1ibeA1 HIS 50 HB3 0.02 -0.02 0.15 -0.04 3.20 3.30 1ibeA1 HIS 50 HD2 0.01 -0.02 -0.15 -0.04 6.97 6.78 1ibeA1 HIS 50 HE1 0.03 0.01 -0.02 -0.04 7.75 7.73 1ibeA1 GLY 51 H -0.40 0.13 0.15 -0.55 8.43 7.77 1ibeA1 GLY 51 HA2 -0.28 -0.01 0.30 -0.51 4.01 3.51 1ibeA1 GLY 51 HA3 -0.25 0.13 0.44 -0.51 4.01 3.82 1ibeA1 SER 52 H -0.06 0.57 -0.31 -0.55 8.46 8.11 1ibeA1 SER 52 HA -0.05 0.04 0.41 -0.75 4.49 4.14 1ibeA1 SER 52 HB2 -0.05 -0.08 0.10 -0.04 3.95 3.88 1ibeA1 SER 52 HB3 -0.02 0.21 -0.07 -0.04 3.93 4.01 1ibeA1 ALA 53 H -0.06 0.17 0.24 -0.55 8.40 8.20 1ibeA1 ALA 53 HA -0.05 0.12 0.49 -0.75 4.34 4.14 1ibeA1 ALA 53 HB3 -0.05 0.03 0.11 -0.04 1.41 1.46 1ibeA1 GLN 54 H -0.15 0.09 -0.11 -0.55 8.47 7.75 1ibeA1 GLN 54 HA -0.24 0.12 0.59 -0.75 4.36 4.08 1ibeA1 GLN 54 HB2 -0.39 0.02 0.15 -0.04 2.15 1.88 1ibeA1 GLN 54 HB3 -1.38 0.08 -0.07 -0.04 2.02 0.60 1ibeA1 GLN 54 HG2 -0.39 0.06 0.05 -0.04 2.40 2.08 1ibeA1 GLN 54 HG3 -0.23 -0.06 0.08 -0.04 2.39 2.14 1ibeA1 GLN 54 HE21 -0.11 0.53 0.19 -0.04 6.97 7.54 1ibeA1 GLN 54 HE22 -0.38 -0.03 0.01 -0.04 7.69 7.25 1ibeA1 VAL 55 H -0.07 0.17 -0.21 -0.55 8.24 7.57 1ibeA1 VAL 55 HA 0.28 0.09 0.43 -0.75 4.13 4.18 1ibeA1 VAL 55 HB 0.05 0.06 0.09 -0.04 2.12 2.28 1ibeA1 VAL 55 HG13 0.14 -0.00 -0.10 -0.04 0.97 0.97 1ibeA1 VAL 55 HG23 0.21 0.06 0.03 -0.04 0.95 1.21 1ibeA1 LYS 56 H -0.01 0.42 -0.28 -0.55 8.42 8.01 1ibeA1 LYS 56 HA 0.02 -0.01 0.36 -0.75 4.32 3.94 1ibeA1 LYS 56 HB2 -0.02 -0.01 0.05 -0.04 1.87 1.85 1ibeA1 LYS 56 HB3 -0.03 0.09 0.16 -0.04 1.79 1.97 1ibeA1 LYS 56 HG2 -0.01 0.03 -0.25 -0.04 1.46 1.20 1ibeA1 LYS 56 HG3 -0.01 -0.06 -0.01 -0.04 1.46 1.33 1ibeA1 LYS 56 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.60 1ibeA1 LYS 56 HD3 -0.03 0.03 0.00 -0.04 1.68 1.65 1ibeA1 LYS 56 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1ibeA1 LYS 56 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.90 1ibeA1 ALA 57 H -0.00 0.40 -0.35 -0.55 8.40 7.90 1ibeA1 ALA 57 HA 0.02 -0.01 0.30 -0.75 4.34 3.90 1ibeA1 ALA 57 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1ibeA1 HIS 58 H 0.19 0.65 -0.16 -0.55 8.41 8.54 1ibeA1 HIS 58 HA 0.16 0.01 0.62 -0.75 4.63 4.67 1ibeA1 HIS 58 HB2 0.43 0.05 0.08 -0.04 3.26 3.78 1ibeA1 HIS 58 HB3 0.30 0.03 0.07 -0.04 3.20 3.56 1ibeA1 HIS 58 HD2 0.11 0.01 -0.13 -0.04 6.97 6.91 1ibeA1 HIS 58 HE1 0.22 0.01 -0.03 -0.04 7.75 7.90 1ibeA1 GLY 59 H 0.10 0.73 -0.20 -0.55 8.43 8.51 1ibeA1 GLY 59 HA2 -0.00 0.02 0.20 -0.51 4.01 3.71 1ibeA1 GLY 59 HA3 0.03 0.06 0.20 -0.51 4.01 3.79 1ibeA1 LYS 60 H 0.02 0.54 -0.14 -0.55 8.42 8.28 1ibeA1 LYS 60 HA 0.01 -0.14 0.40 -0.75 4.32 3.83 1ibeA1 LYS 60 HB2 0.00 0.03 0.12 -0.04 1.87 1.98 1ibeA1 LYS 60 HB3 0.02 0.22 0.17 -0.04 1.79 2.15 1ibeA1 LYS 60 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 1ibeA1 LYS 60 HG3 0.01 -0.08 -0.02 -0.04 1.46 1.33 1ibeA1 LYS 60 HD2 -0.01 0.04 0.02 -0.04 1.69 1.69 1ibeA1 LYS 60 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1ibeA1 LYS 60 HE2 -0.03 -0.18 0.07 -0.04 2.99 2.81 1ibeA1 LYS 60 HE3 -0.04 0.06 0.03 -0.04 2.99 2.99 1ibeA1 LYS 61 H -0.02 0.40 -0.17 -0.55 8.42 8.07 1ibeA1 LYS 61 HA 0.02 -0.01 0.34 -0.75 4.32 3.92 1ibeA1 LYS 61 HB2 -0.13 0.14 0.13 -0.04 1.87 1.97 1ibeA1 LYS 61 HB3 0.02 -0.04 -0.03 -0.04 1.79 1.70 1ibeA1 LYS 61 HG2 0.05 -0.06 0.03 -0.04 1.46 1.44 1ibeA1 LYS 61 HG3 0.07 0.26 0.14 -0.04 1.46 1.89 1ibeA1 LYS 61 HD2 0.17 0.01 0.00 -0.04 1.69 1.83 1ibeA1 LYS 61 HD3 0.10 -0.03 -0.00 -0.04 1.68 1.71 1ibeA1 LYS 61 HE2 0.26 -0.00 -0.06 -0.04 2.99 3.14 1ibeA1 LYS 61 HE3 0.17 -0.01 -0.03 -0.04 2.99 3.08 1ibeA1 VAL 62 H -0.17 0.66 -0.08 -0.55 8.24 8.10 1ibeA1 VAL 62 HA -0.02 0.02 0.53 -0.75 4.13 3.90 1ibeA1 VAL 62 HB -0.06 0.08 0.16 -0.04 2.12 2.25 1ibeA1 VAL 62 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.83 1ibeA1 VAL 62 HG23 -0.23 0.04 0.02 -0.04 0.95 0.73 1ibeA1 GLY 63 H 0.04 0.64 -0.15 -0.55 8.43 8.41 1ibeA1 GLY 63 HA2 0.25 0.00 0.28 -0.51 4.01 4.03 1ibeA1 GLY 63 HA3 0.12 0.01 0.01 -0.51 4.01 3.64 1ibeA1 ASP 64 H 0.06 0.77 -0.05 -0.55 8.40 8.63 1ibeA1 ASP 64 HA 0.11 -0.02 0.43 -0.75 4.63 4.39 1ibeA1 ASP 64 HB2 0.04 0.13 0.13 -0.04 2.71 2.97 1ibeA1 ASP 64 HB3 0.04 -0.05 -0.03 -0.04 2.70 2.62 1ibeA1 ALA 65 H 0.04 0.59 -0.18 -0.55 8.40 8.29 1ibeA1 ALA 65 HA 0.01 0.02 0.54 -0.75 4.34 4.16 1ibeA1 ALA 65 HB3 0.01 0.03 0.09 -0.04 1.41 1.49 1ibeA1 LEU 66 H 0.05 0.55 -0.13 -0.55 8.37 8.29 1ibeA1 LEU 66 HA -0.09 -0.00 0.50 -0.75 4.35 4.01 1ibeA1 LEU 66 HB2 0.18 0.18 0.18 -0.04 1.64 2.14 1ibeA1 LEU 66 HB3 -0.37 -0.06 -0.01 -0.04 1.64 1.16 1ibeA1 LEU 66 HG 0.01 0.15 0.00 -0.04 1.64 1.76 1ibeA1 LEU 66 HD13 0.19 -0.02 -0.08 -0.04 0.93 0.98 1ibeA1 LEU 66 HD23 -0.19 -0.02 -0.04 -0.04 0.89 0.60 1ibeA1 THR 67 H 0.11 0.48 -0.12 -0.55 8.28 8.20 1ibeA1 THR 67 HA -0.14 0.00 0.40 -0.75 4.39 3.90 1ibeA1 THR 67 HB 0.16 0.10 0.19 -0.04 4.32 4.73 1ibeA1 THR 67 HG23 0.18 -0.01 -0.07 -0.04 1.22 1.28 1ibeA1 LEU 68 H 0.04 0.68 -0.07 -0.55 8.37 8.48 1ibeA1 LEU 68 HA 0.09 0.00 0.37 -0.75 4.35 4.05 1ibeA1 LEU 68 HB2 0.02 -0.02 0.11 -0.04 1.64 1.71 1ibeA1 LEU 68 HB3 -0.00 0.14 0.17 -0.04 1.64 1.90 1ibeA1 LEU 68 HG -0.07 -0.07 -0.38 -0.04 1.64 1.08 1ibeA1 LEU 68 HD13 -0.10 -0.02 0.01 -0.04 0.93 0.79 1ibeA1 LEU 68 HD23 -0.11 -0.01 -0.12 -0.04 0.89 0.61 1ibeA1 ALA 69 H -0.00 0.56 -0.20 -0.55 8.40 8.21 1ibeA1 ALA 69 HA 0.06 -0.01 0.36 -0.75 4.34 4.00 1ibeA1 ALA 69 HB3 0.07 0.03 0.06 -0.04 1.41 1.52 1ibeA1 VAL 70 H -0.13 0.66 -0.16 -0.55 8.24 8.05 1ibeA1 VAL 70 HA -0.30 -0.06 0.33 -0.75 4.13 3.34 1ibeA1 VAL 70 HB -0.35 0.19 0.15 -0.04 2.12 2.07 1ibeA1 VAL 70 HG13 -0.13 -0.03 -0.10 -0.04 0.97 0.67 1ibeA1 VAL 70 HG23 -1.15 0.04 -0.01 -0.04 0.95 -0.22 1ibeA1 GLY 71 H 0.02 0.40 -0.34 -0.55 8.43 7.96 1ibeA1 GLY 71 HA2 -0.07 -0.01 0.44 -0.51 4.01 3.86 1ibeA1 GLY 71 HA3 -0.02 0.00 0.30 -0.51 4.01 3.79 1ibeA1 HIS 72 H 0.14 0.51 -0.43 -0.55 8.41 8.09 1ibeA1 HIS 72 HA -0.01 0.17 1.00 -0.75 4.63 5.04 1ibeA1 HIS 72 HB2 -0.01 0.06 0.07 -0.04 3.26 3.34 1ibeA1 HIS 72 HB3 -0.01 -0.11 0.13 -0.04 3.20 3.18 1ibeA1 HIS 72 HD2 -0.00 -0.06 0.01 -0.04 6.97 6.86 1ibeA1 HIS 72 HE1 0.00 -0.03 -0.05 -0.04 7.75 7.63 1ibeA1 LEU 73 H -0.01 0.30 -0.13 -0.55 8.37 7.99 1ibeA1 LEU 73 HA 0.06 0.08 0.28 -0.75 4.35 4.02 1ibeA1 LEU 73 HB2 -0.02 -0.02 0.06 -0.04 1.64 1.63 1ibeA1 LEU 73 HB3 0.01 -0.05 0.04 -0.04 1.64 1.60 1ibeA1 LEU 73 HG -0.05 0.26 0.11 -0.04 1.64 1.92 1ibeA1 LEU 73 HD13 -0.13 -0.04 0.06 -0.04 0.93 0.78 1ibeA1 LEU 73 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.78 1ibeA1 ASP 74 H 0.01 0.10 -0.34 -0.55 8.40 7.62 1ibeA1 ASP 74 HA 0.01 0.08 0.40 -0.75 4.63 4.36 1ibeA1 ASP 74 HB2 0.00 0.02 -0.02 -0.04 2.71 2.68 1ibeA1 ASP 74 HB3 0.00 0.01 0.06 -0.04 2.70 2.73 1ibeA1 ASP 75 H 0.07 0.54 -0.51 -0.55 8.40 7.95 1ibeA1 ASP 75 HA 0.02 0.11 0.73 -0.75 4.63 4.74 1ibeA1 ASP 75 HB2 0.04 0.07 -0.29 -0.04 2.71 2.49 1ibeA1 ASP 75 HB3 0.10 0.02 0.07 -0.04 2.70 2.85 1ibeA1 LEU 76 H 0.02 0.22 -0.02 -0.55 8.37 8.05 1ibeA1 LEU 76 HA 0.01 0.11 0.62 -0.75 4.35 4.34 1ibeA1 LEU 76 HB2 -0.01 0.02 0.09 -0.04 1.64 1.70 1ibeA1 LEU 76 HB3 -0.04 -0.03 -0.04 -0.04 1.64 1.50 1ibeA1 LEU 76 HG 0.05 0.08 -0.00 -0.04 1.64 1.73 1ibeA1 LEU 76 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.79 1ibeA1 LEU 76 HD23 0.06 0.02 -0.09 -0.04 0.89 0.85 1ibeA1 PRO 77 HA -0.05 0.09 0.34 -0.51 4.44 4.31 1ibeA1 PRO 77 HB2 -0.02 0.02 0.01 -0.04 2.28 2.25 1ibeA1 PRO 77 HB3 -0.03 0.08 0.06 -0.04 2.02 2.08 1ibeA1 PRO 77 HG2 -0.02 0.08 0.05 -0.04 2.03 2.10 1ibeA1 PRO 77 HG3 -0.03 0.08 0.05 -0.04 2.03 2.08 1ibeA1 PRO 77 HD2 -0.00 0.04 0.01 -0.04 3.68 3.69 1ibeA1 PRO 77 HD3 -0.01 0.09 0.15 -0.04 3.65 3.84 1ibeA1 GLY 78 H -0.01 0.13 -0.29 -0.55 8.43 7.71 1ibeA1 GLY 78 HA2 -0.03 0.09 0.58 -0.51 4.01 4.14 1ibeA1 GLY 78 HA3 -0.02 0.05 0.27 -0.51 4.01 3.80 1ibeA1 ALA 79 H -0.07 0.42 -0.05 -0.55 8.40 8.15 1ibeA1 ALA 79 HA -0.20 0.03 0.42 -0.75 4.34 3.83 1ibeA1 ALA 79 HB3 -0.31 0.01 0.03 -0.04 1.41 1.10 1ibeA1 LEU 80 H -0.07 0.65 -0.18 -0.55 8.37 8.22 1ibeA1 LEU 80 HA -0.05 0.12 0.79 -0.75 4.35 4.44 1ibeA1 LEU 80 HB2 -0.08 0.11 -0.05 -0.04 1.64 1.59 1ibeA1 LEU 80 HB3 -0.08 -0.09 0.08 -0.04 1.64 1.51 1ibeA1 LEU 80 HG -0.07 0.06 -0.07 -0.04 1.64 1.53 1ibeA1 LEU 80 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.74 1ibeA1 LEU 80 HD23 -0.06 0.03 -0.10 -0.04 0.89 0.72 1ibeA1 SER 81 H -0.05 0.33 -0.32 -0.55 8.46 7.88 1ibeA1 SER 81 HA -0.04 0.08 0.33 -0.75 4.49 4.11 1ibeA1 SER 81 HB2 -0.03 0.20 0.24 -0.04 3.95 4.32 1ibeA1 SER 81 HB3 -0.02 -0.06 -0.00 -0.04 3.93 3.81 1ibeA1 ASP 82 H -0.02 0.18 -0.25 -0.55 8.40 7.76 1ibeA1 ASP 82 HA 0.00 0.06 0.42 -0.75 4.63 4.36 1ibeA1 ASP 82 HB2 -0.00 0.05 0.05 -0.04 2.71 2.76 1ibeA1 ASP 82 HB3 0.01 0.00 0.04 -0.04 2.70 2.72 1ibeA1 LEU 83 H 0.00 0.25 -0.29 -0.55 8.37 7.78 1ibeA1 LEU 83 HA 0.13 -0.00 0.56 -0.75 4.35 4.28 1ibeA1 LEU 83 HB2 0.01 0.04 0.15 -0.04 1.64 1.80 1ibeA1 LEU 83 HB3 0.02 0.04 0.04 -0.04 1.64 1.70 1ibeA1 LEU 83 HG 0.12 0.00 0.03 -0.04 1.64 1.75 1ibeA1 LEU 83 HD13 0.11 -0.01 -0.03 -0.04 0.93 0.95 1ibeA1 LEU 83 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 1ibeA1 SER 84 H -0.03 0.42 -0.21 -0.55 8.46 8.10 1ibeA1 SER 84 HA -0.11 0.11 0.37 -0.75 4.49 4.11 1ibeA1 SER 84 HB2 -0.10 0.01 0.00 -0.04 3.95 3.82 1ibeA1 SER 84 HB3 -0.15 -0.09 0.10 -0.04 3.93 3.74 1ibeA1 ASN 85 H -0.04 0.33 -0.20 -0.55 8.53 8.06 1ibeA1 ASN 85 HA -0.26 0.05 0.44 -0.75 4.76 4.24 1ibeA1 ASN 85 HB2 0.02 0.09 0.17 -0.04 2.88 3.11 1ibeA1 ASN 85 HB3 0.11 -0.04 0.05 -0.04 2.79 2.87 1ibeA1 ASN 85 HD21 0.03 -0.02 -0.02 -0.04 7.03 6.97 1ibeA1 ASN 85 HD22 0.02 -0.03 0.04 -0.04 7.74 7.73 1ibeA1 LEU 86 H -0.01 0.40 -0.08 -0.55 8.37 8.13 1ibeA1 LEU 86 HA -0.05 -0.05 0.40 -0.75 4.35 3.90 1ibeA1 LEU 86 HB2 -0.03 0.02 0.15 -0.04 1.64 1.74 1ibeA1 LEU 86 HB3 -0.02 0.13 0.21 -0.04 1.64 1.92 1ibeA1 LEU 86 HG -0.40 0.02 -0.23 -0.04 1.64 1.00 1ibeA1 LEU 86 HD13 -0.08 -0.02 0.02 -0.04 0.93 0.81 1ibeA1 LEU 86 HD23 -0.07 -0.00 -0.01 -0.04 0.89 0.77 1ibeA1 HIS 87 H 0.10 0.59 -0.10 -0.55 8.41 8.46 1ibeA1 HIS 87 HA -0.01 -0.03 0.42 -0.75 4.63 4.25 1ibeA1 HIS 87 HB2 -0.07 0.23 0.20 -0.04 3.26 3.59 1ibeA1 HIS 87 HB3 0.14 -0.04 0.03 -0.04 3.20 3.29 1ibeA1 HIS 87 HD2 0.05 -0.02 -0.03 -0.04 6.97 6.92 1ibeA1 HIS 87 HE1 0.06 -0.06 0.01 -0.04 7.75 7.72 1ibeA1 ALA 88 H -0.25 0.53 -0.10 -0.55 8.40 8.03 1ibeA1 ALA 88 HA -0.76 0.04 0.53 -0.75 4.34 3.39 1ibeA1 ALA 88 HB3 -0.68 -0.01 -0.07 -0.04 1.41 0.61 1ibeA1 HIS 89 H -0.38 0.51 0.10 -0.55 8.41 8.10 1ibeA1 HIS 89 HA 0.03 0.14 0.60 -0.75 4.63 4.64 1ibeA1 HIS 89 HB2 -0.01 -0.04 0.14 -0.04 3.26 3.31 1ibeA1 HIS 89 HB3 0.00 -0.03 0.04 -0.04 3.20 3.17 1ibeA1 HIS 89 HD2 -0.02 -0.08 0.07 -0.04 6.97 6.89 1ibeA1 HIS 89 HE1 0.00 0.30 0.06 -0.04 7.75 8.07 1ibeA1 LYS 90 H 0.04 0.22 0.09 -0.55 8.42 8.21 1ibeA1 LYS 90 HA 0.03 0.05 0.44 -0.75 4.32 4.09 1ibeA1 LYS 90 HB2 0.01 -0.08 0.08 -0.04 1.87 1.84 1ibeA1 LYS 90 HB3 -0.03 0.03 0.26 -0.04 1.79 2.01 1ibeA1 LYS 90 HG2 -0.04 0.07 -0.24 -0.04 1.46 1.21 1ibeA1 LYS 90 HG3 -0.02 -0.01 -0.02 -0.04 1.46 1.37 1ibeA1 LYS 90 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.59 1ibeA1 LYS 90 HD3 -0.04 -0.04 -0.00 -0.04 1.68 1.56 1ibeA1 LYS 90 HE2 -0.05 0.05 -0.06 -0.04 2.99 2.88 1ibeA1 LYS 90 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1ibeA1 LEU 91 H -0.05 0.86 0.17 -0.55 8.37 8.81 1ibeA1 LEU 91 HA 0.02 0.08 0.61 -0.75 4.35 4.30 1ibeA1 LEU 91 HB2 -0.09 0.03 0.14 -0.04 1.64 1.68 1ibeA1 LEU 91 HB3 -0.03 -0.05 0.04 -0.04 1.64 1.56 1ibeA1 LEU 91 HG -0.14 -0.04 -0.05 -0.04 1.64 1.38 1ibeA1 LEU 91 HD13 -0.35 -0.03 -0.08 -0.04 0.93 0.43 1ibeA1 LEU 91 HD23 -0.08 0.02 -0.04 -0.04 0.89 0.74 1ibeA1 ARG 92 H 0.09 0.21 -0.42 -0.55 8.46 7.79 1ibeA1 ARG 92 HA 0.34 0.12 0.31 -0.75 4.34 4.35 1ibeA1 ARG 92 HB2 0.13 0.11 -0.28 -0.04 1.90 1.82 1ibeA1 ARG 92 HB3 0.16 -0.15 0.20 -0.04 1.80 1.97 1ibeA1 ARG 92 HG2 0.19 -0.11 0.05 -0.04 1.67 1.76 1ibeA1 ARG 92 HG3 0.17 0.28 -0.03 -0.04 1.67 2.05 1ibeA1 ARG 92 HD2 0.07 0.02 -0.08 -0.04 3.22 3.19 1ibeA1 ARG 92 HD3 0.07 -0.13 0.00 -0.04 3.22 3.12 1ibeA1 VAL 93 H 0.21 0.44 -0.07 -0.55 8.24 8.27 1ibeA1 VAL 93 HA 0.11 0.07 0.54 -0.75 4.13 4.10 1ibeA1 VAL 93 HB 0.25 -0.01 0.02 -0.04 2.12 2.33 1ibeA1 VAL 93 HG13 -0.53 0.01 -0.15 -0.04 0.97 0.25 1ibeA1 VAL 93 HG23 -0.15 0.01 -0.06 -0.04 0.95 0.71 1ibeA1 ASP 94 H 0.26 0.17 0.18 -0.55 8.40 8.47 1ibeA1 ASP 94 HA 0.09 0.13 0.52 -0.75 4.63 4.62 1ibeA1 ASP 94 HB2 0.17 0.14 0.18 -0.04 2.71 3.15 1ibeA1 ASP 94 HB3 0.15 -0.08 0.17 -0.04 2.70 2.89 1ibeA1 PRO 95 HA 0.45 0.11 0.38 -0.51 4.44 4.87 1ibeA1 PRO 95 HB2 0.06 -0.02 0.05 -0.04 2.28 2.33 1ibeA1 PRO 95 HB3 0.08 0.07 0.11 -0.04 2.02 2.24 1ibeA1 PRO 95 HG2 -0.04 0.01 0.12 -0.04 2.03 2.08 1ibeA1 PRO 95 HG3 0.13 0.13 0.14 -0.04 2.03 2.40 1ibeA1 PRO 95 HD2 -0.00 0.02 0.26 -0.04 3.68 3.93 1ibeA1 PRO 95 HD3 0.04 0.40 0.32 -0.04 3.65 4.36 1ibeA1 VAL 96 H 0.08 0.14 -0.34 -0.55 8.24 7.56 1ibeA1 VAL 96 HA 0.04 0.06 0.12 -0.75 4.13 3.59 1ibeA1 VAL 96 HB 0.03 0.00 -0.07 -0.04 2.12 2.04 1ibeA1 VAL 96 HG13 -0.01 -0.00 0.00 -0.04 0.97 0.92 1ibeA1 VAL 96 HG23 0.03 0.00 0.02 -0.04 0.95 0.96 1ibeA1 ASN 97 H 0.04 0.50 -0.47 -0.55 8.53 8.06 1ibeA1 ASN 97 HA -0.09 -0.01 0.40 -0.75 4.76 4.31 1ibeA1 ASN 97 HB2 -0.27 0.21 0.00 -0.04 2.88 2.78 1ibeA1 ASN 97 HB3 -0.23 -0.04 0.01 -0.04 2.79 2.49 1ibeA1 ASN 97 HD21 0.26 -0.01 0.02 -0.04 7.03 7.25 1ibeA1 ASN 97 HD22 -0.15 0.06 0.05 -0.04 7.74 7.66 1ibeA1 PHE 98 H 0.19 0.46 -0.19 -0.55 8.34 8.24 1ibeA1 PHE 98 HA -0.07 0.05 0.47 -0.75 4.62 4.32 1ibeA1 PHE 98 HB2 -0.05 0.14 0.10 -0.04 3.15 3.30 1ibeA1 PHE 98 HB3 -0.08 -0.04 0.02 -0.04 3.06 2.92 1ibeA1 PHE 98 HD2 -0.08 -0.00 0.01 -0.04 7.28 7.17 1ibeA1 PHE 98 HE2 -0.17 0.06 -0.16 -0.04 7.38 7.07 1ibeA1 PHE 98 HZ -0.10 0.02 -0.10 -0.04 7.32 7.10 1ibeA1 LYS 99 H 0.07 0.33 -0.20 -0.55 8.42 8.07 1ibeA1 LYS 99 HA 0.02 0.02 0.37 -0.75 4.32 3.99 1ibeA1 LYS 99 HB2 -0.03 0.31 0.18 -0.04 1.87 2.28 1ibeA1 LYS 99 HB3 -0.03 -0.04 -0.00 -0.04 1.79 1.68 1ibeA1 LYS 99 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 1ibeA1 LYS 99 HG3 0.04 -0.01 0.02 -0.04 1.46 1.47 1ibeA1 LYS 99 HD2 0.02 -0.00 -0.05 -0.04 1.69 1.62 1ibeA1 LYS 99 HD3 0.00 0.03 0.05 -0.04 1.68 1.72 1ibeA1 LYS 99 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1ibeA1 LYS 99 HE3 0.01 0.00 -0.02 -0.04 2.99 2.93 1ibeA1 LEU 100 H -0.13 0.32 -0.18 -0.55 8.37 7.82 1ibeA1 LEU 100 HA -0.37 0.03 0.36 -0.75 4.35 3.62 1ibeA1 LEU 100 HB2 -0.25 0.14 0.11 -0.04 1.64 1.61 1ibeA1 LEU 100 HB3 -0.75 0.00 -0.01 -0.04 1.64 0.84 1ibeA1 LEU 100 HG -0.22 0.16 0.05 -0.04 1.64 1.58 1ibeA1 LEU 100 HD13 -0.17 -0.01 -0.02 -0.04 0.93 0.70 1ibeA1 LEU 100 HD23 -0.76 -0.01 -0.04 -0.04 0.89 0.04 1ibeA1 LEU 101 H -0.13 0.52 -0.13 -0.55 8.37 8.08 1ibeA1 LEU 101 HA -0.08 0.05 0.49 -0.75 4.35 4.05 1ibeA1 LEU 101 HB2 -0.14 0.06 0.09 -0.04 1.64 1.60 1ibeA1 LEU 101 HB3 -0.09 0.09 0.10 -0.04 1.64 1.70 1ibeA1 LEU 101 HG -0.04 -0.02 -0.21 -0.04 1.64 1.33 1ibeA1 LEU 101 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.73 1ibeA1 LEU 101 HD23 -0.06 0.00 -0.05 -0.04 0.89 0.74 1ibeA1 SER 102 H -0.01 0.65 -0.18 -0.55 8.46 8.37 1ibeA1 SER 102 HA 0.02 -0.01 0.36 -0.75 4.49 4.12 1ibeA1 SER 102 HB2 0.04 0.11 0.14 -0.04 3.95 4.20 1ibeA1 SER 102 HB3 0.05 -0.06 -0.03 -0.04 3.93 3.85 1ibeA1 HIS 103 H 0.08 0.61 -0.17 -0.55 8.41 8.39 1ibeA1 HIS 103 HA 0.03 -0.03 0.40 -0.75 4.63 4.28 1ibeA1 HIS 103 HB2 -0.02 0.01 0.11 -0.04 3.26 3.33 1ibeA1 HIS 103 HB3 -0.08 0.17 0.18 -0.04 3.20 3.43 1ibeA1 HIS 103 HD2 0.06 -0.03 0.02 -0.04 6.97 6.98 1ibeA1 HIS 103 HE1 0.14 0.01 -0.06 -0.04 7.75 7.80 1ibeA1 CYS 104 H -0.02 0.47 -0.23 -0.55 8.50 8.17 1ibeA1 CYS 104 HA -0.17 0.00 0.34 -0.75 4.58 4.00 1ibeA1 CYS 104 HB2 -0.02 0.07 0.12 -0.04 2.97 3.10 1ibeA1 CYS 104 HB3 -0.02 -0.01 0.08 -0.04 2.97 2.98 1ibeA1 LEU 105 H -0.03 0.54 -0.25 -0.55 8.37 8.09 1ibeA1 LEU 105 HA 0.00 0.03 0.54 -0.75 4.35 4.16 1ibeA1 LEU 105 HB2 0.03 0.25 0.16 -0.04 1.64 2.04 1ibeA1 LEU 105 HB3 0.08 0.04 0.06 -0.04 1.64 1.78 1ibeA1 LEU 105 HG 0.23 -0.04 -0.06 -0.04 1.64 1.73 1ibeA1 LEU 105 HD13 0.13 -0.02 -0.05 -0.04 0.93 0.95 1ibeA1 LEU 105 HD23 0.07 0.00 -0.08 -0.04 0.89 0.84 1ibeA1 LEU 106 H -0.04 0.64 -0.06 -0.55 8.37 8.37 1ibeA1 LEU 106 HA -0.03 -0.00 0.35 -0.75 4.35 3.91 1ibeA1 LEU 106 HB2 -0.07 0.14 0.17 -0.04 1.64 1.84 1ibeA1 LEU 106 HB3 -0.05 -0.05 0.03 -0.04 1.64 1.53 1ibeA1 LEU 106 HG 0.11 0.15 0.01 -0.04 1.64 1.87 1ibeA1 LEU 106 HD13 0.21 -0.02 -0.06 -0.04 0.93 1.02 1ibeA1 LEU 106 HD23 0.29 -0.03 -0.09 -0.04 0.89 1.02 1ibeA1 SER 107 H -0.26 0.54 -0.22 -0.55 8.46 7.97 1ibeA1 SER 107 HA -0.30 -0.00 0.22 -0.75 4.49 3.65 1ibeA1 SER 107 HB2 -0.20 0.11 0.05 -0.04 3.95 3.87 1ibeA1 SER 107 HB3 -0.18 -0.05 -0.03 -0.04 3.93 3.63 1ibeA1 THR 108 H -0.17 0.38 -0.37 -0.55 8.28 7.57 1ibeA1 THR 108 HA -0.16 0.01 0.50 -0.75 4.39 3.99 1ibeA1 THR 108 HB -0.10 0.09 0.15 -0.04 4.32 4.42 1ibeA1 THR 108 HG23 -0.14 -0.00 -0.04 -0.04 1.22 0.99 1ibeA1 LEU 109 H -0.26 0.57 -0.13 -0.55 8.37 8.00 1ibeA1 LEU 109 HA -0.40 -0.01 0.40 -0.75 4.35 3.58 1ibeA1 LEU 109 HB2 -0.26 0.11 0.12 -0.04 1.64 1.58 1ibeA1 LEU 109 HB3 -0.04 -0.06 -0.04 -0.04 1.64 1.47 1ibeA1 LEU 109 HG -0.02 0.14 0.00 -0.04 1.64 1.72 1ibeA1 LEU 109 HD13 0.29 -0.03 -0.11 -0.04 0.93 1.05 1ibeA1 LEU 109 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.69 1ibeA1 ALA 110 H -0.70 0.64 -0.14 -0.55 8.40 7.66 1ibeA1 ALA 110 HA -0.62 0.01 0.26 -0.75 4.34 3.23 1ibeA1 ALA 110 HB3 -0.60 0.02 0.05 -0.04 1.41 0.85 1ibeA1 VAL 111 H -0.33 0.42 -0.28 -0.55 8.24 7.50 1ibeA1 VAL 111 HA -0.25 -0.01 0.38 -0.75 4.13 3.50 1ibeA1 VAL 111 HB -0.43 0.18 0.16 -0.04 2.12 1.98 1ibeA1 VAL 111 HG13 -0.61 -0.03 -0.15 -0.04 0.97 0.14 1ibeA1 VAL 111 HG23 -0.21 0.04 0.05 -0.04 0.95 0.79 1ibeA1 HIS 112 H -0.33 0.37 -0.21 -0.55 8.41 7.70 1ibeA1 HIS 112 HA -0.15 0.09 0.66 -0.75 4.63 4.47 1ibeA1 HIS 112 HB2 -0.76 0.05 0.08 -0.04 3.26 2.60 1ibeA1 HIS 112 HB3 -0.17 -0.06 0.03 -0.04 3.20 2.96 1ibeA1 HIS 112 HD2 -0.64 0.25 0.04 -0.04 6.97 6.58 1ibeA1 HIS 112 HE1 0.00 -0.04 -0.03 -0.04 7.75 7.64 1ibeA1 LEU 113 H -0.13 0.60 -0.18 -0.55 8.37 8.12 1ibeA1 LEU 113 HA 0.01 0.14 0.86 -0.75 4.35 4.60 1ibeA1 LEU 113 HB2 0.02 0.13 0.09 -0.04 1.64 1.84 1ibeA1 LEU 113 HB3 0.06 -0.18 0.14 -0.04 1.64 1.62 1ibeA1 LEU 113 HG 0.01 -0.04 -0.35 -0.04 1.64 1.21 1ibeA1 LEU 113 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.81 1ibeA1 LEU 113 HD23 0.05 0.05 -0.06 -0.04 0.89 0.89 1ibeA1 PRO 114 HA 0.03 0.13 0.46 -0.51 4.44 4.56 1ibeA1 PRO 114 HB2 -0.00 -0.04 -0.07 -0.04 2.28 2.13 1ibeA1 PRO 114 HB3 -0.04 0.15 0.10 -0.04 2.02 2.20 1ibeA1 PRO 114 HG2 -0.01 -0.09 0.03 -0.04 2.03 1.91 1ibeA1 PRO 114 HG3 -0.05 0.10 0.01 -0.04 2.03 2.06 1ibeA1 PRO 114 HD2 -0.03 0.15 -0.12 -0.04 3.68 3.64 1ibeA1 PRO 114 HD3 -0.09 0.31 -0.54 -0.04 3.65 3.29 1ibeA1 ASN 115 H 0.02 0.12 -0.26 -0.55 8.53 7.87 1ibeA1 ASN 115 HA 0.03 0.14 0.54 -0.75 4.76 4.72 1ibeA1 ASN 115 HB2 0.02 -0.00 0.01 -0.04 2.88 2.87 1ibeA1 ASN 115 HB3 0.02 0.00 0.00 -0.04 2.79 2.77 1ibeA1 ASN 115 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 1ibeA1 ASN 115 HD22 0.01 0.02 0.01 -0.04 7.74 7.73 1ibeA1 ASP 116 H 0.06 0.11 -0.27 -0.55 8.40 7.75 1ibeA1 ASP 116 HA 0.04 0.09 0.64 -0.75 4.63 4.65 1ibeA1 ASP 116 HB2 0.08 0.10 0.06 -0.04 2.71 2.91 1ibeA1 ASP 116 HB3 0.06 -0.02 0.08 -0.04 2.70 2.77 1ibeA1 PHE 117 H 0.19 0.34 -0.34 -0.55 8.34 7.98 1ibeA1 PHE 117 HA 0.02 -0.02 0.45 -0.75 4.62 4.32 1ibeA1 PHE 117 HB2 -0.03 0.14 -0.06 -0.04 3.15 3.16 1ibeA1 PHE 117 HB3 -0.03 0.05 0.14 -0.04 3.06 3.17 1ibeA1 PHE 117 HD2 -0.03 0.02 -0.07 -0.04 7.28 7.16 1ibeA1 PHE 117 HE2 -0.20 -0.02 -0.06 -0.04 7.38 7.06 1ibeA1 PHE 117 HZ -0.63 -0.03 -0.03 -0.04 7.32 6.60 1ibeA1 THR 118 H -0.07 0.38 -0.02 -0.55 8.28 8.02 1ibeA1 THR 118 HA -0.01 0.22 0.43 -0.75 4.39 4.27 1ibeA1 THR 118 HB -0.02 -0.02 0.11 -0.04 4.32 4.35 1ibeA1 THR 118 HG23 0.00 0.05 -0.07 -0.04 1.22 1.16 1ibeA1 PRO 119 HA -0.04 0.12 0.39 -0.51 4.44 4.39 1ibeA1 PRO 119 HB2 -0.03 0.00 0.08 -0.04 2.28 2.29 1ibeA1 PRO 119 HB3 -0.03 0.06 0.09 -0.04 2.02 2.10 1ibeA1 PRO 119 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 1ibeA1 PRO 119 HG3 0.02 0.11 0.09 -0.04 2.03 2.21 1ibeA1 PRO 119 HD2 -0.01 0.08 0.22 -0.04 3.68 3.92 1ibeA1 PRO 119 HD3 0.00 0.25 0.24 -0.04 3.65 4.10 1ibeA1 ALA 120 H -0.05 0.14 -0.11 -0.55 8.40 7.83 1ibeA1 ALA 120 HA -0.05 0.09 0.35 -0.75 4.34 3.98 1ibeA1 ALA 120 HB3 -0.03 0.02 0.03 -0.04 1.41 1.40 1ibeA1 VAL 121 H -0.08 0.09 -0.24 -0.55 8.24 7.46 1ibeA1 VAL 121 HA -0.03 0.02 0.48 -0.75 4.13 3.84 1ibeA1 VAL 121 HB -0.13 0.01 0.21 -0.04 2.12 2.17 1ibeA1 VAL 121 HG13 -0.04 0.04 -0.08 -0.04 0.97 0.85 1ibeA1 VAL 121 HG23 -0.01 0.01 0.07 -0.04 0.95 0.98 1ibeA1 HIS 122 H -0.30 0.80 -0.08 -0.55 8.41 8.29 1ibeA1 HIS 122 HA -0.39 -0.01 0.39 -0.75 4.63 3.86 1ibeA1 HIS 122 HB2 -1.02 0.09 -0.05 -0.04 3.26 2.24 1ibeA1 HIS 122 HB3 -0.27 0.09 0.10 -0.04 3.20 3.08 1ibeA1 HIS 122 HD2 0.10 -0.11 -0.08 -0.04 6.97 6.84 1ibeA1 HIS 122 HE1 0.15 0.00 -0.05 -0.04 7.75 7.81 1ibeA1 ALA 123 H -0.08 0.57 -0.18 -0.55 8.40 8.15 1ibeA1 ALA 123 HA -0.06 0.01 0.40 -0.75 4.34 3.93 1ibeA1 ALA 123 HB3 -0.07 0.03 0.09 -0.04 1.41 1.42 1ibeA1 SER 124 H 0.00 0.42 -0.14 -0.55 8.46 8.20 1ibeA1 SER 124 HA 0.04 0.02 0.51 -0.75 4.49 4.31 1ibeA1 SER 124 HB2 0.02 0.08 0.17 -0.04 3.95 4.18 1ibeA1 SER 124 HB3 0.02 0.01 0.09 -0.04 3.93 4.01 1ibeA1 LEU 125 H 0.09 0.68 -0.05 -0.55 8.37 8.55 1ibeA1 LEU 125 HA 0.25 -0.02 0.33 -0.75 4.35 4.15 1ibeA1 LEU 125 HB2 0.22 0.13 0.12 -0.04 1.64 2.07 1ibeA1 LEU 125 HB3 0.31 -0.05 0.01 -0.04 1.64 1.86 1ibeA1 LEU 125 HG 0.14 0.05 0.01 -0.04 1.64 1.79 1ibeA1 LEU 125 HD13 0.28 -0.01 -0.11 -0.04 0.93 1.05 1ibeA1 LEU 125 HD23 0.30 -0.02 -0.01 -0.04 0.89 1.11 1ibeA1 ASP 126 H 0.16 0.58 -0.23 -0.55 8.40 8.37 1ibeA1 ASP 126 HA 0.15 -0.02 0.35 -0.75 4.63 4.35 1ibeA1 ASP 126 HB2 0.23 0.05 0.07 -0.04 2.71 3.03 1ibeA1 ASP 126 HB3 0.09 0.13 0.12 -0.04 2.70 3.00 1ibeA1 LYS 127 H 0.09 0.49 -0.20 -0.55 8.42 8.24 1ibeA1 LYS 127 HA 0.04 0.02 0.42 -0.75 4.32 4.05 1ibeA1 LYS 127 HB2 0.06 0.13 0.16 -0.04 1.87 2.18 1ibeA1 LYS 127 HB3 0.05 -0.10 -0.12 -0.04 1.79 1.58 1ibeA1 LYS 127 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 1ibeA1 LYS 127 HG3 0.03 -0.00 0.05 -0.04 1.46 1.50 1ibeA1 LYS 127 HD2 0.02 -0.06 -0.01 -0.04 1.69 1.60 1ibeA1 LYS 127 HD3 0.02 0.17 -0.00 -0.04 1.68 1.82 1ibeA1 LYS 127 HE2 -0.00 -0.08 -0.03 -0.04 2.99 2.84 1ibeA1 LYS 127 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1ibeA1 PHE 128 H 0.22 0.57 -0.14 -0.55 8.34 8.43 1ibeA1 PHE 128 HA -0.02 -0.01 0.43 -0.75 4.62 4.27 1ibeA1 PHE 128 HB2 -0.01 -0.01 0.06 -0.04 3.15 3.15 1ibeA1 PHE 128 HB3 0.01 0.14 0.18 -0.04 3.06 3.35 1ibeA1 PHE 128 HD2 -0.05 0.00 -0.03 -0.04 7.28 7.16 1ibeA1 PHE 128 HE2 -0.36 -0.00 -0.15 -0.04 7.38 6.82 1ibeA1 PHE 128 HZ -0.46 0.12 -0.02 -0.04 7.32 6.92 1ibeA1 LEU 129 H 0.06 0.69 -0.00 -0.55 8.37 8.57 1ibeA1 LEU 129 HA -0.41 -0.02 0.49 -0.75 4.35 3.66 1ibeA1 LEU 129 HB2 0.03 0.11 0.13 -0.04 1.64 1.87 1ibeA1 LEU 129 HB3 -0.04 -0.06 0.05 -0.04 1.64 1.55 1ibeA1 LEU 129 HG 0.08 0.04 0.05 -0.04 1.64 1.77 1ibeA1 LEU 129 HD13 0.13 -0.02 -0.02 -0.04 0.93 0.98 1ibeA1 LEU 129 HD23 -0.14 -0.02 -0.02 -0.04 0.89 0.68 1ibeA1 SER 130 H -0.01 0.62 -0.23 -0.55 8.46 8.29 1ibeA1 SER 130 HA -0.04 -0.01 0.42 -0.75 4.49 4.11 1ibeA1 SER 130 HB2 0.00 0.13 0.17 -0.04 3.95 4.21 1ibeA1 SER 130 HB3 -0.02 -0.06 -0.10 -0.04 3.93 3.71 1ibeA1 SER 131 H -0.06 0.54 -0.12 -0.55 8.46 8.27 1ibeA1 SER 131 HA -0.06 0.02 0.50 -0.75 4.49 4.20 1ibeA1 SER 131 HB2 -0.03 0.14 0.20 -0.04 3.95 4.23 1ibeA1 SER 131 HB3 -0.02 -0.07 -0.01 -0.04 3.93 3.79 1ibeA1 VAL 132 H -0.27 0.66 -0.05 -0.55 8.24 8.02 1ibeA1 VAL 132 HA -0.19 -0.00 0.45 -0.75 4.13 3.63 1ibeA1 VAL 132 HB -0.39 0.10 0.16 -0.04 2.12 1.94 1ibeA1 VAL 132 HG13 -0.21 -0.01 -0.15 -0.04 0.97 0.56 1ibeA1 VAL 132 HG23 -0.64 0.02 -0.02 -0.04 0.95 0.27 1ibeA1 SER 133 H -0.16 0.68 -0.13 -0.55 8.46 8.30 1ibeA1 SER 133 HA -0.32 -0.02 0.33 -0.75 4.49 3.72 1ibeA1 SER 133 HB2 -0.08 0.13 0.13 -0.04 3.95 4.08 1ibeA1 SER 133 HB3 -0.10 -0.08 -0.04 -0.04 3.93 3.68 1ibeA1 THR 134 H -0.14 0.49 -0.25 -0.55 8.28 7.83 1ibeA1 THR 134 HA -0.14 0.02 0.40 -0.75 4.39 3.91 1ibeA1 THR 134 HB -0.09 0.13 0.14 -0.04 4.32 4.46 1ibeA1 THR 134 HG23 -0.06 -0.02 -0.10 -0.04 1.22 1.00 1ibeA1 VAL 135 H -0.15 0.53 -0.16 -0.55 8.24 7.90 1ibeA1 VAL 135 HA -0.11 0.02 0.42 -0.75 4.13 3.70 1ibeA1 VAL 135 HB -0.14 0.16 0.10 -0.04 2.12 2.20 1ibeA1 VAL 135 HG13 -0.09 -0.01 -0.24 -0.04 0.97 0.58 1ibeA1 VAL 135 HG23 -0.07 0.02 -0.03 -0.04 0.95 0.82 1ibeA1 LEU 136 H -0.29 0.49 -0.17 -0.55 8.37 7.85 1ibeA1 LEU 136 HA -0.23 -0.00 0.40 -0.75 4.35 3.77 1ibeA1 LEU 136 HB2 -0.67 0.09 0.02 -0.04 1.64 1.05 1ibeA1 LEU 136 HB3 -0.45 -0.05 0.01 -0.04 1.64 1.12 1ibeA1 LEU 136 HG -0.22 0.14 -0.05 -0.04 1.64 1.46 1ibeA1 LEU 136 HD13 -0.28 -0.02 -0.06 -0.04 0.93 0.53 1ibeA1 LEU 136 HD23 -0.14 -0.02 -0.20 -0.04 0.89 0.49 1ibeA1 THR 137 H -0.33 0.35 -0.51 -0.55 8.28 7.23 1ibeA1 THR 137 HA -0.41 0.15 0.83 -0.75 4.39 4.21 1ibeA1 THR 137 HB 0.15 -0.07 0.18 -0.04 4.32 4.54 1ibeA1 THR 137 HG23 -0.53 0.02 -0.06 -0.04 1.22 0.61 1ibeA1 SER 138 H -0.19 0.37 -0.31 -0.55 8.46 7.79 1ibeA1 SER 138 HA -0.05 0.19 0.49 -0.75 4.49 4.37 1ibeA1 SER 138 HB2 -0.06 -0.09 0.03 -0.04 3.95 3.80 1ibeA1 SER 138 HB3 -0.09 0.11 0.19 -0.04 3.93 4.10 1ibeA1 LYS 139 H -0.20 0.14 -0.22 -0.55 8.42 7.59 1ibeA1 LYS 139 HA -0.03 0.06 0.35 -0.75 4.32 3.94 1ibeA1 LYS 139 HB2 -0.34 0.11 -0.08 -0.04 1.87 1.52 1ibeA1 LYS 139 HB3 -0.49 -0.01 -0.04 -0.04 1.79 1.21 1ibeA1 LYS 139 HG2 -0.13 -0.07 -0.21 -0.04 1.46 1.00 1ibeA1 LYS 139 HG3 0.04 -0.00 -0.01 -0.04 1.46 1.45 1ibeA1 LYS 139 HD2 -0.03 0.05 -0.14 -0.04 1.69 1.53 1ibeA1 LYS 139 HD3 -0.10 -0.02 -0.08 -0.04 1.68 1.44 1ibeA1 LYS 139 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1ibeA1 LYS 139 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.91 1ibeA1 TYR 140 H -0.08 0.15 -0.74 -0.55 8.29 7.07 1ibeA1 TYR 140 HA 0.02 0.07 0.42 -0.75 4.56 4.31 1ibeA1 TYR 140 HB2 -0.03 0.43 0.18 -0.04 3.06 3.59 1ibeA1 TYR 140 HB3 -0.00 -0.05 0.14 -0.04 2.98 3.03 1ibeA1 TYR 140 HD2 -0.01 0.05 0.08 -0.04 7.15 7.23 1ibeA1 TYR 140 HE2 0.06 0.09 0.06 -0.04 6.85 7.02 1ibeA1 ARG 141 H 0.26 0.23 0.00 -0.55 8.46 8.40 1ibeA1 ARG 141 HA 0.06 0.19 0.54 -0.75 4.34 4.38 1ibeA1 ARG 141 HB2 0.02 -0.01 0.06 -0.04 1.90 1.94 1ibeA1 ARG 141 HB3 0.03 0.02 0.01 -0.04 1.80 1.82 1ibeA1 ARG 141 HG2 -0.02 0.00 -0.02 -0.04 1.67 1.59 1ibeA1 ARG 141 HG3 0.02 -0.05 0.02 -0.04 1.67 1.62 1ibeA1 ARG 141 HD2 -0.07 -0.02 0.03 -0.04 3.22 3.12 1ibeA1 ARG 141 HD3 0.01 0.04 0.06 -0.04 3.22 3.30