============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 43 0.900 -14.249 6.994 -2.695 -99.200 -91.000 TYR 48 0.840 -9.990 4.330 8.638 -99.200 -91.000 TYR 61 0.840 -24.503 22.929 9.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y00A11 MET 1 HA 0.00 -0.07 0.19 -0.75 4.52 3.88 1y00A11 MET 1 HB2 0.00 -0.00 0.03 -0.04 2.15 2.14 1y00A11 MET 1 HB3 0.00 -0.02 -0.17 -0.04 2.03 1.80 1y00A11 MET 1 HG2 0.00 -0.02 0.03 -0.04 2.63 2.60 1y00A11 MET 1 HG3 0.00 0.01 0.01 -0.04 2.56 2.54 1y00A11 MET 1 HE3 0.01 0.01 -0.02 -0.04 2.10 2.05 1y00A11 LEU 2 H 0.00 0.14 0.05 -0.55 8.37 8.01 1y00A11 LEU 2 HA 0.00 0.19 0.94 -0.75 4.35 4.74 1y00A11 LEU 2 HB2 0.00 -0.04 0.12 -0.04 1.64 1.68 1y00A11 LEU 2 HB3 0.00 -0.00 -0.07 -0.04 1.64 1.54 1y00A11 LEU 2 HG 0.00 0.12 -0.11 -0.04 1.64 1.62 1y00A11 LEU 2 HD13 0.00 0.02 -0.16 -0.04 0.93 0.75 1y00A11 LEU 2 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1y00A11 ILE 3 H 0.00 0.23 0.05 -0.55 8.25 7.98 1y00A11 ILE 3 HA 0.00 0.13 0.78 -0.75 4.18 4.34 1y00A11 ILE 3 HB 0.00 0.01 0.16 -0.04 1.89 2.02 1y00A11 ILE 3 HG12 0.00 -0.03 -0.19 -0.04 1.49 1.24 1y00A11 ILE 3 HG13 0.00 0.02 -0.04 -0.04 1.21 1.15 1y00A11 ILE 3 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 1y00A11 ILE 3 HD13 0.00 0.01 -0.09 -0.04 0.88 0.77 1y00A11 LEU 4 H 0.00 0.28 0.09 -0.55 8.37 8.20 1y00A11 LEU 4 HA 0.00 0.14 0.93 -0.75 4.35 4.67 1y00A11 LEU 4 HB2 0.00 -0.01 0.05 -0.04 1.64 1.64 1y00A11 LEU 4 HB3 0.00 0.08 -0.04 -0.04 1.64 1.64 1y00A11 LEU 4 HG 0.00 -0.01 -0.07 -0.04 1.64 1.53 1y00A11 LEU 4 HD13 0.00 0.05 -0.03 -0.04 0.93 0.91 1y00A11 LEU 4 HD23 0.00 -0.05 -0.44 -0.04 0.89 0.36 1y00A11 THR 5 H 0.00 0.13 0.09 -0.55 8.28 7.95 1y00A11 THR 5 HA 0.00 0.04 0.40 -0.75 4.39 4.07 1y00A11 THR 5 HB 0.00 -0.00 -0.06 -0.04 4.32 4.22 1y00A11 THR 5 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 1y00A11 ARG 6 H 0.00 0.23 0.23 -0.55 8.46 8.36 1y00A11 ARG 6 HA 0.00 0.06 0.62 -0.75 4.34 4.27 1y00A11 ARG 6 HB2 0.00 0.01 0.02 -0.04 1.90 1.89 1y00A11 ARG 6 HB3 0.00 -0.07 0.03 -0.04 1.80 1.72 1y00A11 ARG 6 HG2 0.00 -0.05 -0.06 -0.04 1.67 1.52 1y00A11 ARG 6 HG3 0.00 0.24 -0.92 -0.04 1.67 0.95 1y00A11 ARG 6 HD2 0.00 0.10 -0.02 -0.04 3.22 3.27 1y00A11 ARG 6 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 1y00A11 ARG 7 H 0.00 0.06 -0.09 -0.55 8.46 7.88 1y00A11 ARG 7 HA -0.00 0.27 0.36 -0.75 4.34 4.22 1y00A11 ARG 7 HB2 -0.00 0.29 0.19 -0.04 1.90 2.34 1y00A11 ARG 7 HB3 -0.00 -0.22 -0.07 -0.04 1.80 1.48 1y00A11 ARG 7 HG2 -0.00 0.03 -0.31 -0.04 1.67 1.35 1y00A11 ARG 7 HG3 -0.00 0.08 -0.02 -0.04 1.67 1.68 1y00A11 ARG 7 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.11 1y00A11 ARG 7 HD3 -0.00 -0.03 -0.07 -0.04 3.22 3.08 1y00A11 VAL 8 H -0.00 0.11 0.02 -0.55 8.24 7.82 1y00A11 VAL 8 HA -0.00 0.03 0.34 -0.75 4.13 3.75 1y00A11 VAL 8 HB -0.00 -0.09 0.12 -0.04 2.12 2.11 1y00A11 VAL 8 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.90 1y00A11 VAL 8 HG23 -0.00 0.01 0.05 -0.04 0.95 0.97 1y00A11 GLY 9 H -0.00 0.05 -0.17 -0.55 8.43 7.76 1y00A11 GLY 9 HA2 -0.00 0.13 0.61 -0.51 4.01 4.25 1y00A11 GLY 9 HA3 -0.00 0.02 0.29 -0.51 4.01 3.81 1y00A11 GLU 10 H -0.00 0.15 -0.00 -0.55 8.60 8.20 1y00A11 GLU 10 HA 0.00 0.26 0.88 -0.75 4.29 4.68 1y00A11 GLU 10 HB2 0.00 -0.08 0.10 -0.04 2.09 2.07 1y00A11 GLU 10 HB3 0.00 -0.03 0.20 -0.04 1.99 2.11 1y00A11 GLU 10 HG2 0.00 -0.13 -0.11 -0.04 2.34 2.06 1y00A11 GLU 10 HG3 0.00 0.05 0.02 -0.04 2.34 2.38 1y00A11 THR 11 H 0.00 0.11 0.05 -0.55 8.28 7.89 1y00A11 THR 11 HA 0.00 0.06 0.29 -0.75 4.39 3.99 1y00A11 THR 11 HB 0.00 0.20 0.29 -0.04 4.32 4.78 1y00A11 THR 11 HG23 0.00 -0.01 -0.23 -0.04 1.22 0.94 1y00A11 LEU 12 H 0.00 0.41 0.28 -0.55 8.37 8.51 1y00A11 LEU 12 HA 0.00 0.25 0.97 -0.75 4.35 4.82 1y00A11 LEU 12 HB2 0.00 0.03 0.08 -0.04 1.64 1.72 1y00A11 LEU 12 HB3 0.00 -0.01 0.05 -0.04 1.64 1.64 1y00A11 LEU 12 HG 0.01 -0.10 -0.32 -0.04 1.64 1.19 1y00A11 LEU 12 HD13 0.01 0.02 -0.04 -0.04 0.93 0.87 1y00A11 LEU 12 HD23 0.01 0.01 0.15 -0.04 0.89 1.02 1y00A11 MET 13 H 0.00 0.24 0.06 -0.55 8.47 8.23 1y00A11 MET 13 HA 0.00 0.08 0.82 -0.75 4.52 4.68 1y00A11 MET 13 HB2 0.00 0.11 -0.20 -0.04 2.15 2.02 1y00A11 MET 13 HB3 0.00 0.03 0.09 -0.04 2.03 2.11 1y00A11 MET 13 HG2 0.00 -0.06 -0.32 -0.04 2.63 2.21 1y00A11 MET 13 HG3 0.00 -0.09 -0.17 -0.04 2.56 2.26 1y00A11 MET 13 HE3 0.00 -0.03 -0.22 -0.04 2.10 1.81 1y00A11 ILE 14 H 0.01 0.19 0.03 -0.55 8.25 7.92 1y00A11 ILE 14 HA 0.01 0.21 0.93 -0.75 4.18 4.57 1y00A11 ILE 14 HB 0.01 0.03 -0.03 -0.04 1.89 1.85 1y00A11 ILE 14 HG12 0.01 0.03 -0.03 -0.04 1.49 1.45 1y00A11 ILE 14 HG13 0.01 0.01 -0.28 -0.04 1.21 0.91 1y00A11 ILE 14 HG23 0.01 -0.00 0.06 -0.04 0.93 0.95 1y00A11 ILE 14 HD13 0.01 -0.01 0.06 -0.04 0.88 0.89 1y00A11 GLY 15 H 0.01 0.28 0.07 -0.55 8.43 8.24 1y00A11 GLY 15 HA2 0.01 0.08 0.32 -0.51 4.01 3.91 1y00A11 GLY 15 HA3 0.01 0.11 0.92 -0.51 4.01 4.54 1y00A11 ASP 16 H 0.00 -0.06 0.05 -0.55 8.40 7.85 1y00A11 ASP 16 HA 0.00 0.15 0.45 -0.75 4.63 4.48 1y00A11 ASP 16 HB2 0.00 0.03 0.15 -0.04 2.71 2.86 1y00A11 ASP 16 HB3 0.00 0.14 -0.16 -0.04 2.70 2.64 1y00A11 GLU 17 H 0.00 -0.19 0.04 -0.55 8.60 7.91 1y00A11 GLU 17 HA 0.00 0.11 0.29 -0.75 4.29 3.94 1y00A11 GLU 17 HB2 0.00 -0.01 -0.42 -0.04 2.09 1.63 1y00A11 GLU 17 HB3 0.00 -0.04 0.23 -0.04 1.99 2.14 1y00A11 GLU 17 HG2 0.00 -0.02 0.12 -0.04 2.34 2.40 1y00A11 GLU 17 HG3 0.00 0.22 0.29 -0.04 2.34 2.81 1y00A11 VAL 18 H 0.00 -0.00 0.05 -0.55 8.24 7.74 1y00A11 VAL 18 HA 0.00 0.26 1.00 -0.75 4.13 4.63 1y00A11 VAL 18 HB 0.00 0.04 0.31 -0.04 2.12 2.43 1y00A11 VAL 18 HG13 0.00 0.04 -0.04 -0.04 0.97 0.94 1y00A11 VAL 18 HG23 0.01 0.02 -0.00 -0.04 0.95 0.93 1y00A11 THR 19 H 0.00 0.21 0.21 -0.55 8.28 8.16 1y00A11 THR 19 HA 0.00 0.14 0.48 -0.75 4.39 4.26 1y00A11 THR 19 HB 0.00 0.15 0.32 -0.04 4.32 4.75 1y00A11 THR 19 HG23 0.00 0.06 -0.24 -0.04 1.22 1.00 1y00A11 VAL 20 H 0.00 0.56 0.31 -0.55 8.24 8.57 1y00A11 VAL 20 HA 0.00 0.03 1.18 -0.75 4.13 4.59 1y00A11 VAL 20 HB 0.01 -0.05 0.18 -0.04 2.12 2.22 1y00A11 VAL 20 HG13 0.01 0.03 -0.08 -0.04 0.97 0.90 1y00A11 VAL 20 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.86 1y00A11 THR 21 H 0.00 0.37 0.21 -0.55 8.28 8.31 1y00A11 THR 21 HA 0.00 0.02 0.76 -0.75 4.39 4.42 1y00A11 THR 21 HB -0.00 -0.02 0.15 -0.04 4.32 4.41 1y00A11 THR 21 HG23 -0.00 -0.02 -0.02 -0.04 1.22 1.14 1y00A11 VAL 22 H 0.00 0.09 0.02 -0.55 8.24 7.80 1y00A11 VAL 22 HA -0.00 -0.01 0.59 -0.75 4.13 3.95 1y00A11 VAL 22 HB -0.00 0.12 0.04 -0.04 2.12 2.24 1y00A11 VAL 22 HG13 0.00 -0.00 -0.08 -0.04 0.97 0.85 1y00A11 VAL 22 HG23 0.00 -0.02 -0.02 -0.04 0.95 0.86 1y00A11 LEU 23 H -0.01 0.26 0.10 -0.55 8.37 8.17 1y00A11 LEU 23 HA -0.00 0.34 0.60 -0.75 4.35 4.53 1y00A11 LEU 23 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.63 1y00A11 LEU 23 HB3 -0.01 0.02 0.18 -0.04 1.64 1.79 1y00A11 LEU 23 HG -0.01 -0.08 0.15 -0.04 1.64 1.66 1y00A11 LEU 23 HD13 -0.00 0.08 0.10 -0.04 0.93 1.06 1y00A11 LEU 23 HD23 -0.00 -0.00 0.07 -0.04 0.89 0.91 1y00A11 GLY 24 H -0.01 0.03 0.13 -0.55 8.43 8.04 1y00A11 GLY 24 HA2 -0.01 -0.05 0.40 -0.51 4.01 3.83 1y00A11 GLY 24 HA3 -0.01 0.22 0.50 -0.51 4.01 4.21 1y00A11 VAL 25 H -0.01 0.07 0.04 -0.55 8.24 7.79 1y00A11 VAL 25 HA -0.00 0.16 0.59 -0.75 4.13 4.12 1y00A11 VAL 25 HB -0.00 -0.03 0.15 -0.04 2.12 2.20 1y00A11 VAL 25 HG13 -0.00 -0.00 -0.12 -0.04 0.97 0.80 1y00A11 VAL 25 HG23 -0.00 -0.02 -0.12 -0.04 0.95 0.77 1y00A11 LYS 26 H -0.01 0.32 0.20 -0.55 8.42 8.38 1y00A11 LYS 26 HA -0.00 0.08 0.72 -0.75 4.32 4.36 1y00A11 LYS 26 HB2 -0.01 -0.08 -0.13 -0.04 1.87 1.61 1y00A11 LYS 26 HB3 -0.01 0.24 -0.03 -0.04 1.79 1.96 1y00A11 LYS 26 HG2 -0.01 -0.05 0.15 -0.04 1.46 1.51 1y00A11 LYS 26 HG3 -0.01 -0.02 -0.10 -0.04 1.46 1.30 1y00A11 LYS 26 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 1y00A11 LYS 26 HD3 -0.01 0.08 0.01 -0.04 1.68 1.72 1y00A11 LYS 26 HE2 -0.00 0.01 0.07 -0.04 2.99 3.03 1y00A11 LYS 26 HE3 -0.00 -0.03 0.05 -0.04 2.99 2.96 1y00A11 GLY 27 H -0.00 0.09 0.11 -0.55 8.43 8.07 1y00A11 GLY 27 HA2 -0.00 0.07 0.41 -0.51 4.01 3.97 1y00A11 GLY 27 HA3 -0.00 0.01 0.30 -0.51 4.01 3.81 1y00A11 ASN 28 H -0.00 0.10 0.10 -0.55 8.53 8.18 1y00A11 ASN 28 HA -0.00 -0.00 0.39 -0.75 4.76 4.39 1y00A11 ASN 28 HB2 -0.00 0.12 -0.37 -0.04 2.88 2.58 1y00A11 ASN 28 HB3 -0.00 0.00 0.18 -0.04 2.79 2.94 1y00A11 ASN 28 HD21 -0.00 0.03 -0.04 -0.04 7.03 6.98 1y00A11 ASN 28 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 1y00A11 GLN 29 H -0.00 0.31 0.27 -0.55 8.47 8.50 1y00A11 GLN 29 HA -0.00 0.11 0.88 -0.75 4.36 4.59 1y00A11 GLN 29 HB2 -0.01 -0.01 0.11 -0.04 2.15 2.21 1y00A11 GLN 29 HB3 -0.01 0.04 -0.03 -0.04 2.02 1.98 1y00A11 GLN 29 HG2 0.00 0.02 -0.02 -0.04 2.40 2.36 1y00A11 GLN 29 HG3 -0.00 -0.08 -0.17 -0.04 2.39 2.10 1y00A11 GLN 29 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 1y00A11 GLN 29 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1y00A11 VAL 30 H -0.01 0.11 0.12 -0.55 8.24 7.92 1y00A11 VAL 30 HA -0.01 0.10 0.76 -0.75 4.13 4.23 1y00A11 VAL 30 HB -0.01 0.27 -0.02 -0.04 2.12 2.33 1y00A11 VAL 30 HG13 -0.00 0.03 0.02 -0.04 0.97 0.97 1y00A11 VAL 30 HG23 -0.00 -0.02 0.07 -0.04 0.95 0.95 1y00A11 ARG 31 H -0.01 0.26 0.17 -0.55 8.46 8.33 1y00A11 ARG 31 HA -0.03 0.03 0.56 -0.75 4.34 4.14 1y00A11 ARG 31 HB2 -0.02 -0.10 0.15 -0.04 1.90 1.90 1y00A11 ARG 31 HB3 -0.03 0.01 0.01 -0.04 1.80 1.75 1y00A11 ARG 31 HG2 -0.02 0.04 -0.05 -0.04 1.67 1.61 1y00A11 ARG 31 HG3 -0.01 -0.02 -0.00 -0.04 1.67 1.59 1y00A11 ARG 31 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1y00A11 ARG 31 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 1y00A11 ILE 32 H -0.03 0.18 0.20 -0.55 8.25 8.05 1y00A11 ILE 32 HA -0.01 0.14 0.57 -0.75 4.18 4.13 1y00A11 ILE 32 HB -0.01 -0.05 0.03 -0.04 1.89 1.82 1y00A11 ILE 32 HG12 -0.01 0.22 0.01 -0.04 1.49 1.67 1y00A11 ILE 32 HG13 -0.00 -0.05 -0.01 -0.04 1.21 1.10 1y00A11 ILE 32 HG23 -0.00 0.00 -0.18 -0.04 0.93 0.71 1y00A11 ILE 32 HD13 -0.00 0.03 -0.18 -0.04 0.88 0.69 1y00A11 GLY 33 H -0.01 0.16 0.33 -0.55 8.43 8.36 1y00A11 GLY 33 HA2 -0.02 0.13 0.84 -0.51 4.01 4.46 1y00A11 GLY 33 HA3 -0.01 0.01 0.38 -0.51 4.01 3.88 1y00A11 VAL 34 H -0.01 0.24 0.15 -0.55 8.24 8.07 1y00A11 VAL 34 HA 0.01 0.05 0.98 -0.75 4.13 4.41 1y00A11 VAL 34 HB 0.02 0.01 0.06 -0.04 2.12 2.17 1y00A11 VAL 34 HG13 0.02 -0.00 -0.15 -0.04 0.97 0.80 1y00A11 VAL 34 HG23 0.01 0.02 -0.20 -0.04 0.95 0.74 1y00A11 ASN 35 H 0.01 0.24 0.29 -0.55 8.53 8.51 1y00A11 ASN 35 HA 0.00 0.13 1.00 -0.75 4.76 5.15 1y00A11 ASN 35 HB2 0.00 -0.10 0.04 -0.04 2.88 2.78 1y00A11 ASN 35 HB3 0.00 0.03 0.21 -0.04 2.79 2.99 1y00A11 ASN 35 HD21 0.00 -0.00 -0.10 -0.04 7.03 6.89 1y00A11 ASN 35 HD22 -0.00 -0.02 -0.05 -0.04 7.74 7.63 1y00A11 ALA 36 H 0.00 0.27 0.11 -0.55 8.40 8.23 1y00A11 ALA 36 HA 0.00 0.11 0.88 -0.75 4.34 4.59 1y00A11 ALA 36 HB3 0.01 0.02 -0.06 -0.04 1.41 1.33 1y00A11 PRO 37 HA -0.00 0.13 0.58 -0.51 4.44 4.64 1y00A11 PRO 37 HB2 -0.00 -0.15 0.08 -0.04 2.28 2.17 1y00A11 PRO 37 HB3 -0.00 0.14 0.13 -0.04 2.02 2.25 1y00A11 PRO 37 HG2 -0.00 -0.20 0.06 -0.04 2.03 1.85 1y00A11 PRO 37 HG3 -0.00 0.36 0.08 -0.04 2.03 2.43 1y00A11 PRO 37 HD2 -0.00 0.03 0.21 -0.04 3.68 3.87 1y00A11 PRO 37 HD3 0.00 0.26 0.32 -0.04 3.65 4.19 1y00A11 LYS 38 H -0.01 0.18 0.15 -0.55 8.42 8.18 1y00A11 LYS 38 HA -0.02 0.21 0.57 -0.75 4.32 4.32 1y00A11 LYS 38 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.94 1y00A11 LYS 38 HB3 -0.01 0.02 0.10 -0.04 1.79 1.85 1y00A11 LYS 38 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.44 1y00A11 LYS 38 HG3 -0.03 0.03 0.09 -0.04 1.46 1.51 1y00A11 LYS 38 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.58 1y00A11 LYS 38 HD3 -0.01 0.00 -0.10 -0.04 1.68 1.53 1y00A11 LYS 38 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 1y00A11 LYS 38 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1y00A11 GLU 39 H -0.01 -0.04 -0.64 -0.55 8.60 7.36 1y00A11 GLU 39 HA -0.01 0.19 0.71 -0.75 4.29 4.43 1y00A11 GLU 39 HB2 -0.00 -0.06 0.02 -0.04 2.09 2.00 1y00A11 GLU 39 HB3 -0.00 0.02 -0.10 -0.04 1.99 1.86 1y00A11 GLU 39 HG2 -0.00 0.04 0.05 -0.04 2.34 2.38 1y00A11 GLU 39 HG3 -0.00 -0.01 -0.03 -0.04 2.34 2.26 1y00A11 VAL 40 H -0.01 0.05 -0.10 -0.55 8.24 7.64 1y00A11 VAL 40 HA -0.00 0.12 0.61 -0.75 4.13 4.10 1y00A11 VAL 40 HB -0.00 0.06 -0.06 -0.04 2.12 2.07 1y00A11 VAL 40 HG13 0.00 0.00 -0.07 -0.04 0.97 0.87 1y00A11 VAL 40 HG23 -0.00 -0.02 -0.11 -0.04 0.95 0.78 1y00A11 SER 41 H 0.00 0.11 0.08 -0.55 8.46 8.11 1y00A11 SER 41 HA -0.01 0.06 0.30 -0.75 4.49 4.08 1y00A11 SER 41 HB2 0.02 -0.03 0.17 -0.04 3.95 4.06 1y00A11 SER 41 HB3 0.04 0.00 0.02 -0.04 3.93 3.95 1y00A11 VAL 42 H -0.06 0.25 0.24 -0.55 8.24 8.12 1y00A11 VAL 42 HA 0.01 0.13 0.92 -0.75 4.13 4.44 1y00A11 VAL 42 HB -0.01 0.05 -0.13 -0.04 2.12 1.99 1y00A11 VAL 42 HG13 -0.05 0.01 0.04 -0.04 0.97 0.94 1y00A11 VAL 42 HG23 0.01 -0.02 -0.17 -0.04 0.95 0.73 1y00A11 HIS 43 H 0.08 0.27 0.10 -0.55 8.41 8.31 1y00A11 HIS 43 HA -0.00 0.12 0.88 -0.75 4.63 4.88 1y00A11 HIS 43 HB2 -0.01 0.01 -0.06 -0.04 3.26 3.16 1y00A11 HIS 43 HB3 -0.01 0.04 -0.10 -0.04 3.20 3.08 1y00A11 HIS 43 HD2 -0.02 -0.12 -0.03 -0.04 6.97 6.76 1y00A11 HIS 43 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.66 1y00A11 ARG 44 H 0.10 0.06 -0.01 -0.55 8.46 8.07 1y00A11 ARG 44 HA 0.02 0.18 0.62 -0.75 4.34 4.41 1y00A11 ARG 44 HB2 0.06 0.09 -0.32 -0.04 1.90 1.69 1y00A11 ARG 44 HB3 0.06 -0.12 0.04 -0.04 1.80 1.74 1y00A11 ARG 44 HG2 0.03 -0.02 -0.13 -0.04 1.67 1.51 1y00A11 ARG 44 HG3 0.06 0.06 0.05 -0.04 1.67 1.80 1y00A11 ARG 44 HD2 0.10 0.02 -0.06 -0.04 3.22 3.25 1y00A11 ARG 44 HD3 0.17 -0.03 -0.07 -0.04 3.22 3.26 1y00A11 GLU 45 H 0.00 0.21 0.07 -0.55 8.60 8.34 1y00A11 GLU 45 HA -0.12 0.13 0.60 -0.75 4.29 4.14 1y00A11 GLU 45 HB2 -0.80 0.09 -0.29 -0.04 2.09 1.05 1y00A11 GLU 45 HB3 -0.54 -0.29 0.07 -0.04 1.99 1.18 1y00A11 GLU 45 HG2 -0.98 0.06 0.03 -0.04 2.34 1.41 1y00A11 GLU 45 HG3 -0.31 -0.12 0.11 -0.04 2.34 1.98 1y00A11 GLU 46 H -0.02 0.25 0.15 -0.55 8.60 8.43 1y00A11 GLU 46 HA 0.02 0.10 0.44 -0.75 4.29 4.10 1y00A11 GLU 46 HB2 0.02 0.09 0.06 -0.04 2.09 2.22 1y00A11 GLU 46 HB3 0.02 0.05 0.14 -0.04 1.99 2.16 1y00A11 GLU 46 HG2 -0.01 -0.09 0.16 -0.04 2.34 2.35 1y00A11 GLU 46 HG3 0.01 0.07 -0.04 -0.04 2.34 2.34 1y00A11 ILE 47 H -0.00 0.07 -0.12 -0.55 8.25 7.65 1y00A11 ILE 47 HA 0.06 0.18 0.39 -0.75 4.18 4.05 1y00A11 ILE 47 HB 0.04 0.04 0.07 -0.04 1.89 2.00 1y00A11 ILE 47 HG12 0.14 0.01 -0.13 -0.04 1.49 1.48 1y00A11 ILE 47 HG13 0.09 0.01 -0.05 -0.04 1.21 1.22 1y00A11 ILE 47 HG23 0.07 -0.00 0.00 -0.04 0.93 0.96 1y00A11 ILE 47 HD13 0.05 0.02 -0.01 -0.04 0.88 0.90 1y00A11 TYR 48 H 0.16 -0.02 -0.31 -0.55 8.29 7.56 1y00A11 TYR 48 HA 0.01 0.09 0.36 -0.75 4.56 4.26 1y00A11 TYR 48 HB2 0.01 0.08 0.15 -0.04 3.06 3.27 1y00A11 TYR 48 HB3 0.01 0.04 -0.02 -0.04 2.98 2.97 1y00A11 TYR 48 HD2 0.01 -0.05 -0.06 -0.04 7.15 7.01 1y00A11 TYR 48 HE2 0.01 0.03 -0.02 -0.04 6.85 6.82 1y00A11 GLN 49 H 0.12 0.35 -0.21 -0.55 8.47 8.19 1y00A11 GLN 49 HA 0.05 0.05 0.73 -0.75 4.36 4.44 1y00A11 GLN 49 HB2 0.04 0.03 0.16 -0.04 2.15 2.34 1y00A11 GLN 49 HB3 0.02 0.05 -0.04 -0.04 2.02 2.02 1y00A11 GLN 49 HG2 0.03 0.05 0.00 -0.04 2.40 2.44 1y00A11 GLN 49 HG3 0.07 -0.05 -0.07 -0.04 2.39 2.30 1y00A11 GLN 49 HE21 0.02 0.03 -0.08 -0.04 6.97 6.90 1y00A11 GLN 49 HE22 -0.01 0.04 -0.12 -0.04 7.69 7.56 1y00A11 ARG 50 H 0.04 0.43 0.15 -0.55 8.46 8.53 1y00A11 ARG 50 HA 0.02 -0.03 0.29 -0.75 4.34 3.86 1y00A11 ARG 50 HB2 0.03 0.05 0.08 -0.04 1.90 2.03 1y00A11 ARG 50 HB3 0.03 0.07 0.04 -0.04 1.80 1.90 1y00A11 ARG 50 HG2 0.02 -0.08 0.08 -0.04 1.67 1.65 1y00A11 ARG 50 HG3 0.02 -0.02 0.13 -0.04 1.67 1.76 1y00A11 ARG 50 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 1y00A11 ARG 50 HD3 0.02 0.06 -0.01 -0.04 3.22 3.24 1y00A11 ILE 51 H 0.05 0.04 -0.89 -0.55 8.25 6.90 1y00A11 ILE 51 HA 0.02 0.23 1.01 -0.75 4.18 4.70 1y00A11 ILE 51 HB 0.05 0.04 0.11 -0.04 1.89 2.05 1y00A11 ILE 51 HG12 0.05 -0.04 0.03 -0.04 1.49 1.49 1y00A11 ILE 51 HG13 0.05 -0.13 0.01 -0.04 1.21 1.10 1y00A11 ILE 51 HG23 0.02 -0.04 0.00 -0.04 0.93 0.87 1y00A11 ILE 51 HD13 0.03 0.06 -0.07 -0.04 0.88 0.85 1y00A11 GLN 52 H 0.03 0.22 0.00 -0.55 8.47 8.18 1y00A11 GLN 52 HA -0.01 0.02 0.47 -0.75 4.36 4.09 1y00A11 GLN 52 HB2 -0.03 0.02 0.30 -0.04 2.15 2.41 1y00A11 GLN 52 HB3 -0.00 -0.08 0.32 -0.04 2.02 2.21 1y00A11 GLN 52 HG2 -0.06 -0.04 0.06 -0.04 2.40 2.32 1y00A11 GLN 52 HG3 -0.02 -0.01 -0.04 -0.04 2.39 2.27 1y00A11 GLN 52 HE21 -0.05 -0.03 0.00 -0.04 6.97 6.86 1y00A11 GLN 52 HE22 -0.10 -0.02 0.03 -0.04 7.69 7.57 1y00A11 ALA 53 H 0.02 0.15 0.24 -0.55 8.40 8.27 1y00A11 ALA 53 HA 0.00 0.04 0.47 -0.75 4.34 4.10 1y00A11 ALA 53 HB3 0.01 -0.04 0.09 -0.04 1.41 1.42 1y00A11 GLU 54 H 0.02 0.54 -0.43 -0.55 8.60 8.18 1y00A11 GLU 54 HA 0.01 0.05 0.80 -0.75 4.29 4.39 1y00A11 GLU 54 HB2 0.02 -0.12 -0.08 -0.04 2.09 1.87 1y00A11 GLU 54 HB3 0.01 0.23 -0.19 -0.04 1.99 2.01 1y00A11 GLU 54 HG2 0.01 -0.07 -0.08 -0.04 2.34 2.16 1y00A11 GLU 54 HG3 0.01 -0.02 -0.05 -0.04 2.34 2.24 1y00A11 LYS 55 H 0.01 0.10 0.03 -0.55 8.42 8.00 1y00A11 LYS 55 HA 0.01 0.17 0.43 -0.75 4.32 4.17 1y00A11 LYS 55 HB2 0.00 -0.07 0.23 -0.04 1.87 2.00 1y00A11 LYS 55 HB3 0.00 -0.01 0.10 -0.04 1.79 1.84 1y00A11 LYS 55 HG2 0.00 0.12 0.01 -0.04 1.46 1.55 1y00A11 LYS 55 HG3 0.00 -0.03 0.08 -0.04 1.46 1.47 1y00A11 LYS 55 HD2 0.00 -0.05 0.04 -0.04 1.69 1.64 1y00A11 LYS 55 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 1y00A11 LYS 55 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 1y00A11 LYS 55 HE3 -0.00 -0.04 0.02 -0.04 2.99 2.93 1y00A11 SER 56 H 0.01 0.39 0.42 -0.55 8.46 8.73 1y00A11 SER 56 HA 0.02 -0.05 0.48 -0.75 4.49 4.18 1y00A11 SER 56 HB2 0.01 0.05 0.28 -0.04 3.95 4.25 1y00A11 SER 56 HB3 0.02 -0.03 0.05 -0.04 3.93 3.92 1y00A11 GLN 57 H 0.01 0.63 0.15 -0.55 8.47 8.72 1y00A11 GLN 57 HA 0.01 -0.08 0.34 -0.75 4.36 3.88 1y00A11 GLN 57 HB2 0.02 0.27 -0.50 -0.04 2.15 1.89 1y00A11 GLN 57 HB3 0.02 -0.01 0.14 -0.04 2.02 2.13 1y00A11 GLN 57 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 1y00A11 GLN 57 HG3 0.01 -0.04 -0.05 -0.04 2.39 2.27 1y00A11 GLN 57 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.91 1y00A11 GLN 57 HE22 0.02 -0.03 -0.29 -0.04 7.69 7.35 1y00A11 GLN 58 H 0.02 0.18 0.12 -0.55 8.47 8.24 1y00A11 GLN 58 HA 0.05 0.12 0.80 -0.75 4.36 4.58 1y00A11 GLN 58 HB2 0.01 -0.03 0.05 -0.04 2.15 2.14 1y00A11 GLN 58 HB3 0.04 0.04 0.04 -0.04 2.02 2.10 1y00A11 GLN 58 HG2 0.03 0.30 -0.67 -0.04 2.40 2.02 1y00A11 GLN 58 HG3 0.01 -0.05 -0.20 -0.04 2.39 2.11 1y00A11 GLN 58 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.88 1y00A11 GLN 58 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1y00A11 SER 59 H 0.09 0.11 0.10 -0.55 8.46 8.21 1y00A11 SER 59 HA 0.04 0.12 0.59 -0.75 4.49 4.49 1y00A11 SER 59 HB2 0.14 0.08 0.07 -0.04 3.95 4.19 1y00A11 SER 59 HB3 0.07 0.01 0.08 -0.04 3.93 4.04 1y00A11 SER 60 H 0.06 0.13 0.17 -0.55 8.46 8.28 1y00A11 SER 60 HA -0.17 0.21 0.90 -0.75 4.49 4.68 1y00A11 SER 60 HB2 -0.02 -0.00 0.04 -0.04 3.95 3.93 1y00A11 SER 60 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.86 1y00A11 TYR 61 H -0.35 0.33 0.05 -0.55 8.29 7.76 1y00A11 TYR 61 HA 0.00 0.13 0.28 -0.75 4.56 4.22 1y00A11 TYR 61 HB2 0.00 0.00 0.04 -0.04 3.06 3.07 1y00A11 TYR 61 HB3 0.00 0.17 -0.09 -0.04 2.98 3.02 1y00A11 TYR 61 HD2 0.00 0.00 -0.30 -0.04 7.15 6.81 1y00A11 TYR 61 HE2 0.00 0.01 -0.07 -0.04 6.85 6.75