============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 26 0.840 48.975 68.131 23.176 -99.200 -91.000 PHE 38 1.000 70.436 78.434 9.609 -99.200 -91.000 HIS 49 0.900 66.016 74.722 32.786 -99.200 -91.000 HIS 51 0.900 59.215 71.403 27.629 -99.200 -91.000 HIS 54 0.900 58.173 66.116 26.099 -99.200 -91.000 PHE 72 1.000 74.194 64.584 18.743 -99.200 -91.000 TRP 78 1.040 66.426 61.072 18.153 -99.200 -91.000 TRP6 78 1.020 64.179 60.592 17.581 -99.200 -91.000 HIS 86 0.900 82.131 63.159 0.438 -99.200 -91.000 TYR 109 0.840 64.554 68.543 2.194 -99.200 -91.000 TRP 112 1.040 66.000 61.003 -2.460 -99.200 -91.000 TRP6 112 1.020 65.369 58.809 -1.957 -99.200 -91.000 TRP 119 1.040 72.243 58.235 3.592 -99.200 -91.000 TRP6 119 1.020 70.062 58.644 2.760 -99.200 -91.000 TYR 129 0.840 59.662 59.690 1.051 -99.200 -91.000 HIS 130 0.900 60.625 66.874 4.662 -99.200 -91.000 TRP 142 1.040 51.011 61.377 1.765 -99.200 -91.000 TRP6 142 1.020 53.354 61.383 2.130 -99.200 -91.000 TYR 171 0.840 44.089 54.933 3.872 -99.200 -91.000 PHE 173 1.000 51.710 57.681 5.172 -99.200 -91.000 PHE 181 1.000 52.602 58.602 10.796 -99.200 -91.000 PHE 206 1.000 45.372 51.665 10.057 -99.200 -91.000 TRP 207 1.040 53.004 51.251 12.388 -99.200 -91.000 TRP6 207 1.020 51.743 52.946 11.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iebA1 THR 2 HA 0.04 -0.09 0.11 -0.75 4.39 3.69 3iebA1 THR 2 HB 0.02 -0.02 0.05 -0.04 4.32 4.33 3iebA1 THR 2 HG23 0.02 -0.03 0.09 -0.04 1.22 1.25 3iebA1 LYS 3 H 0.04 -0.01 0.07 -0.55 8.42 7.96 3iebA1 LYS 3 HA 0.03 0.06 0.68 -0.75 4.32 4.34 3iebA1 LYS 3 HB2 0.07 -0.09 0.14 -0.04 1.87 1.95 3iebA1 LYS 3 HB3 0.03 -0.01 0.08 -0.04 1.79 1.85 3iebA1 LYS 3 HG2 0.08 0.00 -0.06 -0.04 1.46 1.43 3iebA1 LYS 3 HG3 0.16 0.05 0.01 -0.04 1.46 1.63 3iebA1 LYS 3 HD2 0.17 0.04 -0.05 -0.04 1.69 1.81 3iebA1 LYS 3 HD3 0.14 -0.01 0.02 -0.04 1.68 1.79 3iebA1 LYS 3 HE2 0.06 -0.04 0.01 -0.04 2.99 2.99 3iebA1 LYS 3 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.98 3iebA1 PRO 4 HA -0.27 0.37 0.07 -0.51 4.44 4.09 3iebA1 PRO 4 HB2 -0.27 -0.12 -0.09 -0.04 2.28 1.76 3iebA1 PRO 4 HB3 -0.66 -0.09 -0.32 -0.04 2.02 0.91 3iebA1 PRO 4 HG2 -2.18 -0.08 -0.01 -0.04 2.03 -0.28 3iebA1 PRO 4 HG3 -1.40 0.16 0.06 -0.04 2.03 0.82 3iebA1 PRO 4 HD2 -0.40 -0.03 0.14 -0.04 3.68 3.35 3iebA1 PRO 4 HD3 -0.82 0.27 0.31 -0.04 3.65 3.36 3iebA1 ILE 6 HA 0.08 -0.04 0.30 -0.75 4.18 3.77 3iebA1 ILE 6 HB 0.06 -0.08 0.22 -0.04 1.89 2.05 3iebA1 ILE 6 HG12 0.06 0.07 0.26 -0.04 1.49 1.84 3iebA1 ILE 6 HG13 0.08 0.04 0.10 -0.04 1.21 1.39 3iebA1 ILE 6 HG23 0.08 -0.01 -0.08 -0.04 0.93 0.88 3iebA1 ILE 6 HD13 0.09 -0.03 -0.04 -0.04 0.88 0.86 3iebA1 GLN 7 H 0.06 0.45 0.33 -0.55 8.47 8.76 3iebA1 GLN 7 HA -0.00 0.27 1.19 -0.75 4.36 5.06 3iebA1 GLN 7 HB2 0.04 0.06 -0.14 -0.04 2.15 2.07 3iebA1 GLN 7 HB3 0.04 -0.02 -0.05 -0.04 2.02 1.95 3iebA1 GLN 7 HG2 0.02 -0.18 -0.52 -0.04 2.40 1.69 3iebA1 GLN 7 HG3 -0.00 0.15 -0.26 -0.04 2.39 2.23 3iebA1 GLN 7 HE21 0.11 -0.01 -0.27 -0.04 6.97 6.76 3iebA1 GLN 7 HE22 0.04 -0.08 -0.31 -0.04 7.69 7.30 3iebA1 ILE 8 H -0.03 0.73 0.38 -0.55 8.25 8.78 3iebA1 ILE 8 HA 0.01 0.49 1.15 -0.75 4.18 5.08 3iebA1 ILE 8 HB -0.03 0.05 -0.02 -0.04 1.89 1.85 3iebA1 ILE 8 HG12 -0.03 -0.17 -0.40 -0.04 1.49 0.86 3iebA1 ILE 8 HG13 0.00 0.19 0.08 -0.04 1.21 1.43 3iebA1 ILE 8 HG23 -0.10 0.00 0.06 -0.04 0.93 0.85 3iebA1 ILE 8 HD13 -0.03 -0.03 -0.23 -0.04 0.88 0.54 3iebA1 ALA 9 H 0.02 0.50 0.13 -0.55 8.40 8.50 3iebA1 ALA 9 HA -0.00 0.17 0.83 -0.75 4.34 4.58 3iebA1 ALA 9 HB3 0.03 -0.03 -0.07 -0.04 1.41 1.29 3iebA1 LEU 10 H -0.02 0.74 0.24 -0.55 8.37 8.78 3iebA1 LEU 10 HA -0.01 -0.02 0.67 -0.75 4.35 4.24 3iebA1 LEU 10 HB2 -0.03 0.07 0.33 -0.04 1.64 1.97 3iebA1 LEU 10 HB3 -0.02 -0.13 0.07 -0.04 1.64 1.52 3iebA1 LEU 10 HG -0.06 0.10 0.00 -0.04 1.64 1.65 3iebA1 LEU 10 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.80 3iebA1 LEU 10 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.73 3iebA1 ASP 11 H 0.00 0.16 0.16 -0.55 8.40 8.18 3iebA1 ASP 11 HA 0.01 0.06 0.75 -0.75 4.63 4.70 3iebA1 ASP 11 HB2 0.02 0.01 0.13 -0.04 2.71 2.83 3iebA1 ASP 11 HB3 0.02 0.01 -0.12 -0.04 2.70 2.57 3iebA1 GLN 12 H 0.00 0.03 -0.07 -0.55 8.47 7.88 3iebA1 GLN 12 HA 0.01 0.09 0.58 -0.75 4.36 4.29 3iebA1 GLN 12 HB2 -0.00 0.04 0.00 -0.04 2.15 2.15 3iebA1 GLN 12 HB3 0.00 -0.09 0.05 -0.04 2.02 1.94 3iebA1 GLN 12 HG2 0.00 -0.01 -0.19 -0.04 2.40 2.15 3iebA1 GLN 12 HG3 0.00 0.04 0.01 -0.04 2.39 2.41 3iebA1 GLN 12 HE21 -0.01 0.05 0.01 -0.04 6.97 6.98 3iebA1 GLN 12 HE22 0.00 0.04 -0.02 -0.04 7.69 7.67 3iebA1 THR 13 H 0.01 0.11 0.14 -0.55 8.28 7.99 3iebA1 THR 13 HA 0.02 0.26 0.65 -0.75 4.39 4.57 3iebA1 THR 13 HB 0.01 0.07 0.17 -0.04 4.32 4.53 3iebA1 THR 13 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 3iebA1 ASN 14 H 0.00 0.02 -0.11 -0.55 8.53 7.90 3iebA1 ASN 14 HA 0.00 0.26 0.39 -0.75 4.76 4.66 3iebA1 ASN 14 HB2 0.00 0.02 0.07 -0.04 2.88 2.94 3iebA1 ASN 14 HB3 0.00 0.17 -0.10 -0.04 2.79 2.82 3iebA1 ASN 14 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 3iebA1 ASN 14 HD22 0.00 0.06 -0.08 -0.04 7.74 7.68 3iebA1 LEU 15 H -0.00 0.28 0.06 -0.55 8.37 8.16 3iebA1 LEU 15 HA -0.01 0.06 0.18 -0.75 4.35 3.83 3iebA1 LEU 15 HB2 -0.01 0.08 0.05 -0.04 1.64 1.72 3iebA1 LEU 15 HB3 -0.01 0.01 0.05 -0.04 1.64 1.64 3iebA1 LEU 15 HG -0.01 0.00 -0.16 -0.04 1.64 1.44 3iebA1 LEU 15 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 3iebA1 LEU 15 HD23 -0.02 0.03 -0.16 -0.04 0.89 0.71 3iebA1 THR 16 H -0.00 0.11 -0.11 -0.55 8.28 7.72 3iebA1 THR 16 HA -0.00 0.14 0.41 -0.75 4.39 4.19 3iebA1 THR 16 HB -0.00 -0.09 0.07 -0.04 4.32 4.26 3iebA1 THR 16 HG23 -0.00 0.03 -0.08 -0.04 1.22 1.12 3iebA1 ASP 17 H 0.00 0.09 -0.15 -0.55 8.40 7.79 3iebA1 ASP 17 HA 0.00 0.09 0.45 -0.75 4.63 4.42 3iebA1 ASP 17 HB2 0.00 0.01 0.13 -0.04 2.71 2.81 3iebA1 ASP 17 HB3 0.00 -0.01 -0.00 -0.04 2.70 2.65 3iebA1 ALA 18 H -0.00 0.44 -0.10 -0.55 8.40 8.18 3iebA1 ALA 18 HA -0.01 -0.05 0.40 -0.75 4.34 3.93 3iebA1 ALA 18 HB3 -0.01 0.02 0.00 -0.04 1.41 1.38 3iebA1 VAL 19 H 0.00 0.75 -0.16 -0.55 8.24 8.29 3iebA1 VAL 19 HA 0.03 0.03 0.42 -0.75 4.13 3.86 3iebA1 VAL 19 HB 0.00 0.09 0.18 -0.04 2.12 2.36 3iebA1 VAL 19 HG13 0.00 -0.00 -0.11 -0.04 0.97 0.82 3iebA1 VAL 19 HG23 -0.00 -0.01 -0.03 -0.04 0.95 0.87 3iebA1 ALA 20 H 0.01 0.42 -0.17 -0.55 8.40 8.10 3iebA1 ALA 20 HA 0.01 0.07 0.39 -0.75 4.34 4.06 3iebA1 ALA 20 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 3iebA1 VAL 21 H -0.00 0.41 -0.15 -0.55 8.24 7.95 3iebA1 VAL 21 HA -0.01 0.03 0.58 -0.75 4.13 3.97 3iebA1 VAL 21 HB -0.02 0.04 0.17 -0.04 2.12 2.27 3iebA1 VAL 21 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 3iebA1 VAL 21 HG23 0.00 0.00 0.02 -0.04 0.95 0.94 3iebA1 ALA 22 H -0.02 0.70 0.08 -0.55 8.40 8.61 3iebA1 ALA 22 HA -0.22 -0.02 0.37 -0.75 4.34 3.71 3iebA1 ALA 22 HB3 -0.03 0.03 0.09 -0.04 1.41 1.45 3iebA1 SER 23 H 0.06 0.48 -0.34 -0.55 8.46 8.11 3iebA1 SER 23 HA 0.19 0.06 0.31 -0.75 4.49 4.30 3iebA1 SER 23 HB2 0.07 0.02 0.10 -0.04 3.95 4.09 3iebA1 SER 23 HB3 0.04 0.06 0.14 -0.04 3.93 4.13 3iebA1 ASN 24 H -0.02 0.28 -0.25 -0.55 8.53 8.00 3iebA1 ASN 24 HA 0.01 0.07 0.73 -0.75 4.76 4.83 3iebA1 ASN 24 HB2 -0.01 0.04 0.29 -0.04 2.88 3.17 3iebA1 ASN 24 HB3 0.04 -0.08 0.01 -0.04 2.79 2.72 3iebA1 ASN 24 HD21 0.02 -0.10 -0.00 -0.04 7.03 6.90 3iebA1 ASN 24 HD22 0.01 -0.09 -0.03 -0.04 7.74 7.59 3iebA1 VAL 25 H -0.17 0.55 0.03 -0.55 8.24 8.10 3iebA1 VAL 25 HA -0.70 0.11 0.60 -0.75 4.13 3.38 3iebA1 VAL 25 HB -0.52 0.02 0.01 -0.04 2.12 1.59 3iebA1 VAL 25 HG13 -0.04 -0.01 -0.04 -0.04 0.97 0.84 3iebA1 VAL 25 HG23 -0.25 0.06 -0.12 -0.04 0.95 0.60 3iebA1 ALA 26 H -0.26 0.34 -0.25 -0.55 8.40 7.69 3iebA1 ALA 26 HA -0.50 0.03 0.21 -0.75 4.34 3.33 3iebA1 ALA 26 HB3 -0.28 0.04 0.05 -0.04 1.41 1.18 3iebA1 SER 27 H -0.08 0.11 -0.32 -0.55 8.46 7.63 3iebA1 SER 27 HA 0.05 0.10 0.31 -0.75 4.49 4.19 3iebA1 SER 27 HB2 0.08 -0.02 0.07 -0.04 3.95 4.04 3iebA1 SER 27 HB3 0.06 -0.02 0.06 -0.04 3.93 3.99 3iebA1 TYR 28 H -0.42 0.36 -0.23 -0.55 8.29 7.45 3iebA1 TYR 28 HA 0.02 0.23 0.90 -0.75 4.56 4.95 3iebA1 TYR 28 HB2 0.01 -0.04 0.18 -0.04 3.06 3.17 3iebA1 TYR 28 HB3 0.01 -0.04 -0.07 -0.04 2.98 2.84 3iebA1 TYR 28 HD2 0.01 -0.03 -0.07 -0.04 7.15 7.02 3iebA1 TYR 28 HE2 0.00 0.10 -0.09 -0.04 6.85 6.82 3iebA1 VAL 29 H -0.06 0.44 -0.09 -0.55 8.24 7.99 3iebA1 VAL 29 HA 0.02 0.10 0.84 -0.75 4.13 4.33 3iebA1 VAL 29 HB -0.21 0.05 -0.11 -0.04 2.12 1.81 3iebA1 VAL 29 HG13 -0.05 -0.05 -0.19 -0.04 0.97 0.65 3iebA1 VAL 29 HG23 -0.20 -0.04 -0.23 -0.04 0.95 0.43 3iebA1 ASP 30 H 0.01 0.43 0.26 -0.55 8.40 8.55 3iebA1 ASP 30 HA -0.09 0.12 0.76 -0.75 4.63 4.67 3iebA1 ASP 30 HB2 -0.01 0.12 0.11 -0.04 2.71 2.89 3iebA1 ASP 30 HB3 -0.05 -0.07 0.04 -0.04 2.70 2.58 3iebA1 VAL 31 H -0.01 0.43 0.29 -0.55 8.24 8.40 3iebA1 VAL 31 HA -0.13 0.28 0.99 -0.75 4.13 4.52 3iebA1 VAL 31 HB -0.04 -0.14 0.04 -0.04 2.12 1.94 3iebA1 VAL 31 HG13 -0.26 -0.03 -0.31 -0.04 0.97 0.33 3iebA1 VAL 31 HG23 -0.12 0.03 -0.21 -0.04 0.95 0.62 3iebA1 ILE 32 H -0.11 0.74 0.26 -0.55 8.25 8.58 3iebA1 ILE 32 HA -0.10 0.11 0.99 -0.75 4.18 4.42 3iebA1 ILE 32 HB -0.15 0.09 0.11 -0.04 1.89 1.88 3iebA1 ILE 32 HG12 -0.29 -0.06 -0.09 -0.04 1.49 1.01 3iebA1 ILE 32 HG13 -0.26 0.05 -0.26 -0.04 1.21 0.70 3iebA1 ILE 32 HG23 -0.13 -0.04 -0.12 -0.04 0.93 0.60 3iebA1 ILE 32 HD13 -0.74 0.01 -0.05 -0.04 0.88 0.06 3iebA1 GLU 33 H -0.06 0.56 0.30 -0.55 8.60 8.86 3iebA1 GLU 33 HA -0.04 0.16 1.00 -0.75 4.29 4.66 3iebA1 GLU 33 HB2 0.00 0.05 -0.19 -0.04 2.09 1.91 3iebA1 GLU 33 HB3 -0.01 -0.01 0.16 -0.04 1.99 2.09 3iebA1 GLU 33 HG2 -0.00 -0.14 -0.65 -0.04 2.34 1.50 3iebA1 GLU 33 HG3 0.00 0.08 -0.32 -0.04 2.34 2.06 3iebA1 VAL 34 H -0.04 0.89 0.32 -0.55 8.24 8.86 3iebA1 VAL 34 HA -0.03 0.04 0.87 -0.75 4.13 4.25 3iebA1 VAL 34 HB -0.06 0.02 0.31 -0.04 2.12 2.35 3iebA1 VAL 34 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.74 3iebA1 VAL 34 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.81 3iebA1 GLY 35 H -0.02 0.56 0.25 -0.55 8.43 8.67 3iebA1 GLY 35 HA2 -0.01 0.07 0.41 -0.51 4.01 3.98 3iebA1 GLY 35 HA3 0.00 0.01 0.24 -0.51 4.01 3.75 3iebA1 THR 36 H -0.00 0.15 0.15 -0.55 8.28 8.03 3iebA1 THR 36 HA -0.11 0.13 0.35 -0.75 4.39 4.00 3iebA1 THR 36 HB -0.09 0.35 0.23 -0.04 4.32 4.77 3iebA1 THR 36 HG23 -0.01 -0.03 0.09 -0.04 1.22 1.23 3iebA1 ILE 37 H 0.03 0.02 -0.26 -0.55 8.25 7.49 3iebA1 ILE 37 HA 0.11 0.10 0.40 -0.75 4.18 4.03 3iebA1 ILE 37 HB 0.03 -0.07 0.05 -0.04 1.89 1.86 3iebA1 ILE 37 HG12 0.04 0.05 -0.00 -0.04 1.49 1.53 3iebA1 ILE 37 HG13 0.04 -0.09 0.00 -0.04 1.21 1.13 3iebA1 ILE 37 HG23 0.03 0.04 -0.16 -0.04 0.93 0.80 3iebA1 ILE 37 HD13 0.02 0.00 0.02 -0.04 0.88 0.88 3iebA1 LEU 38 H 0.01 0.08 -0.18 -0.55 8.37 7.73 3iebA1 LEU 38 HA 0.01 0.13 0.40 -0.75 4.35 4.13 3iebA1 LEU 38 HB2 -0.00 -0.02 0.02 -0.04 1.64 1.60 3iebA1 LEU 38 HB3 -0.02 0.09 0.12 -0.04 1.64 1.78 3iebA1 LEU 38 HG -0.02 0.03 -0.22 -0.04 1.64 1.39 3iebA1 LEU 38 HD13 -0.00 -0.04 -0.23 -0.04 0.93 0.61 3iebA1 LEU 38 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.75 3iebA1 ALA 39 H -0.06 0.63 -0.13 -0.55 8.40 8.30 3iebA1 ALA 39 HA -0.09 0.05 0.38 -0.75 4.34 3.92 3iebA1 ALA 39 HB3 -0.23 0.02 0.00 -0.04 1.41 1.16 3iebA1 PHE 40 H 0.02 0.54 -0.21 -0.55 8.34 8.13 3iebA1 PHE 40 HA -0.02 0.07 0.52 -0.75 4.62 4.43 3iebA1 PHE 40 HB2 -0.02 0.09 0.14 -0.04 3.15 3.31 3iebA1 PHE 40 HB3 -0.02 -0.03 -0.00 -0.04 3.06 2.96 3iebA1 PHE 40 HD2 -0.03 0.03 -0.00 -0.04 7.28 7.24 3iebA1 PHE 40 HE2 -0.04 -0.02 -0.03 -0.04 7.38 7.25 3iebA1 PHE 40 HZ -0.04 -0.03 -0.04 -0.04 7.32 7.17 3iebA1 ALA 41 H 0.08 0.49 -0.10 -0.55 8.40 8.33 3iebA1 ALA 41 HA 0.05 0.01 0.58 -0.75 4.34 4.23 3iebA1 ALA 41 HB3 0.03 0.01 0.10 -0.04 1.41 1.50 3iebA1 GLU 42 H 0.01 0.43 -0.16 -0.55 8.60 8.34 3iebA1 GLU 42 HA 0.01 0.14 0.59 -0.75 4.29 4.27 3iebA1 GLU 42 HB2 -0.01 0.15 0.01 -0.04 2.09 2.20 3iebA1 GLU 42 HB3 -0.01 -0.07 -0.04 -0.04 1.99 1.83 3iebA1 GLU 42 HG2 0.00 0.05 -0.30 -0.04 2.34 2.05 3iebA1 GLU 42 HG3 -0.00 -0.16 -0.11 -0.04 2.34 2.03 3iebA1 GLY 43 H -0.02 0.44 0.02 -0.55 8.43 8.33 3iebA1 GLY 43 HA2 -0.05 0.13 0.32 -0.51 4.01 3.90 3iebA1 GLY 43 HA3 -0.02 0.11 0.44 -0.51 4.01 4.04 3iebA1 LYS 45 HA -0.03 -0.00 0.33 -0.75 4.32 3.87 3iebA1 LYS 45 HB2 -0.02 0.03 0.07 -0.04 1.87 1.90 3iebA1 LYS 45 HB3 -0.02 0.10 -0.17 -0.04 1.79 1.66 3iebA1 LYS 45 HG2 -0.02 -0.07 -0.24 -0.04 1.46 1.09 3iebA1 LYS 45 HG3 -0.03 0.01 0.02 -0.04 1.46 1.42 3iebA1 LYS 45 HD2 -0.02 0.04 -0.00 -0.04 1.69 1.67 3iebA1 LYS 45 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 3iebA1 LYS 45 HE2 -0.03 -0.05 -0.04 -0.04 2.99 2.83 3iebA1 LYS 45 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 3iebA1 ALA 46 H -0.03 0.55 0.32 -0.55 8.40 8.69 3iebA1 ALA 46 HA -0.02 -0.05 0.42 -0.75 4.34 3.94 3iebA1 ALA 46 HB3 -0.03 0.00 -0.00 -0.04 1.41 1.34 3iebA1 VAL 47 H -0.04 0.25 -0.25 -0.55 8.24 7.66 3iebA1 VAL 47 HA -0.03 0.05 0.32 -0.75 4.13 3.72 3iebA1 VAL 47 HB -0.04 0.01 -0.06 -0.04 2.12 1.99 3iebA1 VAL 47 HG13 -0.03 0.08 -0.34 -0.04 0.97 0.63 3iebA1 VAL 47 HG23 -0.06 0.00 -0.05 -0.04 0.95 0.80 3iebA1 SER 48 H -0.02 0.05 -0.22 -0.55 8.46 7.72 3iebA1 SER 48 HA 0.00 0.39 0.46 -0.75 4.49 4.59 3iebA1 SER 48 HB2 -0.02 0.08 0.13 -0.04 3.95 4.10 3iebA1 SER 48 HB3 -0.02 -0.04 -0.06 -0.04 3.93 3.77 3iebA1 THR 49 H -0.02 0.42 -0.28 -0.55 8.28 7.85 3iebA1 THR 49 HA -0.03 0.05 0.30 -0.75 4.39 3.95 3iebA1 THR 49 HB -0.03 -0.06 0.04 -0.04 4.32 4.23 3iebA1 THR 49 HG23 -0.04 0.15 0.03 -0.04 1.22 1.31 3iebA1 LEU 50 H 0.00 0.41 -0.17 -0.55 8.37 8.07 3iebA1 LEU 50 HA 0.03 -0.01 0.46 -0.75 4.35 4.07 3iebA1 LEU 50 HB2 0.01 0.15 0.11 -0.04 1.64 1.87 3iebA1 LEU 50 HB3 0.06 0.00 -0.04 -0.04 1.64 1.62 3iebA1 LEU 50 HG 0.01 -0.02 0.03 -0.04 1.64 1.63 3iebA1 LEU 50 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 3iebA1 LEU 50 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.86 3iebA1 ARG 51 H 0.02 0.53 -0.26 -0.55 8.46 8.19 3iebA1 ARG 51 HA 0.02 0.08 0.30 -0.75 4.34 3.99 3iebA1 ARG 51 HB2 0.01 -0.02 0.02 -0.04 1.90 1.87 3iebA1 ARG 51 HB3 0.02 0.09 0.18 -0.04 1.80 2.05 3iebA1 ARG 51 HG2 0.02 0.01 0.04 -0.04 1.67 1.70 3iebA1 ARG 51 HG3 0.03 -0.06 -0.25 -0.04 1.67 1.36 3iebA1 ARG 51 HD2 0.01 -0.07 -0.05 -0.04 3.22 3.07 3iebA1 ARG 51 HD3 0.01 -0.05 0.12 -0.04 3.22 3.27 3iebA1 HIS 52 H 0.09 0.40 -0.30 -0.55 8.41 8.06 3iebA1 HIS 52 HA -0.04 0.07 0.53 -0.75 4.63 4.44 3iebA1 HIS 52 HB2 -0.03 -0.03 0.08 -0.04 3.26 3.24 3iebA1 HIS 52 HB3 -0.05 0.09 0.18 -0.04 3.20 3.38 3iebA1 HIS 52 HD2 -0.03 -0.00 0.01 -0.04 6.97 6.91 3iebA1 HIS 52 HE1 -0.05 -0.06 -0.05 -0.04 7.75 7.54 3iebA1 ASN 53 H -0.01 0.48 -0.07 -0.55 8.53 8.38 3iebA1 ASN 53 HA -0.24 -0.02 0.45 -0.75 4.76 4.19 3iebA1 ASN 53 HB2 -0.40 0.03 0.12 -0.04 2.88 2.59 3iebA1 ASN 53 HB3 -0.75 -0.08 0.03 -0.04 2.79 1.95 3iebA1 ASN 53 HD21 -0.02 -0.11 -0.04 -0.04 7.03 6.81 3iebA1 ASN 53 HD22 -0.06 -0.05 -0.02 -0.04 7.74 7.57 3iebA1 HIS 54 H -0.10 0.41 -0.59 -0.55 8.41 7.59 3iebA1 HIS 54 HA -0.01 0.10 0.82 -0.75 4.63 4.79 3iebA1 HIS 54 HB2 -0.08 0.11 0.10 -0.04 3.26 3.35 3iebA1 HIS 54 HB3 -0.07 -0.08 0.09 -0.04 3.20 3.10 3iebA1 HIS 54 HD2 -0.10 -0.03 -0.04 -0.04 6.97 6.76 3iebA1 HIS 54 HE1 -0.09 -0.02 -0.19 -0.04 7.75 7.40 3iebA1 PRO 55 HA -0.00 0.24 0.33 -0.51 4.44 4.49 3iebA1 PRO 55 HB2 -0.03 -0.04 0.03 -0.04 2.28 2.20 3iebA1 PRO 55 HB3 -0.06 0.04 0.14 -0.04 2.02 2.10 3iebA1 PRO 55 HG2 -0.03 -0.05 0.02 -0.04 2.03 1.93 3iebA1 PRO 55 HG3 -0.09 -0.01 0.05 -0.04 2.03 1.94 3iebA1 PRO 55 HD2 -0.03 0.06 0.05 -0.04 3.68 3.73 3iebA1 PRO 55 HD3 -0.14 0.35 -0.26 -0.04 3.65 3.56 3iebA1 ASN 56 H 0.08 -0.02 -0.56 -0.55 8.53 7.49 3iebA1 ASN 56 HA -0.03 0.20 0.73 -0.75 4.76 4.91 3iebA1 ASN 56 HB2 -0.01 -0.01 0.00 -0.04 2.88 2.82 3iebA1 ASN 56 HB3 -0.06 -0.01 0.10 -0.04 2.79 2.78 3iebA1 ASN 56 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.91 3iebA1 ASN 56 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 3iebA1 HIS 57 H 0.16 0.33 -0.08 -0.55 8.41 8.28 3iebA1 HIS 57 HA -0.10 0.17 0.72 -0.75 4.63 4.67 3iebA1 HIS 57 HB2 -0.06 0.04 0.06 -0.04 3.26 3.26 3iebA1 HIS 57 HB3 -0.14 0.03 -0.03 -0.04 3.20 3.02 3iebA1 HIS 57 HD2 -0.15 -0.10 -0.38 -0.04 6.97 6.30 3iebA1 HIS 57 HE1 -0.09 -0.10 -0.03 -0.04 7.75 7.48 3iebA1 ILE 58 H -0.16 0.36 0.30 -0.55 8.25 8.20 3iebA1 ILE 58 HA -0.30 0.12 0.74 -0.75 4.18 3.99 3iebA1 ILE 58 HB -0.48 -0.01 0.17 -0.04 1.89 1.53 3iebA1 ILE 58 HG12 -0.37 0.01 0.03 -0.04 1.49 1.13 3iebA1 ILE 58 HG13 -0.23 0.06 0.06 -0.04 1.21 1.05 3iebA1 ILE 58 HG23 -1.63 -0.03 -0.18 -0.04 0.93 -0.94 3iebA1 ILE 58 HD13 -0.19 0.00 -0.04 -0.04 0.88 0.62 3iebA1 LEU 59 H -0.28 0.21 0.22 -0.55 8.37 7.97 3iebA1 LEU 59 HA -0.15 0.36 1.03 -0.75 4.35 4.84 3iebA1 LEU 59 HB2 -0.06 0.15 -0.14 -0.04 1.64 1.55 3iebA1 LEU 59 HB3 -0.07 0.04 0.13 -0.04 1.64 1.70 3iebA1 LEU 59 HG -0.06 -0.10 -0.25 -0.04 1.64 1.19 3iebA1 LEU 59 HD13 -0.05 0.03 -0.07 -0.04 0.93 0.81 3iebA1 LEU 59 HD23 -0.01 0.03 -0.25 -0.04 0.89 0.62 3iebA1 VAL 60 H -0.10 0.61 0.41 -0.55 8.24 8.62 3iebA1 VAL 60 HA 0.02 0.35 1.06 -0.75 4.13 4.80 3iebA1 VAL 60 HB 0.00 -0.17 0.00 -0.04 2.12 1.91 3iebA1 VAL 60 HG13 0.11 -0.02 -0.37 -0.04 0.97 0.64 3iebA1 VAL 60 HG23 0.04 0.03 -0.32 -0.04 0.95 0.66 3iebA1 CYS 61 H -0.03 0.72 0.33 -0.55 8.50 8.97 3iebA1 CYS 61 HA -0.07 0.12 0.93 -0.75 4.58 4.81 3iebA1 CYS 61 HB2 -0.10 0.04 0.03 -0.04 2.97 2.90 3iebA1 CYS 61 HB3 -0.15 0.04 0.20 -0.04 2.97 3.02 3iebA1 ASP 62 H -0.06 0.69 0.09 -0.55 8.40 8.57 3iebA1 ASP 62 HA -0.04 0.10 0.37 -0.75 4.63 4.31 3iebA1 ASP 62 HB2 -0.00 0.01 -0.15 -0.04 2.71 2.53 3iebA1 ASP 62 HB3 -0.03 -0.05 0.15 -0.04 2.70 2.73 3iebA1 LYS 64 HA -0.07 -0.09 -0.12 -0.75 4.32 3.29 3iebA1 LYS 64 HB2 -0.07 0.02 0.14 -0.04 1.87 1.93 3iebA1 LYS 64 HB3 -0.13 -0.05 0.08 -0.04 1.79 1.64 3iebA1 LYS 64 HG2 -0.05 -0.02 -0.16 -0.04 1.46 1.19 3iebA1 LYS 64 HG3 -0.05 0.01 -0.43 -0.04 1.46 0.95 3iebA1 LYS 64 HD2 -0.15 0.01 -0.03 -0.04 1.69 1.48 3iebA1 LYS 64 HD3 -0.40 -0.01 -0.06 -0.04 1.68 1.17 3iebA1 LYS 64 HE2 -0.16 0.00 -0.07 -0.04 2.99 2.72 3iebA1 LYS 64 HE3 0.06 0.01 -0.11 -0.04 2.99 2.91 3iebA1 THR 65 H -0.07 0.56 0.28 -0.55 8.28 8.51 3iebA1 THR 65 HA -0.03 -0.01 0.38 -0.75 4.39 3.97 3iebA1 THR 65 HB -0.05 -0.07 0.14 -0.04 4.32 4.30 3iebA1 THR 65 HG23 -0.02 -0.02 -0.15 -0.04 1.22 0.99 3iebA1 THR 66 H -0.00 0.08 0.28 -0.55 8.28 8.09 3iebA1 THR 66 HA 0.01 0.12 0.86 -0.75 4.39 4.62 3iebA1 THR 66 HB 0.01 -0.00 0.07 -0.04 4.32 4.36 3iebA1 THR 66 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.10 3iebA1 ASP 67 H 0.01 0.21 0.23 -0.55 8.40 8.29 3iebA1 ASP 67 HA 0.02 0.05 0.42 -0.75 4.63 4.37 3iebA1 ASP 67 HB2 0.02 0.08 -0.18 -0.04 2.71 2.59 3iebA1 ASP 67 HB3 0.01 0.05 -0.03 -0.04 2.70 2.70 3iebA1 GLY 68 H 0.01 0.15 0.16 -0.55 8.43 8.21 3iebA1 GLY 68 HA2 0.01 0.03 0.35 -0.51 4.01 3.89 3iebA1 GLY 68 HA3 0.01 0.16 0.42 -0.51 4.01 4.09 3iebA1 GLY 69 H 0.02 0.03 -0.10 -0.55 8.43 7.82 3iebA1 GLY 69 HA2 -0.00 0.14 0.16 -0.51 4.01 3.80 3iebA1 GLY 69 HA3 0.02 0.14 0.17 -0.51 4.01 3.82 3iebA1 ALA 70 H 0.02 0.03 -0.10 -0.55 8.40 7.81 3iebA1 ALA 70 HA 0.04 0.19 0.26 -0.75 4.34 4.07 3iebA1 ALA 70 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 3iebA1 ILE 71 H 0.01 -0.02 -0.32 -0.55 8.25 7.37 3iebA1 ILE 71 HA 0.02 0.10 0.35 -0.75 4.18 3.89 3iebA1 ILE 71 HB 0.01 0.01 0.10 -0.04 1.89 1.96 3iebA1 ILE 71 HG12 0.01 0.07 -0.01 -0.04 1.49 1.51 3iebA1 ILE 71 HG13 0.01 -0.12 -0.03 -0.04 1.21 1.03 3iebA1 ILE 71 HG23 0.00 0.02 -0.10 -0.04 0.93 0.81 3iebA1 ILE 71 HD13 0.01 -0.01 0.00 -0.04 0.88 0.84 3iebA1 LEU 72 H -0.00 0.44 0.04 -0.55 8.37 8.30 3iebA1 LEU 72 HA -0.04 0.06 0.40 -0.75 4.35 4.02 3iebA1 LEU 72 HB2 -0.03 -0.04 0.07 -0.04 1.64 1.59 3iebA1 LEU 72 HB3 -0.07 0.01 -0.02 -0.04 1.64 1.52 3iebA1 LEU 72 HG -0.01 0.02 0.12 -0.04 1.64 1.73 3iebA1 LEU 72 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.88 3iebA1 LEU 72 HD23 -0.04 -0.00 -0.00 -0.04 0.89 0.81 3iebA1 SER 73 H -0.01 0.48 -0.15 -0.55 8.46 8.24 3iebA1 SER 73 HA -0.17 -0.00 0.38 -0.75 4.49 3.94 3iebA1 SER 73 HB2 0.09 0.09 0.10 -0.04 3.95 4.19 3iebA1 SER 73 HB3 0.24 -0.00 -0.05 -0.04 3.93 4.08 3iebA1 ARG 74 H 0.06 0.32 -0.31 -0.55 8.46 7.98 3iebA1 ARG 74 HA 0.19 0.04 0.22 -0.75 4.34 4.03 3iebA1 ARG 74 HB2 0.07 0.03 0.11 -0.04 1.90 2.07 3iebA1 ARG 74 HB3 0.04 0.08 0.16 -0.04 1.80 2.04 3iebA1 ARG 74 HG2 0.05 -0.02 0.09 -0.04 1.67 1.74 3iebA1 ARG 74 HG3 0.07 0.01 0.06 -0.04 1.67 1.77 3iebA1 ARG 74 HD2 0.03 -0.04 0.02 -0.04 3.22 3.19 3iebA1 ARG 74 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 3iebA1 ALA 76 HA -0.10 -0.15 0.30 -0.75 4.34 3.63 3iebA1 ALA 76 HB3 -0.28 -0.02 0.05 -0.04 1.41 1.12 3iebA1 PHE 77 H -0.10 0.70 -0.47 -0.55 8.34 7.92 3iebA1 PHE 77 HA 0.01 0.17 0.44 -0.75 4.62 4.48 3iebA1 PHE 77 HB2 0.01 0.00 0.06 -0.04 3.15 3.18 3iebA1 PHE 77 HB3 0.01 0.06 -0.03 -0.04 3.06 3.06 3iebA1 PHE 77 HD2 0.02 0.18 -0.24 -0.04 7.28 7.20 3iebA1 PHE 77 HE2 0.06 0.02 -0.27 -0.04 7.38 7.14 3iebA1 PHE 77 HZ 0.04 -0.02 -0.22 -0.04 7.32 7.08 3iebA1 GLU 78 H 0.12 0.68 0.26 -0.55 8.60 9.11 3iebA1 GLU 78 HA 0.06 0.05 0.36 -0.75 4.29 4.02 3iebA1 GLU 78 HB2 0.06 0.11 0.17 -0.04 2.09 2.39 3iebA1 GLU 78 HB3 0.03 -0.06 0.01 -0.04 1.99 1.93 3iebA1 GLU 78 HG2 0.02 -0.03 -0.13 -0.04 2.34 2.15 3iebA1 GLU 78 HG3 0.03 0.00 0.06 -0.04 2.34 2.39 3iebA1 ALA 79 H 0.02 0.13 -0.37 -0.55 8.40 7.63 3iebA1 ALA 79 HA 0.00 0.03 0.43 -0.75 4.34 4.05 3iebA1 ALA 79 HB3 -0.02 -0.03 0.00 -0.04 1.41 1.32 3iebA1 GLY 80 H 0.05 0.43 -0.54 -0.55 8.43 7.82 3iebA1 GLY 80 HA2 0.04 0.07 0.20 -0.51 4.01 3.81 3iebA1 GLY 80 HA3 0.02 0.08 0.81 -0.51 4.01 4.41 3iebA1 ALA 81 H 0.01 0.35 0.04 -0.55 8.40 8.26 3iebA1 ALA 81 HA -0.01 -0.05 0.29 -0.75 4.34 3.81 3iebA1 ALA 81 HB3 -0.10 -0.03 -0.18 -0.04 1.41 1.06 3iebA1 ASP 82 H -0.04 0.46 0.41 -0.55 8.40 8.68 3iebA1 ASP 82 HA 0.18 0.28 0.94 -0.75 4.63 5.27 3iebA1 ASP 82 HB2 -0.43 -0.10 0.23 -0.04 2.71 2.37 3iebA1 ASP 82 HB3 -0.10 0.00 0.12 -0.04 2.70 2.68 3iebA1 TRP 83 H 0.11 0.43 0.36 -0.55 7.97 8.32 3iebA1 TRP 83 HA 0.13 0.31 0.97 -0.75 4.62 5.28 3iebA1 TRP 83 HB2 -0.01 -0.13 -0.08 -0.04 3.23 2.97 3iebA1 TRP 83 HB3 -0.00 -0.00 -0.15 -0.04 3.23 3.04 3iebA1 TRP 83 HD1 0.06 0.29 -0.47 -0.04 7.22 7.06 3iebA1 TRP 83 HE1 0.00 0.08 -0.13 -0.04 10.20 10.11 3iebA1 TRP 83 HE3 -0.03 -0.10 -0.24 -0.04 7.59 7.17 3iebA1 TRP 83 HZ2 -0.02 0.06 -0.10 -0.04 7.44 7.34 3iebA1 TRP 83 HZ3 -0.05 -0.05 -0.22 -0.04 7.13 6.76 3iebA1 TRP 83 HH2 -0.05 0.09 -0.15 -0.04 7.19 7.04 3iebA1 ILE 84 H 0.14 0.58 0.31 -0.55 8.25 8.74 3iebA1 ILE 84 HA -0.04 0.18 0.91 -0.75 4.18 4.48 3iebA1 ILE 84 HB -0.18 0.03 0.13 -0.04 1.89 1.83 3iebA1 ILE 84 HG12 -0.09 0.11 -0.02 -0.04 1.49 1.46 3iebA1 ILE 84 HG13 -0.06 -0.12 -0.17 -0.04 1.21 0.82 3iebA1 ILE 84 HG23 -0.59 0.01 -0.21 -0.04 0.93 0.10 3iebA1 ILE 84 HD13 -0.24 0.01 -0.08 -0.04 0.88 0.53 3iebA1 THR 85 H -0.06 0.41 0.30 -0.55 8.28 8.38 3iebA1 THR 85 HA -0.07 0.34 1.04 -0.75 4.39 4.95 3iebA1 THR 85 HB -0.04 -0.03 -0.05 -0.04 4.32 4.16 3iebA1 THR 85 HG23 0.01 0.01 -0.24 -0.04 1.22 0.96 3iebA1 VAL 86 H -0.13 0.73 0.41 -0.55 8.24 8.71 3iebA1 VAL 86 HA -0.08 0.04 0.91 -0.75 4.13 4.25 3iebA1 VAL 86 HB -0.16 0.01 0.01 -0.04 2.12 1.93 3iebA1 VAL 86 HG13 -0.08 0.03 -0.14 -0.04 0.97 0.74 3iebA1 VAL 86 HG23 -0.06 -0.00 -0.24 -0.04 0.95 0.61 3iebA1 SER 87 H -0.07 0.55 -0.18 -0.55 8.46 8.22 3iebA1 SER 87 HA -0.06 0.07 0.62 -0.75 4.49 4.37 3iebA1 SER 87 HB2 -0.06 0.17 -0.04 -0.04 3.95 3.98 3iebA1 SER 87 HB3 -0.03 0.06 0.02 -0.04 3.93 3.94 3iebA1 ALA 88 H -0.07 0.60 0.36 -0.55 8.40 8.74 3iebA1 ALA 88 HA -0.14 0.09 0.45 -0.75 4.34 3.98 3iebA1 ALA 88 HB3 0.16 0.01 0.14 -0.04 1.41 1.68 3iebA1 ALA 89 H 0.06 -0.04 -0.39 -0.55 8.40 7.49 3iebA1 ALA 89 HA 0.14 0.15 0.60 -0.75 4.34 4.48 3iebA1 ALA 89 HB3 0.08 -0.02 0.01 -0.04 1.41 1.44 3iebA1 ALA 90 H 0.03 0.45 -0.25 -0.55 8.40 8.09 3iebA1 ALA 90 HA 0.07 0.12 0.65 -0.75 4.34 4.43 3iebA1 ALA 90 HB3 0.02 0.00 0.01 -0.04 1.41 1.41 3iebA1 HIS 91 H 0.17 0.11 0.23 -0.55 8.41 8.38 3iebA1 HIS 91 HA 0.07 0.14 0.55 -0.75 4.63 4.64 3iebA1 HIS 91 HB2 0.04 0.13 0.21 -0.04 3.26 3.60 3iebA1 HIS 91 HB3 0.04 -0.16 0.16 -0.04 3.20 3.19 3iebA1 HIS 91 HD2 0.04 0.08 0.09 -0.04 6.97 7.13 3iebA1 HIS 91 HE1 0.03 0.08 0.03 -0.04 7.75 7.85 3iebA1 ILE 92 H -0.41 0.20 0.17 -0.55 8.25 7.65 3iebA1 ILE 92 HA 0.09 0.14 0.41 -0.75 4.18 4.07 3iebA1 ILE 92 HB -0.04 0.06 0.14 -0.04 1.89 2.01 3iebA1 ILE 92 HG12 0.04 0.05 -0.01 -0.04 1.49 1.53 3iebA1 ILE 92 HG13 0.08 -0.03 -0.02 -0.04 1.21 1.20 3iebA1 ILE 92 HG23 -0.12 0.00 0.00 -0.04 0.93 0.77 3iebA1 ILE 92 HD13 0.21 0.03 -0.07 -0.04 0.88 1.01 3iebA1 ALA 93 H 0.57 0.07 -0.25 -0.55 8.40 8.24 3iebA1 ALA 93 HA 0.12 0.17 0.49 -0.75 4.34 4.36 3iebA1 ALA 93 HB3 0.15 0.02 0.04 -0.04 1.41 1.58 3iebA1 THR 94 H 0.18 0.19 -0.23 -0.55 8.28 7.87 3iebA1 THR 94 HA 0.05 -0.04 0.54 -0.75 4.39 4.20 3iebA1 THR 94 HB 0.09 0.25 0.04 -0.04 4.32 4.65 3iebA1 THR 94 HG23 0.03 -0.04 -0.29 -0.04 1.22 0.87 3iebA1 ILE 95 H 0.08 0.45 -0.23 -0.55 8.25 8.01 3iebA1 ILE 95 HA 0.01 0.02 0.24 -0.75 4.18 3.70 3iebA1 ILE 95 HB 0.09 0.08 0.04 -0.04 1.89 2.06 3iebA1 ILE 95 HG12 -0.06 -0.02 -0.13 -0.04 1.49 1.24 3iebA1 ILE 95 HG13 0.05 0.02 -0.20 -0.04 1.21 1.04 3iebA1 ILE 95 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 3iebA1 ILE 95 HD13 0.06 0.01 -0.13 -0.04 0.88 0.78 3iebA1 ALA 96 H 0.07 0.45 -0.27 -0.55 8.40 8.11 3iebA1 ALA 96 HA 0.05 0.11 0.42 -0.75 4.34 4.17 3iebA1 ALA 96 HB3 0.06 0.03 0.08 -0.04 1.41 1.53 3iebA1 ALA 97 H 0.05 0.43 -0.23 -0.55 8.40 8.10 3iebA1 ALA 97 HA 0.04 0.06 0.46 -0.75 4.34 4.15 3iebA1 ALA 97 HB3 0.04 -0.01 0.09 -0.04 1.41 1.48 3iebA1 CYS 98 H 0.04 0.48 -0.29 -0.55 8.50 8.18 3iebA1 CYS 98 HA 0.07 0.05 0.29 -0.75 4.58 4.24 3iebA1 CYS 98 HB2 0.02 0.15 0.05 -0.04 2.97 3.15 3iebA1 CYS 98 HB3 0.05 0.01 -0.08 -0.04 2.97 2.91 3iebA1 LYS 99 H 0.04 0.50 -0.18 -0.55 8.42 8.23 3iebA1 LYS 99 HA 0.04 -0.00 0.33 -0.75 4.32 3.94 3iebA1 LYS 99 HB2 0.02 -0.03 0.06 -0.04 1.87 1.88 3iebA1 LYS 99 HB3 0.03 0.06 0.16 -0.04 1.79 2.00 3iebA1 LYS 99 HG2 0.02 0.18 -0.01 -0.04 1.46 1.61 3iebA1 LYS 99 HG3 0.02 -0.02 -0.14 -0.04 1.46 1.28 3iebA1 LYS 99 HD2 0.00 -0.10 0.06 -0.04 1.69 1.61 3iebA1 LYS 99 HD3 0.00 -0.12 -0.03 -0.04 1.68 1.50 3iebA1 LYS 99 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 3iebA1 LYS 99 HE3 0.00 -0.02 -0.43 -0.04 2.99 2.50 3iebA1 LYS 100 H 0.03 0.50 -0.24 -0.55 8.42 8.16 3iebA1 LYS 100 HA 0.01 0.06 0.46 -0.75 4.32 4.09 3iebA1 LYS 100 HB2 0.02 0.03 0.10 -0.04 1.87 1.97 3iebA1 LYS 100 HB3 0.03 0.05 0.14 -0.04 1.79 1.96 3iebA1 LYS 100 HG2 0.01 0.00 -0.21 -0.04 1.46 1.22 3iebA1 LYS 100 HG3 0.01 0.00 0.01 -0.04 1.46 1.45 3iebA1 LYS 100 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 3iebA1 LYS 100 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 3iebA1 LYS 100 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 3iebA1 LYS 100 HE3 0.01 0.02 -0.03 -0.04 2.99 2.96 3iebA1 VAL 101 H 0.05 0.44 -0.16 -0.55 8.24 8.01 3iebA1 VAL 101 HA 0.01 0.01 0.48 -0.75 4.13 3.88 3iebA1 VAL 101 HB 0.16 0.09 0.09 -0.04 2.12 2.42 3iebA1 VAL 101 HG13 0.17 -0.01 -0.21 -0.04 0.97 0.88 3iebA1 VAL 101 HG23 0.06 0.05 0.08 -0.04 0.95 1.10 3iebA1 ALA 102 H 0.07 0.56 -0.17 -0.55 8.40 8.31 3iebA1 ALA 102 HA -0.70 0.01 0.21 -0.75 4.34 3.11 3iebA1 ALA 102 HB3 0.05 0.05 -0.24 -0.04 1.41 1.23 3iebA1 ASP 103 H -0.05 0.58 -0.15 -0.55 8.40 8.24 3iebA1 ASP 103 HA -0.06 0.08 0.53 -0.75 4.63 4.42 3iebA1 ASP 103 HB2 -0.02 0.07 0.13 -0.04 2.71 2.84 3iebA1 ASP 103 HB3 -0.02 -0.07 0.05 -0.04 2.70 2.61 3iebA1 GLU 104 H -0.07 0.39 -0.29 -0.55 8.60 8.09 3iebA1 GLU 104 HA -0.04 0.02 0.61 -0.75 4.29 4.12 3iebA1 GLU 104 HB2 -0.04 0.12 0.19 -0.04 2.09 2.32 3iebA1 GLU 104 HB3 -0.03 -0.08 0.04 -0.04 1.99 1.88 3iebA1 GLU 104 HG2 -0.02 -0.07 0.04 -0.04 2.34 2.26 3iebA1 GLU 104 HG3 -0.02 0.12 0.05 -0.04 2.34 2.45 3iebA1 LEU 105 H -0.21 0.40 -0.20 -0.55 8.37 7.81 3iebA1 LEU 105 HA -0.10 0.15 0.71 -0.75 4.35 4.36 3iebA1 LEU 105 HB2 -0.49 0.01 -0.03 -0.04 1.64 1.09 3iebA1 LEU 105 HB3 -0.15 0.02 0.08 -0.04 1.64 1.55 3iebA1 LEU 105 HG -0.08 0.04 -0.10 -0.04 1.64 1.46 3iebA1 LEU 105 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.85 3iebA1 LEU 105 HD23 -0.03 0.03 -0.18 -0.04 0.89 0.67 3iebA1 ASN 106 H -0.13 0.21 -0.34 -0.55 8.53 7.72 3iebA1 ASN 106 HA -0.06 -0.00 0.32 -0.75 4.76 4.26 3iebA1 ASN 106 HB2 -0.04 -0.06 -0.10 -0.04 2.88 2.64 3iebA1 ASN 106 HB3 -0.05 0.15 -0.00 -0.04 2.79 2.85 3iebA1 ASN 106 HD21 0.00 -0.05 0.05 -0.04 7.03 6.99 3iebA1 ASN 106 HD22 -0.01 0.01 0.05 -0.04 7.74 7.75 3iebA1 GLY 107 H -0.31 0.51 -0.04 -0.55 8.43 8.05 3iebA1 GLY 107 HA2 0.08 0.28 0.94 -0.51 4.01 4.80 3iebA1 GLY 107 HA3 -0.40 -0.06 0.31 -0.51 4.01 3.35 3iebA1 GLU 108 H 0.41 0.52 0.37 -0.55 8.60 9.36 3iebA1 GLU 108 HA 0.02 0.15 0.77 -0.75 4.29 4.48 3iebA1 GLU 108 HB2 -0.27 -0.04 -0.03 -0.04 2.09 1.71 3iebA1 GLU 108 HB3 -0.27 0.00 0.01 -0.04 1.99 1.68 3iebA1 GLU 108 HG2 -0.02 0.12 -0.07 -0.04 2.34 2.33 3iebA1 GLU 108 HG3 0.12 0.04 -0.32 -0.04 2.34 2.14 3iebA1 ILE 109 H -0.04 0.21 0.16 -0.55 8.25 8.03 3iebA1 ILE 109 HA 0.02 0.20 0.85 -0.75 4.18 4.49 3iebA1 ILE 109 HB -0.04 -0.00 0.05 -0.04 1.89 1.85 3iebA1 ILE 109 HG12 0.06 0.03 -0.20 -0.04 1.49 1.34 3iebA1 ILE 109 HG13 0.03 -0.04 -0.25 -0.04 1.21 0.91 3iebA1 ILE 109 HG23 -0.09 -0.02 -0.20 -0.04 0.93 0.58 3iebA1 ILE 109 HD13 0.14 0.05 -0.28 -0.04 0.88 0.75 3iebA1 GLN 110 H -0.09 0.67 0.34 -0.55 8.47 8.84 3iebA1 GLN 110 HA -0.21 0.30 0.67 -0.75 4.36 4.37 3iebA1 GLN 110 HB2 -0.08 -0.09 -0.12 -0.04 2.15 1.82 3iebA1 GLN 110 HB3 -0.15 -0.05 -0.28 -0.04 2.02 1.50 3iebA1 GLN 110 HG2 -0.38 0.08 -0.25 -0.04 2.40 1.81 3iebA1 GLN 110 HG3 -0.18 0.01 -0.46 -0.04 2.39 1.72 3iebA1 GLN 110 HE21 0.17 -0.02 -0.24 -0.04 6.97 6.84 3iebA1 GLN 110 HE22 -0.52 0.08 -0.22 -0.04 7.69 6.99 3iebA1 ILE 111 H -0.29 0.61 0.22 -0.55 8.25 8.24 3iebA1 ILE 111 HA -0.38 0.27 0.82 -0.75 4.18 4.14 3iebA1 ILE 111 HB -0.83 -0.03 0.12 -0.04 1.89 1.11 3iebA1 ILE 111 HG12 -0.48 0.12 -0.01 -0.04 1.49 1.08 3iebA1 ILE 111 HG13 -1.56 -0.01 -0.05 -0.04 1.21 -0.45 3iebA1 ILE 111 HG23 -1.39 -0.01 -0.27 -0.04 0.93 -0.78 3iebA1 ILE 111 HD13 -0.53 0.00 -0.18 -0.04 0.88 0.13 3iebA1 GLU 112 H -0.18 0.69 0.26 -0.55 8.60 8.83 3iebA1 GLU 112 HA -0.03 0.10 0.74 -0.75 4.29 4.35 3iebA1 GLU 112 HB2 0.01 -0.02 -0.02 -0.04 2.09 2.02 3iebA1 GLU 112 HB3 0.30 -0.01 -0.07 -0.04 1.99 2.17 3iebA1 GLU 112 HG2 -0.00 0.02 -0.19 -0.04 2.34 2.13 3iebA1 GLU 112 HG3 0.03 0.01 -0.16 -0.04 2.34 2.18 3iebA1 ILE 113 H -0.18 0.56 0.25 -0.55 8.25 8.33 3iebA1 ILE 113 HA -0.29 0.02 0.60 -0.75 4.18 3.76 3iebA1 ILE 113 HB -0.53 0.04 0.30 -0.04 1.89 1.65 3iebA1 ILE 113 HG12 -0.35 -0.02 -0.08 -0.04 1.49 0.99 3iebA1 ILE 113 HG13 -0.32 0.06 -0.06 -0.04 1.21 0.84 3iebA1 ILE 113 HG23 -1.51 -0.01 -0.09 -0.04 0.93 -0.73 3iebA1 ILE 113 HD13 -0.23 0.00 -0.14 -0.04 0.88 0.48 3iebA1 TYR 114 H 0.06 0.27 0.36 -0.55 8.29 8.43 3iebA1 TYR 114 HA -0.01 0.13 0.75 -0.75 4.56 4.68 3iebA1 TYR 114 HB2 -0.04 -0.04 0.00 -0.04 3.06 2.95 3iebA1 TYR 114 HB3 -0.01 -0.03 0.04 -0.04 2.98 2.94 3iebA1 TYR 114 HD2 -0.10 -0.02 -0.24 -0.04 7.15 6.75 3iebA1 TYR 114 HE2 -0.19 -0.02 -0.09 -0.04 6.85 6.50 3iebA1 GLY 115 H 0.22 0.10 0.15 -0.55 8.43 8.36 3iebA1 GLY 115 HA2 0.15 0.03 0.31 -0.51 4.01 4.00 3iebA1 GLY 115 HA3 0.20 0.12 0.40 -0.51 4.01 4.21 3iebA1 ASN 116 H 0.13 0.15 0.08 -0.55 8.53 8.33 3iebA1 ASN 116 HA 0.02 0.14 0.67 -0.75 4.76 4.84 3iebA1 ASN 116 HB2 0.05 -0.00 0.21 -0.04 2.88 3.10 3iebA1 ASN 116 HB3 -0.00 0.05 0.16 -0.04 2.79 2.95 3iebA1 ASN 116 HD21 0.03 -0.00 -0.04 -0.04 7.03 6.98 3iebA1 ASN 116 HD22 0.03 0.08 -0.11 -0.04 7.74 7.70 3iebA1 TRP 117 H 0.32 0.34 -0.31 -0.55 7.97 7.77 3iebA1 TRP 117 HA 0.09 0.07 0.34 -0.75 4.62 4.37 3iebA1 TRP 117 HB2 0.23 0.00 0.02 -0.04 3.23 3.45 3iebA1 TRP 117 HB3 0.20 0.08 -0.05 -0.04 3.23 3.42 3iebA1 TRP 117 HD1 0.06 0.18 -0.22 -0.04 7.22 7.20 3iebA1 TRP 117 HE1 0.00 -0.03 -0.05 -0.04 10.20 10.08 3iebA1 TRP 117 HE3 0.02 0.10 -0.14 -0.04 7.59 7.53 3iebA1 TRP 117 HZ2 0.23 -0.01 -0.02 -0.04 7.44 7.60 3iebA1 TRP 117 HZ3 0.04 0.02 -0.06 -0.04 7.13 7.09 3iebA1 TRP 117 HH2 0.20 0.05 -0.01 -0.04 7.19 7.39 3iebA1 THR 118 H 0.17 0.13 0.12 -0.55 8.28 8.15 3iebA1 THR 118 HA -0.40 0.30 0.84 -0.75 4.39 4.38 3iebA1 THR 118 HB -0.12 0.10 0.14 -0.04 4.32 4.39 3iebA1 THR 118 HG23 -0.09 0.04 -0.15 -0.04 1.22 0.98 3iebA1 GLN 120 HA -0.10 0.04 0.33 -0.75 4.36 3.87 3iebA1 GLN 120 HB2 -0.07 0.05 0.10 -0.04 2.15 2.19 3iebA1 GLN 120 HB3 -0.08 -0.07 -0.00 -0.04 2.02 1.83 3iebA1 GLN 120 HG2 -0.07 -0.01 -0.21 -0.04 2.40 2.07 3iebA1 GLN 120 HG3 -0.07 0.01 -0.01 -0.04 2.39 2.28 3iebA1 GLN 120 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.91 3iebA1 GLN 120 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.57 3iebA1 ASP 121 H -0.15 0.15 -0.97 -0.55 8.40 6.88 3iebA1 ASP 121 HA -0.27 0.03 0.47 -0.75 4.63 4.11 3iebA1 ASP 121 HB2 -0.17 0.15 0.22 -0.04 2.71 2.87 3iebA1 ASP 121 HB3 -0.14 0.05 0.07 -0.04 2.70 2.64 3iebA1 ALA 122 H -0.53 0.45 0.19 -0.55 8.40 7.96 3iebA1 ALA 122 HA -2.00 0.04 0.36 -0.75 4.34 1.99 3iebA1 ALA 122 HB3 -0.22 0.03 0.00 -0.04 1.41 1.18 3iebA1 LYS 123 H -0.26 0.11 -0.34 -0.55 8.42 7.37 3iebA1 LYS 123 HA -0.08 0.13 0.39 -0.75 4.32 4.02 3iebA1 LYS 123 HB2 -0.10 0.09 0.09 -0.04 1.87 1.90 3iebA1 LYS 123 HB3 -0.06 0.01 0.03 -0.04 1.79 1.73 3iebA1 LYS 123 HG2 -0.04 0.08 0.01 -0.04 1.46 1.46 3iebA1 LYS 123 HG3 -0.08 -0.08 -0.01 -0.04 1.46 1.24 3iebA1 LYS 123 HD2 -0.06 -0.02 0.05 -0.04 1.69 1.62 3iebA1 LYS 123 HD3 -0.04 0.02 0.01 -0.04 1.68 1.63 3iebA1 LYS 123 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.94 3iebA1 LYS 123 HE3 -0.05 0.00 -0.00 -0.04 2.99 2.89 3iebA1 ALA 124 H -0.27 0.44 -0.18 -0.55 8.40 7.85 3iebA1 ALA 124 HA -0.03 0.02 0.52 -0.75 4.34 4.10 3iebA1 ALA 124 HB3 -0.09 0.03 0.14 -0.04 1.41 1.44 3iebA1 TRP 125 H -0.37 0.44 -0.13 -0.55 7.97 7.36 3iebA1 TRP 125 HA -0.00 -0.02 0.41 -0.75 4.62 4.26 3iebA1 TRP 125 HB2 -0.01 0.19 0.08 -0.04 3.23 3.45 3iebA1 TRP 125 HB3 -0.02 -0.05 -0.01 -0.04 3.23 3.11 3iebA1 TRP 125 HD1 0.01 -0.08 -0.09 -0.04 7.22 7.02 3iebA1 TRP 125 HE1 0.03 0.01 -0.02 -0.04 10.20 10.17 3iebA1 TRP 125 HE3 -0.03 0.11 -0.05 -0.04 7.59 7.58 3iebA1 TRP 125 HZ2 0.07 0.01 -0.00 -0.04 7.44 7.48 3iebA1 TRP 125 HZ3 -0.18 0.01 -0.08 -0.04 7.13 6.84 3iebA1 TRP 125 HH2 -0.21 -0.06 -0.06 -0.04 7.19 6.83 3iebA1 VAL 126 H 0.09 0.41 -0.13 -0.55 8.24 8.06 3iebA1 VAL 126 HA 0.09 0.32 0.34 -0.75 4.13 4.12 3iebA1 VAL 126 HB 0.02 -0.02 0.13 -0.04 2.12 2.21 3iebA1 VAL 126 HG13 0.02 0.04 -0.07 -0.04 0.97 0.92 3iebA1 VAL 126 HG23 0.07 0.06 -0.11 -0.04 0.95 0.93 3iebA1 ASP 127 H 0.03 0.47 -0.23 -0.55 8.40 8.13 3iebA1 ASP 127 HA 0.02 0.03 0.45 -0.75 4.63 4.38 3iebA1 ASP 127 HB2 0.02 0.09 0.18 -0.04 2.71 2.96 3iebA1 ASP 127 HB3 0.02 -0.09 0.01 -0.04 2.70 2.60 3iebA1 LEU 128 H 0.08 0.39 -0.38 -0.55 8.37 7.92 3iebA1 LEU 128 HA 0.04 0.02 0.59 -0.75 4.35 4.25 3iebA1 LEU 128 HB2 0.10 0.21 0.12 -0.04 1.64 2.03 3iebA1 LEU 128 HB3 0.06 -0.08 0.08 -0.04 1.64 1.66 3iebA1 LEU 128 HG 0.09 0.18 0.03 -0.04 1.64 1.90 3iebA1 LEU 128 HD13 0.12 -0.04 -0.11 -0.04 0.93 0.86 3iebA1 LEU 128 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89 3iebA1 GLY 129 H 0.04 0.49 -0.58 -0.55 8.43 7.84 3iebA1 GLY 129 HA2 0.02 0.07 0.26 -0.51 4.01 3.84 3iebA1 GLY 129 HA3 0.01 0.04 0.59 -0.51 4.01 4.15 3iebA1 ILE 130 H 0.06 0.32 -0.15 -0.55 8.25 7.93 3iebA1 ILE 130 HA -0.02 0.04 0.59 -0.75 4.18 4.04 3iebA1 ILE 130 HB 0.10 0.05 -0.02 -0.04 1.89 1.99 3iebA1 ILE 130 HG12 -0.03 -0.05 -0.03 -0.04 1.49 1.34 3iebA1 ILE 130 HG13 0.02 0.07 -0.16 -0.04 1.21 1.09 3iebA1 ILE 130 HG23 -0.08 -0.01 -0.12 -0.04 0.93 0.69 3iebA1 ILE 130 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.76 3iebA1 THR 131 H -0.08 0.14 0.20 -0.55 8.28 8.00 3iebA1 THR 131 HA -0.01 0.30 1.01 -0.75 4.39 4.94 3iebA1 THR 131 HB -0.05 0.03 0.26 -0.04 4.32 4.51 3iebA1 THR 131 HG23 -0.02 0.04 -0.12 -0.04 1.22 1.08 3iebA1 GLN 132 H -0.12 0.17 0.04 -0.55 8.47 8.02 3iebA1 GLN 132 HA -0.16 0.41 1.09 -0.75 4.36 4.95 3iebA1 GLN 132 HB2 -0.30 0.12 0.16 -0.04 2.15 2.08 3iebA1 GLN 132 HB3 -0.32 -0.06 -0.05 -0.04 2.02 1.54 3iebA1 GLN 132 HG2 -0.31 0.18 -0.15 -0.04 2.40 2.07 3iebA1 GLN 132 HG3 -0.37 -0.05 -0.17 -0.04 2.39 1.76 3iebA1 GLN 132 HE21 -2.60 -0.01 -0.16 -0.04 6.97 4.17 3iebA1 GLN 132 HE22 -0.84 0.01 -0.12 -0.04 7.69 6.70 3iebA1 ALA 133 H -0.13 0.49 0.14 -0.55 8.40 8.36 3iebA1 ALA 133 HA -0.20 0.05 0.65 -0.75 4.34 4.08 3iebA1 ALA 133 HB3 -0.07 0.01 -0.08 -0.04 1.41 1.23 3iebA1 ILE 134 H -0.15 0.73 0.26 -0.55 8.25 8.54 3iebA1 ILE 134 HA -0.12 0.20 0.83 -0.75 4.18 4.33 3iebA1 ILE 134 HB -0.03 -0.15 0.13 -0.04 1.89 1.80 3iebA1 ILE 134 HG12 -0.08 0.01 -0.33 -0.04 1.49 1.05 3iebA1 ILE 134 HG13 -0.02 -0.04 -0.20 -0.04 1.21 0.91 3iebA1 ILE 134 HG23 -0.25 -0.00 -0.21 -0.04 0.93 0.43 3iebA1 ILE 134 HD13 -0.08 0.01 -0.37 -0.04 0.88 0.40 3iebA1 TYR 135 H -0.03 0.61 0.25 -0.55 8.29 8.57 3iebA1 TYR 135 HA -0.10 0.08 0.88 -0.75 4.56 4.66 3iebA1 TYR 135 HB2 -0.08 0.03 -0.01 -0.04 3.06 2.96 3iebA1 TYR 135 HB3 -0.04 -0.01 0.11 -0.04 2.98 3.00 3iebA1 TYR 135 HD2 0.14 -0.04 -0.25 -0.04 7.15 6.95 3iebA1 TYR 135 HE2 0.34 -0.10 -0.04 -0.04 6.85 7.01 3iebA1 HIS 136 H -0.30 0.20 0.14 -0.55 8.41 7.91 3iebA1 HIS 136 HA 0.03 0.23 0.81 -0.75 4.63 4.95 3iebA1 HIS 136 HB2 -0.35 -0.02 0.08 -0.04 3.26 2.93 3iebA1 HIS 136 HB3 -0.14 0.03 -0.03 -0.04 3.20 3.01 3iebA1 HIS 136 HD2 -0.38 0.13 -0.07 -0.04 6.97 6.60 3iebA1 HIS 136 HE1 0.09 -0.05 -0.12 -0.04 7.75 7.62 3iebA1 ARG 137 H 0.02 0.47 0.34 -0.55 8.46 8.74 3iebA1 ARG 137 HA -0.53 -0.01 0.41 -0.75 4.34 3.46 3iebA1 ARG 137 HB2 -1.55 0.11 0.15 -0.04 1.90 0.57 3iebA1 ARG 137 HB3 -0.47 -0.09 0.12 -0.04 1.80 1.31 3iebA1 ARG 137 HG2 -0.53 0.00 -0.15 -0.04 1.67 0.95 3iebA1 ARG 137 HG3 -1.33 -0.06 0.02 -0.04 1.67 0.25 3iebA1 ARG 137 HD2 -0.63 -0.02 -0.27 -0.04 3.22 2.25 3iebA1 ARG 137 HD3 -1.80 0.04 -0.16 -0.04 3.22 1.27 3iebA1 SER 138 H -0.06 0.04 0.21 -0.55 8.46 8.10 3iebA1 SER 138 HA -0.05 0.18 0.28 -0.75 4.49 4.15 3iebA1 SER 138 HB2 0.05 0.03 0.16 -0.04 3.95 4.15 3iebA1 SER 138 HB3 0.11 0.08 0.20 -0.04 3.93 4.28 3iebA1 ARG 139 H -0.04 0.17 0.21 -0.55 8.46 8.25 3iebA1 ARG 139 HA -0.05 0.14 0.36 -0.75 4.34 4.04 3iebA1 ARG 139 HB2 -0.03 0.07 0.15 -0.04 1.90 2.06 3iebA1 ARG 139 HB3 -0.01 -0.03 0.15 -0.04 1.80 1.87 3iebA1 ARG 139 HG2 0.00 0.03 0.01 -0.04 1.67 1.67 3iebA1 ARG 139 HG3 -0.01 -0.01 -0.09 -0.04 1.67 1.52 3iebA1 ARG 139 HD2 -0.02 -0.02 0.07 -0.04 3.22 3.20 3iebA1 ARG 139 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 3iebA1 ASP 140 H -0.00 0.09 -0.04 -0.55 8.40 7.90 3iebA1 ASP 140 HA -0.00 0.10 0.44 -0.75 4.63 4.41 3iebA1 ASP 140 HB2 0.01 -0.06 0.06 -0.04 2.71 2.68 3iebA1 ASP 140 HB3 0.01 0.08 -0.03 -0.04 2.70 2.71 3iebA1 ALA 141 H -0.02 0.07 -0.33 -0.55 8.40 7.57 3iebA1 ALA 141 HA -0.02 0.05 0.35 -0.75 4.34 3.97 3iebA1 ALA 141 HB3 -0.05 0.07 0.02 -0.04 1.41 1.41 3iebA1 GLU 142 H -0.08 0.56 -0.14 -0.55 8.60 8.39 3iebA1 GLU 142 HA -0.09 -0.01 0.36 -0.75 4.29 3.80 3iebA1 GLU 142 HB2 -0.09 0.17 0.11 -0.04 2.09 2.24 3iebA1 GLU 142 HB3 -0.05 0.03 -0.00 -0.04 1.99 1.93 3iebA1 GLU 142 HG2 -0.06 -0.01 -0.02 -0.04 2.34 2.21 3iebA1 GLU 142 HG3 -0.13 -0.02 -0.03 -0.04 2.34 2.12 3iebA1 LEU 143 H -0.03 0.55 -0.14 -0.55 8.37 8.20 3iebA1 LEU 143 HA -0.01 0.03 0.42 -0.75 4.35 4.04 3iebA1 LEU 143 HB2 -0.01 0.08 0.13 -0.04 1.64 1.80 3iebA1 LEU 143 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.57 3iebA1 LEU 143 HG -0.01 0.12 0.06 -0.04 1.64 1.76 3iebA1 LEU 143 HD13 -0.00 -0.04 -0.08 -0.04 0.93 0.77 3iebA1 LEU 143 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.84 3iebA1 ALA 144 H -0.02 0.39 -0.19 -0.55 8.40 8.04 3iebA1 ALA 144 HA -0.00 0.08 0.58 -0.75 4.34 4.24 3iebA1 ALA 144 HB3 -0.00 -0.03 0.08 -0.04 1.41 1.42 3iebA1 GLY 145 H -0.02 0.26 -0.52 -0.55 8.43 7.60 3iebA1 GLY 145 HA2 -0.02 0.04 0.33 -0.51 4.01 3.85 3iebA1 GLY 145 HA3 -0.00 0.04 0.47 -0.51 4.01 4.00 3iebA1 ILE 146 H -0.02 0.45 -0.05 -0.55 8.25 8.08 3iebA1 ILE 146 HA 0.01 0.24 0.69 -0.75 4.18 4.37 3iebA1 ILE 146 HB 0.02 -0.03 0.09 -0.04 1.89 1.93 3iebA1 ILE 146 HG12 -0.00 0.01 0.03 -0.04 1.49 1.48 3iebA1 ILE 146 HG13 0.00 0.04 -0.28 -0.04 1.21 0.94 3iebA1 ILE 146 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 3iebA1 ILE 146 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.78 3iebA1 GLY 147 H -0.05 0.08 -0.28 -0.55 8.43 7.64 3iebA1 GLY 147 HA2 -0.07 0.03 0.17 -0.51 4.01 3.63 3iebA1 GLY 147 HA3 0.04 0.11 0.18 -0.51 4.01 3.82 3iebA1 TRP 148 H 0.26 0.19 0.12 -0.55 7.97 7.99 3iebA1 TRP 148 HA 0.09 0.01 0.78 -0.75 4.62 4.75 3iebA1 TRP 148 HB2 -0.01 0.02 0.17 -0.04 3.23 3.36 3iebA1 TRP 148 HB3 0.05 0.07 -0.03 -0.04 3.23 3.27 3iebA1 TRP 148 HD1 0.08 -0.01 -0.02 -0.04 7.22 7.22 3iebA1 TRP 148 HE1 0.24 0.02 -0.11 -0.04 10.20 10.31 3iebA1 TRP 148 HE3 0.21 -0.05 -0.02 -0.04 7.59 7.70 3iebA1 TRP 148 HZ2 0.12 -0.03 -0.20 -0.04 7.44 7.28 3iebA1 TRP 148 HZ3 0.36 0.02 -0.15 -0.04 7.13 7.32 3iebA1 TRP 148 HH2 0.14 0.09 -0.06 -0.04 7.19 7.32 3iebA1 THR 149 H 0.25 0.04 0.16 -0.55 8.28 8.17 3iebA1 THR 149 HA 0.12 0.27 0.53 -0.75 4.39 4.56 3iebA1 THR 149 HB 0.08 -0.01 0.12 -0.04 4.32 4.47 3iebA1 THR 149 HG23 0.06 0.07 -0.09 -0.04 1.22 1.23 3iebA1 THR 150 H 0.07 0.22 0.18 -0.55 8.28 8.20 3iebA1 THR 150 HA 0.05 0.16 0.46 -0.75 4.39 4.30 3iebA1 THR 150 HB 0.04 -0.06 0.15 -0.04 4.32 4.40 3iebA1 THR 150 HG23 0.02 0.03 -0.09 -0.04 1.22 1.14 3iebA1 ASP 151 H 0.08 0.04 -0.22 -0.55 8.40 7.75 3iebA1 ASP 151 HA 0.07 0.11 0.34 -0.75 4.63 4.40 3iebA1 ASP 151 HB2 0.07 -0.00 0.09 -0.04 2.71 2.83 3iebA1 ASP 151 HB3 0.12 -0.06 0.04 -0.04 2.70 2.76 3iebA1 ASP 152 H 0.20 0.03 -0.19 -0.55 8.40 7.88 3iebA1 ASP 152 HA 0.33 0.02 0.37 -0.75 4.63 4.59 3iebA1 ASP 152 HB2 0.42 0.01 0.18 -0.04 2.71 3.28 3iebA1 ASP 152 HB3 0.60 0.11 -0.07 -0.04 2.70 3.30 3iebA1 LEU 153 H 0.12 0.36 -0.17 -0.55 8.37 8.14 3iebA1 LEU 153 HA -0.02 0.08 0.31 -0.75 4.35 3.96 3iebA1 LEU 153 HB2 0.00 -0.05 0.11 -0.04 1.64 1.66 3iebA1 LEU 153 HB3 -0.05 0.11 0.06 -0.04 1.64 1.71 3iebA1 LEU 153 HG 0.07 -0.10 -0.12 -0.04 1.64 1.45 3iebA1 LEU 153 HD13 -0.16 0.00 -0.05 -0.04 0.93 0.68 3iebA1 LEU 153 HD23 -0.25 0.04 -0.09 -0.04 0.89 0.54 3iebA1 ASP 154 H 0.04 0.53 -0.10 -0.55 8.40 8.33 3iebA1 ASP 154 HA 0.01 0.07 0.42 -0.75 4.63 4.38 3iebA1 ASP 154 HB2 0.04 0.01 0.11 -0.04 2.71 2.84 3iebA1 ASP 154 HB3 0.03 -0.07 -0.02 -0.04 2.70 2.60 3iebA1 LYS 155 H 0.08 0.53 -0.10 -0.55 8.42 8.38 3iebA1 LYS 155 HA 0.13 -0.03 0.41 -0.75 4.32 4.08 3iebA1 LYS 155 HB2 0.25 0.11 0.16 -0.04 1.87 2.36 3iebA1 LYS 155 HB3 0.46 -0.06 0.12 -0.04 1.79 2.27 3iebA1 LYS 155 HG2 0.24 -0.05 0.03 -0.04 1.46 1.64 3iebA1 LYS 155 HG3 0.11 -0.01 0.02 -0.04 1.46 1.54 3iebA1 LYS 155 HD2 0.16 0.02 -0.06 -0.04 1.69 1.77 3iebA1 LYS 155 HD3 0.39 -0.04 -0.02 -0.04 1.68 1.97 3iebA1 LYS 155 HE2 -0.06 0.00 -0.01 -0.04 2.99 2.88 3iebA1 LYS 155 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.85 3iebA1 ARG 157 HA 0.00 -0.06 0.39 -0.75 4.34 3.92 3iebA1 ARG 157 HB2 0.00 0.02 0.15 -0.04 1.90 2.03 3iebA1 ARG 157 HB3 0.00 -0.07 0.01 -0.04 1.80 1.70 3iebA1 ARG 157 HG2 -0.00 0.01 0.06 -0.04 1.67 1.69 3iebA1 ARG 157 HG3 -0.02 0.18 0.12 -0.04 1.67 1.92 3iebA1 ARG 157 HD2 -0.01 -0.07 -0.01 -0.04 3.22 3.09 3iebA1 ARG 157 HD3 -0.02 0.08 -0.03 -0.04 3.22 3.20 3iebA1 GLN 158 H 0.03 0.65 -0.69 -0.55 8.47 7.91 3iebA1 GLN 158 HA 0.03 0.02 0.56 -0.75 4.36 4.21 3iebA1 GLN 158 HB2 0.08 0.16 0.19 -0.04 2.15 2.53 3iebA1 GLN 158 HB3 0.07 -0.09 -0.06 -0.04 2.02 1.89 3iebA1 GLN 158 HG2 0.02 -0.06 0.03 -0.04 2.40 2.35 3iebA1 GLN 158 HG3 0.03 0.05 0.02 -0.04 2.39 2.45 3iebA1 GLN 158 HE21 0.03 -0.11 -0.10 -0.04 6.97 6.75 3iebA1 GLN 158 HE22 0.04 0.26 -0.26 -0.04 7.69 7.69 3iebA1 LEU 159 H 0.08 0.78 0.35 -0.55 8.37 9.03 3iebA1 LEU 159 HA 0.09 -0.03 0.43 -0.75 4.35 4.08 3iebA1 LEU 159 HB2 0.04 0.07 -0.00 -0.04 1.64 1.71 3iebA1 LEU 159 HB3 0.08 -0.03 -0.08 -0.04 1.64 1.57 3iebA1 LEU 159 HG 0.24 0.15 0.09 -0.04 1.64 2.08 3iebA1 LEU 159 HD13 0.14 -0.02 -0.06 -0.04 0.93 0.95 3iebA1 LEU 159 HD23 0.20 -0.03 -0.04 -0.04 0.89 0.98 3iebA1 SER 160 H 0.02 0.15 -0.30 -0.55 8.46 7.78 3iebA1 SER 160 HA 0.01 0.33 0.44 -0.75 4.49 4.52 3iebA1 SER 160 HB2 0.01 -0.02 0.18 -0.04 3.95 4.08 3iebA1 SER 160 HB3 0.02 0.24 0.19 -0.04 3.93 4.33 3iebA1 ALA 161 H 0.02 0.40 -0.24 -0.55 8.40 8.04 3iebA1 ALA 161 HA 0.02 0.04 0.39 -0.75 4.34 4.03 3iebA1 ALA 161 HB3 0.01 -0.00 0.15 -0.04 1.41 1.53 3iebA1 LEU 162 H 0.02 0.39 -0.36 -0.55 8.37 7.88 3iebA1 LEU 162 HA 0.01 0.05 0.69 -0.75 4.35 4.34 3iebA1 LEU 162 HB2 0.03 0.15 0.05 -0.04 1.64 1.83 3iebA1 LEU 162 HB3 0.01 -0.07 0.04 -0.04 1.64 1.58 3iebA1 LEU 162 HG 0.02 0.21 0.00 -0.04 1.64 1.83 3iebA1 LEU 162 HD13 -0.00 -0.05 -0.16 -0.04 0.93 0.68 3iebA1 LEU 162 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.79 3iebA1 GLY 163 H 0.02 0.51 -0.32 -0.55 8.43 8.09 3iebA1 GLY 163 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 3iebA1 GLY 163 HA3 0.01 0.10 0.78 -0.51 4.01 4.40 3iebA1 ILE 164 H 0.03 0.29 -0.03 -0.55 8.25 7.99 3iebA1 ILE 164 HA 0.00 0.17 0.62 -0.75 4.18 4.23 3iebA1 ILE 164 HB 0.05 -0.04 -0.17 -0.04 1.89 1.69 3iebA1 ILE 164 HG12 0.11 0.11 -0.25 -0.04 1.49 1.41 3iebA1 ILE 164 HG13 0.07 0.03 -0.22 -0.04 1.21 1.06 3iebA1 ILE 164 HG23 0.04 -0.04 -0.42 -0.04 0.93 0.46 3iebA1 ILE 164 HD13 0.24 -0.03 -0.12 -0.04 0.88 0.94 3iebA1 GLU 165 H -0.06 0.88 0.26 -0.55 8.60 9.13 3iebA1 GLU 165 HA -0.06 0.19 0.71 -0.75 4.29 4.37 3iebA1 GLU 165 HB2 -0.13 0.03 0.18 -0.04 2.09 2.13 3iebA1 GLU 165 HB3 -0.12 -0.06 -0.14 -0.04 1.99 1.63 3iebA1 GLU 165 HG2 -0.04 -0.02 -0.15 -0.04 2.34 2.09 3iebA1 GLU 165 HG3 -0.05 0.10 -0.09 -0.04 2.34 2.25 3iebA1 LEU 166 H -0.11 0.74 0.23 -0.55 8.37 8.70 3iebA1 LEU 166 HA -0.11 0.15 0.48 -0.75 4.35 4.11 3iebA1 LEU 166 HB2 -0.16 0.12 0.07 -0.04 1.64 1.64 3iebA1 LEU 166 HB3 -0.13 -0.06 -0.08 -0.04 1.64 1.33 3iebA1 LEU 166 HG -0.05 0.12 -0.15 -0.04 1.64 1.52 3iebA1 LEU 166 HD13 -0.12 -0.01 -0.12 -0.04 0.93 0.63 3iebA1 LEU 166 HD23 0.01 -0.04 -0.21 -0.04 0.89 0.60 3iebA1 SER 167 H -0.15 0.53 0.41 -0.55 8.46 8.71 3iebA1 SER 167 HA -0.26 0.23 0.90 -0.75 4.49 4.60 3iebA1 SER 167 HB2 -0.12 -0.07 0.07 -0.04 3.95 3.78 3iebA1 SER 167 HB3 -0.10 -0.04 -0.13 -0.04 3.93 3.62 3iebA1 ILE 168 H -0.43 0.65 0.27 -0.55 8.25 8.20 3iebA1 ILE 168 HA -0.12 0.23 0.91 -0.75 4.18 4.44 3iebA1 ILE 168 HB -0.63 0.01 0.11 -0.04 1.89 1.33 3iebA1 ILE 168 HG12 -0.36 -0.00 -0.15 -0.04 1.49 0.93 3iebA1 ILE 168 HG13 -0.47 -0.04 -0.36 -0.04 1.21 0.30 3iebA1 ILE 168 HG23 -0.69 -0.01 -0.08 -0.04 0.93 0.10 3iebA1 ILE 168 HD13 -0.69 0.03 -0.10 -0.04 0.88 0.08 3iebA1 THR 169 H 0.13 0.52 0.33 -0.55 8.28 8.71 3iebA1 THR 169 HA 0.13 0.14 0.72 -0.75 4.39 4.63 3iebA1 THR 169 HB -0.07 0.05 -0.35 -0.04 4.32 3.91 3iebA1 THR 169 HG23 -0.37 0.02 -0.22 -0.04 1.22 0.60 3iebA1 GLY 170 H 0.14 0.08 0.10 -0.55 8.43 8.21 3iebA1 GLY 170 HA2 0.06 -0.01 0.37 -0.51 4.01 3.93 3iebA1 GLY 170 HA3 0.01 0.14 0.91 -0.51 4.01 4.56 3iebA1 GLY 171 H 0.08 0.09 0.16 -0.55 8.43 8.21 3iebA1 GLY 171 HA2 0.08 0.00 0.31 -0.51 4.01 3.89 3iebA1 GLY 171 HA3 0.07 0.08 0.37 -0.51 4.01 4.02 3iebA1 ILE 172 H 0.18 -0.13 -0.32 -0.55 8.25 7.43 3iebA1 ILE 172 HA 0.29 0.05 0.19 -0.75 4.18 3.96 3iebA1 ILE 172 HB 0.16 0.02 0.01 -0.04 1.89 2.03 3iebA1 ILE 172 HG12 0.34 -0.18 -0.24 -0.04 1.49 1.37 3iebA1 ILE 172 HG13 0.28 0.13 -0.23 -0.04 1.21 1.35 3iebA1 ILE 172 HG23 0.01 0.01 -0.30 -0.04 0.93 0.61 3iebA1 ILE 172 HD13 0.26 0.02 -0.17 -0.04 0.88 0.95 3iebA1 VAL 173 H 0.16 0.13 0.22 -0.55 8.24 8.19 3iebA1 VAL 173 HA 0.06 0.23 0.59 -0.75 4.13 4.26 3iebA1 VAL 173 HB 0.09 0.14 -0.07 -0.04 2.12 2.23 3iebA1 VAL 173 HG13 0.10 -0.07 -0.03 -0.04 0.97 0.94 3iebA1 VAL 173 HG23 0.05 -0.00 0.10 -0.04 0.95 1.06 3iebA1 PRO 174 HA 0.02 0.12 0.35 -0.51 4.44 4.42 3iebA1 PRO 174 HB2 0.05 -0.02 0.03 -0.04 2.28 2.30 3iebA1 PRO 174 HB3 0.05 0.21 -0.03 -0.04 2.02 2.21 3iebA1 PRO 174 HG2 0.03 0.03 0.03 -0.04 2.03 2.08 3iebA1 PRO 174 HG3 0.03 0.13 -0.10 -0.04 2.03 2.05 3iebA1 PRO 174 HD2 0.04 0.07 0.18 -0.04 3.68 3.94 3iebA1 PRO 174 HD3 0.04 0.18 0.15 -0.04 3.65 3.97 3iebA1 GLU 175 H 0.07 0.08 -0.30 -0.55 8.60 7.91 3iebA1 GLU 175 HA 0.11 0.14 0.38 -0.75 4.29 4.16 3iebA1 GLU 175 HB2 0.10 0.01 -0.08 -0.04 2.09 2.08 3iebA1 GLU 175 HB3 0.09 0.04 0.10 -0.04 1.99 2.17 3iebA1 GLU 175 HG2 0.05 0.03 0.01 -0.04 2.34 2.39 3iebA1 GLU 175 HG3 0.06 0.01 -0.00 -0.04 2.34 2.36 3iebA1 ASP 176 H 0.09 0.51 -0.25 -0.55 8.40 8.20 3iebA1 ASP 176 HA -0.01 0.15 0.72 -0.75 4.63 4.73 3iebA1 ASP 176 HB2 0.18 0.08 -0.00 -0.04 2.71 2.92 3iebA1 ASP 176 HB3 0.12 -0.01 0.03 -0.04 2.70 2.80 3iebA1 ILE 177 H 0.03 0.35 -0.21 -0.55 8.25 7.87 3iebA1 ILE 177 HA 0.08 0.02 0.13 -0.75 4.18 3.66 3iebA1 ILE 177 HB 0.11 0.06 0.04 -0.04 1.89 2.06 3iebA1 ILE 177 HG12 -0.07 -0.04 0.03 -0.04 1.49 1.36 3iebA1 ILE 177 HG13 -0.02 0.06 0.06 -0.04 1.21 1.27 3iebA1 ILE 177 HG23 0.27 0.01 -0.25 -0.04 0.93 0.92 3iebA1 ILE 177 HD13 -0.74 -0.01 -0.11 -0.04 0.88 -0.02 3iebA1 TYR 178 H -0.02 0.13 -0.34 -0.55 8.29 7.51 3iebA1 TYR 178 HA -1.44 0.10 0.28 -0.75 4.56 2.75 3iebA1 TYR 178 HB2 -0.63 0.02 0.06 -0.04 3.06 2.47 3iebA1 TYR 178 HB3 -0.33 0.00 0.06 -0.04 2.98 2.67 3iebA1 TYR 178 HD2 -0.19 0.06 -0.12 -0.04 7.15 6.85 3iebA1 TYR 178 HE2 -0.10 0.01 0.01 -0.04 6.85 6.73 3iebA1 LEU 179 H -1.20 0.37 -0.35 -0.55 8.37 6.65 3iebA1 LEU 179 HA -0.97 -0.02 0.28 -0.75 4.35 2.90 3iebA1 LEU 179 HB2 -1.95 0.14 0.03 -0.04 1.64 -0.19 3iebA1 LEU 179 HB3 -1.12 -0.07 0.02 -0.04 1.64 0.43 3iebA1 LEU 179 HG -0.94 0.05 0.13 -0.04 1.64 0.84 3iebA1 LEU 179 HD13 -0.43 -0.04 0.03 -0.04 0.93 0.45 3iebA1 LEU 179 HD23 -0.75 -0.02 0.03 -0.04 0.89 0.10 3iebA1 PHE 180 H -0.41 0.51 -0.43 -0.55 8.34 7.46 3iebA1 PHE 180 HA -0.14 0.18 0.75 -0.75 4.62 4.66 3iebA1 PHE 180 HB2 0.45 0.08 0.00 -0.04 3.15 3.64 3iebA1 PHE 180 HB3 0.09 -0.02 0.07 -0.04 3.06 3.15 3iebA1 PHE 180 HD2 -0.15 0.10 -0.09 -0.04 7.28 7.10 3iebA1 PHE 180 HE2 -0.93 -0.10 -0.21 -0.04 7.38 6.10 3iebA1 PHE 180 HZ -1.81 -0.10 -0.12 -0.04 7.32 5.24 3iebA1 GLU 181 H -0.33 0.35 -0.11 -0.55 8.60 7.95 3iebA1 GLU 181 HA -0.72 0.08 0.48 -0.75 4.29 3.37 3iebA1 GLU 181 HB2 -0.44 0.06 0.19 -0.04 2.09 1.86 3iebA1 GLU 181 HB3 -0.21 -0.05 0.06 -0.04 1.99 1.76 3iebA1 GLU 181 HG2 -0.22 -0.01 0.03 -0.04 2.34 2.10 3iebA1 GLU 181 HG3 -0.22 0.09 0.17 -0.04 2.34 2.34 3iebA1 GLY 182 H -0.34 0.22 0.21 -0.55 8.43 7.97 3iebA1 GLY 182 HA2 -0.05 -0.03 0.34 -0.51 4.01 3.77 3iebA1 GLY 182 HA3 -0.05 0.03 0.48 -0.51 4.01 3.96 3iebA1 ILE 183 H 0.17 0.56 -0.26 -0.55 8.25 8.16 3iebA1 ILE 183 HA 0.07 0.07 0.89 -0.75 4.18 4.46 3iebA1 ILE 183 HB 0.22 0.14 0.11 -0.04 1.89 2.32 3iebA1 ILE 183 HG12 0.02 0.02 0.06 -0.04 1.49 1.54 3iebA1 ILE 183 HG13 0.04 0.04 -0.20 -0.04 1.21 1.06 3iebA1 ILE 183 HG23 -0.01 -0.03 -0.17 -0.04 0.93 0.68 3iebA1 ILE 183 HD13 0.07 -0.05 0.04 -0.04 0.88 0.90 3iebA1 LYS 184 H 0.07 0.13 0.10 -0.55 8.42 8.17 3iebA1 LYS 184 HA 0.14 0.08 0.51 -0.75 4.32 4.30 3iebA1 LYS 184 HB2 0.01 0.06 0.26 -0.04 1.87 2.16 3iebA1 LYS 184 HB3 0.01 0.02 0.01 -0.04 1.79 1.79 3iebA1 LYS 184 HG2 0.07 0.00 0.01 -0.04 1.46 1.50 3iebA1 LYS 184 HG3 0.06 -0.02 0.05 -0.04 1.46 1.50 3iebA1 LYS 184 HD2 0.02 0.12 0.02 -0.04 1.69 1.81 3iebA1 LYS 184 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 3iebA1 LYS 184 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.91 3iebA1 LYS 184 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.93 3iebA1 THR 185 H -0.07 0.32 0.17 -0.55 8.28 8.16 3iebA1 THR 185 HA -0.24 0.11 0.95 -0.75 4.39 4.45 3iebA1 THR 185 HB -0.76 0.03 0.08 -0.04 4.32 3.62 3iebA1 THR 185 HG23 -0.98 -0.07 -0.20 -0.04 1.22 -0.07 3iebA1 LYS 186 H -0.23 0.43 -0.01 -0.55 8.42 8.05 3iebA1 LYS 186 HA -0.14 0.20 0.45 -0.75 4.32 4.07 3iebA1 LYS 186 HB2 -0.19 0.05 -0.16 -0.04 1.87 1.52 3iebA1 LYS 186 HB3 -0.16 -0.12 -0.14 -0.04 1.79 1.33 3iebA1 LYS 186 HG2 -0.25 0.01 -0.09 -0.04 1.46 1.09 3iebA1 LYS 186 HG3 -0.27 -0.10 -0.16 -0.04 1.46 0.89 3iebA1 LYS 186 HD2 0.08 -0.01 -0.04 -0.04 1.69 1.67 3iebA1 LYS 186 HD3 -0.05 0.12 -0.02 -0.04 1.68 1.68 3iebA1 LYS 186 HE2 -0.27 -0.05 -0.09 -0.04 2.99 2.55 3iebA1 LYS 186 HE3 0.26 -0.04 -0.08 -0.04 2.99 3.09 3iebA1 THR 187 H -0.28 0.26 0.20 -0.55 8.28 7.91 3iebA1 THR 187 HA -0.16 0.19 0.64 -0.75 4.39 4.30 3iebA1 THR 187 HB 0.01 0.08 -0.03 -0.04 4.32 4.34 3iebA1 THR 187 HG23 0.15 0.03 -0.34 -0.04 1.22 1.03 3iebA1 PHE 188 H 0.02 0.29 0.09 -0.55 8.34 8.19 3iebA1 PHE 188 HA -0.12 0.19 0.77 -0.75 4.62 4.70 3iebA1 PHE 188 HB2 -0.06 0.03 0.04 -0.04 3.15 3.12 3iebA1 PHE 188 HB3 -0.04 -0.04 -0.06 -0.04 3.06 2.89 3iebA1 PHE 188 HD2 -0.19 0.01 -0.09 -0.04 7.28 6.97 3iebA1 PHE 188 HE2 -0.67 0.03 -0.10 -0.04 7.38 6.59 3iebA1 PHE 188 HZ 0.17 0.09 -0.08 -0.04 7.32 7.45 3iebA1 ILE 189 H 0.06 0.71 0.22 -0.55 8.25 8.69 3iebA1 ILE 189 HA 0.05 0.33 0.99 -0.75 4.18 4.81 3iebA1 ILE 189 HB 0.00 -0.10 -0.06 -0.04 1.89 1.70 3iebA1 ILE 189 HG12 0.02 0.07 -0.28 -0.04 1.49 1.26 3iebA1 ILE 189 HG13 -0.03 -0.01 -0.38 -0.04 1.21 0.74 3iebA1 ILE 189 HG23 0.03 -0.03 -0.30 -0.04 0.93 0.59 3iebA1 ILE 189 HD13 -0.04 -0.01 -0.27 -0.04 0.88 0.51 3iebA1 ALA 190 H 0.05 0.84 0.39 -0.55 8.40 9.14 3iebA1 ALA 190 HA 0.06 -0.04 0.45 -0.75 4.34 4.06 3iebA1 ALA 190 HB3 0.07 0.02 -0.02 -0.04 1.41 1.44 3iebA1 GLY 191 H 0.05 0.06 0.09 -0.55 8.43 8.08 3iebA1 GLY 191 HA2 0.02 0.27 0.80 -0.51 4.01 4.59 3iebA1 GLY 191 HA3 0.03 -0.03 0.48 -0.51 4.01 3.98 3iebA1 ARG 192 H 0.03 0.15 0.17 -0.55 8.46 8.25 3iebA1 ARG 192 HA 0.03 0.16 0.15 -0.75 4.34 3.92 3iebA1 ARG 192 HB2 0.03 0.06 0.04 -0.04 1.90 1.98 3iebA1 ARG 192 HB3 0.02 0.03 0.09 -0.04 1.80 1.90 3iebA1 ARG 192 HG2 0.02 0.00 0.02 -0.04 1.67 1.67 3iebA1 ARG 192 HG3 0.02 -0.01 0.12 -0.04 1.67 1.76 3iebA1 ARG 192 HD2 0.02 0.05 0.01 -0.04 3.22 3.25 3iebA1 ARG 192 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 3iebA1 ALA 193 H 0.04 0.02 -0.21 -0.55 8.40 7.71 3iebA1 ALA 193 HA 0.04 0.11 0.51 -0.75 4.34 4.25 3iebA1 ALA 193 HB3 0.04 0.01 0.03 -0.04 1.41 1.46 3iebA1 LEU 194 H 0.06 0.26 -0.47 -0.55 8.37 7.67 3iebA1 LEU 194 HA 0.12 0.22 0.74 -0.75 4.35 4.67 3iebA1 LEU 194 HB2 0.06 0.17 -0.03 -0.04 1.64 1.80 3iebA1 LEU 194 HB3 0.12 0.03 0.01 -0.04 1.64 1.76 3iebA1 LEU 194 HG 0.08 -0.09 -0.21 -0.04 1.64 1.38 3iebA1 LEU 194 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.80 3iebA1 LEU 194 HD23 0.14 0.05 -0.02 -0.04 0.89 1.02 3iebA1 ALA 195 H 0.06 0.56 -0.25 -0.55 8.40 8.22 3iebA1 ALA 195 HA 0.09 0.23 0.68 -0.75 4.34 4.58 3iebA1 ALA 195 HB3 0.03 -0.03 0.09 -0.04 1.41 1.46 3iebA1 GLY 196 H 0.05 0.12 0.14 -0.55 8.43 8.19 3iebA1 GLY 196 HA2 0.04 0.07 0.35 -0.51 4.01 3.95 3iebA1 GLY 196 HA3 0.04 -0.01 0.36 -0.51 4.01 3.89 3iebA1 ALA 197 H 0.02 0.10 0.20 -0.55 8.40 8.19 3iebA1 ALA 197 HA 0.02 0.17 0.22 -0.75 4.34 4.00 3iebA1 ALA 197 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 3iebA1 GLU 198 H 0.01 0.12 0.00 -0.55 8.60 8.19 3iebA1 GLU 198 HA -0.03 0.17 0.86 -0.75 4.29 4.54 3iebA1 GLU 198 HB2 0.01 0.03 0.06 -0.04 2.09 2.15 3iebA1 GLU 198 HB3 -0.00 -0.01 0.15 -0.04 1.99 2.09 3iebA1 GLU 198 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.34 3iebA1 GLU 198 HG3 0.00 -0.08 -0.10 -0.04 2.34 2.12 3iebA1 GLY 199 H 0.02 0.29 -0.57 -0.55 8.43 7.62 3iebA1 GLY 199 HA2 0.05 0.15 0.09 -0.51 4.01 3.79 3iebA1 GLY 199 HA3 0.13 0.25 -0.37 -0.51 4.01 3.51 3iebA1 GLN 200 H -0.23 0.14 -0.38 -0.55 8.47 7.46 3iebA1 GLN 200 HA -1.24 0.16 0.33 -0.75 4.36 2.85 3iebA1 GLN 200 HB2 -0.51 0.07 0.05 -0.04 2.15 1.72 3iebA1 GLN 200 HB3 -0.25 -0.06 0.06 -0.04 2.02 1.73 3iebA1 GLN 200 HG2 -0.25 -0.03 -0.12 -0.04 2.40 1.96 3iebA1 GLN 200 HG3 -0.65 0.05 0.03 -0.04 2.39 1.78 3iebA1 GLN 200 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 3iebA1 GLN 200 HE22 -0.03 0.04 -0.04 -0.04 7.69 7.62 3iebA1 GLN 201 H -0.13 0.11 -0.21 -0.55 8.47 7.69 3iebA1 GLN 201 HA -0.07 0.04 0.33 -0.75 4.36 3.90 3iebA1 GLN 201 HB2 -0.05 -0.01 0.12 -0.04 2.15 2.17 3iebA1 GLN 201 HB3 -0.04 0.12 0.17 -0.04 2.02 2.22 3iebA1 GLN 201 HG2 -0.02 0.01 -0.16 -0.04 2.40 2.19 3iebA1 GLN 201 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.35 3iebA1 GLN 201 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 3iebA1 GLN 201 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 3iebA1 THR 202 H -0.04 0.51 -0.12 -0.55 8.28 8.09 3iebA1 THR 202 HA 0.01 -0.05 0.37 -0.75 4.39 3.96 3iebA1 THR 202 HB 0.03 -0.06 0.06 -0.04 4.32 4.31 3iebA1 THR 202 HG23 0.01 -0.02 0.06 -0.04 1.22 1.24 3iebA1 ALA 203 H -0.04 0.47 -0.36 -0.55 8.40 7.92 3iebA1 ALA 203 HA 0.06 -0.02 0.49 -0.75 4.34 4.12 3iebA1 ALA 203 HB3 0.11 0.06 0.17 -0.04 1.41 1.70 3iebA1 ALA 204 H -0.05 0.59 0.13 -0.55 8.40 8.52 3iebA1 ALA 204 HA 0.01 0.04 0.53 -0.75 4.34 4.17 3iebA1 ALA 204 HB3 -0.02 0.02 0.12 -0.04 1.41 1.48 3iebA1 ALA 205 H 0.00 0.61 -0.16 -0.55 8.40 8.30 3iebA1 ALA 205 HA 0.02 0.00 0.49 -0.75 4.34 4.10 3iebA1 ALA 205 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 3iebA1 LEU 206 H 0.03 0.50 -0.11 -0.55 8.37 8.24 3iebA1 LEU 206 HA 0.01 -0.07 0.48 -0.75 4.35 4.02 3iebA1 LEU 206 HB2 0.04 0.18 0.23 -0.04 1.64 2.05 3iebA1 LEU 206 HB3 -0.00 -0.03 -0.05 -0.04 1.64 1.52 3iebA1 LEU 206 HG 0.02 0.17 0.06 -0.04 1.64 1.84 3iebA1 LEU 206 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.82 3iebA1 LEU 206 HD23 -0.05 -0.04 -0.20 -0.04 0.89 0.56 3iebA1 ARG 207 H 0.05 0.76 0.02 -0.55 8.46 8.73 3iebA1 ARG 207 HA 0.08 0.06 0.41 -0.75 4.34 4.14 3iebA1 ARG 207 HB2 0.05 0.05 0.22 -0.04 1.90 2.18 3iebA1 ARG 207 HB3 0.06 -0.04 0.03 -0.04 1.80 1.81 3iebA1 ARG 207 HG2 0.06 0.04 0.08 -0.04 1.67 1.81 3iebA1 ARG 207 HG3 0.06 0.10 0.10 -0.04 1.67 1.89 3iebA1 ARG 207 HD2 0.05 -0.05 -0.02 -0.04 3.22 3.15 3iebA1 ARG 207 HD3 0.05 -0.04 0.01 -0.04 3.22 3.20 3iebA1 GLU 208 H 0.05 0.65 -0.15 -0.55 8.60 8.60 3iebA1 GLU 208 HA 0.04 -0.01 0.32 -0.75 4.29 3.89 3iebA1 GLU 208 HB2 0.03 0.08 0.15 -0.04 2.09 2.30 3iebA1 GLU 208 HB3 0.04 0.10 0.15 -0.04 1.99 2.24 3iebA1 GLU 208 HG2 0.03 -0.01 -0.12 -0.04 2.34 2.19 3iebA1 GLU 208 HG3 0.02 -0.02 0.07 -0.04 2.34 2.36 3iebA1 GLN 209 H 0.10 0.37 -0.38 -0.55 8.47 8.01 3iebA1 GLN 209 HA 0.17 0.01 0.48 -0.75 4.36 4.27 3iebA1 GLN 209 HB2 0.16 0.12 0.14 -0.04 2.15 2.53 3iebA1 GLN 209 HB3 0.33 -0.10 0.07 -0.04 2.02 2.28 3iebA1 GLN 209 HG2 0.09 0.28 0.14 -0.04 2.40 2.88 3iebA1 GLN 209 HG3 0.12 0.02 0.07 -0.04 2.39 2.57 3iebA1 GLN 209 HE21 0.05 -0.03 -0.09 -0.04 6.97 6.87 3iebA1 GLN 209 HE22 0.06 0.04 -0.07 -0.04 7.69 7.68 3iebA1 ILE 210 H 0.19 0.45 -0.08 -0.55 8.25 8.26 3iebA1 ILE 210 HA 0.73 -0.01 0.42 -0.75 4.18 4.56 3iebA1 ILE 210 HB 0.16 0.06 0.23 -0.04 1.89 2.30 3iebA1 ILE 210 HG12 0.17 -0.05 -0.04 -0.04 1.49 1.53 3iebA1 ILE 210 HG13 0.10 0.02 -0.00 -0.04 1.21 1.29 3iebA1 ILE 210 HG23 0.15 0.06 -0.12 -0.04 0.93 0.97 3iebA1 ILE 210 HD13 0.10 0.01 -0.18 -0.04 0.88 0.78 3iebA1 ASP 211 H 0.15 0.65 -0.03 -0.55 8.40 8.63 3iebA1 ASP 211 HA 0.15 0.11 0.35 -0.75 4.63 4.48 3iebA1 ASP 211 HB2 0.04 0.15 0.09 -0.04 2.71 2.95 3iebA1 ASP 211 HB3 0.03 -0.07 0.01 -0.04 2.70 2.63 3iebA1 ARG 212 H -0.03 0.25 -0.51 -0.55 8.46 7.61 3iebA1 ARG 212 HA -0.27 0.01 0.41 -0.75 4.34 3.74 3iebA1 ARG 212 HB2 -1.15 0.17 0.09 -0.04 1.90 0.97 3iebA1 ARG 212 HB3 -0.95 -0.10 0.08 -0.04 1.80 0.79 3iebA1 ARG 212 HG2 -0.20 -0.09 0.04 -0.04 1.67 1.38 3iebA1 ARG 212 HG3 -0.11 0.32 0.16 -0.04 1.67 2.00 3iebA1 ARG 212 HD2 -0.05 -0.07 -0.02 -0.04 3.22 3.04 3iebA1 ARG 212 HD3 -0.01 -0.01 0.05 -0.04 3.22 3.21 3iebA1 PHE 213 H 0.12 0.55 -0.22 -0.55 8.34 8.24 3iebA1 PHE 213 HA -0.25 0.13 0.88 -0.75 4.62 4.63 3iebA1 PHE 213 HB2 -0.65 0.09 0.02 -0.04 3.15 2.57 3iebA1 PHE 213 HB3 -0.73 -0.12 0.14 -0.04 3.06 2.31 3iebA1 PHE 213 HD2 -0.02 0.20 0.00 -0.04 7.28 7.42 3iebA1 PHE 213 HE2 0.02 -0.06 0.00 -0.04 7.38 7.31 3iebA1 PHE 213 HZ 0.01 -0.07 -0.00 -0.04 7.32 7.22 3iebA1 TRP 214 H 0.27 0.41 -0.10 -0.55 7.97 8.01 3iebA1 TRP 214 HA 0.08 0.16 0.56 -0.75 4.62 4.66 3iebA1 TRP 214 HB2 0.11 0.04 0.03 -0.04 3.23 3.37 3iebA1 TRP 214 HB3 0.07 0.01 0.07 -0.04 3.23 3.34 3iebA1 TRP 214 HD1 0.05 -0.02 0.06 -0.04 7.22 7.27 3iebA1 TRP 214 HE1 0.04 0.20 0.09 -0.04 10.20 10.50 3iebA1 TRP 214 HE3 0.24 0.24 0.05 -0.04 7.59 8.09 3iebA1 TRP 214 HZ2 0.13 0.19 -0.07 -0.04 7.44 7.65 3iebA1 TRP 214 HZ3 0.29 -0.07 -0.10 -0.04 7.13 7.20 3iebA1 TRP 214 HH2 0.41 -0.05 -0.15 -0.04 7.19 7.37