============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 8 1.040 0.175 -5.672 -9.168 -99.200 -91.000 TRP6 8 1.020 -0.100 -7.349 -7.532 -99.200 -91.000 TYR 9 0.840 4.698 -10.514 -4.530 -99.200 -91.000 HIS 10 0.900 7.829 -3.125 -5.552 -99.200 -91.000 HIS 12 0.900 13.328 -8.574 2.738 -99.200 -91.000 TRP 29 1.040 -4.256 9.524 -7.671 -99.200 -91.000 TRP6 29 1.020 -5.178 9.795 -5.517 -99.200 -91.000 PHE 31 1.000 -1.193 -1.489 -6.840 -99.200 -91.000 PHE 43 1.000 1.871 -11.452 1.456 -99.200 -91.000 HIS 64 0.900 3.225 2.459 5.162 -99.200 -91.000 TYR 74 0.840 -3.470 -12.653 0.089 -99.200 -91.000 PHE 82 1.000 -10.715 -8.011 -2.197 -99.200 -91.000 HIS 91 0.900 -13.428 -4.740 -4.583 -99.200 -91.000 PHE 92 1.000 -9.791 -2.926 -1.870 -99.200 -91.000 PHE 104 1.000 -13.917 7.007 -0.890 -99.200 -91.000 TYR 106 0.840 -9.454 8.100 -5.497 -99.200 -91.000 TYR 111 0.840 7.720 1.966 -6.994 -99.200 -91.000 TYR 112 0.840 4.843 -1.491 -13.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yu7A5 GLY 1 HA2 -0.01 -0.03 0.16 -0.51 4.01 3.62 2yu7A5 GLY 1 HA3 -0.01 -0.03 0.17 -0.51 4.01 3.63 2yu7A5 SER 2 H -0.01 0.15 0.05 -0.55 8.46 8.10 2yu7A5 SER 2 HA -0.03 0.05 0.74 -0.75 4.49 4.50 2yu7A5 SER 2 HB2 -0.02 0.03 0.05 -0.04 3.95 3.97 2yu7A5 SER 2 HB3 -0.02 0.03 0.15 -0.04 3.93 4.04 2yu7A5 SER 3 H -0.04 0.14 0.18 -0.55 8.46 8.20 2yu7A5 SER 3 HA -0.02 0.19 0.62 -0.75 4.49 4.53 2yu7A5 SER 3 HB2 -0.04 -0.12 0.13 -0.04 3.95 3.88 2yu7A5 SER 3 HB3 -0.03 0.02 -0.02 -0.04 3.93 3.86 2yu7A5 GLY 4 H -0.06 -0.01 0.09 -0.55 8.43 7.90 2yu7A5 GLY 4 HA2 -0.13 -0.05 0.33 -0.51 4.01 3.65 2yu7A5 GLY 4 HA3 -0.14 0.15 0.33 -0.51 4.01 3.84 2yu7A5 SER 5 H -0.07 -0.01 -0.00 -0.55 8.46 7.83 2yu7A5 SER 5 HA -0.06 0.11 0.30 -0.75 4.49 4.09 2yu7A5 SER 5 HB2 -0.05 -0.00 0.07 -0.04 3.95 3.93 2yu7A5 SER 5 HB3 -0.06 -0.08 0.12 -0.04 3.93 3.87 2yu7A5 SER 6 H -0.10 -0.07 -0.15 -0.55 8.46 7.60 2yu7A5 SER 6 HA -0.09 -0.03 0.32 -0.75 4.49 3.94 2yu7A5 SER 6 HB2 -0.15 -0.03 -0.05 -0.04 3.95 3.68 2yu7A5 SER 6 HB3 -0.09 0.01 -0.00 -0.04 3.93 3.81 2yu7A5 GLY 7 H -0.13 0.09 0.21 -0.55 8.43 8.05 2yu7A5 GLY 7 HA2 -0.03 0.33 0.93 -0.51 4.01 4.73 2yu7A5 GLY 7 HA3 -0.43 -0.06 0.36 -0.51 4.01 3.37 2yu7A5 TRP 8 H -0.63 0.14 0.09 -0.55 7.97 7.03 2yu7A5 TRP 8 HA -0.27 0.28 -0.09 -0.75 4.62 3.79 2yu7A5 TRP 8 HB2 -0.27 -0.11 -0.10 -0.04 3.23 2.71 2yu7A5 TRP 8 HB3 -0.45 0.02 -0.10 -0.04 3.23 2.67 2yu7A5 TRP 8 HD1 0.15 0.12 0.03 -0.04 7.22 7.49 2yu7A5 TRP 8 HE1 0.14 0.06 0.01 -0.04 10.20 10.37 2yu7A5 TRP 8 HE3 0.23 0.01 -0.27 -0.04 7.59 7.51 2yu7A5 TRP 8 HZ2 0.03 -0.02 -0.03 -0.04 7.44 7.38 2yu7A5 TRP 8 HZ3 0.15 -0.03 -0.09 -0.04 7.13 7.12 2yu7A5 TRP 8 HH2 -0.06 -0.18 -0.17 -0.04 7.19 6.74 2yu7A5 TYR 9 H -0.57 -0.07 -0.37 -0.55 8.29 6.74 2yu7A5 TYR 9 HA 0.31 -0.05 0.36 -0.75 4.56 4.43 2yu7A5 TYR 9 HB2 -0.58 -0.07 0.03 -0.04 3.06 2.39 2yu7A5 TYR 9 HB3 -0.26 0.04 -0.02 -0.04 2.98 2.70 2yu7A5 TYR 9 HD2 0.14 -0.01 -0.13 -0.04 7.15 7.11 2yu7A5 TYR 9 HE2 0.16 0.01 -0.12 -0.04 6.85 6.86 2yu7A5 HIS 10 H -0.11 0.25 0.26 -0.55 8.41 8.27 2yu7A5 HIS 10 HA -0.08 0.18 0.90 -0.75 4.63 4.88 2yu7A5 HIS 10 HB2 -0.05 0.04 0.18 -0.04 3.26 3.40 2yu7A5 HIS 10 HB3 -0.03 -0.04 -0.07 -0.04 3.20 3.02 2yu7A5 HIS 10 HD2 0.10 -0.07 0.10 -0.04 6.97 7.05 2yu7A5 HIS 10 HE1 -0.24 0.13 -0.23 -0.04 7.75 7.37 2yu7A5 GLY 11 H -0.21 0.16 0.12 -0.55 8.43 7.95 2yu7A5 GLY 11 HA2 -0.25 -0.00 0.32 -0.51 4.01 3.57 2yu7A5 GLY 11 HA3 -0.06 0.24 0.97 -0.51 4.01 4.65 2yu7A5 HIS 12 H 0.11 0.27 0.03 -0.55 8.41 8.27 2yu7A5 HIS 12 HA -0.01 0.15 0.84 -0.75 4.63 4.86 2yu7A5 HIS 12 HB2 0.00 0.00 0.11 -0.04 3.26 3.34 2yu7A5 HIS 12 HB3 0.00 0.02 0.14 -0.04 3.20 3.32 2yu7A5 HIS 12 HD2 -0.00 0.02 0.01 -0.04 6.97 6.95 2yu7A5 HIS 12 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64 2yu7A5 MET 13 H -0.23 0.38 0.26 -0.55 8.47 8.34 2yu7A5 MET 13 HA -0.06 0.10 0.61 -0.75 4.52 4.41 2yu7A5 MET 13 HB2 -0.04 0.07 -0.41 -0.04 2.15 1.72 2yu7A5 MET 13 HB3 -0.06 -0.05 -0.12 -0.04 2.03 1.77 2yu7A5 MET 13 HG2 -0.09 -0.00 -0.14 -0.04 2.63 2.36 2yu7A5 MET 13 HG3 -0.06 -0.18 0.04 -0.04 2.56 2.32 2yu7A5 MET 13 HE3 -0.25 0.01 -0.12 -0.04 2.10 1.70 2yu7A5 SER 14 H -0.07 0.15 0.17 -0.55 8.46 8.16 2yu7A5 SER 14 HA -0.11 0.30 0.96 -0.75 4.49 4.88 2yu7A5 SER 14 HB2 -0.07 -0.02 0.13 -0.04 3.95 3.95 2yu7A5 SER 14 HB3 -0.09 0.16 -0.01 -0.04 3.93 3.95 2yu7A5 GLY 15 H -0.11 0.23 0.15 -0.55 8.43 8.15 2yu7A5 GLY 15 HA2 -0.23 0.08 0.32 -0.51 4.01 3.68 2yu7A5 GLY 15 HA3 -0.23 0.11 0.32 -0.51 4.01 3.70 2yu7A5 GLY 16 H -0.07 0.04 -0.31 -0.55 8.43 7.55 2yu7A5 GLY 16 HA2 -0.02 0.16 0.47 -0.51 4.01 4.10 2yu7A5 GLY 16 HA3 -0.03 0.08 0.24 -0.51 4.01 3.79 2yu7A5 GLN 17 H -0.04 0.00 -0.22 -0.55 8.47 7.67 2yu7A5 GLN 17 HA -0.01 0.15 0.48 -0.75 4.36 4.22 2yu7A5 GLN 17 HB2 -0.01 0.00 0.11 -0.04 2.15 2.22 2yu7A5 GLN 17 HB3 -0.03 -0.17 0.21 -0.04 2.02 1.98 2yu7A5 GLN 17 HG2 0.01 0.05 0.03 -0.04 2.40 2.44 2yu7A5 GLN 17 HG3 -0.00 0.02 -0.15 -0.04 2.39 2.22 2yu7A5 GLN 17 HE21 0.04 0.05 0.01 -0.04 6.97 7.02 2yu7A5 GLN 17 HE22 0.03 0.04 0.01 -0.04 7.69 7.72 2yu7A5 ALA 18 H -0.03 0.62 -0.07 -0.55 8.40 8.38 2yu7A5 ALA 18 HA -0.07 0.07 0.31 -0.75 4.34 3.90 2yu7A5 ALA 18 HB3 0.02 0.01 -0.05 -0.04 1.41 1.35 2yu7A5 GLU 19 H 0.06 0.35 -0.16 -0.55 8.60 8.30 2yu7A5 GLU 19 HA -0.03 -0.00 0.26 -0.75 4.29 3.76 2yu7A5 GLU 19 HB2 0.04 0.09 0.11 -0.04 2.09 2.28 2yu7A5 GLU 19 HB3 0.00 0.05 -0.07 -0.04 1.99 1.94 2yu7A5 GLU 19 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 2yu7A5 GLU 19 HG3 0.29 0.02 0.05 -0.04 2.34 2.66 2yu7A5 THR 20 H -0.02 0.21 -0.57 -0.55 8.28 7.36 2yu7A5 THR 20 HA -0.03 0.04 0.38 -0.75 4.39 4.03 2yu7A5 THR 20 HB -0.01 0.07 0.19 -0.04 4.32 4.53 2yu7A5 THR 20 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.07 2yu7A5 LEU 21 H -0.04 0.67 0.06 -0.55 8.37 8.51 2yu7A5 LEU 21 HA 0.01 0.02 0.39 -0.75 4.35 4.01 2yu7A5 LEU 21 HB2 -0.08 0.00 0.20 -0.04 1.64 1.73 2yu7A5 LEU 21 HB3 0.05 0.02 -0.02 -0.04 1.64 1.65 2yu7A5 LEU 21 HG 0.03 0.03 0.07 -0.04 1.64 1.73 2yu7A5 LEU 21 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.85 2yu7A5 LEU 21 HD23 0.14 0.00 0.01 -0.04 0.89 1.00 2yu7A5 LEU 22 H -0.23 0.52 -0.00 -0.55 8.37 8.11 2yu7A5 LEU 22 HA -0.60 0.00 0.29 -0.75 4.35 3.30 2yu7A5 LEU 22 HB2 -0.17 0.08 -0.02 -0.04 1.64 1.48 2yu7A5 LEU 22 HB3 -0.19 0.01 -0.11 -0.04 1.64 1.31 2yu7A5 LEU 22 HG -0.30 -0.02 -0.07 -0.04 1.64 1.20 2yu7A5 LEU 22 HD13 -0.11 -0.04 -0.30 -0.04 0.93 0.44 2yu7A5 LEU 22 HD23 -0.29 0.00 -0.13 -0.04 0.89 0.43 2yu7A5 GLN 23 H -0.12 0.43 -0.30 -0.55 8.47 7.94 2yu7A5 GLN 23 HA -0.09 -0.06 0.42 -0.75 4.36 3.87 2yu7A5 GLN 23 HB2 -0.06 0.15 0.13 -0.04 2.15 2.34 2yu7A5 GLN 23 HB3 -0.05 -0.13 0.07 -0.04 2.02 1.86 2yu7A5 GLN 23 HG2 -0.08 0.07 0.03 -0.04 2.40 2.38 2yu7A5 GLN 23 HG3 -0.09 -0.07 0.08 -0.04 2.39 2.27 2yu7A5 GLN 23 HE21 -0.06 0.27 -0.23 -0.04 6.97 6.91 2yu7A5 GLN 23 HE22 -0.04 -0.12 -0.08 -0.04 7.69 7.41 2yu7A5 ALA 24 H -0.07 0.42 -0.32 -0.55 8.40 7.88 2yu7A5 ALA 24 HA -0.01 -0.06 0.38 -0.75 4.34 3.89 2yu7A5 ALA 24 HB3 0.02 -0.01 0.14 -0.04 1.41 1.51 2yu7A5 LYS 25 H -0.03 0.42 -0.09 -0.55 8.42 8.17 2yu7A5 LYS 25 HA 0.07 0.00 0.38 -0.75 4.32 4.02 2yu7A5 LYS 25 HB2 0.21 -0.03 0.07 -0.04 1.87 2.07 2yu7A5 LYS 25 HB3 -0.00 0.02 0.12 -0.04 1.79 1.88 2yu7A5 LYS 25 HG2 0.09 -0.02 -0.21 -0.04 1.46 1.27 2yu7A5 LYS 25 HG3 0.11 0.00 -0.01 -0.04 1.46 1.53 2yu7A5 LYS 25 HD2 0.36 -0.01 -0.04 -0.04 1.69 1.95 2yu7A5 LYS 25 HD3 0.32 -0.01 -0.05 -0.04 1.68 1.89 2yu7A5 LYS 25 HE2 0.13 0.01 -0.09 -0.04 2.99 3.01 2yu7A5 LYS 25 HE3 0.14 -0.01 -0.05 -0.04 2.99 3.02 2yu7A5 GLY 26 H -0.05 0.28 -0.14 -0.55 8.43 7.97 2yu7A5 GLY 26 HA2 -0.05 -0.02 0.28 -0.51 4.01 3.70 2yu7A5 GLY 26 HA3 -0.02 0.13 0.60 -0.51 4.01 4.21 2yu7A5 GLU 27 H -0.05 0.13 0.00 -0.55 8.60 8.14 2yu7A5 GLU 27 HA -0.02 0.25 0.93 -0.75 4.29 4.69 2yu7A5 GLU 27 HB2 0.04 -0.08 0.00 -0.04 2.09 2.01 2yu7A5 GLU 27 HB3 0.05 0.06 -0.10 -0.04 1.99 1.96 2yu7A5 GLU 27 HG2 0.04 0.09 -0.47 -0.04 2.34 1.95 2yu7A5 GLU 27 HG3 0.08 -0.05 -0.13 -0.04 2.34 2.19 2yu7A5 PRO 28 HA -0.36 0.08 0.26 -0.51 4.44 3.91 2yu7A5 PRO 28 HB2 -1.06 -0.00 -0.05 -0.04 2.28 1.13 2yu7A5 PRO 28 HB3 -0.47 0.04 0.03 -0.04 2.02 1.58 2yu7A5 PRO 28 HG2 -0.06 0.02 0.07 -0.04 2.03 2.01 2yu7A5 PRO 28 HG3 -0.13 0.05 0.07 -0.04 2.03 1.98 2yu7A5 PRO 28 HD2 -0.02 0.10 0.22 -0.04 3.68 3.93 2yu7A5 PRO 28 HD3 -0.10 0.22 0.10 -0.04 3.65 3.83 2yu7A5 TRP 29 H -0.40 0.48 0.25 -0.55 7.97 7.75 2yu7A5 TRP 29 HA 0.06 0.13 0.47 -0.75 4.62 4.53 2yu7A5 TRP 29 HB2 0.08 0.19 0.27 -0.04 3.23 3.73 2yu7A5 TRP 29 HB3 0.12 0.01 0.15 -0.04 3.23 3.46 2yu7A5 TRP 29 HD1 0.06 0.07 -0.13 -0.04 7.22 7.18 2yu7A5 TRP 29 HE1 0.08 0.01 -0.03 -0.04 10.20 10.23 2yu7A5 TRP 29 HE3 0.05 0.20 0.22 -0.04 7.59 8.01 2yu7A5 TRP 29 HZ2 0.18 0.03 0.04 -0.04 7.44 7.65 2yu7A5 TRP 29 HZ3 -0.17 0.00 0.17 -0.04 7.13 7.09 2yu7A5 TRP 29 HH2 0.02 0.03 0.09 -0.04 7.19 7.28 2yu7A5 THR 30 H 0.06 0.20 0.09 -0.55 8.28 8.08 2yu7A5 THR 30 HA 0.15 0.20 1.02 -0.75 4.39 5.01 2yu7A5 THR 30 HB -0.06 -0.08 0.22 -0.04 4.32 4.36 2yu7A5 THR 30 HG23 -0.04 -0.00 -0.08 -0.04 1.22 1.05 2yu7A5 PHE 31 H 0.22 0.31 0.19 -0.55 8.34 8.51 2yu7A5 PHE 31 HA -0.00 0.34 1.13 -0.75 4.62 5.34 2yu7A5 PHE 31 HB2 -0.03 0.03 -0.02 -0.04 3.15 3.09 2yu7A5 PHE 31 HB3 0.01 -0.05 -0.09 -0.04 3.06 2.89 2yu7A5 PHE 31 HD2 -0.07 -0.00 -0.29 -0.04 7.28 6.88 2yu7A5 PHE 31 HE2 -0.48 0.01 -0.20 -0.04 7.38 6.67 2yu7A5 PHE 31 HZ -1.13 -0.02 -0.11 -0.04 7.32 6.02 2yu7A5 LEU 32 H 0.12 0.63 0.30 -0.55 8.37 8.87 2yu7A5 LEU 32 HA -0.09 0.18 0.74 -0.75 4.35 4.42 2yu7A5 LEU 32 HB2 0.17 0.22 0.04 -0.04 1.64 2.03 2yu7A5 LEU 32 HB3 0.02 -0.00 -0.29 -0.04 1.64 1.33 2yu7A5 LEU 32 HG 0.00 -0.14 0.04 -0.04 1.64 1.50 2yu7A5 LEU 32 HD13 -0.15 0.01 -0.44 -0.04 0.93 0.31 2yu7A5 LEU 32 HD23 -0.17 -0.01 -0.12 -0.04 0.89 0.54 2yu7A5 VAL 33 H 0.36 0.31 0.03 -0.55 8.24 8.39 2yu7A5 VAL 33 HA 0.23 0.18 0.86 -0.75 4.13 4.64 2yu7A5 VAL 33 HB 0.79 -0.06 0.01 -0.04 2.12 2.82 2yu7A5 VAL 33 HG13 0.42 -0.02 -0.10 -0.04 0.97 1.23 2yu7A5 VAL 33 HG23 0.11 -0.01 -0.14 -0.04 0.95 0.87 2yu7A5 ARG 34 H 0.21 0.39 0.32 -0.55 8.46 8.83 2yu7A5 ARG 34 HA 0.05 0.02 0.86 -0.75 4.34 4.52 2yu7A5 ARG 34 HB2 -0.01 0.06 0.08 -0.04 1.90 1.99 2yu7A5 ARG 34 HB3 0.00 0.04 -0.21 -0.04 1.80 1.59 2yu7A5 ARG 34 HG2 0.07 0.09 -0.07 -0.04 1.67 1.72 2yu7A5 ARG 34 HG3 0.08 -0.16 -0.06 -0.04 1.67 1.49 2yu7A5 ARG 34 HD2 -0.03 0.17 -0.23 -0.04 3.22 3.08 2yu7A5 ARG 34 HD3 -0.03 -0.07 -0.34 -0.04 3.22 2.74 2yu7A5 GLU 35 H -0.00 0.36 0.34 -0.55 8.60 8.75 2yu7A5 GLU 35 HA -0.20 0.11 1.07 -0.75 4.29 4.52 2yu7A5 GLU 35 HB2 -0.03 0.21 0.30 -0.04 2.09 2.53 2yu7A5 GLU 35 HB3 -0.16 0.09 0.12 -0.04 1.99 2.00 2yu7A5 GLU 35 HG2 -0.22 0.02 0.06 -0.04 2.34 2.16 2yu7A5 GLU 35 HG3 0.26 -0.11 -0.02 -0.04 2.34 2.43 2yu7A5 SER 36 H -0.34 0.48 0.23 -0.55 8.46 8.29 2yu7A5 SER 36 HA -0.08 -0.02 0.31 -0.75 4.49 3.95 2yu7A5 SER 36 HB2 -0.06 -0.29 0.08 -0.04 3.95 3.63 2yu7A5 SER 36 HB3 -0.07 -0.05 -0.21 -0.04 3.93 3.57 2yu7A5 LEU 37 H -0.07 -0.10 0.20 -0.55 8.37 7.86 2yu7A5 LEU 37 HA -0.07 0.30 0.93 -0.75 4.35 4.75 2yu7A5 LEU 37 HB2 -0.06 -0.12 0.17 -0.04 1.64 1.58 2yu7A5 LEU 37 HB3 -0.05 0.05 0.01 -0.04 1.64 1.62 2yu7A5 LEU 37 HG -0.09 -0.09 0.04 -0.04 1.64 1.46 2yu7A5 LEU 37 HD13 -0.13 0.03 0.02 -0.04 0.93 0.81 2yu7A5 LEU 37 HD23 -0.15 -0.06 -0.03 -0.04 0.89 0.61 2yu7A5 SER 38 H -0.04 -0.23 0.20 -0.55 8.46 7.84 2yu7A5 SER 38 HA -0.02 0.29 0.93 -0.75 4.49 4.94 2yu7A5 SER 38 HB2 -0.02 -0.01 -0.03 -0.04 3.95 3.85 2yu7A5 SER 38 HB3 -0.02 -0.06 0.07 -0.04 3.93 3.88 2yu7A5 GLN 39 H -0.02 -0.20 0.14 -0.55 8.47 7.85 2yu7A5 GLN 39 HA -0.00 0.13 0.37 -0.75 4.36 4.10 2yu7A5 GLN 39 HB2 -0.02 -0.16 0.07 -0.04 2.15 2.00 2yu7A5 GLN 39 HB3 0.01 0.15 -0.05 -0.04 2.02 2.09 2yu7A5 GLN 39 HG2 -0.00 -0.05 0.09 -0.04 2.40 2.39 2yu7A5 GLN 39 HG3 0.01 -0.04 0.04 -0.04 2.39 2.36 2yu7A5 GLN 39 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 2yu7A5 GLN 39 HE22 0.01 0.03 0.03 -0.04 7.69 7.72 2yu7A5 PRO 40 HA 0.00 0.07 0.47 -0.51 4.44 4.48 2yu7A5 PRO 40 HB2 0.02 0.06 0.02 -0.04 2.28 2.34 2yu7A5 PRO 40 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 2yu7A5 PRO 40 HG2 0.03 0.03 0.14 -0.04 2.03 2.19 2yu7A5 PRO 40 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 2yu7A5 PRO 40 HD2 0.02 0.01 0.21 -0.04 3.68 3.88 2yu7A5 PRO 40 HD3 0.01 0.17 0.20 -0.04 3.65 3.98 2yu7A5 GLY 41 H -0.00 0.16 0.19 -0.55 8.43 8.24 2yu7A5 GLY 41 HA2 -0.00 0.03 0.38 -0.51 4.01 3.90 2yu7A5 GLY 41 HA3 0.08 0.01 0.40 -0.51 4.01 3.99 2yu7A5 ASP 42 H -0.12 0.13 -0.30 -0.55 8.40 7.56 2yu7A5 ASP 42 HA 0.30 0.26 0.99 -0.75 4.63 5.43 2yu7A5 ASP 42 HB2 0.05 0.16 -0.24 -0.04 2.71 2.64 2yu7A5 ASP 42 HB3 0.02 -0.15 -0.10 -0.04 2.70 2.42 2yu7A5 PHE 43 H 0.33 0.42 0.29 -0.55 8.34 8.83 2yu7A5 PHE 43 HA 0.08 0.02 0.84 -0.75 4.62 4.80 2yu7A5 PHE 43 HB2 0.10 -0.02 0.02 -0.04 3.15 3.21 2yu7A5 PHE 43 HB3 0.11 0.20 0.23 -0.04 3.06 3.57 2yu7A5 PHE 43 HD2 0.24 0.06 -0.23 -0.04 7.28 7.31 2yu7A5 PHE 43 HE2 0.33 0.03 -0.14 -0.04 7.38 7.55 2yu7A5 PHE 43 HZ 0.21 -0.01 -0.07 -0.04 7.32 7.42 2yu7A5 VAL 44 H 0.22 0.48 0.12 -0.55 8.24 8.50 2yu7A5 VAL 44 HA 0.12 0.10 0.87 -0.75 4.13 4.47 2yu7A5 VAL 44 HB 0.06 0.02 -0.08 -0.04 2.12 2.08 2yu7A5 VAL 44 HG13 0.09 -0.01 -0.31 -0.04 0.97 0.70 2yu7A5 VAL 44 HG23 0.02 -0.01 -0.26 -0.04 0.95 0.65 2yu7A5 LEU 45 H 0.10 0.40 -0.04 -0.55 8.37 8.28 2yu7A5 LEU 45 HA 0.12 0.20 0.91 -0.75 4.35 4.83 2yu7A5 LEU 45 HB2 0.06 0.01 0.01 -0.04 1.64 1.68 2yu7A5 LEU 45 HB3 0.03 -0.03 0.20 -0.04 1.64 1.79 2yu7A5 LEU 45 HG -0.02 -0.00 -0.10 -0.04 1.64 1.47 2yu7A5 LEU 45 HD13 0.05 0.02 -0.28 -0.04 0.93 0.68 2yu7A5 LEU 45 HD23 0.08 -0.01 -0.15 -0.04 0.89 0.77 2yu7A5 SER 46 H 0.10 0.53 0.25 -0.55 8.46 8.80 2yu7A5 SER 46 HA -0.02 0.28 0.83 -0.75 4.49 4.83 2yu7A5 SER 46 HB2 0.02 0.07 0.06 -0.04 3.95 4.06 2yu7A5 SER 46 HB3 -0.03 -0.01 -0.09 -0.04 3.93 3.76 2yu7A5 VAL 47 H -0.10 0.20 0.25 -0.55 8.24 8.05 2yu7A5 VAL 47 HA 0.06 0.38 0.86 -0.75 4.13 4.66 2yu7A5 VAL 47 HB 0.01 -0.06 -0.09 -0.04 2.12 1.94 2yu7A5 VAL 47 HG13 0.16 0.00 -0.39 -0.04 0.97 0.70 2yu7A5 VAL 47 HG23 0.04 0.08 -0.48 -0.04 0.95 0.54 2yu7A5 LEU 48 H -0.00 0.68 0.23 -0.55 8.37 8.73 2yu7A5 LEU 48 HA -0.12 0.17 0.77 -0.75 4.35 4.41 2yu7A5 LEU 48 HB2 -0.13 -0.02 0.07 -0.04 1.64 1.53 2yu7A5 LEU 48 HB3 -0.10 -0.12 0.26 -0.04 1.64 1.63 2yu7A5 LEU 48 HG -0.18 0.09 -0.23 -0.04 1.64 1.28 2yu7A5 LEU 48 HD13 -0.13 0.02 -0.22 -0.04 0.93 0.56 2yu7A5 LEU 48 HD23 -0.12 0.06 -0.20 -0.04 0.89 0.58 2yu7A5 SER 49 H -0.15 0.77 0.33 -0.55 8.46 8.86 2yu7A5 SER 49 HA -0.34 0.05 0.64 -0.75 4.49 4.09 2yu7A5 SER 49 HB2 -0.15 -0.11 0.09 -0.04 3.95 3.74 2yu7A5 SER 49 HB3 -0.08 -0.01 0.02 -0.04 3.93 3.82 2yu7A5 ASP 50 H -0.99 0.16 0.19 -0.55 8.40 7.21 2yu7A5 ASP 50 HA -0.51 0.14 0.49 -0.75 4.63 3.99 2yu7A5 ASP 50 HB2 -0.39 0.05 0.17 -0.04 2.71 2.50 2yu7A5 ASP 50 HB3 -1.51 -0.02 0.15 -0.04 2.70 1.28 2yu7A5 GLN 51 H -0.22 -0.06 -0.70 -0.55 8.47 6.94 2yu7A5 GLN 51 HA -0.08 0.26 0.92 -0.75 4.36 4.70 2yu7A5 GLN 51 HB2 -0.07 -0.10 0.06 -0.04 2.15 2.00 2yu7A5 GLN 51 HB3 -0.04 0.13 -0.00 -0.04 2.02 2.06 2yu7A5 GLN 51 HG2 -0.01 0.08 -0.05 -0.04 2.40 2.37 2yu7A5 GLN 51 HG3 -0.04 -0.14 -0.19 -0.04 2.39 1.98 2yu7A5 GLN 51 HE21 -0.00 0.08 -0.02 -0.04 6.97 6.98 2yu7A5 GLN 51 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.59 2yu7A5 PRO 52 HA -0.07 0.07 0.35 -0.51 4.44 4.27 2yu7A5 PRO 52 HB2 -0.04 0.11 0.05 -0.04 2.28 2.36 2yu7A5 PRO 52 HB3 -0.05 0.08 0.05 -0.04 2.02 2.05 2yu7A5 PRO 52 HG2 -0.03 0.06 0.04 -0.04 2.03 2.06 2yu7A5 PRO 52 HG3 -0.04 0.00 0.07 -0.04 2.03 2.03 2yu7A5 PRO 52 HD2 -0.05 0.03 0.24 -0.04 3.68 3.86 2yu7A5 PRO 52 HD3 -0.07 0.23 0.19 -0.04 3.65 3.96 2yu7A5 LYS 53 H -0.05 0.48 0.16 -0.55 8.42 8.47 2yu7A5 LYS 53 HA -0.04 0.09 0.62 -0.75 4.32 4.24 2yu7A5 LYS 53 HB2 -0.03 -0.06 0.10 -0.04 1.87 1.84 2yu7A5 LYS 53 HB3 -0.04 -0.02 0.08 -0.04 1.79 1.76 2yu7A5 LYS 53 HG2 -0.04 0.19 0.10 -0.04 1.46 1.68 2yu7A5 LYS 53 HG3 -0.03 -0.03 -0.18 -0.04 1.46 1.18 2yu7A5 LYS 53 HD2 -0.03 0.04 -0.05 -0.04 1.69 1.60 2yu7A5 LYS 53 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.59 2yu7A5 LYS 53 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2yu7A5 LYS 53 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 2yu7A5 ALA 54 H -0.03 0.07 -0.07 -0.55 8.40 7.82 2yu7A5 ALA 54 HA -0.02 0.19 0.77 -0.75 4.34 4.53 2yu7A5 ALA 54 HB3 -0.02 0.00 -0.06 -0.04 1.41 1.29 2yu7A5 GLY 55 H -0.01 0.06 0.02 -0.55 8.43 7.95 2yu7A5 GLY 55 HA2 -0.01 0.08 0.27 -0.51 4.01 3.84 2yu7A5 GLY 55 HA3 -0.01 0.04 0.31 -0.51 4.01 3.84 2yu7A5 PRO 56 HA -0.02 0.08 0.46 -0.51 4.44 4.46 2yu7A5 PRO 56 HB2 -0.01 0.04 0.17 -0.04 2.28 2.44 2yu7A5 PRO 56 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 2yu7A5 PRO 56 HG2 -0.01 0.04 0.14 -0.04 2.03 2.16 2yu7A5 PRO 56 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 2yu7A5 PRO 56 HD2 -0.01 0.06 0.15 -0.04 3.68 3.84 2yu7A5 PRO 56 HD3 -0.01 0.12 0.16 -0.04 3.65 3.88 2yu7A5 GLY 57 H -0.02 0.24 0.31 -0.55 8.43 8.41 2yu7A5 GLY 57 HA2 -0.02 0.02 0.25 -0.51 4.01 3.76 2yu7A5 GLY 57 HA3 -0.01 0.14 0.75 -0.51 4.01 4.38 2yu7A5 SER 58 H -0.03 0.11 0.22 -0.55 8.46 8.22 2yu7A5 SER 58 HA -0.02 0.21 0.83 -0.75 4.49 4.76 2yu7A5 SER 58 HB2 -0.03 0.02 0.07 -0.04 3.95 3.96 2yu7A5 SER 58 HB3 -0.02 0.02 -0.10 -0.04 3.93 3.78 2yu7A5 PRO 59 HA -0.05 0.12 0.46 -0.51 4.44 4.46 2yu7A5 PRO 59 HB2 -0.05 0.12 -0.02 -0.04 2.28 2.28 2yu7A5 PRO 59 HB3 -0.04 0.09 0.08 -0.04 2.02 2.11 2yu7A5 PRO 59 HG2 -0.04 -0.03 0.04 -0.04 2.03 1.97 2yu7A5 PRO 59 HG3 -0.03 0.05 0.05 -0.04 2.03 2.06 2yu7A5 PRO 59 HD2 -0.03 0.03 0.21 -0.04 3.68 3.85 2yu7A5 PRO 59 HD3 -0.03 0.19 0.16 -0.04 3.65 3.93 2yu7A5 LEU 60 H -0.08 0.15 0.14 -0.55 8.37 8.04 2yu7A5 LEU 60 HA -0.10 0.01 0.34 -0.75 4.35 3.85 2yu7A5 LEU 60 HB2 -0.12 -0.09 0.06 -0.04 1.64 1.45 2yu7A5 LEU 60 HB3 -0.16 0.19 -0.05 -0.04 1.64 1.58 2yu7A5 LEU 60 HG -0.19 0.09 -0.13 -0.04 1.64 1.37 2yu7A5 LEU 60 HD13 -0.10 -0.03 -0.12 -0.04 0.93 0.65 2yu7A5 LEU 60 HD23 -0.18 -0.03 -0.21 -0.04 0.89 0.43 2yu7A5 ARG 61 H -0.10 0.53 0.28 -0.55 8.46 8.63 2yu7A5 ARG 61 HA -0.07 0.01 0.46 -0.75 4.34 3.99 2yu7A5 ARG 61 HB2 -0.06 0.07 0.03 -0.04 1.90 1.89 2yu7A5 ARG 61 HB3 -0.08 -0.04 0.07 -0.04 1.80 1.70 2yu7A5 ARG 61 HG2 -0.06 -0.04 -0.00 -0.04 1.67 1.53 2yu7A5 ARG 61 HG3 -0.08 0.02 0.14 -0.04 1.67 1.71 2yu7A5 ARG 61 HD2 -0.04 -0.04 0.08 -0.04 3.22 3.18 2yu7A5 ARG 61 HD3 -0.04 0.00 0.07 -0.04 3.22 3.21 2yu7A5 VAL 62 H -0.10 0.10 0.23 -0.55 8.24 7.92 2yu7A5 VAL 62 HA -0.15 0.33 1.03 -0.75 4.13 4.58 2yu7A5 VAL 62 HB -0.21 -0.06 0.03 -0.04 2.12 1.84 2yu7A5 VAL 62 HG13 -0.33 -0.01 -0.16 -0.04 0.97 0.43 2yu7A5 VAL 62 HG23 -0.11 0.04 -0.12 -0.04 0.95 0.72 2yu7A5 THR 63 H -0.23 0.35 0.25 -0.55 8.28 8.10 2yu7A5 THR 63 HA -0.21 0.13 0.90 -0.75 4.39 4.47 2yu7A5 THR 63 HB -0.10 -0.00 0.10 -0.04 4.32 4.28 2yu7A5 THR 63 HG23 -0.08 -0.00 -0.13 -0.04 1.22 0.96 2yu7A5 HIS 64 H -0.17 0.19 0.07 -0.55 8.41 7.97 2yu7A5 HIS 64 HA -0.01 0.22 0.68 -0.75 4.63 4.77 2yu7A5 HIS 64 HB2 -0.01 0.01 0.16 -0.04 3.26 3.37 2yu7A5 HIS 64 HB3 -0.00 -0.04 -0.07 -0.04 3.20 3.04 2yu7A5 HIS 64 HD2 -0.02 0.05 0.01 -0.04 6.97 6.96 2yu7A5 HIS 64 HE1 -0.04 -0.01 -0.04 -0.04 7.75 7.62 2yu7A5 ILE 65 H 0.04 0.88 0.22 -0.55 8.25 8.85 2yu7A5 ILE 65 HA 0.01 0.12 0.86 -0.75 4.18 4.42 2yu7A5 ILE 65 HB -0.02 -0.02 0.18 -0.04 1.89 2.00 2yu7A5 ILE 65 HG12 -0.08 -0.02 -0.14 -0.04 1.49 1.20 2yu7A5 ILE 65 HG13 -0.05 -0.02 -0.30 -0.04 1.21 0.80 2yu7A5 ILE 65 HG23 -0.05 0.03 -0.10 -0.04 0.93 0.77 2yu7A5 ILE 65 HD13 -0.12 0.00 -0.10 -0.04 0.88 0.62 2yu7A5 LYS 66 H 0.05 0.22 0.10 -0.55 8.42 8.23 2yu7A5 LYS 66 HA 0.08 -0.00 0.45 -0.75 4.32 4.10 2yu7A5 LYS 66 HB2 0.05 -0.02 0.17 -0.04 1.87 2.03 2yu7A5 LYS 66 HB3 0.07 0.03 0.04 -0.04 1.79 1.88 2yu7A5 LYS 66 HG2 0.04 -0.04 0.05 -0.04 1.46 1.48 2yu7A5 LYS 66 HG3 0.04 0.05 0.11 -0.04 1.46 1.62 2yu7A5 LYS 66 HD2 0.03 0.02 0.04 -0.04 1.69 1.74 2yu7A5 LYS 66 HD3 0.03 -0.02 0.02 -0.04 1.68 1.68 2yu7A5 LYS 66 HE2 0.00 -0.05 0.02 -0.04 2.99 2.93 2yu7A5 LYS 66 HE3 0.01 0.03 0.04 -0.04 2.99 3.04 2yu7A5 VAL 67 H 0.15 0.60 0.37 -0.55 8.24 8.81 2yu7A5 VAL 67 HA 0.16 0.31 0.97 -0.75 4.13 4.81 2yu7A5 VAL 67 HB 0.25 -0.09 0.06 -0.04 2.12 2.30 2yu7A5 VAL 67 HG13 0.20 -0.01 -0.12 -0.04 0.97 1.00 2yu7A5 VAL 67 HG23 0.10 -0.00 -0.19 -0.04 0.95 0.81 2yu7A5 MET 68 H 0.15 0.45 0.22 -0.55 8.47 8.74 2yu7A5 MET 68 HA 0.14 -0.01 0.49 -0.75 4.52 4.40 2yu7A5 MET 68 HB2 0.10 0.06 0.12 -0.04 2.15 2.39 2yu7A5 MET 68 HB3 0.08 0.02 -0.08 -0.04 2.03 2.01 2yu7A5 MET 68 HG2 0.05 0.01 -0.01 -0.04 2.63 2.65 2yu7A5 MET 68 HG3 0.07 0.01 0.03 -0.04 2.56 2.62 2yu7A5 MET 68 HE3 0.06 0.04 0.04 -0.04 2.10 2.21 2yu7A5 CYS 69 H 0.15 0.18 0.27 -0.55 8.50 8.56 2yu7A5 CYS 69 HA -0.04 0.38 1.15 -0.75 4.58 5.32 2yu7A5 CYS 69 HB2 0.42 -0.04 0.13 -0.04 2.97 3.43 2yu7A5 CYS 69 HB3 0.21 0.30 0.45 -0.04 2.97 3.88 2yu7A5 GLU 70 H -0.07 0.34 -0.07 -0.55 8.60 8.25 2yu7A5 GLU 70 HA -0.01 0.14 0.55 -0.75 4.29 4.22 2yu7A5 GLU 70 HB2 -0.04 -0.02 0.02 -0.04 2.09 2.00 2yu7A5 GLU 70 HB3 -0.02 0.04 0.14 -0.04 1.99 2.11 2yu7A5 GLU 70 HG2 0.00 0.01 -0.10 -0.04 2.34 2.22 2yu7A5 GLU 70 HG3 0.00 -0.01 -0.18 -0.04 2.34 2.12 2yu7A5 GLY 71 H -0.03 0.42 -0.68 -0.55 8.43 7.60 2yu7A5 GLY 71 HA2 -0.01 0.02 0.32 -0.51 4.01 3.82 2yu7A5 GLY 71 HA3 -0.02 0.07 0.40 -0.51 4.01 3.95 2yu7A5 GLY 72 H -0.17 0.12 -0.06 -0.55 8.43 7.78 2yu7A5 GLY 72 HA2 -0.08 -0.03 0.35 -0.51 4.01 3.75 2yu7A5 GLY 72 HA3 -0.07 0.24 0.88 -0.51 4.01 4.56 2yu7A5 ARG 73 H -0.19 0.06 -0.40 -0.55 8.46 7.37 2yu7A5 ARG 73 HA -0.14 0.41 0.95 -0.75 4.34 4.80 2yu7A5 ARG 73 HB2 -0.08 -0.09 -0.10 -0.04 1.90 1.59 2yu7A5 ARG 73 HB3 -0.04 0.04 -0.09 -0.04 1.80 1.67 2yu7A5 ARG 73 HG2 -0.04 0.00 -0.19 -0.04 1.67 1.40 2yu7A5 ARG 73 HG3 -0.04 0.05 -0.24 -0.04 1.67 1.40 2yu7A5 ARG 73 HD2 -0.06 -0.10 -0.35 -0.04 3.22 2.67 2yu7A5 ARG 73 HD3 -0.06 0.06 -0.15 -0.04 3.22 3.02 2yu7A5 TYR 74 H 0.13 0.70 0.22 -0.55 8.29 8.78 2yu7A5 TYR 74 HA 0.10 0.39 0.97 -0.75 4.56 5.27 2yu7A5 TYR 74 HB2 0.14 -0.10 -0.16 -0.04 3.06 2.89 2yu7A5 TYR 74 HB3 0.11 0.01 -0.10 -0.04 2.98 2.96 2yu7A5 TYR 74 HD2 0.06 0.02 -0.36 -0.04 7.15 6.83 2yu7A5 TYR 74 HE2 -0.04 0.01 -0.05 -0.04 6.85 6.73 2yu7A5 THR 75 H 0.25 0.60 0.27 -0.55 8.28 8.86 2yu7A5 THR 75 HA 0.30 0.22 0.74 -0.75 4.39 4.90 2yu7A5 THR 75 HB 0.06 0.01 -0.27 -0.04 4.32 4.08 2yu7A5 THR 75 HG23 0.08 -0.01 -0.14 -0.04 1.22 1.10 2yu7A5 VAL 76 H 0.23 0.30 0.08 -0.55 8.24 8.30 2yu7A5 VAL 76 HA 0.10 0.17 0.95 -0.75 4.13 4.60 2yu7A5 VAL 76 HB 0.00 -0.00 -0.05 -0.04 2.12 2.03 2yu7A5 VAL 76 HG13 0.12 0.06 -0.22 -0.04 0.97 0.89 2yu7A5 VAL 76 HG23 0.14 -0.00 0.01 -0.04 0.95 1.05 2yu7A5 GLY 77 H 0.05 0.16 0.12 -0.55 8.43 8.21 2yu7A5 GLY 77 HA2 0.02 0.00 0.35 -0.51 4.01 3.87 2yu7A5 GLY 77 HA3 -0.00 0.03 0.39 -0.51 4.01 3.92 2yu7A5 GLY 78 H 0.04 0.12 -0.31 -0.55 8.43 7.74 2yu7A5 GLY 78 HA2 0.02 0.07 0.41 -0.51 4.01 4.01 2yu7A5 GLY 78 HA3 0.06 0.12 0.37 -0.51 4.01 4.04 2yu7A5 LEU 79 H 0.01 0.19 0.14 -0.55 8.37 8.16 2yu7A5 LEU 79 HA -0.02 0.14 0.50 -0.75 4.35 4.22 2yu7A5 LEU 79 HB2 -0.03 0.03 0.08 -0.04 1.64 1.68 2yu7A5 LEU 79 HB3 -0.01 0.01 0.07 -0.04 1.64 1.67 2yu7A5 LEU 79 HG -0.01 -0.08 0.11 -0.04 1.64 1.62 2yu7A5 LEU 79 HD13 -0.05 0.01 -0.22 -0.04 0.93 0.64 2yu7A5 LEU 79 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 2yu7A5 GLU 80 H -0.02 -0.00 -0.23 -0.55 8.60 7.81 2yu7A5 GLU 80 HA -0.27 0.04 0.37 -0.75 4.29 3.68 2yu7A5 GLU 80 HB2 0.05 -0.02 0.11 -0.04 2.09 2.19 2yu7A5 GLU 80 HB3 -0.60 0.02 -0.01 -0.04 1.99 1.36 2yu7A5 GLU 80 HG2 -0.06 -0.05 0.02 -0.04 2.34 2.21 2yu7A5 GLU 80 HG3 0.13 0.05 0.02 -0.04 2.34 2.50 2yu7A5 THR 81 H -0.30 0.18 0.25 -0.55 8.28 7.86 2yu7A5 THR 81 HA -0.13 0.33 0.93 -0.75 4.39 4.77 2yu7A5 THR 81 HB -0.08 -0.04 -0.05 -0.04 4.32 4.12 2yu7A5 THR 81 HG23 -0.04 -0.01 -0.21 -0.04 1.22 0.93 2yu7A5 PHE 82 H 0.06 0.69 0.27 -0.55 8.34 8.81 2yu7A5 PHE 82 HA -0.05 0.13 0.67 -0.75 4.62 4.62 2yu7A5 PHE 82 HB2 0.05 -0.00 0.01 -0.04 3.15 3.16 2yu7A5 PHE 82 HB3 -0.04 -0.12 -0.00 -0.04 3.06 2.86 2yu7A5 PHE 82 HD2 -0.09 0.07 -0.11 -0.04 7.28 7.11 2yu7A5 PHE 82 HE2 -0.43 0.01 -0.04 -0.04 7.38 6.88 2yu7A5 PHE 82 HZ -0.44 0.02 -0.04 -0.04 7.32 6.82 2yu7A5 ASP 83 H 0.13 0.13 0.18 -0.55 8.40 8.29 2yu7A5 ASP 83 HA 0.04 0.15 0.46 -0.75 4.63 4.52 2yu7A5 ASP 83 HB2 0.04 0.03 0.15 -0.04 2.71 2.88 2yu7A5 ASP 83 HB3 0.07 -0.09 0.10 -0.04 2.70 2.74 2yu7A5 SER 84 H 0.18 0.03 -0.02 -0.55 8.46 8.10 2yu7A5 SER 84 HA 0.46 0.33 0.66 -0.75 4.49 5.19 2yu7A5 SER 84 HB2 0.10 -0.03 -0.03 -0.04 3.95 3.95 2yu7A5 SER 84 HB3 0.10 -0.18 0.09 -0.04 3.93 3.90 2yu7A5 LEU 85 H -0.09 0.28 0.10 -0.55 8.37 8.11 2yu7A5 LEU 85 HA -0.25 0.12 0.39 -0.75 4.35 3.86 2yu7A5 LEU 85 HB2 -0.02 0.01 0.09 -0.04 1.64 1.68 2yu7A5 LEU 85 HB3 -0.13 0.03 -0.05 -0.04 1.64 1.46 2yu7A5 LEU 85 HG -1.41 0.03 -0.04 -0.04 1.64 0.18 2yu7A5 LEU 85 HD13 -0.39 0.02 -0.06 -0.04 0.93 0.46 2yu7A5 LEU 85 HD23 -0.38 0.01 -0.09 -0.04 0.89 0.39 2yu7A5 THR 86 H 0.15 0.12 -0.15 -0.55 8.28 7.85 2yu7A5 THR 86 HA 0.37 0.11 0.36 -0.75 4.39 4.47 2yu7A5 THR 86 HB 0.13 -0.01 -0.02 -0.04 4.32 4.38 2yu7A5 THR 86 HG23 0.20 0.03 -0.01 -0.04 1.22 1.41 2yu7A5 ASP 87 H 0.01 0.08 -0.54 -0.55 8.40 7.40 2yu7A5 ASP 87 HA -0.05 0.20 0.61 -0.75 4.63 4.65 2yu7A5 ASP 87 HB2 0.07 -0.11 0.11 -0.04 2.71 2.74 2yu7A5 ASP 87 HB3 0.08 0.05 -0.03 -0.04 2.70 2.76 2yu7A5 LEU 88 H -0.27 0.33 -0.05 -0.55 8.37 7.84 2yu7A5 LEU 88 HA -2.89 0.10 0.41 -0.75 4.35 1.21 2yu7A5 LEU 88 HB2 -0.41 0.01 0.02 -0.04 1.64 1.22 2yu7A5 LEU 88 HB3 -0.36 -0.03 0.12 -0.04 1.64 1.33 2yu7A5 LEU 88 HG -0.69 0.01 -0.07 -0.04 1.64 0.85 2yu7A5 LEU 88 HD13 0.40 0.01 -0.25 -0.04 0.93 1.05 2yu7A5 LEU 88 HD23 -0.07 -0.01 -0.31 -0.04 0.89 0.46 2yu7A5 VAL 89 H -0.44 0.63 -0.13 -0.55 8.24 7.76 2yu7A5 VAL 89 HA -0.38 0.08 0.48 -0.75 4.13 3.56 2yu7A5 VAL 89 HB -0.62 0.04 0.06 -0.04 2.12 1.55 2yu7A5 VAL 89 HG13 -1.21 -0.00 -0.14 -0.04 0.97 -0.42 2yu7A5 VAL 89 HG23 -0.62 0.02 -0.07 -0.04 0.95 0.24 2yu7A5 GLU 90 H -0.27 0.31 -0.21 -0.55 8.60 7.89 2yu7A5 GLU 90 HA -0.15 0.07 0.35 -0.75 4.29 3.81 2yu7A5 GLU 90 HB2 -0.07 0.13 0.21 -0.04 2.09 2.32 2yu7A5 GLU 90 HB3 -0.04 -0.01 0.07 -0.04 1.99 1.97 2yu7A5 GLU 90 HG2 0.00 -0.08 0.09 -0.04 2.34 2.31 2yu7A5 GLU 90 HG3 0.05 -0.01 0.09 -0.04 2.34 2.43 2yu7A5 HIS 91 H -0.34 0.07 -1.13 -0.55 8.41 6.46 2yu7A5 HIS 91 HA -0.16 0.12 0.64 -0.75 4.63 4.48 2yu7A5 HIS 91 HB2 -0.20 0.06 0.06 -0.04 3.26 3.14 2yu7A5 HIS 91 HB3 -0.91 0.15 0.10 -0.04 3.20 2.49 2yu7A5 HIS 91 HD2 -0.01 0.00 0.04 -0.04 6.97 6.96 2yu7A5 HIS 91 HE1 0.17 -0.01 -0.05 -0.04 7.75 7.82 2yu7A5 PHE 92 H -0.42 0.34 -0.02 -0.55 8.34 7.69 2yu7A5 PHE 92 HA -0.22 0.04 0.64 -0.75 4.62 4.33 2yu7A5 PHE 92 HB2 -0.25 0.07 0.11 -0.04 3.15 3.04 2yu7A5 PHE 92 HB3 -0.13 -0.07 0.00 -0.04 3.06 2.82 2yu7A5 PHE 92 HD2 -0.15 0.01 -0.12 -0.04 7.28 6.98 2yu7A5 PHE 92 HE2 0.14 -0.04 -0.07 -0.04 7.38 7.37 2yu7A5 PHE 92 HZ 0.41 -0.03 -0.01 -0.04 7.32 7.65 2yu7A5 LYS 93 H -0.17 0.54 -0.07 -0.55 8.42 8.17 2yu7A5 LYS 93 HA -0.10 0.02 0.45 -0.75 4.32 3.94 2yu7A5 LYS 93 HB2 -0.14 -0.04 0.05 -0.04 1.87 1.70 2yu7A5 LYS 93 HB3 -0.08 0.05 0.03 -0.04 1.79 1.75 2yu7A5 LYS 93 HG2 -0.23 0.25 0.02 -0.04 1.46 1.46 2yu7A5 LYS 93 HG3 -0.43 -0.01 -0.07 -0.04 1.46 0.90 2yu7A5 LYS 93 HD2 -0.30 -0.12 -0.17 -0.04 1.69 1.05 2yu7A5 LYS 93 HD3 -0.15 -0.07 -0.17 -0.04 1.68 1.25 2yu7A5 LYS 93 HE2 0.08 -0.05 -0.03 -0.04 2.99 2.95 2yu7A5 LYS 93 HE3 0.00 0.08 0.00 -0.04 2.99 3.03 2yu7A5 LYS 94 H -0.11 0.03 -0.63 -0.55 8.42 7.16 2yu7A5 LYS 94 HA -0.08 0.19 0.79 -0.75 4.32 4.46 2yu7A5 LYS 94 HB2 -0.07 -0.02 -0.03 -0.04 1.87 1.71 2yu7A5 LYS 94 HB3 -0.06 -0.01 -0.00 -0.04 1.79 1.68 2yu7A5 LYS 94 HG2 -0.10 0.13 0.05 -0.04 1.46 1.50 2yu7A5 LYS 94 HG3 -0.13 0.07 0.08 -0.04 1.46 1.44 2yu7A5 LYS 94 HD2 -0.03 -0.05 0.01 -0.04 1.69 1.57 2yu7A5 LYS 94 HD3 -0.03 -0.03 0.04 -0.04 1.68 1.62 2yu7A5 LYS 94 HE2 0.02 -0.09 0.02 -0.04 2.99 2.90 2yu7A5 LYS 94 HE3 -0.02 0.23 0.14 -0.04 2.99 3.30 2yu7A5 THR 95 H -0.13 0.15 -0.03 -0.55 8.28 7.72 2yu7A5 THR 95 HA -0.05 0.09 0.68 -0.75 4.39 4.36 2yu7A5 THR 95 HB -0.02 -0.02 0.06 -0.04 4.32 4.29 2yu7A5 THR 95 HG23 -0.20 -0.05 0.05 -0.04 1.22 0.98 2yu7A5 GLY 96 H 0.07 -0.11 0.21 -0.55 8.43 8.05 2yu7A5 GLY 96 HA2 0.10 0.11 0.46 -0.51 4.01 4.17 2yu7A5 GLY 96 HA3 0.23 0.14 0.63 -0.51 4.01 4.51 2yu7A5 ILE 97 H -0.08 0.44 0.23 -0.55 8.25 8.29 2yu7A5 ILE 97 HA -0.30 0.15 0.75 -0.75 4.18 4.02 2yu7A5 ILE 97 HB -0.28 -0.07 0.04 -0.04 1.89 1.55 2yu7A5 ILE 97 HG12 -1.78 0.03 -0.06 -0.04 1.49 -0.36 2yu7A5 ILE 97 HG13 -0.42 -0.00 -0.01 -0.04 1.21 0.74 2yu7A5 ILE 97 HG23 -0.37 -0.03 -0.09 -0.04 0.93 0.40 2yu7A5 ILE 97 HD13 -0.37 -0.01 -0.09 -0.04 0.88 0.37 2yu7A5 GLU 98 H -0.25 0.17 0.12 -0.55 8.60 8.09 2yu7A5 GLU 98 HA -0.68 0.32 0.93 -0.75 4.29 4.12 2yu7A5 GLU 98 HB2 -0.43 0.01 -0.05 -0.04 2.09 1.58 2yu7A5 GLU 98 HB3 -0.26 -0.05 0.07 -0.04 1.99 1.72 2yu7A5 GLU 98 HG2 -0.48 0.06 -0.17 -0.04 2.34 1.70 2yu7A5 GLU 98 HG3 -1.62 0.08 -0.08 -0.04 2.34 0.68 2yu7A5 GLU 99 H -0.30 0.80 0.09 -0.55 8.60 8.65 2yu7A5 GLU 99 HA -0.14 0.08 0.51 -0.75 4.29 3.99 2yu7A5 GLU 99 HB2 -0.13 0.04 0.11 -0.04 2.09 2.07 2yu7A5 GLU 99 HB3 -0.09 -0.11 0.02 -0.04 1.99 1.77 2yu7A5 GLU 99 HG2 -0.09 -0.02 -0.02 -0.04 2.34 2.17 2yu7A5 GLU 99 HG3 -0.14 0.05 -0.12 -0.04 2.34 2.08 2yu7A5 ALA 100 H -0.08 0.12 0.15 -0.55 8.40 8.05 2yu7A5 ALA 100 HA -0.06 0.12 0.32 -0.75 4.34 3.97 2yu7A5 ALA 100 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 2yu7A5 SER 101 H -0.05 -0.02 -0.22 -0.55 8.46 7.62 2yu7A5 SER 101 HA -0.03 0.07 0.37 -0.75 4.49 4.15 2yu7A5 SER 101 HB2 -0.03 -0.02 0.09 -0.04 3.95 3.95 2yu7A5 SER 101 HB3 -0.04 -0.15 0.03 -0.04 3.93 3.74 2yu7A5 GLY 102 H -0.10 -0.02 -0.25 -0.55 8.43 7.51 2yu7A5 GLY 102 HA2 -0.15 0.10 0.21 -0.51 4.01 3.66 2yu7A5 GLY 102 HA3 -0.04 0.14 0.73 -0.51 4.01 4.33 2yu7A5 ALA 103 H -0.08 -0.07 0.01 -0.55 8.40 7.72 2yu7A5 ALA 103 HA 0.02 0.07 0.36 -0.75 4.34 4.03 2yu7A5 ALA 103 HB3 -0.04 -0.00 0.03 -0.04 1.41 1.35 2yu7A5 PHE 104 H 0.10 0.11 0.17 -0.55 8.34 8.17 2yu7A5 PHE 104 HA -0.18 0.42 1.02 -0.75 4.62 5.13 2yu7A5 PHE 104 HB2 -0.15 -0.08 0.18 -0.04 3.15 3.05 2yu7A5 PHE 104 HB3 -0.35 0.03 -0.05 -0.04 3.06 2.65 2yu7A5 PHE 104 HD2 0.00 -0.01 -0.09 -0.04 7.28 7.14 2yu7A5 PHE 104 HE2 0.01 -0.00 -0.07 -0.04 7.38 7.28 2yu7A5 PHE 104 HZ 0.01 -0.05 -0.04 -0.04 7.32 7.20 2yu7A5 VAL 105 H -0.20 0.59 0.19 -0.55 8.24 8.27 2yu7A5 VAL 105 HA -0.04 0.04 0.59 -0.75 4.13 3.97 2yu7A5 VAL 105 HB -0.13 -0.07 0.08 -0.04 2.12 1.96 2yu7A5 VAL 105 HG13 0.04 0.02 -0.26 -0.04 0.97 0.72 2yu7A5 VAL 105 HG23 -0.09 0.02 -0.15 -0.04 0.95 0.68 2yu7A5 TYR 106 H -0.10 0.15 0.16 -0.55 8.29 7.95 2yu7A5 TYR 106 HA -0.17 0.20 0.79 -0.75 4.56 4.63 2yu7A5 TYR 106 HB2 -1.53 -0.07 0.11 -0.04 3.06 1.53 2yu7A5 TYR 106 HB3 -0.59 0.10 -0.05 -0.04 2.98 2.40 2yu7A5 TYR 106 HD2 -1.58 0.01 -0.12 -0.04 7.15 5.42 2yu7A5 TYR 106 HE2 -0.21 0.01 -0.05 -0.04 6.85 6.56 2yu7A5 LEU 107 H 0.02 0.29 0.03 -0.55 8.37 8.17 2yu7A5 LEU 107 HA 0.24 0.18 0.81 -0.75 4.35 4.83 2yu7A5 LEU 107 HB2 -0.30 0.01 0.05 -0.04 1.64 1.36 2yu7A5 LEU 107 HB3 -0.15 -0.04 -0.10 -0.04 1.64 1.31 2yu7A5 LEU 107 HG 0.01 -0.01 -0.49 -0.04 1.64 1.11 2yu7A5 LEU 107 HD13 -0.09 0.04 -0.19 -0.04 0.93 0.66 2yu7A5 LEU 107 HD23 -0.42 -0.01 -0.17 -0.04 0.89 0.25 2yu7A5 ARG 108 H 0.28 0.54 0.29 -0.55 8.46 9.01 2yu7A5 ARG 108 HA 0.11 0.19 0.94 -0.75 4.34 4.83 2yu7A5 ARG 108 HB2 0.18 0.06 0.00 -0.04 1.90 2.11 2yu7A5 ARG 108 HB3 0.08 -0.02 0.08 -0.04 1.80 1.90 2yu7A5 ARG 108 HG2 -0.05 0.11 -0.28 -0.04 1.67 1.41 2yu7A5 ARG 108 HG3 0.09 -0.02 -0.26 -0.04 1.67 1.44 2yu7A5 ARG 108 HD2 -0.06 -0.01 -0.04 -0.04 3.22 3.07 2yu7A5 ARG 108 HD3 -0.33 -0.03 -0.08 -0.04 3.22 2.74 2yu7A5 GLN 109 H 0.26 0.42 0.30 -0.55 8.47 8.90 2yu7A5 GLN 109 HA 0.13 0.24 0.88 -0.75 4.36 4.85 2yu7A5 GLN 109 HB2 0.16 0.10 -0.02 -0.04 2.15 2.35 2yu7A5 GLN 109 HB3 0.10 -0.05 0.01 -0.04 2.02 2.04 2yu7A5 GLN 109 HG2 0.13 -0.01 -0.06 -0.04 2.40 2.41 2yu7A5 GLN 109 HG3 0.15 0.02 -0.17 -0.04 2.39 2.34 2yu7A5 GLN 109 HE21 0.22 -0.05 -0.14 -0.04 6.97 6.95 2yu7A5 GLN 109 HE22 0.13 0.08 -0.10 -0.04 7.69 7.75 2yu7A5 PRO 110 HA -0.94 0.08 0.42 -0.51 4.44 3.49 2yu7A5 PRO 110 HB2 0.02 -0.07 0.06 -0.04 2.28 2.25 2yu7A5 PRO 110 HB3 0.32 -0.03 0.02 -0.04 2.02 2.29 2yu7A5 PRO 110 HG2 -0.06 0.02 0.10 -0.04 2.03 2.04 2yu7A5 PRO 110 HG3 0.28 0.04 0.05 -0.04 2.03 2.36 2yu7A5 PRO 110 HD2 0.11 0.11 0.24 -0.04 3.68 4.10 2yu7A5 PRO 110 HD3 0.21 0.29 -0.13 -0.04 3.65 3.98 2yu7A5 TYR 111 H -0.28 0.61 0.41 -0.55 8.29 8.47 2yu7A5 TYR 111 HA -0.23 -0.04 0.31 -0.75 4.56 3.85 2yu7A5 TYR 111 HB2 -0.10 0.02 -0.01 -0.04 3.06 2.93 2yu7A5 TYR 111 HB3 0.07 -0.10 0.09 -0.04 2.98 3.00 2yu7A5 TYR 111 HD2 -0.05 -0.04 -0.10 -0.04 7.15 6.91 2yu7A5 TYR 111 HE2 0.02 -0.04 -0.08 -0.04 6.85 6.71 2yu7A5 TYR 112 H -0.47 0.06 0.16 -0.55 8.29 7.49 2yu7A5 TYR 112 HA -0.27 0.26 0.43 -0.75 4.56 4.22 2yu7A5 TYR 112 HB2 -0.19 -0.13 -0.14 -0.04 3.06 2.55 2yu7A5 TYR 112 HB3 -0.17 -0.01 -0.16 -0.04 2.98 2.60 2yu7A5 TYR 112 HD2 -0.08 -0.12 -0.20 -0.04 7.15 6.71 2yu7A5 TYR 112 HE2 0.05 -0.05 -0.04 -0.04 6.85 6.77 2yu7A5 SER 113 H -0.27 0.30 0.09 -0.55 8.46 8.04 2yu7A5 SER 113 HA -0.39 0.04 0.38 -0.75 4.49 3.76 2yu7A5 SER 113 HB2 -0.07 -0.04 0.07 -0.04 3.95 3.87 2yu7A5 SER 113 HB3 -0.21 0.18 0.26 -0.04 3.93 4.12 2yu7A5 GLY 114 H -0.09 0.02 -0.29 -0.55 8.43 7.52 2yu7A5 GLY 114 HA2 -0.07 0.11 0.18 -0.51 4.01 3.72 2yu7A5 GLY 114 HA3 -0.04 0.05 0.55 -0.51 4.01 4.06 2yu7A5 PRO 115 HA -0.08 0.04 0.44 -0.51 4.44 4.33 2yu7A5 PRO 115 HB2 -0.06 0.06 -0.03 -0.04 2.28 2.21 2yu7A5 PRO 115 HB3 -0.12 0.02 0.07 -0.04 2.02 1.95 2yu7A5 PRO 115 HG2 -0.03 0.02 0.08 -0.04 2.03 2.06 2yu7A5 PRO 115 HG3 -0.05 0.10 0.03 -0.04 2.03 2.07 2yu7A5 PRO 115 HD2 -0.04 0.18 0.08 -0.04 3.68 3.86 2yu7A5 PRO 115 HD3 -0.06 0.14 0.05 -0.04 3.65 3.73 2yu7A5 SER 116 H -0.03 0.22 -0.12 -0.55 8.46 7.99 2yu7A5 SER 116 HA -0.02 0.12 0.77 -0.75 4.49 4.61 2yu7A5 SER 116 HB2 -0.01 0.02 -0.03 -0.04 3.95 3.89 2yu7A5 SER 116 HB3 -0.02 0.04 -0.13 -0.04 3.93 3.77 2yu7A5 SER 117 H -0.01 0.15 0.01 -0.55 8.46 8.06 2yu7A5 SER 117 HA -0.00 0.02 0.29 -0.75 4.49 4.05 2yu7A5 SER 117 HB2 0.00 0.21 -0.04 -0.04 3.95 4.08 2yu7A5 SER 117 HB3 0.00 0.02 0.18 -0.04 3.93 4.10 2yu7A5 GLY 118 H -0.01 -0.01 -0.26 -0.55 8.43 7.61 2yu7A5 GLY 118 HA2 0.01 0.17 0.23 -0.51 4.01 3.90 2yu7A5 GLY 118 HA3 -0.00 0.14 0.13 -0.51 4.01 3.76