============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 3 0.900 -22.927 13.807 -10.574 -99.200 -91.000 TRP 6 1.040 -12.706 17.798 -12.539 -99.200 -91.000 TRP6 6 1.020 -11.339 18.107 -14.424 -99.200 -91.000 TYR 20 0.840 4.119 9.456 -2.551 -99.200 -91.000 HIS 22 0.900 6.340 13.003 3.848 -99.200 -91.000 HIS 23 0.900 5.382 19.187 6.406 -99.200 -91.000 TYR 28 0.840 3.643 20.583 0.719 -99.200 -91.000 PHE 49 1.000 -20.568 16.881 -18.723 -99.200 -91.000 PHE 72 1.000 -4.284 27.591 -4.797 -99.200 -91.000 TYR 77 0.840 -15.827 26.091 -11.097 -99.200 -91.000 PHE 78 1.000 -14.201 20.875 -7.600 -99.200 -91.000 PHE 80 1.000 -17.584 12.753 -2.128 -99.200 -91.000 TYR 82 0.840 -12.621 10.342 1.369 -99.200 -91.000 PHE 101 1.000 -12.446 4.909 -8.409 -99.200 -91.000 PHE 103 1.000 -17.163 7.901 1.291 -99.200 -91.000 PHE 122 1.000 -3.422 2.227 -17.207 -99.200 -91.000 HIS 135 0.900 -17.928 5.325 -19.794 -99.200 -91.000 TRP 138 1.040 -3.793 8.192 -18.373 -99.200 -91.000 TRP6 138 1.020 -2.827 6.318 -19.436 -99.200 -91.000 PHE 158 1.000 -16.512 2.521 -24.415 -99.200 -91.000 TRP 163 1.040 -0.620 17.826 -24.672 -99.200 -91.000 TRP6 163 1.020 1.122 16.278 -25.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ib6B1 LEU 2 HA 0.16 -0.07 0.17 -0.75 4.35 3.85 3ib6B1 LEU 2 HB2 0.16 0.04 -0.03 -0.04 1.64 1.76 3ib6B1 LEU 2 HB3 0.22 -0.04 0.06 -0.04 1.64 1.84 3ib6B1 LEU 2 HG 0.29 -0.01 -0.37 -0.04 1.64 1.51 3ib6B1 LEU 2 HD13 0.12 0.02 -0.41 -0.04 0.93 0.61 3ib6B1 LEU 2 HD23 0.07 -0.02 -0.20 -0.04 0.89 0.69 3ib6B1 THR 3 H 0.22 0.33 0.26 -0.55 8.28 8.54 3ib6B1 THR 3 HA 0.16 0.23 0.80 -0.75 4.39 4.83 3ib6B1 THR 3 HB 0.03 -0.05 0.11 -0.04 4.32 4.37 3ib6B1 THR 3 HG23 0.09 0.01 -0.03 -0.04 1.22 1.26 3ib6B1 HIS 4 H 0.28 0.43 0.25 -0.55 8.41 8.83 3ib6B1 HIS 4 HA 0.17 0.48 1.16 -0.75 4.63 5.68 3ib6B1 HIS 4 HB2 0.07 -0.00 0.00 -0.04 3.26 3.29 3ib6B1 HIS 4 HB3 0.09 -0.06 -0.23 -0.04 3.20 2.96 3ib6B1 HIS 4 HD2 0.13 -0.06 -0.25 -0.04 6.97 6.74 3ib6B1 HIS 4 HE1 0.05 0.03 -0.06 -0.04 7.75 7.73 3ib6B1 VAL 5 H 0.15 0.70 0.37 -0.55 8.24 8.91 3ib6B1 VAL 5 HA -0.15 0.19 0.94 -0.75 4.13 4.35 3ib6B1 VAL 5 HB 0.02 -0.04 0.10 -0.04 2.12 2.17 3ib6B1 VAL 5 HG13 -0.75 -0.03 -0.15 -0.04 0.97 0.00 3ib6B1 VAL 5 HG23 -0.34 0.04 -0.24 -0.04 0.95 0.37 3ib6B1 ILE 6 H -0.09 0.76 0.32 -0.55 8.25 8.69 3ib6B1 ILE 6 HA 0.18 0.11 0.84 -0.75 4.18 4.56 3ib6B1 ILE 6 HB 0.07 -0.02 0.09 -0.04 1.89 1.98 3ib6B1 ILE 6 HG12 0.15 0.03 -0.28 -0.04 1.49 1.35 3ib6B1 ILE 6 HG13 0.08 0.04 -0.24 -0.04 1.21 1.06 3ib6B1 ILE 6 HG23 0.15 -0.02 -0.25 -0.04 0.93 0.77 3ib6B1 ILE 6 HD13 0.11 -0.00 -0.21 -0.04 0.88 0.74 3ib6B1 TRP 7 H 0.34 0.64 0.31 -0.55 7.97 8.71 3ib6B1 TRP 7 HA 0.06 0.12 0.94 -0.75 4.62 4.99 3ib6B1 TRP 7 HB2 0.04 0.04 0.17 -0.04 3.23 3.44 3ib6B1 TRP 7 HB3 0.04 0.11 0.01 -0.04 3.23 3.35 3ib6B1 TRP 7 HD1 0.33 0.08 0.01 -0.04 7.22 7.59 3ib6B1 TRP 7 HE1 0.08 0.07 -0.09 -0.04 10.20 10.22 3ib6B1 TRP 7 HE3 0.04 0.03 -0.03 -0.04 7.59 7.59 3ib6B1 TRP 7 HZ2 -0.01 0.05 -0.14 -0.04 7.44 7.30 3ib6B1 TRP 7 HZ3 0.02 -0.07 -0.11 -0.04 7.13 6.94 3ib6B1 TRP 7 HH2 0.00 -0.02 -0.08 -0.04 7.19 7.05 3ib6B1 ASP 8 H 0.23 0.52 0.38 -0.55 8.40 8.98 3ib6B1 ASP 8 HA 0.09 0.18 0.81 -0.75 4.63 4.96 3ib6B1 ASP 8 HB2 0.10 0.13 0.28 -0.04 2.71 3.17 3ib6B1 ASP 8 HB3 0.14 -0.06 0.25 -0.04 2.70 2.99 3ib6B1 MET 9 H 0.03 0.06 0.14 -0.55 8.47 8.15 3ib6B1 MET 9 HA 0.02 0.17 0.82 -0.75 4.52 4.77 3ib6B1 MET 9 HB2 -0.03 -0.04 0.15 -0.04 2.15 2.19 3ib6B1 MET 9 HB3 -0.02 0.03 0.05 -0.04 2.03 2.04 3ib6B1 MET 9 HG2 -0.05 0.02 -0.06 -0.04 2.63 2.50 3ib6B1 MET 9 HG3 -0.08 0.08 -0.16 -0.04 2.56 2.36 3ib6B1 MET 9 HE3 -0.01 -0.00 -0.08 -0.04 2.10 1.96 3ib6B1 GLY 10 H -0.02 0.06 0.16 -0.55 8.43 8.09 3ib6B1 GLY 10 HA2 -0.04 0.21 0.39 -0.51 4.01 4.06 3ib6B1 GLY 10 HA3 -0.04 0.04 0.36 -0.51 4.01 3.85 3ib6B1 GLU 11 H -0.03 0.50 0.26 -0.55 8.60 8.78 3ib6B1 GLU 11 HA -0.03 0.04 0.32 -0.75 4.29 3.87 3ib6B1 GLU 11 HB2 -0.01 0.01 -0.21 -0.04 2.09 1.83 3ib6B1 GLU 11 HB3 0.00 0.05 0.22 -0.04 1.99 2.22 3ib6B1 GLU 11 HG2 -0.04 0.06 0.12 -0.04 2.34 2.44 3ib6B1 GLU 11 HG3 -0.05 -0.08 0.05 -0.04 2.34 2.22 3ib6B1 THR 12 H 0.03 0.35 -0.48 -0.55 8.28 7.63 3ib6B1 THR 12 HA 0.06 0.16 0.73 -0.75 4.39 4.59 3ib6B1 THR 12 HB 0.18 -0.04 -0.02 -0.04 4.32 4.40 3ib6B1 THR 12 HG23 0.11 0.02 -0.24 -0.04 1.22 1.07 3ib6B1 LEU 13 H 0.05 0.35 0.21 -0.55 8.37 8.43 3ib6B1 LEU 13 HA -0.12 0.09 0.63 -0.75 4.35 4.19 3ib6B1 LEU 13 HB2 -0.05 -0.01 0.20 -0.04 1.64 1.74 3ib6B1 LEU 13 HB3 -0.13 -0.05 0.01 -0.04 1.64 1.43 3ib6B1 LEU 13 HG -0.04 0.12 0.06 -0.04 1.64 1.74 3ib6B1 LEU 13 HD13 -0.34 -0.00 -0.05 -0.04 0.93 0.50 3ib6B1 LEU 13 HD23 -0.98 -0.00 -0.02 -0.04 0.89 -0.16 3ib6B1 ASN 14 H -0.02 0.43 0.11 -0.55 8.53 8.51 3ib6B1 ASN 14 HA -0.07 0.06 0.91 -0.75 4.76 4.91 3ib6B1 ASN 14 HB2 -0.00 0.11 -0.11 -0.04 2.88 2.84 3ib6B1 ASN 14 HB3 -0.00 -0.02 -0.24 -0.04 2.79 2.49 3ib6B1 ASN 14 HD21 -0.02 -0.22 -0.22 -0.04 7.03 6.53 3ib6B1 ASN 14 HD22 -0.01 0.47 -0.20 -0.04 7.74 7.95 3ib6B1 THR 15 H -0.06 0.77 0.27 -0.55 8.28 8.72 3ib6B1 THR 15 HA -0.05 0.05 0.52 -0.75 4.39 4.15 3ib6B1 THR 15 HB -0.04 0.02 0.12 -0.04 4.32 4.37 3ib6B1 THR 15 HG23 -0.05 0.00 -0.00 -0.04 1.22 1.13 3ib6B1 VAL 16 H -0.07 0.27 0.18 -0.55 8.24 8.07 3ib6B1 VAL 16 HA -0.13 0.12 0.79 -0.75 4.13 4.16 3ib6B1 VAL 16 HB -0.09 -0.11 -0.06 -0.04 2.12 1.82 3ib6B1 VAL 16 HG13 -0.12 0.06 -0.04 -0.04 0.97 0.82 3ib6B1 VAL 16 HG23 -0.16 0.00 0.09 -0.04 0.95 0.85 3ib6B1 PRO 17 HA -0.16 0.03 0.42 -0.51 4.44 4.22 3ib6B1 PRO 17 HB2 -0.29 0.01 -0.19 -0.04 2.28 1.77 3ib6B1 PRO 17 HB3 -0.54 0.01 0.07 -0.04 2.02 1.51 3ib6B1 PRO 17 HG2 -0.74 -0.01 -0.11 -0.04 2.03 1.13 3ib6B1 PRO 17 HG3 -1.37 0.06 0.02 -0.04 2.03 0.70 3ib6B1 PRO 17 HD2 -0.28 0.21 0.10 -0.04 3.68 3.67 3ib6B1 PRO 17 HD3 -0.29 0.15 0.13 -0.04 3.65 3.60 3ib6B1 ASN 18 H 0.04 0.11 0.17 -0.55 8.53 8.30 3ib6B1 ASN 18 HA -0.01 0.18 0.54 -0.75 4.76 4.72 3ib6B1 ASN 18 HB2 0.07 -0.05 0.13 -0.04 2.88 2.99 3ib6B1 ASN 18 HB3 0.03 0.06 0.08 -0.04 2.79 2.93 3ib6B1 ASN 18 HD21 0.04 0.04 0.03 -0.04 7.03 7.09 3ib6B1 ASN 18 HD22 0.05 -0.00 0.05 -0.04 7.74 7.80 3ib6B1 THR 19 H 0.04 -0.01 -0.25 -0.55 8.28 7.51 3ib6B1 THR 19 HA 0.06 0.18 0.61 -0.75 4.39 4.48 3ib6B1 THR 19 HB 0.16 -0.00 0.15 -0.04 4.32 4.58 3ib6B1 THR 19 HG23 0.15 -0.00 0.02 -0.04 1.22 1.35 3ib6B1 ARG 20 H -0.10 0.44 -0.70 -0.55 8.46 7.55 3ib6B1 ARG 20 HA -0.22 0.08 0.27 -0.75 4.34 3.73 3ib6B1 TYR 21 H -0.05 0.56 -0.29 -0.55 8.29 7.96 3ib6B1 TYR 21 HA -0.15 0.07 0.70 -0.75 4.56 4.42 3ib6B1 TYR 21 HB2 -0.24 0.08 0.04 -0.04 3.06 2.90 3ib6B1 TYR 21 HB3 -0.27 -0.07 -0.02 -0.04 2.98 2.59 3ib6B1 TYR 21 HD2 -0.06 0.01 0.02 -0.04 7.15 7.07 3ib6B1 TYR 21 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.76 3ib6B1 ASP 22 H -0.07 0.04 0.15 -0.55 8.40 7.98 3ib6B1 ASP 22 HA -0.11 0.15 0.72 -0.75 4.63 4.64 3ib6B1 ASP 22 HB2 0.04 0.27 0.09 -0.04 2.71 3.08 3ib6B1 ASP 22 HB3 -0.15 0.08 0.11 -0.04 2.70 2.70 3ib6B1 HIS 23 H -0.05 0.27 0.11 -0.55 8.41 8.20 3ib6B1 HIS 23 HA -0.06 0.09 0.57 -0.75 4.63 4.47 3ib6B1 HIS 23 HB2 -0.41 -0.00 0.05 -0.04 3.26 2.85 3ib6B1 HIS 23 HB3 -0.26 0.05 0.08 -0.04 3.20 3.02 3ib6B1 HIS 23 HD2 0.01 0.01 0.02 -0.04 6.97 6.95 3ib6B1 HIS 23 HE1 -0.03 0.03 -0.04 -0.04 7.75 7.65 3ib6B1 HIS 24 H 0.20 0.01 -0.17 -0.55 8.41 7.91 3ib6B1 HIS 24 HA 0.06 0.26 0.77 -0.75 4.63 4.97 3ib6B1 HIS 24 HB2 -0.18 -0.02 -0.09 -0.04 3.26 2.94 3ib6B1 HIS 24 HB3 -0.06 0.07 0.08 -0.04 3.20 3.24 3ib6B1 HIS 24 HD2 -0.16 -0.03 -0.06 -0.04 6.97 6.68 3ib6B1 HIS 24 HE1 0.01 0.04 -0.06 -0.04 7.75 7.69 3ib6B1 PRO 25 HA 0.09 -0.02 0.41 -0.51 4.44 4.40 3ib6B1 PRO 25 HB2 0.04 -0.00 0.01 -0.04 2.28 2.28 3ib6B1 PRO 25 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 3ib6B1 PRO 25 HG2 0.02 0.11 0.06 -0.04 2.03 2.17 3ib6B1 PRO 25 HG3 0.04 0.08 0.06 -0.04 2.03 2.17 3ib6B1 PRO 25 HD2 0.05 0.12 0.14 -0.04 3.68 3.95 3ib6B1 PRO 25 HD3 0.12 0.20 0.19 -0.04 3.65 4.12 3ib6B1 LEU 26 H 0.08 0.08 0.15 -0.55 8.37 8.13 3ib6B1 LEU 26 HA 0.28 0.11 0.30 -0.75 4.35 4.28 3ib6B1 LEU 26 HB2 0.03 -0.09 0.13 -0.04 1.64 1.67 3ib6B1 LEU 26 HB3 0.04 0.08 -0.08 -0.04 1.64 1.64 3ib6B1 LEU 26 HG -0.01 0.09 0.01 -0.04 1.64 1.68 3ib6B1 LEU 26 HD13 -0.15 -0.00 0.06 -0.04 0.93 0.81 3ib6B1 LEU 26 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.82 3ib6B1 ASP 27 H 0.06 -0.01 -0.27 -0.55 8.40 7.63 3ib6B1 ASP 27 HA 0.02 0.19 0.42 -0.75 4.63 4.50 3ib6B1 ASP 27 HB2 -0.07 0.11 0.01 -0.04 2.71 2.72 3ib6B1 ASP 27 HB3 -0.05 -0.06 -0.02 -0.04 2.70 2.53 3ib6B1 THR 28 H 0.09 0.24 -0.59 -0.55 8.28 7.47 3ib6B1 THR 28 HA -0.03 0.14 0.44 -0.75 4.39 4.18 3ib6B1 THR 28 HB -0.15 0.20 -0.01 -0.04 4.32 4.31 3ib6B1 THR 28 HG23 -0.24 -0.01 -0.06 -0.04 1.22 0.87 3ib6B1 TYR 29 H 0.28 0.26 -0.28 -0.55 8.29 8.00 3ib6B1 TYR 29 HA 0.04 0.14 0.54 -0.75 4.56 4.52 3ib6B1 TYR 29 HB2 0.05 0.14 0.13 -0.04 3.06 3.34 3ib6B1 TYR 29 HB3 0.04 -0.18 0.03 -0.04 2.98 2.83 3ib6B1 TYR 29 HD2 0.05 0.03 0.05 -0.04 7.15 7.24 3ib6B1 TYR 29 HE2 0.09 0.09 -0.17 -0.04 6.85 6.81 3ib6B1 PRO 30 HA 0.09 0.19 0.55 -0.51 4.44 4.77 3ib6B1 PRO 30 HB2 0.05 0.02 -0.07 -0.04 2.28 2.24 3ib6B1 PRO 30 HB3 0.04 0.06 0.09 -0.04 2.02 2.17 3ib6B1 PRO 30 HG2 0.06 -0.05 0.10 -0.04 2.03 2.10 3ib6B1 PRO 30 HG3 0.03 0.07 0.09 -0.04 2.03 2.17 3ib6B1 PRO 30 HD2 0.06 -0.02 0.29 -0.04 3.68 3.97 3ib6B1 PRO 30 HD3 0.01 0.33 0.21 -0.04 3.65 4.16 3ib6B1 GLU 31 H 0.14 0.01 -0.18 -0.55 8.60 8.02 3ib6B1 GLU 31 HA 0.04 0.16 0.42 -0.75 4.29 4.16 3ib6B1 GLU 31 HB2 0.03 0.05 0.05 -0.04 2.09 2.18 3ib6B1 GLU 31 HB3 0.06 -0.00 0.05 -0.04 1.99 2.05 3ib6B1 GLU 31 HG2 0.03 0.08 -0.32 -0.04 2.34 2.10 3ib6B1 GLU 31 HG3 0.03 0.00 0.00 -0.04 2.34 2.33 3ib6B1 VAL 32 H 0.15 0.03 -0.48 -0.55 8.24 7.39 3ib6B1 VAL 32 HA 0.02 0.02 0.35 -0.75 4.13 3.76 3ib6B1 VAL 32 HB 0.17 0.17 0.11 -0.04 2.12 2.53 3ib6B1 VAL 32 HG13 0.10 0.02 -0.24 -0.04 0.97 0.81 3ib6B1 VAL 32 HG23 -0.11 -0.06 -0.17 -0.04 0.95 0.56 3ib6B1 VAL 33 H -0.03 0.21 0.24 -0.55 8.24 8.11 3ib6B1 VAL 33 HA -0.55 0.11 0.65 -0.75 4.13 3.59 3ib6B1 VAL 33 HB -0.06 0.11 -0.24 -0.04 2.12 1.89 3ib6B1 VAL 33 HG13 -0.18 -0.04 -0.13 -0.04 0.97 0.58 3ib6B1 VAL 33 HG23 -0.06 0.04 -0.20 -0.04 0.95 0.69 3ib6B1 LEU 34 H -0.77 0.15 0.14 -0.55 8.37 7.35 3ib6B1 LEU 34 HA -0.16 0.09 0.72 -0.75 4.35 4.25 3ib6B1 LEU 34 HB2 -0.34 -0.02 0.17 -0.04 1.64 1.42 3ib6B1 LEU 34 HB3 -0.16 0.04 0.06 -0.04 1.64 1.54 3ib6B1 LEU 34 HG -0.09 0.03 0.05 -0.04 1.64 1.59 3ib6B1 LEU 34 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.74 3ib6B1 LEU 34 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.83 3ib6B1 ARG 35 H -0.10 0.60 0.24 -0.55 8.46 8.64 3ib6B1 ARG 35 HA -0.07 0.08 0.47 -0.75 4.34 4.07 3ib6B1 ARG 35 HB2 -0.06 0.13 -0.11 -0.04 1.90 1.83 3ib6B1 ARG 35 HB3 -0.05 -0.03 -0.02 -0.04 1.80 1.67 3ib6B1 ARG 35 HG2 -0.05 -0.02 -0.17 -0.04 1.67 1.39 3ib6B1 ARG 35 HG3 -0.05 -0.15 -0.53 -0.04 1.67 0.89 3ib6B1 ARG 35 HD2 -0.04 -0.06 -0.38 -0.04 3.22 2.71 3ib6B1 ARG 35 HD3 -0.02 0.25 -0.48 -0.04 3.22 2.92 3ib6B1 LYS 36 H -0.04 0.12 0.12 -0.55 8.42 8.07 3ib6B1 LYS 36 HA -0.04 0.01 0.47 -0.75 4.32 4.02 3ib6B1 LYS 36 HB2 -0.02 0.06 0.15 -0.04 1.87 2.03 3ib6B1 LYS 36 HB3 -0.01 -0.02 0.13 -0.04 1.79 1.85 3ib6B1 LYS 36 HG2 0.01 -0.02 -0.18 -0.04 1.46 1.22 3ib6B1 LYS 36 HG3 -0.00 0.01 0.06 -0.04 1.46 1.48 3ib6B1 LYS 36 HD2 0.02 0.03 -0.00 -0.04 1.69 1.70 3ib6B1 LYS 36 HD3 0.01 0.03 0.02 -0.04 1.68 1.71 3ib6B1 LYS 36 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.93 3ib6B1 LYS 36 HE3 0.05 -0.03 -0.04 -0.04 2.99 2.93 3ib6B1 ASN 37 H -0.03 0.15 0.21 -0.55 8.53 8.31 3ib6B1 ASN 37 HA -0.02 -0.01 0.36 -0.75 4.76 4.33 3ib6B1 ASN 37 HB2 0.00 0.19 -0.10 -0.04 2.88 2.93 3ib6B1 ASN 37 HB3 0.00 -0.04 0.14 -0.04 2.79 2.85 3ib6B1 ASN 37 HD21 0.03 0.06 -0.05 -0.04 7.03 7.03 3ib6B1 ASN 37 HD22 0.04 -0.06 -0.09 -0.04 7.74 7.58 3ib6B1 ALA 38 H -0.08 0.51 -0.21 -0.55 8.40 8.07 3ib6B1 ALA 38 HA -0.17 0.06 0.35 -0.75 4.34 3.82 3ib6B1 ALA 38 HB3 -0.15 0.02 0.15 -0.04 1.41 1.39 3ib6B1 LYS 39 H -0.08 0.10 -0.04 -0.55 8.42 7.84 3ib6B1 LYS 39 HA -0.13 0.14 0.40 -0.75 4.32 3.98 3ib6B1 LYS 39 HB2 -0.03 -0.06 0.11 -0.04 1.87 1.85 3ib6B1 LYS 39 HB3 -0.01 0.04 -0.08 -0.04 1.79 1.70 3ib6B1 LYS 39 HG2 0.07 0.04 0.05 -0.04 1.46 1.57 3ib6B1 LYS 39 HG3 0.02 0.04 0.02 -0.04 1.46 1.50 3ib6B1 LYS 39 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 3ib6B1 LYS 39 HD3 0.04 -0.05 -0.02 -0.04 1.68 1.61 3ib6B1 LYS 39 HE2 0.11 0.13 -0.02 -0.04 2.99 3.17 3ib6B1 LYS 39 HE3 0.06 -0.00 0.01 -0.04 2.99 3.02 3ib6B1 GLU 40 H -0.05 0.00 -0.29 -0.55 8.60 7.71 3ib6B1 GLU 40 HA -0.02 0.13 0.41 -0.75 4.29 4.06 3ib6B1 GLU 40 HB2 -0.01 0.01 0.08 -0.04 2.09 2.12 3ib6B1 GLU 40 HB3 0.00 0.05 0.02 -0.04 1.99 2.02 3ib6B1 GLU 40 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 3ib6B1 GLU 40 HG3 -0.00 0.03 -0.02 -0.04 2.34 2.30 3ib6B1 THR 41 H -0.06 0.57 -0.07 -0.55 8.28 8.17 3ib6B1 THR 41 HA 0.03 0.03 0.47 -0.75 4.39 4.16 3ib6B1 THR 41 HB -0.12 0.08 0.11 -0.04 4.32 4.35 3ib6B1 THR 41 HG23 0.23 -0.01 -0.08 -0.04 1.22 1.32 3ib6B1 LEU 42 H -0.27 0.58 -0.13 -0.55 8.37 7.99 3ib6B1 LEU 42 HA -0.28 0.01 0.34 -0.75 4.35 3.66 3ib6B1 LEU 42 HB2 -0.66 0.09 0.18 -0.04 1.64 1.21 3ib6B1 LEU 42 HB3 -1.58 -0.00 0.00 -0.04 1.64 0.02 3ib6B1 LEU 42 HG -0.61 0.10 0.09 -0.04 1.64 1.19 3ib6B1 LEU 42 HD13 -0.31 -0.03 -0.05 -0.04 0.93 0.50 3ib6B1 LEU 42 HD23 -0.73 -0.01 -0.02 -0.04 0.89 0.09 3ib6B1 GLU 43 H -0.19 0.38 -0.28 -0.55 8.60 7.96 3ib6B1 GLU 43 HA 0.12 0.05 0.50 -0.75 4.29 4.21 3ib6B1 GLU 43 HB2 0.09 0.04 0.14 -0.04 2.09 2.32 3ib6B1 GLU 43 HB3 0.02 0.06 0.19 -0.04 1.99 2.22 3ib6B1 GLU 43 HG2 0.07 -0.04 -0.00 -0.04 2.34 2.32 3ib6B1 GLU 43 HG3 0.06 -0.00 -0.17 -0.04 2.34 2.20 3ib6B1 LYS 44 H 0.01 0.74 0.05 -0.55 8.42 8.66 3ib6B1 LYS 44 HA 0.06 -0.01 0.41 -0.75 4.32 4.03 3ib6B1 LYS 44 HB2 0.05 0.08 0.24 -0.04 1.87 2.20 3ib6B1 LYS 44 HB3 0.08 -0.04 -0.03 -0.04 1.79 1.76 3ib6B1 LYS 44 HG2 0.05 -0.01 0.04 -0.04 1.46 1.49 3ib6B1 LYS 44 HG3 0.03 0.01 0.05 -0.04 1.46 1.52 3ib6B1 LYS 44 HD2 0.04 -0.07 -0.06 -0.04 1.69 1.55 3ib6B1 LYS 44 HD3 0.06 -0.00 0.01 -0.04 1.68 1.71 3ib6B1 LYS 44 HE2 0.04 0.00 0.02 -0.04 2.99 3.01 3ib6B1 LYS 44 HE3 0.04 0.02 -0.00 -0.04 2.99 3.01 3ib6B1 VAL 45 H 0.08 0.53 -0.33 -0.55 8.24 7.97 3ib6B1 VAL 45 HA 0.25 -0.00 0.28 -0.75 4.13 3.90 3ib6B1 VAL 45 HB 0.20 0.11 0.09 -0.04 2.12 2.48 3ib6B1 VAL 45 HG13 0.27 0.01 -0.20 -0.04 0.97 1.00 3ib6B1 VAL 45 HG23 0.29 0.02 -0.08 -0.04 0.95 1.14 3ib6B1 LYS 46 H 0.10 0.47 -0.04 -0.55 8.42 8.40 3ib6B1 LYS 46 HA 0.15 0.25 0.47 -0.75 4.32 4.43 3ib6B1 LYS 46 HB2 0.23 0.00 0.18 -0.04 1.87 2.25 3ib6B1 LYS 46 HB3 0.19 0.04 0.24 -0.04 1.79 2.22 3ib6B1 LYS 46 HG2 0.08 -0.02 -0.16 -0.04 1.46 1.31 3ib6B1 LYS 46 HG3 0.09 0.06 0.08 -0.04 1.46 1.65 3ib6B1 LYS 46 HD2 0.23 -0.04 0.02 -0.04 1.69 1.86 3ib6B1 LYS 46 HD3 0.05 -0.06 -0.02 -0.04 1.68 1.61 3ib6B1 LYS 46 HE2 0.03 0.08 0.05 -0.04 2.99 3.11 3ib6B1 LYS 46 HE3 -0.20 -0.05 -0.02 -0.04 2.99 2.68 3ib6B1 GLN 47 H 0.09 0.49 -0.23 -0.55 8.47 8.28 3ib6B1 GLN 47 HA 0.03 0.01 0.32 -0.75 4.36 3.98 3ib6B1 GLN 47 HB2 0.06 0.19 0.12 -0.04 2.15 2.49 3ib6B1 GLN 47 HB3 0.04 -0.01 -0.01 -0.04 2.02 2.00 3ib6B1 GLN 47 HG2 0.04 -0.08 -0.01 -0.04 2.40 2.31 3ib6B1 GLN 47 HG3 0.03 -0.03 0.04 -0.04 2.39 2.39 3ib6B1 GLN 47 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.92 3ib6B1 GLN 47 HE22 0.04 -0.05 -0.02 -0.04 7.69 7.63 3ib6B1 LEU 48 H 0.10 0.37 -0.29 -0.55 8.37 8.01 3ib6B1 LEU 48 HA -0.02 0.04 0.76 -0.75 4.35 4.38 3ib6B1 LEU 48 HB2 0.27 0.14 0.14 -0.04 1.64 2.15 3ib6B1 LEU 48 HB3 0.00 -0.04 0.07 -0.04 1.64 1.63 3ib6B1 LEU 48 HG 0.10 0.11 0.02 -0.04 1.64 1.83 3ib6B1 LEU 48 HD13 0.22 -0.05 -0.06 -0.04 0.93 1.00 3ib6B1 LEU 48 HD23 0.05 -0.01 0.02 -0.04 0.89 0.90 3ib6B1 GLY 49 H -0.02 0.46 -0.27 -0.55 8.43 8.05 3ib6B1 GLY 49 HA2 -0.08 -0.02 0.27 -0.51 4.01 3.67 3ib6B1 GLY 49 HA3 -0.22 0.12 0.78 -0.51 4.01 4.18 3ib6B1 PHE 50 H 0.03 0.19 0.05 -0.55 8.34 8.06 3ib6B1 PHE 50 HA -0.02 0.21 0.52 -0.75 4.62 4.58 3ib6B1 PHE 50 HB2 0.06 -0.05 -0.05 -0.04 3.15 3.07 3ib6B1 PHE 50 HB3 0.04 0.03 -0.09 -0.04 3.06 3.00 3ib6B1 PHE 50 HD2 0.03 0.06 -0.18 -0.04 7.28 7.15 3ib6B1 PHE 50 HE2 0.03 0.07 -0.12 -0.04 7.38 7.32 3ib6B1 PHE 50 HZ 0.02 -0.02 -0.15 -0.04 7.32 7.13 3ib6B1 LYS 51 H -0.06 0.70 0.46 -0.55 8.42 8.96 3ib6B1 LYS 51 HA 0.04 0.15 0.91 -0.75 4.32 4.67 3ib6B1 LYS 51 HB2 -0.78 -0.06 0.03 -0.04 1.87 1.02 3ib6B1 LYS 51 HB3 -0.06 -0.06 0.17 -0.04 1.79 1.80 3ib6B1 LYS 51 HG2 -0.11 0.08 0.04 -0.04 1.46 1.43 3ib6B1 LYS 51 HG3 -0.34 -0.00 0.07 -0.04 1.46 1.14 3ib6B1 LYS 51 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.65 3ib6B1 LYS 51 HD3 0.01 -0.04 0.05 -0.04 1.68 1.66 3ib6B1 LYS 51 HE2 0.01 0.02 0.08 -0.04 2.99 3.06 3ib6B1 LYS 51 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.98 3ib6B1 GLN 52 H 0.18 0.25 0.31 -0.55 8.47 8.65 3ib6B1 GLN 52 HA 0.33 0.28 1.07 -0.75 4.36 5.29 3ib6B1 GLN 52 HB2 0.19 0.19 -0.04 -0.04 2.15 2.45 3ib6B1 GLN 52 HB3 0.61 -0.08 0.03 -0.04 2.02 2.54 3ib6B1 GLN 52 HG2 0.32 0.03 -0.35 -0.04 2.40 2.36 3ib6B1 GLN 52 HG3 0.21 0.11 -0.32 -0.04 2.39 2.35 3ib6B1 GLN 52 HE21 -0.10 0.13 0.10 -0.04 6.97 7.05 3ib6B1 GLN 52 HE22 0.16 0.10 0.04 -0.04 7.69 7.95 3ib6B1 ALA 53 H 0.56 0.48 0.44 -0.55 8.40 9.33 3ib6B1 ALA 53 HA 0.43 0.09 0.94 -0.75 4.34 5.04 3ib6B1 ALA 53 HB3 0.37 0.01 -0.10 -0.04 1.41 1.65 3ib6B1 ILE 54 H 0.03 0.67 0.46 -0.55 8.25 8.85 3ib6B1 ILE 54 HA 0.02 0.25 1.10 -0.75 4.18 4.79 3ib6B1 ILE 54 HB -0.25 -0.13 0.21 -0.04 1.89 1.68 3ib6B1 ILE 54 HG12 -1.32 0.02 -0.28 -0.04 1.49 -0.14 3ib6B1 ILE 54 HG13 -0.77 -0.04 -0.09 -0.04 1.21 0.27 3ib6B1 ILE 54 HG23 -0.13 -0.01 -0.20 -0.04 0.93 0.56 3ib6B1 ILE 54 HD13 -0.52 0.01 -0.09 -0.04 0.88 0.24 3ib6B1 LEU 55 H 0.08 0.64 0.13 -0.55 8.37 8.67 3ib6B1 LEU 55 HA 0.10 0.18 0.85 -0.75 4.35 4.72 3ib6B1 LEU 55 HB2 0.14 0.06 -0.17 -0.04 1.64 1.63 3ib6B1 LEU 55 HB3 0.05 0.00 0.01 -0.04 1.64 1.66 3ib6B1 LEU 55 HG -0.10 -0.11 -0.28 -0.04 1.64 1.11 3ib6B1 LEU 55 HD13 0.16 0.01 -0.10 -0.04 0.93 0.96 3ib6B1 LEU 55 HD23 -0.33 0.01 -0.21 -0.04 0.89 0.31 3ib6B1 SER 56 H -0.01 0.69 0.27 -0.55 8.46 8.86 3ib6B1 SER 56 HA -0.01 0.13 1.08 -0.75 4.49 4.94 3ib6B1 SER 56 HB2 -0.04 -0.00 -0.04 -0.04 3.95 3.82 3ib6B1 SER 56 HB3 -0.08 0.03 0.09 -0.04 3.93 3.94 3ib6B1 ASN 57 H -0.02 0.18 0.23 -0.55 8.53 8.38 3ib6B1 ASN 57 HA -0.03 0.07 0.87 -0.75 4.76 4.91 3ib6B1 ASN 57 HB2 -0.00 -0.02 0.21 -0.04 2.88 3.04 3ib6B1 ASN 57 HB3 0.01 0.06 0.01 -0.04 2.79 2.83 3ib6B1 ASN 57 HD21 0.00 0.44 0.10 -0.04 7.03 7.53 3ib6B1 ASN 57 HD22 0.02 -0.03 0.03 -0.04 7.74 7.71 3ib6B1 THR 58 H -0.06 0.13 0.30 -0.55 8.28 8.09 3ib6B1 THR 58 HA -0.02 0.23 0.79 -0.75 4.39 4.64 3ib6B1 THR 58 HB -0.05 -0.15 0.17 -0.04 4.32 4.25 3ib6B1 THR 58 HG23 -0.07 0.03 -0.22 -0.04 1.22 0.91 3ib6B1 ALA 59 H -0.02 0.09 0.19 -0.55 8.40 8.11 3ib6B1 ALA 59 HA -0.03 0.11 0.76 -0.75 4.34 4.42 3ib6B1 ALA 59 HB3 -0.04 0.07 0.12 -0.04 1.41 1.51 3ib6B1 THR 60 H -0.02 0.17 0.21 -0.55 8.28 8.09 3ib6B1 THR 60 HA -0.01 0.21 0.31 -0.75 4.39 4.14 3ib6B1 THR 60 HB 0.00 0.35 0.17 -0.04 4.32 4.80 3ib6B1 THR 60 HG23 0.05 0.01 -0.53 -0.04 1.22 0.71 3ib6B1 SER 61 H -0.02 -0.06 -0.01 -0.55 8.46 7.81 3ib6B1 SER 61 HA -0.01 0.11 0.63 -0.75 4.49 4.47 3ib6B1 SER 61 HB2 -0.03 -0.02 0.14 -0.04 3.95 4.00 3ib6B1 SER 61 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.88 3ib6B1 ASP 62 H -0.04 0.12 0.19 -0.55 8.40 8.13 3ib6B1 ASP 62 HA -0.13 0.27 0.50 -0.75 4.63 4.51 3ib6B1 ASP 62 HB2 -0.08 0.05 0.18 -0.04 2.71 2.82 3ib6B1 ASP 62 HB3 -0.05 0.17 0.07 -0.04 2.70 2.86 3ib6B1 THR 63 H -0.13 0.31 0.18 -0.55 8.28 8.08 3ib6B1 THR 63 HA -0.15 0.02 0.23 -0.75 4.39 3.73 3ib6B1 THR 63 HB -0.05 0.07 0.12 -0.04 4.32 4.42 3ib6B1 THR 63 HG23 -0.08 0.04 -0.11 -0.04 1.22 1.03 3ib6B1 GLU 64 H -0.04 0.10 -0.16 -0.55 8.60 7.95 3ib6B1 GLU 64 HA -0.02 0.16 0.40 -0.75 4.29 4.07 3ib6B1 GLU 64 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 3ib6B1 GLU 64 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 3ib6B1 GLU 64 HG2 -0.01 -0.00 -0.06 -0.04 2.34 2.22 3ib6B1 GLU 64 HG3 -0.01 0.05 0.03 -0.04 2.34 2.38 3ib6B1 VAL 65 H -0.04 0.11 -0.23 -0.55 8.24 7.53 3ib6B1 VAL 65 HA -0.02 0.10 0.42 -0.75 4.13 3.87 3ib6B1 VAL 65 HB -0.03 0.13 0.11 -0.04 2.12 2.29 3ib6B1 VAL 65 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 3ib6B1 VAL 65 HG23 -0.01 0.03 0.07 -0.04 0.95 1.00 3ib6B1 ILE 66 H -0.06 0.45 -0.16 -0.55 8.25 7.93 3ib6B1 ILE 66 HA -0.04 -0.03 0.38 -0.75 4.18 3.74 3ib6B1 ILE 66 HB -0.10 0.08 -0.01 -0.04 1.89 1.83 3ib6B1 ILE 66 HG12 -0.09 0.01 -0.09 -0.04 1.49 1.28 3ib6B1 ILE 66 HG13 -0.05 -0.02 -0.01 -0.04 1.21 1.09 3ib6B1 ILE 66 HG23 -0.11 0.02 -0.24 -0.04 0.93 0.57 3ib6B1 ILE 66 HD13 -0.07 -0.02 -0.11 -0.04 0.88 0.65 3ib6B1 LYS 67 H -0.05 0.40 -0.44 -0.55 8.42 7.78 3ib6B1 LYS 67 HA -0.02 0.03 0.48 -0.75 4.32 4.05 3ib6B1 LYS 67 HB2 -0.03 0.12 0.20 -0.04 1.87 2.13 3ib6B1 LYS 67 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.70 3ib6B1 LYS 67 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 3ib6B1 LYS 67 HG3 -0.03 -0.03 -0.02 -0.04 1.46 1.33 3ib6B1 LYS 67 HD2 -0.01 -0.06 -0.10 -0.04 1.69 1.47 3ib6B1 LYS 67 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 3ib6B1 LYS 67 HE2 0.02 0.05 -0.04 -0.04 2.99 2.99 3ib6B1 LYS 67 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.86 3ib6B1 ARG 68 H -0.04 0.35 -0.09 -0.55 8.46 8.13 3ib6B1 ARG 68 HA -0.05 0.05 0.57 -0.75 4.34 4.16 3ib6B1 ARG 68 HB2 -0.05 0.06 0.19 -0.04 1.90 2.06 3ib6B1 ARG 68 HB3 -0.07 -0.00 0.02 -0.04 1.80 1.71 3ib6B1 ARG 68 HG2 -0.03 0.01 0.03 -0.04 1.67 1.63 3ib6B1 ARG 68 HG3 -0.03 0.05 0.06 -0.04 1.67 1.71 3ib6B1 ARG 68 HD2 -0.04 0.03 -0.00 -0.04 3.22 3.17 3ib6B1 ARG 68 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 3ib6B1 VAL 69 H -0.06 0.42 -0.07 -0.55 8.24 7.98 3ib6B1 VAL 69 HA -0.27 0.09 0.37 -0.75 4.13 3.56 3ib6B1 VAL 69 HB -0.02 0.06 0.10 -0.04 2.12 2.21 3ib6B1 VAL 69 HG13 0.09 0.02 -0.22 -0.04 0.97 0.81 3ib6B1 VAL 69 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.74 3ib6B1 LEU 70 H -0.02 0.54 -0.19 -0.55 8.37 8.15 3ib6B1 LEU 70 HA 0.11 0.02 0.20 -0.75 4.35 3.94 3ib6B1 LEU 70 HB2 0.05 0.12 0.04 -0.04 1.64 1.81 3ib6B1 LEU 70 HB3 0.17 -0.07 -0.16 -0.04 1.64 1.54 3ib6B1 LEU 70 HG -0.01 0.13 0.02 -0.04 1.64 1.74 3ib6B1 LEU 70 HD13 -0.12 -0.01 -0.13 -0.04 0.93 0.62 3ib6B1 LEU 70 HD23 0.06 -0.01 -0.15 -0.04 0.89 0.76 3ib6B1 THR 71 H -0.03 0.42 -0.33 -0.55 8.28 7.80 3ib6B1 THR 71 HA 0.02 -0.08 0.50 -0.75 4.39 4.08 3ib6B1 THR 71 HB -0.04 0.02 0.23 -0.04 4.32 4.49 3ib6B1 THR 71 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.09 3ib6B1 ASN 72 H -0.13 0.66 0.07 -0.55 8.53 8.59 3ib6B1 ASN 72 HA -0.09 0.00 0.46 -0.75 4.76 4.38 3ib6B1 ASN 72 HB2 -0.60 0.16 0.17 -0.04 2.88 2.56 3ib6B1 ASN 72 HB3 -0.40 -0.04 0.00 -0.04 2.79 2.32 3ib6B1 ASN 72 HD21 -0.13 -0.10 -0.05 -0.04 7.03 6.70 3ib6B1 ASN 72 HD22 -0.29 0.02 -0.02 -0.04 7.74 7.40 3ib6B1 PHE 73 H -0.12 0.38 -0.32 -0.55 8.34 7.73 3ib6B1 PHE 73 HA 0.02 0.16 0.72 -0.75 4.62 4.77 3ib6B1 PHE 73 HB2 0.02 -0.01 0.02 -0.04 3.15 3.15 3ib6B1 PHE 73 HB3 0.02 -0.08 0.18 -0.04 3.06 3.13 3ib6B1 PHE 73 HD2 0.01 0.01 -0.10 -0.04 7.28 7.16 3ib6B1 PHE 73 HE2 0.01 0.00 -0.08 -0.04 7.38 7.27 3ib6B1 PHE 73 HZ 0.02 0.31 0.12 -0.04 7.32 7.72 3ib6B1 GLY 74 H 0.07 0.42 -0.52 -0.55 8.43 7.86 3ib6B1 GLY 74 HA2 0.05 0.05 0.32 -0.51 4.01 3.92 3ib6B1 GLY 74 HA3 0.08 0.03 0.18 -0.51 4.01 3.79 3ib6B1 ILE 75 H 0.15 0.48 -0.06 -0.55 8.25 8.28 3ib6B1 ILE 75 HA 0.17 0.22 0.92 -0.75 4.18 4.74 3ib6B1 ILE 75 HB 0.27 -0.04 0.10 -0.04 1.89 2.18 3ib6B1 ILE 75 HG12 0.22 0.06 -0.12 -0.04 1.49 1.60 3ib6B1 ILE 75 HG13 0.33 -0.03 -0.23 -0.04 1.21 1.24 3ib6B1 ILE 75 HG23 0.15 0.07 -0.19 -0.04 0.93 0.91 3ib6B1 ILE 75 HD13 0.14 -0.02 -0.10 -0.04 0.88 0.85 3ib6B1 ILE 76 H 0.11 0.28 -0.09 -0.55 8.25 8.00 3ib6B1 ILE 76 HA 0.31 0.02 0.31 -0.75 4.18 4.07 3ib6B1 ILE 76 HB 0.08 -0.06 -0.21 -0.04 1.89 1.66 3ib6B1 ILE 76 HG12 0.05 0.01 -0.05 -0.04 1.49 1.45 3ib6B1 ILE 76 HG13 0.10 0.08 -0.11 -0.04 1.21 1.24 3ib6B1 ILE 76 HG23 0.03 0.02 -0.08 -0.04 0.93 0.86 3ib6B1 ILE 76 HD13 0.08 0.01 0.02 -0.04 0.88 0.95 3ib6B1 ASP 77 H -0.05 0.08 -0.45 -0.55 8.40 7.44 3ib6B1 ASP 77 HA -0.02 0.18 0.30 -0.75 4.63 4.33 3ib6B1 ASP 77 HB2 -0.18 0.01 -0.03 -0.04 2.71 2.46 3ib6B1 ASP 77 HB3 -0.13 0.06 0.06 -0.04 2.70 2.65 3ib6B1 TYR 78 H -0.22 0.33 -0.39 -0.55 8.29 7.46 3ib6B1 TYR 78 HA -0.22 0.13 0.68 -0.75 4.56 4.40 3ib6B1 TYR 78 HB2 -1.18 0.10 0.07 -0.04 3.06 2.00 3ib6B1 TYR 78 HB3 -0.71 -0.03 0.03 -0.04 2.98 2.22 3ib6B1 TYR 78 HD2 -0.18 0.06 0.07 -0.04 7.15 7.06 3ib6B1 TYR 78 HE2 -0.06 0.02 -0.01 -0.04 6.85 6.75 3ib6B1 PHE 79 H 0.01 0.34 -0.23 -0.55 8.34 7.91 3ib6B1 PHE 79 HA 0.18 0.25 0.37 -0.75 4.62 4.67 3ib6B1 PHE 79 HB2 0.09 0.08 0.02 -0.04 3.15 3.30 3ib6B1 PHE 79 HB3 0.13 -0.03 -0.12 -0.04 3.06 3.00 3ib6B1 PHE 79 HD2 0.16 0.04 -0.28 -0.04 7.28 7.16 3ib6B1 PHE 79 HE2 0.07 -0.02 -0.15 -0.04 7.38 7.23 3ib6B1 PHE 79 HZ -0.22 -0.05 -0.10 -0.04 7.32 6.92 3ib6B1 ASP 80 H 0.31 0.73 0.44 -0.55 8.40 9.33 3ib6B1 ASP 80 HA 0.17 0.12 0.71 -0.75 4.63 4.87 3ib6B1 ASP 80 HB2 0.27 0.03 0.10 -0.04 2.71 3.07 3ib6B1 ASP 80 HB3 0.19 -0.00 0.11 -0.04 2.70 2.96 3ib6B1 PHE 81 H 0.35 0.21 0.12 -0.55 8.34 8.46 3ib6B1 PHE 81 HA 0.10 0.13 0.58 -0.75 4.62 4.67 3ib6B1 PHE 81 HB2 0.06 0.19 -0.13 -0.04 3.15 3.23 3ib6B1 PHE 81 HB3 0.11 -0.06 -0.05 -0.04 3.06 3.02 3ib6B1 PHE 81 HD2 0.05 -0.01 -0.10 -0.04 7.28 7.18 3ib6B1 PHE 81 HE2 0.06 -0.04 -0.08 -0.04 7.38 7.27 3ib6B1 PHE 81 HZ 0.23 -0.06 -0.14 -0.04 7.32 7.31 3ib6B1 ILE 82 H -0.61 0.32 0.15 -0.55 8.25 7.57 3ib6B1 ILE 82 HA -0.29 0.11 0.98 -0.75 4.18 4.22 3ib6B1 ILE 82 HB -0.14 0.01 0.01 -0.04 1.89 1.73 3ib6B1 ILE 82 HG12 -0.18 -0.01 -0.12 -0.04 1.49 1.15 3ib6B1 ILE 82 HG13 0.03 -0.04 -0.66 -0.04 1.21 0.50 3ib6B1 ILE 82 HG23 -0.17 -0.03 -0.16 -0.04 0.93 0.53 3ib6B1 ILE 82 HD13 0.06 0.03 -0.09 -0.04 0.88 0.84 3ib6B1 TYR 83 H -0.18 0.39 0.16 -0.55 8.29 8.11 3ib6B1 TYR 83 HA -0.19 0.05 0.71 -0.75 4.56 4.38 3ib6B1 TYR 83 HB2 -0.27 0.12 -0.17 -0.04 3.06 2.70 3ib6B1 TYR 83 HB3 0.00 -0.01 0.03 -0.04 2.98 2.96 3ib6B1 TYR 83 HD2 0.04 -0.04 -0.10 -0.04 7.15 7.01 3ib6B1 TYR 83 HE2 -0.11 -0.03 -0.08 -0.04 6.85 6.59 3ib6B1 ALA 84 H -0.56 0.12 0.11 -0.55 8.40 7.52 3ib6B1 ALA 84 HA -0.25 0.31 1.00 -0.75 4.34 4.64 3ib6B1 ALA 84 HB3 -0.21 -0.06 -0.09 -0.04 1.41 1.01 3ib6B1 SER 85 H -0.17 0.39 0.37 -0.55 8.46 8.49 3ib6B1 SER 85 HA -0.14 0.13 0.33 -0.75 4.49 4.06 3ib6B1 SER 85 HB2 0.01 0.45 0.22 -0.04 3.95 4.58 3ib6B1 SER 85 HB3 -0.01 -0.05 0.20 -0.04 3.93 4.03 3ib6B1 ASN 86 H -0.14 -0.17 -0.13 -0.55 8.53 7.55 3ib6B1 ASN 86 HA -0.07 -0.09 -0.19 -0.75 4.76 3.66 3ib6B1 ASN 86 HB2 -0.13 -0.08 -0.37 -0.04 2.88 2.25 3ib6B1 ASN 86 HB3 -0.12 0.18 -0.29 -0.04 2.79 2.52 3ib6B1 ASN 86 HD21 -0.03 0.01 -0.09 -0.04 7.03 6.88 3ib6B1 ASN 86 HD22 -0.04 0.44 -0.13 -0.04 7.74 7.98 3ib6B1 SER 87 H -0.04 0.66 0.31 -0.55 8.46 8.84 3ib6B1 SER 87 HA -0.03 0.18 0.27 -0.75 4.49 4.16 3ib6B1 SER 87 HB2 -0.03 -0.06 0.10 -0.04 3.95 3.92 3ib6B1 SER 87 HB3 -0.03 0.01 0.04 -0.04 3.93 3.91 3ib6B1 GLU 88 H -0.03 0.20 0.07 -0.55 8.60 8.28 3ib6B1 GLU 88 HA -0.03 0.20 0.71 -0.75 4.29 4.42 3ib6B1 GLU 88 HB2 -0.02 -0.11 -0.06 -0.04 2.09 1.85 3ib6B1 GLU 88 HB3 -0.01 0.04 0.09 -0.04 1.99 2.08 3ib6B1 GLU 88 HG2 -0.05 0.07 -0.00 -0.04 2.34 2.32 3ib6B1 GLU 88 HG3 -0.06 -0.07 -0.07 -0.04 2.34 2.10 3ib6B1 LEU 89 H -0.02 0.22 -0.44 -0.55 8.37 7.58 3ib6B1 LEU 89 HA -0.01 0.05 0.51 -0.75 4.35 4.15 3ib6B1 LEU 89 HB2 -0.02 -0.05 0.04 -0.04 1.64 1.57 3ib6B1 LEU 89 HB3 -0.02 0.07 0.17 -0.04 1.64 1.82 3ib6B1 LEU 89 HG -0.01 0.02 -0.19 -0.04 1.64 1.42 3ib6B1 LEU 89 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.88 3ib6B1 LEU 89 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.81 3ib6B1 GLN 90 H -0.02 0.14 0.09 -0.55 8.47 8.14 3ib6B1 GLN 90 HA -0.01 0.20 0.76 -0.75 4.36 4.56 3ib6B1 PRO 91 HA -0.02 0.14 0.76 -0.51 4.44 4.82 3ib6B1 PRO 91 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 3ib6B1 PRO 91 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 3ib6B1 PRO 91 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 3ib6B1 PRO 91 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 3ib6B1 PRO 91 HD2 -0.01 0.09 0.21 -0.04 3.68 3.93 3ib6B1 PRO 91 HD3 -0.01 0.17 -0.04 -0.04 3.65 3.73 3ib6B1 GLY 92 H -0.01 0.15 0.10 -0.55 8.43 8.12 3ib6B1 GLY 92 HA2 -0.01 0.00 0.27 -0.51 4.01 3.76 3ib6B1 GLY 92 HA3 -0.01 0.07 0.31 -0.51 4.01 3.87 3ib6B1 LYS 93 H -0.02 0.10 -0.49 -0.55 8.42 7.47 3ib6B1 LYS 93 HA -0.02 0.04 0.54 -0.75 4.32 4.12 3ib6B1 LYS 93 HB2 -0.02 0.05 0.05 -0.04 1.87 1.92 3ib6B1 LYS 93 HB3 -0.01 0.16 -0.07 -0.04 1.79 1.83 3ib6B1 LYS 93 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 3ib6B1 LYS 93 HG3 -0.02 -0.07 -0.04 -0.04 1.46 1.29 3ib6B1 LYS 93 HD2 -0.02 -0.17 0.16 -0.04 1.69 1.61 3ib6B1 LYS 93 HD3 -0.02 0.32 0.07 -0.04 1.68 2.02 3ib6B1 LYS 93 HE2 -0.00 -0.05 0.05 -0.04 2.99 2.95 3ib6B1 LYS 93 HE3 -0.01 -0.08 0.04 -0.04 2.99 2.90 3ib6B1 MET 94 H -0.04 0.11 0.13 -0.55 8.47 8.12 3ib6B1 MET 94 HA -0.03 -0.01 0.40 -0.75 4.52 4.13 3ib6B1 MET 94 HB2 -0.06 0.02 0.06 -0.04 2.15 2.13 3ib6B1 MET 94 HB3 -0.08 -0.07 -0.17 -0.04 2.03 1.68 3ib6B1 MET 94 HG2 -0.08 -0.04 -0.06 -0.04 2.63 2.41 3ib6B1 MET 94 HG3 -0.12 0.04 0.05 -0.04 2.56 2.49 3ib6B1 MET 94 HE3 -0.90 0.00 -0.03 -0.04 2.10 1.13 3ib6B1 GLU 95 H -0.01 0.23 0.22 -0.55 8.60 8.49 3ib6B1 GLU 95 HA -0.01 0.03 0.31 -0.75 4.29 3.86 3ib6B1 GLU 95 HB2 -0.01 -0.06 0.10 -0.04 2.09 2.09 3ib6B1 GLU 95 HB3 -0.01 0.12 0.02 -0.04 1.99 2.08 3ib6B1 GLU 95 HG2 -0.01 0.10 -0.09 -0.04 2.34 2.30 3ib6B1 GLU 95 HG3 -0.00 0.00 -0.20 -0.04 2.34 2.10 3ib6B1 LYS 96 H -0.05 0.06 0.05 -0.55 8.42 7.93 3ib6B1 LYS 96 HA 0.01 0.10 0.47 -0.75 4.32 4.14 3ib6B1 LYS 96 HB2 -0.00 -0.11 -0.00 -0.04 1.87 1.71 3ib6B1 LYS 96 HB3 0.08 0.30 -0.00 -0.04 1.79 2.13 3ib6B1 LYS 96 HG2 -0.42 0.04 -0.12 -0.04 1.46 0.93 3ib6B1 LYS 96 HG3 -0.11 -0.11 -0.07 -0.04 1.46 1.13 3ib6B1 LYS 96 HD2 0.04 0.00 -0.20 -0.04 1.69 1.48 3ib6B1 LYS 96 HD3 -0.23 0.09 -0.13 -0.04 1.68 1.37 3ib6B1 LYS 96 HE2 -0.02 0.24 -0.07 -0.04 2.99 3.10 3ib6B1 LYS 96 HE3 -0.06 -0.12 -0.29 -0.04 2.99 2.48 3ib6B1 PRO 97 HA 0.27 0.06 0.33 -0.51 4.44 4.59 3ib6B1 PRO 97 HB2 -0.00 0.02 0.09 -0.04 2.28 2.35 3ib6B1 PRO 97 HB3 -0.00 0.04 0.13 -0.04 2.02 2.14 3ib6B1 PRO 97 HG2 -0.00 -0.02 0.01 -0.04 2.03 1.98 3ib6B1 PRO 97 HG3 -0.02 0.23 0.18 -0.04 2.03 2.37 3ib6B1 PRO 97 HD2 0.01 0.05 0.13 -0.04 3.68 3.83 3ib6B1 PRO 97 HD3 0.01 0.09 0.45 -0.04 3.65 4.16 3ib6B1 ASP 98 H 0.04 0.50 0.21 -0.55 8.40 8.61 3ib6B1 ASP 98 HA 0.04 0.06 0.43 -0.75 4.63 4.40 3ib6B1 ASP 98 HB2 0.01 -0.14 0.12 -0.04 2.71 2.66 3ib6B1 ASP 98 HB3 0.02 -0.09 0.07 -0.04 2.70 2.66 3ib6B1 LYS 99 H 0.05 0.19 0.23 -0.55 8.42 8.34 3ib6B1 LYS 99 HA 0.19 0.16 0.43 -0.75 4.32 4.35 3ib6B1 LYS 99 HB2 0.00 0.14 0.10 -0.04 1.87 2.07 3ib6B1 LYS 99 HB3 0.02 -0.06 0.11 -0.04 1.79 1.82 3ib6B1 LYS 99 HG2 0.02 -0.06 -0.14 -0.04 1.46 1.24 3ib6B1 LYS 99 HG3 0.02 -0.01 0.09 -0.04 1.46 1.52 3ib6B1 LYS 99 HD2 -0.05 0.20 0.03 -0.04 1.69 1.83 3ib6B1 LYS 99 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 3ib6B1 LYS 99 HE2 -0.04 0.06 0.05 -0.04 2.99 3.02 3ib6B1 LYS 99 HE3 -0.04 0.06 0.02 -0.04 2.99 2.99 3ib6B1 THR 100 H 0.04 0.08 -0.20 -0.55 8.28 7.65 3ib6B1 THR 100 HA 0.04 0.10 0.41 -0.75 4.39 4.18 3ib6B1 THR 100 HB 0.00 -0.06 -0.01 -0.04 4.32 4.22 3ib6B1 THR 100 HG23 -0.03 0.02 -0.16 -0.04 1.22 1.02 3ib6B1 ILE 101 H 0.01 0.38 -0.37 -0.55 8.25 7.73 3ib6B1 ILE 101 HA -0.07 0.11 0.48 -0.75 4.18 3.94 3ib6B1 ILE 101 HB -0.08 -0.09 -0.20 -0.04 1.89 1.48 3ib6B1 ILE 101 HG12 -0.10 0.02 -0.18 -0.04 1.49 1.20 3ib6B1 ILE 101 HG13 -0.15 0.04 -0.09 -0.04 1.21 0.96 3ib6B1 ILE 101 HG23 -0.38 0.09 -0.31 -0.04 0.93 0.29 3ib6B1 ILE 101 HD13 0.08 -0.00 -0.27 -0.04 0.88 0.65 3ib6B1 PHE 102 H 0.14 0.29 -0.22 -0.55 8.34 8.01 3ib6B1 PHE 102 HA 0.02 0.04 0.43 -0.75 4.62 4.36 3ib6B1 PHE 102 HB2 -0.03 0.11 0.13 -0.04 3.15 3.33 3ib6B1 PHE 102 HB3 -0.03 0.05 -0.03 -0.04 3.06 3.00 3ib6B1 PHE 102 HD2 -0.02 0.06 -0.14 -0.04 7.28 7.15 3ib6B1 PHE 102 HE2 -0.03 -0.04 -0.14 -0.04 7.38 7.12 3ib6B1 PHE 102 HZ -0.05 0.03 -0.08 -0.04 7.32 7.18 3ib6B1 ASP 103 H 0.12 0.67 -0.02 -0.55 8.40 8.63 3ib6B1 ASP 103 HA 0.01 0.06 0.43 -0.75 4.63 4.39 3ib6B1 ASP 103 HB2 0.04 0.00 0.08 -0.04 2.71 2.79 3ib6B1 ASP 103 HB3 0.00 -0.01 0.02 -0.04 2.70 2.67 3ib6B1 PHE 104 H 0.13 0.44 -0.28 -0.55 8.34 8.07 3ib6B1 PHE 104 HA -0.12 0.02 0.44 -0.75 4.62 4.22 3ib6B1 PHE 104 HB2 -0.12 0.03 0.12 -0.04 3.15 3.14 3ib6B1 PHE 104 HB3 -0.17 0.07 0.10 -0.04 3.06 3.03 3ib6B1 PHE 104 HD2 -0.17 0.02 -0.12 -0.04 7.28 6.97 3ib6B1 PHE 104 HE2 -0.08 -0.01 -0.04 -0.04 7.38 7.20 3ib6B1 PHE 104 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.25 3ib6B1 THR 105 H 0.03 0.40 -0.41 -0.55 8.28 7.75 3ib6B1 THR 105 HA -0.58 -0.01 0.36 -0.75 4.39 3.41 3ib6B1 THR 105 HB 0.01 0.14 0.14 -0.04 4.32 4.56 3ib6B1 THR 105 HG23 0.03 -0.02 -0.26 -0.04 1.22 0.93 3ib6B1 LEU 106 H -0.08 0.70 -0.04 -0.55 8.37 8.40 3ib6B1 LEU 106 HA -0.17 0.00 0.25 -0.75 4.35 3.68 3ib6B1 LEU 106 HB2 -0.07 -0.00 0.08 -0.04 1.64 1.60 3ib6B1 LEU 106 HB3 -0.09 0.16 -0.13 -0.04 1.64 1.54 3ib6B1 LEU 106 HG 0.01 0.13 -0.05 -0.04 1.64 1.69 3ib6B1 LEU 106 HD13 -0.02 -0.03 -0.13 -0.04 0.93 0.70 3ib6B1 LEU 106 HD23 -0.05 -0.00 -0.30 -0.04 0.89 0.50 3ib6B1 ASN 107 H -0.18 0.67 -0.12 -0.55 8.53 8.35 3ib6B1 ASN 107 HA -0.15 0.02 0.43 -0.75 4.76 4.30 3ib6B1 ASN 107 HB2 -0.12 -0.02 0.10 -0.04 2.88 2.80 3ib6B1 ASN 107 HB3 -0.24 0.07 0.14 -0.04 2.79 2.72 3ib6B1 ASN 107 HD21 -0.13 -0.05 -0.09 -0.04 7.03 6.71 3ib6B1 ASN 107 HD22 -0.28 0.04 -0.14 -0.04 7.74 7.33 3ib6B1 ALA 108 H -0.56 0.48 -0.24 -0.55 8.40 7.54 3ib6B1 ALA 108 HA -0.34 -0.02 0.35 -0.75 4.34 3.57 3ib6B1 ALA 108 HB3 -0.93 -0.00 0.10 -0.04 1.41 0.54 3ib6B1 LEU 109 H -0.39 0.41 -0.31 -0.55 8.37 7.53 3ib6B1 LEU 109 HA -0.13 0.09 0.57 -0.75 4.35 4.12 3ib6B1 LEU 109 HB2 -0.30 0.03 -0.03 -0.04 1.64 1.31 3ib6B1 LEU 109 HB3 -0.38 -0.04 -0.03 -0.04 1.64 1.14 3ib6B1 LEU 109 HG -0.37 0.08 -0.10 -0.04 1.64 1.21 3ib6B1 LEU 109 HD13 -0.05 -0.04 -0.23 -0.04 0.93 0.58 3ib6B1 LEU 109 HD23 0.14 -0.01 -0.17 -0.04 0.89 0.81 3ib6B1 GLN 110 H -0.18 0.39 -0.42 -0.55 8.47 7.71 3ib6B1 GLN 110 HA -0.10 -0.02 0.33 -0.75 4.36 3.82 3ib6B1 ILE 111 H -0.15 0.41 -0.09 -0.55 8.25 7.87 3ib6B1 ILE 111 HA -0.06 0.16 0.78 -0.75 4.18 4.31 3ib6B1 ILE 111 HB -0.09 -0.08 0.06 -0.04 1.89 1.74 3ib6B1 ILE 111 HG12 -0.26 0.01 -0.19 -0.04 1.49 1.01 3ib6B1 ILE 111 HG13 -0.14 -0.02 -0.42 -0.04 1.21 0.58 3ib6B1 ILE 111 HG23 -0.25 0.09 -0.29 -0.04 0.93 0.44 3ib6B1 ILE 111 HD13 -0.49 -0.00 -0.23 -0.04 0.88 0.11 3ib6B1 ASP 112 H -0.04 0.17 0.13 -0.55 8.40 8.12 3ib6B1 ASP 112 HA -0.05 0.14 0.63 -0.75 4.63 4.60 3ib6B1 ASP 112 HB2 -0.02 0.07 0.04 -0.04 2.71 2.76 3ib6B1 ASP 112 HB3 -0.02 0.03 0.08 -0.04 2.70 2.75 3ib6B1 LYS 113 H -0.05 0.18 0.15 -0.55 8.42 8.14 3ib6B1 LYS 113 HA -0.06 0.04 0.33 -0.75 4.32 3.88 3ib6B1 LYS 113 HB2 -0.11 0.20 -0.06 -0.04 1.87 1.86 3ib6B1 LYS 113 HB3 -0.07 -0.04 0.11 -0.04 1.79 1.75 3ib6B1 LYS 113 HG2 -0.06 -0.18 0.13 -0.04 1.46 1.31 3ib6B1 LYS 113 HG3 -0.09 0.10 -0.03 -0.04 1.46 1.40 3ib6B1 LYS 113 HD2 -0.10 0.20 0.08 -0.04 1.69 1.83 3ib6B1 LYS 113 HD3 -0.06 -0.07 0.05 -0.04 1.68 1.56 3ib6B1 LYS 113 HE2 -0.05 -0.08 0.02 -0.04 2.99 2.84 3ib6B1 LYS 113 HE3 -0.07 0.03 0.01 -0.04 2.99 2.92 3ib6B1 THR 114 H -0.05 -0.02 -0.23 -0.55 8.28 7.43 3ib6B1 THR 114 HA -0.13 0.20 0.64 -0.75 4.39 4.35 3ib6B1 THR 114 HB 0.01 0.07 0.16 -0.04 4.32 4.52 3ib6B1 THR 114 HG23 -0.05 -0.01 0.05 -0.04 1.22 1.17 3ib6B1 GLU 115 H -0.01 0.57 -0.38 -0.55 8.60 8.23 3ib6B1 GLU 115 HA 0.08 0.29 0.72 -0.75 4.29 4.63 3ib6B1 GLU 115 HB2 0.01 0.05 0.13 -0.04 2.09 2.25 3ib6B1 GLU 115 HB3 0.11 -0.09 0.22 -0.04 1.99 2.18 3ib6B1 GLU 115 HG2 0.06 0.15 0.01 -0.04 2.34 2.51 3ib6B1 GLU 115 HG3 0.03 -0.09 -0.15 -0.04 2.34 2.08 3ib6B1 ALA 116 H 0.01 0.31 -0.19 -0.55 8.40 7.99 3ib6B1 ALA 116 HA 0.10 0.23 0.84 -0.75 4.34 4.75 3ib6B1 ALA 116 HB3 0.01 -0.01 -0.11 -0.04 1.41 1.26 3ib6B1 VAL 117 H 0.00 0.45 0.27 -0.55 8.24 8.41 3ib6B1 VAL 117 HA 0.02 0.26 0.30 -0.75 4.13 3.96 3ib6B1 VAL 117 HB 0.04 0.09 -0.04 -0.04 2.12 2.17 3ib6B1 VAL 117 HG13 -0.18 0.00 -0.09 -0.04 0.97 0.66 3ib6B1 VAL 117 HG23 -0.05 -0.04 -0.45 -0.04 0.95 0.37 3ib6B1 MET 118 H -0.02 0.59 0.22 -0.55 8.47 8.71 3ib6B1 MET 118 HA -0.05 0.26 1.07 -0.75 4.52 5.05 3ib6B1 MET 118 HB2 0.12 -0.02 -0.00 -0.04 2.15 2.21 3ib6B1 MET 118 HB3 0.01 0.07 0.15 -0.04 2.03 2.22 3ib6B1 MET 118 HG2 0.10 -0.01 -0.11 -0.04 2.63 2.57 3ib6B1 MET 118 HG3 0.04 0.07 -0.15 -0.04 2.56 2.48 3ib6B1 MET 118 HE3 0.08 0.01 -0.14 -0.04 2.10 2.01 3ib6B1 VAL 119 H -0.19 0.62 0.39 -0.55 8.24 8.51 3ib6B1 VAL 119 HA -0.09 0.32 1.01 -0.75 4.13 4.62 3ib6B1 VAL 119 HB -0.71 -0.07 0.11 -0.04 2.12 1.41 3ib6B1 VAL 119 HG13 -0.19 -0.02 -0.08 -0.04 0.97 0.65 3ib6B1 VAL 119 HG23 -0.69 0.03 -0.19 -0.04 0.95 0.06 3ib6B1 GLY 120 H 0.10 0.48 0.33 -0.55 8.43 8.79 3ib6B1 GLY 120 HA2 0.14 0.02 0.67 -0.51 4.01 4.33 3ib6B1 GLY 120 HA3 0.09 0.00 0.15 -0.51 4.01 3.75 3ib6B1 ASN 121 H 0.13 0.10 0.18 -0.55 8.53 8.39 3ib6B1 ASN 121 HA 0.34 0.19 0.88 -0.75 4.76 5.41 3ib6B1 ASN 121 HB2 0.09 0.19 -0.07 -0.04 2.88 3.06 3ib6B1 ASN 121 HB3 0.09 0.04 -0.07 -0.04 2.79 2.81 3ib6B1 ASN 121 HD21 0.03 -0.14 -0.02 -0.04 7.03 6.86 3ib6B1 ASN 121 HD22 0.05 0.79 0.12 -0.04 7.74 8.67 3ib6B1 THR 122 H 0.10 -0.02 0.12 -0.55 8.28 7.93 3ib6B1 THR 122 HA 0.19 0.30 0.91 -0.75 4.39 5.03 3ib6B1 THR 122 HB 0.03 -0.14 0.19 -0.04 4.32 4.35 3ib6B1 THR 122 HG23 0.04 -0.04 -0.04 -0.04 1.22 1.14 3ib6B1 PHE 123 H 0.18 0.77 0.39 -0.55 8.34 9.13 3ib6B1 PHE 123 HA -0.82 0.07 0.32 -0.75 4.62 3.44 3ib6B1 PHE 123 HB2 -0.42 0.19 0.23 -0.04 3.15 3.10 3ib6B1 PHE 123 HB3 -0.15 -0.14 0.29 -0.04 3.06 3.02 3ib6B1 PHE 123 HD2 -1.33 -0.03 -0.03 -0.04 7.28 5.84 3ib6B1 PHE 123 HE2 -0.24 0.03 -0.05 -0.04 7.38 7.07 3ib6B1 PHE 123 HZ -0.12 0.16 -0.11 -0.04 7.32 7.22 3ib6B1 GLU 124 H 0.03 0.10 -0.03 -0.55 8.60 8.15 3ib6B1 GLU 124 HA -0.18 0.15 0.18 -0.75 4.29 3.69 3ib6B1 GLU 124 HB2 0.03 -0.04 0.03 -0.04 2.09 2.07 3ib6B1 GLU 124 HB3 -0.00 0.09 0.02 -0.04 1.99 2.06 3ib6B1 GLU 124 HG2 0.06 0.06 0.05 -0.04 2.34 2.47 3ib6B1 GLU 124 HG3 0.09 0.10 0.05 -0.04 2.34 2.53 3ib6B1 SER 125 H -0.07 -0.01 -0.42 -0.55 8.46 7.40 3ib6B1 SER 125 HA -0.01 0.28 0.78 -0.75 4.49 4.79 3ib6B1 SER 125 HB2 0.01 0.03 -0.13 -0.04 3.95 3.83 3ib6B1 SER 125 HB3 0.01 0.03 -0.09 -0.04 3.93 3.83 3ib6B1 ASP 126 H -0.07 0.29 0.05 -0.55 8.40 8.13 3ib6B1 ASP 126 HA 0.10 0.11 0.33 -0.75 4.63 4.41 3ib6B1 ASP 126 HB2 -0.06 0.12 -0.00 -0.04 2.71 2.73 3ib6B1 ASP 126 HB3 0.02 0.09 -0.15 -0.04 2.70 2.62 3ib6B1 ILE 127 H -0.38 0.28 0.05 -0.55 8.25 7.65 3ib6B1 ILE 127 HA -0.26 0.16 0.25 -0.75 4.18 3.58 3ib6B1 ILE 127 HB -1.07 0.05 0.14 -0.04 1.89 0.97 3ib6B1 ILE 127 HG12 -0.59 -0.01 -0.22 -0.04 1.49 0.63 3ib6B1 ILE 127 HG13 -1.20 0.03 -0.20 -0.04 1.21 -0.19 3ib6B1 ILE 127 HG23 -0.31 0.02 -0.15 -0.04 0.93 0.44 3ib6B1 ILE 127 HD13 -0.05 0.01 -0.35 -0.04 0.88 0.46 3ib6B1 ILE 128 H -0.68 0.50 0.06 -0.55 8.25 7.58 3ib6B1 ILE 128 HA -0.41 0.12 0.40 -0.75 4.18 3.53 3ib6B1 ILE 128 HB -0.41 -0.02 0.03 -0.04 1.89 1.45 3ib6B1 ILE 128 HG12 -1.31 -0.03 -0.08 -0.04 1.49 0.04 3ib6B1 ILE 128 HG13 -0.43 -0.08 -0.08 -0.04 1.21 0.58 3ib6B1 ILE 128 HG23 -0.17 0.01 -0.20 -0.04 0.93 0.53 3ib6B1 ILE 128 HD13 -0.15 0.03 -0.14 -0.04 0.88 0.58 3ib6B1 GLY 129 H -0.19 0.09 -0.56 -0.55 8.43 7.22 3ib6B1 GLY 129 HA2 -0.11 0.13 0.44 -0.51 4.01 3.95 3ib6B1 GLY 129 HA3 0.07 0.09 0.24 -0.51 4.01 3.90 3ib6B1 ALA 130 H -0.33 0.34 -0.42 -0.55 8.40 7.44 3ib6B1 ALA 130 HA -1.03 -0.04 0.33 -0.75 4.34 2.85 3ib6B1 ALA 130 HB3 -0.22 0.07 0.01 -0.04 1.41 1.23 3ib6B1 ASN 131 H -0.29 0.42 -0.18 -0.55 8.53 7.93 3ib6B1 ASN 131 HA -0.19 0.15 0.30 -0.75 4.76 4.27 3ib6B1 ASN 131 HB2 -0.19 0.07 0.07 -0.04 2.88 2.79 3ib6B1 ASN 131 HB3 -0.20 -0.02 0.13 -0.04 2.79 2.65 3ib6B1 ASN 131 HD21 -0.10 0.55 0.07 -0.04 7.03 7.51 3ib6B1 ASN 131 HD22 -0.10 -0.03 -0.14 -0.04 7.74 7.43 3ib6B1 ARG 132 H -0.23 0.55 -0.17 -0.55 8.46 8.06 3ib6B1 ARG 132 HA -0.13 0.06 0.45 -0.75 4.34 3.97 3ib6B1 ARG 132 HB2 -0.15 0.10 0.10 -0.04 1.90 1.91 3ib6B1 ARG 132 HB3 -0.10 -0.10 0.09 -0.04 1.80 1.65 3ib6B1 ARG 132 HG2 -0.09 -0.04 0.03 -0.04 1.67 1.53 3ib6B1 ARG 132 HG3 -0.14 0.11 0.08 -0.04 1.67 1.67 3ib6B1 ARG 132 HD2 -0.10 0.02 -0.08 -0.04 3.22 3.02 3ib6B1 ARG 132 HD3 -0.07 -0.08 -0.00 -0.04 3.22 3.03 3ib6B1 ALA 133 H -0.32 0.36 -0.44 -0.55 8.40 7.46 3ib6B1 ALA 133 HA -0.13 0.03 0.72 -0.75 4.34 4.22 3ib6B1 ALA 133 HB3 -0.31 -0.02 0.10 -0.04 1.41 1.15 3ib6B1 GLY 134 H -0.19 0.40 -0.40 -0.55 8.43 7.69 3ib6B1 GLY 134 HA2 -0.17 0.07 0.28 -0.51 4.01 3.68 3ib6B1 GLY 134 HA3 -0.14 -0.03 0.44 -0.51 4.01 3.77 3ib6B1 ILE 135 H -0.24 0.60 -0.02 -0.55 8.25 8.04 3ib6B1 ILE 135 HA -0.25 0.28 0.87 -0.75 4.18 4.33 3ib6B1 ILE 135 HB -0.26 -0.08 0.02 -0.04 1.89 1.53 3ib6B1 ILE 135 HG12 -0.11 0.14 -0.09 -0.04 1.49 1.39 3ib6B1 ILE 135 HG13 -0.18 0.03 -0.45 -0.04 1.21 0.57 3ib6B1 ILE 135 HG23 -0.06 0.10 -0.18 -0.04 0.93 0.75 3ib6B1 ILE 135 HD13 -0.05 -0.05 -0.11 -0.04 0.88 0.62 3ib6B1 HIS 136 H -0.35 0.27 0.19 -0.55 8.41 7.98 3ib6B1 HIS 136 HA -0.02 0.16 0.61 -0.75 4.63 4.62 3ib6B1 HIS 136 HB2 0.00 0.08 0.14 -0.04 3.26 3.44 3ib6B1 HIS 136 HB3 0.05 -0.05 0.13 -0.04 3.20 3.28 3ib6B1 HIS 136 HD2 0.05 0.15 0.04 -0.04 6.97 7.17 3ib6B1 HIS 136 HE1 0.13 -0.04 0.06 -0.04 7.75 7.85 3ib6B1 ALA 137 H 0.12 0.44 0.31 -0.55 8.40 8.73 3ib6B1 ALA 137 HA -0.00 0.10 0.78 -0.75 4.34 4.46 3ib6B1 ALA 137 HB3 -0.04 0.01 -0.01 -0.04 1.41 1.32 3ib6B1 ILE 138 H -0.01 0.73 0.36 -0.55 8.25 8.78 3ib6B1 ILE 138 HA 0.09 0.33 1.01 -0.75 4.18 4.85 3ib6B1 ILE 138 HB -0.08 -0.08 0.06 -0.04 1.89 1.75 3ib6B1 ILE 138 HG12 -0.02 0.03 -0.11 -0.04 1.49 1.35 3ib6B1 ILE 138 HG13 -0.03 -0.04 -0.44 -0.04 1.21 0.66 3ib6B1 ILE 138 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.69 3ib6B1 ILE 138 HD13 -0.15 0.01 -0.21 -0.04 0.88 0.49 3ib6B1 TRP 139 H 0.25 0.64 0.21 -0.55 7.97 8.52 3ib6B1 TRP 139 HA 0.02 0.27 0.87 -0.75 4.62 5.04 3ib6B1 TRP 139 HB2 0.08 -0.02 -0.25 -0.04 3.23 2.99 3ib6B1 TRP 139 HB3 0.07 -0.02 -0.07 -0.04 3.23 3.17 3ib6B1 TRP 139 HD1 0.05 0.09 0.03 -0.04 7.22 7.34 3ib6B1 TRP 139 HE1 0.08 0.25 -0.07 -0.04 10.20 10.42 3ib6B1 TRP 139 HE3 0.16 0.02 -0.15 -0.04 7.59 7.58 3ib6B1 TRP 139 HZ2 0.04 0.00 -0.17 -0.04 7.44 7.28 3ib6B1 TRP 139 HZ3 -0.09 0.02 -0.08 -0.04 7.13 6.94 3ib6B1 TRP 139 HH2 -0.34 -0.02 -0.08 -0.04 7.19 6.71 3ib6B1 LEU 140 H 0.26 0.43 0.23 -0.55 8.37 8.74 3ib6B1 LEU 140 HA -0.06 0.09 0.38 -0.75 4.35 4.01 3ib6B1 LEU 140 HB2 -0.04 0.03 0.04 -0.04 1.64 1.62 3ib6B1 LEU 140 HB3 -0.11 -0.03 0.02 -0.04 1.64 1.49 3ib6B1 LEU 140 HG 0.12 0.01 -0.18 -0.04 1.64 1.55 3ib6B1 LEU 140 HD13 0.05 -0.01 0.00 -0.04 0.93 0.93 3ib6B1 LEU 140 HD23 0.10 -0.03 -0.26 -0.04 0.89 0.66 3ib6B1 GLN 141 H -0.26 0.58 0.49 -0.55 8.47 8.73 3ib6B1 GLN 141 HA -0.57 0.20 0.86 -0.75 4.36 4.09 3ib6B1 GLN 141 HB2 -0.07 -0.08 -0.03 -0.04 2.15 1.93 3ib6B1 GLN 141 HB3 -0.21 -0.04 0.03 -0.04 2.02 1.76 3ib6B1 GLN 141 HG2 -0.27 0.15 0.03 -0.04 2.40 2.27 3ib6B1 GLN 141 HG3 -0.15 -0.06 -0.09 -0.04 2.39 2.05 3ib6B1 GLN 141 HE21 -2.68 -0.05 -0.18 -0.04 6.97 4.02 3ib6B1 GLN 141 HE22 -0.92 0.20 -0.37 -0.04 7.69 6.55 3ib6B1 ASN 142 H -0.76 0.54 0.32 -0.55 8.53 8.09 3ib6B1 ASN 142 HA -2.02 0.06 0.60 -0.75 4.76 2.64 3ib6B1 ASN 142 HB2 -1.26 0.18 0.21 -0.04 2.88 1.97 3ib6B1 ASN 142 HB3 -0.54 -0.06 0.19 -0.04 2.79 2.34 3ib6B1 ASN 142 HD21 -0.11 0.02 0.02 -0.04 7.03 6.92 3ib6B1 ASN 142 HD22 -0.31 -0.03 0.02 -0.04 7.74 7.38 3ib6B1 PRO 143 HA -0.16 0.18 0.52 -0.51 4.44 4.47 3ib6B1 PRO 143 HB2 -0.04 -0.01 0.02 -0.04 2.28 2.22 3ib6B1 PRO 143 HB3 -0.05 0.06 0.17 -0.04 2.02 2.16 3ib6B1 PRO 143 HG2 0.08 -0.00 0.12 -0.04 2.03 2.19 3ib6B1 PRO 143 HG3 -0.02 0.11 0.16 -0.04 2.03 2.24 3ib6B1 PRO 143 HD2 -0.19 0.01 0.25 -0.04 3.68 3.71 3ib6B1 PRO 143 HD3 -0.57 0.15 0.33 -0.04 3.65 3.51 3ib6B1 GLU 144 H -0.20 0.01 -0.36 -0.55 8.60 7.51 3ib6B1 GLU 144 HA -0.06 0.10 0.56 -0.75 4.29 4.14 3ib6B1 VAL 145 H -0.17 0.42 -0.21 -0.55 8.24 7.73 3ib6B1 VAL 145 HA -0.05 0.18 0.88 -0.75 4.13 4.39 3ib6B1 VAL 145 HB -0.03 0.05 0.16 -0.04 2.12 2.27 3ib6B1 VAL 145 HG13 -0.07 -0.04 -0.20 -0.04 0.97 0.61 3ib6B1 VAL 145 HG23 -0.13 -0.01 -0.04 -0.04 0.95 0.73 3ib6B1 CYS 146 H -0.15 0.43 0.11 -0.55 8.50 8.35 3ib6B1 CYS 146 HA 0.07 0.18 0.58 -0.75 4.58 4.66 3ib6B1 CYS 146 HB2 -0.29 -0.04 -0.11 -0.04 2.97 2.49 3ib6B1 CYS 146 HB3 -0.15 -0.09 0.05 -0.04 2.97 2.73 3ib6B1 LEU 147 H 0.28 0.61 0.43 -0.55 8.37 9.14 3ib6B1 LEU 147 HA 0.11 0.20 0.95 -0.75 4.35 4.86 3ib6B1 LEU 147 HB2 0.13 -0.19 0.20 -0.04 1.64 1.75 3ib6B1 LEU 147 HB3 0.10 -0.08 0.04 -0.04 1.64 1.65 3ib6B1 LEU 147 HG 0.05 0.28 -0.18 -0.04 1.64 1.76 3ib6B1 LEU 147 HD13 0.02 -0.04 -0.03 -0.04 0.93 0.83 3ib6B1 LEU 147 HD23 0.02 0.05 -0.13 -0.04 0.89 0.79 3ib6B1 GLN 148 H 0.14 0.37 0.10 -0.55 8.47 8.53 3ib6B1 GLN 148 HA 0.20 -0.14 0.45 -0.75 4.36 4.12 3ib6B1 GLN 148 HB2 0.50 0.09 -0.00 -0.04 2.15 2.70 3ib6B1 GLN 148 HB3 0.18 0.07 -0.00 -0.04 2.02 2.22 3ib6B1 GLN 148 HG2 -0.02 -0.04 -0.46 -0.04 2.40 1.83 3ib6B1 GLN 148 HG3 -0.18 -0.07 0.05 -0.04 2.39 2.16 3ib6B1 GLN 148 HE21 -0.69 0.03 -0.07 -0.04 6.97 6.20 3ib6B1 GLN 148 HE22 -2.21 -0.01 0.00 -0.04 7.69 5.43 3ib6B1 ASP 149 H 0.11 0.03 0.13 -0.55 8.40 8.11 3ib6B1 ASP 149 HA 0.05 0.21 0.80 -0.75 4.63 4.94 3ib6B1 ASP 149 HB2 0.06 -0.05 0.15 -0.04 2.71 2.83 3ib6B1 ASP 149 HB3 0.04 0.05 0.03 -0.04 2.70 2.79 3ib6B1 GLU 150 H 0.07 0.09 0.15 -0.55 8.60 8.37 3ib6B1 GLU 150 HA 0.01 0.23 0.81 -0.75 4.29 4.59 3ib6B1 GLU 150 HB2 0.04 -0.04 -0.17 -0.04 2.09 1.88 3ib6B1 GLU 150 HB3 0.05 -0.04 -0.07 -0.04 1.99 1.89 3ib6B1 GLU 150 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 3ib6B1 GLU 150 HG3 0.02 0.07 0.01 -0.04 2.34 2.40 3ib6B1 ARG 151 H -0.01 0.19 0.04 -0.55 8.46 8.13 3ib6B1 ARG 151 HA -0.17 0.16 0.72 -0.75 4.34 4.30 3ib6B1 ARG 151 HB2 -0.01 -0.02 0.15 -0.04 1.90 1.97 3ib6B1 ARG 151 HB3 -0.03 0.07 0.10 -0.04 1.80 1.91 3ib6B1 ARG 151 HG2 -0.12 0.03 -0.10 -0.04 1.67 1.44 3ib6B1 ARG 151 HG3 -0.04 -0.02 -0.04 -0.04 1.67 1.52 3ib6B1 ARG 151 HD2 -0.03 0.04 -0.02 -0.04 3.22 3.17 3ib6B1 ARG 151 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.12 3ib6B1 LEU 152 H 0.14 0.25 -0.39 -0.55 8.37 7.82 3ib6B1 LEU 152 HA 0.07 0.04 0.38 -0.75 4.35 4.09 3ib6B1 LEU 152 HB2 0.30 -0.02 -0.02 -0.04 1.64 1.86 3ib6B1 LEU 152 HB3 0.07 0.10 0.01 -0.04 1.64 1.78 3ib6B1 LEU 152 HG 0.19 0.03 0.02 -0.04 1.64 1.84 3ib6B1 LEU 152 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.91 3ib6B1 LEU 152 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 3ib6B1 PRO 153 HA 0.06 0.08 0.42 -0.51 4.44 4.49 3ib6B1 PRO 153 HB2 0.01 0.07 -0.07 -0.04 2.28 2.25 3ib6B1 PRO 153 HB3 0.02 0.01 0.10 -0.04 2.02 2.12 3ib6B1 PRO 153 HG2 0.01 0.01 0.07 -0.04 2.03 2.09 3ib6B1 PRO 153 HG3 0.01 0.01 0.07 -0.04 2.03 2.09 3ib6B1 PRO 153 HD2 0.03 0.01 0.20 -0.04 3.68 3.88 3ib6B1 PRO 153 HD3 0.03 0.14 0.18 -0.04 3.65 3.96 3ib6B1 LEU 154 H 0.04 0.20 0.22 -0.55 8.37 8.28 3ib6B1 LEU 154 HA -0.03 0.13 0.75 -0.75 4.35 4.45 3ib6B1 LEU 154 HB2 0.07 -0.07 -0.04 -0.04 1.64 1.56 3ib6B1 LEU 154 HB3 0.00 0.21 0.00 -0.04 1.64 1.81 3ib6B1 LEU 154 HG 0.07 0.05 -0.30 -0.04 1.64 1.42 3ib6B1 LEU 154 HD13 0.29 -0.02 -0.10 -0.04 0.93 1.06 3ib6B1 LEU 154 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.62 3ib6B1 VAL 155 H -0.05 0.23 0.12 -0.55 8.24 7.99 3ib6B1 VAL 155 HA -0.02 0.11 0.71 -0.75 4.13 4.17 3ib6B1 VAL 155 HB -0.06 0.09 0.01 -0.04 2.12 2.12 3ib6B1 VAL 155 HG13 -0.03 -0.03 -0.13 -0.04 0.97 0.74 3ib6B1 VAL 155 HG23 -0.08 0.00 -0.09 -0.04 0.95 0.74 3ib6B1 ALA 156 H -0.06 0.26 0.09 -0.55 8.40 8.15 3ib6B1 ALA 156 HA -0.27 0.30 0.35 -0.75 4.34 3.97 3ib6B1 ALA 156 HB3 -0.01 -0.03 -0.04 -0.04 1.41 1.30 3ib6B1 PRO 157 HA -0.97 0.01 0.03 -0.51 4.44 3.01 3ib6B1 PRO 157 HB2 -0.26 0.08 -0.06 -0.04 2.28 2.00 3ib6B1 PRO 157 HB3 -0.71 0.00 0.04 -0.04 2.02 1.31 3ib6B1 PRO 157 HG2 -0.12 0.04 0.02 -0.04 2.03 1.92 3ib6B1 PRO 157 HG3 -0.06 0.03 0.05 -0.04 2.03 2.01 3ib6B1 PRO 157 HD2 -0.10 0.12 0.52 -0.04 3.68 4.18 3ib6B1 PRO 157 HD3 -0.08 0.05 0.02 -0.04 3.65 3.59 3ib6B1 PRO 158 HA -0.27 0.02 0.25 -0.51 4.44 3.93 3ib6B1 PRO 158 HB2 -0.15 0.11 -0.52 -0.04 2.28 1.68 3ib6B1 PRO 158 HB3 -0.34 0.10 -0.32 -0.04 2.02 1.42 3ib6B1 PRO 158 HG2 -0.16 0.01 -0.04 -0.04 2.03 1.81 3ib6B1 PRO 158 HG3 -0.20 -0.06 -0.07 -0.04 2.03 1.66 3ib6B1 PRO 158 HD2 -0.16 0.14 0.33 -0.04 3.68 3.94 3ib6B1 PRO 158 HD3 -0.18 0.06 0.06 -0.04 3.65 3.55 3ib6B1 PHE 159 H 0.68 0.11 0.13 -0.55 8.34 8.71 3ib6B1 PHE 159 HA 0.07 0.15 0.62 -0.75 4.62 4.71 3ib6B1 PHE 159 HB2 -0.11 0.01 0.09 -0.04 3.15 3.10 3ib6B1 PHE 159 HB3 -0.00 0.01 0.04 -0.04 3.06 3.06 3ib6B1 PHE 159 HD2 -0.07 0.03 0.01 -0.04 7.28 7.21 3ib6B1 PHE 159 HE2 0.04 0.05 -0.05 -0.04 7.38 7.37 3ib6B1 PHE 159 HZ 0.02 0.03 -0.05 -0.04 7.32 7.29 3ib6B1 VAL 160 H 0.24 0.19 0.12 -0.55 8.24 8.24 3ib6B1 VAL 160 HA 0.13 0.25 0.81 -0.75 4.13 4.57 3ib6B1 VAL 160 HB 0.19 -0.02 0.13 -0.04 2.12 2.38 3ib6B1 VAL 160 HG13 0.29 -0.03 -0.27 -0.04 0.97 0.92 3ib6B1 VAL 160 HG23 0.03 0.02 -0.17 -0.04 0.95 0.80 3ib6B1 ILE 161 H 0.12 0.69 0.27 -0.55 8.25 8.78 3ib6B1 ILE 161 HA 0.10 0.20 0.86 -0.75 4.18 4.58 3ib6B1 ILE 161 HB 0.04 -0.02 0.15 -0.04 1.89 2.02 3ib6B1 ILE 161 HG12 0.01 0.03 -0.09 -0.04 1.49 1.40 3ib6B1 ILE 161 HG13 0.03 -0.04 -0.10 -0.04 1.21 1.06 3ib6B1 ILE 161 HG23 0.02 0.01 -0.10 -0.04 0.93 0.82 3ib6B1 ILE 161 HD13 -0.07 0.02 -0.01 -0.04 0.88 0.78 3ib6B1 PRO 162 HA 0.10 0.19 0.70 -0.51 4.44 4.92 3ib6B1 PRO 162 HB2 -0.01 -0.02 -0.05 -0.04 2.28 2.16 3ib6B1 PRO 162 HB3 0.03 0.04 0.06 -0.04 2.02 2.11 3ib6B1 PRO 162 HG2 0.04 -0.02 0.10 -0.04 2.03 2.11 3ib6B1 PRO 162 HG3 0.05 0.04 0.08 -0.04 2.03 2.16 3ib6B1 PRO 162 HD2 0.06 0.06 0.27 -0.04 3.68 4.02 3ib6B1 PRO 162 HD3 0.11 0.28 0.30 -0.04 3.65 4.30 3ib6B1 VAL 163 H 0.01 0.66 0.26 -0.55 8.24 8.62 3ib6B1 VAL 163 HA 0.08 0.19 0.55 -0.75 4.13 4.20 3ib6B1 VAL 163 HB 0.09 -0.16 -0.02 -0.04 2.12 1.99 3ib6B1 VAL 163 HG13 0.05 0.03 -0.35 -0.04 0.97 0.66 3ib6B1 VAL 163 HG23 0.05 -0.02 -0.43 -0.04 0.95 0.51 3ib6B1 TRP 164 H 0.25 0.17 0.13 -0.55 7.97 7.97 3ib6B1 TRP 164 HA -0.07 0.08 0.47 -0.75 4.62 4.35 3ib6B1 TRP 164 HB2 -0.03 0.09 0.11 -0.04 3.23 3.36 3ib6B1 TRP 164 HB3 -0.02 -0.05 0.17 -0.04 3.23 3.29 3ib6B1 TRP 164 HD1 -0.01 -0.04 -0.08 -0.04 7.22 7.04 3ib6B1 TRP 164 HE1 -0.02 0.02 -0.01 -0.04 10.20 10.15 3ib6B1 TRP 164 HE3 -0.07 0.02 -0.05 -0.04 7.59 7.45 3ib6B1 TRP 164 HZ2 -0.03 0.01 0.04 -0.04 7.44 7.43 3ib6B1 TRP 164 HZ3 -0.07 0.08 -0.03 -0.04 7.13 7.07 3ib6B1 TRP 164 HH2 -0.04 0.04 0.06 -0.04 7.19 7.21 3ib6B1 ASP 165 H 0.17 0.18 0.07 -0.55 8.40 8.27 3ib6B1 ASP 165 HA -0.10 0.21 0.64 -0.75 4.63 4.63 3ib6B1 ASP 165 HB2 -0.16 0.01 -0.36 -0.04 2.71 2.16 3ib6B1 ASP 165 HB3 0.07 -0.07 -0.03 -0.04 2.70 2.62 3ib6B1 LEU 166 H 0.04 0.26 0.11 -0.55 8.37 8.23 3ib6B1 LEU 166 HA 0.18 0.09 0.27 -0.75 4.35 4.13 3ib6B1 LEU 166 HB2 0.04 0.01 0.10 -0.04 1.64 1.75 3ib6B1 LEU 166 HB3 0.06 0.05 -0.06 -0.04 1.64 1.64 3ib6B1 LEU 166 HG 0.06 -0.03 0.07 -0.04 1.64 1.70 3ib6B1 LEU 166 HD13 -0.05 0.11 -0.04 -0.04 0.93 0.91 3ib6B1 LEU 166 HD23 0.21 -0.00 -0.10 -0.04 0.89 0.96 3ib6B1 ALA 167 H 0.09 0.08 -0.22 -0.55 8.40 7.80 3ib6B1 ALA 167 HA 0.07 0.13 0.28 -0.75 4.34 4.08 3ib6B1 ALA 167 HB3 0.07 0.01 0.05 -0.04 1.41 1.50 3ib6B1 ASP 168 H 0.11 0.34 -0.41 -0.55 8.40 7.89 3ib6B1 ASP 168 HA 0.07 0.17 0.84 -0.75 4.63 4.96 3ib6B1 ASP 168 HB2 0.11 0.08 0.11 -0.04 2.71 2.97 3ib6B1 ASP 168 HB3 0.08 0.04 0.12 -0.04 2.70 2.90 3ib6B1 VAL 169 H 0.11 0.48 -0.13 -0.55 8.24 8.15 3ib6B1 VAL 169 HA 0.03 0.01 0.27 -0.75 4.13 3.68 3ib6B1 VAL 169 HB 0.21 0.20 0.13 -0.04 2.12 2.62 3ib6B1 VAL 169 HG13 -0.09 0.00 -0.19 -0.04 0.97 0.65 3ib6B1 VAL 169 HG23 0.12 -0.02 -0.10 -0.04 0.95 0.91 3ib6B1 PRO 170 HA 0.07 0.11 0.41 -0.51 4.44 4.51 3ib6B1 PRO 170 HB2 0.07 -0.01 0.01 -0.04 2.28 2.31 3ib6B1 PRO 170 HB3 0.09 0.10 -0.02 -0.04 2.02 2.16 3ib6B1 PRO 170 HG2 0.08 0.04 0.01 -0.04 2.03 2.12 3ib6B1 PRO 170 HG3 0.12 0.08 -0.03 -0.04 2.03 2.16 3ib6B1 PRO 170 HD2 0.09 0.13 -0.24 -0.04 3.68 3.62 3ib6B1 PRO 170 HD3 0.14 0.14 0.07 -0.04 3.65 3.96 3ib6B1 GLU 171 H 0.05 0.18 -0.25 -0.55 8.60 8.03 3ib6B1 GLU 171 HA 0.04 0.06 0.37 -0.75 4.29 4.00 3ib6B1 ALA 172 H 0.02 0.35 -0.22 -0.55 8.40 8.00 3ib6B1 ALA 172 HA -0.01 0.02 0.52 -0.75 4.34 4.13 3ib6B1 ALA 172 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 3ib6B1 LEU 173 H -0.02 0.55 -0.10 -0.55 8.37 8.25 3ib6B1 LEU 173 HA -0.11 0.01 0.36 -0.75 4.35 3.85 3ib6B1 LEU 173 HB2 -0.03 0.10 0.13 -0.04 1.64 1.79 3ib6B1 LEU 173 HB3 -0.36 0.04 -0.05 -0.04 1.64 1.23 3ib6B1 LEU 173 HG -0.19 0.03 -0.09 -0.04 1.64 1.36 3ib6B1 LEU 173 HD13 -0.34 -0.02 -0.15 -0.04 0.93 0.38 3ib6B1 LEU 173 HD23 -0.49 -0.00 -0.14 -0.04 0.89 0.22 3ib6B1 LEU 174 H 0.05 0.46 -0.22 -0.55 8.37 8.12 3ib6B1 LEU 174 HA 0.12 0.08 0.48 -0.75 4.35 4.28 3ib6B1 LEU 174 HB2 0.04 0.07 0.10 -0.04 1.64 1.81 3ib6B1 LEU 174 HB3 0.05 -0.04 0.01 -0.04 1.64 1.61 3ib6B1 LEU 174 HG 0.11 0.13 -0.02 -0.04 1.64 1.83 3ib6B1 LEU 174 HD13 0.05 -0.03 -0.05 -0.04 0.93 0.86 3ib6B1 LEU 174 HD23 0.12 0.01 -0.03 -0.04 0.89 0.95 3ib6B1 LEU 175 H 0.00 0.41 -0.11 -0.55 8.37 8.12 3ib6B1 LEU 175 HA -0.02 0.03 0.62 -0.75 4.35 4.22 3ib6B1 LEU 175 HB2 -0.05 0.10 0.17 -0.04 1.64 1.82 3ib6B1 LEU 175 HB3 -0.08 -0.04 0.01 -0.04 1.64 1.49 3ib6B1 LEU 175 HG -0.01 0.15 0.10 -0.04 1.64 1.84 3ib6B1 LEU 175 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.84 3ib6B1 LEU 175 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.83 3ib6B1 LEU 176 H -0.04 0.47 -0.17 -0.55 8.37 8.09 3ib6B1 LEU 176 HA -0.13 -0.03 0.28 -0.75 4.35 3.72 3ib6B1 LEU 176 HB2 -0.04 0.12 0.09 -0.04 1.64 1.77 3ib6B1 LEU 176 HB3 -0.06 0.03 -0.08 -0.04 1.64 1.49 3ib6B1 LEU 176 HG -0.08 0.10 0.02 -0.04 1.64 1.63 3ib6B1 LEU 176 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 3ib6B1 LEU 176 HD23 -0.32 -0.03 -0.03 -0.04 0.89 0.47 3ib6B1 LYS 177 H 0.07 0.53 -0.14 -0.55 8.42 8.32 3ib6B1 LYS 177 HA 0.13 0.11 0.38 -0.75 4.32 4.18 3ib6B1 LYS 177 HB2 0.33 0.07 0.08 -0.04 1.87 2.31 3ib6B1 LYS 177 HB3 0.13 -0.05 0.15 -0.04 1.79 1.98 3ib6B1 LYS 177 HG2 0.05 -0.05 -0.24 -0.04 1.46 1.19 3ib6B1 LYS 177 HG3 0.09 0.09 0.01 -0.04 1.46 1.61 3ib6B1 LYS 177 HD2 0.09 0.00 -0.04 -0.04 1.69 1.70 3ib6B1 LYS 177 HD3 0.03 -0.09 -0.02 -0.04 1.68 1.56 3ib6B1 LYS 177 HE2 -0.07 -0.09 -0.01 -0.04 2.99 2.77 3ib6B1 LYS 177 HE3 -0.12 0.07 -0.01 -0.04 2.99 2.88 3ib6B1 LYS 178 H 0.03 0.40 -0.16 -0.55 8.42 8.14 3ib6B1 LYS 178 HA 0.02 -0.00 0.38 -0.75 4.32 3.96 3ib6B1 LYS 178 HB2 0.01 0.14 0.21 -0.04 1.87 2.18 3ib6B1 LYS 178 HB3 -0.01 0.04 0.11 -0.04 1.79 1.88 3ib6B1 LYS 178 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.36 3ib6B1 LYS 178 HG3 0.00 -0.02 0.07 -0.04 1.46 1.47 3ib6B1 LYS 178 HD2 0.00 0.04 0.04 -0.04 1.69 1.74 3ib6B1 LYS 178 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.62 3ib6B1 LYS 178 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 3ib6B1 LYS 178 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 3ib6B1 ILE 179 H -0.02 0.39 -0.23 -0.55 8.25 7.83 3ib6B1 ILE 179 HA -0.00 -0.02 0.17 -0.75 4.18 3.57 3ib6B1 ILE 179 HB -0.03 -0.08 0.10 -0.04 1.89 1.84 3ib6B1 ILE 179 HG12 -0.12 0.04 0.07 -0.04 1.49 1.45 3ib6B1 ILE 179 HG13 0.00 0.15 -0.27 -0.04 1.21 1.05 3ib6B1 ILE 179 HG23 -0.12 0.03 0.02 -0.04 0.93 0.83 3ib6B1 ILE 179 HD13 -0.18 -0.05 -0.03 -0.04 0.88 0.57 3ib6B1 SER 180 H 0.04 0.44 -0.43 -0.55 8.46 7.96 3ib6B1 SER 180 HA 0.09 0.02 0.64 -0.75 4.49 4.49 3ib6B1 SER 180 HB2 0.10 0.11 0.14 -0.04 3.95 4.26 3ib6B1 SER 180 HB3 0.11 -0.02 0.11 -0.04 3.93 4.09