============================================================================= 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 18.201 -4.982 6.789 -99.200 -91.000 PHE 21 1.000 29.923 -2.520 13.083 -99.200 -91.000 TYR 28 0.840 30.651 0.422 4.460 -99.200 -91.000 TYR 29 0.840 27.184 1.866 12.254 -99.200 -91.000 TYR 33 0.840 25.153 7.628 10.939 -99.200 -91.000 TRP 34 1.040 23.851 6.919 4.852 -99.200 -91.000 TRP6 34 1.020 22.803 6.281 2.787 -99.200 -91.000 PHE 36 1.000 25.861 -0.574 8.060 -99.200 -91.000 TYR 41 0.840 7.603 -7.260 12.725 -99.200 -91.000 TYR 42 0.840 12.773 -13.972 14.157 -99.200 -91.000 PHE 71 1.000 20.726 -9.250 3.842 -99.200 -91.000 HIS 81 0.900 26.117 -2.046 3.686 -99.200 -91.000 TRP 86 1.040 25.894 -10.961 6.305 -99.200 -91.000 TRP6 86 1.020 23.574 -11.531 6.554 -99.200 -91.000 HIS 97 0.900 18.596 -12.044 26.256 -99.200 -91.000 PHE 100 1.000 9.817 -18.729 25.654 -99.200 -91.000 TRP 101 1.040 14.935 -18.484 26.081 -99.200 -91.000 TRP6 101 1.020 16.263 -16.782 25.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i17A13 ARG 1 HA -0.00 -0.09 0.20 -0.75 4.34 3.69 1i17A13 ARG 1 HB2 -0.00 -0.02 0.02 -0.04 1.90 1.86 1i17A13 ARG 1 HB3 -0.00 -0.03 -0.06 -0.04 1.80 1.67 1i17A13 ARG 1 HG2 -0.00 0.15 -0.16 -0.04 1.67 1.62 1i17A13 ARG 1 HG3 -0.00 -0.03 0.01 -0.04 1.67 1.60 1i17A13 ARG 1 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.15 1i17A13 ARG 1 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1i17A13 VAL 2 H -0.00 0.07 0.06 -0.55 8.24 7.82 1i17A13 VAL 2 HA -0.01 0.04 0.63 -0.75 4.13 4.04 1i17A13 VAL 2 HB -0.00 -0.04 0.14 -0.04 2.12 2.18 1i17A13 VAL 2 HG13 -0.00 0.03 -0.06 -0.04 0.97 0.89 1i17A13 VAL 2 HG23 -0.00 -0.00 0.05 -0.04 0.95 0.95 1i17A13 ALA 3 H -0.01 0.13 0.20 -0.55 8.40 8.17 1i17A13 ALA 3 HA -0.01 0.03 0.51 -0.75 4.34 4.12 1i17A13 ALA 3 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 1i17A13 GLU 4 H 0.00 0.11 0.18 -0.55 8.60 8.34 1i17A13 GLU 4 HA -0.00 0.05 0.54 -0.75 4.29 4.12 1i17A13 GLU 4 HB2 0.02 0.00 0.13 -0.04 2.09 2.20 1i17A13 GLU 4 HB3 0.02 0.01 -0.05 -0.04 1.99 1.93 1i17A13 GLU 4 HG2 0.01 0.00 0.03 -0.04 2.34 2.35 1i17A13 GLU 4 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 1i17A13 ASN 5 H -0.02 0.14 0.11 -0.55 8.53 8.22 1i17A13 ASN 5 HA 0.00 0.13 0.61 -0.75 4.76 4.75 1i17A13 ASN 5 HB2 -0.06 0.03 0.14 -0.04 2.88 2.94 1i17A13 ASN 5 HB3 -0.13 -0.04 0.19 -0.04 2.79 2.77 1i17A13 ASN 5 HD21 -0.68 -0.02 0.05 -0.04 7.03 6.35 1i17A13 ASN 5 HD22 -0.61 -0.03 -0.03 -0.04 7.74 7.02 1i17A13 ARG 6 H 0.06 0.60 -0.25 -0.55 8.46 8.32 1i17A13 ARG 6 HA 0.17 0.07 0.48 -0.75 4.34 4.30 1i17A13 ARG 6 HB2 0.09 0.02 0.06 -0.04 1.90 2.03 1i17A13 ARG 6 HB3 0.07 -0.08 -0.01 -0.04 1.80 1.73 1i17A13 ARG 6 HG2 0.06 0.09 0.07 -0.04 1.67 1.85 1i17A13 ARG 6 HG3 0.09 0.10 -0.27 -0.04 1.67 1.55 1i17A13 ARG 6 HD2 0.04 0.06 -0.07 -0.04 3.22 3.21 1i17A13 ARG 6 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.17 1i17A13 PRO 7 HA 0.06 0.12 0.42 -0.51 4.44 4.53 1i17A13 PRO 7 HB2 0.22 0.01 0.05 -0.04 2.28 2.52 1i17A13 PRO 7 HB3 -0.06 -0.03 0.11 -0.04 2.02 1.99 1i17A13 PRO 7 HG2 0.11 0.04 0.13 -0.04 2.03 2.27 1i17A13 PRO 7 HG3 0.06 0.03 0.09 -0.04 2.03 2.17 1i17A13 PRO 7 HD2 0.13 0.07 0.20 -0.04 3.68 4.04 1i17A13 PRO 7 HD3 0.20 0.13 0.16 -0.04 3.65 4.10 1i17A13 GLY 8 H 0.21 0.77 0.39 -0.55 8.43 9.25 1i17A13 GLY 8 HA2 0.09 -0.07 0.15 -0.51 4.01 3.67 1i17A13 GLY 8 HA3 0.09 0.22 0.21 -0.51 4.01 4.02 1i17A13 ALA 9 H 0.24 0.52 0.10 -0.55 8.40 8.71 1i17A13 ALA 9 HA 0.02 -0.02 0.29 -0.75 4.34 3.87 1i17A13 ALA 9 HB3 0.13 0.02 0.08 -0.04 1.41 1.60 1i17A13 PHE 10 H 0.03 0.10 0.19 -0.55 8.34 8.10 1i17A13 PHE 10 HA 0.06 0.10 0.62 -0.75 4.62 4.65 1i17A13 PHE 10 HB2 -0.02 -0.02 0.11 -0.04 3.15 3.17 1i17A13 PHE 10 HB3 0.00 -0.02 -0.05 -0.04 3.06 2.95 1i17A13 PHE 10 HD2 -0.05 0.04 0.03 -0.04 7.28 7.25 1i17A13 PHE 10 HE2 -0.19 -0.01 0.00 -0.04 7.38 7.15 1i17A13 PHE 10 HZ -0.53 -0.03 -0.02 -0.04 7.32 6.71 1i17A13 ILE 11 H 0.16 0.68 0.24 -0.55 8.25 8.78 1i17A13 ILE 11 HA 0.10 0.17 0.78 -0.75 4.18 4.48 1i17A13 ILE 11 HB 0.11 -0.15 0.01 -0.04 1.89 1.81 1i17A13 ILE 11 HG12 0.12 0.08 -0.16 -0.04 1.49 1.49 1i17A13 ILE 11 HG13 0.19 -0.00 -0.35 -0.04 1.21 1.00 1i17A13 ILE 11 HG23 0.07 0.01 -0.14 -0.04 0.93 0.83 1i17A13 ILE 11 HD13 0.17 -0.02 -0.24 -0.04 0.88 0.75 1i17A13 LYS 12 H 0.09 0.28 -0.01 -0.55 8.42 8.22 1i17A13 LYS 12 HA 0.06 -0.03 0.82 -0.75 4.32 4.41 1i17A13 LYS 12 HB2 0.08 -0.00 0.10 -0.04 1.87 2.01 1i17A13 LYS 12 HB3 0.07 0.13 -0.01 -0.04 1.79 1.94 1i17A13 LYS 12 HG2 0.00 0.09 -0.27 -0.04 1.46 1.24 1i17A13 LYS 12 HG3 0.12 -0.10 -0.19 -0.04 1.46 1.25 1i17A13 LYS 12 HD2 0.03 0.15 -0.08 -0.04 1.69 1.75 1i17A13 LYS 12 HD3 0.07 0.03 -0.08 -0.04 1.68 1.65 1i17A13 LYS 12 HE2 0.12 -0.05 -0.02 -0.04 2.99 3.00 1i17A13 LYS 12 HE3 0.08 -0.02 -0.01 -0.04 2.99 3.00 1i17A13 GLN 13 H 0.08 0.02 0.24 -0.55 8.47 8.26 1i17A13 GLN 13 HA 0.06 0.19 0.70 -0.75 4.36 4.57 1i17A13 GLN 13 HB2 0.08 -0.10 0.04 -0.04 2.15 2.13 1i17A13 GLN 13 HB3 0.06 0.05 -0.10 -0.04 2.02 2.00 1i17A13 GLN 13 HG2 0.05 0.06 -0.19 -0.04 2.40 2.28 1i17A13 GLN 13 HG3 0.07 -0.03 -0.42 -0.04 2.39 1.97 1i17A13 GLN 13 HE21 0.07 -0.01 -0.13 -0.04 6.97 6.86 1i17A13 GLN 13 HE22 0.06 0.04 -0.14 -0.04 7.69 7.61 1i17A13 GLY 14 H 0.12 -0.05 0.15 -0.55 8.43 8.10 1i17A13 GLY 14 HA2 0.22 0.05 0.23 -0.51 4.01 3.99 1i17A13 GLY 14 HA3 0.15 0.17 0.66 -0.51 4.01 4.47 1i17A13 ARG 15 H 0.16 0.07 -0.04 -0.55 8.46 8.09 1i17A13 ARG 15 HA 0.07 0.19 0.69 -0.75 4.34 4.54 1i17A13 ARG 15 HB2 0.07 0.01 -0.18 -0.04 1.90 1.76 1i17A13 ARG 15 HB3 0.08 -0.03 0.11 -0.04 1.80 1.92 1i17A13 ARG 15 HG2 0.04 0.04 -0.12 -0.04 1.67 1.59 1i17A13 ARG 15 HG3 0.04 0.03 -0.05 -0.04 1.67 1.65 1i17A13 ARG 15 HD2 0.04 0.01 -0.02 -0.04 3.22 3.20 1i17A13 ARG 15 HD3 0.03 0.01 -0.05 -0.04 3.22 3.17 1i17A13 LYS 16 H -0.01 0.21 -0.12 -0.55 8.42 7.95 1i17A13 LYS 16 HA -0.07 -0.07 0.21 -0.75 4.32 3.64 1i17A13 LYS 16 HB2 -0.83 -0.00 0.07 -0.04 1.87 1.07 1i17A13 LYS 16 HB3 -0.28 0.01 0.13 -0.04 1.79 1.62 1i17A13 LYS 16 HG2 -0.23 0.11 -0.09 -0.04 1.46 1.21 1i17A13 LYS 16 HG3 -1.07 -0.05 -0.00 -0.04 1.46 0.30 1i17A13 LYS 16 HD2 -1.02 -0.01 0.02 -0.04 1.69 0.64 1i17A13 LYS 16 HD3 -0.33 -0.02 0.01 -0.04 1.68 1.30 1i17A13 LYS 16 HE2 -0.19 -0.05 0.03 -0.04 2.99 2.75 1i17A13 LYS 16 HE3 -0.48 0.06 0.09 -0.04 2.99 2.62 1i17A13 LEU 17 H 0.30 0.02 0.15 -0.55 8.37 8.30 1i17A13 LEU 17 HA 0.01 0.13 0.43 -0.75 4.35 4.16 1i17A13 LEU 17 HB2 -0.14 -0.06 0.03 -0.04 1.64 1.43 1i17A13 LEU 17 HB3 -0.09 -0.05 0.04 -0.04 1.64 1.49 1i17A13 LEU 17 HG 0.13 0.03 0.10 -0.04 1.64 1.85 1i17A13 LEU 17 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 1i17A13 LEU 17 HD23 0.02 0.02 0.04 -0.04 0.89 0.93 1i17A13 ASP 18 H -0.07 0.19 0.06 -0.55 8.40 8.03 1i17A13 ASP 18 HA -0.06 0.13 0.77 -0.75 4.63 4.72 1i17A13 ASP 18 HB2 -0.03 0.08 -0.04 -0.04 2.71 2.67 1i17A13 ASP 18 HB3 -0.05 0.01 0.17 -0.04 2.70 2.78 1i17A13 ILE 19 H -0.24 0.29 -0.04 -0.55 8.25 7.72 1i17A13 ILE 19 HA -0.31 0.14 0.69 -0.75 4.18 3.95 1i17A13 ILE 19 HB -1.13 -0.02 -0.01 -0.04 1.89 0.68 1i17A13 ILE 19 HG12 -0.28 0.08 -0.06 -0.04 1.49 1.19 1i17A13 ILE 19 HG13 -0.28 -0.09 -0.50 -0.04 1.21 0.31 1i17A13 ILE 19 HG23 -0.95 -0.01 -0.26 -0.04 0.93 -0.33 1i17A13 ILE 19 HD13 -0.24 0.02 -0.07 -0.04 0.88 0.54 1i17A13 ASP 20 H -0.24 0.24 0.01 -0.55 8.40 7.87 1i17A13 ASP 20 HA -0.08 0.06 0.73 -0.75 4.63 4.59 1i17A13 ASP 20 HB2 -0.07 0.04 0.05 -0.04 2.71 2.69 1i17A13 ASP 20 HB3 -0.08 0.06 0.16 -0.04 2.70 2.80 1i17A13 PHE 21 H -0.07 0.35 -0.03 -0.55 8.34 8.03 1i17A13 PHE 21 HA -0.01 0.13 0.43 -0.75 4.62 4.42 1i17A13 PHE 21 HB2 0.01 -0.10 -0.06 -0.04 3.15 2.96 1i17A13 PHE 21 HB3 0.03 -0.02 -0.04 -0.04 3.06 2.99 1i17A13 PHE 21 HD2 -0.04 -0.00 -0.01 -0.04 7.28 7.18 1i17A13 PHE 21 HE2 -0.47 0.04 -0.00 -0.04 7.38 6.91 1i17A13 PHE 21 HZ -0.85 0.03 -0.05 -0.04 7.32 6.41 1i17A13 GLY 22 H 0.16 0.04 -0.12 -0.55 8.43 7.96 1i17A13 GLY 22 HA2 0.07 0.10 0.27 -0.51 4.01 3.94 1i17A13 GLY 22 HA3 0.09 0.21 0.57 -0.51 4.01 4.37 1i17A13 ALA 23 H 0.06 0.24 0.11 -0.55 8.40 8.26 1i17A13 ALA 23 HA 0.06 0.09 0.24 -0.75 4.34 3.98 1i17A13 ALA 23 HB3 0.04 0.04 0.11 -0.04 1.41 1.56 1i17A13 GLU 24 H 0.06 0.11 -0.10 -0.55 8.60 8.13 1i17A13 GLU 24 HA 0.07 0.12 0.46 -0.75 4.29 4.18 1i17A13 GLU 24 HB2 0.04 -0.02 0.05 -0.04 2.09 2.12 1i17A13 GLU 24 HB3 0.03 0.04 -0.01 -0.04 1.99 2.02 1i17A13 GLU 24 HG2 0.04 0.04 0.03 -0.04 2.34 2.41 1i17A13 GLU 24 HG3 0.04 -0.05 0.06 -0.04 2.34 2.34 1i17A13 GLY 25 H 0.09 0.12 -0.23 -0.55 8.43 7.86 1i17A13 GLY 25 HA2 0.05 0.05 0.32 -0.51 4.01 3.93 1i17A13 GLY 25 HA3 0.05 0.08 0.20 -0.51 4.01 3.83 1i17A13 ASN 26 H 0.16 0.67 -0.11 -0.55 8.53 8.71 1i17A13 ASN 26 HA 0.30 0.07 0.50 -0.75 4.76 4.87 1i17A13 ASN 26 HB2 0.11 0.11 0.02 -0.04 2.88 3.08 1i17A13 ASN 26 HB3 0.12 0.05 -0.01 -0.04 2.79 2.92 1i17A13 ASN 26 HD21 0.07 0.08 -0.13 -0.04 7.03 7.00 1i17A13 ASN 26 HD22 0.06 -0.05 -0.07 -0.04 7.74 7.64 1i17A13 ARG 27 H 0.11 0.35 -0.23 -0.55 8.46 8.14 1i17A13 ARG 27 HA 0.07 0.05 0.43 -0.75 4.34 4.13 1i17A13 ARG 27 HB2 0.09 0.11 0.21 -0.04 1.90 2.26 1i17A13 ARG 27 HB3 0.07 -0.01 0.02 -0.04 1.80 1.83 1i17A13 ARG 27 HG2 0.05 -0.02 0.04 -0.04 1.67 1.70 1i17A13 ARG 27 HG3 0.07 0.03 0.10 -0.04 1.67 1.82 1i17A13 ARG 27 HD2 0.06 -0.00 -0.02 -0.04 3.22 3.21 1i17A13 ARG 27 HD3 0.05 -0.01 0.00 -0.04 3.22 3.22 1i17A13 TYR 28 H 0.18 0.52 -0.07 -0.55 8.29 8.37 1i17A13 TYR 28 HA 0.01 0.04 0.38 -0.75 4.56 4.23 1i17A13 TYR 28 HB2 0.00 0.04 0.06 -0.04 3.06 3.12 1i17A13 TYR 28 HB3 -0.02 0.02 0.12 -0.04 2.98 3.05 1i17A13 TYR 28 HD2 0.05 0.03 -0.11 -0.04 7.15 7.07 1i17A13 TYR 28 HE2 -0.37 0.04 -0.08 -0.04 6.85 6.40 1i17A13 TYR 29 H 0.09 0.67 -0.06 -0.55 8.29 8.44 1i17A13 TYR 29 HA -0.37 -0.03 0.37 -0.75 4.56 3.78 1i17A13 TYR 29 HB2 -0.76 -0.01 0.10 -0.04 3.06 2.36 1i17A13 TYR 29 HB3 -0.15 0.09 0.18 -0.04 2.98 3.06 1i17A13 TYR 29 HD2 -1.01 0.03 -0.08 -0.04 7.15 6.05 1i17A13 TYR 29 HE2 -0.31 0.11 -0.03 -0.04 6.85 6.59 1i17A13 ALA 30 H 0.09 0.58 -0.09 -0.55 8.40 8.44 1i17A13 ALA 30 HA -0.05 -0.01 0.37 -0.75 4.34 3.90 1i17A13 ALA 30 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 1i17A13 ALA 31 H -0.05 0.34 -0.39 -0.55 8.40 7.75 1i17A13 ALA 31 HA 0.05 0.07 0.67 -0.75 4.34 4.38 1i17A13 ALA 31 HB3 -0.05 0.00 0.09 -0.04 1.41 1.42 1i17A13 ASN 32 H -0.25 0.44 0.03 -0.55 8.53 8.21 1i17A13 ASN 32 HA -0.14 0.14 0.76 -0.75 4.76 4.77 1i17A13 ASN 32 HB2 -0.76 0.07 0.01 -0.04 2.88 2.15 1i17A13 ASN 32 HB3 -0.65 -0.09 0.12 -0.04 2.79 2.13 1i17A13 ASN 32 HD21 -0.86 0.40 0.09 -0.04 7.03 6.62 1i17A13 ASN 32 HD22 -0.32 -0.05 -0.05 -0.04 7.74 7.27 1i17A13 TYR 33 H -0.19 0.57 0.06 -0.55 8.29 8.19 1i17A13 TYR 33 HA -0.70 -0.01 0.29 -0.75 4.56 3.39 1i17A13 TYR 33 HB2 -0.61 -0.09 -0.00 -0.04 3.06 2.31 1i17A13 TYR 33 HB3 -1.42 0.15 0.05 -0.04 2.98 1.72 1i17A13 TYR 33 HD2 -0.14 0.05 -0.19 -0.04 7.15 6.83 1i17A13 TYR 33 HE2 0.00 0.09 -0.04 -0.04 6.85 6.86 1i17A13 TRP 34 H -0.56 0.14 -0.36 -0.55 7.97 6.64 1i17A13 TRP 34 HA -0.18 -0.01 0.37 -0.75 4.62 4.04 1i17A13 TRP 34 HB2 -0.20 0.03 0.01 -0.04 3.23 3.03 1i17A13 TRP 34 HB3 -0.50 -0.00 0.05 -0.04 3.23 2.73 1i17A13 TRP 34 HD1 -0.51 0.02 -0.07 -0.04 7.22 6.62 1i17A13 TRP 34 HE1 -0.20 0.09 0.10 -0.04 10.20 10.14 1i17A13 TRP 34 HE3 -0.09 0.01 -0.24 -0.04 7.59 7.24 1i17A13 TRP 34 HZ2 -0.10 -0.01 -0.00 -0.04 7.44 7.28 1i17A13 TRP 34 HZ3 -0.05 -0.00 -0.06 -0.04 7.13 6.97 1i17A13 TRP 34 HH2 -0.06 -0.02 -0.02 -0.04 7.19 7.05 1i17A13 GLN 35 H -1.11 0.46 -0.20 -0.55 8.47 7.07 1i17A13 GLN 35 HA -0.51 0.03 0.48 -0.75 4.36 3.61 1i17A13 GLN 35 HB2 -0.75 0.05 0.03 -0.04 2.15 1.44 1i17A13 GLN 35 HB3 -0.52 -0.06 -0.02 -0.04 2.02 1.38 1i17A13 GLN 35 HG2 -2.11 -0.02 0.00 -0.04 2.40 0.24 1i17A13 GLN 35 HG3 -2.51 0.06 0.08 -0.04 2.39 -0.03 1i17A13 GLN 35 HE21 -0.84 0.07 -0.00 -0.04 6.97 6.16 1i17A13 GLN 35 HE22 -0.42 -0.08 -0.03 -0.04 7.69 7.12 1i17A13 PHE 36 H 0.13 0.22 -0.21 -0.55 8.34 7.93 1i17A13 PHE 36 HA -0.19 0.03 0.31 -0.75 4.62 4.01 1i17A13 PHE 36 HB2 0.09 0.11 0.04 -0.04 3.15 3.34 1i17A13 PHE 36 HB3 0.04 0.10 -0.05 -0.04 3.06 3.11 1i17A13 PHE 36 HD2 -0.13 0.08 -0.06 -0.04 7.28 7.13 1i17A13 PHE 36 HE2 -0.18 -0.05 -0.28 -0.04 7.38 6.83 1i17A13 PHE 36 HZ 0.20 -0.08 -0.13 -0.04 7.32 7.28 1i17A13 PRO 37 HA -0.11 0.02 0.49 -0.51 4.44 4.33 1i17A13 PRO 37 HB2 -0.18 0.17 -0.02 -0.04 2.28 2.22 1i17A13 PRO 37 HB3 -0.89 -0.04 0.11 -0.04 2.02 1.16 1i17A13 PRO 37 HG2 -0.24 0.02 0.04 -0.04 2.03 1.81 1i17A13 PRO 37 HG3 -1.13 0.04 0.05 -0.04 2.03 0.94 1i17A13 PRO 37 HD2 -0.12 0.04 0.19 -0.04 3.68 3.74 1i17A13 PRO 37 HD3 -1.04 0.15 0.16 -0.04 3.65 2.88 1i17A13 ASP 38 H 0.04 0.35 0.36 -0.55 8.40 8.60 1i17A13 ASP 38 HA 0.08 0.11 0.72 -0.75 4.63 4.79 1i17A13 ASP 38 HB2 0.07 0.08 0.19 -0.04 2.71 3.01 1i17A13 ASP 38 HB3 0.08 0.05 0.11 -0.04 2.70 2.89 1i17A13 GLY 39 H 0.06 0.39 0.26 -0.55 8.43 8.60 1i17A13 GLY 39 HA2 0.07 0.18 0.52 -0.51 4.01 4.27 1i17A13 GLY 39 HA3 0.08 0.02 0.30 -0.51 4.01 3.90 1i17A13 ILE 40 H 0.12 0.26 0.07 -0.55 8.25 8.14 1i17A13 ILE 40 HA 0.22 0.17 0.70 -0.75 4.18 4.51 1i17A13 ILE 40 HB 0.15 -0.03 -0.05 -0.04 1.89 1.92 1i17A13 ILE 40 HG12 0.28 0.04 -0.08 -0.04 1.49 1.68 1i17A13 ILE 40 HG13 0.11 -0.08 -0.61 -0.04 1.21 0.59 1i17A13 ILE 40 HG23 0.21 0.04 -0.40 -0.04 0.93 0.73 1i17A13 ILE 40 HD13 0.16 0.00 -0.08 -0.04 0.88 0.93 1i17A13 TYR 41 H 0.30 0.75 0.04 -0.55 8.29 8.83 1i17A13 TYR 41 HA 0.10 0.04 0.54 -0.75 4.56 4.48 1i17A13 TYR 41 HB2 0.08 -0.00 0.01 -0.04 3.06 3.11 1i17A13 TYR 41 HB3 0.10 0.08 0.13 -0.04 2.98 3.26 1i17A13 TYR 41 HD2 0.06 0.03 -0.19 -0.04 7.15 7.01 1i17A13 TYR 41 HE2 0.03 -0.01 -0.11 -0.04 6.85 6.72 1i17A13 TYR 42 H -0.05 0.36 0.22 -0.55 8.29 8.27 1i17A13 TYR 42 HA -0.27 0.00 0.50 -0.75 4.56 4.03 1i17A13 TYR 42 HB2 0.00 0.07 -0.24 -0.04 3.06 2.86 1i17A13 TYR 42 HB3 -0.01 0.07 -0.11 -0.04 2.98 2.89 1i17A13 TYR 42 HD2 -0.01 0.01 -0.12 -0.04 7.15 6.99 1i17A13 TYR 42 HE2 0.03 0.05 -0.11 -0.04 6.85 6.78 1i17A13 GLU 43 H -0.94 0.20 0.00 -0.55 8.60 7.32 1i17A13 GLU 43 HA -0.34 0.16 0.81 -0.75 4.29 4.16 1i17A13 GLU 43 HB2 -0.31 0.01 0.16 -0.04 2.09 1.91 1i17A13 GLU 43 HB3 -0.21 0.04 0.10 -0.04 1.99 1.87 1i17A13 GLU 43 HG2 -0.20 0.08 -0.08 -0.04 2.34 2.11 1i17A13 GLU 43 HG3 -0.41 -0.08 -0.35 -0.04 2.34 1.46 1i17A13 GLY 44 H -0.39 0.26 -0.08 -0.55 8.43 7.67 1i17A13 GLY 44 HA2 -0.18 0.15 0.54 -0.51 4.01 4.01 1i17A13 GLY 44 HA3 0.02 0.06 0.27 -0.51 4.01 3.85 1i17A13 CYS 45 H -0.10 0.27 -0.43 -0.55 8.50 7.69 1i17A13 CYS 45 HA 0.23 0.09 0.74 -0.75 4.58 4.88 1i17A13 CYS 45 HB2 -0.10 0.03 0.02 -0.04 2.97 2.88 1i17A13 CYS 45 HB3 -0.13 -0.05 -0.07 -0.04 2.97 2.69 1i17A13 SER 46 H 0.28 0.10 0.06 -0.55 8.46 8.36 1i17A13 SER 46 HA 0.02 0.19 0.74 -0.75 4.49 4.69 1i17A13 SER 46 HB2 -0.04 0.03 0.00 -0.04 3.95 3.90 1i17A13 SER 46 HB3 0.00 0.10 -0.10 -0.04 3.93 3.89 1i17A13 GLU 47 H -0.24 0.15 0.20 -0.55 8.60 8.17 1i17A13 GLU 47 HA -0.87 0.18 0.70 -0.75 4.29 3.55 1i17A13 GLU 47 HB2 -0.22 -0.01 0.10 -0.04 2.09 1.91 1i17A13 GLU 47 HB3 -0.21 0.15 -0.12 -0.04 1.99 1.78 1i17A13 GLU 47 HG2 -0.11 -0.02 -0.01 -0.04 2.34 2.16 1i17A13 GLU 47 HG3 -0.11 -0.15 -0.08 -0.04 2.34 1.96 1i17A13 ALA 48 H -0.42 0.21 0.12 -0.55 8.40 7.77 1i17A13 ALA 48 HA 0.31 0.11 0.19 -0.75 4.34 4.20 1i17A13 ALA 48 HB3 0.07 0.03 0.09 -0.04 1.41 1.56 1i17A13 ASN 49 H -0.05 -0.03 -0.45 -0.55 8.53 7.46 1i17A13 ASN 49 HA 0.04 0.10 0.54 -0.75 4.76 4.68 1i17A13 ASN 49 HB2 -0.01 -0.04 0.00 -0.04 2.88 2.79 1i17A13 ASN 49 HB3 0.01 0.02 0.01 -0.04 2.79 2.80 1i17A13 ASN 49 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.92 1i17A13 ASN 49 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.70 1i17A13 VAL 50 H 0.11 0.42 -0.06 -0.55 8.24 8.15 1i17A13 VAL 50 HA 0.15 -0.01 0.62 -0.75 4.13 4.14 1i17A13 VAL 50 HB 0.41 0.01 0.13 -0.04 2.12 2.63 1i17A13 VAL 50 HG13 0.30 0.04 -0.08 -0.04 0.97 1.19 1i17A13 VAL 50 HG23 0.10 -0.03 0.04 -0.04 0.95 1.02 1i17A13 THR 51 H 0.12 0.05 0.19 -0.55 8.28 8.09 1i17A13 THR 51 HA -0.31 0.25 0.73 -0.75 4.39 4.31 1i17A13 THR 51 HB -0.25 -0.07 0.16 -0.04 4.32 4.12 1i17A13 THR 51 HG23 -0.07 0.10 -0.04 -0.04 1.22 1.16 1i17A13 LYS 52 H -0.86 0.22 0.18 -0.55 8.42 7.40 1i17A13 LYS 52 HA -0.12 0.16 0.53 -0.75 4.32 4.14 1i17A13 LYS 52 HB2 -1.21 0.06 0.19 -0.04 1.87 0.87 1i17A13 LYS 52 HB3 -0.44 -0.06 0.19 -0.04 1.79 1.44 1i17A13 LYS 52 HG2 -0.12 -0.06 -0.09 -0.04 1.46 1.14 1i17A13 LYS 52 HG3 -0.06 0.16 0.13 -0.04 1.46 1.66 1i17A13 LYS 52 HD2 -0.34 -0.00 0.07 -0.04 1.69 1.37 1i17A13 LYS 52 HD3 -0.19 -0.07 0.04 -0.04 1.68 1.41 1i17A13 LYS 52 HE2 -0.11 0.38 0.11 -0.04 2.99 3.33 1i17A13 LYS 52 HE3 -0.03 -0.05 0.03 -0.04 2.99 2.90 1i17A13 GLU 53 H -0.18 0.12 0.00 -0.55 8.60 7.99 1i17A13 GLU 53 HA -0.04 0.11 0.41 -0.75 4.29 4.02 1i17A13 GLU 53 HB2 -0.04 0.05 0.05 -0.04 2.09 2.11 1i17A13 GLU 53 HB3 -0.07 0.05 0.12 -0.04 1.99 2.05 1i17A13 GLU 53 HG2 -0.10 -0.08 0.07 -0.04 2.34 2.19 1i17A13 GLU 53 HG3 -0.04 0.02 -0.04 -0.04 2.34 2.24 1i17A13 MET 54 H -0.01 0.01 -0.35 -0.55 8.47 7.58 1i17A13 MET 54 HA 0.04 0.05 0.51 -0.75 4.52 4.36 1i17A13 MET 54 HB2 0.08 -0.11 0.18 -0.04 2.15 2.26 1i17A13 MET 54 HB3 0.09 0.04 0.04 -0.04 2.03 2.16 1i17A13 MET 54 HG2 0.02 0.03 0.04 -0.04 2.63 2.68 1i17A13 MET 54 HG3 0.01 -0.04 0.04 -0.04 2.56 2.53 1i17A13 MET 54 HE3 0.03 -0.05 0.13 -0.04 2.10 2.17 1i17A13 LEU 55 H 0.17 0.53 -0.07 -0.55 8.37 8.45 1i17A13 LEU 55 HA 0.25 -0.03 0.48 -0.75 4.35 4.29 1i17A13 LEU 55 HB2 0.44 0.04 0.11 -0.04 1.64 2.20 1i17A13 LEU 55 HB3 0.31 0.14 0.19 -0.04 1.64 2.23 1i17A13 LEU 55 HG 0.22 -0.01 0.03 -0.04 1.64 1.85 1i17A13 LEU 55 HD13 0.11 0.03 -0.26 -0.04 0.93 0.78 1i17A13 LEU 55 HD23 0.26 0.01 -0.14 -0.04 0.89 0.98 1i17A13 VAL 56 H 0.10 0.64 0.01 -0.55 8.24 8.44 1i17A13 VAL 56 HA 0.08 0.07 0.21 -0.75 4.13 3.74 1i17A13 VAL 56 HB 0.03 -0.02 0.07 -0.04 2.12 2.16 1i17A13 VAL 56 HG13 0.05 -0.03 -0.12 -0.04 0.97 0.83 1i17A13 VAL 56 HG23 0.05 0.10 -0.07 -0.04 0.95 0.98 1i17A13 THR 57 H 0.03 0.49 -0.18 -0.55 8.28 8.07 1i17A13 THR 57 HA -0.01 -0.00 0.43 -0.75 4.39 4.05 1i17A13 THR 57 HB 0.01 0.05 0.16 -0.04 4.32 4.50 1i17A13 THR 57 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.07 1i17A13 SER 58 H 0.04 0.67 -0.01 -0.55 8.46 8.62 1i17A13 SER 58 HA -0.01 -0.02 0.47 -0.75 4.49 4.17 1i17A13 SER 58 HB2 0.15 -0.07 0.05 -0.04 3.95 4.04 1i17A13 SER 58 HB3 0.09 -0.02 0.13 -0.04 3.93 4.08 1i17A13 CYS 59 H -0.07 0.72 -0.16 -0.55 8.50 8.43 1i17A13 CYS 59 HA -1.27 -0.06 0.43 -0.75 4.58 2.93 1i17A13 CYS 59 HB2 -0.03 -0.01 0.05 -0.04 2.97 2.94 1i17A13 CYS 59 HB3 -0.03 0.19 0.16 -0.04 2.97 3.26 1i17A13 VAL 60 H -0.04 0.60 -0.06 -0.55 8.24 8.19 1i17A13 VAL 60 HA 0.14 -0.01 0.45 -0.75 4.13 3.97 1i17A13 VAL 60 HB -0.02 0.15 0.21 -0.04 2.12 2.41 1i17A13 VAL 60 HG13 -0.06 -0.02 -0.09 -0.04 0.97 0.76 1i17A13 VAL 60 HG23 0.12 0.01 0.01 -0.04 0.95 1.05 1i17A13 ASN 61 H -0.06 0.56 -0.14 -0.55 8.53 8.35 1i17A13 ASN 61 HA -0.05 -0.02 0.42 -0.75 4.76 4.36 1i17A13 ASN 61 HB2 -0.04 0.09 0.17 -0.04 2.88 3.07 1i17A13 ASN 61 HB3 -0.02 -0.04 0.01 -0.04 2.79 2.69 1i17A13 ASN 61 HD21 -0.05 0.54 0.05 -0.04 7.03 7.52 1i17A13 ASN 61 HD22 -0.06 -0.08 -0.03 -0.04 7.74 7.53 1i17A13 ALA 62 H -0.16 0.64 -0.10 -0.55 8.40 8.24 1i17A13 ALA 62 HA 0.01 0.00 0.51 -0.75 4.34 4.10 1i17A13 ALA 62 HB3 -0.20 0.04 -0.02 -0.04 1.41 1.18 1i17A13 THR 63 H -0.04 0.66 -0.06 -0.55 8.28 8.29 1i17A13 THR 63 HA 0.11 0.16 0.46 -0.75 4.39 4.36 1i17A13 THR 63 HB 0.25 0.06 0.18 -0.04 4.32 4.77 1i17A13 THR 63 HG23 0.44 -0.01 -0.04 -0.04 1.22 1.57 1i17A13 GLN 64 H 0.14 0.64 -0.10 -0.55 8.47 8.60 1i17A13 GLN 64 HA 0.20 -0.03 0.36 -0.75 4.36 4.14 1i17A13 GLN 64 HB2 0.01 0.17 0.18 -0.04 2.15 2.47 1i17A13 GLN 64 HB3 0.00 -0.06 -0.02 -0.04 2.02 1.90 1i17A13 GLN 64 HG2 -0.14 -0.06 0.01 -0.04 2.40 2.16 1i17A13 GLN 64 HG3 0.09 0.10 0.05 -0.04 2.39 2.59 1i17A13 GLN 64 HE21 -1.04 -0.02 -0.05 -0.04 6.97 5.82 1i17A13 GLN 64 HE22 -0.45 -0.04 -0.06 -0.04 7.69 7.09 1i17A13 ALA 65 H 0.06 0.49 -0.09 -0.55 8.40 8.31 1i17A13 ALA 65 HA 0.05 -0.04 0.37 -0.75 4.34 3.96 1i17A13 ALA 65 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 1i17A13 ALA 66 H 0.06 0.62 -0.18 -0.55 8.40 8.35 1i17A13 ALA 66 HA 0.02 0.01 0.49 -0.75 4.34 4.10 1i17A13 ALA 66 HB3 0.03 0.06 -0.18 -0.04 1.41 1.28 1i17A13 ASN 67 H 0.00 0.62 -0.13 -0.55 8.53 8.47 1i17A13 ASN 67 HA -0.30 0.10 0.75 -0.75 4.76 4.56 1i17A13 ASN 67 HB2 -0.85 0.09 0.14 -0.04 2.88 2.23 1i17A13 ASN 67 HB3 -1.16 -0.12 0.17 -0.04 2.79 1.65 1i17A13 ASN 67 HD21 -0.19 0.48 0.14 -0.04 7.03 7.42 1i17A13 ASN 67 HD22 -0.17 0.34 0.06 -0.04 7.74 7.93 1i17A13 GLN 68 H -0.02 0.34 -0.32 -0.55 8.47 7.93 1i17A13 GLN 68 HA 0.19 0.09 0.33 -0.75 4.36 4.22 1i17A13 GLN 68 HB2 0.01 -0.03 0.11 -0.04 2.15 2.19 1i17A13 GLN 68 HB3 0.04 -0.04 -0.02 -0.04 2.02 1.96 1i17A13 GLN 68 HG2 0.06 0.23 0.07 -0.04 2.40 2.72 1i17A13 GLN 68 HG3 0.04 -0.01 0.06 -0.04 2.39 2.43 1i17A13 GLN 68 HE21 0.15 0.55 -0.17 -0.04 6.97 7.46 1i17A13 GLN 68 HE22 0.08 -0.10 -0.11 -0.04 7.69 7.52 1i17A13 ALA 69 H -0.06 0.18 -0.10 -0.55 8.40 7.87 1i17A13 ALA 69 HA -0.03 0.04 0.37 -0.75 4.34 3.97 1i17A13 ALA 69 HB3 -0.06 0.03 0.07 -0.04 1.41 1.41 1i17A13 GLU 70 H -0.26 0.20 -0.30 -0.55 8.60 7.69 1i17A13 GLU 70 HA -0.19 0.01 0.50 -0.75 4.29 3.86 1i17A13 GLU 70 HB2 -0.86 0.16 0.17 -0.04 2.09 1.51 1i17A13 GLU 70 HB3 -0.35 -0.02 0.05 -0.04 1.99 1.63 1i17A13 GLU 70 HG2 -0.36 -0.04 0.08 -0.04 2.34 1.97 1i17A13 GLU 70 HG3 -0.32 0.03 0.07 -0.04 2.34 2.08 1i17A13 PHE 71 H -0.52 0.46 -0.02 -0.55 8.34 7.71 1i17A13 PHE 71 HA -0.06 0.01 0.22 -0.75 4.62 4.04 1i17A13 PHE 71 HB2 0.05 0.11 0.06 -0.04 3.15 3.32 1i17A13 PHE 71 HB3 0.15 -0.04 0.01 -0.04 3.06 3.13 1i17A13 PHE 71 HD2 -0.08 0.03 -0.10 -0.04 7.28 7.09 1i17A13 PHE 71 HE2 -0.45 0.07 -0.15 -0.04 7.38 6.81 1i17A13 PHE 71 HZ -0.07 -0.01 -0.11 -0.04 7.32 7.09 1i17A13 SER 72 H 0.05 0.45 -0.34 -0.55 8.46 8.07 1i17A13 SER 72 HA 0.07 0.02 0.53 -0.75 4.49 4.36 1i17A13 SER 72 HB2 0.01 0.14 0.15 -0.04 3.95 4.20 1i17A13 SER 72 HB3 0.02 -0.06 0.00 -0.04 3.93 3.85 1i17A13 ARG 73 H -0.02 0.49 0.00 -0.55 8.46 8.38 1i17A13 ARG 73 HA 0.01 -0.01 0.52 -0.75 4.34 4.10 1i17A13 ARG 73 HB2 -0.05 0.09 0.24 -0.04 1.90 2.13 1i17A13 ARG 73 HB3 -0.01 -0.08 0.03 -0.04 1.80 1.70 1i17A13 ARG 73 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.64 1i17A13 ARG 73 HG3 -0.03 0.24 0.14 -0.04 1.67 1.98 1i17A13 ARG 73 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 1i17A13 ARG 73 HD3 -0.01 0.01 0.01 -0.04 3.22 3.18 1i17A13 GLU 74 H -0.06 0.74 0.03 -0.55 8.60 8.76 1i17A13 GLU 74 HA 0.01 -0.05 0.27 -0.75 4.29 3.77 1i17A13 GLU 74 HB2 -0.26 0.08 -0.01 -0.04 2.09 1.85 1i17A13 GLU 74 HB3 -0.48 -0.08 0.10 -0.04 1.99 1.48 1i17A13 GLU 74 HG2 -0.17 0.14 0.12 -0.04 2.34 2.39 1i17A13 GLU 74 HG3 -0.35 -0.00 -0.02 -0.04 2.34 1.93 1i17A13 LYS 75 H 0.02 0.45 -0.25 -0.55 8.42 8.09 1i17A13 LYS 75 HA 0.05 0.09 0.55 -0.75 4.32 4.25 1i17A13 LYS 75 HB2 0.11 0.12 -0.22 -0.04 1.87 1.83 1i17A13 LYS 75 HB3 0.07 0.11 -0.02 -0.04 1.79 1.91 1i17A13 LYS 75 HG2 0.05 -0.03 -0.20 -0.04 1.46 1.25 1i17A13 LYS 75 HG3 0.09 -0.07 0.02 -0.04 1.46 1.46 1i17A13 LYS 75 HD2 0.08 0.04 -0.01 -0.04 1.69 1.76 1i17A13 LYS 75 HD3 0.06 -0.07 -0.03 -0.04 1.68 1.60 1i17A13 LYS 75 HE2 0.17 -0.08 -0.01 -0.04 2.99 3.03 1i17A13 LYS 75 HE3 0.19 0.24 -0.01 -0.04 2.99 3.37 1i17A13 GLN 76 H 0.03 0.39 0.10 -0.55 8.47 8.45 1i17A13 GLN 76 HA 0.02 0.06 0.52 -0.75 4.36 4.21 1i17A13 GLN 76 HB2 0.02 0.06 0.26 -0.04 2.15 2.45 1i17A13 GLN 76 HB3 0.02 -0.03 0.06 -0.04 2.02 2.03 1i17A13 GLN 76 HG2 0.03 0.09 0.13 -0.04 2.40 2.62 1i17A13 GLN 76 HG3 0.02 -0.01 0.07 -0.04 2.39 2.43 1i17A13 GLN 76 HE21 0.03 0.01 -0.06 -0.04 6.97 6.91 1i17A13 GLN 76 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 1i17A13 ASP 77 H 0.02 0.48 0.21 -0.55 8.40 8.56 1i17A13 ASP 77 HA 0.02 0.08 0.55 -0.75 4.63 4.53 1i17A13 ASP 77 HB2 0.02 -0.00 0.14 -0.04 2.71 2.83 1i17A13 ASP 77 HB3 0.03 0.03 0.04 -0.04 2.70 2.76 1i17A13 SER 78 H 0.03 0.11 -0.29 -0.55 8.46 7.76 1i17A13 SER 78 HA 0.02 0.12 0.77 -0.75 4.49 4.64 1i17A13 SER 78 HB2 0.07 0.09 -0.21 -0.04 3.95 3.86 1i17A13 SER 78 HB3 0.10 -0.00 0.00 -0.04 3.93 3.99 1i17A13 LYS 79 H -0.01 0.23 -0.01 -0.55 8.42 8.08 1i17A13 LYS 79 HA 0.01 0.21 0.49 -0.75 4.32 4.27 1i17A13 LYS 79 HB2 0.00 0.13 0.10 -0.04 1.87 2.07 1i17A13 LYS 79 HB3 -0.02 -0.08 0.11 -0.04 1.79 1.76 1i17A13 LYS 79 HG2 -0.01 -0.05 -0.16 -0.04 1.46 1.21 1i17A13 LYS 79 HG3 0.01 0.05 0.05 -0.04 1.46 1.53 1i17A13 LYS 79 HD2 0.01 0.05 0.02 -0.04 1.69 1.72 1i17A13 LYS 79 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1i17A13 LYS 79 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1i17A13 LYS 79 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1i17A13 LEU 80 H -0.11 0.10 -0.09 -0.55 8.37 7.72 1i17A13 LEU 80 HA -0.15 0.05 0.34 -0.75 4.35 3.84 1i17A13 LEU 80 HB2 -0.22 0.02 0.08 -0.04 1.64 1.49 1i17A13 LEU 80 HB3 -0.94 0.03 -0.04 -0.04 1.64 0.65 1i17A13 LEU 80 HG -0.15 0.06 -0.05 -0.04 1.64 1.46 1i17A13 LEU 80 HD13 -0.21 -0.01 -0.19 -0.04 0.93 0.48 1i17A13 LEU 80 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.80 1i17A13 HIS 81 H -0.29 0.08 -0.41 -0.55 8.41 7.25 1i17A13 HIS 81 HA -0.36 -0.04 0.15 -0.75 4.63 3.63 1i17A13 HIS 81 HB2 -0.15 -0.08 0.01 -0.04 3.26 2.99 1i17A13 HIS 81 HB3 -0.14 0.30 0.01 -0.04 3.20 3.34 1i17A13 HIS 81 HD2 -0.26 -0.16 0.04 -0.04 6.97 6.54 1i17A13 HIS 81 HE1 -0.58 0.05 -0.09 -0.04 7.75 7.08 1i17A13 GLN 82 H 0.01 0.35 -0.18 -0.55 8.47 8.10 1i17A13 GLN 82 HA -0.06 0.05 0.36 -0.75 4.36 3.96 1i17A13 GLN 82 HB2 0.11 0.08 0.17 -0.04 2.15 2.47 1i17A13 GLN 82 HB3 0.31 -0.04 0.02 -0.04 2.02 2.26 1i17A13 GLN 82 HG2 0.07 0.23 0.30 -0.04 2.40 2.96 1i17A13 GLN 82 HG3 0.14 -0.04 0.12 -0.04 2.39 2.56 1i17A13 GLN 82 HE21 0.04 0.58 0.06 -0.04 6.97 7.61 1i17A13 GLN 82 HE22 0.33 -0.10 -0.02 -0.04 7.69 7.86 1i17A13 ARG 83 H 0.08 0.29 -0.06 -0.55 8.46 8.22 1i17A13 ARG 83 HA 0.21 0.04 0.39 -0.75 4.34 4.23 1i17A13 ARG 83 HB2 0.05 0.07 0.14 -0.04 1.90 2.12 1i17A13 ARG 83 HB3 0.10 -0.01 0.02 -0.04 1.80 1.87 1i17A13 ARG 83 HG2 0.10 0.01 0.05 -0.04 1.67 1.79 1i17A13 ARG 83 HG3 0.08 0.05 0.08 -0.04 1.67 1.84 1i17A13 ARG 83 HD2 0.06 -0.03 0.01 -0.04 3.22 3.22 1i17A13 ARG 83 HD3 0.04 0.01 0.01 -0.04 3.22 3.25 1i17A13 VAL 84 H 0.06 0.30 -0.15 -0.55 8.24 7.90 1i17A13 VAL 84 HA 0.03 -0.02 0.42 -0.75 4.13 3.80 1i17A13 VAL 84 HB 0.33 0.12 0.08 -0.04 2.12 2.60 1i17A13 VAL 84 HG13 -0.93 -0.02 -0.04 -0.04 0.97 -0.07 1i17A13 VAL 84 HG23 -0.02 0.03 0.01 -0.04 0.95 0.92 1i17A13 LEU 85 H 0.18 0.74 0.02 -0.55 8.37 8.75 1i17A13 LEU 85 HA 0.26 -0.01 0.39 -0.75 4.35 4.24 1i17A13 LEU 85 HB2 -0.29 0.00 0.04 -0.04 1.64 1.35 1i17A13 LEU 85 HB3 -0.38 0.10 0.10 -0.04 1.64 1.41 1i17A13 LEU 85 HG -0.43 -0.01 -0.15 -0.04 1.64 1.02 1i17A13 LEU 85 HD13 -0.37 -0.02 0.03 -0.04 0.93 0.53 1i17A13 LEU 85 HD23 -0.59 0.00 -0.08 -0.04 0.89 0.18 1i17A13 TRP 86 H -0.09 0.74 -0.00 -0.55 7.97 8.07 1i17A13 TRP 86 HA 0.09 0.00 0.47 -0.75 4.62 4.43 1i17A13 TRP 86 HB2 0.05 0.10 0.12 -0.04 3.23 3.47 1i17A13 TRP 86 HB3 0.03 -0.05 0.01 -0.04 3.23 3.18 1i17A13 TRP 86 HD1 0.01 -0.03 -0.12 -0.04 7.22 7.03 1i17A13 TRP 86 HE1 -0.07 0.01 -0.00 -0.04 10.20 10.09 1i17A13 TRP 86 HE3 -0.01 -0.05 0.04 -0.04 7.59 7.53 1i17A13 TRP 86 HZ2 -1.01 0.01 -0.03 -0.04 7.44 6.37 1i17A13 TRP 86 HZ3 -0.12 0.01 -0.00 -0.04 7.13 6.98 1i17A13 TRP 86 HH2 -1.10 0.02 -0.05 -0.04 7.19 6.01 1i17A13 ARG 87 H 0.28 0.50 -0.16 -0.55 8.46 8.54 1i17A13 ARG 87 HA 0.18 -0.00 0.53 -0.75 4.34 4.29 1i17A13 ARG 87 HB2 0.23 0.02 0.15 -0.04 1.90 2.26 1i17A13 ARG 87 HB3 0.43 0.12 0.22 -0.04 1.80 2.53 1i17A13 ARG 87 HG2 0.15 -0.04 -0.02 -0.04 1.67 1.71 1i17A13 ARG 87 HG3 0.01 -0.02 -0.25 -0.04 1.67 1.38 1i17A13 ARG 87 HD2 0.05 -0.05 0.07 -0.04 3.22 3.26 1i17A13 ARG 87 HD3 0.06 0.02 0.03 -0.04 3.22 3.29 1i17A13 LEU 88 H 0.31 0.63 -0.07 -0.55 8.37 8.70 1i17A13 LEU 88 HA 0.09 -0.04 0.40 -0.75 4.35 4.05 1i17A13 LEU 88 HB2 0.30 0.08 0.12 -0.04 1.64 2.10 1i17A13 LEU 88 HB3 0.17 0.08 0.13 -0.04 1.64 1.99 1i17A13 LEU 88 HG 0.04 -0.10 0.02 -0.04 1.64 1.55 1i17A13 LEU 88 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.88 1i17A13 LEU 88 HD23 0.04 0.00 -0.06 -0.04 0.89 0.83 1i17A13 ILE 89 H 0.10 0.72 0.00 -0.55 8.25 8.52 1i17A13 ILE 89 HA 0.10 -0.01 0.40 -0.75 4.18 3.92 1i17A13 ILE 89 HB 0.20 0.08 0.17 -0.04 1.89 2.30 1i17A13 ILE 89 HG12 0.15 -0.03 0.01 -0.04 1.49 1.57 1i17A13 ILE 89 HG13 -0.04 0.08 0.07 -0.04 1.21 1.28 1i17A13 ILE 89 HG23 0.28 -0.01 -0.11 -0.04 0.93 1.04 1i17A13 ILE 89 HD13 -0.23 -0.02 -0.11 -0.04 0.88 0.48 1i17A13 LYS 90 H 0.19 0.65 -0.16 -0.55 8.42 8.54 1i17A13 LYS 90 HA 0.11 -0.04 0.44 -0.75 4.32 4.09 1i17A13 LYS 90 HB2 0.16 0.04 0.12 -0.04 1.87 2.15 1i17A13 LYS 90 HB3 0.11 0.10 0.18 -0.04 1.79 2.14 1i17A13 LYS 90 HG2 0.05 -0.01 -0.14 -0.04 1.46 1.33 1i17A13 LYS 90 HG3 0.07 -0.05 0.02 -0.04 1.46 1.46 1i17A13 LYS 90 HD2 0.06 -0.01 -0.02 -0.04 1.69 1.68 1i17A13 LYS 90 HD3 0.06 0.01 -0.02 -0.04 1.68 1.69 1i17A13 LYS 90 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.94 1i17A13 LYS 90 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1i17A13 GLU 91 H 0.07 0.69 -0.03 -0.55 8.60 8.78 1i17A13 GLU 91 HA 0.02 -0.03 0.48 -0.75 4.29 4.01 1i17A13 GLU 91 HB2 -0.01 0.15 0.19 -0.04 2.09 2.37 1i17A13 GLU 91 HB3 -0.03 -0.04 0.02 -0.04 1.99 1.89 1i17A13 GLU 91 HG2 -0.03 0.15 0.04 -0.04 2.34 2.45 1i17A13 GLU 91 HG3 -0.15 -0.09 -0.05 -0.04 2.34 2.01 1i17A13 ILE 92 H 0.06 0.63 -0.11 -0.55 8.25 8.28 1i17A13 ILE 92 HA 0.06 -0.00 0.46 -0.75 4.18 3.94 1i17A13 ILE 92 HB 0.08 0.13 0.12 -0.04 1.89 2.18 1i17A13 ILE 92 HG12 0.05 -0.01 -0.02 -0.04 1.49 1.47 1i17A13 ILE 92 HG13 0.04 0.06 -0.00 -0.04 1.21 1.27 1i17A13 ILE 92 HG23 0.10 -0.04 -0.15 -0.04 0.93 0.80 1i17A13 ILE 92 HD13 0.04 -0.04 -0.38 -0.04 0.88 0.47 1i17A13 CYS 93 H 0.09 0.75 0.02 -0.55 8.50 8.81 1i17A13 CYS 93 HA 0.11 -0.03 0.36 -0.75 4.58 4.27 1i17A13 CYS 93 HB2 0.09 0.06 0.16 -0.04 2.97 3.24 1i17A13 CYS 93 HB3 0.07 -0.05 0.10 -0.04 2.97 3.04 1i17A13 SER 94 H 0.08 0.68 -0.15 -0.55 8.46 8.51 1i17A13 SER 94 HA 0.07 -0.05 0.50 -0.75 4.49 4.25 1i17A13 SER 94 HB2 0.05 -0.01 0.10 -0.04 3.95 4.04 1i17A13 SER 94 HB3 0.05 0.10 0.14 -0.04 3.93 4.18 1i17A13 ALA 95 H 0.09 0.48 -0.13 -0.55 8.40 8.29 1i17A13 ALA 95 HA 0.17 -0.05 0.42 -0.75 4.34 4.13 1i17A13 ALA 95 HB3 0.07 0.01 0.13 -0.04 1.41 1.58 1i17A13 LYS 96 H 0.13 0.29 -0.34 -0.55 8.42 7.95 1i17A13 LYS 96 HA 0.10 -0.08 0.40 -0.75 4.32 3.99 1i17A13 LYS 96 HB2 0.14 0.11 0.05 -0.04 1.87 2.13 1i17A13 LYS 96 HB3 0.06 -0.11 -0.01 -0.04 1.79 1.69 1i17A13 LYS 96 HG2 0.10 -0.05 0.04 -0.04 1.46 1.51 1i17A13 LYS 96 HG3 0.13 0.20 0.12 -0.04 1.46 1.87 1i17A13 LYS 96 HD2 0.24 -0.03 -0.03 -0.04 1.69 1.82 1i17A13 LYS 96 HD3 0.17 -0.06 -0.04 -0.04 1.68 1.71 1i17A13 LYS 96 HE2 0.14 0.02 -0.16 -0.04 2.99 2.94 1i17A13 LYS 96 HE3 0.22 -0.09 -0.11 -0.04 2.99 2.97 1i17A13 HIS 97 H 0.03 0.15 0.23 -0.55 8.41 8.28 1i17A13 HIS 97 HA -0.41 0.11 0.70 -0.75 4.63 4.27 1i17A13 HIS 97 HB2 -0.09 -0.02 0.02 -0.04 3.26 3.13 1i17A13 HIS 97 HB3 -0.16 -0.03 -0.03 -0.04 3.20 2.94 1i17A13 HIS 97 HD2 0.30 -0.04 0.00 -0.04 6.97 7.19 1i17A13 HIS 97 HE1 0.10 -0.01 -0.01 -0.04 7.75 7.78 1i17A13 CYS 98 H -2.43 0.21 0.10 -0.55 8.50 5.83 1i17A13 CYS 98 HA -0.84 0.14 0.81 -0.75 4.58 3.94 1i17A13 CYS 98 HB2 -2.85 0.02 0.02 -0.04 2.97 0.12 1i17A13 CYS 98 HB3 -2.35 -0.09 -0.04 -0.04 2.97 0.45 1i17A13 ASP 99 H -0.54 0.19 0.10 -0.55 8.40 7.60 1i17A13 ASP 99 HA -0.19 0.13 0.32 -0.75 4.63 4.14 1i17A13 ASP 99 HB2 -0.16 0.04 0.10 -0.04 2.71 2.65 1i17A13 ASP 99 HB3 -0.14 -0.04 0.08 -0.04 2.70 2.55 1i17A13 PHE 100 H -0.62 0.01 -0.23 -0.55 8.34 6.95 1i17A13 PHE 100 HA 0.01 0.10 0.32 -0.75 4.62 4.30 1i17A13 PHE 100 HB2 0.02 -0.04 0.04 -0.04 3.15 3.13 1i17A13 PHE 100 HB3 -0.03 0.03 0.01 -0.04 3.06 3.03 1i17A13 PHE 100 HD2 0.04 0.07 -0.33 -0.04 7.28 7.02 1i17A13 PHE 100 HE2 0.05 0.17 -0.31 -0.04 7.38 7.24 1i17A13 PHE 100 HZ -0.07 -0.13 -0.02 -0.04 7.32 7.06 1i17A13 TRP 101 H -0.14 0.27 -0.55 -0.55 7.97 7.00 1i17A13 TRP 101 HA 0.17 -0.04 0.42 -0.75 4.62 4.43 1i17A13 TRP 101 HB2 -0.02 0.12 0.13 -0.04 3.23 3.41 1i17A13 TRP 101 HB3 0.03 0.05 0.00 -0.04 3.23 3.27 1i17A13 TRP 101 HD1 0.29 0.03 -0.02 -0.04 7.22 7.47 1i17A13 TRP 101 HE1 0.18 0.34 -0.12 -0.04 10.20 10.57 1i17A13 TRP 101 HE3 -0.03 0.10 0.08 -0.04 7.59 7.70 1i17A13 TRP 101 HZ2 -0.02 0.10 -0.35 -0.04 7.44 7.13 1i17A13 TRP 101 HZ3 -0.71 0.19 0.15 -0.04 7.13 6.72 1i17A13 TRP 101 HH2 -0.17 0.26 0.06 -0.04 7.19 7.29 1i17A13 LEU 102 H 0.26 0.09 0.22 -0.55 8.37 8.39 1i17A13 LEU 102 HA 0.12 0.07 0.49 -0.75 4.35 4.28 1i17A13 LEU 102 HB2 0.09 0.06 -0.06 -0.04 1.64 1.69 1i17A13 LEU 102 HB3 0.07 -0.12 -0.08 -0.04 1.64 1.47 1i17A13 LEU 102 HG 0.17 0.08 0.12 -0.04 1.64 1.98 1i17A13 LEU 102 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.91 1i17A13 LEU 102 HD23 0.10 0.00 -0.05 -0.04 0.89 0.90 1i17A13 GLU 103 H 0.06 0.09 0.13 -0.55 8.60 8.34 1i17A13 GLU 103 HA 0.04 0.14 0.54 -0.75 4.29 4.25 1i17A13 GLU 103 HB2 0.03 -0.08 0.18 -0.04 2.09 2.18 1i17A13 GLU 103 HB3 0.02 0.03 0.03 -0.04 1.99 2.04 1i17A13 GLU 103 HG2 0.05 0.05 0.03 -0.04 2.34 2.43 1i17A13 GLU 103 HG3 0.05 0.01 0.08 -0.04 2.34 2.44 1i17A13 ARG 104 H 0.03 -0.02 0.03 -0.55 8.46 7.95 1i17A13 ARG 104 HA 0.01 0.17 0.57 -0.75 4.34 4.33 1i17A13 ARG 104 HB2 0.01 -0.06 0.07 -0.04 1.90 1.89 1i17A13 ARG 104 HB3 0.01 0.02 0.00 -0.04 1.80 1.78 1i17A13 ARG 104 HG2 0.01 -0.03 -0.39 -0.04 1.67 1.22 1i17A13 ARG 104 HG3 0.00 -0.02 -0.04 -0.04 1.67 1.57 1i17A13 ARG 104 HD2 -0.00 -0.05 0.05 -0.04 3.22 3.18 1i17A13 ARG 104 HD3 -0.01 0.17 0.22 -0.04 3.22 3.56 1i17A13 GLY 105 H 0.02 0.19 0.18 -0.55 8.43 8.28 1i17A13 GLY 105 HA2 0.03 0.07 0.35 -0.51 4.01 3.95 1i17A13 GLY 105 HA3 0.02 0.10 0.40 -0.51 4.01 4.02 1i17A13 ALA 106 H 0.02 0.13 0.14 -0.55 8.40 8.14 1i17A13 ALA 106 HA 0.02 0.04 0.52 -0.75 4.34 4.16 1i17A13 ALA 106 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1i17A13 ALA 107 H 0.02 0.07 0.10 -0.55 8.40 8.04 1i17A13 ALA 107 HA 0.01 0.18 0.49 -0.75 4.34 4.27 1i17A13 ALA 107 HB3 0.01 0.04 -0.02 -0.04 1.41 1.40