============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 16 1.000 84.612 -10.226 -3.043 -99.200 -91.000 PHE 18 1.000 75.101 -11.064 -3.888 -99.200 -91.000 TYR 19 0.840 75.075 -4.065 -8.835 -99.200 -91.000 PHE 22 1.000 73.877 -0.027 -4.912 -99.200 -91.000 TRP 30 1.040 80.771 2.431 2.590 -99.200 -91.000 TRP6 30 1.020 82.553 3.964 2.892 -99.200 -91.000 TRP 39 1.040 82.417 9.105 8.230 -99.200 -91.000 TRP6 39 1.020 84.225 8.009 7.164 -99.200 -91.000 TYR 43 0.840 75.664 2.730 0.022 -99.200 -91.000 PHE 82 1.000 93.297 0.983 -6.849 -99.200 -91.000 TYR 86 0.840 87.855 -5.335 -0.070 -99.200 -91.000 PHE 87 1.000 88.681 -12.146 -1.186 -99.200 -91.000 PHE 103 1.000 90.128 -24.728 -21.368 -99.200 -91.000 TRP 125 1.040 95.568 -10.961 -15.587 -99.200 -91.000 TRP6 125 1.020 97.912 -11.284 -15.508 -99.200 -91.000 PHE 128 1.000 101.359 -11.917 -20.259 -99.200 -91.000 TYR 129 0.840 98.849 -15.982 -19.187 -99.200 -91.000 PHE 156 1.000 83.881 -11.638 -13.512 -99.200 -91.000 TYR 163 0.840 76.736 -16.160 -5.084 -99.200 -91.000 TYR 164 0.840 76.424 -18.565 -13.476 -99.200 -91.000 TYR 185 0.840 88.640 -8.646 -5.467 -99.200 -91.000 PHE 187 1.000 86.081 -0.803 -0.268 -99.200 -91.000 TYR 208 0.840 96.697 -7.064 10.640 -99.200 -91.000 PHE 215 1.000 81.835 -8.017 7.259 -99.200 -91.000 TRP 219 1.040 77.943 -12.098 1.548 -99.200 -91.000 TRP6 219 1.020 75.716 -11.718 0.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ii5A1 GLY 1 HA2 0.04 -0.12 0.24 -0.51 4.01 3.66 1ii5A1 GLY 1 HA3 0.05 0.07 0.18 -0.51 4.01 3.80 1ii5A1 SER 2 H 0.03 0.08 0.08 -0.55 8.46 8.10 1ii5A1 SER 2 HA 0.03 0.25 0.80 -0.75 4.49 4.81 1ii5A1 SER 2 HB2 0.02 -0.02 0.16 -0.04 3.95 4.07 1ii5A1 SER 2 HB3 0.02 0.01 0.03 -0.04 3.93 3.96 1ii5A1 ALA 3 H 0.04 0.08 -0.32 -0.55 8.40 7.65 1ii5A1 ALA 3 HA 0.02 0.01 0.41 -0.75 4.34 4.03 1ii5A1 ALA 3 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 1ii5A1 MET 4 H -0.01 0.04 0.14 -0.55 8.47 8.09 1ii5A1 MET 4 HA -0.02 0.02 0.36 -0.75 4.52 4.13 1ii5A1 MET 4 HB2 -0.02 -0.02 0.14 -0.04 2.15 2.20 1ii5A1 MET 4 HB3 -0.05 -0.04 0.08 -0.04 2.03 1.99 1ii5A1 MET 4 HG2 -0.06 0.20 -0.22 -0.04 2.63 2.51 1ii5A1 MET 4 HG3 -0.04 -0.04 0.05 -0.04 2.56 2.49 1ii5A1 MET 4 HE3 -0.07 -0.01 -0.04 -0.04 2.10 1.95 1ii5A1 ALA 5 H -0.03 0.05 0.11 -0.55 8.40 7.98 1ii5A1 ALA 5 HA -0.03 0.17 0.46 -0.75 4.34 4.19 1ii5A1 ALA 5 HB3 -0.03 -0.02 -0.22 -0.04 1.41 1.10 1ii5A1 LEU 6 H -0.07 0.64 0.31 -0.55 8.37 8.71 1ii5A1 LEU 6 HA -0.16 0.08 0.61 -0.75 4.35 4.12 1ii5A1 LEU 6 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.67 1ii5A1 LEU 6 HB3 -0.19 -0.06 -0.04 -0.04 1.64 1.31 1ii5A1 LEU 6 HG -0.33 0.11 0.06 -0.04 1.64 1.44 1ii5A1 LEU 6 HD13 -0.52 -0.01 -0.06 -0.04 0.93 0.30 1ii5A1 LEU 6 HD23 -0.37 0.00 -0.02 -0.04 0.89 0.46 1ii5A1 LYS 7 H -0.17 0.15 0.16 -0.55 8.42 8.01 1ii5A1 LYS 7 HA -0.19 0.24 0.79 -0.75 4.32 4.40 1ii5A1 LYS 7 HB2 -0.14 -0.15 0.25 -0.04 1.87 1.79 1ii5A1 LYS 7 HB3 -0.13 0.08 0.12 -0.04 1.79 1.82 1ii5A1 LYS 7 HG2 -0.09 0.00 -0.00 -0.04 1.46 1.33 1ii5A1 LYS 7 HG3 -0.11 0.02 -0.06 -0.04 1.46 1.27 1ii5A1 LYS 7 HD2 -0.08 0.24 0.07 -0.04 1.69 1.88 1ii5A1 LYS 7 HD3 -0.07 -0.04 0.01 -0.04 1.68 1.54 1ii5A1 LYS 7 HE2 -0.09 -0.01 0.00 -0.04 2.99 2.85 1ii5A1 LYS 7 HE3 -0.11 -0.17 -0.06 -0.04 2.99 2.61 1ii5A1 VAL 8 H -0.35 0.68 0.28 -0.55 8.24 8.31 1ii5A1 VAL 8 HA -0.46 0.21 1.00 -0.75 4.13 4.12 1ii5A1 VAL 8 HB -0.64 -0.05 0.01 -0.04 2.12 1.40 1ii5A1 VAL 8 HG13 -0.80 -0.01 -0.23 -0.04 0.97 -0.10 1ii5A1 VAL 8 HG23 -0.70 0.03 -0.21 -0.04 0.95 0.03 1ii5A1 GLY 9 H -0.29 0.65 0.41 -0.55 8.43 8.65 1ii5A1 GLY 9 HA2 -0.17 0.33 0.76 -0.51 4.01 4.42 1ii5A1 GLY 9 HA3 -0.17 -0.04 0.39 -0.51 4.01 3.68 1ii5A1 VAL 10 H -0.16 0.56 0.28 -0.55 8.24 8.38 1ii5A1 VAL 10 HA -0.20 0.27 1.01 -0.75 4.13 4.46 1ii5A1 VAL 10 HB -0.39 -0.04 -0.04 -0.04 2.12 1.60 1ii5A1 VAL 10 HG13 -0.12 -0.00 -0.19 -0.04 0.97 0.62 1ii5A1 VAL 10 HG23 -0.61 0.02 -0.27 -0.04 0.95 0.05 1ii5A1 VAL 11 H -0.04 0.58 0.28 -0.55 8.24 8.51 1ii5A1 VAL 11 HA 0.15 0.20 0.71 -0.75 4.13 4.44 1ii5A1 VAL 11 HB -0.01 -0.00 -0.33 -0.04 2.12 1.74 1ii5A1 VAL 11 HG13 -0.02 0.01 -0.23 -0.04 0.97 0.68 1ii5A1 VAL 11 HG23 0.03 -0.01 -0.19 -0.04 0.95 0.74 1ii5A1 GLY 12 H 0.15 0.19 0.13 -0.55 8.43 8.35 1ii5A1 GLY 12 HA2 0.04 -0.03 0.33 -0.51 4.01 3.84 1ii5A1 GLY 12 HA3 -0.01 0.19 0.97 -0.51 4.01 4.65 1ii5A1 ASN 13 H 0.03 0.10 0.23 -0.55 8.53 8.34 1ii5A1 ASN 13 HA -0.05 0.31 0.95 -0.75 4.76 5.23 1ii5A1 ASN 13 HB2 0.21 -0.08 0.11 -0.04 2.88 3.08 1ii5A1 ASN 13 HB3 0.00 0.13 0.18 -0.04 2.79 3.07 1ii5A1 ASN 13 HD21 0.21 0.03 -0.05 -0.04 7.03 7.18 1ii5A1 ASN 13 HD22 0.29 -0.08 -0.03 -0.04 7.74 7.88 1ii5A1 PRO 14 HA -1.19 -0.08 0.37 -0.51 4.44 3.03 1ii5A1 PRO 14 HB2 -0.30 0.03 0.02 -0.04 2.28 1.99 1ii5A1 PRO 14 HB3 -1.43 0.09 0.04 -0.04 2.02 0.67 1ii5A1 PRO 14 HG2 -0.20 0.04 0.10 -0.04 2.03 1.93 1ii5A1 PRO 14 HG3 -1.11 0.10 0.12 -0.04 2.03 1.11 1ii5A1 PRO 14 HD2 -0.12 0.03 0.25 -0.04 3.68 3.81 1ii5A1 PRO 14 HD3 -0.20 0.17 0.32 -0.04 3.65 3.90 1ii5A1 PRO 15 HA -1.11 0.09 0.28 -0.51 4.44 3.19 1ii5A1 PRO 15 HB2 -0.29 -0.00 0.08 -0.04 2.28 2.03 1ii5A1 PRO 15 HB3 -0.49 0.19 0.06 -0.04 2.02 1.74 1ii5A1 PRO 15 HG2 -0.57 -0.06 -0.12 -0.04 2.03 1.24 1ii5A1 PRO 15 HG3 -0.06 0.14 -0.04 -0.04 2.03 2.02 1ii5A1 PRO 15 HD2 0.08 -0.05 0.06 -0.04 3.68 3.73 1ii5A1 PRO 15 HD3 0.02 0.24 0.06 -0.04 3.65 3.93 1ii5A1 PHE 16 H -0.15 0.36 0.09 -0.55 8.34 8.09 1ii5A1 PHE 16 HA -0.26 -0.09 0.72 -0.75 4.62 4.23 1ii5A1 PHE 16 HB2 -0.19 0.17 0.17 -0.04 3.15 3.26 1ii5A1 PHE 16 HB3 -0.11 -0.06 0.02 -0.04 3.06 2.87 1ii5A1 PHE 16 HD2 0.01 -0.00 -0.07 -0.04 7.28 7.18 1ii5A1 PHE 16 HE2 -0.19 0.02 -0.08 -0.04 7.38 7.09 1ii5A1 PHE 16 HZ -2.21 0.05 -0.07 -0.04 7.32 5.05 1ii5A1 VAL 17 H -0.38 0.41 -0.32 -0.55 8.24 7.40 1ii5A1 VAL 17 HA -0.25 0.32 0.79 -0.75 4.13 4.24 1ii5A1 VAL 17 HB -0.20 -0.08 -0.51 -0.04 2.12 1.29 1ii5A1 VAL 17 HG13 -0.51 -0.00 -0.37 -0.04 0.97 0.05 1ii5A1 VAL 17 HG23 -0.07 0.01 -0.32 -0.04 0.95 0.54 1ii5A1 PHE 18 H -0.16 0.61 0.19 -0.55 8.34 8.43 1ii5A1 PHE 18 HA -0.30 0.13 0.72 -0.75 4.62 4.42 1ii5A1 PHE 18 HB2 -0.25 -0.09 -0.16 -0.04 3.15 2.61 1ii5A1 PHE 18 HB3 -0.14 0.07 -0.17 -0.04 3.06 2.77 1ii5A1 PHE 18 HD2 -0.41 0.03 -0.34 -0.04 7.28 6.51 1ii5A1 PHE 18 HE2 -0.78 0.08 -0.06 -0.04 7.38 6.58 1ii5A1 PHE 18 HZ -0.68 0.09 -0.01 -0.04 7.32 6.68 1ii5A1 TYR 19 H 0.06 0.16 0.04 -0.55 8.29 8.01 1ii5A1 TYR 19 HA -0.20 0.35 0.90 -0.75 4.56 4.86 1ii5A1 TYR 19 HB2 -0.03 -0.06 0.16 -0.04 3.06 3.08 1ii5A1 TYR 19 HB3 -0.14 0.11 0.02 -0.04 2.98 2.93 1ii5A1 TYR 19 HD2 -0.01 0.04 -0.02 -0.04 7.15 7.12 1ii5A1 TYR 19 HE2 0.17 0.03 -0.07 -0.04 6.85 6.93 1ii5A1 GLY 20 H -0.17 0.52 -0.54 -0.55 8.43 7.69 1ii5A1 GLY 20 HA2 -0.01 0.09 0.35 -0.51 4.01 3.93 1ii5A1 GLY 20 HA3 -0.06 0.12 0.34 -0.51 4.01 3.90 1ii5A1 ALA 26 HA -0.21 0.01 13.55 -0.75 4.34 16.94 1ii5A1 ALA 26 HB3 -0.10 -0.00 0.11 -0.04 1.41 1.37 1ii5A1 PHE 27 H -0.02 0.29 0.11 -0.55 8.34 8.16 1ii5A1 PHE 27 HA -0.11 0.33 0.86 -0.75 4.62 4.94 1ii5A1 PHE 27 HB2 -0.40 -0.03 0.04 -0.04 3.15 2.72 1ii5A1 PHE 27 HB3 -0.24 -0.04 -0.04 -0.04 3.06 2.71 1ii5A1 PHE 27 HD2 -0.11 -0.00 -0.10 -0.04 7.28 7.03 1ii5A1 PHE 27 HE2 0.26 0.03 -0.12 -0.04 7.38 7.51 1ii5A1 PHE 27 HZ 0.10 -0.13 -0.08 -0.04 7.32 7.16 1ii5A1 THR 28 H -0.02 0.44 0.23 -0.55 8.28 8.38 1ii5A1 THR 28 HA -0.00 0.19 0.68 -0.75 4.39 4.50 1ii5A1 THR 28 HB 0.10 -0.07 0.07 -0.04 4.32 4.38 1ii5A1 THR 28 HG23 0.02 0.02 -0.26 -0.04 1.22 0.96 1ii5A1 GLY 29 H -0.07 0.18 0.07 -0.55 8.43 8.06 1ii5A1 GLY 29 HA2 -1.51 0.14 0.24 -0.51 4.01 2.37 1ii5A1 GLY 29 HA3 -0.41 0.19 0.51 -0.51 4.01 3.79 1ii5A1 ILE 30 H -0.77 0.57 0.30 -0.55 8.25 7.80 1ii5A1 ILE 30 HA 0.00 0.07 0.30 -0.75 4.18 3.80 1ii5A1 ILE 30 HB -0.60 -0.10 0.09 -0.04 1.89 1.23 1ii5A1 ILE 30 HG12 0.13 0.08 -0.20 -0.04 1.49 1.46 1ii5A1 ILE 30 HG13 -0.66 0.16 0.06 -0.04 1.21 0.73 1ii5A1 ILE 30 HG23 0.19 -0.00 -0.16 -0.04 0.93 0.91 1ii5A1 ILE 30 HD13 -0.85 -0.01 -0.09 -0.04 0.88 -0.11 1ii5A1 SER 31 H 0.07 0.38 0.03 -0.55 8.46 8.39 1ii5A1 SER 31 HA 0.28 0.04 0.38 -0.75 4.49 4.43 1ii5A1 SER 31 HB2 0.08 0.22 -0.05 -0.04 3.95 4.16 1ii5A1 SER 31 HB3 0.19 -0.07 -0.08 -0.04 3.93 3.93 1ii5A1 LEU 32 H -0.03 0.28 -0.42 -0.55 8.37 7.66 1ii5A1 LEU 32 HA 0.10 0.02 0.35 -0.75 4.35 4.06 1ii5A1 LEU 32 HB2 -0.05 0.04 -0.25 -0.04 1.64 1.34 1ii5A1 LEU 32 HB3 -0.01 0.06 -0.17 -0.04 1.64 1.47 1ii5A1 LEU 32 HG -0.05 0.00 -0.53 -0.04 1.64 1.02 1ii5A1 LEU 32 HD13 -0.25 0.00 -0.12 -0.04 0.93 0.52 1ii5A1 LEU 32 HD23 -0.09 0.01 -0.19 -0.04 0.89 0.57 1ii5A1 ASP 33 H -0.07 0.52 -0.19 -0.55 8.40 8.10 1ii5A1 ASP 33 HA -0.23 0.05 0.41 -0.75 4.63 4.10 1ii5A1 ASP 33 HB2 -0.50 0.11 0.12 -0.04 2.71 2.41 1ii5A1 ASP 33 HB3 -2.03 -0.02 -0.04 -0.04 2.70 0.57 1ii5A1 VAL 34 H 0.04 0.47 -0.19 -0.55 8.24 8.01 1ii5A1 VAL 34 HA 0.32 0.04 0.42 -0.75 4.13 4.16 1ii5A1 VAL 34 HB 0.18 0.08 0.16 -0.04 2.12 2.51 1ii5A1 VAL 34 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.77 1ii5A1 VAL 34 HG23 0.27 0.05 0.01 -0.04 0.95 1.24 1ii5A1 TRP 35 H 0.36 0.56 -0.08 -0.55 7.97 8.26 1ii5A1 TRP 35 HA 0.22 0.00 0.31 -0.75 4.62 4.40 1ii5A1 TRP 35 HB2 -0.15 -0.04 0.04 -0.04 3.23 3.04 1ii5A1 TRP 35 HB3 0.01 0.07 0.09 -0.04 3.23 3.37 1ii5A1 TRP 35 HD1 0.27 0.04 -0.19 -0.04 7.22 7.30 1ii5A1 TRP 35 HE1 0.03 0.02 -0.18 -0.04 10.20 10.03 1ii5A1 TRP 35 HE3 0.15 -0.01 -0.05 -0.04 7.59 7.63 1ii5A1 TRP 35 HZ2 0.07 0.06 -0.15 -0.04 7.44 7.38 1ii5A1 TRP 35 HZ3 0.24 -0.01 -0.10 -0.04 7.13 7.22 1ii5A1 TRP 35 HH2 0.13 0.02 -0.12 -0.04 7.19 7.18 1ii5A1 ARG 36 H 0.10 0.70 -0.16 -0.55 8.46 8.55 1ii5A1 ARG 36 HA -0.21 -0.01 0.39 -0.75 4.34 3.76 1ii5A1 ARG 36 HB2 -0.01 0.09 0.12 -0.04 1.90 2.07 1ii5A1 ARG 36 HB3 0.01 -0.03 -0.00 -0.04 1.80 1.74 1ii5A1 ARG 36 HG2 0.23 -0.05 0.01 -0.04 1.67 1.81 1ii5A1 ARG 36 HG3 0.20 0.10 0.05 -0.04 1.67 1.98 1ii5A1 ARG 36 HD2 0.04 -0.01 -0.06 -0.04 3.22 3.14 1ii5A1 ARG 36 HD3 0.07 -0.01 -0.01 -0.04 3.22 3.23 1ii5A1 ALA 37 H -0.02 0.48 -0.32 -0.55 8.40 8.00 1ii5A1 ALA 37 HA -0.01 0.01 0.39 -0.75 4.34 3.98 1ii5A1 ALA 37 HB3 0.17 0.03 0.09 -0.04 1.41 1.66 1ii5A1 VAL 38 H -0.16 0.44 -0.21 -0.55 8.24 7.76 1ii5A1 VAL 38 HA -0.20 0.01 0.38 -0.75 4.13 3.57 1ii5A1 VAL 38 HB -0.51 0.14 0.17 -0.04 2.12 1.88 1ii5A1 VAL 38 HG13 -0.16 -0.02 -0.14 -0.04 0.97 0.61 1ii5A1 VAL 38 HG23 0.06 0.05 -0.04 -0.04 0.95 0.98 1ii5A1 ALA 39 H -0.79 0.67 -0.02 -0.55 8.40 7.71 1ii5A1 ALA 39 HA -0.30 -0.02 0.30 -0.75 4.34 3.56 1ii5A1 ALA 39 HB3 -0.38 0.03 -0.01 -0.04 1.41 1.01 1ii5A1 GLU 40 H -0.21 0.69 -0.15 -0.55 8.60 8.40 1ii5A1 GLU 40 HA -0.08 0.04 0.44 -0.75 4.29 3.93 1ii5A1 GLU 40 HB2 -0.08 0.08 0.14 -0.04 2.09 2.18 1ii5A1 GLU 40 HB3 -0.05 -0.05 0.02 -0.04 1.99 1.87 1ii5A1 GLU 40 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 1ii5A1 GLU 40 HG3 -0.05 0.06 0.10 -0.04 2.34 2.41 1ii5A1 SER 41 H -0.22 0.50 -0.20 -0.55 8.46 8.00 1ii5A1 SER 41 HA -0.14 0.01 0.44 -0.75 4.49 4.05 1ii5A1 SER 41 HB2 -0.15 -0.09 0.12 -0.04 3.95 3.79 1ii5A1 SER 41 HB3 -0.14 0.07 0.16 -0.04 3.93 3.98 1ii5A1 GLN 42 H -0.49 0.30 -0.48 -0.55 8.47 7.25 1ii5A1 GLN 42 HA -0.41 0.14 0.81 -0.75 4.36 4.15 1ii5A1 GLN 42 HB2 -2.11 0.02 0.03 -0.04 2.15 0.05 1ii5A1 GLN 42 HB3 -1.46 -0.06 0.09 -0.04 2.02 0.54 1ii5A1 GLN 42 HG2 -0.87 0.19 -0.08 -0.04 2.40 1.60 1ii5A1 GLN 42 HG3 -1.73 -0.11 -0.08 -0.04 2.39 0.44 1ii5A1 GLN 42 HE21 -0.21 -0.03 -0.09 -0.04 6.97 6.60 1ii5A1 GLN 42 HE22 -0.32 -0.02 -0.23 -0.04 7.69 7.07 1ii5A1 LYS 43 H -0.22 0.28 -0.22 -0.55 8.42 7.72 1ii5A1 LYS 43 HA -0.03 0.03 0.35 -0.75 4.32 3.90 1ii5A1 TRP 44 H 0.01 0.52 -0.05 -0.55 7.97 7.91 1ii5A1 TRP 44 HA 0.01 0.12 0.62 -0.75 4.62 4.61 1ii5A1 TRP 44 HB2 -0.06 -0.07 0.04 -0.04 3.23 3.10 1ii5A1 TRP 44 HB3 0.06 0.02 -0.08 -0.04 3.23 3.19 1ii5A1 TRP 44 HD1 0.01 0.11 -0.17 -0.04 7.22 7.12 1ii5A1 TRP 44 HE1 0.02 -0.01 -0.03 -0.04 10.20 10.13 1ii5A1 TRP 44 HE3 -0.15 -0.04 -0.11 -0.04 7.59 7.24 1ii5A1 TRP 44 HZ2 0.03 -0.01 -0.02 -0.04 7.44 7.40 1ii5A1 TRP 44 HZ3 0.08 -0.06 -0.13 -0.04 7.13 6.98 1ii5A1 TRP 44 HH2 0.08 -0.06 -0.05 -0.04 7.19 7.12 1ii5A1 ASN 45 H 0.17 0.19 0.12 -0.55 8.53 8.46 1ii5A1 ASN 45 HA 0.12 0.14 0.69 -0.75 4.76 4.95 1ii5A1 ASN 45 HB2 0.05 0.05 -0.06 -0.04 2.88 2.87 1ii5A1 ASN 45 HB3 0.04 -0.03 -0.03 -0.04 2.79 2.74 1ii5A1 ASN 45 HD21 0.05 0.41 -0.10 -0.04 7.03 7.36 1ii5A1 ASN 45 HD22 0.04 0.45 -0.11 -0.04 7.74 8.08 1ii5A1 SER 46 H 0.07 0.24 0.19 -0.55 8.46 8.40 1ii5A1 SER 46 HA -0.06 0.24 1.02 -0.75 4.49 4.94 1ii5A1 SER 46 HB2 -0.07 -0.00 -0.02 -0.04 3.95 3.82 1ii5A1 SER 46 HB3 -0.65 -0.04 -0.08 -0.04 3.93 3.12 1ii5A1 GLU 47 H -0.32 0.53 0.21 -0.55 8.60 8.48 1ii5A1 GLU 47 HA -0.08 0.12 0.77 -0.75 4.29 4.34 1ii5A1 GLU 47 HB2 -0.08 0.01 -0.15 -0.04 2.09 1.83 1ii5A1 GLU 47 HB3 -0.12 -0.04 0.08 -0.04 1.99 1.87 1ii5A1 GLU 47 HG2 -0.02 0.06 -0.12 -0.04 2.34 2.22 1ii5A1 GLU 47 HG3 -0.01 0.01 0.02 -0.04 2.34 2.31 1ii5A1 TYR 48 H 0.07 0.16 0.08 -0.55 8.29 8.05 1ii5A1 TYR 48 HA -0.22 0.33 0.90 -0.75 4.56 4.81 1ii5A1 TYR 48 HB2 0.08 -0.00 0.05 -0.04 3.06 3.15 1ii5A1 TYR 48 HB3 -0.75 -0.01 -0.07 -0.04 2.98 2.12 1ii5A1 TYR 48 HD2 -0.15 0.04 -0.07 -0.04 7.15 6.93 1ii5A1 TYR 48 HE2 0.05 0.01 -0.10 -0.04 6.85 6.77 1ii5A1 VAL 49 H -0.15 0.65 0.28 -0.55 8.24 8.48 1ii5A1 VAL 49 HA 0.09 0.14 0.91 -0.75 4.13 4.51 1ii5A1 VAL 49 HB -0.08 -0.06 0.00 -0.04 2.12 1.94 1ii5A1 VAL 49 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.84 1ii5A1 VAL 49 HG23 -0.04 0.03 -0.30 -0.04 0.95 0.60 1ii5A1 ARG 50 H 0.24 0.16 0.11 -0.55 8.46 8.42 1ii5A1 ARG 50 HA 0.12 0.13 0.61 -0.75 4.34 4.44 1ii5A1 ARG 50 HB2 0.48 0.02 0.10 -0.04 1.90 2.47 1ii5A1 ARG 50 HB3 0.11 -0.03 0.11 -0.04 1.80 1.95 1ii5A1 ARG 50 HG2 -0.07 0.04 -0.20 -0.04 1.67 1.41 1ii5A1 ARG 50 HG3 0.03 0.03 0.05 -0.04 1.67 1.75 1ii5A1 ARG 50 HD2 -0.29 0.03 -0.01 -0.04 3.22 2.91 1ii5A1 ARG 50 HD3 -0.16 -0.03 -0.04 -0.04 3.22 2.96 1ii5A1 GLN 51 H 0.02 0.70 0.38 -0.55 8.47 9.03 1ii5A1 GLN 51 HA -0.02 0.15 0.86 -0.75 4.36 4.60 1ii5A1 GLN 51 HB2 -0.02 0.00 -0.08 -0.04 2.15 2.00 1ii5A1 GLN 51 HB3 -0.03 -0.11 0.01 -0.04 2.02 1.84 1ii5A1 GLN 51 HG2 -0.07 0.04 -0.03 -0.04 2.40 2.30 1ii5A1 GLN 51 HG3 -0.07 -0.07 -0.06 -0.04 2.39 2.15 1ii5A1 GLN 51 HE21 -0.05 0.01 -0.15 -0.04 6.97 6.74 1ii5A1 GLN 51 HE22 -0.06 0.22 -0.32 -0.04 7.69 7.49 1ii5A1 ASN 52 H -0.02 0.14 0.12 -0.55 8.53 8.22 1ii5A1 ASN 52 HA -0.04 0.14 0.46 -0.75 4.76 4.57 1ii5A1 ASN 52 HB2 -0.02 0.07 0.10 -0.04 2.88 2.99 1ii5A1 ASN 52 HB3 -0.02 -0.07 0.14 -0.04 2.79 2.80 1ii5A1 ASN 52 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.96 1ii5A1 ASN 52 HD22 -0.03 0.04 0.07 -0.04 7.74 7.78 1ii5A1 SER 53 H -0.02 0.14 -0.02 -0.55 8.46 8.01 1ii5A1 SER 53 HA 0.01 0.24 0.59 -0.75 4.49 4.57 1ii5A1 SER 53 HB2 0.01 -0.00 0.14 -0.04 3.95 4.05 1ii5A1 SER 53 HB3 -0.00 0.21 -0.22 -0.04 3.93 3.89 1ii5A1 ILE 54 H 0.01 0.30 0.16 -0.55 8.25 8.17 1ii5A1 ILE 54 HA -0.01 0.13 0.38 -0.75 4.18 3.92 1ii5A1 ILE 54 HB 0.01 0.06 0.16 -0.04 1.89 2.08 1ii5A1 ILE 54 HG12 -0.00 0.05 -0.08 -0.04 1.49 1.41 1ii5A1 ILE 54 HG13 0.00 -0.03 0.02 -0.04 1.21 1.16 1ii5A1 ILE 54 HG23 0.03 0.02 -0.13 -0.04 0.93 0.81 1ii5A1 ILE 54 HD13 -0.02 0.03 0.03 -0.04 0.88 0.88 1ii5A1 SER 55 H -0.00 0.11 -0.07 -0.55 8.46 7.96 1ii5A1 SER 55 HA -0.01 0.13 0.31 -0.75 4.49 4.16 1ii5A1 SER 55 HB2 -0.01 -0.05 0.03 -0.04 3.95 3.89 1ii5A1 SER 55 HB3 -0.01 0.10 -0.05 -0.04 3.93 3.93 1ii5A1 ALA 56 H -0.02 0.02 -0.30 -0.55 8.40 7.55 1ii5A1 ALA 56 HA -0.03 0.12 0.39 -0.75 4.34 4.07 1ii5A1 ALA 56 HB3 -0.02 0.01 0.06 -0.04 1.41 1.41 1ii5A1 GLY 57 H -0.03 0.41 -0.26 -0.55 8.43 8.01 1ii5A1 GLY 57 HA2 -0.06 0.05 0.36 -0.51 4.01 3.84 1ii5A1 GLY 57 HA3 -0.06 0.06 0.24 -0.51 4.01 3.74 1ii5A1 ILE 58 H -0.05 0.57 -0.12 -0.55 8.25 8.10 1ii5A1 ILE 58 HA -0.10 0.04 0.35 -0.75 4.18 3.71 1ii5A1 ILE 58 HB -0.04 0.04 0.09 -0.04 1.89 1.94 1ii5A1 ILE 58 HG12 -0.13 -0.02 -0.06 -0.04 1.49 1.24 1ii5A1 ILE 58 HG13 -0.05 0.19 0.01 -0.04 1.21 1.33 1ii5A1 ILE 58 HG23 -0.08 0.01 -0.13 -0.04 0.93 0.69 1ii5A1 ILE 58 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.73 1ii5A1 THR 59 H -0.04 0.46 -0.21 -0.55 8.28 7.94 1ii5A1 THR 59 HA -0.04 0.07 0.38 -0.75 4.39 4.04 1ii5A1 THR 59 HB -0.03 0.10 0.12 -0.04 4.32 4.47 1ii5A1 THR 59 HG23 -0.03 -0.01 -0.09 -0.04 1.22 1.05 1ii5A1 ALA 60 H -0.05 0.42 -0.27 -0.55 8.40 7.95 1ii5A1 ALA 60 HA -0.05 0.03 0.39 -0.75 4.34 3.95 1ii5A1 ALA 60 HB3 -0.06 0.03 0.02 -0.04 1.41 1.35 1ii5A1 VAL 61 H -0.08 0.39 -0.36 -0.55 8.24 7.64 1ii5A1 VAL 61 HA -0.09 0.16 0.43 -0.75 4.13 3.87 1ii5A1 VAL 61 HB -0.10 0.09 -0.01 -0.04 2.12 2.05 1ii5A1 VAL 61 HG13 -0.10 0.02 -0.47 -0.04 0.97 0.38 1ii5A1 VAL 61 HG23 -0.13 0.02 -0.26 -0.04 0.95 0.53 1ii5A1 ALA 62 H -0.06 0.47 -0.10 -0.55 8.40 8.16 1ii5A1 ALA 62 HA -0.05 0.13 0.41 -0.75 4.34 4.08 1ii5A1 ALA 62 HB3 -0.04 -0.00 0.07 -0.04 1.41 1.40 1ii5A1 GLU 63 H -0.05 0.49 -0.24 -0.55 8.60 8.26 1ii5A1 GLU 63 HA -0.03 0.09 0.57 -0.75 4.29 4.16 1ii5A1 GLY 64 H -0.05 0.37 -0.63 -0.55 8.43 7.57 1ii5A1 GLY 64 HA2 -0.06 0.10 0.33 -0.51 4.01 3.87 1ii5A1 GLY 64 HA3 -0.05 0.03 0.46 -0.51 4.01 3.94 1ii5A1 GLU 65 H -0.06 0.27 -0.19 -0.55 8.60 8.07 1ii5A1 GLU 65 HA -0.06 0.06 0.49 -0.75 4.29 4.03 1ii5A1 GLU 65 HB2 -0.06 -0.03 0.08 -0.04 2.09 2.05 1ii5A1 GLU 65 HB3 -0.05 -0.07 0.01 -0.04 1.99 1.84 1ii5A1 GLU 65 HG2 -0.04 -0.03 0.00 -0.04 2.34 2.23 1ii5A1 GLU 65 HG3 -0.04 0.10 -0.09 -0.04 2.34 2.27 1ii5A1 LEU 66 H -0.09 0.40 -0.18 -0.55 8.37 7.96 1ii5A1 LEU 66 HA -0.13 0.15 0.79 -0.75 4.35 4.41 1ii5A1 LEU 66 HB2 -0.12 -0.04 -0.29 -0.04 1.64 1.14 1ii5A1 LEU 66 HB3 -0.17 0.03 -0.03 -0.04 1.64 1.44 1ii5A1 LEU 66 HG -0.09 -0.06 -0.36 -0.04 1.64 1.09 1ii5A1 LEU 66 HD13 -0.12 0.00 -0.05 -0.04 0.93 0.72 1ii5A1 LEU 66 HD23 -0.13 0.04 -0.18 -0.04 0.89 0.58 1ii5A1 ASP 67 H -0.18 0.53 0.34 -0.55 8.40 8.54 1ii5A1 ASP 67 HA -0.12 0.16 0.78 -0.75 4.63 4.69 1ii5A1 ASP 67 HB2 -0.21 0.01 0.13 -0.04 2.71 2.59 1ii5A1 ASP 67 HB3 -0.17 -0.04 0.08 -0.04 2.70 2.53 1ii5A1 ILE 68 H -0.26 0.38 0.24 -0.55 8.25 8.06 1ii5A1 ILE 68 HA -0.18 0.34 0.73 -0.75 4.18 4.32 1ii5A1 ILE 68 HB -0.22 0.05 -0.25 -0.04 1.89 1.43 1ii5A1 ILE 68 HG12 -0.35 -0.02 -0.24 -0.04 1.49 0.84 1ii5A1 ILE 68 HG13 -0.08 0.15 -0.07 -0.04 1.21 1.17 1ii5A1 ILE 68 HG23 -0.86 -0.02 -0.17 -0.04 0.93 -0.17 1ii5A1 ILE 68 HD13 -0.03 -0.03 -0.14 -0.04 0.88 0.64 1ii5A1 LEU 69 H -0.19 0.59 0.30 -0.55 8.37 8.53 1ii5A1 LEU 69 HA -0.25 0.19 0.94 -0.75 4.35 4.48 1ii5A1 LEU 69 HB2 -0.14 0.07 -0.09 -0.04 1.64 1.44 1ii5A1 LEU 69 HB3 -0.13 -0.08 0.14 -0.04 1.64 1.53 1ii5A1 LEU 69 HG -0.09 0.05 -0.29 -0.04 1.64 1.26 1ii5A1 LEU 69 HD13 -0.12 0.03 -0.15 -0.04 0.93 0.65 1ii5A1 LEU 69 HD23 -0.07 -0.05 -0.19 -0.04 0.89 0.54 1ii5A1 ILE 70 H -0.36 0.79 0.27 -0.55 8.25 8.40 1ii5A1 ILE 70 HA -0.57 0.16 1.06 -0.75 4.18 4.08 1ii5A1 ILE 70 HB -1.10 -0.04 0.04 -0.04 1.89 0.75 1ii5A1 ILE 70 HG12 -0.47 0.19 -0.04 -0.04 1.49 1.13 1ii5A1 ILE 70 HG13 -0.30 -0.06 -0.25 -0.04 1.21 0.55 1ii5A1 ILE 70 HG23 -1.16 0.00 -0.20 -0.04 0.93 -0.47 1ii5A1 ILE 70 HD13 -0.28 -0.00 -0.20 -0.04 0.88 0.36 1ii5A1 GLY 71 H 0.21 0.24 0.19 -0.55 8.43 8.52 1ii5A1 GLY 71 HA2 0.06 -0.01 0.25 -0.51 4.01 3.79 1ii5A1 GLY 71 HA3 -0.02 0.39 0.81 -0.51 4.01 4.69 1ii5A1 PRO 72 HA -0.97 0.12 0.51 -0.51 4.44 3.59 1ii5A1 PRO 72 HB2 -1.35 -0.02 0.19 -0.04 2.28 1.06 1ii5A1 PRO 72 HB3 -1.18 0.02 0.11 -0.04 2.02 0.92 1ii5A1 PRO 72 HG2 -0.28 -0.01 0.13 -0.04 2.03 1.83 1ii5A1 PRO 72 HG3 -0.17 -0.01 0.18 -0.04 2.03 1.99 1ii5A1 PRO 72 HD2 -0.08 0.41 0.30 -0.04 3.68 4.27 1ii5A1 PRO 72 HD3 -0.02 0.06 0.09 -0.04 3.65 3.75 1ii5A1 ILE 73 H -0.01 0.60 -0.23 -0.55 8.25 8.06 1ii5A1 ILE 73 HA -0.06 -0.00 0.62 -0.75 4.18 3.97 1ii5A1 ILE 73 HB 0.27 0.30 0.10 -0.04 1.89 2.51 1ii5A1 ILE 73 HG12 0.02 -0.07 -0.24 -0.04 1.49 1.15 1ii5A1 ILE 73 HG13 0.03 -0.17 -0.52 -0.04 1.21 0.51 1ii5A1 ILE 73 HG23 0.22 0.00 -0.19 -0.04 0.93 0.92 1ii5A1 ILE 73 HD13 0.07 0.05 -0.30 -0.04 0.88 0.66 1ii5A1 SER 74 H -0.01 0.06 0.14 -0.55 8.46 8.11 1ii5A1 SER 74 HA 0.15 0.33 0.46 -0.75 4.49 4.68 1ii5A1 SER 74 HB2 0.04 -0.12 0.07 -0.04 3.95 3.90 1ii5A1 SER 74 HB3 0.06 0.08 -0.09 -0.04 3.93 3.93 1ii5A1 VAL 75 H -0.10 0.62 0.26 -0.55 8.24 8.48 1ii5A1 VAL 75 HA -1.01 0.06 0.61 -0.75 4.13 3.04 1ii5A1 VAL 75 HB -0.25 -0.01 0.18 -0.04 2.12 2.00 1ii5A1 VAL 75 HG13 -0.65 -0.00 -0.10 -0.04 0.97 0.17 1ii5A1 VAL 75 HG23 -0.31 0.04 -0.14 -0.04 0.95 0.50 1ii5A1 THR 76 H -0.21 0.18 0.13 -0.55 8.28 7.84 1ii5A1 THR 76 HA -0.08 0.33 0.92 -0.75 4.39 4.80 1ii5A1 THR 76 HB -0.07 0.03 0.08 -0.04 4.32 4.31 1ii5A1 THR 76 HG23 -0.02 0.04 -0.26 -0.04 1.22 0.94 1ii5A1 PRO 77 HA -0.02 0.14 0.38 -0.51 4.44 4.42 1ii5A1 PRO 77 HB2 -0.06 -0.00 0.06 -0.04 2.28 2.24 1ii5A1 PRO 77 HB3 -0.04 0.10 0.06 -0.04 2.02 2.11 1ii5A1 PRO 77 HG2 -0.07 0.08 0.09 -0.04 2.03 2.09 1ii5A1 PRO 77 HG3 -0.05 0.10 0.08 -0.04 2.03 2.12 1ii5A1 PRO 77 HD2 -0.09 0.06 0.20 -0.04 3.68 3.81 1ii5A1 PRO 77 HD3 -0.06 0.23 0.24 -0.04 3.65 4.01 1ii5A1 GLU 78 H -0.05 0.11 -0.13 -0.55 8.60 7.98 1ii5A1 GLU 78 HA -0.02 0.15 0.37 -0.75 4.29 4.04 1ii5A1 ARG 79 H 0.04 0.03 -0.32 -0.55 8.46 7.65 1ii5A1 ARG 79 HA 0.09 0.11 0.51 -0.75 4.34 4.29 1ii5A1 ARG 79 HB2 0.21 -0.04 0.11 -0.04 1.90 2.15 1ii5A1 ARG 79 HB3 0.38 0.06 -0.04 -0.04 1.80 2.16 1ii5A1 ARG 79 HG2 0.09 0.01 -0.06 -0.04 1.67 1.66 1ii5A1 ARG 79 HG3 0.06 -0.11 -0.06 -0.04 1.67 1.52 1ii5A1 ARG 79 HD2 0.15 0.18 0.02 -0.04 3.22 3.52 1ii5A1 ARG 79 HD3 0.22 0.03 -0.06 -0.04 3.22 3.37 1ii5A1 ALA 80 H 0.11 0.50 -0.07 -0.55 8.40 8.39 1ii5A1 ALA 80 HA 0.33 0.03 0.36 -0.75 4.34 4.30 1ii5A1 ALA 80 HB3 0.08 -0.00 0.04 -0.04 1.41 1.49 1ii5A1 ALA 81 H 0.05 0.15 -0.64 -0.55 8.40 7.42 1ii5A1 ALA 81 HA 0.03 0.09 0.52 -0.75 4.34 4.23 1ii5A1 ALA 81 HB3 0.01 0.00 0.06 -0.04 1.41 1.43 1ii5A1 ILE 82 H 0.04 0.32 -0.42 -0.55 8.25 7.64 1ii5A1 ILE 82 HA 0.00 -0.05 0.46 -0.75 4.18 3.84 1ii5A1 ILE 82 HB -0.00 0.10 0.08 -0.04 1.89 2.02 1ii5A1 ILE 82 HG12 0.00 -0.06 0.02 -0.04 1.49 1.41 1ii5A1 ILE 82 HG13 0.02 0.14 0.14 -0.04 1.21 1.47 1ii5A1 ILE 82 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.72 1ii5A1 ILE 82 HD13 0.01 -0.03 0.01 -0.04 0.88 0.83 1ii5A1 GLU 83 H -0.01 0.05 0.20 -0.55 8.60 8.30 1ii5A1 GLU 83 HA -0.00 0.06 0.47 -0.75 4.29 4.07 1ii5A1 GLY 84 H -0.01 0.13 0.22 -0.55 8.43 8.22 1ii5A1 GLY 84 HA2 -0.02 -0.01 0.42 -0.51 4.01 3.89 1ii5A1 GLY 84 HA3 -0.02 0.17 0.61 -0.51 4.01 4.25 1ii5A1 ILE 85 H -0.02 0.39 -0.12 -0.55 8.25 7.94 1ii5A1 ILE 85 HA -0.06 0.18 1.06 -0.75 4.18 4.62 1ii5A1 ILE 85 HB -0.17 -0.03 0.04 -0.04 1.89 1.69 1ii5A1 ILE 85 HG12 -0.09 -0.11 -0.13 -0.04 1.49 1.12 1ii5A1 ILE 85 HG13 -0.04 0.27 -0.10 -0.04 1.21 1.30 1ii5A1 ILE 85 HG23 -0.08 0.00 -0.26 -0.04 0.93 0.54 1ii5A1 ILE 85 HD13 -0.14 0.03 -0.30 -0.04 0.88 0.43 1ii5A1 THR 86 H -0.09 0.65 0.19 -0.55 8.28 8.48 1ii5A1 THR 86 HA 0.05 0.14 0.63 -0.75 4.39 4.46 1ii5A1 THR 86 HB 0.03 -0.02 -0.16 -0.04 4.32 4.13 1ii5A1 THR 86 HG23 0.03 0.00 -0.27 -0.04 1.22 0.94 1ii5A1 PHE 87 H 0.30 0.13 0.13 -0.55 8.34 8.34 1ii5A1 PHE 87 HA 0.08 0.20 0.89 -0.75 4.62 5.04 1ii5A1 PHE 87 HB2 0.05 -0.06 0.09 -0.04 3.15 3.20 1ii5A1 PHE 87 HB3 0.07 0.20 0.03 -0.04 3.06 3.31 1ii5A1 PHE 87 HD2 0.07 0.02 -0.13 -0.04 7.28 7.19 1ii5A1 PHE 87 HE2 0.04 -0.01 -0.37 -0.04 7.38 6.99 1ii5A1 PHE 87 HZ 0.02 -0.05 -0.11 -0.04 7.32 7.14 1ii5A1 THR 88 H 0.28 0.42 0.26 -0.55 8.28 8.69 1ii5A1 THR 88 HA 0.16 0.07 0.55 -0.75 4.39 4.42 1ii5A1 THR 88 HB 0.16 -0.03 0.12 -0.04 4.32 4.52 1ii5A1 THR 88 HG23 0.26 0.01 -0.07 -0.04 1.22 1.38 1ii5A1 GLN 89 H 0.12 0.04 0.12 -0.55 8.47 8.21 1ii5A1 GLN 89 HA 0.08 0.09 0.44 -0.75 4.36 4.22 1ii5A1 GLN 89 HB2 0.10 -0.06 0.13 -0.04 2.15 2.27 1ii5A1 GLN 89 HB3 0.08 0.14 0.04 -0.04 2.02 2.24 1ii5A1 GLN 89 HG2 0.08 -0.06 0.06 -0.04 2.40 2.45 1ii5A1 GLN 89 HG3 0.08 0.01 0.04 -0.04 2.39 2.48 1ii5A1 GLN 89 HE21 0.05 0.00 -0.01 -0.04 6.97 6.97 1ii5A1 GLN 89 HE22 0.07 -0.03 -0.02 -0.04 7.69 7.66 1ii5A1 PRO 90 HA 0.08 0.18 0.67 -0.51 4.44 4.86 1ii5A1 PRO 90 HB2 -0.06 -0.05 0.05 -0.04 2.28 2.17 1ii5A1 PRO 90 HB3 -0.03 -0.02 -0.03 -0.04 2.02 1.89 1ii5A1 PRO 90 HG2 -0.01 0.02 0.07 -0.04 2.03 2.06 1ii5A1 PRO 90 HG3 -0.03 0.03 0.06 -0.04 2.03 2.04 1ii5A1 PRO 90 HD2 0.03 0.05 0.22 -0.04 3.68 3.94 1ii5A1 PRO 90 HD3 0.02 0.17 0.13 -0.04 3.65 3.93 1ii5A1 TYR 91 H -0.09 0.48 0.35 -0.55 8.29 8.48 1ii5A1 TYR 91 HA 0.04 0.22 0.87 -0.75 4.56 4.94 1ii5A1 TYR 91 HB2 0.08 -0.03 0.12 -0.04 3.06 3.18 1ii5A1 TYR 91 HB3 -0.06 0.05 -0.03 -0.04 2.98 2.90 1ii5A1 TYR 91 HD2 0.00 0.01 -0.08 -0.04 7.15 7.04 1ii5A1 TYR 91 HE2 0.19 0.00 -0.24 -0.04 6.85 6.76 1ii5A1 PHE 92 H -0.24 0.23 0.19 -0.55 8.34 7.96 1ii5A1 PHE 92 HA -0.11 0.16 0.59 -0.75 4.62 4.50 1ii5A1 PHE 92 HB2 -0.13 0.10 -0.28 -0.04 3.15 2.80 1ii5A1 PHE 92 HB3 -0.50 -0.11 -0.05 -0.04 3.06 2.36 1ii5A1 PHE 92 HD2 -0.35 -0.01 -0.19 -0.04 7.28 6.68 1ii5A1 PHE 92 HE2 0.03 -0.05 -0.06 -0.04 7.38 7.27 1ii5A1 PHE 92 HZ 0.16 0.01 -0.01 -0.04 7.32 7.44 1ii5A1 SER 93 H -0.95 0.26 0.09 -0.55 8.46 7.32 1ii5A1 SER 93 HA -0.35 0.12 0.86 -0.75 4.49 4.37 1ii5A1 SER 93 HB2 -0.27 0.01 -0.02 -0.04 3.95 3.63 1ii5A1 SER 93 HB3 -0.40 0.01 0.15 -0.04 3.93 3.65 1ii5A1 SER 94 H -0.41 0.69 0.26 -0.55 8.46 8.45 1ii5A1 SER 94 HA -0.10 0.21 0.94 -0.75 4.49 4.79 1ii5A1 SER 94 HB2 -0.69 -0.03 -0.08 -0.04 3.95 3.11 1ii5A1 SER 94 HB3 -0.52 0.04 0.00 -0.04 3.93 3.41 1ii5A1 GLY 95 H -0.01 0.16 0.27 -0.55 8.43 8.31 1ii5A1 GLY 95 HA2 -0.11 0.29 1.02 -0.51 4.01 4.70 1ii5A1 GLY 95 HA3 -0.07 0.11 0.40 -0.51 4.01 3.95 1ii5A1 ILE 96 H -0.15 0.51 0.22 -0.55 8.25 8.29 1ii5A1 ILE 96 HA -0.03 -0.01 0.77 -0.75 4.18 4.15 1ii5A1 ILE 96 HB -0.26 -0.02 0.06 -0.04 1.89 1.62 1ii5A1 ILE 96 HG12 -0.10 0.05 -0.24 -0.04 1.49 1.16 1ii5A1 ILE 96 HG13 0.03 -0.01 -0.19 -0.04 1.21 1.00 1ii5A1 ILE 96 HG23 0.00 0.00 -0.21 -0.04 0.93 0.69 1ii5A1 ILE 96 HD13 -0.02 -0.00 -0.22 -0.04 0.88 0.59 1ii5A1 GLY 97 H 0.02 0.52 0.23 -0.55 8.43 8.66 1ii5A1 GLY 97 HA2 -0.04 0.27 0.99 -0.51 4.01 4.73 1ii5A1 GLY 97 HA3 0.00 0.06 0.38 -0.51 4.01 3.94 1ii5A1 LEU 98 H -0.02 0.30 0.20 -0.55 8.37 8.30 1ii5A1 LEU 98 HA -0.03 0.34 1.08 -0.75 4.35 4.98 1ii5A1 LEU 98 HB2 -0.11 -0.06 0.02 -0.04 1.64 1.46 1ii5A1 LEU 98 HB3 -0.23 0.09 -0.13 -0.04 1.64 1.33 1ii5A1 LEU 98 HG -0.05 -0.08 -0.48 -0.04 1.64 0.99 1ii5A1 LEU 98 HD13 -0.07 0.01 -0.20 -0.04 0.93 0.63 1ii5A1 LEU 98 HD23 -0.07 0.02 -0.21 -0.04 0.89 0.59 1ii5A1 LEU 99 H -0.07 0.61 0.36 -0.55 8.37 8.73 1ii5A1 LEU 99 HA -0.03 0.26 0.89 -0.75 4.35 4.72 1ii5A1 LEU 99 HB2 -0.02 -0.08 -0.02 -0.04 1.64 1.48 1ii5A1 LEU 99 HB3 -0.06 -0.08 0.15 -0.04 1.64 1.61 1ii5A1 LEU 99 HG -0.02 0.10 -0.23 -0.04 1.64 1.45 1ii5A1 LEU 99 HD13 0.05 0.01 -0.24 -0.04 0.93 0.71 1ii5A1 LEU 99 HD23 -0.09 -0.02 -0.12 -0.04 0.89 0.62 1ii5A1 ILE 100 H -0.06 0.75 0.36 -0.55 8.25 8.76 1ii5A1 ILE 100 HA -0.10 0.20 0.86 -0.75 4.18 4.38 1ii5A1 ILE 100 HB -0.07 0.12 0.16 -0.04 1.89 2.06 1ii5A1 ILE 100 HG12 -0.07 -0.02 -0.06 -0.04 1.49 1.30 1ii5A1 ILE 100 HG13 0.00 0.08 -0.35 -0.04 1.21 0.90 1ii5A1 ILE 100 HG23 -0.71 -0.02 -0.21 -0.04 0.93 -0.05 1ii5A1 ILE 100 HD13 0.12 -0.03 -0.27 -0.04 0.88 0.65 1ii5A1 PRO 101 HA 0.02 0.18 0.66 -0.51 4.44 4.79 1ii5A1 PRO 101 HB2 0.05 -0.17 0.11 -0.04 2.28 2.23 1ii5A1 PRO 101 HB3 0.03 0.11 0.17 -0.04 2.02 2.30 1ii5A1 PRO 101 HG2 0.04 0.10 0.13 -0.04 2.03 2.26 1ii5A1 PRO 101 HG3 0.02 0.13 0.05 -0.04 2.03 2.18 1ii5A1 PRO 101 HD2 0.07 0.07 0.27 -0.04 3.68 4.05 1ii5A1 PRO 101 HD3 -0.01 0.23 0.21 -0.04 3.65 4.03 1ii5A1 GLY 102 H 0.03 0.53 0.33 -0.55 8.43 8.77 1ii5A1 GLY 102 HA2 0.03 0.03 0.34 -0.51 4.01 3.90 1ii5A1 GLY 102 HA3 0.03 0.10 0.35 -0.51 4.01 3.98 1ii5A1 THR 103 H 0.04 0.10 -0.27 -0.55 8.28 7.59 1ii5A1 THR 103 HA 0.03 0.11 0.50 -0.75 4.39 4.28 1ii5A1 THR 103 HB 0.03 0.01 0.08 -0.04 4.32 4.40 1ii5A1 THR 103 HG23 0.02 0.00 0.03 -0.04 1.22 1.24 1ii5A1 ALA 104 H 0.07 0.41 -0.31 -0.55 8.40 8.03 1ii5A1 ALA 104 HA 0.08 0.13 0.66 -0.75 4.34 4.45 1ii5A1 ALA 104 HB3 0.23 0.03 0.13 -0.04 1.41 1.75 1ii5A1 THR 105 H 0.07 0.30 -0.40 -0.55 8.28 7.70 1ii5A1 THR 105 HA 0.14 0.01 0.30 -0.75 4.39 4.08 1ii5A1 THR 105 HB 0.05 -0.05 -0.02 -0.04 4.32 4.26 1ii5A1 THR 105 HG23 0.05 0.00 -0.01 -0.04 1.22 1.22 1ii5A1 PRO 106 HA 0.01 0.06 0.43 -0.51 4.44 4.43 1ii5A1 PRO 106 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.22 1ii5A1 PRO 106 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.02 1ii5A1 PRO 106 HG2 0.01 0.06 0.03 -0.04 2.03 2.10 1ii5A1 PRO 106 HG3 0.01 -0.00 -0.00 -0.04 2.03 2.00 1ii5A1 PRO 106 HD2 0.03 0.19 -0.12 -0.04 3.68 3.74 1ii5A1 PRO 106 HD3 0.04 0.07 -0.04 -0.04 3.65 3.67 1ii5A1 LEU 107 H -0.01 0.36 -0.33 -0.55 8.37 7.85 1ii5A1 LEU 107 HA -0.17 0.06 0.51 -0.75 4.35 3.99 1ii5A1 LEU 107 HB2 -0.39 0.15 0.08 -0.04 1.64 1.44 1ii5A1 LEU 107 HB3 -0.50 -0.02 0.08 -0.04 1.64 1.16 1ii5A1 LEU 107 HG -0.05 -0.02 0.03 -0.04 1.64 1.56 1ii5A1 LEU 107 HD13 -0.05 -0.00 0.04 -0.04 0.93 0.88 1ii5A1 LEU 107 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.70 1ii5A1 PHE 108 H 0.11 0.32 -0.27 -0.55 8.34 7.96 1ii5A1 PHE 108 HA -0.02 0.12 0.93 -0.75 4.62 4.90 1ii5A1 PHE 108 HB2 -0.00 0.02 0.11 -0.04 3.15 3.23 1ii5A1 PHE 108 HB3 -0.01 -0.11 -0.04 -0.04 3.06 2.86 1ii5A1 PHE 108 HD2 -0.00 0.05 -0.13 -0.04 7.28 7.15 1ii5A1 PHE 108 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 1ii5A1 PHE 108 HZ 0.01 -0.04 -0.14 -0.04 7.32 7.11 1ii5A1 ARG 109 H 0.00 0.16 0.03 -0.55 8.46 8.10 1ii5A1 ARG 109 HA 0.03 0.19 0.87 -0.75 4.34 4.68 1ii5A1 ARG 109 HB2 -0.01 -0.04 -0.05 -0.04 1.90 1.76 1ii5A1 ARG 109 HB3 0.00 -0.02 0.07 -0.04 1.80 1.81 1ii5A1 ARG 109 HG2 0.01 -0.04 -0.55 -0.04 1.67 1.05 1ii5A1 ARG 109 HG3 -0.03 0.07 -0.09 -0.04 1.67 1.57 1ii5A1 ARG 109 HD2 -0.01 0.13 0.02 -0.04 3.22 3.32 1ii5A1 ARG 109 HD3 -0.01 -0.08 -0.01 -0.04 3.22 3.08 1ii5A1 SER 110 H 0.01 0.21 0.14 -0.55 8.46 8.28 1ii5A1 SER 110 HA -0.03 0.15 0.45 -0.75 4.49 4.31 1ii5A1 SER 110 HB2 -0.04 -0.06 0.16 -0.04 3.95 3.98 1ii5A1 SER 110 HB3 -0.02 0.23 -0.12 -0.04 3.93 3.98 1ii5A1 VAL 111 H -0.13 0.23 0.12 -0.55 8.24 7.92 1ii5A1 VAL 111 HA -0.22 0.11 0.39 -0.75 4.13 3.65 1ii5A1 VAL 111 HB -1.33 0.07 0.07 -0.04 2.12 0.88 1ii5A1 VAL 111 HG13 -0.37 0.02 0.01 -0.04 0.97 0.59 1ii5A1 VAL 111 HG23 -0.17 0.02 0.02 -0.04 0.95 0.78 1ii5A1 GLY 112 H -0.06 0.04 -0.23 -0.55 8.43 7.63 1ii5A1 GLY 112 HA2 0.01 0.13 0.41 -0.51 4.01 4.05 1ii5A1 GLY 112 HA3 -0.01 0.04 0.27 -0.51 4.01 3.80 1ii5A1 ASP 113 H -0.03 0.21 -0.46 -0.55 8.40 7.58 1ii5A1 ASP 113 HA -0.05 0.13 0.48 -0.75 4.63 4.43 1ii5A1 ASP 113 HB2 -0.01 0.02 0.16 -0.04 2.71 2.84 1ii5A1 ASP 113 HB3 -0.19 0.26 0.25 -0.04 2.70 2.98 1ii5A1 LEU 114 H 0.02 0.36 -0.50 -0.55 8.37 7.70 1ii5A1 LEU 114 HA 0.18 0.04 0.45 -0.75 4.35 4.26 1ii5A1 LEU 114 HB2 0.07 0.28 0.11 -0.04 1.64 2.06 1ii5A1 LEU 114 HB3 0.14 -0.08 -0.07 -0.04 1.64 1.59 1ii5A1 LEU 114 HG 0.06 -0.03 -0.06 -0.04 1.64 1.57 1ii5A1 LEU 114 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.77 1ii5A1 LEU 114 HD23 0.15 -0.01 -0.13 -0.04 0.89 0.85 1ii5A1 LYS 115 H 0.05 0.18 -0.21 -0.55 8.42 7.89 1ii5A1 LYS 115 HA 0.06 0.15 0.27 -0.75 4.32 4.05 1ii5A1 LYS 115 HB2 0.04 0.02 0.15 -0.04 1.87 2.04 1ii5A1 LYS 115 HB3 0.02 0.02 0.15 -0.04 1.79 1.93 1ii5A1 LYS 115 HG2 0.01 -0.04 -0.16 -0.04 1.46 1.23 1ii5A1 LYS 115 HG3 0.02 0.06 0.06 -0.04 1.46 1.55 1ii5A1 LYS 115 HD2 0.01 -0.01 0.02 -0.04 1.69 1.68 1ii5A1 LYS 115 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1ii5A1 LYS 115 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1ii5A1 LYS 115 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1ii5A1 ASN 116 H 0.05 0.61 0.32 -0.55 8.53 8.96 1ii5A1 ASN 116 HA 0.03 -0.01 0.36 -0.75 4.76 4.40 1ii5A1 ASN 116 HB2 0.01 0.23 0.05 -0.04 2.88 3.14 1ii5A1 ASN 116 HB3 0.01 -0.08 0.14 -0.04 2.79 2.82 1ii5A1 ASN 116 HD21 0.00 -0.05 -0.07 -0.04 7.03 6.87 1ii5A1 ASN 116 HD22 0.00 0.07 -0.14 -0.04 7.74 7.63 1ii5A1 LYS 117 H 0.07 0.49 -0.57 -0.55 8.42 7.85 1ii5A1 LYS 117 HA 0.06 0.06 0.58 -0.75 4.32 4.27 1ii5A1 LYS 117 HB2 0.13 0.20 0.01 -0.04 1.87 2.17 1ii5A1 LYS 117 HB3 0.22 -0.11 -0.17 -0.04 1.79 1.70 1ii5A1 LYS 117 HG2 0.29 -0.06 -0.04 -0.04 1.46 1.60 1ii5A1 LYS 117 HG3 0.06 -0.05 0.05 -0.04 1.46 1.48 1ii5A1 LYS 117 HD2 -0.06 0.04 -0.03 -0.04 1.69 1.59 1ii5A1 LYS 117 HD3 -0.15 0.27 0.06 -0.04 1.68 1.82 1ii5A1 LYS 117 HE2 -0.55 -0.06 -0.02 -0.04 2.99 2.31 1ii5A1 LYS 117 HE3 -0.16 -0.07 0.01 -0.04 2.99 2.73 1ii5A1 GLU 118 H 0.08 0.16 0.20 -0.55 8.60 8.49 1ii5A1 GLU 118 HA 0.05 0.17 0.62 -0.75 4.29 4.38 1ii5A1 GLU 118 HB2 0.05 -0.23 0.37 -0.04 2.09 2.24 1ii5A1 GLU 118 HB3 0.04 0.11 0.19 -0.04 1.99 2.30 1ii5A1 GLU 118 HG2 0.05 -0.05 0.21 -0.04 2.34 2.50 1ii5A1 GLU 118 HG3 0.04 0.12 0.15 -0.04 2.34 2.60 1ii5A1 VAL 119 H 0.06 0.41 0.15 -0.55 8.24 8.31 1ii5A1 VAL 119 HA 0.04 0.21 1.03 -0.75 4.13 4.66 1ii5A1 VAL 119 HB 0.08 -0.07 -0.08 -0.04 2.12 2.02 1ii5A1 VAL 119 HG13 0.06 -0.03 -0.31 -0.04 0.97 0.65 1ii5A1 VAL 119 HG23 0.10 0.06 -0.28 -0.04 0.95 0.78 1ii5A1 ALA 120 H 0.01 0.72 0.37 -0.55 8.40 8.97 1ii5A1 ALA 120 HA 0.03 0.26 0.86 -0.75 4.34 4.73 1ii5A1 ALA 120 HB3 -0.00 -0.02 0.11 -0.04 1.41 1.45 1ii5A1 VAL 121 H 0.04 0.63 0.30 -0.55 8.24 8.66 1ii5A1 VAL 121 HA 0.11 0.23 0.79 -0.75 4.13 4.51 1ii5A1 VAL 121 HB 0.11 -0.11 -0.11 -0.04 2.12 1.98 1ii5A1 VAL 121 HG13 0.10 0.05 -0.37 -0.04 0.97 0.71 1ii5A1 VAL 121 HG23 0.06 -0.01 -0.27 -0.04 0.95 0.69 1ii5A1 VAL 122 H 0.21 0.15 0.11 -0.55 8.24 8.17 1ii5A1 VAL 122 HA 0.06 0.16 0.67 -0.75 4.13 4.27 1ii5A1 VAL 122 HB 0.36 -0.07 0.05 -0.04 2.12 2.42 1ii5A1 VAL 122 HG13 0.10 0.06 -0.21 -0.04 0.97 0.88 1ii5A1 VAL 122 HG23 -0.04 0.01 -0.29 -0.04 0.95 0.59 1ii5A1 ARG 123 H 0.05 0.67 0.26 -0.55 8.46 8.88 1ii5A1 ARG 123 HA 0.04 -0.03 0.39 -0.75 4.34 3.98 1ii5A1 ARG 123 HB2 0.02 -0.04 0.08 -0.04 1.90 1.92 1ii5A1 ARG 123 HB3 0.02 0.07 0.09 -0.04 1.80 1.94 1ii5A1 ARG 123 HG2 0.02 0.10 0.16 -0.04 1.67 1.91 1ii5A1 ARG 123 HG3 0.02 -0.04 -0.12 -0.04 1.67 1.49 1ii5A1 ARG 123 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1ii5A1 ARG 123 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 1ii5A1 ASP 124 H 0.02 0.13 0.18 -0.55 8.40 8.18 1ii5A1 ASP 124 HA 0.01 0.04 0.36 -0.75 4.63 4.29 1ii5A1 ASP 124 HB2 0.01 0.03 -0.09 -0.04 2.71 2.63 1ii5A1 ASP 124 HB3 0.02 0.15 0.11 -0.04 2.70 2.95 1ii5A1 THR 125 H 0.04 0.21 -0.02 -0.55 8.28 7.96 1ii5A1 THR 125 HA -0.01 0.21 0.82 -0.75 4.39 4.66 1ii5A1 THR 125 HB -0.11 -0.12 0.17 -0.04 4.32 4.22 1ii5A1 THR 125 HG23 0.11 0.08 -0.14 -0.04 1.22 1.22 1ii5A1 THR 126 H -0.00 0.22 0.13 -0.55 8.28 8.07 1ii5A1 THR 126 HA -0.01 0.11 0.40 -0.75 4.39 4.14 1ii5A1 THR 126 HB 0.17 0.07 0.01 -0.04 4.32 4.53 1ii5A1 THR 126 HG23 0.03 0.02 -0.00 -0.04 1.22 1.23 1ii5A1 ALA 127 H 0.06 0.05 -0.35 -0.55 8.40 7.61 1ii5A1 ALA 127 HA 0.30 0.07 0.23 -0.75 4.34 4.19 1ii5A1 ALA 127 HB3 0.11 0.02 -0.08 -0.04 1.41 1.42 1ii5A1 VAL 128 H 0.07 0.31 -0.35 -0.55 8.24 7.73 1ii5A1 VAL 128 HA 0.08 0.09 0.30 -0.75 4.13 3.84 1ii5A1 VAL 128 HB 0.02 0.04 0.10 -0.04 2.12 2.24 1ii5A1 VAL 128 HG13 0.02 0.01 -0.11 -0.04 0.97 0.86 1ii5A1 VAL 128 HG23 0.05 -0.05 -0.01 -0.04 0.95 0.89 1ii5A1 ASP 129 H -0.02 0.20 -0.19 -0.55 8.40 7.84 1ii5A1 ASP 129 HA -0.06 0.09 0.38 -0.75 4.63 4.29 1ii5A1 ASP 129 HB2 -0.33 0.09 0.10 -0.04 2.71 2.53 1ii5A1 ASP 129 HB3 -0.30 0.03 0.02 -0.04 2.70 2.41 1ii5A1 TRP 130 H 0.12 0.36 -0.13 -0.55 7.97 7.76 1ii5A1 TRP 130 HA 0.07 0.09 0.44 -0.75 4.62 4.47 1ii5A1 TRP 130 HB2 0.09 -0.03 0.02 -0.04 3.23 3.26 1ii5A1 TRP 130 HB3 0.22 0.04 -0.10 -0.04 3.23 3.35 1ii5A1 TRP 130 HD1 0.00 -0.12 -0.35 -0.04 7.22 6.71 1ii5A1 TRP 130 HE1 -0.04 -0.05 -0.13 -0.04 10.20 9.94 1ii5A1 TRP 130 HE3 0.01 -0.01 0.02 -0.04 7.59 7.57 1ii5A1 TRP 130 HZ2 -0.09 -0.00 -0.02 -0.04 7.44 7.29 1ii5A1 TRP 130 HZ3 -0.46 0.03 0.01 -0.04 7.13 6.66 1ii5A1 TRP 130 HH2 -0.19 0.01 0.02 -0.04 7.19 7.00 1ii5A1 ALA 131 H 0.26 0.56 -0.22 -0.55 8.40 8.46 1ii5A1 ALA 131 HA 0.27 0.05 0.32 -0.75 4.34 4.23 1ii5A1 ALA 131 HB3 0.14 0.02 -0.02 -0.04 1.41 1.50 1ii5A1 ASN 132 H 0.11 0.36 -0.24 -0.55 8.53 8.21 1ii5A1 ASN 132 HA 0.06 0.10 0.47 -0.75 4.76 4.64 1ii5A1 ASN 132 HB2 0.03 0.04 0.15 -0.04 2.88 3.06 1ii5A1 ASN 132 HB3 0.02 -0.01 0.02 -0.04 2.79 2.78 1ii5A1 ASN 132 HD21 0.02 -0.10 -0.07 -0.04 7.03 6.84 1ii5A1 ASN 132 HD22 0.00 -0.08 -0.10 -0.04 7.74 7.53 1ii5A1 PHE 133 H 0.16 0.46 -0.16 -0.55 8.34 8.24 1ii5A1 PHE 133 HA -0.10 0.02 0.40 -0.75 4.62 4.19 1ii5A1 PHE 133 HB2 -0.25 -0.02 0.13 -0.04 3.15 2.97 1ii5A1 PHE 133 HB3 -0.14 0.06 0.17 -0.04 3.06 3.11 1ii5A1 PHE 133 HD2 -0.65 0.01 -0.05 -0.04 7.28 6.55 1ii5A1 PHE 133 HE2 -0.17 -0.02 -0.01 -0.04 7.38 7.14 1ii5A1 PHE 133 HZ -0.02 -0.02 -0.00 -0.04 7.32 7.24 1ii5A1 TYR 134 H 0.22 0.42 -0.30 -0.55 8.29 8.09 1ii5A1 TYR 134 HA -0.10 0.12 0.66 -0.75 4.56 4.49 1ii5A1 TYR 134 HB2 0.18 0.05 0.07 -0.04 3.06 3.32 1ii5A1 TYR 134 HB3 0.09 0.00 0.12 -0.04 2.98 3.15 1ii5A1 TYR 134 HD2 0.20 0.04 -0.03 -0.04 7.15 7.31 1ii5A1 TYR 134 HE2 0.16 0.02 -0.00 -0.04 6.85 6.99 1ii5A1 GLN 135 H 0.01 0.34 -0.71 -0.55 8.47 7.57 1ii5A1 GLN 135 HA 0.02 0.12 0.33 -0.75 4.36 4.08 1ii5A1 GLN 135 HB2 0.02 0.09 -0.09 -0.04 2.15 2.13 1ii5A1 GLN 135 HB3 0.01 -0.08 0.23 -0.04 2.02 2.14 1ii5A1 GLN 135 HG2 -0.04 -0.01 0.04 -0.04 2.40 2.35 1ii5A1 GLN 135 HG3 -0.10 0.11 -0.13 -0.04 2.39 2.23 1ii5A1 GLN 135 HE21 -0.06 -0.05 0.00 -0.04 6.97 6.82 1ii5A1 GLN 135 HE22 -0.11 0.03 0.01 -0.04 7.69 7.58 1ii5A1 ALA 136 H 0.12 0.41 -0.13 -0.55 8.40 8.25 1ii5A1 ALA 136 HA 0.08 0.13 0.60 -0.75 4.34 4.39 1ii5A1 ALA 136 HB3 0.12 -0.01 -0.01 -0.04 1.41 1.47 1ii5A1 ASP 137 H 0.07 0.72 0.01 -0.55 8.40 8.65 1ii5A1 ASP 137 HA 0.04 0.10 0.65 -0.75 4.63 4.66 1ii5A1 ASP 137 HB2 0.05 0.09 -0.25 -0.04 2.71 2.56 1ii5A1 ASP 137 HB3 0.04 -0.05 0.10 -0.04 2.70 2.74 1ii5A1 VAL 138 H 0.05 0.28 -0.13 -0.55 8.24 7.89 1ii5A1 VAL 138 HA 0.06 0.24 0.45 -0.75 4.13 4.12 1ii5A1 VAL 138 HB 0.04 -0.02 0.04 -0.04 2.12 2.14 1ii5A1 VAL 138 HG13 0.05 -0.04 -0.25 -0.04 0.97 0.69 1ii5A1 VAL 138 HG23 0.07 0.05 -0.23 -0.04 0.95 0.80 1ii5A1 ARG 139 H 0.04 0.67 0.31 -0.55 8.46 8.93 1ii5A1 ARG 139 HA 0.02 0.13 0.86 -0.75 4.34 4.60 1ii5A1 GLU 140 H 0.02 0.18 0.06 -0.55 8.60 8.32 1ii5A1 GLU 140 HA 0.03 0.15 0.66 -0.75 4.29 4.38 1ii5A1 GLU 140 HB2 0.02 0.03 0.08 -0.04 2.09 2.17 1ii5A1 GLU 140 HB3 0.02 -0.03 -0.04 -0.04 1.99 1.91 1ii5A1 GLU 140 HG2 0.04 -0.04 -0.12 -0.04 2.34 2.17 1ii5A1 GLU 140 HG3 0.03 0.07 -0.07 -0.04 2.34 2.32 1ii5A1 THR 141 H 0.03 0.44 0.43 -0.55 8.28 8.63 1ii5A1 THR 141 HA 0.01 0.22 0.85 -0.75 4.39 4.71 1ii5A1 THR 141 HB -0.01 -0.16 0.03 -0.04 4.32 4.14 1ii5A1 THR 141 HG23 -0.00 0.07 -0.27 -0.04 1.22 0.98 1ii5A1 ASN 142 H -0.00 0.17 0.17 -0.55 8.53 8.33 1ii5A1 ASN 142 HA 0.01 0.13 0.62 -0.75 4.76 4.77 1ii5A1 ASN 142 HB2 -0.00 -0.02 0.15 -0.04 2.88 2.97 1ii5A1 ASN 142 HB3 -0.01 0.04 0.04 -0.04 2.79 2.82 1ii5A1 ASN 142 HD21 -0.00 0.05 0.00 -0.04 7.03 7.04 1ii5A1 ASN 142 HD22 -0.00 -0.00 0.05 -0.04 7.74 7.74 1ii5A1 ASN 143 H -0.02 0.14 0.03 -0.55 8.53 8.14 1ii5A1 ASN 143 HA -0.01 0.21 0.54 -0.75 4.76 4.75 1ii5A1 ASN 143 HB2 -0.03 -0.09 0.17 -0.04 2.88 2.89 1ii5A1 ASN 143 HB3 -0.01 0.27 0.04 -0.04 2.79 3.05 1ii5A1 ASN 143 HD21 -0.01 0.07 -0.06 -0.04 7.03 6.99 1ii5A1 ASN 143 HD22 -0.01 0.16 -0.21 -0.04 7.74 7.63 1ii5A1 LEU 144 H -0.13 0.26 0.14 -0.55 8.37 8.10 1ii5A1 LEU 144 HA -0.28 0.09 0.40 -0.75 4.35 3.80 1ii5A1 LEU 144 HB2 -0.64 0.00 0.11 -0.04 1.64 1.07 1ii5A1 LEU 144 HB3 -0.26 0.05 0.10 -0.04 1.64 1.49 1ii5A1 LEU 144 HG -0.43 0.05 -0.19 -0.04 1.64 1.03 1ii5A1 LEU 144 HD13 -0.65 -0.01 -0.06 -0.04 0.93 0.17 1ii5A1 LEU 144 HD23 -0.49 0.02 -0.09 -0.04 0.89 0.29 1ii5A1 THR 145 H -0.08 0.12 -0.10 -0.55 8.28 7.66 1ii5A1 THR 145 HA -0.10 0.15 0.35 -0.75 4.39 4.04 1ii5A1 THR 145 HB -0.01 -0.06 0.04 -0.04 4.32 4.25 1ii5A1 THR 145 HG23 0.03 0.04 -0.09 -0.04 1.22 1.16 1ii5A1 ALA 146 H -0.05 0.02 -0.34 -0.55 8.40 7.49 1ii5A1 ALA 146 HA -0.02 0.13 0.37 -0.75 4.34 4.05 1ii5A1 ALA 146 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1ii5A1 ALA 147 H -0.08 0.35 -0.20 -0.55 8.40 7.92 1ii5A1 ALA 147 HA -0.04 0.08 0.37 -0.75 4.34 3.99 1ii5A1 ALA 147 HB3 -0.08 0.02 -0.08 -0.04 1.41 1.23 1ii5A1 ILE 148 H -0.16 0.54 -0.18 -0.55 8.25 7.90 1ii5A1 ILE 148 HA -0.13 0.08 0.43 -0.75 4.18 3.81 1ii5A1 ILE 148 HB -0.31 0.05 0.09 -0.04 1.89 1.68 1ii5A1 ILE 148 HG12 -0.32 -0.00 -0.08 -0.04 1.49 1.05 1ii5A1 ILE 148 HG13 -0.34 0.03 -0.02 -0.04 1.21 0.84 1ii5A1 ILE 148 HG23 -0.22 0.01 -0.11 -0.04 0.93 0.57 1ii5A1 ILE 148 HD13 -1.15 -0.02 -0.12 -0.04 0.88 -0.45 1ii5A1 THR 149 H -0.06 0.48 -0.18 -0.55 8.28 7.98 1ii5A1 THR 149 HA -0.00 0.07 0.40 -0.75 4.39 4.10 1ii5A1 THR 149 HB -0.01 0.06 0.14 -0.04 4.32 4.46 1ii5A1 THR 149 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.11 1ii5A1 LEU 150 H -0.03 0.34 -0.45 -0.55 8.37 7.69 1ii5A1 LEU 150 HA -0.00 -0.00 0.46 -0.75 4.35 4.05 1ii5A1 LEU 150 HB2 -0.02 0.14 0.14 -0.04 1.64 1.86 1ii5A1 LEU 150 HB3 -0.01 0.03 -0.11 -0.04 1.64 1.51 1ii5A1 LEU 150 HG 0.00 -0.09 0.05 -0.04 1.64 1.56 1ii5A1 LEU 150 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.88 1ii5A1 LEU 150 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.77 1ii5A1 LEU 151 H -0.03 0.19 -0.49 -0.55 8.37 7.49 1ii5A1 LEU 151 HA -0.00 0.14 0.44 -0.75 4.35 4.18 1ii5A1 LEU 151 HB2 -0.04 -0.05 -0.07 -0.04 1.64 1.44 1ii5A1 LEU 151 HB3 -0.04 0.12 0.05 -0.04 1.64 1.73 1ii5A1 LEU 151 HG -0.01 0.05 -0.26 -0.04 1.64 1.39 1ii5A1 LEU 151 HD13 -0.02 0.04 -0.28 -0.04 0.93 0.63 1ii5A1 LEU 151 HD23 -0.04 -0.04 -0.26 -0.04 0.89 0.50 1ii5A1 GLN 152 H -0.01 0.34 -0.14 -0.55 8.47 8.11 1ii5A1 GLN 152 HA 0.02 0.05 0.43 -0.75 4.36 4.10 1ii5A1 GLN 152 HB2 0.01 -0.00 0.15 -0.04 2.15 2.26 1ii5A1 GLN 152 HB3 0.02 -0.04 0.02 -0.04 2.02 1.97 1ii5A1 GLN 152 HG2 0.04 0.01 0.02 -0.04 2.40 2.42 1ii5A1 GLN 152 HG3 0.02 0.03 -0.02 -0.04 2.39 2.39 1ii5A1 GLN 152 HE21 0.05 -0.07 -0.04 -0.04 6.97 6.87 1ii5A1 GLN 152 HE22 0.03 0.04 -0.01 -0.04 7.69 7.72 1ii5A1 LYS 153 H 0.00 0.16 -0.47 -0.55 8.42 7.56 1ii5A1 LYS 153 HA 0.01 0.05 0.52 -0.75 4.32 4.14 1ii5A1 LYS 154 H 0.01 -0.18 0.19 -0.55 8.42 7.88 1ii5A1 LYS 154 HA 0.02 0.33 0.51 -0.75 4.32 4.43 1ii5A1 GLN 155 H 0.01 -0.05 0.24 -0.55 8.47 8.12 1ii5A1 GLN 155 HA 0.02 0.03 0.39 -0.75 4.36 4.04 1ii5A1 GLN 155 HB2 0.01 0.01 -0.03 -0.04 2.15 2.11 1ii5A1 GLN 155 HB3 0.01 -0.02 0.12 -0.04 2.02 2.10 1ii5A1 GLN 155 HG2 0.01 0.16 0.28 -0.04 2.40 2.80 1ii5A1 GLN 155 HG3 0.01 -0.03 0.09 -0.04 2.39 2.42 1ii5A1 GLN 155 HE21 0.01 0.01 0.05 -0.04 6.97 7.00 1ii5A1 GLN 155 HE22 0.01 -0.00 0.05 -0.04 7.69 7.71 1ii5A1 VAL 156 H 0.01 0.28 -0.25 -0.55 8.24 7.74 1ii5A1 VAL 156 HA 0.03 0.19 0.97 -0.75 4.13 4.57 1ii5A1 VAL 156 HB 0.02 0.04 0.06 -0.04 2.12 2.20 1ii5A1 VAL 156 HG13 0.02 -0.04 -0.32 -0.04 0.97 0.60 1ii5A1 VAL 156 HG23 -0.00 0.00 -0.32 -0.04 0.95 0.58 1ii5A1 GLU 157 H 0.06 0.64 0.35 -0.55 8.60 9.11 1ii5A1 GLU 157 HA 0.08 0.20 0.84 -0.75 4.29 4.65 1ii5A1 GLU 157 HB2 0.23 0.02 0.08 -0.04 2.09 2.37 1ii5A1 GLU 157 HB3 0.28 -0.02 0.15 -0.04 1.99 2.36 1ii5A1 GLU 157 HG2 0.09 0.06 0.00 -0.04 2.34 2.45 1ii5A1 GLU 157 HG3 0.08 -0.02 0.04 -0.04 2.34 2.40 1ii5A1 ALA 158 H 0.00 0.22 0.19 -0.55 8.40 8.27 1ii5A1 ALA 158 HA -0.15 0.27 0.59 -0.75 4.34 4.30 1ii5A1 ALA 158 HB3 -0.39 0.01 -0.12 -0.04 1.41 0.87 1ii5A1 VAL 159 H -0.10 0.55 0.31 -0.55 8.24 8.45 1ii5A1 VAL 159 HA -0.01 0.24 0.98 -0.75 4.13 4.59 1ii5A1 VAL 159 HB -0.07 -0.05 0.10 -0.04 2.12 2.06 1ii5A1 VAL 159 HG13 -0.05 -0.03 -0.27 -0.04 0.97 0.58 1ii5A1 VAL 159 HG23 -0.07 0.00 -0.28 -0.04 0.95 0.55 1ii5A1 MET 160 H 0.06 0.65 0.23 -0.55 8.47 8.86 1ii5A1 MET 160 HA 0.05 0.36 1.05 -0.75 4.52 5.23 1ii5A1 MET 160 HB2 0.07 0.03 -0.05 -0.04 2.15 2.16 1ii5A1 MET 160 HB3 0.11 -0.08 0.06 -0.04 2.03 2.09 1ii5A1 MET 160 HG2 0.10 -0.13 -0.16 -0.04 2.63 2.40 1ii5A1 MET 160 HG3 0.05 0.13 -0.07 -0.04 2.56 2.64 1ii5A1 MET 160 HE3 0.17 0.04 -0.18 -0.04 2.10 2.08 1ii5A1 PHE 161 H 0.14 0.65 0.21 -0.55 8.34 8.79 1ii5A1 PHE 161 HA 0.05 -0.06 0.48 -0.75 4.62 4.34 1ii5A1 PHE 161 HB2 0.00 0.11 -0.40 -0.04 3.15 2.82 1ii5A1 PHE 161 HB3 0.01 0.08 -0.19 -0.04 3.06 2.91 1ii5A1 PHE 161 HD2 0.03 0.11 0.04 -0.04 7.28 7.43 1ii5A1 PHE 161 HE2 0.02 0.04 0.04 -0.04 7.38 7.43 1ii5A1 PHE 161 HZ 0.00 0.01 0.04 -0.04 7.32 7.33 1ii5A1 ASP 162 H -0.88 0.09 0.16 -0.55 8.40 7.22 1ii5A1 ASP 162 HA -0.02 0.13 0.62 -0.75 4.63 4.60 1ii5A1 ASP 162 HB2 -0.02 -0.05 0.18 -0.04 2.71 2.78 1ii5A1 ASP 162 HB3 0.10 0.07 0.10 -0.04 2.70 2.93 1ii5A1 ARG 163 H 0.06 0.75 0.45 -0.55 8.46 9.17 1ii5A1 ARG 163 HA 0.12 0.04 0.39 -0.75 4.34 4.13 1ii5A1 ARG 163 HB2 0.05 0.07 0.09 -0.04 1.90 2.07 1ii5A1 ARG 163 HB3 0.09 0.04 0.03 -0.04 1.80 1.92 1ii5A1 ARG 163 HG2 0.06 0.00 0.03 -0.04 1.67 1.72 1ii5A1 ARG 163 HG3 0.03 -0.09 0.00 -0.04 1.67 1.58 1ii5A1 ARG 163 HD2 -0.00 0.02 -0.13 -0.04 3.22 3.06 1ii5A1 ARG 163 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.13 1ii5A1 PRO 164 HA 0.21 0.15 0.46 -0.51 4.44 4.75 1ii5A1 PRO 164 HB2 0.42 -0.01 0.03 -0.04 2.28 2.67 1ii5A1 PRO 164 HB3 0.29 0.11 0.08 -0.04 2.02 2.45 1ii5A1 PRO 164 HG2 0.44 0.03 0.06 -0.04 2.03 2.52 1ii5A1 PRO 164 HG3 0.34 0.12 0.08 -0.04 2.03 2.53 1ii5A1 PRO 164 HD2 0.23 0.00 0.00 -0.04 3.68 3.87 1ii5A1 PRO 164 HD3 0.17 0.07 0.25 -0.04 3.65 4.09 1ii5A1 ALA 165 H 0.28 0.11 -0.24 -0.55 8.40 8.01 1ii5A1 ALA 165 HA 0.22 0.27 0.58 -0.75 4.34 4.66 1ii5A1 ALA 165 HB3 0.39 -0.02 0.07 -0.04 1.41 1.82 1ii5A1 LEU 166 H 0.24 0.37 -0.20 -0.55 8.37 8.23 1ii5A1 LEU 166 HA 0.12 0.01 0.36 -0.75 4.35 4.09 1ii5A1 LEU 166 HB2 0.13 0.11 0.05 -0.04 1.64 1.89 1ii5A1 LEU 166 HB3 0.08 0.01 -0.13 -0.04 1.64 1.57 1ii5A1 LEU 166 HG 0.25 0.07 -0.29 -0.04 1.64 1.63 1ii5A1 LEU 166 HD13 0.08 -0.02 -0.33 -0.04 0.93 0.63 1ii5A1 LEU 166 HD23 -0.00 -0.02 -0.17 -0.04 0.89 0.66 1ii5A1 ILE 167 H 0.17 0.57 -0.08 -0.55 8.25 8.36 1ii5A1 ILE 167 HA 0.10 0.03 0.39 -0.75 4.18 3.95 1ii5A1 ILE 167 HB 0.16 0.05 0.16 -0.04 1.89 2.22 1ii5A1 ILE 167 HG12 0.08 -0.01 0.03 -0.04 1.49 1.56 1ii5A1 ILE 167 HG13 0.11 0.10 0.08 -0.04 1.21 1.46 1ii5A1 ILE 167 HG23 0.10 0.01 -0.09 -0.04 0.93 0.91 1ii5A1 ILE 167 HD13 0.10 -0.01 -0.04 -0.04 0.88 0.88 1ii5A1 TYR 168 H 0.28 0.51 -0.18 -0.55 8.29 8.35 1ii5A1 TYR 168 HA 0.10 0.08 0.35 -0.75 4.56 4.34 1ii5A1 TYR 168 HB2 0.11 0.05 0.10 -0.04 3.06 3.27 1ii5A1 TYR 168 HB3 0.10 0.07 0.04 -0.04 2.98 3.15 1ii5A1 TYR 168 HD2 0.13 0.08 -0.08 -0.04 7.15 7.23 1ii5A1 TYR 168 HE2 0.28 0.04 -0.00 -0.04 6.85 7.13 1ii5A1 TYR 169 H 0.29 0.43 -0.32 -0.55 8.29 8.14 1ii5A1 TYR 169 HA 0.00 -0.01 0.31 -0.75 4.56 4.11 1ii5A1 TYR 169 HB2 0.04 0.01 0.08 -0.04 3.06 3.15 1ii5A1 TYR 169 HB3 0.02 0.13 0.12 -0.04 2.98 3.21 1ii5A1 TYR 169 HD2 0.00 0.01 -0.17 -0.04 7.15 6.95 1ii5A1 TYR 169 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.71 1ii5A1 THR 170 H 0.16 0.54 -0.10 -0.55 8.28 8.33 1ii5A1 THR 170 HA 0.04 0.01 0.31 -0.75 4.39 3.99 1ii5A1 THR 170 HB 0.04 0.02 0.02 -0.04 4.32 4.36 1ii5A1 THR 170 HG23 0.12 0.02 -0.09 -0.04 1.22 1.22 1ii5A1 ARG 171 H -0.07 0.46 -0.42 -0.55 8.46 7.88 1ii5A1 ARG 171 HA -0.07 0.02 0.37 -0.75 4.34 3.90 1ii5A1 ARG 171 HB2 -0.19 0.15 0.11 -0.04 1.90 1.94 1ii5A1 ARG 171 HB3 -0.10 -0.06 0.07 -0.04 1.80 1.67 1ii5A1 ARG 171 HG2 -0.01 -0.06 0.00 -0.04 1.67 1.56 1ii5A1 ARG 171 HG3 0.00 0.19 0.04 -0.04 1.67 1.86 1ii5A1 ARG 171 HD2 0.05 0.01 -0.04 -0.04 3.22 3.19 1ii5A1 ARG 171 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.15 1ii5A1 GLN 172 H -0.29 0.44 -0.34 -0.55 8.47 7.74 1ii5A1 GLN 172 HA -0.18 0.11 0.79 -0.75 4.36 4.33 1ii5A1 GLN 172 HB2 -0.35 0.05 0.06 -0.04 2.15 1.87 1ii5A1 GLN 172 HB3 -0.17 -0.09 0.13 -0.04 2.02 1.85 1ii5A1 GLN 172 HG2 -0.60 0.29 0.01 -0.04 2.40 2.06 1ii5A1 GLN 172 HG3 -0.19 -0.13 -0.01 -0.04 2.39 2.02 1ii5A1 GLN 172 HE21 -0.36 -0.01 -0.10 -0.04 6.97 6.46 1ii5A1 GLN 172 HE22 -1.03 0.23 -0.05 -0.04 7.69 6.80 1ii5A1 ASN 173 H -0.21 0.36 -0.36 -0.55 8.53 7.77 1ii5A1 ASN 173 HA -0.12 0.12 0.81 -0.75 4.76 4.82 1ii5A1 ASN 173 HB2 -0.27 0.04 0.12 -0.04 2.88 2.73 1ii5A1 ASN 173 HB3 -0.10 -0.13 0.15 -0.04 2.79 2.67 1ii5A1 ASN 173 HD21 -0.62 -0.07 -0.13 -0.04 7.03 6.17 1ii5A1 ASN 173 HD22 -1.02 0.32 -0.09 -0.04 7.74 6.91 1ii5A1 PRO 174 HA -0.02 0.11 0.50 -0.51 4.44 4.52 1ii5A1 PRO 174 HB2 -0.02 -0.02 0.00 -0.04 2.28 2.20 1ii5A1 PRO 174 HB3 -0.02 0.01 0.09 -0.04 2.02 2.07 1ii5A1 PRO 174 HG2 -0.04 0.03 0.03 -0.04 2.03 2.01 1ii5A1 PRO 174 HG3 -0.05 0.11 0.05 -0.04 2.03 2.10 1ii5A1 PRO 174 HD2 -0.06 0.05 -0.00 -0.04 3.68 3.63 1ii5A1 PRO 174 HD3 -0.09 0.14 -0.54 -0.04 3.65 3.12 1ii5A1 ASN 175 H -0.03 0.11 -0.29 -0.55 8.53 7.78 1ii5A1 ASN 175 HA -0.01 0.07 0.38 -0.75 4.76 4.45 1ii5A1 ASN 175 HB2 -0.01 0.02 -0.00 -0.04 2.88 2.85 1ii5A1 ASN 175 HB3 -0.01 -0.00 0.07 -0.04 2.79 2.80 1ii5A1 ASN 175 HD21 -0.01 -0.00 -0.04 -0.04 7.03 6.94 1ii5A1 ASN 175 HD22 -0.00 0.01 -0.11 -0.04 7.74 7.59 1ii5A1 LEU 176 H -0.01 0.31 -0.33 -0.55 8.37 7.80 1ii5A1 LEU 176 HA 0.02 0.07 0.39 -0.75 4.35 4.08 1ii5A1 LEU 176 HB2 0.04 0.15 0.10 -0.04 1.64 1.89 1ii5A1 LEU 176 HB3 0.06 -0.03 -0.02 -0.04 1.64 1.62 1ii5A1 LEU 176 HG 0.00 -0.04 0.04 -0.04 1.64 1.61 1ii5A1 LEU 176 HD13 0.15 -0.01 -0.03 -0.04 0.93 1.00 1ii5A1 LEU 176 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 1ii5A1 ASN 177 H 0.01 0.29 -0.20 -0.55 8.53 8.08 1ii5A1 ASN 177 HA 0.02 0.05 0.32 -0.75 4.76 4.39 1ii5A1 ASN 177 HB2 0.01 0.03 -0.05 -0.04 2.88 2.83 1ii5A1 ASN 177 HB3 0.02 0.26 -0.30 -0.04 2.79 2.73 1ii5A1 ASN 177 HD21 0.02 -0.11 0.10 -0.04 7.03 7.00 1ii5A1 ASN 177 HD22 0.02 0.08 0.07 -0.04 7.74 7.87 1ii5A1 LEU 178 H 0.04 0.08 -0.09 -0.55 8.37 7.85 1ii5A1 LEU 178 HA 0.03 0.15 0.83 -0.75 4.35 4.60 1ii5A1 LEU 178 HB2 0.08 -0.04 -0.03 -0.04 1.64 1.61 1ii5A1 LEU 178 HB3 0.04 -0.01 -0.06 -0.04 1.64 1.56 1ii5A1 LEU 178 HG 0.06 0.03 -0.29 -0.04 1.64 1.40 1ii5A1 LEU 178 HD13 0.11 -0.01 -0.12 -0.04 0.93 0.87 1ii5A1 LEU 178 HD23 0.02 0.01 -0.19 -0.04 0.89 0.69 1ii5A1 GLU 179 H 0.01 0.80 0.28 -0.55 8.60 9.14 1ii5A1 GLU 179 HA 0.03 0.16 0.91 -0.75 4.29 4.63 1ii5A1 VAL 180 H 0.03 0.20 0.12 -0.55 8.24 8.03 1ii5A1 VAL 180 HA 0.00 0.25 0.93 -0.75 4.13 4.56 1ii5A1 VAL 180 HB 0.04 0.00 0.16 -0.04 2.12 2.28 1ii5A1 VAL 180 HG13 0.04 0.04 -0.04 -0.04 0.97 0.97 1ii5A1 VAL 180 HG23 0.06 -0.03 -0.19 -0.04 0.95 0.75 1ii5A1 THR 181 H -0.03 0.45 0.27 -0.55 8.28 8.42 1ii5A1 THR 181 HA 0.01 0.10 0.42 -0.75 4.39 4.17 1ii5A1 THR 181 HB 0.03 -0.03 0.17 -0.04 4.32 4.45 1ii5A1 THR 181 HG23 -0.02 0.04 -0.00 -0.04 1.22 1.20 1ii5A1 GLU 182 H 0.01 0.19 0.16 -0.55 8.60 8.42 1ii5A1 GLU 182 HA 0.00 0.15 0.58 -0.75 4.29 4.27 1ii5A1 ILE 183 H -0.00 -0.00 -0.30 -0.55 8.25 7.39 1ii5A1 ILE 183 HA -0.04 0.06 0.30 -0.75 4.18 3.75 1ii5A1 ILE 183 HB -0.02 -0.04 -0.10 -0.04 1.89 1.69 1ii5A1 ILE 183 HG12 -0.01 0.04 -0.43 -0.04 1.49 1.05 1ii5A1 ILE 183 HG13 0.02 0.05 -0.19 -0.04 1.21 1.06 1ii5A1 ILE 183 HG23 -0.08 -0.02 -0.46 -0.04 0.93 0.33 1ii5A1 ILE 183 HD13 0.07 -0.04 -0.47 -0.04 0.88 0.40 1ii5A1 ARG 184 H -0.07 0.20 0.07 -0.55 8.46 8.11 1ii5A1 ARG 184 HA -0.09 0.20 0.85 -0.75 4.34 4.55 1ii5A1 VAL 185 H -0.16 0.54 0.15 -0.55 8.24 8.22 1ii5A1 VAL 185 HA -0.26 0.04 0.46 -0.75 4.13 3.62 1ii5A1 VAL 185 HB -0.25 -0.05 -0.03 -0.04 2.12 1.75 1ii5A1 VAL 185 HG13 -0.15 -0.01 -0.10 -0.04 0.97 0.66 1ii5A1 VAL 185 HG23 -0.09 0.01 -0.16 -0.04 0.95 0.67 1ii5A1 SER 186 H -0.31 0.21 -0.03 -0.55 8.46 7.79 1ii5A1 SER 186 HA -0.42 0.17 0.41 -0.75 4.49 3.89 1ii5A1 SER 186 HB2 -1.88 0.20 -0.06 -0.04 3.95 2.17 1ii5A1 SER 186 HB3 -0.92 -0.17 -0.23 -0.04 3.93 2.57 1ii5A1 LEU 187 H -0.15 0.30 0.15 -0.55 8.37 8.12 1ii5A1 LEU 187 HA -0.13 0.24 0.99 -0.75 4.35 4.70 1ii5A1 LEU 187 HB2 -0.10 -0.03 0.11 -0.04 1.64 1.58 1ii5A1 LEU 187 HB3 -0.10 0.01 0.01 -0.04 1.64 1.52 1ii5A1 LEU 187 HG -0.12 0.10 0.02 -0.04 1.64 1.60 1ii5A1 LEU 187 HD13 -0.10 -0.00 -0.11 -0.04 0.93 0.68 1ii5A1 LEU 187 HD23 -0.10 -0.00 -0.05 -0.04 0.89 0.69 1ii5A1 GLU 188 H -0.12 0.66 0.16 -0.55 8.60 8.75 1ii5A1 GLU 188 HA -0.04 0.27 0.93 -0.75 4.29 4.69 1ii5A1 GLU 188 HB2 -0.00 -0.11 -0.11 -0.04 2.09 1.82 1ii5A1 GLU 188 HB3 0.03 0.06 -0.05 -0.04 1.99 1.99 1ii5A1 GLU 188 HG2 0.14 0.14 -0.12 -0.04 2.34 2.46 1ii5A1 GLU 188 HG3 0.03 -0.11 -0.66 -0.04 2.34 1.55 1ii5A1 PRO 189 HA -0.21 0.23 0.89 -0.51 4.44 4.84 1ii5A1 PRO 189 HB2 -0.09 0.05 0.08 -0.04 2.28 2.28 1ii5A1 PRO 189 HB3 -0.11 0.04 0.11 -0.04 2.02 2.02 1ii5A1 PRO 189 HG2 -0.11 -0.06 0.19 -0.04 2.03 2.01 1ii5A1 PRO 189 HG3 -0.09 0.08 0.12 -0.04 2.03 2.10 1ii5A1 PRO 189 HD2 -0.06 0.14 0.32 -0.04 3.68 4.05 1ii5A1 PRO 189 HD3 -0.07 0.18 0.17 -0.04 3.65 3.89 1ii5A1 TYR 190 H -0.19 0.61 0.40 -0.55 8.29 8.56 1ii5A1 TYR 190 HA -0.10 0.27 0.70 -0.75 4.56 4.68 1ii5A1 TYR 190 HB2 -0.66 -0.08 0.11 -0.04 3.06 2.38 1ii5A1 TYR 190 HB3 -0.31 0.07 -0.04 -0.04 2.98 2.66 1ii5A1 TYR 190 HD2 -0.52 0.07 -0.33 -0.04 7.15 6.32 1ii5A1 TYR 190 HE2 -1.04 -0.03 -0.11 -0.04 6.85 5.63 1ii5A1 GLY 191 H 0.25 0.67 0.28 -0.55 8.43 9.08 1ii5A1 GLY 191 HA2 0.28 0.09 0.75 -0.51 4.01 4.63 1ii5A1 GLY 191 HA3 0.29 0.12 0.22 -0.51 4.01 4.14 1ii5A1 PHE 192 H 0.29 0.13 0.18 -0.55 8.34 8.39 1ii5A1 PHE 192 HA 0.11 0.23 0.96 -0.75 4.62 5.17 1ii5A1 PHE 192 HB2 0.15 -0.06 0.07 -0.04 3.15 3.27 1ii5A1 PHE 192 HB3 0.04 0.09 0.08 -0.04 3.06 3.22 1ii5A1 PHE 192 HD2 0.21 0.12 -0.05 -0.04 7.28 7.53 1ii5A1 PHE 192 HE2 0.11 -0.01 -0.04 -0.04 7.38 7.40 1ii5A1 PHE 192 HZ -0.15 0.07 0.05 -0.04 7.32 7.25 1ii5A1 VAL 193 H 0.02 0.58 0.32 -0.55 8.24 8.61 1ii5A1 VAL 193 HA -0.23 0.24 1.10 -0.75 4.13 4.49 1ii5A1 VAL 193 HB -0.18 -0.09 0.10 -0.04 2.12 1.91 1ii5A1 VAL 193 HG13 -0.31 0.02 -0.16 -0.04 0.97 0.48 1ii5A1 VAL 193 HG23 -0.60 -0.01 -0.22 -0.04 0.95 0.08 1ii5A1 LEU 194 H -0.09 0.71 0.33 -0.55 8.37 8.77 1ii5A1 LEU 194 HA -0.06 0.26 0.95 -0.75 4.35 4.74 1ii5A1 LEU 194 HB2 0.02 0.05 0.01 -0.04 1.64 1.68 1ii5A1 LEU 194 HB3 0.01 0.03 0.13 -0.04 1.64 1.76 1ii5A1 LEU 194 HG 0.10 -0.09 -0.28 -0.04 1.64 1.33 1ii5A1 LEU 194 HD13 0.13 -0.03 -0.11 -0.04 0.93 0.88 1ii5A1 LEU 194 HD23 0.04 0.03 0.02 -0.04 0.89 0.94 1ii5A1 LYS 195 H -0.05 0.17 0.20 -0.55 8.42 8.19 1ii5A1 LYS 195 HA -0.05 0.23 0.60 -0.75 4.32 4.34 1ii5A1 LYS 195 HB2 -0.06 0.13 0.19 -0.04 1.87 2.10 1ii5A1 LYS 195 HB3 -0.04 -0.16 0.17 -0.04 1.79 1.72 1ii5A1 LYS 195 HG2 -0.03 -0.08 0.03 -0.04 1.46 1.34 1ii5A1 LYS 195 HG3 -0.03 0.12 -0.00 -0.04 1.46 1.51 1ii5A1 LYS 195 HD2 -0.04 0.09 0.20 -0.04 1.69 1.90 1ii5A1 LYS 195 HD3 -0.04 -0.01 0.12 -0.04 1.68 1.71 1ii5A1 LYS 195 HE2 -0.03 -0.04 0.09 -0.04 2.99 2.97 1ii5A1 LYS 195 HE3 -0.02 -0.06 0.10 -0.04 2.99 2.96 1ii5A1 GLU 196 H -0.03 0.62 -0.00 -0.55 8.60 8.65 1ii5A1 GLU 196 HA 0.00 -0.03 0.23 -0.75 4.29 3.74 1ii5A1 GLU 196 HB2 -0.01 -0.00 -0.31 -0.04 2.09 1.73 1ii5A1 GLU 196 HB3 -0.01 0.01 -0.01 -0.04 1.99 1.95 1ii5A1 GLU 196 HG2 0.01 -0.01 -0.08 -0.04 2.34 2.22 1ii5A1 GLU 196 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28 1ii5A1 ASN 197 H 0.02 0.09 0.12 -0.55 8.53 8.21 1ii5A1 ASN 197 HA 0.02 -0.02 0.29 -0.75 4.76 4.30 1ii5A1 ASN 197 HB2 0.00 0.19 -0.29 -0.04 2.88 2.75 1ii5A1 ASN 197 HB3 0.01 -0.01 0.14 -0.04 2.79 2.88 1ii5A1 ASN 197 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.94 1ii5A1 ASN 197 HD22 0.00 0.04 -0.07 -0.04 7.74 7.67 1ii5A1 SER 198 H 0.01 0.21 -0.26 -0.55 8.46 7.88 1ii5A1 SER 198 HA -0.00 0.20 0.44 -0.75 4.49 4.37 1ii5A1 SER 198 HB2 -0.01 0.15 0.14 -0.04 3.95 4.19 1ii5A1 SER 198 HB3 0.02 -0.06 0.15 -0.04 3.93 4.01 1ii5A1 PRO 199 HA 0.04 0.10 0.46 -0.51 4.44 4.53 1ii5A1 PRO 199 HB2 0.03 0.02 0.09 -0.04 2.28 2.38 1ii5A1 PRO 199 HB3 0.02 0.06 0.15 -0.04 2.02 2.21 1ii5A1 PRO 199 HG2 -0.02 0.00 0.04 -0.04 2.03 2.01 1ii5A1 PRO 199 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 1ii5A1 PRO 199 HD2 -0.02 0.09 0.27 -0.04 3.68 3.99 1ii5A1 PRO 199 HD3 -0.00 0.26 0.25 -0.04 3.65 4.11 1ii5A1 LEU 200 H 0.03 0.05 -0.54 -0.55 8.37 7.37 1ii5A1 LEU 200 HA 0.17 0.20 0.72 -0.75 4.35 4.69 1ii5A1 LEU 200 HB2 0.05 0.02 -0.04 -0.04 1.64 1.63 1ii5A1 LEU 200 HB3 0.14 -0.01 0.01 -0.04 1.64 1.73 1ii5A1 LEU 200 HG -0.08 -0.02 -0.04 -0.04 1.64 1.45 1ii5A1 LEU 200 HD13 -0.23 0.02 -0.03 -0.04 0.93 0.66 1ii5A1 LEU 200 HD23 -0.31 0.03 -0.07 -0.04 0.89 0.49 1ii5A1 GLN 201 H 0.08 0.36 -0.18 -0.55 8.47 8.19 1ii5A1 GLN 201 HA 0.14 0.02 0.32 -0.75 4.36 4.08 1ii5A1 GLN 201 HB2 0.07 0.02 0.11 -0.04 2.15 2.31 1ii5A1 GLN 201 HB3 0.07 0.08 0.09 -0.04 2.02 2.23 1ii5A1 GLN 201 HG2 0.08 -0.02 -0.25 -0.04 2.40 2.17 1ii5A1 GLN 201 HG3 0.10 -0.02 -0.03 -0.04 2.39 2.39 1ii5A1 GLN 201 HE21 0.06 -0.00 -0.02 -0.04 6.97 6.96 1ii5A1 GLN 201 HE22 0.08 0.03 -0.05 -0.04 7.69 7.71 1ii5A1 LYS 202 H 0.09 0.22 -0.17 -0.55 8.42 8.00 1ii5A1 LYS 202 HA 0.08 0.05 0.39 -0.75 4.32 4.09 1ii5A1 LYS 202 HB2 0.06 0.03 0.07 -0.04 1.87 1.98 1ii5A1 LYS 202 HB3 0.07 0.05 0.05 -0.04 1.79 1.92 1ii5A1 LYS 202 HG2 0.05 0.02 -0.19 -0.04 1.46 1.30 1ii5A1 LYS 202 HG3 0.05 -0.03 0.04 -0.04 1.46 1.47 1ii5A1 LYS 202 HD2 0.04 0.03 -0.02 -0.04 1.69 1.70 1ii5A1 LYS 202 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 1ii5A1 LYS 202 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 1ii5A1 LYS 202 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1ii5A1 THR 203 H 0.14 0.18 -0.21 -0.55 8.28 7.84 1ii5A1 THR 203 HA 0.06 0.05 0.36 -0.75 4.39 4.10 1ii5A1 THR 203 HB 0.33 0.10 0.11 -0.04 4.32 4.82 1ii5A1 THR 203 HG23 -0.07 0.01 -0.10 -0.04 1.22 1.02 1ii5A1 ILE 204 H 0.24 0.57 -0.14 -0.55 8.25 8.36 1ii5A1 ILE 204 HA 0.19 0.04 0.39 -0.75 4.18 4.05 1ii5A1 ILE 204 HB 0.26 0.07 0.06 -0.04 1.89 2.24 1ii5A1 ILE 204 HG12 0.60 -0.02 -0.05 -0.04 1.49 1.98 1ii5A1 ILE 204 HG13 0.52 0.15 -0.00 -0.04 1.21 1.83 1ii5A1 ILE 204 HG23 0.37 -0.02 -0.14 -0.04 0.93 1.10 1ii5A1 ILE 204 HD13 0.46 -0.02 -0.13 -0.04 0.88 1.14 1ii5A1 ASN 205 H 0.14 0.67 -0.02 -0.55 8.53 8.77 1ii5A1 ASN 205 HA 0.12 -0.04 0.42 -0.75 4.76 4.50 1ii5A1 ASN 205 HB2 0.09 0.12 0.20 -0.04 2.88 3.26 1ii5A1 ASN 205 HB3 0.08 -0.02 0.03 -0.04 2.79 2.84 1ii5A1 ASN 205 HD21 0.10 0.02 0.01 -0.04 7.03 7.12 1ii5A1 ASN 205 HD22 0.09 0.00 -0.05 -0.04 7.74 7.74 1ii5A1 VAL 206 H 0.07 0.67 -0.08 -0.55 8.24 8.34 1ii5A1 VAL 206 HA 0.04 -0.01 0.40 -0.75 4.13 3.80 1ii5A1 VAL 206 HB 0.02 0.12 0.17 -0.04 2.12 2.39 1ii5A1 VAL 206 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.84 1ii5A1 VAL 206 HG23 0.03 0.03 0.06 -0.04 0.95 1.03 1ii5A1 GLU 207 H 0.03 0.58 -0.14 -0.55 8.60 8.52 1ii5A1 GLU 207 HA -0.01 0.01 0.41 -0.75 4.29 3.96 1ii5A1 GLU 207 HB2 -0.02 0.11 0.18 -0.04 2.09 2.32 1ii5A1 GLU 207 HB3 -0.05 -0.06 0.00 -0.04 1.99 1.84 1ii5A1 GLU 207 HG2 -0.10 0.07 0.06 -0.04 2.34 2.33 1ii5A1 GLU 207 HG3 -0.20 0.06 0.02 -0.04 2.34 2.18 1ii5A1 MET 208 H 0.08 0.67 -0.05 -0.55 8.47 8.62 1ii5A1 MET 208 HA 0.08 -0.01 0.46 -0.75 4.52 4.30 1ii5A1 MET 208 HB2 0.10 0.09 0.16 -0.04 2.15 2.46 1ii5A1 MET 208 HB3 0.08 -0.03 -0.00 -0.04 2.03 2.04 1ii5A1 MET 208 HG2 0.04 -0.07 -0.01 -0.04 2.63 2.55 1ii5A1 MET 208 HG3 0.13 0.09 0.04 -0.04 2.56 2.78 1ii5A1 MET 208 HE3 -0.37 0.00 -0.05 -0.04 2.10 1.64 1ii5A1 LEU 209 H 0.09 0.65 -0.14 -0.55 8.37 8.42 1ii5A1 LEU 209 HA 0.18 0.00 0.45 -0.75 4.35 4.22 1ii5A1 LEU 209 HB2 0.08 0.17 0.19 -0.04 1.64 2.04 1ii5A1 LEU 209 HB3 0.16 -0.07 0.06 -0.04 1.64 1.75 1ii5A1 LEU 209 HG 0.11 0.06 0.08 -0.04 1.64 1.85 1ii5A1 LEU 209 HD13 0.07 -0.02 -0.06 -0.04 0.93 0.88 1ii5A1 LEU 209 HD23 0.19 -0.02 0.02 -0.04 0.89 1.05 1ii5A1 ASN 210 H 0.06 0.52 -0.13 -0.55 8.53 8.44 1ii5A1 ASN 210 HA 0.06 0.01 0.42 -0.75 4.76 4.49 1ii5A1 ASN 210 HB2 0.02 0.16 0.22 -0.04 2.88 3.23 1ii5A1 ASN 210 HB3 0.01 -0.04 -0.04 -0.04 2.79 2.68 1ii5A1 ASN 210 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.88 1ii5A1 ASN 210 HD22 -0.02 -0.00 -0.04 -0.04 7.74 7.64 1ii5A1 LEU 211 H 0.06 0.59 -0.11 -0.55 8.37 8.36 1ii5A1 LEU 211 HA 0.01 0.01 0.44 -0.75 4.35 4.05 1ii5A1 LEU 211 HB2 0.09 0.17 0.18 -0.04 1.64 2.04 1ii5A1 LEU 211 HB3 0.06 -0.15 0.02 -0.04 1.64 1.52 1ii5A1 LEU 211 HG 0.04 0.22 0.08 -0.04 1.64 1.94 1ii5A1 LEU 211 HD13 0.13 -0.04 -0.04 -0.04 0.93 0.94 1ii5A1 LEU 211 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.86 1ii5A1 LEU 212 H 0.10 0.52 -0.25 -0.55 8.37 8.20 1ii5A1 LEU 212 HA 0.04 -0.09 0.48 -0.75 4.35 4.01 1ii5A1 LEU 212 HB2 0.09 0.14 0.18 -0.04 1.64 2.00 1ii5A1 LEU 212 HB3 0.08 0.10 0.25 -0.04 1.64 2.03 1ii5A1 LEU 212 HG -0.19 -0.03 -0.12 -0.04 1.64 1.26 1ii5A1 LEU 212 HD13 0.03 -0.03 0.02 -0.04 0.93 0.91 1ii5A1 LEU 212 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.82 1ii5A1 TYR 213 H 0.25 0.73 0.10 -0.55 8.29 8.82 1ii5A1 TYR 213 HA 0.00 0.03 0.44 -0.75 4.56 4.28 1ii5A1 TYR 213 HB2 0.00 0.13 0.17 -0.04 3.06 3.32 1ii5A1 TYR 213 HB3 -0.00 -0.03 0.04 -0.04 2.98 2.95 1ii5A1 TYR 213 HD2 0.01 0.15 0.10 -0.04 7.15 7.36 1ii5A1 TYR 213 HE2 0.01 -0.02 0.02 -0.04 6.85 6.81 1ii5A1 SER 214 H 0.08 0.47 -0.27 -0.55 8.46 8.20 1ii5A1 SER 214 HA 0.04 0.11 0.62 -0.75 4.49 4.51 1ii5A1 SER 214 HB2 -0.00 -0.05 0.16 -0.04 3.95 4.02 1ii5A1 SER 214 HB3 0.02 0.01 0.11 -0.04 3.93 4.04 1ii5A1 ARG 215 H -0.00 0.38 -0.57 -0.55 8.46 7.72 1ii5A1 ARG 215 HA -0.03 0.04 0.35 -0.75 4.34 3.95 1ii5A1 VAL 216 H -0.08 0.32 -0.25 -0.55 8.24 7.69 1ii5A1 VAL 216 HA -0.26 0.08 0.43 -0.75 4.13 3.64 1ii5A1 VAL 216 HB -0.16 0.05 0.18 -0.04 2.12 2.16 1ii5A1 VAL 216 HG13 -0.62 -0.01 -0.09 -0.04 0.97 0.21 1ii5A1 VAL 216 HG23 -0.09 0.02 -0.02 -0.04 0.95 0.83 1ii5A1 ILE 217 H -0.08 0.44 -0.09 -0.55 8.25 7.96 1ii5A1 ILE 217 HA 0.02 0.04 0.38 -0.75 4.18 3.87 1ii5A1 ILE 217 HB 0.12 0.05 0.05 -0.04 1.89 2.07 1ii5A1 ILE 217 HG12 0.23 -0.03 -0.05 -0.04 1.49 1.60 1ii5A1 ILE 217 HG13 0.08 0.00 -0.37 -0.04 1.21 0.88 1ii5A1 ILE 217 HG23 0.42 0.04 -0.02 -0.04 0.93 1.33 1ii5A1 ILE 217 HD13 0.24 0.02 0.03 -0.04 0.88 1.13 1ii5A1 ALA 218 H -0.01 0.16 -0.37 -0.55 8.40 7.64 1ii5A1 ALA 218 HA 0.13 0.01 0.37 -0.75 4.34 4.09 1ii5A1 ALA 218 HB3 0.02 0.08 0.10 -0.04 1.41 1.56 1ii5A1 GLU 219 H -0.09 0.42 -0.24 -0.55 8.60 8.13 1ii5A1 GLU 219 HA 0.01 0.02 0.40 -0.75 4.29 3.97 1ii5A1 PHE 220 H -0.09 0.47 -0.16 -0.55 8.34 8.01 1ii5A1 PHE 220 HA 0.12 0.03 0.37 -0.75 4.62 4.39 1ii5A1 PHE 220 HB2 0.17 0.15 0.17 -0.04 3.15 3.60 1ii5A1 PHE 220 HB3 0.24 -0.11 0.00 -0.04 3.06 3.15 1ii5A1 PHE 220 HD2 0.12 -0.04 -0.06 -0.04 7.28 7.26 1ii5A1 PHE 220 HE2 0.07 -0.01 -0.14 -0.04 7.38 7.27 1ii5A1 PHE 220 HZ 0.05 0.01 -0.06 -0.04 7.32 7.28 1ii5A1 THR 221 H 0.28 0.58 -0.12 -0.55 8.28 8.47 1ii5A1 THR 221 HA 0.18 -0.05 0.39 -0.75 4.39 4.17 1ii5A1 THR 221 HB 0.23 0.14 0.14 -0.04 4.32 4.78 1ii5A1 THR 221 HG23 0.24 -0.02 -0.09 -0.04 1.22 1.30 1ii5A1 GLU 222 H 0.14 0.65 -0.13 -0.55 8.60 8.71 1ii5A1 GLU 222 HA 0.10 -0.05 0.31 -0.75 4.29 3.90 1ii5A1 ARG 223 H 0.08 0.43 -0.36 -0.55 8.46 8.05 1ii5A1 ARG 223 HA -0.11 0.05 0.42 -0.75 4.34 3.95 1ii5A1 TRP 224 H 0.23 0.32 -0.24 -0.55 7.97 7.73 1ii5A1 TRP 224 HA 0.07 0.20 0.88 -0.75 4.62 5.02 1ii5A1 TRP 224 HB2 -0.06 0.01 0.09 -0.04 3.23 3.24 1ii5A1 TRP 224 HB3 -0.00 -0.09 0.13 -0.04 3.23 3.23 1ii5A1 TRP 224 HD1 -0.01 0.30 0.01 -0.04 7.22 7.48 1ii5A1 TRP 224 HE1 -0.07 -0.03 -0.17 -0.04 10.20 9.90 1ii5A1 TRP 224 HE3 -0.03 0.04 0.03 -0.04 7.59 7.59 1ii5A1 TRP 224 HZ2 -0.11 -0.05 -0.03 -0.04 7.44 7.21 1ii5A1 TRP 224 HZ3 -0.66 0.02 -0.06 -0.04 7.13 6.40 1ii5A1 TRP 224 HH2 -0.33 0.01 -0.07 -0.04 7.19 6.76 1ii5A1 LEU 225 H 0.19 0.33 0.01 -0.55 8.37 8.36 1ii5A1 LEU 225 HA 0.23 0.18 0.80 -0.75 4.35 4.80 1ii5A1 LEU 225 HB2 0.17 -0.09 -0.24 -0.04 1.64 1.45 1ii5A1 LEU 225 HB3 0.16 -0.01 -0.04 -0.04 1.64 1.72 1ii5A1 LEU 225 HG 0.17 -0.00 0.10 -0.04 1.64 1.86 1ii5A1 LEU 225 HD13 0.28 0.01 0.03 -0.04 0.93 1.21 1ii5A1 LEU 225 HD23 0.17 -0.04 0.02 -0.04 0.89 1.00 1ii5A1 GLY 226 H 0.10 0.51 0.02 -0.55 8.43 8.51 1ii5A1 GLY 226 HA2 0.07 0.08 0.41 -0.51 4.01 4.06 1ii5A1 GLY 226 HA3 0.06 0.08 0.27 -0.51 4.01 3.91