============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 5 1.000 12.889 82.351 33.676 -99.200 -91.000 PHE 33 1.000 10.815 95.519 46.933 -99.200 -91.000 TYR 52 0.840 14.323 72.382 32.159 -99.200 -91.000 HIS 64 0.900 23.722 83.224 45.698 -99.200 -91.000 TYR 89 0.840 28.278 74.201 46.869 -99.200 -91.000 TYR 90 0.840 21.022 70.039 48.332 -99.200 -91.000 TYR 92 0.840 22.657 75.961 54.880 -99.200 -91.000 PHE 108 1.000 17.624 73.991 49.053 -99.200 -91.000 HIS 126 0.900 29.959 65.798 52.519 -99.200 -91.000 PHE 133 1.000 18.558 63.887 53.315 -99.200 -91.000 PHE 134 1.000 15.583 67.226 46.933 -99.200 -91.000 HIS 140 0.900 24.365 62.769 42.691 -99.200 -91.000 TYR 150 0.840 43.673 68.823 33.954 -99.200 -91.000 PHE 151 1.000 44.363 65.384 38.030 -99.200 -91.000 HIS 166 0.900 39.453 59.081 59.222 -99.200 -91.000 TYR 230 0.840 49.934 67.193 39.322 -99.200 -91.000 HIS 235 0.900 30.307 70.838 44.076 -99.200 -91.000 PHE 271 1.000 42.121 78.124 38.648 -99.200 -91.000 HIS 288 0.900 11.736 70.641 27.134 -99.200 -91.000 TYR 295 0.840 24.348 57.703 25.762 -99.200 -91.000 PHE 297 1.000 24.709 58.957 34.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibsA1 ASN 8 HA 0.04 -0.03 0.10 -0.75 4.76 4.12 1ibsA1 ASN 8 HB2 0.08 0.00 0.06 -0.04 2.88 2.98 1ibsA1 ASN 8 HB3 0.10 -0.06 0.17 -0.04 2.79 2.96 1ibsA1 ASN 8 HD21 0.03 -0.00 -0.02 -0.04 7.03 7.00 1ibsA1 ASN 8 HD22 0.04 -0.02 0.02 -0.04 7.74 7.75 1ibsA1 LEU 9 H -0.02 0.22 0.10 -0.55 8.37 8.12 1ibsA1 LEU 9 HA -0.02 0.26 1.00 -0.75 4.35 4.84 1ibsA1 LEU 9 HB2 -0.63 0.02 0.00 -0.04 1.64 0.99 1ibsA1 LEU 9 HB3 -0.21 -0.02 0.07 -0.04 1.64 1.44 1ibsA1 LEU 9 HG -0.20 0.07 -0.03 -0.04 1.64 1.45 1ibsA1 LEU 9 HD13 -0.61 -0.01 -0.13 -0.04 0.93 0.13 1ibsA1 LEU 9 HD23 -0.13 -0.01 -0.42 -0.04 0.89 0.29 1ibsA1 LYS 10 H 0.08 0.60 0.31 -0.55 8.42 8.85 1ibsA1 LYS 10 HA -0.10 0.18 0.88 -0.75 4.32 4.53 1ibsA1 LYS 10 HB2 0.10 0.01 -0.02 -0.04 1.87 1.91 1ibsA1 LYS 10 HB3 -0.12 -0.07 -0.08 -0.04 1.79 1.48 1ibsA1 LYS 10 HG2 0.00 -0.03 -0.10 -0.04 1.46 1.29 1ibsA1 LYS 10 HG3 -0.09 0.05 -0.04 -0.04 1.46 1.35 1ibsA1 LYS 10 HD2 0.01 -0.06 -0.74 -0.04 1.69 0.86 1ibsA1 LYS 10 HD3 0.05 -0.00 -0.20 -0.04 1.68 1.49 1ibsA1 LYS 10 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.85 1ibsA1 LYS 10 HE3 -0.01 0.03 -0.13 -0.04 2.99 2.83 1ibsA1 ILE 11 H -0.22 0.30 0.17 -0.55 8.25 7.96 1ibsA1 ILE 11 HA 0.12 0.29 1.17 -0.75 4.18 5.00 1ibsA1 ILE 11 HB -0.07 -0.03 -0.03 -0.04 1.89 1.71 1ibsA1 ILE 11 HG12 0.03 0.04 -0.14 -0.04 1.49 1.38 1ibsA1 ILE 11 HG13 -0.06 -0.00 -0.40 -0.04 1.21 0.71 1ibsA1 ILE 11 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 1ibsA1 ILE 11 HD13 -0.09 -0.01 -0.16 -0.04 0.88 0.59 1ibsA1 PHE 12 H 0.27 0.73 0.42 -0.55 8.34 9.20 1ibsA1 PHE 12 HA 0.02 0.09 1.07 -0.75 4.62 5.05 1ibsA1 PHE 12 HB2 0.03 -0.01 0.01 -0.04 3.15 3.13 1ibsA1 PHE 12 HB3 0.02 0.05 -0.08 -0.04 3.06 3.01 1ibsA1 PHE 12 HD2 0.02 0.08 -0.19 -0.04 7.28 7.16 1ibsA1 PHE 12 HE2 0.01 0.03 -0.27 -0.04 7.38 7.12 1ibsA1 PHE 12 HZ 0.01 0.07 -0.15 -0.04 7.32 7.22 1ibsA1 SER 13 H 0.16 0.32 0.21 -0.55 8.46 8.60 1ibsA1 SER 13 HA 0.09 0.15 1.00 -0.75 4.49 4.97 1ibsA1 SER 13 HB2 0.04 -0.03 -0.04 -0.04 3.95 3.89 1ibsA1 SER 13 HB3 0.05 0.04 0.15 -0.04 3.93 4.13 1ibsA1 LEU 14 H 0.05 0.26 0.13 -0.55 8.37 8.26 1ibsA1 LEU 14 HA 0.06 0.23 0.77 -0.75 4.35 4.65 1ibsA1 LEU 14 HB2 0.04 -0.02 0.13 -0.04 1.64 1.75 1ibsA1 LEU 14 HB3 0.06 -0.12 0.20 -0.04 1.64 1.74 1ibsA1 LEU 14 HG 0.05 -0.02 -0.26 -0.04 1.64 1.38 1ibsA1 LEU 14 HD13 0.04 0.01 -0.15 -0.04 0.93 0.78 1ibsA1 LEU 14 HD23 0.02 0.03 -0.08 -0.04 0.89 0.82 1ibsA1 ASN 15 H 0.09 0.11 0.15 -0.55 8.53 8.34 1ibsA1 ASN 15 HA 0.05 0.32 0.88 -0.75 4.76 5.26 1ibsA1 ASN 15 HB2 0.17 -0.04 0.12 -0.04 2.88 3.10 1ibsA1 ASN 15 HB3 0.16 0.05 0.09 -0.04 2.79 3.04 1ibsA1 ASN 15 HD21 0.03 0.15 0.02 -0.04 7.03 7.19 1ibsA1 ASN 15 HD22 0.06 -0.04 0.01 -0.04 7.74 7.72 1ibsA1 SER 16 H -0.15 0.01 0.01 -0.55 8.46 7.78 1ibsA1 SER 16 HA -0.42 0.15 0.32 -0.75 4.49 3.79 1ibsA1 SER 16 HB2 -0.29 -0.04 0.16 -0.04 3.95 3.74 1ibsA1 SER 16 HB3 -0.82 0.17 0.26 -0.04 3.93 3.50 1ibsA1 ASN 17 H -0.04 0.09 -0.15 -0.55 8.53 7.88 1ibsA1 ASN 17 HA -0.01 0.26 0.90 -0.75 4.76 5.17 1ibsA1 ASN 17 HB2 -0.01 0.01 -0.16 -0.04 2.88 2.68 1ibsA1 ASN 17 HB3 0.01 -0.03 0.14 -0.04 2.79 2.87 1ibsA1 ASN 17 HD21 0.03 0.25 -0.17 -0.04 7.03 7.10 1ibsA1 ASN 17 HD22 0.04 0.16 -0.20 -0.04 7.74 7.69 1ibsA1 PRO 18 HA 0.02 0.06 0.52 -0.51 4.44 4.53 1ibsA1 PRO 18 HB2 0.02 0.05 -0.00 -0.04 2.28 2.30 1ibsA1 PRO 18 HB3 0.02 0.17 0.09 -0.04 2.02 2.25 1ibsA1 PRO 18 HG2 0.01 -0.08 0.10 -0.04 2.03 2.03 1ibsA1 PRO 18 HG3 0.02 0.14 0.06 -0.04 2.03 2.21 1ibsA1 PRO 18 HD2 0.01 0.26 -0.09 -0.04 3.68 3.82 1ibsA1 PRO 18 HD3 0.01 0.22 -0.26 -0.04 3.65 3.59 1ibsA1 GLU 19 H 0.01 0.20 -0.10 -0.55 8.60 8.16 1ibsA1 GLU 19 HA 0.01 0.11 0.36 -0.75 4.29 4.01 1ibsA1 GLU 19 HB2 0.01 -0.03 0.05 -0.04 2.09 2.08 1ibsA1 GLU 19 HB3 0.01 0.05 0.03 -0.04 1.99 2.03 1ibsA1 GLU 19 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 1ibsA1 GLU 19 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 1ibsA1 LEU 20 H 0.01 0.10 -0.32 -0.55 8.37 7.62 1ibsA1 LEU 20 HA 0.01 0.02 0.39 -0.75 4.35 4.02 1ibsA1 LEU 20 HB2 0.02 0.08 0.07 -0.04 1.64 1.78 1ibsA1 LEU 20 HB3 0.02 0.15 0.11 -0.04 1.64 1.87 1ibsA1 LEU 20 HG 0.03 0.01 -0.27 -0.04 1.64 1.38 1ibsA1 LEU 20 HD13 0.03 -0.03 -0.00 -0.04 0.93 0.89 1ibsA1 LEU 20 HD23 0.05 0.07 -0.04 -0.04 0.89 0.92 1ibsA1 ALA 21 H 0.02 0.36 -0.20 -0.55 8.40 8.04 1ibsA1 ALA 21 HA 0.02 -0.01 0.31 -0.75 4.34 3.91 1ibsA1 ALA 21 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 1ibsA1 LYS 22 H 0.01 0.61 -0.06 -0.55 8.42 8.42 1ibsA1 LYS 22 HA -0.01 0.04 0.48 -0.75 4.32 4.07 1ibsA1 LYS 22 HB2 -0.00 0.00 0.11 -0.04 1.87 1.94 1ibsA1 LYS 22 HB3 0.00 0.05 0.16 -0.04 1.79 1.97 1ibsA1 LYS 22 HG2 -0.01 0.01 0.00 -0.04 1.46 1.43 1ibsA1 LYS 22 HG3 -0.01 0.01 -0.15 -0.04 1.46 1.27 1ibsA1 LYS 22 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.65 1ibsA1 LYS 22 HD3 -0.01 -0.10 0.11 -0.04 1.68 1.63 1ibsA1 LYS 22 HE2 -0.02 -0.03 0.06 -0.04 2.99 2.97 1ibsA1 LYS 22 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 1ibsA1 GLU 23 H 0.00 0.48 -0.10 -0.55 8.60 8.44 1ibsA1 GLU 23 HA -0.01 0.03 0.32 -0.75 4.29 3.88 1ibsA1 GLU 23 HB2 -0.00 0.03 0.14 -0.04 2.09 2.22 1ibsA1 GLU 23 HB3 0.00 0.13 0.20 -0.04 1.99 2.28 1ibsA1 GLU 23 HG2 -0.00 -0.02 -0.26 -0.04 2.34 2.02 1ibsA1 GLU 23 HG3 -0.01 0.03 0.02 -0.04 2.34 2.35 1ibsA1 ILE 24 H 0.00 0.48 -0.25 -0.55 8.25 7.93 1ibsA1 ILE 24 HA -0.01 -0.02 0.35 -0.75 4.18 3.74 1ibsA1 ILE 24 HB 0.00 0.17 0.12 -0.04 1.89 2.14 1ibsA1 ILE 24 HG12 0.01 -0.02 0.04 -0.04 1.49 1.48 1ibsA1 ILE 24 HG13 0.01 0.04 0.05 -0.04 1.21 1.27 1ibsA1 ILE 24 HG23 -0.02 -0.01 -0.21 -0.04 0.93 0.65 1ibsA1 ILE 24 HD13 0.03 -0.02 -0.13 -0.04 0.88 0.72 1ibsA1 ALA 25 H -0.01 0.52 -0.10 -0.55 8.40 8.26 1ibsA1 ALA 25 HA -0.04 -0.03 0.30 -0.75 4.34 3.81 1ibsA1 ALA 25 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 1ibsA1 ASP 26 H -0.02 0.60 -0.17 -0.55 8.40 8.26 1ibsA1 ASP 26 HA -0.02 0.04 0.49 -0.75 4.63 4.38 1ibsA1 ASP 26 HB2 -0.01 0.07 0.13 -0.04 2.71 2.85 1ibsA1 ASP 26 HB3 -0.02 -0.03 -0.01 -0.04 2.70 2.61 1ibsA1 ILE 27 H -0.02 0.49 -0.05 -0.55 8.25 8.12 1ibsA1 ILE 27 HA -0.02 -0.03 0.27 -0.75 4.18 3.65 1ibsA1 ILE 27 HB -0.02 0.04 0.17 -0.04 1.89 2.04 1ibsA1 ILE 27 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.43 1ibsA1 ILE 27 HG13 -0.01 0.23 0.09 -0.04 1.21 1.48 1ibsA1 ILE 27 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.71 1ibsA1 ILE 27 HD13 -0.01 -0.05 -0.17 -0.04 0.88 0.61 1ibsA1 VAL 28 H -0.04 0.53 -0.12 -0.55 8.24 8.06 1ibsA1 VAL 28 HA -0.04 0.01 0.26 -0.75 4.13 3.60 1ibsA1 VAL 28 HB -0.07 -0.04 0.02 -0.04 2.12 1.98 1ibsA1 VAL 28 HG13 -0.07 0.05 0.01 -0.04 0.97 0.91 1ibsA1 VAL 28 HG23 -0.09 -0.00 -0.20 -0.04 0.95 0.62 1ibsA1 GLY 29 H -0.04 0.60 0.00 -0.55 8.43 8.45 1ibsA1 GLY 29 HA2 -0.03 0.02 0.31 -0.51 4.01 3.80 1ibsA1 GLY 29 HA3 -0.03 0.16 1.03 -0.51 4.01 4.66 1ibsA1 VAL 30 H -0.05 0.43 0.22 -0.55 8.24 8.29 1ibsA1 VAL 30 HA -0.04 0.17 0.70 -0.75 4.13 4.20 1ibsA1 VAL 30 HB -0.08 -0.01 0.10 -0.04 2.12 2.09 1ibsA1 VAL 30 HG13 -0.06 0.05 -0.16 -0.04 0.97 0.76 1ibsA1 VAL 30 HG23 -0.08 -0.04 -0.20 -0.04 0.95 0.59 1ibsA1 GLN 31 H -0.07 0.22 0.15 -0.55 8.47 8.22 1ibsA1 GLN 31 HA -0.05 0.12 0.90 -0.75 4.36 4.57 1ibsA1 GLN 31 HB2 -0.06 -0.01 0.12 -0.04 2.15 2.15 1ibsA1 GLN 31 HB3 -0.05 0.12 -0.02 -0.04 2.02 2.03 1ibsA1 GLN 31 HG2 -0.03 0.01 -0.04 -0.04 2.40 2.30 1ibsA1 GLN 31 HG3 -0.03 -0.02 -0.10 -0.04 2.39 2.20 1ibsA1 GLN 31 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1ibsA1 GLN 31 HE22 -0.02 -0.00 -0.03 -0.04 7.69 7.60 1ibsA1 LEU 32 H -0.06 0.07 0.14 -0.55 8.37 7.97 1ibsA1 LEU 32 HA -0.15 0.14 0.47 -0.75 4.35 4.05 1ibsA1 LEU 32 HB2 -0.04 -0.02 0.13 -0.04 1.64 1.67 1ibsA1 LEU 32 HB3 -0.04 -0.01 0.09 -0.04 1.64 1.63 1ibsA1 LEU 32 HG -0.04 0.00 0.07 -0.04 1.64 1.64 1ibsA1 LEU 32 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.80 1ibsA1 LEU 32 HD23 -0.04 0.00 -0.17 -0.04 0.89 0.64 1ibsA1 GLY 33 H -0.57 0.58 0.45 -0.55 8.43 8.34 1ibsA1 GLY 33 HA2 -0.36 0.07 0.29 -0.51 4.01 3.50 1ibsA1 GLY 33 HA3 -1.17 -0.03 0.26 -0.51 4.01 2.55 1ibsA1 LYS 34 H -0.01 0.16 0.04 -0.55 8.42 8.05 1ibsA1 LYS 34 HA 0.03 0.15 0.75 -0.75 4.32 4.50 1ibsA1 LYS 34 HB2 0.04 -0.01 0.04 -0.04 1.87 1.90 1ibsA1 LYS 34 HB3 0.04 0.01 0.04 -0.04 1.79 1.84 1ibsA1 LYS 34 HG2 -0.00 0.05 0.01 -0.04 1.46 1.47 1ibsA1 LYS 34 HG3 -0.01 0.01 0.01 -0.04 1.46 1.42 1ibsA1 LYS 34 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1ibsA1 LYS 34 HD3 0.01 0.03 0.03 -0.04 1.68 1.72 1ibsA1 LYS 34 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1ibsA1 LYS 34 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1ibsA1 CYS 35 H 0.11 0.43 0.11 -0.55 8.50 8.60 1ibsA1 CYS 35 HA 0.09 -0.04 0.87 -0.75 4.58 4.75 1ibsA1 CYS 35 HB2 0.05 -0.02 -0.09 -0.04 2.97 2.87 1ibsA1 CYS 35 HB3 0.40 -0.01 -0.38 -0.04 2.97 2.94 1ibsA1 SER 36 H 0.02 0.60 0.22 -0.55 8.46 8.76 1ibsA1 SER 36 HA 0.01 0.18 0.88 -0.75 4.49 4.81 1ibsA1 SER 36 HB2 -0.03 -0.01 0.04 -0.04 3.95 3.91 1ibsA1 SER 36 HB3 -0.00 0.02 0.01 -0.04 3.93 3.92 1ibsA1 VAL 37 H 0.00 0.29 0.00 -0.55 8.24 7.98 1ibsA1 VAL 37 HA -0.02 0.11 0.67 -0.75 4.13 4.13 1ibsA1 VAL 37 HB 0.01 0.02 -0.02 -0.04 2.12 2.09 1ibsA1 VAL 37 HG13 0.03 -0.00 0.11 -0.04 0.97 1.06 1ibsA1 VAL 37 HG23 0.01 -0.01 -0.00 -0.04 0.95 0.90 1ibsA1 THR 38 H -0.09 0.49 -0.22 -0.55 8.28 7.91 1ibsA1 THR 38 HA -0.07 0.17 0.72 -0.75 4.39 4.46 1ibsA1 THR 38 HB -0.27 -0.01 0.01 -0.04 4.32 4.01 1ibsA1 THR 38 HG23 -0.11 -0.01 0.09 -0.04 1.22 1.15 1ibsA1 ARG 39 H -0.18 0.35 0.16 -0.55 8.46 8.24 1ibsA1 ARG 39 HA -0.12 0.22 0.69 -0.75 4.34 4.38 1ibsA1 ARG 39 HB2 -0.04 -0.06 -0.37 -0.04 1.90 1.38 1ibsA1 ARG 39 HB3 -0.03 0.03 -0.09 -0.04 1.80 1.67 1ibsA1 ARG 39 HG2 -0.00 -0.04 -0.13 -0.04 1.67 1.46 1ibsA1 ARG 39 HG3 0.02 0.07 -0.20 -0.04 1.67 1.52 1ibsA1 ARG 39 HD2 0.03 0.12 -0.52 -0.04 3.22 2.80 1ibsA1 ARG 39 HD3 -0.01 0.06 -0.21 -0.04 3.22 3.02 1ibsA1 PHE 40 H 0.13 0.45 0.12 -0.55 8.34 8.49 1ibsA1 PHE 40 HA 0.00 0.16 0.72 -0.75 4.62 4.75 1ibsA1 PHE 40 HB2 0.00 -0.14 0.02 -0.04 3.15 2.99 1ibsA1 PHE 40 HB3 0.00 -0.07 0.12 -0.04 3.06 3.07 1ibsA1 PHE 40 HD2 0.00 0.03 -0.08 -0.04 7.28 7.19 1ibsA1 PHE 40 HE2 0.00 0.07 -0.18 -0.04 7.38 7.23 1ibsA1 PHE 40 HZ 0.00 0.04 -0.08 -0.04 7.32 7.24 1ibsA1 SER 41 H 0.17 0.12 0.10 -0.55 8.46 8.30 1ibsA1 SER 41 HA 0.06 0.10 0.25 -0.75 4.49 4.15 1ibsA1 SER 41 HB2 0.05 -0.09 0.06 -0.04 3.95 3.94 1ibsA1 SER 41 HB3 0.04 0.05 -0.02 -0.04 3.93 3.96 1ibsA1 ASP 42 H 0.08 -0.05 -0.21 -0.55 8.40 7.66 1ibsA1 ASP 42 HA 0.03 0.10 0.48 -0.75 4.63 4.49 1ibsA1 ASP 42 HB2 0.02 0.01 0.13 -0.04 2.71 2.83 1ibsA1 ASP 42 HB3 0.01 0.06 0.10 -0.04 2.70 2.82 1ibsA1 GLY 43 H 0.07 -0.17 0.11 -0.55 8.43 7.90 1ibsA1 GLY 43 HA2 0.05 0.25 0.49 -0.51 4.01 4.28 1ibsA1 GLY 43 HA3 0.03 0.01 0.26 -0.51 4.01 3.80 1ibsA1 GLU 44 H 0.14 -0.14 0.13 -0.55 8.60 8.19 1ibsA1 GLU 44 HA 0.09 0.14 0.64 -0.75 4.29 4.40 1ibsA1 GLU 44 HB2 0.31 -0.01 0.00 -0.04 2.09 2.35 1ibsA1 GLU 44 HB3 0.13 0.11 0.05 -0.04 1.99 2.24 1ibsA1 GLU 44 HG2 0.04 0.06 -0.02 -0.04 2.34 2.39 1ibsA1 GLU 44 HG3 0.05 -0.25 0.11 -0.04 2.34 2.21 1ibsA1 VAL 45 H 0.08 0.11 0.17 -0.55 8.24 8.06 1ibsA1 VAL 45 HA -0.02 0.30 0.62 -0.75 4.13 4.27 1ibsA1 VAL 45 HB 0.02 0.00 0.09 -0.04 2.12 2.20 1ibsA1 VAL 45 HG13 0.04 -0.03 0.02 -0.04 0.97 0.97 1ibsA1 VAL 45 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.83 1ibsA1 GLN 46 H -0.21 0.31 -0.30 -0.55 8.47 7.73 1ibsA1 GLN 46 HA 0.03 0.27 1.09 -0.75 4.36 4.99 1ibsA1 GLN 46 HB2 -1.25 -0.01 -0.19 -0.04 2.15 0.65 1ibsA1 GLN 46 HB3 -0.64 -0.08 -0.04 -0.04 2.02 1.22 1ibsA1 GLN 46 HG2 -0.03 -0.04 -0.11 -0.04 2.40 2.17 1ibsA1 GLN 46 HG3 -0.07 0.03 -0.38 -0.04 2.39 1.93 1ibsA1 GLN 46 HE21 0.14 0.00 -0.01 -0.04 6.97 7.06 1ibsA1 GLN 46 HE22 0.16 -0.04 -0.06 -0.04 7.69 7.71 1ibsA1 ILE 47 H 0.00 0.20 -0.03 -0.55 8.25 7.88 1ibsA1 ILE 47 HA -0.03 0.38 0.73 -0.75 4.18 4.50 1ibsA1 ILE 47 HB -0.01 0.02 0.07 -0.04 1.89 1.93 1ibsA1 ILE 47 HG12 -0.01 -0.11 -0.10 -0.04 1.49 1.23 1ibsA1 ILE 47 HG13 -0.01 -0.00 -0.14 -0.04 1.21 1.02 1ibsA1 ILE 47 HG23 -0.04 -0.00 -0.19 -0.04 0.93 0.66 1ibsA1 ILE 47 HD13 -0.03 0.02 -0.03 -0.04 0.88 0.79 1ibsA1 ASN 48 H -0.02 0.49 0.22 -0.55 8.53 8.68 1ibsA1 ASN 48 HA 0.00 0.13 0.60 -0.75 4.76 4.74 1ibsA1 ASN 48 HB2 0.00 0.08 -0.06 -0.04 2.88 2.86 1ibsA1 ASN 48 HB3 -0.01 -0.04 0.05 -0.04 2.79 2.74 1ibsA1 ASN 48 HD21 0.01 0.03 -0.13 -0.04 7.03 6.90 1ibsA1 ASN 48 HD22 -0.00 -0.05 -0.03 -0.04 7.74 7.62 1ibsA1 ILE 49 H -0.00 0.22 0.04 -0.55 8.25 7.96 1ibsA1 ILE 49 HA 0.04 -0.00 0.69 -0.75 4.18 4.15 1ibsA1 ILE 49 HB 0.01 0.03 0.17 -0.04 1.89 2.06 1ibsA1 ILE 49 HG12 -0.04 0.01 -0.01 -0.04 1.49 1.42 1ibsA1 ILE 49 HG13 -0.09 0.06 -0.07 -0.04 1.21 1.07 1ibsA1 ILE 49 HG23 0.07 -0.03 -0.05 -0.04 0.93 0.87 1ibsA1 ILE 49 HD13 -0.11 -0.04 -0.15 -0.04 0.88 0.53 1ibsA1 GLU 50 H 0.07 0.34 0.28 -0.55 8.60 8.74 1ibsA1 GLU 50 HA 0.03 0.06 0.28 -0.75 4.29 3.91 1ibsA1 GLU 50 HB2 0.05 -0.01 -0.19 -0.04 2.09 1.90 1ibsA1 GLU 50 HB3 0.03 -0.02 0.15 -0.04 1.99 2.10 1ibsA1 GLU 50 HG2 0.03 0.08 -0.11 -0.04 2.34 2.30 1ibsA1 GLU 50 HG3 0.03 -0.05 -0.14 -0.04 2.34 2.14 1ibsA1 GLU 51 H 0.06 0.25 -0.55 -0.55 8.60 7.82 1ibsA1 GLU 51 HA 0.04 0.02 0.35 -0.75 4.29 3.95 1ibsA1 GLU 51 HB2 0.03 0.01 0.11 -0.04 2.09 2.20 1ibsA1 GLU 51 HB3 0.04 0.17 0.01 -0.04 1.99 2.17 1ibsA1 GLU 51 HG2 0.11 -0.02 -0.14 -0.04 2.34 2.24 1ibsA1 GLU 51 HG3 0.09 0.05 -0.38 -0.04 2.34 2.07 1ibsA1 SER 52 H 0.03 0.13 0.13 -0.55 8.46 8.20 1ibsA1 SER 52 HA 0.04 0.06 0.53 -0.75 4.49 4.35 1ibsA1 SER 52 HB2 0.02 0.01 0.14 -0.04 3.95 4.08 1ibsA1 SER 52 HB3 0.03 0.03 0.17 -0.04 3.93 4.11 1ibsA1 ILE 53 H 0.04 0.20 0.21 -0.55 8.25 8.16 1ibsA1 ILE 53 HA 0.06 0.19 0.67 -0.75 4.18 4.35 1ibsA1 ILE 53 HB 0.11 -0.06 0.08 -0.04 1.89 1.98 1ibsA1 ILE 53 HG12 0.06 -0.06 -0.05 -0.04 1.49 1.40 1ibsA1 ILE 53 HG13 0.05 0.02 0.08 -0.04 1.21 1.32 1ibsA1 ILE 53 HG23 0.21 0.03 -0.24 -0.04 0.93 0.90 1ibsA1 ILE 53 HD13 0.02 0.02 -0.29 -0.04 0.88 0.59 1ibsA1 ARG 54 H 0.03 -0.04 -0.04 -0.55 8.46 7.85 1ibsA1 ARG 54 HA 0.02 0.25 0.34 -0.75 4.34 4.19 1ibsA1 ARG 54 HB2 0.02 -0.04 0.16 -0.04 1.90 2.00 1ibsA1 ARG 54 HB3 0.02 -0.05 0.12 -0.04 1.80 1.84 1ibsA1 ARG 54 HG2 0.02 0.01 -0.12 -0.04 1.67 1.53 1ibsA1 ARG 54 HG3 0.01 0.11 0.09 -0.04 1.67 1.84 1ibsA1 ARG 54 HD2 0.01 -0.06 0.01 -0.04 3.22 3.15 1ibsA1 ARG 54 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1ibsA1 GLY 55 H 0.02 0.61 0.35 -0.55 8.43 8.86 1ibsA1 GLY 55 HA2 0.02 0.02 0.39 -0.51 4.01 3.93 1ibsA1 GLY 55 HA3 0.02 0.02 0.45 -0.51 4.01 3.99 1ibsA1 CYS 56 H 0.04 0.63 -0.15 -0.55 8.50 8.48 1ibsA1 CYS 56 HA 0.06 0.20 0.71 -0.75 4.58 4.80 1ibsA1 CYS 56 HB2 0.07 0.04 0.08 -0.04 2.97 3.11 1ibsA1 CYS 56 HB3 0.07 -0.00 0.02 -0.04 2.97 3.02 1ibsA1 ASP 57 H 0.09 0.79 0.33 -0.55 8.40 9.06 1ibsA1 ASP 57 HA 0.03 0.02 0.94 -0.75 4.63 4.87 1ibsA1 ASP 57 HB2 0.24 0.05 0.20 -0.04 2.71 3.15 1ibsA1 ASP 57 HB3 0.20 -0.04 0.02 -0.04 2.70 2.83 1ibsA1 CYS 58 H -0.02 0.52 0.17 -0.55 8.50 8.62 1ibsA1 CYS 58 HA 0.16 0.26 0.96 -0.75 4.58 5.21 1ibsA1 CYS 58 HB2 0.02 -0.05 0.11 -0.04 2.97 3.02 1ibsA1 CYS 58 HB3 0.27 -0.04 -0.05 -0.04 2.97 3.12 1ibsA1 TYR 59 H 0.29 0.73 0.45 -0.55 8.29 9.21 1ibsA1 TYR 59 HA 0.07 0.32 0.97 -0.75 4.56 5.17 1ibsA1 TYR 59 HB2 0.03 -0.00 0.15 -0.04 3.06 3.19 1ibsA1 TYR 59 HB3 0.04 -0.06 -0.03 -0.04 2.98 2.89 1ibsA1 TYR 59 HD2 0.01 0.05 -0.13 -0.04 7.15 7.03 1ibsA1 TYR 59 HE2 0.02 0.03 -0.14 -0.04 6.85 6.71 1ibsA1 ILE 60 H 0.10 0.64 0.37 -0.55 8.25 8.81 1ibsA1 ILE 60 HA 0.19 0.18 1.08 -0.75 4.18 4.88 1ibsA1 ILE 60 HB 0.05 -0.04 0.05 -0.04 1.89 1.91 1ibsA1 ILE 60 HG12 0.00 0.01 -0.21 -0.04 1.49 1.25 1ibsA1 ILE 60 HG13 0.04 0.02 -0.39 -0.04 1.21 0.84 1ibsA1 ILE 60 HG23 0.06 -0.02 -0.23 -0.04 0.93 0.70 1ibsA1 ILE 60 HD13 -0.05 0.00 -0.19 -0.04 0.88 0.60 1ibsA1 ILE 61 H 0.12 0.63 0.32 -0.55 8.25 8.77 1ibsA1 ILE 61 HA 0.09 0.29 1.06 -0.75 4.18 4.86 1ibsA1 ILE 61 HB 0.07 -0.02 0.23 -0.04 1.89 2.12 1ibsA1 ILE 61 HG12 0.09 0.01 -0.12 -0.04 1.49 1.43 1ibsA1 ILE 61 HG13 0.11 0.02 -0.17 -0.04 1.21 1.13 1ibsA1 ILE 61 HG23 0.05 -0.03 -0.13 -0.04 0.93 0.78 1ibsA1 ILE 61 HD13 0.04 -0.00 -0.07 -0.04 0.88 0.81 1ibsA1 GLN 62 H 0.06 0.73 0.34 -0.55 8.47 9.05 1ibsA1 GLN 62 HA -0.01 -0.09 0.71 -0.75 4.36 4.23 1ibsA1 GLN 62 HB2 0.03 0.05 -0.27 -0.04 2.15 1.92 1ibsA1 GLN 62 HB3 0.05 0.05 -0.13 -0.04 2.02 1.95 1ibsA1 GLN 62 HG2 0.04 0.03 -0.18 -0.04 2.40 2.25 1ibsA1 GLN 62 HG3 -0.06 0.17 -0.22 -0.04 2.39 2.24 1ibsA1 GLN 62 HE21 0.14 -0.10 0.12 -0.04 6.97 7.08 1ibsA1 GLN 62 HE22 0.10 0.28 0.09 -0.04 7.69 8.12 1ibsA1 SER 63 H -0.05 0.09 0.22 -0.55 8.46 8.16 1ibsA1 SER 63 HA 0.04 0.07 0.90 -0.75 4.49 4.74 1ibsA1 SER 63 HB2 -0.01 -0.03 0.17 -0.04 3.95 4.03 1ibsA1 SER 63 HB3 0.15 -0.02 0.04 -0.04 3.93 4.05 1ibsA1 THR 64 H -0.07 0.59 0.21 -0.55 8.28 8.45 1ibsA1 THR 64 HA 0.01 0.21 0.83 -0.75 4.39 4.68 1ibsA1 THR 64 HB -0.22 -0.03 0.21 -0.04 4.32 4.24 1ibsA1 THR 64 HG23 -0.13 0.03 -0.15 -0.04 1.22 0.93 1ibsA1 SER 65 H 0.06 0.32 -0.62 -0.55 8.46 7.67 1ibsA1 SER 65 HA 0.23 0.03 0.56 -0.75 4.49 4.56 1ibsA1 SER 65 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 1ibsA1 SER 65 HB3 0.09 -0.05 -0.06 -0.04 3.93 3.87 1ibsA1 ASP 66 H 0.03 0.12 0.08 -0.55 8.40 8.09 1ibsA1 ASP 66 HA 0.00 -0.30 0.38 -0.75 4.63 3.96 1ibsA1 ASP 66 HB2 -0.01 -0.05 0.17 -0.04 2.71 2.77 1ibsA1 ASP 66 HB3 0.01 0.11 0.16 -0.04 2.70 2.94 1ibsA1 PRO 67 HA -0.04 -0.05 0.44 -0.51 4.44 4.28 1ibsA1 PRO 67 HB2 -0.08 -0.11 0.04 -0.04 2.28 2.08 1ibsA1 PRO 67 HB3 -0.06 0.10 0.12 -0.04 2.02 2.14 1ibsA1 PRO 67 HG2 -0.30 -0.11 0.22 -0.04 2.03 1.79 1ibsA1 PRO 67 HG3 -0.14 0.12 0.11 -0.04 2.03 2.08 1ibsA1 PRO 67 HD2 -0.27 0.17 0.49 -0.04 3.68 4.03 1ibsA1 PRO 67 HD3 -0.07 0.12 -0.09 -0.04 3.65 3.57 1ibsA1 VAL 68 H -0.06 0.09 -0.01 -0.55 8.24 7.71 1ibsA1 VAL 68 HA 0.02 0.23 0.12 -0.75 4.13 3.74 1ibsA1 VAL 68 HB -0.22 -0.04 0.08 -0.04 2.12 1.90 1ibsA1 VAL 68 HG13 -0.27 0.03 -0.07 -0.04 0.97 0.61 1ibsA1 VAL 68 HG23 -0.18 0.03 -0.03 -0.04 0.95 0.73 1ibsA1 ASN 69 H -0.01 0.09 -0.12 -0.55 8.53 7.95 1ibsA1 ASN 69 HA 0.07 0.09 0.32 -0.75 4.76 4.48 1ibsA1 ASN 69 HB2 0.01 0.03 0.04 -0.04 2.88 2.92 1ibsA1 ASN 69 HB3 0.04 0.08 0.05 -0.04 2.79 2.92 1ibsA1 ASN 69 HD21 0.09 0.02 0.02 -0.04 7.03 7.12 1ibsA1 ASN 69 HD22 0.03 0.06 0.02 -0.04 7.74 7.81 1ibsA1 GLU 70 H -0.07 0.14 -0.28 -0.55 8.60 7.84 1ibsA1 GLU 70 HA -0.03 0.11 0.50 -0.75 4.29 4.12 1ibsA1 GLU 70 HB2 -0.24 0.11 0.15 -0.04 2.09 2.07 1ibsA1 GLU 70 HB3 -0.16 0.05 -0.00 -0.04 1.99 1.83 1ibsA1 GLU 70 HG2 -0.05 -0.12 0.00 -0.04 2.34 2.13 1ibsA1 GLU 70 HG3 -0.09 0.05 0.04 -0.04 2.34 2.30 1ibsA1 HIS 71 H -0.09 0.47 -0.05 -0.55 8.41 8.20 1ibsA1 HIS 71 HA 0.02 -0.00 0.52 -0.75 4.63 4.40 1ibsA1 HIS 71 HB2 -0.01 0.11 0.16 -0.04 3.26 3.48 1ibsA1 HIS 71 HB3 0.01 -0.03 0.09 -0.04 3.20 3.23 1ibsA1 HIS 71 HD2 0.02 -0.13 0.03 -0.04 6.97 6.84 1ibsA1 HIS 71 HE1 0.00 0.21 -0.05 -0.04 7.75 7.87 1ibsA1 ILE 72 H 0.07 0.55 -0.13 -0.55 8.25 8.18 1ibsA1 ILE 72 HA 0.11 0.02 0.32 -0.75 4.18 3.88 1ibsA1 ILE 72 HB 0.06 0.05 0.14 -0.04 1.89 2.10 1ibsA1 ILE 72 HG12 -0.26 -0.04 0.02 -0.04 1.49 1.17 1ibsA1 ILE 72 HG13 -0.06 0.23 0.07 -0.04 1.21 1.41 1ibsA1 ILE 72 HG23 0.21 -0.00 -0.15 -0.04 0.93 0.95 1ibsA1 ILE 72 HD13 -0.10 -0.03 -0.09 -0.04 0.88 0.63 1ibsA1 MET 73 H 0.06 0.44 -0.22 -0.55 8.47 8.20 1ibsA1 MET 73 HA 0.06 0.03 0.31 -0.75 4.52 4.16 1ibsA1 MET 73 HB2 0.03 0.11 0.21 -0.04 2.15 2.46 1ibsA1 MET 73 HB3 0.03 -0.03 0.02 -0.04 2.03 2.01 1ibsA1 MET 73 HG2 0.04 0.07 0.10 -0.04 2.63 2.80 1ibsA1 MET 73 HG3 0.03 -0.02 0.04 -0.04 2.56 2.56 1ibsA1 MET 73 HE3 0.03 -0.00 0.02 -0.04 2.10 2.11 1ibsA1 GLU 74 H 0.06 0.47 -0.15 -0.55 8.60 8.44 1ibsA1 GLU 74 HA 0.03 0.05 0.52 -0.75 4.29 4.14 1ibsA1 GLU 74 HB2 0.04 -0.05 0.06 -0.04 2.09 2.11 1ibsA1 GLU 74 HB3 0.04 0.02 0.11 -0.04 1.99 2.12 1ibsA1 GLU 74 HG2 0.09 0.40 0.27 -0.04 2.34 3.06 1ibsA1 GLU 74 HG3 0.11 0.04 0.16 -0.04 2.34 2.61 1ibsA1 LEU 75 H 0.08 0.54 -0.18 -0.55 8.37 8.27 1ibsA1 LEU 75 HA 0.04 -0.03 0.29 -0.75 4.35 3.89 1ibsA1 LEU 75 HB2 0.09 -0.01 0.08 -0.04 1.64 1.76 1ibsA1 LEU 75 HB3 0.13 0.23 0.21 -0.04 1.64 2.17 1ibsA1 LEU 75 HG 0.08 0.02 -0.26 -0.04 1.64 1.43 1ibsA1 LEU 75 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.84 1ibsA1 LEU 75 HD23 0.22 -0.01 -0.08 -0.04 0.89 0.97 1ibsA1 LEU 76 H 0.07 0.54 -0.11 -0.55 8.37 8.32 1ibsA1 LEU 76 HA 0.01 0.02 0.32 -0.75 4.35 3.95 1ibsA1 LEU 76 HB2 0.05 0.09 0.09 -0.04 1.64 1.82 1ibsA1 LEU 76 HB3 0.02 0.01 -0.06 -0.04 1.64 1.56 1ibsA1 LEU 76 HG 0.12 0.08 0.02 -0.04 1.64 1.81 1ibsA1 LEU 76 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.82 1ibsA1 LEU 76 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.70 1ibsA1 ILE 77 H 0.02 0.50 -0.21 -0.55 8.25 8.02 1ibsA1 ILE 77 HA 0.00 0.06 0.59 -0.75 4.18 4.08 1ibsA1 ILE 77 HB 0.02 0.04 0.19 -0.04 1.89 2.09 1ibsA1 ILE 77 HG12 0.02 -0.03 0.04 -0.04 1.49 1.48 1ibsA1 ILE 77 HG13 0.03 0.32 0.16 -0.04 1.21 1.67 1ibsA1 ILE 77 HG23 0.02 -0.01 -0.02 -0.04 0.93 0.87 1ibsA1 ILE 77 HD13 0.04 -0.04 -0.00 -0.04 0.88 0.84 1ibsA1 MET 78 H -0.01 0.64 -0.14 -0.55 8.47 8.42 1ibsA1 MET 78 HA -0.07 -0.03 0.30 -0.75 4.52 3.97 1ibsA1 MET 78 HB2 -0.04 -0.02 0.06 -0.04 2.15 2.11 1ibsA1 MET 78 HB3 -0.04 0.18 0.16 -0.04 2.03 2.29 1ibsA1 MET 78 HG2 -0.14 -0.05 -0.14 -0.04 2.63 2.26 1ibsA1 MET 78 HG3 -0.18 0.01 -0.32 -0.04 2.56 2.02 1ibsA1 MET 78 HE3 -0.15 -0.01 -0.17 -0.04 2.10 1.73 1ibsA1 VAL 79 H -0.03 0.57 -0.10 -0.55 8.24 8.14 1ibsA1 VAL 79 HA -0.06 -0.04 0.25 -0.75 4.13 3.53 1ibsA1 VAL 79 HB -0.02 0.12 0.05 -0.04 2.12 2.23 1ibsA1 VAL 79 HG13 -0.03 0.03 -0.40 -0.04 0.97 0.53 1ibsA1 VAL 79 HG23 -0.02 0.06 -0.06 -0.04 0.95 0.88 1ibsA1 ASP 80 H -0.02 0.47 -0.29 -0.55 8.40 8.01 1ibsA1 ASP 80 HA -0.02 0.14 0.38 -0.75 4.63 4.38 1ibsA1 ASP 80 HB2 -0.01 0.06 0.19 -0.04 2.71 2.91 1ibsA1 ASP 80 HB3 -0.01 0.07 0.18 -0.04 2.70 2.91 1ibsA1 ALA 81 H -0.04 0.55 -0.19 -0.55 8.40 8.17 1ibsA1 ALA 81 HA -0.02 -0.01 0.40 -0.75 4.34 3.96 1ibsA1 ALA 81 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.42 1ibsA1 LEU 82 H -0.08 0.62 -0.07 -0.55 8.37 8.29 1ibsA1 LEU 82 HA -0.06 -0.03 0.25 -0.75 4.35 3.76 1ibsA1 LEU 82 HB2 -0.08 0.15 0.11 -0.04 1.64 1.78 1ibsA1 LEU 82 HB3 -0.06 -0.03 -0.08 -0.04 1.64 1.42 1ibsA1 LEU 82 HG -0.22 0.04 -0.06 -0.04 1.64 1.36 1ibsA1 LEU 82 HD13 -0.18 -0.02 -0.16 -0.04 0.93 0.53 1ibsA1 LEU 82 HD23 -0.21 -0.02 -0.08 -0.04 0.89 0.54 1ibsA1 LYS 83 H -0.04 0.77 -0.03 -0.55 8.42 8.58 1ibsA1 LYS 83 HA -0.02 0.02 0.38 -0.75 4.32 3.95 1ibsA1 LYS 83 HB2 -0.02 0.06 0.14 -0.04 1.87 2.00 1ibsA1 LYS 83 HB3 -0.02 0.04 0.18 -0.04 1.79 1.95 1ibsA1 LYS 83 HG2 -0.01 -0.07 -0.07 -0.04 1.46 1.28 1ibsA1 LYS 83 HG3 -0.01 0.01 0.07 -0.04 1.46 1.49 1ibsA1 LYS 83 HD2 -0.01 -0.07 0.00 -0.04 1.69 1.57 1ibsA1 LYS 83 HD3 -0.01 0.12 0.06 -0.04 1.68 1.81 1ibsA1 LYS 83 HE2 -0.01 0.06 0.07 -0.04 2.99 3.07 1ibsA1 LYS 83 HE3 -0.01 -0.07 -0.06 -0.04 2.99 2.81 1ibsA1 ARG 84 H -0.02 0.65 -0.09 -0.55 8.46 8.45 1ibsA1 ARG 84 HA -0.01 0.01 0.43 -0.75 4.34 4.02 1ibsA1 ARG 84 HB2 -0.01 0.13 0.18 -0.04 1.90 2.17 1ibsA1 ARG 84 HB3 -0.00 -0.11 0.10 -0.04 1.80 1.75 1ibsA1 ARG 84 HG2 -0.01 -0.06 0.08 -0.04 1.67 1.64 1ibsA1 ARG 84 HG3 -0.01 0.08 0.12 -0.04 1.67 1.82 1ibsA1 ARG 84 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 1ibsA1 ARG 84 HD3 -0.00 -0.08 0.03 -0.04 3.22 3.13 1ibsA1 ALA 85 H -0.01 0.36 -0.47 -0.55 8.40 7.73 1ibsA1 ALA 85 HA 0.00 0.06 0.66 -0.75 4.34 4.31 1ibsA1 ALA 85 HB3 -0.01 -0.05 0.10 -0.04 1.41 1.41 1ibsA1 SER 86 H -0.00 0.50 -0.41 -0.55 8.46 8.01 1ibsA1 SER 86 HA 0.00 0.17 0.36 -0.75 4.49 4.26 1ibsA1 SER 86 HB2 0.01 0.07 0.03 -0.04 3.95 4.02 1ibsA1 SER 86 HB3 0.01 -0.07 0.22 -0.04 3.93 4.04 1ibsA1 ALA 87 H -0.00 0.37 -0.05 -0.55 8.40 8.16 1ibsA1 ALA 87 HA 0.02 0.08 0.45 -0.75 4.34 4.13 1ibsA1 ALA 87 HB3 -0.00 -0.01 -0.07 -0.04 1.41 1.28 1ibsA1 LYS 88 H 0.02 0.70 0.27 -0.55 8.42 8.86 1ibsA1 LYS 88 HA 0.01 0.10 0.69 -0.75 4.32 4.37 1ibsA1 LYS 88 HB2 0.03 0.01 -0.04 -0.04 1.87 1.82 1ibsA1 LYS 88 HB3 0.03 -0.00 -0.05 -0.04 1.79 1.72 1ibsA1 LYS 88 HG2 0.01 -0.04 -0.07 -0.04 1.46 1.31 1ibsA1 LYS 88 HG3 0.01 -0.03 0.08 -0.04 1.46 1.48 1ibsA1 LYS 88 HD2 0.02 -0.07 0.01 -0.04 1.69 1.60 1ibsA1 LYS 88 HD3 0.03 0.10 0.02 -0.04 1.68 1.79 1ibsA1 LYS 88 HE2 0.04 0.03 -0.09 -0.04 2.99 2.93 1ibsA1 LYS 88 HE3 0.02 -0.05 -0.07 -0.04 2.99 2.85 1ibsA1 THR 89 H -0.00 0.31 0.30 -0.55 8.28 8.34 1ibsA1 THR 89 HA -0.03 0.22 0.71 -0.75 4.39 4.55 1ibsA1 THR 89 HB -0.06 -0.04 0.01 -0.04 4.32 4.19 1ibsA1 THR 89 HG23 0.00 0.02 -0.19 -0.04 1.22 1.01 1ibsA1 ILE 90 H -0.06 0.26 0.07 -0.55 8.25 7.97 1ibsA1 ILE 90 HA -0.08 0.17 0.78 -0.75 4.18 4.30 1ibsA1 ILE 90 HB -0.04 0.04 0.18 -0.04 1.89 2.02 1ibsA1 ILE 90 HG12 -0.04 0.04 -0.35 -0.04 1.49 1.09 1ibsA1 ILE 90 HG13 -0.03 0.05 -0.33 -0.04 1.21 0.86 1ibsA1 ILE 90 HG23 -0.05 -0.02 -0.11 -0.04 0.93 0.70 1ibsA1 ILE 90 HD13 -0.04 0.03 -0.15 -0.04 0.88 0.69 1ibsA1 ASN 91 H -0.24 0.87 0.26 -0.55 8.53 8.87 1ibsA1 ASN 91 HA -0.10 0.12 1.09 -0.75 4.76 5.12 1ibsA1 ASN 91 HB2 -0.76 -0.04 0.02 -0.04 2.88 2.06 1ibsA1 ASN 91 HB3 -0.15 0.01 -0.11 -0.04 2.79 2.50 1ibsA1 ASN 91 HD21 -0.34 -0.02 -0.25 -0.04 7.03 6.39 1ibsA1 ASN 91 HD22 -1.08 0.14 -0.32 -0.04 7.74 6.45 1ibsA1 ILE 92 H -0.02 0.68 0.38 -0.55 8.25 8.73 1ibsA1 ILE 92 HA 0.05 0.16 0.95 -0.75 4.18 4.58 1ibsA1 ILE 92 HB 0.02 -0.06 0.12 -0.04 1.89 1.93 1ibsA1 ILE 92 HG12 -0.02 0.14 0.12 -0.04 1.49 1.69 1ibsA1 ILE 92 HG13 -0.00 -0.02 -0.03 -0.04 1.21 1.12 1ibsA1 ILE 92 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.85 1ibsA1 ILE 92 HD13 -0.01 -0.00 -0.31 -0.04 0.88 0.52 1ibsA1 VAL 93 H 0.10 0.77 0.40 -0.55 8.24 8.96 1ibsA1 VAL 93 HA 0.10 0.14 0.86 -0.75 4.13 4.47 1ibsA1 VAL 93 HB 0.11 -0.03 0.19 -0.04 2.12 2.35 1ibsA1 VAL 93 HG13 0.09 -0.02 -0.16 -0.04 0.97 0.83 1ibsA1 VAL 93 HG23 0.18 0.02 -0.16 -0.04 0.95 0.95 1ibsA1 ILE 94 H 0.10 0.84 0.28 -0.55 8.25 8.92 1ibsA1 ILE 94 HA 0.09 0.36 1.07 -0.75 4.18 4.94 1ibsA1 ILE 94 HB 0.16 -0.01 0.17 -0.04 1.89 2.17 1ibsA1 ILE 94 HG12 0.12 0.12 -0.09 -0.04 1.49 1.60 1ibsA1 ILE 94 HG13 0.11 -0.06 -0.38 -0.04 1.21 0.84 1ibsA1 ILE 94 HG23 0.08 -0.04 -0.21 -0.04 0.93 0.72 1ibsA1 ILE 94 HD13 0.24 -0.01 -0.08 -0.04 0.88 0.98 1ibsA1 PRO 95 HA 0.15 0.05 0.40 -0.51 4.44 4.53 1ibsA1 PRO 95 HB2 0.13 0.14 0.05 -0.04 2.28 2.56 1ibsA1 PRO 95 HB3 0.12 -0.03 0.06 -0.04 2.02 2.13 1ibsA1 PRO 95 HG2 0.07 0.03 -0.05 -0.04 2.03 2.04 1ibsA1 PRO 95 HG3 0.09 0.04 -0.11 -0.04 2.03 2.01 1ibsA1 PRO 95 HD2 0.07 0.03 -0.17 -0.04 3.68 3.57 1ibsA1 PRO 95 HD3 0.08 0.39 -0.18 -0.04 3.65 3.90 1ibsA1 TYR 96 H 0.11 0.14 -0.15 -0.55 8.29 7.84 1ibsA1 TYR 96 HA -0.20 0.24 0.72 -0.75 4.56 4.57 1ibsA1 TYR 96 HB2 -0.07 0.08 -0.31 -0.04 3.06 2.72 1ibsA1 TYR 96 HB3 -0.06 -0.08 -0.04 -0.04 2.98 2.76 1ibsA1 TYR 96 HD2 -0.70 0.02 -0.22 -0.04 7.15 6.21 1ibsA1 TYR 96 HE2 -0.14 -0.01 -0.12 -0.04 6.85 6.54 1ibsA1 TYR 97 H -0.23 0.27 -0.02 -0.55 8.29 7.76 1ibsA1 TYR 97 HA -0.24 0.11 0.69 -0.75 4.56 4.37 1ibsA1 TYR 97 HB2 -0.06 0.07 0.03 -0.04 3.06 3.06 1ibsA1 TYR 97 HB3 -0.13 -0.10 0.18 -0.04 2.98 2.88 1ibsA1 TYR 97 HD2 0.07 -0.08 -0.16 -0.04 7.15 6.94 1ibsA1 TYR 97 HE2 0.43 -0.01 -0.09 -0.04 6.85 7.14 1ibsA1 GLY 98 H -0.49 0.19 0.19 -0.55 8.43 7.78 1ibsA1 GLY 98 HA2 -0.41 -0.04 0.47 -0.51 4.01 3.51 1ibsA1 GLY 98 HA3 -0.33 0.30 0.40 -0.51 4.01 3.87 1ibsA1 TYR 99 H -0.19 0.11 0.17 -0.55 8.29 7.83 1ibsA1 TYR 99 HA -0.01 -0.02 0.35 -0.75 4.56 4.12 1ibsA1 TYR 99 HB2 -0.16 0.35 -0.13 -0.04 3.06 3.07 1ibsA1 TYR 99 HB3 -0.00 -0.09 0.06 -0.04 2.98 2.91 1ibsA1 TYR 99 HD2 -0.14 0.03 -0.07 -0.04 7.15 6.93 1ibsA1 TYR 99 HE2 -0.06 0.03 -0.05 -0.04 6.85 6.73 1ibsA1 ALA 100 H 0.11 0.28 -0.41 -0.55 8.40 7.83 1ibsA1 ALA 100 HA 0.27 0.15 0.29 -0.75 4.34 4.29 1ibsA1 ALA 100 HB3 0.14 0.01 0.11 -0.04 1.41 1.62 1ibsA1 ARG 101 H 0.07 -0.00 -0.46 -0.55 8.46 7.51 1ibsA1 ARG 101 HA 0.03 0.19 0.78 -0.75 4.34 4.58 1ibsA1 ARG 101 HB2 -0.05 -0.05 0.02 -0.04 1.90 1.78 1ibsA1 ARG 101 HB3 -0.10 0.07 0.03 -0.04 1.80 1.76 1ibsA1 ARG 101 HG2 -0.48 0.02 0.03 -0.04 1.67 1.20 1ibsA1 ARG 101 HG3 -0.85 0.03 -0.05 -0.04 1.67 0.76 1ibsA1 ARG 101 HD2 -0.09 0.01 -0.03 -0.04 3.22 3.07 1ibsA1 ARG 101 HD3 -0.05 -0.07 -0.01 -0.04 3.22 3.05 1ibsA1 GLN 102 H 0.14 0.22 -0.25 -0.55 8.47 8.04 1ibsA1 GLN 102 HA 0.09 0.21 0.76 -0.75 4.36 4.67 1ibsA1 GLN 102 HB2 0.13 -0.06 0.11 -0.04 2.15 2.30 1ibsA1 GLN 102 HB3 0.13 -0.07 0.30 -0.04 2.02 2.34 1ibsA1 GLN 102 HG2 0.06 -0.01 0.08 -0.04 2.40 2.49 1ibsA1 GLN 102 HG3 0.04 -0.15 0.08 -0.04 2.39 2.32 1ibsA1 GLN 102 HE21 0.04 0.18 0.21 -0.04 6.97 7.35 1ibsA1 GLN 102 HE22 0.03 0.07 0.17 -0.04 7.69 7.92 1ibsA1 ASP 103 H 0.15 0.38 -0.34 -0.55 8.40 8.04 1ibsA1 ASP 103 HA 0.24 0.08 0.76 -0.75 4.63 4.96 1ibsA1 ASP 103 HB2 0.22 -0.00 0.06 -0.04 2.71 2.95 1ibsA1 ASP 103 HB3 0.22 0.03 -0.10 -0.04 2.70 2.81 1ibsA1 ARG 104 H 0.09 0.22 0.06 -0.55 8.46 8.28 1ibsA1 ARG 104 HA 0.07 0.15 0.50 -0.75 4.34 4.31 1ibsA1 ARG 104 HB2 0.05 0.03 0.09 -0.04 1.90 2.03 1ibsA1 ARG 104 HB3 0.08 0.10 -0.07 -0.04 1.80 1.87 1ibsA1 ARG 104 HG2 0.10 -0.16 -0.14 -0.04 1.67 1.42 1ibsA1 ARG 104 HG3 0.06 0.02 -0.18 -0.04 1.67 1.53 1ibsA1 ARG 104 HD2 0.04 0.08 -0.05 -0.04 3.22 3.25 1ibsA1 ARG 104 HD3 0.05 0.01 -0.07 -0.04 3.22 3.17 1ibsA1 LYS 105 H 0.03 0.20 0.04 -0.55 8.42 8.13 1ibsA1 LYS 105 HA 0.02 0.23 0.63 -0.75 4.32 4.45 1ibsA1 LYS 105 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 1ibsA1 LYS 105 HB3 0.01 0.07 -0.21 -0.04 1.79 1.62 1ibsA1 LYS 105 HG2 0.00 -0.05 -0.32 -0.04 1.46 1.06 1ibsA1 LYS 105 HG3 0.00 0.00 -0.08 -0.04 1.46 1.35 1ibsA1 LYS 105 HD2 -0.00 -0.15 -0.09 -0.04 1.69 1.41 1ibsA1 LYS 105 HD3 -0.01 0.08 -0.07 -0.04 1.68 1.64 1ibsA1 LYS 105 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1ibsA1 LYS 105 HE3 0.00 0.07 -0.12 -0.04 2.99 2.89 1ibsA1 SER 108 HA 0.01 -0.01 0.16 -0.75 4.49 3.90 1ibsA1 SER 108 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 1ibsA1 SER 108 HB3 0.00 0.02 0.04 -0.04 3.93 3.95 1ibsA1 ARG 109 H 0.00 0.17 0.03 -0.55 8.46 8.11 1ibsA1 ARG 109 HA -0.00 0.09 0.48 -0.75 4.34 4.16 1ibsA1 ARG 109 HB2 -0.00 0.05 -0.13 -0.04 1.90 1.77 1ibsA1 ARG 109 HB3 -0.00 -0.04 0.18 -0.04 1.80 1.90 1ibsA1 ARG 109 HG2 -0.00 -0.03 -0.02 -0.04 1.67 1.58 1ibsA1 ARG 109 HG3 -0.00 0.04 0.05 -0.04 1.67 1.71 1ibsA1 ARG 109 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.17 1ibsA1 ARG 109 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.16 1ibsA1 GLU 110 H -0.00 0.23 0.04 -0.55 8.60 8.33 1ibsA1 GLU 110 HA -0.00 0.20 0.90 -0.75 4.29 4.62 1ibsA1 GLU 110 HB2 0.01 0.00 -0.00 -0.04 2.09 2.05 1ibsA1 GLU 110 HB3 0.01 0.06 0.11 -0.04 1.99 2.13 1ibsA1 GLU 110 HG2 0.01 0.10 -0.24 -0.04 2.34 2.17 1ibsA1 GLU 110 HG3 0.01 -0.18 -0.12 -0.04 2.34 2.01 1ibsA1 PRO 111 HA -0.04 0.17 0.55 -0.51 4.44 4.61 1ibsA1 PRO 111 HB2 -0.07 -0.06 0.02 -0.04 2.28 2.13 1ibsA1 PRO 111 HB3 -0.04 0.09 0.06 -0.04 2.02 2.09 1ibsA1 PRO 111 HG2 -0.03 -0.08 -0.02 -0.04 2.03 1.86 1ibsA1 PRO 111 HG3 -0.04 0.05 0.06 -0.04 2.03 2.07 1ibsA1 PRO 111 HD2 -0.00 0.08 0.23 -0.04 3.68 3.95 1ibsA1 PRO 111 HD3 -0.01 0.18 0.20 -0.04 3.65 3.97 1ibsA1 ILE 112 H -0.07 0.19 -0.02 -0.55 8.25 7.81 1ibsA1 ILE 112 HA -0.01 0.23 0.64 -0.75 4.18 4.29 1ibsA1 ILE 112 HB -0.14 -0.01 0.16 -0.04 1.89 1.86 1ibsA1 ILE 112 HG12 -0.02 0.08 -0.40 -0.04 1.49 1.11 1ibsA1 ILE 112 HG13 -0.05 -0.01 -0.35 -0.04 1.21 0.76 1ibsA1 ILE 112 HG23 -0.14 -0.07 -0.07 -0.04 0.93 0.61 1ibsA1 ILE 112 HD13 -0.06 0.03 -0.12 -0.04 0.88 0.69 1ibsA1 THR 113 H -0.04 0.25 -0.07 -0.55 8.28 7.87 1ibsA1 THR 113 HA -0.14 -0.00 0.37 -0.75 4.39 3.86 1ibsA1 THR 113 HB -0.18 0.04 0.12 -0.04 4.32 4.26 1ibsA1 THR 113 HG23 -0.83 0.00 0.03 -0.04 1.22 0.38 1ibsA1 ALA 114 H 0.10 0.51 -0.11 -0.55 8.40 8.36 1ibsA1 ALA 114 HA 0.38 0.03 0.27 -0.75 4.34 4.27 1ibsA1 ALA 114 HB3 0.38 0.03 -0.03 -0.04 1.41 1.75 1ibsA1 LYS 115 H -0.16 0.36 -0.24 -0.55 8.42 7.83 1ibsA1 LYS 115 HA -0.38 0.11 0.55 -0.75 4.32 3.84 1ibsA1 LYS 115 HB2 -1.17 -0.01 0.09 -0.04 1.87 0.73 1ibsA1 LYS 115 HB3 -0.37 0.10 0.17 -0.04 1.79 1.64 1ibsA1 LYS 115 HG2 -0.36 0.00 -0.01 -0.04 1.46 1.05 1ibsA1 LYS 115 HG3 -0.27 -0.03 -0.21 -0.04 1.46 0.91 1ibsA1 LYS 115 HD2 -0.42 -0.04 0.18 -0.04 1.69 1.37 1ibsA1 LYS 115 HD3 -0.68 0.00 0.07 -0.04 1.68 1.03 1ibsA1 LYS 115 HE2 -0.18 -0.09 0.03 -0.04 2.99 2.71 1ibsA1 LYS 115 HE3 -0.12 0.24 0.09 -0.04 2.99 3.16 1ibsA1 LEU 116 H -0.12 0.33 0.02 -0.55 8.37 8.05 1ibsA1 LEU 116 HA -0.10 0.06 0.33 -0.75 4.35 3.89 1ibsA1 LEU 116 HB2 -0.09 -0.04 0.06 -0.04 1.64 1.52 1ibsA1 LEU 116 HB3 -0.09 -0.00 0.13 -0.04 1.64 1.63 1ibsA1 LEU 116 HG -0.04 0.00 -0.18 -0.04 1.64 1.38 1ibsA1 LEU 116 HD13 -0.06 0.01 0.00 -0.04 0.93 0.84 1ibsA1 LEU 116 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.72 1ibsA1 PHE 117 H 0.09 0.65 -0.25 -0.55 8.34 8.28 1ibsA1 PHE 117 HA -0.08 -0.02 0.28 -0.75 4.62 4.04 1ibsA1 PHE 117 HB2 -0.10 -0.03 0.05 -0.04 3.15 3.04 1ibsA1 PHE 117 HB3 -0.03 0.16 0.07 -0.04 3.06 3.23 1ibsA1 PHE 117 HD2 -0.27 0.02 -0.05 -0.04 7.28 6.94 1ibsA1 PHE 117 HE2 -0.17 -0.00 -0.04 -0.04 7.38 7.13 1ibsA1 PHE 117 HZ -0.06 0.01 -0.05 -0.04 7.32 7.17 1ibsA1 ALA 118 H -0.05 0.40 -0.18 -0.55 8.40 8.03 1ibsA1 ALA 118 HA -0.45 -0.04 0.37 -0.75 4.34 3.46 1ibsA1 ALA 118 HB3 -0.77 0.05 0.08 -0.04 1.41 0.72 1ibsA1 ASN 119 H -0.19 0.54 -0.13 -0.55 8.53 8.20 1ibsA1 ASN 119 HA -0.12 0.01 0.29 -0.75 4.76 4.19 1ibsA1 ASN 119 HB2 -0.11 0.11 0.16 -0.04 2.88 3.00 1ibsA1 ASN 119 HB3 -0.08 -0.05 0.03 -0.04 2.79 2.64 1ibsA1 ASN 119 HD21 -0.11 -0.01 -0.02 -0.04 7.03 6.85 1ibsA1 ASN 119 HD22 -0.10 -0.06 -0.02 -0.04 7.74 7.52 1ibsA1 LEU 120 H -0.14 0.44 -0.26 -0.55 8.37 7.86 1ibsA1 LEU 120 HA -0.06 0.04 0.48 -0.75 4.35 4.05 1ibsA1 LEU 120 HB2 -0.09 0.10 0.19 -0.04 1.64 1.80 1ibsA1 LEU 120 HB3 -0.03 -0.07 0.02 -0.04 1.64 1.52 1ibsA1 LEU 120 HG -0.03 0.26 -0.05 -0.04 1.64 1.78 1ibsA1 LEU 120 HD13 0.05 -0.04 -0.07 -0.04 0.93 0.83 1ibsA1 LEU 120 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 1ibsA1 LEU 121 H -0.33 0.68 0.02 -0.55 8.37 8.20 1ibsA1 LEU 121 HA -0.14 -0.03 0.35 -0.75 4.35 3.77 1ibsA1 LEU 121 HB2 -0.69 0.04 0.12 -0.04 1.64 1.06 1ibsA1 LEU 121 HB3 -0.11 0.14 0.12 -0.04 1.64 1.75 1ibsA1 LEU 121 HG -0.04 -0.00 -0.09 -0.04 1.64 1.46 1ibsA1 LEU 121 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.76 1ibsA1 LEU 121 HD23 -0.12 -0.02 -0.07 -0.04 0.89 0.65 1ibsA1 GLU 122 H -0.07 0.57 -0.12 -0.55 8.60 8.43 1ibsA1 GLU 122 HA 0.01 0.07 0.56 -0.75 4.29 4.17 1ibsA1 GLU 122 HB2 -0.03 0.07 0.06 -0.04 2.09 2.15 1ibsA1 GLU 122 HB3 0.01 0.02 0.00 -0.04 1.99 1.99 1ibsA1 GLU 122 HG2 0.13 -0.01 -0.02 -0.04 2.34 2.40 1ibsA1 GLU 122 HG3 0.07 0.18 0.02 -0.04 2.34 2.57 1ibsA1 THR 123 H -0.05 0.39 -0.21 -0.55 8.28 7.85 1ibsA1 THR 123 HA -0.02 0.02 0.40 -0.75 4.39 4.04 1ibsA1 THR 123 HB -0.04 0.09 0.21 -0.04 4.32 4.54 1ibsA1 THR 123 HG23 -0.02 -0.03 -0.08 -0.04 1.22 1.04 1ibsA1 ALA 124 H -0.04 0.56 -0.06 -0.55 8.40 8.32 1ibsA1 ALA 124 HA -0.02 -0.02 0.42 -0.75 4.34 3.96 1ibsA1 ALA 124 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.42 1ibsA1 GLY 125 H -0.02 0.18 -0.33 -0.55 8.43 7.71 1ibsA1 GLY 125 HA2 -0.01 0.11 0.15 -0.51 4.01 3.75 1ibsA1 GLY 125 HA3 -0.02 0.14 0.92 -0.51 4.01 4.54 1ibsA1 ALA 126 H -0.02 0.33 0.22 -0.55 8.40 8.38 1ibsA1 ALA 126 HA -0.03 0.05 0.45 -0.75 4.34 4.06 1ibsA1 ALA 126 HB3 -0.01 -0.04 0.01 -0.04 1.41 1.32 1ibsA1 THR 127 H -0.04 0.64 0.49 -0.55 8.28 8.82 1ibsA1 THR 127 HA -0.01 0.19 0.81 -0.75 4.39 4.62 1ibsA1 THR 127 HB -0.05 0.01 0.06 -0.04 4.32 4.30 1ibsA1 THR 127 HG23 -0.01 -0.00 -0.06 -0.04 1.22 1.10 1ibsA1 ARG 128 H -0.04 0.19 0.37 -0.55 8.46 8.43 1ibsA1 ARG 128 HA -0.04 0.20 0.37 -0.75 4.34 4.12 1ibsA1 ARG 128 HB2 -0.01 0.02 0.07 -0.04 1.90 1.93 1ibsA1 ARG 128 HB3 -0.01 0.16 0.09 -0.04 1.80 2.01 1ibsA1 ARG 128 HG2 -0.03 -0.04 -0.24 -0.04 1.67 1.32 1ibsA1 ARG 128 HG3 -0.03 -0.14 -0.16 -0.04 1.67 1.30 1ibsA1 ARG 128 HD2 0.05 -0.01 -0.16 -0.04 3.22 3.06 1ibsA1 ARG 128 HD3 0.05 -0.02 -0.17 -0.04 3.22 3.05 1ibsA1 VAL 129 H -0.10 0.64 0.37 -0.55 8.24 8.60 1ibsA1 VAL 129 HA -0.05 0.26 1.12 -0.75 4.13 4.71 1ibsA1 VAL 129 HB -0.45 0.03 0.05 -0.04 2.12 1.71 1ibsA1 VAL 129 HG13 -0.12 -0.03 -0.22 -0.04 0.97 0.55 1ibsA1 VAL 129 HG23 -0.21 -0.02 -0.20 -0.04 0.95 0.48 1ibsA1 ILE 130 H 0.03 0.68 0.43 -0.55 8.25 8.84 1ibsA1 ILE 130 HA 0.05 0.22 0.98 -0.75 4.18 4.67 1ibsA1 ILE 130 HB 0.10 -0.08 0.17 -0.04 1.89 2.04 1ibsA1 ILE 130 HG12 0.09 0.03 -0.04 -0.04 1.49 1.52 1ibsA1 ILE 130 HG13 0.09 -0.02 -0.41 -0.04 1.21 0.84 1ibsA1 ILE 130 HG23 0.10 -0.01 -0.09 -0.04 0.93 0.88 1ibsA1 ILE 130 HD13 0.15 0.00 -0.19 -0.04 0.88 0.80 1ibsA1 ALA 131 H 0.07 0.64 0.36 -0.55 8.40 8.92 1ibsA1 ALA 131 HA 0.11 0.32 0.96 -0.75 4.34 4.98 1ibsA1 ALA 131 HB3 -0.02 -0.02 -0.09 -0.04 1.41 1.24 1ibsA1 LEU 132 H 0.17 0.34 0.12 -0.55 8.37 8.45 1ibsA1 LEU 132 HA 0.23 0.36 0.99 -0.75 4.35 5.17 1ibsA1 LEU 132 HB2 0.17 -0.03 -0.14 -0.04 1.64 1.59 1ibsA1 LEU 132 HB3 0.26 0.22 0.20 -0.04 1.64 2.27 1ibsA1 LEU 132 HG 0.16 -0.05 -0.23 -0.04 1.64 1.48 1ibsA1 LEU 132 HD13 0.10 0.04 -0.30 -0.04 0.93 0.72 1ibsA1 LEU 132 HD23 0.13 0.00 -0.05 -0.04 0.89 0.93 1ibsA1 ASP 133 H 0.25 0.51 0.23 -0.55 8.40 8.85 1ibsA1 ASP 133 HA 0.28 0.03 0.41 -0.75 4.63 4.59 1ibsA1 ASP 133 HB2 0.16 0.06 -0.11 -0.04 2.71 2.77 1ibsA1 ASP 133 HB3 0.16 0.00 0.12 -0.04 2.70 2.94 1ibsA1 LEU 134 H 0.25 0.09 -0.07 -0.55 8.37 8.09 1ibsA1 LEU 134 HA 0.03 0.08 0.47 -0.75 4.35 4.18 1ibsA1 LEU 134 HB2 -0.14 0.02 -0.15 -0.04 1.64 1.33 1ibsA1 LEU 134 HB3 -0.20 -0.03 0.04 -0.04 1.64 1.41 1ibsA1 LEU 134 HG -0.58 -0.04 -0.15 -0.04 1.64 0.83 1ibsA1 LEU 134 HD13 -0.46 0.02 -0.10 -0.04 0.93 0.35 1ibsA1 LEU 134 HD23 -0.31 0.02 -0.10 -0.04 0.89 0.45 1ibsA1 HIS 135 H 0.15 0.12 0.14 -0.55 8.41 8.27 1ibsA1 HIS 135 HA 0.09 0.00 0.36 -0.75 4.63 4.34 1ibsA1 HIS 135 HB2 0.09 -0.10 -0.00 -0.04 3.26 3.21 1ibsA1 HIS 135 HB3 0.05 0.25 -0.02 -0.04 3.20 3.43 1ibsA1 HIS 135 HD2 0.06 0.13 0.07 -0.04 6.97 7.19 1ibsA1 HIS 135 HE1 0.06 -0.06 0.05 -0.04 7.75 7.76 1ibsA1 ALA 136 H -0.00 0.10 -0.28 -0.55 8.40 7.67 1ibsA1 ALA 136 HA -0.13 0.27 0.82 -0.75 4.34 4.55 1ibsA1 ALA 136 HB3 -0.09 0.01 0.04 -0.04 1.41 1.33 1ibsA1 PRO 137 HA 0.00 0.05 0.48 -0.51 4.44 4.47 1ibsA1 PRO 137 HB2 -0.02 0.09 -0.01 -0.04 2.28 2.30 1ibsA1 PRO 137 HB3 0.03 0.04 0.10 -0.04 2.02 2.16 1ibsA1 PRO 137 HG2 -0.05 0.03 0.07 -0.04 2.03 2.05 1ibsA1 PRO 137 HG3 -0.03 0.07 0.07 -0.04 2.03 2.10 1ibsA1 PRO 137 HD2 -0.08 0.14 0.24 -0.04 3.68 3.94 1ibsA1 PRO 137 HD3 -0.02 0.19 0.02 -0.04 3.65 3.80 1ibsA1 GLN 138 H -0.13 0.10 -0.39 -0.55 8.47 7.51 1ibsA1 GLN 138 HA -0.14 0.22 0.61 -0.75 4.36 4.30 1ibsA1 GLN 138 HB2 -0.19 0.06 0.05 -0.04 2.15 2.04 1ibsA1 GLN 138 HB3 -0.09 0.07 0.05 -0.04 2.02 2.00 1ibsA1 GLN 138 HG2 -0.14 -0.05 -0.05 -0.04 2.40 2.12 1ibsA1 GLN 138 HG3 -0.07 0.08 -0.02 -0.04 2.39 2.34 1ibsA1 GLN 138 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.90 1ibsA1 GLN 138 HE22 -0.04 0.06 -0.01 -0.04 7.69 7.66 1ibsA1 ILE 139 H -0.30 0.44 -0.36 -0.55 8.25 7.47 1ibsA1 ILE 139 HA -1.58 0.09 0.35 -0.75 4.18 2.29 1ibsA1 ILE 139 HB -0.31 0.04 0.07 -0.04 1.89 1.65 1ibsA1 ILE 139 HG12 -0.14 0.03 0.02 -0.04 1.49 1.35 1ibsA1 ILE 139 HG13 -0.21 0.00 0.10 -0.04 1.21 1.07 1ibsA1 ILE 139 HG23 -0.11 -0.00 -0.07 -0.04 0.93 0.70 1ibsA1 ILE 139 HD13 -0.03 -0.00 0.08 -0.04 0.88 0.89 1ibsA1 GLN 140 H -0.22 0.22 -0.44 -0.55 8.47 7.48 1ibsA1 GLN 140 HA -0.02 0.00 0.22 -0.75 4.36 3.82 1ibsA1 GLN 140 HB2 -0.12 0.10 0.14 -0.04 2.15 2.23 1ibsA1 GLN 140 HB3 -0.06 0.04 -0.02 -0.04 2.02 1.93 1ibsA1 GLN 140 HG2 -0.01 0.07 -0.05 -0.04 2.40 2.37 1ibsA1 GLN 140 HG3 -0.08 -0.07 -0.03 -0.04 2.39 2.17 1ibsA1 GLN 140 HE21 0.03 -0.04 0.03 -0.04 6.97 6.95 1ibsA1 GLN 140 HE22 0.02 0.12 0.02 -0.04 7.69 7.81 1ibsA1 GLY 141 H -0.19 0.40 -0.63 -0.55 8.43 7.46 1ibsA1 GLY 141 HA2 0.05 0.17 0.59 -0.51 4.01 4.31 1ibsA1 GLY 141 HA3 -0.01 -0.02 0.31 -0.51 4.01 3.78 1ibsA1 PHE 142 H 0.04 0.74 -0.24 -0.55 8.34 8.33 1ibsA1 PHE 142 HA -0.07 0.05 0.51 -0.75 4.62 4.36 1ibsA1 PHE 142 HB2 -0.18 0.13 0.09 -0.04 3.15 3.15 1ibsA1 PHE 142 HB3 -0.24 -0.09 0.12 -0.04 3.06 2.82 1ibsA1 PHE 142 HD2 -0.02 0.06 -0.17 -0.04 7.28 7.10 1ibsA1 PHE 142 HE2 0.01 -0.05 -0.05 -0.04 7.38 7.25 1ibsA1 PHE 142 HZ 0.00 0.15 0.01 -0.04 7.32 7.44 1ibsA1 PHE 143 H 0.30 0.23 -0.39 -0.55 8.34 7.93 1ibsA1 PHE 143 HA 0.06 0.11 0.80 -0.75 4.62 4.83 1ibsA1 PHE 143 HB2 0.03 0.17 0.00 -0.04 3.15 3.31 1ibsA1 PHE 143 HB3 0.03 -0.09 0.02 -0.04 3.06 2.98 1ibsA1 PHE 143 HD2 0.02 0.06 -0.06 -0.04 7.28 7.27 1ibsA1 PHE 143 HE2 0.03 -0.03 -0.09 -0.04 7.38 7.24 1ibsA1 PHE 143 HZ 0.38 -0.06 -0.09 -0.04 7.32 7.50 1ibsA1 ASP 144 H 0.18 0.03 0.14 -0.55 8.40 8.20 1ibsA1 ASP 144 HA 0.09 0.22 0.85 -0.75 4.63 5.04 1ibsA1 ASP 144 HB2 0.05 -0.03 -0.02 -0.04 2.71 2.68 1ibsA1 ASP 144 HB3 0.04 -0.00 0.10 -0.04 2.70 2.80 1ibsA1 ILE 145 H 0.18 -0.12 0.10 -0.55 8.25 7.85 1ibsA1 ILE 145 HA 0.04 0.21 0.76 -0.75 4.18 4.44 1ibsA1 ILE 145 HB 0.02 0.30 -0.07 -0.04 1.89 2.10 1ibsA1 ILE 145 HG12 0.23 -0.23 0.01 -0.04 1.49 1.46 1ibsA1 ILE 145 HG13 -0.02 0.07 -0.34 -0.04 1.21 0.88 1ibsA1 ILE 145 HG23 0.05 0.01 -0.04 -0.04 0.93 0.92 1ibsA1 ILE 145 HD13 0.06 -0.02 -0.30 -0.04 0.88 0.58 1ibsA1 PRO 146 HA 0.01 0.05 0.43 -0.51 4.44 4.42 1ibsA1 PRO 146 HB2 0.01 -0.02 0.07 -0.04 2.28 2.29 1ibsA1 PRO 146 HB3 0.02 -0.00 0.07 -0.04 2.02 2.06 1ibsA1 PRO 146 HG2 0.01 0.06 0.11 -0.04 2.03 2.17 1ibsA1 PRO 146 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1ibsA1 PRO 146 HD2 0.00 0.36 0.37 -0.04 3.68 4.37 1ibsA1 PRO 146 HD3 0.02 0.14 0.29 -0.04 3.65 4.05 1ibsA1 ILE 147 H -0.01 0.24 0.19 -0.55 8.25 8.12 1ibsA1 ILE 147 HA -0.09 0.28 0.96 -0.75 4.18 4.58 1ibsA1 ILE 147 HB -0.36 0.04 -0.14 -0.04 1.89 1.39 1ibsA1 ILE 147 HG12 -0.11 -0.04 -0.42 -0.04 1.49 0.87 1ibsA1 ILE 147 HG13 -0.22 -0.00 -0.17 -0.04 1.21 0.78 1ibsA1 ILE 147 HG23 -0.04 0.03 0.05 -0.04 0.93 0.92 1ibsA1 ILE 147 HD13 -0.36 -0.03 -0.14 -0.04 0.88 0.30 1ibsA1 ASP 148 H 0.00 0.62 0.36 -0.55 8.40 8.84 1ibsA1 ASP 148 HA 0.08 0.12 0.90 -0.75 4.63 4.98 1ibsA1 ASP 148 HB2 0.09 -0.00 0.17 -0.04 2.71 2.92 1ibsA1 ASP 148 HB3 0.14 -0.01 -0.04 -0.04 2.70 2.74 1ibsA1 HIS 149 H 0.13 0.22 0.09 -0.55 8.41 8.31 1ibsA1 HIS 149 HA 0.01 0.16 0.95 -0.75 4.63 4.99 1ibsA1 HIS 149 HB2 -0.05 0.02 -0.08 -0.04 3.26 3.12 1ibsA1 HIS 149 HB3 -0.09 0.01 0.15 -0.04 3.20 3.24 1ibsA1 HIS 149 HD2 0.01 0.35 -0.08 -0.04 6.97 7.21 1ibsA1 HIS 149 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.67 1ibsA1 LEU 150 H 0.23 0.69 0.36 -0.55 8.37 9.10 1ibsA1 LEU 150 HA 0.19 0.14 0.72 -0.75 4.35 4.65 1ibsA1 LEU 150 HB2 0.14 -0.07 0.05 -0.04 1.64 1.71 1ibsA1 LEU 150 HB3 0.15 0.04 0.07 -0.04 1.64 1.87 1ibsA1 LEU 150 HG 0.15 0.04 -0.01 -0.04 1.64 1.78 1ibsA1 LEU 150 HD13 0.10 -0.01 -0.15 -0.04 0.93 0.83 1ibsA1 LEU 150 HD23 0.20 0.01 -0.17 -0.04 0.89 0.89 1ibsA1 MET 151 H 0.02 0.29 0.24 -0.55 8.47 8.47 1ibsA1 MET 151 HA -0.15 0.00 0.89 -0.75 4.52 4.50 1ibsA1 MET 151 HB2 -0.08 0.09 0.12 -0.04 2.15 2.23 1ibsA1 MET 151 HB3 -0.11 -0.12 0.07 -0.04 2.03 1.83 1ibsA1 MET 151 HG2 -0.47 -0.02 -0.06 -0.04 2.63 2.04 1ibsA1 MET 151 HG3 -0.46 0.15 -0.03 -0.04 2.56 2.18 1ibsA1 MET 151 HE3 -0.17 0.02 0.03 -0.04 2.10 1.93 1ibsA1 GLY 152 H -0.02 0.08 0.17 -0.55 8.43 8.12 1ibsA1 GLY 152 HA2 0.02 0.25 0.72 -0.51 4.01 4.49 1ibsA1 GLY 152 HA3 0.00 0.04 0.26 -0.51 4.01 3.80 1ibsA1 VAL 153 H -0.01 0.05 0.04 -0.55 8.24 7.77 1ibsA1 VAL 153 HA 0.03 0.05 0.31 -0.75 4.13 3.76 1ibsA1 VAL 153 HB -0.01 0.07 0.07 -0.04 2.12 2.21 1ibsA1 VAL 153 HG13 0.02 0.02 -0.19 -0.04 0.97 0.77 1ibsA1 VAL 153 HG23 -0.00 -0.01 0.02 -0.04 0.95 0.92 1ibsA1 PRO 154 HA 0.03 0.07 0.31 -0.51 4.44 4.33 1ibsA1 PRO 154 HB2 0.03 0.04 -0.01 -0.04 2.28 2.31 1ibsA1 PRO 154 HB3 0.02 0.09 0.03 -0.04 2.02 2.12 1ibsA1 PRO 154 HG2 0.05 0.11 0.01 -0.04 2.03 2.16 1ibsA1 PRO 154 HG3 0.02 0.08 0.03 -0.04 2.03 2.12 1ibsA1 PRO 154 HD2 0.02 0.08 -0.36 -0.04 3.68 3.37 1ibsA1 PRO 154 HD3 -0.00 0.05 0.02 -0.04 3.65 3.67 1ibsA1 ILE 155 H 0.03 0.22 -0.41 -0.55 8.25 7.54 1ibsA1 ILE 155 HA 0.02 0.06 0.30 -0.75 4.18 3.81 1ibsA1 ILE 155 HB 0.02 0.11 0.08 -0.04 1.89 2.06 1ibsA1 ILE 155 HG12 0.01 0.02 0.01 -0.04 1.49 1.49 1ibsA1 ILE 155 HG13 0.02 -0.01 0.05 -0.04 1.21 1.23 1ibsA1 ILE 155 HG23 -0.01 -0.00 -0.17 -0.04 0.93 0.70 1ibsA1 ILE 155 HD13 0.01 0.00 0.00 -0.04 0.88 0.86 1ibsA1 LEU 156 H 0.05 0.31 -0.05 -0.55 8.37 8.14 1ibsA1 LEU 156 HA 0.10 0.06 0.42 -0.75 4.35 4.18 1ibsA1 LEU 156 HB2 0.14 0.04 -0.00 -0.04 1.64 1.78 1ibsA1 LEU 156 HB3 0.27 0.01 -0.04 -0.04 1.64 1.83 1ibsA1 LEU 156 HG 0.05 0.08 -0.03 -0.04 1.64 1.69 1ibsA1 LEU 156 HD13 0.08 -0.03 -0.22 -0.04 0.93 0.72 1ibsA1 LEU 156 HD23 0.04 0.00 -0.17 -0.04 0.89 0.72 1ibsA1 GLY 157 H 0.08 0.61 -0.17 -0.55 8.43 8.41 1ibsA1 GLY 157 HA2 0.14 0.02 0.33 -0.51 4.01 3.99 1ibsA1 GLY 157 HA3 0.06 0.06 0.29 -0.51 4.01 3.91 1ibsA1 GLU 158 H 0.05 0.62 -0.12 -0.55 8.60 8.60 1ibsA1 GLU 158 HA 0.02 -0.00 0.22 -0.75 4.29 3.77 1ibsA1 GLU 158 HB2 0.02 -0.00 0.09 -0.04 2.09 2.15 1ibsA1 GLU 158 HB3 0.03 0.15 0.12 -0.04 1.99 2.25 1ibsA1 GLU 158 HG2 0.02 0.01 -0.20 -0.04 2.34 2.13 1ibsA1 GLU 158 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 1ibsA1 TYR 159 H 0.10 0.32 -0.38 -0.55 8.29 7.78 1ibsA1 TYR 159 HA -0.13 0.06 0.50 -0.75 4.56 4.23 1ibsA1 TYR 159 HB2 -0.16 -0.04 0.06 -0.04 3.06 2.88 1ibsA1 TYR 159 HB3 -0.24 0.05 0.12 -0.04 2.98 2.87 1ibsA1 TYR 159 HD2 -0.49 -0.00 -0.06 -0.04 7.15 6.56 1ibsA1 TYR 159 HE2 -0.30 -0.01 -0.10 -0.04 6.85 6.40 1ibsA1 PHE 160 H 0.03 0.55 -0.15 -0.55 8.34 8.22 1ibsA1 PHE 160 HA -0.40 0.08 0.54 -0.75 4.62 4.09 1ibsA1 PHE 160 HB2 -0.06 0.09 0.14 -0.04 3.15 3.28 1ibsA1 PHE 160 HB3 -0.13 -0.02 -0.06 -0.04 3.06 2.81 1ibsA1 PHE 160 HD2 -0.17 0.03 -0.11 -0.04 7.28 6.99 1ibsA1 PHE 160 HE2 -0.18 -0.04 -0.12 -0.04 7.38 6.99 1ibsA1 PHE 160 HZ 0.16 -0.02 -0.17 -0.04 7.32 7.25 1ibsA1 GLU 161 H 0.03 0.78 0.06 -0.55 8.60 8.93 1ibsA1 GLU 161 HA -0.01 0.03 0.28 -0.75 4.29 3.84 1ibsA1 GLU 161 HB2 0.01 0.06 -0.03 -0.04 2.09 2.10 1ibsA1 GLU 161 HB3 -0.01 0.05 -0.05 -0.04 1.99 1.93 1ibsA1 GLU 161 HG2 -0.01 0.02 -0.04 -0.04 2.34 2.27 1ibsA1 GLU 161 HG3 0.00 -0.02 -0.11 -0.04 2.34 2.18 1ibsA1 GLY 162 H -0.08 0.39 -0.40 -0.55 8.43 7.80 1ibsA1 GLY 162 HA2 -0.05 -0.01 0.26 -0.51 4.01 3.69 1ibsA1 GLY 162 HA3 -0.08 0.04 0.24 -0.51 4.01 3.69 1ibsA1 LYS 163 H -0.22 0.32 -0.55 -0.55 8.42 7.41 1ibsA1 LYS 163 HA -0.18 0.00 0.28 -0.75 4.32 3.68 1ibsA1 LYS 163 HB2 -0.27 0.19 0.13 -0.04 1.87 1.88 1ibsA1 LYS 163 HB3 -0.23 -0.08 -0.08 -0.04 1.79 1.35 1ibsA1 LYS 163 HG2 -0.48 -0.02 -0.03 -0.04 1.46 0.88 1ibsA1 LYS 163 HG3 -0.96 0.01 0.00 -0.04 1.46 0.47 1ibsA1 LYS 163 HD2 -0.36 -0.05 -0.07 -0.04 1.69 1.16 1ibsA1 LYS 163 HD3 -0.18 0.02 -0.02 -0.04 1.68 1.45 1ibsA1 LYS 163 HE2 -0.37 -0.04 -0.09 -0.04 2.99 2.44 1ibsA1 LYS 163 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.83 1ibsA1 ASN 164 H -0.07 0.36 -0.34 -0.55 8.53 7.93 1ibsA1 ASN 164 HA -0.04 0.02 0.35 -0.75 4.76 4.33 1ibsA1 ASN 164 HB2 -0.04 0.06 0.20 -0.04 2.88 3.07 1ibsA1 ASN 164 HB3 -0.03 -0.09 0.10 -0.04 2.79 2.73 1ibsA1 ASN 164 HD21 -0.04 -0.07 -0.01 -0.04 7.03 6.88 1ibsA1 ASN 164 HD22 -0.04 0.04 0.07 -0.04 7.74 7.77 1ibsA1 LEU 165 H -0.05 0.13 -0.01 -0.55 8.37 7.89 1ibsA1 LEU 165 HA -0.02 0.17 0.73 -0.75 4.35 4.48 1ibsA1 LEU 165 HB2 -0.05 -0.02 -0.16 -0.04 1.64 1.37 1ibsA1 LEU 165 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.56 1ibsA1 LEU 165 HG -0.24 -0.04 -0.14 -0.04 1.64 1.18 1ibsA1 LEU 165 HD13 -0.19 0.03 -0.27 -0.04 0.93 0.47 1ibsA1 LEU 165 HD23 -0.08 -0.02 -0.13 -0.04 0.89 0.62 1ibsA1 GLU 166 H 0.01 0.13 0.07 -0.55 8.60 8.26 1ibsA1 GLU 166 HA -0.01 0.19 0.81 -0.75 4.29 4.54 1ibsA1 GLU 166 HB2 0.01 0.00 0.05 -0.04 2.09 2.10 1ibsA1 GLU 166 HB3 0.00 0.05 -0.09 -0.04 1.99 1.92 1ibsA1 GLU 166 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.28 1ibsA1 GLU 166 HG3 -0.01 0.05 -0.11 -0.04 2.34 2.24 1ibsA1 ASP 167 H -0.01 0.10 0.13 -0.55 8.40 8.08 1ibsA1 ASP 167 HA -0.01 0.03 0.41 -0.75 4.63 4.30 1ibsA1 ASP 167 HB2 -0.01 0.04 0.08 -0.04 2.71 2.79 1ibsA1 ASP 167 HB3 -0.01 -0.02 0.14 -0.04 2.70 2.77 1ibsA1 ILE 168 H -0.02 0.10 -0.06 -0.55 8.25 7.72 1ibsA1 ILE 168 HA -0.01 0.30 0.98 -0.75 4.18 4.70 1ibsA1 ILE 168 HB -0.05 0.06 -0.00 -0.04 1.89 1.85 1ibsA1 ILE 168 HG12 -0.05 0.01 -0.62 -0.04 1.49 0.78 1ibsA1 ILE 168 HG13 -0.08 -0.07 -0.20 -0.04 1.21 0.81 1ibsA1 ILE 168 HG23 -0.03 -0.01 -0.31 -0.04 0.93 0.54 1ibsA1 ILE 168 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.70 1ibsA1 VAL 169 H -0.03 0.56 0.29 -0.55 8.24 8.52 1ibsA1 VAL 169 HA -0.03 0.24 0.78 -0.75 4.13 4.36 1ibsA1 VAL 169 HB -0.02 0.04 -0.17 -0.04 2.12 1.93 1ibsA1 VAL 169 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.74 1ibsA1 VAL 169 HG23 -0.02 0.02 -0.31 -0.04 0.95 0.60 1ibsA1 ILE 170 H -0.04 0.76 0.28 -0.55 8.25 8.71 1ibsA1 ILE 170 HA -0.07 0.13 0.93 -0.75 4.18 4.41 1ibsA1 ILE 170 HB -0.04 -0.00 0.05 -0.04 1.89 1.85 1ibsA1 ILE 170 HG12 -0.05 0.09 -0.14 -0.04 1.49 1.34 1ibsA1 ILE 170 HG13 -0.05 -0.04 -0.29 -0.04 1.21 0.78 1ibsA1 ILE 170 HG23 -0.05 0.00 -0.06 -0.04 0.93 0.78 1ibsA1 ILE 170 HD13 -0.12 0.00 -0.24 -0.04 0.88 0.49 1ibsA1 VAL 171 H -0.05 0.70 0.37 -0.55 8.24 8.71 1ibsA1 VAL 171 HA -0.03 0.40 1.18 -0.75 4.13 4.93 1ibsA1 VAL 171 HB -0.02 -0.05 -0.05 -0.04 2.12 1.95 1ibsA1 VAL 171 HG13 -0.02 -0.03 -0.39 -0.04 0.97 0.48 1ibsA1 VAL 171 HG23 -0.02 0.03 -0.38 -0.04 0.95 0.54 1ibsA1 SER 172 H -0.03 0.62 0.37 -0.55 8.46 8.87 1ibsA1 SER 172 HA -0.01 0.20 0.86 -0.75 4.49 4.78 1ibsA1 SER 172 HB2 -0.02 0.03 -0.09 -0.04 3.95 3.83 1ibsA1 SER 172 HB3 -0.04 0.04 0.21 -0.04 3.93 4.10 1ibsA1 PRO 173 HA -0.01 0.11 0.35 -0.51 4.44 4.38 1ibsA1 PRO 173 HB2 0.03 -0.07 0.00 -0.04 2.28 2.20 1ibsA1 PRO 173 HB3 0.02 -0.01 0.01 -0.04 2.02 2.00 1ibsA1 PRO 173 HG2 0.03 -0.03 -0.06 -0.04 2.03 1.93 1ibsA1 PRO 173 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 1ibsA1 PRO 173 HD2 0.02 -0.02 0.33 -0.04 3.68 3.97 1ibsA1 PRO 173 HD3 0.00 0.41 0.52 -0.04 3.65 4.54 1ibsA1 ASP 174 H -0.00 0.05 -0.24 -0.55 8.40 7.67 1ibsA1 ASP 174 HA -0.05 0.41 0.81 -0.75 4.63 5.05 1ibsA1 ASP 174 HB2 0.15 -0.03 0.20 -0.04 2.71 2.99 1ibsA1 ASP 174 HB3 0.07 0.13 -0.13 -0.04 2.70 2.73 1ibsA1 HIS 175 H 0.28 0.24 0.20 -0.55 8.41 8.59 1ibsA1 HIS 175 HA 0.01 0.13 0.26 -0.75 4.63 4.28 1ibsA1 HIS 175 HB2 0.02 -0.01 0.09 -0.04 3.26 3.32 1ibsA1 HIS 175 HB3 0.01 0.06 0.12 -0.04 3.20 3.35 1ibsA1 HIS 175 HD2 0.01 0.03 0.02 -0.04 6.97 6.98 1ibsA1 HIS 175 HE1 0.01 0.12 0.03 -0.04 7.75 7.88 1ibsA1 GLY 176 H 0.10 0.01 -0.26 -0.55 8.43 7.73 1ibsA1 GLY 176 HA2 0.04 0.27 0.89 -0.51 4.01 4.70 1ibsA1 GLY 176 HA3 0.05 0.03 0.35 -0.51 4.01 3.93 1ibsA1 GLY 177 H 0.04 0.23 -0.07 -0.55 8.43 8.08 1ibsA1 GLY 177 HA2 0.02 0.05 0.43 -0.51 4.01 4.00 1ibsA1 GLY 177 HA3 0.02 0.06 0.40 -0.51 4.01 3.98 1ibsA1 VAL 178 H 0.00 0.22 -0.37 -0.55 8.24 7.55 1ibsA1 VAL 178 HA -0.01 0.05 0.21 -0.75 4.13 3.61 1ibsA1 VAL 178 HB -0.00 0.06 0.01 -0.04 2.12 2.14 1ibsA1 VAL 178 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.82 1ibsA1 VAL 178 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.89 1ibsA1 THR 179 H -0.01 0.21 -0.26 -0.55 8.28 7.67 1ibsA1 THR 179 HA -0.01 0.12 0.42 -0.75 4.39 4.16 1ibsA1 THR 179 HB -0.02 -0.04 0.12 -0.04 4.32 4.35 1ibsA1 THR 179 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.14 1ibsA1 ARG 180 H -0.01 0.15 -0.03 -0.55 8.46 8.02 1ibsA1 ARG 180 HA -0.01 0.00 0.31 -0.75 4.34 3.89 1ibsA1 ARG 180 HB2 0.01 -0.03 0.11 -0.04 1.90 1.94 1ibsA1 ARG 180 HB3 0.01 0.12 0.15 -0.04 1.80 2.03 1ibsA1 ARG 180 HG2 0.00 0.08 -0.36 -0.04 1.67 1.35 1ibsA1 ARG 180 HG3 0.00 -0.06 -0.03 -0.04 1.67 1.54 1ibsA1 ARG 180 HD2 0.03 -0.03 -0.32 -0.04 3.22 2.85 1ibsA1 ARG 180 HD3 0.02 0.03 -0.25 -0.04 3.22 2.99 1ibsA1 ALA 181 H -0.01 0.60 -0.22 -0.55 8.40 8.22 1ibsA1 ALA 181 HA -0.02 0.00 0.20 -0.75 4.34 3.77 1ibsA1 ALA 181 HB3 -0.02 0.03 -0.13 -0.04 1.41 1.25 1ibsA1 ARG 182 H -0.02 0.46 -0.32 -0.55 8.46 8.03 1ibsA1 ARG 182 HA -0.02 0.03 0.33 -0.75 4.34 3.93 1ibsA1 ARG 182 HB2 -0.01 0.11 0.19 -0.04 1.90 2.14 1ibsA1 ARG 182 HB3 -0.02 0.03 0.17 -0.04 1.80 1.95 1ibsA1 ARG 182 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.58 1ibsA1 ARG 182 HG3 -0.01 -0.00 0.02 -0.04 1.67 1.63 1ibsA1 ARG 182 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.14 1ibsA1 ARG 182 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.15 1ibsA1 LYS 183 H -0.02 0.52 -0.02 -0.55 8.42 8.36 1ibsA1 LYS 183 HA -0.02 0.01 0.31 -0.75 4.32 3.87 1ibsA1 LYS 183 HB2 -0.02 0.10 0.17 -0.04 1.87 2.08 1ibsA1 LYS 183 HB3 -0.02 -0.08 0.03 -0.04 1.79 1.68 1ibsA1 LYS 183 HG2 -0.03 0.02 0.04 -0.04 1.46 1.44 1ibsA1 LYS 183 HG3 -0.02 0.11 0.02 -0.04 1.46 1.53 1ibsA1 LYS 183 HD2 -0.04 -0.07 -0.02 -0.04 1.69 1.52 1ibsA1 LYS 183 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.56 1ibsA1 LYS 183 HE2 -0.05 0.05 -0.01 -0.04 2.99 2.94 1ibsA1 LYS 183 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1ibsA1 LEU 184 H -0.01 0.45 -0.27 -0.55 8.37 7.99 1ibsA1 LEU 184 HA -0.00 -0.03 0.42 -0.75 4.35 3.98 1ibsA1 LEU 184 HB2 -0.01 -0.09 -0.01 -0.04 1.64 1.49 1ibsA1 LEU 184 HB3 -0.03 0.12 0.01 -0.04 1.64 1.71 1ibsA1 LEU 184 HG -0.04 0.03 -0.18 -0.04 1.64 1.41 1ibsA1 LEU 184 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 1ibsA1 LEU 184 HD23 -0.10 0.00 -0.15 -0.04 0.89 0.60 1ibsA1 ALA 185 H -0.02 0.71 -0.04 -0.55 8.40 8.50 1ibsA1 ALA 185 HA -0.03 -0.04 0.30 -0.75 4.34 3.81 1ibsA1 ALA 185 HB3 -0.02 0.07 -0.02 -0.04 1.41 1.40 1ibsA1 ASP 186 H -0.01 0.67 -0.17 -0.55 8.40 8.34 1ibsA1 ASP 186 HA -0.01 0.03 0.37 -0.75 4.63 4.27 1ibsA1 ASP 186 HB2 -0.01 0.11 0.11 -0.04 2.71 2.88 1ibsA1 ASP 186 HB3 -0.01 -0.03 -0.02 -0.04 2.70 2.60 1ibsA1 ARG 187 H -0.01 0.31 -0.19 -0.55 8.46 8.02 1ibsA1 ARG 187 HA -0.00 -0.00 0.36 -0.75 4.34 3.95 1ibsA1 ARG 187 HB2 0.01 0.14 0.25 -0.04 1.90 2.25 1ibsA1 ARG 187 HB3 0.01 -0.04 0.05 -0.04 1.80 1.78 1ibsA1 ARG 187 HG2 0.00 0.10 0.07 -0.04 1.67 1.81 1ibsA1 ARG 187 HG3 0.02 -0.14 -0.00 -0.04 1.67 1.50 1ibsA1 ARG 187 HD2 0.00 0.05 0.01 -0.04 3.22 3.24 1ibsA1 ARG 187 HD3 0.01 -0.08 -0.00 -0.04 3.22 3.10 1ibsA1 LEU 188 H -0.01 0.32 0.01 -0.55 8.37 8.15 1ibsA1 LEU 188 HA -0.01 0.03 0.17 -0.75 4.35 3.78 1ibsA1 LEU 188 HB2 -0.03 0.03 -0.03 -0.04 1.64 1.57 1ibsA1 LEU 188 HB3 -0.02 0.02 0.06 -0.04 1.64 1.65 1ibsA1 LEU 188 HG -0.01 0.01 -0.12 -0.04 1.64 1.47 1ibsA1 LEU 188 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.83 1ibsA1 LEU 188 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 1ibsA1 LYS 189 H -0.01 0.30 -1.20 -0.55 8.42 6.95 1ibsA1 LYS 189 HA -0.01 -0.01 0.32 -0.75 4.32 3.87 1ibsA1 LYS 189 HB2 -0.01 0.02 -0.19 -0.04 1.87 1.64 1ibsA1 LYS 189 HB3 -0.01 -0.10 0.30 -0.04 1.79 1.94 1ibsA1 LYS 189 HG2 -0.01 -0.12 0.06 -0.04 1.46 1.35 1ibsA1 LYS 189 HG3 -0.01 -0.04 0.10 -0.04 1.46 1.47 1ibsA1 LYS 189 HD2 -0.01 -0.16 0.07 -0.04 1.69 1.56 1ibsA1 LYS 189 HD3 -0.01 0.45 0.20 -0.04 1.68 2.29 1ibsA1 LYS 189 HE2 -0.01 -0.10 0.05 -0.04 2.99 2.89 1ibsA1 LYS 189 HE3 -0.01 0.10 -0.05 -0.04 2.99 2.99 1ibsA1 ALA 190 H -0.02 0.60 0.01 -0.55 8.40 8.44 1ibsA1 ALA 190 HA -0.02 0.20 0.90 -0.75 4.34 4.66 1ibsA1 ALA 190 HB3 -0.03 0.02 -0.12 -0.04 1.41 1.23 1ibsA1 PRO 191 HA -0.02 0.07 0.68 -0.51 4.44 4.66 1ibsA1 PRO 191 HB2 -0.01 0.05 0.07 -0.04 2.28 2.35 1ibsA1 PRO 191 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.06 1ibsA1 PRO 191 HG2 -0.02 -0.02 0.07 -0.04 2.03 2.02 1ibsA1 PRO 191 HG3 -0.01 0.02 0.05 -0.04 2.03 2.04 1ibsA1 PRO 191 HD2 -0.02 0.45 0.37 -0.04 3.68 4.44 1ibsA1 PRO 191 HD3 -0.02 0.12 0.15 -0.04 3.65 3.86 1ibsA1 ILE 192 H -0.02 0.13 0.21 -0.55 8.25 8.03 1ibsA1 ILE 192 HA -0.03 0.41 1.11 -0.75 4.18 4.92 1ibsA1 ILE 192 HB -0.02 -0.03 0.00 -0.04 1.89 1.80 1ibsA1 ILE 192 HG12 -0.02 -0.04 0.08 -0.04 1.49 1.48 1ibsA1 ILE 192 HG13 -0.02 0.00 -0.25 -0.04 1.21 0.90 1ibsA1 ILE 192 HG23 -0.02 -0.00 -0.24 -0.04 0.93 0.63 1ibsA1 ILE 192 HD13 -0.02 -0.01 -0.06 -0.04 0.88 0.75 1ibsA1 ALA 193 H -0.03 0.58 0.42 -0.55 8.40 8.84 1ibsA1 ALA 193 HA -0.02 0.21 0.72 -0.75 4.34 4.49 1ibsA1 ALA 193 HB3 -0.02 0.02 -0.15 -0.04 1.41 1.22 1ibsA1 ILE 194 H -0.04 0.48 0.30 -0.55 8.25 8.45 1ibsA1 ILE 194 HA -0.05 0.12 1.07 -0.75 4.18 4.57 1ibsA1 ILE 194 HB -0.10 0.02 0.02 -0.04 1.89 1.80 1ibsA1 ILE 194 HG12 -0.07 -0.00 -0.07 -0.04 1.49 1.30 1ibsA1 ILE 194 HG13 -0.15 0.02 -0.85 -0.04 1.21 0.20 1ibsA1 ILE 194 HG23 -0.05 0.01 -0.19 -0.04 0.93 0.66 1ibsA1 ILE 194 HD13 -0.14 -0.02 -0.14 -0.04 0.88 0.55 1ibsA1 ILE 195 H -0.07 0.51 0.10 -0.55 8.25 8.23 1ibsA1 ILE 195 HA -0.04 0.22 0.68 -0.75 4.18 4.28 1ibsA1 ILE 195 HB -0.04 0.19 0.20 -0.04 1.89 2.21 1ibsA1 ILE 195 HG12 -0.02 -0.04 -0.18 -0.04 1.49 1.20 1ibsA1 ILE 195 HG13 -0.01 -0.07 -0.05 -0.04 1.21 1.04 1ibsA1 ILE 195 HG23 -0.01 -0.04 -0.14 -0.04 0.93 0.70 1ibsA1 ILE 195 HD13 -0.01 0.03 -0.22 -0.04 0.88 0.63 1ibsA1 ASP 196 H -0.05 0.78 0.20 -0.55 8.40 8.79 1ibsA1 ASP 196 HA -0.21 0.03 0.69 -0.75 4.63 4.38 1ibsA1 ASP 196 HB2 -0.04 -0.00 -0.01 -0.04 2.71 2.62 1ibsA1 ASP 196 HB3 -0.00 0.04 0.10 -0.04 2.70 2.80 1ibsA1 LYS 197 H 0.05 0.33 -0.07 -0.55 8.42 8.17 1ibsA1 LYS 197 HA 0.04 0.09 1.01 -0.75 4.32 4.71 1ibsA1 LYS 197 HB2 0.03 0.02 0.02 -0.04 1.87 1.90 1ibsA1 LYS 197 HB3 0.08 -0.04 0.21 -0.04 1.79 2.00 1ibsA1 LYS 197 HG2 0.04 0.08 -0.12 -0.04 1.46 1.42 1ibsA1 LYS 197 HG3 0.03 0.00 -0.03 -0.04 1.46 1.42 1ibsA1 LYS 197 HD2 0.05 -0.08 -0.00 -0.04 1.69 1.62 1ibsA1 LYS 197 HD3 0.06 0.01 -0.15 -0.04 1.68 1.56 1ibsA1 LYS 197 HE2 0.03 0.07 -0.18 -0.04 2.99 2.87 1ibsA1 LYS 197 HE3 0.03 -0.02 -0.07 -0.04 2.99 2.88 1ibsA1 ARG 198 H 0.05 0.32 0.31 -0.55 8.46 8.58 1ibsA1 ARG 198 HA 0.04 0.17 0.61 -0.75 4.34 4.41 1ibsA1 ARG 198 HB2 0.05 0.06 -0.05 -0.04 1.90 1.92 1ibsA1 ARG 198 HB3 0.02 0.01 0.07 -0.04 1.80 1.86 1ibsA1 ARG 198 HG2 -0.00 0.01 0.03 -0.04 1.67 1.67 1ibsA1 ARG 198 HG3 0.13 -0.04 -0.50 -0.04 1.67 1.22 1ibsA1 ARG 198 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1ibsA1 ARG 198 HD3 -0.00 -0.03 -0.06 -0.04 3.22 3.08 1ibsA1 MET 208 HA 0.03 -0.22 0.45 -0.75 4.52 4.02 1ibsA1 MET 208 HB2 0.02 -0.05 0.02 -0.04 2.15 2.10 1ibsA1 MET 208 HB3 0.01 0.04 0.02 -0.04 2.03 2.06 1ibsA1 MET 208 HG2 0.01 0.05 -0.27 -0.04 2.63 2.38 1ibsA1 MET 208 HG3 0.02 -0.09 -0.08 -0.04 2.56 2.37 1ibsA1 MET 208 HE3 0.02 -0.01 -0.07 -0.04 2.10 2.01 1ibsA1 ASN 209 H 0.01 0.27 -0.06 -0.55 8.53 8.21 1ibsA1 ASN 209 HA 0.00 0.14 0.62 -0.75 4.76 4.77 1ibsA1 ASN 209 HB2 0.01 -0.03 -0.00 -0.04 2.88 2.81 1ibsA1 ASN 209 HB3 0.00 0.04 0.05 -0.04 2.79 2.84 1ibsA1 ASN 209 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 1ibsA1 ASN 209 HD22 0.00 -0.04 0.07 -0.04 7.74 7.73 1ibsA1 ILE 210 H -0.00 0.20 0.14 -0.55 8.25 8.04 1ibsA1 ILE 210 HA -0.02 0.14 0.73 -0.75 4.18 4.28 1ibsA1 ILE 210 HB -0.01 0.00 0.09 -0.04 1.89 1.93 1ibsA1 ILE 210 HG12 -0.01 0.10 -0.15 -0.04 1.49 1.39 1ibsA1 ILE 210 HG13 -0.01 -0.02 -0.18 -0.04 1.21 0.96 1ibsA1 ILE 210 HG23 -0.01 -0.02 -0.27 -0.04 0.93 0.59 1ibsA1 ILE 210 HD13 -0.01 -0.04 -0.29 -0.04 0.88 0.51 1ibsA1 VAL 211 H -0.03 0.56 0.24 -0.55 8.24 8.47 1ibsA1 VAL 211 HA -0.01 0.14 0.90 -0.75 4.13 4.41 1ibsA1 VAL 211 HB -0.03 -0.08 0.22 -0.04 2.12 2.18 1ibsA1 VAL 211 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.87 1ibsA1 VAL 211 HG23 -0.02 0.00 -0.16 -0.04 0.95 0.73 1ibsA1 GLY 212 H -0.01 0.17 0.01 -0.55 8.43 8.05 1ibsA1 GLY 212 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 1ibsA1 GLY 212 HA3 -0.01 0.27 0.92 -0.51 4.01 4.67 1ibsA1 ASN 213 H -0.01 0.12 0.14 -0.55 8.53 8.23 1ibsA1 ASN 213 HA -0.01 0.03 0.48 -0.75 4.76 4.51 1ibsA1 ASN 213 HB2 -0.01 -0.02 0.12 -0.04 2.88 2.94 1ibsA1 ASN 213 HB3 -0.01 0.03 0.13 -0.04 2.79 2.90 1ibsA1 ASN 213 HD21 -0.00 0.05 -0.04 -0.04 7.03 7.00 1ibsA1 ASN 213 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.66 1ibsA1 ILE 214 H -0.01 0.00 0.22 -0.55 8.25 7.92 1ibsA1 ILE 214 HA -0.01 0.15 0.54 -0.75 4.18 4.11 1ibsA1 ILE 214 HB -0.01 -0.04 -0.01 -0.04 1.89 1.79 1ibsA1 ILE 214 HG12 -0.01 -0.02 -0.17 -0.04 1.49 1.25 1ibsA1 ILE 214 HG13 -0.01 -0.03 -0.11 -0.04 1.21 1.03 1ibsA1 ILE 214 HG23 -0.01 0.02 -0.58 -0.04 0.93 0.32 1ibsA1 ILE 214 HD13 -0.01 0.01 -0.32 -0.04 0.88 0.52 1ibsA1 GLU 215 H -0.00 -0.13 0.18 -0.55 8.60 8.10 1ibsA1 GLU 215 HA -0.00 0.58 0.68 -0.75 4.29 4.80 1ibsA1 GLU 215 HB2 -0.00 -0.12 0.22 -0.04 2.09 2.14 1ibsA1 GLU 215 HB3 -0.00 -0.04 0.07 -0.04 1.99 1.98 1ibsA1 GLU 215 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.28 1ibsA1 GLU 215 HG3 -0.00 0.22 0.23 -0.04 2.34 2.75 1ibsA1 GLY 216 H 0.00 0.64 0.29 -0.55 8.43 8.82 1ibsA1 GLY 216 HA2 0.00 -0.01 0.27 -0.51 4.01 3.77 1ibsA1 GLY 216 HA3 0.00 0.00 0.38 -0.51 4.01 3.88 1ibsA1 LYS 217 H 0.00 0.34 -0.55 -0.55 8.42 7.65 1ibsA1 LYS 217 HA 0.01 0.27 0.67 -0.75 4.32 4.51 1ibsA1 LYS 217 HB2 -0.00 0.02 -0.12 -0.04 1.87 1.72 1ibsA1 LYS 217 HB3 -0.00 0.06 -0.09 -0.04 1.79 1.71 1ibsA1 LYS 217 HG2 -0.00 0.04 -0.13 -0.04 1.46 1.32 1ibsA1 LYS 217 HG3 -0.00 0.14 -0.32 -0.04 1.46 1.23 1ibsA1 LYS 217 HD2 -0.01 -0.03 -0.20 -0.04 1.69 1.41 1ibsA1 LYS 217 HD3 -0.01 0.04 -0.33 -0.04 1.68 1.34 1ibsA1 LYS 217 HE2 -0.01 -0.11 -0.20 -0.04 2.99 2.63 1ibsA1 LYS 217 HE3 -0.01 -0.02 -0.15 -0.04 2.99 2.78 1ibsA1 THR 218 H 0.01 0.72 0.33 -0.55 8.28 8.79 1ibsA1 THR 218 HA 0.07 0.02 0.76 -0.75 4.39 4.48 1ibsA1 THR 218 HB 0.02 0.00 0.08 -0.04 4.32 4.39 1ibsA1 THR 218 HG23 0.17 -0.04 -0.19 -0.04 1.22 1.12 1ibsA1 ALA 219 H 0.04 0.58 0.29 -0.55 8.40 8.77 1ibsA1 ALA 219 HA -0.01 0.28 1.12 -0.75 4.34 4.97 1ibsA1 ALA 219 HB3 -0.00 -0.01 -0.05 -0.04 1.41 1.30 1ibsA1 ILE 220 H -0.06 0.65 0.33 -0.55 8.25 8.62 1ibsA1 ILE 220 HA -0.04 0.22 0.99 -0.75 4.18 4.60 1ibsA1 ILE 220 HB -0.23 -0.02 0.11 -0.04 1.89 1.70 1ibsA1 ILE 220 HG12 -0.31 -0.00 -0.19 -0.04 1.49 0.94 1ibsA1 ILE 220 HG13 -0.19 0.06 -0.29 -0.04 1.21 0.74 1ibsA1 ILE 220 HG23 -0.50 -0.02 -0.22 -0.04 0.93 0.15 1ibsA1 ILE 220 HD13 -0.88 -0.00 -0.14 -0.04 0.88 -0.19 1ibsA1 LEU 221 H -0.00 0.80 0.46 -0.55 8.37 9.09 1ibsA1 LEU 221 HA -0.02 0.21 0.91 -0.75 4.35 4.70 1ibsA1 LEU 221 HB2 0.02 0.06 0.20 -0.04 1.64 1.88 1ibsA1 LEU 221 HB3 0.01 -0.11 -0.01 -0.04 1.64 1.50 1ibsA1 LEU 221 HG -0.00 0.06 -0.15 -0.04 1.64 1.51 1ibsA1 LEU 221 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.78 1ibsA1 LEU 221 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.72 1ibsA1 ILE 222 H -0.00 0.46 0.32 -0.55 8.25 8.48 1ibsA1 ILE 222 HA 0.03 0.41 1.03 -0.75 4.18 4.89 1ibsA1 ILE 222 HB -0.02 0.05 -0.25 -0.04 1.89 1.62 1ibsA1 ILE 222 HG12 0.02 -0.04 -0.31 -0.04 1.49 1.13 1ibsA1 ILE 222 HG13 0.04 0.04 -0.12 -0.04 1.21 1.13 1ibsA1 ILE 222 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.82 1ibsA1 ILE 222 HD13 0.01 -0.03 -0.20 -0.04 0.88 0.63 1ibsA1 ASP 223 H 0.04 0.59 0.38 -0.55 8.40 8.87 1ibsA1 ASP 223 HA 0.05 0.11 0.74 -0.75 4.63 4.77 1ibsA1 ASP 223 HB2 0.05 0.01 -0.08 -0.04 2.71 2.64 1ibsA1 ASP 223 HB3 0.06 0.11 -0.02 -0.04 2.70 2.81 1ibsA1 ASP 224 H 0.11 0.13 0.20 -0.55 8.40 8.30 1ibsA1 ASP 224 HA 0.06 0.09 0.75 -0.75 4.63 4.76 1ibsA1 ASP 224 HB2 0.20 0.09 0.08 -0.04 2.71 3.05 1ibsA1 ASP 224 HB3 0.13 0.06 0.12 -0.04 2.70 2.97 1ibsA1 ILE 225 H 0.12 0.10 0.11 -0.55 8.25 8.04 1ibsA1 ILE 225 HA 0.13 0.33 0.94 -0.75 4.18 4.82 1ibsA1 ILE 225 HB 0.09 -0.05 0.07 -0.04 1.89 1.96 1ibsA1 ILE 225 HG12 0.36 0.10 -0.10 -0.04 1.49 1.82 1ibsA1 ILE 225 HG13 0.30 -0.12 -0.31 -0.04 1.21 1.04 1ibsA1 ILE 225 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.76 1ibsA1 ILE 225 HD13 0.17 0.01 -0.04 -0.04 0.88 0.97 1ibsA1 ILE 226 H 0.04 0.62 0.17 -0.55 8.25 8.53 1ibsA1 ILE 226 HA 0.03 0.08 0.79 -0.75 4.18 4.33 1ibsA1 ILE 226 HB 0.03 0.06 0.10 -0.04 1.89 2.04 1ibsA1 ILE 226 HG12 0.04 -0.05 -0.06 -0.04 1.49 1.38 1ibsA1 ILE 226 HG13 0.05 -0.00 -0.40 -0.04 1.21 0.81 1ibsA1 ILE 226 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.75 1ibsA1 ILE 226 HD13 0.05 0.05 -0.22 -0.04 0.88 0.71 1ibsA1 ASP 227 H 0.02 0.13 -0.04 -0.55 8.40 7.96 1ibsA1 ASP 227 HA -0.02 0.16 0.76 -0.75 4.63 4.78 1ibsA1 ASP 227 HB2 0.00 0.05 0.04 -0.04 2.71 2.76 1ibsA1 ASP 227 HB3 0.00 -0.12 0.22 -0.04 2.70 2.76 1ibsA1 THR 228 H 0.00 0.13 0.13 -0.55 8.28 7.99 1ibsA1 THR 228 HA -0.01 0.41 0.53 -0.75 4.39 4.57 1ibsA1 THR 228 HB -0.00 0.13 0.12 -0.04 4.32 4.52 1ibsA1 THR 228 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.19 1ibsA1 ALA 229 H 0.01 -0.11 -0.48 -0.55 8.40 7.27 1ibsA1 ALA 229 HA 0.01 -0.05 0.14 -0.75 4.34 3.68 1ibsA1 ALA 229 HB3 0.00 0.11 -0.15 -0.04 1.41 1.33 1ibsA1 GLY 230 H 0.01 -0.15 -0.69 -0.55 8.43 7.05 1ibsA1 GLY 230 HA2 0.01 0.23 0.41 -0.51 4.01 4.15 1ibsA1 GLY 230 HA3 0.01 0.04 0.24 -0.51 4.01 3.79 1ibsA1 THR 231 H 0.02 0.01 -0.01 -0.55 8.28 7.75 1ibsA1 THR 231 HA 0.02 0.15 0.24 -0.75 4.39 4.04 1ibsA1 THR 231 HB 0.03 -0.20 0.09 -0.04 4.32 4.20 1ibsA1 THR 231 HG23 0.03 0.04 -0.14 -0.04 1.22 1.11 1ibsA1 ILE 232 H 0.02 -0.07 -0.32 -0.55 8.25 7.34 1ibsA1 ILE 232 HA 0.02 0.08 0.27 -0.75 4.18 3.79 1ibsA1 ILE 232 HB 0.03 -0.10 -0.00 -0.04 1.89 1.78 1ibsA1 ILE 232 HG12 0.02 0.07 -0.15 -0.04 1.49 1.40 1ibsA1 ILE 232 HG13 0.02 -0.00 -0.01 -0.04 1.21 1.18 1ibsA1 ILE 232 HG23 0.02 0.01 -0.18 -0.04 0.93 0.74 1ibsA1 ILE 232 HD13 0.04 0.01 -0.15 -0.04 0.88 0.73 1ibsA1 THR 233 H 0.01 0.40 -0.15 -0.55 8.28 7.99 1ibsA1 THR 233 HA 0.01 0.01 0.48 -0.75 4.39 4.14 1ibsA1 THR 233 HB 0.00 0.03 0.02 -0.04 4.32 4.33 1ibsA1 THR 233 HG23 0.00 -0.03 -0.08 -0.04 1.22 1.08 1ibsA1 LEU 234 H 0.01 0.44 -0.04 -0.55 8.37 8.23 1ibsA1 LEU 234 HA 0.00 0.03 0.29 -0.75 4.35 3.92 1ibsA1 LEU 234 HB2 0.01 0.12 0.06 -0.04 1.64 1.79 1ibsA1 LEU 234 HB3 0.01 0.03 -0.07 -0.04 1.64 1.56 1ibsA1 LEU 234 HG 0.01 0.02 0.01 -0.04 1.64 1.64 1ibsA1 LEU 234 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1ibsA1 LEU 234 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.79 1ibsA1 ALA 235 H 0.01 0.25 -0.39 -0.55 8.40 7.72 1ibsA1 ALA 235 HA 0.00 0.03 0.36 -0.75 4.34 3.98 1ibsA1 ALA 235 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 1ibsA1 ALA 236 H 0.00 0.60 0.02 -0.55 8.40 8.48 1ibsA1 ALA 236 HA -0.00 0.01 0.29 -0.75 4.34 3.88 1ibsA1 ALA 236 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 1ibsA1 ASN 237 H -0.00 0.61 -0.13 -0.55 8.53 8.46 1ibsA1 ASN 237 HA -0.01 0.01 0.41 -0.75 4.76 4.42 1ibsA1 ASN 237 HB2 -0.00 0.09 0.09 -0.04 2.88 3.01 1ibsA1 ASN 237 HB3 -0.00 0.00 0.00 -0.04 2.79 2.75 1ibsA1 ASN 237 HD21 -0.00 -0.02 0.05 -0.04 7.03 7.02 1ibsA1 ASN 237 HD22 -0.00 0.24 -0.03 -0.04 7.74 7.91 1ibsA1 ALA 238 H -0.00 0.48 -0.23 -0.55 8.40 8.11 1ibsA1 ALA 238 HA -0.00 -0.00 0.28 -0.75 4.34 3.86 1ibsA1 ALA 238 HB3 -0.00 0.02 0.02 -0.04 1.41 1.41 1ibsA1 LEU 239 H -0.00 0.53 -0.25 -0.55 8.37 8.10 1ibsA1 LEU 239 HA -0.01 0.00 0.23 -0.75 4.35 3.82 1ibsA1 LEU 239 HB2 -0.01 0.20 0.13 -0.04 1.64 1.92 1ibsA1 LEU 239 HB3 -0.01 -0.00 -0.13 -0.04 1.64 1.46 1ibsA1 LEU 239 HG -0.01 0.08 -0.15 -0.04 1.64 1.53 1ibsA1 LEU 239 HD13 -0.01 -0.04 -0.19 -0.04 0.93 0.66 1ibsA1 LEU 239 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.65 1ibsA1 VAL 240 H -0.01 0.54 -0.10 -0.55 8.24 8.13 1ibsA1 VAL 240 HA -0.01 -0.01 0.37 -0.75 4.13 3.73 1ibsA1 VAL 240 HB -0.01 0.13 0.21 -0.04 2.12 2.42 1ibsA1 VAL 240 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.83 1ibsA1 VAL 240 HG23 -0.02 0.03 0.02 -0.04 0.95 0.95 1ibsA1 GLU 241 H -0.00 0.71 -0.13 -0.55 8.60 8.63 1ibsA1 GLU 241 HA -0.00 -0.05 0.32 -0.75 4.29 3.81 1ibsA1 GLU 241 HB2 -0.00 0.17 0.13 -0.04 2.09 2.34 1ibsA1 GLU 241 HB3 -0.00 0.02 -0.02 -0.04 1.99 1.95 1ibsA1 GLU 241 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.32 1ibsA1 GLU 241 HG3 -0.00 -0.06 -0.01 -0.04 2.34 2.23 1ibsA1 ASN 242 H -0.00 0.48 -0.82 -0.55 8.53 7.64 1ibsA1 ASN 242 HA -0.00 0.09 0.92 -0.75 4.76 5.02 1ibsA1 ASN 242 HB2 -0.00 0.12 0.05 -0.04 2.88 3.01 1ibsA1 ASN 242 HB3 -0.00 -0.12 0.12 -0.04 2.79 2.75 1ibsA1 ASN 242 HD21 -0.00 -0.10 -0.11 -0.04 7.03 6.78 1ibsA1 ASN 242 HD22 -0.00 0.02 -0.50 -0.04 7.74 7.22 1ibsA1 GLY 243 H -0.00 0.66 -0.10 -0.55 8.43 8.44 1ibsA1 GLY 243 HA2 -0.00 0.05 0.35 -0.51 4.01 3.90 1ibsA1 GLY 243 HA3 -0.00 -0.06 0.39 -0.51 4.01 3.83 1ibsA1 ALA 244 H -0.00 0.21 0.08 -0.55 8.40 8.15 1ibsA1 ALA 244 HA 0.00 0.13 0.94 -0.75 4.34 4.66 1ibsA1 ALA 244 HB3 -0.00 0.01 -0.14 -0.04 1.41 1.24 1ibsA1 LYS 245 H 0.01 0.07 -0.33 -0.55 8.42 7.62 1ibsA1 LYS 245 HA 0.01 -0.04 0.34 -0.75 4.32 3.86 1ibsA1 LYS 245 HB2 0.01 0.53 -0.24 -0.04 1.87 2.13 1ibsA1 LYS 245 HB3 0.03 -0.05 -0.36 -0.04 1.79 1.37 1ibsA1 LYS 245 HG2 0.03 -0.07 -0.14 -0.04 1.46 1.24 1ibsA1 LYS 245 HG3 0.01 -0.08 0.02 -0.04 1.46 1.37 1ibsA1 LYS 245 HD2 0.02 -0.11 -0.01 -0.04 1.69 1.55 1ibsA1 LYS 245 HD3 0.01 0.06 0.06 -0.04 1.68 1.77 1ibsA1 LYS 245 HE2 0.02 0.18 0.04 -0.04 2.99 3.19 1ibsA1 LYS 245 HE3 0.03 -0.10 -0.03 -0.04 2.99 2.84 1ibsA1 GLU 246 H 0.02 0.40 0.06 -0.55 8.60 8.54 1ibsA1 GLU 246 HA -0.02 0.15 0.59 -0.75 4.29 4.25 1ibsA1 GLU 246 HB2 -0.06 -0.04 0.13 -0.04 2.09 2.08 1ibsA1 GLU 246 HB3 0.01 0.10 -0.20 -0.04 1.99 1.86 1ibsA1 GLU 246 HG2 0.11 -0.07 -0.06 -0.04 2.34 2.28 1ibsA1 GLU 246 HG3 0.14 -0.03 -0.27 -0.04 2.34 2.15 1ibsA1 VAL 247 H -0.14 0.22 0.22 -0.55 8.24 7.98 1ibsA1 VAL 247 HA 0.01 0.35 1.22 -0.75 4.13 4.96 1ibsA1 VAL 247 HB -0.06 -0.05 -0.00 -0.04 2.12 1.97 1ibsA1 VAL 247 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.79 1ibsA1 VAL 247 HG23 -0.02 0.03 -0.26 -0.04 0.95 0.66 1ibsA1 TYR 248 H 0.14 0.83 0.46 -0.55 8.29 9.17 1ibsA1 TYR 248 HA 0.08 0.10 1.04 -0.75 4.56 5.03 1ibsA1 TYR 248 HB2 -0.06 -0.01 0.03 -0.04 3.06 2.97 1ibsA1 TYR 248 HB3 0.25 0.02 0.03 -0.04 2.98 3.24 1ibsA1 TYR 248 HD2 0.13 0.04 -0.14 -0.04 7.15 7.14 1ibsA1 TYR 248 HE2 0.06 0.02 -0.15 -0.04 6.85 6.73 1ibsA1 ALA 249 H 0.25 0.70 0.43 -0.55 8.40 9.22 1ibsA1 ALA 249 HA 0.07 0.27 1.14 -0.75 4.34 5.07 1ibsA1 ALA 249 HB3 0.07 -0.02 -0.07 -0.04 1.41 1.34 1ibsA1 CYS 250 H 0.08 0.71 0.44 -0.55 8.50 9.19 1ibsA1 CYS 250 HA 0.17 0.33 1.03 -0.75 4.58 5.36 1ibsA1 CYS 250 HB2 0.24 0.03 0.08 -0.04 2.97 3.28 1ibsA1 CYS 250 HB3 0.46 0.00 -0.14 -0.04 2.97 3.25 1ibsA1 CYS 251 H 0.08 0.76 0.40 -0.55 8.50 9.20 1ibsA1 CYS 251 HA 0.04 0.32 0.55 -0.75 4.58 4.73 1ibsA1 CYS 251 HB2 0.05 -0.07 -0.49 -0.04 2.97 2.42 1ibsA1 CYS 251 HB3 0.06 0.01 -0.41 -0.04 2.97 2.58 1ibsA1 THR 252 H -0.05 0.31 0.26 -0.55 8.28 8.24 1ibsA1 THR 252 HA -0.08 0.10 0.70 -0.75 4.39 4.36 1ibsA1 THR 252 HB -0.65 0.07 0.27 -0.04 4.32 3.97 1ibsA1 THR 252 HG23 -0.31 -0.01 -0.08 -0.04 1.22 0.78 1ibsA1 HIS 253 H -0.11 0.58 0.30 -0.55 8.41 8.63 1ibsA1 HIS 253 HA -0.02 0.25 0.78 -0.75 4.63 4.89 1ibsA1 HIS 253 HB2 0.02 -0.14 0.15 -0.04 3.26 3.26 1ibsA1 HIS 253 HB3 -0.30 0.00 -0.09 -0.04 3.20 2.76 1ibsA1 HIS 253 HD2 0.23 -0.10 -0.04 -0.04 6.97 7.01 1ibsA1 HIS 253 HE1 0.19 0.27 0.08 -0.04 7.75 8.25 1ibsA1 PRO 254 HA 0.00 0.03 0.51 -0.51 4.44 4.47 1ibsA1 PRO 254 HB2 -0.00 0.07 0.11 -0.04 2.28 2.41 1ibsA1 PRO 254 HB3 0.04 0.03 0.06 -0.04 2.02 2.12 1ibsA1 PRO 254 HG2 -0.01 0.01 0.14 -0.04 2.03 2.12 1ibsA1 PRO 254 HG3 0.04 0.26 0.21 -0.04 2.03 2.50 1ibsA1 PRO 254 HD2 0.05 -0.09 0.30 -0.04 3.68 3.90 1ibsA1 PRO 254 HD3 0.03 0.42 0.40 -0.04 3.65 4.47 1ibsA1 VAL 255 H -0.05 0.27 0.26 -0.55 8.24 8.17 1ibsA1 VAL 255 HA -0.15 0.10 0.52 -0.75 4.13 3.84 1ibsA1 VAL 255 HB -0.05 -0.07 0.08 -0.04 2.12 2.04 1ibsA1 VAL 255 HG13 -0.06 -0.03 -0.05 -0.04 0.97 0.79 1ibsA1 VAL 255 HG23 -0.22 0.00 -0.09 -0.04 0.95 0.60 1ibsA1 LEU 256 H -0.03 0.39 0.18 -0.55 8.37 8.36 1ibsA1 LEU 256 HA -0.03 0.16 0.38 -0.75 4.35 4.11 1ibsA1 LEU 256 HB2 -0.05 0.11 -0.10 -0.04 1.64 1.56 1ibsA1 LEU 256 HB3 -0.05 -0.09 0.01 -0.04 1.64 1.47 1ibsA1 LEU 256 HG -0.03 -0.16 -0.28 -0.04 1.64 1.13 1ibsA1 LEU 256 HD13 -0.07 0.03 -0.08 -0.04 0.93 0.77 1ibsA1 LEU 256 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.73 1ibsA1 SER 257 H -0.02 0.10 -0.15 -0.55 8.46 7.84 1ibsA1 SER 257 HA -0.03 0.26 0.82 -0.75 4.49 4.79 1ibsA1 SER 257 HB2 -0.02 -0.02 0.10 -0.04 3.95 3.97 1ibsA1 SER 257 HB3 -0.03 0.05 -0.03 -0.04 3.93 3.88 1ibsA1 GLY 258 H -0.02 0.14 0.15 -0.55 8.43 8.16 1ibsA1 GLY 258 HA2 -0.01 0.07 0.36 -0.51 4.01 3.92 1ibsA1 GLY 258 HA3 -0.01 0.06 0.42 -0.51 4.01 3.97 1ibsA1 PRO 259 HA -0.01 0.12 0.45 -0.51 4.44 4.48 1ibsA1 PRO 259 HB2 -0.01 0.02 0.08 -0.04 2.28 2.33 1ibsA1 PRO 259 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1ibsA1 PRO 259 HG2 -0.01 0.14 -0.10 -0.04 2.03 2.02 1ibsA1 PRO 259 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 1ibsA1 PRO 259 HD2 -0.01 0.14 0.26 -0.04 3.68 4.03 1ibsA1 PRO 259 HD3 -0.01 0.07 0.22 -0.04 3.65 3.89 1ibsA1 ALA 260 H -0.02 0.39 -0.53 -0.55 8.40 7.71 1ibsA1 ALA 260 HA -0.01 0.12 0.07 -0.75 4.34 3.77 1ibsA1 ALA 260 HB3 -0.02 0.01 -0.14 -0.04 1.41 1.22 1ibsA1 VAL 261 H -0.03 0.21 -0.27 -0.55 8.24 7.59 1ibsA1 VAL 261 HA -0.05 0.01 0.15 -0.75 4.13 3.49 1ibsA1 VAL 261 HB -0.04 -0.02 -0.03 -0.04 2.12 1.99 1ibsA1 VAL 261 HG13 -0.06 -0.01 -0.37 -0.04 0.97 0.49 1ibsA1 VAL 261 HG23 -0.07 0.03 -0.09 -0.04 0.95 0.77 1ibsA1 GLU 262 H -0.02 0.11 -0.20 -0.55 8.60 7.93 1ibsA1 GLU 262 HA -0.02 0.04 0.27 -0.75 4.29 3.83 1ibsA1 GLU 262 HB2 -0.01 0.07 0.12 -0.04 2.09 2.22 1ibsA1 GLU 262 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 1ibsA1 GLU 262 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 1ibsA1 GLU 262 HG3 -0.02 0.02 0.01 -0.04 2.34 2.32 1ibsA1 ARG 263 H -0.01 0.69 -0.17 -0.55 8.46 8.42 1ibsA1 ARG 263 HA -0.01 0.01 0.24 -0.75 4.34 3.83 1ibsA1 ARG 263 HB2 -0.01 0.16 0.01 -0.04 1.90 2.03 1ibsA1 ARG 263 HB3 -0.00 -0.07 -0.08 -0.04 1.80 1.61 1ibsA1 ARG 263 HG2 -0.00 -0.02 -0.03 -0.04 1.67 1.58 1ibsA1 ARG 263 HG3 -0.01 0.01 -0.10 -0.04 1.67 1.53 1ibsA1 ARG 263 HD2 -0.00 0.08 -0.22 -0.04 3.22 3.04 1ibsA1 ARG 263 HD3 0.00 -0.02 -0.06 -0.04 3.22 3.11 1ibsA1 ILE 264 H -0.01 0.53 -0.15 -0.55 8.25 8.06 1ibsA1 ILE 264 HA 0.00 -0.00 0.67 -0.75 4.18 4.09 1ibsA1 ILE 264 HB -0.01 0.04 0.08 -0.04 1.89 1.96 1ibsA1 ILE 264 HG12 0.01 -0.08 -0.06 -0.04 1.49 1.32 1ibsA1 ILE 264 HG13 -0.01 0.33 -0.04 -0.04 1.21 1.45 1ibsA1 ILE 264 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.83 1ibsA1 ILE 264 HD13 0.01 -0.05 -0.13 -0.04 0.88 0.67 1ibsA1 ASN 265 H -0.01 0.73 0.12 -0.55 8.53 8.82 1ibsA1 ASN 265 HA -0.00 -0.07 0.39 -0.75 4.76 4.33 1ibsA1 ASN 265 HB2 -0.01 0.08 0.11 -0.04 2.88 3.02 1ibsA1 ASN 265 HB3 -0.01 -0.00 0.05 -0.04 2.79 2.79 1ibsA1 ASN 265 HD21 -0.04 0.19 -0.10 -0.04 7.03 7.03 1ibsA1 ASN 265 HD22 -0.03 -0.06 -0.18 -0.04 7.74 7.43 1ibsA1 ASN 266 H -0.01 0.24 -0.65 -0.55 8.53 7.56 1ibsA1 ASN 266 HA -0.00 0.13 0.76 -0.75 4.76 4.89 1ibsA1 ASN 266 HB2 -0.00 0.04 0.03 -0.04 2.88 2.91 1ibsA1 ASN 266 HB3 -0.00 -0.08 0.06 -0.04 2.79 2.72 1ibsA1 ASN 266 HD21 -0.00 -0.05 -0.02 -0.04 7.03 6.91 1ibsA1 ASN 266 HD22 -0.00 -0.02 0.00 -0.04 7.74 7.68 1ibsA1 SER 267 H -0.00 0.29 -0.14 -0.55 8.46 8.06 1ibsA1 SER 267 HA -0.00 0.00 0.46 -0.75 4.49 4.20 1ibsA1 SER 267 HB2 -0.00 -0.19 0.23 -0.04 3.95 3.95 1ibsA1 SER 267 HB3 0.00 0.12 0.31 -0.04 3.93 4.32 1ibsA1 THR 268 H -0.01 0.02 0.12 -0.55 8.28 7.87 1ibsA1 THR 268 HA -0.02 0.25 0.54 -0.75 4.39 4.40 1ibsA1 THR 268 HB -0.02 0.04 0.10 -0.04 4.32 4.40 1ibsA1 THR 268 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.16 1ibsA1 ILE 269 H -0.02 -0.04 -0.26 -0.55 8.25 7.39 1ibsA1 ILE 269 HA -0.06 0.08 0.39 -0.75 4.18 3.83 1ibsA1 ILE 269 HB 0.01 0.07 -0.01 -0.04 1.89 1.92 1ibsA1 ILE 269 HG12 0.01 0.02 -0.13 -0.04 1.49 1.34 1ibsA1 ILE 269 HG13 -0.00 -0.10 0.01 -0.04 1.21 1.07 1ibsA1 ILE 269 HG23 0.03 -0.03 -0.31 -0.04 0.93 0.58 1ibsA1 ILE 269 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 1ibsA1 LYS 270 H -0.23 0.64 0.50 -0.55 8.42 8.77 1ibsA1 LYS 270 HA -0.11 0.06 0.40 -0.75 4.32 3.91 1ibsA1 LYS 270 HB2 -0.33 -0.04 0.22 -0.04 1.87 1.67 1ibsA1 LYS 270 HB3 -0.93 -0.03 0.11 -0.04 1.79 0.90 1ibsA1 LYS 270 HG2 -0.09 -0.03 -0.15 -0.04 1.46 1.15 1ibsA1 LYS 270 HG3 -0.08 0.00 0.09 -0.04 1.46 1.43 1ibsA1 LYS 270 HD2 -0.08 0.00 0.03 -0.04 1.69 1.60 1ibsA1 LYS 270 HD3 -0.07 -0.02 -0.05 -0.04 1.68 1.50 1ibsA1 LYS 270 HE2 0.13 -0.01 -0.04 -0.04 2.99 3.04 1ibsA1 LYS 270 HE3 0.03 -0.01 0.00 -0.04 2.99 2.98 1ibsA1 GLU 271 H -0.13 0.14 -0.02 -0.55 8.60 8.03 1ibsA1 GLU 271 HA 0.09 0.26 0.42 -0.75 4.29 4.30 1ibsA1 GLU 271 HB2 0.16 0.15 -0.27 -0.04 2.09 2.08 1ibsA1 GLU 271 HB3 0.41 -0.07 -0.14 -0.04 1.99 2.15 1ibsA1 GLU 271 HG2 0.19 -0.01 -0.35 -0.04 2.34 2.13 1ibsA1 GLU 271 HG3 0.13 -0.02 -0.34 -0.04 2.34 2.07 1ibsA1 LEU 272 H 0.18 0.44 0.19 -0.55 8.37 8.63 1ibsA1 LEU 272 HA 0.19 0.40 1.06 -0.75 4.35 5.24 1ibsA1 LEU 272 HB2 0.12 -0.02 -0.03 -0.04 1.64 1.67 1ibsA1 LEU 272 HB3 0.21 0.02 0.15 -0.04 1.64 1.98 1ibsA1 LEU 272 HG 0.18 0.03 -0.38 -0.04 1.64 1.43 1ibsA1 LEU 272 HD13 0.10 0.04 -0.18 -0.04 0.93 0.85 1ibsA1 LEU 272 HD23 0.08 -0.03 -0.12 -0.04 0.89 0.77 1ibsA1 VAL 273 H 0.23 0.63 0.46 -0.55 8.24 9.01 1ibsA1 VAL 273 HA -0.03 0.39 0.99 -0.75 4.13 4.72 1ibsA1 VAL 273 HB 0.27 -0.12 0.17 -0.04 2.12 2.39 1ibsA1 VAL 273 HG13 -0.15 0.00 -0.06 -0.04 0.97 0.72 1ibsA1 VAL 273 HG23 0.25 0.03 -0.13 -0.04 0.95 1.06 1ibsA1 VAL 274 H -0.03 0.61 0.52 -0.55 8.24 8.79 1ibsA1 VAL 274 HA 0.04 0.39 0.93 -0.75 4.13 4.74 1ibsA1 VAL 274 HB 0.07 -0.00 0.14 -0.04 2.12 2.29 1ibsA1 VAL 274 HG13 0.13 -0.02 -0.33 -0.04 0.97 0.71 1ibsA1 VAL 274 HG23 0.21 0.02 -0.15 -0.04 0.95 0.99 1ibsA1 THR 275 H 0.02 0.42 0.39 -0.55 8.28 8.56 1ibsA1 THR 275 HA -0.02 0.39 1.16 -0.75 4.39 5.16 1ibsA1 THR 275 HB 0.01 -0.09 0.12 -0.04 4.32 4.31 1ibsA1 THR 275 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.14 1ibsA1 ASN 276 H 0.01 0.23 0.22 -0.55 8.53 8.45 1ibsA1 ASN 276 HA 0.04 0.31 0.71 -0.75 4.76 5.07 1ibsA1 ASN 276 HB2 0.03 -0.01 0.11 -0.04 2.88 2.97 1ibsA1 ASN 276 HB3 0.02 0.09 -0.03 -0.04 2.79 2.84 1ibsA1 ASN 276 HD21 0.01 -0.10 0.06 -0.04 7.03 6.96 1ibsA1 ASN 276 HD22 0.01 0.09 -0.01 -0.04 7.74 7.79 1ibsA1 SER 277 H 0.07 0.26 -0.52 -0.55 8.46 7.73 1ibsA1 SER 277 HA 0.11 0.02 0.37 -0.75 4.49 4.23 1ibsA1 SER 277 HB2 0.28 0.09 -0.14 -0.04 3.95 4.15 1ibsA1 SER 277 HB3 0.18 -0.03 -0.02 -0.04 3.93 4.02 1ibsA1 ILE 278 H 0.05 0.24 -0.13 -0.55 8.25 7.86 1ibsA1 ILE 278 HA 0.00 0.09 0.81 -0.75 4.18 4.33 1ibsA1 ILE 278 HB -0.08 0.10 -0.05 -0.04 1.89 1.82 1ibsA1 ILE 278 HG12 -0.20 -0.01 -0.24 -0.04 1.49 0.99 1ibsA1 ILE 278 HG13 -0.09 -0.09 -0.35 -0.04 1.21 0.64 1ibsA1 ILE 278 HG23 -0.10 0.04 -0.14 -0.04 0.93 0.69 1ibsA1 ILE 278 HD13 -0.97 -0.03 -0.32 -0.04 0.88 -0.48 1ibsA1 LYS 279 H -0.00 0.13 0.05 -0.55 8.42 8.04 1ibsA1 LYS 279 HA 0.01 -0.02 0.50 -0.75 4.32 4.05 1ibsA1 LYS 279 HB2 0.00 -0.11 0.22 -0.04 1.87 1.95 1ibsA1 LYS 279 HB3 0.00 0.08 0.24 -0.04 1.79 2.07 1ibsA1 LYS 279 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 1ibsA1 LYS 279 HG3 0.01 -0.07 0.11 -0.04 1.46 1.47 1ibsA1 LYS 279 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1ibsA1 LYS 279 HD3 0.00 0.12 -0.47 -0.04 1.68 1.29 1ibsA1 LYS 279 HE2 0.01 -0.08 0.01 -0.04 2.99 2.90 1ibsA1 LYS 279 HE3 0.01 0.05 -0.00 -0.04 2.99 3.00 1ibsA1 LEU 280 H 0.01 0.05 0.18 -0.55 8.37 8.07 1ibsA1 LEU 280 HA -0.02 0.13 0.37 -0.75 4.35 4.07 1ibsA1 LEU 280 HB2 0.03 -0.08 0.13 -0.04 1.64 1.68 1ibsA1 LEU 280 HB3 -0.01 0.05 -0.16 -0.04 1.64 1.48 1ibsA1 LEU 280 HG -0.11 0.10 0.02 -0.04 1.64 1.61 1ibsA1 LEU 280 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 1ibsA1 LEU 280 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 1ibsA1 PRO 281 HA -0.02 -0.01 0.42 -0.51 4.44 4.32 1ibsA1 PRO 281 HB2 -0.04 -0.09 0.06 -0.04 2.28 2.17 1ibsA1 PRO 281 HB3 -0.04 0.06 0.15 -0.04 2.02 2.15 1ibsA1 PRO 281 HG2 -0.08 0.21 0.19 -0.04 2.03 2.31 1ibsA1 PRO 281 HG3 -0.07 0.01 0.09 -0.04 2.03 2.03 1ibsA1 PRO 281 HD2 -0.08 0.04 0.17 -0.04 3.68 3.77 1ibsA1 PRO 281 HD3 -0.05 0.17 0.16 -0.04 3.65 3.89 1ibsA1 GLU 282 H -0.01 0.11 0.25 -0.55 8.60 8.41 1ibsA1 GLU 282 HA -0.01 0.13 0.46 -0.75 4.29 4.11 1ibsA1 GLU 282 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.13 1ibsA1 GLU 282 HB3 -0.00 0.01 0.11 -0.04 1.99 2.07 1ibsA1 GLU 282 HG2 0.00 0.12 0.08 -0.04 2.34 2.50 1ibsA1 GLU 282 HG3 -0.00 -0.03 0.17 -0.04 2.34 2.44 1ibsA1 GLU 283 H -0.02 -0.00 -0.18 -0.55 8.60 7.85 1ibsA1 GLU 283 HA -0.02 0.25 0.52 -0.75 4.29 4.29 1ibsA1 GLU 283 HB2 -0.01 0.03 0.14 -0.04 2.09 2.20 1ibsA1 GLU 283 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.94 1ibsA1 GLU 283 HG2 -0.02 0.05 -0.21 -0.04 2.34 2.12 1ibsA1 GLU 283 HG3 -0.01 -0.00 -0.01 -0.04 2.34 2.27 1ibsA1 LYS 284 H -0.04 0.40 -0.36 -0.55 8.42 7.87 1ibsA1 LYS 284 HA -0.04 0.12 0.68 -0.75 4.32 4.32 1ibsA1 LYS 284 HB2 -0.05 -0.04 -0.03 -0.04 1.87 1.71 1ibsA1 LYS 284 HB3 -0.04 -0.02 -0.05 -0.04 1.79 1.64 1ibsA1 LYS 284 HG2 -0.03 0.19 -0.10 -0.04 1.46 1.48 1ibsA1 LYS 284 HG3 -0.03 -0.16 -0.53 -0.04 1.46 0.70 1ibsA1 LYS 284 HD2 -0.03 -0.03 -0.06 -0.04 1.69 1.54 1ibsA1 LYS 284 HD3 -0.02 0.00 -0.06 -0.04 1.68 1.56 1ibsA1 LYS 284 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1ibsA1 LYS 284 HE3 -0.04 -0.00 -0.06 -0.04 2.99 2.85 1ibsA1 LYS 285 H -0.05 0.17 0.07 -0.55 8.42 8.06 1ibsA1 LYS 285 HA -0.16 0.17 1.09 -0.75 4.32 4.67 1ibsA1 LYS 285 HB2 -0.07 0.13 0.03 -0.04 1.87 1.92 1ibsA1 LYS 285 HB3 -0.05 0.00 -0.07 -0.04 1.79 1.63 1ibsA1 LYS 285 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.38 1ibsA1 LYS 285 HG3 -0.03 -0.10 0.07 -0.04 1.46 1.37 1ibsA1 LYS 285 HD2 -0.01 -0.08 -0.08 -0.04 1.69 1.48 1ibsA1 LYS 285 HD3 -0.03 0.07 -0.55 -0.04 1.68 1.13 1ibsA1 LYS 285 HE2 0.04 0.16 0.03 -0.04 2.99 3.17 1ibsA1 LYS 285 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.92 1ibsA1 ILE 286 H -0.34 0.11 0.11 -0.55 8.25 7.58 1ibsA1 ILE 286 HA -0.09 0.02 0.41 -0.75 4.18 3.76 1ibsA1 ILE 286 HB -0.49 0.04 -0.13 -0.04 1.89 1.27 1ibsA1 ILE 286 HG12 -0.18 -0.05 -0.05 -0.04 1.49 1.17 1ibsA1 ILE 286 HG13 -0.35 -0.02 0.04 -0.04 1.21 0.85 1ibsA1 ILE 286 HG23 0.00 -0.00 -0.13 -0.04 0.93 0.76 1ibsA1 ILE 286 HD13 -0.65 0.00 -0.07 -0.04 0.88 0.13 1ibsA1 GLU 287 H 0.00 0.08 0.06 -0.55 8.60 8.20 1ibsA1 GLU 287 HA 0.04 0.20 0.73 -0.75 4.29 4.50 1ibsA1 GLU 287 HB2 0.03 -0.04 0.21 -0.04 2.09 2.25 1ibsA1 GLU 287 HB3 0.03 0.03 0.03 -0.04 1.99 2.03 1ibsA1 GLU 287 HG2 -0.00 0.05 -0.14 -0.04 2.34 2.21 1ibsA1 GLU 287 HG3 0.00 0.00 0.09 -0.04 2.34 2.39 1ibsA1 ARG 288 H 0.06 0.16 0.08 -0.55 8.46 8.21 1ibsA1 ARG 288 HA 0.09 0.09 0.65 -0.75 4.34 4.42 1ibsA1 ARG 288 HB2 0.06 -0.04 0.18 -0.04 1.90 2.05 1ibsA1 ARG 288 HB3 0.06 0.20 0.28 -0.04 1.80 2.31 1ibsA1 ARG 288 HG2 0.02 0.11 0.14 -0.04 1.67 1.91 1ibsA1 ARG 288 HG3 0.04 -0.08 0.05 -0.04 1.67 1.63 1ibsA1 ARG 288 HD2 0.01 -0.03 0.04 -0.04 3.22 3.21 1ibsA1 ARG 288 HD3 0.03 -0.19 0.10 -0.04 3.22 3.11 1ibsA1 PHE 289 H 0.16 0.34 0.16 -0.55 8.34 8.44 1ibsA1 PHE 289 HA 0.04 0.04 0.72 -0.75 4.62 4.67 1ibsA1 PHE 289 HB2 0.02 -0.01 -0.10 -0.04 3.15 3.02 1ibsA1 PHE 289 HB3 0.01 0.01 -0.72 -0.04 3.06 2.32 1ibsA1 PHE 289 HD2 -0.00 0.10 -0.12 -0.04 7.28 7.22 1ibsA1 PHE 289 HE2 -0.02 -0.01 -0.13 -0.04 7.38 7.18 1ibsA1 PHE 289 HZ -0.02 -0.03 -0.10 -0.04 7.32 7.13 1ibsA1 LYS 290 H -0.26 0.74 0.33 -0.55 8.42 8.67 1ibsA1 LYS 290 HA -0.72 0.12 0.88 -0.75 4.32 3.85 1ibsA1 LYS 290 HB2 -0.21 0.06 -0.21 -0.04 1.87 1.47 1ibsA1 LYS 290 HB3 -0.32 -0.04 0.02 -0.04 1.79 1.41 1ibsA1 LYS 290 HG2 -0.72 0.02 -0.09 -0.04 1.46 0.62 1ibsA1 LYS 290 HG3 -0.60 -0.06 -0.32 -0.04 1.46 0.44 1ibsA1 LYS 290 HD2 -0.37 -0.09 0.14 -0.04 1.69 1.33 1ibsA1 LYS 290 HD3 -0.23 0.05 0.04 -0.04 1.68 1.50 1ibsA1 LYS 290 HE2 -0.22 0.01 -0.03 -0.04 2.99 2.70 1ibsA1 LYS 290 HE3 -0.30 -0.01 -0.08 -0.04 2.99 2.56 1ibsA1 GLN 291 H -0.57 0.22 0.14 -0.55 8.47 7.71 1ibsA1 GLN 291 HA -0.17 0.29 1.04 -0.75 4.36 4.76 1ibsA1 GLN 291 HB2 0.11 0.00 -0.10 -0.04 2.15 2.12 1ibsA1 GLN 291 HB3 -0.15 -0.00 0.08 -0.04 2.02 1.91 1ibsA1 GLN 291 HG2 -0.03 -0.06 -0.33 -0.04 2.40 1.93 1ibsA1 GLN 291 HG3 -0.00 0.03 -0.36 -0.04 2.39 2.01 1ibsA1 GLN 291 HE21 0.12 -0.03 -0.03 -0.04 6.97 6.99 1ibsA1 GLN 291 HE22 0.13 0.03 -0.05 -0.04 7.69 7.76 1ibsA1 LEU 292 H -0.14 0.77 0.46 -0.55 8.37 8.92 1ibsA1 LEU 292 HA -0.15 0.14 0.77 -0.75 4.35 4.36 1ibsA1 LEU 292 HB2 -0.09 -0.08 -0.01 -0.04 1.64 1.41 1ibsA1 LEU 292 HB3 -0.12 0.03 0.04 -0.04 1.64 1.56 1ibsA1 LEU 292 HG -0.25 0.10 0.02 -0.04 1.64 1.46 1ibsA1 LEU 292 HD13 -0.16 -0.00 -0.14 -0.04 0.93 0.59 1ibsA1 LEU 292 HD23 -0.53 0.01 -0.23 -0.04 0.89 0.10 1ibsA1 SER 293 H -0.06 0.21 0.20 -0.55 8.46 8.27 1ibsA1 SER 293 HA -0.01 0.03 0.79 -0.75 4.49 4.55 1ibsA1 SER 293 HB2 -0.02 0.12 0.09 -0.04 3.95 4.09 1ibsA1 SER 293 HB3 -0.02 0.08 0.13 -0.04 3.93 4.07 1ibsA1 VAL 294 H 0.02 0.14 0.16 -0.55 8.24 8.00 1ibsA1 VAL 294 HA 0.02 0.25 0.84 -0.75 4.13 4.48 1ibsA1 VAL 294 HB 0.05 0.01 0.10 -0.04 2.12 2.24 1ibsA1 VAL 294 HG13 0.03 0.02 -0.10 -0.04 0.97 0.87 1ibsA1 VAL 294 HG23 0.06 -0.00 -0.18 -0.04 0.95 0.79 1ibsA1 GLY 295 H 0.01 0.05 -0.04 -0.55 8.43 7.90 1ibsA1 GLY 295 HA2 0.02 0.06 0.40 -0.51 4.01 3.98 1ibsA1 GLY 295 HA3 0.01 0.12 0.25 -0.51 4.01 3.88 1ibsA1 PRO 296 HA -0.00 0.11 0.32 -0.51 4.44 4.36 1ibsA1 PRO 296 HB2 0.00 0.02 -0.03 -0.04 2.28 2.23 1ibsA1 PRO 296 HB3 -0.00 0.11 0.02 -0.04 2.02 2.10 1ibsA1 PRO 296 HG2 -0.01 0.10 0.00 -0.04 2.03 2.08 1ibsA1 PRO 296 HG3 -0.01 0.10 0.01 -0.04 2.03 2.09 1ibsA1 PRO 296 HD2 -0.00 0.11 -0.28 -0.04 3.68 3.47 1ibsA1 PRO 296 HD3 -0.00 0.04 0.02 -0.04 3.65 3.67 1ibsA1 LEU 297 H 0.02 0.09 -0.51 -0.55 8.37 7.43 1ibsA1 LEU 297 HA 0.02 0.10 0.34 -0.75 4.35 4.06 1ibsA1 LEU 297 HB2 0.03 -0.01 0.06 -0.04 1.64 1.68 1ibsA1 LEU 297 HB3 0.04 0.10 0.12 -0.04 1.64 1.86 1ibsA1 LEU 297 HG 0.07 -0.02 -0.22 -0.04 1.64 1.43 1ibsA1 LEU 297 HD13 0.05 0.01 0.03 -0.04 0.93 0.98 1ibsA1 LEU 297 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 1ibsA1 LEU 298 H 0.03 0.46 0.00 -0.55 8.37 8.32 1ibsA1 LEU 298 HA 0.05 0.04 0.40 -0.75 4.35 4.08 1ibsA1 LEU 298 HB2 0.03 0.05 0.07 -0.04 1.64 1.76 1ibsA1 LEU 298 HB3 0.05 -0.02 -0.06 -0.04 1.64 1.57 1ibsA1 LEU 298 HG 0.06 0.12 0.01 -0.04 1.64 1.79 1ibsA1 LEU 298 HD13 0.07 -0.02 -0.13 -0.04 0.93 0.80 1ibsA1 LEU 298 HD23 0.09 -0.01 -0.16 -0.04 0.89 0.77 1ibsA1 ALA 299 H 0.01 0.67 -0.13 -0.55 8.40 8.40 1ibsA1 ALA 299 HA -0.03 -0.01 0.34 -0.75 4.34 3.88 1ibsA1 ALA 299 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 1ibsA1 GLU 300 H -0.00 0.46 -0.28 -0.55 8.60 8.23 1ibsA1 GLU 300 HA -0.01 0.03 0.37 -0.75 4.29 3.92 1ibsA1 GLU 300 HB2 0.00 0.06 0.11 -0.04 2.09 2.23 1ibsA1 GLU 300 HB3 0.01 0.13 0.11 -0.04 1.99 2.19 1ibsA1 GLU 300 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.27 1ibsA1 GLU 300 HG3 0.01 -0.01 -0.16 -0.04 2.34 2.14 1ibsA1 ALA 301 H 0.01 0.36 -0.29 -0.55 8.40 7.93 1ibsA1 ALA 301 HA 0.02 0.03 0.41 -0.75 4.34 4.05 1ibsA1 ALA 301 HB3 0.06 0.00 0.05 -0.04 1.41 1.47 1ibsA1 ILE 302 H -0.04 0.56 -0.16 -0.55 8.25 8.07 1ibsA1 ILE 302 HA -0.15 -0.01 0.30 -0.75 4.18 3.56 1ibsA1 ILE 302 HB -0.16 0.11 0.15 -0.04 1.89 1.95 1ibsA1 ILE 302 HG12 -0.06 0.34 0.04 -0.04 1.49 1.77 1ibsA1 ILE 302 HG13 -0.11 -0.06 -0.07 -0.04 1.21 0.94 1ibsA1 ILE 302 HG23 -0.70 -0.01 -0.19 -0.04 0.93 -0.01 1ibsA1 ILE 302 HD13 -0.07 -0.04 -0.11 -0.04 0.88 0.62 1ibsA1 ILE 303 H -0.08 0.44 -0.10 -0.55 8.25 7.96 1ibsA1 ILE 303 HA -0.01 0.04 0.27 -0.75 4.18 3.72 1ibsA1 ILE 303 HB -0.02 0.06 0.12 -0.04 1.89 2.01 1ibsA1 ILE 303 HG12 -0.06 -0.03 0.02 -0.04 1.49 1.39 1ibsA1 ILE 303 HG13 -0.05 0.21 0.09 -0.04 1.21 1.41 1ibsA1 ILE 303 HG23 0.00 -0.00 -0.14 -0.04 0.93 0.75 1ibsA1 ILE 303 HD13 -0.03 0.00 -0.02 -0.04 0.88 0.80 1ibsA1 ARG 304 H -0.00 0.58 -0.13 -0.55 8.46 8.35 1ibsA1 ARG 304 HA -0.00 -0.03 0.23 -0.75 4.34 3.79 1ibsA1 ARG 304 HB2 0.02 0.04 0.02 -0.04 1.90 1.93 1ibsA1 ARG 304 HB3 0.01 -0.00 -0.14 -0.04 1.80 1.63 1ibsA1 ARG 304 HG2 -0.02 -0.09 -0.01 -0.04 1.67 1.51 1ibsA1 ARG 304 HG3 -0.00 0.41 0.06 -0.04 1.67 2.09 1ibsA1 ARG 304 HD2 0.02 -0.05 -0.07 -0.04 3.22 3.07 1ibsA1 ARG 304 HD3 -0.00 0.09 -0.18 -0.04 3.22 3.09 1ibsA1 VAL 305 H 0.04 0.55 -0.48 -0.55 8.24 7.81 1ibsA1 VAL 305 HA 0.07 0.01 0.68 -0.75 4.13 4.14 1ibsA1 VAL 305 HB 0.13 0.19 0.17 -0.04 2.12 2.57 1ibsA1 VAL 305 HG13 0.21 -0.03 -0.17 -0.04 0.97 0.95 1ibsA1 VAL 305 HG23 0.09 -0.04 -0.03 -0.04 0.95 0.92 1ibsA1 HIS 306 H 0.13 0.74 0.12 -0.55 8.41 8.85 1ibsA1 HIS 306 HA 0.15 -0.00 0.28 -0.75 4.63 4.31 1ibsA1 HIS 306 HB2 -0.06 -0.06 0.00 -0.04 3.26 3.10 1ibsA1 HIS 306 HB3 -0.04 0.06 0.07 -0.04 3.20 3.25 1ibsA1 HIS 306 HD2 0.00 -0.01 -0.15 -0.04 6.97 6.77 1ibsA1 HIS 306 HE1 0.09 0.01 -0.07 -0.04 7.75 7.73 1ibsA1 GLU 307 H 0.03 0.58 -0.15 -0.55 8.60 8.51 1ibsA1 GLU 307 HA -0.16 0.22 0.99 -0.75 4.29 4.58 1ibsA1 GLU 307 HB2 -0.00 0.04 -0.05 -0.04 2.09 2.04 1ibsA1 GLU 307 HB3 -0.03 -0.05 -0.04 -0.04 1.99 1.83 1ibsA1 GLU 307 HG2 -0.03 -0.04 0.00 -0.04 2.34 2.24 1ibsA1 GLU 307 HG3 -0.06 0.06 -0.13 -0.04 2.34 2.17 1ibsA1 GLN 308 H 0.00 0.19 -0.52 -0.55 8.47 7.59 1ibsA1 GLN 308 HA 0.01 0.04 0.36 -0.75 4.36 4.02 1ibsA1 GLN 308 HB2 -0.02 0.18 0.09 -0.04 2.15 2.36 1ibsA1 GLN 308 HB3 -0.01 -0.12 0.09 -0.04 2.02 1.95 1ibsA1 GLN 308 HG2 0.00 0.06 -0.05 -0.04 2.40 2.37 1ibsA1 GLN 308 HG3 -0.05 0.03 -0.61 -0.04 2.39 1.72 1ibsA1 GLN 308 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.84 1ibsA1 GLN 308 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.62 1ibsA1 GLN 309 H 0.00 0.67 0.23 -0.55 8.47 8.83 1ibsA1 GLN 309 HA -0.02 0.09 0.70 -0.75 4.36 4.37 1ibsA1 GLN 309 HB2 -0.03 -0.01 -0.04 -0.04 2.15 2.03 1ibsA1 GLN 309 HB3 -0.06 -0.05 0.02 -0.04 2.02 1.89 1ibsA1 GLN 309 HG2 -0.04 0.06 -0.23 -0.04 2.40 2.15 1ibsA1 GLN 309 HG3 -0.02 -0.04 -0.70 -0.04 2.39 1.58 1ibsA1 GLN 309 HE21 -0.04 -0.01 -0.11 -0.04 6.97 6.77 1ibsA1 GLN 309 HE22 -0.05 -0.00 -0.09 -0.04 7.69 7.51 1ibsA1 SER 310 H -0.02 0.13 0.10 -0.55 8.46 8.13 1ibsA1 SER 310 HA 0.03 0.01 0.40 -0.75 4.49 4.17 1ibsA1 SER 310 HB2 0.02 0.09 0.14 -0.04 3.95 4.16 1ibsA1 SER 310 HB3 0.05 0.03 0.14 -0.04 3.93 4.11 1ibsA1 VAL 311 H 0.05 0.14 0.26 -0.55 8.24 8.13 1ibsA1 VAL 311 HA -0.00 0.20 0.67 -0.75 4.13 4.24 1ibsA1 VAL 311 HB 0.09 -0.05 0.08 -0.04 2.12 2.20 1ibsA1 VAL 311 HG13 0.08 -0.01 -0.04 -0.04 0.97 0.96 1ibsA1 VAL 311 HG23 0.05 0.05 -0.05 -0.04 0.95 0.96 1ibsA1 SER 312 H 0.06 0.05 0.04 -0.55 8.46 8.07 1ibsA1 SER 312 HA 0.32 0.09 0.28 -0.75 4.49 4.41 1ibsA1 SER 312 HB2 0.19 0.05 0.04 -0.04 3.95 4.19 1ibsA1 SER 312 HB3 0.17 0.01 0.10 -0.04 3.93 4.16 1ibsA1 TYR 313 H 0.03 0.02 -0.83 -0.55 8.29 6.97 1ibsA1 TYR 313 HA -0.11 0.03 0.29 -0.75 4.56 4.01 1ibsA1 TYR 313 HB2 -0.07 -0.09 0.01 -0.04 3.06 2.86 1ibsA1 TYR 313 HB3 -0.12 0.25 -0.08 -0.04 2.98 2.98 1ibsA1 TYR 313 HD2 -0.07 0.01 -0.11 -0.04 7.15 6.93 1ibsA1 TYR 313 HE2 -0.04 -0.01 -0.03 -0.04 6.85 6.73 1ibsA1 LEU 314 H -0.66 0.48 -0.55 -0.55 8.37 7.09 1ibsA1 LEU 314 HA -0.43 0.16 0.72 -0.75 4.35 4.04 1ibsA1 LEU 314 HB2 -0.55 0.13 0.12 -0.04 1.64 1.30 1ibsA1 LEU 314 HB3 -0.25 -0.09 0.20 -0.04 1.64 1.46 1ibsA1 LEU 314 HG -0.05 -0.04 -0.03 -0.04 1.64 1.48 1ibsA1 LEU 314 HD13 0.09 0.03 -0.20 -0.04 0.93 0.82 1ibsA1 LEU 314 HD23 -0.05 0.00 -0.05 -0.04 0.89 0.76 1ibsA1 PHE 315 H -0.34 0.32 -0.29 -0.55 8.34 7.47 1ibsA1 PHE 315 HA -0.07 0.20 0.84 -0.75 4.62 4.84 1ibsA1 PHE 315 HB2 -0.06 0.05 0.01 -0.04 3.15 3.11 1ibsA1 PHE 315 HB3 -0.05 -0.06 0.04 -0.04 3.06 2.94 1ibsA1 PHE 315 HD2 -0.04 0.03 0.05 -0.04 7.28 7.28 1ibsA1 PHE 315 HE2 -0.01 -0.13 -0.00 -0.04 7.38 7.20 1ibsA1 PHE 315 HZ 0.01 -0.07 -0.15 -0.04 7.32 7.07