============================================================================= 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 -13.787 4.169 -4.181 -99.200 -91.000 TYR 48 0.840 -10.845 5.066 7.770 -99.200 -91.000 TYR 61 0.840 -21.504 24.209 8.136 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y00A9 MET 1 HA 0.00 -0.05 0.14 -0.75 4.52 3.86 1y00A9 MET 1 HB2 0.00 -0.00 0.05 -0.04 2.15 2.16 1y00A9 MET 1 HB3 0.00 -0.00 0.13 -0.04 2.03 2.12 1y00A9 MET 1 HG2 0.00 -0.02 0.00 -0.04 2.63 2.57 1y00A9 MET 1 HG3 0.00 -0.01 -0.09 -0.04 2.56 2.42 1y00A9 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1y00A9 LEU 2 H 0.00 0.15 0.02 -0.55 8.37 8.00 1y00A9 LEU 2 HA 0.00 0.18 0.93 -0.75 4.35 4.71 1y00A9 LEU 2 HB2 0.00 -0.05 0.15 -0.04 1.64 1.70 1y00A9 LEU 2 HB3 0.00 0.01 -0.01 -0.04 1.64 1.60 1y00A9 LEU 2 HG 0.00 0.09 -0.30 -0.04 1.64 1.39 1y00A9 LEU 2 HD13 0.00 0.02 0.00 -0.04 0.93 0.91 1y00A9 LEU 2 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1y00A9 ILE 3 H 0.00 0.24 0.02 -0.55 8.25 7.96 1y00A9 ILE 3 HA 0.00 0.12 0.78 -0.75 4.18 4.33 1y00A9 ILE 3 HB 0.00 -0.00 -0.00 -0.04 1.89 1.85 1y00A9 ILE 3 HG12 0.00 -0.03 -0.15 -0.04 1.49 1.27 1y00A9 ILE 3 HG13 0.00 0.05 -0.03 -0.04 1.21 1.19 1y00A9 ILE 3 HG23 0.00 -0.00 0.10 -0.04 0.93 0.99 1y00A9 ILE 3 HD13 0.00 -0.00 -0.03 -0.04 0.88 0.80 1y00A9 LEU 4 H 0.00 0.27 0.18 -0.55 8.37 8.28 1y00A9 LEU 4 HA 0.00 0.18 0.89 -0.75 4.35 4.66 1y00A9 LEU 4 HB2 0.00 0.01 -0.11 -0.04 1.64 1.49 1y00A9 LEU 4 HB3 0.00 0.05 -0.12 -0.04 1.64 1.53 1y00A9 LEU 4 HG 0.00 0.04 0.07 -0.04 1.64 1.70 1y00A9 LEU 4 HD13 0.00 0.00 -0.08 -0.04 0.93 0.81 1y00A9 LEU 4 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 1y00A9 THR 5 H 0.00 0.13 0.14 -0.55 8.28 8.01 1y00A9 THR 5 HA 0.00 0.14 0.70 -0.75 4.39 4.49 1y00A9 THR 5 HB 0.00 -0.01 -0.03 -0.04 4.32 4.24 1y00A9 THR 5 HG23 0.00 0.01 0.00 -0.04 1.22 1.20 1y00A9 ARG 6 H 0.00 0.29 0.22 -0.55 8.46 8.42 1y00A9 ARG 6 HA 0.00 0.05 0.69 -0.75 4.34 4.34 1y00A9 ARG 6 HB2 0.00 0.07 0.01 -0.04 1.90 1.94 1y00A9 ARG 6 HB3 0.00 -0.13 0.07 -0.04 1.80 1.70 1y00A9 ARG 6 HG2 0.00 -0.10 -0.06 -0.04 1.67 1.48 1y00A9 ARG 6 HG3 0.00 0.27 -0.09 -0.04 1.67 1.81 1y00A9 ARG 6 HD2 0.00 -0.05 -0.83 -0.04 3.22 2.30 1y00A9 ARG 6 HD3 0.00 0.06 -0.34 -0.04 3.22 2.91 1y00A9 ARG 7 H 0.00 -0.24 0.22 -0.55 8.46 7.89 1y00A9 ARG 7 HA 0.00 0.25 0.35 -0.75 4.34 4.19 1y00A9 ARG 7 HB2 0.00 0.26 0.04 -0.04 1.90 2.16 1y00A9 ARG 7 HB3 0.00 -0.06 -0.16 -0.04 1.80 1.55 1y00A9 ARG 7 HG2 0.00 0.00 0.19 -0.04 1.67 1.83 1y00A9 ARG 7 HG3 0.00 0.02 0.06 -0.04 1.67 1.71 1y00A9 ARG 7 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1y00A9 ARG 7 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.11 1y00A9 VAL 8 H 0.00 -0.33 0.22 -0.55 8.24 7.58 1y00A9 VAL 8 HA 0.00 0.26 0.97 -0.75 4.13 4.61 1y00A9 VAL 8 HB 0.00 -0.01 0.05 -0.04 2.12 2.12 1y00A9 VAL 8 HG13 0.00 0.01 -0.01 -0.04 0.97 0.94 1y00A9 VAL 8 HG23 0.00 0.05 -0.23 -0.04 0.95 0.73 1y00A9 GLY 9 H 0.00 -0.12 0.06 -0.55 8.43 7.83 1y00A9 GLY 9 HA2 0.00 -0.07 0.27 -0.51 4.01 3.70 1y00A9 GLY 9 HA3 0.00 0.21 0.52 -0.51 4.01 4.23 1y00A9 GLU 10 H 0.00 -0.03 0.15 -0.55 8.60 8.17 1y00A9 GLU 10 HA 0.00 0.25 0.85 -0.75 4.29 4.64 1y00A9 GLU 10 HB2 0.00 -0.11 0.15 -0.04 2.09 2.10 1y00A9 GLU 10 HB3 0.00 0.01 0.07 -0.04 1.99 2.04 1y00A9 GLU 10 HG2 0.00 0.02 -0.04 -0.04 2.34 2.28 1y00A9 GLU 10 HG3 0.00 0.08 -0.02 -0.04 2.34 2.36 1y00A9 THR 11 H 0.00 -0.09 0.23 -0.55 8.28 7.87 1y00A9 THR 11 HA 0.00 0.11 0.25 -0.75 4.39 4.00 1y00A9 THR 11 HB 0.00 0.28 0.18 -0.04 4.32 4.74 1y00A9 THR 11 HG23 0.00 -0.00 -0.15 -0.04 1.22 1.03 1y00A9 LEU 12 H 0.01 0.22 0.26 -0.55 8.37 8.31 1y00A9 LEU 12 HA 0.00 0.30 0.92 -0.75 4.35 4.82 1y00A9 LEU 12 HB2 0.00 0.05 0.03 -0.04 1.64 1.68 1y00A9 LEU 12 HB3 0.00 0.01 -0.09 -0.04 1.64 1.51 1y00A9 LEU 12 HG 0.01 -0.10 -0.31 -0.04 1.64 1.19 1y00A9 LEU 12 HD13 0.00 0.02 -0.08 -0.04 0.93 0.84 1y00A9 LEU 12 HD23 0.01 0.02 0.06 -0.04 0.89 0.94 1y00A9 MET 13 H 0.00 0.26 0.04 -0.55 8.47 8.22 1y00A9 MET 13 HA 0.00 0.06 0.74 -0.75 4.52 4.58 1y00A9 MET 13 HB2 0.00 0.20 -0.17 -0.04 2.15 2.15 1y00A9 MET 13 HB3 0.00 0.02 0.11 -0.04 2.03 2.12 1y00A9 MET 13 HG2 0.00 -0.20 -0.28 -0.04 2.63 2.12 1y00A9 MET 13 HG3 0.00 0.30 0.02 -0.04 2.56 2.84 1y00A9 MET 13 HE3 0.00 0.04 -0.05 -0.04 2.10 2.05 1y00A9 ILE 14 H 0.00 0.20 -0.05 -0.55 8.25 7.85 1y00A9 ILE 14 HA 0.00 0.23 0.96 -0.75 4.18 4.62 1y00A9 ILE 14 HB 0.00 0.01 -0.07 -0.04 1.89 1.79 1y00A9 ILE 14 HG12 0.00 0.02 -0.02 -0.04 1.49 1.46 1y00A9 ILE 14 HG13 0.00 0.01 -0.19 -0.04 1.21 0.99 1y00A9 ILE 14 HG23 0.01 -0.00 0.09 -0.04 0.93 0.98 1y00A9 ILE 14 HD13 0.00 0.02 0.03 -0.04 0.88 0.89 1y00A9 GLY 15 H 0.00 0.30 -0.04 -0.55 8.43 8.14 1y00A9 GLY 15 HA2 0.00 0.11 0.32 -0.51 4.01 3.92 1y00A9 GLY 15 HA3 0.00 0.03 0.65 -0.51 4.01 4.18 1y00A9 ASP 16 H 0.00 -0.01 0.09 -0.55 8.40 7.94 1y00A9 ASP 16 HA 0.00 0.27 0.90 -0.75 4.63 5.04 1y00A9 ASP 16 HB2 -0.00 -0.02 -0.11 -0.04 2.71 2.54 1y00A9 ASP 16 HB3 0.00 -0.01 -0.05 -0.04 2.70 2.60 1y00A9 GLU 17 H 0.00 -0.19 0.01 -0.55 8.60 7.88 1y00A9 GLU 17 HA 0.00 0.10 0.28 -0.75 4.29 3.91 1y00A9 GLU 17 HB2 0.00 -0.05 -0.38 -0.04 2.09 1.62 1y00A9 GLU 17 HB3 0.00 -0.01 0.21 -0.04 1.99 2.15 1y00A9 GLU 17 HG2 0.00 -0.04 0.10 -0.04 2.34 2.36 1y00A9 GLU 17 HG3 0.00 0.10 0.27 -0.04 2.34 2.67 1y00A9 VAL 18 H 0.00 -0.00 0.03 -0.55 8.24 7.72 1y00A9 VAL 18 HA 0.01 0.27 0.91 -0.75 4.13 4.56 1y00A9 VAL 18 HB 0.01 0.11 0.25 -0.04 2.12 2.45 1y00A9 VAL 18 HG13 0.01 0.01 -0.08 -0.04 0.97 0.86 1y00A9 VAL 18 HG23 0.01 0.05 -0.07 -0.04 0.95 0.89 1y00A9 THR 19 H 0.01 0.50 0.19 -0.55 8.28 8.43 1y00A9 THR 19 HA 0.01 0.15 0.42 -0.75 4.39 4.21 1y00A9 THR 19 HB 0.00 0.18 0.04 -0.04 4.32 4.51 1y00A9 THR 19 HG23 0.00 0.03 -0.09 -0.04 1.22 1.12 1y00A9 VAL 20 H 0.01 0.63 0.31 -0.55 8.24 8.64 1y00A9 VAL 20 HA 0.01 -0.04 1.13 -0.75 4.13 4.47 1y00A9 VAL 20 HB 0.01 -0.08 0.25 -0.04 2.12 2.26 1y00A9 VAL 20 HG13 0.01 0.10 -0.07 -0.04 0.97 0.97 1y00A9 VAL 20 HG23 0.01 0.03 -0.05 -0.04 0.95 0.90 1y00A9 THR 21 H 0.01 0.27 0.25 -0.55 8.28 8.25 1y00A9 THR 21 HA 0.01 -0.08 0.81 -0.75 4.39 4.37 1y00A9 THR 21 HB 0.00 0.06 0.04 -0.04 4.32 4.38 1y00A9 THR 21 HG23 0.01 0.05 0.14 -0.04 1.22 1.38 1y00A9 VAL 22 H 0.01 -0.03 0.18 -0.55 8.24 7.85 1y00A9 VAL 22 HA 0.01 0.10 0.59 -0.75 4.13 4.08 1y00A9 VAL 22 HB 0.01 0.15 0.07 -0.04 2.12 2.31 1y00A9 VAL 22 HG13 0.01 0.03 -0.02 -0.04 0.97 0.94 1y00A9 VAL 22 HG23 0.00 -0.08 0.10 -0.04 0.95 0.94 1y00A9 LEU 23 H 0.01 0.37 -0.25 -0.55 8.37 7.95 1y00A9 LEU 23 HA 0.00 0.16 0.50 -0.75 4.35 4.25 1y00A9 LEU 23 HB2 0.00 -0.05 -0.07 -0.04 1.64 1.48 1y00A9 LEU 23 HB3 0.00 0.06 0.10 -0.04 1.64 1.76 1y00A9 LEU 23 HG 0.00 -0.05 0.10 -0.04 1.64 1.65 1y00A9 LEU 23 HD13 0.00 0.04 -0.03 -0.04 0.93 0.90 1y00A9 LEU 23 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 1y00A9 GLY 24 H 0.00 0.04 0.09 -0.55 8.43 8.02 1y00A9 GLY 24 HA2 -0.00 -0.03 0.37 -0.51 4.01 3.84 1y00A9 GLY 24 HA3 0.00 0.19 0.48 -0.51 4.01 4.17 1y00A9 VAL 25 H 0.00 0.06 0.01 -0.55 8.24 7.76 1y00A9 VAL 25 HA 0.00 0.16 0.68 -0.75 4.13 4.21 1y00A9 VAL 25 HB 0.00 -0.05 0.19 -0.04 2.12 2.21 1y00A9 VAL 25 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.84 1y00A9 VAL 25 HG23 0.00 0.03 -0.00 -0.04 0.95 0.94 1y00A9 LYS 26 H 0.00 0.29 0.22 -0.55 8.42 8.38 1y00A9 LYS 26 HA -0.00 0.07 0.78 -0.75 4.32 4.42 1y00A9 LYS 26 HB2 -0.00 0.21 0.10 -0.04 1.87 2.14 1y00A9 LYS 26 HB3 -0.00 -0.01 0.08 -0.04 1.79 1.82 1y00A9 LYS 26 HG2 -0.00 0.14 -0.13 -0.04 1.46 1.43 1y00A9 LYS 26 HG3 -0.00 -0.12 -0.47 -0.04 1.46 0.82 1y00A9 LYS 26 HD2 -0.00 0.03 -0.00 -0.04 1.69 1.67 1y00A9 LYS 26 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.58 1y00A9 LYS 26 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.86 1y00A9 LYS 26 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.89 1y00A9 GLY 27 H 0.00 0.08 0.11 -0.55 8.43 8.07 1y00A9 GLY 27 HA2 0.00 0.06 0.33 -0.51 4.01 3.89 1y00A9 GLY 27 HA3 0.00 0.01 0.31 -0.51 4.01 3.82 1y00A9 ASN 28 H 0.00 0.10 0.10 -0.55 8.53 8.18 1y00A9 ASN 28 HA 0.00 -0.00 0.40 -0.75 4.76 4.41 1y00A9 ASN 28 HB2 0.00 0.12 -0.35 -0.04 2.88 2.61 1y00A9 ASN 28 HB3 0.00 0.02 0.13 -0.04 2.79 2.90 1y00A9 ASN 28 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 1y00A9 ASN 28 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.69 1y00A9 GLN 29 H 0.00 0.40 0.33 -0.55 8.47 8.66 1y00A9 GLN 29 HA 0.01 0.10 0.92 -0.75 4.36 4.64 1y00A9 GLN 29 HB2 0.00 -0.02 0.13 -0.04 2.15 2.22 1y00A9 GLN 29 HB3 0.00 0.03 -0.07 -0.04 2.02 1.94 1y00A9 GLN 29 HG2 0.01 0.05 -0.07 -0.04 2.40 2.34 1y00A9 GLN 29 HG3 0.01 -0.04 -0.03 -0.04 2.39 2.28 1y00A9 GLN 29 HE21 0.01 0.03 0.06 -0.04 6.97 7.03 1y00A9 GLN 29 HE22 0.02 -0.03 0.01 -0.04 7.69 7.66 1y00A9 VAL 30 H 0.01 0.11 0.13 -0.55 8.24 7.93 1y00A9 VAL 30 HA 0.00 0.10 0.84 -0.75 4.13 4.32 1y00A9 VAL 30 HB 0.01 -0.08 0.07 -0.04 2.12 2.07 1y00A9 VAL 30 HG13 0.00 -0.01 -0.00 -0.04 0.97 0.92 1y00A9 VAL 30 HG23 0.00 -0.02 -0.05 -0.04 0.95 0.84 1y00A9 ARG 31 H 0.00 0.39 0.25 -0.55 8.46 8.55 1y00A9 ARG 31 HA 0.00 0.03 0.64 -0.75 4.34 4.26 1y00A9 ARG 31 HB2 -0.00 -0.01 0.13 -0.04 1.90 1.98 1y00A9 ARG 31 HB3 -0.00 -0.09 0.06 -0.04 1.80 1.73 1y00A9 ARG 31 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.55 1y00A9 ARG 31 HG3 -0.01 0.03 0.01 -0.04 1.67 1.66 1y00A9 ARG 31 HD2 -0.01 0.04 -0.05 -0.04 3.22 3.16 1y00A9 ARG 31 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1y00A9 ILE 32 H 0.01 0.16 0.19 -0.55 8.25 8.07 1y00A9 ILE 32 HA 0.01 0.17 0.65 -0.75 4.18 4.26 1y00A9 ILE 32 HB 0.03 -0.05 0.02 -0.04 1.89 1.85 1y00A9 ILE 32 HG12 0.02 0.15 0.05 -0.04 1.49 1.67 1y00A9 ILE 32 HG13 0.02 -0.04 -0.01 -0.04 1.21 1.14 1y00A9 ILE 32 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 1y00A9 ILE 32 HD13 0.01 0.01 -0.22 -0.04 0.88 0.64 1y00A9 GLY 33 H 0.01 0.24 0.22 -0.55 8.43 8.35 1y00A9 GLY 33 HA2 0.01 0.15 0.91 -0.51 4.01 4.58 1y00A9 GLY 33 HA3 0.01 0.01 0.38 -0.51 4.01 3.89 1y00A9 VAL 34 H 0.02 0.27 0.05 -0.55 8.24 8.04 1y00A9 VAL 34 HA 0.02 0.05 1.00 -0.75 4.13 4.44 1y00A9 VAL 34 HB 0.03 0.02 0.13 -0.04 2.12 2.26 1y00A9 VAL 34 HG13 0.02 0.01 -0.15 -0.04 0.97 0.80 1y00A9 VAL 34 HG23 0.03 0.02 -0.22 -0.04 0.95 0.74 1y00A9 ASN 35 H 0.01 0.24 0.27 -0.55 8.53 8.50 1y00A9 ASN 35 HA 0.01 0.12 0.78 -0.75 4.76 4.91 1y00A9 ASN 35 HB2 0.01 -0.09 0.19 -0.04 2.88 2.95 1y00A9 ASN 35 HB3 0.01 0.02 0.25 -0.04 2.79 3.03 1y00A9 ASN 35 HD21 0.01 -0.02 -0.25 -0.04 7.03 6.73 1y00A9 ASN 35 HD22 0.01 0.01 -0.06 -0.04 7.74 7.65 1y00A9 ALA 36 H 0.01 0.30 0.19 -0.55 8.40 8.36 1y00A9 ALA 36 HA 0.01 0.09 0.93 -0.75 4.34 4.62 1y00A9 ALA 36 HB3 0.02 0.02 -0.06 -0.04 1.41 1.34 1y00A9 PRO 37 HA 0.01 0.14 0.50 -0.51 4.44 4.59 1y00A9 PRO 37 HB2 0.00 -0.06 0.01 -0.04 2.28 2.19 1y00A9 PRO 37 HB3 0.00 0.16 0.08 -0.04 2.02 2.23 1y00A9 PRO 37 HG2 0.01 -0.16 0.03 -0.04 2.03 1.87 1y00A9 PRO 37 HG3 0.00 0.16 -0.07 -0.04 2.03 2.08 1y00A9 PRO 37 HD2 0.01 0.05 0.17 -0.04 3.68 3.86 1y00A9 PRO 37 HD3 0.01 0.24 0.16 -0.04 3.65 4.01 1y00A9 LYS 38 H 0.01 0.19 0.10 -0.55 8.42 8.16 1y00A9 LYS 38 HA 0.01 0.20 0.62 -0.75 4.32 4.40 1y00A9 LYS 38 HB2 0.01 -0.01 0.14 -0.04 1.87 1.97 1y00A9 LYS 38 HB3 0.01 0.02 0.22 -0.04 1.79 1.99 1y00A9 LYS 38 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.42 1y00A9 LYS 38 HG3 0.01 0.02 -0.09 -0.04 1.46 1.37 1y00A9 LYS 38 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 1y00A9 LYS 38 HD3 0.01 0.04 -0.12 -0.04 1.68 1.57 1y00A9 LYS 38 HE2 0.01 0.05 0.02 -0.04 2.99 3.03 1y00A9 LYS 38 HE3 0.01 -0.11 0.07 -0.04 2.99 2.92 1y00A9 GLU 39 H 0.01 0.03 -0.71 -0.55 8.60 7.38 1y00A9 GLU 39 HA 0.00 0.24 0.88 -0.75 4.29 4.66 1y00A9 GLU 39 HB2 0.00 -0.07 -0.04 -0.04 2.09 1.94 1y00A9 GLU 39 HB3 0.00 0.02 -0.07 -0.04 1.99 1.90 1y00A9 GLU 39 HG2 0.00 0.05 -0.38 -0.04 2.34 1.97 1y00A9 GLU 39 HG3 0.00 -0.01 -0.10 -0.04 2.34 2.19 1y00A9 VAL 40 H 0.00 -0.03 -0.01 -0.55 8.24 7.65 1y00A9 VAL 40 HA -0.00 0.13 0.57 -0.75 4.13 4.07 1y00A9 VAL 40 HB 0.00 0.07 -0.04 -0.04 2.12 2.11 1y00A9 VAL 40 HG13 -0.00 0.01 0.02 -0.04 0.97 0.96 1y00A9 VAL 40 HG23 0.00 -0.03 -0.04 -0.04 0.95 0.84 1y00A9 SER 41 H -0.01 0.09 0.10 -0.55 8.46 8.09 1y00A9 SER 41 HA -0.02 0.05 0.35 -0.75 4.49 4.11 1y00A9 SER 41 HB2 -0.03 0.01 0.13 -0.04 3.95 4.01 1y00A9 SER 41 HB3 -0.03 -0.01 0.12 -0.04 3.93 3.97 1y00A9 VAL 42 H 0.01 0.19 0.17 -0.55 8.24 8.07 1y00A9 VAL 42 HA 0.04 0.15 0.92 -0.75 4.13 4.48 1y00A9 VAL 42 HB 0.03 0.12 -0.10 -0.04 2.12 2.13 1y00A9 VAL 42 HG13 0.04 -0.01 0.05 -0.04 0.97 1.00 1y00A9 VAL 42 HG23 0.04 -0.03 -0.14 -0.04 0.95 0.78 1y00A9 HIS 43 H 0.10 0.27 0.07 -0.55 8.41 8.30 1y00A9 HIS 43 HA -0.02 0.12 0.89 -0.75 4.63 4.86 1y00A9 HIS 43 HB2 -0.01 -0.01 -0.09 -0.04 3.26 3.11 1y00A9 HIS 43 HB3 -0.02 0.04 -0.01 -0.04 3.20 3.16 1y00A9 HIS 43 HD2 -0.02 0.01 -0.05 -0.04 6.97 6.87 1y00A9 HIS 43 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.68 1y00A9 ARG 44 H -0.12 0.11 -0.06 -0.55 8.46 7.83 1y00A9 ARG 44 HA -0.13 0.16 0.54 -0.75 4.34 4.15 1y00A9 ARG 44 HB2 -0.04 0.18 -0.13 -0.04 1.90 1.87 1y00A9 ARG 44 HB3 -0.05 -0.13 0.01 -0.04 1.80 1.58 1y00A9 ARG 44 HG2 -0.36 -0.01 -0.22 -0.04 1.67 1.04 1y00A9 ARG 44 HG3 -0.13 0.06 0.02 -0.04 1.67 1.58 1y00A9 ARG 44 HD2 0.02 -0.09 -0.01 -0.04 3.22 3.10 1y00A9 ARG 44 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 1y00A9 GLU 45 H -0.10 0.24 0.10 -0.55 8.60 8.30 1y00A9 GLU 45 HA -0.15 0.17 0.70 -0.75 4.29 4.25 1y00A9 GLU 45 HB2 -0.74 0.02 -0.00 -0.04 2.09 1.33 1y00A9 GLU 45 HB3 -0.03 -0.20 0.03 -0.04 1.99 1.75 1y00A9 GLU 45 HG2 -0.47 0.23 -0.21 -0.04 2.34 1.85 1y00A9 GLU 45 HG3 -0.76 0.02 -0.01 -0.04 2.34 1.55 1y00A9 GLU 46 H -0.03 0.25 0.15 -0.55 8.60 8.42 1y00A9 GLU 46 HA 0.02 0.13 0.43 -0.75 4.29 4.12 1y00A9 GLU 46 HB2 0.02 0.10 0.03 -0.04 2.09 2.20 1y00A9 GLU 46 HB3 0.00 0.06 0.13 -0.04 1.99 2.15 1y00A9 GLU 46 HG2 0.01 -0.19 0.21 -0.04 2.34 2.33 1y00A9 GLU 46 HG3 0.03 0.08 0.03 -0.04 2.34 2.44 1y00A9 ILE 47 H 0.08 0.10 -0.03 -0.55 8.25 7.85 1y00A9 ILE 47 HA 0.05 0.15 0.41 -0.75 4.18 4.04 1y00A9 ILE 47 HB 0.06 0.03 0.09 -0.04 1.89 2.04 1y00A9 ILE 47 HG12 0.00 0.02 -0.22 -0.04 1.49 1.26 1y00A9 ILE 47 HG13 0.02 0.04 0.02 -0.04 1.21 1.25 1y00A9 ILE 47 HG23 0.22 -0.03 -0.01 -0.04 0.93 1.06 1y00A9 ILE 47 HD13 0.02 0.02 -0.03 -0.04 0.88 0.85 1y00A9 TYR 48 H 0.37 -0.01 -0.33 -0.55 8.29 7.77 1y00A9 TYR 48 HA -0.01 0.11 0.35 -0.75 4.56 4.26 1y00A9 TYR 48 HB2 -0.01 0.03 0.15 -0.04 3.06 3.19 1y00A9 TYR 48 HB3 -0.01 0.06 -0.01 -0.04 2.98 2.98 1y00A9 TYR 48 HD2 -0.01 -0.07 0.00 -0.04 7.15 7.03 1y00A9 TYR 48 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.82 1y00A9 GLN 49 H 0.13 0.48 -0.10 -0.55 8.47 8.43 1y00A9 GLN 49 HA 0.06 -0.04 0.66 -0.75 4.36 4.27 1y00A9 GLN 49 HB2 0.05 0.12 0.13 -0.04 2.15 2.41 1y00A9 GLN 49 HB3 0.04 -0.02 0.12 -0.04 2.02 2.12 1y00A9 GLN 49 HG2 0.07 -0.02 -0.00 -0.04 2.40 2.40 1y00A9 GLN 49 HG3 0.05 -0.02 0.03 -0.04 2.39 2.40 1y00A9 GLN 49 HE21 0.04 0.00 -0.01 -0.04 6.97 6.96 1y00A9 GLN 49 HE22 0.03 0.06 -0.03 -0.04 7.69 7.71 1y00A9 ARG 50 H 0.05 0.27 -0.32 -0.55 8.46 7.91 1y00A9 ARG 50 HA 0.01 0.14 0.59 -0.75 4.34 4.34 1y00A9 ARG 50 HB2 0.03 -0.06 0.26 -0.04 1.90 2.09 1y00A9 ARG 50 HB3 0.01 -0.08 0.14 -0.04 1.80 1.83 1y00A9 ARG 50 HG2 0.01 -0.01 0.06 -0.04 1.67 1.69 1y00A9 ARG 50 HG3 0.03 0.04 0.08 -0.04 1.67 1.78 1y00A9 ARG 50 HD2 0.03 -0.20 -0.31 -0.04 3.22 2.70 1y00A9 ARG 50 HD3 0.02 -0.05 -0.15 -0.04 3.22 3.00 1y00A9 ILE 51 H 0.01 0.15 -0.46 -0.55 8.25 7.40 1y00A9 ILE 51 HA -0.01 0.14 0.86 -0.75 4.18 4.41 1y00A9 ILE 51 HB -0.05 0.03 0.05 -0.04 1.89 1.88 1y00A9 ILE 51 HG12 -0.02 0.02 -0.05 -0.04 1.49 1.39 1y00A9 ILE 51 HG13 -0.01 0.09 -0.10 -0.04 1.21 1.15 1y00A9 ILE 51 HG23 -0.04 -0.01 0.00 -0.04 0.93 0.85 1y00A9 ILE 51 HD13 -0.06 -0.04 -0.07 -0.04 0.88 0.67 1y00A9 GLN 52 H 0.00 0.07 -0.03 -0.55 8.47 7.97 1y00A9 GLN 52 HA -0.01 0.19 0.86 -0.75 4.36 4.65 1y00A9 GLN 52 HB2 0.01 0.10 0.21 -0.04 2.15 2.44 1y00A9 GLN 52 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.97 1y00A9 GLN 52 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.31 1y00A9 GLN 52 HG3 -0.02 0.02 0.01 -0.04 2.39 2.37 1y00A9 GLN 52 HE21 -0.13 -0.05 -0.01 -0.04 6.97 6.74 1y00A9 GLN 52 HE22 -0.08 -0.01 0.06 -0.04 7.69 7.62 1y00A9 ALA 53 H 0.02 -0.06 0.24 -0.55 8.40 8.05 1y00A9 ALA 53 HA 0.01 0.04 0.48 -0.75 4.34 4.12 1y00A9 ALA 53 HB3 0.02 -0.07 0.20 -0.04 1.41 1.53 1y00A9 GLU 54 H 0.01 0.68 0.18 -0.55 8.60 8.92 1y00A9 GLU 54 HA 0.00 0.14 0.87 -0.75 4.29 4.55 1y00A9 GLU 54 HB2 0.01 -0.05 -0.04 -0.04 2.09 1.96 1y00A9 GLU 54 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 1y00A9 GLU 54 HG2 -0.00 0.09 -0.20 -0.04 2.34 2.18 1y00A9 GLU 54 HG3 0.00 -0.01 -0.02 -0.04 2.34 2.28 1y00A9 LYS 55 H -0.01 0.13 -0.01 -0.55 8.42 7.98 1y00A9 LYS 55 HA -0.01 0.13 0.26 -0.75 4.32 3.95 1y00A9 LYS 55 HB2 -0.01 -0.00 0.09 -0.04 1.87 1.90 1y00A9 LYS 55 HB3 -0.02 -0.02 0.11 -0.04 1.79 1.81 1y00A9 LYS 55 HG2 -0.02 0.06 -0.10 -0.04 1.46 1.36 1y00A9 LYS 55 HG3 -0.01 0.02 -0.04 -0.04 1.46 1.38 1y00A9 LYS 55 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 1y00A9 LYS 55 HD3 -0.02 -0.06 -0.19 -0.04 1.68 1.36 1y00A9 LYS 55 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 1y00A9 LYS 55 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1y00A9 SER 56 H -0.01 0.93 0.51 -0.55 8.46 9.34 1y00A9 SER 56 HA -0.02 -0.03 0.38 -0.75 4.49 4.07 1y00A9 SER 56 HB2 -0.01 0.28 0.29 -0.04 3.95 4.47 1y00A9 SER 56 HB3 -0.01 -0.08 0.07 -0.04 3.93 3.87 1y00A9 GLN 57 H -0.03 0.27 0.08 -0.55 8.47 8.24 1y00A9 GLN 57 HA -0.07 0.14 0.55 -0.75 4.36 4.22 1y00A9 GLN 57 HB2 -0.06 -0.03 -0.30 -0.04 2.15 1.72 1y00A9 GLN 57 HB3 -0.05 0.00 -0.27 -0.04 2.02 1.67 1y00A9 GLN 57 HG2 -0.15 -0.08 -0.15 -0.04 2.40 1.98 1y00A9 GLN 57 HG3 -0.17 0.14 0.11 -0.04 2.39 2.44 1y00A9 GLN 57 HE21 -0.41 0.06 0.01 -0.04 6.97 6.59 1y00A9 GLN 57 HE22 -0.57 -0.03 -0.03 -0.04 7.69 7.01 1y00A9 GLN 58 H -0.05 0.13 0.05 -0.55 8.47 8.05 1y00A9 GLN 58 HA -0.02 0.13 0.46 -0.75 4.36 4.17 1y00A9 GLN 58 HB2 -0.03 0.03 0.12 -0.04 2.15 2.23 1y00A9 GLN 58 HB3 -0.02 -0.09 0.12 -0.04 2.02 1.98 1y00A9 GLN 58 HG2 -0.01 0.01 -0.05 -0.04 2.40 2.31 1y00A9 GLN 58 HG3 -0.02 0.03 0.03 -0.04 2.39 2.40 1y00A9 GLN 58 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.88 1y00A9 GLN 58 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.64 1y00A9 SER 59 H -0.02 0.06 -0.13 -0.55 8.46 7.83 1y00A9 SER 59 HA -0.00 0.16 0.43 -0.75 4.49 4.32 1y00A9 SER 59 HB2 0.00 -0.00 0.00 -0.04 3.95 3.91 1y00A9 SER 59 HB3 -0.00 0.17 0.04 -0.04 3.93 4.10 1y00A9 SER 60 H 0.01 0.13 0.12 -0.55 8.46 8.17 1y00A9 SER 60 HA 0.05 0.17 0.78 -0.75 4.49 4.72 1y00A9 SER 60 HB2 0.03 -0.00 0.09 -0.04 3.95 4.02 1y00A9 SER 60 HB3 0.04 0.06 0.04 -0.04 3.93 4.03 1y00A9 TYR 61 H 0.15 0.17 0.07 -0.55 8.29 8.14 1y00A9 TYR 61 HA 0.00 0.11 0.19 -0.75 4.56 4.11 1y00A9 TYR 61 HB2 0.00 0.02 0.09 -0.04 3.06 3.13 1y00A9 TYR 61 HB3 0.00 0.01 0.08 -0.04 2.98 3.03 1y00A9 TYR 61 HD2 0.00 -0.00 0.02 -0.04 7.15 7.13 1y00A9 TYR 61 HE2 0.00 0.00 0.01 -0.04 6.85 6.82