============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 9 0.900 0.800 71.538 65.170 -99.200 -91.000 HIS 12 0.900 -4.014 67.630 68.087 -99.200 -91.000 PHE 21 1.000 3.778 86.656 67.097 -99.200 -91.000 HIS 32 0.900 -6.644 88.260 49.009 -99.200 -91.000 TYR 45 0.840 -12.742 78.366 58.747 -99.200 -91.000 TYR 47 0.840 -7.433 84.838 65.860 -99.200 -91.000 HIS 56 0.900 -7.767 81.695 49.332 -99.200 -91.000 PHE 62 1.000 -0.728 65.206 64.625 -99.200 -91.000 TYR 68 0.840 -9.469 73.307 56.874 -99.200 -91.000 PHE 79 1.000 4.227 88.520 43.057 -99.200 -91.000 HIS 85 0.900 1.425 70.886 57.538 -99.200 -91.000 HIS 87 0.900 1.229 66.771 55.728 -99.200 -91.000 TRP 92 1.040 8.511 65.781 56.582 -99.200 -91.000 TRP6 92 1.020 8.388 64.899 58.768 -99.200 -91.000 PHE 104 1.000 1.829 72.645 43.848 -99.200 -91.000 HIS 113 0.900 5.459 68.552 58.859 -99.200 -91.000 HIS 115 0.900 5.749 73.197 64.182 -99.200 -91.000 PHE 117 1.000 11.100 83.886 58.342 -99.200 -91.000 PHE 120 1.000 14.682 79.211 50.530 -99.200 -91.000 HIS 122 0.900 17.230 76.957 44.290 -99.200 -91.000 PHE 126 1.000 9.948 85.502 48.673 -99.200 -91.000 TYR 127 0.840 11.105 77.999 46.427 -99.200 -91.000 TYR 137 0.840 7.057 68.500 70.633 -99.200 -91.000 PHE 148 1.000 2.303 87.734 62.661 -99.200 -91.000 TYR 160 0.840 7.198 94.817 55.792 -99.200 -91.000 TYR 162 0.840 4.870 91.469 61.765 -99.200 -91.000 TYR 176 0.840 10.435 86.847 43.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r17B1 LEU 2 HA 0.06 -0.08 0.33 -0.75 4.35 3.91 2r17B1 LEU 2 HB2 0.03 0.02 0.12 -0.04 1.64 1.77 2r17B1 LEU 2 HB3 0.01 0.03 0.25 -0.04 1.64 1.88 2r17B1 LEU 2 HG 0.03 -0.08 -0.24 -0.04 1.64 1.31 2r17B1 LEU 2 HD13 0.10 -0.02 -0.02 -0.04 0.93 0.95 2r17B1 LEU 2 HD23 0.02 0.04 -0.16 -0.04 0.89 0.75 2r17B1 VAL 3 H 0.07 0.18 0.20 -0.55 8.24 8.14 2r17B1 VAL 3 HA 0.10 0.23 1.22 -0.75 4.13 4.93 2r17B1 VAL 3 HB 0.05 -0.03 0.05 -0.04 2.12 2.15 2r17B1 VAL 3 HG13 0.08 -0.01 -0.26 -0.04 0.97 0.74 2r17B1 VAL 3 HG23 0.12 -0.00 -0.11 -0.04 0.95 0.92 2r17B1 LEU 4 H 0.04 0.91 0.46 -0.55 8.37 9.24 2r17B1 LEU 4 HA 0.05 0.15 0.91 -0.75 4.35 4.70 2r17B1 LEU 4 HB2 -0.06 0.02 0.03 -0.04 1.64 1.59 2r17B1 LEU 4 HB3 -0.04 -0.00 0.19 -0.04 1.64 1.74 2r17B1 LEU 4 HG -0.07 -0.10 -0.36 -0.04 1.64 1.07 2r17B1 LEU 4 HD13 -0.13 0.01 -0.03 -0.04 0.93 0.74 2r17B1 LEU 4 HD23 -0.20 -0.00 -0.11 -0.04 0.89 0.53 2r17B1 VAL 5 H 0.09 0.90 0.48 -0.55 8.24 9.16 2r17B1 VAL 5 HA 0.04 0.36 1.11 -0.75 4.13 4.88 2r17B1 VAL 5 HB 0.08 0.00 0.17 -0.04 2.12 2.33 2r17B1 VAL 5 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.89 2r17B1 VAL 5 HG23 0.04 0.00 -0.24 -0.04 0.95 0.70 2r17B1 LEU 6 H 0.03 0.48 0.37 -0.55 8.37 8.70 2r17B1 LEU 6 HA 0.09 0.18 0.53 -0.75 4.35 4.40 2r17B1 LEU 6 HB2 0.03 -0.12 0.19 -0.04 1.64 1.70 2r17B1 LEU 6 HB3 0.02 0.16 0.04 -0.04 1.64 1.82 2r17B1 LEU 6 HG -0.04 0.04 -0.30 -0.04 1.64 1.30 2r17B1 LEU 6 HD13 0.00 -0.04 -0.27 -0.04 0.93 0.58 2r17B1 LEU 6 HD23 -0.07 0.01 -0.11 -0.04 0.89 0.68 2r17B1 GLY 7 H 0.05 0.34 0.24 -0.55 8.43 8.51 2r17B1 GLY 7 HA2 0.02 -0.09 0.33 -0.51 4.01 3.76 2r17B1 GLY 7 HA3 0.05 0.07 0.52 -0.51 4.01 4.13 2r17B1 ASP 8 H 0.02 0.75 0.20 -0.55 8.40 8.83 2r17B1 ASP 8 HA -0.22 0.03 0.40 -0.75 4.63 4.09 2r17B1 ASP 8 HB2 -0.12 0.17 -0.18 -0.04 2.71 2.54 2r17B1 ASP 8 HB3 -0.28 0.08 0.13 -0.04 2.70 2.58 2r17B1 LEU 9 H -0.09 0.01 -0.26 -0.55 8.37 7.49 2r17B1 LEU 9 HA 0.01 0.05 0.37 -0.75 4.35 4.02 2r17B1 LEU 9 HB2 -0.03 -0.06 0.15 -0.04 1.64 1.65 2r17B1 LEU 9 HB3 -0.01 0.06 -0.07 -0.04 1.64 1.58 2r17B1 LEU 9 HG -0.01 -0.13 -0.09 -0.04 1.64 1.37 2r17B1 LEU 9 HD13 0.00 0.03 -0.06 -0.04 0.93 0.86 2r17B1 LEU 9 HD23 0.01 0.01 -0.27 -0.04 0.89 0.60 2r17B1 HIS 10 H -0.19 0.58 0.14 -0.55 8.41 8.39 2r17B1 HIS 10 HA -0.01 -0.01 0.14 -0.75 4.63 4.00 2r17B1 HIS 10 HB2 0.04 0.27 -0.19 -0.04 3.26 3.34 2r17B1 HIS 10 HB3 0.05 -0.13 0.16 -0.04 3.20 3.24 2r17B1 HIS 10 HD2 -0.03 0.22 -0.24 -0.04 6.97 6.88 2r17B1 HIS 10 HE1 0.21 -0.07 -0.04 -0.04 7.75 7.81 2r17B1 ILE 11 H -0.02 0.28 -0.02 -0.55 8.25 7.95 2r17B1 ILE 11 HA 0.02 0.33 0.82 -0.75 4.18 4.59 2r17B1 ILE 11 HB -0.02 -0.10 0.09 -0.04 1.89 1.82 2r17B1 ILE 11 HG12 -0.00 0.08 -0.63 -0.04 1.49 0.90 2r17B1 ILE 11 HG13 0.00 -0.04 -0.49 -0.04 1.21 0.64 2r17B1 ILE 11 HG23 -0.02 0.03 -0.16 -0.04 0.93 0.74 2r17B1 ILE 11 HD13 -0.05 0.01 -0.22 -0.04 0.88 0.57 2r17B1 PRO 12 HA 0.02 0.48 0.51 -0.51 4.44 4.94 2r17B1 PRO 12 HB2 0.03 0.06 0.15 -0.04 2.28 2.48 2r17B1 PRO 12 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2r17B1 PRO 12 HG2 0.07 0.06 -0.12 -0.04 2.03 2.00 2r17B1 PRO 12 HG3 0.02 0.01 0.04 -0.04 2.03 2.06 2r17B1 PRO 12 HD2 -0.09 0.04 0.31 -0.04 3.68 3.90 2r17B1 PRO 12 HD3 -0.02 0.02 0.09 -0.04 3.65 3.70 2r17B1 HIS 13 H 0.04 0.01 -0.30 -0.55 8.41 7.62 2r17B1 HIS 13 HA -0.03 0.07 0.43 -0.75 4.63 4.35 2r17B1 HIS 13 HB2 0.02 -0.07 -0.01 -0.04 3.26 3.17 2r17B1 HIS 13 HB3 -0.14 0.03 -0.07 -0.04 3.20 2.98 2r17B1 HIS 13 HD2 0.00 0.02 -0.11 -0.04 6.97 6.84 2r17B1 HIS 13 HE1 0.30 0.07 -0.00 -0.04 7.75 8.08 2r17B1 ARG 14 H 0.12 0.55 0.16 -0.55 8.46 8.73 2r17B1 ARG 14 HA 0.00 0.20 0.89 -0.75 4.34 4.68 2r17B1 ARG 14 HB2 0.07 0.03 0.01 -0.04 1.90 1.97 2r17B1 ARG 14 HB3 0.07 -0.06 0.15 -0.04 1.80 1.91 2r17B1 ARG 14 HG2 -0.05 0.14 -0.29 -0.04 1.67 1.43 2r17B1 ARG 14 HG3 -0.00 -0.14 -0.29 -0.04 1.67 1.19 2r17B1 ARG 14 HD2 -0.28 0.04 -0.06 -0.04 3.22 2.88 2r17B1 ARG 14 HD3 0.21 -0.00 -0.07 -0.04 3.22 3.32 2r17B1 CYS 15 H 0.06 0.20 0.15 -0.55 8.50 8.36 2r17B1 CYS 15 HA 0.02 0.19 0.82 -0.75 4.58 4.86 2r17B1 CYS 15 HB2 0.05 0.05 -0.18 -0.04 2.97 2.85 2r17B1 CYS 15 HB3 0.02 -0.05 0.02 -0.04 2.97 2.92 2r17B1 ASN 16 H -0.00 0.16 0.17 -0.55 8.53 8.31 2r17B1 ASN 16 HA -0.01 0.13 0.79 -0.75 4.76 4.92 2r17B1 ASN 16 HB2 -0.01 0.03 0.04 -0.04 2.88 2.90 2r17B1 ASN 16 HB3 -0.01 0.01 0.12 -0.04 2.79 2.87 2r17B1 ASN 16 HD21 -0.02 -0.02 -0.08 -0.04 7.03 6.87 2r17B1 ASN 16 HD22 -0.02 0.01 -0.08 -0.04 7.74 7.61 2r17B1 SER 17 H -0.02 0.22 0.15 -0.55 8.46 8.27 2r17B1 SER 17 HA -0.07 0.03 0.36 -0.75 4.49 4.06 2r17B1 SER 17 HB2 -0.10 -0.07 0.14 -0.04 3.95 3.88 2r17B1 SER 17 HB3 -0.06 0.11 -0.25 -0.04 3.93 3.70 2r17B1 LEU 18 H -0.12 0.09 0.10 -0.55 8.37 7.89 2r17B1 LEU 18 HA 0.02 0.17 0.54 -0.75 4.35 4.31 2r17B1 LEU 18 HB2 -0.07 -0.02 0.04 -0.04 1.64 1.55 2r17B1 LEU 18 HB3 0.11 0.10 0.09 -0.04 1.64 1.89 2r17B1 LEU 18 HG -0.14 -0.13 -0.01 -0.04 1.64 1.33 2r17B1 LEU 18 HD13 -0.13 0.01 -0.05 -0.04 0.93 0.71 2r17B1 LEU 18 HD23 0.06 0.01 -0.12 -0.04 0.89 0.80 2r17B1 PRO 19 HA -0.08 0.07 0.44 -0.51 4.44 4.37 2r17B1 PRO 19 HB2 -0.43 -0.18 0.01 -0.04 2.28 1.63 2r17B1 PRO 19 HB3 -0.25 0.07 0.09 -0.04 2.02 1.88 2r17B1 PRO 19 HG2 -0.57 0.06 0.04 -0.04 2.03 1.52 2r17B1 PRO 19 HG3 -0.17 0.12 0.08 -0.04 2.03 2.03 2r17B1 PRO 19 HD2 0.15 0.08 0.25 -0.04 3.68 4.12 2r17B1 PRO 19 HD3 0.03 0.22 0.43 -0.04 3.65 4.28 2r17B1 ALA 20 H -0.04 0.15 0.16 -0.55 8.40 8.12 2r17B1 ALA 20 HA 0.00 0.12 0.35 -0.75 4.34 4.05 2r17B1 ALA 20 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 2r17B1 LYS 21 H -0.01 0.11 -0.08 -0.55 8.42 7.89 2r17B1 LYS 21 HA 0.07 0.08 0.32 -0.75 4.32 4.04 2r17B1 LYS 21 HB2 0.02 -0.02 -0.02 -0.04 1.87 1.81 2r17B1 LYS 21 HB3 0.13 0.04 -0.07 -0.04 1.79 1.85 2r17B1 LYS 21 HG2 0.04 0.01 0.03 -0.04 1.46 1.50 2r17B1 LYS 21 HG3 0.01 -0.05 0.06 -0.04 1.46 1.43 2r17B1 LYS 21 HD2 0.01 0.10 -0.00 -0.04 1.69 1.75 2r17B1 LYS 21 HD3 0.06 -0.07 0.03 -0.04 1.68 1.66 2r17B1 LYS 21 HE2 0.02 -0.07 0.04 -0.04 2.99 2.94 2r17B1 LYS 21 HE3 0.00 -0.03 0.10 -0.04 2.99 3.02 2r17B1 PHE 22 H 0.15 0.06 -0.48 -0.55 8.34 7.52 2r17B1 PHE 22 HA 0.14 0.04 0.37 -0.75 4.62 4.41 2r17B1 PHE 22 HB2 0.05 0.10 0.07 -0.04 3.15 3.33 2r17B1 PHE 22 HB3 0.03 0.00 -0.07 -0.04 3.06 2.98 2r17B1 PHE 22 HD2 0.17 0.04 -0.09 -0.04 7.28 7.36 2r17B1 PHE 22 HE2 0.13 -0.05 -0.32 -0.04 7.38 7.10 2r17B1 PHE 22 HZ 0.02 0.20 -0.29 -0.04 7.32 7.21 2r17B1 LYS 23 H 0.13 0.55 -0.09 -0.55 8.42 8.45 2r17B1 LYS 23 HA 0.08 -0.02 0.32 -0.75 4.32 3.94 2r17B1 LYS 23 HB2 0.03 0.12 0.06 -0.04 1.87 2.03 2r17B1 LYS 23 HB3 0.04 -0.00 -0.02 -0.04 1.79 1.77 2r17B1 LYS 23 HG2 -0.08 -0.04 0.02 -0.04 1.46 1.32 2r17B1 LYS 23 HG3 -0.04 0.02 -0.07 -0.04 1.46 1.33 2r17B1 LYS 23 HD2 -0.09 0.02 -0.01 -0.04 1.69 1.57 2r17B1 LYS 23 HD3 -0.27 -0.12 -0.00 -0.04 1.68 1.25 2r17B1 LYS 23 HE2 -0.06 0.13 -0.10 -0.04 2.99 2.92 2r17B1 LYS 23 HE3 -0.03 0.03 -0.05 -0.04 2.99 2.90 2r17B1 LYS 24 H 0.09 0.22 -0.76 -0.55 8.42 7.41 2r17B1 LYS 24 HA 0.03 0.05 0.46 -0.75 4.32 4.11 2r17B1 LYS 24 HB2 0.05 -0.03 0.00 -0.04 1.87 1.85 2r17B1 LYS 24 HB3 0.07 0.16 0.09 -0.04 1.79 2.07 2r17B1 LYS 24 HG2 0.04 -0.02 -0.10 -0.04 1.46 1.34 2r17B1 LYS 24 HG3 0.03 0.01 0.03 -0.04 1.46 1.48 2r17B1 LYS 24 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.60 2r17B1 LYS 24 HD3 0.03 -0.05 -0.05 -0.04 1.68 1.57 2r17B1 LYS 24 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 2r17B1 LYS 24 HE3 0.02 0.03 -0.02 -0.04 2.99 2.97 2r17B1 LEU 25 H 0.09 0.37 0.02 -0.55 8.37 8.30 2r17B1 LEU 25 HA 0.03 -0.01 0.43 -0.75 4.35 4.04 2r17B1 LEU 25 HB2 0.09 0.09 0.21 -0.04 1.64 1.99 2r17B1 LEU 25 HB3 -0.03 -0.06 -0.07 -0.04 1.64 1.44 2r17B1 LEU 25 HG 0.13 0.01 -0.00 -0.04 1.64 1.74 2r17B1 LEU 25 HD13 0.19 -0.03 -0.08 -0.04 0.93 0.97 2r17B1 LEU 25 HD23 0.08 -0.01 0.00 -0.04 0.89 0.93 2r17B1 LEU 26 H -0.07 0.42 -0.17 -0.55 8.37 8.00 2r17B1 LEU 26 HA -0.16 -0.00 0.53 -0.75 4.35 3.97 2r17B1 LEU 26 HB2 -0.06 0.03 0.09 -0.04 1.64 1.66 2r17B1 LEU 26 HB3 -0.19 -0.03 -0.05 -0.04 1.64 1.33 2r17B1 LEU 26 HG -0.46 0.08 -0.06 -0.04 1.64 1.15 2r17B1 LEU 26 HD13 -0.34 -0.03 -0.10 -0.04 0.93 0.41 2r17B1 LEU 26 HD23 -0.65 -0.00 -0.13 -0.04 0.89 0.07 2r17B1 VAL 27 H -0.08 0.19 0.24 -0.55 8.24 8.04 2r17B1 VAL 27 HA -0.05 0.20 0.90 -0.75 4.13 4.42 2r17B1 VAL 27 HB -0.03 0.01 0.07 -0.04 2.12 2.12 2r17B1 VAL 27 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.79 2r17B1 VAL 27 HG23 -0.04 -0.00 0.09 -0.04 0.95 0.96 2r17B1 PRO 28 HA -0.10 0.15 0.50 -0.51 4.44 4.47 2r17B1 PRO 28 HB2 -0.06 -0.06 0.03 -0.04 2.28 2.15 2r17B1 PRO 28 HB3 -0.09 0.18 0.16 -0.04 2.02 2.23 2r17B1 PRO 28 HG2 -0.07 -0.03 0.06 -0.04 2.03 1.95 2r17B1 PRO 28 HG3 -0.12 0.08 -0.03 -0.04 2.03 1.91 2r17B1 PRO 28 HD2 -0.05 0.05 0.19 -0.04 3.68 3.84 2r17B1 PRO 28 HD3 -0.07 0.22 0.19 -0.04 3.65 3.95 2r17B1 GLY 29 H -0.07 0.23 0.11 -0.55 8.43 8.15 2r17B1 GLY 29 HA2 -0.05 -0.02 0.38 -0.51 4.01 3.82 2r17B1 GLY 29 HA3 -0.04 0.13 0.55 -0.51 4.01 4.14 2r17B1 LYS 30 H -0.05 0.34 -0.23 -0.55 8.42 7.93 2r17B1 LYS 30 HA -0.03 0.14 0.75 -0.75 4.32 4.42 2r17B1 LYS 30 HB2 -0.03 0.00 0.07 -0.04 1.87 1.87 2r17B1 LYS 30 HB3 -0.03 0.03 0.06 -0.04 1.79 1.81 2r17B1 LYS 30 HG2 -0.00 -0.02 -0.05 -0.04 1.46 1.35 2r17B1 LYS 30 HG3 -0.01 -0.01 0.10 -0.04 1.46 1.51 2r17B1 LYS 30 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 2r17B1 LYS 30 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2r17B1 LYS 30 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 2r17B1 LYS 30 HE3 -0.02 0.07 0.02 -0.04 2.99 3.02 2r17B1 ILE 31 H -0.06 0.12 -0.00 -0.55 8.25 7.75 2r17B1 ILE 31 HA -0.03 0.11 0.62 -0.75 4.18 4.12 2r17B1 ILE 31 HB -0.09 0.18 0.06 -0.04 1.89 2.00 2r17B1 ILE 31 HG12 -0.04 -0.01 -0.11 -0.04 1.49 1.28 2r17B1 ILE 31 HG13 -0.07 -0.04 0.00 -0.04 1.21 1.06 2r17B1 ILE 31 HG23 -0.04 -0.05 -0.14 -0.04 0.93 0.65 2r17B1 ILE 31 HD13 -0.13 -0.01 -0.06 -0.04 0.88 0.65 2r17B1 GLN 32 H -0.05 0.59 0.38 -0.55 8.47 8.84 2r17B1 GLN 32 HA -0.16 0.10 0.87 -0.75 4.36 4.42 2r17B1 GLN 32 HB2 -0.17 0.14 0.15 -0.04 2.15 2.23 2r17B1 GLN 32 HB3 -0.35 -0.12 0.11 -0.04 2.02 1.62 2r17B1 GLN 32 HG2 -0.10 -0.07 -0.01 -0.04 2.40 2.19 2r17B1 GLN 32 HG3 -0.07 0.13 -0.07 -0.04 2.39 2.33 2r17B1 GLN 32 HE21 0.01 -0.09 0.08 -0.04 6.97 6.93 2r17B1 GLN 32 HE22 -0.01 0.27 0.15 -0.04 7.69 8.07 2r17B1 HIS 33 H 0.01 0.39 0.34 -0.55 8.41 8.60 2r17B1 HIS 33 HA 0.01 0.24 0.87 -0.75 4.63 4.99 2r17B1 HIS 33 HB2 0.04 -0.04 0.03 -0.04 3.26 3.24 2r17B1 HIS 33 HB3 0.09 -0.03 -0.06 -0.04 3.20 3.16 2r17B1 HIS 33 HD2 0.04 0.01 -0.13 -0.04 6.97 6.84 2r17B1 HIS 33 HE1 0.07 -0.04 0.03 -0.04 7.75 7.76 2r17B1 ILE 34 H 0.10 0.57 0.23 -0.55 8.25 8.60 2r17B1 ILE 34 HA 0.03 0.24 1.08 -0.75 4.18 4.78 2r17B1 ILE 34 HB -0.04 -0.04 0.08 -0.04 1.89 1.85 2r17B1 ILE 34 HG12 -0.06 0.03 -0.19 -0.04 1.49 1.23 2r17B1 ILE 34 HG13 -0.06 -0.01 -0.48 -0.04 1.21 0.62 2r17B1 ILE 34 HG23 -0.04 -0.03 -0.26 -0.04 0.93 0.57 2r17B1 ILE 34 HD13 -0.14 0.01 -0.21 -0.04 0.88 0.50 2r17B1 LEU 35 H 0.05 0.89 0.27 -0.55 8.37 9.04 2r17B1 LEU 35 HA 0.10 0.18 0.99 -0.75 4.35 4.87 2r17B1 LEU 35 HB2 0.03 0.00 0.14 -0.04 1.64 1.77 2r17B1 LEU 35 HB3 0.03 0.00 -0.03 -0.04 1.64 1.59 2r17B1 LEU 35 HG 0.04 -0.00 -0.19 -0.04 1.64 1.45 2r17B1 LEU 35 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.71 2r17B1 LEU 35 HD23 0.08 0.01 -0.26 -0.04 0.89 0.68 2r17B1 CYS 36 H 0.03 0.90 0.28 -0.55 8.50 9.16 2r17B1 CYS 36 HA 0.01 0.26 1.04 -0.75 4.58 5.14 2r17B1 CYS 36 HB2 -0.01 0.06 -0.10 -0.04 2.97 2.87 2r17B1 CYS 36 HB3 -0.05 -0.02 0.10 -0.04 2.97 2.96 2r17B1 THR 37 H 0.03 0.83 0.46 -0.55 8.28 9.05 2r17B1 THR 37 HA 0.06 0.15 0.37 -0.75 4.39 4.21 2r17B1 THR 37 HB 0.05 0.16 0.01 -0.04 4.32 4.50 2r17B1 THR 37 HG23 0.10 -0.07 -0.05 -0.04 1.22 1.16 2r17B1 GLY 38 H 0.02 0.01 -0.21 -0.55 8.43 7.70 2r17B1 GLY 38 HA2 -0.05 0.01 0.36 -0.51 4.01 3.82 2r17B1 GLY 38 HA3 0.07 0.35 0.83 -0.51 4.01 4.75 2r17B1 ASN 39 H -0.05 0.13 0.23 -0.55 8.53 8.30 2r17B1 ASN 39 HA -0.10 0.04 0.29 -0.75 4.76 4.23 2r17B1 ASN 39 HB2 -0.10 0.33 0.17 -0.04 2.88 3.23 2r17B1 ASN 39 HB3 -0.76 0.02 0.27 -0.04 2.79 2.27 2r17B1 ASN 39 HD21 0.12 -0.00 0.02 -0.04 7.03 7.13 2r17B1 ASN 39 HD22 0.42 0.10 0.00 -0.04 7.74 8.22 2r17B1 LEU 40 H -0.03 0.12 0.05 -0.55 8.37 7.96 2r17B1 LEU 40 HA -0.04 0.06 0.48 -0.75 4.35 4.11 2r17B1 LEU 40 HB2 0.06 0.05 -0.11 -0.04 1.64 1.60 2r17B1 LEU 40 HB3 0.04 0.08 -0.02 -0.04 1.64 1.70 2r17B1 LEU 40 HG -0.03 -0.18 -0.03 -0.04 1.64 1.36 2r17B1 LEU 40 HD13 0.09 0.03 -0.15 -0.04 0.93 0.85 2r17B1 LEU 40 HD23 0.02 0.05 -0.14 -0.04 0.89 0.77 2r17B1 CYS 41 H 0.00 -0.16 -0.03 -0.55 8.50 7.77 2r17B1 CYS 41 HA -0.02 -0.04 0.32 -0.75 4.58 4.08 2r17B1 CYS 41 HB2 -0.14 0.47 0.33 -0.04 2.97 3.59 2r17B1 CYS 41 HB3 -0.29 0.07 -0.04 -0.04 2.97 2.67 2r17B1 THR 42 H -0.01 0.40 -0.23 -0.55 8.28 7.89 2r17B1 THR 42 HA 0.00 0.23 1.03 -0.75 4.39 4.90 2r17B1 THR 42 HB -0.01 0.12 0.13 -0.04 4.32 4.52 2r17B1 THR 42 HG23 0.02 -0.23 0.06 -0.04 1.22 1.02 2r17B1 LYS 43 H 0.03 0.26 0.17 -0.55 8.42 8.33 2r17B1 LYS 43 HA 0.14 0.07 0.40 -0.75 4.32 4.17 2r17B1 LYS 43 HB2 0.02 0.04 0.13 -0.04 1.87 2.02 2r17B1 LYS 43 HB3 0.04 0.04 0.12 -0.04 1.79 1.94 2r17B1 LYS 43 HG2 0.09 0.05 -0.14 -0.04 1.46 1.41 2r17B1 LYS 43 HG3 0.19 -0.07 0.11 -0.04 1.46 1.65 2r17B1 LYS 43 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 2r17B1 LYS 43 HD3 0.03 0.04 0.00 -0.04 1.68 1.72 2r17B1 LYS 43 HE2 0.08 0.04 -0.01 -0.04 2.99 3.06 2r17B1 LYS 43 HE3 0.21 -0.04 0.01 -0.04 2.99 3.13 2r17B1 GLU 44 H 0.05 0.07 -0.32 -0.55 8.60 7.86 2r17B1 GLU 44 HA 0.06 0.12 0.38 -0.75 4.29 4.09 2r17B1 GLU 44 HB2 0.02 0.02 0.07 -0.04 2.09 2.17 2r17B1 GLU 44 HB3 0.02 -0.04 0.04 -0.04 1.99 1.96 2r17B1 GLU 44 HG2 0.01 0.01 -0.20 -0.04 2.34 2.12 2r17B1 GLU 44 HG3 0.02 0.03 0.00 -0.04 2.34 2.35 2r17B1 SER 45 H 0.06 0.16 -0.18 -0.55 8.46 7.94 2r17B1 SER 45 HA 0.06 0.10 0.33 -0.75 4.49 4.23 2r17B1 SER 45 HB2 0.06 0.00 -0.01 -0.04 3.95 3.97 2r17B1 SER 45 HB3 0.05 -0.03 0.04 -0.04 3.93 3.95 2r17B1 TYR 46 H 0.21 0.17 -0.65 -0.55 8.29 7.47 2r17B1 TYR 46 HA 0.04 0.03 0.44 -0.75 4.56 4.32 2r17B1 TYR 46 HB2 0.12 -0.11 0.03 -0.04 3.06 3.07 2r17B1 TYR 46 HB3 0.07 0.18 0.20 -0.04 2.98 3.38 2r17B1 TYR 46 HD2 0.04 -0.04 -0.06 -0.04 7.15 7.05 2r17B1 TYR 46 HE2 0.03 0.04 -0.06 -0.04 6.85 6.82 2r17B1 ASP 47 H 0.14 0.55 0.09 -0.55 8.40 8.63 2r17B1 ASP 47 HA -0.17 0.05 0.36 -0.75 4.63 4.11 2r17B1 ASP 47 HB2 0.05 0.08 0.11 -0.04 2.71 2.91 2r17B1 ASP 47 HB3 0.00 0.02 0.02 -0.04 2.70 2.70 2r17B1 TYR 48 H 0.11 0.34 -0.40 -0.55 8.29 7.79 2r17B1 TYR 48 HA -0.07 0.07 0.36 -0.75 4.56 4.16 2r17B1 TYR 48 HB2 -0.04 -0.01 0.03 -0.04 3.06 3.00 2r17B1 TYR 48 HB3 -0.04 0.06 0.06 -0.04 2.98 3.01 2r17B1 TYR 48 HD2 -0.06 -0.01 -0.09 -0.04 7.15 6.96 2r17B1 TYR 48 HE2 -0.08 0.02 -0.06 -0.04 6.85 6.69 2r17B1 LEU 49 H -0.04 0.38 -0.17 -0.55 8.37 7.99 2r17B1 LEU 49 HA -0.30 0.03 0.41 -0.75 4.35 3.75 2r17B1 LEU 49 HB2 -0.15 0.11 0.14 -0.04 1.64 1.70 2r17B1 LEU 49 HB3 -0.13 -0.02 -0.08 -0.04 1.64 1.36 2r17B1 LEU 49 HG 0.07 0.14 0.04 -0.04 1.64 1.84 2r17B1 LEU 49 HD13 -0.00 -0.05 -0.12 -0.04 0.93 0.72 2r17B1 LEU 49 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.71 2r17B1 LYS 50 H -0.34 0.48 -0.25 -0.55 8.42 7.75 2r17B1 LYS 50 HA -0.26 0.13 0.37 -0.75 4.32 3.80 2r17B1 LYS 50 HB2 -0.68 -0.07 0.04 -0.04 1.87 1.11 2r17B1 LYS 50 HB3 -0.29 0.11 0.11 -0.04 1.79 1.69 2r17B1 LYS 50 HG2 -0.17 -0.11 0.02 -0.04 1.46 1.17 2r17B1 LYS 50 HG3 -0.15 0.03 0.08 -0.04 1.46 1.38 2r17B1 LYS 50 HD2 -0.17 0.17 0.14 -0.04 1.69 1.79 2r17B1 LYS 50 HD3 -0.22 -0.09 0.04 -0.04 1.68 1.37 2r17B1 LYS 50 HE2 -0.02 -0.09 0.05 -0.04 2.99 2.90 2r17B1 LYS 50 HE3 -0.06 -0.02 0.09 -0.04 2.99 2.96 2r17B1 THR 51 H -0.27 0.28 -0.64 -0.55 8.28 7.11 2r17B1 THR 51 HA -0.14 0.12 0.74 -0.75 4.39 4.36 2r17B1 THR 51 HB -0.12 -0.07 0.07 -0.04 4.32 4.15 2r17B1 THR 51 HG23 -0.10 0.08 -0.01 -0.04 1.22 1.15 2r17B1 LEU 52 H -0.31 0.29 -0.16 -0.55 8.37 7.64 2r17B1 LEU 52 HA -0.20 0.03 0.48 -0.75 4.35 3.90 2r17B1 LEU 52 HB2 -0.26 0.11 0.03 -0.04 1.64 1.48 2r17B1 LEU 52 HB3 -0.22 -0.07 -0.03 -0.04 1.64 1.28 2r17B1 LEU 52 HG -0.72 0.22 0.04 -0.04 1.64 1.14 2r17B1 LEU 52 HD13 -0.40 -0.05 -0.09 -0.04 0.93 0.35 2r17B1 LEU 52 HD23 -0.33 -0.01 -0.21 -0.04 0.89 0.30 2r17B1 ALA 53 H -0.17 0.36 -0.38 -0.55 8.40 7.67 2r17B1 ALA 53 HA -0.10 0.08 0.31 -0.75 4.34 3.87 2r17B1 ALA 53 HB3 -0.10 0.02 -0.34 -0.04 1.41 0.96 2r17B1 GLY 54 H -0.09 0.14 0.08 -0.55 8.43 8.02 2r17B1 GLY 54 HA2 -0.08 0.21 0.71 -0.51 4.01 4.34 2r17B1 GLY 54 HA3 -0.06 -0.01 0.32 -0.51 4.01 3.75 2r17B1 ASP 55 H -0.06 0.16 0.08 -0.55 8.40 8.03 2r17B1 ASP 55 HA -0.10 0.09 0.63 -0.75 4.63 4.50 2r17B1 ASP 55 HB2 0.05 0.00 0.17 -0.04 2.71 2.89 2r17B1 ASP 55 HB3 0.18 0.10 0.32 -0.04 2.70 3.25 2r17B1 VAL 56 H -0.17 0.29 0.17 -0.55 8.24 7.98 2r17B1 VAL 56 HA -0.11 0.19 0.95 -0.75 4.13 4.40 2r17B1 VAL 56 HB -0.05 -0.01 0.05 -0.04 2.12 2.06 2r17B1 VAL 56 HG13 -0.03 -0.04 -0.28 -0.04 0.97 0.58 2r17B1 VAL 56 HG23 -0.14 0.02 -0.50 -0.04 0.95 0.28 2r17B1 HIS 57 H 0.00 0.84 0.30 -0.55 8.41 9.01 2r17B1 HIS 57 HA 0.02 0.15 0.93 -0.75 4.63 4.97 2r17B1 HIS 57 HB2 -0.01 -0.02 0.19 -0.04 3.26 3.39 2r17B1 HIS 57 HB3 -0.00 0.01 -0.05 -0.04 3.20 3.12 2r17B1 HIS 57 HD2 -0.01 0.02 -0.16 -0.04 6.97 6.79 2r17B1 HIS 57 HE1 0.01 0.01 -0.05 -0.04 7.75 7.67 2r17B1 ILE 58 H 0.02 0.26 0.14 -0.55 8.25 8.12 2r17B1 ILE 58 HA -0.07 0.25 1.01 -0.75 4.18 4.61 2r17B1 ILE 58 HB -0.59 0.01 -0.01 -0.04 1.89 1.26 2r17B1 ILE 58 HG12 -0.07 0.03 -0.29 -0.04 1.49 1.12 2r17B1 ILE 58 HG13 0.00 0.07 -0.34 -0.04 1.21 0.90 2r17B1 ILE 58 HG23 -0.60 -0.02 -0.13 -0.04 0.93 0.14 2r17B1 ILE 58 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.71 2r17B1 VAL 59 H -0.05 0.32 0.05 -0.55 8.24 8.02 2r17B1 VAL 59 HA 0.05 0.31 0.80 -0.75 4.13 4.54 2r17B1 VAL 59 HB 0.07 0.21 -0.13 -0.04 2.12 2.24 2r17B1 VAL 59 HG13 0.04 0.03 -0.44 -0.04 0.97 0.57 2r17B1 VAL 59 HG23 0.07 -0.01 -0.29 -0.04 0.95 0.69 2r17B1 ARG 60 H 0.12 0.74 -0.10 -0.55 8.46 8.67 2r17B1 ARG 60 HA 0.19 -0.15 0.44 -0.75 4.34 4.07 2r17B1 ARG 60 HB2 0.15 0.20 -0.26 -0.04 1.90 1.95 2r17B1 ARG 60 HB3 0.11 -0.04 -0.06 -0.04 1.80 1.77 2r17B1 ARG 60 HG2 0.07 0.10 -0.13 -0.04 1.67 1.67 2r17B1 ARG 60 HG3 0.13 -0.01 -0.04 -0.04 1.67 1.71 2r17B1 ARG 60 HD2 0.05 -0.05 -0.10 -0.04 3.22 3.08 2r17B1 ARG 60 HD3 0.02 -0.01 -0.09 -0.04 3.22 3.10 2r17B1 GLY 61 H 0.03 -0.10 0.29 -0.55 8.43 8.10 2r17B1 GLY 61 HA2 -0.43 0.21 0.62 -0.51 4.01 3.90 2r17B1 GLY 61 HA3 -0.36 -0.17 0.36 -0.51 4.01 3.33 2r17B1 ASP 62 H -0.70 0.13 0.14 -0.55 8.40 7.43 2r17B1 ASP 62 HA -0.52 0.20 0.39 -0.75 4.63 3.95 2r17B1 ASP 62 HB2 -0.57 0.10 0.12 -0.04 2.71 2.31 2r17B1 ASP 62 HB3 -1.50 -0.05 0.12 -0.04 2.70 1.23 2r17B1 PHE 63 H 0.00 -0.15 -0.41 -0.55 8.34 7.23 2r17B1 PHE 63 HA 0.03 0.34 0.86 -0.75 4.62 5.10 2r17B1 PHE 63 HB2 0.15 -0.11 -0.02 -0.04 3.15 3.12 2r17B1 PHE 63 HB3 0.21 -0.03 0.06 -0.04 3.06 3.26 2r17B1 PHE 63 HD2 0.20 -0.05 -0.05 -0.04 7.28 7.33 2r17B1 PHE 63 HE2 0.02 0.01 -0.03 -0.04 7.38 7.33 2r17B1 PHE 63 HZ 0.02 0.02 -0.03 -0.04 7.32 7.29 2r17B1 ASP 64 H 0.00 0.31 -0.23 -0.55 8.40 7.93 2r17B1 ASP 64 HA 0.06 -0.06 0.60 -0.75 4.63 4.47 2r17B1 ASP 64 HB2 0.07 0.20 0.18 -0.04 2.71 3.11 2r17B1 ASP 64 HB3 0.13 0.18 -0.08 -0.04 2.70 2.88 2r17B1 GLU 65 H 0.02 0.27 0.29 -0.55 8.60 8.64 2r17B1 GLU 65 HA 0.01 0.17 0.51 -0.75 4.29 4.24 2r17B1 GLU 65 HB2 -0.02 -0.11 0.18 -0.04 2.09 2.10 2r17B1 GLU 65 HB3 -0.00 0.00 0.08 -0.04 1.99 2.03 2r17B1 GLU 65 HG2 0.04 0.05 0.04 -0.04 2.34 2.44 2r17B1 GLU 65 HG3 -0.01 0.31 0.22 -0.04 2.34 2.81 2r17B1 ASN 66 H -0.08 0.02 0.02 -0.55 8.53 7.94 2r17B1 ASN 66 HA -0.20 0.10 0.47 -0.75 4.76 4.38 2r17B1 ASN 66 HB2 -0.33 0.00 0.10 -0.04 2.88 2.61 2r17B1 ASN 66 HB3 -0.86 -0.05 0.15 -0.04 2.79 2.00 2r17B1 ASN 66 HD21 -0.59 0.11 -0.06 -0.04 7.03 6.45 2r17B1 ASN 66 HD22 -1.06 -0.02 -0.03 -0.04 7.74 6.59 2r17B1 LEU 67 H -0.12 0.26 0.27 -0.55 8.37 8.24 2r17B1 LEU 67 HA -0.06 0.13 0.40 -0.75 4.35 4.07 2r17B1 LEU 67 HB2 -0.05 0.10 0.15 -0.04 1.64 1.80 2r17B1 LEU 67 HB3 -0.05 -0.02 0.08 -0.04 1.64 1.60 2r17B1 LEU 67 HG -0.02 0.01 0.13 -0.04 1.64 1.72 2r17B1 LEU 67 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.88 2r17B1 LEU 67 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.86 2r17B1 ASN 68 H -0.30 -0.11 -0.87 -0.55 8.53 6.71 2r17B1 ASN 68 HA -0.08 0.24 0.79 -0.75 4.76 4.96 2r17B1 ASN 68 HB2 -0.27 -0.09 -0.03 -0.04 2.88 2.45 2r17B1 ASN 68 HB3 -0.12 0.04 0.00 -0.04 2.79 2.67 2r17B1 ASN 68 HD21 -0.09 0.02 -0.04 -0.04 7.03 6.89 2r17B1 ASN 68 HD22 -0.15 -0.05 -0.03 -0.04 7.74 7.46 2r17B1 TYR 69 H -0.30 0.14 -0.11 -0.55 8.29 7.47 2r17B1 TYR 69 HA -0.02 0.13 0.46 -0.75 4.56 4.37 2r17B1 TYR 69 HB2 -0.01 -0.08 -0.14 -0.04 3.06 2.79 2r17B1 TYR 69 HB3 0.01 0.17 -0.25 -0.04 2.98 2.87 2r17B1 TYR 69 HD2 -0.04 0.04 -0.06 -0.04 7.15 7.04 2r17B1 TYR 69 HE2 -0.21 -0.07 -0.05 -0.04 6.85 6.48 2r17B1 PRO 70 HA 0.05 0.11 0.64 -0.51 4.44 4.73 2r17B1 PRO 70 HB2 0.03 0.20 0.14 -0.04 2.28 2.60 2r17B1 PRO 70 HB3 0.04 0.02 0.16 -0.04 2.02 2.19 2r17B1 PRO 70 HG2 0.06 0.01 0.08 -0.04 2.03 2.13 2r17B1 PRO 70 HG3 0.06 0.02 0.11 -0.04 2.03 2.17 2r17B1 PRO 70 HD2 0.16 0.19 0.32 -0.04 3.68 4.31 2r17B1 PRO 70 HD3 0.10 0.18 0.22 -0.04 3.65 4.11 2r17B1 GLU 71 H 0.04 0.15 0.20 -0.55 8.60 8.44 2r17B1 GLU 71 HA 0.07 0.05 0.46 -0.75 4.29 4.12 2r17B1 GLU 71 HB2 0.04 0.02 0.19 -0.04 2.09 2.31 2r17B1 GLU 71 HB3 0.05 0.01 0.05 -0.04 1.99 2.06 2r17B1 GLU 71 HG2 0.04 -0.00 0.00 -0.04 2.34 2.34 2r17B1 GLU 71 HG3 0.04 -0.05 0.08 -0.04 2.34 2.37 2r17B1 GLN 72 H 0.03 0.14 0.02 -0.55 8.47 8.12 2r17B1 GLN 72 HA 0.07 0.28 0.88 -0.75 4.36 4.83 2r17B1 GLN 72 HB2 0.16 0.04 0.15 -0.04 2.15 2.46 2r17B1 GLN 72 HB3 0.19 -0.07 -0.05 -0.04 2.02 2.05 2r17B1 GLN 72 HG2 -0.15 0.03 -0.26 -0.04 2.40 1.97 2r17B1 GLN 72 HG3 -0.06 0.03 -0.08 -0.04 2.39 2.24 2r17B1 GLN 72 HE21 0.01 -0.02 0.03 -0.04 6.97 6.95 2r17B1 GLN 72 HE22 -0.04 0.05 -0.03 -0.04 7.69 7.63 2r17B1 LYS 73 H -0.01 0.43 0.32 -0.55 8.42 8.61 2r17B1 LYS 73 HA -0.10 0.06 0.57 -0.75 4.32 4.10 2r17B1 LYS 73 HB2 0.00 0.13 -0.42 -0.04 1.87 1.54 2r17B1 LYS 73 HB3 -0.02 -0.04 -0.17 -0.04 1.79 1.53 2r17B1 LYS 73 HG2 -0.09 -0.01 -0.27 -0.04 1.46 1.05 2r17B1 LYS 73 HG3 -0.04 0.01 0.06 -0.04 1.46 1.45 2r17B1 LYS 73 HD2 0.05 0.06 -0.07 -0.04 1.69 1.69 2r17B1 LYS 73 HD3 0.05 -0.06 -0.17 -0.04 1.68 1.45 2r17B1 LYS 73 HE2 0.01 0.00 -0.07 -0.04 2.99 2.90 2r17B1 LYS 73 HE3 0.06 0.02 0.00 -0.04 2.99 3.03 2r17B1 VAL 74 H -0.12 0.25 0.13 -0.55 8.24 7.94 2r17B1 VAL 74 HA -0.08 0.44 1.11 -0.75 4.13 4.85 2r17B1 VAL 74 HB -0.08 0.02 -0.07 -0.04 2.12 1.94 2r17B1 VAL 74 HG13 -0.19 0.01 -0.17 -0.04 0.97 0.58 2r17B1 VAL 74 HG23 -0.15 -0.02 0.07 -0.04 0.95 0.81 2r17B1 VAL 75 H -0.12 0.49 0.21 -0.55 8.24 8.27 2r17B1 VAL 75 HA -0.17 0.16 0.94 -0.75 4.13 4.30 2r17B1 VAL 75 HB -0.57 -0.02 -0.07 -0.04 2.12 1.42 2r17B1 VAL 75 HG13 -0.24 -0.00 -0.09 -0.04 0.97 0.61 2r17B1 VAL 75 HG23 -0.43 0.01 -0.13 -0.04 0.95 0.36 2r17B1 THR 76 H -0.10 0.18 0.15 -0.55 8.28 7.96 2r17B1 THR 76 HA -0.02 0.26 1.15 -0.75 4.39 5.02 2r17B1 THR 76 HB -0.03 -0.02 -0.02 -0.04 4.32 4.21 2r17B1 THR 76 HG23 -0.02 -0.02 0.09 -0.04 1.22 1.23 2r17B1 VAL 77 H 0.03 0.57 0.18 -0.55 8.24 8.48 2r17B1 VAL 77 HA -0.01 0.13 0.85 -0.75 4.13 4.34 2r17B1 VAL 77 HB -0.01 -0.03 0.06 -0.04 2.12 2.09 2r17B1 VAL 77 HG13 0.08 -0.00 -0.12 -0.04 0.97 0.89 2r17B1 VAL 77 HG23 -0.35 -0.00 -0.26 -0.04 0.95 0.29 2r17B1 GLY 78 H 0.07 0.17 0.09 -0.55 8.43 8.21 2r17B1 GLY 78 HA2 0.08 0.09 0.32 -0.51 4.01 3.99 2r17B1 GLY 78 HA3 0.15 0.06 0.47 -0.51 4.01 4.18 2r17B1 GLN 79 H 0.08 0.06 0.16 -0.55 8.47 8.23 2r17B1 GLN 79 HA -0.06 0.17 0.50 -0.75 4.36 4.22 2r17B1 GLN 79 HB2 -0.37 -0.07 0.13 -0.04 2.15 1.80 2r17B1 GLN 79 HB3 -0.16 0.09 0.18 -0.04 2.02 2.08 2r17B1 GLN 79 HG2 -0.03 0.08 0.03 -0.04 2.40 2.44 2r17B1 GLN 79 HG3 -0.02 -0.18 0.19 -0.04 2.39 2.35 2r17B1 GLN 79 HE21 -0.03 0.06 -0.03 -0.04 6.97 6.93 2r17B1 GLN 79 HE22 -0.02 0.02 0.01 -0.04 7.69 7.67 2r17B1 PHE 80 H 0.20 0.30 -0.81 -0.55 8.34 7.48 2r17B1 PHE 80 HA 0.02 0.17 1.00 -0.75 4.62 5.06 2r17B1 PHE 80 HB2 0.01 0.29 0.10 -0.04 3.15 3.52 2r17B1 PHE 80 HB3 0.02 -0.03 -0.15 -0.04 3.06 2.85 2r17B1 PHE 80 HD2 0.06 0.00 -0.08 -0.04 7.28 7.21 2r17B1 PHE 80 HE2 0.18 -0.08 -0.17 -0.04 7.38 7.26 2r17B1 PHE 80 HZ 0.06 -0.01 -0.38 -0.04 7.32 6.95 2r17B1 LYS 81 H 0.10 0.15 0.17 -0.55 8.42 8.28 2r17B1 LYS 81 HA 0.03 0.17 0.80 -0.75 4.32 4.57 2r17B1 LYS 81 HB2 0.03 -0.09 0.27 -0.04 1.87 2.04 2r17B1 LYS 81 HB3 0.02 0.09 0.00 -0.04 1.79 1.86 2r17B1 LYS 81 HG2 0.00 -0.00 -0.12 -0.04 1.46 1.30 2r17B1 LYS 81 HG3 -0.00 0.01 -0.04 -0.04 1.46 1.39 2r17B1 LYS 81 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.55 2r17B1 LYS 81 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 2r17B1 LYS 81 HE2 0.02 0.14 0.07 -0.04 2.99 3.17 2r17B1 LYS 81 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 2r17B1 ILE 82 H 0.00 0.68 0.24 -0.55 8.25 8.62 2r17B1 ILE 82 HA 0.02 0.22 1.19 -0.75 4.18 4.86 2r17B1 ILE 82 HB -0.04 -0.02 0.06 -0.04 1.89 1.84 2r17B1 ILE 82 HG12 0.02 -0.05 -0.19 -0.04 1.49 1.24 2r17B1 ILE 82 HG13 0.04 -0.01 -0.20 -0.04 1.21 1.00 2r17B1 ILE 82 HG23 -0.03 0.02 -0.14 -0.04 0.93 0.74 2r17B1 ILE 82 HD13 -0.05 0.00 -0.12 -0.04 0.88 0.68 2r17B1 GLY 83 H 0.03 0.74 0.47 -0.55 8.43 9.13 2r17B1 GLY 83 HA2 0.09 0.22 0.95 -0.51 4.01 4.75 2r17B1 GLY 83 HA3 0.27 -0.02 0.36 -0.51 4.01 4.10 2r17B1 LEU 84 H 0.08 0.74 0.40 -0.55 8.37 9.04 2r17B1 LEU 84 HA 0.04 0.29 0.97 -0.75 4.35 4.90 2r17B1 LEU 84 HB2 -0.00 -0.01 -0.19 -0.04 1.64 1.40 2r17B1 LEU 84 HB3 0.02 -0.07 -0.03 -0.04 1.64 1.52 2r17B1 LEU 84 HG 0.02 -0.01 -0.18 -0.04 1.64 1.42 2r17B1 LEU 84 HD13 0.03 -0.02 -0.25 -0.04 0.93 0.65 2r17B1 LEU 84 HD23 0.04 -0.01 -0.29 -0.04 0.89 0.58 2r17B1 ILE 85 H 0.05 0.64 0.28 -0.55 8.25 8.67 2r17B1 ILE 85 HA 0.09 0.24 0.86 -0.75 4.18 4.61 2r17B1 ILE 85 HB 0.18 0.04 -0.20 -0.04 1.89 1.87 2r17B1 ILE 85 HG12 -0.02 -0.08 -0.07 -0.04 1.49 1.27 2r17B1 ILE 85 HG13 -0.01 -0.18 0.10 -0.04 1.21 1.08 2r17B1 ILE 85 HG23 -0.01 0.02 -0.13 -0.04 0.93 0.77 2r17B1 ILE 85 HD13 0.12 0.05 -0.03 -0.04 0.88 0.98 2r17B1 HIS 86 H 0.10 0.32 0.17 -0.55 8.41 8.46 2r17B1 HIS 86 HA 0.04 0.32 0.50 -0.75 4.63 4.73 2r17B1 HIS 86 HB2 0.09 0.19 -0.03 -0.04 3.26 3.48 2r17B1 HIS 86 HB3 0.04 -0.06 0.19 -0.04 3.20 3.33 2r17B1 HIS 86 HD2 0.08 0.28 -0.09 -0.04 6.97 7.20 2r17B1 HIS 86 HE1 0.43 0.13 0.02 -0.04 7.75 8.29 2r17B1 GLY 87 H -0.15 0.07 -0.06 -0.55 8.43 7.74 2r17B1 GLY 87 HA2 -0.10 0.08 0.28 -0.51 4.01 3.75 2r17B1 GLY 87 HA3 -0.20 0.33 0.82 -0.51 4.01 4.46 2r17B1 HIS 88 H -0.18 0.09 -0.06 -0.55 8.41 7.71 2r17B1 HIS 88 HA -0.92 0.17 0.39 -0.75 4.63 3.52 2r17B1 HIS 88 HB2 -0.42 0.09 0.11 -0.04 3.26 3.00 2r17B1 HIS 88 HB3 -1.30 -0.04 0.09 -0.04 3.20 1.90 2r17B1 HIS 88 HD2 0.00 0.07 -0.18 -0.04 6.97 6.82 2r17B1 HIS 88 HE1 -0.02 0.25 -0.06 -0.04 7.75 7.88 2r17B1 GLN 89 H -0.32 -0.15 -0.54 -0.55 8.47 6.93 2r17B1 GLN 89 HA 0.03 0.18 0.59 -0.75 4.36 4.40 2r17B1 GLN 89 HB2 -0.08 -0.01 -0.09 -0.04 2.15 1.93 2r17B1 GLN 89 HB3 -0.03 0.06 0.01 -0.04 2.02 2.02 2r17B1 GLN 89 HG2 -0.10 0.06 -0.03 -0.04 2.40 2.29 2r17B1 GLN 89 HG3 -0.31 0.03 -0.11 -0.04 2.39 1.96 2r17B1 GLN 89 HE21 -0.10 -0.08 0.15 -0.04 6.97 6.89 2r17B1 GLN 89 HE22 -0.09 0.07 0.03 -0.04 7.69 7.67 2r17B1 VAL 90 H 0.01 0.16 -0.23 -0.55 8.24 7.64 2r17B1 VAL 90 HA 0.04 0.09 0.49 -0.75 4.13 3.99 2r17B1 VAL 90 HB 0.09 0.00 0.04 -0.04 2.12 2.21 2r17B1 VAL 90 HG13 0.01 0.05 -0.34 -0.04 0.97 0.65 2r17B1 VAL 90 HG23 -0.03 -0.04 -0.07 -0.04 0.95 0.76 2r17B1 ILE 91 H 0.05 0.25 0.08 -0.55 8.25 8.08 2r17B1 ILE 91 HA 0.04 0.01 0.71 -0.75 4.18 4.19 2r17B1 ILE 91 HB -0.01 0.00 0.03 -0.04 1.89 1.87 2r17B1 ILE 91 HG12 0.07 0.18 -0.19 -0.04 1.49 1.51 2r17B1 ILE 91 HG13 0.03 -0.03 -0.08 -0.04 1.21 1.09 2r17B1 ILE 91 HG23 -0.15 -0.01 -0.04 -0.04 0.93 0.68 2r17B1 ILE 91 HD13 0.18 0.05 -0.42 -0.04 0.88 0.65 2r17B1 PRO 92 HA -0.14 0.05 0.37 -0.51 4.44 4.21 2r17B1 PRO 92 HB2 -0.02 -0.00 -0.03 -0.04 2.28 2.19 2r17B1 PRO 92 HB3 -0.09 0.05 0.06 -0.04 2.02 2.01 2r17B1 PRO 92 HG2 -0.05 0.04 0.04 -0.04 2.03 2.02 2r17B1 PRO 92 HG3 -0.08 0.04 0.00 -0.04 2.03 1.95 2r17B1 PRO 92 HD2 -0.02 0.00 0.26 -0.04 3.68 3.88 2r17B1 PRO 92 HD3 -0.03 0.18 0.10 -0.04 3.65 3.85 2r17B1 TRP 93 H -0.08 0.08 0.14 -0.55 7.97 7.56 2r17B1 TRP 93 HA 0.06 0.26 0.42 -0.75 4.62 4.60 2r17B1 TRP 93 HB2 0.05 -0.04 0.11 -0.04 3.23 3.31 2r17B1 TRP 93 HB3 0.14 -0.00 -0.04 -0.04 3.23 3.29 2r17B1 TRP 93 HD1 0.07 0.57 0.02 -0.04 7.22 7.84 2r17B1 TRP 93 HE1 0.08 0.24 0.03 -0.04 10.20 10.51 2r17B1 TRP 93 HE3 0.03 0.00 -0.02 -0.04 7.59 7.56 2r17B1 TRP 93 HZ2 0.14 0.02 0.02 -0.04 7.44 7.57 2r17B1 TRP 93 HZ3 0.03 -0.02 -0.02 -0.04 7.13 7.08 2r17B1 TRP 93 HH2 0.13 -0.01 -0.00 -0.04 7.19 7.27 2r17B1 GLY 94 H 0.17 0.17 0.12 -0.55 8.43 8.35 2r17B1 GLY 94 HA2 0.06 -0.00 0.34 -0.51 4.01 3.90 2r17B1 GLY 94 HA3 0.08 0.11 0.46 -0.51 4.01 4.16 2r17B1 ASP 95 H 0.06 0.38 -0.92 -0.55 8.40 7.37 2r17B1 ASP 95 HA -0.03 0.08 0.14 -0.75 4.63 4.07 2r17B1 ASP 95 HB2 0.00 0.03 -0.06 -0.04 2.71 2.64 2r17B1 ASP 95 HB3 -0.00 -0.03 -0.11 -0.04 2.70 2.52 2r17B1 ALA 97 HA -0.05 -0.01 0.30 -0.75 4.34 3.83 2r17B1 ALA 97 HB3 -0.04 0.01 0.01 -0.04 1.41 1.36 2r17B1 SER 98 H -0.05 0.19 -1.22 -0.55 8.46 6.84 2r17B1 SER 98 HA -0.02 0.05 0.39 -0.75 4.49 4.16 2r17B1 SER 98 HB2 -0.01 0.18 -0.16 -0.04 3.95 3.92 2r17B1 SER 98 HB3 -0.00 -0.08 -0.19 -0.04 3.93 3.61 2r17B1 LEU 99 H -0.08 0.50 0.20 -0.55 8.37 8.45 2r17B1 LEU 99 HA -0.05 0.04 0.40 -0.75 4.35 3.98 2r17B1 LEU 99 HB2 -0.25 0.00 -0.06 -0.04 1.64 1.29 2r17B1 LEU 99 HB3 -0.10 -0.01 -0.12 -0.04 1.64 1.37 2r17B1 LEU 99 HG -0.04 0.14 -0.11 -0.04 1.64 1.59 2r17B1 LEU 99 HD13 -0.06 -0.00 -0.11 -0.04 0.93 0.72 2r17B1 LEU 99 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.71 2r17B1 ALA 100 H -0.10 0.13 -0.33 -0.55 8.40 7.56 2r17B1 ALA 100 HA 0.21 0.05 0.27 -0.75 4.34 4.12 2r17B1 ALA 100 HB3 0.11 0.07 0.04 -0.04 1.41 1.59 2r17B1 LEU 101 H 0.00 0.62 -0.17 -0.55 8.37 8.28 2r17B1 LEU 101 HA 0.02 -0.01 0.35 -0.75 4.35 3.96 2r17B1 LEU 101 HB2 0.00 -0.03 0.08 -0.04 1.64 1.65 2r17B1 LEU 101 HB3 -0.01 0.11 0.17 -0.04 1.64 1.87 2r17B1 LEU 101 HG -0.02 0.04 -0.16 -0.04 1.64 1.45 2r17B1 LEU 101 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.77 2r17B1 LEU 101 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 2r17B1 LEU 102 H -0.06 0.44 -0.33 -0.55 8.37 7.87 2r17B1 LEU 102 HA -0.18 0.01 0.40 -0.75 4.35 3.82 2r17B1 LEU 102 HB2 -0.17 0.01 0.06 -0.04 1.64 1.51 2r17B1 LEU 102 HB3 -0.20 0.15 0.08 -0.04 1.64 1.63 2r17B1 LEU 102 HG -1.14 -0.01 -0.19 -0.04 1.64 0.25 2r17B1 LEU 102 HD13 -0.42 -0.01 -0.01 -0.04 0.93 0.45 2r17B1 LEU 102 HD23 -0.25 -0.02 -0.11 -0.04 0.89 0.47 2r17B1 GLN 103 H -0.02 0.54 -0.26 -0.55 8.47 8.18 2r17B1 GLN 103 HA -0.06 -0.06 0.35 -0.75 4.36 3.84 2r17B1 GLN 103 HB2 0.21 0.01 0.03 -0.04 2.15 2.36 2r17B1 GLN 103 HB3 0.13 0.19 0.17 -0.04 2.02 2.46 2r17B1 GLN 103 HG2 -0.04 -0.07 -0.09 -0.04 2.40 2.16 2r17B1 GLN 103 HG3 -0.01 -0.03 -0.11 -0.04 2.39 2.19 2r17B1 GLN 103 HE21 0.03 -0.06 -0.10 -0.04 6.97 6.80 2r17B1 GLN 103 HE22 0.00 0.43 0.08 -0.04 7.69 8.16 2r17B1 ARG 104 H 0.03 0.53 -0.08 -0.55 8.46 8.40 2r17B1 ARG 104 HA 0.05 0.01 0.33 -0.75 4.34 3.97 2r17B1 ARG 104 HB2 0.03 0.16 0.14 -0.04 1.90 2.18 2r17B1 ARG 104 HB3 0.03 -0.02 -0.05 -0.04 1.80 1.72 2r17B1 ARG 104 HG2 0.04 -0.02 0.02 -0.04 1.67 1.67 2r17B1 ARG 104 HG3 0.05 0.01 0.01 -0.04 1.67 1.70 2r17B1 ARG 104 HD2 0.03 0.01 -0.01 -0.04 3.22 3.20 2r17B1 ARG 104 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 2r17B1 GLN 105 H 0.01 0.28 -0.43 -0.55 8.47 7.78 2r17B1 GLN 105 HA 0.08 0.03 0.44 -0.75 4.36 4.17 2r17B1 GLN 105 HB2 0.05 -0.01 0.08 -0.04 2.15 2.22 2r17B1 GLN 105 HB3 0.07 0.10 0.12 -0.04 2.02 2.27 2r17B1 GLN 105 HG2 0.22 0.02 -0.19 -0.04 2.40 2.40 2r17B1 GLN 105 HG3 0.10 -0.04 0.01 -0.04 2.39 2.41 2r17B1 GLN 105 HE21 0.24 -0.06 -0.06 -0.04 6.97 7.05 2r17B1 GLN 105 HE22 0.33 0.02 -0.11 -0.04 7.69 7.89 2r17B1 PHE 106 H 0.18 0.50 -0.00 -0.55 8.34 8.47 2r17B1 PHE 106 HA 0.00 0.01 0.41 -0.75 4.62 4.29 2r17B1 PHE 106 HB2 0.01 0.04 0.08 -0.04 3.15 3.24 2r17B1 PHE 106 HB3 -0.00 -0.06 -0.13 -0.04 3.06 2.83 2r17B1 PHE 106 HD2 0.00 -0.05 -0.13 -0.04 7.28 7.06 2r17B1 PHE 106 HE2 0.00 -0.03 -0.11 -0.04 7.38 7.20 2r17B1 PHE 106 HZ -0.00 -0.06 -0.08 -0.04 7.32 7.13 2r17B1 ASP 107 H 0.14 0.67 -0.17 -0.55 8.40 8.49 2r17B1 ASP 107 HA 0.06 0.03 0.23 -0.75 4.63 4.20 2r17B1 ASP 107 HB2 0.06 0.08 -0.31 -0.04 2.71 2.50 2r17B1 ASP 107 HB3 0.05 0.10 0.22 -0.04 2.70 3.02 2r17B1 VAL 108 H 0.08 0.12 -0.06 -0.55 8.24 7.84 2r17B1 VAL 108 HA 0.05 0.20 0.88 -0.75 4.13 4.50 2r17B1 VAL 108 HB 0.05 0.14 0.07 -0.04 2.12 2.33 2r17B1 VAL 108 HG13 0.12 -0.02 -0.41 -0.04 0.97 0.62 2r17B1 VAL 108 HG23 0.07 -0.03 -0.20 -0.04 0.95 0.75 2r17B1 ASP 109 H 0.07 0.47 0.35 -0.55 8.40 8.74 2r17B1 ASP 109 HA 0.06 0.14 0.63 -0.75 4.63 4.71 2r17B1 ASP 109 HB2 0.31 -0.06 0.14 -0.04 2.71 3.06 2r17B1 ASP 109 HB3 0.27 -0.02 0.07 -0.04 2.70 2.99 2r17B1 ILE 110 H 0.05 0.30 0.18 -0.55 8.25 8.23 2r17B1 ILE 110 HA -0.23 0.47 1.11 -0.75 4.18 4.78 2r17B1 ILE 110 HB -0.04 -0.08 -0.01 -0.04 1.89 1.71 2r17B1 ILE 110 HG12 0.02 0.06 -0.23 -0.04 1.49 1.31 2r17B1 ILE 110 HG13 0.20 -0.15 -0.30 -0.04 1.21 0.92 2r17B1 ILE 110 HG23 -0.22 -0.00 -0.28 -0.04 0.93 0.39 2r17B1 ILE 110 HD13 -0.21 0.00 -0.19 -0.04 0.88 0.44 2r17B1 LEU 111 H -0.39 0.65 0.29 -0.55 8.37 8.38 2r17B1 LEU 111 HA -0.04 0.15 1.05 -0.75 4.35 4.75 2r17B1 LEU 111 HB2 -0.11 0.00 -0.12 -0.04 1.64 1.37 2r17B1 LEU 111 HB3 -0.12 -0.04 0.08 -0.04 1.64 1.52 2r17B1 LEU 111 HG 0.02 -0.02 -0.33 -0.04 1.64 1.27 2r17B1 LEU 111 HD13 -0.01 0.04 -0.16 -0.04 0.93 0.76 2r17B1 LEU 111 HD23 0.07 -0.03 -0.15 -0.04 0.89 0.74 2r17B1 ILE 112 H -0.03 0.85 0.32 -0.55 8.25 8.85 2r17B1 ILE 112 HA -0.09 0.18 0.87 -0.75 4.18 4.38 2r17B1 ILE 112 HB -0.01 -0.03 0.17 -0.04 1.89 1.98 2r17B1 ILE 112 HG12 -0.06 -0.01 -0.10 -0.04 1.49 1.27 2r17B1 ILE 112 HG13 -0.03 -0.03 -0.10 -0.04 1.21 1.01 2r17B1 ILE 112 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 2r17B1 ILE 112 HD13 -0.08 -0.01 -0.15 -0.04 0.88 0.60 2r17B1 SER 113 H -0.05 0.84 0.52 -0.55 8.46 9.23 2r17B1 SER 113 HA -0.03 0.35 0.83 -0.75 4.49 4.89 2r17B1 SER 113 HB2 -0.03 -0.04 -0.09 -0.04 3.95 3.76 2r17B1 SER 113 HB3 -0.03 0.01 -0.15 -0.04 3.93 3.73 2r17B1 GLY 114 H -0.12 0.51 0.17 -0.55 8.43 8.44 2r17B1 GLY 114 HA2 -0.01 0.10 0.83 -0.51 4.01 4.42 2r17B1 GLY 114 HA3 -0.05 -0.06 0.44 -0.51 4.01 3.82 2r17B1 HIS 115 H -0.03 0.14 0.09 -0.55 8.41 8.07 2r17B1 HIS 115 HA 0.04 -0.01 0.34 -0.75 4.63 4.25 2r17B1 HIS 115 HB2 -0.67 -0.11 -0.33 -0.04 3.26 2.11 2r17B1 HIS 115 HB3 -0.30 0.31 0.14 -0.04 3.20 3.31 2r17B1 HIS 115 HD2 -1.09 0.07 -0.18 -0.04 6.97 5.72 2r17B1 HIS 115 HE1 -0.37 0.01 0.00 -0.04 7.75 7.35 2r17B1 THR 116 H -0.00 0.42 -0.81 -0.55 8.28 7.34 2r17B1 THR 116 HA -0.17 0.12 0.43 -0.75 4.39 4.01 2r17B1 THR 116 HB 0.01 0.13 0.03 -0.04 4.32 4.45 2r17B1 THR 116 HG23 0.04 0.00 -0.14 -0.04 1.22 1.08 2r17B1 HIS 117 H 0.20 -0.03 -0.39 -0.55 8.41 7.65 2r17B1 HIS 117 HA 0.05 -0.09 0.07 -0.75 4.63 3.91 2r17B1 HIS 117 HB2 -0.05 0.24 -0.07 -0.04 3.26 3.34 2r17B1 HIS 117 HB3 0.01 0.04 0.10 -0.04 3.20 3.30 2r17B1 HIS 117 HD2 0.02 -0.26 -0.44 -0.04 6.97 6.25 2r17B1 HIS 117 HE1 -0.20 0.06 -0.14 -0.04 7.75 7.42 2r17B1 LYS 118 H 0.09 0.04 -0.68 -0.55 8.42 7.32 2r17B1 LYS 118 HA 0.12 0.17 0.82 -0.75 4.32 4.67 2r17B1 LYS 118 HB2 0.05 0.06 -0.11 -0.04 1.87 1.83 2r17B1 LYS 118 HB3 0.04 -0.06 -0.05 -0.04 1.79 1.68 2r17B1 LYS 118 HG2 0.05 0.18 -0.26 -0.04 1.46 1.39 2r17B1 LYS 118 HG3 0.06 -0.00 -0.01 -0.04 1.46 1.46 2r17B1 LYS 118 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.57 2r17B1 LYS 118 HD3 0.01 -0.05 -0.13 -0.04 1.68 1.47 2r17B1 LYS 118 HE2 -0.02 0.16 -0.10 -0.04 2.99 2.99 2r17B1 LYS 118 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2r17B1 PHE 119 H 0.26 0.16 -0.00 -0.55 8.34 8.21 2r17B1 PHE 119 HA 0.04 0.17 0.40 -0.75 4.62 4.47 2r17B1 PHE 119 HB2 0.04 0.09 -0.33 -0.04 3.15 2.91 2r17B1 PHE 119 HB3 0.04 -0.04 -0.01 -0.04 3.06 3.01 2r17B1 PHE 119 HD2 0.03 0.06 -0.13 -0.04 7.28 7.19 2r17B1 PHE 119 HE2 0.02 -0.01 -0.22 -0.04 7.38 7.13 2r17B1 PHE 119 HZ 0.04 0.00 -0.18 -0.04 7.32 7.14 2r17B1 GLU 120 H -0.34 0.52 0.34 -0.55 8.60 8.58 2r17B1 GLU 120 HA -0.69 0.11 0.59 -0.75 4.29 3.54 2r17B1 GLU 120 HB2 -0.08 -0.04 -0.05 -0.04 2.09 1.88 2r17B1 GLU 120 HB3 0.13 -0.04 -0.08 -0.04 1.99 1.96 2r17B1 GLU 120 HG2 -0.14 0.28 -0.18 -0.04 2.34 2.26 2r17B1 GLU 120 HG3 -0.04 0.06 -0.36 -0.04 2.34 1.95 2r17B1 ALA 121 H -0.20 0.22 -0.05 -0.55 8.40 7.82 2r17B1 ALA 121 HA -0.40 0.41 0.77 -0.75 4.34 4.36 2r17B1 ALA 121 HB3 0.10 0.00 -0.04 -0.04 1.41 1.43 2r17B1 PHE 122 H -0.66 0.35 0.19 -0.55 8.34 7.67 2r17B1 PHE 122 HA 0.21 0.18 0.78 -0.75 4.62 5.04 2r17B1 PHE 122 HB2 0.09 0.01 0.11 -0.04 3.15 3.31 2r17B1 PHE 122 HB3 0.01 0.04 -0.11 -0.04 3.06 2.96 2r17B1 PHE 122 HD2 0.00 -0.01 -0.37 -0.04 7.28 6.86 2r17B1 PHE 122 HE2 -0.24 0.00 -0.17 -0.04 7.38 6.93 2r17B1 PHE 122 HZ -0.30 0.03 -0.14 -0.04 7.32 6.87 2r17B1 GLU 123 H 0.42 0.18 0.19 -0.55 8.60 8.85 2r17B1 GLU 123 HA 0.36 0.40 1.05 -0.75 4.29 5.35 2r17B1 GLU 123 HB2 0.33 0.02 -0.03 -0.04 2.09 2.36 2r17B1 GLU 123 HB3 0.27 -0.04 0.12 -0.04 1.99 2.30 2r17B1 GLU 123 HG2 0.26 -0.16 -0.21 -0.04 2.34 2.20 2r17B1 GLU 123 HG3 0.41 0.13 -0.19 -0.04 2.34 2.65 2r17B1 HIS 124 H 0.44 0.65 0.25 -0.55 8.41 9.20 2r17B1 HIS 124 HA 0.21 0.11 0.82 -0.75 4.63 5.01 2r17B1 HIS 124 HB2 0.36 0.04 -0.20 -0.04 3.26 3.42 2r17B1 HIS 124 HB3 0.42 0.02 -0.01 -0.04 3.20 3.59 2r17B1 HIS 124 HD2 0.07 -0.03 -0.11 -0.04 6.97 6.86 2r17B1 HIS 124 HE1 0.02 0.00 0.02 -0.04 7.75 7.74 2r17B1 GLU 125 H -0.17 0.17 0.12 -0.55 8.60 8.17 2r17B1 GLU 125 HA -0.08 0.03 0.35 -0.75 4.29 3.83 2r17B1 GLU 125 HB2 -0.17 0.09 -0.16 -0.04 2.09 1.81 2r17B1 GLU 125 HB3 -0.08 0.05 0.19 -0.04 1.99 2.11 2r17B1 GLU 125 HG2 -0.22 0.01 0.08 -0.04 2.34 2.17 2r17B1 GLU 125 HG3 -0.96 -0.06 -0.02 -0.04 2.34 1.26 2r17B1 ASN 126 H 0.10 -0.00 -0.33 -0.55 8.53 7.75 2r17B1 ASN 126 HA 0.16 -0.03 0.22 -0.75 4.76 4.36 2r17B1 ASN 126 HB2 0.05 0.26 -0.17 -0.04 2.88 2.98 2r17B1 ASN 126 HB3 0.08 -0.01 0.23 -0.04 2.79 3.05 2r17B1 ASN 126 HD21 0.01 -0.00 -0.06 -0.04 7.03 6.94 2r17B1 ASN 126 HD22 0.02 0.01 -0.27 -0.04 7.74 7.45 2r17B1 LYS 127 H 0.16 0.39 -0.20 -0.55 8.42 8.22 2r17B1 LYS 127 HA 0.05 0.24 1.02 -0.75 4.32 4.88 2r17B1 LYS 127 HB2 -0.04 -0.04 -0.01 -0.04 1.87 1.74 2r17B1 LYS 127 HB3 -0.27 0.06 0.02 -0.04 1.79 1.55 2r17B1 LYS 127 HG2 0.06 0.12 -0.23 -0.04 1.46 1.37 2r17B1 LYS 127 HG3 0.03 -0.07 -0.07 -0.04 1.46 1.31 2r17B1 LYS 127 HD2 0.00 0.23 0.12 -0.04 1.69 2.00 2r17B1 LYS 127 HD3 0.07 0.13 0.05 -0.04 1.68 1.88 2r17B1 LYS 127 HE2 0.04 -0.01 -0.06 -0.04 2.99 2.92 2r17B1 LYS 127 HE3 0.03 -0.04 -0.07 -0.04 2.99 2.87 2r17B1 PHE 128 H -0.32 0.78 0.34 -0.55 8.34 8.59 2r17B1 PHE 128 HA -0.46 0.21 1.10 -0.75 4.62 4.73 2r17B1 PHE 128 HB2 -2.03 -0.03 -0.10 -0.04 3.15 0.95 2r17B1 PHE 128 HB3 -0.67 -0.05 0.04 -0.04 3.06 2.34 2r17B1 PHE 128 HD2 -0.30 0.01 -0.19 -0.04 7.28 6.76 2r17B1 PHE 128 HE2 -0.07 -0.03 -0.33 -0.04 7.38 6.91 2r17B1 PHE 128 HZ -0.02 -0.01 -0.22 -0.04 7.32 7.02 2r17B1 TYR 129 H -0.50 0.63 0.33 -0.55 8.29 8.19 2r17B1 TYR 129 HA -0.44 0.18 0.95 -0.75 4.56 4.50 2r17B1 TYR 129 HB2 -1.32 -0.05 0.05 -0.04 3.06 1.70 2r17B1 TYR 129 HB3 -0.58 0.03 -0.04 -0.04 2.98 2.35 2r17B1 TYR 129 HD2 -0.22 0.09 -0.10 -0.04 7.15 6.87 2r17B1 TYR 129 HE2 0.06 0.05 -0.20 -0.04 6.85 6.72 2r17B1 ILE 130 H -0.27 0.65 0.30 -0.55 8.25 8.39 2r17B1 ILE 130 HA -0.35 0.29 1.02 -0.75 4.18 4.38 2r17B1 ILE 130 HB -0.21 -0.06 -0.05 -0.04 1.89 1.53 2r17B1 ILE 130 HG12 -0.91 -0.10 -0.76 -0.04 1.49 -0.32 2r17B1 ILE 130 HG13 -0.30 -0.01 -0.25 -0.04 1.21 0.60 2r17B1 ILE 130 HG23 -0.02 -0.00 -0.25 -0.04 0.93 0.62 2r17B1 ILE 130 HD13 -0.58 0.06 0.02 -0.04 0.88 0.33 2r17B1 ASN 131 H -0.10 0.81 0.29 -0.55 8.53 8.99 2r17B1 ASN 131 HA -0.00 0.56 1.01 -0.75 4.76 5.57 2r17B1 ASN 131 HB2 -0.05 -0.01 -0.04 -0.04 2.88 2.75 2r17B1 ASN 131 HB3 -0.04 -0.16 0.30 -0.04 2.79 2.85 2r17B1 ASN 131 HD21 0.01 -0.21 -0.08 -0.04 7.03 6.71 2r17B1 ASN 131 HD22 -0.00 0.02 -0.11 -0.04 7.74 7.60 2r17B1 PRO 132 HA 0.26 0.09 0.30 -0.51 4.44 4.59 2r17B1 PRO 132 HB2 0.12 0.04 -0.03 -0.04 2.28 2.38 2r17B1 PRO 132 HB3 0.11 0.03 -0.10 -0.04 2.02 2.02 2r17B1 PRO 132 HG2 0.08 0.12 -0.15 -0.04 2.03 2.04 2r17B1 PRO 132 HG3 0.06 -0.02 -0.20 -0.04 2.03 1.83 2r17B1 PRO 132 HD2 0.04 0.22 0.17 -0.04 3.68 4.08 2r17B1 PRO 132 HD3 0.04 0.13 -0.03 -0.04 3.65 3.75 2r17B1 GLY 133 H 0.13 -0.02 -0.58 -0.55 8.43 7.41 2r17B1 GLY 133 HA2 0.12 -0.16 -0.22 -0.51 4.01 3.25 2r17B1 GLY 133 HA3 0.16 0.20 0.28 -0.51 4.01 4.14 2r17B1 SER 134 H 0.05 0.29 0.11 -0.55 8.46 8.37 2r17B1 SER 134 HA -0.04 0.35 0.93 -0.75 4.49 4.98 2r17B1 SER 134 HB2 -0.55 0.02 0.11 -0.04 3.95 3.48 2r17B1 SER 134 HB3 -0.08 0.08 0.22 -0.04 3.93 4.11 2r17B1 ALA 135 H 0.07 0.33 0.17 -0.55 8.40 8.41 2r17B1 ALA 135 HA 0.31 0.14 0.40 -0.75 4.34 4.43 2r17B1 ALA 135 HB3 0.12 -0.02 0.09 -0.04 1.41 1.55 2r17B1 THR 136 H 0.06 -0.02 -0.64 -0.55 8.28 7.13 2r17B1 THR 136 HA 0.05 0.20 0.94 -0.75 4.39 4.83 2r17B1 THR 136 HB 0.03 0.04 0.09 -0.04 4.32 4.43 2r17B1 THR 136 HG23 0.02 -0.04 -0.34 -0.04 1.22 0.82 2r17B1 GLY 137 H 0.07 0.37 -0.02 -0.55 8.43 8.30 2r17B1 GLY 137 HA2 0.06 0.06 0.07 -0.51 4.01 3.69 2r17B1 GLY 137 HA3 0.03 0.12 0.33 -0.51 4.01 3.98 2r17B1 ALA 138 H 0.01 -0.12 -0.23 -0.55 8.40 7.51 2r17B1 ALA 138 HA 0.09 0.07 0.26 -0.75 4.34 4.00 2r17B1 ALA 138 HB3 0.07 0.01 -0.04 -0.04 1.41 1.41 2r17B1 TYR 139 H 0.19 0.09 0.15 -0.55 8.29 8.17 2r17B1 TYR 139 HA 0.03 0.11 0.42 -0.75 4.56 4.36 2r17B1 TYR 139 HB2 -0.01 0.06 0.15 -0.04 3.06 3.22 2r17B1 TYR 139 HB3 -0.04 -0.03 0.15 -0.04 2.98 3.01 2r17B1 TYR 139 HD2 -0.07 0.03 -0.09 -0.04 7.15 6.98 2r17B1 TYR 139 HE2 -0.04 0.01 -0.10 -0.04 6.85 6.68 2r17B1 ASN 140 H -0.58 0.32 0.11 -0.55 8.53 7.84 2r17B1 ASN 140 HA -0.74 0.04 0.64 -0.75 4.76 3.94 2r17B1 ASN 140 HB2 -0.46 0.19 -0.22 -0.04 2.88 2.35 2r17B1 ASN 140 HB3 -0.25 0.04 0.10 -0.04 2.79 2.64 2r17B1 ASN 140 HD21 -0.64 0.03 -0.01 -0.04 7.03 6.38 2r17B1 ASN 140 HD22 -1.48 0.03 -0.11 -0.04 7.74 6.14 2r17B1 ALA 141 H -0.54 0.17 0.08 -0.55 8.40 7.56 2r17B1 ALA 141 HA -0.14 0.09 0.30 -0.75 4.34 3.83 2r17B1 ALA 141 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 2r17B1 LEU 142 H -0.17 -0.01 -0.52 -0.55 8.37 7.12 2r17B1 LEU 142 HA -0.01 0.20 0.80 -0.75 4.35 4.59 2r17B1 LEU 142 HB2 -0.03 0.03 -0.02 -0.04 1.64 1.57 2r17B1 LEU 142 HB3 0.02 0.02 0.01 -0.04 1.64 1.65 2r17B1 LEU 142 HG 0.08 -0.09 -0.11 -0.04 1.64 1.48 2r17B1 LEU 142 HD13 0.23 0.01 -0.03 -0.04 0.93 1.09 2r17B1 LEU 142 HD23 0.04 0.03 -0.10 -0.04 0.89 0.83 2r17B1 GLU 143 H -0.13 0.27 -0.11 -0.55 8.60 8.09 2r17B1 GLU 143 HA -0.01 0.11 0.94 -0.75 4.29 4.58 2r17B1 GLU 143 HB2 -0.04 -0.01 -0.09 -0.04 2.09 1.91 2r17B1 GLU 143 HB3 -0.03 0.05 -0.01 -0.04 1.99 1.96 2r17B1 GLU 143 HG2 0.02 0.07 -0.13 -0.04 2.34 2.26 2r17B1 GLU 143 HG3 0.01 -0.10 -0.08 -0.04 2.34 2.13 2r17B1 THR 144 H 0.00 0.14 0.06 -0.55 8.28 7.93 2r17B1 THR 144 HA 0.02 0.11 0.39 -0.75 4.39 4.16 2r17B1 THR 144 HB 0.02 0.03 0.07 -0.04 4.32 4.39 2r17B1 THR 144 HG23 0.01 -0.01 0.08 -0.04 1.22 1.27 2r17B1 ASN 145 H 0.02 0.07 -0.06 -0.55 8.53 8.01 2r17B1 ASN 145 HA 0.03 0.21 0.93 -0.75 4.76 5.17 2r17B1 ASN 145 HB2 0.02 -0.02 0.03 -0.04 2.88 2.86 2r17B1 ASN 145 HB3 0.02 -0.03 0.17 -0.04 2.79 2.91 2r17B1 ASN 145 HD21 0.03 -0.00 -0.06 -0.04 7.03 6.95 2r17B1 ASN 145 HD22 0.03 -0.03 0.00 -0.04 7.74 7.70 2r17B1 ILE 146 H 0.04 0.26 0.05 -0.55 8.25 8.06 2r17B1 ILE 146 HA 0.06 0.11 0.85 -0.75 4.18 4.44 2r17B1 ILE 146 HB 0.06 0.06 0.05 -0.04 1.89 2.02 2r17B1 ILE 146 HG12 0.03 0.06 -0.28 -0.04 1.49 1.26 2r17B1 ILE 146 HG13 0.05 0.06 -0.08 -0.04 1.21 1.21 2r17B1 ILE 146 HG23 0.09 0.05 -0.28 -0.04 0.93 0.75 2r17B1 ILE 146 HD13 0.06 -0.00 -0.11 -0.04 0.88 0.78 2r17B1 ILE 147 H 0.07 0.16 0.19 -0.55 8.25 8.12 2r17B1 ILE 147 HA 0.03 0.23 0.84 -0.75 4.18 4.54 2r17B1 ILE 147 HB 0.08 -0.06 0.13 -0.04 1.89 1.99 2r17B1 ILE 147 HG12 0.04 0.02 -0.12 -0.04 1.49 1.39 2r17B1 ILE 147 HG13 0.06 0.03 0.01 -0.04 1.21 1.26 2r17B1 ILE 147 HG23 0.04 0.05 -0.10 -0.04 0.93 0.88 2r17B1 ILE 147 HD13 0.06 -0.02 -0.02 -0.04 0.88 0.86 2r17B1 PRO 148 HA 0.12 0.07 0.55 -0.51 4.44 4.67 2r17B1 PRO 148 HB2 -0.23 -0.06 0.06 -0.04 2.28 2.00 2r17B1 PRO 148 HB3 -0.02 0.01 -0.13 -0.04 2.02 1.83 2r17B1 PRO 148 HG2 -0.12 0.00 0.06 -0.04 2.03 1.93 2r17B1 PRO 148 HG3 -0.02 0.10 -0.12 -0.04 2.03 1.94 2r17B1 PRO 148 HD2 -0.03 0.26 0.35 -0.04 3.68 4.22 2r17B1 PRO 148 HD3 0.00 0.29 0.39 -0.04 3.65 4.30 2r17B1 SER 149 H 0.27 0.44 0.23 -0.55 8.46 8.85 2r17B1 SER 149 HA 0.29 0.23 0.59 -0.75 4.49 4.85 2r17B1 SER 149 HB2 -0.12 -0.03 -0.06 -0.04 3.95 3.70 2r17B1 SER 149 HB3 0.07 0.05 -0.10 -0.04 3.93 3.91 2r17B1 PHE 150 H -0.42 0.35 0.33 -0.55 8.34 8.04 2r17B1 PHE 150 HA -0.02 0.18 0.79 -0.75 4.62 4.82 2r17B1 PHE 150 HB2 -0.11 0.14 0.26 -0.04 3.15 3.41 2r17B1 PHE 150 HB3 -0.13 -0.09 0.00 -0.04 3.06 2.81 2r17B1 PHE 150 HD2 -0.59 0.01 -0.18 -0.04 7.28 6.48 2r17B1 PHE 150 HE2 -1.27 -0.01 -0.11 -0.04 7.38 5.94 2r17B1 PHE 150 HZ -0.90 0.02 -0.10 -0.04 7.32 6.29 2r17B1 VAL 151 H 0.24 0.76 0.42 -0.55 8.24 9.11 2r17B1 VAL 151 HA 0.08 0.22 1.09 -0.75 4.13 4.76 2r17B1 VAL 151 HB 0.11 -0.08 0.03 -0.04 2.12 2.14 2r17B1 VAL 151 HG13 0.11 0.02 -0.20 -0.04 0.97 0.86 2r17B1 VAL 151 HG23 0.03 -0.00 -0.25 -0.04 0.95 0.69 2r17B1 LEU 152 H 0.24 0.58 0.29 -0.55 8.37 8.93 2r17B1 LEU 152 HA 0.13 0.37 0.95 -0.75 4.35 5.05 2r17B1 LEU 152 HB2 0.14 0.06 0.07 -0.04 1.64 1.87 2r17B1 LEU 152 HB3 0.14 -0.06 0.00 -0.04 1.64 1.69 2r17B1 LEU 152 HG 0.40 -0.04 -0.02 -0.04 1.64 1.94 2r17B1 LEU 152 HD13 0.33 -0.00 0.03 -0.04 0.93 1.25 2r17B1 LEU 152 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.81 2r17B1 ASP 154 HA 0.07 -0.03 0.31 -0.75 4.63 4.22 2r17B1 ASP 154 HB2 0.13 0.08 0.19 -0.04 2.71 3.06 2r17B1 ASP 154 HB3 0.04 -0.15 0.21 -0.04 2.70 2.75 2r17B1 ILE 155 H 0.04 0.17 0.16 -0.55 8.25 8.06 2r17B1 ILE 155 HA -0.02 0.21 1.01 -0.75 4.18 4.62 2r17B1 ILE 155 HB 0.06 0.03 0.13 -0.04 1.89 2.07 2r17B1 ILE 155 HG12 -0.20 0.01 -0.09 -0.04 1.49 1.16 2r17B1 ILE 155 HG13 -0.02 -0.00 0.01 -0.04 1.21 1.16 2r17B1 ILE 155 HG23 0.13 0.00 -0.18 -0.04 0.93 0.85 2r17B1 ILE 155 HD13 -0.03 0.01 -0.07 -0.04 0.88 0.75 2r17B1 GLN 156 H 0.08 0.59 0.29 -0.55 8.47 8.89 2r17B1 GLN 156 HA 0.06 0.16 0.72 -0.75 4.36 4.54 2r17B1 GLN 156 HB2 0.04 0.03 0.01 -0.04 2.15 2.20 2r17B1 GLN 156 HB3 0.06 -0.12 0.19 -0.04 2.02 2.11 2r17B1 GLN 156 HG2 0.03 0.01 -0.05 -0.04 2.40 2.36 2r17B1 GLN 156 HG3 0.04 0.00 -0.03 -0.04 2.39 2.36 2r17B1 GLN 156 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 2r17B1 GLN 156 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 2r17B1 ALA 157 H 0.11 0.15 0.06 -0.55 8.40 8.17 2r17B1 ALA 157 HA 0.09 -0.04 0.48 -0.75 4.34 4.11 2r17B1 ALA 157 HB3 0.03 0.08 0.06 -0.04 1.41 1.53 2r17B1 SER 158 H 0.00 0.09 0.15 -0.55 8.46 8.15 2r17B1 SER 158 HA -0.28 0.03 0.37 -0.75 4.49 3.85 2r17B1 SER 158 HB2 -0.10 -0.02 0.02 -0.04 3.95 3.81 2r17B1 SER 158 HB3 -0.04 0.22 -0.06 -0.04 3.93 4.02 2r17B1 THR 159 H 0.33 -0.05 -0.44 -0.55 8.28 7.57 2r17B1 THR 159 HA 0.14 0.27 0.81 -0.75 4.39 4.85 2r17B1 THR 159 HB 0.05 -0.07 -0.04 -0.04 4.32 4.22 2r17B1 THR 159 HG23 0.00 -0.01 -0.20 -0.04 1.22 0.98 2r17B1 VAL 160 H 0.01 0.65 0.27 -0.55 8.24 8.62 2r17B1 VAL 160 HA -0.08 0.38 1.00 -0.75 4.13 4.68 2r17B1 VAL 160 HB -0.62 -0.07 -0.17 -0.04 2.12 1.21 2r17B1 VAL 160 HG13 -0.11 -0.01 -0.04 -0.04 0.97 0.76 2r17B1 VAL 160 HG23 -0.12 0.02 -0.40 -0.04 0.95 0.41 2r17B1 VAL 161 H -0.08 0.71 0.28 -0.55 8.24 8.60 2r17B1 VAL 161 HA -0.17 0.07 0.92 -0.75 4.13 4.19 2r17B1 VAL 161 HB -0.21 0.06 0.22 -0.04 2.12 2.15 2r17B1 VAL 161 HG13 -0.47 -0.02 -0.09 -0.04 0.97 0.35 2r17B1 VAL 161 HG23 -0.05 -0.00 -0.00 -0.04 0.95 0.85 2r17B1 THR 162 H -0.15 0.89 0.36 -0.55 8.28 8.83 2r17B1 THR 162 HA -0.03 0.24 0.77 -0.75 4.39 4.61 2r17B1 THR 162 HB 0.16 -0.05 0.09 -0.04 4.32 4.48 2r17B1 THR 162 HG23 0.16 -0.02 -0.25 -0.04 1.22 1.08 2r17B1 TYR 163 H 0.06 0.62 0.29 -0.55 8.29 8.71 2r17B1 TYR 163 HA -0.06 0.27 1.03 -0.75 4.56 5.04 2r17B1 TYR 163 HB2 0.10 0.06 0.22 -0.04 3.06 3.40 2r17B1 TYR 163 HB3 -0.20 -0.03 0.03 -0.04 2.98 2.74 2r17B1 TYR 163 HD2 -0.01 0.14 0.04 -0.04 7.15 7.28 2r17B1 TYR 163 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 2r17B1 VAL 164 H -0.10 0.31 0.22 -0.55 8.24 8.12 2r17B1 VAL 164 HA -0.18 0.26 1.19 -0.75 4.13 4.65 2r17B1 VAL 164 HB -0.46 -0.01 -0.12 -0.04 2.12 1.49 2r17B1 VAL 164 HG13 -0.27 -0.01 0.01 -0.04 0.97 0.66 2r17B1 VAL 164 HG23 -1.33 0.02 -0.20 -0.04 0.95 -0.59 2r17B1 TYR 165 H -0.33 0.66 0.28 -0.55 8.29 8.35 2r17B1 TYR 165 HA -0.29 0.18 0.86 -0.75 4.56 4.55 2r17B1 TYR 165 HB2 -1.95 -0.07 0.16 -0.04 3.06 1.16 2r17B1 TYR 165 HB3 -0.68 -0.01 -0.08 -0.04 2.98 2.17 2r17B1 TYR 165 HD2 -0.38 0.02 -0.15 -0.04 7.15 6.60 2r17B1 TYR 165 HE2 -0.03 0.02 -0.09 -0.04 6.85 6.70 2r17B1 GLN 166 H -0.10 0.49 0.16 -0.55 8.47 8.47 2r17B1 GLN 166 HA 0.10 0.34 0.96 -0.75 4.36 5.00 2r17B1 GLN 166 HB2 -0.02 -0.00 0.12 -0.04 2.15 2.21 2r17B1 GLN 166 HB3 0.03 0.01 -0.06 -0.04 2.02 1.95 2r17B1 GLN 166 HG2 -0.10 0.05 -0.11 -0.04 2.40 2.20 2r17B1 GLN 166 HG3 -0.22 -0.03 -0.14 -0.04 2.39 1.96 2r17B1 GLN 166 HE21 0.17 -0.02 -0.04 -0.04 6.97 7.04 2r17B1 GLN 166 HE22 0.15 0.01 -0.05 -0.04 7.69 7.75 2r17B1 LEU 167 H 0.12 0.73 0.17 -0.55 8.37 8.85 2r17B1 LEU 167 HA 0.03 0.18 0.78 -0.75 4.35 4.60 2r17B1 LEU 167 HB2 -0.58 -0.07 -0.06 -0.04 1.64 0.90 2r17B1 LEU 167 HB3 -0.20 0.02 0.22 -0.04 1.64 1.64 2r17B1 LEU 167 HG -0.12 0.12 -0.25 -0.04 1.64 1.35 2r17B1 LEU 167 HD13 -0.12 0.04 -0.37 -0.04 0.93 0.44 2r17B1 LEU 167 HD23 -0.35 -0.04 -0.02 -0.04 0.89 0.44 2r17B1 ILE 168 H 0.01 0.42 0.16 -0.55 8.25 8.29 2r17B1 ILE 168 HA 0.00 0.13 0.85 -0.75 4.18 4.41 2r17B1 ILE 168 HB 0.01 -0.02 0.08 -0.04 1.89 1.92 2r17B1 ILE 168 HG12 0.02 0.04 -0.12 -0.04 1.49 1.39 2r17B1 ILE 168 HG13 0.02 -0.00 -0.24 -0.04 1.21 0.95 2r17B1 ILE 168 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 2r17B1 ILE 168 HD13 0.02 -0.00 -0.03 -0.04 0.88 0.82 2r17B1 GLY 169 H -0.00 0.16 0.14 -0.55 8.43 8.18 2r17B1 GLY 169 HA2 -0.01 0.04 0.35 -0.51 4.01 3.89 2r17B1 GLY 169 HA3 -0.00 -0.00 0.53 -0.51 4.01 4.02 2r17B1 ASP 170 H -0.01 0.10 0.21 -0.55 8.40 8.16 2r17B1 ASP 170 HA -0.03 0.21 0.81 -0.75 4.63 4.87 2r17B1 ASP 170 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.72 2r17B1 ASP 170 HB3 -0.01 -0.02 0.16 -0.04 2.70 2.80 2r17B1 ASP 171 H -0.00 0.44 0.03 -0.55 8.40 8.31 2r17B1 ASP 171 HA 0.02 0.18 0.97 -0.75 4.63 5.04 2r17B1 ASP 171 HB2 0.01 0.05 0.04 -0.04 2.71 2.76 2r17B1 ASP 171 HB3 0.02 0.02 0.04 -0.04 2.70 2.74 2r17B1 VAL 172 H 0.06 0.15 0.12 -0.55 8.24 8.02 2r17B1 VAL 172 HA 0.12 0.30 0.87 -0.75 4.13 4.66 2r17B1 VAL 172 HB 0.13 -0.02 0.14 -0.04 2.12 2.33 2r17B1 VAL 172 HG13 0.26 0.01 -0.26 -0.04 0.97 0.93 2r17B1 VAL 172 HG23 0.25 0.00 -0.15 -0.04 0.95 1.01 2r17B1 LYS 173 H 0.02 0.63 0.30 -0.55 8.42 8.82 2r17B1 LYS 173 HA -0.03 0.12 0.95 -0.75 4.32 4.60 2r17B1 LYS 173 HB2 -0.01 0.00 0.18 -0.04 1.87 2.00 2r17B1 LYS 173 HB3 -0.02 0.03 -0.01 -0.04 1.79 1.75 2r17B1 LYS 173 HG2 -0.01 0.02 -0.07 -0.04 1.46 1.37 2r17B1 LYS 173 HG3 0.00 -0.01 -0.19 -0.04 1.46 1.22 2r17B1 LYS 173 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.61 2r17B1 LYS 173 HD3 0.00 0.01 -0.03 -0.04 1.68 1.63 2r17B1 LYS 173 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2r17B1 LYS 173 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.89 2r17B1 VAL 174 H -0.12 0.15 0.18 -0.55 8.24 7.90 2r17B1 VAL 174 HA -0.34 0.41 0.96 -0.75 4.13 4.40 2r17B1 VAL 174 HB -0.23 -0.06 0.10 -0.04 2.12 1.89 2r17B1 VAL 174 HG13 -0.43 0.04 -0.07 -0.04 0.97 0.46 2r17B1 VAL 174 HG23 -0.56 -0.00 -0.07 -0.04 0.95 0.28 2r17B1 GLU 175 H -0.17 0.35 0.41 -0.55 8.60 8.64 2r17B1 GLU 175 HA -0.01 0.17 0.90 -0.75 4.29 4.59 2r17B1 GLU 175 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 2r17B1 GLU 175 HB3 0.05 -0.01 0.13 -0.04 1.99 2.11 2r17B1 GLU 175 HG2 -0.02 0.04 -0.12 -0.04 2.34 2.19 2r17B1 GLU 175 HG3 0.05 -0.02 -0.01 -0.04 2.34 2.32 2r17B1 ARG 176 H 0.04 0.22 0.21 -0.55 8.46 8.38 2r17B1 ARG 176 HA -0.01 0.31 0.99 -0.75 4.34 4.88 2r17B1 ARG 176 HB2 0.18 0.02 -0.21 -0.04 1.90 1.85 2r17B1 ARG 176 HB3 0.05 -0.05 0.05 -0.04 1.80 1.82 2r17B1 ARG 176 HG2 -0.07 -0.04 -0.24 -0.04 1.67 1.28 2r17B1 ARG 176 HG3 -0.31 0.06 -0.06 -0.04 1.67 1.32 2r17B1 ARG 176 HD2 0.33 0.01 -0.07 -0.04 3.22 3.45 2r17B1 ARG 176 HD3 0.08 -0.04 -0.07 -0.04 3.22 3.15 2r17B1 ILE 177 H -0.09 0.67 0.32 -0.55 8.25 8.60 2r17B1 ILE 177 HA 0.03 0.12 0.88 -0.75 4.18 4.45 2r17B1 ILE 177 HB 0.16 -0.02 0.04 -0.04 1.89 2.04 2r17B1 ILE 177 HG12 0.14 -0.08 -0.41 -0.04 1.49 1.10 2r17B1 ILE 177 HG13 0.22 0.04 -0.07 -0.04 1.21 1.36 2r17B1 ILE 177 HG23 0.14 0.02 -0.08 -0.04 0.93 0.97 2r17B1 ILE 177 HD13 0.11 0.10 0.06 -0.04 0.88 1.11 2r17B1 GLU 178 H -0.02 0.18 0.17 -0.55 8.60 8.38 2r17B1 GLU 178 HA -0.11 0.26 1.09 -0.75 4.29 4.77 2r17B1 GLU 178 HB2 -0.07 0.01 -0.09 -0.04 2.09 1.91 2r17B1 GLU 178 HB3 -0.07 0.03 -0.00 -0.04 1.99 1.90 2r17B1 GLU 178 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.22 2r17B1 GLU 178 HG3 -0.03 -0.00 0.11 -0.04 2.34 2.38 2r17B1 TYR 179 H -0.12 0.54 0.26 -0.55 8.29 8.41 2r17B1 TYR 179 HA -0.25 0.14 0.83 -0.75 4.56 4.52 2r17B1 TYR 179 HB2 -1.31 0.03 -0.21 -0.04 3.06 1.53 2r17B1 TYR 179 HB3 -0.68 0.03 0.01 -0.04 2.98 2.30 2r17B1 TYR 179 HD2 -0.13 -0.04 -0.21 -0.04 7.15 6.73 2r17B1 TYR 179 HE2 0.15 -0.06 -0.27 -0.04 6.85 6.63 2r17B1 LYS 180 H -0.68 0.21 0.05 -0.55 8.42 7.45 2r17B1 LYS 180 HA -0.18 0.20 1.10 -0.75 4.32 4.70 2r17B1 LYS 180 HB2 -0.21 -0.07 0.08 -0.04 1.87 1.63 2r17B1 LYS 180 HB3 -0.16 0.12 -0.01 -0.04 1.79 1.71 2r17B1 LYS 180 HG2 -0.07 0.11 0.08 -0.04 1.46 1.53 2r17B1 LYS 180 HG3 -0.12 -0.13 -0.30 -0.04 1.46 0.88 2r17B1 LYS 180 HD2 -0.08 -0.04 -0.05 -0.04 1.69 1.49 2r17B1 LYS 180 HD3 -0.07 0.05 -0.02 -0.04 1.68 1.61 2r17B1 LYS 180 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 2r17B1 LYS 180 HE3 -0.05 -0.04 -0.08 -0.04 2.99 2.78 2r17B1 LYS 181 H -0.06 0.17 -0.03 -0.55 8.42 7.94 2r17B1 LYS 181 HA -0.08 0.10 0.37 -0.75 4.32 3.94 2r17B1 LYS 181 HB2 -0.31 -0.07 0.03 -0.04 1.87 1.49 2r17B1 LYS 181 HB3 -0.26 -0.04 0.19 -0.04 1.79 1.65 2r17B1 LYS 181 HG2 -0.13 -0.01 -0.19 -0.04 1.46 1.09 2r17B1 LYS 181 HG3 -0.07 0.03 0.02 -0.04 1.46 1.40 2r17B1 LYS 181 HD2 -0.65 -0.00 0.01 -0.04 1.69 1.01 2r17B1 LYS 181 HD3 -0.37 -0.09 0.05 -0.04 1.68 1.23 2r17B1 LYS 181 HE2 -0.13 -0.03 -0.00 -0.04 2.99 2.79 2r17B1 LYS 181 HE3 -0.12 -0.02 0.03 -0.04 2.99 2.84 2r17B1 PRO 182 HA -0.08 0.10 0.32 -0.51 4.44 4.27 2r17B1 PRO 182 HB2 -0.01 0.03 0.13 -0.04 2.28 2.38 2r17B1 PRO 182 HB3 -0.04 -0.02 0.10 -0.04 2.02 2.02 2r17B1 PRO 182 HG2 0.01 -0.02 0.13 -0.04 2.03 2.11 2r17B1 PRO 182 HG3 -0.12 0.07 0.11 -0.04 2.03 2.05 2r17B1 PRO 182 HD2 0.05 0.16 0.24 -0.04 3.68 4.09 2r17B1 PRO 182 HD3 -0.24 0.16 0.26 -0.04 3.65 3.79