============================================================================= 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 -13.336 7.299 -4.473 -99.200 -91.000 TYR 48 0.840 -7.719 5.750 6.034 -99.200 -91.000 TYR 61 0.840 -16.906 33.973 14.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y00A12 MET 1 HA -0.00 -0.05 0.12 -0.75 4.52 3.84 1y00A12 MET 1 HB2 -0.00 -0.00 0.06 -0.04 2.15 2.17 1y00A12 MET 1 HB3 0.00 -0.00 0.17 -0.04 2.03 2.15 1y00A12 MET 1 HG2 0.00 -0.01 -0.04 -0.04 2.63 2.54 1y00A12 MET 1 HG3 -0.00 0.00 0.01 -0.04 2.56 2.54 1y00A12 MET 1 HE3 -0.00 0.00 0.02 -0.04 2.10 2.08 1y00A12 LEU 2 H 0.00 0.18 0.04 -0.55 8.37 8.04 1y00A12 LEU 2 HA 0.00 0.17 0.95 -0.75 4.35 4.72 1y00A12 LEU 2 HB2 0.00 -0.05 0.11 -0.04 1.64 1.65 1y00A12 LEU 2 HB3 0.00 0.01 -0.01 -0.04 1.64 1.59 1y00A12 LEU 2 HG 0.00 -0.02 -0.06 -0.04 1.64 1.52 1y00A12 LEU 2 HD13 0.00 0.05 -0.30 -0.04 0.93 0.64 1y00A12 LEU 2 HD23 -0.00 0.05 -0.02 -0.04 0.89 0.87 1y00A12 ILE 3 H 0.00 0.24 0.05 -0.55 8.25 7.99 1y00A12 ILE 3 HA 0.00 0.15 0.91 -0.75 4.18 4.49 1y00A12 ILE 3 HB 0.00 0.02 -0.06 -0.04 1.89 1.81 1y00A12 ILE 3 HG12 0.00 -0.03 -0.22 -0.04 1.49 1.20 1y00A12 ILE 3 HG13 0.00 -0.00 -0.11 -0.04 1.21 1.06 1y00A12 ILE 3 HG23 0.00 0.01 0.07 -0.04 0.93 0.97 1y00A12 ILE 3 HD13 0.00 0.01 -0.06 -0.04 0.88 0.79 1y00A12 LEU 4 H 0.00 0.24 0.11 -0.55 8.37 8.18 1y00A12 LEU 4 HA 0.00 0.19 0.91 -0.75 4.35 4.70 1y00A12 LEU 4 HB2 0.00 0.02 -0.15 -0.04 1.64 1.48 1y00A12 LEU 4 HB3 0.00 -0.06 -0.01 -0.04 1.64 1.53 1y00A12 LEU 4 HG 0.00 -0.00 -0.03 -0.04 1.64 1.57 1y00A12 LEU 4 HD13 0.00 0.02 -0.07 -0.04 0.93 0.84 1y00A12 LEU 4 HD23 0.00 -0.00 -0.12 -0.04 0.89 0.73 1y00A12 THR 5 H 0.00 0.20 0.04 -0.55 8.28 7.97 1y00A12 THR 5 HA 0.00 0.09 0.40 -0.75 4.39 4.13 1y00A12 THR 5 HB 0.00 -0.01 0.18 -0.04 4.32 4.45 1y00A12 THR 5 HG23 0.00 0.02 -0.02 -0.04 1.22 1.18 1y00A12 ARG 6 H 0.00 0.44 0.42 -0.55 8.46 8.77 1y00A12 ARG 6 HA 0.00 0.00 0.49 -0.75 4.34 4.08 1y00A12 ARG 6 HB2 0.01 0.03 -0.02 -0.04 1.90 1.87 1y00A12 ARG 6 HB3 0.01 -0.16 0.01 -0.04 1.80 1.61 1y00A12 ARG 6 HG2 0.00 -0.03 -0.07 -0.04 1.67 1.53 1y00A12 ARG 6 HG3 0.00 0.27 0.21 -0.04 1.67 2.11 1y00A12 ARG 6 HD2 0.01 0.01 0.05 -0.04 3.22 3.24 1y00A12 ARG 6 HD3 0.01 -0.17 0.03 -0.04 3.22 3.05 1y00A12 ARG 7 H 0.00 -0.23 0.16 -0.55 8.46 7.84 1y00A12 ARG 7 HA 0.00 0.01 0.31 -0.75 4.34 3.91 1y00A12 ARG 7 HB2 0.00 0.26 -0.29 -0.04 1.90 1.83 1y00A12 ARG 7 HB3 0.00 0.02 -0.17 -0.04 1.80 1.62 1y00A12 ARG 7 HG2 0.00 -0.24 0.06 -0.04 1.67 1.45 1y00A12 ARG 7 HG3 0.00 0.12 -0.03 -0.04 1.67 1.73 1y00A12 ARG 7 HD2 0.00 0.03 -0.09 -0.04 3.22 3.12 1y00A12 ARG 7 HD3 0.00 -0.02 -0.15 -0.04 3.22 3.01 1y00A12 VAL 8 H 0.00 -0.22 0.15 -0.55 8.24 7.63 1y00A12 VAL 8 HA 0.00 0.26 1.01 -0.75 4.13 4.65 1y00A12 VAL 8 HB 0.00 -0.03 0.14 -0.04 2.12 2.18 1y00A12 VAL 8 HG13 0.00 0.02 -0.04 -0.04 0.97 0.92 1y00A12 VAL 8 HG23 0.00 0.04 -0.12 -0.04 0.95 0.83 1y00A12 GLY 9 H 0.00 0.04 0.05 -0.55 8.43 7.97 1y00A12 GLY 9 HA2 0.00 0.04 0.42 -0.51 4.01 3.96 1y00A12 GLY 9 HA3 0.00 0.15 0.34 -0.51 4.01 3.99 1y00A12 GLU 10 H 0.00 0.04 0.05 -0.55 8.60 8.15 1y00A12 GLU 10 HA 0.00 0.28 0.95 -0.75 4.29 4.77 1y00A12 GLU 10 HB2 0.00 -0.13 0.11 -0.04 2.09 2.03 1y00A12 GLU 10 HB3 0.00 0.06 0.01 -0.04 1.99 2.02 1y00A12 GLU 10 HG2 0.00 0.02 -0.07 -0.04 2.34 2.25 1y00A12 GLU 10 HG3 0.00 0.11 -0.02 -0.04 2.34 2.39 1y00A12 THR 11 H 0.01 -0.08 0.19 -0.55 8.28 7.85 1y00A12 THR 11 HA 0.01 0.27 0.53 -0.75 4.39 4.44 1y00A12 THR 11 HB 0.00 0.26 0.29 -0.04 4.32 4.83 1y00A12 THR 11 HG23 0.00 -0.01 -0.16 -0.04 1.22 1.01 1y00A12 LEU 12 H 0.00 0.31 0.29 -0.55 8.37 8.42 1y00A12 LEU 12 HA 0.00 0.27 0.89 -0.75 4.35 4.77 1y00A12 LEU 12 HB2 0.00 0.05 0.04 -0.04 1.64 1.69 1y00A12 LEU 12 HB3 0.00 -0.03 -0.00 -0.04 1.64 1.57 1y00A12 LEU 12 HG 0.00 -0.08 -0.38 -0.04 1.64 1.14 1y00A12 LEU 12 HD13 -0.00 0.02 -0.07 -0.04 0.93 0.84 1y00A12 LEU 12 HD23 0.00 0.01 0.09 -0.04 0.89 0.95 1y00A12 MET 13 H 0.00 0.25 0.05 -0.55 8.47 8.22 1y00A12 MET 13 HA -0.00 0.09 0.86 -0.75 4.52 4.72 1y00A12 MET 13 HB2 0.00 0.07 -0.16 -0.04 2.15 2.02 1y00A12 MET 13 HB3 -0.00 0.03 0.12 -0.04 2.03 2.13 1y00A12 MET 13 HG2 -0.00 -0.11 -0.28 -0.04 2.63 2.19 1y00A12 MET 13 HG3 -0.00 0.14 -0.21 -0.04 2.56 2.46 1y00A12 MET 13 HE3 -0.00 -0.05 -0.02 -0.04 2.10 1.99 1y00A12 ILE 14 H -0.00 0.19 0.04 -0.55 8.25 7.92 1y00A12 ILE 14 HA -0.00 0.23 0.94 -0.75 4.18 4.59 1y00A12 ILE 14 HB -0.00 0.01 -0.07 -0.04 1.89 1.79 1y00A12 ILE 14 HG12 -0.00 -0.01 0.08 -0.04 1.49 1.51 1y00A12 ILE 14 HG13 -0.00 0.03 -0.02 -0.04 1.21 1.18 1y00A12 ILE 14 HG23 -0.01 -0.00 0.01 -0.04 0.93 0.90 1y00A12 ILE 14 HD13 -0.01 -0.01 -0.24 -0.04 0.88 0.59 1y00A12 GLY 15 H -0.00 0.26 0.08 -0.55 8.43 8.22 1y00A12 GLY 15 HA2 -0.01 0.08 0.32 -0.51 4.01 3.90 1y00A12 GLY 15 HA3 -0.01 0.12 0.95 -0.51 4.01 4.56 1y00A12 ASP 16 H -0.01 -0.03 0.06 -0.55 8.40 7.87 1y00A12 ASP 16 HA -0.00 0.16 0.48 -0.75 4.63 4.51 1y00A12 ASP 16 HB2 -0.00 -0.02 -0.36 -0.04 2.71 2.29 1y00A12 ASP 16 HB3 -0.00 0.01 -0.05 -0.04 2.70 2.61 1y00A12 GLU 17 H -0.00 -0.16 0.01 -0.55 8.60 7.90 1y00A12 GLU 17 HA -0.00 0.09 0.29 -0.75 4.29 3.92 1y00A12 GLU 17 HB2 -0.00 -0.00 -0.38 -0.04 2.09 1.66 1y00A12 GLU 17 HB3 -0.00 -0.04 0.23 -0.04 1.99 2.14 1y00A12 GLU 17 HG2 -0.00 -0.03 0.12 -0.04 2.34 2.39 1y00A12 GLU 17 HG3 -0.00 0.23 0.29 -0.04 2.34 2.81 1y00A12 VAL 18 H -0.00 0.02 0.05 -0.55 8.24 7.76 1y00A12 VAL 18 HA -0.00 0.27 0.97 -0.75 4.13 4.61 1y00A12 VAL 18 HB -0.00 0.09 0.32 -0.04 2.12 2.48 1y00A12 VAL 18 HG13 -0.01 0.03 -0.02 -0.04 0.97 0.93 1y00A12 VAL 18 HG23 -0.00 0.00 0.03 -0.04 0.95 0.93 1y00A12 THR 19 H 0.00 0.34 0.17 -0.55 8.28 8.24 1y00A12 THR 19 HA 0.00 0.05 0.43 -0.75 4.39 4.12 1y00A12 THR 19 HB 0.00 0.18 0.26 -0.04 4.32 4.71 1y00A12 THR 19 HG23 0.00 0.03 -0.17 -0.04 1.22 1.03 1y00A12 VAL 20 H 0.00 0.59 0.28 -0.55 8.24 8.57 1y00A12 VAL 20 HA 0.01 -0.01 1.17 -0.75 4.13 4.55 1y00A12 VAL 20 HB 0.01 -0.08 0.28 -0.04 2.12 2.28 1y00A12 VAL 20 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 1y00A12 VAL 20 HG23 0.00 0.03 -0.07 -0.04 0.95 0.86 1y00A12 THR 21 H 0.01 0.29 0.24 -0.55 8.28 8.27 1y00A12 THR 21 HA 0.01 -0.08 0.83 -0.75 4.39 4.39 1y00A12 THR 21 HB 0.01 0.03 0.27 -0.04 4.32 4.59 1y00A12 THR 21 HG23 0.01 -0.00 0.03 -0.04 1.22 1.21 1y00A12 VAL 22 H 0.01 -0.05 0.24 -0.55 8.24 7.89 1y00A12 VAL 22 HA 0.02 0.11 0.46 -0.75 4.13 3.96 1y00A12 VAL 22 HB 0.01 -0.02 0.13 -0.04 2.12 2.20 1y00A12 VAL 22 HG13 0.01 0.04 0.03 -0.04 0.97 1.00 1y00A12 VAL 22 HG23 0.01 -0.04 -0.07 -0.04 0.95 0.81 1y00A12 LEU 23 H 0.01 0.21 0.04 -0.55 8.37 8.09 1y00A12 LEU 23 HA 0.01 0.01 0.32 -0.75 4.35 3.93 1y00A12 LEU 23 HB2 0.01 0.10 -0.45 -0.04 1.64 1.26 1y00A12 LEU 23 HB3 0.01 -0.05 -0.30 -0.04 1.64 1.26 1y00A12 LEU 23 HG 0.00 0.06 0.06 -0.04 1.64 1.72 1y00A12 LEU 23 HD13 0.00 0.01 0.06 -0.04 0.93 0.96 1y00A12 LEU 23 HD23 0.00 0.03 0.12 -0.04 0.89 1.00 1y00A12 GLY 24 H 0.00 0.13 0.12 -0.55 8.43 8.13 1y00A12 GLY 24 HA2 0.01 0.21 0.90 -0.51 4.01 4.62 1y00A12 GLY 24 HA3 0.00 0.03 0.38 -0.51 4.01 3.91 1y00A12 VAL 25 H 0.00 -0.05 0.20 -0.55 8.24 7.85 1y00A12 VAL 25 HA 0.00 0.15 0.71 -0.75 4.13 4.24 1y00A12 VAL 25 HB 0.00 -0.01 0.06 -0.04 2.12 2.13 1y00A12 VAL 25 HG13 0.00 -0.00 0.05 -0.04 0.97 0.98 1y00A12 VAL 25 HG23 0.00 -0.01 0.16 -0.04 0.95 1.07 1y00A12 LYS 26 H 0.00 0.33 0.19 -0.55 8.42 8.39 1y00A12 LYS 26 HA 0.00 -0.00 0.32 -0.75 4.32 3.88 1y00A12 LYS 26 HB2 0.00 0.03 -0.61 -0.04 1.87 1.25 1y00A12 LYS 26 HB3 0.00 0.11 -0.48 -0.04 1.79 1.38 1y00A12 LYS 26 HG2 -0.00 0.20 0.22 -0.04 1.46 1.83 1y00A12 LYS 26 HG3 -0.00 -0.16 0.20 -0.04 1.46 1.45 1y00A12 LYS 26 HD2 0.00 0.16 0.18 -0.04 1.69 1.98 1y00A12 LYS 26 HD3 -0.00 -0.07 0.13 -0.04 1.68 1.70 1y00A12 LYS 26 HE2 -0.00 -0.05 0.07 -0.04 2.99 2.96 1y00A12 LYS 26 HE3 -0.00 -0.08 0.05 -0.04 2.99 2.92 1y00A12 GLY 27 H -0.00 0.11 0.09 -0.55 8.43 8.08 1y00A12 GLY 27 HA2 -0.00 0.08 0.37 -0.51 4.01 3.95 1y00A12 GLY 27 HA3 -0.00 -0.06 0.43 -0.51 4.01 3.87 1y00A12 ASN 28 H -0.00 0.02 0.13 -0.55 8.53 8.13 1y00A12 ASN 28 HA 0.00 0.25 0.81 -0.75 4.76 5.07 1y00A12 ASN 28 HB2 0.00 0.02 0.03 -0.04 2.88 2.90 1y00A12 ASN 28 HB3 0.00 0.02 0.04 -0.04 2.79 2.80 1y00A12 ASN 28 HD21 0.00 0.03 -0.14 -0.04 7.03 6.88 1y00A12 ASN 28 HD22 -0.00 -0.00 -0.02 -0.04 7.74 7.67 1y00A12 GLN 29 H -0.00 -0.05 0.03 -0.55 8.47 7.91 1y00A12 GLN 29 HA 0.00 0.23 0.86 -0.75 4.36 4.69 1y00A12 GLN 29 HB2 -0.00 -0.06 -0.04 -0.04 2.15 2.01 1y00A12 GLN 29 HB3 -0.00 0.00 -0.09 -0.04 2.02 1.89 1y00A12 GLN 29 HG2 0.00 -0.00 -0.05 -0.04 2.40 2.30 1y00A12 GLN 29 HG3 0.01 0.02 0.05 -0.04 2.39 2.42 1y00A12 GLN 29 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 1y00A12 GLN 29 HE22 0.00 0.00 -0.03 -0.04 7.69 7.62 1y00A12 VAL 30 H 0.01 0.18 0.01 -0.55 8.24 7.89 1y00A12 VAL 30 HA 0.00 0.11 0.52 -0.75 4.13 4.01 1y00A12 VAL 30 HB 0.01 -0.03 -0.04 -0.04 2.12 2.02 1y00A12 VAL 30 HG13 0.01 -0.00 -0.62 -0.04 0.97 0.31 1y00A12 VAL 30 HG23 0.01 0.04 -0.23 -0.04 0.95 0.72 1y00A12 ARG 31 H 0.00 0.20 0.03 -0.55 8.46 8.14 1y00A12 ARG 31 HA -0.00 0.07 0.51 -0.75 4.34 4.17 1y00A12 ARG 31 HB2 -0.00 -0.01 0.12 -0.04 1.90 1.96 1y00A12 ARG 31 HB3 -0.00 0.02 0.11 -0.04 1.80 1.88 1y00A12 ARG 31 HG2 -0.01 0.02 -0.08 -0.04 1.67 1.56 1y00A12 ARG 31 HG3 -0.02 0.02 -0.03 -0.04 1.67 1.60 1y00A12 ARG 31 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 1y00A12 ARG 31 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.11 1y00A12 ILE 32 H 0.01 0.22 0.17 -0.55 8.25 8.10 1y00A12 ILE 32 HA 0.02 0.09 0.57 -0.75 4.18 4.10 1y00A12 ILE 32 HB 0.06 -0.03 0.06 -0.04 1.89 1.94 1y00A12 ILE 32 HG12 0.02 0.19 0.00 -0.04 1.49 1.67 1y00A12 ILE 32 HG13 0.04 -0.03 0.00 -0.04 1.21 1.18 1y00A12 ILE 32 HG23 0.04 -0.04 -0.13 -0.04 0.93 0.76 1y00A12 ILE 32 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.70 1y00A12 GLY 33 H 0.02 0.42 0.21 -0.55 8.43 8.54 1y00A12 GLY 33 HA2 0.03 0.11 0.85 -0.51 4.01 4.48 1y00A12 GLY 33 HA3 0.02 0.04 0.36 -0.51 4.01 3.92 1y00A12 VAL 34 H 0.07 0.26 0.06 -0.55 8.24 8.08 1y00A12 VAL 34 HA 0.03 0.05 0.98 -0.75 4.13 4.43 1y00A12 VAL 34 HB 0.11 0.01 0.13 -0.04 2.12 2.33 1y00A12 VAL 34 HG13 0.01 0.00 -0.14 -0.04 0.97 0.80 1y00A12 VAL 34 HG23 0.07 -0.01 -0.24 -0.04 0.95 0.73 1y00A12 ASN 35 H 0.02 0.26 0.30 -0.55 8.53 8.57 1y00A12 ASN 35 HA 0.02 0.10 0.77 -0.75 4.76 4.90 1y00A12 ASN 35 HB2 0.01 -0.07 0.18 -0.04 2.88 2.97 1y00A12 ASN 35 HB3 0.01 0.00 0.23 -0.04 2.79 2.99 1y00A12 ASN 35 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 1y00A12 ASN 35 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.68 1y00A12 ALA 36 H 0.02 0.28 0.18 -0.55 8.40 8.34 1y00A12 ALA 36 HA -0.00 0.11 0.97 -0.75 4.34 4.66 1y00A12 ALA 36 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.30 1y00A12 PRO 37 HA -0.01 0.12 0.54 -0.51 4.44 4.58 1y00A12 PRO 37 HB2 -0.01 -0.19 0.08 -0.04 2.28 2.12 1y00A12 PRO 37 HB3 -0.01 0.16 0.15 -0.04 2.02 2.28 1y00A12 PRO 37 HG2 -0.01 -0.16 0.05 -0.04 2.03 1.87 1y00A12 PRO 37 HG3 -0.01 0.32 0.00 -0.04 2.03 2.30 1y00A12 PRO 37 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 1y00A12 PRO 37 HD3 -0.01 0.19 0.26 -0.04 3.65 4.06 1y00A12 LYS 38 H -0.01 0.16 0.18 -0.55 8.42 8.20 1y00A12 LYS 38 HA -0.03 0.21 0.54 -0.75 4.32 4.29 1y00A12 LYS 38 HB2 -0.01 -0.01 0.14 -0.04 1.87 1.96 1y00A12 LYS 38 HB3 -0.01 0.00 0.03 -0.04 1.79 1.77 1y00A12 LYS 38 HG2 -0.03 0.03 0.13 -0.04 1.46 1.56 1y00A12 LYS 38 HG3 -0.01 0.02 0.05 -0.04 1.46 1.47 1y00A12 LYS 38 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 1y00A12 LYS 38 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1y00A12 LYS 38 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1y00A12 LYS 38 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1y00A12 GLU 39 H -0.02 -0.06 -0.46 -0.55 8.60 7.52 1y00A12 GLU 39 HA -0.01 0.15 0.57 -0.75 4.29 4.25 1y00A12 GLU 39 HB2 -0.01 0.03 -0.01 -0.04 2.09 2.06 1y00A12 GLU 39 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.95 1y00A12 GLU 39 HG2 -0.01 -0.14 -0.00 -0.04 2.34 2.15 1y00A12 GLU 39 HG3 -0.01 0.01 -0.19 -0.04 2.34 2.11 1y00A12 VAL 40 H -0.02 0.05 -0.17 -0.55 8.24 7.55 1y00A12 VAL 40 HA -0.02 0.11 0.58 -0.75 4.13 4.05 1y00A12 VAL 40 HB -0.03 0.07 -0.06 -0.04 2.12 2.06 1y00A12 VAL 40 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.85 1y00A12 VAL 40 HG23 -0.01 -0.03 -0.10 -0.04 0.95 0.77 1y00A12 SER 41 H -0.02 0.10 0.08 -0.55 8.46 8.07 1y00A12 SER 41 HA -0.10 0.09 0.36 -0.75 4.49 4.09 1y00A12 SER 41 HB2 0.02 -0.03 0.16 -0.04 3.95 4.06 1y00A12 SER 41 HB3 0.04 0.02 0.03 -0.04 3.93 3.97 1y00A12 VAL 42 H -0.23 0.30 0.23 -0.55 8.24 8.00 1y00A12 VAL 42 HA -0.09 0.12 0.91 -0.75 4.13 4.31 1y00A12 VAL 42 HB -0.07 0.02 -0.16 -0.04 2.12 1.87 1y00A12 VAL 42 HG13 -0.11 0.02 0.04 -0.04 0.97 0.89 1y00A12 VAL 42 HG23 -0.07 -0.03 -0.16 -0.04 0.95 0.64 1y00A12 HIS 43 H -0.01 0.23 0.11 -0.55 8.41 8.19 1y00A12 HIS 43 HA -0.03 0.18 0.94 -0.75 4.63 4.96 1y00A12 HIS 43 HB2 -0.03 -0.01 0.03 -0.04 3.26 3.21 1y00A12 HIS 43 HB3 -0.03 0.02 -0.02 -0.04 3.20 3.13 1y00A12 HIS 43 HD2 -0.02 0.01 -0.21 -0.04 6.97 6.71 1y00A12 HIS 43 HE1 -0.01 0.00 -0.04 -0.04 7.75 7.67 1y00A12 ARG 44 H 0.03 0.24 0.14 -0.55 8.46 8.32 1y00A12 ARG 44 HA -0.09 0.19 0.73 -0.75 4.34 4.40 1y00A12 ARG 44 HB2 -0.23 0.02 -0.04 -0.04 1.90 1.61 1y00A12 ARG 44 HB3 -0.50 -0.15 0.16 -0.04 1.80 1.27 1y00A12 ARG 44 HG2 -0.62 -0.02 -0.02 -0.04 1.67 0.97 1y00A12 ARG 44 HG3 -0.21 0.23 -0.04 -0.04 1.67 1.61 1y00A12 ARG 44 HD2 -0.14 0.01 -0.36 -0.04 3.22 2.69 1y00A12 ARG 44 HD3 -0.17 -0.01 -0.26 -0.04 3.22 2.74 1y00A12 GLU 45 H -0.10 0.13 0.14 -0.55 8.60 8.23 1y00A12 GLU 45 HA 0.02 0.11 0.43 -0.75 4.29 4.09 1y00A12 GLU 45 HB2 0.15 -0.08 0.10 -0.04 2.09 2.22 1y00A12 GLU 45 HB3 0.07 -0.01 0.11 -0.04 1.99 2.12 1y00A12 GLU 45 HG2 0.04 0.06 0.07 -0.04 2.34 2.47 1y00A12 GLU 45 HG3 0.00 0.02 0.09 -0.04 2.34 2.42 1y00A12 GLU 46 H 0.04 0.16 0.20 -0.55 8.60 8.46 1y00A12 GLU 46 HA 0.05 0.15 0.40 -0.75 4.29 4.14 1y00A12 GLU 46 HB2 0.03 -0.09 0.21 -0.04 2.09 2.20 1y00A12 GLU 46 HB3 0.03 0.09 0.03 -0.04 1.99 2.10 1y00A12 GLU 46 HG2 0.03 0.02 0.12 -0.04 2.34 2.47 1y00A12 GLU 46 HG3 0.02 0.02 0.09 -0.04 2.34 2.43 1y00A12 ILE 47 H 0.05 0.11 -0.01 -0.55 8.25 7.85 1y00A12 ILE 47 HA 0.03 0.12 0.32 -0.75 4.18 3.91 1y00A12 ILE 47 HB 0.03 0.02 0.10 -0.04 1.89 2.00 1y00A12 ILE 47 HG12 0.01 0.03 0.02 -0.04 1.49 1.51 1y00A12 ILE 47 HG13 0.01 0.03 -0.02 -0.04 1.21 1.18 1y00A12 ILE 47 HG23 0.05 0.00 -0.06 -0.04 0.93 0.88 1y00A12 ILE 47 HD13 -0.01 0.01 -0.26 -0.04 0.88 0.58 1y00A12 TYR 48 H 0.16 -0.03 -0.52 -0.55 8.29 7.35 1y00A12 TYR 48 HA 0.01 0.07 0.32 -0.75 4.56 4.20 1y00A12 TYR 48 HB2 0.01 -0.09 0.10 -0.04 3.06 3.03 1y00A12 TYR 48 HB3 0.01 0.17 0.12 -0.04 2.98 3.24 1y00A12 TYR 48 HD2 0.01 -0.00 -0.22 -0.04 7.15 6.89 1y00A12 TYR 48 HE2 0.00 0.04 -0.02 -0.04 6.85 6.83 1y00A12 GLN 49 H 0.25 0.50 -0.03 -0.55 8.47 8.64 1y00A12 GLN 49 HA 0.19 -0.08 0.58 -0.75 4.36 4.30 1y00A12 GLN 49 HB2 0.10 0.14 0.10 -0.04 2.15 2.45 1y00A12 GLN 49 HB3 0.07 -0.00 0.06 -0.04 2.02 2.11 1y00A12 GLN 49 HG2 0.11 -0.00 0.07 -0.04 2.40 2.53 1y00A12 GLN 49 HG3 0.12 -0.06 -0.01 -0.04 2.39 2.41 1y00A12 GLN 49 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 1y00A12 GLN 49 HE22 -0.05 0.15 0.01 -0.04 7.69 7.77 1y00A12 ARG 50 H 0.08 0.43 -0.36 -0.55 8.46 8.05 1y00A12 ARG 50 HA 0.03 0.11 0.47 -0.75 4.34 4.20 1y00A12 ARG 50 HB2 0.04 -0.03 0.08 -0.04 1.90 1.95 1y00A12 ARG 50 HB3 0.02 -0.06 0.03 -0.04 1.80 1.75 1y00A12 ARG 50 HG2 0.02 0.04 0.02 -0.04 1.67 1.72 1y00A12 ARG 50 HG3 0.04 0.00 -0.01 -0.04 1.67 1.65 1y00A12 ARG 50 HD2 0.03 -0.20 -0.32 -0.04 3.22 2.69 1y00A12 ARG 50 HD3 0.02 -0.00 -0.07 -0.04 3.22 3.12 1y00A12 ILE 51 H 0.01 0.25 -0.44 -0.55 8.25 7.51 1y00A12 ILE 51 HA -0.01 0.04 0.90 -0.75 4.18 4.36 1y00A12 ILE 51 HB -0.02 -0.05 0.00 -0.04 1.89 1.78 1y00A12 ILE 51 HG12 -0.05 0.00 -0.08 -0.04 1.49 1.32 1y00A12 ILE 51 HG13 -0.03 -0.02 0.13 -0.04 1.21 1.25 1y00A12 ILE 51 HG23 -0.10 0.03 0.03 -0.04 0.93 0.86 1y00A12 ILE 51 HD13 -0.03 -0.02 -0.00 -0.04 0.88 0.78 1y00A12 GLN 52 H -0.01 0.11 -0.00 -0.55 8.47 8.02 1y00A12 GLN 52 HA -0.03 0.19 0.85 -0.75 4.36 4.62 1y00A12 GLN 52 HB2 -0.13 0.12 0.15 -0.04 2.15 2.25 1y00A12 GLN 52 HB3 0.01 -0.01 0.00 -0.04 2.02 1.98 1y00A12 GLN 52 HG2 -0.13 -0.04 0.00 -0.04 2.40 2.20 1y00A12 GLN 52 HG3 -0.04 0.01 0.02 -0.04 2.39 2.34 1y00A12 GLN 52 HE21 -0.05 -0.02 -0.01 -0.04 6.97 6.85 1y00A12 GLN 52 HE22 -0.06 -0.02 -0.04 -0.04 7.69 7.54 1y00A12 ALA 53 H 0.06 -0.05 0.22 -0.55 8.40 8.08 1y00A12 ALA 53 HA 0.03 0.04 0.47 -0.75 4.34 4.13 1y00A12 ALA 53 HB3 0.05 -0.03 0.18 -0.04 1.41 1.57 1y00A12 GLU 54 H 0.03 0.66 0.12 -0.55 8.60 8.86 1y00A12 GLU 54 HA 0.01 0.12 0.84 -0.75 4.29 4.51 1y00A12 GLU 54 HB2 0.02 -0.07 -0.02 -0.04 2.09 1.97 1y00A12 GLU 54 HB3 0.02 0.00 -0.00 -0.04 1.99 1.97 1y00A12 GLU 54 HG2 0.01 -0.05 -0.05 -0.04 2.34 2.22 1y00A12 GLU 54 HG3 0.01 0.08 -0.10 -0.04 2.34 2.29 1y00A12 LYS 55 H 0.01 0.13 -0.03 -0.55 8.42 7.97 1y00A12 LYS 55 HA 0.00 0.05 0.18 -0.75 4.32 3.80 1y00A12 LYS 55 HB2 0.01 -0.03 0.07 -0.04 1.87 1.88 1y00A12 LYS 55 HB3 0.01 -0.03 -0.21 -0.04 1.79 1.51 1y00A12 LYS 55 HG2 -0.00 0.08 -0.04 -0.04 1.46 1.46 1y00A12 LYS 55 HG3 0.00 -0.01 -0.01 -0.04 1.46 1.39 1y00A12 LYS 55 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1y00A12 LYS 55 HD3 0.00 -0.03 -0.12 -0.04 1.68 1.49 1y00A12 LYS 55 HE2 0.00 0.01 -0.19 -0.04 2.99 2.77 1y00A12 LYS 55 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1y00A12 SER 56 H 0.00 0.20 0.33 -0.55 8.46 8.45 1y00A12 SER 56 HA 0.01 0.01 0.45 -0.75 4.49 4.21 1y00A12 SER 56 HB2 0.01 0.12 0.13 -0.04 3.95 4.17 1y00A12 SER 56 HB3 0.00 -0.13 0.23 -0.04 3.93 3.99 1y00A12 GLN 57 H 0.00 0.09 -0.04 -0.55 8.47 7.97 1y00A12 GLN 57 HA 0.01 0.12 0.75 -0.75 4.36 4.49 1y00A12 GLN 57 HB2 0.00 -0.06 0.10 -0.04 2.15 2.15 1y00A12 GLN 57 HB3 0.00 0.00 0.16 -0.04 2.02 2.15 1y00A12 GLN 57 HG2 0.01 -0.03 0.01 -0.04 2.40 2.34 1y00A12 GLN 57 HG3 0.01 0.10 0.01 -0.04 2.39 2.47 1y00A12 GLN 57 HE21 0.00 0.00 0.00 -0.04 6.97 6.94 1y00A12 GLN 57 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 1y00A12 GLN 58 H 0.01 0.25 0.07 -0.55 8.47 8.26 1y00A12 GLN 58 HA 0.01 0.04 0.35 -0.75 4.36 4.01 1y00A12 GLN 58 HB2 0.01 0.14 0.05 -0.04 2.15 2.32 1y00A12 GLN 58 HB3 0.02 -0.04 0.01 -0.04 2.02 1.96 1y00A12 GLN 58 HG2 0.02 -0.02 -0.22 -0.04 2.40 2.14 1y00A12 GLN 58 HG3 0.01 -0.01 0.03 -0.04 2.39 2.38 1y00A12 GLN 58 HE21 0.01 0.07 -0.01 -0.04 6.97 7.00 1y00A12 GLN 58 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 1y00A12 SER 59 H 0.01 0.14 0.09 -0.55 8.46 8.15 1y00A12 SER 59 HA 0.02 0.19 0.89 -0.75 4.49 4.84 1y00A12 SER 59 HB2 0.01 0.05 0.01 -0.04 3.95 3.97 1y00A12 SER 59 HB3 0.01 -0.04 0.20 -0.04 3.93 4.05 1y00A12 SER 60 H 0.04 0.27 0.03 -0.55 8.46 8.25 1y00A12 SER 60 HA 0.05 0.14 0.94 -0.75 4.49 4.86 1y00A12 SER 60 HB2 0.08 0.01 0.02 -0.04 3.95 4.01 1y00A12 SER 60 HB3 0.10 -0.02 0.01 -0.04 3.93 3.98 1y00A12 TYR 61 H 0.04 0.10 0.04 -0.55 8.29 7.92 1y00A12 TYR 61 HA 0.00 0.04 0.19 -0.75 4.56 4.04 1y00A12 TYR 61 HB2 0.00 0.02 -0.50 -0.04 3.06 2.54 1y00A12 TYR 61 HB3 0.00 0.04 0.11 -0.04 2.98 3.09 1y00A12 TYR 61 HD2 0.00 -0.01 -0.02 -0.04 7.15 7.08 1y00A12 TYR 61 HE2 0.00 0.00 -0.00 -0.04 6.85 6.81