============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 10 1.000 -15.061 -3.705 1.686 -99.200 -91.000 PHE 21 1.000 -27.829 -2.739 8.228 -99.200 -91.000 TYR 28 0.840 -25.265 -11.432 8.218 -99.200 -91.000 TYR 29 0.840 -23.684 -3.468 11.369 -99.200 -91.000 TYR 33 0.840 -19.873 -5.377 15.962 -99.200 -91.000 TRP 34 1.040 -17.416 -10.634 13.249 -99.200 -91.000 TRP6 34 1.020 -16.145 -12.082 11.814 -99.200 -91.000 PHE 36 1.000 -21.787 -6.393 7.634 -99.200 -91.000 TYR 41 0.840 -8.387 6.660 0.450 -99.200 -91.000 TYR 42 0.840 -15.562 8.107 -3.722 -99.200 -91.000 PHE 71 1.000 -18.225 -5.659 -2.546 -99.200 -91.000 HIS 81 0.900 -21.403 -10.541 4.704 -99.200 -91.000 TRP 86 1.040 -23.997 -4.807 -2.426 -99.200 -91.000 TRP6 86 1.020 -22.132 -3.455 -3.107 -99.200 -91.000 HIS 97 0.900 -21.129 16.109 5.279 -99.200 -91.000 PHE 100 1.000 -16.687 20.446 -4.753 -99.200 -91.000 TRP 101 1.040 -21.637 18.879 -3.215 -99.200 -91.000 TRP6 101 1.020 -22.318 16.966 -1.941 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i17A2 ARG 1 HA 0.00 -0.04 0.20 -0.75 4.34 3.75 1i17A2 ARG 1 HB2 0.00 -0.01 0.06 -0.04 1.90 1.91 1i17A2 ARG 1 HB3 0.00 -0.07 0.11 -0.04 1.80 1.81 1i17A2 ARG 1 HG2 0.01 0.01 -0.17 -0.04 1.67 1.48 1i17A2 ARG 1 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.60 1i17A2 ARG 1 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.16 1i17A2 ARG 1 HD3 0.01 -0.00 0.00 -0.04 3.22 3.18 1i17A2 VAL 2 H 0.00 0.13 0.09 -0.55 8.24 7.91 1i17A2 VAL 2 HA 0.01 0.10 0.79 -0.75 4.13 4.27 1i17A2 VAL 2 HB 0.01 -0.04 -0.02 -0.04 2.12 2.03 1i17A2 VAL 2 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 1i17A2 VAL 2 HG23 0.02 0.04 0.02 -0.04 0.95 0.99 1i17A2 ALA 3 H -0.00 0.11 0.09 -0.55 8.40 8.05 1i17A2 ALA 3 HA -0.02 0.10 0.55 -0.75 4.34 4.22 1i17A2 ALA 3 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 1i17A2 GLU 4 H -0.03 0.13 0.14 -0.55 8.60 8.30 1i17A2 GLU 4 HA -0.02 0.15 0.55 -0.75 4.29 4.22 1i17A2 GLU 4 HB2 -0.03 -0.03 0.12 -0.04 2.09 2.11 1i17A2 GLU 4 HB3 -0.02 0.04 0.09 -0.04 1.99 2.06 1i17A2 GLU 4 HG2 -0.02 -0.01 0.09 -0.04 2.34 2.37 1i17A2 GLU 4 HG3 -0.02 0.00 0.06 -0.04 2.34 2.35 1i17A2 ASN 5 H -0.07 -0.02 -0.23 -0.55 8.53 7.67 1i17A2 ASN 5 HA -0.12 0.16 0.55 -0.75 4.76 4.61 1i17A2 ASN 5 HB2 -0.15 -0.01 0.07 -0.04 2.88 2.75 1i17A2 ASN 5 HB3 -0.22 -0.04 0.11 -0.04 2.79 2.60 1i17A2 ASN 5 HD21 -0.18 0.05 -0.01 -0.04 7.03 6.85 1i17A2 ASN 5 HD22 -0.44 -0.03 -0.05 -0.04 7.74 7.17 1i17A2 ARG 6 H -0.01 0.52 -0.47 -0.55 8.46 7.95 1i17A2 ARG 6 HA 0.10 0.07 0.59 -0.75 4.34 4.34 1i17A2 ARG 6 HB2 0.08 -0.01 0.06 -0.04 1.90 1.98 1i17A2 ARG 6 HB3 0.04 0.10 -0.00 -0.04 1.80 1.89 1i17A2 ARG 6 HG2 0.03 -0.01 0.02 -0.04 1.67 1.68 1i17A2 ARG 6 HG3 0.04 0.04 0.08 -0.04 1.67 1.79 1i17A2 ARG 6 HD2 0.05 -0.04 -0.07 -0.04 3.22 3.12 1i17A2 ARG 6 HD3 0.11 0.18 -0.41 -0.04 3.22 3.06 1i17A2 PRO 7 HA 0.25 0.01 0.28 -0.51 4.44 4.47 1i17A2 PRO 7 HB2 0.16 0.05 0.11 -0.04 2.28 2.56 1i17A2 PRO 7 HB3 -0.01 -0.15 0.11 -0.04 2.02 1.93 1i17A2 PRO 7 HG2 0.04 0.06 0.09 -0.04 2.03 2.17 1i17A2 PRO 7 HG3 0.04 0.01 0.06 -0.04 2.03 2.09 1i17A2 PRO 7 HD2 0.12 0.11 0.18 -0.04 3.68 4.04 1i17A2 PRO 7 HD3 0.19 0.14 0.18 -0.04 3.65 4.12 1i17A2 GLY 8 H 0.32 0.66 0.37 -0.55 8.43 9.23 1i17A2 GLY 8 HA2 0.20 -0.06 0.21 -0.51 4.01 3.86 1i17A2 GLY 8 HA3 0.18 0.22 0.27 -0.51 4.01 4.16 1i17A2 ALA 9 H 0.25 0.41 0.03 -0.55 8.40 8.54 1i17A2 ALA 9 HA 0.03 -0.02 0.32 -0.75 4.34 3.92 1i17A2 ALA 9 HB3 0.08 0.02 0.11 -0.04 1.41 1.58 1i17A2 PHE 10 H 0.07 0.09 0.20 -0.55 8.34 8.14 1i17A2 PHE 10 HA 0.06 0.11 0.58 -0.75 4.62 4.61 1i17A2 PHE 10 HB2 -0.02 -0.04 0.11 -0.04 3.15 3.17 1i17A2 PHE 10 HB3 -0.00 -0.02 -0.06 -0.04 3.06 2.94 1i17A2 PHE 10 HD2 -0.04 0.03 0.04 -0.04 7.28 7.27 1i17A2 PHE 10 HE2 -0.16 -0.02 0.01 -0.04 7.38 7.17 1i17A2 PHE 10 HZ -0.67 -0.03 -0.02 -0.04 7.32 6.56 1i17A2 ILE 11 H 0.13 0.64 0.22 -0.55 8.25 8.70 1i17A2 ILE 11 HA 0.10 0.13 0.73 -0.75 4.18 4.39 1i17A2 ILE 11 HB 0.10 -0.13 -0.08 -0.04 1.89 1.73 1i17A2 ILE 11 HG12 0.12 0.06 -0.16 -0.04 1.49 1.48 1i17A2 ILE 11 HG13 0.18 0.05 -0.48 -0.04 1.21 0.91 1i17A2 ILE 11 HG23 0.07 -0.01 -0.17 -0.04 0.93 0.78 1i17A2 ILE 11 HD13 0.16 -0.02 -0.26 -0.04 0.88 0.71 1i17A2 LYS 12 H 0.08 0.27 -0.01 -0.55 8.42 8.21 1i17A2 LYS 12 HA 0.05 -0.01 0.92 -0.75 4.32 4.52 1i17A2 LYS 12 HB2 0.07 -0.01 0.12 -0.04 1.87 2.01 1i17A2 LYS 12 HB3 0.06 0.12 0.00 -0.04 1.79 1.94 1i17A2 LYS 12 HG2 -0.04 0.07 -0.26 -0.04 1.46 1.19 1i17A2 LYS 12 HG3 0.07 -0.09 -0.19 -0.04 1.46 1.21 1i17A2 LYS 12 HD2 0.05 -0.07 -0.04 -0.04 1.69 1.60 1i17A2 LYS 12 HD3 -0.01 0.20 -0.13 -0.04 1.68 1.70 1i17A2 LYS 12 HE2 -0.15 -0.03 -0.11 -0.04 2.99 2.66 1i17A2 LYS 12 HE3 0.19 -0.10 -0.05 -0.04 2.99 3.00 1i17A2 GLN 13 H 0.07 0.02 0.15 -0.55 8.47 8.17 1i17A2 GLN 13 HA 0.06 0.19 0.73 -0.75 4.36 4.59 1i17A2 GLN 13 HB2 0.06 -0.06 0.01 -0.04 2.15 2.12 1i17A2 GLN 13 HB3 0.05 0.06 -0.08 -0.04 2.02 2.01 1i17A2 GLN 13 HG2 0.05 0.06 -0.10 -0.04 2.40 2.37 1i17A2 GLN 13 HG3 0.06 -0.09 -0.39 -0.04 2.39 1.92 1i17A2 GLN 13 HE21 0.05 -0.03 -0.12 -0.04 6.97 6.82 1i17A2 GLN 13 HE22 0.04 0.03 -0.10 -0.04 7.69 7.62 1i17A2 GLY 14 H 0.10 -0.10 0.15 -0.55 8.43 8.04 1i17A2 GLY 14 HA2 0.20 0.06 0.27 -0.51 4.01 4.02 1i17A2 GLY 14 HA3 0.13 0.19 0.74 -0.51 4.01 4.56 1i17A2 ARG 15 H 0.15 0.09 0.06 -0.55 8.46 8.21 1i17A2 ARG 15 HA 0.03 0.15 0.75 -0.75 4.34 4.52 1i17A2 ARG 15 HB2 0.05 0.04 -0.24 -0.04 1.90 1.71 1i17A2 ARG 15 HB3 0.06 -0.08 0.08 -0.04 1.80 1.82 1i17A2 ARG 15 HG2 0.01 0.04 -0.21 -0.04 1.67 1.47 1i17A2 ARG 15 HG3 0.01 0.04 -0.06 -0.04 1.67 1.62 1i17A2 ARG 15 HD2 0.01 0.02 -0.07 -0.04 3.22 3.14 1i17A2 ARG 15 HD3 0.02 -0.00 -0.08 -0.04 3.22 3.12 1i17A2 LYS 16 H -0.23 0.16 0.07 -0.55 8.42 7.87 1i17A2 LYS 16 HA -0.35 -0.01 0.48 -0.75 4.32 3.68 1i17A2 LYS 16 HB2 -1.66 -0.01 0.09 -0.04 1.87 0.25 1i17A2 LYS 16 HB3 -0.41 -0.00 0.10 -0.04 1.79 1.44 1i17A2 LYS 16 HG2 -0.13 0.27 -0.06 -0.04 1.46 1.49 1i17A2 LYS 16 HG3 -0.77 -0.05 0.04 -0.04 1.46 0.63 1i17A2 LYS 16 HD2 -0.36 0.03 0.05 -0.04 1.69 1.36 1i17A2 LYS 16 HD3 -0.21 -0.03 -0.01 -0.04 1.68 1.39 1i17A2 LYS 16 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 1i17A2 LYS 16 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.95 1i17A2 LEU 17 H 0.25 0.07 0.18 -0.55 8.37 8.32 1i17A2 LEU 17 HA -0.01 0.17 0.66 -0.75 4.35 4.41 1i17A2 LEU 17 HB2 -0.10 -0.05 0.01 -0.04 1.64 1.46 1i17A2 LEU 17 HB3 -0.08 -0.05 0.07 -0.04 1.64 1.53 1i17A2 LEU 17 HG 0.10 0.07 0.04 -0.04 1.64 1.80 1i17A2 LEU 17 HD13 -0.03 0.03 0.02 -0.04 0.93 0.92 1i17A2 LEU 17 HD23 -0.00 0.03 -0.06 -0.04 0.89 0.82 1i17A2 ASP 18 H -0.07 0.22 0.04 -0.55 8.40 8.04 1i17A2 ASP 18 HA -0.03 0.11 0.73 -0.75 4.63 4.68 1i17A2 ASP 18 HB2 -0.03 0.07 -0.08 -0.04 2.71 2.64 1i17A2 ASP 18 HB3 -0.05 0.01 0.13 -0.04 2.70 2.75 1i17A2 ILE 19 H -0.17 0.27 0.03 -0.55 8.25 7.83 1i17A2 ILE 19 HA -0.30 0.15 0.70 -0.75 4.18 3.98 1i17A2 ILE 19 HB -0.97 -0.03 -0.03 -0.04 1.89 0.83 1i17A2 ILE 19 HG12 -0.30 0.08 -0.08 -0.04 1.49 1.15 1i17A2 ILE 19 HG13 -0.28 -0.09 -0.53 -0.04 1.21 0.26 1i17A2 ILE 19 HG23 -1.06 -0.01 -0.27 -0.04 0.93 -0.45 1i17A2 ILE 19 HD13 -0.31 0.02 -0.08 -0.04 0.88 0.47 1i17A2 ASP 20 H -0.24 0.25 0.02 -0.55 8.40 7.88 1i17A2 ASP 20 HA -0.06 0.06 0.78 -0.75 4.63 4.65 1i17A2 ASP 20 HB2 -0.06 0.04 0.03 -0.04 2.71 2.69 1i17A2 ASP 20 HB3 -0.09 0.06 0.16 -0.04 2.70 2.80 1i17A2 PHE 21 H -0.00 0.29 -0.05 -0.55 8.34 8.03 1i17A2 PHE 21 HA -0.01 0.14 0.46 -0.75 4.62 4.46 1i17A2 PHE 21 HB2 0.02 -0.11 -0.05 -0.04 3.15 2.96 1i17A2 PHE 21 HB3 0.03 0.00 -0.04 -0.04 3.06 3.01 1i17A2 PHE 21 HD2 -0.03 0.01 -0.01 -0.04 7.28 7.21 1i17A2 PHE 21 HE2 -0.39 0.04 0.00 -0.04 7.38 7.00 1i17A2 PHE 21 HZ -0.87 0.04 -0.06 -0.04 7.32 6.39 1i17A2 GLY 22 H 0.17 0.04 -0.08 -0.55 8.43 8.01 1i17A2 GLY 22 HA2 0.07 0.10 0.29 -0.51 4.01 3.96 1i17A2 GLY 22 HA3 0.09 0.20 0.52 -0.51 4.01 4.31 1i17A2 ALA 23 H 0.06 0.25 0.12 -0.55 8.40 8.27 1i17A2 ALA 23 HA 0.06 0.10 0.26 -0.75 4.34 4.01 1i17A2 ALA 23 HB3 0.04 0.05 0.12 -0.04 1.41 1.58 1i17A2 GLU 24 H 0.06 0.12 -0.06 -0.55 8.60 8.17 1i17A2 GLU 24 HA 0.06 0.12 0.45 -0.75 4.29 4.17 1i17A2 GLU 24 HB2 0.04 0.03 0.10 -0.04 2.09 2.22 1i17A2 GLU 24 HB3 0.04 0.01 0.03 -0.04 1.99 2.03 1i17A2 GLU 24 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 1i17A2 GLU 24 HG3 0.04 -0.02 -0.03 -0.04 2.34 2.29 1i17A2 GLY 25 H 0.08 0.13 -0.25 -0.55 8.43 7.85 1i17A2 GLY 25 HA2 0.02 0.07 0.45 -0.51 4.01 4.04 1i17A2 GLY 25 HA3 0.06 0.07 0.22 -0.51 4.01 3.85 1i17A2 ASN 26 H 0.16 0.67 -0.06 -0.55 8.53 8.75 1i17A2 ASN 26 HA 0.31 0.06 0.50 -0.75 4.76 4.88 1i17A2 ASN 26 HB2 0.12 0.14 0.07 -0.04 2.88 3.17 1i17A2 ASN 26 HB3 0.13 0.05 0.02 -0.04 2.79 2.95 1i17A2 ASN 26 HD21 0.07 0.08 -0.10 -0.04 7.03 7.04 1i17A2 ASN 26 HD22 0.07 -0.05 -0.06 -0.04 7.74 7.65 1i17A2 ARG 27 H 0.10 0.39 -0.18 -0.55 8.46 8.22 1i17A2 ARG 27 HA 0.07 0.04 0.43 -0.75 4.34 4.12 1i17A2 ARG 27 HB2 0.08 0.08 0.22 -0.04 1.90 2.24 1i17A2 ARG 27 HB3 0.07 -0.00 0.01 -0.04 1.80 1.83 1i17A2 ARG 27 HG2 0.05 -0.00 0.04 -0.04 1.67 1.71 1i17A2 ARG 27 HG3 0.06 -0.01 0.07 -0.04 1.67 1.75 1i17A2 ARG 27 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 1i17A2 ARG 27 HD3 0.05 0.00 -0.16 -0.04 3.22 3.07 1i17A2 TYR 28 H 0.16 0.48 -0.13 -0.55 8.29 8.25 1i17A2 TYR 28 HA -0.01 0.03 0.37 -0.75 4.56 4.19 1i17A2 TYR 28 HB2 -0.01 0.05 0.12 -0.04 3.06 3.17 1i17A2 TYR 28 HB3 -0.05 0.05 0.17 -0.04 2.98 3.10 1i17A2 TYR 28 HD2 0.03 0.03 -0.10 -0.04 7.15 7.07 1i17A2 TYR 28 HE2 -0.27 0.04 -0.06 -0.04 6.85 6.52 1i17A2 TYR 29 H 0.05 0.66 -0.03 -0.55 8.29 8.43 1i17A2 TYR 29 HA -0.40 -0.01 0.37 -0.75 4.56 3.76 1i17A2 TYR 29 HB2 -0.81 -0.01 0.10 -0.04 3.06 2.30 1i17A2 TYR 29 HB3 -0.16 0.06 0.18 -0.04 2.98 3.02 1i17A2 TYR 29 HD2 -0.84 0.03 -0.07 -0.04 7.15 6.22 1i17A2 TYR 29 HE2 -0.34 0.11 -0.01 -0.04 6.85 6.57 1i17A2 ALA 30 H 0.10 0.60 -0.05 -0.55 8.40 8.50 1i17A2 ALA 30 HA 0.05 -0.01 0.40 -0.75 4.34 4.03 1i17A2 ALA 30 HB3 0.07 0.01 0.12 -0.04 1.41 1.57 1i17A2 ALA 31 H -0.06 0.42 -0.28 -0.55 8.40 7.93 1i17A2 ALA 31 HA -0.01 0.05 0.62 -0.75 4.34 4.26 1i17A2 ALA 31 HB3 -0.07 -0.00 0.10 -0.04 1.41 1.40 1i17A2 ASN 32 H -0.29 0.43 -0.05 -0.55 8.53 8.08 1i17A2 ASN 32 HA -0.20 0.14 0.79 -0.75 4.76 4.72 1i17A2 ASN 32 HB2 -0.76 0.07 0.01 -0.04 2.88 2.16 1i17A2 ASN 32 HB3 -0.68 -0.09 0.12 -0.04 2.79 2.10 1i17A2 ASN 32 HD21 -0.88 0.40 0.08 -0.04 7.03 6.59 1i17A2 ASN 32 HD22 -0.36 -0.06 -0.06 -0.04 7.74 7.22 1i17A2 TYR 33 H -0.33 0.55 0.08 -0.55 8.29 8.04 1i17A2 TYR 33 HA -0.70 -0.01 0.29 -0.75 4.56 3.38 1i17A2 TYR 33 HB2 -0.59 -0.04 0.02 -0.04 3.06 2.40 1i17A2 TYR 33 HB3 -1.40 0.13 0.09 -0.04 2.98 1.75 1i17A2 TYR 33 HD2 -0.16 0.08 -0.20 -0.04 7.15 6.84 1i17A2 TYR 33 HE2 -0.00 0.07 -0.08 -0.04 6.85 6.80 1i17A2 TRP 34 H -0.47 0.13 -0.40 -0.55 7.97 6.68 1i17A2 TRP 34 HA -0.07 -0.02 0.36 -0.75 4.62 4.14 1i17A2 TRP 34 HB2 -0.15 0.02 0.01 -0.04 3.23 3.07 1i17A2 TRP 34 HB3 -0.40 -0.01 0.03 -0.04 3.23 2.81 1i17A2 TRP 34 HD1 -0.51 0.01 -0.09 -0.04 7.22 6.59 1i17A2 TRP 34 HE1 -0.23 0.11 0.11 -0.04 10.20 10.16 1i17A2 TRP 34 HE3 -0.08 0.01 -0.24 -0.04 7.59 7.24 1i17A2 TRP 34 HZ2 -0.12 -0.01 0.01 -0.04 7.44 7.27 1i17A2 TRP 34 HZ3 -0.06 -0.01 -0.06 -0.04 7.13 6.97 1i17A2 TRP 34 HH2 -0.06 -0.02 -0.02 -0.04 7.19 7.04 1i17A2 GLN 35 H -1.09 0.47 -0.19 -0.55 8.47 7.11 1i17A2 GLN 35 HA -0.50 0.03 0.49 -0.75 4.36 3.63 1i17A2 GLN 35 HB2 -0.77 0.03 0.01 -0.04 2.15 1.39 1i17A2 GLN 35 HB3 -0.54 -0.05 -0.00 -0.04 2.02 1.38 1i17A2 GLN 35 HG2 -2.08 -0.02 0.01 -0.04 2.40 0.27 1i17A2 GLN 35 HG3 -2.46 0.06 0.08 -0.04 2.39 0.04 1i17A2 GLN 35 HE21 -0.87 0.07 0.00 -0.04 6.97 6.14 1i17A2 GLN 35 HE22 -0.56 -0.08 -0.02 -0.04 7.69 6.99 1i17A2 PHE 36 H 0.14 0.25 -0.24 -0.55 8.34 7.94 1i17A2 PHE 36 HA -0.21 0.04 0.32 -0.75 4.62 4.02 1i17A2 PHE 36 HB2 0.05 0.11 0.02 -0.04 3.15 3.29 1i17A2 PHE 36 HB3 0.01 0.06 -0.09 -0.04 3.06 3.00 1i17A2 PHE 36 HD2 -0.14 0.07 -0.06 -0.04 7.28 7.12 1i17A2 PHE 36 HE2 -0.16 -0.04 -0.27 -0.04 7.38 6.86 1i17A2 PHE 36 HZ 0.24 -0.08 -0.13 -0.04 7.32 7.32 1i17A2 PRO 37 HA -0.13 0.05 0.52 -0.51 4.44 4.37 1i17A2 PRO 37 HB2 -0.19 0.21 0.12 -0.04 2.28 2.38 1i17A2 PRO 37 HB3 -0.87 -0.06 0.12 -0.04 2.02 1.17 1i17A2 PRO 37 HG2 -0.27 0.02 0.09 -0.04 2.03 1.83 1i17A2 PRO 37 HG3 -1.34 0.03 0.08 -0.04 2.03 0.76 1i17A2 PRO 37 HD2 -0.16 0.03 0.16 -0.04 3.68 3.66 1i17A2 PRO 37 HD3 -0.89 0.15 0.16 -0.04 3.65 3.03 1i17A2 ASP 38 H 0.04 0.16 0.36 -0.55 8.40 8.41 1i17A2 ASP 38 HA 0.08 0.07 0.55 -0.75 4.63 4.58 1i17A2 ASP 38 HB2 0.07 0.07 0.16 -0.04 2.71 2.97 1i17A2 ASP 38 HB3 0.11 0.02 0.18 -0.04 2.70 2.97 1i17A2 GLY 39 H 0.05 0.46 0.07 -0.55 8.43 8.46 1i17A2 GLY 39 HA2 0.05 0.18 0.64 -0.51 4.01 4.36 1i17A2 GLY 39 HA3 0.06 -0.03 0.26 -0.51 4.01 3.79 1i17A2 ILE 40 H 0.08 0.24 0.04 -0.55 8.25 8.06 1i17A2 ILE 40 HA 0.20 0.17 0.64 -0.75 4.18 4.44 1i17A2 ILE 40 HB 0.10 -0.05 -0.07 -0.04 1.89 1.84 1i17A2 ILE 40 HG12 0.22 0.04 -0.06 -0.04 1.49 1.65 1i17A2 ILE 40 HG13 0.08 -0.03 -0.59 -0.04 1.21 0.64 1i17A2 ILE 40 HG23 0.19 0.03 -0.39 -0.04 0.93 0.73 1i17A2 ILE 40 HD13 0.12 -0.00 -0.06 -0.04 0.88 0.89 1i17A2 TYR 41 H 0.28 0.76 0.05 -0.55 8.29 8.82 1i17A2 TYR 41 HA 0.08 0.04 0.61 -0.75 4.56 4.53 1i17A2 TYR 41 HB2 0.07 -0.01 0.00 -0.04 3.06 3.08 1i17A2 TYR 41 HB3 0.09 0.07 0.09 -0.04 2.98 3.19 1i17A2 TYR 41 HD2 0.05 -0.02 -0.28 -0.04 7.15 6.86 1i17A2 TYR 41 HE2 0.01 -0.04 -0.17 -0.04 6.85 6.61 1i17A2 TYR 42 H -0.30 0.31 0.19 -0.55 8.29 7.95 1i17A2 TYR 42 HA -0.18 -0.03 0.52 -0.75 4.56 4.11 1i17A2 TYR 42 HB2 0.00 0.10 -0.23 -0.04 3.06 2.90 1i17A2 TYR 42 HB3 -0.06 0.07 -0.12 -0.04 2.98 2.83 1i17A2 TYR 42 HD2 -0.00 -0.00 -0.12 -0.04 7.15 6.98 1i17A2 TYR 42 HE2 0.03 0.01 -0.14 -0.04 6.85 6.72 1i17A2 GLU 43 H -1.22 0.20 0.02 -0.55 8.60 7.05 1i17A2 GLU 43 HA -0.39 0.11 0.82 -0.75 4.29 4.07 1i17A2 GLU 43 HB2 -0.31 0.00 0.13 -0.04 2.09 1.88 1i17A2 GLU 43 HB3 -0.22 0.07 0.02 -0.04 1.99 1.82 1i17A2 GLU 43 HG2 -0.26 0.06 -0.07 -0.04 2.34 2.02 1i17A2 GLU 43 HG3 -0.47 -0.09 -0.36 -0.04 2.34 1.39 1i17A2 GLY 44 H -0.30 0.17 0.02 -0.55 8.43 7.78 1i17A2 GLY 44 HA2 -0.04 0.12 0.47 -0.51 4.01 4.05 1i17A2 GLY 44 HA3 0.04 0.06 0.25 -0.51 4.01 3.85 1i17A2 CYS 45 H -0.18 0.06 0.07 -0.55 8.50 7.91 1i17A2 CYS 45 HA -0.05 -0.02 0.40 -0.75 4.58 4.16 1i17A2 CYS 45 HB2 -0.16 0.04 0.13 -0.04 2.97 2.95 1i17A2 CYS 45 HB3 -0.17 0.02 -0.03 -0.04 2.97 2.74 1i17A2 SER 46 H 0.47 0.06 0.20 -0.55 8.46 8.64 1i17A2 SER 46 HA 0.11 0.15 0.62 -0.75 4.49 4.62 1i17A2 SER 46 HB2 0.05 -0.01 0.04 -0.04 3.95 3.98 1i17A2 SER 46 HB3 0.06 0.14 -0.07 -0.04 3.93 4.01 1i17A2 GLU 47 H 0.11 0.19 0.24 -0.55 8.60 8.60 1i17A2 GLU 47 HA -0.44 0.18 0.70 -0.75 4.29 3.97 1i17A2 GLU 47 HB2 -0.13 -0.03 0.10 -0.04 2.09 1.99 1i17A2 GLU 47 HB3 -0.08 0.16 -0.08 -0.04 1.99 1.95 1i17A2 GLU 47 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 1i17A2 GLU 47 HG3 -0.01 -0.17 -0.05 -0.04 2.34 2.07 1i17A2 ALA 48 H -0.49 0.22 0.13 -0.55 8.40 7.71 1i17A2 ALA 48 HA -0.23 0.09 0.21 -0.75 4.34 3.65 1i17A2 ALA 48 HB3 -0.12 0.03 0.07 -0.04 1.41 1.36 1i17A2 ASN 49 H -0.05 0.01 -0.42 -0.55 8.53 7.52 1i17A2 ASN 49 HA 0.03 0.08 0.45 -0.75 4.76 4.56 1i17A2 ASN 49 HB2 0.02 -0.01 -0.00 -0.04 2.88 2.84 1i17A2 ASN 49 HB3 0.02 0.02 0.01 -0.04 2.79 2.80 1i17A2 ASN 49 HD21 -0.02 -0.00 -0.01 -0.04 7.03 6.96 1i17A2 ASN 49 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.71 1i17A2 VAL 50 H 0.16 0.40 -0.16 -0.55 8.24 8.09 1i17A2 VAL 50 HA 0.16 -0.04 0.54 -0.75 4.13 4.03 1i17A2 VAL 50 HB 0.48 0.02 0.19 -0.04 2.12 2.76 1i17A2 VAL 50 HG13 0.31 0.04 -0.09 -0.04 0.97 1.19 1i17A2 VAL 50 HG23 0.17 0.00 0.10 -0.04 0.95 1.18 1i17A2 THR 51 H 0.08 0.08 0.25 -0.55 8.28 8.13 1i17A2 THR 51 HA -0.34 0.22 0.61 -0.75 4.39 4.13 1i17A2 THR 51 HB -0.24 -0.07 0.20 -0.04 4.32 4.17 1i17A2 THR 51 HG23 -0.07 0.08 0.08 -0.04 1.22 1.27 1i17A2 LYS 52 H -0.76 0.21 0.16 -0.55 8.42 7.48 1i17A2 LYS 52 HA 0.03 0.15 0.59 -0.75 4.32 4.34 1i17A2 LYS 52 HB2 -0.97 0.06 0.15 -0.04 1.87 1.07 1i17A2 LYS 52 HB3 -0.32 -0.04 0.15 -0.04 1.79 1.54 1i17A2 LYS 52 HG2 0.01 -0.03 -0.15 -0.04 1.46 1.25 1i17A2 LYS 52 HG3 0.25 0.07 0.04 -0.04 1.46 1.77 1i17A2 LYS 52 HD2 0.11 0.01 0.02 -0.04 1.69 1.79 1i17A2 LYS 52 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 1i17A2 LYS 52 HE2 0.07 -0.07 0.01 -0.04 2.99 2.95 1i17A2 LYS 52 HE3 0.18 0.23 0.04 -0.04 2.99 3.40 1i17A2 GLU 53 H -0.14 0.10 -0.03 -0.55 8.60 7.98 1i17A2 GLU 53 HA -0.02 0.11 0.38 -0.75 4.29 4.00 1i17A2 GLU 53 HB2 -0.05 -0.05 0.09 -0.04 2.09 2.03 1i17A2 GLU 53 HB3 -0.03 0.07 0.01 -0.04 1.99 2.00 1i17A2 GLU 53 HG2 -0.04 0.05 0.04 -0.04 2.34 2.35 1i17A2 GLU 53 HG3 -0.09 -0.05 0.09 -0.04 2.34 2.25 1i17A2 MET 54 H 0.00 -0.01 -0.32 -0.55 8.47 7.59 1i17A2 MET 54 HA 0.04 0.07 0.45 -0.75 4.52 4.32 1i17A2 MET 54 HB2 0.10 0.01 0.15 -0.04 2.15 2.38 1i17A2 MET 54 HB3 0.10 0.07 0.00 -0.04 2.03 2.16 1i17A2 MET 54 HG2 0.04 0.06 0.04 -0.04 2.63 2.73 1i17A2 MET 54 HG3 0.02 -0.07 0.07 -0.04 2.56 2.53 1i17A2 MET 54 HE3 0.07 0.01 -0.03 -0.04 2.10 2.11 1i17A2 LEU 55 H 0.19 0.57 -0.12 -0.55 8.37 8.46 1i17A2 LEU 55 HA 0.24 0.01 0.31 -0.75 4.35 4.16 1i17A2 LEU 55 HB2 0.46 0.07 0.06 -0.04 1.64 2.18 1i17A2 LEU 55 HB3 0.42 0.05 0.16 -0.04 1.64 2.23 1i17A2 LEU 55 HG 0.31 -0.09 0.01 -0.04 1.64 1.84 1i17A2 LEU 55 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.88 1i17A2 LEU 55 HD23 0.22 0.01 -0.13 -0.04 0.89 0.94 1i17A2 VAL 56 H 0.13 0.62 -0.03 -0.55 8.24 8.42 1i17A2 VAL 56 HA 0.02 0.08 0.28 -0.75 4.13 3.75 1i17A2 VAL 56 HB 0.04 0.01 0.05 -0.04 2.12 2.17 1i17A2 VAL 56 HG13 0.02 -0.03 -0.17 -0.04 0.97 0.75 1i17A2 VAL 56 HG23 0.10 0.07 -0.07 -0.04 0.95 1.01 1i17A2 THR 57 H 0.02 0.42 -0.19 -0.55 8.28 7.99 1i17A2 THR 57 HA -0.02 -0.00 0.46 -0.75 4.39 4.08 1i17A2 THR 57 HB 0.01 0.09 0.16 -0.04 4.32 4.54 1i17A2 THR 57 HG23 -0.02 -0.02 -0.05 -0.04 1.22 1.08 1i17A2 SER 58 H 0.03 0.64 -0.08 -0.55 8.46 8.51 1i17A2 SER 58 HA 0.02 -0.03 0.45 -0.75 4.49 4.18 1i17A2 SER 58 HB2 0.17 0.11 0.14 -0.04 3.95 4.33 1i17A2 SER 58 HB3 0.18 -0.05 0.04 -0.04 3.93 4.06 1i17A2 CYS 59 H -0.23 0.64 -0.17 -0.55 8.50 8.19 1i17A2 CYS 59 HA -1.24 -0.04 0.44 -0.75 4.58 2.99 1i17A2 CYS 59 HB2 -0.89 -0.00 0.06 -0.04 2.97 2.10 1i17A2 CYS 59 HB3 -0.25 0.19 0.19 -0.04 2.97 3.06 1i17A2 VAL 60 H -0.08 0.51 -0.10 -0.55 8.24 8.03 1i17A2 VAL 60 HA 0.16 0.01 0.45 -0.75 4.13 3.99 1i17A2 VAL 60 HB -0.01 0.15 0.20 -0.04 2.12 2.41 1i17A2 VAL 60 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.79 1i17A2 VAL 60 HG23 0.11 0.01 0.01 -0.04 0.95 1.04 1i17A2 ASN 61 H -0.03 0.55 -0.13 -0.55 8.53 8.38 1i17A2 ASN 61 HA -0.02 -0.02 0.43 -0.75 4.76 4.39 1i17A2 ASN 61 HB2 0.00 0.10 0.18 -0.04 2.88 3.12 1i17A2 ASN 61 HB3 0.01 -0.03 0.01 -0.04 2.79 2.73 1i17A2 ASN 61 HD21 -0.04 0.53 0.04 -0.04 7.03 7.52 1i17A2 ASN 61 HD22 -0.05 -0.08 -0.03 -0.04 7.74 7.53 1i17A2 ALA 62 H 0.01 0.66 -0.10 -0.55 8.40 8.42 1i17A2 ALA 62 HA 0.11 -0.00 0.48 -0.75 4.34 4.17 1i17A2 ALA 62 HB3 0.18 0.04 -0.05 -0.04 1.41 1.55 1i17A2 THR 63 H 0.08 0.63 -0.09 -0.55 8.28 8.35 1i17A2 THR 63 HA 0.18 0.14 0.50 -0.75 4.39 4.45 1i17A2 THR 63 HB 0.30 0.06 0.17 -0.04 4.32 4.82 1i17A2 THR 63 HG23 0.48 -0.00 -0.02 -0.04 1.22 1.63 1i17A2 GLN 64 H 0.20 0.59 -0.11 -0.55 8.47 8.60 1i17A2 GLN 64 HA 0.30 -0.03 0.38 -0.75 4.36 4.25 1i17A2 GLN 64 HB2 0.03 0.17 0.19 -0.04 2.15 2.50 1i17A2 GLN 64 HB3 0.02 -0.06 -0.02 -0.04 2.02 1.92 1i17A2 GLN 64 HG2 -0.19 -0.06 0.01 -0.04 2.40 2.11 1i17A2 GLN 64 HG3 0.04 0.12 0.05 -0.04 2.39 2.55 1i17A2 GLN 64 HE21 -0.85 -0.00 -0.08 -0.04 6.97 6.00 1i17A2 GLN 64 HE22 -0.45 -0.05 -0.06 -0.04 7.69 7.09 1i17A2 ALA 65 H 0.09 0.51 -0.08 -0.55 8.40 8.38 1i17A2 ALA 65 HA 0.07 -0.05 0.37 -0.75 4.34 3.97 1i17A2 ALA 65 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 1i17A2 ALA 66 H 0.09 0.65 -0.14 -0.55 8.40 8.45 1i17A2 ALA 66 HA 0.02 0.01 0.46 -0.75 4.34 4.08 1i17A2 ALA 66 HB3 0.05 0.07 -0.11 -0.04 1.41 1.37 1i17A2 ASN 67 H 0.01 0.58 -0.17 -0.55 8.53 8.41 1i17A2 ASN 67 HA -0.30 0.10 0.80 -0.75 4.76 4.60 1i17A2 ASN 67 HB2 -0.91 0.08 0.14 -0.04 2.88 2.16 1i17A2 ASN 67 HB3 -1.26 -0.13 0.17 -0.04 2.79 1.53 1i17A2 ASN 67 HD21 -0.16 0.46 0.15 -0.04 7.03 7.43 1i17A2 ASN 67 HD22 -0.14 0.39 0.06 -0.04 7.74 8.01 1i17A2 GLN 68 H -0.01 0.35 -0.21 -0.55 8.47 8.06 1i17A2 GLN 68 HA 0.23 0.09 0.32 -0.75 4.36 4.25 1i17A2 GLN 68 HB2 0.02 -0.04 0.10 -0.04 2.15 2.19 1i17A2 GLN 68 HB3 0.06 -0.05 -0.00 -0.04 2.02 1.99 1i17A2 GLN 68 HG2 0.11 -0.02 0.01 -0.04 2.40 2.46 1i17A2 GLN 68 HG3 0.07 0.25 0.09 -0.04 2.39 2.75 1i17A2 GLN 68 HE21 0.05 -0.03 -0.03 -0.04 6.97 6.92 1i17A2 GLN 68 HE22 0.03 -0.04 0.01 -0.04 7.69 7.65 1i17A2 ALA 69 H -0.06 0.17 -0.13 -0.55 8.40 7.84 1i17A2 ALA 69 HA -0.02 0.05 0.40 -0.75 4.34 4.02 1i17A2 ALA 69 HB3 -0.05 0.02 0.06 -0.04 1.41 1.41 1i17A2 GLU 70 H -0.23 0.19 -0.20 -0.55 8.60 7.82 1i17A2 GLU 70 HA -0.14 0.01 0.40 -0.75 4.29 3.80 1i17A2 GLU 70 HB2 -0.65 0.18 0.15 -0.04 2.09 1.74 1i17A2 GLU 70 HB3 -0.25 0.01 0.02 -0.04 1.99 1.73 1i17A2 GLU 70 HG2 -0.20 -0.08 0.07 -0.04 2.34 2.08 1i17A2 GLU 70 HG3 -0.15 0.05 0.06 -0.04 2.34 2.25 1i17A2 PHE 71 H -0.43 0.40 -0.12 -0.55 8.34 7.64 1i17A2 PHE 71 HA -0.03 0.02 0.36 -0.75 4.62 4.22 1i17A2 PHE 71 HB2 0.09 0.11 0.07 -0.04 3.15 3.37 1i17A2 PHE 71 HB3 0.19 -0.03 -0.03 -0.04 3.06 3.14 1i17A2 PHE 71 HD2 -0.01 0.01 -0.10 -0.04 7.28 7.14 1i17A2 PHE 71 HE2 -0.32 0.08 -0.15 -0.04 7.38 6.95 1i17A2 PHE 71 HZ 0.05 0.00 -0.11 -0.04 7.32 7.22 1i17A2 SER 72 H 0.10 0.54 -0.16 -0.55 8.46 8.40 1i17A2 SER 72 HA 0.08 0.00 0.39 -0.75 4.49 4.21 1i17A2 SER 72 HB2 0.03 0.07 0.16 -0.04 3.95 4.16 1i17A2 SER 72 HB3 0.04 -0.07 0.01 -0.04 3.93 3.87 1i17A2 ARG 73 H -0.00 0.62 -0.08 -0.55 8.46 8.44 1i17A2 ARG 73 HA 0.01 -0.02 0.49 -0.75 4.34 4.06 1i17A2 ARG 73 HB2 -0.04 0.13 0.21 -0.04 1.90 2.16 1i17A2 ARG 73 HB3 -0.01 -0.06 0.02 -0.04 1.80 1.70 1i17A2 ARG 73 HG2 -0.00 -0.06 0.04 -0.04 1.67 1.60 1i17A2 ARG 73 HG3 -0.01 0.07 0.08 -0.04 1.67 1.77 1i17A2 ARG 73 HD2 -0.05 0.01 -0.18 -0.04 3.22 2.96 1i17A2 ARG 73 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1i17A2 GLU 74 H -0.04 0.65 -0.05 -0.55 8.60 8.62 1i17A2 GLU 74 HA 0.01 -0.00 0.32 -0.75 4.29 3.86 1i17A2 GLU 74 HB2 -0.19 0.16 0.11 -0.04 2.09 2.12 1i17A2 GLU 74 HB3 -0.21 -0.15 0.11 -0.04 1.99 1.70 1i17A2 GLU 74 HG2 -0.09 0.04 0.04 -0.04 2.34 2.29 1i17A2 GLU 74 HG3 -0.22 -0.01 -0.01 -0.04 2.34 2.07 1i17A2 LYS 75 H 0.03 0.42 -0.42 -0.55 8.42 7.90 1i17A2 LYS 75 HA 0.04 0.17 0.70 -0.75 4.32 4.48 1i17A2 LYS 75 HB2 0.10 0.14 -0.18 -0.04 1.87 1.89 1i17A2 LYS 75 HB3 0.06 0.12 -0.00 -0.04 1.79 1.94 1i17A2 LYS 75 HG2 0.05 -0.04 -0.07 -0.04 1.46 1.36 1i17A2 LYS 75 HG3 0.07 -0.03 0.13 -0.04 1.46 1.59 1i17A2 LYS 75 HD2 0.12 0.00 -0.04 -0.04 1.69 1.74 1i17A2 LYS 75 HD3 0.07 0.01 -0.05 -0.04 1.68 1.67 1i17A2 LYS 75 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.96 1i17A2 LYS 75 HE3 0.05 -0.04 0.01 -0.04 2.99 2.97 1i17A2 GLN 76 H 0.03 0.32 0.19 -0.55 8.47 8.45 1i17A2 GLN 76 HA 0.02 0.05 0.40 -0.75 4.36 4.07 1i17A2 GLN 76 HB2 0.02 -0.03 0.19 -0.04 2.15 2.29 1i17A2 GLN 76 HB3 0.02 -0.03 0.09 -0.04 2.02 2.06 1i17A2 GLN 76 HG2 0.02 0.25 0.29 -0.04 2.40 2.92 1i17A2 GLN 76 HG3 0.02 -0.06 0.10 -0.04 2.39 2.41 1i17A2 GLN 76 HE21 0.03 0.59 0.17 -0.04 6.97 7.72 1i17A2 GLN 76 HE22 0.03 -0.09 0.03 -0.04 7.69 7.62 1i17A2 ASP 77 H 0.02 0.11 -0.22 -0.55 8.40 7.76 1i17A2 ASP 77 HA 0.02 0.16 0.48 -0.75 4.63 4.53 1i17A2 ASP 77 HB2 0.02 0.08 -0.04 -0.04 2.71 2.72 1i17A2 ASP 77 HB3 0.02 -0.02 0.11 -0.04 2.70 2.77 1i17A2 SER 78 H 0.02 0.55 -0.25 -0.55 8.46 8.24 1i17A2 SER 78 HA 0.01 -0.01 0.57 -0.75 4.49 4.30 1i17A2 SER 78 HB2 0.04 0.09 -0.31 -0.04 3.95 3.73 1i17A2 SER 78 HB3 0.03 0.14 -0.47 -0.04 3.93 3.59 1i17A2 LYS 79 H -0.02 0.03 0.10 -0.55 8.42 7.98 1i17A2 LYS 79 HA 0.02 0.28 0.85 -0.75 4.32 4.71 1i17A2 LYS 79 HB2 0.00 0.11 -0.09 -0.04 1.87 1.85 1i17A2 LYS 79 HB3 -0.01 -0.08 0.11 -0.04 1.79 1.77 1i17A2 LYS 79 HG2 0.00 -0.05 -0.15 -0.04 1.46 1.23 1i17A2 LYS 79 HG3 0.02 0.08 0.04 -0.04 1.46 1.55 1i17A2 LYS 79 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.59 1i17A2 LYS 79 HD3 0.01 0.01 -0.03 -0.04 1.68 1.64 1i17A2 LYS 79 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1i17A2 LYS 79 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1i17A2 LEU 80 H -0.08 0.13 0.15 -0.55 8.37 8.02 1i17A2 LEU 80 HA -0.11 0.07 0.38 -0.75 4.35 3.94 1i17A2 LEU 80 HB2 -0.14 0.04 0.12 -0.04 1.64 1.63 1i17A2 LEU 80 HB3 -0.35 0.01 0.12 -0.04 1.64 1.38 1i17A2 LEU 80 HG -0.74 0.03 -0.16 -0.04 1.64 0.73 1i17A2 LEU 80 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.71 1i17A2 LEU 80 HD23 -0.06 0.04 -0.02 -0.04 0.89 0.80 1i17A2 HIS 81 H -0.20 0.03 -0.22 -0.55 8.41 7.48 1i17A2 HIS 81 HA -0.31 0.05 0.35 -0.75 4.63 3.96 1i17A2 HIS 81 HB2 -0.16 -0.03 0.05 -0.04 3.26 3.08 1i17A2 HIS 81 HB3 -0.11 0.12 -0.01 -0.04 3.20 3.16 1i17A2 HIS 81 HD2 -0.24 -0.13 0.03 -0.04 6.97 6.59 1i17A2 HIS 81 HE1 -0.44 0.05 -0.07 -0.04 7.75 7.25 1i17A2 GLN 82 H 0.02 0.13 -0.28 -0.55 8.47 7.79 1i17A2 GLN 82 HA -0.05 0.05 0.36 -0.75 4.36 3.97 1i17A2 GLN 82 HB2 0.11 0.09 0.15 -0.04 2.15 2.46 1i17A2 GLN 82 HB3 0.30 -0.02 0.01 -0.04 2.02 2.26 1i17A2 GLN 82 HG2 0.05 0.12 0.12 -0.04 2.40 2.65 1i17A2 GLN 82 HG3 0.12 0.03 0.12 -0.04 2.39 2.62 1i17A2 GLN 82 HE21 0.05 0.54 -0.00 -0.04 6.97 7.52 1i17A2 GLN 82 HE22 0.30 -0.09 -0.02 -0.04 7.69 7.84 1i17A2 ARG 83 H 0.07 0.42 -0.14 -0.55 8.46 8.26 1i17A2 ARG 83 HA 0.19 0.03 0.37 -0.75 4.34 4.18 1i17A2 ARG 83 HB2 0.03 0.05 0.14 -0.04 1.90 2.09 1i17A2 ARG 83 HB3 0.09 -0.02 0.01 -0.04 1.80 1.83 1i17A2 ARG 83 HG2 0.06 0.15 0.02 -0.04 1.67 1.86 1i17A2 ARG 83 HG3 0.03 -0.07 -0.04 -0.04 1.67 1.56 1i17A2 ARG 83 HD2 0.10 0.00 0.00 -0.04 3.22 3.29 1i17A2 ARG 83 HD3 0.05 0.01 -0.01 -0.04 3.22 3.23 1i17A2 VAL 84 H 0.05 0.49 -0.07 -0.55 8.24 8.16 1i17A2 VAL 84 HA 0.08 -0.03 0.46 -0.75 4.13 3.89 1i17A2 VAL 84 HB 0.23 0.12 0.13 -0.04 2.12 2.56 1i17A2 VAL 84 HG13 -0.81 -0.02 -0.06 -0.04 0.97 0.04 1i17A2 VAL 84 HG23 -0.08 -0.00 0.08 -0.04 0.95 0.90 1i17A2 LEU 85 H 0.18 0.72 -0.01 -0.55 8.37 8.71 1i17A2 LEU 85 HA 0.33 -0.02 0.37 -0.75 4.35 4.27 1i17A2 LEU 85 HB2 -0.19 0.00 0.05 -0.04 1.64 1.46 1i17A2 LEU 85 HB3 -0.31 0.07 0.11 -0.04 1.64 1.47 1i17A2 LEU 85 HG -0.45 -0.00 -0.16 -0.04 1.64 0.99 1i17A2 LEU 85 HD13 -0.30 -0.01 0.01 -0.04 0.93 0.59 1i17A2 LEU 85 HD23 -0.47 -0.00 -0.10 -0.04 0.89 0.28 1i17A2 TRP 86 H -0.05 0.71 -0.07 -0.55 7.97 8.02 1i17A2 TRP 86 HA 0.08 0.03 0.52 -0.75 4.62 4.49 1i17A2 TRP 86 HB2 0.04 0.12 0.13 -0.04 3.23 3.49 1i17A2 TRP 86 HB3 0.01 -0.05 0.01 -0.04 3.23 3.16 1i17A2 TRP 86 HD1 -0.01 0.00 -0.09 -0.04 7.22 7.08 1i17A2 TRP 86 HE1 -0.12 0.01 -0.02 -0.04 10.20 10.03 1i17A2 TRP 86 HE3 -0.03 -0.06 0.06 -0.04 7.59 7.51 1i17A2 TRP 86 HZ2 -1.37 0.01 -0.04 -0.04 7.44 5.99 1i17A2 TRP 86 HZ3 -0.10 0.02 0.01 -0.04 7.13 7.01 1i17A2 TRP 86 HH2 -0.92 0.02 -0.07 -0.04 7.19 6.18 1i17A2 ARG 87 H 0.28 0.44 -0.13 -0.55 8.46 8.50 1i17A2 ARG 87 HA 0.15 0.00 0.52 -0.75 4.34 4.26 1i17A2 ARG 87 HB2 0.22 0.02 0.15 -0.04 1.90 2.25 1i17A2 ARG 87 HB3 0.44 0.12 0.21 -0.04 1.80 2.53 1i17A2 ARG 87 HG2 0.05 -0.05 -0.03 -0.04 1.67 1.60 1i17A2 ARG 87 HG3 -0.13 -0.01 -0.25 -0.04 1.67 1.23 1i17A2 ARG 87 HD2 0.01 -0.04 0.05 -0.04 3.22 3.20 1i17A2 ARG 87 HD3 0.03 0.02 0.02 -0.04 3.22 3.25 1i17A2 LEU 88 H 0.31 0.66 -0.07 -0.55 8.37 8.72 1i17A2 LEU 88 HA 0.05 -0.05 0.38 -0.75 4.35 3.97 1i17A2 LEU 88 HB2 0.24 -0.06 0.06 -0.04 1.64 1.83 1i17A2 LEU 88 HB3 0.24 0.12 0.18 -0.04 1.64 2.14 1i17A2 LEU 88 HG 0.15 -0.07 -0.06 -0.04 1.64 1.61 1i17A2 LEU 88 HD13 0.10 0.04 -0.18 -0.04 0.93 0.85 1i17A2 LEU 88 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.76 1i17A2 ILE 89 H 0.07 0.68 -0.04 -0.55 8.25 8.42 1i17A2 ILE 89 HA 0.06 0.03 0.42 -0.75 4.18 3.94 1i17A2 ILE 89 HB 0.09 0.08 0.19 -0.04 1.89 2.21 1i17A2 ILE 89 HG12 0.08 -0.01 0.02 -0.04 1.49 1.54 1i17A2 ILE 89 HG13 -0.07 0.06 0.09 -0.04 1.21 1.25 1i17A2 ILE 89 HG23 0.24 -0.02 -0.11 -0.04 0.93 1.00 1i17A2 ILE 89 HD13 -0.36 -0.02 -0.09 -0.04 0.88 0.37 1i17A2 LYS 90 H 0.16 0.64 -0.12 -0.55 8.42 8.55 1i17A2 LYS 90 HA 0.08 -0.03 0.41 -0.75 4.32 4.03 1i17A2 LYS 90 HB2 0.16 0.06 0.13 -0.04 1.87 2.18 1i17A2 LYS 90 HB3 0.09 0.08 0.17 -0.04 1.79 2.08 1i17A2 LYS 90 HG2 0.03 -0.02 -0.13 -0.04 1.46 1.30 1i17A2 LYS 90 HG3 0.05 -0.04 0.02 -0.04 1.46 1.45 1i17A2 LYS 90 HD2 0.05 0.01 -0.03 -0.04 1.69 1.67 1i17A2 LYS 90 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.58 1i17A2 LYS 90 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 1i17A2 LYS 90 HE3 0.10 0.07 -0.04 -0.04 2.99 3.07 1i17A2 GLU 91 H 0.02 0.70 -0.08 -0.55 8.60 8.70 1i17A2 GLU 91 HA -0.03 -0.03 0.49 -0.75 4.29 3.96 1i17A2 GLU 91 HB2 -0.07 0.17 0.16 -0.04 2.09 2.31 1i17A2 GLU 91 HB3 -0.09 -0.04 -0.01 -0.04 1.99 1.81 1i17A2 GLU 91 HG2 -0.08 0.11 0.02 -0.04 2.34 2.35 1i17A2 GLU 91 HG3 -0.23 -0.10 -0.07 -0.04 2.34 1.91 1i17A2 ILE 92 H 0.01 0.54 -0.12 -0.55 8.25 8.12 1i17A2 ILE 92 HA -0.01 -0.00 0.46 -0.75 4.18 3.87 1i17A2 ILE 92 HB 0.03 0.14 0.14 -0.04 1.89 2.16 1i17A2 ILE 92 HG12 0.00 -0.03 0.02 -0.04 1.49 1.44 1i17A2 ILE 92 HG13 -0.00 0.05 0.06 -0.04 1.21 1.27 1i17A2 ILE 92 HG23 0.03 -0.03 -0.14 -0.04 0.93 0.75 1i17A2 ILE 92 HD13 0.03 -0.06 -0.21 -0.04 0.88 0.59 1i17A2 CYS 93 H 0.03 0.69 -0.04 -0.55 8.50 8.63 1i17A2 CYS 93 HA -0.01 -0.01 0.42 -0.75 4.58 4.23 1i17A2 CYS 93 HB2 0.02 0.07 0.16 -0.04 2.97 3.18 1i17A2 CYS 93 HB3 -0.02 -0.04 0.09 -0.04 2.97 2.96 1i17A2 SER 94 H 0.01 0.71 -0.12 -0.55 8.46 8.52 1i17A2 SER 94 HA 0.05 -0.08 0.37 -0.75 4.49 4.07 1i17A2 SER 94 HB2 -0.00 0.15 0.16 -0.04 3.95 4.22 1i17A2 SER 94 HB3 0.02 -0.10 0.03 -0.04 3.93 3.83 1i17A2 ALA 95 H -0.02 0.46 -0.30 -0.55 8.40 8.00 1i17A2 ALA 95 HA -0.09 -0.02 0.45 -0.75 4.34 3.93 1i17A2 ALA 95 HB3 -0.08 0.04 0.12 -0.04 1.41 1.45 1i17A2 LYS 96 H -0.03 0.45 -0.48 -0.55 8.42 7.80 1i17A2 LYS 96 HA -0.16 0.05 0.36 -0.75 4.32 3.82 1i17A2 LYS 96 HB2 0.06 0.07 0.15 -0.04 1.87 2.12 1i17A2 LYS 96 HB3 0.01 -0.14 0.08 -0.04 1.79 1.71 1i17A2 LYS 96 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.35 1i17A2 LYS 96 HG3 0.01 0.24 0.14 -0.04 1.46 1.80 1i17A2 LYS 96 HD2 0.10 -0.05 -0.02 -0.04 1.69 1.68 1i17A2 LYS 96 HD3 0.17 -0.09 -0.05 -0.04 1.68 1.67 1i17A2 LYS 96 HE2 0.04 0.05 -0.24 -0.04 2.99 2.79 1i17A2 LYS 96 HE3 0.10 -0.07 -0.16 -0.04 2.99 2.82 1i17A2 HIS 97 H -0.45 0.61 0.05 -0.55 8.41 8.07 1i17A2 HIS 97 HA -0.19 -0.04 0.49 -0.75 4.63 4.15 1i17A2 HIS 97 HB2 0.05 0.01 0.01 -0.04 3.26 3.28 1i17A2 HIS 97 HB3 0.16 0.02 0.06 -0.04 3.20 3.41 1i17A2 HIS 97 HD2 0.05 -0.03 0.05 -0.04 6.97 6.99 1i17A2 HIS 97 HE1 -0.05 -0.05 0.05 -0.04 7.75 7.66 1i17A2 CYS 98 H -2.68 0.09 0.17 -0.55 8.50 5.54 1i17A2 CYS 98 HA -0.73 0.09 0.57 -0.75 4.58 3.75 1i17A2 CYS 98 HB2 -1.32 0.08 0.05 -0.04 2.97 1.74 1i17A2 CYS 98 HB3 -2.81 0.00 0.04 -0.04 2.97 0.15 1i17A2 ASP 99 H -0.54 0.12 0.17 -0.55 8.40 7.60 1i17A2 ASP 99 HA -0.21 0.15 0.40 -0.75 4.63 4.21 1i17A2 ASP 99 HB2 -0.18 0.05 0.13 -0.04 2.71 2.67 1i17A2 ASP 99 HB3 -0.21 -0.08 0.13 -0.04 2.70 2.50 1i17A2 PHE 100 H -0.59 0.01 -0.09 -0.55 8.34 7.12 1i17A2 PHE 100 HA -0.00 0.13 0.30 -0.75 4.62 4.29 1i17A2 PHE 100 HB2 0.03 -0.00 0.05 -0.04 3.15 3.19 1i17A2 PHE 100 HB3 -0.02 0.01 0.02 -0.04 3.06 3.03 1i17A2 PHE 100 HD2 0.08 0.08 -0.29 -0.04 7.28 7.12 1i17A2 PHE 100 HE2 0.13 0.15 -0.25 -0.04 7.38 7.38 1i17A2 PHE 100 HZ 0.04 -0.14 -0.02 -0.04 7.32 7.17 1i17A2 TRP 101 H -0.04 0.11 -0.62 -0.55 7.97 6.88 1i17A2 TRP 101 HA 0.21 -0.06 0.36 -0.75 4.62 4.38 1i17A2 TRP 101 HB2 0.01 0.15 0.06 -0.04 3.23 3.41 1i17A2 TRP 101 HB3 0.05 0.04 0.01 -0.04 3.23 3.29 1i17A2 TRP 101 HD1 0.34 0.01 -0.05 -0.04 7.22 7.48 1i17A2 TRP 101 HE1 0.18 0.52 0.03 -0.04 10.20 10.89 1i17A2 TRP 101 HE3 0.01 0.12 0.05 -0.04 7.59 7.73 1i17A2 TRP 101 HZ2 0.04 0.10 -0.26 -0.04 7.44 7.28 1i17A2 TRP 101 HZ3 0.07 0.10 0.05 -0.04 7.13 7.31 1i17A2 TRP 101 HH2 0.03 0.15 0.02 -0.04 7.19 7.35 1i17A2 LEU 102 H 0.25 0.03 0.18 -0.55 8.37 8.29 1i17A2 LEU 102 HA 0.12 0.09 0.42 -0.75 4.35 4.22 1i17A2 LEU 102 HB2 0.07 -0.03 0.04 -0.04 1.64 1.68 1i17A2 LEU 102 HB3 0.05 0.03 0.00 -0.04 1.64 1.69 1i17A2 LEU 102 HG 0.08 0.04 0.06 -0.04 1.64 1.78 1i17A2 LEU 102 HD13 0.13 0.03 0.07 -0.04 0.93 1.12 1i17A2 LEU 102 HD23 0.03 -0.01 0.01 -0.04 0.89 0.89 1i17A2 GLU 103 H 0.06 0.10 0.14 -0.55 8.60 8.35 1i17A2 GLU 103 HA 0.04 0.10 0.59 -0.75 4.29 4.27 1i17A2 GLU 103 HB2 0.03 0.03 0.14 -0.04 2.09 2.25 1i17A2 GLU 103 HB3 0.03 -0.04 0.20 -0.04 1.99 2.14 1i17A2 GLU 103 HG2 0.02 -0.01 -0.18 -0.04 2.34 2.12 1i17A2 GLU 103 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 1i17A2 ARG 104 H 0.01 0.29 0.25 -0.55 8.46 8.46 1i17A2 ARG 104 HA -0.00 0.09 0.78 -0.75 4.34 4.45 1i17A2 ARG 104 HB2 -0.04 0.02 0.01 -0.04 1.90 1.85 1i17A2 ARG 104 HB3 -0.03 0.00 0.07 -0.04 1.80 1.80 1i17A2 ARG 104 HG2 -0.01 0.12 -0.31 -0.04 1.67 1.43 1i17A2 ARG 104 HG3 -0.04 -0.04 -0.06 -0.04 1.67 1.49 1i17A2 ARG 104 HD2 0.01 0.17 -0.45 -0.04 3.22 2.91 1i17A2 ARG 104 HD3 -0.00 -0.05 -0.13 -0.04 3.22 3.00 1i17A2 GLY 105 H -0.01 0.10 0.13 -0.55 8.43 8.09 1i17A2 GLY 105 HA2 -0.01 0.08 0.58 -0.51 4.01 4.15 1i17A2 GLY 105 HA3 -0.01 0.04 0.32 -0.51 4.01 3.86 1i17A2 ALA 106 H -0.01 0.07 0.15 -0.55 8.40 8.07 1i17A2 ALA 106 HA -0.02 0.08 0.49 -0.75 4.34 4.14 1i17A2 ALA 106 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1i17A2 ALA 107 H -0.02 0.23 0.08 -0.55 8.40 8.14 1i17A2 ALA 107 HA -0.02 0.18 0.47 -0.75 4.34 4.21 1i17A2 ALA 107 HB3 -0.03 0.04 -0.04 -0.04 1.41 1.34