============================================================================= 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. TRP 6 1.040 7.661 25.693 34.183 -99.200 -91.000 TRP6 6 1.020 7.143 25.671 31.885 -99.200 -91.000 TYR 7 0.840 -1.497 27.337 39.326 -99.200 -91.000 TYR 14 0.840 -8.851 31.103 33.471 -99.200 -91.000 TYR 16 0.840 -0.248 33.655 26.860 -99.200 -91.000 PHE 24 1.000 -7.918 22.109 24.840 -99.200 -91.000 PHE 25 1.000 -9.059 25.837 27.968 -99.200 -91.000 PHE 45 1.000 -3.015 23.065 12.655 -99.200 -91.000 TYR 51 0.840 -7.618 32.758 10.656 -99.200 -91.000 HIS 54 0.900 2.135 23.841 8.770 -99.200 -91.000 PHE 56 1.000 -0.057 31.603 8.100 -99.200 -91.000 TYR 62 0.840 -14.230 24.040 16.384 -99.200 -91.000 TYR 71 0.840 4.185 11.418 21.183 -99.200 -91.000 TYR 75 0.840 11.196 14.357 30.870 -99.200 -91.000 TYR 79 0.840 16.015 18.152 39.002 -99.200 -91.000 TYR 92 0.840 9.169 13.813 36.089 -99.200 -91.000 PHE 98 1.000 -3.105 13.881 22.273 -99.200 -91.000 TYR 108 0.840 1.419 21.064 37.009 -99.200 -91.000 PHE 124 1.000 -9.905 13.941 30.145 -99.200 -91.000 TRP 126 1.040 -5.238 24.752 31.488 -99.200 -91.000 TRP6 126 1.020 -4.464 23.716 29.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3irbB1 GLY 10 HA2 0.33 -0.01 0.09 -0.51 4.01 3.92 3irbB1 GLY 10 HA3 0.17 -0.01 0.21 -0.51 4.01 3.87 3irbB1 SER 11 H 0.15 0.21 0.10 -0.55 8.46 8.37 3irbB1 SER 11 HA 0.12 0.23 0.92 -0.75 4.49 5.00 3irbB1 SER 11 HB2 0.06 0.15 0.03 -0.04 3.95 4.14 3irbB1 SER 11 HB3 0.04 0.02 0.15 -0.04 3.93 4.10 3irbB1 LEU 12 H 0.12 0.24 0.13 -0.55 8.37 8.32 3irbB1 LEU 12 HA 0.25 0.13 0.37 -0.75 4.35 4.35 3irbB1 LEU 12 HB2 0.07 -0.11 0.16 -0.04 1.64 1.72 3irbB1 LEU 12 HB3 0.09 0.07 0.01 -0.04 1.64 1.77 3irbB1 LEU 12 HG 0.07 0.13 0.11 -0.04 1.64 1.90 3irbB1 LEU 12 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 3irbB1 LEU 12 HD23 0.07 0.02 -0.02 -0.04 0.89 0.92 3irbB1 LEU 13 H 0.10 0.07 -0.06 -0.55 8.37 7.94 3irbB1 LEU 13 HA 0.15 0.14 0.46 -0.75 4.35 4.34 3irbB1 LEU 13 HB2 0.05 -0.00 0.10 -0.04 1.64 1.75 3irbB1 LEU 13 HB3 0.07 -0.02 0.07 -0.04 1.64 1.72 3irbB1 LEU 13 HG 0.08 0.02 -0.20 -0.04 1.64 1.51 3irbB1 LEU 13 HD13 0.12 0.00 0.06 -0.04 0.93 1.07 3irbB1 LEU 13 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 3irbB1 ARG 14 H 0.09 0.03 -0.25 -0.55 8.46 7.79 3irbB1 ARG 14 HA 0.03 0.09 0.44 -0.75 4.34 4.15 3irbB1 ARG 14 HB2 -0.09 0.02 0.11 -0.04 1.90 1.90 3irbB1 ARG 14 HB3 -0.16 0.06 0.02 -0.04 1.80 1.67 3irbB1 ARG 14 HG2 -0.00 0.02 0.00 -0.04 1.67 1.65 3irbB1 ARG 14 HG3 0.01 -0.09 0.04 -0.04 1.67 1.60 3irbB1 ARG 14 HD2 -0.07 0.04 0.02 -0.04 3.22 3.16 3irbB1 ARG 14 HD3 -0.06 0.03 0.00 -0.04 3.22 3.16 3irbB1 TRP 15 H 0.25 0.49 -0.12 -0.55 7.97 8.04 3irbB1 TRP 15 HA 0.06 0.03 0.49 -0.75 4.62 4.44 3irbB1 TRP 15 HB2 0.09 0.09 0.11 -0.04 3.23 3.48 3irbB1 TRP 15 HB3 0.02 0.00 -0.06 -0.04 3.23 3.16 3irbB1 TRP 15 HD1 0.04 0.03 -0.12 -0.04 7.22 7.13 3irbB1 TRP 15 HE1 0.02 0.04 -0.04 -0.04 10.20 10.19 3irbB1 TRP 15 HE3 -0.01 0.00 0.05 -0.04 7.59 7.59 3irbB1 TRP 15 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 3irbB1 TRP 15 HZ3 0.01 -0.00 -0.02 -0.04 7.13 7.07 3irbB1 TRP 15 HH2 0.01 0.00 -0.05 -0.04 7.19 7.11 3irbB1 TYR 16 H 0.42 0.40 -0.20 -0.55 8.29 8.36 3irbB1 TYR 16 HA 0.25 0.04 0.47 -0.75 4.56 4.56 3irbB1 TYR 16 HB2 0.21 -0.01 0.14 -0.04 3.06 3.36 3irbB1 TYR 16 HB3 0.14 0.06 0.19 -0.04 2.98 3.33 3irbB1 TYR 16 HD2 0.17 -0.01 -0.03 -0.04 7.15 7.24 3irbB1 TYR 16 HE2 0.10 0.00 0.00 -0.04 6.85 6.91 3irbB1 ASP 17 H 0.22 0.48 -0.14 -0.55 8.40 8.41 3irbB1 ASP 17 HA 0.04 0.00 0.37 -0.75 4.63 4.29 3irbB1 ASP 17 HB2 0.05 0.11 0.19 -0.04 2.71 3.02 3irbB1 ASP 17 HB3 0.04 -0.06 -0.01 -0.04 2.70 2.62 3irbB1 VAL 18 H 0.06 0.45 -0.22 -0.55 8.24 7.98 3irbB1 VAL 18 HA 0.08 -0.02 0.31 -0.75 4.13 3.75 3irbB1 VAL 18 HB 0.13 0.18 0.18 -0.04 2.12 2.57 3irbB1 VAL 18 HG13 0.18 -0.03 0.08 -0.04 0.97 1.16 3irbB1 VAL 18 HG23 -0.21 0.03 0.03 -0.04 0.95 0.76 3irbB1 GLU 20 HA 0.22 -0.09 0.34 -0.75 4.29 4.01 3irbB1 GLU 20 HB2 -0.04 0.07 0.09 -0.04 2.09 2.17 3irbB1 GLU 20 HB3 0.12 -0.07 -0.00 -0.04 1.99 1.99 3irbB1 GLU 20 HG2 -0.68 0.17 0.13 -0.04 2.34 1.92 3irbB1 GLU 20 HG3 -0.37 -0.07 0.00 -0.04 2.34 1.86 3irbB1 ALA 21 H 0.02 0.83 -0.60 -0.55 8.40 8.11 3irbB1 ALA 21 HA -0.13 -0.03 0.48 -0.75 4.34 3.90 3irbB1 ALA 21 HB3 -0.26 0.02 0.10 -0.04 1.41 1.23 3irbB1 GLU 22 H 0.11 0.72 0.33 -0.55 8.60 9.21 3irbB1 GLU 22 HA 0.19 -0.03 0.42 -0.75 4.29 4.12 3irbB1 GLU 22 HB2 0.48 0.01 0.04 -0.04 2.09 2.58 3irbB1 GLU 22 HB3 0.27 -0.03 0.01 -0.04 1.99 2.20 3irbB1 GLU 22 HG2 0.34 0.15 0.15 -0.04 2.34 2.93 3irbB1 GLU 22 HG3 0.39 -0.04 0.04 -0.04 2.34 2.68 3irbB1 ARG 23 H -0.07 0.20 -0.28 -0.55 8.46 7.76 3irbB1 ARG 23 HA -0.60 0.05 0.49 -0.75 4.34 3.53 3irbB1 ARG 23 HB2 -1.22 -0.07 0.08 -0.04 1.90 0.65 3irbB1 ARG 23 HB3 -0.72 0.15 0.15 -0.04 1.80 1.34 3irbB1 ARG 23 HG2 -1.65 0.04 -0.32 -0.04 1.67 -0.30 3irbB1 ARG 23 HG3 -2.43 -0.05 0.02 -0.04 1.67 -0.82 3irbB1 ARG 23 HD2 -0.71 -0.05 0.02 -0.04 3.22 2.43 3irbB1 ARG 23 HD3 -0.90 0.04 -0.01 -0.04 3.22 2.32 3irbB1 TYR 24 H -0.15 0.57 0.08 -0.55 8.29 8.24 3irbB1 TYR 24 HA -0.21 0.14 0.60 -0.75 4.56 4.34 3irbB1 TYR 24 HB2 -0.13 0.05 0.07 -0.04 3.06 3.01 3irbB1 TYR 24 HB3 -0.11 -0.04 0.10 -0.04 2.98 2.88 3irbB1 TYR 24 HD2 -0.11 0.10 0.04 -0.04 7.15 7.14 3irbB1 TYR 24 HE2 -0.06 -0.01 0.00 -0.04 6.85 6.74 3irbB1 GLU 25 H -0.19 0.52 -0.03 -0.55 8.60 8.34 3irbB1 GLU 25 HA -0.06 0.21 1.09 -0.75 4.29 4.77 3irbB1 GLU 25 HB2 -0.66 0.07 0.14 -0.04 2.09 1.60 3irbB1 GLU 25 HB3 -0.24 -0.06 0.00 -0.04 1.99 1.65 3irbB1 GLU 25 HG2 -0.07 0.04 -0.09 -0.04 2.34 2.18 3irbB1 GLU 25 HG3 -0.10 -0.07 -0.21 -0.04 2.34 1.92 3irbB1 TYR 26 H -0.20 0.35 0.18 -0.55 8.29 8.06 3irbB1 TYR 26 HA 0.00 0.12 0.60 -0.75 4.56 4.53 3irbB1 TYR 26 HB2 0.02 0.04 0.13 -0.04 3.06 3.20 3irbB1 TYR 26 HB3 0.01 -0.05 0.14 -0.04 2.98 3.04 3irbB1 TYR 26 HD2 0.03 0.04 -0.14 -0.04 7.15 7.04 3irbB1 TYR 26 HE2 0.02 -0.00 -0.05 -0.04 6.85 6.77 3irbB1 THR 27 H -0.01 0.18 -0.23 -0.55 8.28 7.67 3irbB1 THR 27 HA 0.05 0.11 0.74 -0.75 4.39 4.52 3irbB1 THR 27 HB -0.07 0.30 0.17 -0.04 4.32 4.67 3irbB1 THR 27 HG23 0.10 -0.04 -0.05 -0.04 1.22 1.20 3irbB1 GLY 29 HA2 0.03 0.06 0.25 -0.51 4.01 3.85 3irbB1 GLY 29 HA3 0.05 -0.05 0.28 -0.51 4.01 3.78 3irbB1 PRO 30 HA 0.02 0.12 0.34 -0.51 4.44 4.41 3irbB1 PRO 30 HB2 0.10 0.05 -0.05 -0.04 2.28 2.33 3irbB1 PRO 30 HB3 0.05 0.07 0.10 -0.04 2.02 2.20 3irbB1 PRO 30 HG2 0.09 -0.05 0.11 -0.04 2.03 2.13 3irbB1 PRO 30 HG3 0.06 0.09 0.09 -0.04 2.03 2.23 3irbB1 PRO 30 HD2 0.06 0.10 0.21 -0.04 3.68 4.02 3irbB1 PRO 30 HD3 0.05 0.18 0.18 -0.04 3.65 4.01 3irbB1 ALA 31 H 0.09 0.13 -0.15 -0.55 8.40 7.93 3irbB1 ALA 31 HA 0.01 0.09 0.33 -0.75 4.34 4.01 3irbB1 ALA 31 HB3 0.18 0.01 -0.36 -0.04 1.41 1.20 3irbB1 GLY 32 H 0.05 0.12 -0.27 -0.55 8.43 7.79 3irbB1 GLY 32 HA2 0.07 0.09 0.42 -0.51 4.01 4.07 3irbB1 GLY 32 HA3 0.09 0.12 0.28 -0.51 4.01 3.99 3irbB1 GLU 33 H 0.04 0.42 -0.27 -0.55 8.60 8.23 3irbB1 GLU 33 HA 0.09 0.04 0.41 -0.75 4.29 4.08 3irbB1 GLU 33 HB2 0.02 0.12 0.05 -0.04 2.09 2.23 3irbB1 GLU 33 HB3 -0.01 0.10 0.08 -0.04 1.99 2.11 3irbB1 GLN 34 H -0.11 0.39 -0.24 -0.55 8.47 7.96 3irbB1 GLN 34 HA -0.16 0.03 0.51 -0.75 4.36 3.98 3irbB1 GLN 34 HB2 -0.51 0.13 0.14 -0.04 2.15 1.87 3irbB1 GLN 34 HB3 -0.50 -0.06 -0.04 -0.04 2.02 1.38 3irbB1 GLN 34 HG2 -0.37 0.11 0.04 -0.04 2.40 2.14 3irbB1 GLN 34 HG3 -1.58 -0.05 -0.03 -0.04 2.39 0.69 3irbB1 GLN 34 HE21 -0.09 -0.01 -0.02 -0.04 6.97 6.82 3irbB1 GLN 34 HE22 -0.13 0.02 -0.03 -0.04 7.69 7.51 3irbB1 PHE 35 H 0.04 0.49 -0.20 -0.55 8.34 8.12 3irbB1 PHE 35 HA -0.16 -0.04 0.54 -0.75 4.62 4.21 3irbB1 PHE 35 HB2 -0.17 -0.06 0.22 -0.04 3.15 3.10 3irbB1 PHE 35 HB3 -0.32 0.21 0.25 -0.04 3.06 3.17 3irbB1 PHE 35 HD2 -0.95 0.13 0.11 -0.04 7.28 6.54 3irbB1 PHE 35 HE2 -0.50 -0.03 0.01 -0.04 7.38 6.83 3irbB1 PHE 35 HZ 0.17 0.00 0.01 -0.04 7.32 7.45 3irbB1 PHE 36 H 0.06 0.56 0.00 -0.55 8.34 8.40 3irbB1 PHE 36 HA -0.32 0.04 0.59 -0.75 4.62 4.18 3irbB1 PHE 36 HB2 -0.11 0.08 0.15 -0.04 3.15 3.23 3irbB1 PHE 36 HB3 -0.13 -0.03 0.07 -0.04 3.06 2.93 3irbB1 PHE 36 HD2 -0.12 0.10 0.07 -0.04 7.28 7.29 3irbB1 PHE 36 HE2 -0.63 -0.01 0.04 -0.04 7.38 6.74 3irbB1 PHE 36 HZ -1.40 -0.04 -0.04 -0.04 7.32 5.81 3irbB1 ASN 37 H -0.01 0.61 -0.12 -0.55 8.53 8.46 3irbB1 ASN 37 HA -0.02 0.03 0.60 -0.75 4.76 4.61 3irbB1 ASN 37 HB2 -0.07 0.06 0.14 -0.04 2.88 2.97 3irbB1 ASN 37 HB3 -0.04 -0.06 0.05 -0.04 2.79 2.69 3irbB1 ASN 37 HD21 -0.02 -0.07 -0.04 -0.04 7.03 6.87 3irbB1 ASN 37 HD22 -0.05 -0.06 -0.06 -0.04 7.74 7.53 3irbB1 GLY 38 H -0.16 0.49 -0.29 -0.55 8.43 7.92 3irbB1 GLY 38 HA2 -0.11 -0.03 0.37 -0.51 4.01 3.73 3irbB1 GLY 38 HA3 -0.17 0.03 0.28 -0.51 4.01 3.64 3irbB1 LEU 39 H -0.29 0.41 -0.11 -0.55 8.37 7.83 3irbB1 LEU 39 HA -0.03 0.05 0.50 -0.75 4.35 4.12 3irbB1 LEU 39 HB2 -0.06 0.13 0.22 -0.04 1.64 1.88 3irbB1 LEU 39 HB3 0.10 0.24 0.16 -0.04 1.64 2.10 3irbB1 LEU 39 HG -0.94 0.16 0.16 -0.04 1.64 0.98 3irbB1 LEU 39 HD13 0.02 -0.01 0.03 -0.04 0.93 0.94 3irbB1 LEU 39 HD23 -0.03 0.02 0.08 -0.04 0.89 0.92 3irbB1 LYS 40 H -0.05 0.35 -0.31 -0.55 8.42 7.86 3irbB1 LYS 40 HA 0.01 -0.00 0.43 -0.75 4.32 4.01 3irbB1 LYS 40 HB2 -0.03 0.21 0.12 -0.04 1.87 2.13 3irbB1 LYS 40 HB3 -0.01 -0.07 0.08 -0.04 1.79 1.74 3irbB1 GLN 41 H -0.10 0.42 -0.36 -0.55 8.47 7.88 3irbB1 GLN 41 HA -0.10 0.10 0.73 -0.75 4.36 4.34 3irbB1 GLN 41 HB2 -0.11 0.06 0.07 -0.04 2.15 2.13 3irbB1 GLN 41 HB3 -0.09 -0.07 0.13 -0.04 2.02 1.95 3irbB1 GLN 41 HG2 -0.05 -0.03 -0.08 -0.04 2.40 2.20 3irbB1 GLN 41 HG3 -0.06 0.21 -0.00 -0.04 2.39 2.48 3irbB1 GLN 41 HE21 -0.03 -0.05 -0.03 -0.04 6.97 6.81 3irbB1 GLN 41 HE22 -0.04 0.00 -0.04 -0.04 7.69 7.58 3irbB1 ASN 42 H -0.25 0.45 -0.37 -0.55 8.53 7.81 3irbB1 ASN 42 HA -1.37 0.04 0.32 -0.75 4.76 2.99 3irbB1 ASN 42 HB2 -0.37 0.16 -0.02 -0.04 2.88 2.61 3irbB1 ASN 42 HB3 -0.89 -0.08 0.21 -0.04 2.79 1.99 3irbB1 ASN 42 HD21 -0.04 -0.03 -0.02 -0.04 7.03 6.90 3irbB1 ASN 42 HD22 -0.15 -0.02 -0.01 -0.04 7.74 7.51 3irbB1 LYS 43 H -0.24 0.50 -0.08 -0.55 8.42 8.04 3irbB1 LYS 43 HA -0.10 0.12 0.82 -0.75 4.32 4.41 3irbB1 LYS 43 HB2 -0.11 0.05 -0.07 -0.04 1.87 1.70 3irbB1 LYS 43 HB3 -0.07 -0.10 -0.09 -0.04 1.79 1.49 3irbB1 LYS 43 HG2 -0.09 -0.02 -0.07 -0.04 1.46 1.24 3irbB1 LYS 43 HG3 -0.14 0.25 -0.47 -0.04 1.46 1.06 3irbB1 LYS 43 HD2 -0.07 -0.00 -0.06 -0.04 1.69 1.51 3irbB1 LYS 43 HD3 -0.05 -0.10 -0.06 -0.04 1.68 1.43 3irbB1 LYS 43 HE2 -0.07 0.13 -0.03 -0.04 2.99 2.98 3irbB1 LYS 43 HE3 -0.05 -0.05 -0.03 -0.04 2.99 2.83 3irbB1 ILE 44 H 0.01 0.21 0.11 -0.55 8.25 8.04 3irbB1 ILE 44 HA 0.04 0.19 0.81 -0.75 4.18 4.46 3irbB1 ILE 44 HB -0.08 -0.03 0.10 -0.04 1.89 1.84 3irbB1 ILE 44 HG12 0.27 -0.03 -0.20 -0.04 1.49 1.49 3irbB1 ILE 44 HG13 0.21 -0.00 -0.09 -0.04 1.21 1.28 3irbB1 ILE 44 HG23 0.00 0.00 -0.20 -0.04 0.93 0.69 3irbB1 ILE 44 HD13 0.24 0.05 -0.09 -0.04 0.88 1.04 3irbB1 ILE 45 H 0.08 0.26 0.10 -0.55 8.25 8.14 3irbB1 ILE 45 HA 0.03 0.22 0.96 -0.75 4.18 4.64 3irbB1 ILE 45 HB 0.05 -0.02 0.08 -0.04 1.89 1.96 3irbB1 ILE 45 HG12 -0.07 -0.04 -0.20 -0.04 1.49 1.14 3irbB1 ILE 45 HG13 -0.06 0.10 -0.07 -0.04 1.21 1.13 3irbB1 ILE 45 HG23 0.06 -0.00 -0.20 -0.04 0.93 0.74 3irbB1 ILE 45 HD13 -0.02 0.00 -0.26 -0.04 0.88 0.57 3irbB1 GLY 46 H 0.05 0.69 0.33 -0.55 8.43 8.96 3irbB1 GLY 46 HA2 0.09 0.13 0.88 -0.51 4.01 4.60 3irbB1 GLY 46 HA3 0.04 0.06 0.31 -0.51 4.01 3.90 3irbB1 SER 47 H 0.14 0.49 0.36 -0.55 8.46 8.91 3irbB1 SER 47 HA 0.06 0.28 1.02 -0.75 4.49 5.09 3irbB1 SER 47 HB2 -0.03 -0.00 0.01 -0.04 3.95 3.88 3irbB1 SER 47 HB3 0.18 -0.02 -0.04 -0.04 3.93 4.01 3irbB1 LYS 48 H -0.04 0.66 0.26 -0.55 8.42 8.74 3irbB1 LYS 48 HA 0.01 0.32 1.09 -0.75 4.32 4.99 3irbB1 LYS 48 HB2 -0.02 -0.02 -0.18 -0.04 1.87 1.61 3irbB1 LYS 48 HB3 -0.04 -0.04 0.01 -0.04 1.79 1.69 3irbB1 LYS 48 HG2 -0.03 -0.04 -0.44 -0.04 1.46 0.90 3irbB1 LYS 48 HG3 -0.04 0.14 -0.27 -0.04 1.46 1.24 3irbB1 LYS 48 HD2 -0.03 -0.02 -0.12 -0.04 1.69 1.47 3irbB1 LYS 48 HD3 -0.03 -0.05 -0.12 -0.04 1.68 1.44 3irbB1 LYS 48 HE2 -0.03 -0.03 -0.07 -0.04 2.99 2.82 3irbB1 LYS 48 HE3 -0.05 0.23 -0.02 -0.04 2.99 3.12 3irbB1 CYS 49 H 0.07 0.65 0.19 -0.55 8.50 8.86 3irbB1 CYS 49 HA 0.02 0.04 0.57 -0.75 4.58 4.46 3irbB1 CYS 49 HB2 0.22 0.08 0.13 -0.04 2.97 3.36 3irbB1 CYS 49 HB3 0.07 -0.07 0.22 -0.04 2.97 3.14 3irbB1 SER 50 H -0.03 0.17 0.26 -0.55 8.46 8.33 3irbB1 SER 50 HA -0.02 0.17 0.55 -0.75 4.49 4.44 3irbB1 SER 50 HB2 -0.02 0.06 0.12 -0.04 3.95 4.07 3irbB1 SER 50 HB3 -0.04 0.01 0.16 -0.04 3.93 4.02 3irbB1 LYS 51 H 0.00 -0.11 -0.25 -0.55 8.42 7.51 3irbB1 LYS 51 HA 0.00 0.26 0.69 -0.75 4.32 4.52 3irbB1 LYS 51 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 3irbB1 LYS 51 HB3 0.02 -0.15 0.10 -0.04 1.79 1.73 3irbB1 LYS 51 HG2 0.03 0.02 -0.17 -0.04 1.46 1.30 3irbB1 LYS 51 HG3 0.02 0.06 0.03 -0.04 1.46 1.53 3irbB1 LYS 51 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 3irbB1 LYS 51 HD3 0.04 -0.07 -0.01 -0.04 1.68 1.61 3irbB1 LYS 51 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 3irbB1 LYS 51 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 3irbB1 CYS 52 H 0.02 -0.11 0.03 -0.55 8.50 7.89 3irbB1 CYS 52 HA -0.01 0.32 0.86 -0.75 4.58 4.99 3irbB1 CYS 52 HB2 -0.03 0.09 0.11 -0.04 2.97 3.10 3irbB1 CYS 52 HB3 0.02 0.01 0.00 -0.04 2.97 2.96 3irbB1 GLY 53 H -0.01 0.18 -0.09 -0.55 8.43 7.96 3irbB1 GLY 53 HA2 -0.04 0.14 0.27 -0.51 4.01 3.87 3irbB1 GLY 53 HA3 -0.04 0.12 0.39 -0.51 4.01 3.96 3irbB1 ARG 54 H -0.09 -0.10 -0.37 -0.55 8.46 7.35 3irbB1 ARG 54 HA -0.22 0.17 0.56 -0.75 4.34 4.09 3irbB1 ARG 54 HB2 -0.22 -0.19 0.07 -0.04 1.90 1.52 3irbB1 ARG 54 HB3 -0.76 0.07 -0.04 -0.04 1.80 1.03 3irbB1 ARG 54 HG2 -0.27 0.09 0.02 -0.04 1.67 1.47 3irbB1 ARG 54 HG3 -0.20 0.05 -0.04 -0.04 1.67 1.44 3irbB1 ARG 54 HD2 -0.33 -0.16 -0.01 -0.04 3.22 2.69 3irbB1 ARG 54 HD3 -0.44 0.02 -0.02 -0.04 3.22 2.74 3irbB1 ILE 55 H -0.30 0.25 0.29 -0.55 8.25 7.94 3irbB1 ILE 55 HA -0.15 0.30 1.01 -0.75 4.18 4.58 3irbB1 ILE 55 HB -0.12 0.06 0.18 -0.04 1.89 1.96 3irbB1 ILE 55 HG12 -0.06 -0.05 -0.15 -0.04 1.49 1.19 3irbB1 ILE 55 HG13 -0.11 0.10 -0.08 -0.04 1.21 1.08 3irbB1 ILE 55 HG23 -0.05 -0.01 -0.22 -0.04 0.93 0.61 3irbB1 ILE 55 HD13 -0.05 0.01 -0.06 -0.04 0.88 0.74 3irbB1 PHE 56 H 0.09 0.56 0.35 -0.55 8.34 8.79 3irbB1 PHE 56 HA 0.01 0.27 0.92 -0.75 4.62 5.06 3irbB1 PHE 56 HB2 -0.00 -0.13 0.10 -0.04 3.15 3.08 3irbB1 PHE 56 HB3 -0.00 0.15 -0.07 -0.04 3.06 3.10 3irbB1 PHE 56 HD2 0.01 0.11 -0.08 -0.04 7.28 7.27 3irbB1 PHE 56 HE2 0.06 -0.03 -0.05 -0.04 7.38 7.33 3irbB1 PHE 56 HZ 0.07 -0.13 -0.01 -0.04 7.32 7.22 3irbB1 VAL 57 H 0.11 0.69 0.21 -0.55 8.24 8.70 3irbB1 VAL 57 HA -0.01 -0.04 0.49 -0.75 4.13 3.81 3irbB1 VAL 57 HB -0.01 -0.06 -0.29 -0.04 2.12 1.72 3irbB1 VAL 57 HG13 0.17 0.05 -0.30 -0.04 0.97 0.85 3irbB1 VAL 57 HG23 0.03 0.01 -0.18 -0.04 0.95 0.76 3irbB1 PRO 58 HA -0.43 0.07 0.36 -0.51 4.44 3.94 3irbB1 PRO 58 HB2 -0.51 0.11 -0.07 -0.04 2.28 1.77 3irbB1 PRO 58 HB3 -2.05 0.00 0.13 -0.04 2.02 0.06 3irbB1 PRO 58 HG2 -0.43 0.04 0.09 -0.04 2.03 1.69 3irbB1 PRO 58 HG3 -0.76 -0.01 0.07 -0.04 2.03 1.29 3irbB1 PRO 58 HD2 -0.12 0.05 0.41 -0.04 3.68 3.99 3irbB1 PRO 58 HD3 -0.09 0.27 0.02 -0.04 3.65 3.80 3irbB1 ALA 59 H -0.04 0.33 0.23 -0.55 8.40 8.37 3irbB1 ALA 59 HA 0.11 -0.04 0.36 -0.75 4.34 4.02 3irbB1 ALA 59 HB3 0.19 0.04 -0.19 -0.04 1.41 1.42 3irbB1 ARG 60 H 0.09 0.14 0.15 -0.55 8.46 8.29 3irbB1 ARG 60 HA 0.04 0.14 0.68 -0.75 4.34 4.45 3irbB1 ARG 60 HB2 -0.06 -0.14 0.09 -0.04 1.90 1.75 3irbB1 ARG 60 HB3 -0.04 0.16 -0.01 -0.04 1.80 1.87 3irbB1 ARG 60 HG2 -0.02 -0.02 -0.03 -0.04 1.67 1.56 3irbB1 ARG 60 HG3 -0.33 0.02 -0.05 -0.04 1.67 1.27 3irbB1 ARG 60 HD2 -0.43 -0.10 -0.04 -0.04 3.22 2.60 3irbB1 ARG 60 HD3 -0.20 -0.01 -0.02 -0.04 3.22 2.95 3irbB1 SER 61 H 0.06 0.19 0.14 -0.55 8.46 8.30 3irbB1 SER 61 HA -0.02 0.24 0.63 -0.75 4.49 4.59 3irbB1 SER 61 HB2 -0.02 0.04 0.15 -0.04 3.95 4.09 3irbB1 SER 61 HB3 0.07 -0.08 0.10 -0.04 3.93 3.98 3irbB1 TYR 62 H 0.05 0.13 -0.09 -0.55 8.29 7.83 3irbB1 TYR 62 HA -0.07 0.26 0.85 -0.75 4.56 4.85 3irbB1 TYR 62 HB2 -0.07 -0.04 -0.05 -0.04 3.06 2.86 3irbB1 TYR 62 HB3 -0.09 0.07 -0.21 -0.04 2.98 2.71 3irbB1 TYR 62 HD2 0.01 -0.07 -0.39 -0.04 7.15 6.66 3irbB1 TYR 62 HE2 0.03 0.04 -0.10 -0.04 6.85 6.78 3irbB1 CYS 63 H -0.05 0.57 0.18 -0.55 8.50 8.65 3irbB1 CYS 63 HA -0.50 0.16 0.67 -0.75 4.58 4.15 3irbB1 CYS 63 HB2 0.04 0.08 0.10 -0.04 2.97 3.15 3irbB1 CYS 63 HB3 -0.03 -0.10 0.22 -0.04 2.97 3.03 3irbB1 GLU 64 H -0.57 0.21 0.13 -0.55 8.60 7.83 3irbB1 GLU 64 HA -0.78 0.19 0.48 -0.75 4.29 3.43 3irbB1 GLU 64 HB2 -0.22 -0.01 0.07 -0.04 2.09 1.88 3irbB1 GLU 64 HB3 -0.24 0.06 0.13 -0.04 1.99 1.89 3irbB1 GLU 64 HG2 -0.20 0.04 -0.07 -0.04 2.34 2.07 3irbB1 GLU 64 HG3 -0.35 0.02 -0.16 -0.04 2.34 1.81 3irbB1 HIS 65 H -0.00 -0.17 -0.28 -0.55 8.41 7.42 3irbB1 HIS 65 HA -0.08 0.29 0.82 -0.75 4.63 4.91 3irbB1 HIS 65 HB2 0.05 -0.15 0.07 -0.04 3.26 3.20 3irbB1 HIS 65 HB3 0.03 0.08 -0.01 -0.04 3.20 3.25 3irbB1 HIS 65 HD2 0.28 -0.15 -0.14 -0.04 6.97 6.92 3irbB1 HIS 65 HE1 0.05 0.03 -0.02 -0.04 7.75 7.77 3irbB1 CYS 66 H 0.00 -0.12 -0.00 -0.55 8.50 7.83 3irbB1 CYS 66 HA 0.12 0.25 0.61 -0.75 4.58 4.81 3irbB1 CYS 66 HB2 0.04 -0.14 0.10 -0.04 2.97 2.93 3irbB1 CYS 66 HB3 0.07 0.09 0.03 -0.04 2.97 3.12 3irbB1 PHE 67 H -0.38 0.24 -0.10 -0.55 8.34 7.54 3irbB1 PHE 67 HA 0.13 0.14 0.29 -0.75 4.62 4.43 3irbB1 PHE 67 HB2 0.04 0.17 -0.00 -0.04 3.15 3.31 3irbB1 PHE 67 HB3 0.03 -0.03 0.17 -0.04 3.06 3.19 3irbB1 PHE 67 HD2 -0.02 0.03 -0.25 -0.04 7.28 7.00 3irbB1 PHE 67 HE2 -0.05 0.01 -0.09 -0.04 7.38 7.21 3irbB1 PHE 67 HZ -0.06 0.02 -0.03 -0.04 7.32 7.20 3irbB1 VAL 68 H 0.08 -0.10 -0.10 -0.55 8.24 7.57 3irbB1 VAL 68 HA 0.15 0.26 0.90 -0.75 4.13 4.69 3irbB1 VAL 68 HB 0.00 0.03 0.13 -0.04 2.12 2.25 3irbB1 VAL 68 HG13 0.08 0.05 -0.16 -0.04 0.97 0.90 3irbB1 VAL 68 HG23 0.00 -0.02 -0.07 -0.04 0.95 0.83 3irbB1 LYS 69 H -0.16 0.14 0.16 -0.55 8.42 8.00 3irbB1 LYS 69 HA -0.91 0.26 0.68 -0.75 4.32 3.59 3irbB1 LYS 69 HB2 -0.19 -0.06 0.14 -0.04 1.87 1.72 3irbB1 LYS 69 HB3 -0.28 0.07 0.05 -0.04 1.79 1.59 3irbB1 ILE 70 H -0.29 0.82 0.28 -0.55 8.25 8.50 3irbB1 ILE 70 HA -0.13 0.04 0.83 -0.75 4.18 4.17 3irbB1 ILE 70 HB -0.11 0.18 -0.05 -0.04 1.89 1.86 3irbB1 ILE 70 HG12 -0.02 -0.11 -0.17 -0.04 1.49 1.15 3irbB1 ILE 70 HG13 -0.11 0.01 -0.37 -0.04 1.21 0.71 3irbB1 ILE 70 HG23 -0.12 0.02 -0.22 -0.04 0.93 0.56 3irbB1 ILE 70 HD13 0.02 -0.00 -0.39 -0.04 0.88 0.47 3irbB1 GLU 71 H -0.17 0.07 0.19 -0.55 8.60 8.13 3irbB1 GLU 71 HA -0.23 0.00 0.78 -0.75 4.29 4.09 3irbB1 GLU 71 HB2 -0.10 0.00 0.07 -0.04 2.09 2.02 3irbB1 GLU 71 HB3 -0.11 0.00 -0.12 -0.04 1.99 1.72 3irbB1 GLU 71 HG2 -0.11 0.02 -0.29 -0.04 2.34 1.93 3irbB1 GLU 71 HG3 -0.07 0.00 -0.04 -0.04 2.34 2.19 3irbB1 ASN 72 H -0.27 0.05 0.12 -0.55 8.53 7.88 3irbB1 ASN 72 HA -0.20 0.18 0.65 -0.75 4.76 4.63 3irbB1 ASN 72 HB2 -0.11 -0.04 0.07 -0.04 2.88 2.77 3irbB1 ASN 72 HB3 -0.11 0.11 0.28 -0.04 2.79 3.02 3irbB1 ASN 72 HD21 -0.03 0.03 -0.08 -0.04 7.03 6.90 3irbB1 ASN 72 HD22 -0.05 0.02 -0.05 -0.04 7.74 7.62 3irbB1 TYR 73 H -0.10 0.22 0.22 -0.55 8.29 8.07 3irbB1 TYR 73 HA 0.01 0.24 0.89 -0.75 4.56 4.95 3irbB1 TYR 73 HB2 0.00 -0.02 0.11 -0.04 3.06 3.11 3irbB1 TYR 73 HB3 0.01 0.06 0.02 -0.04 2.98 3.02 3irbB1 TYR 73 HD2 0.01 0.08 -0.04 -0.04 7.15 7.15 3irbB1 TYR 73 HE2 0.01 -0.03 -0.15 -0.04 6.85 6.64 3irbB1 VAL 74 H 0.12 0.65 0.18 -0.55 8.24 8.64 3irbB1 VAL 74 HA 0.04 0.18 0.85 -0.75 4.13 4.44 3irbB1 VAL 74 HB -0.00 0.07 -0.06 -0.04 2.12 2.09 3irbB1 VAL 74 HG13 -0.01 0.01 -0.35 -0.04 0.97 0.59 3irbB1 VAL 74 HG23 0.00 -0.02 -0.33 -0.04 0.95 0.57 3irbB1 GLU 75 H 0.00 0.15 0.11 -0.55 8.60 8.32 3irbB1 GLU 75 HA -0.01 0.00 0.85 -0.75 4.29 4.38 3irbB1 GLU 75 HB2 -0.01 0.00 0.06 -0.04 2.09 2.10 3irbB1 GLU 75 HB3 -0.02 0.00 0.10 -0.04 1.99 2.03 3irbB1 GLU 75 HG2 -0.03 0.17 -0.16 -0.04 2.34 2.28 3irbB1 GLU 75 HG3 -0.03 -0.04 0.07 -0.04 2.34 2.30 3irbB1 ILE 76 H -0.08 0.84 0.37 -0.55 8.25 8.83 3irbB1 ILE 76 HA -0.12 0.09 0.59 -0.75 4.18 3.99 3irbB1 ILE 76 HB -0.32 0.04 -0.02 -0.04 1.89 1.55 3irbB1 ILE 76 HG12 -0.19 0.05 -0.18 -0.04 1.49 1.13 3irbB1 ILE 76 HG13 -0.10 -0.06 -0.29 -0.04 1.21 0.72 3irbB1 ILE 76 HG23 -0.93 -0.00 -0.29 -0.04 0.93 -0.34 3irbB1 ILE 76 HD13 -0.12 -0.00 -0.34 -0.04 0.88 0.38 3irbB1 ASN 77 H -0.06 0.20 0.07 -0.55 8.53 8.19 3irbB1 ASN 77 HA 0.01 0.10 0.56 -0.75 4.76 4.68 3irbB1 ASN 77 HB2 0.02 0.07 0.11 -0.04 2.88 3.05 3irbB1 ASN 77 HB3 0.08 0.03 0.19 -0.04 2.79 3.05 3irbB1 ASN 77 HD21 0.04 0.03 -0.03 -0.04 7.03 7.03 3irbB1 ASN 77 HD22 0.04 0.05 0.00 -0.04 7.74 7.79 3irbB1 LYS 78 H 0.06 0.33 0.26 -0.55 8.42 8.50 3irbB1 LYS 78 HA 0.32 0.06 0.29 -0.75 4.32 4.24 3irbB1 LYS 78 HB2 0.25 0.01 0.09 -0.04 1.87 2.18 3irbB1 LYS 78 HB3 0.19 0.01 0.10 -0.04 1.79 2.05 3irbB1 LYS 78 HG2 0.09 -0.04 0.16 -0.04 1.46 1.63 3irbB1 LYS 78 HG3 0.14 -0.01 -0.05 -0.04 1.46 1.50 3irbB1 LYS 78 HD2 0.33 -0.01 0.00 -0.04 1.69 1.97 3irbB1 LYS 78 HD3 0.17 0.04 0.03 -0.04 1.68 1.88 3irbB1 LYS 78 HE2 0.00 -0.03 0.10 -0.04 2.99 3.02 3irbB1 LYS 78 HE3 0.05 -0.08 0.04 -0.04 2.99 2.96 3irbB1 ASP 79 H 0.11 0.04 -0.36 -0.55 8.40 7.64 3irbB1 ASP 79 HA 0.09 0.16 0.57 -0.75 4.63 4.69 3irbB1 ASP 79 HB2 0.06 -0.01 0.02 -0.04 2.71 2.74 3irbB1 ASP 79 HB3 0.05 0.03 0.14 -0.04 2.70 2.88 3irbB1 GLU 80 H 0.22 0.45 -0.33 -0.55 8.60 8.39 3irbB1 GLU 80 HA 0.10 0.20 0.90 -0.75 4.29 4.73 3irbB1 GLU 80 HB2 0.25 0.09 0.12 -0.04 2.09 2.51 3irbB1 GLU 80 HB3 0.16 -0.03 0.22 -0.04 1.99 2.29 3irbB1 GLU 80 HG2 0.08 0.05 -0.09 -0.04 2.34 2.34 3irbB1 GLU 80 HG3 0.10 -0.11 -0.10 -0.04 2.34 2.19 3irbB1 ALA 81 H 0.11 0.21 -0.18 -0.55 8.40 7.99 3irbB1 ALA 81 HA -0.66 0.23 0.53 -0.75 4.34 3.69 3irbB1 ALA 81 HB3 -0.21 0.05 0.07 -0.04 1.41 1.27 3irbB1 TYR 82 H -0.54 0.59 0.40 -0.55 8.29 8.18 3irbB1 TYR 82 HA -0.11 0.16 0.74 -0.75 4.56 4.59 3irbB1 TYR 82 HB2 -0.07 0.04 -0.23 -0.04 3.06 2.76 3irbB1 TYR 82 HB3 -0.07 0.06 -0.23 -0.04 2.98 2.69 3irbB1 TYR 82 HD2 -0.07 0.15 -0.33 -0.04 7.15 6.86 3irbB1 TYR 82 HE2 -0.02 -0.04 -0.31 -0.04 6.85 6.44 3irbB1 VAL 83 H 0.09 0.56 0.07 -0.55 8.24 8.40 3irbB1 VAL 83 HA -0.12 0.10 0.58 -0.75 4.13 3.94 3irbB1 VAL 83 HB 0.02 0.07 0.16 -0.04 2.12 2.32 3irbB1 VAL 83 HG13 0.06 -0.02 -0.36 -0.04 0.97 0.60 3irbB1 VAL 83 HG23 -0.12 0.02 -0.19 -0.04 0.95 0.62 3irbB1 ASP 84 H -0.14 0.66 0.45 -0.55 8.40 8.83 3irbB1 ASP 84 HA 0.18 0.06 0.60 -0.75 4.63 4.72 3irbB1 ASP 84 HB2 -0.16 -0.03 -0.01 -0.04 2.71 2.47 3irbB1 ASP 84 HB3 -0.11 0.16 0.05 -0.04 2.70 2.77 3irbB1 SER 85 H 0.02 0.37 0.25 -0.55 8.46 8.55 3irbB1 SER 85 HA 0.01 0.10 0.43 -0.75 4.49 4.27 3irbB1 SER 85 HB2 -0.05 0.00 0.06 -0.04 3.95 3.93 3irbB1 SER 85 HB3 -0.01 0.16 0.01 -0.04 3.93 4.05 3irbB1 TYR 86 H -0.27 0.32 0.16 -0.55 8.29 7.95 3irbB1 TYR 86 HA -0.10 0.19 0.60 -0.75 4.56 4.50 3irbB1 TYR 86 HB2 0.01 0.07 -0.12 -0.04 3.06 2.98 3irbB1 TYR 86 HB3 -0.05 0.03 -0.19 -0.04 2.98 2.73 3irbB1 TYR 86 HD2 0.06 -0.02 -0.53 -0.04 7.15 6.62 3irbB1 TYR 86 HE2 0.09 -0.08 -0.19 -0.04 6.85 6.63 3irbB1 THR 87 H -0.06 0.71 0.33 -0.55 8.28 8.72 3irbB1 THR 87 HA -0.05 0.13 0.84 -0.75 4.39 4.56 3irbB1 THR 87 HB -0.29 -0.03 0.15 -0.04 4.32 4.11 3irbB1 THR 87 HG23 0.06 0.01 -0.12 -0.04 1.22 1.13 3irbB1 ILE 88 H -0.03 0.17 0.13 -0.55 8.25 7.97 3irbB1 ILE 88 HA -0.35 0.29 1.00 -0.75 4.18 4.37 3irbB1 ILE 88 HB -0.34 -0.04 0.09 -0.04 1.89 1.56 3irbB1 ILE 88 HG12 -0.25 0.05 -0.13 -0.04 1.49 1.12 3irbB1 ILE 88 HG13 0.23 -0.07 -0.14 -0.04 1.21 1.19 3irbB1 ILE 88 HG23 -0.99 0.01 -0.20 -0.04 0.93 -0.30 3irbB1 ILE 88 HD13 0.18 0.01 -0.05 -0.04 0.88 0.98 3irbB1 ILE 89 H -0.34 0.82 0.33 -0.55 8.25 8.51 3irbB1 ILE 89 HA -0.07 0.15 0.90 -0.75 4.18 4.40 3irbB1 ILE 89 HB -0.09 -0.04 0.14 -0.04 1.89 1.86 3irbB1 ILE 89 HG12 0.12 0.02 -0.24 -0.04 1.49 1.36 3irbB1 ILE 89 HG13 -0.10 -0.01 -0.34 -0.04 1.21 0.72 3irbB1 ILE 89 HG23 0.05 0.02 -0.06 -0.04 0.93 0.91 3irbB1 ILE 89 HD13 0.04 -0.03 -0.24 -0.04 0.88 0.62 3irbB1 TYR 90 H 0.11 0.18 0.20 -0.55 8.29 8.24 3irbB1 TYR 90 HA -0.04 0.19 0.82 -0.75 4.56 4.77 3irbB1 TYR 90 HB2 -0.00 0.02 0.06 -0.04 3.06 3.11 3irbB1 TYR 90 HB3 -0.01 0.01 0.09 -0.04 2.98 3.02 3irbB1 TYR 90 HD2 -0.02 0.03 0.01 -0.04 7.15 7.14 3irbB1 TYR 90 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.81 3irbB1 ASN 91 H 0.09 0.13 0.13 -0.55 8.53 8.33 3irbB1 ASN 91 HA 0.06 0.19 0.98 -0.75 4.76 5.23 3irbB1 ASN 91 HB2 0.07 -0.01 0.05 -0.04 2.88 2.95 3irbB1 ASN 91 HB3 0.05 0.05 -0.13 -0.04 2.79 2.71 3irbB1 ASN 91 HD21 0.08 0.05 -0.10 -0.04 7.03 7.01 3irbB1 ASN 91 HD22 0.14 -0.10 -0.02 -0.04 7.74 7.71 3irbB1 ASP 92 H 0.03 0.68 0.19 -0.55 8.40 8.75 3irbB1 ASP 92 HA 0.02 0.15 0.75 -0.75 4.63 4.80 3irbB1 ASP 92 HB2 0.01 -0.08 0.20 -0.04 2.71 2.80 3irbB1 ASP 92 HB3 0.01 0.11 0.08 -0.04 2.70 2.85 3irbB1 ASP 93 H 0.02 0.18 0.18 -0.55 8.40 8.24 3irbB1 ASP 93 HA 0.03 0.21 0.58 -0.75 4.63 4.69 3irbB1 ASP 93 HB2 0.02 0.04 0.16 -0.04 2.71 2.88 3irbB1 ASP 93 HB3 0.03 0.10 0.18 -0.04 2.70 2.96 3irbB1 GLU 94 H 0.01 -0.00 -0.24 -0.55 8.60 7.82 3irbB1 GLU 94 HA 0.01 0.26 0.87 -0.75 4.29 4.67 3irbB1 GLU 94 HB2 0.01 -0.08 -0.01 -0.04 2.09 1.97 3irbB1 GLU 94 HB3 0.01 0.07 0.14 -0.04 1.99 2.17 3irbB1 GLU 94 HG2 0.01 0.08 0.00 -0.04 2.34 2.39 3irbB1 GLU 94 HG3 0.01 -0.11 -0.02 -0.04 2.34 2.17 3irbB1 GLY 95 H 0.02 0.39 -0.34 -0.55 8.43 7.96 3irbB1 GLY 95 HA2 0.03 0.07 0.25 -0.51 4.01 3.85 3irbB1 GLY 95 HA3 0.02 0.13 0.39 -0.51 4.01 4.03 3irbB1 ASN 96 H 0.02 -0.10 -0.36 -0.55 8.53 7.55 3irbB1 ASN 96 HA 0.01 0.14 0.58 -0.75 4.76 4.74 3irbB1 ASN 96 HB2 0.01 -0.13 -0.00 -0.04 2.88 2.71 3irbB1 ASN 96 HB3 0.01 0.12 0.02 -0.04 2.79 2.90 3irbB1 ASN 96 HD21 0.01 0.05 -0.03 -0.04 7.03 7.02 3irbB1 ASN 96 HD22 0.01 -0.06 -0.02 -0.04 7.74 7.62 3irbB1 LYS 97 H 0.02 0.12 0.17 -0.55 8.42 8.17 3irbB1 LYS 97 HA 0.05 0.12 0.57 -0.75 4.32 4.30 3irbB1 LYS 97 HB2 0.02 -0.07 0.09 -0.04 1.87 1.87 3irbB1 LYS 97 HB3 0.03 0.16 -0.00 -0.04 1.79 1.94 3irbB1 LYS 97 HG2 0.02 -0.03 0.08 -0.04 1.46 1.49 3irbB1 LYS 97 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 3irbB1 LYS 97 HD2 0.02 0.06 0.03 -0.04 1.69 1.77 3irbB1 LYS 97 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.65 3irbB1 LEU 98 H 0.05 0.81 0.38 -0.55 8.37 9.06 3irbB1 LEU 98 HA 0.01 0.01 0.65 -0.75 4.35 4.27 3irbB1 LEU 98 HB2 0.01 0.09 -0.16 -0.04 1.64 1.54 3irbB1 LEU 98 HB3 -0.01 -0.03 -0.26 -0.04 1.64 1.30 3irbB1 LEU 98 HG 0.02 -0.10 -0.34 -0.04 1.64 1.17 3irbB1 LEU 98 HD13 -0.03 0.04 -0.30 -0.04 0.93 0.60 3irbB1 LEU 98 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 3irbB1 ALA 99 H 0.01 0.10 0.13 -0.55 8.40 8.09 3irbB1 ALA 99 HA 0.01 0.10 0.50 -0.75 4.34 4.20 3irbB1 ALA 99 HB3 0.00 -0.00 0.09 -0.04 1.41 1.46 3irbB1 GLN 100 H -0.00 0.02 -0.18 -0.55 8.47 7.77 3irbB1 GLN 100 HA 0.00 0.25 0.88 -0.75 4.36 4.73 3irbB1 GLN 100 HB2 0.00 -0.01 -0.05 -0.04 2.15 2.05 3irbB1 GLN 100 HB3 -0.01 -0.09 0.11 -0.04 2.02 1.99 3irbB1 GLN 100 HG2 0.00 -0.08 0.01 -0.04 2.40 2.29 3irbB1 GLN 100 HG3 -0.01 0.14 -0.17 -0.04 2.39 2.31 3irbB1 GLN 100 HE21 0.10 -0.08 0.05 -0.04 6.97 6.99 3irbB1 GLN 100 HE22 0.05 0.41 0.01 -0.04 7.69 8.11 3irbB1 PRO 101 HA -0.14 0.08 0.53 -0.51 4.44 4.40 3irbB1 PRO 101 HB2 -0.38 -0.03 -0.00 -0.04 2.28 1.83 3irbB1 PRO 101 HB3 -0.48 0.05 0.03 -0.04 2.02 1.59 3irbB1 PRO 101 HG2 0.06 -0.00 0.04 -0.04 2.03 2.09 3irbB1 PRO 101 HG3 0.09 0.08 0.04 -0.04 2.03 2.20 3irbB1 PRO 101 HD2 -0.00 0.06 0.17 -0.04 3.68 3.86 3irbB1 PRO 101 HD3 0.02 0.29 -0.24 -0.04 3.65 3.68 3irbB1 VAL 102 H -0.25 0.51 0.37 -0.55 8.24 8.32 3irbB1 VAL 102 HA -0.08 0.16 0.81 -0.75 4.13 4.27 3irbB1 VAL 102 HB -0.07 -0.05 0.14 -0.04 2.12 2.10 3irbB1 VAL 102 HG13 0.07 -0.02 -0.12 -0.04 0.97 0.87 3irbB1 VAL 102 HG23 -0.05 0.02 -0.02 -0.04 0.95 0.87 3irbB1 TYR 103 H 0.13 0.29 0.28 -0.55 8.29 8.43 3irbB1 TYR 103 HA -0.11 0.30 1.12 -0.75 4.56 5.12 3irbB1 TYR 103 HB2 -0.12 0.11 0.21 -0.04 3.06 3.22 3irbB1 TYR 103 HB3 -0.16 -0.03 -0.14 -0.04 2.98 2.61 3irbB1 TYR 103 HD2 -0.19 0.05 -0.06 -0.04 7.15 6.92 3irbB1 TYR 103 HE2 -0.15 0.03 -0.05 -0.04 6.85 6.64 3irbB1 ILE 104 H -0.18 0.61 0.31 -0.55 8.25 8.44 3irbB1 ILE 104 HA -0.36 0.25 1.03 -0.75 4.18 4.35 3irbB1 ILE 104 HB -0.87 -0.07 0.19 -0.04 1.89 1.10 3irbB1 ILE 104 HG12 -0.43 -0.03 -0.11 -0.04 1.49 0.88 3irbB1 ILE 104 HG13 -1.43 -0.02 -0.05 -0.04 1.21 -0.32 3irbB1 ILE 104 HG23 -1.05 0.01 -0.08 -0.04 0.93 -0.23 3irbB1 ILE 104 HD13 -0.32 0.02 -0.09 -0.04 0.88 0.45 3irbB1 ALA 105 H -0.23 0.77 0.31 -0.55 8.40 8.70 3irbB1 ALA 105 HA -0.04 0.19 1.07 -0.75 4.34 4.81 3irbB1 ALA 105 HB3 -0.09 -0.01 -0.16 -0.04 1.41 1.11 3irbB1 LEU 106 H -0.05 0.54 0.21 -0.55 8.37 8.53 3irbB1 LEU 106 HA -0.08 0.30 0.77 -0.75 4.35 4.59 3irbB1 LEU 106 HB2 -0.03 0.00 -0.05 -0.04 1.64 1.53 3irbB1 LEU 106 HB3 -0.04 -0.10 0.10 -0.04 1.64 1.55 3irbB1 LEU 106 HG -0.06 0.07 -0.35 -0.04 1.64 1.25 3irbB1 LEU 106 HD13 0.02 0.02 -0.35 -0.04 0.93 0.57 3irbB1 LEU 106 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.68 3irbB1 ILE 107 H -0.12 0.74 0.17 -0.55 8.25 8.48 3irbB1 ILE 107 HA -0.31 0.22 1.15 -0.75 4.18 4.48 3irbB1 ILE 107 HB -0.39 0.07 0.02 -0.04 1.89 1.54 3irbB1 ILE 107 HG12 -0.11 0.10 -0.04 -0.04 1.49 1.40 3irbB1 ILE 107 HG13 -0.17 -0.09 -0.06 -0.04 1.21 0.85 3irbB1 ILE 107 HG23 -0.17 -0.02 -0.30 -0.04 0.93 0.40 3irbB1 ILE 107 HD13 -0.12 -0.00 -0.16 -0.04 0.88 0.56 3irbB1 ARG 108 H -0.80 0.59 0.36 -0.55 8.46 8.06 3irbB1 ARG 108 HA -0.25 0.19 0.82 -0.75 4.34 4.35 3irbB1 ARG 108 HB2 -0.89 -0.05 -0.02 -0.04 1.90 0.90 3irbB1 ARG 108 HB3 -0.19 0.07 0.11 -0.04 1.80 1.75 3irbB1 ARG 108 HG2 -0.08 0.22 -0.00 -0.04 1.67 1.77 3irbB1 ARG 108 HG3 -0.20 -0.14 -0.38 -0.04 1.67 0.91 3irbB1 ARG 108 HD2 -0.00 -0.08 -0.12 -0.04 3.22 2.97 3irbB1 ARG 108 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.07 3irbB1 PHE 109 H 0.10 0.39 0.15 -0.55 8.34 8.43 3irbB1 PHE 109 HA 0.11 0.31 0.72 -0.75 4.62 5.00 3irbB1 PHE 109 HB2 0.02 -0.03 -0.10 -0.04 3.15 3.00 3irbB1 PHE 109 HB3 0.05 0.05 -0.08 -0.04 3.06 3.03 3irbB1 PHE 109 HD2 0.01 0.07 -0.26 -0.04 7.28 7.06 3irbB1 PHE 109 HE2 0.03 0.01 -0.20 -0.04 7.38 7.18 3irbB1 PHE 109 HZ 0.04 -0.00 -0.17 -0.04 7.32 7.14 3irbB1 PRO 110 HA 0.16 -0.01 0.46 -0.51 4.44 4.54 3irbB1 PRO 110 HB2 0.08 0.01 0.06 -0.04 2.28 2.38 3irbB1 PRO 110 HB3 0.04 0.01 0.10 -0.04 2.02 2.13 3irbB1 PRO 110 HG2 0.09 0.02 0.11 -0.04 2.03 2.20 3irbB1 PRO 110 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 3irbB1 PRO 110 HD2 0.24 0.05 0.21 -0.04 3.68 4.13 3irbB1 PRO 110 HD3 0.32 0.34 0.21 -0.04 3.65 4.48 3irbB1 ASN 111 H 0.07 0.12 0.20 -0.55 8.53 8.37 3irbB1 ASN 111 HA 0.00 -0.01 0.32 -0.75 4.76 4.31 3irbB1 ASN 111 HB2 0.02 0.21 -0.08 -0.04 2.88 2.99 3irbB1 ASN 111 HB3 -0.02 -0.02 0.17 -0.04 2.79 2.88 3irbB1 ASN 111 HD21 -0.00 0.01 -0.00 -0.04 7.03 6.99 3irbB1 ASN 111 HD22 -0.00 0.01 0.06 -0.04 7.74 7.77 3irbB1 ILE 112 H 0.08 0.42 -0.22 -0.55 8.25 7.98 3irbB1 ILE 112 HA -0.07 0.11 0.92 -0.75 4.18 4.39 3irbB1 ILE 112 HB 0.16 0.02 -0.04 -0.04 1.89 2.00 3irbB1 ILE 112 HG12 0.08 0.25 -0.46 -0.04 1.49 1.33 3irbB1 ILE 112 HG13 0.01 -0.11 -0.20 -0.04 1.21 0.86 3irbB1 ILE 112 HG23 -0.01 0.01 -0.30 -0.04 0.93 0.60 3irbB1 ILE 112 HD13 -0.04 0.02 -0.16 -0.04 0.88 0.66 3irbB1 GLU 113 H -0.19 0.58 0.34 -0.55 8.60 8.79 3irbB1 GLU 113 HA 0.02 0.06 0.68 -0.75 4.29 4.29 3irbB1 GLU 113 HB2 -0.09 -0.05 0.06 -0.04 2.09 1.97 3irbB1 GLU 113 HB3 0.11 -0.04 0.09 -0.04 1.99 2.11 3irbB1 GLU 113 HG2 -0.55 0.12 0.09 -0.04 2.34 1.96 3irbB1 GLU 113 HG3 -0.35 -0.10 -0.01 -0.04 2.34 1.83 3irbB1 GLY 114 H 0.09 0.04 0.21 -0.55 8.43 8.23 3irbB1 GLY 114 HA2 0.09 -0.04 0.39 -0.51 4.01 3.94 3irbB1 GLY 114 HA3 0.11 0.28 0.69 -0.51 4.01 4.58 3irbB1 GLY 115 H 0.06 0.33 0.27 -0.55 8.43 8.55 3irbB1 GLY 115 HA2 0.08 0.11 0.54 -0.51 4.01 4.24 3irbB1 GLY 115 HA3 0.01 -0.02 0.24 -0.51 4.01 3.73 3irbB1 LEU 116 H 0.02 0.65 0.26 -0.55 8.37 8.76 3irbB1 LEU 116 HA 0.16 0.15 0.92 -0.75 4.35 4.83 3irbB1 LEU 116 HB2 0.08 -0.06 0.06 -0.04 1.64 1.68 3irbB1 LEU 116 HB3 0.17 0.09 -0.04 -0.04 1.64 1.82 3irbB1 LEU 116 HG 0.29 -0.02 -0.26 -0.04 1.64 1.60 3irbB1 LEU 116 HD13 0.40 -0.01 -0.11 -0.04 0.93 1.17 3irbB1 LEU 116 HD23 0.19 0.04 -0.12 -0.04 0.89 0.96 3irbB1 LEU 117 H 0.14 0.15 0.17 -0.55 8.37 8.29 3irbB1 LEU 117 HA -0.09 0.24 0.74 -0.75 4.35 4.49 3irbB1 LEU 117 HB2 0.10 -0.02 0.16 -0.04 1.64 1.83 3irbB1 LEU 117 HB3 -0.08 0.03 0.02 -0.04 1.64 1.57 3irbB1 LEU 117 HG 0.12 -0.02 0.01 -0.04 1.64 1.71 3irbB1 LEU 117 HD13 0.29 0.01 0.01 -0.04 0.93 1.19 3irbB1 LEU 117 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 3irbB1 CYS 118 H -0.24 0.62 0.39 -0.55 8.50 8.72 3irbB1 CYS 118 HA -0.40 0.09 0.40 -0.75 4.58 3.91 3irbB1 CYS 118 HB2 -0.17 0.11 -0.13 -0.04 2.97 2.73 3irbB1 CYS 118 HB3 -0.20 0.00 -0.25 -0.04 2.97 2.48 3irbB1 TYR 119 H -0.10 0.67 0.31 -0.55 8.29 8.61 3irbB1 TYR 119 HA -0.11 0.27 1.06 -0.75 4.56 5.03 3irbB1 TYR 119 HB2 -0.08 0.03 0.22 -0.04 3.06 3.19 3irbB1 TYR 119 HB3 -0.06 0.00 0.08 -0.04 2.98 2.96 3irbB1 TYR 119 HD2 -0.08 0.12 -0.01 -0.04 7.15 7.14 3irbB1 TYR 119 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.80 3irbB1 ALA 120 H 0.06 0.59 0.30 -0.55 8.40 8.81 3irbB1 ALA 120 HA -0.07 0.27 0.98 -0.75 4.34 4.76 3irbB1 ALA 120 HB3 -0.18 -0.02 -0.18 -0.04 1.41 0.99 3irbB1 GLU 121 H -0.10 0.56 0.37 -0.55 8.60 8.88 3irbB1 GLU 121 HA -0.06 0.19 0.78 -0.75 4.29 4.45 3irbB1 GLU 121 HB2 -0.02 -0.03 0.16 -0.04 2.09 2.16 3irbB1 GLU 121 HB3 -0.01 0.04 -0.08 -0.04 1.99 1.90 3irbB1 GLU 121 HG2 -0.05 0.18 0.10 -0.04 2.34 2.54 3irbB1 GLU 121 HG3 -0.05 -0.06 -0.13 -0.04 2.34 2.06 3irbB1 GLY 122 H -0.06 0.21 0.21 -0.55 8.43 8.24 3irbB1 GLY 122 HA2 -0.06 0.03 0.35 -0.51 4.01 3.82 3irbB1 GLY 122 HA3 -0.11 0.31 0.89 -0.51 4.01 4.59 3irbB1 ASN 123 H -0.11 0.46 0.16 -0.55 8.53 8.49 3irbB1 ASN 123 HA -0.12 0.00 0.54 -0.75 4.76 4.43 3irbB1 ASN 123 HB2 -0.08 0.00 0.11 -0.04 2.88 2.87 3irbB1 ASN 123 HB3 -0.06 0.00 0.06 -0.04 2.79 2.74 3irbB1 ASN 123 HD21 -0.03 0.02 0.02 -0.04 7.03 7.00 3irbB1 ASN 123 HD22 -0.04 -0.09 0.04 -0.04 7.74 7.61 3irbB1 VAL 124 H -0.49 0.40 -0.16 -0.55 8.24 7.44 3irbB1 VAL 124 HA -0.39 0.04 0.23 -0.75 4.13 3.26 3irbB1 VAL 124 HB -1.59 0.02 -0.05 -0.04 2.12 0.47 3irbB1 VAL 124 HG13 -0.93 -0.01 -0.35 -0.04 0.97 -0.35 3irbB1 VAL 124 HG23 -0.85 0.04 -0.43 -0.04 0.95 -0.33 3irbB1 LYS 125 H -0.19 0.30 0.17 -0.55 8.42 8.15 3irbB1 LYS 125 HA 0.09 0.09 0.60 -0.75 4.32 4.34 3irbB1 LYS 125 HB2 -0.03 0.01 -0.04 -0.04 1.87 1.77 3irbB1 LYS 125 HB3 0.03 0.05 0.00 -0.04 1.79 1.84 3irbB1 LYS 125 HG2 -0.06 -0.02 -0.76 -0.04 1.46 0.58 3irbB1 LYS 125 HG3 -0.01 -0.02 -0.15 -0.04 1.46 1.24 3irbB1 LYS 125 HD2 0.07 -0.04 0.00 -0.04 1.69 1.69 3irbB1 LYS 125 HD3 0.11 0.08 0.12 -0.04 1.68 1.96 3irbB1 VAL 126 H 0.21 0.11 0.07 -0.55 8.24 8.09 3irbB1 VAL 126 HA 0.15 0.09 0.29 -0.75 4.13 3.91 3irbB1 VAL 126 HB 0.08 0.11 0.01 -0.04 2.12 2.28 3irbB1 VAL 126 HG13 0.10 -0.02 -0.15 -0.04 0.97 0.86 3irbB1 VAL 126 HG23 0.06 -0.01 0.02 -0.04 0.95 0.98 3irbB1 GLY 127 H 0.15 0.90 0.33 -0.55 8.43 9.26 3irbB1 GLY 127 HA2 0.02 -0.00 0.34 -0.51 4.01 3.86 3irbB1 GLY 127 HA3 -0.01 0.07 0.54 -0.51 4.01 4.10 3irbB1 ALA 128 H 0.02 0.41 -0.36 -0.55 8.40 7.93 3irbB1 ALA 128 HA -0.01 0.04 0.48 -0.75 4.34 4.10 3irbB1 ALA 128 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 3irbB1 LYS 129 H -0.01 0.07 0.20 -0.55 8.42 8.13 3irbB1 LYS 129 HA 0.02 0.00 0.64 -0.75 4.32 4.23 3irbB1 LYS 129 HB2 0.00 0.00 0.14 -0.04 1.87 1.97 3irbB1 LYS 129 HB3 -0.01 -0.10 0.16 -0.04 1.79 1.80 3irbB1 ALA 130 H -0.03 0.72 0.13 -0.55 8.40 8.66 3irbB1 ALA 130 HA -0.07 0.25 0.86 -0.75 4.34 4.62 3irbB1 ALA 130 HB3 -0.12 -0.03 -0.27 -0.04 1.41 0.96 3irbB1 LYS 131 H -0.05 0.67 0.30 -0.55 8.42 8.77 3irbB1 LYS 131 HA -0.01 0.18 0.83 -0.75 4.32 4.57 3irbB1 LYS 131 HB2 -0.01 -0.00 0.01 -0.04 1.87 1.83 3irbB1 LYS 131 HB3 -0.03 -0.05 0.13 -0.04 1.79 1.80 3irbB1 ILE 132 H -0.02 0.20 0.13 -0.55 8.25 8.01 3irbB1 ILE 132 HA -0.16 0.09 0.61 -0.75 4.18 3.97 3irbB1 ILE 132 HB -0.24 -0.01 0.10 -0.04 1.89 1.70 3irbB1 ILE 132 HG12 -0.14 -0.00 -0.10 -0.04 1.49 1.21 3irbB1 ILE 132 HG13 -0.04 0.01 -0.03 -0.04 1.21 1.11 3irbB1 ILE 132 HG23 -0.93 -0.01 -0.23 -0.04 0.93 -0.28 3irbB1 ILE 132 HD13 0.07 -0.00 -0.05 -0.04 0.88 0.86 3irbB1 LEU 133 H -0.12 0.63 0.46 -0.55 8.37 8.79 3irbB1 LEU 133 HA -0.02 0.13 0.75 -0.75 4.35 4.45 3irbB1 LEU 133 HB2 -0.05 0.03 -0.01 -0.04 1.64 1.57 3irbB1 LEU 133 HB3 -0.02 -0.03 -0.04 -0.04 1.64 1.51 3irbB1 LEU 133 HG -0.05 0.01 -0.10 -0.04 1.64 1.46 3irbB1 LEU 133 HD13 -0.04 -0.01 -0.22 -0.04 0.93 0.62 3irbB1 LEU 133 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 3irbB1 SER 134 H -0.16 0.33 0.24 -0.55 8.46 8.33 3irbB1 SER 134 HA 0.05 0.14 0.85 -0.75 4.49 4.78 3irbB1 SER 134 HB2 0.01 0.05 0.01 -0.04 3.95 3.98 3irbB1 SER 134 HB3 -0.03 -0.07 0.17 -0.04 3.93 3.96 3irbB1 PHE 135 H 0.29 0.19 0.09 -0.55 8.34 8.35 3irbB1 PHE 135 HA 0.06 0.14 0.80 -0.75 4.62 4.87 3irbB1 PHE 135 HB2 0.02 0.02 0.09 -0.04 3.15 3.24 3irbB1 PHE 135 HB3 0.01 0.11 0.21 -0.04 3.06 3.35 3irbB1 PHE 135 HD2 0.00 0.02 -0.08 -0.04 7.28 7.18 3irbB1 PHE 135 HE2 0.02 -0.01 -0.21 -0.04 7.38 7.14 3irbB1 PHE 135 HZ 0.03 -0.03 -0.08 -0.04 7.32 7.20 3irbB1 GLN 136 H 0.14 -0.02 -0.13 -0.55 8.47 7.91 3irbB1 GLN 136 HA 0.20 0.08 0.62 -0.75 4.36 4.50 3irbB1 GLN 136 HB2 0.12 -0.03 0.06 -0.04 2.15 2.26 3irbB1 GLN 136 HB3 0.11 -0.03 -0.02 -0.04 2.02 2.03 3irbB1 GLN 136 HG2 0.17 0.25 -0.36 -0.04 2.40 2.43 3irbB1 GLN 136 HG3 0.16 -0.04 0.02 -0.04 2.39 2.49 3irbB1 GLN 136 HE21 0.08 -0.04 -0.01 -0.04 6.97 6.96 3irbB1 GLN 136 HE22 0.10 -0.00 0.00 -0.04 7.69 7.75 3irbB1 TRP 137 H 0.40 0.11 0.10 -0.55 7.97 8.03 3irbB1 TRP 137 HA 0.13 -0.02 0.46 -0.75 4.62 4.44 3irbB1 TRP 137 HB2 0.31 0.03 0.09 -0.04 3.23 3.62 3irbB1 TRP 137 HB3 0.14 0.01 0.11 -0.04 3.23 3.44 3irbB1 TRP 137 HD1 0.02 0.04 -0.16 -0.04 7.22 7.09 3irbB1 TRP 137 HE1 0.06 0.04 -0.07 -0.04 10.20 10.19 3irbB1 TRP 137 HE3 0.21 0.04 -0.00 -0.04 7.59 7.80 3irbB1 TRP 137 HZ2 0.13 -0.02 -0.03 -0.04 7.44 7.48 3irbB1 TRP 137 HZ3 0.30 -0.02 0.03 -0.04 7.13 7.40 3irbB1 TRP 137 HH2 0.09 -0.06 0.07 -0.04 7.19 7.25 3irbB1 PRO 138 HA -1.40 -0.04 0.42 -0.51 4.44 2.91 3irbB1 PRO 138 HB2 0.06 0.02 -0.05 -0.04 2.28 2.27 3irbB1 PRO 138 HB3 -0.43 0.02 0.05 -0.04 2.02 1.62 3irbB1 PRO 138 HG2 0.32 -0.02 0.09 -0.04 2.03 2.38 3irbB1 PRO 138 HG3 -0.05 0.11 0.09 -0.04 2.03 2.15 3irbB1 PRO 138 HD2 0.16 0.03 0.18 -0.04 3.68 4.01 3irbB1 PRO 138 HD3 0.17 0.14 0.39 -0.04 3.65 4.32 3irbB1 LEU 139 H -0.71 0.08 0.19 -0.55 8.37 7.37 3irbB1 LEU 139 HA -0.09 0.32 0.32 -0.75 4.35 4.14 3irbB1 LEU 139 HB2 -0.24 -0.06 0.08 -0.04 1.64 1.39 3irbB1 LEU 139 HB3 -0.15 0.03 0.06 -0.04 1.64 1.54 3irbB1 LEU 139 HG -0.17 -0.09 0.06 -0.04 1.64 1.41 3irbB1 LEU 139 HD13 0.17 -0.00 -0.03 -0.04 0.93 1.02 3irbB1 LEU 139 HD23 0.08 0.06 -0.15 -0.04 0.89 0.84 3irbB1 ARG 140 H -0.10 0.32 0.35 -0.55 8.46 8.48 3irbB1 ARG 140 HA -0.00 0.29 1.05 -0.75 4.34 4.93 3irbB1 ARG 140 HB2 -0.04 -0.12 0.15 -0.04 1.90 1.85 3irbB1 ARG 140 HB3 -0.02 0.02 0.00 -0.04 1.80 1.75 3irbB1 ARG 140 HG2 0.03 -0.01 -0.02 -0.04 1.67 1.62 3irbB1 ARG 140 HG3 0.03 0.17 -0.26 -0.04 1.67 1.56 3irbB1 ARG 140 HD2 -0.05 0.01 -0.04 -0.04 3.22 3.09 3irbB1 ARG 140 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.13 3irbB1 VAL 141 H -0.06 0.74 0.41 -0.55 8.24 8.78 3irbB1 VAL 141 HA -0.09 0.17 1.12 -0.75 4.13 4.57 3irbB1 VAL 141 HB -0.10 0.06 -0.17 -0.04 2.12 1.87 3irbB1 VAL 141 HG13 -0.12 -0.01 -0.34 -0.04 0.97 0.46 3irbB1 VAL 141 HG23 -0.12 0.00 -0.26 -0.04 0.95 0.53 3irbB1 LYS 142 H -0.07 0.66 0.33 -0.55 8.42 8.78 3irbB1 LYS 142 HA -0.09 0.21 1.00 -0.75 4.32 4.69 3irbB1 LYS 142 HB2 -0.05 -0.00 -0.05 -0.04 1.87 1.73 3irbB1 LYS 142 HB3 -0.05 -0.01 0.06 -0.04 1.79 1.75 3irbB1 LYS 142 HG2 -0.06 -0.03 -0.37 -0.04 1.46 0.96 3irbB1 LYS 142 HG3 -0.06 0.02 -0.09 -0.04 1.46 1.29 3irbB1 LYS 142 HD2 -0.03 0.01 -0.08 -0.04 1.69 1.55 3irbB1 LYS 142 HD3 -0.03 -0.00 -0.10 -0.04 1.68 1.50 3irbB1 LYS 142 HE2 -0.03 -0.03 -0.11 -0.04 2.99 2.78 3irbB1 LYS 142 HE3 -0.04 -0.01 -0.09 -0.04 2.99 2.81 3irbB1 VAL 143 H -0.12 0.79 0.30 -0.55 8.24 8.66 3irbB1 VAL 143 HA -0.09 0.30 0.91 -0.75 4.13 4.50 3irbB1 VAL 143 HB -0.21 -0.12 -0.25 -0.04 2.12 1.50 3irbB1 VAL 143 HG13 -0.12 0.02 -0.17 -0.04 0.97 0.65 3irbB1 VAL 143 HG23 -0.17 0.00 -0.33 -0.04 0.95 0.42 3irbB1 ASP 144 H -0.05 0.24 0.02 -0.55 8.40 8.06 3irbB1 ASP 144 HA -0.05 0.13 0.61 -0.75 4.63 4.57 3irbB1 ASP 144 HB2 -0.03 0.04 0.09 -0.04 2.71 2.77 3irbB1 ASP 144 HB3 -0.03 0.03 0.07 -0.04 2.70 2.73