============================================================================= 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. TYR 7 0.840 20.228 68.417 9.952 -99.200 -91.000 TRP 20 1.040 17.971 55.045 8.412 -99.200 -91.000 TRP6 20 1.020 19.876 55.741 9.638 -99.200 -91.000 TRP 48 1.040 25.207 65.397 10.205 -99.200 -91.000 TRP6 48 1.020 25.154 67.675 10.863 -99.200 -91.000 TYR 52 0.840 19.694 62.698 20.420 -99.200 -91.000 TYR 54 0.840 19.701 60.752 14.783 -99.200 -91.000 TRP 72 1.040 34.790 41.620 25.650 -99.200 -91.000 TRP6 72 1.020 34.551 42.563 27.804 -99.200 -91.000 PHE 80 1.000 34.769 51.172 19.238 -99.200 -91.000 HIS 86 0.900 41.909 67.049 20.461 -99.200 -91.000 TYR 90 0.840 45.527 60.057 26.001 -99.200 -91.000 TYR 91 0.840 38.018 55.420 24.180 -99.200 -91.000 PHE 98 1.000 27.926 55.860 23.337 -99.200 -91.000 TYR 102 0.840 21.187 37.840 20.156 -99.200 -91.000 PHE 108 1.000 26.004 52.407 27.979 -99.200 -91.000 PHE 117 1.000 24.075 53.041 22.405 -99.200 -91.000 TYR 128 0.840 22.470 41.659 15.288 -99.200 -91.000 TRP 136 1.040 26.089 65.439 18.156 -99.200 -91.000 TRP6 136 1.020 27.723 64.118 17.066 -99.200 -91.000 PHE 149 1.000 30.962 55.862 12.903 -99.200 -91.000 TRP 168 1.040 34.461 52.482 7.710 -99.200 -91.000 TRP6 168 1.020 34.918 54.676 8.474 -99.200 -91.000 TRP 176 1.040 40.007 47.548 23.676 -99.200 -91.000 TRP6 176 1.020 40.963 47.714 25.827 -99.200 -91.000 PHE 182 1.000 37.754 55.510 17.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8aA1 MET 0 HA -0.10 -0.08 0.28 -0.75 4.52 3.86 1i8aA1 VAL 1 H 0.12 0.16 0.19 -0.55 8.24 8.16 1i8aA1 VAL 1 HA 0.30 0.37 1.15 -0.75 4.13 5.19 1i8aA1 VAL 1 HB 0.13 0.01 0.07 -0.04 2.12 2.29 1i8aA1 VAL 1 HG13 0.07 -0.00 -0.12 -0.04 0.97 0.87 1i8aA1 VAL 1 HG23 0.10 -0.02 0.01 -0.04 0.95 1.00 1i8aA1 ALA 2 H 0.29 0.61 0.44 -0.55 8.40 9.19 1i8aA1 ALA 2 HA 0.16 0.11 0.71 -0.75 4.34 4.56 1i8aA1 ALA 2 HB3 -0.00 0.01 -0.04 -0.04 1.41 1.34 1i8aA1 THR 3 H 0.02 0.23 0.23 -0.55 8.28 8.20 1i8aA1 THR 3 HA 0.02 0.27 1.07 -0.75 4.39 4.99 1i8aA1 THR 3 HB 0.07 0.01 0.09 -0.04 4.32 4.45 1i8aA1 THR 3 HG23 0.05 -0.01 -0.15 -0.04 1.22 1.07 1i8aA1 ALA 4 H 0.07 0.55 0.33 -0.55 8.40 8.80 1i8aA1 ALA 4 HA 0.11 0.25 0.93 -0.75 4.34 4.87 1i8aA1 ALA 4 HB3 0.12 -0.02 -0.27 -0.04 1.41 1.19 1i8aA1 LYS 5 H 0.15 0.21 0.25 -0.55 8.42 8.47 1i8aA1 LYS 5 HA 0.28 0.15 0.70 -0.75 4.32 4.69 1i8aA1 LYS 5 HB2 0.04 -0.03 0.02 -0.04 1.87 1.85 1i8aA1 LYS 5 HB3 0.04 0.13 0.06 -0.04 1.79 1.98 1i8aA1 LYS 5 HG2 0.10 -0.16 0.02 -0.04 1.46 1.38 1i8aA1 LYS 5 HG3 0.06 0.33 -0.02 -0.04 1.46 1.79 1i8aA1 LYS 5 HD2 0.12 -0.06 -0.05 -0.04 1.69 1.67 1i8aA1 LYS 5 HD3 0.08 -0.06 -0.00 -0.04 1.68 1.65 1i8aA1 LYS 5 HE2 0.04 0.11 0.05 -0.04 2.99 3.15 1i8aA1 LYS 5 HE3 0.04 0.13 0.04 -0.04 2.99 3.16 1i8aA1 TYR 6 H 0.13 0.34 0.35 -0.55 8.29 8.56 1i8aA1 TYR 6 HA -1.39 0.18 0.61 -0.75 4.56 3.21 1i8aA1 TYR 6 HB2 -0.59 -0.03 0.13 -0.04 3.06 2.53 1i8aA1 TYR 6 HB3 -0.30 0.08 0.20 -0.04 2.98 2.91 1i8aA1 TYR 6 HD2 -1.33 0.00 -0.15 -0.04 7.15 5.63 1i8aA1 TYR 6 HE2 -0.27 -0.08 -0.00 -0.04 6.85 6.45 1i8aA1 GLY 7 H -1.07 0.75 0.40 -0.55 8.43 7.96 1i8aA1 GLY 7 HA2 -0.44 -0.03 0.35 -0.51 4.01 3.39 1i8aA1 GLY 7 HA3 -0.41 0.07 0.35 -0.51 4.01 3.51 1i8aA1 THR 8 H -0.40 0.16 0.00 -0.55 8.28 7.49 1i8aA1 THR 8 HA -0.83 0.24 0.86 -0.75 4.39 3.90 1i8aA1 THR 8 HB -0.25 -0.04 0.12 -0.04 4.32 4.11 1i8aA1 THR 8 HG23 -0.22 0.02 -0.12 -0.04 1.22 0.86 1i8aA1 PRO 9 HA -0.39 0.04 0.55 -0.51 4.44 4.13 1i8aA1 PRO 9 HB2 -0.19 0.06 -0.09 -0.04 2.28 2.03 1i8aA1 PRO 9 HB3 -1.07 -0.03 -0.08 -0.04 2.02 0.80 1i8aA1 PRO 9 HG2 -0.51 0.04 -0.22 -0.04 2.03 1.30 1i8aA1 PRO 9 HG3 -0.77 0.05 -0.17 -0.04 2.03 1.11 1i8aA1 PRO 9 HD2 -2.14 0.15 0.02 -0.04 3.68 1.67 1i8aA1 PRO 9 HD3 -1.00 0.13 -0.29 -0.04 3.65 2.45 1i8aA1 VAL 10 H -0.12 0.08 0.10 -0.55 8.24 7.75 1i8aA1 VAL 10 HA -0.12 0.16 0.63 -0.75 4.13 4.06 1i8aA1 VAL 10 HB -0.04 -0.06 0.08 -0.04 2.12 2.06 1i8aA1 VAL 10 HG13 -0.04 0.01 -0.23 -0.04 0.97 0.68 1i8aA1 VAL 10 HG23 -0.09 0.01 -0.05 -0.04 0.95 0.78 1i8aA1 ILE 11 H -0.06 0.20 0.01 -0.55 8.25 7.85 1i8aA1 ILE 11 HA 0.04 0.01 0.43 -0.75 4.18 3.90 1i8aA1 ILE 11 HB -0.04 0.01 0.05 -0.04 1.89 1.87 1i8aA1 ILE 11 HG12 -0.03 0.01 -0.09 -0.04 1.49 1.34 1i8aA1 ILE 11 HG13 -0.02 0.03 -0.15 -0.04 1.21 1.03 1i8aA1 ILE 11 HG23 -0.04 0.03 -0.37 -0.04 0.93 0.51 1i8aA1 ILE 11 HD13 0.16 -0.00 -0.43 -0.04 0.88 0.57 1i8aA1 ASP 12 H 0.02 -0.05 0.25 -0.55 8.40 8.08 1i8aA1 ASP 12 HA -0.01 0.20 0.59 -0.75 4.63 4.65 1i8aA1 ASP 12 HB2 -0.01 0.02 0.05 -0.04 2.71 2.73 1i8aA1 ASP 12 HB3 -0.01 0.10 -0.26 -0.04 2.70 2.49 1i8aA1 GLY 13 H 0.01 -0.01 0.13 -0.55 8.43 8.02 1i8aA1 GLY 13 HA2 -0.02 0.05 0.16 -0.51 4.01 3.69 1i8aA1 GLY 13 HA3 -0.01 0.19 0.48 -0.51 4.01 4.16 1i8aA1 GLU 14 H 0.02 0.01 -0.29 -0.55 8.60 7.80 1i8aA1 GLU 14 HA 0.00 0.17 0.64 -0.75 4.29 4.34 1i8aA1 GLU 14 HB2 0.03 -0.05 -0.08 -0.04 2.09 1.95 1i8aA1 GLU 14 HB3 0.02 0.03 -0.08 -0.04 1.99 1.91 1i8aA1 GLU 14 HG2 0.00 0.04 -0.24 -0.04 2.34 2.11 1i8aA1 GLU 14 HG3 0.00 0.00 -0.10 -0.04 2.34 2.21 1i8aA1 ILE 15 H 0.01 0.18 0.04 -0.55 8.25 7.94 1i8aA1 ILE 15 HA 0.10 0.08 0.62 -0.75 4.18 4.22 1i8aA1 ILE 15 HB 0.02 -0.02 0.12 -0.04 1.89 1.98 1i8aA1 ILE 15 HG12 -0.18 0.02 -0.15 -0.04 1.49 1.14 1i8aA1 ILE 15 HG13 -0.06 -0.02 -0.03 -0.04 1.21 1.06 1i8aA1 ILE 15 HG23 0.03 0.04 -0.14 -0.04 0.93 0.82 1i8aA1 ILE 15 HD13 -0.08 0.01 -0.06 -0.04 0.88 0.72 1i8aA1 ASP 16 H 0.50 0.18 0.15 -0.55 8.40 8.68 1i8aA1 ASP 16 HA 0.06 0.09 0.37 -0.75 4.63 4.39 1i8aA1 ASP 16 HB2 -0.22 -0.07 -0.02 -0.04 2.71 2.36 1i8aA1 ASP 16 HB3 -0.11 -0.03 0.10 -0.04 2.70 2.62 1i8aA1 GLU 17 H -0.00 0.15 0.16 -0.55 8.60 8.36 1i8aA1 GLU 17 HA 0.04 0.16 0.38 -0.75 4.29 4.11 1i8aA1 GLU 17 HB2 -0.00 0.04 0.13 -0.04 2.09 2.21 1i8aA1 GLU 17 HB3 -0.03 -0.03 0.08 -0.04 1.99 1.97 1i8aA1 GLU 17 HG2 -0.01 0.00 -0.10 -0.04 2.34 2.19 1i8aA1 GLU 17 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 1i8aA1 ILE 18 H -0.12 0.03 -0.21 -0.55 8.25 7.41 1i8aA1 ILE 18 HA -0.10 0.11 0.28 -0.75 4.18 3.71 1i8aA1 ILE 18 HB -0.21 0.00 0.02 -0.04 1.89 1.66 1i8aA1 ILE 18 HG12 -0.33 0.05 -0.18 -0.04 1.49 0.98 1i8aA1 ILE 18 HG13 -0.17 0.03 0.05 -0.04 1.21 1.08 1i8aA1 ILE 18 HG23 -0.57 -0.01 -0.23 -0.04 0.93 0.08 1i8aA1 ILE 18 HD13 -0.28 0.03 -0.02 -0.04 0.88 0.57 1i8aA1 TRP 19 H 0.01 0.26 -0.58 -0.55 7.97 7.12 1i8aA1 TRP 19 HA -0.04 0.05 0.27 -0.75 4.62 4.15 1i8aA1 TRP 19 HB2 -0.03 0.16 -0.05 -0.04 3.23 3.27 1i8aA1 TRP 19 HB3 -0.03 0.03 -0.07 -0.04 3.23 3.13 1i8aA1 TRP 19 HD1 -0.05 0.01 0.06 -0.04 7.22 7.20 1i8aA1 TRP 19 HE1 -0.07 0.02 -0.00 -0.04 10.20 10.10 1i8aA1 TRP 19 HE3 -0.03 0.04 -0.17 -0.04 7.59 7.39 1i8aA1 TRP 19 HZ2 -0.05 0.00 -0.21 -0.04 7.44 7.14 1i8aA1 TRP 19 HZ3 0.01 0.04 -0.46 -0.04 7.13 6.67 1i8aA1 TRP 19 HH2 0.06 -0.06 -0.55 -0.04 7.19 6.61 1i8aA1 ASN 20 H 0.12 0.43 -0.32 -0.55 8.53 8.21 1i8aA1 ASN 20 HA 0.09 0.09 0.41 -0.75 4.76 4.59 1i8aA1 ASN 20 HB2 0.04 0.16 0.08 -0.04 2.88 3.11 1i8aA1 ASN 20 HB3 0.04 -0.04 0.03 -0.04 2.79 2.78 1i8aA1 ASN 20 HD21 0.05 -0.05 -0.01 -0.04 7.03 6.98 1i8aA1 ASN 20 HD22 0.06 0.18 0.14 -0.04 7.74 8.07 1i8aA1 THR 21 H 0.02 0.41 -0.44 -0.55 8.28 7.72 1i8aA1 THR 21 HA 0.02 0.09 0.56 -0.75 4.39 4.31 1i8aA1 THR 21 HB 0.00 -0.06 0.12 -0.04 4.32 4.34 1i8aA1 THR 21 HG23 -0.02 -0.03 -0.01 -0.04 1.22 1.12 1i8aA1 THR 22 H 0.09 0.38 -0.31 -0.55 8.28 7.89 1i8aA1 THR 22 HA 0.06 0.09 0.96 -0.75 4.39 4.75 1i8aA1 THR 22 HB 0.07 -0.06 0.01 -0.04 4.32 4.30 1i8aA1 THR 22 HG23 0.22 0.10 -0.02 -0.04 1.22 1.48 1i8aA1 GLU 23 H 0.06 0.05 0.17 -0.55 8.60 8.33 1i8aA1 GLU 23 HA 0.04 0.08 0.43 -0.75 4.29 4.08 1i8aA1 GLU 23 HB2 0.04 0.03 0.15 -0.04 2.09 2.27 1i8aA1 GLU 23 HB3 0.05 -0.03 0.16 -0.04 1.99 2.12 1i8aA1 GLU 23 HG2 0.03 0.08 0.18 -0.04 2.34 2.58 1i8aA1 GLU 23 HG3 0.00 0.04 -0.23 -0.04 2.34 2.10 1i8aA1 GLU 24 H 0.03 0.10 0.24 -0.55 8.60 8.43 1i8aA1 GLU 24 HA -0.01 0.41 1.05 -0.75 4.29 4.99 1i8aA1 GLU 24 HB2 0.01 0.03 0.03 -0.04 2.09 2.12 1i8aA1 GLU 24 HB3 0.02 -0.07 0.16 -0.04 1.99 2.05 1i8aA1 GLU 24 HG2 -0.00 0.03 -0.21 -0.04 2.34 2.11 1i8aA1 GLU 24 HG3 -0.03 0.00 -0.05 -0.04 2.34 2.22 1i8aA1 ILE 25 H -0.06 0.68 0.42 -0.55 8.25 8.73 1i8aA1 ILE 25 HA 0.05 0.18 0.98 -0.75 4.18 4.63 1i8aA1 ILE 25 HB -0.21 0.01 0.09 -0.04 1.89 1.74 1i8aA1 ILE 25 HG12 -0.23 0.14 0.02 -0.04 1.49 1.38 1i8aA1 ILE 25 HG13 -0.23 -0.07 -0.20 -0.04 1.21 0.68 1i8aA1 ILE 25 HG23 -0.15 0.01 -0.12 -0.04 0.93 0.63 1i8aA1 ILE 25 HD13 -1.06 -0.02 -0.15 -0.04 0.88 -0.39 1i8aA1 GLU 26 H 0.19 0.19 0.22 -0.55 8.60 8.65 1i8aA1 GLU 26 HA 0.06 0.32 1.14 -0.75 4.29 5.06 1i8aA1 GLU 26 HB2 0.12 -0.02 -0.05 -0.04 2.09 2.10 1i8aA1 GLU 26 HB3 0.07 0.05 0.02 -0.04 1.99 2.09 1i8aA1 GLU 26 HG2 0.09 -0.02 -0.04 -0.04 2.34 2.33 1i8aA1 GLU 26 HG3 0.06 0.02 -0.04 -0.04 2.34 2.33 1i8aA1 THR 27 H 0.09 0.38 0.20 -0.55 8.28 8.40 1i8aA1 THR 27 HA 0.23 0.08 0.46 -0.75 4.39 4.41 1i8aA1 THR 27 HB 0.11 0.03 -0.26 -0.04 4.32 4.16 1i8aA1 THR 27 HG23 0.11 0.02 -0.11 -0.04 1.22 1.21 1i8aA1 LYS 28 H 0.14 0.28 0.24 -0.55 8.42 8.53 1i8aA1 LYS 28 HA 0.06 0.19 0.94 -0.75 4.32 4.75 1i8aA1 LYS 28 HB2 0.07 0.07 0.04 -0.04 1.87 2.01 1i8aA1 LYS 28 HB3 0.04 -0.04 0.16 -0.04 1.79 1.91 1i8aA1 LYS 28 HG2 0.06 0.04 -0.12 -0.04 1.46 1.40 1i8aA1 LYS 28 HG3 0.09 -0.07 -0.38 -0.04 1.46 1.06 1i8aA1 LYS 28 HD2 0.07 0.02 -0.01 -0.04 1.69 1.73 1i8aA1 LYS 28 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 1i8aA1 LYS 28 HE2 0.04 0.00 -0.04 -0.04 2.99 2.95 1i8aA1 LYS 28 HE3 0.06 -0.02 -0.05 -0.04 2.99 2.95 1i8aA1 ALA 29 H 0.07 0.64 0.19 -0.55 8.40 8.75 1i8aA1 ALA 29 HA 0.01 0.12 0.62 -0.75 4.34 4.33 1i8aA1 ALA 29 HB3 -0.01 -0.01 -0.38 -0.04 1.41 0.96 1i8aA1 VAL 30 H 0.02 0.23 0.14 -0.55 8.24 8.09 1i8aA1 VAL 30 HA 0.04 0.11 0.79 -0.75 4.13 4.32 1i8aA1 VAL 30 HB 0.02 0.00 0.09 -0.04 2.12 2.20 1i8aA1 VAL 30 HG13 0.03 0.07 -0.40 -0.04 0.97 0.63 1i8aA1 VAL 30 HG23 0.03 0.01 -0.15 -0.04 0.95 0.80 1i8aA1 ALA 31 H 0.05 0.63 0.46 -0.55 8.40 8.98 1i8aA1 ALA 31 HA 0.03 0.42 0.80 -0.75 4.34 4.83 1i8aA1 ALA 31 HB3 0.05 -0.06 -0.15 -0.04 1.41 1.22 1i8aA1 MET 32 H 0.05 0.35 0.31 -0.55 8.47 8.62 1i8aA1 MET 32 HA 0.03 0.15 0.65 -0.75 4.52 4.60 1i8aA1 MET 32 HB2 0.05 0.09 -0.25 -0.04 2.15 2.00 1i8aA1 MET 32 HB3 0.05 -0.18 -0.11 -0.04 2.03 1.76 1i8aA1 MET 32 HG2 0.04 0.22 -0.25 -0.04 2.63 2.60 1i8aA1 MET 32 HG3 0.03 0.00 0.04 -0.04 2.56 2.60 1i8aA1 MET 32 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.08 1i8aA1 GLY 33 H 0.03 0.12 0.16 -0.55 8.43 8.20 1i8aA1 GLY 33 HA2 0.02 0.04 0.38 -0.51 4.01 3.94 1i8aA1 GLY 33 HA3 0.03 0.11 0.76 -0.51 4.01 4.40 1i8aA1 SER 34 H 0.02 0.21 0.20 -0.55 8.46 8.34 1i8aA1 SER 34 HA 0.02 0.23 0.70 -0.75 4.49 4.69 1i8aA1 SER 34 HB2 0.02 -0.02 0.11 -0.04 3.95 4.02 1i8aA1 SER 34 HB3 0.02 0.13 -0.12 -0.04 3.93 3.92 1i8aA1 LEU 35 H 0.02 0.20 0.14 -0.55 8.37 8.18 1i8aA1 LEU 35 HA 0.03 0.19 0.36 -0.75 4.35 4.18 1i8aA1 LEU 35 HB2 0.02 -0.06 0.12 -0.04 1.64 1.68 1i8aA1 LEU 35 HB3 0.02 0.06 0.05 -0.04 1.64 1.74 1i8aA1 LEU 35 HG 0.03 -0.06 0.10 -0.04 1.64 1.67 1i8aA1 LEU 35 HD13 0.03 0.02 0.07 -0.04 0.93 1.01 1i8aA1 LEU 35 HD23 0.04 0.01 0.03 -0.04 0.89 0.92 1i8aA1 ASP 36 H 0.01 -0.01 -0.17 -0.55 8.40 7.69 1i8aA1 ASP 36 HA 0.01 0.22 0.61 -0.75 4.63 4.72 1i8aA1 ASP 36 HB2 0.01 0.04 0.08 -0.04 2.71 2.80 1i8aA1 ASP 36 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 1i8aA1 LYS 37 H 0.01 0.03 -0.28 -0.55 8.42 7.64 1i8aA1 LYS 37 HA 0.01 0.25 0.97 -0.75 4.32 4.80 1i8aA1 ASN 38 H 0.02 0.55 0.11 -0.55 8.53 8.66 1i8aA1 ASN 38 HA 0.02 0.19 1.05 -0.75 4.76 5.27 1i8aA1 ASN 38 HB2 0.03 0.08 0.06 -0.04 2.88 3.00 1i8aA1 ASN 38 HB3 0.03 -0.06 0.09 -0.04 2.79 2.81 1i8aA1 ASN 38 HD21 0.02 0.00 -0.20 -0.04 7.03 6.81 1i8aA1 ASN 38 HD22 0.03 -0.04 -0.12 -0.04 7.74 7.56 1i8aA1 ALA 39 H 0.03 -0.01 0.13 -0.55 8.40 8.00 1i8aA1 ALA 39 HA 0.01 0.33 0.55 -0.75 4.34 4.47 1i8aA1 ALA 39 HB3 0.04 -0.04 0.04 -0.04 1.41 1.42 1i8aA1 THR 40 H -0.01 0.33 0.41 -0.55 8.28 8.46 1i8aA1 THR 40 HA 0.03 0.13 0.80 -0.75 4.39 4.58 1i8aA1 THR 40 HB 0.02 -0.03 0.17 -0.04 4.32 4.44 1i8aA1 THR 40 HG23 0.03 0.06 -0.12 -0.04 1.22 1.15 1i8aA1 ALA 41 H 0.02 0.16 0.23 -0.55 8.40 8.26 1i8aA1 ALA 41 HA -0.07 0.41 1.11 -0.75 4.34 5.04 1i8aA1 ALA 41 HB3 -0.05 -0.02 -0.22 -0.04 1.41 1.08 1i8aA1 LYS 42 H -0.07 0.61 0.37 -0.55 8.42 8.76 1i8aA1 LYS 42 HA -0.02 0.16 0.83 -0.75 4.32 4.54 1i8aA1 LYS 42 HB2 -0.07 -0.05 0.23 -0.04 1.87 1.94 1i8aA1 LYS 42 HB3 -0.04 0.03 0.05 -0.04 1.79 1.78 1i8aA1 LYS 42 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.41 1i8aA1 LYS 42 HG3 -0.03 -0.01 -0.07 -0.04 1.46 1.31 1i8aA1 LYS 42 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 1i8aA1 LYS 42 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.60 1i8aA1 LYS 42 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1i8aA1 LYS 42 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.89 1i8aA1 VAL 43 H -0.04 0.72 0.37 -0.55 8.24 8.74 1i8aA1 VAL 43 HA -0.12 0.43 1.35 -0.75 4.13 5.04 1i8aA1 VAL 43 HB -0.08 -0.05 -0.01 -0.04 2.12 1.94 1i8aA1 VAL 43 HG13 -0.00 -0.00 -0.20 -0.04 0.97 0.72 1i8aA1 VAL 43 HG23 -0.02 -0.01 -0.34 -0.04 0.95 0.55 1i8aA1 ARG 44 H -0.17 0.56 0.44 -0.55 8.46 8.74 1i8aA1 ARG 44 HA 0.02 0.37 0.99 -0.75 4.34 4.97 1i8aA1 ARG 44 HB2 -0.10 -0.14 0.09 -0.04 1.90 1.71 1i8aA1 ARG 44 HB3 0.30 0.11 0.06 -0.04 1.80 2.22 1i8aA1 ARG 44 HG2 -0.02 0.03 -0.36 -0.04 1.67 1.27 1i8aA1 ARG 44 HG3 -0.10 -0.09 -0.15 -0.04 1.67 1.29 1i8aA1 ARG 44 HD2 0.18 0.04 -0.08 -0.04 3.22 3.31 1i8aA1 ARG 44 HD3 0.10 0.31 -0.13 -0.04 3.22 3.46 1i8aA1 VAL 45 H 0.12 0.33 0.24 -0.55 8.24 8.38 1i8aA1 VAL 45 HA 0.32 0.29 1.17 -0.75 4.13 5.16 1i8aA1 VAL 45 HB -0.10 -0.00 0.02 -0.04 2.12 1.99 1i8aA1 VAL 45 HG13 -0.11 0.04 -0.07 -0.04 0.97 0.79 1i8aA1 VAL 45 HG23 -0.28 -0.02 -0.28 -0.04 0.95 0.33 1i8aA1 LEU 46 H 0.30 0.59 0.36 -0.55 8.37 9.08 1i8aA1 LEU 46 HA 0.15 0.31 0.83 -0.75 4.35 4.88 1i8aA1 LEU 46 HB2 -0.23 -0.10 -0.09 -0.04 1.64 1.18 1i8aA1 LEU 46 HB3 -0.25 0.08 -0.00 -0.04 1.64 1.43 1i8aA1 LEU 46 HG -0.21 -0.09 -0.48 -0.04 1.64 0.83 1i8aA1 LEU 46 HD13 -1.33 -0.05 -0.33 -0.04 0.93 -0.82 1i8aA1 LEU 46 HD23 -0.13 0.04 -0.13 -0.04 0.89 0.63 1i8aA1 TRP 47 H -0.14 0.46 0.33 -0.55 7.97 8.07 1i8aA1 TRP 47 HA 0.13 0.11 0.79 -0.75 4.62 4.89 1i8aA1 TRP 47 HB2 0.41 0.10 0.14 -0.04 3.23 3.84 1i8aA1 TRP 47 HB3 0.20 -0.01 -0.21 -0.04 3.23 3.18 1i8aA1 TRP 47 HD1 0.08 -0.03 -0.54 -0.04 7.22 6.70 1i8aA1 TRP 47 HE1 0.12 0.33 -0.10 -0.04 10.20 10.50 1i8aA1 TRP 47 HE3 0.27 0.24 -0.33 -0.04 7.59 7.74 1i8aA1 TRP 47 HZ2 0.12 -0.11 -0.51 -0.04 7.44 6.90 1i8aA1 TRP 47 HZ3 0.14 0.16 -0.46 -0.04 7.13 6.93 1i8aA1 TRP 47 HH2 0.07 -0.05 -0.37 -0.04 7.19 6.79 1i8aA1 ASP 48 H 0.46 0.70 0.38 -0.55 8.40 9.39 1i8aA1 ASP 48 HA -0.65 0.11 0.51 -0.75 4.63 3.85 1i8aA1 ASP 48 HB2 -0.17 -0.07 0.18 -0.04 2.71 2.60 1i8aA1 ASP 48 HB3 -0.50 0.15 -0.09 -0.04 2.70 2.23 1i8aA1 GLU 49 H 0.28 0.13 0.13 -0.55 8.60 8.59 1i8aA1 GLU 49 HA 0.38 0.18 0.36 -0.75 4.29 4.46 1i8aA1 GLU 49 HB2 0.19 -0.05 0.08 -0.04 2.09 2.26 1i8aA1 GLU 49 HB3 0.17 0.05 0.08 -0.04 1.99 2.25 1i8aA1 GLU 49 HG2 0.14 0.01 0.04 -0.04 2.34 2.49 1i8aA1 GLU 49 HG3 0.25 0.14 0.05 -0.04 2.34 2.74 1i8aA1 ASN 50 H 0.29 -0.08 -0.29 -0.55 8.53 7.89 1i8aA1 ASN 50 HA 0.22 0.32 1.11 -0.75 4.76 5.66 1i8aA1 ASN 50 HB2 0.16 -0.03 -0.01 -0.04 2.88 2.96 1i8aA1 ASN 50 HB3 -0.33 0.04 0.06 -0.04 2.79 2.51 1i8aA1 ASN 50 HD21 0.12 0.01 -0.04 -0.04 7.03 7.08 1i8aA1 ASN 50 HD22 0.20 -0.00 -0.03 -0.04 7.74 7.87 1i8aA1 TYR 51 H 0.21 0.03 0.03 -0.55 8.29 8.00 1i8aA1 TYR 51 HA -0.84 0.31 1.00 -0.75 4.56 4.27 1i8aA1 TYR 51 HB2 -0.95 -0.06 -0.16 -0.04 3.06 1.85 1i8aA1 TYR 51 HB3 -0.73 0.01 -0.08 -0.04 2.98 2.14 1i8aA1 TYR 51 HD2 -0.10 -0.08 -0.39 -0.04 7.15 6.54 1i8aA1 TYR 51 HE2 0.01 0.01 -0.12 -0.04 6.85 6.71 1i8aA1 LEU 52 H -0.76 0.53 0.35 -0.55 8.37 7.93 1i8aA1 LEU 52 HA -0.09 0.17 0.95 -0.75 4.35 4.62 1i8aA1 LEU 52 HB2 -1.10 -0.01 0.03 -0.04 1.64 0.52 1i8aA1 LEU 52 HB3 -0.53 -0.05 0.12 -0.04 1.64 1.13 1i8aA1 LEU 52 HG -0.06 0.07 -0.19 -0.04 1.64 1.41 1i8aA1 LEU 52 HD13 0.20 0.02 -0.03 -0.04 0.93 1.08 1i8aA1 LEU 52 HD23 -0.01 -0.03 -0.12 -0.04 0.89 0.69 1i8aA1 TYR 53 H 0.11 0.96 0.35 -0.55 8.29 9.15 1i8aA1 TYR 53 HA 0.07 0.34 1.19 -0.75 4.56 5.40 1i8aA1 TYR 53 HB2 -0.02 -0.10 -0.01 -0.04 3.06 2.90 1i8aA1 TYR 53 HB3 0.22 0.00 -0.04 -0.04 2.98 3.13 1i8aA1 TYR 53 HD2 -0.09 0.04 -0.26 -0.04 7.15 6.80 1i8aA1 TYR 53 HE2 -0.23 -0.00 -0.13 -0.04 6.85 6.45 1i8aA1 VAL 54 H 0.26 0.60 0.31 -0.55 8.24 8.86 1i8aA1 VAL 54 HA 0.18 0.32 1.14 -0.75 4.13 5.02 1i8aA1 VAL 54 HB 0.10 -0.08 -0.00 -0.04 2.12 2.10 1i8aA1 VAL 54 HG13 0.08 -0.00 -0.23 -0.04 0.97 0.78 1i8aA1 VAL 54 HG23 0.15 0.01 -0.31 -0.04 0.95 0.76 1i8aA1 LEU 55 H -0.30 0.74 0.34 -0.55 8.37 8.60 1i8aA1 LEU 55 HA -0.46 0.24 1.07 -0.75 4.35 4.45 1i8aA1 LEU 55 HB2 -2.73 -0.05 -0.01 -0.04 1.64 -1.20 1i8aA1 LEU 55 HB3 -1.27 -0.01 0.22 -0.04 1.64 0.53 1i8aA1 LEU 55 HG -0.54 0.03 -0.29 -0.04 1.64 0.80 1i8aA1 LEU 55 HD13 -0.59 0.02 -0.13 -0.04 0.93 0.20 1i8aA1 LEU 55 HD23 -0.99 -0.01 -0.08 -0.04 0.89 -0.24 1i8aA1 ALA 56 H -0.19 0.78 0.30 -0.55 8.40 8.74 1i8aA1 ALA 56 HA -0.14 0.34 1.11 -0.75 4.34 4.89 1i8aA1 ALA 56 HB3 -0.06 -0.02 -0.06 -0.04 1.41 1.22 1i8aA1 ILE 57 H -0.14 0.78 0.33 -0.55 8.25 8.67 1i8aA1 ILE 57 HA -0.17 0.12 0.87 -0.75 4.18 4.25 1i8aA1 ILE 57 HB -0.11 -0.07 0.25 -0.04 1.89 1.92 1i8aA1 ILE 57 HG12 -0.15 -0.00 -0.08 -0.04 1.49 1.22 1i8aA1 ILE 57 HG13 -0.19 0.00 -0.10 -0.04 1.21 0.88 1i8aA1 ILE 57 HG23 -0.09 0.01 -0.14 -0.04 0.93 0.66 1i8aA1 ILE 57 HD13 -0.11 -0.00 -0.05 -0.04 0.88 0.67 1i8aA1 VAL 58 H -0.34 0.75 0.38 -0.55 8.24 8.49 1i8aA1 VAL 58 HA -0.19 0.25 1.02 -0.75 4.13 4.46 1i8aA1 VAL 58 HB -1.24 -0.06 0.12 -0.04 2.12 0.90 1i8aA1 VAL 58 HG13 -0.20 0.00 -0.28 -0.04 0.97 0.45 1i8aA1 VAL 58 HG23 -0.37 0.01 -0.20 -0.04 0.95 0.34 1i8aA1 LYS 59 H -0.09 0.71 0.41 -0.55 8.42 8.90 1i8aA1 LYS 59 HA -0.05 0.17 0.71 -0.75 4.32 4.39 1i8aA1 LYS 59 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.86 1i8aA1 LYS 59 HB3 -0.03 -0.07 0.28 -0.04 1.79 1.94 1i8aA1 LYS 59 HG2 -0.01 0.02 -0.17 -0.04 1.46 1.26 1i8aA1 LYS 59 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 1i8aA1 LYS 59 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.58 1i8aA1 LYS 59 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 1i8aA1 LYS 59 HE2 -0.00 -0.14 0.08 -0.04 2.99 2.89 1i8aA1 LYS 59 HE3 -0.00 -0.09 -0.24 -0.04 2.99 2.62 1i8aA1 ASP 60 H -0.01 0.75 0.30 -0.55 8.40 8.89 1i8aA1 ASP 60 HA 0.01 0.07 0.51 -0.75 4.63 4.46 1i8aA1 ASP 60 HB2 0.06 0.07 -0.30 -0.04 2.71 2.50 1i8aA1 ASP 60 HB3 0.15 -0.06 -0.01 -0.04 2.70 2.74 1i8aA1 PRO 61 HA -0.01 0.06 0.48 -0.51 4.44 4.45 1i8aA1 PRO 61 HB2 -0.01 -0.00 0.05 -0.04 2.28 2.28 1i8aA1 PRO 61 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 1i8aA1 PRO 61 HG2 -0.01 0.00 0.03 -0.04 2.03 2.01 1i8aA1 PRO 61 HG3 -0.00 0.07 0.04 -0.04 2.03 2.10 1i8aA1 PRO 61 HD2 0.00 0.11 0.13 -0.04 3.68 3.88 1i8aA1 PRO 61 HD3 -0.00 0.16 0.05 -0.04 3.65 3.82 1i8aA1 VAL 62 H -0.02 0.16 -0.28 -0.55 8.24 7.55 1i8aA1 VAL 62 HA -0.06 0.17 0.94 -0.75 4.13 4.43 1i8aA1 VAL 62 HB -0.02 -0.00 0.12 -0.04 2.12 2.17 1i8aA1 VAL 62 HG13 -0.03 -0.02 -0.17 -0.04 0.97 0.70 1i8aA1 VAL 62 HG23 -0.02 -0.00 -0.15 -0.04 0.95 0.74 1i8aA1 LEU 63 H -0.15 0.18 0.08 -0.55 8.37 7.93 1i8aA1 LEU 63 HA -0.35 0.13 0.79 -0.75 4.35 4.17 1i8aA1 LEU 63 HB2 -0.46 -0.01 0.07 -0.04 1.64 1.20 1i8aA1 LEU 63 HB3 -1.71 -0.03 -0.01 -0.04 1.64 -0.15 1i8aA1 LEU 63 HG -0.21 0.01 -0.14 -0.04 1.64 1.25 1i8aA1 LEU 63 HD13 -0.29 0.01 -0.04 -0.04 0.93 0.58 1i8aA1 LEU 63 HD23 -0.29 0.02 -0.15 -0.04 0.89 0.43 1i8aA1 ASN 64 H -0.13 0.23 0.22 -0.55 8.53 8.31 1i8aA1 ASN 64 HA 0.07 0.11 0.64 -0.75 4.76 4.82 1i8aA1 ASN 64 HB2 -0.02 0.07 -0.50 -0.04 2.88 2.39 1i8aA1 ASN 64 HB3 0.00 0.00 -0.21 -0.04 2.79 2.55 1i8aA1 ASN 64 HD21 -0.00 0.03 0.00 -0.04 7.03 7.02 1i8aA1 ASN 64 HD22 -0.00 0.08 0.05 -0.04 7.74 7.83 1i8aA1 LYS 65 H 0.08 0.18 0.09 -0.55 8.42 8.22 1i8aA1 LYS 65 HA 0.02 0.13 0.70 -0.75 4.32 4.41 1i8aA1 LYS 65 HB2 -0.10 0.09 0.13 -0.04 1.87 1.96 1i8aA1 LYS 65 HB3 -0.03 -0.01 -0.09 -0.04 1.79 1.62 1i8aA1 LYS 65 HG2 0.01 -0.05 -0.14 -0.04 1.46 1.24 1i8aA1 LYS 65 HG3 -0.03 0.05 -0.14 -0.04 1.46 1.30 1i8aA1 LYS 65 HD2 -0.34 -0.06 -0.06 -0.04 1.69 1.19 1i8aA1 LYS 65 HD3 -0.17 0.02 -0.07 -0.04 1.68 1.42 1i8aA1 LYS 65 HE2 -0.09 0.03 -0.06 -0.04 2.99 2.83 1i8aA1 LYS 65 HE3 -0.12 0.04 -0.01 -0.04 2.99 2.85 1i8aA1 ASP 66 H -0.00 0.05 0.05 -0.55 8.40 7.95 1i8aA1 ASP 66 HA -0.03 0.12 0.41 -0.75 4.63 4.37 1i8aA1 ASP 66 HB2 -0.02 -0.02 0.02 -0.04 2.71 2.65 1i8aA1 ASP 66 HB3 -0.03 0.04 0.01 -0.04 2.70 2.68 1i8aA1 ASN 67 H -0.06 0.01 -0.21 -0.55 8.53 7.73 1i8aA1 ASN 67 HA -0.09 0.02 0.43 -0.75 4.76 4.37 1i8aA1 ASN 67 HB2 -0.08 0.31 0.14 -0.04 2.88 3.20 1i8aA1 ASN 67 HB3 -0.15 0.05 -0.17 -0.04 2.79 2.47 1i8aA1 ASN 67 HD21 -0.08 -0.10 0.07 -0.04 7.03 6.89 1i8aA1 ASN 67 HD22 -0.06 0.53 0.25 -0.04 7.74 8.42 1i8aA1 SER 68 H -0.13 0.09 0.15 -0.55 8.46 8.04 1i8aA1 SER 68 HA -0.13 0.15 0.35 -0.75 4.49 4.11 1i8aA1 SER 68 HB2 -0.11 0.00 0.06 -0.04 3.95 3.85 1i8aA1 SER 68 HB3 -0.09 0.04 0.11 -0.04 3.93 3.95 1i8aA1 ASN 69 H -0.34 0.01 -0.31 -0.55 8.53 7.35 1i8aA1 ASN 69 HA -0.84 0.18 0.56 -0.75 4.76 3.91 1i8aA1 ASN 69 HB2 -0.78 -0.02 0.02 -0.04 2.88 2.06 1i8aA1 ASN 69 HB3 -2.57 -0.05 -0.06 -0.04 2.79 0.06 1i8aA1 ASN 69 HD21 -0.04 0.04 -0.03 -0.04 7.03 6.96 1i8aA1 ASN 69 HD22 -0.18 -0.00 -0.02 -0.04 7.74 7.49 1i8aA1 PRO 70 HA -0.20 0.16 0.29 -0.51 4.44 4.18 1i8aA1 PRO 70 HB2 -0.01 0.00 -0.15 -0.04 2.28 2.08 1i8aA1 PRO 70 HB3 -0.09 0.09 -0.01 -0.04 2.02 1.96 1i8aA1 PRO 70 HG2 0.18 -0.06 -0.01 -0.04 2.03 2.11 1i8aA1 PRO 70 HG3 0.03 0.07 0.01 -0.04 2.03 2.10 1i8aA1 PRO 70 HD2 -0.84 0.03 0.21 -0.04 3.68 3.04 1i8aA1 PRO 70 HD3 -0.28 0.32 0.19 -0.04 3.65 3.83 1i8aA1 TRP 71 H -0.50 0.11 -0.33 -0.55 7.97 6.70 1i8aA1 TRP 71 HA -0.01 0.14 0.34 -0.75 4.62 4.33 1i8aA1 TRP 71 HB2 -0.03 0.01 -0.01 -0.04 3.23 3.16 1i8aA1 TRP 71 HB3 -0.05 -0.01 -0.07 -0.04 3.23 3.06 1i8aA1 TRP 71 HD1 -0.07 0.02 -0.29 -0.04 7.22 6.84 1i8aA1 TRP 71 HE1 -0.11 0.02 -0.10 -0.04 10.20 9.97 1i8aA1 TRP 71 HE3 -0.08 -0.01 -0.08 -0.04 7.59 7.37 1i8aA1 TRP 71 HZ2 -0.12 0.02 -0.05 -0.04 7.44 7.25 1i8aA1 TRP 71 HZ3 -0.08 0.05 -0.03 -0.04 7.13 7.03 1i8aA1 TRP 71 HH2 -0.10 0.03 -0.02 -0.04 7.19 7.06 1i8aA1 GLU 72 H -0.47 0.41 -0.75 -0.55 8.60 7.24 1i8aA1 GLU 72 HA 0.00 0.14 0.68 -0.75 4.29 4.36 1i8aA1 GLU 72 HB2 -0.33 0.08 -0.03 -0.04 2.09 1.78 1i8aA1 GLU 72 HB3 -0.10 -0.05 0.09 -0.04 1.99 1.89 1i8aA1 GLU 72 HG2 0.07 0.06 -0.16 -0.04 2.34 2.28 1i8aA1 GLU 72 HG3 -0.42 -0.07 -0.19 -0.04 2.34 1.62 1i8aA1 GLN 73 H -0.05 0.39 -0.43 -0.55 8.47 7.84 1i8aA1 GLN 73 HA -0.00 0.06 0.73 -0.75 4.36 4.40 1i8aA1 GLN 73 HB2 -0.04 0.07 -0.05 -0.04 2.15 2.09 1i8aA1 GLN 73 HB3 -0.02 -0.07 0.14 -0.04 2.02 2.02 1i8aA1 GLN 73 HG2 -0.10 -0.04 -0.25 -0.04 2.40 1.98 1i8aA1 GLN 73 HG3 -0.16 0.08 -0.23 -0.04 2.39 2.04 1i8aA1 GLN 73 HE21 -0.12 -0.11 -0.15 -0.04 6.97 6.55 1i8aA1 GLN 73 HE22 -0.15 0.59 -0.23 -0.04 7.69 7.86 1i8aA1 ASP 74 H 0.12 0.54 0.29 -0.55 8.40 8.79 1i8aA1 ASP 74 HA 0.11 0.23 0.51 -0.75 4.63 4.73 1i8aA1 ASP 74 HB2 0.12 -0.11 0.29 -0.04 2.71 2.97 1i8aA1 ASP 74 HB3 0.08 0.03 0.10 -0.04 2.70 2.88 1i8aA1 SER 75 H 0.16 0.42 0.44 -0.55 8.46 8.94 1i8aA1 SER 75 HA 0.18 0.01 0.73 -0.75 4.49 4.65 1i8aA1 SER 75 HB2 0.08 0.02 -0.16 -0.04 3.95 3.84 1i8aA1 SER 75 HB3 0.05 -0.04 -0.35 -0.04 3.93 3.55 1i8aA1 VAL 76 H 0.14 0.67 0.35 -0.55 8.24 8.84 1i8aA1 VAL 76 HA 0.11 0.30 1.14 -0.75 4.13 4.92 1i8aA1 VAL 76 HB 0.12 -0.01 0.08 -0.04 2.12 2.26 1i8aA1 VAL 76 HG13 0.05 -0.01 -0.20 -0.04 0.97 0.78 1i8aA1 VAL 76 HG23 0.10 -0.01 -0.18 -0.04 0.95 0.82 1i8aA1 GLU 77 H 0.07 0.70 0.38 -0.55 8.60 9.21 1i8aA1 GLU 77 HA -0.08 0.35 1.17 -0.75 4.29 4.98 1i8aA1 GLU 77 HB2 0.06 -0.13 0.05 -0.04 2.09 2.03 1i8aA1 GLU 77 HB3 -0.43 0.02 -0.04 -0.04 1.99 1.49 1i8aA1 GLU 77 HG2 -0.00 0.04 -0.16 -0.04 2.34 2.18 1i8aA1 GLU 77 HG3 0.08 -0.01 -0.34 -0.04 2.34 2.03 1i8aA1 ILE 78 H -0.23 0.63 0.30 -0.55 8.25 8.40 1i8aA1 ILE 78 HA -0.19 0.20 1.09 -0.75 4.18 4.52 1i8aA1 ILE 78 HB -0.05 -0.04 0.03 -0.04 1.89 1.79 1i8aA1 ILE 78 HG12 0.05 0.03 -0.15 -0.04 1.49 1.38 1i8aA1 ILE 78 HG13 0.04 -0.08 -0.49 -0.04 1.21 0.64 1i8aA1 ILE 78 HG23 0.05 0.01 -0.17 -0.04 0.93 0.78 1i8aA1 ILE 78 HD13 0.16 0.00 -0.19 -0.04 0.88 0.81 1i8aA1 PHE 79 H -0.24 0.74 0.34 -0.55 8.34 8.63 1i8aA1 PHE 79 HA -0.07 0.39 1.14 -0.75 4.62 5.32 1i8aA1 PHE 79 HB2 -1.00 -0.13 0.01 -0.04 3.15 1.98 1i8aA1 PHE 79 HB3 -1.18 0.06 -0.10 -0.04 3.06 1.79 1i8aA1 PHE 79 HD2 0.05 0.08 -0.33 -0.04 7.28 7.04 1i8aA1 PHE 79 HE2 0.16 -0.02 -0.34 -0.04 7.38 7.14 1i8aA1 PHE 79 HZ 0.15 -0.01 -0.25 -0.04 7.32 7.17 1i8aA1 ILE 80 H 0.12 0.58 0.33 -0.55 8.25 8.73 1i8aA1 ILE 80 HA 0.16 0.34 1.06 -0.75 4.18 4.98 1i8aA1 ILE 80 HB 0.24 -0.00 0.06 -0.04 1.89 2.15 1i8aA1 ILE 80 HG12 0.17 -0.06 -0.46 -0.04 1.49 1.10 1i8aA1 ILE 80 HG13 0.09 0.03 -0.16 -0.04 1.21 1.14 1i8aA1 ILE 80 HG23 0.30 -0.02 -0.13 -0.04 0.93 1.04 1i8aA1 ILE 80 HD13 0.30 0.09 -0.13 -0.04 0.88 1.09 1i8aA1 ASP 81 H 0.24 0.70 0.15 -0.55 8.40 8.94 1i8aA1 ASP 81 HA 0.10 0.08 0.74 -0.75 4.63 4.79 1i8aA1 ASP 81 HB2 0.36 0.11 -0.05 -0.04 2.71 3.09 1i8aA1 ASP 81 HB3 0.25 -0.01 0.31 -0.04 2.70 3.21 1i8aA1 GLU 82 H 0.10 0.34 -0.03 -0.55 8.60 8.45 1i8aA1 GLU 82 HA 0.10 0.15 0.45 -0.75 4.29 4.24 1i8aA1 GLU 82 HB2 0.04 -0.06 0.09 -0.04 2.09 2.11 1i8aA1 GLU 82 HB3 0.02 0.03 0.02 -0.04 1.99 2.02 1i8aA1 GLU 82 HG2 0.38 0.04 0.02 -0.04 2.34 2.74 1i8aA1 GLU 82 HG3 0.19 0.28 0.11 -0.04 2.34 2.87 1i8aA1 ASN 83 H -0.11 -0.02 -0.08 -0.55 8.53 7.78 1i8aA1 ASN 83 HA -0.11 0.28 0.71 -0.75 4.76 4.88 1i8aA1 ASN 83 HB2 -0.35 0.10 0.10 -0.04 2.88 2.69 1i8aA1 ASN 83 HB3 -0.23 0.02 0.03 -0.04 2.79 2.58 1i8aA1 ASN 83 HD21 -0.53 -0.06 0.00 -0.04 7.03 6.40 1i8aA1 ASN 83 HD22 -0.45 0.09 0.01 -0.04 7.74 7.35 1i8aA1 ASN 84 H -0.02 0.02 -0.52 -0.55 8.53 7.46 1i8aA1 ASN 84 HA 0.04 -0.10 0.28 -0.75 4.76 4.23 1i8aA1 ASN 84 HB2 0.03 0.12 -0.08 -0.04 2.88 2.91 1i8aA1 ASN 84 HB3 0.03 0.16 0.01 -0.04 2.79 2.95 1i8aA1 ASN 84 HD21 0.05 0.01 -0.14 -0.04 7.03 6.91 1i8aA1 ASN 84 HD22 0.03 0.04 -0.10 -0.04 7.74 7.67 1i8aA1 HIS 85 H -0.02 -0.10 -0.23 -0.55 8.41 7.52 1i8aA1 HIS 85 HA -0.05 0.24 0.43 -0.75 4.63 4.49 1i8aA1 HIS 85 HB2 -0.10 -0.16 0.02 -0.04 3.26 2.98 1i8aA1 HIS 85 HB3 -0.10 0.04 -0.03 -0.04 3.20 3.06 1i8aA1 HIS 85 HD2 -0.03 0.24 -0.20 -0.04 6.97 6.94 1i8aA1 HIS 85 HE1 -0.02 -0.00 -0.00 -0.04 7.75 7.69 1i8aA1 LYS 86 H -0.02 -0.09 -0.32 -0.55 8.42 7.43 1i8aA1 LYS 86 HA -0.15 0.03 0.00 -0.75 4.32 3.46 1i8aA1 LYS 86 HB2 -0.04 0.19 -0.23 -0.04 1.87 1.74 1i8aA1 LYS 86 HB3 -0.08 -0.00 0.14 -0.04 1.79 1.80 1i8aA1 LYS 86 HG2 -0.00 -0.13 -0.23 -0.04 1.46 1.06 1i8aA1 LYS 86 HG3 -0.01 0.04 -0.15 -0.04 1.46 1.30 1i8aA1 LYS 86 HD2 -0.05 0.03 0.01 -0.04 1.69 1.64 1i8aA1 LYS 86 HD3 -0.07 0.03 -0.02 -0.04 1.68 1.57 1i8aA1 LYS 86 HE2 0.03 -0.07 -0.12 -0.04 2.99 2.79 1i8aA1 LYS 86 HE3 0.03 0.38 -0.06 -0.04 2.99 3.29 1i8aA1 THR 87 H -0.18 -0.11 -0.23 -0.55 8.28 7.20 1i8aA1 THR 87 HA -0.19 0.19 0.41 -0.75 4.39 4.04 1i8aA1 THR 87 HB -0.83 -0.08 0.10 -0.04 4.32 3.47 1i8aA1 THR 87 HG23 -0.19 -0.00 -0.06 -0.04 1.22 0.92 1i8aA1 GLY 88 H -0.19 0.15 0.13 -0.55 8.43 7.98 1i8aA1 GLY 88 HA2 -0.14 0.06 0.61 -0.51 4.01 4.03 1i8aA1 GLY 88 HA3 -0.04 0.04 0.35 -0.51 4.01 3.85 1i8aA1 TYR 89 H -0.46 0.09 -0.27 -0.55 8.29 7.09 1i8aA1 TYR 89 HA -0.02 0.52 0.71 -0.75 4.56 5.02 1i8aA1 TYR 89 HB2 -0.01 0.01 0.10 -0.04 3.06 3.12 1i8aA1 TYR 89 HB3 -0.05 0.08 -0.13 -0.04 2.98 2.84 1i8aA1 TYR 89 HD2 -0.00 0.14 -0.28 -0.04 7.15 6.96 1i8aA1 TYR 89 HE2 -0.00 0.00 -0.08 -0.04 6.85 6.73 1i8aA1 TYR 90 H 0.37 0.19 0.10 -0.55 8.29 8.39 1i8aA1 TYR 90 HA -0.04 -0.01 0.56 -0.75 4.56 4.31 1i8aA1 TYR 90 HB2 0.06 -0.03 0.11 -0.04 3.06 3.17 1i8aA1 TYR 90 HB3 0.06 0.17 -0.10 -0.04 2.98 3.07 1i8aA1 TYR 90 HD2 0.01 0.08 -0.38 -0.04 7.15 6.82 1i8aA1 TYR 90 HE2 0.08 -0.05 -0.49 -0.04 6.85 6.35 1i8aA1 GLU 91 H -0.05 0.02 0.20 -0.55 8.60 8.22 1i8aA1 GLU 91 HA 0.15 0.21 0.66 -0.75 4.29 4.55 1i8aA1 GLU 91 HB2 -0.04 -0.15 0.07 -0.04 2.09 1.93 1i8aA1 GLU 91 HB3 0.03 -0.02 0.18 -0.04 1.99 2.14 1i8aA1 GLU 91 HG2 -0.03 0.09 -0.02 -0.04 2.34 2.35 1i8aA1 GLU 91 HG3 -0.19 0.05 0.02 -0.04 2.34 2.18 1i8aA1 ASP 92 H 0.06 0.15 0.15 -0.55 8.40 8.22 1i8aA1 ASP 92 HA 0.07 0.15 0.35 -0.75 4.63 4.46 1i8aA1 ASP 92 HB2 0.04 -0.05 0.10 -0.04 2.71 2.76 1i8aA1 ASP 92 HB3 0.04 0.08 0.04 -0.04 2.70 2.83 1i8aA1 ASP 93 H 0.01 -0.05 -0.21 -0.55 8.40 7.60 1i8aA1 ASP 93 HA 0.06 0.21 0.53 -0.75 4.63 4.68 1i8aA1 ASP 93 HB2 0.02 -0.05 0.13 -0.04 2.71 2.77 1i8aA1 ASP 93 HB3 -0.02 0.06 0.07 -0.04 2.70 2.77 1i8aA1 ASP 94 H 0.02 0.24 -0.33 -0.55 8.40 7.78 1i8aA1 ASP 94 HA 0.03 0.25 0.83 -0.75 4.63 4.98 1i8aA1 ASP 94 HB2 -0.21 0.05 0.10 -0.04 2.71 2.61 1i8aA1 ASP 94 HB3 -0.59 0.09 0.05 -0.04 2.70 2.21 1i8aA1 ALA 95 H 0.12 0.44 0.35 -0.55 8.40 8.77 1i8aA1 ALA 95 HA 0.28 0.38 0.73 -0.75 4.34 4.98 1i8aA1 ALA 95 HB3 -0.05 0.02 -0.32 -0.04 1.41 1.03 1i8aA1 GLN 96 H -0.02 0.46 0.11 -0.55 8.47 8.48 1i8aA1 GLN 96 HA -0.16 0.25 0.97 -0.75 4.36 4.67 1i8aA1 GLN 96 HB2 0.42 0.05 -0.06 -0.04 2.15 2.51 1i8aA1 GLN 96 HB3 0.07 -0.12 0.11 -0.04 2.02 2.05 1i8aA1 GLN 96 HG2 -0.14 -0.04 -0.41 -0.04 2.40 1.78 1i8aA1 GLN 96 HG3 -0.51 0.03 -0.14 -0.04 2.39 1.73 1i8aA1 GLN 96 HE21 0.29 -0.02 -0.13 -0.04 6.97 7.06 1i8aA1 GLN 96 HE22 0.26 0.01 -0.19 -0.04 7.69 7.73 1i8aA1 PHE 97 H -0.17 0.67 0.32 -0.55 8.34 8.61 1i8aA1 PHE 97 HA -0.33 0.18 1.00 -0.75 4.62 4.71 1i8aA1 PHE 97 HB2 -0.56 -0.04 0.06 -0.04 3.15 2.57 1i8aA1 PHE 97 HB3 -1.64 0.04 0.00 -0.04 3.06 1.42 1i8aA1 PHE 97 HD2 -0.43 0.08 -0.13 -0.04 7.28 6.75 1i8aA1 PHE 97 HE2 -0.00 0.04 -0.11 -0.04 7.38 7.27 1i8aA1 PHE 97 HZ -0.01 0.10 -0.03 -0.04 7.32 7.33 1i8aA1 ARG 98 H -0.32 0.51 0.31 -0.55 8.46 8.41 1i8aA1 ARG 98 HA 0.00 0.31 1.01 -0.75 4.34 4.91 1i8aA1 ARG 98 HB2 -0.05 -0.06 -0.32 -0.04 1.90 1.43 1i8aA1 ARG 98 HB3 -0.09 -0.05 -0.12 -0.04 1.80 1.50 1i8aA1 ARG 98 HG2 0.02 0.02 -0.33 -0.04 1.67 1.33 1i8aA1 ARG 98 HG3 0.05 0.04 -0.23 -0.04 1.67 1.49 1i8aA1 ARG 98 HD2 0.05 -0.07 -0.35 -0.04 3.22 2.81 1i8aA1 ARG 98 HD3 0.08 0.19 -0.43 -0.04 3.22 3.03 1i8aA1 VAL 99 H 0.09 0.59 0.28 -0.55 8.24 8.66 1i8aA1 VAL 99 HA 0.03 0.36 0.74 -0.75 4.13 4.50 1i8aA1 VAL 99 HB 0.14 0.02 -0.23 -0.04 2.12 2.01 1i8aA1 VAL 99 HG13 0.11 -0.01 -0.09 -0.04 0.97 0.94 1i8aA1 VAL 99 HG23 -0.04 0.04 -0.29 -0.04 0.95 0.62 1i8aA1 ASN 100 H -0.05 0.39 0.20 -0.55 8.53 8.51 1i8aA1 ASN 100 HA 0.01 0.22 1.05 -0.75 4.76 5.29 1i8aA1 ASN 100 HB2 -0.13 0.17 0.17 -0.04 2.88 3.04 1i8aA1 ASN 100 HB3 -0.07 0.08 -0.02 -0.04 2.79 2.74 1i8aA1 ASN 100 HD21 -0.21 0.02 -0.05 -0.04 7.03 6.75 1i8aA1 ASN 100 HD22 -0.16 0.10 -0.04 -0.04 7.74 7.59 1i8aA1 TYR 101 H -0.09 0.48 0.19 -0.55 8.29 8.32 1i8aA1 TYR 101 HA -0.46 0.10 0.29 -0.75 4.56 3.74 1i8aA1 TYR 101 HB2 -0.71 0.02 0.06 -0.04 3.06 2.39 1i8aA1 TYR 101 HB3 -1.24 0.05 0.04 -0.04 2.98 1.79 1i8aA1 TYR 101 HD2 -0.21 0.14 -0.03 -0.04 7.15 7.02 1i8aA1 TYR 101 HE2 -0.09 0.05 -0.25 -0.04 6.85 6.51 1i8aA1 MET 102 H -0.43 -0.01 -0.70 -0.55 8.47 6.78 1i8aA1 MET 102 HA -0.19 0.22 0.70 -0.75 4.52 4.49 1i8aA1 MET 102 HB2 -0.36 -0.05 -0.04 -0.04 2.15 1.65 1i8aA1 MET 102 HB3 -0.21 0.05 0.08 -0.04 2.03 1.91 1i8aA1 MET 102 HG2 -1.07 -0.07 -0.26 -0.04 2.63 1.19 1i8aA1 MET 102 HG3 -0.50 0.01 -0.08 -0.04 2.56 1.95 1i8aA1 MET 102 HE3 -0.11 0.00 -0.02 -0.04 2.10 1.93 1i8aA1 ASN 103 H -0.12 0.52 -0.23 -0.55 8.53 8.15 1i8aA1 ASN 103 HA -0.07 0.06 0.16 -0.75 4.76 4.16 1i8aA1 ASN 103 HB2 -0.05 -0.05 -0.20 -0.04 2.88 2.54 1i8aA1 ASN 103 HB3 -0.06 0.18 0.10 -0.04 2.79 2.97 1i8aA1 ASN 103 HD21 -0.06 0.24 0.05 -0.04 7.03 7.22 1i8aA1 ASN 103 HD22 -0.05 -0.00 0.07 -0.04 7.74 7.72 1i8aA1 GLU 104 H -0.12 -0.08 -0.24 -0.55 8.60 7.63 1i8aA1 GLU 104 HA -0.04 0.18 0.74 -0.75 4.29 4.42 1i8aA1 GLU 104 HB2 -0.11 -0.11 0.03 -0.04 2.09 1.86 1i8aA1 GLU 104 HB3 -0.06 0.09 -0.02 -0.04 1.99 1.95 1i8aA1 GLU 104 HG2 -0.08 0.10 -0.12 -0.04 2.34 2.20 1i8aA1 GLU 104 HG3 -0.14 -0.07 -0.30 -0.04 2.34 1.79 1i8aA1 GLN 105 H 0.01 0.18 0.17 -0.55 8.47 8.29 1i8aA1 GLN 105 HA -0.03 0.30 1.02 -0.75 4.36 4.89 1i8aA1 GLN 105 HB2 0.16 -0.05 0.07 -0.04 2.15 2.29 1i8aA1 GLN 105 HB3 -0.01 0.05 0.06 -0.04 2.02 2.09 1i8aA1 GLN 105 HG2 -0.01 -0.02 -0.14 -0.04 2.40 2.19 1i8aA1 GLN 105 HG3 0.03 0.04 0.00 -0.04 2.39 2.41 1i8aA1 GLN 105 HE21 -0.11 0.31 -0.12 -0.04 6.97 7.01 1i8aA1 GLN 105 HE22 -0.33 -0.09 -0.12 -0.04 7.69 7.11 1i8aA1 THR 106 H -0.33 0.63 0.32 -0.55 8.28 8.36 1i8aA1 THR 106 HA -0.11 0.16 0.72 -0.75 4.39 4.41 1i8aA1 THR 106 HB -0.00 -0.02 0.01 -0.04 4.32 4.27 1i8aA1 THR 106 HG23 -0.03 0.00 -0.22 -0.04 1.22 0.93 1i8aA1 PHE 107 H 0.11 0.22 0.13 -0.55 8.34 8.25 1i8aA1 PHE 107 HA -0.10 0.12 1.03 -0.75 4.62 4.92 1i8aA1 PHE 107 HB2 -0.04 -0.00 -0.00 -0.04 3.15 3.06 1i8aA1 PHE 107 HB3 -0.18 0.12 -0.03 -0.04 3.06 2.93 1i8aA1 PHE 107 HD2 -0.16 -0.01 -0.15 -0.04 7.28 6.91 1i8aA1 PHE 107 HE2 0.21 0.06 -0.23 -0.04 7.38 7.39 1i8aA1 PHE 107 HZ 0.32 0.05 -0.12 -0.04 7.32 7.53 1i8aA1 GLY 108 H -0.04 0.45 0.13 -0.55 8.43 8.42 1i8aA1 GLY 108 HA2 0.03 0.15 0.73 -0.51 4.01 4.41 1i8aA1 GLY 108 HA3 0.02 -0.02 0.35 -0.51 4.01 3.85 1i8aA1 THR 109 H -0.07 0.14 0.17 -0.55 8.28 7.97 1i8aA1 THR 109 HA -0.01 0.05 0.43 -0.75 4.39 4.11 1i8aA1 THR 109 HB -0.54 0.00 0.09 -0.04 4.32 3.83 1i8aA1 THR 109 HG23 0.06 0.03 -0.02 -0.04 1.22 1.24 1i8aA1 GLY 110 H 0.03 0.11 0.20 -0.55 8.43 8.21 1i8aA1 GLY 110 HA2 0.03 -0.00 0.41 -0.51 4.01 3.94 1i8aA1 GLY 110 HA3 0.10 0.40 0.59 -0.51 4.01 4.59 1i8aA1 GLY 111 H -0.14 0.32 -0.58 -0.55 8.43 7.48 1i8aA1 GLY 111 HA2 -1.03 0.03 0.46 -0.51 4.01 2.97 1i8aA1 GLY 111 HA3 -0.51 0.12 0.28 -0.51 4.01 3.40 1i8aA1 SER 112 H -0.08 0.23 0.13 -0.55 8.46 8.19 1i8aA1 SER 112 HA -0.74 0.21 0.70 -0.75 4.49 3.90 1i8aA1 SER 112 HB2 -0.15 0.14 -0.11 -0.04 3.95 3.79 1i8aA1 SER 112 HB3 -0.03 0.05 -0.02 -0.04 3.93 3.89 1i8aA1 PRO 113 HA 0.33 0.14 0.53 -0.51 4.44 4.94 1i8aA1 PRO 113 HB2 0.09 0.07 0.06 -0.04 2.28 2.46 1i8aA1 PRO 113 HB3 0.18 0.05 0.11 -0.04 2.02 2.32 1i8aA1 PRO 113 HG2 -0.09 0.01 0.07 -0.04 2.03 1.99 1i8aA1 PRO 113 HG3 -0.09 0.07 0.07 -0.04 2.03 2.04 1i8aA1 PRO 113 HD2 -0.41 0.12 0.24 -0.04 3.68 3.59 1i8aA1 PRO 113 HD3 -1.11 0.17 0.11 -0.04 3.65 2.78 1i8aA1 ALA 114 H -0.05 0.09 -0.26 -0.55 8.40 7.63 1i8aA1 ALA 114 HA 0.06 0.11 0.45 -0.75 4.34 4.21 1i8aA1 ALA 114 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 1i8aA1 ARG 115 H 0.15 0.34 -0.53 -0.55 8.46 7.87 1i8aA1 ARG 115 HA 0.13 0.20 0.92 -0.75 4.34 4.84 1i8aA1 ARG 115 HB2 0.27 0.00 0.10 -0.04 1.90 2.23 1i8aA1 ARG 115 HB3 0.10 0.02 0.28 -0.04 1.80 2.16 1i8aA1 ARG 115 HG2 0.06 0.08 -0.15 -0.04 1.67 1.61 1i8aA1 ARG 115 HG3 0.08 -0.13 -0.22 -0.04 1.67 1.36 1i8aA1 ARG 115 HD2 0.08 0.32 -0.17 -0.04 3.22 3.42 1i8aA1 ARG 115 HD3 0.07 -0.03 -0.09 -0.04 3.22 3.13 1i8aA1 PHE 116 H 0.29 0.41 -0.19 -0.55 8.34 8.30 1i8aA1 PHE 116 HA -0.04 0.29 1.09 -0.75 4.62 5.20 1i8aA1 PHE 116 HB2 0.53 0.03 -0.14 -0.04 3.15 3.53 1i8aA1 PHE 116 HB3 0.41 -0.04 0.13 -0.04 3.06 3.52 1i8aA1 PHE 116 HD2 -0.04 0.08 -0.01 -0.04 7.28 7.27 1i8aA1 PHE 116 HE2 -0.12 0.05 -0.21 -0.04 7.38 7.06 1i8aA1 PHE 116 HZ -0.01 -0.02 -0.28 -0.04 7.32 6.97 1i8aA1 LYS 117 H -0.06 0.61 0.32 -0.55 8.42 8.74 1i8aA1 LYS 117 HA -0.09 0.18 0.98 -0.75 4.32 4.63 1i8aA1 LYS 117 HB2 -0.03 0.03 -0.01 -0.04 1.87 1.81 1i8aA1 LYS 117 HB3 -0.10 -0.07 0.15 -0.04 1.79 1.73 1i8aA1 LYS 117 HG2 -0.09 0.01 -0.21 -0.04 1.46 1.14 1i8aA1 LYS 117 HG3 -0.06 0.04 0.07 -0.04 1.46 1.48 1i8aA1 LYS 117 HD2 -0.07 0.01 -0.02 -0.04 1.69 1.58 1i8aA1 LYS 117 HD3 -0.11 -0.07 -0.04 -0.04 1.68 1.43 1i8aA1 LYS 117 HE2 -0.05 0.08 -0.02 -0.04 2.99 2.96 1i8aA1 LYS 117 HE3 -0.04 0.02 0.01 -0.04 2.99 2.93 1i8aA1 THR 118 H -0.19 0.27 0.20 -0.55 8.28 8.01 1i8aA1 THR 118 HA -0.21 0.31 1.08 -0.75 4.39 4.81 1i8aA1 THR 118 HB -0.22 -0.01 -0.03 -0.04 4.32 4.01 1i8aA1 THR 118 HG23 -0.99 -0.03 -0.31 -0.04 1.22 -0.15 1i8aA1 ALA 119 H -0.09 0.50 0.31 -0.55 8.40 8.57 1i8aA1 ALA 119 HA -0.05 0.15 0.64 -0.75 4.34 4.33 1i8aA1 ALA 119 HB3 -0.03 0.02 -0.27 -0.04 1.41 1.09 1i8aA1 VAL 120 H -0.02 0.28 0.11 -0.55 8.24 8.07 1i8aA1 VAL 120 HA 0.03 0.39 1.10 -0.75 4.13 4.90 1i8aA1 VAL 120 HB -0.01 -0.01 -0.06 -0.04 2.12 2.00 1i8aA1 VAL 120 HG13 0.11 -0.01 -0.18 -0.04 0.97 0.85 1i8aA1 VAL 120 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.67 1i8aA1 LYS 121 H 0.05 0.53 0.32 -0.55 8.42 8.76 1i8aA1 LYS 121 HA 0.02 0.14 0.96 -0.75 4.32 4.70 1i8aA1 LYS 121 HB2 0.00 -0.01 -0.02 -0.04 1.87 1.81 1i8aA1 LYS 121 HB3 0.01 0.01 0.16 -0.04 1.79 1.93 1i8aA1 LYS 121 HG2 0.01 0.13 -0.11 -0.04 1.46 1.44 1i8aA1 LYS 121 HG3 0.01 -0.02 0.10 -0.04 1.46 1.50 1i8aA1 LYS 121 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 1i8aA1 LYS 121 HD3 -0.00 -0.01 -0.14 -0.04 1.68 1.49 1i8aA1 LYS 121 HE2 -0.01 -0.13 -0.07 -0.04 2.99 2.74 1i8aA1 LYS 121 HE3 -0.01 0.16 0.00 -0.04 2.99 3.10 1i8aA1 LEU 122 H 0.04 0.14 0.18 -0.55 8.37 8.18 1i8aA1 LEU 122 HA 0.11 0.09 0.81 -0.75 4.35 4.61 1i8aA1 LEU 122 HB2 0.03 -0.05 0.14 -0.04 1.64 1.72 1i8aA1 LEU 122 HB3 0.04 0.10 0.13 -0.04 1.64 1.87 1i8aA1 LEU 122 HG 0.05 -0.01 0.08 -0.04 1.64 1.71 1i8aA1 LEU 122 HD13 0.04 -0.01 0.02 -0.04 0.93 0.95 1i8aA1 LEU 122 HD23 0.09 0.02 -0.00 -0.04 0.89 0.95 1i8aA1 ILE 123 H 0.06 0.63 0.27 -0.55 8.25 8.66 1i8aA1 ILE 123 HA 0.01 0.15 0.77 -0.75 4.18 4.35 1i8aA1 ILE 123 HB -0.01 -0.04 0.03 -0.04 1.89 1.83 1i8aA1 ILE 123 HG12 0.01 -0.07 -0.37 -0.04 1.49 1.02 1i8aA1 ILE 123 HG13 -0.00 0.01 -0.56 -0.04 1.21 0.62 1i8aA1 ILE 123 HG23 -0.01 0.01 -0.22 -0.04 0.93 0.67 1i8aA1 ILE 123 HD13 -0.05 0.01 -0.21 -0.04 0.88 0.59 1i8aA1 GLU 124 H -0.00 0.12 0.10 -0.55 8.60 8.27 1i8aA1 GLU 124 HA -0.00 0.03 0.48 -0.75 4.29 4.04 1i8aA1 GLU 124 HB2 -0.00 0.00 0.13 -0.04 2.09 2.18 1i8aA1 GLU 124 HB3 -0.01 0.00 0.15 -0.04 1.99 2.10 1i8aA1 GLU 124 HG2 -0.01 0.05 -0.22 -0.04 2.34 2.12 1i8aA1 GLU 124 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.33 1i8aA1 GLY 125 H -0.00 0.13 0.25 -0.55 8.43 8.26 1i8aA1 GLY 125 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.81 1i8aA1 GLY 125 HA3 -0.01 0.08 0.46 -0.51 4.01 4.03 1i8aA1 GLY 126 H 0.02 0.50 -0.17 -0.55 8.43 8.23 1i8aA1 GLY 126 HA2 0.08 0.14 0.36 -0.51 4.01 4.09 1i8aA1 GLY 126 HA3 -0.02 0.35 0.65 -0.51 4.01 4.48 1i8aA1 TYR 127 H -0.23 0.51 0.32 -0.55 8.29 8.34 1i8aA1 TYR 127 HA -0.02 0.07 0.79 -0.75 4.56 4.66 1i8aA1 TYR 127 HB2 0.02 0.04 -0.02 -0.04 3.06 3.06 1i8aA1 TYR 127 HB3 0.01 0.06 -0.09 -0.04 2.98 2.92 1i8aA1 TYR 127 HD2 -0.01 0.02 -0.29 -0.04 7.15 6.83 1i8aA1 TYR 127 HE2 0.01 0.02 -0.18 -0.04 6.85 6.66 1i8aA1 ILE 128 H 0.09 0.74 0.36 -0.55 8.25 8.89 1i8aA1 ILE 128 HA -0.12 0.26 1.22 -0.75 4.18 4.78 1i8aA1 ILE 128 HB -0.03 0.04 0.21 -0.04 1.89 2.07 1i8aA1 ILE 128 HG12 -0.11 -0.02 -0.05 -0.04 1.49 1.28 1i8aA1 ILE 128 HG13 -0.05 -0.06 -0.22 -0.04 1.21 0.84 1i8aA1 ILE 128 HG23 -0.13 -0.02 -0.27 -0.04 0.93 0.46 1i8aA1 ILE 128 HD13 -0.06 -0.00 -0.06 -0.04 0.88 0.71 1i8aA1 VAL 129 H -0.09 0.72 0.36 -0.55 8.24 8.69 1i8aA1 VAL 129 HA 0.03 0.25 1.03 -0.75 4.13 4.68 1i8aA1 VAL 129 HB -0.01 -0.04 0.13 -0.04 2.12 2.16 1i8aA1 VAL 129 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.75 1i8aA1 VAL 129 HG23 0.20 0.01 -0.17 -0.04 0.95 0.94 1i8aA1 GLU 130 H -0.04 0.60 0.31 -0.55 8.60 8.93 1i8aA1 GLU 130 HA -0.08 0.32 1.07 -0.75 4.29 4.84 1i8aA1 GLU 130 HB2 -0.06 0.00 -0.08 -0.04 2.09 1.90 1i8aA1 GLU 130 HB3 -0.01 -0.13 0.16 -0.04 1.99 1.98 1i8aA1 GLU 130 HG2 0.15 0.02 -0.19 -0.04 2.34 2.28 1i8aA1 GLU 130 HG3 0.15 0.09 -0.02 -0.04 2.34 2.53 1i8aA1 ALA 131 H 0.05 0.69 0.35 -0.55 8.40 8.95 1i8aA1 ALA 131 HA -0.10 0.34 1.21 -0.75 4.34 5.04 1i8aA1 ALA 131 HB3 -0.01 -0.01 -0.07 -0.04 1.41 1.27 1i8aA1 ALA 132 H -0.10 0.65 0.37 -0.55 8.40 8.77 1i8aA1 ALA 132 HA -0.13 0.27 0.93 -0.75 4.34 4.66 1i8aA1 ALA 132 HB3 -0.14 -0.02 0.00 -0.04 1.41 1.21 1i8aA1 ILE 133 H -0.27 0.61 0.31 -0.55 8.25 8.34 1i8aA1 ILE 133 HA -0.11 0.44 1.15 -0.75 4.18 4.91 1i8aA1 ILE 133 HB -0.41 -0.08 0.13 -0.04 1.89 1.50 1i8aA1 ILE 133 HG12 -0.61 0.07 -0.07 -0.04 1.49 0.84 1i8aA1 ILE 133 HG13 -0.11 -0.10 -0.32 -0.04 1.21 0.65 1i8aA1 ILE 133 HG23 -0.52 0.03 -0.14 -0.04 0.93 0.26 1i8aA1 ILE 133 HD13 -0.36 -0.02 -0.15 -0.04 0.88 0.31 1i8aA1 LYS 134 H -0.01 0.43 0.23 -0.55 8.42 8.52 1i8aA1 LYS 134 HA -0.64 0.17 0.72 -0.75 4.32 3.82 1i8aA1 LYS 134 HB2 -0.07 -0.06 0.13 -0.04 1.87 1.82 1i8aA1 LYS 134 HB3 -0.04 -0.07 0.19 -0.04 1.79 1.83 1i8aA1 LYS 134 HG2 -0.13 0.29 -0.04 -0.04 1.46 1.53 1i8aA1 LYS 134 HG3 -0.56 0.03 0.14 -0.04 1.46 1.03 1i8aA1 LYS 134 HD2 -0.05 -0.04 0.05 -0.04 1.69 1.62 1i8aA1 LYS 134 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1i8aA1 LYS 134 HE2 -0.12 -0.06 0.03 -0.04 2.99 2.80 1i8aA1 LYS 134 HE3 -0.01 -0.06 0.02 -0.04 2.99 2.90 1i8aA1 TRP 135 H -0.36 0.49 0.30 -0.55 7.97 7.86 1i8aA1 TRP 135 HA -0.00 -0.06 0.44 -0.75 4.62 4.24 1i8aA1 TRP 135 HB2 -0.05 0.12 0.14 -0.04 3.23 3.40 1i8aA1 TRP 135 HB3 -0.01 -0.19 0.09 -0.04 3.23 3.08 1i8aA1 TRP 135 HD1 -0.02 0.09 -0.31 -0.04 7.22 6.94 1i8aA1 TRP 135 HE1 0.18 0.35 -0.16 -0.04 10.20 10.53 1i8aA1 TRP 135 HE3 0.01 -0.10 0.00 -0.04 7.59 7.46 1i8aA1 TRP 135 HZ2 0.12 0.01 -0.10 -0.04 7.44 7.43 1i8aA1 TRP 135 HZ3 0.02 -0.06 -0.07 -0.04 7.13 6.97 1i8aA1 TRP 135 HH2 -0.04 -0.01 -0.09 -0.04 7.19 7.01 1i8aA1 LYS 136 H 0.28 -0.05 0.23 -0.55 8.42 8.33 1i8aA1 LYS 136 HA 0.10 0.25 0.87 -0.75 4.32 4.78 1i8aA1 LYS 136 HB2 0.13 0.10 0.05 -0.04 1.87 2.11 1i8aA1 LYS 136 HB3 0.13 -0.10 0.17 -0.04 1.79 1.95 1i8aA1 LYS 136 HG2 0.07 -0.05 -0.20 -0.04 1.46 1.23 1i8aA1 LYS 136 HG3 0.07 0.00 0.03 -0.04 1.46 1.51 1i8aA1 LYS 136 HD2 0.08 0.06 0.01 -0.04 1.69 1.81 1i8aA1 LYS 136 HD3 0.08 0.01 0.03 -0.04 1.68 1.76 1i8aA1 LYS 136 HE2 0.05 -0.11 -0.05 -0.04 2.99 2.84 1i8aA1 LYS 136 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.94 1i8aA1 THR 137 H 0.13 -0.06 0.17 -0.55 8.28 7.98 1i8aA1 THR 137 HA 0.04 0.32 1.01 -0.75 4.39 5.01 1i8aA1 THR 137 HB 0.01 0.02 0.11 -0.04 4.32 4.42 1i8aA1 THR 137 HG23 0.04 -0.00 -0.14 -0.04 1.22 1.08 1i8aA1 ILE 138 H 0.06 0.05 0.03 -0.55 8.25 7.84 1i8aA1 ILE 138 HA -0.08 0.27 0.98 -0.75 4.18 4.59 1i8aA1 ILE 138 HB -0.27 0.02 -0.07 -0.04 1.89 1.53 1i8aA1 ILE 138 HG12 -0.10 -0.20 0.02 -0.04 1.49 1.17 1i8aA1 ILE 138 HG13 -0.66 0.10 -0.23 -0.04 1.21 0.38 1i8aA1 ILE 138 HG23 -0.11 0.01 -0.26 -0.04 0.93 0.53 1i8aA1 ILE 138 HD13 -0.71 0.04 -0.07 -0.04 0.88 0.10 1i8aA1 LYS 139 H -0.15 0.20 -0.02 -0.55 8.42 7.90 1i8aA1 LYS 139 HA -0.10 0.29 0.76 -0.75 4.32 4.52 1i8aA1 PRO 140 HA -0.35 -0.01 0.42 -0.51 4.44 3.99 1i8aA1 PRO 140 HB2 -0.68 0.05 -0.14 -0.04 2.28 1.47 1i8aA1 PRO 140 HB3 -0.92 -0.02 -0.00 -0.04 2.02 1.04 1i8aA1 PRO 140 HG2 0.22 -0.02 -0.10 -0.04 2.03 2.08 1i8aA1 PRO 140 HG3 -0.61 0.08 -0.07 -0.04 2.03 1.38 1i8aA1 PRO 140 HD2 -0.38 0.33 0.17 -0.04 3.68 3.76 1i8aA1 PRO 140 HD3 -1.35 0.04 -0.18 -0.04 3.65 2.12 1i8aA1 THR 141 H -0.25 0.18 0.21 -0.55 8.28 7.87 1i8aA1 THR 141 HA 0.16 0.15 0.75 -0.75 4.39 4.69 1i8aA1 THR 141 HB 0.02 0.01 0.12 -0.04 4.32 4.42 1i8aA1 THR 141 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.08 1i8aA1 PRO 142 HA 0.13 0.18 0.49 -0.51 4.44 4.72 1i8aA1 PRO 142 HB2 0.07 0.03 0.09 -0.04 2.28 2.43 1i8aA1 PRO 142 HB3 0.15 -0.12 0.13 -0.04 2.02 2.14 1i8aA1 PRO 142 HG2 0.09 0.03 0.08 -0.04 2.03 2.19 1i8aA1 PRO 142 HG3 0.30 0.04 0.02 -0.04 2.03 2.35 1i8aA1 PRO 142 HD2 0.08 0.11 0.20 -0.04 3.68 4.02 1i8aA1 PRO 142 HD3 0.24 0.15 0.17 -0.04 3.65 4.16 1i8aA1 ASN 143 H -0.04 0.59 0.43 -0.55 8.53 8.97 1i8aA1 ASN 143 HA -0.05 -0.04 0.26 -0.75 4.76 4.18 1i8aA1 ASN 143 HB2 -0.03 0.25 0.12 -0.04 2.88 3.18 1i8aA1 ASN 143 HB3 -0.02 -0.03 0.17 -0.04 2.79 2.86 1i8aA1 ASN 143 HD21 0.02 -0.05 -0.06 -0.04 7.03 6.90 1i8aA1 ASN 143 HD22 0.00 0.07 -0.10 -0.04 7.74 7.68 1i8aA1 THR 144 H -0.26 0.36 -0.13 -0.55 8.28 7.70 1i8aA1 THR 144 HA -0.14 0.06 0.53 -0.75 4.39 4.08 1i8aA1 THR 144 HB -0.46 0.01 0.15 -0.04 4.32 3.98 1i8aA1 THR 144 HG23 -0.29 -0.01 -0.13 -0.04 1.22 0.75 1i8aA1 VAL 145 H -0.10 0.19 0.17 -0.55 8.24 7.95 1i8aA1 VAL 145 HA -0.08 0.26 1.09 -0.75 4.13 4.64 1i8aA1 VAL 145 HB -0.02 -0.01 0.09 -0.04 2.12 2.14 1i8aA1 VAL 145 HG13 0.03 -0.01 -0.25 -0.04 0.97 0.70 1i8aA1 VAL 145 HG23 -0.03 0.02 -0.16 -0.04 0.95 0.74 1i8aA1 ILE 146 H -0.00 0.56 0.28 -0.55 8.25 8.54 1i8aA1 ILE 146 HA 0.03 0.24 0.99 -0.75 4.18 4.68 1i8aA1 ILE 146 HB 0.16 -0.01 0.06 -0.04 1.89 2.06 1i8aA1 ILE 146 HG12 0.05 0.08 0.00 -0.04 1.49 1.58 1i8aA1 ILE 146 HG13 0.18 -0.05 -0.37 -0.04 1.21 0.93 1i8aA1 ILE 146 HG23 -0.09 0.03 -0.11 -0.04 0.93 0.73 1i8aA1 ILE 146 HD13 0.34 -0.02 -0.11 -0.04 0.88 1.05 1i8aA1 GLY 147 H 0.16 0.53 0.37 -0.55 8.43 8.95 1i8aA1 GLY 147 HA2 0.26 0.39 0.82 -0.51 4.01 4.97 1i8aA1 GLY 147 HA3 0.29 -0.10 0.36 -0.51 4.01 4.05 1i8aA1 PHE 148 H 0.44 0.74 0.21 -0.55 8.34 9.18 1i8aA1 PHE 148 HA 0.00 0.30 0.81 -0.75 4.62 4.98 1i8aA1 PHE 148 HB2 0.12 0.04 -0.36 -0.04 3.15 2.91 1i8aA1 PHE 148 HB3 0.21 -0.01 -0.24 -0.04 3.06 2.97 1i8aA1 PHE 148 HD2 -0.11 0.02 -0.19 -0.04 7.28 6.96 1i8aA1 PHE 148 HE2 -0.18 -0.03 -0.19 -0.04 7.38 6.94 1i8aA1 PHE 148 HZ -0.06 -0.02 -0.19 -0.04 7.32 7.00 1i8aA1 ASN 149 H -0.90 0.57 0.32 -0.55 8.53 7.96 1i8aA1 ASN 149 HA 0.11 0.07 0.54 -0.75 4.76 4.74 1i8aA1 ASN 149 HB2 -0.05 0.10 -0.13 -0.04 2.88 2.77 1i8aA1 ASN 149 HB3 -0.32 -0.01 -0.09 -0.04 2.79 2.33 1i8aA1 ASN 149 HD21 0.00 -0.07 -0.01 -0.04 7.03 6.91 1i8aA1 ASN 149 HD22 -0.22 0.02 -0.15 -0.04 7.74 7.35 1i8aA1 ILE 150 H 0.10 0.09 0.24 -0.55 8.25 8.14 1i8aA1 ILE 150 HA -0.02 0.36 0.98 -0.75 4.18 4.75 1i8aA1 ILE 150 HB -0.08 0.05 -0.10 -0.04 1.89 1.72 1i8aA1 ILE 150 HG12 0.06 -0.03 -0.27 -0.04 1.49 1.21 1i8aA1 ILE 150 HG13 0.03 0.19 0.03 -0.04 1.21 1.42 1i8aA1 ILE 150 HG23 0.09 -0.02 -0.05 -0.04 0.93 0.91 1i8aA1 ILE 150 HD13 0.05 -0.01 -0.17 -0.04 0.88 0.71 1i8aA1 GLN 151 H 0.15 0.70 0.35 -0.55 8.47 9.12 1i8aA1 GLN 151 HA 0.16 0.24 1.08 -0.75 4.36 5.08 1i8aA1 GLN 151 HB2 0.34 -0.10 -0.14 -0.04 2.15 2.20 1i8aA1 GLN 151 HB3 0.36 -0.02 0.03 -0.04 2.02 2.34 1i8aA1 GLN 151 HG2 0.17 0.09 -0.35 -0.04 2.40 2.27 1i8aA1 GLN 151 HG3 0.16 0.01 -0.19 -0.04 2.39 2.33 1i8aA1 GLN 151 HE21 0.19 -0.02 -0.13 -0.04 6.97 6.97 1i8aA1 GLN 151 HE22 0.18 0.09 -0.19 -0.04 7.69 7.73 1i8aA1 VAL 152 H 0.11 0.80 0.38 -0.55 8.24 8.97 1i8aA1 VAL 152 HA 0.10 0.24 1.12 -0.75 4.13 4.84 1i8aA1 VAL 152 HB 0.07 0.08 0.11 -0.04 2.12 2.34 1i8aA1 VAL 152 HG13 0.06 -0.01 -0.34 -0.04 0.97 0.64 1i8aA1 VAL 152 HG23 0.04 -0.04 -0.22 -0.04 0.95 0.69 1i8aA1 ASN 153 H 0.13 0.65 0.32 -0.55 8.53 9.08 1i8aA1 ASN 153 HA 0.11 0.20 0.91 -0.75 4.76 5.22 1i8aA1 ASN 153 HB2 0.12 -0.03 0.17 -0.04 2.88 3.11 1i8aA1 ASN 153 HB3 0.12 0.10 -0.02 -0.04 2.79 2.96 1i8aA1 ASN 153 HD21 0.18 -0.12 -0.16 -0.04 7.03 6.89 1i8aA1 ASN 153 HD22 0.14 0.03 -0.14 -0.04 7.74 7.72 1i8aA1 ASP 154 H 0.08 0.71 0.34 -0.55 8.40 8.98 1i8aA1 ASP 154 HA 0.07 0.17 1.06 -0.75 4.63 5.18 1i8aA1 ASP 154 HB2 0.06 0.09 0.01 -0.04 2.71 2.82 1i8aA1 ASP 154 HB3 0.05 -0.11 0.23 -0.04 2.70 2.82 1i8aA1 ALA 155 H 0.04 0.22 0.13 -0.55 8.40 8.24 1i8aA1 ALA 155 HA 0.02 0.25 0.85 -0.75 4.34 4.71 1i8aA1 ALA 155 HB3 0.02 0.00 -0.21 -0.04 1.41 1.17 1i8aA1 ASN 156 H 0.00 0.41 0.22 -0.55 8.53 8.61 1i8aA1 ASN 156 HA -0.00 0.30 0.79 -0.75 4.76 5.09 1i8aA1 ASN 156 HB2 -0.00 -0.09 0.20 -0.04 2.88 2.95 1i8aA1 ASN 156 HB3 0.00 0.11 0.05 -0.04 2.79 2.91 1i8aA1 ASN 156 HD21 0.00 0.03 -0.04 -0.04 7.03 6.98 1i8aA1 ASN 156 HD22 0.01 0.07 -0.01 -0.04 7.74 7.76 1i8aA1 GLU 157 H -0.01 0.21 0.13 -0.55 8.60 8.39 1i8aA1 GLU 157 HA -0.01 0.14 0.36 -0.75 4.29 4.02 1i8aA1 GLU 157 HB2 -0.01 0.05 0.10 -0.04 2.09 2.20 1i8aA1 GLU 157 HB3 -0.01 0.04 0.12 -0.04 1.99 2.10 1i8aA1 GLU 157 HG2 -0.01 0.03 -0.18 -0.04 2.34 2.15 1i8aA1 GLU 157 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.34 1i8aA1 LYS 158 H -0.01 -0.02 -0.46 -0.55 8.42 7.38 1i8aA1 LYS 158 HA -0.01 0.22 0.62 -0.75 4.32 4.40 1i8aA1 LYS 158 HB2 -0.00 -0.06 -0.02 -0.04 1.87 1.75 1i8aA1 LYS 158 HB3 -0.01 0.06 0.09 -0.04 1.79 1.90 1i8aA1 LYS 158 HG2 -0.00 0.07 -0.03 -0.04 1.46 1.45 1i8aA1 LYS 158 HG3 -0.00 -0.10 -0.09 -0.04 1.46 1.22 1i8aA1 LYS 158 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1i8aA1 LYS 158 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.66 1i8aA1 LYS 158 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1i8aA1 LYS 158 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1i8aA1 GLY 159 H -0.01 0.51 -0.36 -0.55 8.43 8.03 1i8aA1 GLY 159 HA2 -0.02 -0.03 0.23 -0.51 4.01 3.68 1i8aA1 GLY 159 HA3 -0.02 0.08 0.39 -0.51 4.01 3.95 1i8aA1 GLN 160 H -0.01 -0.06 -0.20 -0.55 8.47 7.66 1i8aA1 GLN 160 HA -0.01 0.21 0.88 -0.75 4.36 4.69 1i8aA1 GLN 160 HB2 0.00 -0.09 -0.08 -0.04 2.15 1.95 1i8aA1 GLN 160 HB3 0.01 0.09 -0.03 -0.04 2.02 2.04 1i8aA1 GLN 160 HG2 -0.01 0.08 -0.17 -0.04 2.40 2.26 1i8aA1 GLN 160 HG3 -0.01 -0.01 -0.45 -0.04 2.39 1.88 1i8aA1 GLN 160 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 1i8aA1 GLN 160 HE22 -0.00 0.03 -0.05 -0.04 7.69 7.63 1i8aA1 ARG 161 H 0.01 0.15 0.13 -0.55 8.46 8.20 1i8aA1 ARG 161 HA 0.03 0.16 0.66 -0.75 4.34 4.44 1i8aA1 ARG 161 HB2 0.05 0.01 0.05 -0.04 1.90 1.97 1i8aA1 ARG 161 HB3 0.07 -0.04 0.11 -0.04 1.80 1.90 1i8aA1 ARG 161 HG2 0.08 -0.07 -0.32 -0.04 1.67 1.31 1i8aA1 ARG 161 HG3 0.07 0.05 0.03 -0.04 1.67 1.78 1i8aA1 ARG 161 HD2 0.12 0.02 -0.01 -0.04 3.22 3.31 1i8aA1 ARG 161 HD3 0.14 0.28 0.05 -0.04 3.22 3.65 1i8aA1 VAL 162 H 0.04 0.70 0.45 -0.55 8.24 8.87 1i8aA1 VAL 162 HA 0.03 0.19 0.88 -0.75 4.13 4.47 1i8aA1 VAL 162 HB 0.02 -0.04 0.08 -0.04 2.12 2.14 1i8aA1 VAL 162 HG13 0.02 0.01 -0.19 -0.04 0.97 0.76 1i8aA1 VAL 162 HG23 0.02 0.01 -0.11 -0.04 0.95 0.83 1i8aA1 GLY 163 H 0.05 0.33 0.25 -0.55 8.43 8.51 1i8aA1 GLY 163 HA2 0.05 0.26 0.67 -0.51 4.01 4.48 1i8aA1 GLY 163 HA3 0.05 -0.02 0.31 -0.51 4.01 3.83 1i8aA1 ILE 164 H 0.06 0.61 0.19 -0.55 8.25 8.56 1i8aA1 ILE 164 HA 0.09 0.26 0.88 -0.75 4.18 4.66 1i8aA1 ILE 164 HB 0.07 -0.11 0.12 -0.04 1.89 1.92 1i8aA1 ILE 164 HG12 0.10 0.09 -0.11 -0.04 1.49 1.54 1i8aA1 ILE 164 HG13 0.08 -0.11 -0.57 -0.04 1.21 0.56 1i8aA1 ILE 164 HG23 0.10 -0.00 -0.12 -0.04 0.93 0.87 1i8aA1 ILE 164 HD13 0.08 0.01 -0.15 -0.04 0.88 0.77 1i8aA1 ILE 165 H 0.09 0.56 0.26 -0.55 8.25 8.61 1i8aA1 ILE 165 HA 0.07 0.25 1.03 -0.75 4.18 4.78 1i8aA1 ILE 165 HB 0.06 0.10 0.10 -0.04 1.89 2.11 1i8aA1 ILE 165 HG12 0.05 -0.03 -0.25 -0.04 1.49 1.21 1i8aA1 ILE 165 HG13 0.05 -0.17 -0.46 -0.04 1.21 0.59 1i8aA1 ILE 165 HG23 0.06 -0.01 -0.39 -0.04 0.93 0.55 1i8aA1 ILE 165 HD13 0.04 0.05 -0.30 -0.04 0.88 0.62 1i8aA1 SER 166 H 0.08 0.73 0.28 -0.55 8.46 9.01 1i8aA1 SER 166 HA 0.14 0.28 1.12 -0.75 4.49 5.28 1i8aA1 SER 166 HB2 0.15 -0.04 0.14 -0.04 3.95 4.16 1i8aA1 SER 166 HB3 0.12 -0.05 -0.08 -0.04 3.93 3.88 1i8aA1 TRP 167 H 0.30 0.16 0.34 -0.55 7.97 8.21 1i8aA1 TRP 167 HA 0.05 0.15 0.87 -0.75 4.62 4.94 1i8aA1 TRP 167 HB2 0.08 0.04 0.06 -0.04 3.23 3.36 1i8aA1 TRP 167 HB3 0.04 -0.19 0.26 -0.04 3.23 3.29 1i8aA1 TRP 167 HD1 0.07 0.25 0.16 -0.04 7.22 7.66 1i8aA1 TRP 167 HE1 0.08 0.01 -0.00 -0.04 10.20 10.24 1i8aA1 TRP 167 HE3 0.11 -0.12 -0.01 -0.04 7.59 7.53 1i8aA1 TRP 167 HZ2 0.09 0.06 -0.46 -0.04 7.44 7.10 1i8aA1 TRP 167 HZ3 0.28 0.10 -0.21 -0.04 7.13 7.26 1i8aA1 TRP 167 HH2 0.14 0.22 -0.29 -0.04 7.19 7.22 1i8aA1 SER 168 H 0.10 -0.08 0.20 -0.55 8.46 8.14 1i8aA1 SER 168 HA -0.42 0.29 0.98 -0.75 4.49 4.60 1i8aA1 SER 168 HB2 -0.28 0.19 0.00 -0.04 3.95 3.82 1i8aA1 SER 168 HB3 -0.73 -0.03 0.05 -0.04 3.93 3.17 1i8aA1 ASP 169 H -0.00 -0.07 -0.06 -0.55 8.40 7.72 1i8aA1 ASP 169 HA -0.05 0.43 1.11 -0.75 4.63 5.37 1i8aA1 ASP 169 HB2 -0.02 0.33 -0.15 -0.04 2.71 2.83 1i8aA1 ASP 169 HB3 -0.02 -0.12 0.07 -0.04 2.70 2.59 1i8aA1 PRO 170 HA 0.01 0.16 0.21 -0.51 4.44 4.32 1i8aA1 PRO 170 HB2 -0.00 0.18 0.11 -0.04 2.28 2.53 1i8aA1 PRO 170 HB3 -0.01 -0.07 -0.08 -0.04 2.02 1.82 1i8aA1 PRO 170 HG2 -0.02 0.03 -0.11 -0.04 2.03 1.89 1i8aA1 PRO 170 HG3 -0.03 0.06 0.00 -0.04 2.03 2.02 1i8aA1 PRO 170 HD2 -0.04 0.11 0.18 -0.04 3.68 3.89 1i8aA1 PRO 170 HD3 -0.05 0.25 -0.04 -0.04 3.65 3.77 1i8aA1 THR 171 H -0.00 -0.07 -0.37 -0.55 8.28 7.29 1i8aA1 THR 171 HA 0.02 0.39 1.04 -0.75 4.39 5.08 1i8aA1 THR 171 HB 0.00 0.06 0.06 -0.04 4.32 4.40 1i8aA1 THR 171 HG23 -0.02 0.03 -0.16 -0.04 1.22 1.04 1i8aA1 ASN 172 H 0.04 0.11 -0.16 -0.55 8.53 7.97 1i8aA1 ASN 172 HA 0.12 -0.05 0.23 -0.75 4.76 4.30 1i8aA1 ASN 172 HB2 0.09 0.01 -0.17 -0.04 2.88 2.76 1i8aA1 ASN 172 HB3 0.11 0.24 -0.01 -0.04 2.79 3.09 1i8aA1 ASN 172 HD21 -0.04 -0.02 -0.04 -0.04 7.03 6.89 1i8aA1 ASN 172 HD22 0.07 0.07 -0.02 -0.04 7.74 7.82 1i8aA1 ASN 173 H 0.01 0.02 -0.20 -0.55 8.53 7.81 1i8aA1 ASN 173 HA -0.12 0.28 0.82 -0.75 4.76 4.98 1i8aA1 ASN 173 HB2 -0.09 -0.01 -0.11 -0.04 2.88 2.62 1i8aA1 ASN 173 HB3 -0.22 -0.01 0.03 -0.04 2.79 2.55 1i8aA1 ASN 173 HD21 -0.00 0.05 -0.09 -0.04 7.03 6.94 1i8aA1 ASN 173 HD22 -0.03 -0.09 -0.16 -0.04 7.74 7.41 1i8aA1 SER 174 H -0.04 0.05 -0.10 -0.55 8.46 7.82 1i8aA1 SER 174 HA -0.09 0.21 0.20 -0.75 4.49 4.05 1i8aA1 SER 174 HB2 -0.57 -0.02 -0.10 -0.04 3.95 3.22 1i8aA1 SER 174 HB3 -1.70 0.06 -0.20 -0.04 3.93 2.05 1i8aA1 TRP 175 H 0.33 0.09 -0.51 -0.55 7.97 7.32 1i8aA1 TRP 175 HA 0.42 0.08 0.26 -0.75 4.62 4.63 1i8aA1 TRP 175 HB2 -0.05 -0.00 0.02 -0.04 3.23 3.15 1i8aA1 TRP 175 HB3 0.09 -0.02 -0.07 -0.04 3.23 3.19 1i8aA1 TRP 175 HD1 -0.05 -0.13 -0.30 -0.04 7.22 6.70 1i8aA1 TRP 175 HE1 -0.08 0.25 0.07 -0.04 10.20 10.40 1i8aA1 TRP 175 HE3 -0.18 -0.05 -0.14 -0.04 7.59 7.18 1i8aA1 TRP 175 HZ2 -0.09 0.03 -0.04 -0.04 7.44 7.30 1i8aA1 TRP 175 HZ3 -0.13 -0.01 -0.05 -0.04 7.13 6.89 1i8aA1 TRP 175 HH2 -0.09 0.00 -0.04 -0.04 7.19 7.02 1i8aA1 ARG 176 H -0.52 0.33 -0.58 -0.55 8.46 7.13 1i8aA1 ARG 176 HA -0.41 0.12 0.70 -0.75 4.34 3.98 1i8aA1 ARG 176 HB2 -0.61 -0.01 0.10 -0.04 1.90 1.34 1i8aA1 ARG 176 HB3 -1.56 -0.00 -0.21 -0.04 1.80 -0.01 1i8aA1 ARG 176 HG2 -2.07 -0.10 -0.10 -0.04 1.67 -0.64 1i8aA1 ARG 176 HG3 -0.70 0.11 -0.19 -0.04 1.67 0.85 1i8aA1 ARG 176 HD2 -0.53 0.01 -0.04 -0.04 3.22 2.62 1i8aA1 ARG 176 HD3 -1.39 -0.03 -0.06 -0.04 3.22 1.70 1i8aA1 ASP 177 H -0.21 0.25 -0.04 -0.55 8.40 7.85 1i8aA1 ASP 177 HA -0.19 0.27 0.64 -0.75 4.63 4.59 1i8aA1 ASP 177 HB2 -0.24 0.06 -0.16 -0.04 2.71 2.32 1i8aA1 ASP 177 HB3 -0.24 -0.09 -0.00 -0.04 2.70 2.34 1i8aA1 PRO 178 HA -2.40 0.04 0.28 -0.51 4.44 1.85 1i8aA1 PRO 178 HB2 -0.43 0.02 -0.06 -0.04 2.28 1.77 1i8aA1 PRO 178 HB3 -0.58 -0.08 -0.00 -0.04 2.02 1.32 1i8aA1 PRO 178 HG2 -0.42 0.04 -0.18 -0.04 2.03 1.42 1i8aA1 PRO 178 HG3 -0.80 0.04 -0.22 -0.04 2.03 1.02 1i8aA1 PRO 178 HD2 -0.28 0.18 -0.33 -0.04 3.68 3.21 1i8aA1 PRO 178 HD3 -0.08 0.16 -0.64 -0.04 3.65 3.05 1i8aA1 SER 179 H -0.34 0.25 -0.49 -0.55 8.46 7.34 1i8aA1 SER 179 HA -0.19 0.07 0.34 -0.75 4.49 3.95 1i8aA1 SER 179 HB2 -0.12 0.03 0.04 -0.04 3.95 3.85 1i8aA1 SER 179 HB3 -0.17 0.12 -0.23 -0.04 3.93 3.62 1i8aA1 LYS 180 H -0.36 0.38 -0.56 -0.55 8.42 7.31 1i8aA1 LYS 180 HA -0.10 0.19 0.57 -0.75 4.32 4.23 1i8aA1 LYS 180 HB2 -0.14 0.05 -0.12 -0.04 1.87 1.62 1i8aA1 LYS 180 HB3 -0.07 -0.15 -0.01 -0.04 1.79 1.53 1i8aA1 LYS 180 HG2 -0.17 0.02 -0.16 -0.04 1.46 1.12 1i8aA1 LYS 180 HG3 -0.12 -0.19 -0.16 -0.04 1.46 0.95 1i8aA1 LYS 180 HD2 -0.07 -0.09 -0.03 -0.04 1.69 1.46 1i8aA1 LYS 180 HD3 -0.09 0.17 -0.15 -0.04 1.68 1.56 1i8aA1 LYS 180 HE2 -0.07 0.04 -0.07 -0.04 2.99 2.85 1i8aA1 LYS 180 HE3 -0.10 0.02 -0.12 -0.04 2.99 2.75 1i8aA1 PHE 181 H -0.20 0.43 -0.35 -0.55 8.34 7.68 1i8aA1 PHE 181 HA -0.04 -0.09 0.43 -0.75 4.62 4.17 1i8aA1 PHE 181 HB2 0.02 0.09 -0.03 -0.04 3.15 3.19 1i8aA1 PHE 181 HB3 0.11 -0.06 -0.13 -0.04 3.06 2.94 1i8aA1 PHE 181 HD2 -0.08 -0.06 -0.35 -0.04 7.28 6.75 1i8aA1 PHE 181 HE2 -0.29 -0.03 -0.25 -0.04 7.38 6.76 1i8aA1 PHE 181 HZ 0.05 0.10 -0.22 -0.04 7.32 7.21 1i8aA1 GLY 182 H 0.29 0.40 0.28 -0.55 8.43 8.85 1i8aA1 GLY 182 HA2 -0.06 0.26 0.76 -0.51 4.01 4.47 1i8aA1 GLY 182 HA3 -0.31 -0.01 0.39 -0.51 4.01 3.57 1i8aA1 ASN 183 H 0.19 0.82 0.41 -0.55 8.53 9.40 1i8aA1 ASN 183 HA 0.23 0.24 1.08 -0.75 4.76 5.55 1i8aA1 ASN 183 HB2 0.13 -0.01 0.17 -0.04 2.88 3.13 1i8aA1 ASN 183 HB3 0.11 -0.04 -0.04 -0.04 2.79 2.78 1i8aA1 ASN 183 HD21 0.03 0.00 -0.05 -0.04 7.03 6.97 1i8aA1 ASN 183 HD22 0.05 -0.03 -0.03 -0.04 7.74 7.69 1i8aA1 LEU 184 H 0.18 0.77 0.26 -0.55 8.37 9.03 1i8aA1 LEU 184 HA 0.10 0.18 0.89 -0.75 4.35 4.77 1i8aA1 LEU 184 HB2 0.02 -0.03 -0.24 -0.04 1.64 1.35 1i8aA1 LEU 184 HB3 0.04 -0.01 -0.02 -0.04 1.64 1.60 1i8aA1 LEU 184 HG -0.12 0.03 -0.49 -0.04 1.64 1.02 1i8aA1 LEU 184 HD13 -0.28 0.00 -0.42 -0.04 0.93 0.19 1i8aA1 LEU 184 HD23 -0.51 -0.01 -0.22 -0.04 0.89 0.11 1i8aA1 ARG 185 H 0.03 0.67 0.34 -0.55 8.46 8.95 1i8aA1 ARG 185 HA -0.07 0.23 0.83 -0.75 4.34 4.57 1i8aA1 LEU 186 H -0.27 0.85 0.28 -0.55 8.37 8.69 1i8aA1 LEU 186 HA -0.32 0.17 0.72 -0.75 4.35 4.17 1i8aA1 LEU 186 HB2 -1.01 -0.03 0.20 -0.04 1.64 0.76 1i8aA1 LEU 186 HB3 -2.72 0.01 -0.06 -0.04 1.64 -1.17 1i8aA1 LEU 186 HG -0.39 0.11 -0.03 -0.04 1.64 1.29 1i8aA1 LEU 186 HD13 -0.68 -0.02 -0.09 -0.04 0.93 0.10 1i8aA1 LEU 186 HD23 -0.20 -0.01 -0.21 -0.04 0.89 0.42 1i8aA1 ILE 187 H 0.25 0.56 0.31 -0.55 8.25 8.82 1i8aA1 ILE 187 HA 0.18 0.01 1.02 -0.75 4.18 4.63 1i8aA1 ILE 187 HB 0.13 -0.07 0.05 -0.04 1.89 1.96 1i8aA1 ILE 187 HG12 0.17 0.08 -0.03 -0.04 1.49 1.67 1i8aA1 ILE 187 HG13 0.21 -0.04 -0.15 -0.04 1.21 1.19 1i8aA1 ILE 187 HG23 0.06 0.02 -0.14 -0.04 0.93 0.83 1i8aA1 ILE 187 HD13 0.09 0.00 -0.07 -0.04 0.88 0.86 1i8aA1 LYS 188 H 0.19 0.13 0.11 -0.55 8.42 8.30 1i8aA1 LYS 188 HA 0.20 0.12 0.32 -0.75 4.32 4.21