============================================================================= 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 -14.154 6.069 -3.717 -99.200 -91.000 TYR 48 0.840 -9.268 4.801 7.492 -99.200 -91.000 TYR 61 0.840 -5.431 15.785 19.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y00A1 MET 1 HA 0.00 -0.09 0.19 -0.75 4.52 3.86 1y00A1 MET 1 HB2 -0.00 -0.01 0.10 -0.04 2.15 2.21 1y00A1 MET 1 HB3 -0.00 -0.01 -0.04 -0.04 2.03 1.93 1y00A1 MET 1 HG2 -0.00 -0.00 0.01 -0.04 2.63 2.59 1y00A1 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.55 1y00A1 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 1y00A1 LEU 2 H 0.00 0.14 0.05 -0.55 8.37 8.01 1y00A1 LEU 2 HA 0.00 0.19 0.95 -0.75 4.35 4.74 1y00A1 LEU 2 HB2 0.00 -0.04 0.12 -0.04 1.64 1.69 1y00A1 LEU 2 HB3 0.00 -0.02 -0.05 -0.04 1.64 1.53 1y00A1 LEU 2 HG 0.00 0.10 -0.08 -0.04 1.64 1.62 1y00A1 LEU 2 HD13 0.00 0.02 -0.16 -0.04 0.93 0.76 1y00A1 LEU 2 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1y00A1 ILE 3 H 0.00 0.24 0.05 -0.55 8.25 7.99 1y00A1 ILE 3 HA 0.00 0.15 0.90 -0.75 4.18 4.48 1y00A1 ILE 3 HB 0.00 0.01 -0.05 -0.04 1.89 1.81 1y00A1 ILE 3 HG12 0.00 -0.03 -0.17 -0.04 1.49 1.25 1y00A1 ILE 3 HG13 0.00 0.02 -0.08 -0.04 1.21 1.11 1y00A1 ILE 3 HG23 0.00 0.00 0.10 -0.04 0.93 0.99 1y00A1 ILE 3 HD13 0.00 0.00 -0.05 -0.04 0.88 0.79 1y00A1 LEU 4 H 0.00 0.26 0.09 -0.55 8.37 8.17 1y00A1 LEU 4 HA 0.00 0.15 0.96 -0.75 4.35 4.70 1y00A1 LEU 4 HB2 0.00 -0.03 -0.02 -0.04 1.64 1.55 1y00A1 LEU 4 HB3 0.00 0.09 -0.06 -0.04 1.64 1.63 1y00A1 LEU 4 HG 0.00 -0.02 -0.06 -0.04 1.64 1.52 1y00A1 LEU 4 HD13 0.00 -0.01 0.04 -0.04 0.93 0.93 1y00A1 LEU 4 HD23 0.00 -0.03 -0.28 -0.04 0.89 0.54 1y00A1 THR 5 H 0.00 0.12 0.11 -0.55 8.28 7.97 1y00A1 THR 5 HA 0.00 0.05 0.42 -0.75 4.39 4.11 1y00A1 THR 5 HB 0.00 0.01 -0.05 -0.04 4.32 4.24 1y00A1 THR 5 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 1y00A1 ARG 6 H 0.00 0.24 0.22 -0.55 8.46 8.37 1y00A1 ARG 6 HA 0.00 0.06 0.59 -0.75 4.34 4.24 1y00A1 ARG 6 HB2 0.00 0.11 -0.19 -0.04 1.90 1.78 1y00A1 ARG 6 HB3 0.00 0.06 -0.06 -0.04 1.80 1.76 1y00A1 ARG 6 HG2 0.00 0.19 0.04 -0.04 1.67 1.86 1y00A1 ARG 6 HG3 0.00 -0.11 0.01 -0.04 1.67 1.54 1y00A1 ARG 6 HD2 0.00 -0.10 -0.04 -0.04 3.22 3.04 1y00A1 ARG 6 HD3 0.00 -0.04 0.06 -0.04 3.22 3.20 1y00A1 ARG 7 H 0.00 0.06 -0.00 -0.55 8.46 7.97 1y00A1 ARG 7 HA 0.00 0.09 0.52 -0.75 4.34 4.20 1y00A1 ARG 7 HB2 0.00 0.17 -0.23 -0.04 1.90 1.80 1y00A1 ARG 7 HB3 0.00 -0.03 0.12 -0.04 1.80 1.86 1y00A1 ARG 7 HG2 0.00 -0.09 -0.34 -0.04 1.67 1.20 1y00A1 ARG 7 HG3 0.00 0.10 0.01 -0.04 1.67 1.74 1y00A1 ARG 7 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 1y00A1 ARG 7 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1y00A1 VAL 8 H 0.00 0.45 0.21 -0.55 8.24 8.36 1y00A1 VAL 8 HA 0.00 0.05 0.46 -0.75 4.13 3.89 1y00A1 VAL 8 HB 0.00 0.04 -0.02 -0.04 2.12 2.10 1y00A1 VAL 8 HG13 0.00 0.01 0.17 -0.04 0.97 1.10 1y00A1 VAL 8 HG23 0.00 -0.02 -0.25 -0.04 0.95 0.64 1y00A1 GLY 9 H 0.00 0.05 0.00 -0.55 8.43 7.94 1y00A1 GLY 9 HA2 0.00 -0.04 0.36 -0.51 4.01 3.82 1y00A1 GLY 9 HA3 0.00 0.14 0.50 -0.51 4.01 4.14 1y00A1 GLU 10 H 0.00 0.01 -0.03 -0.55 8.60 8.04 1y00A1 GLU 10 HA 0.00 0.18 0.46 -0.75 4.29 4.18 1y00A1 GLU 10 HB2 0.00 0.02 0.13 -0.04 2.09 2.20 1y00A1 GLU 10 HB3 0.00 -0.05 0.19 -0.04 1.99 2.09 1y00A1 GLU 10 HG2 0.00 0.06 0.11 -0.04 2.34 2.47 1y00A1 GLU 10 HG3 0.00 0.09 0.04 -0.04 2.34 2.44 1y00A1 THR 11 H 0.00 0.09 0.04 -0.55 8.28 7.87 1y00A1 THR 11 HA 0.00 0.03 0.25 -0.75 4.39 3.91 1y00A1 THR 11 HB 0.00 0.23 0.24 -0.04 4.32 4.75 1y00A1 THR 11 HG23 0.00 0.02 -0.17 -0.04 1.22 1.04 1y00A1 LEU 12 H 0.01 0.40 0.27 -0.55 8.37 8.49 1y00A1 LEU 12 HA 0.00 0.25 0.97 -0.75 4.35 4.82 1y00A1 LEU 12 HB2 0.00 0.04 0.08 -0.04 1.64 1.73 1y00A1 LEU 12 HB3 0.01 -0.02 0.07 -0.04 1.64 1.65 1y00A1 LEU 12 HG 0.01 -0.10 -0.27 -0.04 1.64 1.23 1y00A1 LEU 12 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 1y00A1 LEU 12 HD23 0.01 0.08 0.10 -0.04 0.89 1.04 1y00A1 MET 13 H 0.00 0.24 0.06 -0.55 8.47 8.23 1y00A1 MET 13 HA 0.00 0.09 0.83 -0.75 4.52 4.69 1y00A1 MET 13 HB2 0.00 0.11 -0.23 -0.04 2.15 1.99 1y00A1 MET 13 HB3 0.00 0.04 0.09 -0.04 2.03 2.12 1y00A1 MET 13 HG2 0.00 -0.10 -0.34 -0.04 2.63 2.16 1y00A1 MET 13 HG3 0.00 0.17 -0.10 -0.04 2.56 2.59 1y00A1 MET 13 HE3 0.00 -0.04 -0.26 -0.04 2.10 1.75 1y00A1 ILE 14 H 0.01 0.19 0.03 -0.55 8.25 7.93 1y00A1 ILE 14 HA 0.00 0.21 0.93 -0.75 4.18 4.57 1y00A1 ILE 14 HB 0.01 0.01 -0.04 -0.04 1.89 1.83 1y00A1 ILE 14 HG12 0.00 0.01 0.05 -0.04 1.49 1.51 1y00A1 ILE 14 HG13 0.00 0.03 -0.02 -0.04 1.21 1.18 1y00A1 ILE 14 HG23 0.01 -0.00 0.06 -0.04 0.93 0.95 1y00A1 ILE 14 HD13 0.01 -0.01 -0.25 -0.04 0.88 0.59 1y00A1 GLY 15 H 0.00 0.27 0.07 -0.55 8.43 8.23 1y00A1 GLY 15 HA2 0.00 0.07 0.32 -0.51 4.01 3.90 1y00A1 GLY 15 HA3 0.00 0.13 0.93 -0.51 4.01 4.56 1y00A1 ASP 16 H 0.00 0.01 0.01 -0.55 8.40 7.88 1y00A1 ASP 16 HA 0.00 0.14 0.41 -0.75 4.63 4.42 1y00A1 ASP 16 HB2 0.00 -0.07 -0.23 -0.04 2.71 2.37 1y00A1 ASP 16 HB3 0.00 0.02 0.14 -0.04 2.70 2.82 1y00A1 GLU 17 H 0.00 -0.12 -0.01 -0.55 8.60 7.93 1y00A1 GLU 17 HA 0.00 0.09 0.29 -0.75 4.29 3.92 1y00A1 GLU 17 HB2 0.00 -0.00 0.22 -0.04 2.09 2.27 1y00A1 GLU 17 HB3 0.00 0.22 0.48 -0.04 1.99 2.64 1y00A1 GLU 17 HG2 0.00 -0.28 -0.65 -0.04 2.34 1.38 1y00A1 GLU 17 HG3 0.00 -0.05 -0.02 -0.04 2.34 2.23 1y00A1 VAL 18 H 0.00 0.02 0.06 -0.55 8.24 7.77 1y00A1 VAL 18 HA 0.00 0.27 0.99 -0.75 4.13 4.63 1y00A1 VAL 18 HB 0.01 0.06 0.31 -0.04 2.12 2.46 1y00A1 VAL 18 HG13 0.01 0.06 -0.11 -0.04 0.97 0.88 1y00A1 VAL 18 HG23 0.01 0.07 0.03 -0.04 0.95 1.01 1y00A1 THR 19 H 0.01 0.23 0.20 -0.55 8.28 8.17 1y00A1 THR 19 HA 0.00 0.10 0.44 -0.75 4.39 4.18 1y00A1 THR 19 HB 0.00 -0.09 0.04 -0.04 4.32 4.24 1y00A1 THR 19 HG23 0.00 -0.02 0.08 -0.04 1.22 1.24 1y00A1 VAL 20 H 0.01 0.52 0.30 -0.55 8.24 8.51 1y00A1 VAL 20 HA 0.01 0.01 1.17 -0.75 4.13 4.56 1y00A1 VAL 20 HB 0.01 -0.05 0.18 -0.04 2.12 2.22 1y00A1 VAL 20 HG13 0.02 0.04 -0.09 -0.04 0.97 0.89 1y00A1 VAL 20 HG23 0.01 0.04 -0.18 -0.04 0.95 0.79 1y00A1 THR 21 H 0.01 0.34 0.19 -0.55 8.28 8.27 1y00A1 THR 21 HA 0.01 0.02 0.68 -0.75 4.39 4.35 1y00A1 THR 21 HB 0.00 0.10 -0.06 -0.04 4.32 4.32 1y00A1 THR 21 HG23 0.00 0.04 0.14 -0.04 1.22 1.36 1y00A1 VAL 22 H 0.01 0.13 0.04 -0.55 8.24 7.87 1y00A1 VAL 22 HA 0.01 0.12 0.67 -0.75 4.13 4.18 1y00A1 VAL 22 HB 0.01 0.05 0.08 -0.04 2.12 2.22 1y00A1 VAL 22 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 1y00A1 VAL 22 HG23 0.01 -0.00 0.05 -0.04 0.95 0.97 1y00A1 LEU 23 H 0.00 0.38 -0.26 -0.55 8.37 7.95 1y00A1 LEU 23 HA 0.00 0.06 0.19 -0.75 4.35 3.85 1y00A1 LEU 23 HB2 -0.00 0.08 0.19 -0.04 1.64 1.87 1y00A1 LEU 23 HB3 0.00 -0.08 0.00 -0.04 1.64 1.52 1y00A1 LEU 23 HG -0.00 0.05 0.07 -0.04 1.64 1.71 1y00A1 LEU 23 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 1y00A1 LEU 23 HD23 -0.00 0.03 0.07 -0.04 0.89 0.95 1y00A1 GLY 24 H 0.00 0.09 -0.36 -0.55 8.43 7.63 1y00A1 GLY 24 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 1y00A1 GLY 24 HA3 0.00 0.10 0.64 -0.51 4.01 4.24 1y00A1 VAL 25 H 0.00 0.20 -0.66 -0.55 8.24 7.23 1y00A1 VAL 25 HA 0.00 0.16 0.61 -0.75 4.13 4.15 1y00A1 VAL 25 HB 0.00 -0.01 -0.06 -0.04 2.12 2.01 1y00A1 VAL 25 HG13 0.00 0.01 -0.02 -0.04 0.97 0.92 1y00A1 VAL 25 HG23 0.00 0.02 -0.20 -0.04 0.95 0.73 1y00A1 LYS 26 H 0.00 0.34 0.17 -0.55 8.42 8.37 1y00A1 LYS 26 HA 0.00 -0.00 0.32 -0.75 4.32 3.89 1y00A1 LYS 26 HB2 0.00 0.01 -0.54 -0.04 1.87 1.30 1y00A1 LYS 26 HB3 0.00 0.19 -0.38 -0.04 1.79 1.56 1y00A1 LYS 26 HG2 -0.00 0.07 0.20 -0.04 1.46 1.68 1y00A1 LYS 26 HG3 0.00 -0.20 0.19 -0.04 1.46 1.41 1y00A1 LYS 26 HD2 -0.00 0.17 0.22 -0.04 1.69 2.05 1y00A1 LYS 26 HD3 -0.00 -0.13 0.16 -0.04 1.68 1.66 1y00A1 LYS 26 HE2 -0.01 -0.03 0.07 -0.04 2.99 2.98 1y00A1 LYS 26 HE3 -0.00 -0.04 0.08 -0.04 2.99 2.98 1y00A1 GLY 27 H 0.00 0.09 0.08 -0.55 8.43 8.06 1y00A1 GLY 27 HA2 0.00 0.09 0.35 -0.51 4.01 3.94 1y00A1 GLY 27 HA3 0.00 -0.07 0.43 -0.51 4.01 3.86 1y00A1 ASN 28 H 0.00 0.03 0.12 -0.55 8.53 8.13 1y00A1 ASN 28 HA 0.00 0.22 0.70 -0.75 4.76 4.93 1y00A1 ASN 28 HB2 0.00 -0.06 0.15 -0.04 2.88 2.92 1y00A1 ASN 28 HB3 0.01 0.02 -0.03 -0.04 2.79 2.75 1y00A1 ASN 28 HD21 0.00 -0.07 0.01 -0.04 7.03 6.93 1y00A1 ASN 28 HD22 0.00 0.03 -0.02 -0.04 7.74 7.71 1y00A1 GLN 29 H 0.00 -0.03 0.03 -0.55 8.47 7.92 1y00A1 GLN 29 HA 0.01 0.21 0.79 -0.75 4.36 4.62 1y00A1 GLN 29 HB2 0.00 -0.04 0.02 -0.04 2.15 2.09 1y00A1 GLN 29 HB3 -0.00 -0.00 -0.11 -0.04 2.02 1.87 1y00A1 GLN 29 HG2 0.00 -0.00 -0.06 -0.04 2.40 2.30 1y00A1 GLN 29 HG3 0.01 0.02 -0.00 -0.04 2.39 2.37 1y00A1 GLN 29 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.87 1y00A1 GLN 29 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 1y00A1 VAL 30 H 0.01 0.18 0.02 -0.55 8.24 7.90 1y00A1 VAL 30 HA 0.00 0.13 0.49 -0.75 4.13 4.00 1y00A1 VAL 30 HB 0.01 -0.05 0.04 -0.04 2.12 2.08 1y00A1 VAL 30 HG13 0.00 0.04 -0.34 -0.04 0.97 0.64 1y00A1 VAL 30 HG23 0.01 0.08 -0.16 -0.04 0.95 0.84 1y00A1 ARG 31 H -0.00 0.24 0.03 -0.55 8.46 8.17 1y00A1 ARG 31 HA -0.02 0.07 0.47 -0.75 4.34 4.10 1y00A1 ARG 31 HB2 -0.01 0.01 0.12 -0.04 1.90 1.97 1y00A1 ARG 31 HB3 -0.01 0.00 0.12 -0.04 1.80 1.87 1y00A1 ARG 31 HG2 -0.03 0.01 -0.03 -0.04 1.67 1.58 1y00A1 ARG 31 HG3 -0.04 0.06 -0.05 -0.04 1.67 1.60 1y00A1 ARG 31 HD2 -0.03 -0.01 -0.09 -0.04 3.22 3.04 1y00A1 ARG 31 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1y00A1 ILE 32 H -0.01 0.23 0.22 -0.55 8.25 8.14 1y00A1 ILE 32 HA 0.00 -0.01 0.64 -0.75 4.18 4.06 1y00A1 ILE 32 HB 0.03 -0.01 0.06 -0.04 1.89 1.93 1y00A1 ILE 32 HG12 0.01 0.25 0.04 -0.04 1.49 1.75 1y00A1 ILE 32 HG13 0.03 -0.00 -0.01 -0.04 1.21 1.19 1y00A1 ILE 32 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 1y00A1 ILE 32 HD13 0.01 -0.02 -0.22 -0.04 0.88 0.61 1y00A1 GLY 33 H 0.00 0.28 0.33 -0.55 8.43 8.49 1y00A1 GLY 33 HA2 -0.01 0.15 0.90 -0.51 4.01 4.54 1y00A1 GLY 33 HA3 -0.00 0.03 0.36 -0.51 4.01 3.89 1y00A1 VAL 34 H 0.01 0.25 0.09 -0.55 8.24 8.04 1y00A1 VAL 34 HA 0.02 0.07 1.00 -0.75 4.13 4.46 1y00A1 VAL 34 HB 0.04 0.01 0.13 -0.04 2.12 2.26 1y00A1 VAL 34 HG13 0.03 0.01 -0.16 -0.04 0.97 0.82 1y00A1 VAL 34 HG23 0.05 -0.01 -0.25 -0.04 0.95 0.71 1y00A1 ASN 35 H 0.01 0.27 0.31 -0.55 8.53 8.58 1y00A1 ASN 35 HA 0.01 0.11 0.89 -0.75 4.76 5.01 1y00A1 ASN 35 HB2 0.00 -0.11 0.12 -0.04 2.88 2.85 1y00A1 ASN 35 HB3 0.00 0.02 0.21 -0.04 2.79 2.98 1y00A1 ASN 35 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.95 1y00A1 ASN 35 HD22 -0.00 -0.00 -0.04 -0.04 7.74 7.66 1y00A1 ALA 36 H 0.01 0.30 0.16 -0.55 8.40 8.32 1y00A1 ALA 36 HA 0.01 0.10 0.85 -0.75 4.34 4.53 1y00A1 ALA 36 HB3 0.01 -0.01 -0.12 -0.04 1.41 1.25 1y00A1 PRO 37 HA 0.00 0.12 0.55 -0.51 4.44 4.60 1y00A1 PRO 37 HB2 -0.00 -0.09 0.05 -0.04 2.28 2.19 1y00A1 PRO 37 HB3 0.00 0.12 0.12 -0.04 2.02 2.22 1y00A1 PRO 37 HG2 0.00 -0.16 0.05 -0.04 2.03 1.88 1y00A1 PRO 37 HG3 0.00 0.34 0.09 -0.04 2.03 2.42 1y00A1 PRO 37 HD2 0.01 0.02 0.21 -0.04 3.68 3.87 1y00A1 PRO 37 HD3 0.00 0.26 0.32 -0.04 3.65 4.19 1y00A1 LYS 38 H -0.00 0.18 0.12 -0.55 8.42 8.16 1y00A1 LYS 38 HA -0.00 0.22 0.67 -0.75 4.32 4.45 1y00A1 LYS 38 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.96 1y00A1 LYS 38 HB3 -0.01 0.03 0.18 -0.04 1.79 1.95 1y00A1 LYS 38 HG2 0.00 0.01 0.00 -0.04 1.46 1.44 1y00A1 LYS 38 HG3 0.00 -0.02 -0.04 -0.04 1.46 1.35 1y00A1 LYS 38 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.67 1y00A1 LYS 38 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 1y00A1 LYS 38 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 1y00A1 LYS 38 HE3 -0.00 0.04 0.02 -0.04 2.99 3.00 1y00A1 GLU 39 H -0.00 0.05 -0.67 -0.55 8.60 7.43 1y00A1 GLU 39 HA -0.01 0.20 0.79 -0.75 4.29 4.52 1y00A1 GLU 39 HB2 -0.00 -0.05 -0.03 -0.04 2.09 1.98 1y00A1 GLU 39 HB3 -0.00 -0.02 -0.04 -0.04 1.99 1.89 1y00A1 GLU 39 HG2 -0.00 -0.01 -0.08 -0.04 2.34 2.20 1y00A1 GLU 39 HG3 -0.00 0.04 0.05 -0.04 2.34 2.38 1y00A1 VAL 40 H -0.00 0.03 -0.02 -0.55 8.24 7.70 1y00A1 VAL 40 HA -0.01 0.15 0.62 -0.75 4.13 4.14 1y00A1 VAL 40 HB 0.00 0.04 -0.07 -0.04 2.12 2.06 1y00A1 VAL 40 HG13 0.00 0.02 -0.02 -0.04 0.97 0.93 1y00A1 VAL 40 HG23 -0.00 -0.00 -0.10 -0.04 0.95 0.81 1y00A1 SER 41 H -0.01 0.10 0.08 -0.55 8.46 8.09 1y00A1 SER 41 HA -0.03 0.07 0.33 -0.75 4.49 4.12 1y00A1 SER 41 HB2 -0.01 -0.00 0.14 -0.04 3.95 4.04 1y00A1 SER 41 HB3 -0.00 -0.02 0.16 -0.04 3.93 4.04 1y00A1 VAL 42 H -0.02 0.28 0.24 -0.55 8.24 8.19 1y00A1 VAL 42 HA 0.03 0.12 0.92 -0.75 4.13 4.44 1y00A1 VAL 42 HB 0.01 0.02 -0.14 -0.04 2.12 1.97 1y00A1 VAL 42 HG13 0.00 0.03 0.05 -0.04 0.97 1.01 1y00A1 VAL 42 HG23 0.03 -0.03 -0.16 -0.04 0.95 0.75 1y00A1 HIS 43 H 0.10 0.22 0.10 -0.55 8.41 8.29 1y00A1 HIS 43 HA -0.00 0.19 0.95 -0.75 4.63 5.01 1y00A1 HIS 43 HB2 -0.01 -0.01 -0.09 -0.04 3.26 3.12 1y00A1 HIS 43 HB3 -0.01 -0.01 -0.02 -0.04 3.20 3.11 1y00A1 HIS 43 HD2 -0.01 -0.08 0.15 -0.04 6.97 6.98 1y00A1 HIS 43 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 1y00A1 ARG 44 H 0.25 0.25 0.13 -0.55 8.46 8.53 1y00A1 ARG 44 HA -0.04 0.17 0.67 -0.75 4.34 4.40 1y00A1 ARG 44 HB2 0.07 0.03 -0.09 -0.04 1.90 1.87 1y00A1 ARG 44 HB3 0.02 -0.14 0.13 -0.04 1.80 1.78 1y00A1 ARG 44 HG2 0.04 -0.04 0.01 -0.04 1.67 1.64 1y00A1 ARG 44 HG3 0.03 0.32 -0.16 -0.04 1.67 1.82 1y00A1 ARG 44 HD2 0.04 0.02 -0.19 -0.04 3.22 3.06 1y00A1 ARG 44 HD3 0.06 0.00 -0.26 -0.04 3.22 2.98 1y00A1 GLU 45 H -0.20 0.14 0.13 -0.55 8.60 8.13 1y00A1 GLU 45 HA -0.14 0.09 0.45 -0.75 4.29 3.94 1y00A1 GLU 45 HB2 -0.78 0.09 0.18 -0.04 2.09 1.54 1y00A1 GLU 45 HB3 -0.32 -0.21 0.07 -0.04 1.99 1.49 1y00A1 GLU 45 HG2 -0.11 -0.08 0.04 -0.04 2.34 2.16 1y00A1 GLU 45 HG3 -0.17 0.04 0.12 -0.04 2.34 2.29 1y00A1 GLU 46 H -0.03 0.17 0.22 -0.55 8.60 8.42 1y00A1 GLU 46 HA 0.05 0.15 0.40 -0.75 4.29 4.13 1y00A1 GLU 46 HB2 0.01 -0.05 0.22 -0.04 2.09 2.23 1y00A1 GLU 46 HB3 0.03 0.07 0.02 -0.04 1.99 2.06 1y00A1 GLU 46 HG2 0.05 0.04 0.08 -0.04 2.34 2.47 1y00A1 GLU 46 HG3 0.02 0.02 0.10 -0.04 2.34 2.44 1y00A1 ILE 47 H 0.05 0.10 -0.03 -0.55 8.25 7.83 1y00A1 ILE 47 HA 0.06 0.12 0.35 -0.75 4.18 3.96 1y00A1 ILE 47 HB 0.06 0.03 0.10 -0.04 1.89 2.04 1y00A1 ILE 47 HG12 0.07 0.02 -0.07 -0.04 1.49 1.47 1y00A1 ILE 47 HG13 0.06 0.01 -0.08 -0.04 1.21 1.15 1y00A1 ILE 47 HG23 0.20 -0.03 -0.04 -0.04 0.93 1.03 1y00A1 ILE 47 HD13 0.03 0.01 0.00 -0.04 0.88 0.89 1y00A1 TYR 48 H 0.30 -0.02 -0.43 -0.55 8.29 7.59 1y00A1 TYR 48 HA -0.00 0.07 0.33 -0.75 4.56 4.21 1y00A1 TYR 48 HB2 0.01 0.13 0.15 -0.04 3.06 3.31 1y00A1 TYR 48 HB3 0.00 0.05 0.01 -0.04 2.98 3.01 1y00A1 TYR 48 HD2 0.00 -0.04 0.01 -0.04 7.15 7.07 1y00A1 TYR 48 HE2 -0.00 0.03 0.01 -0.04 6.85 6.84 1y00A1 GLN 49 H 0.16 0.48 -0.03 -0.55 8.47 8.54 1y00A1 GLN 49 HA 0.05 -0.10 0.57 -0.75 4.36 4.13 1y00A1 GLN 49 HB2 0.04 -0.03 0.11 -0.04 2.15 2.23 1y00A1 GLN 49 HB3 0.07 0.01 0.09 -0.04 2.02 2.15 1y00A1 GLN 49 HG2 0.09 0.07 -0.04 -0.04 2.40 2.47 1y00A1 GLN 49 HG3 0.07 0.20 0.07 -0.04 2.39 2.69 1y00A1 GLN 49 HE21 0.04 0.05 -0.09 -0.04 6.97 6.93 1y00A1 GLN 49 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 1y00A1 ARG 50 H 0.07 0.35 -0.43 -0.55 8.46 7.90 1y00A1 ARG 50 HA 0.02 0.17 0.52 -0.75 4.34 4.31 1y00A1 ARG 50 HB2 0.05 -0.01 0.21 -0.04 1.90 2.11 1y00A1 ARG 50 HB3 0.03 -0.10 0.04 -0.04 1.80 1.72 1y00A1 ARG 50 HG2 0.02 -0.02 0.08 -0.04 1.67 1.71 1y00A1 ARG 50 HG3 0.03 0.02 0.03 -0.04 1.67 1.71 1y00A1 ARG 50 HD2 0.03 0.00 -0.06 -0.04 3.22 3.15 1y00A1 ARG 50 HD3 0.04 -0.21 -0.53 -0.04 3.22 2.47 1y00A1 ILE 51 H 0.02 0.33 -0.36 -0.55 8.25 7.68 1y00A1 ILE 51 HA -0.01 0.10 0.81 -0.75 4.18 4.33 1y00A1 ILE 51 HB -0.04 -0.04 0.03 -0.04 1.89 1.80 1y00A1 ILE 51 HG12 -0.02 0.23 0.12 -0.04 1.49 1.78 1y00A1 ILE 51 HG13 -0.05 0.08 -0.06 -0.04 1.21 1.14 1y00A1 ILE 51 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.82 1y00A1 ILE 51 HD13 -0.09 -0.05 -0.05 -0.04 0.88 0.64 1y00A1 GLN 52 H -0.00 0.10 -0.04 -0.55 8.47 7.97 1y00A1 GLN 52 HA -0.04 0.19 0.85 -0.75 4.36 4.61 1y00A1 GLN 52 HB2 -0.04 0.08 0.10 -0.04 2.15 2.24 1y00A1 GLN 52 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.97 1y00A1 GLN 52 HG2 -0.05 -0.05 -0.00 -0.04 2.40 2.26 1y00A1 GLN 52 HG3 -0.03 0.02 -0.00 -0.04 2.39 2.33 1y00A1 GLN 52 HE21 -0.10 -0.01 -0.06 -0.04 6.97 6.76 1y00A1 GLN 52 HE22 -0.10 -0.04 -0.04 -0.04 7.69 7.47 1y00A1 ALA 53 H 0.01 -0.07 0.23 -0.55 8.40 8.02 1y00A1 ALA 53 HA 0.00 0.05 0.48 -0.75 4.34 4.12 1y00A1 ALA 53 HB3 0.02 -0.06 0.18 -0.04 1.41 1.51 1y00A1 GLU 54 H 0.01 0.53 0.12 -0.55 8.60 8.72 1y00A1 GLU 54 HA 0.00 0.16 0.88 -0.75 4.29 4.57 1y00A1 GLU 54 HB2 0.01 -0.07 0.01 -0.04 2.09 2.01 1y00A1 GLU 54 HB3 0.01 0.04 -0.17 -0.04 1.99 1.83 1y00A1 GLU 54 HG2 0.00 0.00 -0.05 -0.04 2.34 2.26 1y00A1 GLU 54 HG3 0.00 0.10 -0.10 -0.04 2.34 2.31 1y00A1 LYS 55 H -0.00 0.14 -0.02 -0.55 8.42 7.98 1y00A1 LYS 55 HA -0.00 0.15 0.32 -0.75 4.32 4.03 1y00A1 LYS 55 HB2 -0.00 -0.01 -0.09 -0.04 1.87 1.73 1y00A1 LYS 55 HB3 -0.00 0.03 0.01 -0.04 1.79 1.79 1y00A1 LYS 55 HG2 0.00 -0.02 0.10 -0.04 1.46 1.50 1y00A1 LYS 55 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 1y00A1 LYS 55 HD2 -0.00 0.04 0.02 -0.04 1.69 1.71 1y00A1 LYS 55 HD3 -0.00 -0.02 0.07 -0.04 1.68 1.68 1y00A1 LYS 55 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1y00A1 LYS 55 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1y00A1 SER 56 H 0.01 0.95 0.51 -0.55 8.46 9.38 1y00A1 SER 56 HA 0.01 -0.00 0.34 -0.75 4.49 4.09 1y00A1 SER 56 HB2 0.02 0.08 0.25 -0.04 3.95 4.25 1y00A1 SER 56 HB3 0.01 -0.11 0.09 -0.04 3.93 3.88 1y00A1 GLN 57 H 0.01 0.03 -0.20 -0.55 8.47 7.76 1y00A1 GLN 57 HA 0.01 0.21 0.74 -0.75 4.36 4.56 1y00A1 GLN 57 HB2 0.01 0.03 -0.16 -0.04 2.15 1.99 1y00A1 GLN 57 HB3 0.01 -0.10 0.13 -0.04 2.02 2.02 1y00A1 GLN 57 HG2 0.01 0.01 -0.19 -0.04 2.40 2.18 1y00A1 GLN 57 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 1y00A1 GLN 57 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1y00A1 GLN 57 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 1y00A1 GLN 58 H 0.01 0.21 0.18 -0.55 8.47 8.33 1y00A1 GLN 58 HA 0.01 0.09 0.38 -0.75 4.36 4.08 1y00A1 GLN 58 HB2 0.01 -0.02 0.11 -0.04 2.15 2.22 1y00A1 GLN 58 HB3 0.01 0.29 0.07 -0.04 2.02 2.35 1y00A1 GLN 58 HG2 0.01 -0.08 -0.31 -0.04 2.40 1.98 1y00A1 GLN 58 HG3 0.01 -0.03 -0.29 -0.04 2.39 2.05 1y00A1 GLN 58 HE21 0.01 -0.04 -0.13 -0.04 6.97 6.77 1y00A1 GLN 58 HE22 0.01 0.00 -0.07 -0.04 7.69 7.59 1y00A1 SER 59 H 0.02 0.28 0.18 -0.55 8.46 8.39 1y00A1 SER 59 HA 0.03 0.12 0.75 -0.75 4.49 4.63 1y00A1 SER 59 HB2 0.04 0.02 0.03 -0.04 3.95 4.00 1y00A1 SER 59 HB3 0.01 0.04 -0.18 -0.04 3.93 3.76 1y00A1 SER 60 H 0.07 0.16 0.12 -0.55 8.46 8.27 1y00A1 SER 60 HA 0.06 0.16 0.84 -0.75 4.49 4.80 1y00A1 SER 60 HB2 0.03 -0.00 0.05 -0.04 3.95 3.98 1y00A1 SER 60 HB3 0.04 -0.00 0.14 -0.04 3.93 4.06 1y00A1 TYR 61 H 0.11 0.32 0.08 -0.55 8.29 8.25 1y00A1 TYR 61 HA -0.00 0.16 0.40 -0.75 4.56 4.36 1y00A1 TYR 61 HB2 -0.00 -0.01 -0.44 -0.04 3.06 2.57 1y00A1 TYR 61 HB3 -0.00 0.02 0.00 -0.04 2.98 2.95 1y00A1 TYR 61 HD2 -0.01 0.09 0.02 -0.04 7.15 7.21 1y00A1 TYR 61 HE2 -0.01 -0.02 0.01 -0.04 6.85 6.80