============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 17 0.900 11.261 4.970 -7.409 -99.200 -91.000 TYR 26 0.840 3.744 7.915 -4.360 -99.200 -91.000 TYR 31 0.840 -6.968 8.173 3.138 -99.200 -91.000 PHE 33 1.000 -10.362 13.984 -6.176 -99.200 -91.000 PHE 34 1.000 -16.659 10.919 -0.840 -99.200 -91.000 PHE 73 1.000 5.465 -6.129 -10.466 -99.200 -91.000 TYR 77 0.840 0.523 -11.228 4.336 -99.200 -91.000 TRP 108 1.040 8.755 -13.701 6.327 -99.200 -91.000 TRP6 108 1.020 10.550 -12.328 5.651 -99.200 -91.000 PHE 139 1.000 -11.477 1.262 1.343 -99.200 -91.000 PHE 142 1.000 3.933 6.831 3.938 -99.200 -91.000 HIS 150 0.900 17.433 -6.303 -0.772 -99.200 -91.000 PHE 152 1.000 5.832 -1.788 -1.525 -99.200 -91.000 PHE 154 1.000 0.385 -2.938 1.145 -99.200 -91.000 PHE 163 1.000 -5.477 5.186 10.407 -99.200 -91.000 HIS 166 0.900 -1.845 -5.864 5.150 -99.200 -91.000 PHE 168 1.000 2.569 -7.589 1.119 -99.200 -91.000 TRP 169 1.040 12.898 -10.235 0.535 -99.200 -91.000 TRP6 169 1.020 13.996 -9.119 2.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yt1A17 GLY 1 HA2 -0.01 -0.10 0.23 -0.51 4.01 3.63 2yt1A17 GLY 1 HA3 0.04 -0.02 0.16 -0.51 4.01 3.68 2yt1A17 SER 2 H 0.03 0.07 0.09 -0.55 8.46 8.10 2yt1A17 SER 2 HA 0.05 0.20 0.75 -0.75 4.49 4.73 2yt1A17 SER 2 HB2 0.03 0.03 0.04 -0.04 3.95 4.01 2yt1A17 SER 2 HB3 0.04 -0.22 0.16 -0.04 3.93 3.87 2yt1A17 SER 3 H 0.06 -0.03 0.18 -0.55 8.46 8.12 2yt1A17 SER 3 HA 0.12 0.23 0.89 -0.75 4.49 4.98 2yt1A17 SER 3 HB2 0.08 0.04 -0.02 -0.04 3.95 4.01 2yt1A17 SER 3 HB3 0.10 0.06 -0.10 -0.04 3.93 3.95 2yt1A17 GLY 4 H 0.05 -0.13 0.12 -0.55 8.43 7.92 2yt1A17 GLY 4 HA2 0.04 -0.04 0.41 -0.51 4.01 3.90 2yt1A17 GLY 4 HA3 0.05 0.11 0.35 -0.51 4.01 4.01 2yt1A17 SER 5 H 0.03 0.11 0.01 -0.55 8.46 8.06 2yt1A17 SER 5 HA 0.03 0.27 0.79 -0.75 4.49 4.83 2yt1A17 SER 5 HB2 0.02 0.01 0.14 -0.04 3.95 4.09 2yt1A17 SER 5 HB3 0.03 0.07 -0.18 -0.04 3.93 3.81 2yt1A17 SER 6 H 0.02 0.18 -0.17 -0.55 8.46 7.95 2yt1A17 SER 6 HA 0.02 0.21 0.79 -0.75 4.49 4.75 2yt1A17 SER 6 HB2 0.01 0.05 0.20 -0.04 3.95 4.17 2yt1A17 SER 6 HB3 0.02 -0.04 0.06 -0.04 3.93 3.93 2yt1A17 GLY 7 H 0.02 0.15 -0.63 -0.55 8.43 7.42 2yt1A17 GLY 7 HA2 0.01 -0.01 0.29 -0.51 4.01 3.79 2yt1A17 GLY 7 HA3 0.01 0.24 0.86 -0.51 4.01 4.60 2yt1A17 ASP 8 H 0.01 0.21 0.01 -0.55 8.40 8.08 2yt1A17 ASP 8 HA 0.01 0.17 0.91 -0.75 4.63 4.97 2yt1A17 ASP 8 HB2 0.01 -0.01 -0.12 -0.04 2.71 2.56 2yt1A17 ASP 8 HB3 0.01 0.02 0.10 -0.04 2.70 2.79 2yt1A17 ALA 9 H 0.01 0.18 0.02 -0.55 8.40 8.06 2yt1A17 ALA 9 HA 0.01 0.09 0.47 -0.75 4.34 4.16 2yt1A17 ALA 9 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 2yt1A17 ALA 10 H 0.01 0.12 0.08 -0.55 8.40 8.07 2yt1A17 ALA 10 HA 0.01 0.22 0.78 -0.75 4.34 4.59 2yt1A17 ALA 10 HB3 0.00 0.03 -0.03 -0.04 1.41 1.37 2yt1A17 VAL 11 H 0.00 0.19 0.13 -0.55 8.24 8.01 2yt1A17 VAL 11 HA 0.00 0.14 0.86 -0.75 4.13 4.38 2yt1A17 VAL 11 HB 0.00 0.05 0.01 -0.04 2.12 2.14 2yt1A17 VAL 11 HG13 0.00 0.01 -0.01 -0.04 0.97 0.93 2yt1A17 VAL 11 HG23 -0.00 -0.04 0.03 -0.04 0.95 0.90 2yt1A17 THR 12 H -0.00 0.11 0.19 -0.55 8.28 8.03 2yt1A17 THR 12 HA -0.00 0.24 0.53 -0.75 4.39 4.40 2yt1A17 THR 12 HB -0.01 0.04 0.16 -0.04 4.32 4.47 2yt1A17 THR 12 HG23 -0.00 0.06 0.07 -0.04 1.22 1.31 2yt1A17 PRO 13 HA -0.00 0.14 0.41 -0.51 4.44 4.48 2yt1A17 PRO 13 HB2 -0.01 0.06 0.04 -0.04 2.28 2.33 2yt1A17 PRO 13 HB3 -0.01 0.09 0.13 -0.04 2.02 2.19 2yt1A17 PRO 13 HG2 -0.01 0.01 0.04 -0.04 2.03 2.03 2yt1A17 PRO 13 HG3 -0.01 0.11 0.08 -0.04 2.03 2.17 2yt1A17 PRO 13 HD2 -0.01 0.05 0.25 -0.04 3.68 3.93 2yt1A17 PRO 13 HD3 -0.00 0.25 0.23 -0.04 3.65 4.08 2yt1A17 GLU 14 H -0.02 -0.00 -0.42 -0.55 8.60 7.62 2yt1A17 GLU 14 HA -0.04 0.25 0.71 -0.75 4.29 4.46 2yt1A17 GLU 14 HB2 -0.03 -0.03 0.05 -0.04 2.09 2.04 2yt1A17 GLU 14 HB3 -0.05 -0.02 -0.08 -0.04 1.99 1.80 2yt1A17 GLU 14 HG2 -0.07 0.03 -0.03 -0.04 2.34 2.23 2yt1A17 GLU 14 HG3 -0.04 0.02 -0.12 -0.04 2.34 2.16 2yt1A17 GLU 15 H -0.01 0.02 -0.12 -0.55 8.60 7.95 2yt1A17 GLU 15 HA -0.02 0.08 0.41 -0.75 4.29 4.00 2yt1A17 GLU 15 HB2 -0.01 -0.01 0.19 -0.04 2.09 2.21 2yt1A17 GLU 15 HB3 -0.02 0.08 -0.01 -0.04 1.99 1.99 2yt1A17 GLU 15 HG2 -0.06 -0.00 0.04 -0.04 2.34 2.28 2yt1A17 GLU 15 HG3 -0.04 -0.04 0.06 -0.04 2.34 2.28 2yt1A17 ARG 16 H 0.00 0.40 -0.13 -0.55 8.46 8.18 2yt1A17 ARG 16 HA 0.00 0.03 0.30 -0.75 4.34 3.92 2yt1A17 ARG 16 HB2 0.02 0.03 -0.03 -0.04 1.90 1.89 2yt1A17 ARG 16 HB3 0.01 0.05 -0.06 -0.04 1.80 1.76 2yt1A17 ARG 16 HG2 0.00 -0.04 0.00 -0.04 1.67 1.60 2yt1A17 ARG 16 HG3 0.00 0.26 -0.00 -0.04 1.67 1.90 2yt1A17 ARG 16 HD2 0.01 0.01 -0.03 -0.04 3.22 3.16 2yt1A17 ARG 16 HD3 0.00 0.02 -0.07 -0.04 3.22 3.13 2yt1A17 HIS 17 H 0.09 0.17 -0.47 -0.55 8.41 7.66 2yt1A17 HIS 17 HA -0.02 0.04 0.32 -0.75 4.63 4.21 2yt1A17 HIS 17 HB2 -0.04 0.01 0.07 -0.04 3.26 3.25 2yt1A17 HIS 17 HB3 -0.06 0.11 0.05 -0.04 3.20 3.26 2yt1A17 HIS 17 HD2 -0.11 -0.03 -0.22 -0.04 6.97 6.56 2yt1A17 HIS 17 HE1 -0.15 0.04 -0.09 -0.04 7.75 7.51 2yt1A17 LEU 18 H 0.05 0.31 -0.35 -0.55 8.37 7.84 2yt1A17 LEU 18 HA -0.17 0.06 0.49 -0.75 4.35 3.97 2yt1A17 LEU 18 HB2 -0.03 0.06 0.20 -0.04 1.64 1.83 2yt1A17 LEU 18 HB3 -0.05 -0.04 -0.02 -0.04 1.64 1.49 2yt1A17 LEU 18 HG 0.12 0.11 -0.01 -0.04 1.64 1.83 2yt1A17 LEU 18 HD13 -0.08 -0.06 -0.15 -0.04 0.93 0.60 2yt1A17 LEU 18 HD23 -0.03 -0.02 -0.27 -0.04 0.89 0.53 2yt1A17 SER 19 H -0.03 0.62 0.01 -0.55 8.46 8.51 2yt1A17 SER 19 HA -0.02 -0.01 0.30 -0.75 4.49 4.01 2yt1A17 SER 19 HB2 -0.02 0.23 0.14 -0.04 3.95 4.26 2yt1A17 SER 19 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.85 2yt1A17 LYS 20 H -0.06 0.37 -0.43 -0.55 8.42 7.74 2yt1A17 LYS 20 HA -0.02 -0.02 0.43 -0.75 4.32 3.96 2yt1A17 LYS 20 HB2 -0.10 0.21 0.12 -0.04 1.87 2.06 2yt1A17 LYS 20 HB3 -0.04 0.01 0.01 -0.04 1.79 1.72 2yt1A17 LYS 20 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 2yt1A17 LYS 20 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.41 2yt1A17 LYS 20 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 2yt1A17 LYS 20 HD3 -0.03 0.17 0.02 -0.04 1.68 1.80 2yt1A17 LYS 20 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2yt1A17 LYS 20 HE3 0.00 -0.06 -0.08 -0.04 2.99 2.81 2yt1A17 MET 21 H -0.13 0.35 -0.03 -0.55 8.47 8.12 2yt1A17 MET 21 HA 0.00 -0.05 0.40 -0.75 4.52 4.12 2yt1A17 MET 21 HB2 -0.08 0.18 0.19 -0.04 2.15 2.40 2yt1A17 MET 21 HB3 -0.01 -0.16 0.05 -0.04 2.03 1.87 2yt1A17 MET 21 HG2 -0.26 0.08 0.12 -0.04 2.63 2.53 2yt1A17 MET 21 HG3 -0.20 -0.04 0.04 -0.04 2.56 2.32 2yt1A17 MET 21 HE3 -0.17 -0.00 -0.08 -0.04 2.10 1.80 2yt1A17 GLN 22 H -0.01 0.38 -0.46 -0.55 8.47 7.83 2yt1A17 GLN 22 HA 0.04 0.10 0.37 -0.75 4.36 4.11 2yt1A17 GLN 22 HB2 0.00 0.16 0.08 -0.04 2.15 2.35 2yt1A17 GLN 22 HB3 0.02 -0.07 -0.07 -0.04 2.02 1.87 2yt1A17 GLN 22 HG2 0.01 0.19 -0.24 -0.04 2.40 2.32 2yt1A17 GLN 22 HG3 -0.01 -0.04 -0.16 -0.04 2.39 2.14 2yt1A17 GLN 22 HE21 -0.00 0.21 -0.39 -0.04 6.97 6.75 2yt1A17 GLN 22 HE22 0.00 -0.05 -0.07 -0.04 7.69 7.54 2yt1A17 GLN 23 H 0.01 0.35 -0.07 -0.55 8.47 8.21 2yt1A17 GLN 23 HA 0.02 -0.03 0.42 -0.75 4.36 4.02 2yt1A17 GLN 23 HB2 0.01 0.03 0.31 -0.04 2.15 2.46 2yt1A17 GLN 23 HB3 0.01 -0.06 0.07 -0.04 2.02 2.00 2yt1A17 GLN 23 HG2 0.00 0.26 0.09 -0.04 2.40 2.71 2yt1A17 GLN 23 HG3 0.00 -0.08 0.02 -0.04 2.39 2.29 2yt1A17 GLN 23 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 2yt1A17 GLN 23 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 2yt1A17 ASN 24 H 0.04 0.30 0.11 -0.55 8.53 8.42 2yt1A17 ASN 24 HA 0.04 0.11 0.94 -0.75 4.76 5.10 2yt1A17 ASN 24 HB2 0.05 0.07 0.06 -0.04 2.88 3.02 2yt1A17 ASN 24 HB3 0.03 -0.05 0.03 -0.04 2.79 2.76 2yt1A17 ASN 24 HD21 0.01 0.10 -0.19 -0.04 7.03 6.90 2yt1A17 ASN 24 HD22 0.01 -0.02 -0.11 -0.04 7.74 7.58 2yt1A17 GLY 25 H 0.09 0.08 0.13 -0.55 8.43 8.17 2yt1A17 GLY 25 HA2 0.11 0.10 0.51 -0.51 4.01 4.22 2yt1A17 GLY 25 HA3 0.36 0.13 1.00 -0.51 4.01 4.99 2yt1A17 TYR 26 H -0.03 0.46 0.29 -0.55 8.29 8.46 2yt1A17 TYR 26 HA 0.06 0.11 0.88 -0.75 4.56 4.86 2yt1A17 TYR 26 HB2 -0.04 -0.02 -0.11 -0.04 3.06 2.84 2yt1A17 TYR 26 HB3 -0.10 0.04 0.12 -0.04 2.98 2.99 2yt1A17 TYR 26 HD2 -0.02 -0.03 -0.12 -0.04 7.15 6.95 2yt1A17 TYR 26 HE2 0.01 -0.03 -0.06 -0.04 6.85 6.73 2yt1A17 GLU 27 H -0.23 0.16 0.10 -0.55 8.60 8.08 2yt1A17 GLU 27 HA 0.24 0.12 0.92 -0.75 4.29 4.82 2yt1A17 GLU 27 HB2 -0.06 -0.03 0.10 -0.04 2.09 2.06 2yt1A17 GLU 27 HB3 -0.02 0.11 -0.06 -0.04 1.99 1.97 2yt1A17 GLU 27 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 2yt1A17 GLU 27 HG3 0.24 -0.07 -0.14 -0.04 2.34 2.33 2yt1A17 ASN 28 H 0.05 0.36 0.18 -0.55 8.53 8.57 2yt1A17 ASN 28 HA 0.01 0.09 0.52 -0.75 4.76 4.62 2yt1A17 ASN 28 HB2 0.10 -0.03 -0.12 -0.04 2.88 2.79 2yt1A17 ASN 28 HB3 0.11 0.15 0.10 -0.04 2.79 3.10 2yt1A17 ASN 28 HD21 0.15 0.40 -0.04 -0.04 7.03 7.50 2yt1A17 ASN 28 HD22 0.09 -0.10 -0.16 -0.04 7.74 7.53 2yt1A17 PRO 29 HA 0.04 0.10 0.39 -0.51 4.44 4.47 2yt1A17 PRO 29 HB2 0.05 0.05 -0.03 -0.04 2.28 2.31 2yt1A17 PRO 29 HB3 0.00 0.03 0.10 -0.04 2.02 2.12 2yt1A17 PRO 29 HG2 0.03 -0.05 0.11 -0.04 2.03 2.09 2yt1A17 PRO 29 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 2yt1A17 PRO 29 HD2 0.05 0.02 0.27 -0.04 3.68 3.98 2yt1A17 PRO 29 HD3 -0.14 0.41 0.36 -0.04 3.65 4.23 2yt1A17 THR 30 H 0.06 0.09 -0.11 -0.55 8.28 7.78 2yt1A17 THR 30 HA -0.01 0.06 0.28 -0.75 4.39 3.98 2yt1A17 THR 30 HB 0.04 0.05 0.00 -0.04 4.32 4.37 2yt1A17 THR 30 HG23 -0.08 -0.00 -0.04 -0.04 1.22 1.05 2yt1A17 TYR 31 H 0.19 0.09 -0.29 -0.55 8.29 7.73 2yt1A17 TYR 31 HA 0.06 0.12 0.41 -0.75 4.56 4.39 2yt1A17 TYR 31 HB2 0.05 0.27 0.23 -0.04 3.06 3.58 2yt1A17 TYR 31 HB3 0.05 0.02 0.13 -0.04 2.98 3.13 2yt1A17 TYR 31 HD2 0.07 0.22 -0.26 -0.04 7.15 7.13 2yt1A17 TYR 31 HE2 0.10 -0.01 0.00 -0.04 6.85 6.90 2yt1A17 LYS 32 H 0.24 0.24 -0.38 -0.55 8.42 7.97 2yt1A17 LYS 32 HA 0.16 -0.01 0.58 -0.75 4.32 4.30 2yt1A17 LYS 32 HB2 0.15 -0.04 0.09 -0.04 1.87 2.03 2yt1A17 LYS 32 HB3 0.12 0.09 0.21 -0.04 1.79 2.17 2yt1A17 LYS 32 HG2 0.05 -0.05 0.04 -0.04 1.46 1.46 2yt1A17 LYS 32 HG3 0.05 0.02 0.09 -0.04 1.46 1.58 2yt1A17 LYS 32 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 2yt1A17 LYS 32 HD3 0.06 -0.00 -0.08 -0.04 1.68 1.62 2yt1A17 LYS 32 HE2 0.18 0.03 -0.04 -0.04 2.99 3.12 2yt1A17 LYS 32 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.01 2yt1A17 PHE 33 H 0.16 0.34 -0.04 -0.55 8.34 8.25 2yt1A17 PHE 33 HA 0.02 0.16 0.91 -0.75 4.62 4.96 2yt1A17 PHE 33 HB2 0.03 0.22 -0.03 -0.04 3.15 3.33 2yt1A17 PHE 33 HB3 0.04 -0.18 0.20 -0.04 3.06 3.08 2yt1A17 PHE 33 HD2 0.04 0.04 -0.04 -0.04 7.28 7.28 2yt1A17 PHE 33 HE2 0.02 -0.03 -0.01 -0.04 7.38 7.32 2yt1A17 PHE 33 HZ 0.01 -0.04 -0.00 -0.04 7.32 7.25 2yt1A17 PHE 34 H 0.35 0.23 0.22 -0.55 8.34 8.58 2yt1A17 PHE 34 HA 0.00 0.15 0.53 -0.75 4.62 4.54 2yt1A17 PHE 34 HB2 0.08 0.00 0.14 -0.04 3.15 3.32 2yt1A17 PHE 34 HB3 -0.02 -0.00 0.16 -0.04 3.06 3.16 2yt1A17 PHE 34 HD2 -0.02 -0.00 -0.02 -0.04 7.28 7.20 2yt1A17 PHE 34 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.28 2yt1A17 PHE 34 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.22 2yt1A17 GLU 35 H 0.04 0.12 0.05 -0.55 8.60 8.27 2yt1A17 GLU 35 HA -0.15 0.00 0.30 -0.75 4.29 3.69 2yt1A17 GLU 35 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.07 2yt1A17 GLU 35 HB3 -0.06 0.09 0.17 -0.04 1.99 2.15 2yt1A17 GLU 35 HG2 0.07 0.02 -0.02 -0.04 2.34 2.37 2yt1A17 GLU 35 HG3 -0.01 -0.13 -0.15 -0.04 2.34 2.02 2yt1A17 GLN 36 H -0.12 0.07 -0.86 -0.55 8.47 7.02 2yt1A17 GLN 36 HA -0.11 -0.06 0.41 -0.75 4.36 3.85 2yt1A17 GLN 36 HB2 -0.11 -0.02 -0.01 -0.04 2.15 1.97 2yt1A17 GLN 36 HB3 -0.17 0.10 0.12 -0.04 2.02 2.03 2yt1A17 GLN 36 HG2 -0.10 -0.02 -0.16 -0.04 2.40 2.08 2yt1A17 GLN 36 HG3 -0.08 -0.04 -0.02 -0.04 2.39 2.21 2yt1A17 GLN 36 HE21 -0.08 -0.02 -0.08 -0.04 6.97 6.74 2yt1A17 GLN 36 HE22 -0.09 -0.03 -0.03 -0.04 7.69 7.50 2yt1A17 MET 37 H -0.12 0.18 0.30 -0.55 8.47 8.28 2yt1A17 MET 37 HA -0.15 0.12 0.81 -0.75 4.52 4.54 2yt1A17 MET 37 HB2 -0.14 -0.10 0.00 -0.04 2.15 1.87 2yt1A17 MET 37 HB3 -0.30 0.17 -0.15 -0.04 2.03 1.70 2yt1A17 MET 37 HG2 -0.12 0.05 0.23 -0.04 2.63 2.75 2yt1A17 MET 37 HG3 -0.09 -0.10 0.00 -0.04 2.56 2.33 2yt1A17 MET 37 HE3 -0.05 -0.03 0.06 -0.04 2.10 2.04 2yt1A17 GLN 38 H -0.08 0.20 0.05 -0.55 8.47 8.10 2yt1A17 GLN 38 HA -0.05 0.21 1.00 -0.75 4.36 4.77 2yt1A17 GLN 38 HB2 -0.05 0.02 -0.06 -0.04 2.15 2.02 2yt1A17 GLN 38 HB3 -0.04 -0.01 0.19 -0.04 2.02 2.12 2yt1A17 GLN 38 HG2 -0.03 -0.02 -0.11 -0.04 2.40 2.20 2yt1A17 GLN 38 HG3 -0.03 0.03 0.01 -0.04 2.39 2.36 2yt1A17 GLN 38 HE21 -0.02 0.00 -0.04 -0.04 6.97 6.87 2yt1A17 GLN 38 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.60 2yt1A17 ASN 39 H -0.04 0.33 0.09 -0.55 8.53 8.36 2yt1A17 ASN 39 HA -0.02 0.17 0.73 -0.75 4.76 4.89 2yt1A17 ASN 39 HB2 -0.02 -0.02 -0.04 -0.04 2.88 2.75 2yt1A17 ASN 39 HB3 -0.02 -0.01 0.05 -0.04 2.79 2.77 2yt1A17 ASN 39 HD21 -0.02 -0.03 0.06 -0.04 7.03 7.00 2yt1A17 ASN 39 HD22 -0.02 -0.00 -0.04 -0.04 7.74 7.63 2yt1A17 SER 40 H -0.01 0.16 0.06 -0.55 8.46 8.13 2yt1A17 SER 40 HA -0.01 0.20 0.56 -0.75 4.49 4.48 2yt1A17 SER 40 HB2 -0.01 -0.03 0.07 -0.04 3.95 3.95 2yt1A17 SER 40 HB3 -0.01 -0.01 0.13 -0.04 3.93 4.00 2yt1A17 GLY 41 H -0.01 0.22 -0.83 -0.55 8.43 7.26 2yt1A17 GLY 41 HA2 -0.00 0.07 0.47 -0.51 4.01 4.03 2yt1A17 GLY 41 HA3 -0.01 -0.02 0.24 -0.51 4.01 3.72 2yt1A17 PRO 42 HA 0.00 0.03 0.45 -0.51 4.44 4.42 2yt1A17 PRO 42 HB2 -0.00 0.02 -0.03 -0.04 2.28 2.23 2yt1A17 PRO 42 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2yt1A17 PRO 42 HG2 -0.01 0.06 0.13 -0.04 2.03 2.17 2yt1A17 PRO 42 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2yt1A17 PRO 42 HD2 -0.01 0.06 0.17 -0.04 3.68 3.86 2yt1A17 PRO 42 HD3 -0.01 0.09 0.14 -0.04 3.65 3.83 2yt1A17 SER 43 H 0.00 0.20 0.18 -0.55 8.46 8.29 2yt1A17 SER 43 HA -0.00 0.01 0.59 -0.75 4.49 4.33 2yt1A17 SER 43 HB2 -0.00 0.04 -0.13 -0.04 3.95 3.82 2yt1A17 SER 43 HB3 -0.00 0.10 -0.04 -0.04 3.93 3.96 2yt1A17 SER 44 H -0.00 0.08 0.13 -0.55 8.46 8.12 2yt1A17 SER 44 HA 0.00 0.03 0.49 -0.75 4.49 4.27 2yt1A17 SER 44 HB2 0.00 0.05 0.11 -0.04 3.95 4.07 2yt1A17 SER 44 HB3 0.00 -0.06 0.15 -0.04 3.93 3.98 2yt1A17 GLY 45 H 0.00 0.00 0.16 -0.55 8.43 8.05 2yt1A17 GLY 45 HA2 0.00 0.09 0.36 -0.51 4.01 3.96 2yt1A17 GLY 45 HA3 0.00 -0.01 0.37 -0.51 4.01 3.86 2yt1A17 ILE 46 H 0.00 0.16 0.17 -0.55 8.25 8.04 2yt1A17 ILE 46 HA 0.00 0.12 0.69 -0.75 4.18 4.23 2yt1A17 ILE 46 HB -0.00 -0.14 0.19 -0.04 1.89 1.91 2yt1A17 ILE 46 HG12 0.00 -0.10 -0.01 -0.04 1.49 1.34 2yt1A17 ILE 46 HG13 0.00 0.17 -0.20 -0.04 1.21 1.14 2yt1A17 ILE 46 HG23 -0.00 0.05 -0.12 -0.04 0.93 0.82 2yt1A17 ILE 46 HD13 0.00 0.04 0.06 -0.04 0.88 0.94 2yt1A17 GLU 47 H -0.00 0.12 0.14 -0.55 8.60 8.31 2yt1A17 GLU 47 HA 0.00 0.01 0.43 -0.75 4.29 3.97 2yt1A17 GLU 47 HB2 -0.00 0.13 0.15 -0.04 2.09 2.33 2yt1A17 GLU 47 HB3 -0.00 -0.13 0.09 -0.04 1.99 1.91 2yt1A17 GLU 47 HG2 -0.00 -0.01 0.07 -0.04 2.34 2.36 2yt1A17 GLU 47 HG3 -0.00 0.01 0.09 -0.04 2.34 2.40 2yt1A17 GLY 48 H 0.00 0.08 0.17 -0.55 8.43 8.13 2yt1A17 GLY 48 HA2 0.00 0.10 0.31 -0.51 4.01 3.91 2yt1A17 GLY 48 HA3 0.00 -0.02 0.31 -0.51 4.01 3.79 2yt1A17 ARG 49 H 0.00 -0.05 -0.37 -0.55 8.46 7.48 2yt1A17 ARG 49 HA 0.00 -0.02 0.44 -0.75 4.34 4.00 2yt1A17 ARG 49 HB2 -0.00 -0.05 0.10 -0.04 1.90 1.91 2yt1A17 ARG 49 HB3 -0.00 0.04 -0.00 -0.04 1.80 1.80 2yt1A17 ARG 49 HG2 -0.00 0.01 0.01 -0.04 1.67 1.65 2yt1A17 ARG 49 HG3 0.00 0.02 0.01 -0.04 1.67 1.66 2yt1A17 ARG 49 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 2yt1A17 ARG 49 HD3 0.00 -0.11 -0.01 -0.04 3.22 3.06 2yt1A17 GLY 50 H 0.00 0.07 0.21 -0.55 8.43 8.16 2yt1A17 GLY 50 HA2 0.00 -0.07 0.44 -0.51 4.01 3.87 2yt1A17 GLY 50 HA3 0.00 0.05 0.45 -0.51 4.01 4.00 2yt1A17 SER 51 H 0.00 0.14 0.19 -0.55 8.46 8.24 2yt1A17 SER 51 HA 0.00 0.20 0.69 -0.75 4.49 4.63 2yt1A17 SER 51 HB2 0.00 0.18 -0.26 -0.04 3.95 3.83 2yt1A17 SER 51 HB3 0.00 -0.07 -0.04 -0.04 3.93 3.78 2yt1A17 SER 52 H 0.00 0.32 0.20 -0.55 8.46 8.43 2yt1A17 SER 52 HA 0.00 0.05 0.45 -0.75 4.49 4.24 2yt1A17 SER 52 HB2 0.00 -0.03 0.13 -0.04 3.95 4.01 2yt1A17 SER 52 HB3 0.00 0.18 -0.08 -0.04 3.93 3.98 2yt1A17 GLY 53 H 0.00 0.24 0.20 -0.55 8.43 8.33 2yt1A17 GLY 53 HA2 0.00 0.16 0.68 -0.51 4.01 4.35 2yt1A17 GLY 53 HA3 0.00 0.03 0.30 -0.51 4.01 3.83 2yt1A17 SER 54 H 0.00 0.31 0.23 -0.55 8.46 8.46 2yt1A17 SER 54 HA 0.00 0.08 0.55 -0.75 4.49 4.37 2yt1A17 SER 54 HB2 0.00 -0.02 -0.15 -0.04 3.95 3.75 2yt1A17 SER 54 HB3 0.00 0.05 0.11 -0.04 3.93 4.05 2yt1A17 SER 55 H 0.01 0.20 0.21 -0.55 8.46 8.33 2yt1A17 SER 55 HA 0.01 0.21 0.87 -0.75 4.49 4.82 2yt1A17 SER 55 HB2 0.01 -0.04 0.00 -0.04 3.95 3.88 2yt1A17 SER 55 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 2yt1A17 GLY 56 H 0.01 0.27 0.20 -0.55 8.43 8.37 2yt1A17 GLY 56 HA2 0.01 0.12 0.62 -0.51 4.01 4.24 2yt1A17 GLY 56 HA3 0.01 0.05 0.26 -0.51 4.01 3.83 2yt1A17 SER 57 H 0.02 0.22 0.09 -0.55 8.46 8.23 2yt1A17 SER 57 HA 0.03 0.06 0.51 -0.75 4.49 4.33 2yt1A17 SER 57 HB2 0.02 0.02 0.04 -0.04 3.95 3.99 2yt1A17 SER 57 HB3 0.02 0.15 -0.17 -0.04 3.93 3.89 2yt1A17 SER 58 H 0.03 0.26 0.17 -0.55 8.46 8.38 2yt1A17 SER 58 HA 0.02 0.15 0.82 -0.75 4.49 4.73 2yt1A17 SER 58 HB2 0.02 -0.01 -0.17 -0.04 3.95 3.75 2yt1A17 SER 58 HB3 0.03 0.01 -0.03 -0.04 3.93 3.90 2yt1A17 GLY 59 H 0.01 0.21 0.19 -0.55 8.43 8.29 2yt1A17 GLY 59 HA2 0.00 0.21 0.94 -0.51 4.01 4.65 2yt1A17 GLY 59 HA3 0.00 0.02 0.27 -0.51 4.01 3.79 2yt1A17 SER 60 H -0.03 0.20 0.05 -0.55 8.46 8.13 2yt1A17 SER 60 HA -0.01 0.02 0.52 -0.75 4.49 4.26 2yt1A17 SER 60 HB2 0.00 0.09 -0.30 -0.04 3.95 3.70 2yt1A17 SER 60 HB3 -0.01 -0.01 0.01 -0.04 3.93 3.89 2yt1A17 SER 61 H -0.02 0.13 0.14 -0.55 8.46 8.15 2yt1A17 SER 61 HA -0.06 0.21 0.92 -0.75 4.49 4.80 2yt1A17 SER 61 HB2 -0.03 -0.01 0.03 -0.04 3.95 3.90 2yt1A17 SER 61 HB3 -0.05 0.06 0.12 -0.04 3.93 4.03 2yt1A17 GLY 62 H -0.05 0.15 0.17 -0.55 8.43 8.15 2yt1A17 GLY 62 HA2 -0.02 0.21 0.95 -0.51 4.01 4.64 2yt1A17 GLY 62 HA3 -0.03 0.05 0.29 -0.51 4.01 3.81 2yt1A17 PRO 63 HA -0.02 0.02 0.46 -0.51 4.44 4.40 2yt1A17 PRO 63 HB2 -0.01 0.05 -0.05 -0.04 2.28 2.22 2yt1A17 PRO 63 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2yt1A17 PRO 63 HG2 -0.01 0.03 0.11 -0.04 2.03 2.11 2yt1A17 PRO 63 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 2yt1A17 PRO 63 HD2 -0.01 0.09 0.23 -0.04 3.68 3.95 2yt1A17 PRO 63 HD3 -0.01 0.15 0.20 -0.04 3.65 3.94 2yt1A17 THR 64 H -0.02 0.13 0.21 -0.55 8.28 8.04 2yt1A17 THR 64 HA -0.03 0.23 0.94 -0.75 4.39 4.78 2yt1A17 THR 64 HB -0.03 0.07 0.09 -0.04 4.32 4.41 2yt1A17 THR 64 HG23 -0.04 0.03 -0.12 -0.04 1.22 1.05 2yt1A17 PRO 65 HA -0.02 0.03 0.44 -0.51 4.44 4.39 2yt1A17 PRO 65 HB2 -0.02 -0.00 -0.08 -0.04 2.28 2.14 2yt1A17 PRO 65 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 2yt1A17 PRO 65 HG2 -0.02 -0.00 0.12 -0.04 2.03 2.08 2yt1A17 PRO 65 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 2yt1A17 PRO 65 HD2 -0.03 0.11 0.25 -0.04 3.68 3.97 2yt1A17 PRO 65 HD3 -0.02 0.19 0.20 -0.04 3.65 3.97 2yt1A17 LYS 66 H -0.01 0.13 0.13 -0.55 8.42 8.11 2yt1A17 LYS 66 HA -0.01 0.15 0.58 -0.75 4.32 4.28 2yt1A17 LYS 66 HB2 -0.01 -0.04 0.22 -0.04 1.87 2.00 2yt1A17 LYS 66 HB3 -0.01 0.00 0.12 -0.04 1.79 1.86 2yt1A17 LYS 66 HG2 -0.01 0.05 0.01 -0.04 1.46 1.47 2yt1A17 LYS 66 HG3 -0.01 0.03 0.05 -0.04 1.46 1.49 2yt1A17 LYS 66 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 2yt1A17 LYS 66 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 2yt1A17 LYS 66 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.93 2yt1A17 LYS 66 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 2yt1A17 THR 67 H -0.02 0.44 0.18 -0.55 8.28 8.34 2yt1A17 THR 67 HA -0.01 0.12 0.83 -0.75 4.39 4.56 2yt1A17 THR 67 HB -0.02 0.04 -0.01 -0.04 4.32 4.29 2yt1A17 THR 67 HG23 -0.02 0.01 0.12 -0.04 1.22 1.29 2yt1A17 GLU 68 H -0.01 0.15 0.14 -0.55 8.60 8.33 2yt1A17 GLU 68 HA -0.01 0.26 0.84 -0.75 4.29 4.63 2yt1A17 GLU 68 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 2yt1A17 GLU 68 HB3 -0.01 0.01 0.18 -0.04 1.99 2.12 2yt1A17 GLU 68 HG2 -0.01 0.08 -0.08 -0.04 2.34 2.29 2yt1A17 GLU 68 HG3 -0.01 0.01 -0.17 -0.04 2.34 2.13 2yt1A17 LEU 69 H -0.02 0.00 -0.14 -0.55 8.37 7.67 2yt1A17 LEU 69 HA -0.02 0.14 0.68 -0.75 4.35 4.39 2yt1A17 LEU 69 HB2 -0.02 -0.05 0.11 -0.04 1.64 1.64 2yt1A17 LEU 69 HB3 -0.02 0.04 -0.01 -0.04 1.64 1.61 2yt1A17 LEU 69 HG -0.02 0.03 0.02 -0.04 1.64 1.62 2yt1A17 LEU 69 HD13 -0.02 0.02 0.02 -0.04 0.93 0.90 2yt1A17 LEU 69 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 2yt1A17 VAL 70 H -0.03 0.21 0.20 -0.55 8.24 8.07 2yt1A17 VAL 70 HA -0.02 0.31 0.72 -0.75 4.13 4.40 2yt1A17 VAL 70 HB -0.02 0.10 -0.20 -0.04 2.12 1.95 2yt1A17 VAL 70 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.82 2yt1A17 VAL 70 HG23 -0.02 -0.01 -0.29 -0.04 0.95 0.58 2yt1A17 GLN 71 H -0.01 0.59 0.30 -0.55 8.47 8.81 2yt1A17 GLN 71 HA -0.16 0.15 1.03 -0.75 4.36 4.63 2yt1A17 GLN 71 HB2 0.11 -0.01 0.15 -0.04 2.15 2.37 2yt1A17 GLN 71 HB3 -0.26 0.00 -0.03 -0.04 2.02 1.69 2yt1A17 GLN 71 HG2 -0.10 0.02 -0.01 -0.04 2.40 2.27 2yt1A17 GLN 71 HG3 -0.03 -0.04 -0.26 -0.04 2.39 2.01 2yt1A17 GLN 71 HE21 0.06 0.02 -0.05 -0.04 6.97 6.96 2yt1A17 GLN 71 HE22 0.06 0.03 -0.05 -0.04 7.69 7.68 2yt1A17 LYS 72 H -0.24 0.17 0.15 -0.55 8.42 7.94 2yt1A17 LYS 72 HA -0.05 0.40 0.92 -0.75 4.32 4.84 2yt1A17 LYS 72 HB2 -0.11 -0.03 0.14 -0.04 1.87 1.82 2yt1A17 LYS 72 HB3 -0.05 0.05 -0.07 -0.04 1.79 1.68 2yt1A17 LYS 72 HG2 -0.04 0.03 -0.18 -0.04 1.46 1.24 2yt1A17 LYS 72 HG3 -0.07 -0.02 -0.13 -0.04 1.46 1.20 2yt1A17 LYS 72 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 2yt1A17 LYS 72 HD3 -0.02 0.06 -0.08 -0.04 1.68 1.60 2yt1A17 LYS 72 HE2 -0.02 -0.01 -0.09 -0.04 2.99 2.82 2yt1A17 LYS 72 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.85 2yt1A17 PHE 73 H 0.14 0.43 0.29 -0.55 8.34 8.65 2yt1A17 PHE 73 HA 0.00 0.17 0.96 -0.75 4.62 5.00 2yt1A17 PHE 73 HB2 -0.01 -0.01 0.08 -0.04 3.15 3.17 2yt1A17 PHE 73 HB3 0.00 0.03 -0.02 -0.04 3.06 3.04 2yt1A17 PHE 73 HD2 -0.03 0.10 -0.04 -0.04 7.28 7.26 2yt1A17 PHE 73 HE2 -0.06 -0.02 -0.09 -0.04 7.38 7.17 2yt1A17 PHE 73 HZ -0.06 0.01 -0.09 -0.04 7.32 7.14 2yt1A17 ARG 74 H 0.18 0.13 0.18 -0.55 8.46 8.40 2yt1A17 ARG 74 HA 0.13 0.21 0.80 -0.75 4.34 4.73 2yt1A17 ARG 74 HB2 0.09 -0.02 0.11 -0.04 1.90 2.04 2yt1A17 ARG 74 HB3 0.13 -0.03 0.20 -0.04 1.80 2.06 2yt1A17 ARG 74 HG2 0.11 0.06 0.02 -0.04 1.67 1.82 2yt1A17 ARG 74 HG3 0.10 -0.05 -0.00 -0.04 1.67 1.67 2yt1A17 ARG 74 HD2 0.17 -0.07 -0.24 -0.04 3.22 3.03 2yt1A17 ARG 74 HD3 0.18 0.20 -0.33 -0.04 3.22 3.22 2yt1A17 VAL 75 H 0.18 0.75 0.43 -0.55 8.24 9.05 2yt1A17 VAL 75 HA 0.29 0.26 0.76 -0.75 4.13 4.68 2yt1A17 VAL 75 HB 0.35 -0.05 0.01 -0.04 2.12 2.39 2yt1A17 VAL 75 HG13 0.17 -0.03 -0.29 -0.04 0.97 0.78 2yt1A17 VAL 75 HG23 0.18 -0.01 -0.30 -0.04 0.95 0.78 2yt1A17 GLN 76 H 0.43 0.23 0.30 -0.55 8.47 8.89 2yt1A17 GLN 76 HA 0.32 0.14 0.87 -0.75 4.36 4.94 2yt1A17 GLN 76 HB2 0.55 -0.10 0.09 -0.04 2.15 2.64 2yt1A17 GLN 76 HB3 0.49 0.03 -0.14 -0.04 2.02 2.36 2yt1A17 GLN 76 HG2 0.29 0.16 -0.27 -0.04 2.40 2.54 2yt1A17 GLN 76 HG3 0.30 -0.08 -0.22 -0.04 2.39 2.35 2yt1A17 GLN 76 HE21 0.14 0.54 0.11 -0.04 6.97 7.72 2yt1A17 GLN 76 HE22 -0.17 0.15 0.16 -0.04 7.69 7.80 2yt1A17 TYR 77 H 0.31 0.34 -0.07 -0.55 8.29 8.32 2yt1A17 TYR 77 HA -0.28 0.27 1.00 -0.75 4.56 4.80 2yt1A17 TYR 77 HB2 0.25 -0.02 -0.13 -0.04 3.06 3.11 2yt1A17 TYR 77 HB3 0.10 0.08 0.12 -0.04 2.98 3.23 2yt1A17 TYR 77 HD2 -0.40 0.12 -0.01 -0.04 7.15 6.82 2yt1A17 TYR 77 HE2 0.00 0.02 -0.13 -0.04 6.85 6.70 2yt1A17 LEU 78 H -0.56 0.31 0.01 -0.55 8.37 7.59 2yt1A17 LEU 78 HA -0.80 0.08 0.38 -0.75 4.35 3.26 2yt1A17 LEU 78 HB2 -0.66 -0.04 0.09 -0.04 1.64 0.99 2yt1A17 LEU 78 HB3 -0.63 0.03 -0.11 -0.04 1.64 0.89 2yt1A17 LEU 78 HG -3.21 0.06 -0.15 -0.04 1.64 -1.69 2yt1A17 LEU 78 HD13 -0.84 -0.00 -0.28 -0.04 0.93 -0.24 2yt1A17 LEU 78 HD23 -0.73 -0.02 -0.12 -0.04 0.89 -0.03 2yt1A17 GLY 79 H -0.79 0.11 0.06 -0.55 8.43 7.27 2yt1A17 GLY 79 HA2 -0.99 0.04 0.20 -0.51 4.01 2.75 2yt1A17 GLY 79 HA3 -0.40 0.21 0.59 -0.51 4.01 3.90 2yt1A17 MET 80 H -0.12 0.16 0.11 -0.55 8.47 8.08 2yt1A17 MET 80 HA -0.31 0.08 0.62 -0.75 4.52 4.15 2yt1A17 MET 80 HB2 0.13 -0.00 0.07 -0.04 2.15 2.30 2yt1A17 MET 80 HB3 -0.04 0.02 0.09 -0.04 2.03 2.06 2yt1A17 MET 80 HG2 -0.24 -0.02 -0.17 -0.04 2.63 2.15 2yt1A17 MET 80 HG3 -0.24 -0.01 -0.09 -0.04 2.56 2.19 2yt1A17 MET 80 HE3 -0.03 0.00 -0.10 -0.04 2.10 1.92 2yt1A17 LEU 81 H -0.30 0.39 0.20 -0.55 8.37 8.11 2yt1A17 LEU 81 HA -0.11 0.22 0.92 -0.75 4.35 4.62 2yt1A17 LEU 81 HB2 -0.17 -0.02 -0.17 -0.04 1.64 1.24 2yt1A17 LEU 81 HB3 -0.14 -0.04 0.13 -0.04 1.64 1.54 2yt1A17 LEU 81 HG -0.09 0.02 0.01 -0.04 1.64 1.54 2yt1A17 LEU 81 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.67 2yt1A17 LEU 81 HD23 -0.08 0.02 -0.05 -0.04 0.89 0.74 2yt1A17 PRO 82 HA -0.03 0.02 0.61 -0.51 4.44 4.53 2yt1A17 PRO 82 HB2 -0.03 0.10 -0.02 -0.04 2.28 2.29 2yt1A17 PRO 82 HB3 -0.04 -0.02 0.08 -0.04 2.02 2.00 2yt1A17 PRO 82 HG2 -0.04 0.03 0.08 -0.04 2.03 2.06 2yt1A17 PRO 82 HG3 -0.04 0.03 0.05 -0.04 2.03 2.04 2yt1A17 PRO 82 HD2 -0.06 0.12 0.23 -0.04 3.68 3.93 2yt1A17 PRO 82 HD3 -0.07 0.14 0.04 -0.04 3.65 3.72 2yt1A17 VAL 83 H 0.04 0.49 0.33 -0.55 8.24 8.55 2yt1A17 VAL 83 HA 0.01 0.16 0.89 -0.75 4.13 4.44 2yt1A17 VAL 83 HB 0.05 -0.15 0.01 -0.04 2.12 1.99 2yt1A17 VAL 83 HG13 0.01 0.02 -0.21 -0.04 0.97 0.76 2yt1A17 VAL 83 HG23 0.12 0.03 -0.21 -0.04 0.95 0.85 2yt1A17 ASP 84 H 0.03 0.09 0.14 -0.55 8.40 8.11 2yt1A17 ASP 84 HA 0.03 0.15 0.59 -0.75 4.63 4.65 2yt1A17 ASP 84 HB2 0.02 -0.06 0.14 -0.04 2.71 2.76 2yt1A17 ASP 84 HB3 0.02 0.01 -0.00 -0.04 2.70 2.69 2yt1A17 ARG 85 H 0.05 0.02 0.02 -0.55 8.46 7.99 2yt1A17 ARG 85 HA 0.11 0.27 0.93 -0.75 4.34 4.89 2yt1A17 ARG 85 HB2 -0.02 0.03 0.07 -0.04 1.90 1.93 2yt1A17 ARG 85 HB3 -0.04 -0.03 0.09 -0.04 1.80 1.78 2yt1A17 ARG 85 HG2 0.01 0.08 -0.05 -0.04 1.67 1.66 2yt1A17 ARG 85 HG3 0.01 -0.12 -0.27 -0.04 1.67 1.25 2yt1A17 ARG 85 HD2 -0.02 -0.08 -0.02 -0.04 3.22 3.06 2yt1A17 ARG 85 HD3 -0.04 0.03 -0.00 -0.04 3.22 3.17 2yt1A17 PRO 86 HA -0.26 0.08 0.34 -0.51 4.44 4.09 2yt1A17 PRO 86 HB2 -0.56 0.03 -0.07 -0.04 2.28 1.63 2yt1A17 PRO 86 HB3 -1.68 0.05 0.03 -0.04 2.02 0.38 2yt1A17 PRO 86 HG2 -0.25 -0.01 0.04 -0.04 2.03 1.77 2yt1A17 PRO 86 HG3 -0.32 0.07 0.05 -0.04 2.03 1.79 2yt1A17 PRO 86 HD2 -0.05 0.07 0.22 -0.04 3.68 3.88 2yt1A17 PRO 86 HD3 0.12 0.22 0.17 -0.04 3.65 4.12 2yt1A17 VAL 87 H -0.18 0.10 -0.18 -0.55 8.24 7.44 2yt1A17 VAL 87 HA -0.44 0.21 0.77 -0.75 4.13 3.91 2yt1A17 VAL 87 HB -0.67 -0.07 0.06 -0.04 2.12 1.39 2yt1A17 VAL 87 HG13 -0.23 0.02 -0.31 -0.04 0.97 0.41 2yt1A17 VAL 87 HG23 -0.22 -0.01 -0.11 -0.04 0.95 0.56 2yt1A17 GLY 88 H -1.24 0.15 0.02 -0.55 8.43 6.81 2yt1A17 GLY 88 HA2 -0.27 0.05 0.38 -0.51 4.01 3.66 2yt1A17 GLY 88 HA3 -0.17 0.17 0.81 -0.51 4.01 4.30 2yt1A17 MET 89 H -0.04 0.20 0.17 -0.55 8.47 8.25 2yt1A17 MET 89 HA 0.17 0.13 0.53 -0.75 4.52 4.60 2yt1A17 MET 89 HB2 0.04 -0.09 0.22 -0.04 2.15 2.27 2yt1A17 MET 89 HB3 0.07 0.06 0.01 -0.04 2.03 2.13 2yt1A17 MET 89 HG2 0.09 0.02 0.08 -0.04 2.63 2.78 2yt1A17 MET 89 HG3 0.09 0.31 -0.34 -0.04 2.56 2.58 2yt1A17 MET 89 HE3 0.10 -0.10 0.02 -0.04 2.10 2.08 2yt1A17 ASP 90 H 0.01 0.18 0.09 -0.55 8.40 8.13 2yt1A17 ASP 90 HA 0.02 0.07 0.32 -0.75 4.63 4.28 2yt1A17 ASP 90 HB2 0.00 0.05 -0.01 -0.04 2.71 2.72 2yt1A17 ASP 90 HB3 0.00 0.06 0.13 -0.04 2.70 2.85 2yt1A17 THR 91 H -0.00 0.04 -0.60 -0.55 8.28 7.17 2yt1A17 THR 91 HA 0.01 0.05 0.38 -0.75 4.39 4.07 2yt1A17 THR 91 HB -0.00 0.18 -0.14 -0.04 4.32 4.32 2yt1A17 THR 91 HG23 0.02 0.02 -0.06 -0.04 1.22 1.16 2yt1A17 LEU 92 H 0.06 0.28 -0.28 -0.55 8.37 7.89 2yt1A17 LEU 92 HA 0.04 0.04 0.28 -0.75 4.35 3.96 2yt1A17 LEU 92 HB2 0.24 0.10 -0.00 -0.04 1.64 1.93 2yt1A17 LEU 92 HB3 0.15 0.03 0.13 -0.04 1.64 1.91 2yt1A17 LEU 92 HG 0.01 -0.07 -0.25 -0.04 1.64 1.29 2yt1A17 LEU 92 HD13 0.05 0.05 -0.20 -0.04 0.93 0.80 2yt1A17 LEU 92 HD23 0.03 0.01 -0.55 -0.04 0.89 0.34 2yt1A17 ASN 93 H 0.05 0.73 -0.08 -0.55 8.53 8.68 2yt1A17 ASN 93 HA 0.02 -0.05 0.26 -0.75 4.76 4.22 2yt1A17 ASN 93 HB2 0.03 0.08 -0.03 -0.04 2.88 2.91 2yt1A17 ASN 93 HB3 0.03 -0.14 0.00 -0.04 2.79 2.64 2yt1A17 ASN 93 HD21 0.03 -0.07 -0.27 -0.04 7.03 6.69 2yt1A17 ASN 93 HD22 0.05 0.13 -0.15 -0.04 7.74 7.72 2yt1A17 SER 94 H 0.01 0.50 -0.38 -0.55 8.46 8.05 2yt1A17 SER 94 HA 0.01 -0.05 0.32 -0.75 4.49 4.01 2yt1A17 SER 94 HB2 0.00 0.04 0.13 -0.04 3.95 4.09 2yt1A17 SER 94 HB3 0.00 0.21 0.16 -0.04 3.93 4.26 2yt1A17 ALA 95 H -0.02 0.46 -0.31 -0.55 8.40 8.00 2yt1A17 ALA 95 HA -0.05 0.02 0.33 -0.75 4.34 3.89 2yt1A17 ALA 95 HB3 -0.07 0.09 0.01 -0.04 1.41 1.39 2yt1A17 ILE 96 H -0.05 0.39 -0.21 -0.55 8.25 7.83 2yt1A17 ILE 96 HA -0.11 -0.03 0.29 -0.75 4.18 3.57 2yt1A17 ILE 96 HB 0.00 0.18 0.15 -0.04 1.89 2.18 2yt1A17 ILE 96 HG12 -0.07 -0.07 -0.08 -0.04 1.49 1.22 2yt1A17 ILE 96 HG13 -0.05 0.20 -0.02 -0.04 1.21 1.30 2yt1A17 ILE 96 HG23 0.03 -0.04 -0.08 -0.04 0.93 0.79 2yt1A17 ILE 96 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.72 2yt1A17 GLU 97 H -0.00 0.43 -0.21 -0.55 8.60 8.27 2yt1A17 GLU 97 HA 0.04 -0.02 0.40 -0.75 4.29 3.95 2yt1A17 GLU 97 HB2 0.01 0.19 0.14 -0.04 2.09 2.39 2yt1A17 GLU 97 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.93 2yt1A17 GLU 97 HG2 0.03 -0.05 0.02 -0.04 2.34 2.30 2yt1A17 GLU 97 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.31 2yt1A17 ASN 98 H -0.02 0.53 -0.07 -0.55 8.53 8.42 2yt1A17 ASN 98 HA -0.01 -0.03 0.33 -0.75 4.76 4.29 2yt1A17 ASN 98 HB2 -0.03 0.04 0.13 -0.04 2.88 2.98 2yt1A17 ASN 98 HB3 -0.06 0.07 0.07 -0.04 2.79 2.83 2yt1A17 ASN 98 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.96 2yt1A17 ASN 98 HD22 -0.03 -0.03 -0.00 -0.04 7.74 7.64 2yt1A17 LEU 99 H -0.07 0.48 -0.37 -0.55 8.37 7.86 2yt1A17 LEU 99 HA -0.06 0.08 0.59 -0.75 4.35 4.20 2yt1A17 LEU 99 HB2 -0.21 0.05 0.06 -0.04 1.64 1.51 2yt1A17 LEU 99 HB3 -0.23 -0.04 -0.13 -0.04 1.64 1.20 2yt1A17 LEU 99 HG -0.14 0.07 -0.12 -0.04 1.64 1.40 2yt1A17 LEU 99 HD13 -0.29 0.03 -0.12 -0.04 0.93 0.51 2yt1A17 LEU 99 HD23 -0.17 0.00 -0.31 -0.04 0.89 0.37 2yt1A17 MET 100 H -0.03 0.70 0.14 -0.55 8.47 8.73 2yt1A17 MET 100 HA 0.31 -0.02 0.31 -0.75 4.52 4.37 2yt1A17 MET 100 HB2 0.08 0.01 0.20 -0.04 2.15 2.40 2yt1A17 MET 100 HB3 0.16 -0.04 -0.02 -0.04 2.03 2.09 2yt1A17 MET 100 HG2 0.23 -0.05 0.00 -0.04 2.63 2.77 2yt1A17 MET 100 HG3 0.03 0.18 -0.03 -0.04 2.56 2.70 2yt1A17 MET 100 HE3 0.51 -0.01 -0.05 -0.04 2.10 2.50 2yt1A17 THR 101 H 0.04 0.58 -0.38 -0.55 8.28 7.98 2yt1A17 THR 101 HA 0.04 0.02 0.51 -0.75 4.39 4.21 2yt1A17 THR 101 HB 0.03 -0.09 0.02 -0.04 4.32 4.23 2yt1A17 THR 101 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.10 2yt1A17 SER 102 H 0.03 0.17 -0.26 -0.55 8.46 7.86 2yt1A17 SER 102 HA 0.01 -0.04 0.49 -0.75 4.49 4.20 2yt1A17 SER 102 HB2 -0.01 0.19 0.27 -0.04 3.95 4.35 2yt1A17 SER 102 HB3 -0.00 -0.01 0.23 -0.04 3.93 4.10 2yt1A17 SER 103 H 0.12 0.70 0.04 -0.55 8.46 8.77 2yt1A17 SER 103 HA 0.06 0.12 0.90 -0.75 4.49 4.82 2yt1A17 SER 103 HB2 0.28 -0.09 0.05 -0.04 3.95 4.15 2yt1A17 SER 103 HB3 0.11 0.00 -0.02 -0.04 3.93 3.98 2yt1A17 SER 104 H -0.05 0.04 0.15 -0.55 8.46 8.05 2yt1A17 SER 104 HA -0.18 0.31 0.72 -0.75 4.49 4.58 2yt1A17 SER 104 HB2 -0.24 -0.16 0.13 -0.04 3.95 3.63 2yt1A17 SER 104 HB3 -0.28 -0.07 0.16 -0.04 3.93 3.70 2yt1A17 LYS 105 H -0.64 0.19 0.17 -0.55 8.42 7.59 2yt1A17 LYS 105 HA -3.81 0.11 0.34 -0.75 4.32 0.20 2yt1A17 LYS 105 HB2 -0.84 0.08 0.14 -0.04 1.87 1.21 2yt1A17 LYS 105 HB3 -0.66 -0.06 0.11 -0.04 1.79 1.14 2yt1A17 LYS 105 HG2 -0.71 0.01 -0.18 -0.04 1.46 0.54 2yt1A17 LYS 105 HG3 -1.26 -0.01 0.04 -0.04 1.46 0.19 2yt1A17 LYS 105 HD2 -0.63 0.07 0.03 -0.04 1.69 1.11 2yt1A17 LYS 105 HD3 -0.44 -0.01 -0.01 -0.04 1.68 1.17 2yt1A17 LYS 105 HE2 -0.62 -0.01 -0.04 -0.04 2.99 2.29 2yt1A17 LYS 105 HE3 -1.71 -0.01 -0.02 -0.04 2.99 1.21 2yt1A17 GLU 106 H -0.58 -0.01 -0.21 -0.55 8.60 7.25 2yt1A17 GLU 106 HA -0.32 0.16 0.49 -0.75 4.29 3.86 2yt1A17 GLU 106 HB2 -0.23 -0.07 0.05 -0.04 2.09 1.80 2yt1A17 GLU 106 HB3 -0.16 0.05 -0.03 -0.04 1.99 1.80 2yt1A17 GLU 106 HG2 -0.30 -0.08 0.00 -0.04 2.34 1.93 2yt1A17 GLU 106 HG3 -0.17 0.01 0.01 -0.04 2.34 2.15 2yt1A17 ASP 107 H -0.36 -0.09 -0.20 -0.55 8.40 7.20 2yt1A17 ASP 107 HA -0.07 -0.01 0.28 -0.75 4.63 4.08 2yt1A17 ASP 107 HB2 -0.15 0.05 0.17 -0.04 2.71 2.73 2yt1A17 ASP 107 HB3 0.06 0.10 -0.02 -0.04 2.70 2.80 2yt1A17 TRP 108 H -0.46 0.19 -0.67 -0.55 7.97 6.49 2yt1A17 TRP 108 HA -0.04 0.18 0.32 -0.75 4.62 4.33 2yt1A17 TRP 108 HB2 -0.02 0.04 -0.02 -0.04 3.23 3.18 2yt1A17 TRP 108 HB3 0.01 -0.18 -0.33 -0.04 3.23 2.68 2yt1A17 TRP 108 HD1 -0.09 -0.03 -0.14 -0.04 7.22 6.92 2yt1A17 TRP 108 HE1 -0.09 0.01 -0.48 -0.04 10.20 9.59 2yt1A17 TRP 108 HE3 -0.10 -0.05 -0.03 -0.04 7.59 7.36 2yt1A17 TRP 108 HZ2 -0.10 0.13 -0.16 -0.04 7.44 7.27 2yt1A17 TRP 108 HZ3 -0.82 -0.05 -0.04 -0.04 7.13 6.19 2yt1A17 TRP 108 HH2 -0.27 -0.02 -0.05 -0.04 7.19 6.81 2yt1A17 PRO 109 HA 0.11 0.04 0.50 -0.51 4.44 4.58 2yt1A17 PRO 109 HB2 0.14 -0.04 0.01 -0.04 2.28 2.35 2yt1A17 PRO 109 HB3 0.11 0.03 0.15 -0.04 2.02 2.26 2yt1A17 PRO 109 HG2 0.24 -0.07 0.17 -0.04 2.03 2.33 2yt1A17 PRO 109 HG3 0.14 0.01 0.13 -0.04 2.03 2.27 2yt1A17 PRO 109 HD2 0.17 0.37 0.31 -0.04 3.68 4.48 2yt1A17 PRO 109 HD3 0.14 0.27 0.30 -0.04 3.65 4.31 2yt1A17 SER 110 H 0.12 0.15 0.24 -0.55 8.46 8.42 2yt1A17 SER 110 HA 0.20 0.05 0.42 -0.75 4.49 4.40 2yt1A17 SER 110 HB2 0.09 -0.10 0.21 -0.04 3.95 4.11 2yt1A17 SER 110 HB3 0.12 0.04 0.06 -0.04 3.93 4.11 2yt1A17 VAL 111 H 0.23 0.44 0.59 -0.55 8.24 8.95 2yt1A17 VAL 111 HA 0.12 -0.00 0.89 -0.75 4.13 4.38 2yt1A17 VAL 111 HB 0.13 -0.06 -0.14 -0.04 2.12 2.01 2yt1A17 VAL 111 HG13 0.22 -0.00 -0.19 -0.04 0.97 0.96 2yt1A17 VAL 111 HG23 0.34 0.00 -0.43 -0.04 0.95 0.82 2yt1A17 ASN 112 H 0.08 0.51 0.11 -0.55 8.53 8.68 2yt1A17 ASN 112 HA 0.10 0.28 1.11 -0.75 4.76 5.49 2yt1A17 ASN 112 HB2 0.04 0.28 0.03 -0.04 2.88 3.19 2yt1A17 ASN 112 HB3 0.03 -0.10 -0.09 -0.04 2.79 2.59 2yt1A17 ASN 112 HD21 0.03 0.13 -0.08 -0.04 7.03 7.06 2yt1A17 ASN 112 HD22 0.04 -0.03 -0.01 -0.04 7.74 7.69 2yt1A17 MET 113 H 0.11 0.65 0.27 -0.55 8.47 8.95 2yt1A17 MET 113 HA -0.03 0.09 0.62 -0.75 4.52 4.44 2yt1A17 MET 113 HB2 0.02 0.04 -0.03 -0.04 2.15 2.14 2yt1A17 MET 113 HB3 0.20 -0.12 0.20 -0.04 2.03 2.27 2yt1A17 MET 113 HG2 -0.01 -0.05 -0.12 -0.04 2.63 2.41 2yt1A17 MET 113 HG3 -0.00 0.03 -0.30 -0.04 2.56 2.24 2yt1A17 MET 113 HE3 -0.24 0.00 -0.19 -0.04 2.10 1.64 2yt1A17 ASN 114 H -0.02 0.68 0.37 -0.55 8.53 9.02 2yt1A17 ASN 114 HA 0.01 0.12 0.76 -0.75 4.76 4.90 2yt1A17 ASN 114 HB2 -0.01 -0.01 0.18 -0.04 2.88 3.00 2yt1A17 ASN 114 HB3 -0.02 -0.05 0.33 -0.04 2.79 3.01 2yt1A17 ASN 114 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.95 2yt1A17 ASN 114 HD22 -0.01 -0.01 -0.07 -0.04 7.74 7.60 2yt1A17 VAL 115 H 0.04 0.59 0.27 -0.55 8.24 8.58 2yt1A17 VAL 115 HA -0.02 0.32 0.93 -0.75 4.13 4.61 2yt1A17 VAL 115 HB 0.08 -0.03 0.16 -0.04 2.12 2.29 2yt1A17 VAL 115 HG13 -0.01 -0.02 -0.24 -0.04 0.97 0.66 2yt1A17 VAL 115 HG23 0.02 -0.03 -0.20 -0.04 0.95 0.70 2yt1A17 ALA 116 H -0.02 0.54 0.29 -0.55 8.40 8.67 2yt1A17 ALA 116 HA -0.01 0.07 0.64 -0.75 4.34 4.29 2yt1A17 ALA 116 HB3 -0.02 0.07 -0.05 -0.04 1.41 1.37 2yt1A17 ASP 117 H -0.02 0.21 0.14 -0.55 8.40 8.19 2yt1A17 ASP 117 HA -0.02 0.04 0.36 -0.75 4.63 4.25 2yt1A17 ASP 117 HB2 -0.02 0.02 0.00 -0.04 2.71 2.68 2yt1A17 ASP 117 HB3 -0.02 0.10 0.04 -0.04 2.70 2.78 2yt1A17 ALA 118 H -0.02 0.01 -0.33 -0.55 8.40 7.51 2yt1A17 ALA 118 HA -0.03 -0.01 0.23 -0.75 4.34 3.78 2yt1A17 ALA 118 HB3 -0.03 0.05 0.06 -0.04 1.41 1.44 2yt1A17 THR 119 H -0.03 0.14 -0.22 -0.55 8.28 7.63 2yt1A17 THR 119 HA -0.02 -0.08 1.09 -0.75 4.39 4.62 2yt1A17 THR 119 HB -0.02 0.09 0.17 -0.04 4.32 4.53 2yt1A17 THR 119 HG23 -0.01 0.06 -0.11 -0.04 1.22 1.13 2yt1A17 VAL 120 H -0.07 0.14 0.13 -0.55 8.24 7.88 2yt1A17 VAL 120 HA -0.08 0.12 0.69 -0.75 4.13 4.10 2yt1A17 VAL 120 HB -0.26 -0.05 0.03 -0.04 2.12 1.81 2yt1A17 VAL 120 HG13 -0.26 -0.01 -0.23 -0.04 0.97 0.44 2yt1A17 VAL 120 HG23 -0.17 -0.01 -0.15 -0.04 0.95 0.58 2yt1A17 THR 121 H -0.05 0.78 0.32 -0.55 8.28 8.78 2yt1A17 THR 121 HA -0.06 0.17 1.13 -0.75 4.39 4.87 2yt1A17 THR 121 HB -0.03 -0.00 0.19 -0.04 4.32 4.44 2yt1A17 THR 121 HG23 -0.02 -0.00 -0.09 -0.04 1.22 1.07 2yt1A17 VAL 122 H -0.08 0.56 0.19 -0.55 8.24 8.37 2yt1A17 VAL 122 HA -0.06 0.21 0.74 -0.75 4.13 4.26 2yt1A17 VAL 122 HB -0.11 -0.09 0.15 -0.04 2.12 2.02 2yt1A17 VAL 122 HG13 0.02 0.02 -0.22 -0.04 0.97 0.75 2yt1A17 VAL 122 HG23 -0.19 -0.01 -0.17 -0.04 0.95 0.53 2yt1A17 ILE 123 H -0.00 0.59 0.41 -0.55 8.25 8.70 2yt1A17 ILE 123 HA 0.01 -0.11 0.85 -0.75 4.18 4.17 2yt1A17 ILE 123 HB 0.01 0.04 0.10 -0.04 1.89 2.00 2yt1A17 ILE 123 HG12 -0.01 0.13 -0.03 -0.04 1.49 1.54 2yt1A17 ILE 123 HG13 -0.00 0.02 0.03 -0.04 1.21 1.21 2yt1A17 ILE 123 HG23 0.01 0.03 0.09 -0.04 0.93 1.01 2yt1A17 ILE 123 HD13 -0.01 -0.06 -0.10 -0.04 0.88 0.67 2yt1A17 SER 124 H 0.03 -0.03 0.15 -0.55 8.46 8.06 2yt1A17 SER 124 HA 0.07 0.06 0.37 -0.75 4.49 4.23 2yt1A17 SER 124 HB2 0.05 0.00 0.13 -0.04 3.95 4.09 2yt1A17 SER 124 HB3 0.04 0.20 0.09 -0.04 3.93 4.22 2yt1A17 GLU 125 H 0.07 0.25 0.22 -0.55 8.60 8.59 2yt1A17 GLU 125 HA 0.05 0.08 0.28 -0.75 4.29 3.95 2yt1A17 GLU 125 HB2 0.07 0.34 0.14 -0.04 2.09 2.60 2yt1A17 GLU 125 HB3 0.05 -0.15 0.11 -0.04 1.99 1.96 2yt1A17 GLU 125 HG2 0.04 0.00 -0.11 -0.04 2.34 2.23 2yt1A17 GLU 125 HG3 0.06 0.01 -0.04 -0.04 2.34 2.33 2yt1A17 LYS 126 H 0.04 -0.05 -0.18 -0.55 8.42 7.68 2yt1A17 LYS 126 HA 0.02 0.23 0.76 -0.75 4.32 4.58 2yt1A17 LYS 126 HB2 0.02 0.05 0.00 -0.04 1.87 1.90 2yt1A17 LYS 126 HB3 0.03 -0.07 0.12 -0.04 1.79 1.82 2yt1A17 LYS 126 HG2 0.02 0.01 -0.04 -0.04 1.46 1.41 2yt1A17 LYS 126 HG3 0.02 -0.04 -0.21 -0.04 1.46 1.18 2yt1A17 LYS 126 HD2 0.01 -0.01 -0.28 -0.04 1.69 1.37 2yt1A17 LYS 126 HD3 0.01 0.04 -0.03 -0.04 1.68 1.67 2yt1A17 LYS 126 HE2 0.01 -0.04 -0.09 -0.04 2.99 2.83 2yt1A17 LYS 126 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91 2yt1A17 ASN 127 H 0.03 0.02 0.00 -0.55 8.53 8.03 2yt1A17 ASN 127 HA 0.02 -0.00 0.34 -0.75 4.76 4.36 2yt1A17 ASN 127 HB2 0.03 -0.04 0.09 -0.04 2.88 2.92 2yt1A17 ASN 127 HB3 0.02 0.00 -0.09 -0.04 2.79 2.68 2yt1A17 ASN 127 HD21 0.03 -0.01 0.04 -0.04 7.03 7.05 2yt1A17 ASN 127 HD22 0.03 0.05 0.02 -0.04 7.74 7.80 2yt1A17 GLU 128 H 0.01 0.09 0.22 -0.55 8.60 8.37 2yt1A17 GLU 128 HA 0.01 0.24 0.64 -0.75 4.29 4.43 2yt1A17 GLU 128 HB2 0.01 0.13 0.10 -0.04 2.09 2.29 2yt1A17 GLU 128 HB3 0.00 -0.06 0.08 -0.04 1.99 1.98 2yt1A17 GLU 128 HG2 0.00 -0.03 -0.07 -0.04 2.34 2.20 2yt1A17 GLU 128 HG3 0.00 0.05 0.06 -0.04 2.34 2.41 2yt1A17 GLU 129 H 0.01 0.04 -0.02 -0.55 8.60 8.09 2yt1A17 GLU 129 HA 0.01 0.22 0.66 -0.75 4.29 4.42 2yt1A17 GLU 129 HB2 0.01 0.06 0.14 -0.04 2.09 2.26 2yt1A17 GLU 129 HB3 0.01 0.00 0.05 -0.04 1.99 2.01 2yt1A17 GLU 129 HG2 0.01 -0.11 -0.01 -0.04 2.34 2.19 2yt1A17 GLU 129 HG3 0.01 0.06 0.05 -0.04 2.34 2.42 2yt1A17 GLU 130 H 0.01 0.22 -0.80 -0.55 8.60 7.49 2yt1A17 GLU 130 HA 0.02 0.25 0.77 -0.75 4.29 4.57 2yt1A17 GLU 130 HB2 0.03 -0.05 -0.08 -0.04 2.09 1.95 2yt1A17 GLU 130 HB3 0.02 -0.06 0.04 -0.04 1.99 1.96 2yt1A17 GLU 130 HG2 0.04 -0.03 0.02 -0.04 2.34 2.34 2yt1A17 GLU 130 HG3 0.03 0.02 -0.10 -0.04 2.34 2.25 2yt1A17 VAL 131 H 0.01 0.08 -0.01 -0.55 8.24 7.77 2yt1A17 VAL 131 HA -0.01 0.06 0.17 -0.75 4.13 3.60 2yt1A17 VAL 131 HB 0.00 -0.01 -0.09 -0.04 2.12 1.98 2yt1A17 VAL 131 HG13 0.01 0.04 -0.42 -0.04 0.97 0.55 2yt1A17 VAL 131 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.76 2yt1A17 LEU 132 H 0.01 -0.11 -0.41 -0.55 8.37 7.31 2yt1A17 LEU 132 HA 0.02 0.05 0.34 -0.75 4.35 4.01 2yt1A17 LEU 132 HB2 -0.03 0.13 0.07 -0.04 1.64 1.77 2yt1A17 LEU 132 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.54 2yt1A17 LEU 132 HG 0.04 -0.14 0.01 -0.04 1.64 1.50 2yt1A17 LEU 132 HD13 0.10 -0.02 -0.07 -0.04 0.93 0.90 2yt1A17 LEU 132 HD23 0.08 0.01 0.03 -0.04 0.89 0.97 2yt1A17 VAL 133 H -0.06 0.26 -0.29 -0.55 8.24 7.59 2yt1A17 VAL 133 HA -0.05 0.18 0.85 -0.75 4.13 4.36 2yt1A17 VAL 133 HB -0.18 -0.10 0.01 -0.04 2.12 1.81 2yt1A17 VAL 133 HG13 -0.25 -0.02 -0.17 -0.04 0.97 0.49 2yt1A17 VAL 133 HG23 -0.29 -0.01 -0.26 -0.04 0.95 0.36 2yt1A17 GLU 134 H -0.03 0.22 0.08 -0.55 8.60 8.32 2yt1A17 GLU 134 HA -0.03 0.13 1.02 -0.75 4.29 4.66 2yt1A17 GLU 134 HB2 -0.01 0.05 -0.06 -0.04 2.09 2.03 2yt1A17 GLU 134 HB3 -0.01 -0.01 0.15 -0.04 1.99 2.09 2yt1A17 GLU 134 HG2 0.01 -0.01 -0.30 -0.04 2.34 2.00 2yt1A17 GLU 134 HG3 -0.00 0.01 -0.07 -0.04 2.34 2.24 2yt1A17 CYS 135 H -0.05 0.65 0.27 -0.55 8.50 8.82 2yt1A17 CYS 135 HA 0.02 0.16 0.96 -0.75 4.58 4.97 2yt1A17 CYS 135 HB2 -0.01 -0.02 -0.13 -0.04 2.97 2.77 2yt1A17 CYS 135 HB3 -0.15 0.14 0.07 -0.04 2.97 2.99 2yt1A17 ARG 136 H 0.14 0.22 0.16 -0.55 8.46 8.42 2yt1A17 ARG 136 HA 0.02 0.14 1.14 -0.75 4.34 4.89 2yt1A17 ARG 136 HB2 0.31 -0.03 0.18 -0.04 1.90 2.33 2yt1A17 ARG 136 HB3 0.05 0.03 0.10 -0.04 1.80 1.94 2yt1A17 ARG 136 HG2 0.04 0.10 -0.01 -0.04 1.67 1.76 2yt1A17 ARG 136 HG3 0.09 -0.03 -0.39 -0.04 1.67 1.29 2yt1A17 ARG 136 HD2 0.09 0.03 -0.06 -0.04 3.22 3.24 2yt1A17 ARG 136 HD3 0.28 -0.00 -0.02 -0.04 3.22 3.43 2yt1A17 VAL 137 H -0.02 0.37 0.19 -0.55 8.24 8.24 2yt1A17 VAL 137 HA -0.00 0.01 0.30 -0.75 4.13 3.69 2yt1A17 VAL 137 HB -0.02 0.08 0.14 -0.04 2.12 2.28 2yt1A17 VAL 137 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 2yt1A17 VAL 137 HG23 -0.04 -0.06 -0.10 -0.04 0.95 0.71 2yt1A17 ARG 138 H -0.02 0.15 -0.22 -0.55 8.46 7.82 2yt1A17 ARG 138 HA -0.04 0.00 0.30 -0.75 4.34 3.85 2yt1A17 ARG 138 HB2 -0.18 -0.06 0.06 -0.04 1.90 1.68 2yt1A17 ARG 138 HB3 -0.26 0.03 -0.02 -0.04 1.80 1.51 2yt1A17 ARG 138 HG2 -0.12 0.01 0.04 -0.04 1.67 1.56 2yt1A17 ARG 138 HG3 -0.09 0.02 0.07 -0.04 1.67 1.63 2yt1A17 ARG 138 HD2 -0.13 0.01 0.03 -0.04 3.22 3.10 2yt1A17 ARG 138 HD3 -0.20 -0.01 0.01 -0.04 3.22 2.98 2yt1A17 PHE 139 H 0.09 0.24 -0.17 -0.55 8.34 7.94 2yt1A17 PHE 139 HA 0.09 0.03 0.52 -0.75 4.62 4.52 2yt1A17 PHE 139 HB2 0.05 0.01 0.27 -0.04 3.15 3.45 2yt1A17 PHE 139 HB3 0.12 -0.10 0.11 -0.04 3.06 3.14 2yt1A17 PHE 139 HD2 0.06 -0.04 0.10 -0.04 7.28 7.36 2yt1A17 PHE 139 HE2 0.03 -0.03 0.01 -0.04 7.38 7.35 2yt1A17 PHE 139 HZ 0.02 -0.02 0.00 -0.04 7.32 7.28 2yt1A17 LEU 140 H 0.20 0.29 -0.07 -0.55 8.37 8.24 2yt1A17 LEU 140 HA 0.18 -0.08 0.52 -0.75 4.35 4.21 2yt1A17 LEU 140 HB2 0.03 -0.14 0.04 -0.04 1.64 1.53 2yt1A17 LEU 140 HB3 0.09 0.09 0.08 -0.04 1.64 1.86 2yt1A17 LEU 140 HG 0.07 0.18 0.05 -0.04 1.64 1.90 2yt1A17 LEU 140 HD13 -0.12 -0.04 -0.13 -0.04 0.93 0.60 2yt1A17 LEU 140 HD23 0.07 -0.05 -0.33 -0.04 0.89 0.54 2yt1A17 SER 141 H 0.10 0.28 0.37 -0.55 8.46 8.66 2yt1A17 SER 141 HA -0.33 0.19 0.97 -0.75 4.49 4.57 2yt1A17 SER 141 HB2 -0.58 -0.06 0.02 -0.04 3.95 3.28 2yt1A17 SER 141 HB3 -0.53 0.05 0.06 -0.04 3.93 3.46 2yt1A17 PHE 142 H 0.10 0.32 0.37 -0.55 8.34 8.57 2yt1A17 PHE 142 HA 0.00 0.08 0.78 -0.75 4.62 4.73 2yt1A17 PHE 142 HB2 -0.10 0.04 -0.01 -0.04 3.15 3.04 2yt1A17 PHE 142 HB3 -0.07 0.26 0.15 -0.04 3.06 3.35 2yt1A17 PHE 142 HD2 -0.02 0.03 -0.10 -0.04 7.28 7.15 2yt1A17 PHE 142 HE2 0.01 -0.01 -0.25 -0.04 7.38 7.09 2yt1A17 PHE 142 HZ 0.02 0.19 0.02 -0.04 7.32 7.51 2yt1A17 MET 143 H -1.39 0.50 0.36 -0.55 8.47 7.40 2yt1A17 MET 143 HA -0.26 -0.03 0.76 -0.75 4.52 4.23 2yt1A17 MET 143 HB2 0.07 0.13 0.17 -0.04 2.15 2.47 2yt1A17 MET 143 HB3 0.04 0.04 -0.05 -0.04 2.03 2.03 2yt1A17 MET 143 HG2 0.03 -0.02 -0.12 -0.04 2.63 2.48 2yt1A17 MET 143 HG3 -0.01 -0.00 -0.07 -0.04 2.56 2.44 2yt1A17 MET 143 HE3 0.03 0.01 -0.19 -0.04 2.10 1.91 2yt1A17 GLY 144 H -0.13 0.61 0.35 -0.55 8.43 8.72 2yt1A17 GLY 144 HA2 -0.01 0.06 0.58 -0.51 4.01 4.12 2yt1A17 GLY 144 HA3 -0.02 0.06 0.36 -0.51 4.01 3.89 2yt1A17 VAL 145 H 0.06 0.24 0.05 -0.55 8.24 8.04 2yt1A17 VAL 145 HA 0.12 0.11 1.06 -0.75 4.13 4.68 2yt1A17 VAL 145 HB 0.03 0.19 0.06 -0.04 2.12 2.36 2yt1A17 VAL 145 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.86 2yt1A17 VAL 145 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.72 2yt1A17 GLY 146 H 0.04 0.48 0.08 -0.55 8.43 8.47 2yt1A17 GLY 146 HA2 0.04 0.10 0.43 -0.51 4.01 4.06 2yt1A17 GLY 146 HA3 0.04 -0.02 0.31 -0.51 4.01 3.82 2yt1A17 LYS 147 H 0.05 0.14 0.09 -0.55 8.42 8.14 2yt1A17 LYS 147 HA 0.04 0.10 0.29 -0.75 4.32 3.99 2yt1A17 LYS 147 HB2 0.05 0.02 0.07 -0.04 1.87 1.96 2yt1A17 LYS 147 HB3 0.05 0.01 0.11 -0.04 1.79 1.91 2yt1A17 LYS 147 HG2 0.08 0.05 -0.32 -0.04 1.46 1.24 2yt1A17 LYS 147 HG3 0.07 0.03 -0.08 -0.04 1.46 1.43 2yt1A17 LYS 147 HD2 0.07 -0.12 0.07 -0.04 1.69 1.67 2yt1A17 LYS 147 HD3 0.11 0.04 -0.04 -0.04 1.68 1.76 2yt1A17 LYS 147 HE2 0.07 0.03 -0.03 -0.04 2.99 3.02 2yt1A17 LYS 147 HE3 0.07 0.02 -0.03 -0.04 2.99 3.01 2yt1A17 ASP 148 H 0.06 -0.01 -0.70 -0.55 8.40 7.21 2yt1A17 ASP 148 HA 0.05 0.18 0.93 -0.75 4.63 5.04 2yt1A17 ASP 148 HB2 0.14 -0.01 0.01 -0.04 2.71 2.81 2yt1A17 ASP 148 HB3 0.20 -0.08 -0.02 -0.04 2.70 2.76 2yt1A17 VAL 149 H -0.05 0.20 0.07 -0.55 8.24 7.90 2yt1A17 VAL 149 HA -0.08 0.14 0.26 -0.75 4.13 3.70 2yt1A17 VAL 149 HB -0.17 -0.09 -0.02 -0.04 2.12 1.80 2yt1A17 VAL 149 HG13 -0.08 0.02 0.02 -0.04 0.97 0.89 2yt1A17 VAL 149 HG23 -0.39 -0.04 0.00 -0.04 0.95 0.48 2yt1A17 HIS 150 H -0.34 0.02 -0.44 -0.55 8.41 7.11 2yt1A17 HIS 150 HA -0.46 0.01 0.38 -0.75 4.63 3.81 2yt1A17 HIS 150 HB2 -0.77 -0.05 0.04 -0.04 3.26 2.44 2yt1A17 HIS 150 HB3 -1.82 0.07 0.07 -0.04 3.20 1.47 2yt1A17 HIS 150 HD2 -0.09 0.28 0.22 -0.04 6.97 7.33 2yt1A17 HIS 150 HE1 0.04 0.02 0.05 -0.04 7.75 7.82 2yt1A17 THR 151 H -0.24 0.41 -0.17 -0.55 8.28 7.74 2yt1A17 THR 151 HA -0.12 0.08 0.65 -0.75 4.39 4.25 2yt1A17 THR 151 HB 0.04 -0.03 -0.02 -0.04 4.32 4.27 2yt1A17 THR 151 HG23 0.32 0.00 -0.03 -0.04 1.22 1.47 2yt1A17 PHE 152 H 0.11 0.60 0.38 -0.55 8.34 8.89 2yt1A17 PHE 152 HA -0.02 0.12 1.09 -0.75 4.62 5.05 2yt1A17 PHE 152 HB2 -0.06 0.01 -0.02 -0.04 3.15 3.04 2yt1A17 PHE 152 HB3 0.02 0.05 0.17 -0.04 3.06 3.27 2yt1A17 PHE 152 HD2 0.02 0.02 -0.08 -0.04 7.28 7.20 2yt1A17 PHE 152 HE2 0.00 -0.03 -0.18 -0.04 7.38 7.13 2yt1A17 PHE 152 HZ 0.01 -0.02 -0.19 -0.04 7.32 7.08 2yt1A17 ALA 153 H -0.12 0.39 0.29 -0.55 8.40 8.41 2yt1A17 ALA 153 HA -0.42 0.40 1.11 -0.75 4.34 4.68 2yt1A17 ALA 153 HB3 -0.18 -0.04 -0.19 -0.04 1.41 0.96 2yt1A17 PHE 154 H -0.63 0.45 0.26 -0.55 8.34 7.87 2yt1A17 PHE 154 HA -0.16 0.00 0.96 -0.75 4.62 4.67 2yt1A17 PHE 154 HB2 -0.05 0.10 0.05 -0.04 3.15 3.20 2yt1A17 PHE 154 HB3 -0.30 0.02 -0.15 -0.04 3.06 2.59 2yt1A17 PHE 154 HD2 -0.18 0.03 -0.38 -0.04 7.28 6.71 2yt1A17 PHE 154 HE2 -0.16 -0.02 -0.14 -0.04 7.38 7.02 2yt1A17 PHE 154 HZ -0.00 -0.02 -0.14 -0.04 7.32 7.12 2yt1A17 ILE 155 H 0.16 0.64 0.48 -0.55 8.25 8.98 2yt1A17 ILE 155 HA 0.16 0.33 1.09 -0.75 4.18 5.01 2yt1A17 ILE 155 HB 0.18 -0.01 0.26 -0.04 1.89 2.27 2yt1A17 ILE 155 HG12 0.10 0.01 -0.19 -0.04 1.49 1.37 2yt1A17 ILE 155 HG13 0.14 -0.18 -0.18 -0.04 1.21 0.95 2yt1A17 ILE 155 HG23 0.11 0.02 -0.09 -0.04 0.93 0.93 2yt1A17 ILE 155 HD13 0.23 0.04 -0.20 -0.04 0.88 0.92 2yt1A17 MET 156 H 0.24 0.70 0.44 -0.55 8.47 9.30 2yt1A17 MET 156 HA 0.22 0.10 0.88 -0.75 4.52 4.96 2yt1A17 MET 156 HB2 0.20 -0.01 0.03 -0.04 2.15 2.33 2yt1A17 MET 156 HB3 0.29 0.01 -0.18 -0.04 2.03 2.11 2yt1A17 MET 156 HG2 0.50 0.05 -0.05 -0.04 2.63 3.10 2yt1A17 MET 156 HG3 0.27 -0.04 -0.29 -0.04 2.56 2.47 2yt1A17 MET 156 HE3 0.10 0.05 -0.14 -0.04 2.10 2.07 2yt1A17 ASP 157 H 0.22 0.21 0.08 -0.55 8.40 8.36 2yt1A17 ASP 157 HA 0.24 0.32 1.11 -0.75 4.63 5.56 2yt1A17 ASP 157 HB2 0.41 0.06 0.04 -0.04 2.71 3.18 2yt1A17 ASP 157 HB3 0.33 0.05 0.17 -0.04 2.70 3.21 2yt1A17 THR 158 H 0.06 0.27 0.20 -0.55 8.28 8.26 2yt1A17 THR 158 HA -0.11 0.21 0.86 -0.75 4.39 4.60 2yt1A17 THR 158 HB -0.00 0.02 0.07 -0.04 4.32 4.36 2yt1A17 THR 158 HG23 0.08 0.00 -0.16 -0.04 1.22 1.11 2yt1A17 GLY 159 H 0.01 0.06 0.14 -0.55 8.43 8.09 2yt1A17 GLY 159 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 2yt1A17 GLY 159 HA3 -0.01 0.27 0.79 -0.51 4.01 4.55 2yt1A17 ASN 160 H 0.02 0.19 0.16 -0.55 8.53 8.35 2yt1A17 ASN 160 HA -0.00 0.06 0.34 -0.75 4.76 4.40 2yt1A17 ASN 160 HB2 -0.02 -0.03 -0.23 -0.04 2.88 2.56 2yt1A17 ASN 160 HB3 -0.04 0.13 0.18 -0.04 2.79 3.01 2yt1A17 ASN 160 HD21 -0.00 -0.03 0.06 -0.04 7.03 7.01 2yt1A17 ASN 160 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 2yt1A17 GLN 161 H 0.03 -0.00 -0.21 -0.55 8.47 7.74 2yt1A17 GLN 161 HA 0.07 0.02 0.24 -0.75 4.36 3.93 2yt1A17 GLN 161 HB2 0.01 -0.09 -0.21 -0.04 2.15 1.83 2yt1A17 GLN 161 HB3 -0.09 0.16 0.15 -0.04 2.02 2.19 2yt1A17 GLN 161 HG2 0.07 -0.00 0.04 -0.04 2.40 2.46 2yt1A17 GLN 161 HG3 0.07 0.02 0.12 -0.04 2.39 2.56 2yt1A17 GLN 161 HE21 0.08 -0.02 -0.01 -0.04 6.97 6.98 2yt1A17 GLN 161 HE22 0.13 0.02 0.01 -0.04 7.69 7.81 2yt1A17 ARG 162 H -0.11 0.09 -0.46 -0.55 8.46 7.43 2yt1A17 ARG 162 HA -0.52 0.20 0.78 -0.75 4.34 4.05 2yt1A17 ARG 162 HB2 -0.08 0.14 0.13 -0.04 1.90 2.06 2yt1A17 ARG 162 HB3 -0.10 -0.05 -0.04 -0.04 1.80 1.57 2yt1A17 ARG 162 HG2 -0.13 0.18 -0.12 -0.04 1.67 1.55 2yt1A17 ARG 162 HG3 -0.07 -0.05 -0.01 -0.04 1.67 1.50 2yt1A17 ARG 162 HD2 -0.09 -0.03 -0.00 -0.04 3.22 3.06 2yt1A17 ARG 162 HD3 -0.10 -0.04 0.01 -0.04 3.22 3.04 2yt1A17 PHE 163 H -0.29 0.26 0.13 -0.55 8.34 7.89 2yt1A17 PHE 163 HA 0.06 0.29 1.06 -0.75 4.62 5.27 2yt1A17 PHE 163 HB2 0.02 0.02 -0.05 -0.04 3.15 3.10 2yt1A17 PHE 163 HB3 0.05 0.03 -0.04 -0.04 3.06 3.05 2yt1A17 PHE 163 HD2 0.05 0.08 -0.33 -0.04 7.28 7.04 2yt1A17 PHE 163 HE2 0.07 -0.04 -0.11 -0.04 7.38 7.26 2yt1A17 PHE 163 HZ 0.06 -0.03 -0.04 -0.04 7.32 7.26 2yt1A17 GLU 164 H 0.17 0.58 0.32 -0.55 8.60 9.12 2yt1A17 GLU 164 HA -0.00 0.11 0.94 -0.75 4.29 4.58 2yt1A17 GLU 164 HB2 0.06 0.01 0.01 -0.04 2.09 2.12 2yt1A17 GLU 164 HB3 -0.20 -0.01 -0.13 -0.04 1.99 1.61 2yt1A17 GLU 164 HG2 -0.01 0.01 -0.12 -0.04 2.34 2.18 2yt1A17 GLU 164 HG3 -0.06 0.01 -0.17 -0.04 2.34 2.08 2yt1A17 CYS 165 H -0.15 0.59 0.16 -0.55 8.50 8.55 2yt1A17 CYS 165 HA -0.07 0.31 1.06 -0.75 4.58 5.13 2yt1A17 CYS 165 HB2 -0.03 -0.03 -0.13 -0.04 2.97 2.74 2yt1A17 CYS 165 HB3 -0.12 0.07 0.12 -0.04 2.97 3.00 2yt1A17 HIS 166 H -0.34 0.59 0.28 -0.55 8.41 8.39 2yt1A17 HIS 166 HA -0.27 0.21 0.95 -0.75 4.63 4.76 2yt1A17 HIS 166 HB2 -0.88 0.00 0.13 -0.04 3.26 2.47 2yt1A17 HIS 166 HB3 -0.20 0.05 -0.05 -0.04 3.20 2.96 2yt1A17 HIS 166 HD2 0.32 0.03 -0.19 -0.04 6.97 7.08 2yt1A17 HIS 166 HE1 0.11 0.01 -0.14 -0.04 7.75 7.69 2yt1A17 VAL 167 H -0.45 0.28 0.24 -0.55 8.24 7.77 2yt1A17 VAL 167 HA -0.32 0.14 0.74 -0.75 4.13 3.93 2yt1A17 VAL 167 HB -0.44 -0.04 0.07 -0.04 2.12 1.67 2yt1A17 VAL 167 HG13 -0.22 -0.04 -0.12 -0.04 0.97 0.55 2yt1A17 VAL 167 HG23 -0.23 0.00 -0.18 -0.04 0.95 0.50 2yt1A17 PHE 168 H -0.03 0.33 0.20 -0.55 8.34 8.29 2yt1A17 PHE 168 HA 0.07 0.26 0.81 -0.75 4.62 5.00 2yt1A17 PHE 168 HB2 0.14 0.04 0.04 -0.04 3.15 3.33 2yt1A17 PHE 168 HB3 0.18 -0.02 -0.01 -0.04 3.06 3.16 2yt1A17 PHE 168 HD2 -0.07 0.16 -0.18 -0.04 7.28 7.15 2yt1A17 PHE 168 HE2 -0.52 -0.03 -0.17 -0.04 7.38 6.62 2yt1A17 PHE 168 HZ -0.18 -0.05 -0.16 -0.04 7.32 6.89 2yt1A17 TRP 169 H 0.41 0.20 0.19 -0.55 7.97 8.23 2yt1A17 TRP 169 HA 0.17 0.17 0.81 -0.75 4.62 5.02 2yt1A17 TRP 169 HB2 0.25 -0.01 0.03 -0.04 3.23 3.47 2yt1A17 TRP 169 HB3 0.31 -0.06 0.12 -0.04 3.23 3.56 2yt1A17 TRP 169 HD1 0.20 -0.05 -0.28 -0.04 7.22 7.04 2yt1A17 TRP 169 HE1 0.11 -0.03 -0.04 -0.04 10.20 10.20 2yt1A17 TRP 169 HE3 0.16 -0.04 -0.11 -0.04 7.59 7.55 2yt1A17 TRP 169 HZ2 -0.17 -0.01 -0.00 -0.04 7.44 7.22 2yt1A17 TRP 169 HZ3 0.19 -0.02 -0.06 -0.04 7.13 7.19 2yt1A17 TRP 169 HH2 0.05 0.02 -0.05 -0.04 7.19 7.17 2yt1A17 CYS 170 H -0.34 0.65 0.36 -0.55 8.50 8.61 2yt1A17 CYS 170 HA 0.12 0.26 0.92 -0.75 4.58 5.12 2yt1A17 CYS 170 HB2 -0.14 0.06 -0.06 -0.04 2.97 2.79 2yt1A17 CYS 170 HB3 -0.07 -0.07 -0.21 -0.04 2.97 2.59 2yt1A17 GLU 171 H 0.09 0.30 0.11 -0.55 8.60 8.55 2yt1A17 GLU 171 HA 0.10 0.23 0.55 -0.75 4.29 4.42 2yt1A17 GLU 171 HB2 0.19 0.03 0.01 -0.04 2.09 2.28 2yt1A17 GLU 171 HB3 0.18 -0.03 0.02 -0.04 1.99 2.12 2yt1A17 GLU 171 HG2 0.40 0.15 -0.03 -0.04 2.34 2.82 2yt1A17 GLU 171 HG3 0.46 -0.03 -0.63 -0.04 2.34 2.10 2yt1A17 PRO 172 HA 0.13 0.14 0.40 -0.51 4.44 4.60 2yt1A17 PRO 172 HB2 0.04 0.02 -0.01 -0.04 2.28 2.29 2yt1A17 PRO 172 HB3 0.07 0.07 0.12 -0.04 2.02 2.24 2yt1A17 PRO 172 HG2 -0.00 -0.12 0.17 -0.04 2.03 2.03 2yt1A17 PRO 172 HG3 0.03 0.07 0.13 -0.04 2.03 2.22 2yt1A17 PRO 172 HD2 0.03 0.09 0.38 -0.04 3.68 4.14 2yt1A17 PRO 172 HD3 0.05 0.13 0.25 -0.04 3.65 4.05 2yt1A17 ASN 173 H -0.04 0.18 0.04 -0.55 8.53 8.16 2yt1A17 ASN 173 HA -0.28 0.32 0.77 -0.75 4.76 4.82 2yt1A17 ASN 173 HB2 -0.20 0.01 -0.05 -0.04 2.88 2.60 2yt1A17 ASN 173 HB3 -0.17 0.07 -0.13 -0.04 2.79 2.53 2yt1A17 ASN 173 HD21 -0.08 0.02 -0.15 -0.04 7.03 6.77 2yt1A17 ASN 173 HD22 -0.07 -0.01 -0.10 -0.04 7.74 7.52 2yt1A17 ALA 174 H -0.22 0.27 -0.18 -0.55 8.40 7.72 2yt1A17 ALA 174 HA -0.22 0.06 0.44 -0.75 4.34 3.87 2yt1A17 ALA 174 HB3 -0.20 0.14 0.08 -0.04 1.41 1.38 2yt1A17 ALA 175 H -0.16 0.37 -0.89 -0.55 8.40 7.18 2yt1A17 ALA 175 HA -0.13 0.23 0.56 -0.75 4.34 4.25 2yt1A17 ALA 175 HB3 -0.12 0.03 -0.05 -0.04 1.41 1.24 2yt1A17 ASN 176 H -0.15 0.18 0.07 -0.55 8.53 8.07 2yt1A17 ASN 176 HA -0.17 0.13 0.41 -0.75 4.76 4.38 2yt1A17 ASN 176 HB2 -0.05 0.05 0.04 -0.04 2.88 2.88 2yt1A17 ASN 176 HB3 0.08 0.07 0.06 -0.04 2.79 2.96 2yt1A17 ASN 176 HD21 -0.02 0.04 0.02 -0.04 7.03 7.04 2yt1A17 ASN 176 HD22 -0.02 0.01 0.02 -0.04 7.74 7.71 2yt1A17 VAL 177 H -0.40 0.07 -0.28 -0.55 8.24 7.08 2yt1A17 VAL 177 HA -1.13 0.11 0.37 -0.75 4.13 2.72 2yt1A17 VAL 177 HB -0.50 -0.03 -0.04 -0.04 2.12 1.51 2yt1A17 VAL 177 HG13 -0.39 0.02 -0.18 -0.04 0.97 0.38 2yt1A17 VAL 177 HG23 -0.47 0.03 -0.05 -0.04 0.95 0.41 2yt1A17 SER 178 H -0.51 0.16 -0.42 -0.55 8.46 7.15 2yt1A17 SER 178 HA -0.66 0.06 0.26 -0.75 4.49 3.39 2yt1A17 SER 178 HB2 -0.26 -0.03 0.00 -0.04 3.95 3.62 2yt1A17 SER 178 HB3 -0.51 0.12 0.11 -0.04 3.93 3.61 2yt1A17 GLU 179 H -0.31 0.29 -0.58 -0.55 8.60 7.45 2yt1A17 GLU 179 HA -0.21 0.08 0.46 -0.75 4.29 3.86 2yt1A17 GLU 179 HB2 -0.40 0.00 0.05 -0.04 2.09 1.70 2yt1A17 GLU 179 HB3 -0.24 0.01 0.15 -0.04 1.99 1.87 2yt1A17 GLU 179 HG2 -0.17 -0.05 -0.06 -0.04 2.34 2.03 2yt1A17 GLU 179 HG3 -0.14 0.02 -0.35 -0.04 2.34 1.83 2yt1A17 ALA 180 H -0.26 0.59 -0.08 -0.55 8.40 8.11 2yt1A17 ALA 180 HA -0.06 0.01 0.36 -0.75 4.34 3.90 2yt1A17 ALA 180 HB3 -0.06 0.05 0.10 -0.04 1.41 1.47 2yt1A17 VAL 181 H -0.23 0.59 -0.10 -0.55 8.24 7.94 2yt1A17 VAL 181 HA -0.08 -0.04 0.25 -0.75 4.13 3.51 2yt1A17 VAL 181 HB -0.12 -0.02 -0.02 -0.04 2.12 1.92 2yt1A17 VAL 181 HG13 -0.19 -0.02 -0.14 -0.04 0.97 0.58 2yt1A17 VAL 181 HG23 -0.05 -0.02 -0.18 -0.04 0.95 0.66 2yt1A17 GLN 182 H -0.20 0.27 -0.61 -0.55 8.47 7.38 2yt1A17 GLN 182 HA -0.20 -0.02 0.30 -0.75 4.36 3.68 2yt1A17 GLN 182 HB2 -0.39 0.25 0.16 -0.04 2.15 2.13 2yt1A17 GLN 182 HB3 -0.23 0.08 0.17 -0.04 2.02 2.00 2yt1A17 GLN 182 HG2 -0.26 0.00 -0.20 -0.04 2.40 1.90 2yt1A17 GLN 182 HG3 -1.48 -0.05 -0.03 -0.04 2.39 0.79 2yt1A17 GLN 182 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.85 2yt1A17 GLN 182 HE22 -0.04 0.01 -0.06 -0.04 7.69 7.56 2yt1A17 ALA 183 H -0.11 0.55 -0.07 -0.55 8.40 8.23 2yt1A17 ALA 183 HA -0.03 -0.03 0.29 -0.75 4.34 3.82 2yt1A17 ALA 183 HB3 -0.04 0.01 0.06 -0.04 1.41 1.41 2yt1A17 ALA 184 H -0.04 0.28 -0.46 -0.55 8.40 7.63 2yt1A17 ALA 184 HA -0.02 -0.11 0.30 -0.75 4.34 3.76 2yt1A17 ALA 184 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.34 2yt1A17 CYS 185 H 0.01 0.49 -0.33 -0.55 8.50 8.11 2yt1A17 CYS 185 HA 0.03 -0.07 0.15 -0.75 4.58 3.94 2yt1A17 CYS 185 HB2 0.15 0.18 0.07 -0.04 2.97 3.33 2yt1A17 CYS 185 HB3 0.13 -0.15 0.08 -0.04 2.97 3.00