============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 21 0.840 10.626 46.495 4.922 -99.200 -91.000 TRP 27 1.040 4.717 42.428 14.953 -99.200 -91.000 TRP6 27 1.020 4.245 41.596 12.804 -99.200 -91.000 TYR 35 0.840 1.614 33.344 23.968 -99.200 -91.000 PHE 36 1.000 9.920 34.325 21.996 -99.200 -91.000 TRP 59 1.040 23.630 34.783 18.021 -99.200 -91.000 TRP6 59 1.020 23.159 34.309 20.284 -99.200 -91.000 PHE 66 1.000 18.987 44.266 25.922 -99.200 -91.000 TYR 81 0.840 27.531 29.229 14.024 -99.200 -91.000 HIS 92 0.900 28.387 29.136 17.524 -99.200 -91.000 PHE 110 1.000 8.433 26.303 23.316 -99.200 -91.000 TYR 118 0.840 9.420 30.682 12.261 -99.200 -91.000 HIS 129 0.900 1.510 20.726 20.360 -99.200 -91.000 HIS 137 0.900 -2.572 47.953 10.504 -99.200 -91.000 PHE 148 1.000 5.099 38.112 2.726 -99.200 -91.000 PHE 151 1.000 4.950 27.793 9.116 -99.200 -91.000 TRP 156 1.040 0.523 22.095 10.066 -99.200 -91.000 TRP6 156 1.020 1.641 21.463 12.046 -99.200 -91.000 PHE 167 1.000 2.532 23.802 24.025 -99.200 -91.000 PHE 182 1.000 0.283 46.252 14.197 -99.200 -91.000 TYR 184 0.840 -1.339 40.972 20.254 -99.200 -91.000 TYR 186 0.840 -1.213 35.584 22.930 -99.200 -91.000 TRP 189 1.040 -2.768 26.981 14.013 -99.200 -91.000 TRP6 189 1.020 -4.050 27.033 12.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ia1B1 MET 1 HA -0.00 -0.12 0.22 -0.75 4.52 3.86 1ia1B1 MET 1 HB2 -0.00 -0.07 0.04 -0.04 2.15 2.08 1ia1B1 MET 1 HB3 -0.00 -0.02 -0.01 -0.04 2.03 1.96 1ia1B1 MET 1 HG2 0.00 0.32 -0.15 -0.04 2.63 2.76 1ia1B1 MET 1 HG3 0.00 -0.08 0.03 -0.04 2.56 2.47 1ia1B1 MET 1 HE3 0.00 0.00 -0.08 -0.04 2.10 1.98 1ia1B1 LEU 2 H 0.00 0.01 0.10 -0.55 8.37 7.93 1ia1B1 LEU 2 HA 0.00 0.09 0.59 -0.75 4.35 4.27 1ia1B1 LEU 2 HB2 0.00 -0.04 0.09 -0.04 1.64 1.65 1ia1B1 LEU 2 HB3 0.00 0.07 0.06 -0.04 1.64 1.73 1ia1B1 LEU 2 HG -0.00 -0.06 0.05 -0.04 1.64 1.59 1ia1B1 LEU 2 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 1ia1B1 LEU 2 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 1ia1B1 LYS 3 H 0.00 0.23 0.22 -0.55 8.42 8.32 1ia1B1 LYS 3 HA 0.00 0.13 0.74 -0.75 4.32 4.44 1ia1B1 LYS 3 HB2 0.00 -0.03 0.07 -0.04 1.87 1.88 1ia1B1 LYS 3 HB3 0.01 0.08 0.05 -0.04 1.79 1.88 1ia1B1 LYS 3 HG2 0.00 -0.04 -0.11 -0.04 1.46 1.27 1ia1B1 LYS 3 HG3 0.00 0.15 -0.50 -0.04 1.46 1.06 1ia1B1 LYS 3 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.62 1ia1B1 LYS 3 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 1ia1B1 LYS 3 HE2 -0.00 -0.06 -0.07 -0.04 2.99 2.82 1ia1B1 LYS 3 HE3 -0.00 0.08 -0.05 -0.04 2.99 2.98 1ia1B1 PRO 4 HA -0.00 0.13 0.49 -0.51 4.44 4.55 1ia1B1 PRO 4 HB2 -0.00 0.01 -0.09 -0.04 2.28 2.15 1ia1B1 PRO 4 HB3 0.00 0.06 0.03 -0.04 2.02 2.07 1ia1B1 PRO 4 HG2 0.01 -0.03 -0.02 -0.04 2.03 1.95 1ia1B1 PRO 4 HG3 0.01 0.14 0.06 -0.04 2.03 2.19 1ia1B1 PRO 4 HD2 0.01 0.06 0.21 -0.04 3.68 3.91 1ia1B1 PRO 4 HD3 0.01 0.16 0.14 -0.04 3.65 3.92 1ia1B1 ASN 5 H -0.01 0.24 0.19 -0.55 8.53 8.40 1ia1B1 ASN 5 HA 0.03 0.12 0.78 -0.75 4.76 4.94 1ia1B1 ASN 5 HB2 -0.01 0.08 0.28 -0.04 2.88 3.19 1ia1B1 ASN 5 HB3 -0.04 -0.05 0.30 -0.04 2.79 2.97 1ia1B1 ASN 5 HD21 0.05 -0.03 0.04 -0.04 7.03 7.04 1ia1B1 ASN 5 HD22 0.02 0.05 -0.01 -0.04 7.74 7.75 1ia1B1 VAL 6 H 0.05 0.35 0.25 -0.55 8.24 8.33 1ia1B1 VAL 6 HA -0.06 0.39 1.04 -0.75 4.13 4.75 1ia1B1 VAL 6 HB 0.01 0.00 -0.01 -0.04 2.12 2.08 1ia1B1 VAL 6 HG13 0.01 0.05 -0.36 -0.04 0.97 0.63 1ia1B1 VAL 6 HG23 0.05 -0.02 -0.29 -0.04 0.95 0.65 1ia1B1 ALA 7 H -0.05 0.60 0.46 -0.55 8.40 8.86 1ia1B1 ALA 7 HA 0.14 0.17 1.03 -0.75 4.34 4.93 1ia1B1 ALA 7 HB3 0.09 0.02 -0.10 -0.04 1.41 1.37 1ia1B1 ILE 8 H 0.07 0.57 0.40 -0.55 8.25 8.74 1ia1B1 ILE 8 HA 0.23 0.13 0.91 -0.75 4.18 4.70 1ia1B1 ILE 8 HB -0.11 0.02 0.19 -0.04 1.89 1.95 1ia1B1 ILE 8 HG12 0.19 -0.04 -0.00 -0.04 1.49 1.60 1ia1B1 ILE 8 HG13 0.05 0.00 -0.10 -0.04 1.21 1.12 1ia1B1 ILE 8 HG23 0.03 -0.02 -0.21 -0.04 0.93 0.69 1ia1B1 ILE 8 HD13 -0.16 -0.01 -0.12 -0.04 0.88 0.55 1ia1B1 ILE 9 H 0.35 0.69 0.31 -0.55 8.25 9.05 1ia1B1 ILE 9 HA 0.17 0.28 0.95 -0.75 4.18 4.84 1ia1B1 ILE 9 HB 0.28 0.02 -0.09 -0.04 1.89 2.05 1ia1B1 ILE 9 HG12 0.33 -0.06 -0.21 -0.04 1.49 1.51 1ia1B1 ILE 9 HG13 0.23 0.07 0.03 -0.04 1.21 1.51 1ia1B1 ILE 9 HG23 0.31 0.01 -0.05 -0.04 0.93 1.15 1ia1B1 ILE 9 HD13 -0.02 0.00 -0.09 -0.04 0.88 0.74 1ia1B1 VAL 10 H 0.10 0.69 0.36 -0.55 8.24 8.84 1ia1B1 VAL 10 HA 0.13 0.12 0.70 -0.75 4.13 4.32 1ia1B1 VAL 10 HB -0.44 0.06 -0.42 -0.04 2.12 1.29 1ia1B1 VAL 10 HG13 -0.19 -0.00 -0.19 -0.04 0.97 0.54 1ia1B1 VAL 10 HG23 -0.22 0.00 -0.13 -0.04 0.95 0.57 1ia1B1 ALA 11 H 0.09 0.24 0.17 -0.55 8.40 8.35 1ia1B1 ALA 11 HA -0.01 0.15 0.90 -0.75 4.34 4.62 1ia1B1 ALA 11 HB3 0.07 0.00 0.05 -0.04 1.41 1.49 1ia1B1 ALA 12 H -0.10 0.73 0.31 -0.55 8.40 8.79 1ia1B1 ALA 12 HA 0.14 0.36 1.00 -0.75 4.34 5.09 1ia1B1 ALA 12 HB3 -0.08 -0.04 -0.26 -0.04 1.41 0.99 1ia1B1 LEU 13 H 0.12 0.58 0.24 -0.55 8.37 8.76 1ia1B1 LEU 13 HA -0.14 0.19 0.66 -0.75 4.35 4.30 1ia1B1 LEU 13 HB2 0.01 -0.01 -0.01 -0.04 1.64 1.60 1ia1B1 LEU 13 HB3 0.17 -0.09 0.15 -0.04 1.64 1.83 1ia1B1 LEU 13 HG 0.08 0.21 -0.14 -0.04 1.64 1.74 1ia1B1 LEU 13 HD13 0.07 0.03 -0.19 -0.04 0.93 0.80 1ia1B1 LEU 13 HD23 0.18 -0.02 -0.04 -0.04 0.89 0.97 1ia1B1 LYS 14 H -0.01 0.80 0.44 -0.55 8.42 9.09 1ia1B1 LYS 14 HA 0.03 -0.01 0.49 -0.75 4.32 4.08 1ia1B1 LYS 14 HB2 0.02 0.06 0.13 -0.04 1.87 2.04 1ia1B1 LYS 14 HB3 0.03 0.00 0.10 -0.04 1.79 1.88 1ia1B1 LYS 14 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.39 1ia1B1 LYS 14 HG3 0.01 0.02 -0.01 -0.04 1.46 1.44 1ia1B1 LYS 14 HD2 0.04 -0.00 -0.01 -0.04 1.69 1.67 1ia1B1 LYS 14 HD3 0.06 0.02 -0.01 -0.04 1.68 1.71 1ia1B1 LYS 14 HE2 0.08 -0.01 -0.05 -0.04 2.99 2.96 1ia1B1 LYS 14 HE3 0.03 0.01 -0.10 -0.04 2.99 2.89 1ia1B1 PRO 15 HA 0.03 0.06 0.44 -0.51 4.44 4.46 1ia1B1 PRO 15 HB2 0.02 0.06 0.02 -0.04 2.28 2.35 1ia1B1 PRO 15 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 1ia1B1 PRO 15 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 1ia1B1 PRO 15 HG3 0.03 0.06 0.09 -0.04 2.03 2.16 1ia1B1 PRO 15 HD2 0.05 0.09 0.33 -0.04 3.68 4.11 1ia1B1 PRO 15 HD3 0.04 0.12 0.24 -0.04 3.65 4.01 1ia1B1 ALA 16 H 0.08 0.19 0.01 -0.55 8.40 8.13 1ia1B1 ALA 16 HA 0.02 0.13 0.44 -0.75 4.34 4.18 1ia1B1 ALA 16 HB3 0.14 0.01 0.02 -0.04 1.41 1.54 1ia1B1 LEU 17 H 0.07 0.32 -0.09 -0.55 8.37 8.13 1ia1B1 LEU 17 HA 0.01 -0.01 0.09 -0.75 4.35 3.68 1ia1B1 LEU 17 HB2 -0.03 0.24 0.08 -0.04 1.64 1.89 1ia1B1 LEU 17 HB3 -0.14 -0.11 0.07 -0.04 1.64 1.42 1ia1B1 LEU 17 HG -0.03 0.15 -0.30 -0.04 1.64 1.43 1ia1B1 LEU 17 HD13 -0.17 -0.01 -0.09 -0.04 0.93 0.62 1ia1B1 LEU 17 HD23 -0.06 -0.01 -0.21 -0.04 0.89 0.57 1ia1B1 GLY 18 H 0.14 0.26 0.07 -0.55 8.43 8.35 1ia1B1 GLY 18 HA2 -0.46 0.15 0.66 -0.51 4.01 3.86 1ia1B1 GLY 18 HA3 -0.17 0.04 0.31 -0.51 4.01 3.69 1ia1B1 ILE 19 H -0.29 0.57 0.39 -0.55 8.25 8.37 1ia1B1 ILE 19 HA 0.06 0.22 0.91 -0.75 4.18 4.61 1ia1B1 ILE 19 HB -0.09 -0.00 -0.09 -0.04 1.89 1.67 1ia1B1 ILE 19 HG12 -0.02 -0.09 -0.11 -0.04 1.49 1.23 1ia1B1 ILE 19 HG13 0.07 0.30 0.11 -0.04 1.21 1.66 1ia1B1 ILE 19 HG23 0.02 -0.05 -0.20 -0.04 0.93 0.66 1ia1B1 ILE 19 HD13 -0.09 -0.01 -0.50 -0.04 0.88 0.24 1ia1B1 GLY 20 H -0.27 0.25 0.37 -0.55 8.43 8.23 1ia1B1 GLY 20 HA2 -0.32 0.26 0.63 -0.51 4.01 4.06 1ia1B1 GLY 20 HA3 -0.18 -0.05 0.36 -0.51 4.01 3.63 1ia1B1 TYR 21 H -0.13 0.83 0.24 -0.55 8.29 8.68 1ia1B1 TYR 21 HA -0.14 -0.15 0.67 -0.75 4.56 4.19 1ia1B1 TYR 21 HB2 -0.16 0.13 0.06 -0.04 3.06 3.05 1ia1B1 TYR 21 HB3 -0.17 0.09 0.02 -0.04 2.98 2.88 1ia1B1 TYR 21 HD2 -0.08 -0.07 -0.11 -0.04 7.15 6.84 1ia1B1 TYR 21 HE2 -0.03 0.03 -0.09 -0.04 6.85 6.72 1ia1B1 LYS 22 H -0.44 0.13 0.11 -0.55 8.42 7.66 1ia1B1 LYS 22 HA -0.29 0.03 0.33 -0.75 4.32 3.64 1ia1B1 LYS 22 HB2 -0.59 0.04 -0.37 -0.04 1.87 0.90 1ia1B1 LYS 22 HB3 -0.25 0.08 0.19 -0.04 1.79 1.76 1ia1B1 LYS 22 HG2 -0.33 0.05 -0.01 -0.04 1.46 1.13 1ia1B1 LYS 22 HG3 -0.28 0.02 0.05 -0.04 1.46 1.20 1ia1B1 LYS 22 HD2 -0.59 -0.06 0.05 -0.04 1.69 1.05 1ia1B1 LYS 22 HD3 -1.73 -0.00 -0.05 -0.04 1.68 -0.14 1ia1B1 LYS 22 HE2 -0.15 0.01 -0.01 -0.04 2.99 2.80 1ia1B1 LYS 22 HE3 -0.17 0.03 -0.01 -0.04 2.99 2.80 1ia1B1 GLY 23 H -0.16 -0.06 -0.28 -0.55 8.43 7.39 1ia1B1 GLY 23 HA2 -0.10 -0.12 0.25 -0.51 4.01 3.53 1ia1B1 GLY 23 HA3 -0.10 0.14 0.41 -0.51 4.01 3.95 1ia1B1 LYS 24 H -0.15 0.45 -0.24 -0.55 8.42 7.93 1ia1B1 LYS 24 HA -0.15 0.18 0.80 -0.75 4.32 4.40 1ia1B1 LYS 24 HB2 -0.11 0.04 -0.15 -0.04 1.87 1.61 1ia1B1 LYS 24 HB3 -0.13 0.00 -0.05 -0.04 1.79 1.57 1ia1B1 LYS 24 HG2 -0.13 0.01 0.18 -0.04 1.46 1.49 1ia1B1 LYS 24 HG3 -0.10 0.00 0.04 -0.04 1.46 1.37 1ia1B1 LYS 24 HD2 -0.12 -0.02 0.02 -0.04 1.69 1.53 1ia1B1 LYS 24 HD3 -0.21 0.15 0.18 -0.04 1.68 1.77 1ia1B1 LYS 24 HE2 -0.14 -0.02 0.10 -0.04 2.99 2.89 1ia1B1 LYS 24 HE3 -0.10 -0.02 0.04 -0.04 2.99 2.88 1ia1B1 MET 25 H -0.25 0.18 0.19 -0.55 8.47 8.04 1ia1B1 MET 25 HA -0.58 0.18 0.71 -0.75 4.52 4.08 1ia1B1 MET 25 HB2 -0.40 0.04 0.22 -0.04 2.15 1.96 1ia1B1 MET 25 HB3 -0.96 -0.03 0.11 -0.04 2.03 1.11 1ia1B1 MET 25 HG2 -0.32 0.19 0.13 -0.04 2.63 2.59 1ia1B1 MET 25 HG3 -0.24 -0.08 0.04 -0.04 2.56 2.24 1ia1B1 MET 25 HE3 -0.17 0.01 0.06 -0.04 2.10 1.95 1ia1B1 PRO 26 HA -0.27 0.13 0.41 -0.51 4.44 4.20 1ia1B1 PRO 26 HB2 -0.19 -0.01 -0.08 -0.04 2.28 1.96 1ia1B1 PRO 26 HB3 -0.21 0.16 0.05 -0.04 2.02 1.98 1ia1B1 PRO 26 HG2 -0.57 0.02 -0.18 -0.04 2.03 1.26 1ia1B1 PRO 26 HG3 -0.36 -0.04 -0.17 -0.04 2.03 1.42 1ia1B1 PRO 26 HD2 -2.50 0.12 0.01 -0.04 3.68 1.27 1ia1B1 PRO 26 HD3 -0.78 0.18 0.09 -0.04 3.65 3.11 1ia1B1 TRP 27 H -1.16 0.17 -0.52 -0.55 7.97 5.91 1ia1B1 TRP 27 HA -0.12 0.17 0.64 -0.75 4.62 4.56 1ia1B1 TRP 27 HB2 -0.62 -0.06 -0.16 -0.04 3.23 2.35 1ia1B1 TRP 27 HB3 -0.75 0.09 -0.16 -0.04 3.23 2.37 1ia1B1 TRP 27 HD1 -0.28 -0.11 -0.33 -0.04 7.22 6.46 1ia1B1 TRP 27 HE1 -0.22 0.01 -0.09 -0.04 10.20 9.87 1ia1B1 TRP 27 HE3 -0.19 0.08 -0.32 -0.04 7.59 7.13 1ia1B1 TRP 27 HZ2 -0.15 0.22 -0.11 -0.04 7.44 7.35 1ia1B1 TRP 27 HZ3 -0.08 0.02 -0.15 -0.04 7.13 6.87 1ia1B1 TRP 27 HH2 -0.12 0.23 0.03 -0.04 7.19 7.29 1ia1B1 ARG 28 H 0.10 0.23 -0.04 -0.55 8.46 8.20 1ia1B1 ARG 28 HA 0.02 0.21 0.85 -0.75 4.34 4.67 1ia1B1 ARG 28 HB2 0.00 0.05 -0.09 -0.04 1.90 1.82 1ia1B1 ARG 28 HB3 0.04 -0.03 0.13 -0.04 1.80 1.89 1ia1B1 ARG 28 HG2 -0.00 -0.02 -0.01 -0.04 1.67 1.59 1ia1B1 ARG 28 HG3 -0.03 0.07 0.00 -0.04 1.67 1.67 1ia1B1 ARG 28 HD2 -0.02 0.05 -0.03 -0.04 3.22 3.18 1ia1B1 ARG 28 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1ia1B1 LEU 29 H 0.09 0.28 -0.04 -0.55 8.37 8.16 1ia1B1 LEU 29 HA 0.06 0.13 0.85 -0.75 4.35 4.64 1ia1B1 LEU 29 HB2 -0.16 0.02 0.05 -0.04 1.64 1.50 1ia1B1 LEU 29 HB3 -0.14 -0.06 -0.05 -0.04 1.64 1.35 1ia1B1 LEU 29 HG -0.20 -0.07 -0.35 -0.04 1.64 0.98 1ia1B1 LEU 29 HD13 -1.07 0.02 -0.16 -0.04 0.93 -0.31 1ia1B1 LEU 29 HD23 -0.05 0.04 -0.08 -0.04 0.89 0.76 1ia1B1 ARG 30 H 0.08 0.25 0.09 -0.55 8.46 8.33 1ia1B1 ARG 30 HA 0.06 0.13 0.29 -0.75 4.34 4.06 1ia1B1 ARG 30 HB2 0.07 -0.00 0.12 -0.04 1.90 2.05 1ia1B1 ARG 30 HB3 0.05 0.08 0.03 -0.04 1.80 1.93 1ia1B1 ARG 30 HG2 0.04 0.03 -0.05 -0.04 1.67 1.65 1ia1B1 ARG 30 HG3 0.06 -0.01 0.04 -0.04 1.67 1.72 1ia1B1 ARG 30 HD2 0.05 0.03 0.01 -0.04 3.22 3.27 1ia1B1 ARG 30 HD3 0.05 0.00 0.03 -0.04 3.22 3.26 1ia1B1 LYS 31 H 0.16 0.11 -0.04 -0.55 8.42 8.10 1ia1B1 LYS 31 HA 0.14 0.15 0.42 -0.75 4.32 4.28 1ia1B1 LYS 31 HB2 0.25 -0.01 0.03 -0.04 1.87 2.09 1ia1B1 LYS 31 HB3 0.21 0.07 0.01 -0.04 1.79 2.03 1ia1B1 LYS 31 HG2 0.09 0.06 -0.00 -0.04 1.46 1.56 1ia1B1 LYS 31 HG3 0.09 -0.06 0.01 -0.04 1.46 1.45 1ia1B1 LYS 31 HD2 0.03 0.05 -0.00 -0.04 1.69 1.72 1ia1B1 LYS 31 HD3 0.05 -0.00 -0.03 -0.04 1.68 1.66 1ia1B1 LYS 31 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 1ia1B1 LYS 31 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 1ia1B1 GLU 32 H 0.17 0.02 -0.41 -0.55 8.60 7.84 1ia1B1 GLU 32 HA 0.33 0.07 0.25 -0.75 4.29 4.18 1ia1B1 GLU 32 HB2 -0.43 -0.07 -0.03 -0.04 2.09 1.51 1ia1B1 GLU 32 HB3 -0.09 0.09 -0.02 -0.04 1.99 1.94 1ia1B1 GLU 32 HG2 -0.08 0.00 -0.08 -0.04 2.34 2.14 1ia1B1 GLU 32 HG3 -0.50 0.00 -0.10 -0.04 2.34 1.71 1ia1B1 ILE 33 H 0.09 0.50 -0.10 -0.55 8.25 8.19 1ia1B1 ILE 33 HA 0.15 0.04 0.45 -0.75 4.18 4.06 1ia1B1 ILE 33 HB 0.06 0.07 0.07 -0.04 1.89 2.06 1ia1B1 ILE 33 HG12 -0.00 -0.00 0.03 -0.04 1.49 1.47 1ia1B1 ILE 33 HG13 0.04 0.12 0.09 -0.04 1.21 1.42 1ia1B1 ILE 33 HG23 0.06 0.01 -0.07 -0.04 0.93 0.88 1ia1B1 ILE 33 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.76 1ia1B1 ARG 34 H 0.13 0.35 -0.25 -0.55 8.46 8.14 1ia1B1 ARG 34 HA 0.07 0.05 0.50 -0.75 4.34 4.22 1ia1B1 ARG 34 HB2 0.11 0.08 0.15 -0.04 1.90 2.20 1ia1B1 ARG 34 HB3 0.07 0.00 -0.09 -0.04 1.80 1.75 1ia1B1 ARG 34 HG2 0.05 -0.01 0.00 -0.04 1.67 1.67 1ia1B1 ARG 34 HG3 0.05 -0.00 0.03 -0.04 1.67 1.70 1ia1B1 ARG 34 HD2 0.07 -0.06 -0.05 -0.04 3.22 3.15 1ia1B1 ARG 34 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.17 1ia1B1 TYR 35 H 0.25 0.51 -0.07 -0.55 8.29 8.43 1ia1B1 TYR 35 HA -0.08 0.03 0.52 -0.75 4.56 4.28 1ia1B1 TYR 35 HB2 -0.14 -0.01 0.06 -0.04 3.06 2.94 1ia1B1 TYR 35 HB3 0.03 0.10 0.13 -0.04 2.98 3.20 1ia1B1 TYR 35 HD2 -0.23 0.04 -0.13 -0.04 7.15 6.79 1ia1B1 TYR 35 HE2 -0.14 0.02 -0.14 -0.04 6.85 6.55 1ia1B1 PHE 36 H 0.32 0.56 -0.11 -0.55 8.34 8.55 1ia1B1 PHE 36 HA -0.18 -0.00 0.41 -0.75 4.62 4.09 1ia1B1 PHE 36 HB2 0.07 -0.05 0.05 -0.04 3.15 3.18 1ia1B1 PHE 36 HB3 0.02 0.09 0.16 -0.04 3.06 3.30 1ia1B1 PHE 36 HD2 -0.02 0.00 -0.08 -0.04 7.28 7.14 1ia1B1 PHE 36 HE2 0.00 0.01 -0.06 -0.04 7.38 7.29 1ia1B1 PHE 36 HZ 0.02 -0.02 -0.05 -0.04 7.32 7.23 1ia1B1 LYS 37 H 0.07 0.56 -0.15 -0.55 8.42 8.34 1ia1B1 LYS 37 HA -0.29 0.04 0.42 -0.75 4.32 3.73 1ia1B1 LYS 37 HB2 0.05 0.01 0.12 -0.04 1.87 2.01 1ia1B1 LYS 37 HB3 -0.02 0.06 0.16 -0.04 1.79 1.96 1ia1B1 LYS 37 HG2 -0.07 0.01 -0.18 -0.04 1.46 1.19 1ia1B1 LYS 37 HG3 -0.03 0.02 0.01 -0.04 1.46 1.41 1ia1B1 LYS 37 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 1ia1B1 LYS 37 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.59 1ia1B1 LYS 37 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 1ia1B1 LYS 37 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95 1ia1B1 ASP 38 H -0.12 0.60 -0.09 -0.55 8.40 8.25 1ia1B1 ASP 38 HA -0.12 0.00 0.46 -0.75 4.63 4.22 1ia1B1 ASP 38 HB2 -0.14 0.06 0.21 -0.04 2.71 2.80 1ia1B1 ASP 38 HB3 -0.10 -0.04 0.03 -0.04 2.70 2.55 1ia1B1 VAL 39 H -0.44 0.62 -0.06 -0.55 8.24 7.81 1ia1B1 VAL 39 HA -0.23 0.06 0.36 -0.75 4.13 3.57 1ia1B1 VAL 39 HB -0.64 0.03 0.07 -0.04 2.12 1.54 1ia1B1 VAL 39 HG13 -0.15 -0.01 -0.15 -0.04 0.97 0.62 1ia1B1 VAL 39 HG23 -0.79 0.00 -0.01 -0.04 0.95 0.11 1ia1B1 THR 40 H -0.62 0.50 -0.18 -0.55 8.28 7.43 1ia1B1 THR 40 HA -1.07 0.05 0.37 -0.75 4.39 2.98 1ia1B1 THR 40 HB -0.52 -0.07 0.01 -0.04 4.32 3.70 1ia1B1 THR 40 HG23 -1.07 -0.03 -0.03 -0.04 1.22 0.05 1ia1B1 THR 41 H -0.25 0.27 -0.42 -0.55 8.28 7.33 1ia1B1 THR 41 HA -0.08 0.13 0.78 -0.75 4.39 4.47 1ia1B1 THR 41 HB -0.10 0.00 0.07 -0.04 4.32 4.25 1ia1B1 THR 41 HG23 -0.04 -0.03 -0.03 -0.04 1.22 1.07 1ia1B1 ARG 42 H -0.11 0.50 0.04 -0.55 8.46 8.34 1ia1B1 ARG 42 HA -0.04 -0.10 0.49 -0.75 4.34 3.94 1ia1B1 ARG 42 HB2 -0.07 -0.01 0.14 -0.04 1.90 1.92 1ia1B1 ARG 42 HB3 -0.07 0.08 0.10 -0.04 1.80 1.87 1ia1B1 ARG 42 HG2 -0.05 0.05 -0.36 -0.04 1.67 1.27 1ia1B1 ARG 42 HG3 -0.04 -0.08 0.02 -0.04 1.67 1.53 1ia1B1 ARG 42 HD2 -0.04 -0.13 0.01 -0.04 3.22 3.02 1ia1B1 ARG 42 HD3 -0.05 0.09 -0.10 -0.04 3.22 3.13 1ia1B1 THR 43 H -0.03 0.14 0.22 -0.55 8.28 8.06 1ia1B1 THR 43 HA -0.03 0.18 0.83 -0.75 4.39 4.62 1ia1B1 THR 43 HB -0.02 -0.16 0.07 -0.04 4.32 4.17 1ia1B1 THR 43 HG23 0.00 0.05 -0.34 -0.04 1.22 0.90 1ia1B1 THR 44 H -0.03 0.13 0.14 -0.55 8.28 7.97 1ia1B1 THR 44 HA -0.03 0.15 0.54 -0.75 4.39 4.29 1ia1B1 THR 44 HB -0.03 -0.01 0.11 -0.04 4.32 4.35 1ia1B1 THR 44 HG23 -0.06 0.02 -0.01 -0.04 1.22 1.13 1ia1B1 LYS 45 H -0.02 0.14 -0.08 -0.55 8.42 7.90 1ia1B1 LYS 45 HA -0.01 0.15 0.67 -0.75 4.32 4.37 1ia1B1 LYS 45 HB2 -0.01 0.11 0.07 -0.04 1.87 2.00 1ia1B1 LYS 45 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.75 1ia1B1 LYS 45 HG2 -0.01 -0.13 -0.09 -0.04 1.46 1.19 1ia1B1 LYS 45 HG3 -0.01 0.07 -0.10 -0.04 1.46 1.38 1ia1B1 LYS 45 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1ia1B1 LYS 45 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 1ia1B1 PRO 46 HA -0.01 0.07 0.48 -0.51 4.44 4.48 1ia1B1 PRO 46 HB2 -0.00 0.03 -0.01 -0.04 2.28 2.26 1ia1B1 PRO 46 HB3 -0.00 0.01 0.13 -0.04 2.02 2.11 1ia1B1 PRO 46 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 1ia1B1 PRO 46 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 1ia1B1 PRO 46 HD2 -0.01 0.11 0.18 -0.04 3.68 3.92 1ia1B1 PRO 46 HD3 -0.01 0.16 0.23 -0.04 3.65 3.99 1ia1B1 ASN 47 H -0.00 0.13 0.21 -0.55 8.53 8.32 1ia1B1 ASN 47 HA -0.00 0.01 0.32 -0.75 4.76 4.34 1ia1B1 ASN 47 HB2 -0.00 0.17 -0.08 -0.04 2.88 2.92 1ia1B1 ASN 47 HB3 -0.00 -0.01 0.17 -0.04 2.79 2.91 1ia1B1 ASN 47 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.90 1ia1B1 ASN 47 HD22 -0.00 0.08 -0.17 -0.04 7.74 7.60 1ia1B1 THR 48 H -0.00 0.17 -0.11 -0.55 8.28 7.78 1ia1B1 THR 48 HA -0.00 0.15 0.73 -0.75 4.39 4.52 1ia1B1 THR 48 HB -0.01 -0.02 0.11 -0.04 4.32 4.36 1ia1B1 THR 48 HG23 -0.01 0.05 -0.25 -0.04 1.22 0.98 1ia1B1 ARG 49 H 0.00 0.26 0.28 -0.55 8.46 8.46 1ia1B1 ARG 49 HA 0.01 0.29 0.90 -0.75 4.34 4.78 1ia1B1 ARG 49 HB2 0.02 0.16 0.18 -0.04 1.90 2.21 1ia1B1 ARG 49 HB3 0.01 -0.02 -0.19 -0.04 1.80 1.55 1ia1B1 ARG 49 HG2 0.01 -0.02 -0.04 -0.04 1.67 1.58 1ia1B1 ARG 49 HG3 0.02 0.01 -0.31 -0.04 1.67 1.35 1ia1B1 ARG 49 HD2 0.02 -0.00 -0.19 -0.04 3.22 3.01 1ia1B1 ARG 49 HD3 0.01 -0.04 -0.14 -0.04 3.22 3.00 1ia1B1 ASN 50 H 0.04 0.34 0.34 -0.55 8.53 8.69 1ia1B1 ASN 50 HA 0.05 -0.02 0.93 -0.75 4.76 4.96 1ia1B1 ASN 50 HB2 0.12 0.24 0.15 -0.04 2.88 3.35 1ia1B1 ASN 50 HB3 0.24 0.05 0.18 -0.04 2.79 3.22 1ia1B1 ASN 50 HD21 0.09 0.44 -0.24 -0.04 7.03 7.28 1ia1B1 ASN 50 HD22 0.10 0.39 -0.32 -0.04 7.74 7.87 1ia1B1 ALA 51 H 0.08 0.53 0.47 -0.55 8.40 8.93 1ia1B1 ALA 51 HA 0.07 0.21 1.08 -0.75 4.34 4.95 1ia1B1 ALA 51 HB3 0.05 -0.02 0.03 -0.04 1.41 1.42 1ia1B1 VAL 52 H 0.09 0.82 0.43 -0.55 8.24 9.04 1ia1B1 VAL 52 HA 0.19 0.27 1.06 -0.75 4.13 4.91 1ia1B1 VAL 52 HB 0.18 -0.06 0.05 -0.04 2.12 2.24 1ia1B1 VAL 52 HG13 0.09 0.01 -0.14 -0.04 0.97 0.89 1ia1B1 VAL 52 HG23 0.14 -0.01 -0.02 -0.04 0.95 1.01 1ia1B1 ILE 53 H 0.14 0.72 0.46 -0.55 8.25 9.02 1ia1B1 ILE 53 HA 0.05 0.28 1.01 -0.75 4.18 4.77 1ia1B1 ILE 53 HB 0.07 -0.04 0.09 -0.04 1.89 1.97 1ia1B1 ILE 53 HG12 0.04 0.02 -0.09 -0.04 1.49 1.42 1ia1B1 ILE 53 HG13 0.06 -0.00 -0.37 -0.04 1.21 0.86 1ia1B1 ILE 53 HG23 0.03 -0.04 -0.15 -0.04 0.93 0.72 1ia1B1 ILE 53 HD13 0.04 0.00 -0.22 -0.04 0.88 0.66 1ia1B1 MET 54 H 0.04 0.69 0.44 -0.55 8.47 9.08 1ia1B1 MET 54 HA 0.00 0.26 0.95 -0.75 4.52 4.98 1ia1B1 MET 54 HB2 0.07 -0.07 -0.01 -0.04 2.15 2.10 1ia1B1 MET 54 HB3 0.12 0.05 -0.25 -0.04 2.03 1.90 1ia1B1 MET 54 HG2 0.11 0.12 0.02 -0.04 2.63 2.84 1ia1B1 MET 54 HG3 0.17 0.01 -0.27 -0.04 2.56 2.43 1ia1B1 MET 54 HE3 0.27 0.00 -0.12 -0.04 2.10 2.20 1ia1B1 GLY 55 H -0.03 0.43 0.50 -0.55 8.43 8.79 1ia1B1 GLY 55 HA2 -0.03 0.14 0.60 -0.51 4.01 4.21 1ia1B1 GLY 55 HA3 -0.03 -0.16 0.47 -0.51 4.01 3.77 1ia1B1 ARG 56 H -0.06 0.28 0.34 -0.55 8.46 8.47 1ia1B1 ARG 56 HA 0.07 0.13 0.35 -0.75 4.34 4.14 1ia1B1 ARG 56 HB2 -0.21 0.18 0.22 -0.04 1.90 2.05 1ia1B1 ARG 56 HB3 -0.08 -0.09 0.16 -0.04 1.80 1.75 1ia1B1 ARG 56 HG2 0.09 -0.01 -0.10 -0.04 1.67 1.61 1ia1B1 ARG 56 HG3 0.00 0.05 0.01 -0.04 1.67 1.70 1ia1B1 ARG 56 HD2 -0.00 0.06 -0.03 -0.04 3.22 3.21 1ia1B1 ARG 56 HD3 -0.21 -0.03 0.00 -0.04 3.22 2.93 1ia1B1 LYS 57 H -0.00 -0.01 -0.10 -0.55 8.42 7.76 1ia1B1 LYS 57 HA 0.02 0.18 0.48 -0.75 4.32 4.24 1ia1B1 LYS 57 HB2 -0.03 -0.14 0.06 -0.04 1.87 1.72 1ia1B1 LYS 57 HB3 -0.03 0.12 -0.00 -0.04 1.79 1.84 1ia1B1 LYS 57 HG2 -0.02 0.10 0.02 -0.04 1.46 1.52 1ia1B1 LYS 57 HG3 -0.03 -0.11 0.08 -0.04 1.46 1.37 1ia1B1 LYS 57 HD2 -0.03 -0.08 0.03 -0.04 1.69 1.56 1ia1B1 LYS 57 HD3 -0.04 0.08 0.01 -0.04 1.68 1.69 1ia1B1 LYS 57 HE2 -0.03 0.07 0.01 -0.04 2.99 3.00 1ia1B1 LYS 57 HE3 -0.04 -0.05 0.03 -0.04 2.99 2.89 1ia1B1 THR 58 H 0.02 -0.07 -0.18 -0.55 8.28 7.50 1ia1B1 THR 58 HA -0.01 0.14 0.51 -0.75 4.39 4.26 1ia1B1 THR 58 HB 0.04 0.05 -0.05 -0.04 4.32 4.32 1ia1B1 THR 58 HG23 0.01 0.05 -0.20 -0.04 1.22 1.04 1ia1B1 TRP 59 H 0.25 0.37 -0.21 -0.55 7.97 7.84 1ia1B1 TRP 59 HA 0.02 0.06 0.39 -0.75 4.62 4.34 1ia1B1 TRP 59 HB2 0.04 -0.02 -0.00 -0.04 3.23 3.20 1ia1B1 TRP 59 HB3 0.02 0.04 0.11 -0.04 3.23 3.36 1ia1B1 TRP 59 HD1 0.06 -0.02 -0.12 -0.04 7.22 7.11 1ia1B1 TRP 59 HE1 0.09 -0.01 -0.09 -0.04 10.20 10.15 1ia1B1 TRP 59 HE3 0.06 -0.01 -0.04 -0.04 7.59 7.57 1ia1B1 TRP 59 HZ2 0.06 0.01 -0.09 -0.04 7.44 7.38 1ia1B1 TRP 59 HZ3 0.06 -0.05 0.03 -0.04 7.13 7.13 1ia1B1 TRP 59 HH2 0.05 0.02 -0.06 -0.04 7.19 7.16 1ia1B1 GLU 60 H 0.18 0.48 -0.14 -0.55 8.60 8.57 1ia1B1 GLU 60 HA -0.18 0.08 0.48 -0.75 4.29 3.91 1ia1B1 GLU 60 HB2 0.05 0.02 0.14 -0.04 2.09 2.26 1ia1B1 GLU 60 HB3 0.00 -0.04 0.04 -0.04 1.99 1.96 1ia1B1 GLU 60 HG2 0.15 0.01 0.03 -0.04 2.34 2.49 1ia1B1 GLU 60 HG3 0.31 0.05 0.07 -0.04 2.34 2.73 1ia1B1 SER 61 H -0.05 0.24 -0.59 -0.55 8.46 7.52 1ia1B1 SER 61 HA -0.07 0.02 0.52 -0.75 4.49 4.21 1ia1B1 SER 61 HB2 -0.08 -0.01 0.19 -0.04 3.95 4.01 1ia1B1 SER 61 HB3 -0.06 0.02 0.16 -0.04 3.93 4.01 1ia1B1 ILE 62 H -0.21 0.44 -0.46 -0.55 8.25 7.47 1ia1B1 ILE 62 HA -0.09 0.08 0.69 -0.75 4.18 4.11 1ia1B1 ILE 62 HB -0.41 0.05 0.03 -0.04 1.89 1.52 1ia1B1 ILE 62 HG12 -0.07 -0.05 -0.04 -0.04 1.49 1.29 1ia1B1 ILE 62 HG13 -0.11 0.14 0.04 -0.04 1.21 1.24 1ia1B1 ILE 62 HG23 -0.06 0.03 -0.25 -0.04 0.93 0.61 1ia1B1 ILE 62 HD13 -0.10 -0.03 -0.02 -0.04 0.88 0.70 1ia1B1 PRO 63 HA -0.04 0.05 0.41 -0.51 4.44 4.35 1ia1B1 PRO 63 HB2 0.32 -0.10 0.04 -0.04 2.28 2.50 1ia1B1 PRO 63 HB3 0.08 0.02 0.08 -0.04 2.02 2.16 1ia1B1 PRO 63 HG2 0.22 0.02 0.09 -0.04 2.03 2.32 1ia1B1 PRO 63 HG3 0.06 0.07 0.09 -0.04 2.03 2.21 1ia1B1 PRO 63 HD2 0.07 0.07 0.20 -0.04 3.68 3.98 1ia1B1 PRO 63 HD3 -0.02 0.37 0.29 -0.04 3.65 4.25 1ia1B1 GLN 64 H -0.09 0.13 0.17 -0.55 8.47 8.13 1ia1B1 GLN 64 HA -0.18 0.16 0.25 -0.75 4.36 3.83 1ia1B1 GLN 64 HB2 -0.07 0.04 0.10 -0.04 2.15 2.18 1ia1B1 GLN 64 HB3 -0.08 0.01 0.16 -0.04 2.02 2.06 1ia1B1 GLN 64 HG2 -0.09 -0.07 -0.06 -0.04 2.40 2.13 1ia1B1 GLN 64 HG3 -0.07 0.04 -0.15 -0.04 2.39 2.18 1ia1B1 GLN 64 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 1ia1B1 GLN 64 HE22 -0.04 0.02 -0.05 -0.04 7.69 7.58 1ia1B1 LYS 65 H -0.23 0.01 -0.40 -0.55 8.42 7.25 1ia1B1 LYS 65 HA -0.21 0.15 0.61 -0.75 4.32 4.12 1ia1B1 LYS 65 HB2 -0.88 0.00 -0.04 -0.04 1.87 0.91 1ia1B1 LYS 65 HB3 -0.34 0.02 0.11 -0.04 1.79 1.54 1ia1B1 LYS 65 HG2 -0.22 0.01 0.00 -0.04 1.46 1.21 1ia1B1 LYS 65 HG3 -0.18 -0.03 -0.03 -0.04 1.46 1.17 1ia1B1 LYS 65 HD2 -0.43 0.00 -0.06 -0.04 1.69 1.16 1ia1B1 LYS 65 HD3 -0.26 0.00 -0.02 -0.04 1.68 1.36 1ia1B1 LYS 65 HE2 -0.06 0.02 0.00 -0.04 2.99 2.92 1ia1B1 LYS 65 HE3 -0.09 0.04 -0.00 -0.04 2.99 2.90 1ia1B1 PHE 66 H -0.15 0.50 -0.20 -0.55 8.34 7.94 1ia1B1 PHE 66 HA -0.03 0.18 0.71 -0.75 4.62 4.71 1ia1B1 PHE 66 HB2 -0.08 0.09 0.03 -0.04 3.15 3.15 1ia1B1 PHE 66 HB3 -0.04 -0.03 0.11 -0.04 3.06 3.06 1ia1B1 PHE 66 HD2 -0.04 0.05 -0.02 -0.04 7.28 7.23 1ia1B1 PHE 66 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.26 1ia1B1 PHE 66 HZ -0.01 -0.03 -0.04 -0.04 7.32 7.20 1ia1B1 ARG 67 H -0.09 0.25 -0.44 -0.55 8.46 7.63 1ia1B1 ARG 67 HA -0.01 0.04 0.56 -0.75 4.34 4.17 1ia1B1 ARG 67 HB2 -0.64 -0.10 0.05 -0.04 1.90 1.18 1ia1B1 ARG 67 HB3 -0.48 0.03 -0.18 -0.04 1.80 1.12 1ia1B1 ARG 67 HG2 -0.30 -0.02 -0.08 -0.04 1.67 1.24 1ia1B1 ARG 67 HG3 -0.34 -0.03 -0.12 -0.04 1.67 1.14 1ia1B1 ARG 67 HD2 -2.45 -0.06 -0.07 -0.04 3.22 0.60 1ia1B1 ARG 67 HD3 -0.74 0.22 -0.20 -0.04 3.22 2.47 1ia1B1 PRO 68 HA 0.36 -0.00 0.32 -0.51 4.44 4.61 1ia1B1 PRO 68 HB2 0.22 0.23 -0.03 -0.04 2.28 2.65 1ia1B1 PRO 68 HB3 0.35 -0.05 0.03 -0.04 2.02 2.31 1ia1B1 PRO 68 HG2 0.11 0.05 -0.17 -0.04 2.03 1.98 1ia1B1 PRO 68 HG3 0.12 -0.08 -0.03 -0.04 2.03 1.99 1ia1B1 PRO 68 HD2 0.09 0.14 0.27 -0.04 3.68 4.13 1ia1B1 PRO 68 HD3 0.17 0.01 0.13 -0.04 3.65 3.92 1ia1B1 LEU 69 H 0.25 0.02 0.10 -0.55 8.37 8.19 1ia1B1 LEU 69 HA 0.11 0.15 0.48 -0.75 4.35 4.32 1ia1B1 LEU 69 HB2 0.16 -0.04 0.11 -0.04 1.64 1.83 1ia1B1 LEU 69 HB3 0.12 0.07 0.04 -0.04 1.64 1.84 1ia1B1 LEU 69 HG 0.21 -0.10 0.07 -0.04 1.64 1.78 1ia1B1 LEU 69 HD13 0.25 -0.01 -0.04 -0.04 0.93 1.09 1ia1B1 LEU 69 HD23 0.10 0.04 -0.00 -0.04 0.89 0.99 1ia1B1 PRO 70 HA 0.06 0.05 0.46 -0.51 4.44 4.50 1ia1B1 PRO 70 HB2 0.03 -0.00 -0.07 -0.04 2.28 2.20 1ia1B1 PRO 70 HB3 0.05 0.02 0.07 -0.04 2.02 2.12 1ia1B1 PRO 70 HG2 0.04 -0.01 0.05 -0.04 2.03 2.07 1ia1B1 PRO 70 HG3 0.07 0.03 0.06 -0.04 2.03 2.15 1ia1B1 PRO 70 HD2 0.07 0.02 0.21 -0.04 3.68 3.94 1ia1B1 PRO 70 HD3 0.09 0.30 0.23 -0.04 3.65 4.24 1ia1B1 ASP 71 H 0.03 0.09 0.16 -0.55 8.40 8.14 1ia1B1 ASP 71 HA 0.02 -0.04 0.33 -0.75 4.63 4.18 1ia1B1 ASP 71 HB2 -0.01 0.20 0.06 -0.04 2.71 2.92 1ia1B1 ASP 71 HB3 -0.00 0.01 0.20 -0.04 2.70 2.87 1ia1B1 ARG 72 H 0.04 0.26 -0.36 -0.55 8.46 7.84 1ia1B1 ARG 72 HA 0.03 0.19 0.88 -0.75 4.34 4.68 1ia1B1 ARG 72 HB2 0.05 -0.03 -0.21 -0.04 1.90 1.66 1ia1B1 ARG 72 HB3 0.05 -0.03 -0.13 -0.04 1.80 1.66 1ia1B1 ARG 72 HG2 0.01 0.12 -0.09 -0.04 1.67 1.67 1ia1B1 ARG 72 HG3 -0.01 0.06 -0.47 -0.04 1.67 1.20 1ia1B1 ARG 72 HD2 -0.05 -0.12 -0.21 -0.04 3.22 2.79 1ia1B1 ARG 72 HD3 -0.16 -0.01 -0.45 -0.04 3.22 2.55 1ia1B1 LEU 73 H 0.04 0.64 0.39 -0.55 8.37 8.90 1ia1B1 LEU 73 HA 0.03 0.09 0.70 -0.75 4.35 4.43 1ia1B1 LEU 73 HB2 0.02 0.04 0.06 -0.04 1.64 1.72 1ia1B1 LEU 73 HB3 0.04 -0.06 0.17 -0.04 1.64 1.74 1ia1B1 LEU 73 HG 0.02 -0.05 -0.34 -0.04 1.64 1.23 1ia1B1 LEU 73 HD13 0.00 0.02 -0.13 -0.04 0.93 0.79 1ia1B1 LEU 73 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.79 1ia1B1 ASN 74 H 0.04 0.69 0.34 -0.55 8.53 9.06 1ia1B1 ASN 74 HA 0.09 0.18 0.89 -0.75 4.76 5.16 1ia1B1 ASN 74 HB2 0.07 0.05 0.33 -0.04 2.88 3.30 1ia1B1 ASN 74 HB3 0.11 -0.09 0.01 -0.04 2.79 2.78 1ia1B1 ASN 74 HD21 0.14 0.37 0.04 -0.04 7.03 7.54 1ia1B1 ASN 74 HD22 0.11 0.01 -0.16 -0.04 7.74 7.66 1ia1B1 ILE 75 H 0.03 0.72 0.44 -0.55 8.25 8.89 1ia1B1 ILE 75 HA -0.05 0.23 0.92 -0.75 4.18 4.53 1ia1B1 ILE 75 HB 0.02 -0.05 0.15 -0.04 1.89 1.96 1ia1B1 ILE 75 HG12 -0.01 0.00 -0.13 -0.04 1.49 1.31 1ia1B1 ILE 75 HG13 0.01 -0.01 -0.40 -0.04 1.21 0.77 1ia1B1 ILE 75 HG23 0.00 -0.03 -0.15 -0.04 0.93 0.71 1ia1B1 ILE 75 HD13 0.02 0.03 -0.14 -0.04 0.88 0.74 1ia1B1 ILE 76 H -0.09 0.67 0.43 -0.55 8.25 8.72 1ia1B1 ILE 76 HA -0.05 0.30 1.05 -0.75 4.18 4.72 1ia1B1 ILE 76 HB -0.28 -0.02 0.11 -0.04 1.89 1.66 1ia1B1 ILE 76 HG12 -1.39 -0.01 -0.09 -0.04 1.49 -0.04 1ia1B1 ILE 76 HG13 -0.33 0.05 -0.31 -0.04 1.21 0.58 1ia1B1 ILE 76 HG23 -0.15 -0.01 -0.19 -0.04 0.93 0.54 1ia1B1 ILE 76 HD13 -0.82 0.04 -0.08 -0.04 0.88 -0.02 1ia1B1 LEU 77 H -0.02 0.52 0.35 -0.55 8.37 8.67 1ia1B1 LEU 77 HA 0.01 0.36 0.78 -0.75 4.35 4.74 1ia1B1 LEU 77 HB2 -0.04 -0.09 0.04 -0.04 1.64 1.51 1ia1B1 LEU 77 HB3 -0.04 -0.04 -0.20 -0.04 1.64 1.32 1ia1B1 LEU 77 HG 0.00 0.05 -0.24 -0.04 1.64 1.41 1ia1B1 LEU 77 HD13 -0.00 -0.01 -0.20 -0.04 0.93 0.67 1ia1B1 LEU 77 HD23 0.00 0.02 -0.39 -0.04 0.89 0.48 1ia1B1 SER 78 H -0.15 0.66 0.29 -0.55 8.46 8.73 1ia1B1 SER 78 HA -0.30 0.01 0.70 -0.75 4.49 4.15 1ia1B1 SER 78 HB2 -0.94 0.10 -0.02 -0.04 3.95 3.04 1ia1B1 SER 78 HB3 -2.16 0.07 -0.01 -0.04 3.93 1.79 1ia1B1 ARG 79 H -0.15 0.14 0.16 -0.55 8.46 8.06 1ia1B1 ARG 79 HA -0.06 0.27 0.64 -0.75 4.34 4.43 1ia1B1 ARG 79 HB2 -0.06 -0.01 0.11 -0.04 1.90 1.89 1ia1B1 ARG 79 HB3 -0.04 0.08 0.20 -0.04 1.80 1.99 1ia1B1 ARG 79 HG2 -0.04 0.08 0.06 -0.04 1.67 1.74 1ia1B1 ARG 79 HG3 -0.07 -0.12 0.08 -0.04 1.67 1.52 1ia1B1 ARG 79 HD2 -0.04 -0.01 0.04 -0.04 3.22 3.17 1ia1B1 ARG 79 HD3 -0.03 0.05 0.06 -0.04 3.22 3.26 1ia1B1 SER 80 H -0.22 -0.07 -0.39 -0.55 8.46 7.23 1ia1B1 SER 80 HA -0.02 0.23 0.71 -0.75 4.49 4.66 1ia1B1 SER 80 HB2 -0.14 -0.06 -0.03 -0.04 3.95 3.69 1ia1B1 SER 80 HB3 -0.00 0.05 0.07 -0.04 3.93 4.00 1ia1B1 TYR 81 H -0.06 0.26 -0.29 -0.55 8.29 7.64 1ia1B1 TYR 81 HA -0.01 0.16 0.77 -0.75 4.56 4.72 1ia1B1 TYR 81 HB2 -0.08 0.08 -0.23 -0.04 3.06 2.79 1ia1B1 TYR 81 HB3 -0.02 0.17 -0.24 -0.04 2.98 2.85 1ia1B1 TYR 81 HD2 -0.16 0.08 -0.04 -0.04 7.15 6.98 1ia1B1 TYR 81 HE2 -0.36 0.02 -0.17 -0.04 6.85 6.30 1ia1B1 GLU 82 H 0.13 0.18 0.11 -0.55 8.60 8.46 1ia1B1 GLU 82 HA 0.05 0.10 0.69 -0.75 4.29 4.38 1ia1B1 GLU 82 HB2 0.04 -0.04 0.06 -0.04 2.09 2.11 1ia1B1 GLU 82 HB3 0.02 0.15 -0.22 -0.04 1.99 1.89 1ia1B1 GLU 82 HG2 0.02 -0.00 -0.02 -0.04 2.34 2.30 1ia1B1 GLU 82 HG3 0.02 0.00 0.01 -0.04 2.34 2.33 1ia1B1 ASN 83 H 0.03 0.09 0.07 -0.55 8.53 8.17 1ia1B1 ASN 83 HA 0.02 0.20 0.43 -0.75 4.76 4.66 1ia1B1 ASN 83 HB2 0.01 0.00 0.16 -0.04 2.88 3.01 1ia1B1 ASN 83 HB3 0.00 0.09 0.03 -0.04 2.79 2.87 1ia1B1 ASN 83 HD21 0.01 -0.09 0.02 -0.04 7.03 6.94 1ia1B1 ASN 83 HD22 0.01 0.09 0.03 -0.04 7.74 7.82 1ia1B1 GLU 84 H -0.02 0.58 0.38 -0.55 8.60 8.99 1ia1B1 GLU 84 HA -0.05 0.06 0.63 -0.75 4.29 4.18 1ia1B1 GLU 84 HB2 -0.06 0.08 -0.39 -0.04 2.09 1.69 1ia1B1 GLU 84 HB3 -0.15 -0.08 0.05 -0.04 1.99 1.76 1ia1B1 GLU 84 HG2 -0.14 0.06 -0.38 -0.04 2.34 1.84 1ia1B1 GLU 84 HG3 -0.07 0.02 0.00 -0.04 2.34 2.24 1ia1B1 ILE 85 H -0.06 0.18 0.13 -0.55 8.25 7.95 1ia1B1 ILE 85 HA -0.09 0.12 0.93 -0.75 4.18 4.39 1ia1B1 ILE 85 HB -0.04 -0.02 0.15 -0.04 1.89 1.94 1ia1B1 ILE 85 HG12 -0.04 0.06 -0.03 -0.04 1.49 1.45 1ia1B1 ILE 85 HG13 -0.04 -0.10 -0.07 -0.04 1.21 0.96 1ia1B1 ILE 85 HG23 -0.04 0.02 -0.17 -0.04 0.93 0.70 1ia1B1 ILE 85 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.80 1ia1B1 ILE 86 H -0.16 0.46 0.36 -0.55 8.25 8.36 1ia1B1 ILE 86 HA -0.14 0.06 0.62 -0.75 4.18 3.97 1ia1B1 ILE 86 HB -0.20 0.04 0.12 -0.04 1.89 1.81 1ia1B1 ILE 86 HG12 -0.31 0.00 -0.03 -0.04 1.49 1.11 1ia1B1 ILE 86 HG13 -0.38 -0.04 -0.18 -0.04 1.21 0.56 1ia1B1 ILE 86 HG23 -0.11 -0.01 -0.08 -0.04 0.93 0.68 1ia1B1 ILE 86 HD13 -0.98 -0.01 -0.08 -0.04 0.88 -0.23 1ia1B1 ASP 87 H -0.07 0.37 0.27 -0.55 8.40 8.42 1ia1B1 ASP 87 HA -0.03 0.18 0.45 -0.75 4.63 4.47 1ia1B1 ASP 87 HB2 -0.01 -0.05 0.21 -0.04 2.71 2.82 1ia1B1 ASP 87 HB3 -0.03 0.18 -0.05 -0.04 2.70 2.76 1ia1B1 ASP 88 H -0.01 0.17 0.14 -0.55 8.40 8.16 1ia1B1 ASP 88 HA -0.01 0.12 0.37 -0.75 4.63 4.36 1ia1B1 ASP 88 HB2 -0.00 -0.02 0.13 -0.04 2.71 2.78 1ia1B1 ASP 88 HB3 0.00 0.02 0.06 -0.04 2.70 2.74 1ia1B1 ASN 89 H 0.00 -0.06 -0.32 -0.55 8.53 7.61 1ia1B1 ASN 89 HA 0.02 0.28 1.00 -0.75 4.76 5.31 1ia1B1 ASN 89 HB2 0.05 -0.04 -0.03 -0.04 2.88 2.81 1ia1B1 ASN 89 HB3 0.07 0.12 0.10 -0.04 2.79 3.04 1ia1B1 ASN 89 HD21 0.02 -0.02 -0.17 -0.04 7.03 6.82 1ia1B1 ASN 89 HD22 0.03 0.14 -0.15 -0.04 7.74 7.72 1ia1B1 ILE 90 H -0.03 0.09 -0.03 -0.55 8.25 7.74 1ia1B1 ILE 90 HA -0.07 0.46 1.04 -0.75 4.18 4.86 1ia1B1 ILE 90 HB -0.08 -0.15 0.10 -0.04 1.89 1.73 1ia1B1 ILE 90 HG12 0.09 0.09 -0.01 -0.04 1.49 1.61 1ia1B1 ILE 90 HG13 0.07 -0.11 -0.43 -0.04 1.21 0.69 1ia1B1 ILE 90 HG23 -0.29 -0.00 -0.14 -0.04 0.93 0.45 1ia1B1 ILE 90 HD13 0.19 0.01 -0.07 -0.04 0.88 0.96 1ia1B1 ILE 91 H -0.10 0.68 0.45 -0.55 8.25 8.73 1ia1B1 ILE 91 HA -0.11 0.12 1.14 -0.75 4.18 4.58 1ia1B1 ILE 91 HB -0.03 -0.02 0.04 -0.04 1.89 1.83 1ia1B1 ILE 91 HG12 -0.05 -0.02 -0.01 -0.04 1.49 1.36 1ia1B1 ILE 91 HG13 -0.04 -0.05 -0.45 -0.04 1.21 0.63 1ia1B1 ILE 91 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.66 1ia1B1 ILE 91 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.77 1ia1B1 HIS 92 H -0.07 0.72 0.43 -0.55 8.41 8.94 1ia1B1 HIS 92 HA -0.21 0.20 0.91 -0.75 4.63 4.78 1ia1B1 HIS 92 HB2 -0.32 0.05 0.26 -0.04 3.26 3.22 1ia1B1 HIS 92 HB3 -0.56 0.00 -0.01 -0.04 3.20 2.59 1ia1B1 HIS 92 HD2 -0.50 0.03 -0.21 -0.04 6.97 6.24 1ia1B1 HIS 92 HE1 -0.37 0.00 -0.04 -0.04 7.75 7.30 1ia1B1 ALA 93 H 0.13 0.64 0.32 -0.55 8.40 8.95 1ia1B1 ALA 93 HA 0.05 0.09 0.78 -0.75 4.34 4.51 1ia1B1 ALA 93 HB3 0.03 0.00 -0.13 -0.04 1.41 1.27 1ia1B1 SER 94 H 0.05 0.12 0.04 -0.55 8.46 8.12 1ia1B1 SER 94 HA 0.04 0.33 0.79 -0.75 4.49 4.89 1ia1B1 SER 94 HB2 0.03 0.09 0.14 -0.04 3.95 4.16 1ia1B1 SER 94 HB3 0.06 0.15 -0.09 -0.04 3.93 4.01 1ia1B1 SER 95 H 0.02 0.15 -0.06 -0.55 8.46 8.02 1ia1B1 SER 95 HA -0.00 0.19 0.50 -0.75 4.49 4.42 1ia1B1 SER 95 HB2 0.00 -0.02 0.11 -0.04 3.95 4.01 1ia1B1 SER 95 HB3 0.01 0.23 -0.17 -0.04 3.93 3.95 1ia1B1 ILE 96 H 0.01 0.24 0.08 -0.55 8.25 8.03 1ia1B1 ILE 96 HA 0.01 0.11 0.39 -0.75 4.18 3.93 1ia1B1 ILE 96 HB 0.01 0.01 0.09 -0.04 1.89 1.97 1ia1B1 ILE 96 HG12 0.01 0.03 -0.07 -0.04 1.49 1.43 1ia1B1 ILE 96 HG13 0.00 -0.11 -0.05 -0.04 1.21 1.02 1ia1B1 ILE 96 HG23 0.02 0.05 -0.15 -0.04 0.93 0.81 1ia1B1 ILE 96 HD13 0.02 0.03 -0.07 -0.04 0.88 0.82 1ia1B1 GLU 97 H 0.01 0.09 -0.12 -0.55 8.60 8.03 1ia1B1 GLU 97 HA 0.01 0.14 0.29 -0.75 4.29 3.98 1ia1B1 GLU 97 HB2 0.01 -0.05 0.01 -0.04 2.09 2.01 1ia1B1 GLU 97 HB3 0.01 0.10 -0.03 -0.04 1.99 2.03 1ia1B1 GLU 97 HG2 0.01 0.08 -0.00 -0.04 2.34 2.38 1ia1B1 GLU 97 HG3 0.01 0.06 -0.00 -0.04 2.34 2.37 1ia1B1 SER 98 H 0.01 -0.01 -0.38 -0.55 8.46 7.53 1ia1B1 SER 98 HA 0.01 0.15 0.41 -0.75 4.49 4.30 1ia1B1 SER 98 HB2 0.01 -0.11 0.07 -0.04 3.95 3.88 1ia1B1 SER 98 HB3 0.01 0.05 -0.08 -0.04 3.93 3.87 1ia1B1 SER 99 H 0.01 0.34 -0.25 -0.55 8.46 8.02 1ia1B1 SER 99 HA 0.01 0.05 0.32 -0.75 4.49 4.12 1ia1B1 SER 99 HB2 0.02 0.00 -0.05 -0.04 3.95 3.88 1ia1B1 SER 99 HB3 0.02 -0.04 0.00 -0.04 3.93 3.87 1ia1B1 LEU 100 H 0.01 0.41 -0.37 -0.55 8.37 7.88 1ia1B1 LEU 100 HA 0.01 0.10 0.48 -0.75 4.35 4.19 1ia1B1 LEU 100 HB2 0.01 0.05 0.01 -0.04 1.64 1.67 1ia1B1 LEU 100 HB3 0.01 0.04 0.05 -0.04 1.64 1.70 1ia1B1 LEU 100 HG 0.02 -0.07 -0.15 -0.04 1.64 1.40 1ia1B1 LEU 100 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.79 1ia1B1 LEU 100 HD23 0.02 0.02 -0.12 -0.04 0.89 0.77 1ia1B1 ASN 101 H 0.01 0.29 -0.60 -0.55 8.53 7.69 1ia1B1 ASN 101 HA 0.00 0.13 0.66 -0.75 4.76 4.80 1ia1B1 ASN 101 HB2 0.01 0.05 0.15 -0.04 2.88 3.04 1ia1B1 ASN 101 HB3 0.00 -0.06 0.12 -0.04 2.79 2.82 1ia1B1 ASN 101 HD21 0.01 -0.04 -0.05 -0.04 7.03 6.90 1ia1B1 ASN 101 HD22 0.01 -0.09 -0.11 -0.04 7.74 7.50 1ia1B1 LEU 102 H 0.01 0.33 -0.34 -0.55 8.37 7.82 1ia1B1 LEU 102 HA -0.00 0.13 0.70 -0.75 4.35 4.43 1ia1B1 LEU 102 HB2 0.00 0.11 0.07 -0.04 1.64 1.78 1ia1B1 LEU 102 HB3 -0.00 -0.04 0.11 -0.04 1.64 1.67 1ia1B1 LEU 102 HG 0.00 0.06 -0.30 -0.04 1.64 1.36 1ia1B1 LEU 102 HD13 0.00 -0.05 -0.19 -0.04 0.93 0.65 1ia1B1 LEU 102 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 1ia1B1 VAL 103 H 0.00 0.20 -0.43 -0.55 8.24 7.47 1ia1B1 VAL 103 HA 0.01 0.17 0.70 -0.75 4.13 4.26 1ia1B1 VAL 103 HB 0.01 0.02 0.04 -0.04 2.12 2.14 1ia1B1 VAL 103 HG13 0.02 0.02 -0.24 -0.04 0.97 0.72 1ia1B1 VAL 103 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.75 1ia1B1 SER 104 H 0.00 0.15 -0.23 -0.55 8.46 7.83 1ia1B1 SER 104 HA -0.00 0.13 0.32 -0.75 4.49 4.19 1ia1B1 SER 104 HB2 -0.00 -0.02 -0.12 -0.04 3.95 3.77 1ia1B1 SER 104 HB3 -0.00 0.02 -0.06 -0.04 3.93 3.85 1ia1B1 ASP 105 H 0.00 0.03 -0.34 -0.55 8.40 7.54 1ia1B1 ASP 105 HA -0.00 0.20 0.77 -0.75 4.63 4.84 1ia1B1 ASP 105 HB2 0.00 0.02 0.14 -0.04 2.71 2.84 1ia1B1 ASP 105 HB3 -0.00 0.00 -0.00 -0.04 2.70 2.66 1ia1B1 VAL 106 H 0.00 0.29 -0.28 -0.55 8.24 7.70 1ia1B1 VAL 106 HA 0.00 0.26 1.02 -0.75 4.13 4.66 1ia1B1 VAL 106 HB 0.02 0.03 0.23 -0.04 2.12 2.36 1ia1B1 VAL 106 HG13 0.02 -0.04 -0.33 -0.04 0.97 0.58 1ia1B1 VAL 106 HG23 0.01 0.01 -0.20 -0.04 0.95 0.72 1ia1B1 GLU 107 H 0.00 0.51 0.33 -0.55 8.60 8.90 1ia1B1 GLU 107 HA -0.02 0.10 0.62 -0.75 4.29 4.23 1ia1B1 GLU 107 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.14 1ia1B1 GLU 107 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.05 1ia1B1 GLU 107 HG2 -0.05 0.04 -0.06 -0.04 2.34 2.23 1ia1B1 GLU 107 HG3 -0.03 0.01 0.05 -0.04 2.34 2.33 1ia1B1 ARG 108 H -0.01 0.12 0.23 -0.55 8.46 8.24 1ia1B1 ARG 108 HA -0.11 0.28 1.08 -0.75 4.34 4.84 1ia1B1 ARG 108 HB2 -0.07 0.02 0.04 -0.04 1.90 1.85 1ia1B1 ARG 108 HB3 -0.56 0.02 -0.03 -0.04 1.80 1.19 1ia1B1 ARG 108 HG2 -0.15 0.04 0.02 -0.04 1.67 1.54 1ia1B1 ARG 108 HG3 -0.12 -0.09 -0.14 -0.04 1.67 1.28 1ia1B1 ARG 108 HD2 -0.12 0.11 -0.03 -0.04 3.22 3.13 1ia1B1 ARG 108 HD3 -0.30 -0.04 -0.06 -0.04 3.22 2.78 1ia1B1 VAL 109 H -0.19 0.76 0.43 -0.55 8.24 8.70 1ia1B1 VAL 109 HA 0.00 0.13 0.91 -0.75 4.13 4.42 1ia1B1 VAL 109 HB -0.03 -0.00 0.02 -0.04 2.12 2.06 1ia1B1 VAL 109 HG13 0.04 -0.03 -0.22 -0.04 0.97 0.72 1ia1B1 VAL 109 HG23 -0.01 0.00 -0.18 -0.04 0.95 0.72 1ia1B1 PHE 110 H 0.20 0.71 0.37 -0.55 8.34 9.07 1ia1B1 PHE 110 HA 0.11 0.28 1.12 -0.75 4.62 5.38 1ia1B1 PHE 110 HB2 0.06 0.06 0.18 -0.04 3.15 3.40 1ia1B1 PHE 110 HB3 0.11 -0.05 -0.08 -0.04 3.06 3.01 1ia1B1 PHE 110 HD2 0.06 0.03 -0.11 -0.04 7.28 7.22 1ia1B1 PHE 110 HE2 0.11 0.03 -0.12 -0.04 7.38 7.36 1ia1B1 PHE 110 HZ 0.09 0.10 -0.11 -0.04 7.32 7.35 1ia1B1 ILE 111 H 0.23 0.81 0.45 -0.55 8.25 9.19 1ia1B1 ILE 111 HA 0.14 0.11 0.91 -0.75 4.18 4.59 1ia1B1 ILE 111 HB 0.22 -0.03 0.19 -0.04 1.89 2.22 1ia1B1 ILE 111 HG12 0.11 0.11 -0.09 -0.04 1.49 1.58 1ia1B1 ILE 111 HG13 0.10 0.00 -0.10 -0.04 1.21 1.17 1ia1B1 ILE 111 HG23 0.10 -0.03 -0.13 -0.04 0.93 0.82 1ia1B1 ILE 111 HD13 0.07 -0.00 -0.15 -0.04 0.88 0.76 1ia1B1 ILE 112 H 0.13 0.64 0.39 -0.55 8.25 8.86 1ia1B1 ILE 112 HA 0.30 0.32 0.93 -0.75 4.18 4.98 1ia1B1 ILE 112 HB 0.28 -0.01 0.15 -0.04 1.89 2.28 1ia1B1 ILE 112 HG12 0.17 0.09 -0.06 -0.04 1.49 1.65 1ia1B1 ILE 112 HG13 0.11 -0.08 -0.15 -0.04 1.21 1.05 1ia1B1 ILE 112 HG23 0.33 0.04 -0.13 -0.04 0.93 1.13 1ia1B1 ILE 112 HD13 0.24 0.00 -0.09 -0.04 0.88 0.99 1ia1B1 GLY 113 H -0.23 0.08 0.06 -0.55 8.43 7.80 1ia1B1 GLY 113 HA2 -1.41 0.05 0.32 -0.51 4.01 2.45 1ia1B1 GLY 113 HA3 -0.32 0.26 0.90 -0.51 4.01 4.35 1ia1B1 GLY 114 H -0.13 -0.11 0.17 -0.55 8.43 7.82 1ia1B1 GLY 114 HA2 -0.23 0.28 0.32 -0.51 4.01 3.87 1ia1B1 GLY 114 HA3 -0.11 0.07 0.36 -0.51 4.01 3.82 1ia1B1 ALA 115 H -0.02 0.22 0.10 -0.55 8.40 8.15 1ia1B1 ALA 115 HA 0.22 0.14 0.41 -0.75 4.34 4.35 1ia1B1 ALA 115 HB3 0.04 0.04 0.06 -0.04 1.41 1.51 1ia1B1 GLU 116 H -0.01 0.03 -0.14 -0.55 8.60 7.94 1ia1B1 GLU 116 HA 0.04 0.17 0.42 -0.75 4.29 4.17 1ia1B1 GLU 116 HB2 -0.00 0.02 0.10 -0.04 2.09 2.17 1ia1B1 GLU 116 HB3 -0.02 -0.10 0.05 -0.04 1.99 1.88 1ia1B1 GLU 116 HG2 0.01 0.02 -0.15 -0.04 2.34 2.18 1ia1B1 GLU 116 HG3 0.02 0.07 0.04 -0.04 2.34 2.42 1ia1B1 ILE 117 H -0.05 -0.04 -0.27 -0.55 8.25 7.34 1ia1B1 ILE 117 HA 0.00 0.06 0.28 -0.75 4.18 3.77 1ia1B1 ILE 117 HB -0.18 0.03 -0.25 -0.04 1.89 1.44 1ia1B1 ILE 117 HG12 -0.06 -0.19 0.01 -0.04 1.49 1.20 1ia1B1 ILE 117 HG13 -0.06 0.06 -0.05 -0.04 1.21 1.12 1ia1B1 ILE 117 HG23 -0.04 0.04 -0.25 -0.04 0.93 0.65 1ia1B1 ILE 117 HD13 -0.03 0.02 -0.11 -0.04 0.88 0.72 1ia1B1 TYR 118 H -0.10 0.53 -0.13 -0.55 8.29 8.04 1ia1B1 TYR 118 HA 0.12 0.05 0.44 -0.75 4.56 4.42 1ia1B1 TYR 118 HB2 0.16 0.05 0.05 -0.04 3.06 3.28 1ia1B1 TYR 118 HB3 0.51 0.01 -0.09 -0.04 2.98 3.36 1ia1B1 TYR 118 HD2 0.09 -0.04 -0.16 -0.04 7.15 7.00 1ia1B1 TYR 118 HE2 0.06 0.12 -0.13 -0.04 6.85 6.86 1ia1B1 ASN 119 H 0.22 0.57 -0.20 -0.55 8.53 8.58 1ia1B1 ASN 119 HA 0.23 0.05 0.48 -0.75 4.76 4.77 1ia1B1 ASN 119 HB2 0.11 0.03 0.17 -0.04 2.88 3.16 1ia1B1 ASN 119 HB3 0.12 0.00 0.13 -0.04 2.79 3.00 1ia1B1 ASN 119 HD21 0.09 0.11 0.11 -0.04 7.03 7.29 1ia1B1 ASN 119 HD22 0.10 -0.07 -0.01 -0.04 7.74 7.72 1ia1B1 GLU 120 H 0.09 0.35 -0.30 -0.55 8.60 8.20 1ia1B1 GLU 120 HA 0.06 0.10 0.56 -0.75 4.29 4.26 1ia1B1 GLU 120 HB2 0.04 0.04 0.07 -0.04 2.09 2.20 1ia1B1 GLU 120 HB3 0.03 -0.07 -0.01 -0.04 1.99 1.91 1ia1B1 GLU 120 HG2 0.03 0.00 0.01 -0.04 2.34 2.34 1ia1B1 GLU 120 HG3 0.04 0.04 -0.03 -0.04 2.34 2.35 1ia1B1 LEU 121 H 0.09 0.41 -0.18 -0.55 8.37 8.14 1ia1B1 LEU 121 HA 0.05 0.10 0.84 -0.75 4.35 4.58 1ia1B1 LEU 121 HB2 0.09 0.13 0.08 -0.04 1.64 1.90 1ia1B1 LEU 121 HB3 0.07 0.01 -0.01 -0.04 1.64 1.66 1ia1B1 LEU 121 HG 0.04 -0.02 -0.24 -0.04 1.64 1.38 1ia1B1 LEU 121 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.82 1ia1B1 LEU 121 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 1ia1B1 ILE 122 H 0.03 0.35 -0.12 -0.55 8.25 7.96 1ia1B1 ILE 122 HA -0.13 0.05 0.25 -0.75 4.18 3.60 1ia1B1 ILE 122 HB -0.43 0.04 0.05 -0.04 1.89 1.51 1ia1B1 ILE 122 HG12 -0.41 -0.09 -0.04 -0.04 1.49 0.91 1ia1B1 ILE 122 HG13 0.00 0.06 -0.15 -0.04 1.21 1.08 1ia1B1 ILE 122 HG23 0.08 0.06 -0.00 -0.04 0.93 1.03 1ia1B1 ILE 122 HD13 -1.19 -0.00 -0.07 -0.04 0.88 -0.43 1ia1B1 ASN 123 H 0.05 0.10 -0.38 -0.55 8.53 7.76 1ia1B1 ASN 123 HA 0.07 0.21 0.63 -0.75 4.76 4.91 1ia1B1 ASN 123 HB2 0.04 0.02 -0.01 -0.04 2.88 2.90 1ia1B1 ASN 123 HB3 0.03 -0.02 0.10 -0.04 2.79 2.85 1ia1B1 ASN 123 HD21 0.07 -0.01 -0.02 -0.04 7.03 7.04 1ia1B1 ASN 123 HD22 0.06 0.02 0.00 -0.04 7.74 7.78 1ia1B1 ASN 124 H 0.05 0.48 -0.39 -0.55 8.53 8.13 1ia1B1 ASN 124 HA 0.02 0.01 0.60 -0.75 4.76 4.63 1ia1B1 ASN 124 HB2 0.03 0.01 0.09 -0.04 2.88 2.98 1ia1B1 ASN 124 HB3 0.05 0.16 0.18 -0.04 2.79 3.13 1ia1B1 ASN 124 HD21 0.02 -0.00 -0.04 -0.04 7.03 6.97 1ia1B1 ASN 124 HD22 0.03 0.00 -0.01 -0.04 7.74 7.72 1ia1B1 SER 125 H 0.01 0.12 0.18 -0.55 8.46 8.23 1ia1B1 SER 125 HA -0.02 0.17 0.34 -0.75 4.49 4.22 1ia1B1 SER 125 HB2 -0.03 0.04 0.10 -0.04 3.95 4.02 1ia1B1 SER 125 HB3 -0.02 -0.01 0.13 -0.04 3.93 3.99 1ia1B1 LEU 126 H 0.02 -0.07 -0.40 -0.55 8.37 7.37 1ia1B1 LEU 126 HA 0.02 0.15 0.55 -0.75 4.35 4.32 1ia1B1 LEU 126 HB2 0.03 -0.08 -0.09 -0.04 1.64 1.46 1ia1B1 LEU 126 HB3 0.02 0.05 -0.04 -0.04 1.64 1.63 1ia1B1 LEU 126 HG 0.01 -0.10 -0.04 -0.04 1.64 1.48 1ia1B1 LEU 126 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 1ia1B1 LEU 126 HD23 0.01 0.04 0.02 -0.04 0.89 0.92 1ia1B1 VAL 127 H 0.07 0.37 -0.27 -0.55 8.24 7.86 1ia1B1 VAL 127 HA 0.10 0.09 0.57 -0.75 4.13 4.13 1ia1B1 VAL 127 HB 0.16 0.24 0.14 -0.04 2.12 2.62 1ia1B1 VAL 127 HG13 0.14 -0.05 -0.13 -0.04 0.97 0.89 1ia1B1 VAL 127 HG23 0.07 -0.06 -0.09 -0.04 0.95 0.83 1ia1B1 SER 128 H 0.13 0.53 0.36 -0.55 8.46 8.93 1ia1B1 SER 128 HA 0.06 0.21 0.97 -0.75 4.49 4.98 1ia1B1 SER 128 HB2 -0.13 -0.09 0.18 -0.04 3.95 3.87 1ia1B1 SER 128 HB3 -0.02 0.10 -0.01 -0.04 3.93 3.95 1ia1B1 HIS 129 H 0.25 0.21 0.26 -0.55 8.41 8.58 1ia1B1 HIS 129 HA 0.30 0.36 0.81 -0.75 4.63 5.35 1ia1B1 HIS 129 HB2 0.05 -0.07 0.06 -0.04 3.26 3.26 1ia1B1 HIS 129 HB3 -0.08 -0.02 -0.01 -0.04 3.20 3.04 1ia1B1 HIS 129 HD2 0.23 -0.01 -0.15 -0.04 6.97 6.99 1ia1B1 HIS 129 HE1 0.19 -0.04 -0.03 -0.04 7.75 7.83 1ia1B1 LEU 130 H 0.15 0.49 0.26 -0.55 8.37 8.72 1ia1B1 LEU 130 HA -0.12 0.19 0.93 -0.75 4.35 4.59 1ia1B1 LEU 130 HB2 -0.34 -0.09 -0.01 -0.04 1.64 1.16 1ia1B1 LEU 130 HB3 -0.39 -0.02 -0.12 -0.04 1.64 1.07 1ia1B1 LEU 130 HG -1.74 0.03 -0.26 -0.04 1.64 -0.37 1ia1B1 LEU 130 HD13 -1.52 -0.01 -0.18 -0.04 0.93 -0.82 1ia1B1 LEU 130 HD23 -0.90 0.04 -0.13 -0.04 0.89 -0.15 1ia1B1 LEU 131 H 0.05 0.84 0.25 -0.55 8.37 8.97 1ia1B1 LEU 131 HA 0.14 0.32 0.95 -0.75 4.35 5.01 1ia1B1 LEU 131 HB2 0.14 0.02 0.23 -0.04 1.64 1.99 1ia1B1 LEU 131 HB3 0.19 -0.04 0.07 -0.04 1.64 1.82 1ia1B1 LEU 131 HG -0.13 0.03 0.03 -0.04 1.64 1.53 1ia1B1 LEU 131 HD13 -0.27 -0.03 -0.24 -0.04 0.93 0.36 1ia1B1 LEU 131 HD23 -0.00 0.00 -0.08 -0.04 0.89 0.77 1ia1B1 ILE 132 H 0.25 0.38 0.06 -0.55 8.25 8.39 1ia1B1 ILE 132 HA 0.04 0.30 0.97 -0.75 4.18 4.74 1ia1B1 ILE 132 HB 0.15 -0.03 -0.04 -0.04 1.89 1.94 1ia1B1 ILE 132 HG12 -0.16 0.02 -0.24 -0.04 1.49 1.07 1ia1B1 ILE 132 HG13 -0.18 -0.06 -0.48 -0.04 1.21 0.46 1ia1B1 ILE 132 HG23 -0.07 -0.02 -0.33 -0.04 0.93 0.47 1ia1B1 ILE 132 HD13 -0.81 0.00 -0.19 -0.04 0.88 -0.15 1ia1B1 THR 133 H 0.07 0.72 0.38 -0.55 8.28 8.91 1ia1B1 THR 133 HA 0.08 0.16 0.89 -0.75 4.39 4.76 1ia1B1 THR 133 HB -0.06 -0.12 0.20 -0.04 4.32 4.31 1ia1B1 THR 133 HG23 -0.24 -0.02 -0.25 -0.04 1.22 0.68 1ia1B1 GLU 134 H 0.01 0.55 0.26 -0.55 8.60 8.87 1ia1B1 GLU 134 HA -0.04 0.15 0.70 -0.75 4.29 4.35 1ia1B1 GLU 134 HB2 0.03 -0.01 0.20 -0.04 2.09 2.26 1ia1B1 GLU 134 HB3 0.03 -0.00 0.00 -0.04 1.99 1.98 1ia1B1 GLU 134 HG2 0.10 0.00 -0.11 -0.04 2.34 2.28 1ia1B1 GLU 134 HG3 0.17 0.07 -0.12 -0.04 2.34 2.42 1ia1B1 ILE 135 H -0.15 0.73 0.43 -0.55 8.25 8.71 1ia1B1 ILE 135 HA -0.07 0.19 0.93 -0.75 4.18 4.48 1ia1B1 ILE 135 HB -0.50 -0.07 -0.13 -0.04 1.89 1.15 1ia1B1 ILE 135 HG12 -0.59 -0.03 -0.22 -0.04 1.49 0.61 1ia1B1 ILE 135 HG13 -0.43 0.10 -0.21 -0.04 1.21 0.64 1ia1B1 ILE 135 HG23 -0.32 0.00 -0.16 -0.04 0.93 0.41 1ia1B1 ILE 135 HD13 -1.47 -0.02 -0.23 -0.04 0.88 -0.87 1ia1B1 GLU 136 H 0.05 0.82 0.47 -0.55 8.60 9.40 1ia1B1 GLU 136 HA 0.05 0.16 1.00 -0.75 4.29 4.74 1ia1B1 GLU 136 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 1ia1B1 GLU 136 HB3 0.02 0.02 0.02 -0.04 1.99 2.01 1ia1B1 GLU 136 HG2 0.02 0.00 -0.04 -0.04 2.34 2.27 1ia1B1 GLU 136 HG3 0.01 -0.05 -0.45 -0.04 2.34 1.80 1ia1B1 HIS 137 H 0.09 0.33 0.23 -0.55 8.41 8.52 1ia1B1 HIS 137 HA -0.14 0.37 0.80 -0.75 4.63 4.91 1ia1B1 HIS 137 HB2 -0.07 0.02 -0.31 -0.04 3.26 2.86 1ia1B1 HIS 137 HB3 -0.04 -0.04 -0.07 -0.04 3.20 3.01 1ia1B1 HIS 137 HD2 -1.58 -0.03 -0.21 -0.04 6.97 5.11 1ia1B1 HIS 137 HE1 -0.13 0.04 -0.06 -0.04 7.75 7.55 1ia1B1 PRO 138 HA -0.08 0.09 0.49 -0.51 4.44 4.43 1ia1B1 PRO 138 HB2 -0.16 0.02 0.01 -0.04 2.28 2.10 1ia1B1 PRO 138 HB3 -0.12 0.03 0.13 -0.04 2.02 2.01 1ia1B1 PRO 138 HG2 -0.38 0.00 0.11 -0.04 2.03 1.72 1ia1B1 PRO 138 HG3 -0.23 0.06 0.10 -0.04 2.03 1.93 1ia1B1 PRO 138 HD2 -1.42 0.04 0.22 -0.04 3.68 2.48 1ia1B1 PRO 138 HD3 -0.40 0.38 0.28 -0.04 3.65 3.87 1ia1B1 SER 139 H 0.36 0.09 -0.45 -0.55 8.46 7.91 1ia1B1 SER 139 HA 0.06 0.18 0.71 -0.75 4.49 4.69 1ia1B1 SER 139 HB2 0.05 -0.06 0.11 -0.04 3.95 4.00 1ia1B1 SER 139 HB3 0.03 0.13 -0.01 -0.04 3.93 4.04 1ia1B1 PRO 140 HA -0.03 0.06 0.41 -0.51 4.44 4.37 1ia1B1 PRO 140 HB2 0.06 0.02 0.03 -0.04 2.28 2.35 1ia1B1 PRO 140 HB3 0.08 0.12 0.17 -0.04 2.02 2.34 1ia1B1 PRO 140 HG2 0.05 -0.03 0.12 -0.04 2.03 2.13 1ia1B1 PRO 140 HG3 0.06 0.13 0.15 -0.04 2.03 2.33 1ia1B1 PRO 140 HD2 0.06 0.14 0.09 -0.04 3.68 3.93 1ia1B1 PRO 140 HD3 0.10 0.49 -0.10 -0.04 3.65 4.10 1ia1B1 GLU 141 H 0.04 0.11 -0.27 -0.55 8.60 7.93 1ia1B1 GLU 141 HA 0.03 0.11 0.34 -0.75 4.29 4.01 1ia1B1 GLU 141 HB2 0.02 0.00 0.03 -0.04 2.09 2.10 1ia1B1 GLU 141 HB3 0.01 0.04 0.06 -0.04 1.99 2.06 1ia1B1 GLU 141 HG2 0.02 0.02 0.03 -0.04 2.34 2.36 1ia1B1 GLU 141 HG3 0.02 0.03 0.04 -0.04 2.34 2.38 1ia1B1 SER 142 H -0.00 0.40 -0.52 -0.55 8.46 7.78 1ia1B1 SER 142 HA -0.02 0.05 0.37 -0.75 4.49 4.13 1ia1B1 SER 142 HB2 -0.00 -0.05 0.09 -0.04 3.95 3.94 1ia1B1 SER 142 HB3 0.02 0.00 0.07 -0.04 3.93 3.97 1ia1B1 ILE 143 H -0.06 0.54 -0.27 -0.55 8.25 7.92 1ia1B1 ILE 143 HA -0.08 0.06 0.77 -0.75 4.18 4.18 1ia1B1 ILE 143 HB 0.02 0.02 0.06 -0.04 1.89 1.96 1ia1B1 ILE 143 HG12 -0.28 0.01 0.02 -0.04 1.49 1.20 1ia1B1 ILE 143 HG13 -0.10 -0.06 -0.05 -0.04 1.21 0.97 1ia1B1 ILE 143 HG23 0.10 0.02 -0.06 -0.04 0.93 0.94 1ia1B1 ILE 143 HD13 -0.46 -0.00 -0.14 -0.04 0.88 0.24 1ia1B1 GLU 144 H -0.20 0.12 0.16 -0.55 8.60 8.13 1ia1B1 GLU 144 HA -0.22 0.11 0.45 -0.75 4.29 3.88 1ia1B1 GLU 144 HB2 -0.84 -0.02 0.11 -0.04 2.09 1.30 1ia1B1 GLU 144 HB3 -1.10 -0.04 -0.02 -0.04 1.99 0.79 1ia1B1 GLU 144 HG2 -0.19 0.07 -0.03 -0.04 2.34 2.15 1ia1B1 GLU 144 HG3 -0.22 0.04 0.08 -0.04 2.34 2.19 1ia1B1 MET 145 H -0.10 0.27 0.25 -0.55 8.47 8.34 1ia1B1 MET 145 HA 0.12 -0.02 0.61 -0.75 4.52 4.47 1ia1B1 MET 145 HB2 -0.28 0.05 0.29 -0.04 2.15 2.16 1ia1B1 MET 145 HB3 -0.15 0.16 -0.00 -0.04 2.03 2.00 1ia1B1 MET 145 HG2 -0.05 0.15 -0.14 -0.04 2.63 2.55 1ia1B1 MET 145 HG3 -0.50 -0.04 -0.07 -0.04 2.56 1.91 1ia1B1 MET 145 HE3 0.09 0.08 -0.26 -0.04 2.10 1.97 1ia1B1 ASP 146 H 0.00 0.37 0.44 -0.55 8.40 8.66 1ia1B1 ASP 146 HA 0.14 0.25 0.92 -0.75 4.63 5.20 1ia1B1 ASP 146 HB2 0.03 0.04 0.16 -0.04 2.71 2.90 1ia1B1 ASP 146 HB3 0.11 0.06 -0.03 -0.04 2.70 2.80 1ia1B1 THR 147 H -0.36 0.31 0.23 -0.55 8.28 7.91 1ia1B1 THR 147 HA -0.01 0.14 0.76 -0.75 4.39 4.53 1ia1B1 THR 147 HB -0.17 -0.06 0.12 -0.04 4.32 4.17 1ia1B1 THR 147 HG23 -0.05 0.01 -0.08 -0.04 1.22 1.05 1ia1B1 PHE 148 H 0.13 0.26 0.19 -0.55 8.34 8.37 1ia1B1 PHE 148 HA -0.04 0.16 0.95 -0.75 4.62 4.94 1ia1B1 PHE 148 HB2 -0.03 -0.06 -0.08 -0.04 3.15 2.95 1ia1B1 PHE 148 HB3 -0.05 0.29 0.01 -0.04 3.06 3.27 1ia1B1 PHE 148 HD2 -0.01 0.09 -0.39 -0.04 7.28 6.93 1ia1B1 PHE 148 HE2 0.01 -0.00 -0.15 -0.04 7.38 7.20 1ia1B1 PHE 148 HZ 0.01 0.08 -0.08 -0.04 7.32 7.29 1ia1B1 LEU 149 H -0.02 0.66 0.29 -0.55 8.37 8.75 1ia1B1 LEU 149 HA -0.24 0.04 0.70 -0.75 4.35 4.10 1ia1B1 LEU 149 HB2 -0.45 0.08 0.08 -0.04 1.64 1.31 1ia1B1 LEU 149 HB3 -1.28 -0.05 -0.10 -0.04 1.64 0.17 1ia1B1 LEU 149 HG -0.37 0.05 -0.10 -0.04 1.64 1.18 1ia1B1 LEU 149 HD13 -0.86 0.00 -0.16 -0.04 0.93 -0.13 1ia1B1 LEU 149 HD23 -0.73 -0.01 -0.13 -0.04 0.89 -0.03 1ia1B1 LYS 150 H -0.08 0.15 -0.04 -0.55 8.42 7.90 1ia1B1 LYS 150 HA -0.00 0.21 0.73 -0.75 4.32 4.50 1ia1B1 LYS 150 HB2 0.05 0.03 0.07 -0.04 1.87 1.99 1ia1B1 LYS 150 HB3 0.03 0.00 -0.10 -0.04 1.79 1.68 1ia1B1 LYS 150 HG2 0.08 -0.03 0.03 -0.04 1.46 1.50 1ia1B1 LYS 150 HG3 0.12 0.02 0.15 -0.04 1.46 1.72 1ia1B1 LYS 150 HD2 0.07 -0.00 0.03 -0.04 1.69 1.74 1ia1B1 LYS 150 HD3 0.06 0.02 0.01 -0.04 1.68 1.73 1ia1B1 LYS 150 HE2 0.03 0.02 -0.04 -0.04 2.99 2.97 1ia1B1 LYS 150 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.95 1ia1B1 PHE 151 H -0.02 0.21 -0.14 -0.55 8.34 7.83 1ia1B1 PHE 151 HA -0.02 0.28 0.83 -0.75 4.62 4.96 1ia1B1 PHE 151 HB2 -0.26 -0.04 -0.09 -0.04 3.15 2.72 1ia1B1 PHE 151 HB3 -0.24 0.12 -0.14 -0.04 3.06 2.75 1ia1B1 PHE 151 HD2 -0.30 0.07 -0.33 -0.04 7.28 6.68 1ia1B1 PHE 151 HE2 -0.23 -0.02 -0.25 -0.04 7.38 6.84 1ia1B1 PHE 151 HZ -0.44 -0.02 -0.14 -0.04 7.32 6.68 1ia1B1 PRO 152 HA 0.12 0.08 0.52 -0.51 4.44 4.65 1ia1B1 PRO 152 HB2 0.13 -0.01 0.15 -0.04 2.28 2.51 1ia1B1 PRO 152 HB3 0.11 0.06 0.04 -0.04 2.02 2.19 1ia1B1 PRO 152 HG2 0.26 0.07 0.03 -0.04 2.03 2.35 1ia1B1 PRO 152 HG3 0.14 0.08 0.02 -0.04 2.03 2.23 1ia1B1 PRO 152 HD2 0.20 0.14 -0.02 -0.04 3.68 3.96 1ia1B1 PRO 152 HD3 0.17 0.24 0.15 -0.04 3.65 4.16 1ia1B1 LEU 153 H 0.09 0.50 -0.01 -0.55 8.37 8.41 1ia1B1 LEU 153 HA 0.19 0.09 0.36 -0.75 4.35 4.23 1ia1B1 LEU 153 HB2 0.00 0.03 0.07 -0.04 1.64 1.69 1ia1B1 LEU 153 HB3 -0.06 0.03 0.03 -0.04 1.64 1.60 1ia1B1 LEU 153 HG -0.15 0.07 -0.10 -0.04 1.64 1.42 1ia1B1 LEU 153 HD13 -0.60 -0.00 -0.08 -0.04 0.93 0.21 1ia1B1 LEU 153 HD23 -0.61 -0.01 -0.21 -0.04 0.89 0.02 1ia1B1 GLU 154 H 0.15 0.03 -0.37 -0.55 8.60 7.85 1ia1B1 GLU 154 HA 0.17 0.11 0.37 -0.75 4.29 4.18 1ia1B1 GLU 154 HB2 0.08 0.04 0.03 -0.04 2.09 2.20 1ia1B1 GLU 154 HB3 0.09 -0.02 0.06 -0.04 1.99 2.09 1ia1B1 GLU 154 HG2 0.10 0.01 -0.10 -0.04 2.34 2.30 1ia1B1 GLU 154 HG3 0.06 0.03 -0.06 -0.04 2.34 2.33 1ia1B1 SER 155 H 0.21 0.46 -0.39 -0.55 8.46 8.19 1ia1B1 SER 155 HA 0.00 0.09 0.69 -0.75 4.49 4.51 1ia1B1 SER 155 HB2 0.09 0.22 0.09 -0.04 3.95 4.30 1ia1B1 SER 155 HB3 -0.18 -0.01 0.17 -0.04 3.93 3.87 1ia1B1 TRP 156 H 0.40 0.50 -0.27 -0.55 7.97 8.04 1ia1B1 TRP 156 HA 0.14 0.17 0.85 -0.75 4.62 5.02 1ia1B1 TRP 156 HB2 0.21 -0.02 -0.06 -0.04 3.23 3.32 1ia1B1 TRP 156 HB3 0.40 -0.05 -0.14 -0.04 3.23 3.41 1ia1B1 TRP 156 HD1 -0.01 0.13 -0.33 -0.04 7.22 6.96 1ia1B1 TRP 156 HE1 -0.11 0.00 -0.17 -0.04 10.20 9.88 1ia1B1 TRP 156 HE3 0.16 -0.02 -0.66 -0.04 7.59 7.02 1ia1B1 TRP 156 HZ2 -0.14 0.21 -0.06 -0.04 7.44 7.41 1ia1B1 TRP 156 HZ3 0.01 0.06 -0.52 -0.04 7.13 6.65 1ia1B1 TRP 156 HH2 -0.05 0.11 -0.35 -0.04 7.19 6.85 1ia1B1 THR 157 H 0.45 0.76 0.29 -0.55 8.28 9.23 1ia1B1 THR 157 HA 0.18 0.19 0.95 -0.75 4.39 4.96 1ia1B1 THR 157 HB 0.07 -0.06 -0.14 -0.04 4.32 4.15 1ia1B1 THR 157 HG23 -0.01 0.04 -0.13 -0.04 1.22 1.08 1ia1B1 LYS 158 H -0.37 0.14 0.14 -0.55 8.42 7.77 1ia1B1 LYS 158 HA -1.11 0.13 0.53 -0.75 4.32 3.12 1ia1B1 LYS 158 HB2 -2.09 -0.03 0.07 -0.04 1.87 -0.22 1ia1B1 LYS 158 HB3 -0.62 -0.03 0.16 -0.04 1.79 1.25 1ia1B1 LYS 158 HG2 -0.47 0.23 -0.09 -0.04 1.46 1.08 1ia1B1 LYS 158 HG3 -1.04 -0.05 0.03 -0.04 1.46 0.36 1ia1B1 LYS 158 HD2 -0.29 -0.03 -0.02 -0.04 1.69 1.31 1ia1B1 LYS 158 HD3 -0.21 -0.01 -0.02 -0.04 1.68 1.39 1ia1B1 LYS 158 HE2 -0.07 -0.01 -0.04 -0.04 2.99 2.83 1ia1B1 LYS 158 HE3 -0.33 0.00 -0.02 -0.04 2.99 2.59 1ia1B1 GLN 159 H -0.23 0.70 0.47 -0.55 8.47 8.87 1ia1B1 GLN 159 HA -0.07 0.12 0.67 -0.75 4.36 4.32 1ia1B1 GLN 159 HB2 -0.00 -0.02 0.05 -0.04 2.15 2.13 1ia1B1 GLN 159 HB3 0.01 -0.03 0.11 -0.04 2.02 2.07 1ia1B1 GLN 159 HG2 0.06 0.03 -0.01 -0.04 2.40 2.44 1ia1B1 GLN 159 HG3 0.10 -0.01 -0.06 -0.04 2.39 2.38 1ia1B1 GLN 159 HE21 0.04 -0.00 -0.01 -0.04 6.97 6.96 1ia1B1 GLN 159 HE22 0.07 -0.01 -0.00 -0.04 7.69 7.70 1ia1B1 PRO 160 HA -0.04 0.11 0.51 -0.51 4.44 4.50 1ia1B1 PRO 160 HB2 0.00 -0.16 0.00 -0.04 2.28 2.09 1ia1B1 PRO 160 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 1ia1B1 PRO 160 HG2 -0.00 0.07 0.09 -0.04 2.03 2.15 1ia1B1 PRO 160 HG3 -0.02 0.11 0.11 -0.04 2.03 2.18 1ia1B1 PRO 160 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 1ia1B1 PRO 160 HD3 -0.03 0.22 0.26 -0.04 3.65 4.06 1ia1B1 LYS 161 H -0.01 0.19 0.20 -0.55 8.42 8.24 1ia1B1 LYS 161 HA 0.02 0.12 0.40 -0.75 4.32 4.11 1ia1B1 LYS 161 HB2 0.00 0.04 0.17 -0.04 1.87 2.05 1ia1B1 LYS 161 HB3 0.01 -0.01 0.10 -0.04 1.79 1.85 1ia1B1 LYS 161 HG2 0.04 -0.02 -0.10 -0.04 1.46 1.34 1ia1B1 LYS 161 HG3 0.05 0.05 0.05 -0.04 1.46 1.57 1ia1B1 LYS 161 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1ia1B1 LYS 161 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1ia1B1 LYS 161 HE2 0.05 -0.00 0.01 -0.04 2.99 3.01 1ia1B1 LYS 161 HE3 0.05 -0.03 -0.07 -0.04 2.99 2.90 1ia1B1 SER 162 H 0.02 0.08 -0.20 -0.55 8.46 7.81 1ia1B1 SER 162 HA 0.04 0.10 0.33 -0.75 4.49 4.21 1ia1B1 SER 162 HB2 0.03 0.07 -0.00 -0.04 3.95 4.01 1ia1B1 SER 162 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 1ia1B1 GLU 163 H 0.03 0.29 -0.37 -0.55 8.60 8.00 1ia1B1 GLU 163 HA 0.07 0.10 0.49 -0.75 4.29 4.20 1ia1B1 GLU 163 HB2 0.05 0.14 0.07 -0.04 2.09 2.31 1ia1B1 GLU 163 HB3 0.10 0.03 -0.00 -0.04 1.99 2.07 1ia1B1 GLU 163 HG2 0.04 -0.10 0.02 -0.04 2.34 2.26 1ia1B1 GLU 163 HG3 0.05 0.03 0.04 -0.04 2.34 2.41 1ia1B1 LEU 164 H 0.06 0.27 -0.16 -0.55 8.37 7.99 1ia1B1 LEU 164 HA 0.09 0.06 0.37 -0.75 4.35 4.12 1ia1B1 LEU 164 HB2 0.06 -0.07 -0.02 -0.04 1.64 1.56 1ia1B1 LEU 164 HB3 0.08 0.11 0.10 -0.04 1.64 1.88 1ia1B1 LEU 164 HG 0.15 0.04 -0.36 -0.04 1.64 1.43 1ia1B1 LEU 164 HD13 0.11 -0.00 -0.15 -0.04 0.93 0.86 1ia1B1 LEU 164 HD23 0.15 -0.04 -0.32 -0.04 0.89 0.65 1ia1B1 GLN 165 H 0.08 0.60 -0.07 -0.55 8.47 8.54 1ia1B1 GLN 165 HA 0.09 0.06 0.36 -0.75 4.36 4.12 1ia1B1 GLN 165 HB2 0.06 -0.05 0.04 -0.04 2.15 2.16 1ia1B1 GLN 165 HB3 0.05 0.03 0.07 -0.04 2.02 2.13 1ia1B1 GLN 165 HG2 0.04 -0.09 -0.04 -0.04 2.40 2.26 1ia1B1 GLN 165 HG3 0.05 0.09 -0.11 -0.04 2.39 2.37 1ia1B1 GLN 165 HE21 0.06 0.54 -0.08 -0.04 6.97 7.44 1ia1B1 GLN 165 HE22 0.05 0.36 0.02 -0.04 7.69 8.08 1ia1B1 LYS 166 H 0.09 0.34 -0.40 -0.55 8.42 7.89 1ia1B1 LYS 166 HA 0.05 0.03 0.41 -0.75 4.32 4.06 1ia1B1 LYS 166 HB2 0.10 0.12 0.12 -0.04 1.87 2.17 1ia1B1 LYS 166 HB3 0.06 -0.04 0.03 -0.04 1.79 1.80 1ia1B1 LYS 166 HG2 0.04 -0.05 0.02 -0.04 1.46 1.43 1ia1B1 LYS 166 HG3 0.06 0.31 0.11 -0.04 1.46 1.90 1ia1B1 LYS 166 HD2 0.04 -0.00 -0.00 -0.04 1.69 1.69 1ia1B1 LYS 166 HD3 0.04 -0.06 -0.02 -0.04 1.68 1.59 1ia1B1 LYS 166 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.93 1ia1B1 LYS 166 HE3 0.05 -0.07 -0.08 -0.04 2.99 2.86 1ia1B1 PHE 167 H 0.21 0.32 -0.26 -0.55 8.34 8.06 1ia1B1 PHE 167 HA -0.01 0.02 0.38 -0.75 4.62 4.25 1ia1B1 PHE 167 HB2 -0.04 0.00 0.10 -0.04 3.15 3.17 1ia1B1 PHE 167 HB3 0.01 0.06 0.13 -0.04 3.06 3.21 1ia1B1 PHE 167 HD2 -0.17 0.01 -0.17 -0.04 7.28 6.90 1ia1B1 PHE 167 HE2 -0.16 0.00 -0.11 -0.04 7.38 7.07 1ia1B1 PHE 167 HZ -0.09 -0.02 -0.12 -0.04 7.32 7.06 1ia1B1 VAL 168 H 0.18 0.41 -0.22 -0.55 8.24 8.07 1ia1B1 VAL 168 HA 0.06 0.15 0.53 -0.75 4.13 4.12 1ia1B1 VAL 168 HB 0.04 -0.11 0.01 -0.04 2.12 2.02 1ia1B1 VAL 168 HG13 0.22 -0.00 -0.11 -0.04 0.97 1.04 1ia1B1 VAL 168 HG23 0.12 0.06 -0.17 -0.04 0.95 0.91 1ia1B1 GLY 169 H 0.03 0.32 -0.36 -0.55 8.43 7.87 1ia1B1 GLY 169 HA2 0.00 0.05 0.26 -0.51 4.01 3.81 1ia1B1 GLY 169 HA3 -0.01 -0.03 0.33 -0.51 4.01 3.79 1ia1B1 ASP 170 H -0.00 0.14 0.19 -0.55 8.40 8.18 1ia1B1 ASP 170 HA 0.02 0.08 0.40 -0.75 4.63 4.37 1ia1B1 ASP 170 HB2 -0.00 0.03 0.05 -0.04 2.71 2.74 1ia1B1 ASP 170 HB3 0.01 -0.05 0.03 -0.04 2.70 2.65 1ia1B1 THR 171 H 0.01 0.34 -0.30 -0.55 8.28 7.78 1ia1B1 THR 171 HA 0.02 -0.08 0.33 -0.75 4.39 3.90 1ia1B1 THR 171 HB 0.05 -0.01 -0.12 -0.04 4.32 4.19 1ia1B1 THR 171 HG23 0.03 0.00 -0.09 -0.04 1.22 1.12 1ia1B1 VAL 172 H 0.05 0.05 0.16 -0.55 8.24 7.95 1ia1B1 VAL 172 HA 0.05 0.09 0.55 -0.75 4.13 4.07 1ia1B1 VAL 172 HB 0.05 -0.05 0.13 -0.04 2.12 2.21 1ia1B1 VAL 172 HG13 0.04 -0.03 -0.17 -0.04 0.97 0.78 1ia1B1 VAL 172 HG23 0.03 0.02 0.04 -0.04 0.95 1.00 1ia1B1 LEU 173 H 0.07 0.20 0.10 -0.55 8.37 8.19 1ia1B1 LEU 173 HA 0.17 0.10 0.76 -0.75 4.35 4.63 1ia1B1 LEU 173 HB2 0.09 0.04 0.11 -0.04 1.64 1.83 1ia1B1 LEU 173 HB3 0.12 -0.04 -0.00 -0.04 1.64 1.67 1ia1B1 LEU 173 HG 0.16 -0.06 -0.11 -0.04 1.64 1.59 1ia1B1 LEU 173 HD13 0.13 0.04 -0.35 -0.04 0.93 0.71 1ia1B1 LEU 173 HD23 0.11 0.02 -0.17 -0.04 0.89 0.80 1ia1B1 GLU 174 H 0.13 0.17 0.05 -0.55 8.60 8.40 1ia1B1 GLU 174 HA 0.01 0.09 0.56 -0.75 4.29 4.20 1ia1B1 GLU 174 HB2 -0.02 -0.04 0.01 -0.04 2.09 2.00 1ia1B1 GLU 174 HB3 -0.03 0.08 0.04 -0.04 1.99 2.03 1ia1B1 GLU 174 HG2 0.02 0.00 -0.05 -0.04 2.34 2.26 1ia1B1 GLU 174 HG3 0.05 -0.07 -0.16 -0.04 2.34 2.13 1ia1B1 ASP 175 H -0.04 0.14 0.17 -0.55 8.40 8.12 1ia1B1 ASP 175 HA -0.09 0.11 0.77 -0.75 4.63 4.66 1ia1B1 ASP 175 HB2 -0.04 0.01 0.03 -0.04 2.71 2.66 1ia1B1 ASP 175 HB3 -0.06 -0.01 -0.00 -0.04 2.70 2.60 1ia1B1 ASP 176 H -0.14 0.11 0.15 -0.55 8.40 7.97 1ia1B1 ASP 176 HA -0.16 0.03 0.29 -0.75 4.63 4.04 1ia1B1 ASP 176 HB2 -0.08 0.09 -0.08 -0.04 2.71 2.59 1ia1B1 ASP 176 HB3 -0.09 0.00 0.11 -0.04 2.70 2.69 1ia1B1 ILE 177 H -0.41 0.47 -0.01 -0.55 8.25 7.75 1ia1B1 ILE 177 HA -0.25 0.08 0.50 -0.75 4.18 3.75 1ia1B1 ILE 177 HB -1.43 -0.06 0.02 -0.04 1.89 0.37 1ia1B1 ILE 177 HG12 -0.20 -0.01 -0.13 -0.04 1.49 1.10 1ia1B1 ILE 177 HG13 -0.33 0.01 -0.34 -0.04 1.21 0.51 1ia1B1 ILE 177 HG23 -0.38 -0.02 -0.21 -0.04 0.93 0.27 1ia1B1 ILE 177 HD13 -0.27 -0.02 -0.07 -0.04 0.88 0.48 1ia1B1 LYS 178 H -0.15 0.16 0.22 -0.55 8.42 8.10 1ia1B1 LYS 178 HA -0.08 0.35 1.04 -0.75 4.32 4.88 1ia1B1 LYS 178 HB2 -0.05 -0.07 0.13 -0.04 1.87 1.83 1ia1B1 LYS 178 HB3 -0.03 0.07 -0.07 -0.04 1.79 1.72 1ia1B1 LYS 178 HG2 -0.06 0.04 -0.09 -0.04 1.46 1.32 1ia1B1 LYS 178 HG3 -0.08 0.09 -0.09 -0.04 1.46 1.33 1ia1B1 LYS 178 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.60 1ia1B1 LYS 178 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.57 1ia1B1 LYS 178 HE2 -0.05 -0.00 -0.04 -0.04 2.99 2.85 1ia1B1 LYS 178 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.85 1ia1B1 GLU 179 H 0.11 0.73 0.07 -0.55 8.60 8.96 1ia1B1 GLU 179 HA 0.07 0.14 0.73 -0.75 4.29 4.48 1ia1B1 GLU 179 HB2 0.25 -0.03 0.10 -0.04 2.09 2.37 1ia1B1 GLU 179 HB3 0.15 -0.00 0.12 -0.04 1.99 2.22 1ia1B1 GLU 179 HG2 0.09 0.17 0.08 -0.04 2.34 2.64 1ia1B1 GLU 179 HG3 0.16 0.01 -0.38 -0.04 2.34 2.09 1ia1B1 GLY 180 H 0.07 0.14 0.09 -0.55 8.43 8.18 1ia1B1 GLY 180 HA2 0.05 0.05 0.35 -0.51 4.01 3.95 1ia1B1 GLY 180 HA3 0.12 0.00 0.39 -0.51 4.01 4.02 1ia1B1 ASP 181 H -0.03 0.09 0.25 -0.55 8.40 8.16 1ia1B1 ASP 181 HA -0.15 0.19 0.70 -0.75 4.63 4.61 1ia1B1 ASP 181 HB2 -0.25 -0.02 0.16 -0.04 2.71 2.56 1ia1B1 ASP 181 HB3 -0.69 -0.02 0.16 -0.04 2.70 2.11 1ia1B1 PHE 182 H 0.18 0.36 0.00 -0.55 8.34 8.34 1ia1B1 PHE 182 HA 0.05 0.31 0.83 -0.75 4.62 5.06 1ia1B1 PHE 182 HB2 0.08 0.02 0.09 -0.04 3.15 3.30 1ia1B1 PHE 182 HB3 0.01 -0.01 -0.04 -0.04 3.06 2.97 1ia1B1 PHE 182 HD2 0.02 0.08 -0.05 -0.04 7.28 7.29 1ia1B1 PHE 182 HE2 0.07 0.00 -0.07 -0.04 7.38 7.34 1ia1B1 PHE 182 HZ 0.13 0.10 -0.06 -0.04 7.32 7.45 1ia1B1 THR 183 H 0.13 0.67 0.38 -0.55 8.28 8.91 1ia1B1 THR 183 HA -0.06 0.37 0.69 -0.75 4.39 4.63 1ia1B1 THR 183 HB -0.02 -0.06 0.05 -0.04 4.32 4.25 1ia1B1 THR 183 HG23 -0.08 0.00 -0.17 -0.04 1.22 0.93 1ia1B1 TYR 184 H -0.36 0.52 0.22 -0.55 8.29 8.12 1ia1B1 TYR 184 HA -0.15 0.34 0.87 -0.75 4.56 4.86 1ia1B1 TYR 184 HB2 -0.28 0.03 -0.09 -0.04 3.06 2.67 1ia1B1 TYR 184 HB3 -0.22 -0.03 -0.13 -0.04 2.98 2.56 1ia1B1 TYR 184 HD2 -0.35 0.02 -0.35 -0.04 7.15 6.44 1ia1B1 TYR 184 HE2 -0.10 0.00 -0.21 -0.04 6.85 6.50 1ia1B1 ASN 185 H -0.06 0.56 0.32 -0.55 8.53 8.80 1ia1B1 ASN 185 HA -0.34 0.13 0.89 -0.75 4.76 4.69 1ia1B1 ASN 185 HB2 -0.06 0.02 0.07 -0.04 2.88 2.87 1ia1B1 ASN 185 HB3 -0.07 0.13 0.05 -0.04 2.79 2.86 1ia1B1 ASN 185 HD21 -0.08 -0.01 -0.08 -0.04 7.03 6.82 1ia1B1 ASN 185 HD22 -0.06 0.07 -0.16 -0.04 7.74 7.55 1ia1B1 TYR 186 H -0.25 0.19 0.17 -0.55 8.29 7.85 1ia1B1 TYR 186 HA -0.06 0.09 0.71 -0.75 4.56 4.55 1ia1B1 TYR 186 HB2 -0.11 0.01 0.04 -0.04 3.06 2.95 1ia1B1 TYR 186 HB3 -0.18 0.08 -0.07 -0.04 2.98 2.77 1ia1B1 TYR 186 HD2 -0.32 0.03 -0.04 -0.04 7.15 6.78 1ia1B1 TYR 186 HE2 -0.17 -0.02 -0.05 -0.04 6.85 6.56 1ia1B1 THR 187 H 0.21 0.39 0.24 -0.55 8.28 8.57 1ia1B1 THR 187 HA 0.07 0.14 0.88 -0.75 4.39 4.72 1ia1B1 THR 187 HB -0.02 0.02 0.07 -0.04 4.32 4.35 1ia1B1 THR 187 HG23 0.09 -0.01 -0.23 -0.04 1.22 1.03 1ia1B1 LEU 188 H -0.02 0.24 0.22 -0.55 8.37 8.26 1ia1B1 LEU 188 HA 0.17 0.31 0.90 -0.75 4.35 4.97 1ia1B1 LEU 188 HB2 0.01 -0.01 -0.02 -0.04 1.64 1.59 1ia1B1 LEU 188 HB3 0.03 -0.07 0.04 -0.04 1.64 1.60 1ia1B1 LEU 188 HG 0.16 0.04 -0.21 -0.04 1.64 1.59 1ia1B1 LEU 188 HD13 -0.33 0.04 -0.00 -0.04 0.93 0.59 1ia1B1 LEU 188 HD23 0.04 -0.02 -0.21 -0.04 0.89 0.66 1ia1B1 TRP 189 H 0.39 0.55 0.35 -0.55 7.97 8.72 1ia1B1 TRP 189 HA 0.15 0.25 0.98 -0.75 4.62 5.25 1ia1B1 TRP 189 HB2 -0.04 -0.06 0.01 -0.04 3.23 3.10 1ia1B1 TRP 189 HB3 0.25 0.05 -0.14 -0.04 3.23 3.34 1ia1B1 TRP 189 HD1 -0.00 0.07 -0.37 -0.04 7.22 6.87 1ia1B1 TRP 189 HE1 0.01 -0.01 -0.15 -0.04 10.20 10.01 1ia1B1 TRP 189 HE3 0.23 0.03 -0.48 -0.04 7.59 7.33 1ia1B1 TRP 189 HZ2 0.02 -0.02 -0.09 -0.04 7.44 7.31 1ia1B1 TRP 189 HZ3 0.12 0.19 -0.10 -0.04 7.13 7.30 1ia1B1 TRP 189 HH2 0.05 -0.01 -0.06 -0.04 7.19 7.12 1ia1B1 THR 190 H 0.39 0.54 0.35 -0.55 8.28 9.01 1ia1B1 THR 190 HA 0.40 0.29 0.78 -0.75 4.39 5.11 1ia1B1 THR 190 HB 0.02 0.05 0.21 -0.04 4.32 4.56 1ia1B1 THR 190 HG23 0.11 0.00 -0.06 -0.04 1.22 1.24 1ia1B1 ARG 191 H -0.18 0.21 0.18 -0.55 8.46 8.12 1ia1B1 ARG 191 HA -0.81 0.12 0.67 -0.75 4.34 3.57 1ia1B1 ARG 191 HB2 -0.35 -0.05 0.15 -0.04 1.90 1.61 1ia1B1 ARG 191 HB3 -0.48 0.14 0.04 -0.04 1.80 1.46 1ia1B1 ARG 191 HG2 -2.04 0.01 0.01 -0.04 1.67 -0.39 1ia1B1 ARG 191 HG3 -1.01 -0.02 0.04 -0.04 1.67 0.64 1ia1B1 ARG 191 HD2 -0.31 -0.04 0.05 -0.04 3.22 2.88 1ia1B1 ARG 191 HD3 -0.43 -0.03 0.02 -0.04 3.22 2.73 1ia1B1 LYS 192 H -0.31 0.66 0.13 -0.55 8.42 8.35 1ia1B1 LYS 192 HA -0.06 0.14 0.41 -0.75 4.32 4.07 1ia1B1 LYS 192 HB2 -0.07 0.05 -0.03 -0.04 1.87 1.78 1ia1B1 LYS 192 HB3 -0.04 -0.04 0.02 -0.04 1.79 1.70 1ia1B1 LYS 192 HG2 0.02 -0.03 -0.19 -0.04 1.46 1.22 1ia1B1 LYS 192 HG3 0.07 -0.01 -0.52 -0.04 1.46 0.96