============================================================================= 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 2.504 18.426 11.200 -99.200 -91.000 PHE 21 1.000 4.084 27.847 21.592 -99.200 -91.000 TYR 28 0.840 -4.667 25.887 21.337 -99.200 -91.000 TYR 29 0.840 3.130 23.199 23.482 -99.200 -91.000 TYR 33 0.840 0.900 18.367 26.944 -99.200 -91.000 TRP 34 1.040 -3.918 16.855 23.583 -99.200 -91.000 TRP6 34 1.020 -5.385 15.962 21.904 -99.200 -91.000 PHE 36 1.000 0.249 22.585 19.459 -99.200 -91.000 TYR 41 0.840 11.868 11.936 6.761 -99.200 -91.000 TYR 42 0.840 13.451 20.172 4.734 -99.200 -91.000 PHE 71 1.000 0.079 22.716 8.334 -99.200 -91.000 HIS 81 0.900 -3.642 23.080 16.779 -99.200 -91.000 TRP 86 1.040 1.276 27.735 10.322 -99.200 -91.000 TRP6 86 1.020 2.660 26.368 8.916 -99.200 -91.000 HIS 97 0.900 22.397 20.867 14.840 -99.200 -91.000 PHE 100 1.000 26.481 21.573 4.395 -99.200 -91.000 TRP 101 1.040 24.725 25.474 7.008 -99.200 -91.000 TRP6 101 1.020 22.786 25.390 8.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i17A17 ARG 1 HA 0.01 -0.09 0.22 -0.75 4.34 3.72 1i17A17 ARG 1 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 1i17A17 ARG 1 HB3 0.01 -0.03 0.08 -0.04 1.80 1.82 1i17A17 ARG 1 HG2 0.01 -0.02 0.01 -0.04 1.67 1.62 1i17A17 ARG 1 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.59 1i17A17 ARG 1 HD2 0.01 -0.06 -0.24 -0.04 3.22 2.89 1i17A17 ARG 1 HD3 0.01 0.16 -0.18 -0.04 3.22 3.17 1i17A17 VAL 2 H 0.01 0.05 0.07 -0.55 8.24 7.83 1i17A17 VAL 2 HA 0.02 0.05 0.50 -0.75 4.13 3.94 1i17A17 VAL 2 HB 0.02 -0.00 0.11 -0.04 2.12 2.20 1i17A17 VAL 2 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 1i17A17 VAL 2 HG23 0.03 0.04 0.05 -0.04 0.95 1.03 1i17A17 ALA 3 H 0.03 0.10 0.15 -0.55 8.40 8.13 1i17A17 ALA 3 HA 0.01 0.08 0.57 -0.75 4.34 4.25 1i17A17 ALA 3 HB3 0.03 0.01 -0.00 -0.04 1.41 1.40 1i17A17 GLU 4 H -0.00 0.16 0.15 -0.55 8.60 8.36 1i17A17 GLU 4 HA -0.01 0.14 0.49 -0.75 4.29 4.16 1i17A17 GLU 4 HB2 -0.01 0.02 0.12 -0.04 2.09 2.18 1i17A17 GLU 4 HB3 -0.01 0.04 0.12 -0.04 1.99 2.10 1i17A17 GLU 4 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.24 1i17A17 GLU 4 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 1i17A17 ASN 5 H -0.02 -0.01 -0.44 -0.55 8.53 7.52 1i17A17 ASN 5 HA -0.02 0.20 0.63 -0.75 4.76 4.81 1i17A17 ASN 5 HB2 -0.08 0.01 -0.09 -0.04 2.88 2.67 1i17A17 ASN 5 HB3 -0.16 -0.04 0.10 -0.04 2.79 2.65 1i17A17 ASN 5 HD21 -0.72 -0.02 0.04 -0.04 7.03 6.29 1i17A17 ASN 5 HD22 -0.59 -0.02 -0.04 -0.04 7.74 7.05 1i17A17 ARG 6 H 0.04 0.27 -0.25 -0.55 8.46 7.97 1i17A17 ARG 6 HA 0.15 0.04 0.55 -0.75 4.34 4.33 1i17A17 ARG 6 HB2 0.09 0.04 0.09 -0.04 1.90 2.08 1i17A17 ARG 6 HB3 0.06 -0.05 0.14 -0.04 1.80 1.91 1i17A17 ARG 6 HG2 0.04 0.14 0.04 -0.04 1.67 1.84 1i17A17 ARG 6 HG3 0.07 -0.08 -0.15 -0.04 1.67 1.47 1i17A17 ARG 6 HD2 0.05 -0.08 -0.01 -0.04 3.22 3.13 1i17A17 ARG 6 HD3 0.03 0.05 -0.09 -0.04 3.22 3.18 1i17A17 PRO 7 HA 0.10 0.11 0.45 -0.51 4.44 4.59 1i17A17 PRO 7 HB2 0.17 0.04 0.11 -0.04 2.28 2.56 1i17A17 PRO 7 HB3 0.03 -0.15 0.11 -0.04 2.02 1.97 1i17A17 PRO 7 HG2 0.03 0.06 0.10 -0.04 2.03 2.18 1i17A17 PRO 7 HG3 -0.03 0.03 0.08 -0.04 2.03 2.06 1i17A17 PRO 7 HD2 0.11 0.09 0.22 -0.04 3.68 4.06 1i17A17 PRO 7 HD3 0.20 0.13 0.21 -0.04 3.65 4.15 1i17A17 GLY 8 H 0.22 0.78 0.38 -0.55 8.43 9.26 1i17A17 GLY 8 HA2 0.07 -0.07 0.13 -0.51 4.01 3.63 1i17A17 GLY 8 HA3 0.07 0.25 0.26 -0.51 4.01 4.08 1i17A17 ALA 9 H 0.20 0.48 0.05 -0.55 8.40 8.59 1i17A17 ALA 9 HA -0.08 -0.02 0.31 -0.75 4.34 3.79 1i17A17 ALA 9 HB3 0.08 0.01 0.06 -0.04 1.41 1.52 1i17A17 PHE 10 H -0.12 0.09 0.20 -0.55 8.34 7.95 1i17A17 PHE 10 HA 0.04 0.11 0.59 -0.75 4.62 4.61 1i17A17 PHE 10 HB2 -0.03 -0.02 0.09 -0.04 3.15 3.15 1i17A17 PHE 10 HB3 -0.01 -0.03 -0.03 -0.04 3.06 2.95 1i17A17 PHE 10 HD2 -0.07 0.02 0.04 -0.04 7.28 7.22 1i17A17 PHE 10 HE2 -0.24 -0.03 0.00 -0.04 7.38 7.08 1i17A17 PHE 10 HZ -0.64 -0.03 -0.03 -0.04 7.32 6.58 1i17A17 ILE 11 H 0.18 0.62 0.24 -0.55 8.25 8.74 1i17A17 ILE 11 HA 0.10 0.16 0.74 -0.75 4.18 4.43 1i17A17 ILE 11 HB 0.10 -0.15 0.04 -0.04 1.89 1.84 1i17A17 ILE 11 HG12 0.10 0.09 -0.14 -0.04 1.49 1.50 1i17A17 ILE 11 HG13 0.17 0.02 -0.46 -0.04 1.21 0.90 1i17A17 ILE 11 HG23 0.07 -0.00 -0.10 -0.04 0.93 0.85 1i17A17 ILE 11 HD13 0.15 -0.02 -0.23 -0.04 0.88 0.75 1i17A17 LYS 12 H 0.07 0.28 -0.03 -0.55 8.42 8.19 1i17A17 LYS 12 HA 0.03 0.02 0.80 -0.75 4.32 4.42 1i17A17 LYS 12 HB2 0.04 -0.01 0.15 -0.04 1.87 2.02 1i17A17 LYS 12 HB3 0.03 0.16 0.03 -0.04 1.79 1.96 1i17A17 LYS 12 HG2 -0.09 0.06 -0.31 -0.04 1.46 1.07 1i17A17 LYS 12 HG3 0.03 -0.11 -0.14 -0.04 1.46 1.20 1i17A17 LYS 12 HD2 0.01 -0.07 -0.01 -0.04 1.69 1.59 1i17A17 LYS 12 HD3 -0.06 0.20 -0.06 -0.04 1.68 1.73 1i17A17 LYS 12 HE2 -0.30 0.01 -0.03 -0.04 2.99 2.62 1i17A17 LYS 12 HE3 0.09 -0.10 -0.02 -0.04 2.99 2.92 1i17A17 GLN 13 H 0.06 0.15 0.19 -0.55 8.47 8.33 1i17A17 GLN 13 HA 0.06 0.16 0.66 -0.75 4.36 4.48 1i17A17 GLN 13 HB2 0.07 -0.06 0.09 -0.04 2.15 2.21 1i17A17 GLN 13 HB3 0.06 0.04 0.05 -0.04 2.02 2.13 1i17A17 GLN 13 HG2 0.05 0.04 -0.07 -0.04 2.40 2.38 1i17A17 GLN 13 HG3 0.06 -0.02 -0.04 -0.04 2.39 2.35 1i17A17 GLN 13 HE21 0.05 -0.00 -0.05 -0.04 6.97 6.93 1i17A17 GLN 13 HE22 0.04 0.02 -0.04 -0.04 7.69 7.67 1i17A17 GLY 14 H 0.09 0.05 -0.02 -0.55 8.43 8.01 1i17A17 GLY 14 HA2 0.15 0.22 0.20 -0.51 4.01 4.06 1i17A17 GLY 14 HA3 0.14 0.11 0.40 -0.51 4.01 4.15 1i17A17 ARG 15 H 0.12 -0.07 -0.26 -0.55 8.46 7.70 1i17A17 ARG 15 HA 0.11 0.06 0.41 -0.75 4.34 4.16 1i17A17 ARG 15 HB2 0.07 0.01 -0.04 -0.04 1.90 1.91 1i17A17 ARG 15 HB3 0.08 -0.04 0.01 -0.04 1.80 1.81 1i17A17 ARG 15 HG2 0.04 0.03 -0.40 -0.04 1.67 1.31 1i17A17 ARG 15 HG3 0.04 0.01 -0.06 -0.04 1.67 1.61 1i17A17 ARG 15 HD2 0.02 0.02 -0.08 -0.04 3.22 3.14 1i17A17 ARG 15 HD3 0.04 -0.00 -0.05 -0.04 3.22 3.16 1i17A17 LYS 16 H -0.01 0.13 0.09 -0.55 8.42 8.08 1i17A17 LYS 16 HA -0.09 0.04 0.51 -0.75 4.32 4.03 1i17A17 LYS 16 HB2 -0.83 0.02 0.11 -0.04 1.87 1.14 1i17A17 LYS 16 HB3 -0.27 -0.03 0.18 -0.04 1.79 1.64 1i17A17 LYS 16 HG2 -0.24 0.09 -0.05 -0.04 1.46 1.22 1i17A17 LYS 16 HG3 -1.06 -0.02 0.01 -0.04 1.46 0.36 1i17A17 LYS 16 HD2 -1.03 -0.00 0.04 -0.04 1.69 0.66 1i17A17 LYS 16 HD3 -0.33 -0.04 0.03 -0.04 1.68 1.30 1i17A17 LYS 16 HE2 -0.18 -0.06 0.05 -0.04 2.99 2.76 1i17A17 LYS 16 HE3 -0.44 0.08 0.10 -0.04 2.99 2.69 1i17A17 LEU 17 H 0.32 0.19 0.15 -0.55 8.37 8.48 1i17A17 LEU 17 HA 0.02 0.09 0.41 -0.75 4.35 4.11 1i17A17 LEU 17 HB2 -0.10 -0.03 -0.01 -0.04 1.64 1.46 1i17A17 LEU 17 HB3 -0.07 -0.06 0.01 -0.04 1.64 1.47 1i17A17 LEU 17 HG 0.13 0.18 0.01 -0.04 1.64 1.91 1i17A17 LEU 17 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1i17A17 LEU 17 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81 1i17A17 ASP 18 H -0.06 0.19 0.02 -0.55 8.40 8.00 1i17A17 ASP 18 HA -0.04 0.13 0.74 -0.75 4.63 4.71 1i17A17 ASP 18 HB2 -0.02 0.08 -0.06 -0.04 2.71 2.66 1i17A17 ASP 18 HB3 -0.04 -0.00 0.14 -0.04 2.70 2.76 1i17A17 ILE 19 H -0.19 0.29 -0.01 -0.55 8.25 7.78 1i17A17 ILE 19 HA -0.29 0.14 0.68 -0.75 4.18 3.95 1i17A17 ILE 19 HB -0.97 -0.03 -0.07 -0.04 1.89 0.78 1i17A17 ILE 19 HG12 -0.27 0.07 -0.05 -0.04 1.49 1.19 1i17A17 ILE 19 HG13 -0.26 -0.08 -0.50 -0.04 1.21 0.33 1i17A17 ILE 19 HG23 -1.00 -0.01 -0.35 -0.04 0.93 -0.48 1i17A17 ILE 19 HD13 -0.25 0.02 -0.09 -0.04 0.88 0.52 1i17A17 ASP 20 H -0.25 0.24 0.03 -0.55 8.40 7.88 1i17A17 ASP 20 HA -0.08 0.04 0.80 -0.75 4.63 4.64 1i17A17 ASP 20 HB2 -0.06 0.05 0.05 -0.04 2.71 2.70 1i17A17 ASP 20 HB3 -0.09 0.06 0.15 -0.04 2.70 2.78 1i17A17 PHE 21 H 0.07 0.21 0.05 -0.55 8.34 8.12 1i17A17 PHE 21 HA -0.01 0.19 0.61 -0.75 4.62 4.66 1i17A17 PHE 21 HB2 0.03 -0.12 -0.08 -0.04 3.15 2.94 1i17A17 PHE 21 HB3 0.04 -0.02 -0.02 -0.04 3.06 3.01 1i17A17 PHE 21 HD2 -0.03 -0.00 -0.03 -0.04 7.28 7.18 1i17A17 PHE 21 HE2 -0.42 0.06 -0.03 -0.04 7.38 6.95 1i17A17 PHE 21 HZ -0.99 0.04 -0.08 -0.04 7.32 6.25 1i17A17 GLY 22 H 0.16 0.02 0.03 -0.55 8.43 8.09 1i17A17 GLY 22 HA2 0.07 0.11 0.30 -0.51 4.01 3.98 1i17A17 GLY 22 HA3 0.09 0.22 0.62 -0.51 4.01 4.43 1i17A17 ALA 23 H 0.06 0.25 0.12 -0.55 8.40 8.28 1i17A17 ALA 23 HA 0.06 0.09 0.25 -0.75 4.34 3.99 1i17A17 ALA 23 HB3 0.04 0.05 0.11 -0.04 1.41 1.56 1i17A17 GLU 24 H 0.06 0.09 -0.15 -0.55 8.60 8.06 1i17A17 GLU 24 HA 0.07 0.13 0.50 -0.75 4.29 4.24 1i17A17 GLU 24 HB2 0.05 -0.05 0.05 -0.04 2.09 2.11 1i17A17 GLU 24 HB3 0.04 0.04 -0.02 -0.04 1.99 2.01 1i17A17 GLU 24 HG2 0.04 0.06 0.03 -0.04 2.34 2.43 1i17A17 GLU 24 HG3 0.04 -0.06 0.05 -0.04 2.34 2.33 1i17A17 GLY 25 H 0.10 0.11 -0.22 -0.55 8.43 7.87 1i17A17 GLY 25 HA2 0.06 0.05 0.30 -0.51 4.01 3.91 1i17A17 GLY 25 HA3 0.07 0.08 0.20 -0.51 4.01 3.85 1i17A17 ASN 26 H 0.16 0.66 -0.09 -0.55 8.53 8.72 1i17A17 ASN 26 HA 0.30 0.08 0.50 -0.75 4.76 4.88 1i17A17 ASN 26 HB2 0.12 0.08 0.03 -0.04 2.88 3.07 1i17A17 ASN 26 HB3 0.13 0.07 0.01 -0.04 2.79 2.95 1i17A17 ASN 26 HD21 0.07 0.08 -0.11 -0.04 7.03 7.03 1i17A17 ASN 26 HD22 0.07 -0.07 -0.02 -0.04 7.74 7.68 1i17A17 ARG 27 H 0.11 0.29 -0.24 -0.55 8.46 8.06 1i17A17 ARG 27 HA 0.07 0.05 0.43 -0.75 4.34 4.14 1i17A17 ARG 27 HB2 0.09 0.13 0.21 -0.04 1.90 2.28 1i17A17 ARG 27 HB3 0.07 -0.01 0.02 -0.04 1.80 1.84 1i17A17 ARG 27 HG2 0.05 -0.01 0.05 -0.04 1.67 1.72 1i17A17 ARG 27 HG3 0.07 -0.01 0.10 -0.04 1.67 1.79 1i17A17 ARG 27 HD2 0.06 0.04 0.04 -0.04 3.22 3.32 1i17A17 ARG 27 HD3 0.05 -0.02 0.02 -0.04 3.22 3.23 1i17A17 TYR 28 H 0.18 0.45 -0.11 -0.55 8.29 8.25 1i17A17 TYR 28 HA 0.01 0.05 0.39 -0.75 4.56 4.25 1i17A17 TYR 28 HB2 0.01 0.04 0.06 -0.04 3.06 3.13 1i17A17 TYR 28 HB3 -0.02 0.02 0.12 -0.04 2.98 3.06 1i17A17 TYR 28 HD2 0.07 0.04 -0.11 -0.04 7.15 7.11 1i17A17 TYR 28 HE2 -0.15 0.04 -0.06 -0.04 6.85 6.64 1i17A17 TYR 29 H 0.09 0.68 -0.03 -0.55 8.29 8.47 1i17A17 TYR 29 HA -0.29 -0.03 0.37 -0.75 4.56 3.86 1i17A17 TYR 29 HB2 -0.83 -0.02 0.10 -0.04 3.06 2.27 1i17A17 TYR 29 HB3 -0.18 0.08 0.17 -0.04 2.98 3.01 1i17A17 TYR 29 HD2 -0.89 0.01 -0.09 -0.04 7.15 6.14 1i17A17 TYR 29 HE2 -0.39 0.11 -0.03 -0.04 6.85 6.51 1i17A17 ALA 30 H 0.10 0.55 -0.09 -0.55 8.40 8.41 1i17A17 ALA 30 HA -0.02 0.01 0.37 -0.75 4.34 3.94 1i17A17 ALA 30 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 1i17A17 ALA 31 H -0.06 0.29 -0.48 -0.55 8.40 7.60 1i17A17 ALA 31 HA 0.04 0.08 0.71 -0.75 4.34 4.42 1i17A17 ALA 31 HB3 -0.06 0.00 0.10 -0.04 1.41 1.41 1i17A17 ASN 32 H -0.25 0.41 0.08 -0.55 8.53 8.22 1i17A17 ASN 32 HA -0.13 0.14 0.77 -0.75 4.76 4.79 1i17A17 ASN 32 HB2 -0.76 0.05 -0.00 -0.04 2.88 2.13 1i17A17 ASN 32 HB3 -0.64 -0.08 0.11 -0.04 2.79 2.14 1i17A17 ASN 32 HD21 -0.94 0.42 0.08 -0.04 7.03 6.55 1i17A17 ASN 32 HD22 -0.39 -0.05 -0.05 -0.04 7.74 7.20 1i17A17 TYR 33 H -0.22 0.56 0.09 -0.55 8.29 8.17 1i17A17 TYR 33 HA -0.80 -0.04 0.29 -0.75 4.56 3.25 1i17A17 TYR 33 HB2 -0.55 -0.00 -0.06 -0.04 3.06 2.40 1i17A17 TYR 33 HB3 -1.35 0.10 0.05 -0.04 2.98 1.74 1i17A17 TYR 33 HD2 -0.13 0.14 -0.29 -0.04 7.15 6.84 1i17A17 TYR 33 HE2 0.01 0.09 0.01 -0.04 6.85 6.91 1i17A17 TRP 34 H -0.60 0.10 -0.37 -0.55 7.97 6.55 1i17A17 TRP 34 HA -0.14 0.08 0.36 -0.75 4.62 4.17 1i17A17 TRP 34 HB2 -0.20 0.01 0.03 -0.04 3.23 3.02 1i17A17 TRP 34 HB3 -0.52 0.01 0.06 -0.04 3.23 2.74 1i17A17 TRP 34 HD1 -0.61 0.01 -0.10 -0.04 7.22 6.49 1i17A17 TRP 34 HE1 -0.24 0.08 0.11 -0.04 10.20 10.11 1i17A17 TRP 34 HE3 -0.11 0.02 -0.21 -0.04 7.59 7.25 1i17A17 TRP 34 HZ2 -0.14 -0.02 0.01 -0.04 7.44 7.25 1i17A17 TRP 34 HZ3 -0.08 -0.01 -0.04 -0.04 7.13 6.96 1i17A17 TRP 34 HH2 -0.08 -0.03 -0.01 -0.04 7.19 7.03 1i17A17 GLN 35 H -1.13 0.42 -0.19 -0.55 8.47 7.03 1i17A17 GLN 35 HA -0.54 0.03 0.45 -0.75 4.36 3.54 1i17A17 GLN 35 HB2 -0.87 0.03 0.01 -0.04 2.15 1.28 1i17A17 GLN 35 HB3 -0.62 -0.06 -0.01 -0.04 2.02 1.29 1i17A17 GLN 35 HG2 -2.15 -0.02 0.01 -0.04 2.40 0.21 1i17A17 GLN 35 HG3 -2.58 0.08 0.09 -0.04 2.39 -0.06 1i17A17 GLN 35 HE21 -0.99 0.09 0.01 -0.04 6.97 6.03 1i17A17 GLN 35 HE22 -0.65 -0.09 -0.01 -0.04 7.69 6.89 1i17A17 PHE 36 H 0.14 0.26 -0.23 -0.55 8.34 7.95 1i17A17 PHE 36 HA -0.20 0.00 0.31 -0.75 4.62 3.97 1i17A17 PHE 36 HB2 0.09 0.16 0.03 -0.04 3.15 3.39 1i17A17 PHE 36 HB3 0.04 0.09 -0.02 -0.04 3.06 3.13 1i17A17 PHE 36 HD2 -0.12 0.08 -0.05 -0.04 7.28 7.15 1i17A17 PHE 36 HE2 -0.12 -0.07 -0.28 -0.04 7.38 6.88 1i17A17 PHE 36 HZ 0.33 -0.10 -0.12 -0.04 7.32 7.39 1i17A17 PRO 37 HA -0.07 0.00 0.52 -0.51 4.44 4.38 1i17A17 PRO 37 HB2 -0.05 0.17 0.00 -0.04 2.28 2.37 1i17A17 PRO 37 HB3 -0.55 -0.04 0.08 -0.04 2.02 1.47 1i17A17 PRO 37 HG2 -0.13 0.03 0.03 -0.04 2.03 1.91 1i17A17 PRO 37 HG3 -0.83 0.03 0.04 -0.04 2.03 1.24 1i17A17 PRO 37 HD2 -0.05 0.04 0.19 -0.04 3.68 3.82 1i17A17 PRO 37 HD3 -0.76 0.15 0.16 -0.04 3.65 3.16 1i17A17 ASP 38 H 0.05 0.39 0.48 -0.55 8.40 8.76 1i17A17 ASP 38 HA 0.08 0.15 0.74 -0.75 4.63 4.85 1i17A17 ASP 38 HB2 0.09 -0.06 0.17 -0.04 2.71 2.87 1i17A17 ASP 38 HB3 0.07 -0.09 0.30 -0.04 2.70 2.93 1i17A17 GLY 39 H 0.07 0.37 0.31 -0.55 8.43 8.63 1i17A17 GLY 39 HA2 0.07 0.20 0.64 -0.51 4.01 4.40 1i17A17 GLY 39 HA3 0.08 0.01 0.30 -0.51 4.01 3.89 1i17A17 ILE 40 H 0.11 0.26 0.07 -0.55 8.25 8.14 1i17A17 ILE 40 HA 0.21 0.18 0.68 -0.75 4.18 4.50 1i17A17 ILE 40 HB 0.13 -0.04 -0.05 -0.04 1.89 1.89 1i17A17 ILE 40 HG12 0.33 0.05 -0.10 -0.04 1.49 1.73 1i17A17 ILE 40 HG13 0.16 -0.08 -0.61 -0.04 1.21 0.63 1i17A17 ILE 40 HG23 0.15 0.04 -0.40 -0.04 0.93 0.69 1i17A17 ILE 40 HD13 0.15 -0.00 -0.08 -0.04 0.88 0.91 1i17A17 TYR 41 H 0.27 0.77 0.05 -0.55 8.29 8.83 1i17A17 TYR 41 HA 0.08 0.03 0.55 -0.75 4.56 4.46 1i17A17 TYR 41 HB2 0.06 -0.00 0.02 -0.04 3.06 3.09 1i17A17 TYR 41 HB3 0.07 0.08 0.14 -0.04 2.98 3.23 1i17A17 TYR 41 HD2 0.05 0.01 -0.19 -0.04 7.15 6.97 1i17A17 TYR 41 HE2 0.02 -0.01 -0.10 -0.04 6.85 6.71 1i17A17 TYR 42 H -0.11 0.33 0.22 -0.55 8.29 8.18 1i17A17 TYR 42 HA -0.25 -0.00 0.57 -0.75 4.56 4.13 1i17A17 TYR 42 HB2 -0.01 0.06 -0.28 -0.04 3.06 2.80 1i17A17 TYR 42 HB3 -0.03 0.07 -0.08 -0.04 2.98 2.89 1i17A17 TYR 42 HD2 -0.01 0.00 -0.11 -0.04 7.15 6.99 1i17A17 TYR 42 HE2 0.03 0.04 -0.11 -0.04 6.85 6.77 1i17A17 GLU 43 H -0.92 0.19 -0.00 -0.55 8.60 7.32 1i17A17 GLU 43 HA -0.36 0.12 0.79 -0.75 4.29 4.09 1i17A17 GLU 43 HB2 -0.30 0.00 0.13 -0.04 2.09 1.89 1i17A17 GLU 43 HB3 -0.21 0.07 0.05 -0.04 1.99 1.87 1i17A17 GLU 43 HG2 -0.24 0.08 -0.09 -0.04 2.34 2.06 1i17A17 GLU 43 HG3 -0.48 -0.10 -0.39 -0.04 2.34 1.32 1i17A17 GLY 44 H -0.46 0.16 -0.03 -0.55 8.43 7.55 1i17A17 GLY 44 HA2 -0.20 0.12 0.47 -0.51 4.01 3.89 1i17A17 GLY 44 HA3 0.02 0.01 0.24 -0.51 4.01 3.77 1i17A17 CYS 45 H -0.04 0.04 0.03 -0.55 8.50 7.97 1i17A17 CYS 45 HA 0.26 -0.01 0.37 -0.75 4.58 4.44 1i17A17 CYS 45 HB2 -0.14 0.01 0.04 -0.04 2.97 2.84 1i17A17 CYS 45 HB3 0.04 0.00 -0.12 -0.04 2.97 2.85 1i17A17 SER 46 H 0.28 0.03 0.17 -0.55 8.46 8.39 1i17A17 SER 46 HA 0.06 0.15 0.66 -0.75 4.49 4.60 1i17A17 SER 46 HB2 -0.01 -0.00 0.02 -0.04 3.95 3.92 1i17A17 SER 46 HB3 0.02 0.16 -0.10 -0.04 3.93 3.97 1i17A17 GLU 47 H -0.05 0.13 0.24 -0.55 8.60 8.38 1i17A17 GLU 47 HA -0.60 0.21 0.74 -0.75 4.29 3.88 1i17A17 GLU 47 HB2 -0.18 -0.02 0.13 -0.04 2.09 1.97 1i17A17 GLU 47 HB3 -0.14 0.14 -0.07 -0.04 1.99 1.88 1i17A17 GLU 47 HG2 -0.05 0.02 0.03 -0.04 2.34 2.30 1i17A17 GLU 47 HG3 -0.06 -0.18 -0.08 -0.04 2.34 1.98 1i17A17 ALA 48 H -0.46 0.22 0.14 -0.55 8.40 7.75 1i17A17 ALA 48 HA -0.03 0.10 0.20 -0.75 4.34 3.85 1i17A17 ALA 48 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 1i17A17 ASN 49 H -0.04 0.01 -0.39 -0.55 8.53 7.56 1i17A17 ASN 49 HA 0.05 0.08 0.46 -0.75 4.76 4.60 1i17A17 ASN 49 HB2 0.01 -0.03 0.01 -0.04 2.88 2.83 1i17A17 ASN 49 HB3 0.02 0.03 0.02 -0.04 2.79 2.82 1i17A17 ASN 49 HD21 -0.02 -0.01 -0.00 -0.04 7.03 6.95 1i17A17 ASN 49 HD22 -0.01 0.03 -0.00 -0.04 7.74 7.72 1i17A17 VAL 50 H 0.15 0.42 -0.14 -0.55 8.24 8.12 1i17A17 VAL 50 HA 0.16 -0.01 0.59 -0.75 4.13 4.12 1i17A17 VAL 50 HB 0.45 -0.00 0.18 -0.04 2.12 2.70 1i17A17 VAL 50 HG13 0.30 0.03 -0.19 -0.04 0.97 1.07 1i17A17 VAL 50 HG23 0.13 0.01 0.09 -0.04 0.95 1.13 1i17A17 THR 51 H 0.09 0.08 0.21 -0.55 8.28 8.11 1i17A17 THR 51 HA -0.29 0.24 0.62 -0.75 4.39 4.21 1i17A17 THR 51 HB -0.27 -0.06 0.20 -0.04 4.32 4.15 1i17A17 THR 51 HG23 -0.04 0.09 0.05 -0.04 1.22 1.28 1i17A17 LYS 52 H -0.97 0.21 0.18 -0.55 8.42 7.29 1i17A17 LYS 52 HA -0.52 0.15 0.63 -0.75 4.32 3.82 1i17A17 LYS 52 HB2 -1.57 0.06 0.18 -0.04 1.87 0.50 1i17A17 LYS 52 HB3 -0.52 -0.04 0.16 -0.04 1.79 1.35 1i17A17 LYS 52 HG2 -0.13 -0.05 -0.10 -0.04 1.46 1.15 1i17A17 LYS 52 HG3 -0.04 0.11 0.13 -0.04 1.46 1.62 1i17A17 LYS 52 HD2 -0.01 -0.02 0.07 -0.04 1.69 1.68 1i17A17 LYS 52 HD3 -0.11 -0.06 0.03 -0.04 1.68 1.50 1i17A17 LYS 52 HE2 0.04 -0.11 0.07 -0.04 2.99 2.95 1i17A17 LYS 52 HE3 0.19 0.23 0.07 -0.04 2.99 3.44 1i17A17 GLU 53 H -0.24 0.10 -0.01 -0.55 8.60 7.90 1i17A17 GLU 53 HA -0.06 0.11 0.39 -0.75 4.29 3.97 1i17A17 GLU 53 HB2 -0.08 -0.05 0.09 -0.04 2.09 2.00 1i17A17 GLU 53 HB3 -0.05 0.07 0.02 -0.04 1.99 1.98 1i17A17 GLU 53 HG2 -0.08 0.06 0.05 -0.04 2.34 2.33 1i17A17 GLU 53 HG3 -0.13 -0.05 0.10 -0.04 2.34 2.22 1i17A17 MET 54 H -0.04 -0.02 -0.33 -0.55 8.47 7.53 1i17A17 MET 54 HA 0.03 0.08 0.47 -0.75 4.52 4.34 1i17A17 MET 54 HB2 0.08 0.02 0.14 -0.04 2.15 2.35 1i17A17 MET 54 HB3 0.09 0.06 -0.01 -0.04 2.03 2.13 1i17A17 MET 54 HG2 0.03 0.06 0.05 -0.04 2.63 2.73 1i17A17 MET 54 HG3 0.01 -0.06 0.07 -0.04 2.56 2.53 1i17A17 MET 54 HE3 0.07 0.01 -0.01 -0.04 2.10 2.13 1i17A17 LEU 55 H 0.13 0.53 -0.13 -0.55 8.37 8.36 1i17A17 LEU 55 HA 0.25 -0.03 0.28 -0.75 4.35 4.11 1i17A17 LEU 55 HB2 0.43 0.01 0.02 -0.04 1.64 2.06 1i17A17 LEU 55 HB3 0.40 0.11 0.15 -0.04 1.64 2.26 1i17A17 LEU 55 HG 0.39 -0.11 -0.02 -0.04 1.64 1.86 1i17A17 LEU 55 HD13 0.19 -0.02 -0.09 -0.04 0.93 0.98 1i17A17 LEU 55 HD23 0.28 0.05 -0.21 -0.04 0.89 0.96 1i17A17 VAL 56 H 0.10 0.68 -0.02 -0.55 8.24 8.45 1i17A17 VAL 56 HA 0.08 0.08 0.30 -0.75 4.13 3.83 1i17A17 VAL 56 HB 0.02 -0.01 0.06 -0.04 2.12 2.15 1i17A17 VAL 56 HG13 0.03 -0.03 -0.16 -0.04 0.97 0.77 1i17A17 VAL 56 HG23 0.07 0.08 -0.03 -0.04 0.95 1.03 1i17A17 THR 57 H 0.02 0.38 -0.20 -0.55 8.28 7.93 1i17A17 THR 57 HA -0.01 0.01 0.46 -0.75 4.39 4.09 1i17A17 THR 57 HB 0.01 0.11 0.16 -0.04 4.32 4.55 1i17A17 THR 57 HG23 -0.02 -0.02 -0.05 -0.04 1.22 1.09 1i17A17 SER 58 H 0.04 0.62 -0.07 -0.55 8.46 8.51 1i17A17 SER 58 HA -0.00 -0.01 0.43 -0.75 4.49 4.15 1i17A17 SER 58 HB2 0.19 0.06 0.10 -0.04 3.95 4.25 1i17A17 SER 58 HB3 0.16 -0.05 0.03 -0.04 3.93 4.03 1i17A17 CYS 59 H -0.12 0.70 -0.16 -0.55 8.50 8.37 1i17A17 CYS 59 HA -1.23 -0.04 0.44 -0.75 4.58 2.99 1i17A17 CYS 59 HB2 -0.23 -0.02 0.07 -0.04 2.97 2.75 1i17A17 CYS 59 HB3 -0.08 0.21 0.20 -0.04 2.97 3.26 1i17A17 VAL 60 H -0.05 0.51 -0.09 -0.55 8.24 8.06 1i17A17 VAL 60 HA 0.16 0.00 0.43 -0.75 4.13 3.97 1i17A17 VAL 60 HB -0.01 0.15 0.19 -0.04 2.12 2.41 1i17A17 VAL 60 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.80 1i17A17 VAL 60 HG23 0.12 0.01 0.01 -0.04 0.95 1.05 1i17A17 ASN 61 H -0.05 0.49 -0.20 -0.55 8.53 8.22 1i17A17 ASN 61 HA -0.04 -0.01 0.51 -0.75 4.76 4.48 1i17A17 ASN 61 HB2 -0.03 0.10 0.18 -0.04 2.88 3.09 1i17A17 ASN 61 HB3 -0.01 -0.04 0.01 -0.04 2.79 2.71 1i17A17 ASN 61 HD21 -0.04 0.52 0.03 -0.04 7.03 7.50 1i17A17 ASN 61 HD22 -0.05 -0.08 -0.03 -0.04 7.74 7.53 1i17A17 ALA 62 H -0.12 0.66 -0.04 -0.55 8.40 8.36 1i17A17 ALA 62 HA 0.03 0.00 0.45 -0.75 4.34 4.07 1i17A17 ALA 62 HB3 -0.12 0.04 -0.04 -0.04 1.41 1.25 1i17A17 THR 63 H -0.02 0.65 -0.11 -0.55 8.28 8.25 1i17A17 THR 63 HA 0.05 0.16 0.47 -0.75 4.39 4.31 1i17A17 THR 63 HB 0.28 0.06 0.13 -0.04 4.32 4.74 1i17A17 THR 63 HG23 0.28 -0.00 -0.04 -0.04 1.22 1.41 1i17A17 GLN 64 H 0.19 0.48 -0.18 -0.55 8.47 8.42 1i17A17 GLN 64 HA 0.38 -0.03 0.39 -0.75 4.36 4.35 1i17A17 GLN 64 HB2 0.03 0.18 0.19 -0.04 2.15 2.51 1i17A17 GLN 64 HB3 0.03 -0.06 -0.02 -0.04 2.02 1.94 1i17A17 GLN 64 HG2 -0.19 -0.08 0.02 -0.04 2.40 2.11 1i17A17 GLN 64 HG3 0.08 0.12 0.09 -0.04 2.39 2.64 1i17A17 GLN 64 HE21 -0.13 0.30 -0.33 -0.04 6.97 6.77 1i17A17 GLN 64 HE22 -0.22 -0.08 -0.10 -0.04 7.69 7.25 1i17A17 ALA 65 H 0.07 0.51 -0.09 -0.55 8.40 8.35 1i17A17 ALA 65 HA 0.06 -0.05 0.34 -0.75 4.34 3.93 1i17A17 ALA 65 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1i17A17 ALA 66 H 0.05 0.67 -0.13 -0.55 8.40 8.44 1i17A17 ALA 66 HA 0.00 0.01 0.47 -0.75 4.34 4.07 1i17A17 ALA 66 HB3 -0.01 0.06 -0.18 -0.04 1.41 1.24 1i17A17 ASN 67 H -0.03 0.61 -0.15 -0.55 8.53 8.41 1i17A17 ASN 67 HA -0.26 0.10 0.73 -0.75 4.76 4.58 1i17A17 ASN 67 HB2 -0.83 0.09 0.14 -0.04 2.88 2.25 1i17A17 ASN 67 HB3 -0.94 -0.13 0.17 -0.04 2.79 1.85 1i17A17 ASN 67 HD21 -0.37 0.46 0.15 -0.04 7.03 7.23 1i17A17 ASN 67 HD22 -0.47 0.37 0.07 -0.04 7.74 7.68 1i17A17 GLN 68 H 0.01 0.35 -0.36 -0.55 8.47 7.92 1i17A17 GLN 68 HA 0.24 0.07 0.36 -0.75 4.36 4.27 1i17A17 GLN 68 HB2 0.03 -0.03 0.11 -0.04 2.15 2.23 1i17A17 GLN 68 HB3 0.06 -0.05 -0.00 -0.04 2.02 1.99 1i17A17 GLN 68 HG2 0.10 -0.07 0.00 -0.04 2.40 2.39 1i17A17 GLN 68 HG3 0.07 0.25 0.09 -0.04 2.39 2.77 1i17A17 GLN 68 HE21 0.03 0.59 0.20 -0.04 6.97 7.75 1i17A17 GLN 68 HE22 0.03 -0.10 0.06 -0.04 7.69 7.63 1i17A17 ALA 69 H -0.02 0.19 -0.10 -0.55 8.40 7.92 1i17A17 ALA 69 HA 0.01 0.04 0.38 -0.75 4.34 4.02 1i17A17 ALA 69 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 1i17A17 GLU 70 H -0.16 0.17 -0.24 -0.55 8.60 7.83 1i17A17 GLU 70 HA -0.10 0.01 0.37 -0.75 4.29 3.82 1i17A17 GLU 70 HB2 -0.43 0.16 0.15 -0.04 2.09 1.94 1i17A17 GLU 70 HB3 -0.22 0.00 -0.01 -0.04 1.99 1.73 1i17A17 GLU 70 HG2 -0.09 -0.06 0.05 -0.04 2.34 2.20 1i17A17 GLU 70 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 1i17A17 PHE 71 H -0.33 0.46 -0.10 -0.55 8.34 7.82 1i17A17 PHE 71 HA 0.01 -0.01 0.52 -0.75 4.62 4.39 1i17A17 PHE 71 HB2 0.10 0.11 0.16 -0.04 3.15 3.48 1i17A17 PHE 71 HB3 0.18 -0.05 0.03 -0.04 3.06 3.19 1i17A17 PHE 71 HD2 0.04 -0.00 -0.07 -0.04 7.28 7.21 1i17A17 PHE 71 HE2 -0.31 0.07 -0.15 -0.04 7.38 6.95 1i17A17 PHE 71 HZ -0.15 -0.01 -0.11 -0.04 7.32 7.01 1i17A17 SER 72 H 0.17 0.62 0.03 -0.55 8.46 8.73 1i17A17 SER 72 HA 0.10 -0.01 0.31 -0.75 4.49 4.14 1i17A17 SER 72 HB2 0.06 0.05 0.13 -0.04 3.95 4.14 1i17A17 SER 72 HB3 0.05 -0.03 -0.02 -0.04 3.93 3.88 1i17A17 ARG 73 H 0.03 0.67 -0.02 -0.55 8.46 8.59 1i17A17 ARG 73 HA 0.02 0.02 0.40 -0.75 4.34 4.02 1i17A17 ARG 73 HB2 0.01 -0.04 0.05 -0.04 1.90 1.88 1i17A17 ARG 73 HB3 0.01 -0.00 0.12 -0.04 1.80 1.88 1i17A17 ARG 73 HG2 -0.02 -0.07 -0.08 -0.04 1.67 1.47 1i17A17 ARG 73 HG3 -0.02 0.10 0.14 -0.04 1.67 1.86 1i17A17 ARG 73 HD2 -0.00 0.00 -0.20 -0.04 3.22 2.98 1i17A17 ARG 73 HD3 -0.00 -0.04 -0.06 -0.04 3.22 3.08 1i17A17 GLU 74 H 0.02 0.36 -0.15 -0.55 8.60 8.27 1i17A17 GLU 74 HA 0.02 0.00 0.61 -0.75 4.29 4.17 1i17A17 GLU 74 HB2 0.00 0.23 0.20 -0.04 2.09 2.48 1i17A17 GLU 74 HB3 0.03 -0.15 0.02 -0.04 1.99 1.84 1i17A17 GLU 74 HG2 0.01 -0.05 0.05 -0.04 2.34 2.32 1i17A17 GLU 74 HG3 -0.03 0.13 0.10 -0.04 2.34 2.50 1i17A17 LYS 75 H 0.07 0.61 -0.00 -0.55 8.42 8.54 1i17A17 LYS 75 HA 0.05 0.07 0.30 -0.75 4.32 4.00 1i17A17 LYS 75 HB2 0.11 0.02 0.10 -0.04 1.87 2.06 1i17A17 LYS 75 HB3 0.08 0.11 0.09 -0.04 1.79 2.03 1i17A17 LYS 75 HG2 0.07 -0.05 -0.04 -0.04 1.46 1.40 1i17A17 LYS 75 HG3 0.04 0.02 -0.11 -0.04 1.46 1.37 1i17A17 LYS 75 HD2 0.05 0.10 0.11 -0.04 1.69 1.91 1i17A17 LYS 75 HD3 0.09 -0.06 0.03 -0.04 1.68 1.69 1i17A17 LYS 75 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 1i17A17 LYS 75 HE3 0.03 0.02 -0.00 -0.04 2.99 2.99 1i17A17 GLN 76 H 0.04 0.29 -0.55 -0.55 8.47 7.69 1i17A17 GLN 76 HA 0.02 -0.00 0.45 -0.75 4.36 4.07 1i17A17 GLN 76 HB2 0.02 0.07 0.05 -0.04 2.15 2.25 1i17A17 GLN 76 HB3 0.02 -0.07 0.07 -0.04 2.02 2.00 1i17A17 GLN 76 HG2 0.03 0.24 0.10 -0.04 2.40 2.72 1i17A17 GLN 76 HG3 0.02 -0.08 0.05 -0.04 2.39 2.33 1i17A17 GLN 76 HE21 0.04 0.51 0.06 -0.04 6.97 7.54 1i17A17 GLN 76 HE22 0.03 -0.10 -0.04 -0.04 7.69 7.55 1i17A17 ASP 77 H 0.03 0.43 -0.10 -0.55 8.40 8.22 1i17A17 ASP 77 HA 0.02 0.12 0.77 -0.75 4.63 4.78 1i17A17 ASP 77 HB2 0.02 0.02 -0.12 -0.04 2.71 2.59 1i17A17 ASP 77 HB3 0.02 0.00 0.09 -0.04 2.70 2.78 1i17A17 SER 78 H 0.03 0.53 0.22 -0.55 8.46 8.70 1i17A17 SER 78 HA 0.02 -0.08 0.41 -0.75 4.49 4.10 1i17A17 SER 78 HB2 0.04 0.07 0.12 -0.04 3.95 4.15 1i17A17 SER 78 HB3 0.04 0.01 -0.20 -0.04 3.93 3.74 1i17A17 LYS 79 H -0.01 -0.00 0.15 -0.55 8.42 8.00 1i17A17 LYS 79 HA 0.01 0.28 0.80 -0.75 4.32 4.65 1i17A17 LYS 79 HB2 0.00 0.22 -0.05 -0.04 1.87 2.01 1i17A17 LYS 79 HB3 -0.02 -0.13 0.19 -0.04 1.79 1.80 1i17A17 LYS 79 HG2 -0.01 -0.07 -0.12 -0.04 1.46 1.22 1i17A17 LYS 79 HG3 0.00 0.06 -0.00 -0.04 1.46 1.48 1i17A17 LYS 79 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.63 1i17A17 LYS 79 HD3 0.00 0.09 -0.00 -0.04 1.68 1.73 1i17A17 LYS 79 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.99 1i17A17 LYS 79 HE3 -0.00 -0.06 0.01 -0.04 2.99 2.89 1i17A17 LEU 80 H -0.09 0.18 0.16 -0.55 8.37 8.07 1i17A17 LEU 80 HA -0.10 0.09 0.34 -0.75 4.35 3.92 1i17A17 LEU 80 HB2 -0.12 0.06 0.12 -0.04 1.64 1.66 1i17A17 LEU 80 HB3 -0.39 0.02 0.11 -0.04 1.64 1.34 1i17A17 LEU 80 HG -0.49 -0.00 -0.18 -0.04 1.64 0.93 1i17A17 LEU 80 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.78 1i17A17 LEU 80 HD23 -0.00 0.04 -0.07 -0.04 0.89 0.81 1i17A17 HIS 81 H -0.24 0.06 -0.22 -0.55 8.41 7.47 1i17A17 HIS 81 HA -0.40 0.05 0.25 -0.75 4.63 3.78 1i17A17 HIS 81 HB2 -0.15 -0.00 0.04 -0.04 3.26 3.11 1i17A17 HIS 81 HB3 -0.13 0.04 -0.05 -0.04 3.20 3.01 1i17A17 HIS 81 HD2 -0.20 -0.13 0.03 -0.04 6.97 6.63 1i17A17 HIS 81 HE1 -0.55 0.08 -0.09 -0.04 7.75 7.14 1i17A17 GLN 82 H -0.00 0.22 -0.37 -0.55 8.47 7.77 1i17A17 GLN 82 HA -0.06 0.04 0.31 -0.75 4.36 3.89 1i17A17 GLN 82 HB2 0.10 0.11 0.08 -0.04 2.15 2.40 1i17A17 GLN 82 HB3 0.28 0.01 -0.01 -0.04 2.02 2.26 1i17A17 GLN 82 HG2 0.04 -0.06 -0.11 -0.04 2.40 2.23 1i17A17 GLN 82 HG3 0.10 0.10 0.00 -0.04 2.39 2.56 1i17A17 GLN 82 HE21 0.04 -0.04 -0.10 -0.04 6.97 6.83 1i17A17 GLN 82 HE22 0.13 0.10 0.08 -0.04 7.69 7.96 1i17A17 ARG 83 H 0.06 0.26 -0.17 -0.55 8.46 8.06 1i17A17 ARG 83 HA 0.18 0.04 0.38 -0.75 4.34 4.19 1i17A17 ARG 83 HB2 0.03 0.10 0.16 -0.04 1.90 2.14 1i17A17 ARG 83 HB3 0.08 -0.01 0.01 -0.04 1.80 1.84 1i17A17 ARG 83 HG2 0.06 0.02 0.03 -0.04 1.67 1.74 1i17A17 ARG 83 HG3 0.05 0.04 0.05 -0.04 1.67 1.78 1i17A17 ARG 83 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 1i17A17 ARG 83 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.13 1i17A17 VAL 84 H 0.06 0.39 -0.12 -0.55 8.24 8.02 1i17A17 VAL 84 HA 0.13 -0.01 0.42 -0.75 4.13 3.91 1i17A17 VAL 84 HB 0.32 0.10 0.10 -0.04 2.12 2.60 1i17A17 VAL 84 HG13 -0.76 -0.01 -0.06 -0.04 0.97 0.10 1i17A17 VAL 84 HG23 -0.02 0.02 0.02 -0.04 0.95 0.92 1i17A17 LEU 85 H 0.17 0.72 0.01 -0.55 8.37 8.72 1i17A17 LEU 85 HA 0.29 0.01 0.39 -0.75 4.35 4.28 1i17A17 LEU 85 HB2 -0.41 0.00 0.04 -0.04 1.64 1.23 1i17A17 LEU 85 HB3 -0.34 0.06 0.11 -0.04 1.64 1.43 1i17A17 LEU 85 HG -0.46 -0.00 -0.17 -0.04 1.64 0.97 1i17A17 LEU 85 HD13 -0.35 -0.01 0.02 -0.04 0.93 0.56 1i17A17 LEU 85 HD23 -0.52 -0.01 -0.09 -0.04 0.89 0.23 1i17A17 TRP 86 H -0.02 0.71 -0.06 -0.55 7.97 8.06 1i17A17 TRP 86 HA 0.07 0.00 0.49 -0.75 4.62 4.42 1i17A17 TRP 86 HB2 0.02 0.13 0.14 -0.04 3.23 3.47 1i17A17 TRP 86 HB3 -0.00 -0.04 0.01 -0.04 3.23 3.15 1i17A17 TRP 86 HD1 -0.04 0.01 -0.09 -0.04 7.22 7.05 1i17A17 TRP 86 HE1 -0.23 -0.02 -0.02 -0.04 10.20 9.89 1i17A17 TRP 86 HE3 -0.03 -0.06 0.05 -0.04 7.59 7.51 1i17A17 TRP 86 HZ2 -1.87 0.00 -0.03 -0.04 7.44 5.49 1i17A17 TRP 86 HZ3 -0.07 0.02 0.02 -0.04 7.13 7.06 1i17A17 TRP 86 HH2 -0.53 0.02 -0.08 -0.04 7.19 6.56 1i17A17 ARG 87 H 0.27 0.48 -0.13 -0.55 8.46 8.53 1i17A17 ARG 87 HA 0.15 -0.00 0.53 -0.75 4.34 4.26 1i17A17 ARG 87 HB2 0.20 0.00 0.15 -0.04 1.90 2.22 1i17A17 ARG 87 HB3 0.40 0.14 0.23 -0.04 1.80 2.52 1i17A17 ARG 87 HG2 0.14 -0.06 0.03 -0.04 1.67 1.74 1i17A17 ARG 87 HG3 -0.09 -0.01 -0.24 -0.04 1.67 1.29 1i17A17 ARG 87 HD2 -0.02 -0.06 0.04 -0.04 3.22 3.14 1i17A17 ARG 87 HD3 0.03 -0.00 0.05 -0.04 3.22 3.26 1i17A17 LEU 88 H 0.28 0.59 -0.12 -0.55 8.37 8.57 1i17A17 LEU 88 HA 0.04 -0.03 0.41 -0.75 4.35 4.01 1i17A17 LEU 88 HB2 0.29 0.06 0.10 -0.04 1.64 2.06 1i17A17 LEU 88 HB3 0.16 0.09 0.13 -0.04 1.64 1.98 1i17A17 LEU 88 HG -0.01 -0.10 -0.00 -0.04 1.64 1.49 1i17A17 LEU 88 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.89 1i17A17 LEU 88 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 1i17A17 ILE 89 H 0.06 0.72 0.02 -0.55 8.25 8.50 1i17A17 ILE 89 HA 0.08 -0.00 0.38 -0.75 4.18 3.88 1i17A17 ILE 89 HB 0.06 0.07 0.18 -0.04 1.89 2.16 1i17A17 ILE 89 HG12 0.12 -0.03 -0.00 -0.04 1.49 1.54 1i17A17 ILE 89 HG13 -0.09 0.10 0.06 -0.04 1.21 1.23 1i17A17 ILE 89 HG23 0.23 -0.01 -0.12 -0.04 0.93 0.98 1i17A17 ILE 89 HD13 -0.60 -0.02 -0.11 -0.04 0.88 0.11 1i17A17 LYS 90 H 0.17 0.67 -0.14 -0.55 8.42 8.57 1i17A17 LYS 90 HA 0.10 -0.03 0.46 -0.75 4.32 4.09 1i17A17 LYS 90 HB2 0.16 0.03 0.12 -0.04 1.87 2.14 1i17A17 LYS 90 HB3 0.10 0.11 0.16 -0.04 1.79 2.11 1i17A17 LYS 90 HG2 0.04 -0.01 -0.14 -0.04 1.46 1.31 1i17A17 LYS 90 HG3 0.06 -0.05 0.03 -0.04 1.46 1.46 1i17A17 LYS 90 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.68 1i17A17 LYS 90 HD3 0.05 0.01 -0.02 -0.04 1.68 1.68 1i17A17 LYS 90 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.93 1i17A17 LYS 90 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1i17A17 GLU 91 H 0.04 0.63 -0.09 -0.55 8.60 8.62 1i17A17 GLU 91 HA -0.01 -0.03 0.50 -0.75 4.29 4.00 1i17A17 GLU 91 HB2 -0.05 0.14 0.19 -0.04 2.09 2.33 1i17A17 GLU 91 HB3 -0.06 -0.04 0.01 -0.04 1.99 1.85 1i17A17 GLU 91 HG2 -0.06 0.09 0.05 -0.04 2.34 2.38 1i17A17 GLU 91 HG3 -0.19 -0.09 -0.04 -0.04 2.34 1.99 1i17A17 ILE 92 H 0.03 0.65 -0.10 -0.55 8.25 8.28 1i17A17 ILE 92 HA 0.02 0.00 0.47 -0.75 4.18 3.92 1i17A17 ILE 92 HB 0.07 0.13 0.12 -0.04 1.89 2.16 1i17A17 ILE 92 HG12 0.03 0.02 -0.01 -0.04 1.49 1.49 1i17A17 ILE 92 HG13 0.03 0.07 -0.01 -0.04 1.21 1.25 1i17A17 ILE 92 HG23 0.07 -0.04 -0.15 -0.04 0.93 0.77 1i17A17 ILE 92 HD13 0.06 -0.03 -0.39 -0.04 0.88 0.47 1i17A17 CYS 93 H 0.06 0.71 -0.01 -0.55 8.50 8.70 1i17A17 CYS 93 HA 0.07 -0.03 0.40 -0.75 4.58 4.26 1i17A17 CYS 93 HB2 0.06 0.08 0.19 -0.04 2.97 3.26 1i17A17 CYS 93 HB3 0.04 -0.03 0.13 -0.04 2.97 3.08 1i17A17 SER 94 H 0.04 0.71 -0.08 -0.55 8.46 8.58 1i17A17 SER 94 HA 0.06 -0.07 0.42 -0.75 4.49 4.14 1i17A17 SER 94 HB2 0.02 0.11 0.14 -0.04 3.95 4.18 1i17A17 SER 94 HB3 0.02 -0.09 0.03 -0.04 3.93 3.85 1i17A17 ALA 95 H 0.02 0.48 -0.24 -0.55 8.40 8.11 1i17A17 ALA 95 HA 0.02 -0.03 0.47 -0.75 4.34 4.05 1i17A17 ALA 95 HB3 -0.02 0.02 0.12 -0.04 1.41 1.48 1i17A17 LYS 96 H 0.03 0.35 -0.31 -0.55 8.42 7.94 1i17A17 LYS 96 HA -0.17 -0.07 0.43 -0.75 4.32 3.75 1i17A17 LYS 96 HB2 0.13 0.10 0.15 -0.04 1.87 2.21 1i17A17 LYS 96 HB3 0.03 -0.12 0.02 -0.04 1.79 1.68 1i17A17 LYS 96 HG2 0.00 -0.05 0.05 -0.04 1.46 1.43 1i17A17 LYS 96 HG3 0.06 0.25 0.17 -0.04 1.46 1.89 1i17A17 LYS 96 HD2 0.18 -0.04 0.01 -0.04 1.69 1.80 1i17A17 LYS 96 HD3 0.16 -0.07 -0.01 -0.04 1.68 1.72 1i17A17 LYS 96 HE2 0.08 0.03 -0.15 -0.04 2.99 2.91 1i17A17 LYS 96 HE3 0.17 -0.08 -0.09 -0.04 2.99 2.94 1i17A17 HIS 97 H -0.39 0.15 0.28 -0.55 8.41 7.91 1i17A17 HIS 97 HA -0.10 0.10 0.82 -0.75 4.63 4.70 1i17A17 HIS 97 HB2 -0.03 -0.04 0.00 -0.04 3.26 3.15 1i17A17 HIS 97 HB3 0.07 0.18 -0.09 -0.04 3.20 3.32 1i17A17 HIS 97 HD2 0.01 0.04 0.03 -0.04 6.97 7.01 1i17A17 HIS 97 HE1 -0.05 -0.04 0.03 -0.04 7.75 7.64 1i17A17 CYS 98 H -1.26 0.23 0.15 -0.55 8.50 7.07 1i17A17 CYS 98 HA -0.65 0.15 0.87 -0.75 4.58 4.19 1i17A17 CYS 98 HB2 -3.00 0.02 0.05 -0.04 2.97 -0.00 1i17A17 CYS 98 HB3 -1.73 -0.05 -0.02 -0.04 2.97 1.13 1i17A17 ASP 99 H -0.41 0.20 0.13 -0.55 8.40 7.77 1i17A17 ASP 99 HA -0.18 0.12 0.29 -0.75 4.63 4.11 1i17A17 ASP 99 HB2 -0.11 -0.04 0.09 -0.04 2.71 2.61 1i17A17 ASP 99 HB3 -0.07 0.05 0.01 -0.04 2.70 2.65 1i17A17 PHE 100 H -0.43 0.02 -0.24 -0.55 8.34 7.14 1i17A17 PHE 100 HA -0.00 0.09 0.37 -0.75 4.62 4.32 1i17A17 PHE 100 HB2 0.02 -0.02 0.06 -0.04 3.15 3.17 1i17A17 PHE 100 HB3 -0.04 0.01 0.03 -0.04 3.06 3.01 1i17A17 PHE 100 HD2 0.05 0.05 -0.29 -0.04 7.28 7.05 1i17A17 PHE 100 HE2 0.12 0.19 -0.25 -0.04 7.38 7.40 1i17A17 PHE 100 HZ 0.02 -0.17 -0.10 -0.04 7.32 7.02 1i17A17 TRP 101 H -0.18 0.27 -0.41 -0.55 7.97 7.10 1i17A17 TRP 101 HA 0.16 -0.04 0.47 -0.75 4.62 4.45 1i17A17 TRP 101 HB2 -0.06 0.13 0.16 -0.04 3.23 3.42 1i17A17 TRP 101 HB3 0.01 0.02 0.06 -0.04 3.23 3.28 1i17A17 TRP 101 HD1 0.26 0.04 -0.03 -0.04 7.22 7.45 1i17A17 TRP 101 HE1 0.15 0.46 -0.01 -0.04 10.20 10.75 1i17A17 TRP 101 HE3 -0.03 0.09 0.10 -0.04 7.59 7.71 1i17A17 TRP 101 HZ2 0.01 0.02 -0.26 -0.04 7.44 7.17 1i17A17 TRP 101 HZ3 0.02 0.22 0.18 -0.04 7.13 7.50 1i17A17 TRP 101 HH2 0.01 0.21 0.03 -0.04 7.19 7.40 1i17A17 LEU 102 H 0.25 0.04 0.25 -0.55 8.37 8.36 1i17A17 LEU 102 HA 0.12 0.16 0.41 -0.75 4.35 4.29 1i17A17 LEU 102 HB2 0.09 -0.04 0.09 -0.04 1.64 1.73 1i17A17 LEU 102 HB3 0.07 -0.04 -0.01 -0.04 1.64 1.62 1i17A17 LEU 102 HG 0.11 0.09 0.13 -0.04 1.64 1.93 1i17A17 LEU 102 HD13 0.16 -0.01 0.12 -0.04 0.93 1.16 1i17A17 LEU 102 HD23 0.05 -0.03 -0.11 -0.04 0.89 0.76 1i17A17 GLU 103 H 0.06 0.10 0.21 -0.55 8.60 8.42 1i17A17 GLU 103 HA 0.03 0.15 0.70 -0.75 4.29 4.41 1i17A17 GLU 103 HB2 0.05 0.13 -0.07 -0.04 2.09 2.16 1i17A17 GLU 103 HB3 0.04 -0.10 0.16 -0.04 1.99 2.04 1i17A17 GLU 103 HG2 0.02 -0.00 -0.15 -0.04 2.34 2.16 1i17A17 GLU 103 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 1i17A17 ARG 104 H 0.03 0.15 0.22 -0.55 8.46 8.31 1i17A17 ARG 104 HA 0.02 0.19 0.78 -0.75 4.34 4.57 1i17A17 ARG 104 HB2 0.01 0.02 0.17 -0.04 1.90 2.06 1i17A17 ARG 104 HB3 0.02 0.02 -0.04 -0.04 1.80 1.75 1i17A17 ARG 104 HG2 0.02 -0.03 0.05 -0.04 1.67 1.67 1i17A17 ARG 104 HG3 0.02 0.02 -0.10 -0.04 1.67 1.57 1i17A17 ARG 104 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1i17A17 ARG 104 HD3 0.01 0.00 0.01 -0.04 3.22 3.21 1i17A17 GLY 105 H 0.04 0.05 0.16 -0.55 8.43 8.14 1i17A17 GLY 105 HA2 0.02 0.06 0.39 -0.51 4.01 3.98 1i17A17 GLY 105 HA3 0.03 0.11 0.38 -0.51 4.01 4.02 1i17A17 ALA 106 H 0.03 0.11 0.13 -0.55 8.40 8.12 1i17A17 ALA 106 HA 0.06 0.17 0.68 -0.75 4.34 4.49 1i17A17 ALA 106 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1i17A17 ALA 107 H 0.05 0.21 0.08 -0.55 8.40 8.20 1i17A17 ALA 107 HA 0.04 0.20 0.51 -0.75 4.34 4.33 1i17A17 ALA 107 HB3 0.09 0.04 -0.04 -0.04 1.41 1.46