============================================================================= 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 1.643 0.467 -8.507 -99.200 -91.000 TYR 43 0.840 10.132 -5.743 -3.697 -99.200 -91.000 TRP 55 1.040 -6.461 -5.068 -8.655 -99.200 -91.000 TRP6 55 1.020 -6.807 -4.028 -10.745 -99.200 -91.000 TYR 61 0.840 -9.101 -3.306 4.156 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yu3A13 GLY 1 HA2 -0.00 -0.01 0.13 -0.51 4.01 3.62 2yu3A13 GLY 1 HA3 -0.00 -0.03 0.19 -0.51 4.01 3.65 2yu3A13 SER 2 H -0.00 0.13 0.07 -0.55 8.46 8.11 2yu3A13 SER 2 HA -0.00 0.08 0.58 -0.75 4.49 4.39 2yu3A13 SER 2 HB2 -0.01 -0.00 -0.07 -0.04 3.95 3.83 2yu3A13 SER 2 HB3 -0.00 0.02 0.05 -0.04 3.93 3.95 2yu3A13 SER 3 H -0.00 0.17 0.17 -0.55 8.46 8.25 2yu3A13 SER 3 HA -0.00 0.17 0.92 -0.75 4.49 4.82 2yu3A13 SER 3 HB2 -0.00 0.05 0.06 -0.04 3.95 4.02 2yu3A13 SER 3 HB3 -0.00 -0.02 0.00 -0.04 3.93 3.87 2yu3A13 GLY 4 H -0.01 0.28 0.17 -0.55 8.43 8.32 2yu3A13 GLY 4 HA2 -0.01 0.08 0.28 -0.51 4.01 3.85 2yu3A13 GLY 4 HA3 -0.01 0.11 0.54 -0.51 4.01 4.14 2yu3A13 SER 5 H -0.01 0.21 0.03 -0.55 8.46 8.15 2yu3A13 SER 5 HA -0.01 0.20 0.85 -0.75 4.49 4.77 2yu3A13 SER 5 HB2 -0.01 0.04 0.16 -0.04 3.95 4.10 2yu3A13 SER 5 HB3 -0.01 0.01 0.06 -0.04 3.93 3.95 2yu3A13 SER 6 H -0.01 0.23 -0.38 -0.55 8.46 7.75 2yu3A13 SER 6 HA -0.01 0.14 0.45 -0.75 4.49 4.32 2yu3A13 SER 6 HB2 -0.01 0.02 -0.09 -0.04 3.95 3.83 2yu3A13 SER 6 HB3 -0.01 0.01 0.09 -0.04 3.93 3.98 2yu3A13 GLY 7 H -0.01 0.12 0.00 -0.55 8.43 7.99 2yu3A13 GLY 7 HA2 -0.01 0.21 0.90 -0.51 4.01 4.60 2yu3A13 GLY 7 HA3 -0.01 0.05 0.35 -0.51 4.01 3.90 2yu3A13 GLY 8 H -0.01 0.31 0.03 -0.55 8.43 8.22 2yu3A13 GLY 8 HA2 -0.00 0.06 0.28 -0.51 4.01 3.84 2yu3A13 GLY 8 HA3 -0.01 0.05 0.49 -0.51 4.01 4.04 2yu3A13 GLN 9 H -0.01 0.20 -0.01 -0.55 8.47 8.11 2yu3A13 GLN 9 HA -0.01 0.17 0.91 -0.75 4.36 4.68 2yu3A13 GLN 9 HB2 -0.00 -0.04 -0.07 -0.04 2.15 1.99 2yu3A13 GLN 9 HB3 -0.00 -0.00 0.13 -0.04 2.02 2.10 2yu3A13 GLN 9 HG2 -0.00 -0.02 -0.02 -0.04 2.40 2.31 2yu3A13 GLN 9 HG3 -0.00 0.06 0.04 -0.04 2.39 2.45 2yu3A13 GLN 9 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 2yu3A13 GLN 9 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 2yu3A13 LEU 10 H -0.01 0.15 0.00 -0.55 8.37 7.97 2yu3A13 LEU 10 HA -0.01 0.13 0.60 -0.75 4.35 4.32 2yu3A13 LEU 10 HB2 -0.01 -0.01 0.02 -0.04 1.64 1.60 2yu3A13 LEU 10 HB3 -0.01 0.04 -0.15 -0.04 1.64 1.47 2yu3A13 LEU 10 HG -0.01 0.04 -0.02 -0.04 1.64 1.60 2yu3A13 LEU 10 HD13 -0.01 -0.00 -0.24 -0.04 0.93 0.64 2yu3A13 LEU 10 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 2yu3A13 ASP 11 H -0.01 0.22 0.12 -0.55 8.40 8.18 2yu3A13 ASP 11 HA -0.01 0.13 0.90 -0.75 4.63 4.90 2yu3A13 ASP 11 HB2 -0.01 -0.00 0.01 -0.04 2.71 2.67 2yu3A13 ASP 11 HB3 -0.01 0.05 -0.10 -0.04 2.70 2.61 2yu3A13 LEU 12 H -0.01 0.12 0.07 -0.55 8.37 8.00 2yu3A13 LEU 12 HA -0.01 -0.02 0.38 -0.75 4.35 3.95 2yu3A13 LEU 12 HB2 -0.01 -0.06 -0.19 -0.04 1.64 1.34 2yu3A13 LEU 12 HB3 -0.01 0.18 0.25 -0.04 1.64 2.02 2yu3A13 LEU 12 HG -0.01 0.02 -0.02 -0.04 1.64 1.59 2yu3A13 LEU 12 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 2yu3A13 LEU 12 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 2yu3A13 LEU 13 H -0.01 0.05 0.03 -0.55 8.37 7.89 2yu3A13 LEU 13 HA -0.02 0.01 0.27 -0.75 4.35 3.86 2yu3A13 LEU 13 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.65 2yu3A13 LEU 13 HB3 -0.02 0.00 0.05 -0.04 1.64 1.62 2yu3A13 LEU 13 HG -0.03 0.04 -0.21 -0.04 1.64 1.39 2yu3A13 LEU 13 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.83 2yu3A13 LEU 13 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.76 2yu3A13 ARG 14 H -0.03 0.12 0.15 -0.55 8.46 8.15 2yu3A13 ARG 14 HA -0.04 0.16 0.85 -0.75 4.34 4.55 2yu3A13 ARG 14 HB2 -0.04 -0.04 0.20 -0.04 1.90 1.98 2yu3A13 ARG 14 HB3 -0.04 -0.02 0.00 -0.04 1.80 1.70 2yu3A13 ARG 14 HG2 -0.03 -0.01 -0.01 -0.04 1.67 1.58 2yu3A13 ARG 14 HG3 -0.02 0.30 0.01 -0.04 1.67 1.92 2yu3A13 ARG 14 HD2 -0.03 -0.05 0.02 -0.04 3.22 3.13 2yu3A13 ARG 14 HD3 -0.02 0.03 0.04 -0.04 3.22 3.22 2yu3A13 SER 15 H -0.08 0.26 0.05 -0.55 8.46 8.15 2yu3A13 SER 15 HA -0.11 0.14 0.79 -0.75 4.49 4.56 2yu3A13 SER 15 HB2 -0.10 0.02 -0.02 -0.04 3.95 3.82 2yu3A13 SER 15 HB3 -0.18 -0.01 0.12 -0.04 3.93 3.82 2yu3A13 ASN 16 H -0.11 0.23 0.08 -0.55 8.53 8.17 2yu3A13 ASN 16 HA -0.13 0.07 0.51 -0.75 4.76 4.45 2yu3A13 ASN 16 HB2 -0.09 -0.01 0.18 -0.04 2.88 2.92 2yu3A13 ASN 16 HB3 -0.09 0.01 0.02 -0.04 2.79 2.70 2yu3A13 ASN 16 HD21 -0.06 0.05 -0.02 -0.04 7.03 6.95 2yu3A13 ASN 16 HD22 -0.05 0.01 -0.03 -0.04 7.74 7.63 2yu3A13 THR 17 H -0.24 0.24 0.28 -0.55 8.28 8.01 2yu3A13 THR 17 HA -0.29 0.14 0.87 -0.75 4.39 4.35 2yu3A13 THR 17 HB -1.30 0.07 -0.04 -0.04 4.32 3.01 2yu3A13 THR 17 HG23 -1.20 -0.04 0.01 -0.04 1.22 -0.05 2yu3A13 GLY 18 H -0.03 -0.00 0.07 -0.55 8.43 7.91 2yu3A13 GLY 18 HA2 0.07 0.28 0.92 -0.51 4.01 4.77 2yu3A13 GLY 18 HA3 0.14 -0.10 0.42 -0.51 4.01 3.96 2yu3A13 LEU 19 H 0.29 0.03 0.23 -0.55 8.37 8.38 2yu3A13 LEU 19 HA 0.27 0.24 1.00 -0.75 4.35 5.10 2yu3A13 LEU 19 HB2 0.19 -0.09 0.12 -0.04 1.64 1.82 2yu3A13 LEU 19 HB3 0.06 0.15 -0.01 -0.04 1.64 1.80 2yu3A13 LEU 19 HG 0.09 0.06 0.02 -0.04 1.64 1.76 2yu3A13 LEU 19 HD13 0.07 -0.00 -0.02 -0.04 0.93 0.94 2yu3A13 LEU 19 HD23 -0.07 0.04 0.00 -0.04 0.89 0.82 2yu3A13 LEU 20 H -0.17 0.30 0.28 -0.55 8.37 8.23 2yu3A13 LEU 20 HA -0.52 0.03 0.75 -0.75 4.35 3.85 2yu3A13 LEU 20 HB2 -1.29 -0.08 -0.02 -0.04 1.64 0.21 2yu3A13 LEU 20 HB3 -0.47 0.24 0.05 -0.04 1.64 1.42 2yu3A13 LEU 20 HG -0.44 0.03 -0.12 -0.04 1.64 1.08 2yu3A13 LEU 20 HD13 -1.36 0.02 -0.36 -0.04 0.93 -0.80 2yu3A13 LEU 20 HD23 -0.44 0.05 -0.06 -0.04 0.89 0.39 2yu3A13 TYR 21 H -0.16 0.31 0.17 -0.55 8.29 8.06 2yu3A13 TYR 21 HA -0.12 0.07 0.97 -0.75 4.56 4.73 2yu3A13 TYR 21 HB2 -0.08 0.14 0.07 -0.04 3.06 3.15 2yu3A13 TYR 21 HB3 -0.08 0.01 -0.04 -0.04 2.98 2.83 2yu3A13 TYR 21 HD2 -0.03 -0.02 -0.23 -0.04 7.15 6.83 2yu3A13 TYR 21 HE2 0.01 0.00 -0.07 -0.04 6.85 6.75 2yu3A13 ARG 22 H -0.01 0.38 0.23 -0.55 8.46 8.51 2yu3A13 ARG 22 HA -0.07 0.14 0.80 -0.75 4.34 4.46 2yu3A13 ARG 22 HB2 -0.10 -0.01 -0.10 -0.04 1.90 1.64 2yu3A13 ARG 22 HB3 -0.07 0.09 -0.04 -0.04 1.80 1.74 2yu3A13 ARG 22 HG2 -0.08 0.09 0.05 -0.04 1.67 1.70 2yu3A13 ARG 22 HG3 -0.10 -0.03 0.16 -0.04 1.67 1.67 2yu3A13 ARG 22 HD2 -0.13 0.15 -0.45 -0.04 3.22 2.75 2yu3A13 ARG 22 HD3 -0.15 -0.16 -0.30 -0.04 3.22 2.57 2yu3A13 ILE 23 H -0.10 0.23 0.13 -0.55 8.25 7.96 2yu3A13 ILE 23 HA -0.09 0.00 0.78 -0.75 4.18 4.12 2yu3A13 ILE 23 HB -0.23 0.18 0.05 -0.04 1.89 1.85 2yu3A13 ILE 23 HG12 -0.14 0.01 0.08 -0.04 1.49 1.39 2yu3A13 ILE 23 HG13 -0.08 -0.04 -0.05 -0.04 1.21 1.00 2yu3A13 ILE 23 HG23 -0.54 -0.01 -0.23 -0.04 0.93 0.11 2yu3A13 ILE 23 HD13 -0.09 0.07 -0.00 -0.04 0.88 0.82 2yu3A13 LYS 24 H 0.05 0.43 0.39 -0.55 8.42 8.73 2yu3A13 LYS 24 HA 0.01 0.03 0.79 -0.75 4.32 4.40 2yu3A13 LYS 24 HB2 0.04 -0.13 -0.43 -0.04 1.87 1.31 2yu3A13 LYS 24 HB3 0.05 0.09 -0.10 -0.04 1.79 1.79 2yu3A13 LYS 24 HG2 0.00 -0.04 -0.12 -0.04 1.46 1.26 2yu3A13 LYS 24 HG3 0.02 0.05 -0.25 -0.04 1.46 1.23 2yu3A13 LYS 24 HD2 0.01 0.01 -0.09 -0.04 1.69 1.58 2yu3A13 LYS 24 HD3 0.02 0.04 -0.22 -0.04 1.68 1.48 2yu3A13 LYS 24 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 2yu3A13 LYS 24 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 2yu3A13 ASP 25 H 0.01 0.07 0.08 -0.55 8.40 8.01 2yu3A13 ASP 25 HA 0.01 -0.04 0.33 -0.75 4.63 4.18 2yu3A13 ASP 25 HB2 0.03 0.00 -0.29 -0.04 2.71 2.41 2yu3A13 ASP 25 HB3 0.04 0.20 -0.03 -0.04 2.70 2.87 2yu3A13 SER 26 H 0.02 0.02 0.11 -0.55 8.46 8.07 2yu3A13 SER 26 HA 0.03 0.25 0.79 -0.75 4.49 4.81 2yu3A13 SER 26 HB2 0.02 0.04 0.05 -0.04 3.95 4.02 2yu3A13 SER 26 HB3 0.01 -0.03 0.05 -0.04 3.93 3.91 2yu3A13 GLN 27 H 0.02 -0.00 0.03 -0.55 8.47 7.98 2yu3A13 GLN 27 HA 0.03 0.23 0.90 -0.75 4.36 4.76 2yu3A13 GLN 27 HB2 0.02 0.02 -0.03 -0.04 2.15 2.12 2yu3A13 GLN 27 HB3 0.01 -0.03 0.20 -0.04 2.02 2.16 2yu3A13 GLN 27 HG2 0.01 -0.02 0.06 -0.04 2.40 2.41 2yu3A13 GLN 27 HG3 0.01 0.02 -0.08 -0.04 2.39 2.30 2yu3A13 GLN 27 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 2yu3A13 GLN 27 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.65 2yu3A13 ASN 28 H 0.04 0.30 -0.28 -0.55 8.53 8.04 2yu3A13 ASN 28 HA 0.00 0.05 0.51 -0.75 4.76 4.57 2yu3A13 ASN 28 HB2 0.03 -0.15 -0.37 -0.04 2.88 2.35 2yu3A13 ASN 28 HB3 0.03 0.09 0.05 -0.04 2.79 2.92 2yu3A13 ASN 28 HD21 0.00 0.01 -0.10 -0.04 7.03 6.90 2yu3A13 ASN 28 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 2yu3A13 ALA 29 H -0.02 0.19 0.09 -0.55 8.40 8.12 2yu3A13 ALA 29 HA -0.09 0.19 0.94 -0.75 4.34 4.62 2yu3A13 ALA 29 HB3 -0.12 0.03 -0.01 -0.04 1.41 1.28 2yu3A13 GLY 30 H -0.08 0.13 0.11 -0.55 8.43 8.03 2yu3A13 GLY 30 HA2 -0.03 0.22 0.77 -0.51 4.01 4.46 2yu3A13 GLY 30 HA3 -0.03 0.01 0.35 -0.51 4.01 3.82 2yu3A13 LYS 31 H -0.03 0.15 0.13 -0.55 8.42 8.12 2yu3A13 LYS 31 HA -0.03 0.11 0.35 -0.75 4.32 4.00 2yu3A13 LYS 31 HB2 -0.02 -0.06 0.06 -0.04 1.87 1.80 2yu3A13 LYS 31 HB3 -0.02 0.04 -0.04 -0.04 1.79 1.73 2yu3A13 LYS 31 HG2 -0.01 0.02 0.03 -0.04 1.46 1.45 2yu3A13 LYS 31 HG3 -0.02 0.01 0.05 -0.04 1.46 1.46 2yu3A13 LYS 31 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.64 2yu3A13 LYS 31 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 2yu3A13 LYS 31 HE2 -0.01 -0.09 0.11 -0.04 2.99 2.95 2yu3A13 LYS 31 HE3 -0.01 0.03 0.03 -0.04 2.99 3.00 2yu3A13 MET 32 H -0.04 -0.07 -0.44 -0.55 8.47 7.37 2yu3A13 MET 32 HA -0.04 -0.06 0.27 -0.75 4.52 3.94 2yu3A13 MET 32 HB2 -0.06 0.16 -0.43 -0.04 2.15 1.77 2yu3A13 MET 32 HB3 -0.04 -0.00 0.18 -0.04 2.03 2.12 2yu3A13 MET 32 HG2 -0.07 -0.03 -0.03 -0.04 2.63 2.46 2yu3A13 MET 32 HG3 -0.11 -0.05 -0.06 -0.04 2.56 2.30 2yu3A13 MET 32 HE3 -0.06 -0.01 -0.12 -0.04 2.10 1.86 2yu3A13 LYS 33 H -0.02 -0.01 -0.02 -0.55 8.42 7.82 2yu3A13 LYS 33 HA -0.01 0.14 0.34 -0.75 4.32 4.04 2yu3A13 LYS 33 HB2 -0.01 0.01 0.02 -0.04 1.87 1.85 2yu3A13 LYS 33 HB3 -0.01 -0.11 0.12 -0.04 1.79 1.76 2yu3A13 LYS 33 HG2 -0.01 0.05 -0.02 -0.04 1.46 1.44 2yu3A13 LYS 33 HG3 -0.01 -0.05 -0.02 -0.04 1.46 1.35 2yu3A13 LYS 33 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.66 2yu3A13 LYS 33 HD3 -0.00 0.01 0.00 -0.04 1.68 1.64 2yu3A13 LYS 33 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.93 2yu3A13 LYS 33 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 2yu3A13 GLY 34 H -0.01 0.06 0.10 -0.55 8.43 8.03 2yu3A13 GLY 34 HA2 -0.00 0.02 0.31 -0.51 4.01 3.83 2yu3A13 GLY 34 HA3 -0.00 0.04 0.30 -0.51 4.01 3.84 2yu3A13 SER 35 H -0.00 0.10 0.11 -0.55 8.46 8.13 2yu3A13 SER 35 HA -0.00 -0.00 0.43 -0.75 4.49 4.15 2yu3A13 SER 35 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.03 2yu3A13 SER 35 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.97 2yu3A13 ASP 36 H -0.01 0.16 0.35 -0.55 8.40 8.35 2yu3A13 ASP 36 HA -0.02 0.20 0.68 -0.75 4.63 4.74 2yu3A13 ASP 36 HB2 -0.02 -0.00 0.09 -0.04 2.71 2.73 2yu3A13 ASP 36 HB3 -0.02 0.39 0.16 -0.04 2.70 3.19 2yu3A13 ASN 37 H -0.01 0.10 0.13 -0.55 8.53 8.20 2yu3A13 ASN 37 HA -0.00 0.17 0.49 -0.75 4.76 4.67 2yu3A13 ASN 37 HB2 -0.00 -0.03 0.15 -0.04 2.88 2.96 2yu3A13 ASN 37 HB3 -0.00 0.06 -0.05 -0.04 2.79 2.75 2yu3A13 ASN 37 HD21 -0.01 -0.06 -0.02 -0.04 7.03 6.91 2yu3A13 ASN 37 HD22 -0.00 0.05 0.01 -0.04 7.74 7.76 2yu3A13 GLN 38 H -0.00 -0.01 -0.37 -0.55 8.47 7.55 2yu3A13 GLN 38 HA 0.00 0.22 0.56 -0.75 4.36 4.39 2yu3A13 GLN 38 HB2 -0.00 -0.09 0.03 -0.04 2.15 2.05 2yu3A13 GLN 38 HB3 -0.00 0.05 -0.11 -0.04 2.02 1.91 2yu3A13 GLN 38 HG2 -0.00 -0.01 -0.01 -0.04 2.40 2.34 2yu3A13 GLN 38 HG3 -0.00 0.06 0.04 -0.04 2.39 2.45 2yu3A13 GLN 38 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 2yu3A13 GLN 38 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.66 2yu3A13 GLU 39 H 0.00 0.13 -0.44 -0.55 8.60 7.75 2yu3A13 GLU 39 HA 0.02 0.07 0.64 -0.75 4.29 4.26 2yu3A13 GLU 39 HB2 -0.00 0.26 0.23 -0.04 2.09 2.54 2yu3A13 GLU 39 HB3 0.02 -0.03 -0.03 -0.04 1.99 1.90 2yu3A13 GLU 39 HG2 0.02 -0.08 0.04 -0.04 2.34 2.28 2yu3A13 GLU 39 HG3 0.00 -0.11 -0.03 -0.04 2.34 2.16 2yu3A13 LYS 40 H 0.00 0.61 -0.03 -0.55 8.42 8.46 2yu3A13 LYS 40 HA 0.02 0.03 0.35 -0.75 4.32 3.97 2yu3A13 LYS 40 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 2yu3A13 LYS 40 HB3 -0.01 0.17 0.17 -0.04 1.79 2.08 2yu3A13 LYS 40 HG2 0.00 -0.05 0.16 -0.04 1.46 1.54 2yu3A13 LYS 40 HG3 0.01 0.02 -0.22 -0.04 1.46 1.23 2yu3A13 LYS 40 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.59 2yu3A13 LYS 40 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.66 2yu3A13 LYS 40 HE2 0.01 0.00 -0.08 -0.04 2.99 2.88 2yu3A13 LYS 40 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 2yu3A13 LEU 41 H 0.02 0.14 -0.73 -0.55 8.37 7.26 2yu3A13 LEU 41 HA 0.03 0.10 0.44 -0.75 4.35 4.17 2yu3A13 LEU 41 HB2 0.01 0.10 0.06 -0.04 1.64 1.76 2yu3A13 LEU 41 HB3 0.01 0.06 -0.00 -0.04 1.64 1.67 2yu3A13 LEU 41 HG 0.01 -0.04 -0.09 -0.04 1.64 1.48 2yu3A13 LEU 41 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 2yu3A13 LEU 41 HD23 -0.00 0.02 0.04 -0.04 0.89 0.90 2yu3A13 VAL 42 H 0.03 0.22 -0.24 -0.55 8.24 7.71 2yu3A13 VAL 42 HA 0.00 0.09 0.47 -0.75 4.13 3.94 2yu3A13 VAL 42 HB 0.02 0.07 0.12 -0.04 2.12 2.29 2yu3A13 VAL 42 HG13 -0.05 -0.03 -0.09 -0.04 0.97 0.76 2yu3A13 VAL 42 HG23 -0.01 0.07 0.06 -0.04 0.95 1.04 2yu3A13 TYR 43 H 0.14 0.76 -0.05 -0.55 8.29 8.59 2yu3A13 TYR 43 HA -0.01 -0.01 0.31 -0.75 4.56 4.10 2yu3A13 TYR 43 HB2 -0.01 -0.01 0.01 -0.04 3.06 3.02 2yu3A13 TYR 43 HB3 -0.00 0.10 0.00 -0.04 2.98 3.03 2yu3A13 TYR 43 HD2 0.00 -0.02 -0.18 -0.04 7.15 6.91 2yu3A13 TYR 43 HE2 0.00 0.05 -0.08 -0.04 6.85 6.78 2yu3A13 GLN 44 H 0.12 0.32 -0.54 -0.55 8.47 7.81 2yu3A13 GLN 44 HA 0.07 0.05 0.40 -0.75 4.36 4.13 2yu3A13 GLN 44 HB2 0.04 0.17 0.13 -0.04 2.15 2.46 2yu3A13 GLN 44 HB3 0.03 -0.04 -0.02 -0.04 2.02 1.96 2yu3A13 GLN 44 HG2 0.11 0.07 0.08 -0.04 2.40 2.63 2yu3A13 GLN 44 HG3 0.05 -0.03 0.03 -0.04 2.39 2.40 2yu3A13 GLN 44 HE21 0.16 -0.01 -0.06 -0.04 6.97 7.02 2yu3A13 GLN 44 HE22 0.08 -0.01 -0.01 -0.04 7.69 7.71 2yu3A13 ILE 45 H 0.01 0.36 -0.23 -0.55 8.25 7.84 2yu3A13 ILE 45 HA -0.00 0.07 0.42 -0.75 4.18 3.91 2yu3A13 ILE 45 HB -0.01 0.07 0.15 -0.04 1.89 2.06 2yu3A13 ILE 45 HG12 0.01 -0.03 -0.02 -0.04 1.49 1.41 2yu3A13 ILE 45 HG13 0.01 0.23 0.12 -0.04 1.21 1.53 2yu3A13 ILE 45 HG23 0.02 -0.03 -0.10 -0.04 0.93 0.77 2yu3A13 ILE 45 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 2yu3A13 ILE 46 H -0.07 0.60 -0.10 -0.55 8.25 8.13 2yu3A13 ILE 46 HA -0.06 -0.00 0.36 -0.75 4.18 3.73 2yu3A13 ILE 46 HB -0.21 0.10 -0.02 -0.04 1.89 1.72 2yu3A13 ILE 46 HG12 -0.05 -0.05 -0.08 -0.04 1.49 1.27 2yu3A13 ILE 46 HG13 -0.07 0.21 0.02 -0.04 1.21 1.34 2yu3A13 ILE 46 HG23 -0.07 -0.01 -0.30 -0.04 0.93 0.50 2yu3A13 ILE 46 HD13 -0.09 -0.03 -0.20 -0.04 0.88 0.53 2yu3A13 GLU 47 H -0.19 0.46 -0.37 -0.55 8.60 7.96 2yu3A13 GLU 47 HA -0.17 0.00 0.49 -0.75 4.29 3.86 2yu3A13 GLU 47 HB2 -0.37 0.04 0.11 -0.04 2.09 1.84 2yu3A13 GLU 47 HB3 -0.08 0.09 0.14 -0.04 1.99 2.10 2yu3A13 GLU 47 HG2 -0.05 -0.06 0.06 -0.04 2.34 2.24 2yu3A13 GLU 47 HG3 -0.01 0.03 0.02 -0.04 2.34 2.35 2yu3A13 ASP 48 H -0.05 0.41 -0.26 -0.55 8.40 7.96 2yu3A13 ASP 48 HA -0.02 0.02 0.39 -0.75 4.63 4.27 2yu3A13 ASP 48 HB2 -0.01 0.13 0.20 -0.04 2.71 2.99 2yu3A13 ASP 48 HB3 -0.00 -0.06 -0.03 -0.04 2.70 2.57 2yu3A13 ALA 49 H -0.04 0.25 -0.56 -0.55 8.40 7.51 2yu3A13 ALA 49 HA -0.01 0.04 0.37 -0.75 4.34 3.98 2yu3A13 ALA 49 HB3 -0.04 0.08 -0.15 -0.04 1.41 1.25 2yu3A13 GLY 50 H -0.05 0.28 -0.26 -0.55 8.43 7.85 2yu3A13 GLY 50 HA2 -0.04 0.11 0.33 -0.51 4.01 3.89 2yu3A13 GLY 50 HA3 -0.03 0.02 0.48 -0.51 4.01 3.97 2yu3A13 ASN 51 H -0.03 0.15 0.22 -0.55 8.53 8.32 2yu3A13 ASN 51 HA -0.05 0.10 0.42 -0.75 4.76 4.48 2yu3A13 ASN 51 HB2 -0.02 -0.01 0.14 -0.04 2.88 2.94 2yu3A13 ASN 51 HB3 -0.03 0.02 0.04 -0.04 2.79 2.78 2yu3A13 ASN 51 HD21 -0.03 0.03 0.04 -0.04 7.03 7.02 2yu3A13 ASN 51 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.67 2yu3A13 LYS 52 H -0.03 0.18 -0.16 -0.55 8.42 7.85 2yu3A13 LYS 52 HA -0.04 0.00 0.42 -0.75 4.32 3.95 2yu3A13 LYS 52 HB2 -0.02 0.18 0.10 -0.04 1.87 2.09 2yu3A13 LYS 52 HB3 -0.00 -0.05 0.08 -0.04 1.79 1.78 2yu3A13 LYS 52 HG2 -0.01 -0.11 0.05 -0.04 1.46 1.35 2yu3A13 LYS 52 HG3 -0.01 0.10 0.12 -0.04 1.46 1.63 2yu3A13 LYS 52 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 2yu3A13 LYS 52 HD3 0.02 -0.02 0.04 -0.04 1.68 1.69 2yu3A13 LYS 52 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 2yu3A13 LYS 52 HE3 0.00 -0.03 0.02 -0.04 2.99 2.95 2yu3A13 GLY 53 H -0.07 0.10 -0.68 -0.55 8.43 7.23 2yu3A13 GLY 53 HA2 -0.10 0.08 0.42 -0.51 4.01 3.90 2yu3A13 GLY 53 HA3 -0.19 0.07 0.38 -0.51 4.01 3.75 2yu3A13 ILE 54 H -0.10 0.57 0.34 -0.55 8.25 8.51 2yu3A13 ILE 54 HA -0.04 0.18 0.99 -0.75 4.18 4.56 2yu3A13 ILE 54 HB -0.00 0.12 -0.09 -0.04 1.89 1.87 2yu3A13 ILE 54 HG12 0.07 -0.15 -0.10 -0.04 1.49 1.27 2yu3A13 ILE 54 HG13 0.13 -0.11 0.11 -0.04 1.21 1.29 2yu3A13 ILE 54 HG23 -0.01 0.00 -0.08 -0.04 0.93 0.80 2yu3A13 ILE 54 HD13 0.06 0.04 -0.14 -0.04 0.88 0.80 2yu3A13 TRP 55 H 0.24 0.17 0.18 -0.55 7.97 8.02 2yu3A13 TRP 55 HA 0.09 0.37 0.72 -0.75 4.62 5.05 2yu3A13 TRP 55 HB2 0.02 -0.13 0.17 -0.04 3.23 3.25 2yu3A13 TRP 55 HB3 0.03 -0.11 0.14 -0.04 3.23 3.25 2yu3A13 TRP 55 HD1 0.01 -0.02 0.08 -0.04 7.22 7.26 2yu3A13 TRP 55 HE1 0.01 0.08 -0.02 -0.04 10.20 10.23 2yu3A13 TRP 55 HE3 0.03 -0.10 -0.60 -0.04 7.59 6.87 2yu3A13 TRP 55 HZ2 0.00 0.05 -0.04 -0.04 7.44 7.41 2yu3A13 TRP 55 HZ3 0.00 0.24 -0.14 -0.04 7.13 7.19 2yu3A13 TRP 55 HH2 -0.00 0.02 -0.04 -0.04 7.19 7.12 2yu3A13 SER 56 H 0.33 0.60 0.33 -0.55 8.46 9.17 2yu3A13 SER 56 HA 0.04 0.10 0.32 -0.75 4.49 4.20 2yu3A13 SER 56 HB2 0.13 0.09 0.10 -0.04 3.95 4.22 2yu3A13 SER 56 HB3 0.19 -0.10 0.19 -0.04 3.93 4.17 2yu3A13 ARG 57 H 0.21 0.01 -0.37 -0.55 8.46 7.76 2yu3A13 ARG 57 HA 0.07 0.13 0.48 -0.75 4.34 4.27 2yu3A13 ARG 57 HB2 0.06 -0.10 0.10 -0.04 1.90 1.92 2yu3A13 ARG 57 HB3 -0.01 0.10 -0.06 -0.04 1.80 1.79 2yu3A13 ARG 57 HG2 0.01 0.03 0.03 -0.04 1.67 1.70 2yu3A13 ARG 57 HG3 0.03 -0.06 -0.01 -0.04 1.67 1.59 2yu3A13 ARG 57 HD2 -0.07 0.02 0.01 -0.04 3.22 3.14 2yu3A13 ARG 57 HD3 -0.08 0.03 0.00 -0.04 3.22 3.14 2yu3A13 ASP 58 H 0.20 0.08 -0.15 -0.55 8.40 7.98 2yu3A13 ASP 58 HA 0.11 0.11 0.49 -0.75 4.63 4.59 2yu3A13 ASP 58 HB2 0.22 -0.02 0.23 -0.04 2.71 3.10 2yu3A13 ASP 58 HB3 0.13 0.08 -0.00 -0.04 2.70 2.87 2yu3A13 VAL 59 H 0.10 0.57 -0.05 -0.55 8.24 8.31 2yu3A13 VAL 59 HA 0.04 0.06 0.28 -0.75 4.13 3.76 2yu3A13 VAL 59 HB 0.01 0.02 -0.05 -0.04 2.12 2.05 2yu3A13 VAL 59 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.76 2yu3A13 VAL 59 HG23 -0.03 -0.00 -0.05 -0.04 0.95 0.82 2yu3A13 ARG 60 H 0.08 0.16 -0.86 -0.55 8.46 7.28 2yu3A13 ARG 60 HA 0.03 0.01 0.49 -0.75 4.34 4.12 2yu3A13 ARG 60 HB2 0.04 0.10 0.13 -0.04 1.90 2.14 2yu3A13 ARG 60 HB3 0.08 0.11 0.15 -0.04 1.80 2.10 2yu3A13 ARG 60 HG2 0.07 0.02 -0.08 -0.04 1.67 1.64 2yu3A13 ARG 60 HG3 0.03 -0.06 -0.01 -0.04 1.67 1.60 2yu3A13 ARG 60 HD2 0.05 -0.15 -0.00 -0.04 3.22 3.08 2yu3A13 ARG 60 HD3 0.05 -0.05 -0.01 -0.04 3.22 3.17 2yu3A13 TYR 61 H 0.19 0.43 -0.04 -0.55 8.29 8.31 2yu3A13 TYR 61 HA 0.01 0.04 0.47 -0.75 4.56 4.32 2yu3A13 TYR 61 HB2 0.02 0.11 0.23 -0.04 3.06 3.38 2yu3A13 TYR 61 HB3 0.02 0.01 0.14 -0.04 2.98 3.11 2yu3A13 TYR 61 HD2 0.01 -0.01 -0.00 -0.04 7.15 7.10 2yu3A13 TYR 61 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 2yu3A13 LYS 62 H 0.13 0.55 -0.01 -0.55 8.42 8.53 2yu3A13 LYS 62 HA -0.03 0.06 0.38 -0.75 4.32 3.97 2yu3A13 LYS 62 HB2 0.04 0.01 0.02 -0.04 1.87 1.89 2yu3A13 LYS 62 HB3 0.02 0.01 -0.00 -0.04 1.79 1.77 2yu3A13 LYS 62 HG2 0.07 -0.01 0.00 -0.04 1.46 1.48 2yu3A13 LYS 62 HG3 0.10 0.04 -0.01 -0.04 1.46 1.54 2yu3A13 LYS 62 HD2 0.04 0.00 -0.04 -0.04 1.69 1.64 2yu3A13 LYS 62 HD3 0.04 0.01 -0.02 -0.04 1.68 1.66 2yu3A13 LYS 62 HE2 0.08 -0.06 -0.08 -0.04 2.99 2.89 2yu3A13 LYS 62 HE3 0.05 0.03 -0.06 -0.04 2.99 2.97 2yu3A13 SER 63 H 0.02 0.20 -0.56 -0.55 8.46 7.57 2yu3A13 SER 63 HA -0.01 0.07 0.49 -0.75 4.49 4.29 2yu3A13 SER 63 HB2 0.00 0.09 0.11 -0.04 3.95 4.12 2yu3A13 SER 63 HB3 0.01 -0.04 0.14 -0.04 3.93 4.00 2yu3A13 ASN 64 H -0.03 0.28 -0.38 -0.55 8.53 7.86 2yu3A13 ASN 64 HA -0.07 0.02 0.33 -0.75 4.76 4.28 2yu3A13 ASN 64 HB2 -0.07 0.06 -0.45 -0.04 2.88 2.38 2yu3A13 ASN 64 HB3 -0.04 -0.02 0.24 -0.04 2.79 2.93 2yu3A13 ASN 64 HD21 -0.04 -0.01 0.08 -0.04 7.03 7.01 2yu3A13 ASN 64 HD22 -0.06 -0.05 0.04 -0.04 7.74 7.63 2yu3A13 LEU 65 H 0.00 0.28 -0.12 -0.55 8.37 7.98 2yu3A13 LEU 65 HA -0.00 0.22 0.94 -0.75 4.35 4.76 2yu3A13 LEU 65 HB2 0.00 -0.07 0.01 -0.04 1.64 1.54 2yu3A13 LEU 65 HB3 0.00 -0.10 0.05 -0.04 1.64 1.55 2yu3A13 LEU 65 HG -0.01 0.18 -0.32 -0.04 1.64 1.45 2yu3A13 LEU 65 HD13 -0.00 -0.04 -0.03 -0.04 0.93 0.82 2yu3A13 LEU 65 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.82 2yu3A13 PRO 66 HA 0.02 0.16 0.45 -0.51 4.44 4.57 2yu3A13 PRO 66 HB2 0.01 -0.16 0.07 -0.04 2.28 2.16 2yu3A13 PRO 66 HB3 0.01 0.15 0.13 -0.04 2.02 2.27 2yu3A13 PRO 66 HG2 0.01 -0.15 0.10 -0.04 2.03 1.95 2yu3A13 PRO 66 HG3 0.01 0.15 0.10 -0.04 2.03 2.24 2yu3A13 PRO 66 HD2 0.00 0.08 0.26 -0.04 3.68 3.98 2yu3A13 PRO 66 HD3 0.00 0.30 0.22 -0.04 3.65 4.13 2yu3A13 LEU 67 H 0.02 0.25 0.18 -0.55 8.37 8.27 2yu3A13 LEU 67 HA 0.02 0.09 0.36 -0.75 4.35 4.06 2yu3A13 LEU 67 HB2 0.02 0.04 0.04 -0.04 1.64 1.70 2yu3A13 LEU 67 HB3 0.02 0.07 0.12 -0.04 1.64 1.81 2yu3A13 LEU 67 HG 0.02 -0.17 0.11 -0.04 1.64 1.55 2yu3A13 LEU 67 HD13 0.01 0.03 -0.15 -0.04 0.93 0.78 2yu3A13 LEU 67 HD23 0.02 0.03 0.03 -0.04 0.89 0.93 2yu3A13 THR 68 H 0.01 0.05 -0.43 -0.55 8.28 7.37 2yu3A13 THR 68 HA 0.01 0.12 0.38 -0.75 4.39 4.14 2yu3A13 THR 68 HB 0.01 0.01 -0.02 -0.04 4.32 4.27 2yu3A13 THR 68 HG23 0.01 0.02 0.02 -0.04 1.22 1.22 2yu3A13 GLU 69 H 0.01 0.38 -0.32 -0.55 8.60 8.12 2yu3A13 GLU 69 HA 0.00 0.14 0.69 -0.75 4.29 4.36 2yu3A13 GLU 69 HB2 0.00 0.10 0.15 -0.04 2.09 2.31 2yu3A13 GLU 69 HB3 -0.00 0.02 -0.04 -0.04 1.99 1.93 2yu3A13 GLU 69 HG2 0.00 -0.02 -0.06 -0.04 2.34 2.22 2yu3A13 GLU 69 HG3 0.00 0.05 0.04 -0.04 2.34 2.39 2yu3A13 ILE 70 H -0.00 0.54 0.01 -0.55 8.25 8.25 2yu3A13 ILE 70 HA -0.03 0.01 0.33 -0.75 4.18 3.74 2yu3A13 ILE 70 HB -0.01 0.02 -0.01 -0.04 1.89 1.85 2yu3A13 ILE 70 HG12 0.00 0.06 -0.13 -0.04 1.49 1.38 2yu3A13 ILE 70 HG13 0.01 0.06 -0.05 -0.04 1.21 1.18 2yu3A13 ILE 70 HG23 -0.06 0.01 -0.08 -0.04 0.93 0.76 2yu3A13 ILE 70 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 2yu3A13 ASN 71 H -0.00 0.36 -0.59 -0.55 8.53 7.74 2yu3A13 ASN 71 HA 0.00 0.01 0.34 -0.75 4.76 4.36 2yu3A13 ASN 71 HB2 0.01 0.13 0.06 -0.04 2.88 3.03 2yu3A13 ASN 71 HB3 0.01 -0.02 -0.07 -0.04 2.79 2.67 2yu3A13 ASN 71 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 2yu3A13 ASN 71 HD22 0.02 -0.07 -0.06 -0.04 7.74 7.58 2yu3A13 LYS 72 H 0.00 0.36 -0.27 -0.55 8.42 7.96 2yu3A13 LYS 72 HA 0.01 0.10 0.54 -0.75 4.32 4.21 2yu3A13 LYS 72 HB2 0.01 0.03 0.10 -0.04 1.87 1.97 2yu3A13 LYS 72 HB3 0.00 0.11 0.17 -0.04 1.79 2.03 2yu3A13 LYS 72 HG2 0.00 -0.04 -0.22 -0.04 1.46 1.16 2yu3A13 LYS 72 HG3 0.01 -0.00 0.04 -0.04 1.46 1.46 2yu3A13 LYS 72 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 2yu3A13 LYS 72 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 2yu3A13 LYS 72 HE2 0.01 0.00 0.02 -0.04 2.99 2.97 2yu3A13 LYS 72 HE3 0.00 0.06 0.04 -0.04 2.99 3.06 2yu3A13 ILE 73 H -0.01 0.53 -0.09 -0.55 8.25 8.13 2yu3A13 ILE 73 HA -0.00 0.04 0.43 -0.75 4.18 3.89 2yu3A13 ILE 73 HB -0.03 -0.00 0.14 -0.04 1.89 1.95 2yu3A13 ILE 73 HG12 -0.00 -0.05 -0.12 -0.04 1.49 1.27 2yu3A13 ILE 73 HG13 -0.01 0.17 -0.06 -0.04 1.21 1.27 2yu3A13 ILE 73 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.82 2yu3A13 ILE 73 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.64 2yu3A13 LEU 74 H -0.06 0.74 0.05 -0.55 8.37 8.55 2yu3A13 LEU 74 HA -0.14 -0.01 0.31 -0.75 4.35 3.76 2yu3A13 LEU 74 HB2 -0.12 0.19 0.08 -0.04 1.64 1.75 2yu3A13 LEU 74 HB3 -0.30 -0.02 -0.04 -0.04 1.64 1.24 2yu3A13 LEU 74 HG -0.23 -0.01 0.04 -0.04 1.64 1.40 2yu3A13 LEU 74 HD13 -0.36 -0.01 -0.06 -0.04 0.93 0.47 2yu3A13 LEU 74 HD23 -0.89 -0.01 -0.05 -0.04 0.89 -0.10 2yu3A13 LYS 75 H 0.00 0.20 -0.79 -0.55 8.42 7.28 2yu3A13 LYS 75 HA 0.06 0.06 0.56 -0.75 4.32 4.25 2yu3A13 LYS 75 HB2 0.04 0.04 0.09 -0.04 1.87 2.00 2yu3A13 LYS 75 HB3 0.02 0.10 0.13 -0.04 1.79 2.00 2yu3A13 LYS 75 HG2 0.04 -0.06 0.11 -0.04 1.46 1.50 2yu3A13 LYS 75 HG3 0.03 -0.01 0.02 -0.04 1.46 1.45 2yu3A13 LYS 75 HD2 0.02 0.11 -0.22 -0.04 1.69 1.57 2yu3A13 LYS 75 HD3 0.02 -0.06 -0.14 -0.04 1.68 1.45 2yu3A13 LYS 75 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.91 2yu3A13 LYS 75 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 2yu3A13 ASN 76 H 0.01 0.36 -0.21 -0.55 8.53 8.15 2yu3A13 ASN 76 HA 0.02 0.03 0.47 -0.75 4.76 4.52 2yu3A13 ASN 76 HB2 0.01 0.20 0.31 -0.04 2.88 3.36 2yu3A13 ASN 76 HB3 0.01 -0.04 0.08 -0.04 2.79 2.80 2yu3A13 ASN 76 HD21 0.00 0.03 -0.07 -0.04 7.03 6.95 2yu3A13 ASN 76 HD22 0.00 -0.10 -0.03 -0.04 7.74 7.57 2yu3A13 LEU 77 H 0.03 0.51 0.03 -0.55 8.37 8.39 2yu3A13 LEU 77 HA 0.05 0.02 0.31 -0.75 4.35 3.98 2yu3A13 LEU 77 HB2 0.07 0.09 0.03 -0.04 1.64 1.79 2yu3A13 LEU 77 HB3 0.13 -0.04 -0.09 -0.04 1.64 1.60 2yu3A13 LEU 77 HG 0.07 -0.01 0.01 -0.04 1.64 1.67 2yu3A13 LEU 77 HD13 0.16 0.01 -0.09 -0.04 0.93 0.97 2yu3A13 LEU 77 HD23 0.13 -0.00 -0.04 -0.04 0.89 0.93 2yu3A13 GLU 78 H 0.07 0.23 -0.66 -0.55 8.60 7.69 2yu3A13 GLU 78 HA 0.07 0.03 0.35 -0.75 4.29 3.99 2yu3A13 GLU 78 HB2 0.10 0.21 0.16 -0.04 2.09 2.52 2yu3A13 GLU 78 HB3 0.06 0.06 0.08 -0.04 1.99 2.14 2yu3A13 GLU 78 HG2 0.08 -0.05 0.01 -0.04 2.34 2.34 2yu3A13 GLU 78 HG3 0.09 -0.01 0.02 -0.04 2.34 2.40 2yu3A13 SER 79 H 0.04 0.48 -0.04 -0.55 8.46 8.39 2yu3A13 SER 79 HA 0.02 0.03 0.41 -0.75 4.49 4.20 2yu3A13 SER 79 HB2 0.02 0.15 0.23 -0.04 3.95 4.31 2yu3A13 SER 79 HB3 0.02 -0.02 -0.01 -0.04 3.93 3.87 2yu3A13 LYS 80 H 0.03 0.41 -0.39 -0.55 8.42 7.91 2yu3A13 LYS 80 HA 0.01 0.01 0.40 -0.75 4.32 3.99 2yu3A13 LYS 80 HB2 0.02 0.05 0.06 -0.04 1.87 1.96 2yu3A13 LYS 80 HB3 0.00 -0.12 0.09 -0.04 1.79 1.72 2yu3A13 LYS 80 HG2 0.01 0.00 -0.03 -0.04 1.46 1.40 2yu3A13 LYS 80 HG3 0.02 -0.01 -0.26 -0.04 1.46 1.16 2yu3A13 LYS 80 HD2 -0.01 -0.08 -0.00 -0.04 1.69 1.56 2yu3A13 LYS 80 HD3 -0.00 -0.06 -0.04 -0.04 1.68 1.54 2yu3A13 LYS 80 HE2 0.00 -0.02 -0.25 -0.04 2.99 2.68 2yu3A13 LYS 80 HE3 -0.02 -0.01 -0.13 -0.04 2.99 2.78 2yu3A13 LYS 81 H 0.03 0.45 -0.60 -0.55 8.42 7.75 2yu3A13 LYS 81 HA 0.03 0.10 0.37 -0.75 4.32 4.07 2yu3A13 LYS 81 HB2 0.01 0.03 -0.20 -0.04 1.87 1.67 2yu3A13 LYS 81 HB3 0.01 0.09 0.22 -0.04 1.79 2.07 2yu3A13 LYS 81 HG2 0.02 -0.01 0.15 -0.04 1.46 1.57 2yu3A13 LYS 81 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 2yu3A13 LYS 81 HD2 0.01 -0.04 0.03 -0.04 1.69 1.64 2yu3A13 LYS 81 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2yu3A13 LYS 81 HE2 0.01 0.01 0.05 -0.04 2.99 3.02 2yu3A13 LYS 81 HE3 0.01 -0.01 0.03 -0.04 2.99 2.99 2yu3A13 LEU 82 H 0.06 0.32 -0.07 -0.55 8.37 8.13 2yu3A13 LEU 82 HA 0.07 0.23 0.79 -0.75 4.35 4.69 2yu3A13 LEU 82 HB2 0.10 -0.05 0.06 -0.04 1.64 1.71 2yu3A13 LEU 82 HB3 0.13 0.01 0.07 -0.04 1.64 1.81 2yu3A13 LEU 82 HG 0.01 0.12 -0.21 -0.04 1.64 1.52 2yu3A13 LEU 82 HD13 -0.09 -0.06 0.01 -0.04 0.93 0.75 2yu3A13 LEU 82 HD23 -0.03 0.00 0.03 -0.04 0.89 0.86 2yu3A13 ILE 83 H 0.09 0.11 0.02 -0.55 8.25 7.93 2yu3A13 ILE 83 HA 0.06 -0.00 0.99 -0.75 4.18 4.48 2yu3A13 ILE 83 HB 0.07 0.26 0.13 -0.04 1.89 2.31 2yu3A13 ILE 83 HG12 0.12 -0.07 -0.35 -0.04 1.49 1.15 2yu3A13 ILE 83 HG13 0.12 0.02 -0.36 -0.04 1.21 0.95 2yu3A13 ILE 83 HG23 0.10 -0.03 -0.17 -0.04 0.93 0.79 2yu3A13 ILE 83 HD13 0.15 0.01 -0.12 -0.04 0.88 0.88 2yu3A13 LYS 84 H 0.01 0.81 0.17 -0.55 8.42 8.85 2yu3A13 LYS 84 HA -0.01 0.10 0.84 -0.75 4.32 4.49 2yu3A13 LYS 84 HB2 -0.04 0.04 -0.08 -0.04 1.87 1.75 2yu3A13 LYS 84 HB3 -0.01 0.03 -0.24 -0.04 1.79 1.52 2yu3A13 LYS 84 HG2 -0.03 0.02 -0.41 -0.04 1.46 1.00 2yu3A13 LYS 84 HG3 -0.06 -0.03 -0.14 -0.04 1.46 1.18 2yu3A13 LYS 84 HD2 -0.03 -0.02 -0.11 -0.04 1.69 1.49 2yu3A13 LYS 84 HD3 -0.02 -0.05 -0.17 -0.04 1.68 1.40 2yu3A13 LYS 84 HE2 -0.04 0.18 -0.11 -0.04 2.99 2.98 2yu3A13 LYS 84 HE3 -0.05 -0.03 -0.09 -0.04 2.99 2.78 2yu3A13 ALA 85 H -0.08 0.14 0.11 -0.55 8.40 8.02 2yu3A13 ALA 85 HA -0.49 0.03 0.66 -0.75 4.34 3.78 2yu3A13 ALA 85 HB3 -0.34 0.01 0.07 -0.04 1.41 1.10 2yu3A13 VAL 86 H -0.40 0.46 0.19 -0.55 8.24 7.94 2yu3A13 VAL 86 HA -0.15 0.13 0.90 -0.75 4.13 4.25 2yu3A13 VAL 86 HB -0.16 0.05 -0.10 -0.04 2.12 1.87 2yu3A13 VAL 86 HG13 -0.12 0.02 -0.27 -0.04 0.97 0.57 2yu3A13 VAL 86 HG23 -0.25 0.04 -0.26 -0.04 0.95 0.44 2yu3A13 LYS 87 H -0.10 0.16 0.09 -0.55 8.42 8.01 2yu3A13 LYS 87 HA -0.07 -0.01 0.64 -0.75 4.32 4.13 2yu3A13 LYS 87 HB2 -0.01 0.12 0.04 -0.04 1.87 1.98 2yu3A13 LYS 87 HB3 -0.05 -0.02 0.06 -0.04 1.79 1.74 2yu3A13 LYS 87 HG2 -0.05 -0.04 0.08 -0.04 1.46 1.41 2yu3A13 LYS 87 HG3 -0.02 0.01 -0.26 -0.04 1.46 1.15 2yu3A13 LYS 87 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.60 2yu3A13 LYS 87 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2yu3A13 LYS 87 HE2 0.00 0.08 -0.13 -0.04 2.99 2.90 2yu3A13 LYS 87 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 2yu3A13 SER 88 H 0.05 0.11 0.23 -0.55 8.46 8.30 2yu3A13 SER 88 HA 0.04 0.13 0.71 -0.75 4.49 4.62 2yu3A13 SER 88 HB2 0.33 0.01 0.06 -0.04 3.95 4.32 2yu3A13 SER 88 HB3 0.30 0.02 0.21 -0.04 3.93 4.42 2yu3A13 VAL 89 H 0.04 0.17 0.17 -0.55 8.24 8.08 2yu3A13 VAL 89 HA 0.03 0.06 0.60 -0.75 4.13 4.06 2yu3A13 VAL 89 HB 0.02 0.01 0.10 -0.04 2.12 2.21 2yu3A13 VAL 89 HG13 0.01 0.01 -0.10 -0.04 0.97 0.86 2yu3A13 VAL 89 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 2yu3A13 SER 90 H 0.03 0.09 0.17 -0.55 8.46 8.20 2yu3A13 SER 90 HA 0.02 0.12 0.54 -0.75 4.49 4.42 2yu3A13 SER 90 HB2 0.04 0.14 -0.03 -0.04 3.95 4.05 2yu3A13 SER 90 HB3 0.03 -0.13 -0.07 -0.04 3.93 3.71 2yu3A13 GLY 91 H 0.02 -0.01 0.10 -0.55 8.43 8.00 2yu3A13 GLY 91 HA2 0.01 0.28 0.85 -0.51 4.01 4.64 2yu3A13 GLY 91 HA3 0.01 0.05 0.24 -0.51 4.01 3.81 2yu3A13 PRO 92 HA 0.01 0.13 0.46 -0.51 4.44 4.52 2yu3A13 PRO 92 HB2 0.00 0.07 -0.01 -0.04 2.28 2.30 2yu3A13 PRO 92 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 2yu3A13 PRO 92 HG2 0.00 -0.05 0.10 -0.04 2.03 2.05 2yu3A13 PRO 92 HG3 0.00 0.10 0.08 -0.04 2.03 2.17 2yu3A13 PRO 92 HD2 0.01 0.11 0.20 -0.04 3.68 3.96 2yu3A13 PRO 92 HD3 0.00 0.21 0.18 -0.04 3.65 4.00 2yu3A13 SER 93 H 0.01 0.13 -0.07 -0.55 8.46 7.98 2yu3A13 SER 93 HA 0.01 0.22 0.65 -0.75 4.49 4.61 2yu3A13 SER 93 HB2 0.01 -0.01 0.04 -0.04 3.95 3.94 2yu3A13 SER 93 HB3 0.01 0.01 0.18 -0.04 3.93 4.09 2yu3A13 SER 94 H 0.01 0.10 -0.34 -0.55 8.46 7.68 2yu3A13 SER 94 HA 0.01 0.16 0.51 -0.75 4.49 4.42 2yu3A13 SER 94 HB2 0.01 0.12 -0.17 -0.04 3.95 3.87 2yu3A13 SER 94 HB3 0.01 -0.05 0.07 -0.04 3.93 3.91 2yu3A13 GLY 95 H 0.02 0.23 -0.08 -0.55 8.43 8.05 2yu3A13 GLY 95 HA2 0.04 0.09 0.15 -0.51 4.01 3.78 2yu3A13 GLY 95 HA3 0.03 0.23 0.73 -0.51 4.01 4.50