============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 10 0.840 -8.957 -0.470 -0.118 -99.200 -91.000 PHE 11 1.000 -3.928 -2.278 6.146 -99.200 -91.000 TRP 30 1.040 6.840 -3.146 1.449 -99.200 -91.000 TRP6 30 1.020 8.227 -1.580 0.357 -99.200 -91.000 PHE 44 1.000 -3.068 -13.105 2.860 -99.200 -91.000 TRP 45 1.040 -3.684 -13.992 8.227 -99.200 -91.000 TRP6 45 1.020 -2.744 -13.753 10.378 -99.200 -91.000 TYR 51 0.840 -7.220 -4.025 -3.551 -99.200 -91.000 PHE 54 1.000 3.722 -1.516 -1.479 -99.200 -91.000 HIS 61 0.900 3.540 12.276 -10.245 -99.200 -91.000 PHE 62 1.000 -0.882 7.909 -3.893 -99.200 -91.000 PHE 65 1.000 -3.844 -1.553 -6.815 -99.200 -91.000 TRP 80 1.040 14.759 -5.950 1.328 -99.200 -91.000 TRP6 80 1.020 12.966 -5.008 0.118 -99.200 -91.000 PHE 89 1.000 4.225 -7.488 3.056 -99.200 -91.000 TRP 93 1.040 4.589 -4.807 -7.166 -99.200 -91.000 TRP6 93 1.020 4.459 -2.530 -6.561 -99.200 -91.000 PHE 101 1.000 0.884 12.442 -3.746 -99.200 -91.000 PHE 103 1.000 -5.094 12.012 -12.904 -99.200 -91.000 HIS 105 0.900 -5.635 18.877 -4.196 -99.200 -91.000 HIS 106 0.900 -11.070 12.742 -6.376 -99.200 -91.000 TRP 111 1.040 -11.919 5.652 8.874 -99.200 -91.000 TRP6 111 1.020 -11.409 3.373 9.208 -99.200 -91.000 TRP 138 1.040 -2.192 3.730 -10.679 -99.200 -91.000 TRP6 138 1.020 -2.557 4.368 -8.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yu6A17 GLY 1 HA2 0.00 -0.06 0.15 -0.51 4.01 3.60 2yu6A17 GLY 1 HA3 0.00 -0.01 0.15 -0.51 4.01 3.65 2yu6A17 SER 2 H 0.00 0.11 0.10 -0.55 8.46 8.12 2yu6A17 SER 2 HA 0.00 0.16 0.89 -0.75 4.49 4.79 2yu6A17 SER 2 HB2 0.00 -0.06 0.04 -0.04 3.95 3.89 2yu6A17 SER 2 HB3 0.00 0.01 0.01 -0.04 3.93 3.92 2yu6A17 SER 3 H 0.00 0.07 0.17 -0.55 8.46 8.16 2yu6A17 SER 3 HA 0.00 0.21 0.79 -0.75 4.49 4.74 2yu6A17 SER 3 HB2 0.00 0.04 -0.01 -0.04 3.95 3.94 2yu6A17 SER 3 HB3 0.01 -0.03 0.12 -0.04 3.93 3.98 2yu6A17 GLY 4 H 0.01 -0.02 0.13 -0.55 8.43 8.00 2yu6A17 GLY 4 HA2 0.01 -0.01 0.33 -0.51 4.01 3.84 2yu6A17 GLY 4 HA3 0.01 0.12 0.56 -0.51 4.01 4.20 2yu6A17 SER 5 H 0.01 0.30 0.24 -0.55 8.46 8.46 2yu6A17 SER 5 HA 0.01 0.07 0.58 -0.75 4.49 4.40 2yu6A17 SER 5 HB2 0.02 -0.01 0.01 -0.04 3.95 3.93 2yu6A17 SER 5 HB3 0.02 0.08 -0.11 -0.04 3.93 3.87 2yu6A17 SER 6 H 0.01 0.22 0.16 -0.55 8.46 8.31 2yu6A17 SER 6 HA 0.00 0.21 0.79 -0.75 4.49 4.74 2yu6A17 SER 6 HB2 -0.01 0.01 0.07 -0.04 3.95 3.98 2yu6A17 SER 6 HB3 0.00 0.09 -0.21 -0.04 3.93 3.77 2yu6A17 GLY 7 H -0.01 0.29 0.27 -0.55 8.43 8.44 2yu6A17 GLY 7 HA2 -0.01 0.05 0.50 -0.51 4.01 4.04 2yu6A17 GLY 7 HA3 0.01 0.10 0.38 -0.51 4.01 3.99 2yu6A17 VAL 8 H -0.02 0.13 0.18 -0.55 8.24 7.98 2yu6A17 VAL 8 HA -0.15 0.14 0.72 -0.75 4.13 4.08 2yu6A17 VAL 8 HB -0.29 -0.04 0.06 -0.04 2.12 1.81 2yu6A17 VAL 8 HG13 0.02 -0.00 0.05 -0.04 0.97 1.00 2yu6A17 VAL 8 HG23 -0.80 0.04 -0.26 -0.04 0.95 -0.11 2yu6A17 ARG 9 H -0.21 0.57 0.31 -0.55 8.46 8.58 2yu6A17 ARG 9 HA -0.09 0.18 0.80 -0.75 4.34 4.47 2yu6A17 ARG 9 HB2 -0.07 0.10 0.04 -0.04 1.90 1.94 2yu6A17 ARG 9 HB3 -0.26 -0.04 -0.04 -0.04 1.80 1.41 2yu6A17 ARG 9 HG2 -0.81 0.04 0.07 -0.04 1.67 0.92 2yu6A17 ARG 9 HG3 -0.17 0.03 0.11 -0.04 1.67 1.60 2yu6A17 ARG 9 HD2 0.18 -0.01 -0.05 -0.04 3.22 3.30 2yu6A17 ARG 9 HD3 0.19 -0.03 -0.02 -0.04 3.22 3.32 2yu6A17 TYR 10 H -0.46 0.26 0.17 -0.55 8.29 7.70 2yu6A17 TYR 10 HA -0.26 0.42 0.95 -0.75 4.56 4.92 2yu6A17 TYR 10 HB2 -0.34 -0.01 -0.19 -0.04 3.06 2.49 2yu6A17 TYR 10 HB3 -0.22 0.00 -0.05 -0.04 2.98 2.67 2yu6A17 TYR 10 HD2 -0.21 -0.00 -0.23 -0.04 7.15 6.67 2yu6A17 TYR 10 HE2 -0.20 0.12 -0.19 -0.04 6.85 6.53 2yu6A17 PHE 11 H -0.03 0.58 0.32 -0.55 8.34 8.65 2yu6A17 PHE 11 HA -0.00 0.20 0.82 -0.75 4.62 4.89 2yu6A17 PHE 11 HB2 -0.09 -0.02 -0.06 -0.04 3.15 2.93 2yu6A17 PHE 11 HB3 -0.05 -0.00 -0.09 -0.04 3.06 2.88 2yu6A17 PHE 11 HD2 -0.05 0.02 -0.21 -0.04 7.28 7.00 2yu6A17 PHE 11 HE2 -0.04 0.01 -0.14 -0.04 7.38 7.16 2yu6A17 PHE 11 HZ -0.05 0.02 -0.14 -0.04 7.32 7.12 2yu6A17 ILE 12 H 0.13 0.53 0.19 -0.55 8.25 8.55 2yu6A17 ILE 12 HA 0.04 0.18 0.81 -0.75 4.18 4.46 2yu6A17 ILE 12 HB 0.09 -0.01 0.13 -0.04 1.89 2.05 2yu6A17 ILE 12 HG12 0.04 -0.13 -0.14 -0.04 1.49 1.22 2yu6A17 ILE 12 HG13 0.08 0.13 -0.11 -0.04 1.21 1.27 2yu6A17 ILE 12 HG23 0.14 0.07 -0.23 -0.04 0.93 0.88 2yu6A17 ILE 12 HD13 0.15 0.03 -0.11 -0.04 0.88 0.90 2yu6A17 MET 13 H -0.14 0.50 0.12 -0.55 8.47 8.40 2yu6A17 MET 13 HA 0.04 -0.08 0.95 -0.75 4.52 4.68 2yu6A17 MET 13 HB2 -0.76 0.00 -0.05 -0.04 2.15 1.30 2yu6A17 MET 13 HB3 0.01 0.00 -0.02 -0.04 2.03 1.98 2yu6A17 MET 13 HG2 -0.58 0.05 -0.18 -0.04 2.63 1.88 2yu6A17 MET 13 HG3 -0.36 0.03 -0.14 -0.04 2.56 2.06 2yu6A17 MET 13 HE3 0.06 0.01 -0.04 -0.04 2.10 2.09 2yu6A17 LYS 14 H 0.13 0.01 0.22 -0.55 8.42 8.23 2yu6A17 LYS 14 HA 0.16 0.38 0.88 -0.75 4.32 4.99 2yu6A17 LYS 14 HB2 0.13 -0.12 0.11 -0.04 1.87 1.95 2yu6A17 LYS 14 HB3 0.13 0.03 0.10 -0.04 1.79 2.01 2yu6A17 LYS 14 HG2 0.10 -0.04 -0.19 -0.04 1.46 1.29 2yu6A17 LYS 14 HG3 0.09 -0.11 0.07 -0.04 1.46 1.46 2yu6A17 LYS 14 HD2 0.14 0.10 -0.04 -0.04 1.69 1.84 2yu6A17 LYS 14 HD3 0.12 0.18 -0.09 -0.04 1.68 1.84 2yu6A17 LYS 14 HE2 0.08 0.09 -0.00 -0.04 2.99 3.12 2yu6A17 LYS 14 HE3 0.07 -0.09 -0.00 -0.04 2.99 2.93 2yu6A17 SER 15 H 0.20 0.49 0.27 -0.55 8.46 8.87 2yu6A17 SER 15 HA 0.36 0.15 0.91 -0.75 4.49 5.16 2yu6A17 SER 15 HB2 0.51 0.07 -0.22 -0.04 3.95 4.27 2yu6A17 SER 15 HB3 0.28 -0.04 -0.12 -0.04 3.93 4.01 2yu6A17 SER 16 H 0.18 0.16 0.15 -0.55 8.46 8.40 2yu6A17 SER 16 HA 0.10 0.10 0.45 -0.75 4.49 4.38 2yu6A17 SER 16 HB2 0.10 -0.08 0.20 -0.04 3.95 4.12 2yu6A17 SER 16 HB3 0.07 0.04 0.02 -0.04 3.93 4.03 2yu6A17 ASN 17 H 0.14 0.04 0.01 -0.55 8.53 8.18 2yu6A17 ASN 17 HA 0.08 0.34 0.87 -0.75 4.76 5.30 2yu6A17 ASN 17 HB2 0.09 -0.09 0.02 -0.04 2.88 2.86 2yu6A17 ASN 17 HB3 0.06 -0.12 0.16 -0.04 2.79 2.85 2yu6A17 ASN 17 HD21 0.06 -0.06 -0.03 -0.04 7.03 6.95 2yu6A17 ASN 17 HD22 0.05 0.09 -0.05 -0.04 7.74 7.79 2yu6A17 LEU 18 H 0.06 0.21 0.15 -0.55 8.37 8.24 2yu6A17 LEU 18 HA 0.09 0.16 0.48 -0.75 4.35 4.33 2yu6A17 LEU 18 HB2 0.03 0.05 0.13 -0.04 1.64 1.81 2yu6A17 LEU 18 HB3 0.02 -0.03 0.12 -0.04 1.64 1.72 2yu6A17 LEU 18 HG -0.01 0.06 -0.03 -0.04 1.64 1.62 2yu6A17 LEU 18 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.81 2yu6A17 LEU 18 HD23 0.01 0.02 -0.00 -0.04 0.89 0.87 2yu6A17 ARG 19 H 0.05 0.12 0.03 -0.55 8.46 8.11 2yu6A17 ARG 19 HA 0.02 0.11 0.35 -0.75 4.34 4.07 2yu6A17 ARG 19 HB2 0.03 0.09 0.11 -0.04 1.90 2.08 2yu6A17 ARG 19 HB3 0.06 -0.09 0.09 -0.04 1.80 1.82 2yu6A17 ARG 19 HG2 0.03 0.07 -0.06 -0.04 1.67 1.67 2yu6A17 ARG 19 HG3 0.05 -0.01 -0.39 -0.04 1.67 1.28 2yu6A17 ARG 19 HD2 -0.01 -0.07 -0.06 -0.04 3.22 3.04 2yu6A17 ARG 19 HD3 -0.01 0.03 0.01 -0.04 3.22 3.21 2yu6A17 ASN 20 H 0.14 0.06 -0.29 -0.55 8.53 7.89 2yu6A17 ASN 20 HA 0.27 -0.00 0.26 -0.75 4.76 4.54 2yu6A17 ASN 20 HB2 0.33 0.15 -0.05 -0.04 2.88 3.28 2yu6A17 ASN 20 HB3 0.29 -0.02 0.10 -0.04 2.79 3.12 2yu6A17 ASN 20 HD21 0.17 0.00 0.10 -0.04 7.03 7.26 2yu6A17 ASN 20 HD22 0.11 0.11 0.05 -0.04 7.74 7.97 2yu6A17 LEU 21 H 0.23 0.36 -0.72 -0.55 8.37 7.70 2yu6A17 LEU 21 HA 0.55 0.04 0.47 -0.75 4.35 4.66 2yu6A17 LEU 21 HB2 0.22 -0.05 0.10 -0.04 1.64 1.86 2yu6A17 LEU 21 HB3 0.05 0.07 0.10 -0.04 1.64 1.82 2yu6A17 LEU 21 HG -0.02 -0.00 -0.10 -0.04 1.64 1.48 2yu6A17 LEU 21 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 2yu6A17 LEU 21 HD23 0.05 0.00 -0.10 -0.04 0.89 0.80 2yu6A17 GLU 22 H 0.04 0.40 0.11 -0.55 8.60 8.61 2yu6A17 GLU 22 HA -0.16 0.04 0.36 -0.75 4.29 3.78 2yu6A17 GLU 22 HB2 -0.03 0.13 0.20 -0.04 2.09 2.35 2yu6A17 GLU 22 HB3 -0.09 -0.02 -0.02 -0.04 1.99 1.82 2yu6A17 GLU 22 HG2 -0.06 0.01 0.02 -0.04 2.34 2.27 2yu6A17 GLU 22 HG3 -0.05 -0.06 0.02 -0.04 2.34 2.21 2yu6A17 ILE 23 H -0.02 0.32 -0.33 -0.55 8.25 7.66 2yu6A17 ILE 23 HA -0.21 -0.03 0.34 -0.75 4.18 3.52 2yu6A17 ILE 23 HB -0.39 0.22 0.03 -0.04 1.89 1.71 2yu6A17 ILE 23 HG12 -0.51 0.03 -0.29 -0.04 1.49 0.68 2yu6A17 ILE 23 HG13 -0.28 -0.04 -0.06 -0.04 1.21 0.79 2yu6A17 ILE 23 HG23 -1.16 -0.01 -0.11 -0.04 0.93 -0.39 2yu6A17 ILE 23 HD13 -0.02 0.01 -0.17 -0.04 0.88 0.66 2yu6A17 SER 24 H 0.17 0.41 -0.31 -0.55 8.46 8.18 2yu6A17 SER 24 HA 0.21 -0.03 0.57 -0.75 4.49 4.49 2yu6A17 SER 24 HB2 0.75 -0.04 0.24 -0.04 3.95 4.85 2yu6A17 SER 24 HB3 0.42 0.16 0.16 -0.04 3.93 4.62 2yu6A17 GLN 25 H -0.12 0.44 -0.19 -0.55 8.47 8.04 2yu6A17 GLN 25 HA -0.44 0.09 0.55 -0.75 4.36 3.80 2yu6A17 GLN 25 HB2 -0.32 0.05 0.18 -0.04 2.15 2.02 2yu6A17 GLN 25 HB3 -0.44 -0.03 0.02 -0.04 2.02 1.53 2yu6A17 GLN 25 HG2 -1.87 0.01 -0.08 -0.04 2.40 0.42 2yu6A17 GLN 25 HG3 -0.71 0.05 -0.10 -0.04 2.39 1.59 2yu6A17 GLN 25 HE21 -1.32 0.02 -0.08 -0.04 6.97 5.55 2yu6A17 GLN 25 HE22 -0.49 0.04 -0.01 -0.04 7.69 7.19 2yu6A17 GLN 26 H -0.13 0.47 0.02 -0.55 8.47 8.29 2yu6A17 GLN 26 HA -0.09 0.11 0.57 -0.75 4.36 4.20 2yu6A17 GLN 26 HB2 -0.12 -0.05 0.08 -0.04 2.15 2.02 2yu6A17 GLN 26 HB3 -0.09 -0.01 0.03 -0.04 2.02 1.90 2yu6A17 GLN 26 HG2 -0.13 -0.01 -0.04 -0.04 2.40 2.18 2yu6A17 GLN 26 HG3 -0.12 0.01 -0.23 -0.04 2.39 2.01 2yu6A17 GLN 26 HE21 -0.08 0.06 -0.03 -0.04 6.97 6.87 2yu6A17 GLN 26 HE22 -0.07 -0.03 -0.03 -0.04 7.69 7.52 2yu6A17 LYS 27 H -0.11 0.48 0.18 -0.55 8.42 8.41 2yu6A17 LYS 27 HA -0.07 0.03 0.46 -0.75 4.32 3.99 2yu6A17 LYS 27 HB2 -0.12 -0.01 0.01 -0.04 1.87 1.71 2yu6A17 LYS 27 HB3 -0.11 -0.05 0.02 -0.04 1.79 1.61 2yu6A17 LYS 27 HG2 -0.23 0.09 0.22 -0.04 1.46 1.50 2yu6A17 LYS 27 HG3 -0.36 -0.08 0.02 -0.04 1.46 1.00 2yu6A17 LYS 27 HD2 -0.13 0.00 0.02 -0.04 1.69 1.54 2yu6A17 LYS 27 HD3 -0.12 0.01 -0.09 -0.04 1.68 1.43 2yu6A17 LYS 27 HE2 -0.18 -0.02 0.00 -0.04 2.99 2.76 2yu6A17 LYS 27 HE3 -0.25 -0.08 0.03 -0.04 2.99 2.66 2yu6A17 GLY 28 H 0.03 0.13 -0.32 -0.55 8.43 7.71 2yu6A17 GLY 28 HA2 0.16 0.29 0.36 -0.51 4.01 4.30 2yu6A17 GLY 28 HA3 0.06 0.08 0.62 -0.51 4.01 4.26 2yu6A17 ILE 29 H 0.12 0.09 0.12 -0.55 8.25 8.03 2yu6A17 ILE 29 HA 0.01 0.13 0.81 -0.75 4.18 4.37 2yu6A17 ILE 29 HB 0.11 -0.10 -0.13 -0.04 1.89 1.72 2yu6A17 ILE 29 HG12 0.04 0.04 -0.29 -0.04 1.49 1.24 2yu6A17 ILE 29 HG13 0.02 -0.08 -0.41 -0.04 1.21 0.70 2yu6A17 ILE 29 HG23 0.04 0.04 -0.47 -0.04 0.93 0.50 2yu6A17 ILE 29 HD13 0.14 -0.01 -0.42 -0.04 0.88 0.55 2yu6A17 TRP 30 H -0.13 0.59 0.21 -0.55 7.97 8.09 2yu6A17 TRP 30 HA 0.28 0.03 0.53 -0.75 4.62 4.70 2yu6A17 TRP 30 HB2 -0.12 0.13 -0.22 -0.04 3.23 2.98 2yu6A17 TRP 30 HB3 -0.72 0.03 -0.12 -0.04 3.23 2.39 2yu6A17 TRP 30 HD1 0.37 -0.01 -0.27 -0.04 7.22 7.27 2yu6A17 TRP 30 HE1 0.19 -0.07 -0.18 -0.04 10.20 10.10 2yu6A17 TRP 30 HE3 0.29 0.11 0.08 -0.04 7.59 8.04 2yu6A17 TRP 30 HZ2 0.18 0.08 -0.11 -0.04 7.44 7.54 2yu6A17 TRP 30 HZ3 0.30 0.00 -0.19 -0.04 7.13 7.20 2yu6A17 TRP 30 HH2 0.21 -0.13 -0.11 -0.04 7.19 7.12 2yu6A17 SER 31 H -1.39 0.18 0.04 -0.55 8.46 6.75 2yu6A17 SER 31 HA -0.26 0.28 1.01 -0.75 4.49 4.77 2yu6A17 SER 31 HB2 -0.43 -0.04 -0.16 -0.04 3.95 3.28 2yu6A17 SER 31 HB3 -1.27 -0.02 0.07 -0.04 3.93 2.67 2yu6A17 THR 32 H 0.00 0.25 0.07 -0.55 8.28 8.06 2yu6A17 THR 32 HA -0.22 0.16 0.82 -0.75 4.39 4.40 2yu6A17 THR 32 HB 0.51 -0.00 -0.07 -0.04 4.32 4.72 2yu6A17 THR 32 HG23 0.12 0.04 -0.21 -0.04 1.22 1.12 2yu6A17 THR 33 H -0.02 0.08 0.13 -0.55 8.28 7.92 2yu6A17 THR 33 HA -0.07 0.20 0.40 -0.75 4.39 4.16 2yu6A17 THR 33 HB -0.02 0.06 0.15 -0.04 4.32 4.47 2yu6A17 THR 33 HG23 -0.01 -0.09 -0.04 -0.04 1.22 1.05 2yu6A17 PRO 34 HA -0.04 0.15 0.44 -0.51 4.44 4.48 2yu6A17 PRO 34 HB2 -0.02 0.01 0.11 -0.04 2.28 2.33 2yu6A17 PRO 34 HB3 -0.03 0.15 0.14 -0.04 2.02 2.24 2yu6A17 PRO 34 HG2 -0.03 0.01 -0.03 -0.04 2.03 1.94 2yu6A17 PRO 34 HG3 -0.04 0.09 -0.00 -0.04 2.03 2.04 2yu6A17 PRO 34 HD2 -0.04 0.05 0.17 -0.04 3.68 3.82 2yu6A17 PRO 34 HD3 -0.06 0.21 0.11 -0.04 3.65 3.87 2yu6A17 SER 35 H -0.03 0.02 -0.88 -0.55 8.46 7.03 2yu6A17 SER 35 HA -0.03 0.20 0.76 -0.75 4.49 4.67 2yu6A17 SER 35 HB2 -0.02 -0.03 0.01 -0.04 3.95 3.87 2yu6A17 SER 35 HB3 -0.01 0.06 0.04 -0.04 3.93 3.98 2yu6A17 ASN 36 H -0.04 0.40 -0.16 -0.55 8.53 8.18 2yu6A17 ASN 36 HA -0.08 0.22 0.83 -0.75 4.76 4.98 2yu6A17 ASN 36 HB2 -0.04 -0.01 0.08 -0.04 2.88 2.86 2yu6A17 ASN 36 HB3 -0.07 0.03 0.19 -0.04 2.79 2.90 2yu6A17 ASN 36 HD21 0.03 -0.15 -0.24 -0.04 7.03 6.63 2yu6A17 ASN 36 HD22 0.02 0.08 -0.08 -0.04 7.74 7.71 2yu6A17 GLU 37 H -0.08 0.17 -0.27 -0.55 8.60 7.87 2yu6A17 GLU 37 HA -0.19 0.16 0.69 -0.75 4.29 4.20 2yu6A17 GLU 37 HB2 -0.07 0.04 0.10 -0.04 2.09 2.12 2yu6A17 GLU 37 HB3 -0.10 0.01 -0.05 -0.04 1.99 1.81 2yu6A17 GLU 37 HG2 -0.07 -0.04 -0.06 -0.04 2.34 2.13 2yu6A17 GLU 37 HG3 -0.05 0.14 -0.13 -0.04 2.34 2.26 2yu6A17 ARG 38 H -0.10 0.19 -0.02 -0.55 8.46 7.98 2yu6A17 ARG 38 HA -0.12 0.07 0.31 -0.75 4.34 3.84 2yu6A17 ARG 38 HB2 -0.06 0.05 0.05 -0.04 1.90 1.89 2yu6A17 ARG 38 HB3 -0.06 0.06 0.10 -0.04 1.80 1.86 2yu6A17 ARG 38 HG2 -0.08 0.00 -0.09 -0.04 1.67 1.46 2yu6A17 ARG 38 HG3 -0.10 0.04 -0.28 -0.04 1.67 1.28 2yu6A17 ARG 38 HD2 -0.04 0.04 -0.04 -0.04 3.22 3.14 2yu6A17 ARG 38 HD3 -0.04 0.00 -0.07 -0.04 3.22 3.08 2yu6A17 LYS 39 H -0.21 -0.01 -0.98 -0.55 8.42 6.66 2yu6A17 LYS 39 HA -0.21 0.07 0.45 -0.75 4.32 3.87 2yu6A17 LYS 39 HB2 -0.78 0.04 -0.09 -0.04 1.87 1.00 2yu6A17 LYS 39 HB3 -0.20 0.03 -0.03 -0.04 1.79 1.56 2yu6A17 LYS 39 HG2 -0.20 -0.02 -0.15 -0.04 1.46 1.05 2yu6A17 LYS 39 HG3 -0.34 0.03 -0.31 -0.04 1.46 0.80 2yu6A17 LYS 39 HD2 -0.33 0.21 0.07 -0.04 1.69 1.60 2yu6A17 LYS 39 HD3 -0.93 -0.04 -0.08 -0.04 1.68 0.58 2yu6A17 LYS 39 HE2 -0.09 -0.03 -0.06 -0.04 2.99 2.77 2yu6A17 LYS 39 HE3 -0.08 0.09 0.02 -0.04 2.99 2.98 2yu6A17 LEU 40 H -0.52 0.20 -0.00 -0.55 8.37 7.51 2yu6A17 LEU 40 HA -0.45 -0.01 0.25 -0.75 4.35 3.39 2yu6A17 LEU 40 HB2 -0.51 0.01 0.07 -0.04 1.64 1.17 2yu6A17 LEU 40 HB3 -0.58 0.02 0.02 -0.04 1.64 1.06 2yu6A17 LEU 40 HG -0.40 0.24 0.24 -0.04 1.64 1.67 2yu6A17 LEU 40 HD13 -0.20 -0.01 -0.03 -0.04 0.93 0.64 2yu6A17 LEU 40 HD23 -0.54 -0.02 -0.05 -0.04 0.89 0.24 2yu6A17 ASN 41 H -0.39 0.54 -0.45 -0.55 8.53 7.69 2yu6A17 ASN 41 HA -0.41 -0.01 0.40 -0.75 4.76 3.98 2yu6A17 ASN 41 HB2 -0.42 -0.00 0.03 -0.04 2.88 2.45 2yu6A17 ASN 41 HB3 -0.18 -0.00 0.02 -0.04 2.79 2.58 2yu6A17 ASN 41 HD21 0.04 0.06 -0.02 -0.04 7.03 7.07 2yu6A17 ASN 41 HD22 -0.05 -0.00 -0.08 -0.04 7.74 7.57 2yu6A17 ARG 42 H -0.63 0.41 0.00 -0.55 8.46 7.69 2yu6A17 ARG 42 HA -1.42 -0.01 0.40 -0.75 4.34 2.55 2yu6A17 ARG 42 HB2 -0.30 0.12 0.26 -0.04 1.90 1.93 2yu6A17 ARG 42 HB3 -0.24 -0.05 0.22 -0.04 1.80 1.70 2yu6A17 ARG 42 HG2 -0.03 -0.01 0.01 -0.04 1.67 1.59 2yu6A17 ARG 42 HG3 -0.04 -0.06 -0.04 -0.04 1.67 1.49 2yu6A17 ARG 42 HD2 0.23 -0.02 0.06 -0.04 3.22 3.45 2yu6A17 ARG 42 HD3 0.06 -0.00 0.05 -0.04 3.22 3.29 2yu6A17 ALA 43 H -0.28 0.61 -0.01 -0.55 8.40 8.17 2yu6A17 ALA 43 HA -0.03 -0.04 0.23 -0.75 4.34 3.75 2yu6A17 ALA 43 HB3 0.12 0.03 -0.14 -0.04 1.41 1.38 2yu6A17 PHE 44 H -0.19 0.41 -0.43 -0.55 8.34 7.57 2yu6A17 PHE 44 HA -0.09 -0.09 0.11 -0.75 4.62 3.80 2yu6A17 PHE 44 HB2 -0.20 0.04 0.07 -0.04 3.15 3.02 2yu6A17 PHE 44 HB3 -0.45 0.16 0.08 -0.04 3.06 2.81 2yu6A17 PHE 44 HD2 0.29 -0.08 -0.12 -0.04 7.28 7.32 2yu6A17 PHE 44 HE2 0.11 0.02 -0.08 -0.04 7.38 7.39 2yu6A17 PHE 44 HZ 0.08 0.10 -0.09 -0.04 7.32 7.37 2yu6A17 TRP 45 H -0.49 0.46 -0.29 -0.55 7.97 7.10 2yu6A17 TRP 45 HA -0.22 0.12 0.74 -0.75 4.62 4.50 2yu6A17 TRP 45 HB2 -0.01 -0.07 0.14 -0.04 3.23 3.25 2yu6A17 TRP 45 HB3 -0.05 -0.07 0.07 -0.04 3.23 3.14 2yu6A17 TRP 45 HD1 0.05 0.04 -0.26 -0.04 7.22 7.00 2yu6A17 TRP 45 HE1 0.31 -0.14 -0.03 -0.04 10.20 10.30 2yu6A17 TRP 45 HE3 0.02 -0.00 0.03 -0.04 7.59 7.60 2yu6A17 TRP 45 HZ2 0.04 -0.07 -0.05 -0.04 7.44 7.32 2yu6A17 TRP 45 HZ3 0.01 -0.03 -0.01 -0.04 7.13 7.06 2yu6A17 TRP 45 HH2 0.01 -0.04 -0.05 -0.04 7.19 7.08 2yu6A17 GLU 46 H 0.08 0.56 0.14 -0.55 8.60 8.84 2yu6A17 GLU 46 HA 0.09 -0.03 0.36 -0.75 4.29 3.95 2yu6A17 GLU 46 HB2 0.00 -0.02 -0.13 -0.04 2.09 1.91 2yu6A17 GLU 46 HB3 0.04 -0.05 0.02 -0.04 1.99 1.96 2yu6A17 GLU 46 HG2 0.08 0.00 0.05 -0.04 2.34 2.44 2yu6A17 GLU 46 HG3 0.11 -0.01 0.01 -0.04 2.34 2.41 2yu6A17 SER 47 H -0.01 0.47 -0.89 -0.55 8.46 7.48 2yu6A17 SER 47 HA -0.02 0.01 0.91 -0.75 4.49 4.64 2yu6A17 SER 47 HB2 -0.02 0.13 -0.07 -0.04 3.95 3.94 2yu6A17 SER 47 HB3 -0.05 -0.07 0.24 -0.04 3.93 4.00 2yu6A17 SER 48 H -0.05 0.07 0.02 -0.55 8.46 7.95 2yu6A17 SER 48 HA -0.09 0.17 0.50 -0.75 4.49 4.31 2yu6A17 SER 48 HB2 -0.06 -0.17 -0.02 -0.04 3.95 3.67 2yu6A17 SER 48 HB3 -0.07 0.00 -0.07 -0.04 3.93 3.75 2yu6A17 ILE 49 H -0.13 0.00 -0.02 -0.55 8.25 7.55 2yu6A17 ILE 49 HA -0.04 0.36 0.75 -0.75 4.18 4.49 2yu6A17 ILE 49 HB -0.46 -0.11 -0.05 -0.04 1.89 1.22 2yu6A17 ILE 49 HG12 -0.09 0.21 -0.20 -0.04 1.49 1.37 2yu6A17 ILE 49 HG13 -0.12 -0.20 -0.53 -0.04 1.21 0.32 2yu6A17 ILE 49 HG23 -0.24 0.04 0.01 -0.04 0.93 0.70 2yu6A17 ILE 49 HD13 -0.12 -0.01 -0.07 -0.04 0.88 0.64 2yu6A17 VAL 50 H -0.11 0.25 0.08 -0.55 8.24 7.91 2yu6A17 VAL 50 HA -0.15 0.11 0.85 -0.75 4.13 4.18 2yu6A17 VAL 50 HB 0.06 -0.02 0.16 -0.04 2.12 2.28 2yu6A17 VAL 50 HG13 0.18 0.01 -0.24 -0.04 0.97 0.88 2yu6A17 VAL 50 HG23 0.11 0.05 -0.35 -0.04 0.95 0.72 2yu6A17 TYR 51 H -0.41 0.73 0.14 -0.55 8.29 8.19 2yu6A17 TYR 51 HA -0.05 0.05 0.53 -0.75 4.56 4.33 2yu6A17 TYR 51 HB2 -1.06 0.19 0.19 -0.04 3.06 2.34 2yu6A17 TYR 51 HB3 -0.30 -0.05 -0.05 -0.04 2.98 2.54 2yu6A17 TYR 51 HD2 -0.46 0.01 -0.14 -0.04 7.15 6.52 2yu6A17 TYR 51 HE2 0.07 0.01 -0.06 -0.04 6.85 6.83 2yu6A17 LEU 52 H 0.11 0.55 0.25 -0.55 8.37 8.74 2yu6A17 LEU 52 HA -0.05 0.21 1.01 -0.75 4.35 4.77 2yu6A17 LEU 52 HB2 -0.11 0.05 0.23 -0.04 1.64 1.77 2yu6A17 LEU 52 HB3 -0.53 -0.03 -0.01 -0.04 1.64 1.03 2yu6A17 LEU 52 HG 0.06 0.11 -0.10 -0.04 1.64 1.67 2yu6A17 LEU 52 HD13 0.26 0.00 -0.02 -0.04 0.93 1.13 2yu6A17 LEU 52 HD23 0.10 -0.02 -0.17 -0.04 0.89 0.77 2yu6A17 VAL 53 H -0.07 0.51 0.25 -0.55 8.24 8.38 2yu6A17 VAL 53 HA 0.08 0.06 0.71 -0.75 4.13 4.24 2yu6A17 VAL 53 HB 0.04 -0.03 0.13 -0.04 2.12 2.21 2yu6A17 VAL 53 HG13 0.09 0.04 -0.25 -0.04 0.97 0.81 2yu6A17 VAL 53 HG23 -0.06 -0.03 -0.15 -0.04 0.95 0.67 2yu6A17 PHE 54 H 0.30 0.47 0.41 -0.55 8.34 8.97 2yu6A17 PHE 54 HA -0.01 0.31 0.72 -0.75 4.62 4.89 2yu6A17 PHE 54 HB2 0.10 0.12 0.03 -0.04 3.15 3.36 2yu6A17 PHE 54 HB3 -0.11 -0.10 -0.06 -0.04 3.06 2.75 2yu6A17 PHE 54 HD2 -0.90 0.04 -0.03 -0.04 7.28 6.34 2yu6A17 PHE 54 HE2 -2.01 -0.00 -0.06 -0.04 7.38 5.26 2yu6A17 PHE 54 HZ -0.48 0.01 -0.14 -0.04 7.32 6.68 2yu6A17 SER 55 H 0.21 0.49 0.29 -0.55 8.46 8.91 2yu6A17 SER 55 HA 0.23 -0.18 0.77 -0.75 4.49 4.55 2yu6A17 SER 55 HB2 0.42 0.03 -0.25 -0.04 3.95 4.12 2yu6A17 SER 55 HB3 0.18 0.02 0.01 -0.04 3.93 4.10 2yu6A17 VAL 56 H 0.12 0.06 0.13 -0.55 8.24 8.00 2yu6A17 VAL 56 HA 0.15 0.11 0.55 -0.75 4.13 4.19 2yu6A17 VAL 56 HB 0.07 -0.05 0.05 -0.04 2.12 2.14 2yu6A17 VAL 56 HG13 0.08 -0.00 -0.15 -0.04 0.97 0.86 2yu6A17 VAL 56 HG23 0.12 -0.04 -0.24 -0.04 0.95 0.75 2yu6A17 GLN 57 H 0.11 0.67 0.35 -0.55 8.47 9.06 2yu6A17 GLN 57 HA 0.09 0.06 0.48 -0.75 4.36 4.23 2yu6A17 GLN 57 HB2 0.08 -0.04 0.12 -0.04 2.15 2.27 2yu6A17 GLN 57 HB3 0.08 0.09 0.24 -0.04 2.02 2.39 2yu6A17 GLN 57 HG2 0.05 -0.03 -0.01 -0.04 2.40 2.38 2yu6A17 GLN 57 HG3 0.05 0.04 -0.28 -0.04 2.39 2.17 2yu6A17 GLN 57 HE21 0.04 -0.00 -0.02 -0.04 6.97 6.94 2yu6A17 GLN 57 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 2yu6A17 GLY 58 H 0.08 0.19 0.14 -0.55 8.43 8.29 2yu6A17 GLY 58 HA2 0.06 -0.00 0.37 -0.51 4.01 3.93 2yu6A17 GLY 58 HA3 0.05 0.16 0.78 -0.51 4.01 4.49 2yu6A17 SER 59 H 0.06 0.25 -0.59 -0.55 8.46 7.63 2yu6A17 SER 59 HA 0.04 -0.01 0.39 -0.75 4.49 4.15 2yu6A17 SER 59 HB2 0.02 -0.00 0.03 -0.04 3.95 3.95 2yu6A17 SER 59 HB3 -0.01 0.11 0.07 -0.04 3.93 4.05 2yu6A17 GLY 60 H 0.11 0.12 0.17 -0.55 8.43 8.28 2yu6A17 GLY 60 HA2 0.25 0.19 0.57 -0.51 4.01 4.52 2yu6A17 GLY 60 HA3 0.10 -0.01 0.43 -0.51 4.01 4.02 2yu6A17 HIS 61 H -0.28 0.19 -0.85 -0.55 8.41 6.92 2yu6A17 HIS 61 HA -0.68 0.22 0.88 -0.75 4.63 4.30 2yu6A17 HIS 61 HB2 -0.19 -0.04 -0.20 -0.04 3.26 2.80 2yu6A17 HIS 61 HB3 -0.20 -0.09 -0.20 -0.04 3.20 2.68 2yu6A17 HIS 61 HD2 -0.19 0.08 -0.47 -0.04 6.97 6.35 2yu6A17 HIS 61 HE1 -0.06 0.01 -0.07 -0.04 7.75 7.59 2yu6A17 PHE 62 H -0.00 0.30 0.19 -0.55 8.34 8.28 2yu6A17 PHE 62 HA 0.12 0.18 1.03 -0.75 4.62 5.20 2yu6A17 PHE 62 HB2 -0.02 0.00 0.16 -0.04 3.15 3.25 2yu6A17 PHE 62 HB3 0.79 -0.02 0.03 -0.04 3.06 3.82 2yu6A17 PHE 62 HD2 0.09 0.07 -0.17 -0.04 7.28 7.23 2yu6A17 PHE 62 HE2 0.31 0.01 -0.15 -0.04 7.38 7.51 2yu6A17 PHE 62 HZ 0.27 -0.05 -0.19 -0.04 7.32 7.30 2yu6A17 GLN 63 H 0.26 0.10 0.22 -0.55 8.47 8.50 2yu6A17 GLN 63 HA 0.20 -0.01 0.29 -0.75 4.36 4.09 2yu6A17 GLN 63 HB2 0.28 0.03 -0.09 -0.04 2.15 2.34 2yu6A17 GLN 63 HB3 0.24 0.06 -0.08 -0.04 2.02 2.19 2yu6A17 GLN 63 HG2 0.14 -0.09 -0.02 -0.04 2.40 2.39 2yu6A17 GLN 63 HG3 0.07 0.03 0.01 -0.04 2.39 2.46 2yu6A17 GLN 63 HE21 0.12 -0.13 0.17 -0.04 6.97 7.09 2yu6A17 GLN 63 HE22 0.03 0.05 -0.13 -0.04 7.69 7.60 2yu6A17 GLY 64 H 0.59 0.02 -0.63 -0.55 8.43 7.87 2yu6A17 GLY 64 HA2 0.05 -0.06 0.33 -0.51 4.01 3.81 2yu6A17 GLY 64 HA3 0.25 0.37 1.02 -0.51 4.01 5.13 2yu6A17 PHE 65 H -0.33 0.14 0.26 -0.55 8.34 7.86 2yu6A17 PHE 65 HA -0.05 0.25 1.18 -0.75 4.62 5.24 2yu6A17 PHE 65 HB2 -0.19 -0.03 -0.19 -0.04 3.15 2.70 2yu6A17 PHE 65 HB3 -0.39 -0.03 -0.07 -0.04 3.06 2.53 2yu6A17 PHE 65 HD2 -0.55 -0.02 -0.06 -0.04 7.28 6.60 2yu6A17 PHE 65 HE2 -0.25 0.03 -0.05 -0.04 7.38 7.06 2yu6A17 PHE 65 HZ -0.19 0.05 -0.05 -0.04 7.32 7.08 2yu6A17 SER 66 H 0.03 0.46 0.26 -0.55 8.46 8.67 2yu6A17 SER 66 HA -0.56 0.12 0.84 -0.75 4.49 4.14 2yu6A17 SER 66 HB2 -0.62 -0.06 -0.09 -0.04 3.95 3.14 2yu6A17 SER 66 HB3 -0.87 0.04 -0.47 -0.04 3.93 2.58 2yu6A17 ARG 67 H -0.10 0.34 0.24 -0.55 8.46 8.39 2yu6A17 ARG 67 HA 0.01 0.25 0.71 -0.75 4.34 4.55 2yu6A17 ARG 67 HB2 -0.12 0.02 -0.01 -0.04 1.90 1.76 2yu6A17 ARG 67 HB3 0.10 -0.07 0.04 -0.04 1.80 1.83 2yu6A17 ARG 67 HG2 0.00 0.03 0.14 -0.04 1.67 1.80 2yu6A17 ARG 67 HG3 -0.00 0.02 0.03 -0.04 1.67 1.68 2yu6A17 ARG 67 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.17 2yu6A17 ARG 67 HD3 0.11 -0.03 -0.02 -0.04 3.22 3.24 2yu6A17 MET 68 H 0.01 0.59 0.42 -0.55 8.47 8.94 2yu6A17 MET 68 HA 0.07 0.04 0.51 -0.75 4.52 4.38 2yu6A17 MET 68 HB2 0.01 -0.00 0.22 -0.04 2.15 2.33 2yu6A17 MET 68 HB3 -0.03 -0.01 0.06 -0.04 2.03 2.01 2yu6A17 MET 68 HG2 -0.41 0.13 -0.07 -0.04 2.63 2.24 2yu6A17 MET 68 HG3 0.20 0.10 0.14 -0.04 2.56 2.96 2yu6A17 MET 68 HE3 -0.48 0.12 -0.15 -0.04 2.10 1.55 2yu6A17 SER 69 H -0.01 0.24 0.14 -0.55 8.46 8.29 2yu6A17 SER 69 HA 0.10 0.21 0.86 -0.75 4.49 4.91 2yu6A17 SER 69 HB2 0.03 0.03 -0.05 -0.04 3.95 3.91 2yu6A17 SER 69 HB3 0.02 -0.06 -0.11 -0.04 3.93 3.73 2yu6A17 SER 70 H -0.11 0.19 0.16 -0.55 8.46 8.16 2yu6A17 SER 70 HA -0.18 0.21 0.84 -0.75 4.49 4.60 2yu6A17 SER 70 HB2 0.02 0.03 -0.10 -0.04 3.95 3.86 2yu6A17 SER 70 HB3 0.04 -0.21 0.13 -0.04 3.93 3.85 2yu6A17 GLU 71 H -0.00 0.09 0.11 -0.55 8.60 8.26 2yu6A17 GLU 71 HA -0.16 0.17 0.51 -0.75 4.29 4.05 2yu6A17 GLU 71 HB2 0.36 -0.06 0.12 -0.04 2.09 2.47 2yu6A17 GLU 71 HB3 0.60 0.10 0.06 -0.04 1.99 2.70 2yu6A17 GLU 71 HG2 0.15 -0.07 -0.20 -0.04 2.34 2.18 2yu6A17 GLU 71 HG3 0.25 0.03 -0.07 -0.04 2.34 2.51 2yu6A17 ILE 72 H 0.03 0.10 0.09 -0.55 8.25 7.92 2yu6A17 ILE 72 HA 0.16 0.25 0.58 -0.75 4.18 4.42 2yu6A17 ILE 72 HB -0.02 -0.08 0.05 -0.04 1.89 1.81 2yu6A17 ILE 72 HG12 0.02 0.09 -0.18 -0.04 1.49 1.38 2yu6A17 ILE 72 HG13 -0.35 -0.06 -0.12 -0.04 1.21 0.63 2yu6A17 ILE 72 HG23 0.08 0.06 -0.23 -0.04 0.93 0.80 2yu6A17 ILE 72 HD13 -0.25 -0.02 -0.03 -0.04 0.88 0.53 2yu6A17 GLY 73 H 0.11 0.49 0.10 -0.55 8.43 8.58 2yu6A17 GLY 73 HA2 0.06 0.06 0.29 -0.51 4.01 3.92 2yu6A17 GLY 73 HA3 0.08 0.01 0.45 -0.51 4.01 4.03 2yu6A17 ARG 74 H 0.05 0.16 0.10 -0.55 8.46 8.21 2yu6A17 ARG 74 HA 0.04 0.04 0.32 -0.75 4.34 3.98 2yu6A17 ARG 74 HB2 0.03 0.03 0.03 -0.04 1.90 1.95 2yu6A17 ARG 74 HB3 0.03 0.01 0.13 -0.04 1.80 1.93 2yu6A17 ARG 74 HG2 0.05 -0.02 -0.05 -0.04 1.67 1.61 2yu6A17 ARG 74 HG3 0.04 0.04 -0.02 -0.04 1.67 1.68 2yu6A17 ARG 74 HD2 0.04 0.06 0.00 -0.04 3.22 3.28 2yu6A17 ARG 74 HD3 0.04 0.02 0.07 -0.04 3.22 3.31 2yu6A17 GLU 75 H 0.07 -0.07 -0.58 -0.55 8.60 7.47 2yu6A17 GLU 75 HA 0.06 -0.05 0.37 -0.75 4.29 3.91 2yu6A17 GLU 75 HB2 0.10 0.02 0.23 -0.04 2.09 2.41 2yu6A17 GLU 75 HB3 0.09 -0.04 -0.18 -0.04 1.99 1.82 2yu6A17 GLU 75 HG2 0.08 -0.07 0.01 -0.04 2.34 2.31 2yu6A17 GLU 75 HG3 0.06 0.01 0.01 -0.04 2.34 2.37 2yu6A17 LYS 76 H 0.06 0.14 0.30 -0.55 8.42 8.37 2yu6A17 LYS 76 HA 0.10 0.05 0.85 -0.75 4.32 4.56 2yu6A17 LYS 76 HB2 0.05 0.05 0.09 -0.04 1.87 2.02 2yu6A17 LYS 76 HB3 0.07 -0.02 0.14 -0.04 1.79 1.94 2yu6A17 LYS 76 HG2 0.05 0.21 -0.35 -0.04 1.46 1.33 2yu6A17 LYS 76 HG3 0.04 -0.02 -0.02 -0.04 1.46 1.42 2yu6A17 LYS 76 HD2 0.05 0.05 0.08 -0.04 1.69 1.83 2yu6A17 LYS 76 HD3 0.05 -0.09 0.13 -0.04 1.68 1.73 2yu6A17 LYS 76 HE2 0.02 -0.09 0.07 -0.04 2.99 2.94 2yu6A17 LYS 76 HE3 0.02 0.06 0.00 -0.04 2.99 3.04 2yu6A17 SER 77 H 0.15 0.24 0.15 -0.55 8.46 8.45 2yu6A17 SER 77 HA 0.02 0.14 0.54 -0.75 4.49 4.44 2yu6A17 SER 77 HB2 0.09 0.10 -0.35 -0.04 3.95 3.74 2yu6A17 SER 77 HB3 0.26 0.05 -0.20 -0.04 3.93 4.00 2yu6A17 GLN 78 H -0.11 0.08 0.07 -0.55 8.47 7.97 2yu6A17 GLN 78 HA 0.06 0.24 0.92 -0.75 4.36 4.83 2yu6A17 GLN 78 HB2 -0.06 -0.09 0.15 -0.04 2.15 2.11 2yu6A17 GLN 78 HB3 -0.02 0.02 -0.01 -0.04 2.02 1.98 2yu6A17 GLN 78 HG2 0.01 0.04 -0.04 -0.04 2.40 2.36 2yu6A17 GLN 78 HG3 0.01 -0.02 -0.37 -0.04 2.39 1.97 2yu6A17 GLN 78 HE21 -0.03 -0.05 -0.02 -0.04 6.97 6.82 2yu6A17 GLN 78 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.63 2yu6A17 ASP 79 H -0.18 0.04 0.12 -0.55 8.40 7.83 2yu6A17 ASP 79 HA -0.11 0.03 0.37 -0.75 4.63 4.18 2yu6A17 ASP 79 HB2 -0.37 -0.02 0.12 -0.04 2.71 2.40 2yu6A17 ASP 79 HB3 -0.24 0.01 -0.01 -0.04 2.70 2.41 2yu6A17 TRP 80 H 0.04 0.24 0.21 -0.55 7.97 7.92 2yu6A17 TRP 80 HA -0.04 0.04 0.40 -0.75 4.62 4.26 2yu6A17 TRP 80 HB2 -0.05 0.15 -0.30 -0.04 3.23 2.99 2yu6A17 TRP 80 HB3 -0.08 -0.13 -0.08 -0.04 3.23 2.90 2yu6A17 TRP 80 HD1 -0.06 0.07 -0.39 -0.04 7.22 6.79 2yu6A17 TRP 80 HE1 -0.09 -0.09 -0.23 -0.04 10.20 9.74 2yu6A17 TRP 80 HE3 -0.09 -0.25 0.14 -0.04 7.59 7.36 2yu6A17 TRP 80 HZ2 -0.13 -0.04 -0.29 -0.04 7.44 6.94 2yu6A17 TRP 80 HZ3 -0.00 0.28 0.10 -0.04 7.13 7.47 2yu6A17 TRP 80 HH2 0.06 0.12 -0.05 -0.04 7.19 7.27 2yu6A17 GLY 81 H 0.41 0.15 0.14 -0.55 8.43 8.58 2yu6A17 GLY 81 HA2 0.11 0.19 0.73 -0.51 4.01 4.53 2yu6A17 GLY 81 HA3 0.13 -0.07 0.33 -0.51 4.01 3.90 2yu6A17 SER 82 H 0.03 0.09 0.02 -0.55 8.46 8.05 2yu6A17 SER 82 HA 0.01 0.18 0.94 -0.75 4.49 4.87 2yu6A17 SER 82 HB2 -0.10 0.01 0.09 -0.04 3.95 3.90 2yu6A17 SER 82 HB3 -0.07 0.02 -0.01 -0.04 3.93 3.84 2yu6A17 ALA 83 H 0.00 0.20 0.05 -0.55 8.40 8.10 2yu6A17 ALA 83 HA 0.00 0.12 0.30 -0.75 4.34 4.01 2yu6A17 ALA 83 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2yu6A17 GLY 84 H -0.05 -0.03 -0.34 -0.55 8.43 7.46 2yu6A17 GLY 84 HA2 -0.05 0.08 0.37 -0.51 4.01 3.90 2yu6A17 GLY 84 HA3 -0.06 -0.04 0.31 -0.51 4.01 3.71 2yu6A17 LEU 85 H -0.09 0.51 0.48 -0.55 8.37 8.72 2yu6A17 LEU 85 HA -0.18 0.13 0.63 -0.75 4.35 4.18 2yu6A17 LEU 85 HB2 -0.23 0.04 -0.09 -0.04 1.64 1.31 2yu6A17 LEU 85 HB3 -0.34 -0.13 -0.05 -0.04 1.64 1.08 2yu6A17 LEU 85 HG -0.30 0.02 -0.84 -0.04 1.64 0.48 2yu6A17 LEU 85 HD13 -0.87 -0.07 -0.10 -0.04 0.93 -0.15 2yu6A17 LEU 85 HD23 -0.57 -0.02 -0.11 -0.04 0.89 0.14 2yu6A17 GLY 86 H -0.14 0.23 -0.10 -0.55 8.43 7.87 2yu6A17 GLY 86 HA2 -0.04 0.01 0.45 -0.51 4.01 3.92 2yu6A17 GLY 86 HA3 -0.04 0.04 0.38 -0.51 4.01 3.88 2yu6A17 GLY 87 H -0.01 0.10 0.05 -0.55 8.43 8.02 2yu6A17 GLY 87 HA2 0.04 0.15 0.43 -0.51 4.01 4.12 2yu6A17 GLY 87 HA3 0.03 0.10 0.68 -0.51 4.01 4.31 2yu6A17 VAL 88 H 0.07 0.52 0.34 -0.55 8.24 8.62 2yu6A17 VAL 88 HA 0.07 0.15 0.85 -0.75 4.13 4.44 2yu6A17 VAL 88 HB 0.11 0.14 -0.29 -0.04 2.12 2.04 2yu6A17 VAL 88 HG13 0.16 -0.01 -0.32 -0.04 0.97 0.76 2yu6A17 VAL 88 HG23 0.13 -0.06 -0.17 -0.04 0.95 0.81 2yu6A17 PHE 89 H -0.11 0.54 0.28 -0.55 8.34 8.49 2yu6A17 PHE 89 HA 0.04 0.17 0.85 -0.75 4.62 4.93 2yu6A17 PHE 89 HB2 -0.03 0.25 -0.15 -0.04 3.15 3.18 2yu6A17 PHE 89 HB3 0.01 -0.12 -0.41 -0.04 3.06 2.50 2yu6A17 PHE 89 HD2 0.02 0.15 -0.03 -0.04 7.28 7.38 2yu6A17 PHE 89 HE2 0.17 -0.11 -0.09 -0.04 7.38 7.31 2yu6A17 PHE 89 HZ 0.41 -0.07 -0.12 -0.04 7.32 7.49 2yu6A17 LYS 90 H 0.14 0.12 0.13 -0.55 8.42 8.25 2yu6A17 LYS 90 HA 0.01 0.24 0.76 -0.75 4.32 4.58 2yu6A17 LYS 90 HB2 0.05 -0.10 0.14 -0.04 1.87 1.91 2yu6A17 LYS 90 HB3 0.03 0.03 0.05 -0.04 1.79 1.86 2yu6A17 LYS 90 HG2 0.04 0.30 0.12 -0.04 1.46 1.87 2yu6A17 LYS 90 HG3 0.04 -0.10 -0.02 -0.04 1.46 1.34 2yu6A17 LYS 90 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 2yu6A17 LYS 90 HD3 0.03 0.03 0.01 -0.04 1.68 1.72 2yu6A17 LYS 90 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.96 2yu6A17 LYS 90 HE3 0.05 -0.05 0.01 -0.04 2.99 2.95 2yu6A17 VAL 91 H -0.00 0.58 0.16 -0.55 8.24 8.44 2yu6A17 VAL 91 HA -0.01 -0.02 0.66 -0.75 4.13 4.01 2yu6A17 VAL 91 HB -0.37 -0.00 -0.28 -0.04 2.12 1.42 2yu6A17 VAL 91 HG13 0.09 0.06 -0.23 -0.04 0.97 0.84 2yu6A17 VAL 91 HG23 -0.19 0.01 -0.34 -0.04 0.95 0.39 2yu6A17 GLU 92 H -0.12 0.53 -0.00 -0.55 8.60 8.46 2yu6A17 GLU 92 HA -0.03 0.18 0.89 -0.75 4.29 4.58 2yu6A17 GLU 92 HB2 -0.01 0.03 0.03 -0.04 2.09 2.10 2yu6A17 GLU 92 HB3 -0.05 -0.12 0.16 -0.04 1.99 1.94 2yu6A17 GLU 92 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 2yu6A17 GLU 92 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.22 2yu6A17 TRP 93 H 0.13 0.25 0.13 -0.55 7.97 7.93 2yu6A17 TRP 93 HA -0.27 0.13 0.74 -0.75 4.62 4.47 2yu6A17 TRP 93 HB2 -0.13 0.04 0.12 -0.04 3.23 3.22 2yu6A17 TRP 93 HB3 -0.19 -0.01 -0.14 -0.04 3.23 2.86 2yu6A17 TRP 93 HD1 -0.12 0.11 -0.03 -0.04 7.22 7.14 2yu6A17 TRP 93 HE1 -0.20 0.08 -0.44 -0.04 10.20 9.60 2yu6A17 TRP 93 HE3 -0.26 0.06 -0.12 -0.04 7.59 7.23 2yu6A17 TRP 93 HZ2 -0.64 -0.03 -0.15 -0.04 7.44 6.57 2yu6A17 TRP 93 HZ3 -0.14 0.05 -0.34 -0.04 7.13 6.67 2yu6A17 TRP 93 HH2 -0.46 -0.08 -0.19 -0.04 7.19 6.42 2yu6A17 ILE 94 H -0.46 0.29 0.28 -0.55 8.25 7.82 2yu6A17 ILE 94 HA -0.09 0.17 0.72 -0.75 4.18 4.22 2yu6A17 ILE 94 HB -0.92 -0.05 0.13 -0.04 1.89 1.01 2yu6A17 ILE 94 HG12 0.05 -0.02 -0.02 -0.04 1.49 1.46 2yu6A17 ILE 94 HG13 -0.11 0.05 -0.14 -0.04 1.21 0.98 2yu6A17 ILE 94 HG23 0.05 -0.00 -0.08 -0.04 0.93 0.85 2yu6A17 ILE 94 HD13 -0.74 0.02 0.06 -0.04 0.88 0.17 2yu6A17 ARG 95 H -0.43 0.18 0.19 -0.55 8.46 7.85 2yu6A17 ARG 95 HA -0.03 0.19 0.91 -0.75 4.34 4.67 2yu6A17 ARG 95 HB2 -0.50 -0.04 0.15 -0.04 1.90 1.47 2yu6A17 ARG 95 HB3 0.03 -0.02 0.05 -0.04 1.80 1.81 2yu6A17 ARG 95 HG2 -0.05 -0.11 -0.47 -0.04 1.67 1.00 2yu6A17 ARG 95 HG3 0.07 -0.02 -0.10 -0.04 1.67 1.58 2yu6A17 ARG 95 HD2 0.14 0.00 -0.07 -0.04 3.22 3.25 2yu6A17 ARG 95 HD3 0.05 0.06 0.07 -0.04 3.22 3.36 2yu6A17 LYS 96 H 0.01 0.19 0.06 -0.55 8.42 8.13 2yu6A17 LYS 96 HA -0.01 0.33 0.91 -0.75 4.32 4.80 2yu6A17 LYS 96 HB2 -0.08 -0.02 0.08 -0.04 1.87 1.81 2yu6A17 LYS 96 HB3 -0.16 -0.01 0.20 -0.04 1.79 1.78 2yu6A17 LYS 96 HG2 -0.58 0.04 -0.04 -0.04 1.46 0.83 2yu6A17 LYS 96 HG3 -0.12 -0.06 -0.28 -0.04 1.46 0.97 2yu6A17 LYS 96 HD2 -0.16 0.01 -0.04 -0.04 1.69 1.46 2yu6A17 LYS 96 HD3 -0.31 -0.04 -0.01 -0.04 1.68 1.28 2yu6A17 LYS 96 HE2 -0.88 -0.03 -0.03 -0.04 2.99 2.01 2yu6A17 LYS 96 HE3 -0.23 0.02 -0.06 -0.04 2.99 2.67 2yu6A17 GLU 97 H 0.23 -0.01 -0.35 -0.55 8.60 7.92 2yu6A17 GLU 97 HA 0.11 0.14 0.65 -0.75 4.29 4.44 2yu6A17 GLU 97 HB2 0.25 -0.05 0.04 -0.04 2.09 2.29 2yu6A17 GLU 97 HB3 0.44 0.02 -0.10 -0.04 1.99 2.31 2yu6A17 GLU 97 HG2 0.10 0.05 0.03 -0.04 2.34 2.47 2yu6A17 GLU 97 HG3 0.05 -0.01 0.09 -0.04 2.34 2.44 2yu6A17 SER 98 H 0.06 0.15 0.11 -0.55 8.46 8.23 2yu6A17 SER 98 HA 0.16 0.28 0.81 -0.75 4.49 4.98 2yu6A17 SER 98 HB2 -0.01 0.03 -0.08 -0.04 3.95 3.85 2yu6A17 SER 98 HB3 -0.03 0.00 0.11 -0.04 3.93 3.97 2yu6A17 LEU 99 H -0.02 0.27 0.12 -0.55 8.37 8.19 2yu6A17 LEU 99 HA -0.53 0.28 0.95 -0.75 4.35 4.29 2yu6A17 LEU 99 HB2 -1.50 0.03 -0.10 -0.04 1.64 0.04 2yu6A17 LEU 99 HB3 -1.07 -0.03 0.11 -0.04 1.64 0.61 2yu6A17 LEU 99 HG -0.49 0.06 -0.37 -0.04 1.64 0.79 2yu6A17 LEU 99 HD13 -0.93 0.01 -0.11 -0.04 0.93 -0.14 2yu6A17 LEU 99 HD23 -0.88 -0.02 -0.10 -0.04 0.89 -0.15 2yu6A17 PRO 100 HA -1.30 0.22 0.60 -0.51 4.44 3.44 2yu6A17 PRO 100 HB2 -0.20 -0.10 0.05 -0.04 2.28 2.00 2yu6A17 PRO 100 HB3 -0.57 0.07 0.10 -0.04 2.02 1.58 2yu6A17 PRO 100 HG2 -0.28 -0.05 0.12 -0.04 2.03 1.78 2yu6A17 PRO 100 HG3 -0.18 0.11 0.08 -0.04 2.03 2.00 2yu6A17 PRO 100 HD2 -0.93 0.12 0.24 -0.04 3.68 3.07 2yu6A17 PRO 100 HD3 -0.28 0.26 0.15 -0.04 3.65 3.73 2yu6A17 PHE 101 H -0.54 0.87 0.38 -0.55 8.34 8.50 2yu6A17 PHE 101 HA 0.04 0.04 0.27 -0.75 4.62 4.21 2yu6A17 PHE 101 HB2 -0.13 0.01 0.13 -0.04 3.15 3.12 2yu6A17 PHE 101 HB3 -0.10 -0.00 -0.07 -0.04 3.06 2.85 2yu6A17 PHE 101 HD2 -0.04 -0.05 -0.00 -0.04 7.28 7.15 2yu6A17 PHE 101 HE2 -0.76 0.08 -0.05 -0.04 7.38 6.61 2yu6A17 PHE 101 HZ -0.37 0.07 -0.04 -0.04 7.32 6.93 2yu6A17 GLN 102 H 0.08 0.10 -0.37 -0.55 8.47 7.72 2yu6A17 GLN 102 HA 0.22 0.05 0.30 -0.75 4.36 4.18 2yu6A17 GLN 102 HB2 0.12 0.00 0.07 -0.04 2.15 2.31 2yu6A17 GLN 102 HB3 0.20 -0.00 -0.00 -0.04 2.02 2.18 2yu6A17 GLN 102 HG2 0.09 0.04 -0.20 -0.04 2.40 2.28 2yu6A17 GLN 102 HG3 0.11 -0.00 0.02 -0.04 2.39 2.48 2yu6A17 GLN 102 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.90 2yu6A17 GLN 102 HE22 0.03 0.00 -0.01 -0.04 7.69 7.67 2yu6A17 PHE 103 H 0.39 0.57 -0.42 -0.55 8.34 8.33 2yu6A17 PHE 103 HA 0.05 0.06 0.46 -0.75 4.62 4.43 2yu6A17 PHE 103 HB2 -0.08 0.17 0.06 -0.04 3.15 3.25 2yu6A17 PHE 103 HB3 -0.04 -0.02 -0.05 -0.04 3.06 2.92 2yu6A17 PHE 103 HD2 -0.06 -0.06 -0.03 -0.04 7.28 7.08 2yu6A17 PHE 103 HE2 -0.04 0.01 -0.06 -0.04 7.38 7.24 2yu6A17 PHE 103 HZ -0.04 0.04 -0.04 -0.04 7.32 7.24 2yu6A17 ALA 104 H 0.27 0.34 -0.07 -0.55 8.40 8.39 2yu6A17 ALA 104 HA 0.04 0.11 0.73 -0.75 4.34 4.48 2yu6A17 ALA 104 HB3 0.18 -0.02 0.09 -0.04 1.41 1.61 2yu6A17 HIS 105 H 0.28 0.35 -0.70 -0.55 8.41 7.80 2yu6A17 HIS 105 HA 0.04 0.00 0.37 -0.75 4.63 4.29 2yu6A17 HIS 105 HB2 0.09 -0.05 0.08 -0.04 3.26 3.33 2yu6A17 HIS 105 HB3 0.07 0.07 0.01 -0.04 3.20 3.30 2yu6A17 HIS 105 HD2 0.03 -0.04 0.00 -0.04 6.97 6.93 2yu6A17 HIS 105 HE1 -0.00 -0.01 0.03 -0.04 7.75 7.72 2yu6A17 HIS 106 H 0.25 0.11 -0.48 -0.55 8.41 7.73 2yu6A17 HIS 106 HA 0.02 0.16 0.70 -0.75 4.63 4.75 2yu6A17 HIS 106 HB2 -0.02 -0.02 0.06 -0.04 3.26 3.23 2yu6A17 HIS 106 HB3 -0.02 0.01 0.01 -0.04 3.20 3.15 2yu6A17 HIS 106 HD2 -0.02 -0.05 -0.14 -0.04 6.97 6.72 2yu6A17 HIS 106 HE1 0.01 0.04 0.06 -0.04 7.75 7.82 2yu6A17 LEU 107 H -0.38 0.08 -0.25 -0.55 8.37 7.26 2yu6A17 LEU 107 HA -0.26 0.08 0.61 -0.75 4.35 4.02 2yu6A17 LEU 107 HB2 -0.19 0.03 0.12 -0.04 1.64 1.56 2yu6A17 LEU 107 HB3 -0.21 -0.00 0.06 -0.04 1.64 1.45 2yu6A17 LEU 107 HG -1.00 -0.04 0.05 -0.04 1.64 0.62 2yu6A17 LEU 107 HD13 -0.11 0.05 -0.08 -0.04 0.93 0.75 2yu6A17 LEU 107 HD23 -0.33 0.01 -0.10 -0.04 0.89 0.43 2yu6A17 LEU 108 H -0.10 0.18 0.18 -0.55 8.37 8.08 2yu6A17 LEU 108 HA -0.04 -0.01 0.62 -0.75 4.35 4.16 2yu6A17 LEU 108 HB2 -0.02 -0.05 -0.21 -0.04 1.64 1.32 2yu6A17 LEU 108 HB3 -0.01 0.09 -0.39 -0.04 1.64 1.28 2yu6A17 LEU 108 HG -0.02 0.01 -0.86 -0.04 1.64 0.73 2yu6A17 LEU 108 HD13 0.01 0.02 -0.11 -0.04 0.93 0.80 2yu6A17 LEU 108 HD23 0.01 0.05 -0.13 -0.04 0.89 0.79 2yu6A17 ASN 109 H -0.01 0.76 -0.23 -0.55 8.53 8.50 2yu6A17 ASN 109 HA -0.09 0.13 0.97 -0.75 4.76 5.02 2yu6A17 ASN 109 HB2 -0.05 0.02 -0.11 -0.04 2.88 2.70 2yu6A17 ASN 109 HB3 0.01 0.26 0.15 -0.04 2.79 3.18 2yu6A17 ASN 109 HD21 -0.24 0.03 0.14 -0.04 7.03 6.91 2yu6A17 ASN 109 HD22 -0.28 0.05 0.08 -0.04 7.74 7.55 2yu6A17 PRO 110 HA 0.09 0.07 0.39 -0.51 4.44 4.48 2yu6A17 PRO 110 HB2 0.19 0.06 0.07 -0.04 2.28 2.56 2yu6A17 PRO 110 HB3 0.07 0.08 0.07 -0.04 2.02 2.20 2yu6A17 PRO 110 HG2 0.15 0.01 -0.01 -0.04 2.03 2.14 2yu6A17 PRO 110 HG3 0.03 0.07 0.03 -0.04 2.03 2.12 2yu6A17 PRO 110 HD2 -0.12 0.02 0.25 -0.04 3.68 3.79 2yu6A17 PRO 110 HD3 -0.03 0.26 -0.06 -0.04 3.65 3.77 2yu6A17 TRP 111 H 0.25 -0.01 -0.82 -0.55 7.97 6.84 2yu6A17 TRP 111 HA -0.01 0.21 0.76 -0.75 4.62 4.83 2yu6A17 TRP 111 HB2 -0.02 -0.02 0.01 -0.04 3.23 3.16 2yu6A17 TRP 111 HB3 -0.00 0.07 -0.01 -0.04 3.23 3.25 2yu6A17 TRP 111 HD1 -0.02 -0.07 -0.49 -0.04 7.22 6.60 2yu6A17 TRP 111 HE1 -0.02 0.02 -0.04 -0.04 10.20 10.11 2yu6A17 TRP 111 HE3 0.00 0.07 -0.14 -0.04 7.59 7.48 2yu6A17 TRP 111 HZ2 -0.02 0.01 -0.01 -0.04 7.44 7.38 2yu6A17 TRP 111 HZ3 0.01 0.01 -0.08 -0.04 7.13 7.03 2yu6A17 TRP 111 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.15 2yu6A17 ASN 112 H 0.16 0.22 -0.14 -0.55 8.53 8.23 2yu6A17 ASN 112 HA 0.09 0.22 0.93 -0.75 4.76 5.24 2yu6A17 ASN 112 HB2 0.11 -0.01 0.01 -0.04 2.88 2.95 2yu6A17 ASN 112 HB3 0.07 0.09 0.24 -0.04 2.79 3.14 2yu6A17 ASN 112 HD21 0.03 0.06 0.13 -0.04 7.03 7.20 2yu6A17 ASN 112 HD22 0.03 -0.05 0.02 -0.04 7.74 7.71 2yu6A17 ASP 113 H 0.05 0.25 -0.22 -0.55 8.40 7.94 2yu6A17 ASP 113 HA 0.03 0.04 0.25 -0.75 4.63 4.20 2yu6A17 ASP 113 HB2 0.02 0.19 0.02 -0.04 2.71 2.90 2yu6A17 ASP 113 HB3 0.02 0.00 0.15 -0.04 2.70 2.83 2yu6A17 ASN 114 H 0.06 0.01 -0.29 -0.55 8.53 7.76 2yu6A17 ASN 114 HA 0.04 -0.07 -0.13 -0.75 4.76 3.85 2yu6A17 ASN 114 HB2 0.02 -0.00 0.10 -0.04 2.88 2.96 2yu6A17 ASN 114 HB3 0.03 -0.04 -0.03 -0.04 2.79 2.71 2yu6A17 ASN 114 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.92 2yu6A17 ASN 114 HD22 0.01 -0.06 -0.11 -0.04 7.74 7.55 2yu6A17 LYS 115 H 0.03 0.28 -0.63 -0.55 8.42 7.54 2yu6A17 LYS 115 HA 0.00 0.05 0.64 -0.75 4.32 4.26 2yu6A17 LYS 115 HB2 0.02 0.20 0.20 -0.04 1.87 2.25 2yu6A17 LYS 115 HB3 -0.00 -0.02 0.07 -0.04 1.79 1.80 2yu6A17 LYS 115 HG2 0.01 0.18 0.05 -0.04 1.46 1.67 2yu6A17 LYS 115 HG3 0.01 -0.07 0.06 -0.04 1.46 1.42 2yu6A17 LYS 115 HD2 -0.01 -0.06 0.05 -0.04 1.69 1.63 2yu6A17 LYS 115 HD3 -0.00 -0.05 0.11 -0.04 1.68 1.69 2yu6A17 LYS 115 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 2yu6A17 LYS 115 HE3 -0.00 -0.07 0.02 -0.04 2.99 2.90 2yu6A17 LYS 116 H -0.02 0.11 0.17 -0.55 8.42 8.12 2yu6A17 LYS 116 HA -0.02 0.14 0.44 -0.75 4.32 4.12 2yu6A17 LYS 116 HB2 -0.04 0.13 0.14 -0.04 1.87 2.07 2yu6A17 LYS 116 HB3 -0.08 -0.06 0.07 -0.04 1.79 1.69 2yu6A17 LYS 116 HG2 -0.11 -0.33 -0.23 -0.04 1.46 0.75 2yu6A17 LYS 116 HG3 -0.04 0.21 0.14 -0.04 1.46 1.73 2yu6A17 LYS 116 HD2 -0.28 -0.06 -0.06 -0.04 1.69 1.26 2yu6A17 LYS 116 HD3 -0.19 0.01 -0.08 -0.04 1.68 1.39 2yu6A17 LYS 116 HE2 -0.12 -0.04 0.03 -0.04 2.99 2.82 2yu6A17 LYS 116 HE3 -0.45 -0.04 0.00 -0.04 2.99 2.46 2yu6A17 VAL 117 H -0.02 0.40 0.04 -0.55 8.24 8.11 2yu6A17 VAL 117 HA -0.00 0.09 0.24 -0.75 4.13 3.70 2yu6A17 VAL 117 HB 0.10 -0.03 -0.01 -0.04 2.12 2.13 2yu6A17 VAL 117 HG13 -0.01 -0.00 -0.19 -0.04 0.97 0.73 2yu6A17 VAL 117 HG23 -0.07 0.08 -0.30 -0.04 0.95 0.61 2yu6A17 GLN 118 H 0.03 0.12 -0.13 -0.55 8.47 7.96 2yu6A17 GLN 118 HA 0.19 0.06 0.22 -0.75 4.36 4.09 2yu6A17 GLN 118 HB2 -1.26 0.04 -0.01 -0.04 2.15 0.88 2yu6A17 GLN 118 HB3 -0.48 -0.01 0.02 -0.04 2.02 1.51 2yu6A17 GLN 118 HG2 -0.70 0.00 -0.11 -0.04 2.40 1.56 2yu6A17 GLN 118 HG3 -0.29 -0.11 -0.21 -0.04 2.39 1.74 2yu6A17 GLN 118 HE21 -0.35 -0.00 -0.11 -0.04 6.97 6.47 2yu6A17 GLN 118 HE22 -0.23 -0.01 -0.12 -0.04 7.69 7.28 2yu6A17 ILE 119 H -0.08 0.02 -0.91 -0.55 8.25 6.72 2yu6A17 ILE 119 HA -0.06 0.01 0.36 -0.75 4.18 3.73 2yu6A17 ILE 119 HB -0.03 0.23 0.03 -0.04 1.89 2.07 2yu6A17 ILE 119 HG12 -0.10 0.00 -0.07 -0.04 1.49 1.28 2yu6A17 ILE 119 HG13 -0.13 -0.11 -0.11 -0.04 1.21 0.83 2yu6A17 ILE 119 HG23 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2yu6A17 ILE 119 HD13 -0.05 -0.01 0.03 -0.04 0.88 0.81 2yu6A17 SER 120 H 0.02 0.63 0.09 -0.55 8.46 8.65 2yu6A17 SER 120 HA 0.04 0.04 0.74 -0.75 4.49 4.55 2yu6A17 SER 120 HB2 0.08 0.12 -0.10 -0.04 3.95 4.01 2yu6A17 SER 120 HB3 0.07 -0.04 -0.07 -0.04 3.93 3.86 2yu6A17 ARG 121 H 0.05 0.11 0.05 -0.55 8.46 8.12 2yu6A17 ARG 121 HA 0.05 0.06 0.48 -0.75 4.34 4.18 2yu6A17 ARG 121 HB2 0.04 0.05 -0.03 -0.04 1.90 1.92 2yu6A17 ARG 121 HB3 0.04 -0.03 0.07 -0.04 1.80 1.85 2yu6A17 ARG 121 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.63 2yu6A17 ARG 121 HG3 0.03 0.03 -0.00 -0.04 1.67 1.68 2yu6A17 ARG 121 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 2yu6A17 ARG 121 HD3 0.03 0.01 -0.05 -0.04 3.22 3.17 2yu6A17 ASP 122 H 0.07 0.06 0.16 -0.55 8.40 8.14 2yu6A17 ASP 122 HA 0.09 -0.01 0.57 -0.75 4.63 4.53 2yu6A17 ASP 122 HB2 0.11 0.01 0.14 -0.04 2.71 2.93 2yu6A17 ASP 122 HB3 0.11 0.00 0.23 -0.04 2.70 3.00 2yu6A17 GLY 123 H 0.06 0.35 0.36 -0.55 8.43 8.66 2yu6A17 GLY 123 HA2 0.01 -0.03 0.30 -0.51 4.01 3.78 2yu6A17 GLY 123 HA3 0.02 0.05 0.65 -0.51 4.01 4.22 2yu6A17 GLN 124 H 0.09 0.26 0.18 -0.55 8.47 8.46 2yu6A17 GLN 124 HA 0.10 0.14 0.91 -0.75 4.36 4.76 2yu6A17 GLN 124 HB2 0.07 0.23 -0.03 -0.04 2.15 2.39 2yu6A17 GLN 124 HB3 0.09 -0.07 0.05 -0.04 2.02 2.05 2yu6A17 GLN 124 HG2 0.07 0.02 0.01 -0.04 2.40 2.46 2yu6A17 GLN 124 HG3 0.10 0.08 -0.08 -0.04 2.39 2.45 2yu6A17 GLN 124 HE21 0.11 -0.00 0.06 -0.04 6.97 7.10 2yu6A17 GLN 124 HE22 0.07 -0.01 0.04 -0.04 7.69 7.74 2yu6A17 GLU 125 H 0.17 0.17 0.13 -0.55 8.60 8.53 2yu6A17 GLU 125 HA 0.34 0.08 0.54 -0.75 4.29 4.49 2yu6A17 GLU 125 HB2 0.25 0.00 0.14 -0.04 2.09 2.45 2yu6A17 GLU 125 HB3 0.36 -0.02 0.08 -0.04 1.99 2.37 2yu6A17 GLU 125 HG2 0.38 0.03 -0.07 -0.04 2.34 2.63 2yu6A17 GLU 125 HG3 0.37 0.03 0.08 -0.04 2.34 2.77 2yu6A17 LEU 126 H -0.12 0.46 0.31 -0.55 8.37 8.47 2yu6A17 LEU 126 HA -0.18 0.14 0.82 -0.75 4.35 4.38 2yu6A17 LEU 126 HB2 -0.06 0.04 -0.15 -0.04 1.64 1.42 2yu6A17 LEU 126 HB3 -0.15 -0.05 -0.23 -0.04 1.64 1.17 2yu6A17 LEU 126 HG -0.32 0.01 -0.07 -0.04 1.64 1.22 2yu6A17 LEU 126 HD13 -0.12 0.01 -0.07 -0.04 0.93 0.71 2yu6A17 LEU 126 HD23 -0.12 -0.01 -0.16 -0.04 0.89 0.56 2yu6A17 GLU 127 H -0.53 0.12 0.14 -0.55 8.60 7.78 2yu6A17 GLU 127 HA -1.26 0.27 0.61 -0.75 4.29 3.16 2yu6A17 GLU 127 HB2 -1.23 0.05 0.14 -0.04 2.09 1.02 2yu6A17 GLU 127 HB3 -0.57 -0.21 0.18 -0.04 1.99 1.35 2yu6A17 GLU 127 HG2 -0.45 -0.17 0.06 -0.04 2.34 1.74 2yu6A17 GLU 127 HG3 -1.20 0.14 0.08 -0.04 2.34 1.31 2yu6A17 PRO 128 HA -0.70 0.10 0.34 -0.51 4.44 3.68 2yu6A17 PRO 128 HB2 -0.05 0.05 0.07 -0.04 2.28 2.31 2yu6A17 PRO 128 HB3 0.03 0.17 0.14 -0.04 2.02 2.32 2yu6A17 PRO 128 HG2 -0.11 0.02 0.01 -0.04 2.03 1.91 2yu6A17 PRO 128 HG3 -0.05 0.12 0.07 -0.04 2.03 2.12 2yu6A17 PRO 128 HD2 -0.52 0.05 0.24 -0.04 3.68 3.42 2yu6A17 PRO 128 HD3 -0.41 0.27 0.26 -0.04 3.65 3.72 2yu6A17 GLN 129 H -0.38 -0.03 -0.66 -0.55 8.47 6.86 2yu6A17 GLN 129 HA -0.17 0.25 0.76 -0.75 4.36 4.44 2yu6A17 GLN 129 HB2 -0.19 -0.07 0.08 -0.04 2.15 1.94 2yu6A17 GLN 129 HB3 -0.12 0.07 -0.04 -0.04 2.02 1.89 2yu6A17 GLN 129 HG2 -0.08 0.01 -0.10 -0.04 2.40 2.18 2yu6A17 GLN 129 HG3 -0.05 0.03 -0.01 -0.04 2.39 2.32 2yu6A17 GLN 129 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.84 2yu6A17 GLN 129 HE22 -0.03 0.03 -0.00 -0.04 7.69 7.64 2yu6A17 VAL 130 H -0.33 0.06 0.02 -0.55 8.24 7.44 2yu6A17 VAL 130 HA -0.19 0.18 0.68 -0.75 4.13 4.05 2yu6A17 VAL 130 HB -0.18 -0.01 0.12 -0.04 2.12 2.01 2yu6A17 VAL 130 HG13 -0.15 -0.04 0.10 -0.04 0.97 0.84 2yu6A17 VAL 130 HG23 -0.27 -0.00 0.01 -0.04 0.95 0.64 2yu6A17 GLY 131 H -0.54 0.36 -0.08 -0.55 8.43 7.63 2yu6A17 GLY 131 HA2 -0.34 0.11 0.43 -0.51 4.01 3.70 2yu6A17 GLY 131 HA3 -0.89 0.12 0.18 -0.51 4.01 2.91 2yu6A17 GLU 132 H -0.54 0.14 -0.52 -0.55 8.60 7.13 2yu6A17 GLU 132 HA -0.14 0.11 0.49 -0.75 4.29 4.01 2yu6A17 GLU 132 HB2 -0.05 -0.01 0.03 -0.04 2.09 2.03 2yu6A17 GLU 132 HB3 -0.17 0.16 0.07 -0.04 1.99 2.01 2yu6A17 GLU 132 HG2 -0.20 0.09 0.01 -0.04 2.34 2.20 2yu6A17 GLU 132 HG3 -0.11 -0.00 -0.15 -0.04 2.34 2.04 2yu6A17 GLN 133 H -0.18 0.25 -0.24 -0.55 8.47 7.76 2yu6A17 GLN 133 HA -0.04 0.09 0.42 -0.75 4.36 4.08 2yu6A17 GLN 133 HB2 0.01 0.01 0.07 -0.04 2.15 2.21 2yu6A17 GLN 133 HB3 -0.05 0.04 0.08 -0.04 2.02 2.05 2yu6A17 GLN 133 HG2 -0.14 -0.03 0.13 -0.04 2.40 2.31 2yu6A17 GLN 133 HG3 -0.10 0.04 -0.16 -0.04 2.39 2.13 2yu6A17 GLN 133 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.89 2yu6A17 GLN 133 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.64 2yu6A17 LEU 134 H -0.16 0.06 -0.93 -0.55 8.37 6.80 2yu6A17 LEU 134 HA -0.03 0.12 0.50 -0.75 4.35 4.18 2yu6A17 LEU 134 HB2 -0.14 0.09 0.05 -0.04 1.64 1.59 2yu6A17 LEU 134 HB3 -0.17 0.08 0.05 -0.04 1.64 1.55 2yu6A17 LEU 134 HG -0.02 -0.01 -0.37 -0.04 1.64 1.19 2yu6A17 LEU 134 HD13 -0.22 -0.01 -0.03 -0.04 0.93 0.63 2yu6A17 LEU 134 HD23 -0.25 -0.01 -0.12 -0.04 0.89 0.48 2yu6A17 LEU 135 H -0.14 0.28 -0.26 -0.55 8.37 7.70 2yu6A17 LEU 135 HA 0.13 0.08 0.47 -0.75 4.35 4.27 2yu6A17 LEU 135 HB2 -0.39 0.08 0.13 -0.04 1.64 1.42 2yu6A17 LEU 135 HB3 -0.84 -0.03 -0.01 -0.04 1.64 0.72 2yu6A17 LEU 135 HG -0.39 0.34 0.12 -0.04 1.64 1.68 2yu6A17 LEU 135 HD13 -1.51 -0.02 -0.04 -0.04 0.93 -0.69 2yu6A17 LEU 135 HD23 -0.81 -0.03 -0.11 -0.04 0.89 -0.10 2yu6A17 GLN 136 H -0.04 0.39 -0.07 -0.55 8.47 8.19 2yu6A17 GLN 136 HA 0.07 0.02 0.27 -0.75 4.36 3.96 2yu6A17 GLN 136 HB2 0.04 0.01 0.01 -0.04 2.15 2.16 2yu6A17 GLN 136 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2yu6A17 GLN 136 HG2 0.00 -0.09 -0.04 -0.04 2.40 2.23 2yu6A17 GLN 136 HG3 0.06 0.09 -0.23 -0.04 2.39 2.27 2yu6A17 GLN 136 HE21 0.04 0.04 -0.07 -0.04 6.97 6.94 2yu6A17 GLN 136 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 2yu6A17 LEU 137 H 0.15 0.12 -1.25 -0.55 8.37 6.84 2yu6A17 LEU 137 HA 0.14 0.03 0.28 -0.75 4.35 4.05 2yu6A17 LEU 137 HB2 0.06 0.30 0.04 -0.04 1.64 2.00 2yu6A17 LEU 137 HB3 0.02 -0.08 -0.09 -0.04 1.64 1.45 2yu6A17 LEU 137 HG 0.11 0.17 0.02 -0.04 1.64 1.90 2yu6A17 LEU 137 HD13 0.07 -0.03 -0.14 -0.04 0.93 0.79 2yu6A17 LEU 137 HD23 0.23 0.01 -0.03 -0.04 0.89 1.06 2yu6A17 TRP 138 H 0.56 0.59 -0.09 -0.55 7.97 8.49 2yu6A17 TRP 138 HA 0.02 -0.01 0.30 -0.75 4.62 4.18 2yu6A17 TRP 138 HB2 0.08 0.17 0.09 -0.04 3.23 3.53 2yu6A17 TRP 138 HB3 0.08 -0.03 -0.08 -0.04 3.23 3.17 2yu6A17 TRP 138 HD1 0.06 -0.08 -0.08 -0.04 7.22 7.08 2yu6A17 TRP 138 HE1 0.11 0.38 -0.21 -0.04 10.20 10.43 2yu6A17 TRP 138 HE3 -0.04 0.27 0.24 -0.04 7.59 8.03 2yu6A17 TRP 138 HZ2 0.23 0.25 0.02 -0.04 7.44 7.90 2yu6A17 TRP 138 HZ3 -0.24 0.06 -0.14 -0.04 7.13 6.77 2yu6A17 TRP 138 HH2 -0.23 -0.03 -0.08 -0.04 7.19 6.80 2yu6A17 GLU 139 H 0.25 0.32 -0.51 -0.55 8.60 8.11 2yu6A17 GLU 139 HA 0.15 -0.00 0.34 -0.75 4.29 4.02 2yu6A17 GLU 139 HB2 0.10 0.22 0.08 -0.04 2.09 2.45 2yu6A17 GLU 139 HB3 0.09 -0.05 0.04 -0.04 1.99 2.03 2yu6A17 GLU 139 HG2 0.12 -0.04 -0.02 -0.04 2.34 2.36 2yu6A17 GLU 139 HG3 0.13 -0.02 0.04 -0.04 2.34 2.46 2yu6A17 ARG 140 H 0.13 0.53 -0.30 -0.55 8.46 8.27 2yu6A17 ARG 140 HA 0.09 0.02 0.44 -0.75 4.34 4.14 2yu6A17 ARG 140 HB2 0.24 0.16 0.12 -0.04 1.90 2.39 2yu6A17 ARG 140 HB3 0.16 -0.07 0.05 -0.04 1.80 1.90 2yu6A17 ARG 140 HG2 0.06 -0.04 0.00 -0.04 1.67 1.65 2yu6A17 ARG 140 HG3 0.11 0.06 0.06 -0.04 1.67 1.85 2yu6A17 ARG 140 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 2yu6A17 ARG 140 HD3 0.06 -0.01 0.02 -0.04 3.22 3.25 2yu6A17 LEU 141 H 0.07 0.31 -0.37 -0.55 8.37 7.84 2yu6A17 LEU 141 HA 0.03 0.00 0.18 -0.75 4.35 3.81 2yu6A17 LEU 141 HB2 0.05 0.14 0.09 -0.04 1.64 1.89 2yu6A17 LEU 141 HB3 -0.04 -0.07 0.07 -0.04 1.64 1.55 2yu6A17 LEU 141 HG -0.15 0.07 0.07 -0.04 1.64 1.58 2yu6A17 LEU 141 HD13 -0.29 -0.02 -0.09 -0.04 0.93 0.49 2yu6A17 LEU 141 HD23 -0.51 -0.01 -0.01 -0.04 0.89 0.32