============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 21 0.840 1.626 0.512 -8.593 -99.200 -91.000 TYR 43 0.840 10.088 -5.803 -3.800 -99.200 -91.000 TRP 55 1.040 -6.528 -4.893 -8.654 -99.200 -91.000 TRP6 55 1.020 -7.083 -3.779 -10.659 -99.200 -91.000 TYR 61 0.840 -9.094 -2.878 3.975 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yu3A1 GLY 1 HA2 0.00 -0.01 0.15 -0.51 4.01 3.64 2yu3A1 GLY 1 HA3 0.00 -0.03 0.19 -0.51 4.01 3.66 2yu3A1 SER 2 H 0.00 0.13 0.08 -0.55 8.46 8.12 2yu3A1 SER 2 HA 0.00 0.11 0.79 -0.75 4.49 4.64 2yu3A1 SER 2 HB2 0.00 -0.06 -0.09 -0.04 3.95 3.76 2yu3A1 SER 2 HB3 0.00 0.02 0.03 -0.04 3.93 3.94 2yu3A1 SER 3 H 0.00 0.09 0.15 -0.55 8.46 8.15 2yu3A1 SER 3 HA 0.00 0.12 0.47 -0.75 4.49 4.33 2yu3A1 SER 3 HB2 0.00 -0.13 0.19 -0.04 3.95 3.97 2yu3A1 SER 3 HB3 0.00 0.11 0.05 -0.04 3.93 4.05 2yu3A1 GLY 4 H 0.00 -0.03 0.04 -0.55 8.43 7.90 2yu3A1 GLY 4 HA2 -0.00 -0.02 0.25 -0.51 4.01 3.73 2yu3A1 GLY 4 HA3 -0.00 0.04 0.28 -0.51 4.01 3.82 2yu3A1 SER 5 H -0.00 0.04 0.11 -0.55 8.46 8.07 2yu3A1 SER 5 HA -0.00 -0.03 0.38 -0.75 4.49 4.09 2yu3A1 SER 5 HB2 -0.00 0.00 -0.04 -0.04 3.95 3.88 2yu3A1 SER 5 HB3 -0.00 0.17 0.14 -0.04 3.93 4.20 2yu3A1 SER 6 H -0.00 0.12 -0.01 -0.55 8.46 8.02 2yu3A1 SER 6 HA -0.00 0.17 0.88 -0.75 4.49 4.78 2yu3A1 SER 6 HB2 -0.00 -0.07 0.00 -0.04 3.95 3.84 2yu3A1 SER 6 HB3 -0.00 -0.01 -0.03 -0.04 3.93 3.85 2yu3A1 GLY 7 H -0.00 0.16 0.06 -0.55 8.43 8.10 2yu3A1 GLY 7 HA2 -0.00 0.01 0.31 -0.51 4.01 3.82 2yu3A1 GLY 7 HA3 -0.00 0.14 0.61 -0.51 4.01 4.25 2yu3A1 GLY 8 H -0.00 0.09 0.01 -0.55 8.43 7.98 2yu3A1 GLY 8 HA2 -0.00 0.10 0.41 -0.51 4.01 4.01 2yu3A1 GLY 8 HA3 -0.00 0.07 0.36 -0.51 4.01 3.93 2yu3A1 GLN 9 H -0.00 0.23 0.15 -0.55 8.47 8.29 2yu3A1 GLN 9 HA -0.01 0.13 0.68 -0.75 4.36 4.41 2yu3A1 GLN 9 HB2 -0.00 0.08 -0.25 -0.04 2.15 1.93 2yu3A1 GLN 9 HB3 -0.01 -0.01 -0.04 -0.04 2.02 1.92 2yu3A1 GLN 9 HG2 -0.01 -0.03 -0.08 -0.04 2.40 2.24 2yu3A1 GLN 9 HG3 -0.01 0.06 0.07 -0.04 2.39 2.47 2yu3A1 GLN 9 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 2yu3A1 GLN 9 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.61 2yu3A1 LEU 10 H -0.01 0.26 0.13 -0.55 8.37 8.21 2yu3A1 LEU 10 HA -0.01 0.16 0.89 -0.75 4.35 4.63 2yu3A1 LEU 10 HB2 -0.01 -0.00 0.07 -0.04 1.64 1.66 2yu3A1 LEU 10 HB3 -0.01 -0.01 -0.03 -0.04 1.64 1.55 2yu3A1 LEU 10 HG -0.01 0.03 -0.24 -0.04 1.64 1.37 2yu3A1 LEU 10 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.84 2yu3A1 LEU 10 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 2yu3A1 ASP 11 H -0.01 0.20 0.00 -0.55 8.40 8.05 2yu3A1 ASP 11 HA -0.01 0.20 0.92 -0.75 4.63 4.99 2yu3A1 ASP 11 HB2 -0.01 -0.02 -0.13 -0.04 2.71 2.51 2yu3A1 ASP 11 HB3 -0.01 -0.00 0.17 -0.04 2.70 2.82 2yu3A1 LEU 12 H -0.02 0.15 -0.01 -0.55 8.37 7.94 2yu3A1 LEU 12 HA -0.02 0.15 0.71 -0.75 4.35 4.44 2yu3A1 LEU 12 HB2 -0.02 -0.03 0.05 -0.04 1.64 1.60 2yu3A1 LEU 12 HB3 -0.03 0.05 -0.08 -0.04 1.64 1.53 2yu3A1 LEU 12 HG -0.03 0.01 -0.01 -0.04 1.64 1.57 2yu3A1 LEU 12 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 2yu3A1 LEU 12 HD23 -0.05 0.03 0.04 -0.04 0.89 0.87 2yu3A1 LEU 13 H -0.03 0.18 0.16 -0.55 8.37 8.13 2yu3A1 LEU 13 HA -0.02 0.18 0.93 -0.75 4.35 4.68 2yu3A1 LEU 13 HB2 -0.02 0.02 -0.09 -0.04 1.64 1.51 2yu3A1 LEU 13 HB3 -0.03 0.02 -0.06 -0.04 1.64 1.54 2yu3A1 LEU 13 HG -0.02 -0.07 0.09 -0.04 1.64 1.60 2yu3A1 LEU 13 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.86 2yu3A1 LEU 13 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 2yu3A1 ARG 14 H -0.02 0.14 0.12 -0.55 8.46 8.15 2yu3A1 ARG 14 HA -0.03 0.00 0.44 -0.75 4.34 4.00 2yu3A1 ARG 14 HB2 -0.02 -0.01 0.19 -0.04 1.90 2.02 2yu3A1 ARG 14 HB3 -0.02 0.03 -0.00 -0.04 1.80 1.77 2yu3A1 ARG 14 HG2 -0.02 -0.02 0.06 -0.04 1.67 1.65 2yu3A1 ARG 14 HG3 -0.02 0.01 0.06 -0.04 1.67 1.69 2yu3A1 ARG 14 HD2 -0.02 0.02 0.00 -0.04 3.22 3.18 2yu3A1 ARG 14 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 2yu3A1 SER 15 H -0.05 0.18 0.31 -0.55 8.46 8.35 2yu3A1 SER 15 HA -0.04 0.15 0.71 -0.75 4.49 4.55 2yu3A1 SER 15 HB2 -0.06 -0.01 0.11 -0.04 3.95 3.94 2yu3A1 SER 15 HB3 -0.05 0.10 -0.24 -0.04 3.93 3.69 2yu3A1 ASN 16 H -0.06 0.23 0.16 -0.55 8.53 8.31 2yu3A1 ASN 16 HA -0.09 0.16 0.97 -0.75 4.76 5.05 2yu3A1 ASN 16 HB2 -0.03 0.02 0.04 -0.04 2.88 2.88 2yu3A1 ASN 16 HB3 -0.03 -0.03 -0.02 -0.04 2.79 2.67 2yu3A1 ASN 16 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 2yu3A1 ASN 16 HD22 -0.01 0.04 -0.04 -0.04 7.74 7.69 2yu3A1 THR 17 H -0.21 0.13 0.14 -0.55 8.28 7.80 2yu3A1 THR 17 HA -0.25 0.16 0.67 -0.75 4.39 4.22 2yu3A1 THR 17 HB -1.11 -0.01 0.09 -0.04 4.32 3.24 2yu3A1 THR 17 HG23 -1.04 -0.01 -0.05 -0.04 1.22 0.08 2yu3A1 GLY 18 H -0.01 0.13 0.12 -0.55 8.43 8.13 2yu3A1 GLY 18 HA2 0.12 0.07 0.26 -0.51 4.01 3.95 2yu3A1 GLY 18 HA3 0.19 0.11 0.94 -0.51 4.01 4.74 2yu3A1 LEU 19 H 0.31 0.10 0.21 -0.55 8.37 8.44 2yu3A1 LEU 19 HA 0.17 0.20 1.04 -0.75 4.35 5.00 2yu3A1 LEU 19 HB2 0.17 -0.07 0.10 -0.04 1.64 1.80 2yu3A1 LEU 19 HB3 0.02 0.16 -0.00 -0.04 1.64 1.77 2yu3A1 LEU 19 HG 0.07 0.05 -0.00 -0.04 1.64 1.72 2yu3A1 LEU 19 HD13 0.07 -0.00 -0.04 -0.04 0.93 0.92 2yu3A1 LEU 19 HD23 -0.08 0.01 0.00 -0.04 0.89 0.78 2yu3A1 LEU 20 H -0.27 0.28 0.30 -0.55 8.37 8.13 2yu3A1 LEU 20 HA -0.55 0.05 0.75 -0.75 4.35 3.84 2yu3A1 LEU 20 HB2 -1.25 -0.11 -0.01 -0.04 1.64 0.24 2yu3A1 LEU 20 HB3 -0.48 0.24 0.07 -0.04 1.64 1.42 2yu3A1 LEU 20 HG -0.41 0.07 -0.11 -0.04 1.64 1.15 2yu3A1 LEU 20 HD13 -1.19 0.03 -0.36 -0.04 0.93 -0.64 2yu3A1 LEU 20 HD23 -0.41 0.03 -0.11 -0.04 0.89 0.36 2yu3A1 TYR 21 H -0.15 0.30 0.17 -0.55 8.29 8.07 2yu3A1 TYR 21 HA -0.12 0.09 0.95 -0.75 4.56 4.73 2yu3A1 TYR 21 HB2 -0.08 0.14 0.04 -0.04 3.06 3.13 2yu3A1 TYR 21 HB3 -0.08 -0.00 -0.02 -0.04 2.98 2.84 2yu3A1 TYR 21 HD2 -0.04 -0.02 -0.24 -0.04 7.15 6.81 2yu3A1 TYR 21 HE2 -0.00 0.01 -0.08 -0.04 6.85 6.74 2yu3A1 ARG 22 H 0.04 0.33 0.22 -0.55 8.46 8.49 2yu3A1 ARG 22 HA -0.06 0.09 0.63 -0.75 4.34 4.24 2yu3A1 ARG 22 HB2 -0.09 0.00 -0.13 -0.04 1.90 1.65 2yu3A1 ARG 22 HB3 -0.06 0.14 0.03 -0.04 1.80 1.87 2yu3A1 ARG 22 HG2 -0.08 0.02 0.13 -0.04 1.67 1.70 2yu3A1 ARG 22 HG3 -0.11 -0.02 -0.19 -0.04 1.67 1.31 2yu3A1 ARG 22 HD2 -0.07 -0.03 0.03 -0.04 3.22 3.11 2yu3A1 ARG 22 HD3 -0.07 -0.05 -0.02 -0.04 3.22 3.04 2yu3A1 ILE 23 H -0.10 0.26 0.13 -0.55 8.25 7.99 2yu3A1 ILE 23 HA -0.09 -0.02 0.71 -0.75 4.18 4.02 2yu3A1 ILE 23 HB -0.22 0.16 0.04 -0.04 1.89 1.83 2yu3A1 ILE 23 HG12 -0.14 0.02 0.11 -0.04 1.49 1.44 2yu3A1 ILE 23 HG13 -0.07 -0.01 -0.06 -0.04 1.21 1.02 2yu3A1 ILE 23 HG23 -0.65 -0.01 -0.27 -0.04 0.93 -0.03 2yu3A1 ILE 23 HD13 -0.08 0.06 -0.00 -0.04 0.88 0.82 2yu3A1 LYS 24 H 0.07 0.42 0.39 -0.55 8.42 8.75 2yu3A1 LYS 24 HA 0.01 0.05 0.82 -0.75 4.32 4.44 2yu3A1 LYS 24 HB2 0.05 -0.13 -0.47 -0.04 1.87 1.28 2yu3A1 LYS 24 HB3 0.05 0.07 -0.07 -0.04 1.79 1.80 2yu3A1 LYS 24 HG2 0.01 -0.05 -0.08 -0.04 1.46 1.29 2yu3A1 LYS 24 HG3 0.01 0.04 -0.34 -0.04 1.46 1.13 2yu3A1 LYS 24 HD2 0.02 0.13 -0.10 -0.04 1.69 1.70 2yu3A1 LYS 24 HD3 0.02 -0.06 -0.13 -0.04 1.68 1.47 2yu3A1 LYS 24 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.87 2yu3A1 LYS 24 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2yu3A1 ASP 25 H 0.01 0.11 0.10 -0.55 8.40 8.07 2yu3A1 ASP 25 HA 0.02 0.01 0.33 -0.75 4.63 4.23 2yu3A1 ASP 25 HB2 0.03 0.21 -0.45 -0.04 2.71 2.46 2yu3A1 ASP 25 HB3 0.03 -0.32 0.15 -0.04 2.70 2.52 2yu3A1 SER 26 H 0.03 0.07 0.10 -0.55 8.46 8.10 2yu3A1 SER 26 HA 0.07 0.28 0.73 -0.75 4.49 4.82 2yu3A1 SER 26 HB2 0.03 0.03 0.17 -0.04 3.95 4.14 2yu3A1 SER 26 HB3 0.02 0.05 -0.12 -0.04 3.93 3.84 2yu3A1 GLN 27 H 0.04 0.04 -0.06 -0.55 8.47 7.94 2yu3A1 GLN 27 HA 0.02 0.25 0.83 -0.75 4.36 4.70 2yu3A1 GLN 27 HB2 0.01 -0.11 0.11 -0.04 2.15 2.12 2yu3A1 GLN 27 HB3 0.01 0.04 0.00 -0.04 2.02 2.03 2yu3A1 GLN 27 HG2 0.02 0.04 -0.61 -0.04 2.40 1.81 2yu3A1 GLN 27 HG3 0.01 -0.02 -0.07 -0.04 2.39 2.27 2yu3A1 GLN 27 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 2yu3A1 GLN 27 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 2yu3A1 ASN 28 H 0.02 0.04 0.09 -0.55 8.53 8.13 2yu3A1 ASN 28 HA 0.00 0.09 0.50 -0.75 4.76 4.59 2yu3A1 ASN 28 HB2 0.01 -0.04 0.21 -0.04 2.88 3.01 2yu3A1 ASN 28 HB3 0.01 0.08 0.20 -0.04 2.79 3.04 2yu3A1 ASN 28 HD21 -0.00 0.02 0.01 -0.04 7.03 7.02 2yu3A1 ASN 28 HD22 -0.00 0.00 -0.01 -0.04 7.74 7.69 2yu3A1 ALA 29 H -0.01 0.57 0.03 -0.55 8.40 8.44 2yu3A1 ALA 29 HA -0.07 -0.05 0.47 -0.75 4.34 3.94 2yu3A1 ALA 29 HB3 -0.02 0.02 -0.15 -0.04 1.41 1.22 2yu3A1 GLY 30 H -0.09 0.01 0.12 -0.55 8.43 7.91 2yu3A1 GLY 30 HA2 -0.14 0.05 0.29 -0.51 4.01 3.70 2yu3A1 GLY 30 HA3 -0.07 0.15 0.49 -0.51 4.01 4.07 2yu3A1 LYS 31 H -0.09 -0.12 0.19 -0.55 8.42 7.85 2yu3A1 LYS 31 HA -0.04 0.25 0.96 -0.75 4.32 4.73 2yu3A1 LYS 31 HB2 -0.03 0.11 0.06 -0.04 1.87 1.96 2yu3A1 LYS 31 HB3 -0.03 0.01 -0.04 -0.04 1.79 1.68 2yu3A1 LYS 31 HG2 -0.05 -0.27 0.17 -0.04 1.46 1.26 2yu3A1 LYS 31 HG3 -0.03 0.15 0.01 -0.04 1.46 1.55 2yu3A1 LYS 31 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.64 2yu3A1 LYS 31 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.54 2yu3A1 LYS 31 HE2 -0.01 0.06 -0.01 -0.04 2.99 2.99 2yu3A1 LYS 31 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 2yu3A1 MET 32 H -0.07 -0.14 0.15 -0.55 8.47 7.86 2yu3A1 MET 32 HA -0.05 -0.02 0.30 -0.75 4.52 3.99 2yu3A1 MET 32 HB2 -0.04 0.27 -0.15 -0.04 2.15 2.18 2yu3A1 MET 32 HB3 -0.04 -0.10 0.06 -0.04 2.03 1.91 2yu3A1 MET 32 HG2 -0.13 -0.08 -0.07 -0.04 2.63 2.31 2yu3A1 MET 32 HG3 -0.09 0.06 -0.35 -0.04 2.56 2.15 2yu3A1 MET 32 HE3 -0.10 -0.01 -0.16 -0.04 2.10 1.78 2yu3A1 LYS 33 H -0.02 0.03 -0.03 -0.55 8.42 7.85 2yu3A1 LYS 33 HA -0.01 0.19 0.54 -0.75 4.32 4.29 2yu3A1 LYS 33 HB2 -0.01 0.11 -0.31 -0.04 1.87 1.61 2yu3A1 LYS 33 HB3 -0.01 -0.19 0.05 -0.04 1.79 1.60 2yu3A1 LYS 33 HG2 -0.00 -0.02 -0.04 -0.04 1.46 1.35 2yu3A1 LYS 33 HG3 -0.01 -0.01 -0.11 -0.04 1.46 1.30 2yu3A1 LYS 33 HD2 -0.01 0.00 0.06 -0.04 1.69 1.70 2yu3A1 LYS 33 HD3 -0.01 0.13 0.07 -0.04 1.68 1.82 2yu3A1 LYS 33 HE2 -0.01 0.01 0.00 -0.04 2.99 2.96 2yu3A1 LYS 33 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2yu3A1 GLY 34 H -0.01 0.05 0.07 -0.55 8.43 7.99 2yu3A1 GLY 34 HA2 -0.00 0.14 0.40 -0.51 4.01 4.04 2yu3A1 GLY 34 HA3 -0.00 -0.07 0.41 -0.51 4.01 3.84 2yu3A1 SER 35 H -0.00 0.07 0.09 -0.55 8.46 8.06 2yu3A1 SER 35 HA -0.00 0.07 0.39 -0.75 4.49 4.19 2yu3A1 SER 35 HB2 -0.00 0.04 0.05 -0.04 3.95 4.01 2yu3A1 SER 35 HB3 -0.00 -0.28 -0.15 -0.04 3.93 3.46 2yu3A1 ASP 36 H -0.01 0.06 0.20 -0.55 8.40 8.11 2yu3A1 ASP 36 HA -0.01 0.28 0.70 -0.75 4.63 4.84 2yu3A1 ASP 36 HB2 -0.01 -0.09 0.21 -0.04 2.71 2.78 2yu3A1 ASP 36 HB3 -0.01 0.06 0.00 -0.04 2.70 2.71 2yu3A1 ASN 37 H -0.00 0.09 0.18 -0.55 8.53 8.25 2yu3A1 ASN 37 HA 0.00 0.25 0.72 -0.75 4.76 4.97 2yu3A1 ASN 37 HB2 -0.00 -0.04 0.14 -0.04 2.88 2.94 2yu3A1 ASN 37 HB3 0.00 0.10 0.00 -0.04 2.79 2.85 2yu3A1 ASN 37 HD21 -0.00 0.03 0.00 -0.04 7.03 7.02 2yu3A1 ASN 37 HD22 -0.00 0.05 -0.01 -0.04 7.74 7.74 2yu3A1 GLN 38 H -0.00 0.05 0.07 -0.55 8.47 8.04 2yu3A1 GLN 38 HA 0.00 0.20 0.33 -0.75 4.36 4.13 2yu3A1 GLN 38 HB2 -0.00 -0.07 0.13 -0.04 2.15 2.17 2yu3A1 GLN 38 HB3 -0.00 0.02 -0.09 -0.04 2.02 1.90 2yu3A1 GLN 38 HG2 -0.00 0.01 0.02 -0.04 2.40 2.39 2yu3A1 GLN 38 HG3 -0.00 0.07 0.06 -0.04 2.39 2.47 2yu3A1 GLN 38 HE21 -0.00 0.07 -0.00 -0.04 6.97 6.99 2yu3A1 GLN 38 HE22 -0.00 0.05 -0.01 -0.04 7.69 7.69 2yu3A1 GLU 39 H 0.00 -0.03 -0.91 -0.55 8.60 7.12 2yu3A1 GLU 39 HA 0.02 0.14 0.65 -0.75 4.29 4.35 2yu3A1 GLU 39 HB2 -0.00 0.09 -0.22 -0.04 2.09 1.91 2yu3A1 GLU 39 HB3 0.01 0.09 -0.17 -0.04 1.99 1.87 2yu3A1 GLU 39 HG2 0.02 0.00 0.00 -0.04 2.34 2.32 2yu3A1 GLU 39 HG3 0.01 -0.04 -0.06 -0.04 2.34 2.21 2yu3A1 LYS 40 H 0.01 0.21 -0.29 -0.55 8.42 7.79 2yu3A1 LYS 40 HA 0.03 0.02 0.34 -0.75 4.32 3.96 2yu3A1 LYS 40 HB2 0.00 0.06 0.30 -0.04 1.87 2.19 2yu3A1 LYS 40 HB3 0.01 0.00 -0.01 -0.04 1.79 1.75 2yu3A1 LYS 40 HG2 -0.03 -0.07 0.02 -0.04 1.46 1.34 2yu3A1 LYS 40 HG3 -0.02 0.21 0.11 -0.04 1.46 1.72 2yu3A1 LYS 40 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.60 2yu3A1 LYS 40 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2yu3A1 LYS 40 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.87 2yu3A1 LYS 40 HE3 -0.03 0.02 -0.05 -0.04 2.99 2.89 2yu3A1 LEU 41 H 0.02 0.42 -0.48 -0.55 8.37 7.78 2yu3A1 LEU 41 HA 0.03 0.10 0.42 -0.75 4.35 4.14 2yu3A1 LEU 41 HB2 0.01 0.01 0.02 -0.04 1.64 1.64 2yu3A1 LEU 41 HB3 0.01 0.04 -0.04 -0.04 1.64 1.61 2yu3A1 LEU 41 HG 0.01 -0.04 -0.05 -0.04 1.64 1.52 2yu3A1 LEU 41 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 2yu3A1 LEU 41 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 2yu3A1 VAL 42 H 0.04 0.24 -0.45 -0.55 8.24 7.52 2yu3A1 VAL 42 HA 0.01 0.14 0.56 -0.75 4.13 4.08 2yu3A1 VAL 42 HB 0.03 0.04 0.13 -0.04 2.12 2.29 2yu3A1 VAL 42 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 2yu3A1 VAL 42 HG23 -0.00 0.03 0.05 -0.04 0.95 0.99 2yu3A1 TYR 43 H 0.14 0.59 0.04 -0.55 8.29 8.51 2yu3A1 TYR 43 HA -0.00 -0.01 0.27 -0.75 4.56 4.07 2yu3A1 TYR 43 HB2 -0.00 -0.02 0.03 -0.04 3.06 3.02 2yu3A1 TYR 43 HB3 -0.00 0.10 -0.02 -0.04 2.98 3.01 2yu3A1 TYR 43 HD2 0.00 -0.02 -0.19 -0.04 7.15 6.91 2yu3A1 TYR 43 HE2 0.01 0.08 -0.11 -0.04 6.85 6.78 2yu3A1 GLN 44 H 0.11 0.26 -0.74 -0.55 8.47 7.56 2yu3A1 GLN 44 HA 0.08 0.06 0.39 -0.75 4.36 4.14 2yu3A1 GLN 44 HB2 0.05 0.12 0.04 -0.04 2.15 2.32 2yu3A1 GLN 44 HB3 0.04 -0.02 -0.07 -0.04 2.02 1.93 2yu3A1 GLN 44 HG2 0.10 0.05 0.03 -0.04 2.40 2.54 2yu3A1 GLN 44 HG3 0.05 -0.03 -0.01 -0.04 2.39 2.36 2yu3A1 GLN 44 HE21 0.16 -0.03 -0.09 -0.04 6.97 6.98 2yu3A1 GLN 44 HE22 0.08 0.01 -0.02 -0.04 7.69 7.71 2yu3A1 ILE 45 H 0.01 0.34 -0.21 -0.55 8.25 7.84 2yu3A1 ILE 45 HA 0.00 0.07 0.42 -0.75 4.18 3.92 2yu3A1 ILE 45 HB -0.00 0.05 0.13 -0.04 1.89 2.04 2yu3A1 ILE 45 HG12 0.02 -0.04 -0.02 -0.04 1.49 1.41 2yu3A1 ILE 45 HG13 0.02 0.15 0.11 -0.04 1.21 1.45 2yu3A1 ILE 45 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.77 2yu3A1 ILE 45 HD13 0.02 0.01 -0.12 -0.04 0.88 0.75 2yu3A1 ILE 46 H -0.07 0.56 -0.16 -0.55 8.25 8.04 2yu3A1 ILE 46 HA -0.06 0.03 0.36 -0.75 4.18 3.76 2yu3A1 ILE 46 HB -0.22 0.07 -0.05 -0.04 1.89 1.65 2yu3A1 ILE 46 HG12 -0.05 -0.03 -0.13 -0.04 1.49 1.25 2yu3A1 ILE 46 HG13 -0.06 0.16 -0.08 -0.04 1.21 1.18 2yu3A1 ILE 46 HG23 -0.08 -0.01 -0.29 -0.04 0.93 0.51 2yu3A1 ILE 46 HD13 -0.08 -0.03 -0.20 -0.04 0.88 0.53 2yu3A1 GLU 47 H -0.20 0.50 -0.30 -0.55 8.60 8.05 2yu3A1 GLU 47 HA -0.20 0.00 0.47 -0.75 4.29 3.81 2yu3A1 GLU 47 HB2 -0.41 0.02 0.11 -0.04 2.09 1.78 2yu3A1 GLU 47 HB3 -0.08 0.08 0.16 -0.04 1.99 2.12 2yu3A1 GLU 47 HG2 -0.04 -0.05 -0.04 -0.04 2.34 2.17 2yu3A1 GLU 47 HG3 0.01 0.01 -0.00 -0.04 2.34 2.32 2yu3A1 ASP 48 H -0.05 0.44 -0.25 -0.55 8.40 8.00 2yu3A1 ASP 48 HA -0.01 0.02 0.35 -0.75 4.63 4.24 2yu3A1 ASP 48 HB2 0.00 0.00 0.10 -0.04 2.71 2.77 2yu3A1 ASP 48 HB3 -0.01 0.12 0.11 -0.04 2.70 2.89 2yu3A1 ALA 49 H -0.04 0.22 -0.69 -0.55 8.40 7.35 2yu3A1 ALA 49 HA -0.01 0.05 0.34 -0.75 4.34 3.97 2yu3A1 ALA 49 HB3 -0.03 0.07 -0.16 -0.04 1.41 1.25 2yu3A1 GLY 50 H -0.05 0.34 -0.31 -0.55 8.43 7.87 2yu3A1 GLY 50 HA2 -0.04 0.09 0.36 -0.51 4.01 3.90 2yu3A1 GLY 50 HA3 -0.02 -0.01 0.43 -0.51 4.01 3.89 2yu3A1 ASN 51 H -0.02 0.16 0.31 -0.55 8.53 8.43 2yu3A1 ASN 51 HA -0.04 0.16 0.68 -0.75 4.76 4.80 2yu3A1 ASN 51 HB2 -0.02 -0.02 0.10 -0.04 2.88 2.90 2yu3A1 ASN 51 HB3 -0.02 0.01 0.07 -0.04 2.79 2.81 2yu3A1 ASN 51 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 2yu3A1 ASN 51 HD22 -0.03 -0.01 0.01 -0.04 7.74 7.67 2yu3A1 LYS 52 H -0.02 0.28 0.14 -0.55 8.42 8.27 2yu3A1 LYS 52 HA -0.02 0.00 0.44 -0.75 4.32 3.99 2yu3A1 LYS 52 HB2 -0.00 0.11 0.12 -0.04 1.87 2.06 2yu3A1 LYS 52 HB3 0.01 -0.05 0.13 -0.04 1.79 1.84 2yu3A1 LYS 52 HG2 -0.00 -0.11 0.10 -0.04 1.46 1.41 2yu3A1 LYS 52 HG3 -0.00 0.11 0.16 -0.04 1.46 1.68 2yu3A1 LYS 52 HD2 0.01 -0.01 0.05 -0.04 1.69 1.71 2yu3A1 LYS 52 HD3 0.03 -0.00 0.06 -0.04 1.68 1.72 2yu3A1 LYS 52 HE2 0.02 0.01 0.04 -0.04 2.99 3.01 2yu3A1 LYS 52 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2yu3A1 GLY 53 H -0.06 0.05 -0.75 -0.55 8.43 7.13 2yu3A1 GLY 53 HA2 -0.09 0.07 0.36 -0.51 4.01 3.85 2yu3A1 GLY 53 HA3 -0.16 0.06 0.29 -0.51 4.01 3.68 2yu3A1 ILE 54 H -0.08 0.52 0.28 -0.55 8.25 8.42 2yu3A1 ILE 54 HA 0.02 0.19 0.96 -0.75 4.18 4.60 2yu3A1 ILE 54 HB 0.01 0.12 -0.13 -0.04 1.89 1.85 2yu3A1 ILE 54 HG12 0.07 -0.13 -0.13 -0.04 1.49 1.27 2yu3A1 ILE 54 HG13 0.14 -0.12 0.09 -0.04 1.21 1.28 2yu3A1 ILE 54 HG23 0.00 -0.00 -0.12 -0.04 0.93 0.76 2yu3A1 ILE 54 HD13 0.06 0.04 -0.14 -0.04 0.88 0.80 2yu3A1 TRP 55 H 0.33 0.18 0.17 -0.55 7.97 8.10 2yu3A1 TRP 55 HA 0.08 0.35 0.70 -0.75 4.62 5.00 2yu3A1 TRP 55 HB2 0.01 -0.13 0.14 -0.04 3.23 3.21 2yu3A1 TRP 55 HB3 0.03 -0.00 0.03 -0.04 3.23 3.25 2yu3A1 TRP 55 HD1 0.01 -0.01 0.08 -0.04 7.22 7.26 2yu3A1 TRP 55 HE1 0.00 0.11 -0.01 -0.04 10.20 10.25 2yu3A1 TRP 55 HE3 0.03 -0.06 -0.57 -0.04 7.59 6.95 2yu3A1 TRP 55 HZ2 -0.00 0.09 -0.03 -0.04 7.44 7.45 2yu3A1 TRP 55 HZ3 0.00 0.22 -0.16 -0.04 7.13 7.15 2yu3A1 TRP 55 HH2 -0.00 0.00 -0.03 -0.04 7.19 7.12 2yu3A1 SER 56 H 0.31 0.57 0.30 -0.55 8.46 9.09 2yu3A1 SER 56 HA 0.04 0.08 0.31 -0.75 4.49 4.17 2yu3A1 SER 56 HB2 0.10 0.06 0.08 -0.04 3.95 4.15 2yu3A1 SER 56 HB3 0.20 -0.06 0.20 -0.04 3.93 4.22 2yu3A1 ARG 57 H 0.22 0.06 -0.39 -0.55 8.46 7.80 2yu3A1 ARG 57 HA 0.07 0.12 0.51 -0.75 4.34 4.29 2yu3A1 ARG 57 HB2 0.04 0.14 0.14 -0.04 1.90 2.19 2yu3A1 ARG 57 HB3 0.03 -0.05 0.06 -0.04 1.80 1.80 2yu3A1 ARG 57 HG2 -0.08 0.00 -0.08 -0.04 1.67 1.47 2yu3A1 ARG 57 HG3 0.00 -0.03 0.08 -0.04 1.67 1.68 2yu3A1 ARG 57 HD2 -0.01 0.03 0.08 -0.04 3.22 3.27 2yu3A1 ARG 57 HD3 -0.08 0.04 0.07 -0.04 3.22 3.21 2yu3A1 ASP 58 H 0.18 0.09 -0.15 -0.55 8.40 7.97 2yu3A1 ASP 58 HA 0.07 0.11 0.50 -0.75 4.63 4.55 2yu3A1 ASP 58 HB2 0.22 -0.04 0.22 -0.04 2.71 3.07 2yu3A1 ASP 58 HB3 0.12 0.08 -0.01 -0.04 2.70 2.84 2yu3A1 VAL 59 H 0.11 0.61 -0.06 -0.55 8.24 8.35 2yu3A1 VAL 59 HA 0.05 0.06 0.28 -0.75 4.13 3.76 2yu3A1 VAL 59 HB 0.01 0.02 -0.09 -0.04 2.12 2.03 2yu3A1 VAL 59 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 2yu3A1 VAL 59 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.81 2yu3A1 ARG 60 H 0.08 0.16 -0.90 -0.55 8.46 7.25 2yu3A1 ARG 60 HA 0.03 0.01 0.50 -0.75 4.34 4.13 2yu3A1 ARG 60 HB2 0.05 0.13 0.14 -0.04 1.90 2.18 2yu3A1 ARG 60 HB3 0.10 0.14 0.16 -0.04 1.80 2.16 2yu3A1 ARG 60 HG2 0.05 0.02 0.02 -0.04 1.67 1.72 2yu3A1 ARG 60 HG3 0.04 -0.11 0.00 -0.04 1.67 1.56 2yu3A1 ARG 60 HD2 0.06 -0.16 0.01 -0.04 3.22 3.08 2yu3A1 ARG 60 HD3 0.08 -0.00 0.03 -0.04 3.22 3.29 2yu3A1 TYR 61 H 0.20 0.41 -0.05 -0.55 8.29 8.30 2yu3A1 TYR 61 HA 0.01 0.04 0.46 -0.75 4.56 4.31 2yu3A1 TYR 61 HB2 0.02 0.12 0.27 -0.04 3.06 3.42 2yu3A1 TYR 61 HB3 0.01 0.01 0.07 -0.04 2.98 3.04 2yu3A1 TYR 61 HD2 0.01 -0.00 -0.01 -0.04 7.15 7.11 2yu3A1 TYR 61 HE2 0.00 -0.01 -0.00 -0.04 6.85 6.80 2yu3A1 LYS 62 H 0.14 0.48 -0.05 -0.55 8.42 8.43 2yu3A1 LYS 62 HA 0.03 0.07 0.39 -0.75 4.32 4.06 2yu3A1 LYS 62 HB2 0.05 0.01 0.02 -0.04 1.87 1.91 2yu3A1 LYS 62 HB3 0.04 0.01 0.01 -0.04 1.79 1.80 2yu3A1 LYS 62 HG2 0.08 -0.01 -0.00 -0.04 1.46 1.49 2yu3A1 LYS 62 HG3 0.10 0.05 0.00 -0.04 1.46 1.56 2yu3A1 LYS 62 HD2 0.06 -0.03 -0.05 -0.04 1.69 1.62 2yu3A1 LYS 62 HD3 0.04 0.01 -0.03 -0.04 1.68 1.65 2yu3A1 LYS 62 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 2yu3A1 LYS 62 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.97 2yu3A1 SER 63 H 0.03 0.18 -0.55 -0.55 8.46 7.58 2yu3A1 SER 63 HA 0.00 0.08 0.48 -0.75 4.49 4.29 2yu3A1 SER 63 HB2 0.01 0.05 0.21 -0.04 3.95 4.18 2yu3A1 SER 63 HB3 0.00 -0.13 0.00 -0.04 3.93 3.76 2yu3A1 ASN 64 H -0.02 0.32 -0.34 -0.55 8.53 7.95 2yu3A1 ASN 64 HA -0.09 0.02 0.32 -0.75 4.76 4.25 2yu3A1 ASN 64 HB2 -0.06 0.06 -0.34 -0.04 2.88 2.51 2yu3A1 ASN 64 HB3 -0.04 0.05 0.21 -0.04 2.79 2.97 2yu3A1 ASN 64 HD21 -0.06 0.03 -0.01 -0.04 7.03 6.95 2yu3A1 ASN 64 HD22 -0.07 -0.06 0.02 -0.04 7.74 7.59 2yu3A1 LEU 65 H -0.01 0.27 -0.11 -0.55 8.37 7.98 2yu3A1 LEU 65 HA -0.01 0.23 0.95 -0.75 4.35 4.76 2yu3A1 LEU 65 HB2 -0.00 -0.09 -0.01 -0.04 1.64 1.49 2yu3A1 LEU 65 HB3 -0.00 -0.08 0.06 -0.04 1.64 1.58 2yu3A1 LEU 65 HG -0.01 0.10 -0.45 -0.04 1.64 1.24 2yu3A1 LEU 65 HD13 -0.00 -0.04 -0.04 -0.04 0.93 0.80 2yu3A1 LEU 65 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.74 2yu3A1 PRO 66 HA 0.01 0.16 0.45 -0.51 4.44 4.55 2yu3A1 PRO 66 HB2 0.01 -0.14 0.07 -0.04 2.28 2.17 2yu3A1 PRO 66 HB3 0.00 0.15 0.13 -0.04 2.02 2.26 2yu3A1 PRO 66 HG2 0.00 -0.13 0.07 -0.04 2.03 1.93 2yu3A1 PRO 66 HG3 -0.00 0.14 0.09 -0.04 2.03 2.22 2yu3A1 PRO 66 HD2 -0.00 0.08 0.25 -0.04 3.68 3.96 2yu3A1 PRO 66 HD3 -0.01 0.29 0.20 -0.04 3.65 4.10 2yu3A1 LEU 67 H 0.02 0.24 0.18 -0.55 8.37 8.26 2yu3A1 LEU 67 HA 0.02 0.09 0.38 -0.75 4.35 4.08 2yu3A1 LEU 67 HB2 0.02 0.05 0.02 -0.04 1.64 1.68 2yu3A1 LEU 67 HB3 0.02 0.08 0.14 -0.04 1.64 1.84 2yu3A1 LEU 67 HG 0.01 -0.23 0.14 -0.04 1.64 1.52 2yu3A1 LEU 67 HD13 0.01 0.03 -0.08 -0.04 0.93 0.86 2yu3A1 LEU 67 HD23 0.02 0.03 0.06 -0.04 0.89 0.96 2yu3A1 THR 68 H 0.01 0.09 -0.25 -0.55 8.28 7.58 2yu3A1 THR 68 HA 0.01 0.10 0.33 -0.75 4.39 4.07 2yu3A1 THR 68 HB 0.01 0.02 0.07 -0.04 4.32 4.37 2yu3A1 THR 68 HG23 0.00 -0.03 -0.09 -0.04 1.22 1.06 2yu3A1 GLU 69 H 0.00 0.31 -0.52 -0.55 8.60 7.85 2yu3A1 GLU 69 HA -0.00 0.13 0.66 -0.75 4.29 4.33 2yu3A1 GLU 69 HB2 -0.00 0.13 0.12 -0.04 2.09 2.30 2yu3A1 GLU 69 HB3 -0.00 -0.01 -0.01 -0.04 1.99 1.92 2yu3A1 GLU 69 HG2 -0.00 -0.08 -0.06 -0.04 2.34 2.15 2yu3A1 GLU 69 HG3 -0.00 0.06 0.05 -0.04 2.34 2.41 2yu3A1 ILE 70 H -0.00 0.59 0.03 -0.55 8.25 8.32 2yu3A1 ILE 70 HA -0.03 -0.01 0.36 -0.75 4.18 3.75 2yu3A1 ILE 70 HB -0.00 0.02 0.03 -0.04 1.89 1.90 2yu3A1 ILE 70 HG12 0.00 0.09 -0.13 -0.04 1.49 1.41 2yu3A1 ILE 70 HG13 0.01 0.06 -0.03 -0.04 1.21 1.20 2yu3A1 ILE 70 HG23 -0.06 0.01 -0.07 -0.04 0.93 0.76 2yu3A1 ILE 70 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.77 2yu3A1 ASN 71 H -0.00 0.61 -0.37 -0.55 8.53 8.23 2yu3A1 ASN 71 HA 0.00 -0.00 0.34 -0.75 4.76 4.34 2yu3A1 ASN 71 HB2 0.01 0.12 0.03 -0.04 2.88 3.00 2yu3A1 ASN 71 HB3 0.01 -0.02 -0.05 -0.04 2.79 2.69 2yu3A1 ASN 71 HD21 0.02 0.00 -0.11 -0.04 7.03 6.90 2yu3A1 ASN 71 HD22 0.02 -0.06 -0.08 -0.04 7.74 7.58 2yu3A1 LYS 72 H -0.00 0.39 -0.41 -0.55 8.42 7.85 2yu3A1 LYS 72 HA 0.01 0.12 0.62 -0.75 4.32 4.31 2yu3A1 LYS 72 HB2 0.00 0.05 0.11 -0.04 1.87 1.99 2yu3A1 LYS 72 HB3 -0.00 0.12 0.19 -0.04 1.79 2.06 2yu3A1 LYS 72 HG2 0.00 -0.08 -0.21 -0.04 1.46 1.13 2yu3A1 LYS 72 HG3 0.01 0.01 0.05 -0.04 1.46 1.48 2yu3A1 LYS 72 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 2yu3A1 LYS 72 HD3 0.00 0.06 0.03 -0.04 1.68 1.73 2yu3A1 LYS 72 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2yu3A1 LYS 72 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2yu3A1 ILE 73 H -0.01 0.56 0.02 -0.55 8.25 8.26 2yu3A1 ILE 73 HA -0.00 -0.01 0.46 -0.75 4.18 3.87 2yu3A1 ILE 73 HB -0.03 0.02 0.16 -0.04 1.89 1.99 2yu3A1 ILE 73 HG12 -0.00 -0.11 -0.09 -0.04 1.49 1.25 2yu3A1 ILE 73 HG13 -0.01 0.20 -0.05 -0.04 1.21 1.32 2yu3A1 ILE 73 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2yu3A1 ILE 73 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.70 2yu3A1 LEU 74 H -0.07 0.72 0.06 -0.55 8.37 8.54 2yu3A1 LEU 74 HA -0.16 -0.01 0.30 -0.75 4.35 3.72 2yu3A1 LEU 74 HB2 -0.12 0.15 0.05 -0.04 1.64 1.68 2yu3A1 LEU 74 HB3 -0.36 -0.02 -0.05 -0.04 1.64 1.17 2yu3A1 LEU 74 HG -0.21 0.02 0.05 -0.04 1.64 1.45 2yu3A1 LEU 74 HD13 -0.35 -0.01 -0.06 -0.04 0.93 0.47 2yu3A1 LEU 74 HD23 -0.75 -0.01 -0.06 -0.04 0.89 0.03 2yu3A1 LYS 75 H -0.00 0.19 -0.76 -0.55 8.42 7.29 2yu3A1 LYS 75 HA 0.06 0.06 0.54 -0.75 4.32 4.23 2yu3A1 LYS 75 HB2 0.02 0.32 0.17 -0.04 1.87 2.34 2yu3A1 LYS 75 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.75 2yu3A1 LYS 75 HG2 0.03 -0.03 0.04 -0.04 1.46 1.47 2yu3A1 LYS 75 HG3 0.06 -0.05 0.04 -0.04 1.46 1.47 2yu3A1 LYS 75 HD2 0.05 -0.05 0.02 -0.04 1.69 1.67 2yu3A1 LYS 75 HD3 0.03 0.12 0.06 -0.04 1.68 1.84 2yu3A1 LYS 75 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.95 2yu3A1 LYS 75 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 2yu3A1 ASN 76 H 0.01 0.39 -0.16 -0.55 8.53 8.23 2yu3A1 ASN 76 HA 0.02 0.04 0.48 -0.75 4.76 4.54 2yu3A1 ASN 76 HB2 0.01 0.22 0.34 -0.04 2.88 3.41 2yu3A1 ASN 76 HB3 0.01 -0.09 0.13 -0.04 2.79 2.81 2yu3A1 ASN 76 HD21 0.00 0.13 -0.01 -0.04 7.03 7.11 2yu3A1 ASN 76 HD22 0.00 -0.04 0.04 -0.04 7.74 7.71 2yu3A1 LEU 77 H 0.03 0.52 0.03 -0.55 8.37 8.41 2yu3A1 LEU 77 HA 0.05 -0.00 0.33 -0.75 4.35 3.97 2yu3A1 LEU 77 HB2 0.06 0.11 0.03 -0.04 1.64 1.80 2yu3A1 LEU 77 HB3 0.13 -0.03 -0.08 -0.04 1.64 1.61 2yu3A1 LEU 77 HG 0.06 -0.04 0.01 -0.04 1.64 1.64 2yu3A1 LEU 77 HD13 0.15 0.01 -0.09 -0.04 0.93 0.96 2yu3A1 LEU 77 HD23 0.15 -0.00 -0.04 -0.04 0.89 0.95 2yu3A1 GLU 78 H 0.07 0.24 -0.63 -0.55 8.60 7.73 2yu3A1 GLU 78 HA 0.07 0.03 0.36 -0.75 4.29 4.00 2yu3A1 GLU 78 HB2 0.11 0.20 0.18 -0.04 2.09 2.53 2yu3A1 GLU 78 HB3 0.06 0.08 0.11 -0.04 1.99 2.20 2yu3A1 GLU 78 HG2 0.07 -0.04 0.03 -0.04 2.34 2.36 2yu3A1 GLU 78 HG3 0.09 -0.03 0.02 -0.04 2.34 2.39 2yu3A1 SER 79 H 0.04 0.51 -0.01 -0.55 8.46 8.45 2yu3A1 SER 79 HA 0.02 0.03 0.42 -0.75 4.49 4.21 2yu3A1 SER 79 HB2 0.02 0.13 0.23 -0.04 3.95 4.29 2yu3A1 SER 79 HB3 0.02 -0.02 0.02 -0.04 3.93 3.91 2yu3A1 LYS 80 H 0.03 0.39 -0.34 -0.55 8.42 7.94 2yu3A1 LYS 80 HA 0.01 0.05 0.39 -0.75 4.32 4.02 2yu3A1 LYS 80 HB2 0.02 0.02 0.07 -0.04 1.87 1.94 2yu3A1 LYS 80 HB3 0.00 -0.05 0.07 -0.04 1.79 1.77 2yu3A1 LYS 80 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 2yu3A1 LYS 80 HG3 0.02 -0.03 -0.20 -0.04 1.46 1.20 2yu3A1 LYS 80 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.54 2yu3A1 LYS 80 HD3 -0.00 0.04 -0.11 -0.04 1.68 1.57 2yu3A1 LYS 80 HE2 -0.01 -0.29 0.01 -0.04 2.99 2.66 2yu3A1 LYS 80 HE3 0.00 0.03 -0.11 -0.04 2.99 2.87 2yu3A1 LYS 81 H 0.03 0.43 -0.61 -0.55 8.42 7.71 2yu3A1 LYS 81 HA 0.03 0.10 0.38 -0.75 4.32 4.07 2yu3A1 LYS 81 HB2 0.01 0.04 -0.18 -0.04 1.87 1.70 2yu3A1 LYS 81 HB3 0.01 0.11 0.24 -0.04 1.79 2.11 2yu3A1 LYS 81 HG2 0.02 -0.03 0.18 -0.04 1.46 1.58 2yu3A1 LYS 81 HG3 0.01 -0.00 0.11 -0.04 1.46 1.54 2yu3A1 LYS 81 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 2yu3A1 LYS 81 HD3 0.01 -0.06 0.04 -0.04 1.68 1.63 2yu3A1 LYS 81 HE2 0.01 0.07 0.03 -0.04 2.99 3.06 2yu3A1 LYS 81 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2yu3A1 LEU 82 H 0.06 0.29 -0.06 -0.55 8.37 8.11 2yu3A1 LEU 82 HA 0.06 0.28 0.85 -0.75 4.35 4.78 2yu3A1 LEU 82 HB2 0.08 -0.05 0.07 -0.04 1.64 1.70 2yu3A1 LEU 82 HB3 0.12 -0.04 0.05 -0.04 1.64 1.73 2yu3A1 LEU 82 HG 0.00 0.15 -0.16 -0.04 1.64 1.59 2yu3A1 LEU 82 HD13 -0.10 -0.08 0.03 -0.04 0.93 0.74 2yu3A1 LEU 82 HD23 -0.02 0.01 0.09 -0.04 0.89 0.93 2yu3A1 ILE 83 H 0.09 0.11 0.02 -0.55 8.25 7.93 2yu3A1 ILE 83 HA 0.07 -0.00 1.00 -0.75 4.18 4.49 2yu3A1 ILE 83 HB 0.07 0.26 0.12 -0.04 1.89 2.30 2yu3A1 ILE 83 HG12 0.11 -0.07 -0.37 -0.04 1.49 1.12 2yu3A1 ILE 83 HG13 0.12 0.04 -0.38 -0.04 1.21 0.95 2yu3A1 ILE 83 HG23 0.12 -0.04 -0.17 -0.04 0.93 0.80 2yu3A1 ILE 83 HD13 0.15 0.01 -0.12 -0.04 0.88 0.89 2yu3A1 LYS 84 H 0.02 0.80 0.18 -0.55 8.42 8.86 2yu3A1 LYS 84 HA -0.01 0.11 0.85 -0.75 4.32 4.51 2yu3A1 LYS 84 HB2 -0.04 0.04 -0.08 -0.04 1.87 1.75 2yu3A1 LYS 84 HB3 -0.01 0.02 -0.23 -0.04 1.79 1.53 2yu3A1 LYS 84 HG2 -0.03 0.05 -0.32 -0.04 1.46 1.12 2yu3A1 LYS 84 HG3 -0.06 -0.03 -0.16 -0.04 1.46 1.17 2yu3A1 LYS 84 HD2 -0.02 -0.05 -0.14 -0.04 1.69 1.45 2yu3A1 LYS 84 HD3 -0.02 0.27 -0.11 -0.04 1.68 1.78 2yu3A1 LYS 84 HE2 -0.04 0.02 -0.08 -0.04 2.99 2.85 2yu3A1 LYS 84 HE3 -0.04 -0.00 -0.10 -0.04 2.99 2.81 2yu3A1 ALA 85 H -0.08 0.15 0.11 -0.55 8.40 8.03 2yu3A1 ALA 85 HA -0.49 0.03 0.68 -0.75 4.34 3.81 2yu3A1 ALA 85 HB3 -0.34 0.01 0.06 -0.04 1.41 1.10 2yu3A1 VAL 86 H -0.42 0.46 0.18 -0.55 8.24 7.91 2yu3A1 VAL 86 HA -0.16 0.15 0.88 -0.75 4.13 4.24 2yu3A1 VAL 86 HB -0.17 0.02 -0.15 -0.04 2.12 1.78 2yu3A1 VAL 86 HG13 -0.12 0.06 -0.24 -0.04 0.97 0.63 2yu3A1 VAL 86 HG23 -0.26 0.04 -0.27 -0.04 0.95 0.42 2yu3A1 LYS 87 H -0.12 0.20 0.08 -0.55 8.42 8.03 2yu3A1 LYS 87 HA -0.11 -0.02 0.80 -0.75 4.32 4.24 2yu3A1 LYS 87 HB2 -0.03 0.08 0.04 -0.04 1.87 1.91 2yu3A1 LYS 87 HB3 -0.07 -0.02 0.05 -0.04 1.79 1.70 2yu3A1 LYS 87 HG2 -0.05 0.01 0.02 -0.04 1.46 1.40 2yu3A1 LYS 87 HG3 -0.06 -0.04 0.15 -0.04 1.46 1.46 2yu3A1 LYS 87 HD2 -0.02 0.04 -0.41 -0.04 1.69 1.25 2yu3A1 LYS 87 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.55 2yu3A1 LYS 87 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2yu3A1 LYS 87 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2yu3A1 SER 88 H -0.02 0.06 0.23 -0.55 8.46 8.18 2yu3A1 SER 88 HA -0.02 0.12 0.48 -0.75 4.49 4.31 2yu3A1 SER 88 HB2 0.17 0.01 -0.01 -0.04 3.95 4.07 2yu3A1 SER 88 HB3 0.08 0.02 0.09 -0.04 3.93 4.09 2yu3A1 VAL 89 H 0.03 0.14 0.15 -0.55 8.24 8.00 2yu3A1 VAL 89 HA 0.01 0.15 0.61 -0.75 4.13 4.15 2yu3A1 VAL 89 HB 0.00 0.03 0.09 -0.04 2.12 2.20 2yu3A1 VAL 89 HG13 0.02 0.02 -0.00 -0.04 0.97 0.96 2yu3A1 VAL 89 HG23 0.01 0.00 0.01 -0.04 0.95 0.93 2yu3A1 SER 90 H 0.06 0.02 -0.12 -0.55 8.46 7.87 2yu3A1 SER 90 HA 0.04 0.05 0.49 -0.75 4.49 4.32 2yu3A1 SER 90 HB2 0.02 0.18 -0.02 -0.04 3.95 4.09 2yu3A1 SER 90 HB3 0.02 0.10 -0.03 -0.04 3.93 3.98 2yu3A1 GLY 91 H 0.07 0.11 0.01 -0.55 8.43 8.07 2yu3A1 GLY 91 HA2 0.13 0.00 0.41 -0.51 4.01 4.05 2yu3A1 GLY 91 HA3 0.04 -0.07 0.39 -0.51 4.01 3.85 2yu3A1 PRO 92 HA -0.03 0.04 0.41 -0.51 4.44 4.35 2yu3A1 PRO 92 HB2 -0.01 0.02 -0.07 -0.04 2.28 2.18 2yu3A1 PRO 92 HB3 -0.03 0.04 0.12 -0.04 2.02 2.10 2yu3A1 PRO 92 HG2 -0.00 0.12 -0.13 -0.04 2.03 1.97 2yu3A1 PRO 92 HG3 -0.01 0.04 0.03 -0.04 2.03 2.04 2yu3A1 PRO 92 HD2 0.02 -0.02 0.09 -0.04 3.68 3.73 2yu3A1 PRO 92 HD3 -0.02 0.06 0.18 -0.04 3.65 3.83 2yu3A1 SER 93 H -0.01 0.03 0.11 -0.55 8.46 8.04 2yu3A1 SER 93 HA 0.00 0.22 0.56 -0.75 4.49 4.52 2yu3A1 SER 93 HB2 -0.01 -0.10 0.14 -0.04 3.95 3.94 2yu3A1 SER 93 HB3 -0.00 0.03 0.03 -0.04 3.93 3.95 2yu3A1 SER 94 H -0.01 0.00 0.04 -0.55 8.46 7.95 2yu3A1 SER 94 HA -0.00 0.04 0.37 -0.75 4.49 4.15 2yu3A1 SER 94 HB2 -0.01 -0.04 0.15 -0.04 3.95 4.01 2yu3A1 SER 94 HB3 -0.00 0.05 0.02 -0.04 3.93 3.96 2yu3A1 GLY 95 H 0.00 0.18 0.20 -0.55 8.43 8.26 2yu3A1 GLY 95 HA2 0.00 0.18 0.46 -0.51 4.01 4.15 2yu3A1 GLY 95 HA3 0.00 0.07 0.18 -0.51 4.01 3.76