============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 2 0.900 34.605 9.414 -8.709 -99.200 -91.000 HIS 3 0.900 35.241 10.896 -1.615 -99.200 -91.000 HIS 4 0.900 27.248 7.918 -3.846 -99.200 -91.000 HIS 5 0.900 29.441 14.171 2.242 -99.200 -91.000 HIS 6 0.900 21.732 11.827 2.499 -99.200 -91.000 HIS 7 0.900 28.625 6.290 2.902 -99.200 -91.000 TYR 50 0.840 5.109 -12.572 -4.063 -99.200 -91.000 HIS 55 0.900 13.224 -5.005 -9.320 -99.200 -91.000 PHE 57 1.000 1.337 -2.662 -9.560 -99.200 -91.000 PHE 76 1.000 7.123 3.155 3.299 -99.200 -91.000 TYR 94 0.840 16.730 1.395 0.578 -99.200 -91.000 PHE 95 1.000 11.934 -1.621 -5.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y4oA14 GLY 1 HA2 -0.07 0.01 0.16 -0.51 4.01 3.59 1y4oA14 GLY 1 HA3 -0.17 0.01 0.18 -0.51 4.01 3.52 1y4oA14 HIS 2 H -0.09 0.27 0.10 -0.55 8.41 8.15 1y4oA14 HIS 2 HA -0.12 0.14 0.55 -0.75 4.63 4.45 1y4oA14 HIS 2 HB2 -0.26 -0.00 0.06 -0.04 3.26 3.02 1y4oA14 HIS 2 HB3 -0.15 -0.02 0.11 -0.04 3.20 3.10 1y4oA14 HIS 2 HD2 -0.03 -0.00 -0.01 -0.04 6.97 6.88 1y4oA14 HIS 2 HE1 -0.02 -0.00 -0.01 -0.04 7.75 7.67 1y4oA14 HIS 3 H -0.02 0.08 -0.23 -0.55 8.41 7.70 1y4oA14 HIS 3 HA 0.01 0.13 0.78 -0.75 4.63 4.79 1y4oA14 HIS 3 HB2 -0.09 -0.00 0.06 -0.04 3.26 3.18 1y4oA14 HIS 3 HB3 -0.16 0.03 -0.09 -0.04 3.20 2.94 1y4oA14 HIS 3 HD2 0.02 0.02 -0.03 -0.04 6.97 6.93 1y4oA14 HIS 3 HE1 0.03 0.02 -0.02 -0.04 7.75 7.74 1y4oA14 HIS 4 H 0.09 0.20 0.11 -0.55 8.41 8.27 1y4oA14 HIS 4 HA -0.05 0.14 0.82 -0.75 4.63 4.79 1y4oA14 HIS 4 HB2 -0.30 -0.04 0.10 -0.04 3.26 2.98 1y4oA14 HIS 4 HB3 -0.14 0.08 0.00 -0.04 3.20 3.10 1y4oA14 HIS 4 HD2 -0.03 0.11 -0.01 -0.04 6.97 6.99 1y4oA14 HIS 4 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 1y4oA14 HIS 5 H 0.11 0.20 0.10 -0.55 8.41 8.27 1y4oA14 HIS 5 HA 0.02 0.17 0.62 -0.75 4.63 4.68 1y4oA14 HIS 5 HB2 -0.01 -0.01 0.09 -0.04 3.26 3.30 1y4oA14 HIS 5 HB3 -0.07 0.01 0.02 -0.04 3.20 3.12 1y4oA14 HIS 5 HD2 0.01 0.05 -0.00 -0.04 6.97 6.98 1y4oA14 HIS 5 HE1 -0.02 0.00 -0.04 -0.04 7.75 7.65 1y4oA14 HIS 6 H 0.20 0.06 -0.06 -0.55 8.41 8.07 1y4oA14 HIS 6 HA 0.08 0.16 0.80 -0.75 4.63 4.91 1y4oA14 HIS 6 HB2 0.05 -0.01 0.14 -0.04 3.26 3.40 1y4oA14 HIS 6 HB3 0.05 -0.02 -0.06 -0.04 3.20 3.13 1y4oA14 HIS 6 HD2 0.06 -0.03 0.01 -0.04 6.97 6.97 1y4oA14 HIS 6 HE1 0.03 0.03 -0.03 -0.04 7.75 7.74 1y4oA14 HIS 7 H 0.18 0.31 0.06 -0.55 8.41 8.42 1y4oA14 HIS 7 HA 0.04 0.22 1.05 -0.75 4.63 5.19 1y4oA14 HIS 7 HB2 0.02 0.03 0.21 -0.04 3.26 3.48 1y4oA14 HIS 7 HB3 0.01 -0.10 0.09 -0.04 3.20 3.16 1y4oA14 HIS 7 HD2 0.03 0.10 -0.02 -0.04 6.97 7.03 1y4oA14 HIS 7 HE1 0.05 -0.03 0.04 -0.04 7.75 7.76 1y4oA14 LEU 8 H 0.04 0.39 0.05 -0.55 8.37 8.31 1y4oA14 LEU 8 HA 0.09 0.10 0.30 -0.75 4.35 4.08 1y4oA14 LEU 8 HB2 0.06 0.05 0.04 -0.04 1.64 1.76 1y4oA14 LEU 8 HB3 0.20 0.02 0.08 -0.04 1.64 1.90 1y4oA14 LEU 8 HG 0.11 0.01 0.01 -0.04 1.64 1.72 1y4oA14 LEU 8 HD13 0.11 -0.01 -0.13 -0.04 0.93 0.86 1y4oA14 LEU 8 HD23 0.03 0.04 0.01 -0.04 0.89 0.92 1y4oA14 GLU 9 H 0.05 0.10 -0.49 -0.55 8.60 7.71 1y4oA14 GLU 9 HA -0.07 0.12 0.39 -0.75 4.29 3.98 1y4oA14 GLU 9 HB2 0.02 0.03 0.02 -0.04 2.09 2.12 1y4oA14 GLU 9 HB3 -0.01 0.09 0.05 -0.04 1.99 2.08 1y4oA14 GLU 9 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1y4oA14 GLU 9 HG3 0.04 -0.15 0.05 -0.04 2.34 2.24 1y4oA14 ALA 10 H 0.04 0.33 -0.24 -0.55 8.40 7.99 1y4oA14 ALA 10 HA -0.01 0.12 0.47 -0.75 4.34 4.15 1y4oA14 ALA 10 HB3 0.03 0.06 0.10 -0.04 1.41 1.55 1y4oA14 GLU 11 H 0.01 0.13 -0.36 -0.55 8.60 7.83 1y4oA14 GLU 11 HA 0.02 0.12 0.54 -0.75 4.29 4.22 1y4oA14 GLU 11 HB2 0.09 0.01 0.03 -0.04 2.09 2.17 1y4oA14 GLU 11 HB3 0.05 0.07 0.10 -0.04 1.99 2.17 1y4oA14 GLU 11 HG2 0.16 0.01 -0.10 -0.04 2.34 2.37 1y4oA14 GLU 11 HG3 0.09 0.01 0.03 -0.04 2.34 2.43 1y4oA14 VAL 12 H -0.19 0.53 -0.16 -0.55 8.24 7.87 1y4oA14 VAL 12 HA -0.39 0.05 0.48 -0.75 4.13 3.51 1y4oA14 VAL 12 HB -0.20 0.14 0.13 -0.04 2.12 2.15 1y4oA14 VAL 12 HG13 -0.18 -0.01 -0.11 -0.04 0.97 0.63 1y4oA14 VAL 12 HG23 -0.81 0.10 0.00 -0.04 0.95 0.20 1y4oA14 GLU 13 H -0.08 0.37 -0.28 -0.55 8.60 8.06 1y4oA14 GLU 13 HA -0.04 0.04 0.36 -0.75 4.29 3.90 1y4oA14 GLU 13 HB2 -0.02 0.16 0.14 -0.04 2.09 2.33 1y4oA14 GLU 13 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.94 1y4oA14 GLU 13 HG2 -0.03 -0.03 0.04 -0.04 2.34 2.28 1y4oA14 GLU 13 HG3 -0.04 0.34 0.18 -0.04 2.34 2.77 1y4oA14 GLU 14 H -0.02 0.39 -0.31 -0.55 8.60 8.11 1y4oA14 GLU 14 HA 0.01 0.03 0.37 -0.75 4.29 3.95 1y4oA14 GLU 14 HB2 0.02 0.07 0.15 -0.04 2.09 2.29 1y4oA14 GLU 14 HB3 0.02 0.16 0.20 -0.04 1.99 2.33 1y4oA14 GLU 14 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.31 1y4oA14 GLU 14 HG3 0.04 0.00 -0.23 -0.04 2.34 2.12 1y4oA14 THR 15 H -0.00 0.53 -0.22 -0.55 8.28 8.03 1y4oA14 THR 15 HA 0.06 0.09 0.49 -0.75 4.39 4.27 1y4oA14 THR 15 HB 0.10 -0.04 0.00 -0.04 4.32 4.35 1y4oA14 THR 15 HG23 0.12 0.01 -0.02 -0.04 1.22 1.28 1y4oA14 LEU 16 H -0.01 0.64 -0.16 -0.55 8.37 8.29 1y4oA14 LEU 16 HA 0.02 -0.01 0.32 -0.75 4.35 3.93 1y4oA14 LEU 16 HB2 -0.03 0.07 0.06 -0.04 1.64 1.70 1y4oA14 LEU 16 HB3 -0.01 0.07 0.11 -0.04 1.64 1.76 1y4oA14 LEU 16 HG -0.01 -0.01 -0.08 -0.04 1.64 1.50 1y4oA14 LEU 16 HD13 0.00 -0.01 -0.19 -0.04 0.93 0.69 1y4oA14 LEU 16 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1y4oA14 LYS 17 H 0.01 0.58 -0.27 -0.55 8.42 8.19 1y4oA14 LYS 17 HA 0.01 0.01 0.34 -0.75 4.32 3.93 1y4oA14 LYS 17 HB2 0.00 0.14 0.14 -0.04 1.87 2.12 1y4oA14 LYS 17 HB3 0.01 0.22 0.16 -0.04 1.79 2.14 1y4oA14 LYS 17 HG2 0.01 -0.01 -0.20 -0.04 1.46 1.23 1y4oA14 LYS 17 HG3 0.01 -0.04 0.01 -0.04 1.46 1.39 1y4oA14 LYS 17 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1y4oA14 LYS 17 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1y4oA14 LYS 17 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.90 1y4oA14 LYS 17 HE3 0.01 0.09 0.10 -0.04 2.99 3.14 1y4oA14 ARG 18 H 0.03 0.40 -0.23 -0.55 8.46 8.10 1y4oA14 ARG 18 HA 0.02 0.05 0.46 -0.75 4.34 4.11 1y4oA14 ARG 18 HB2 0.03 -0.04 0.05 -0.04 1.90 1.90 1y4oA14 ARG 18 HB3 0.03 0.02 0.09 -0.04 1.80 1.89 1y4oA14 ARG 18 HG2 0.05 0.13 0.23 -0.04 1.67 2.04 1y4oA14 ARG 18 HG3 0.06 -0.01 -0.11 -0.04 1.67 1.57 1y4oA14 ARG 18 HD2 0.09 -0.05 -0.03 -0.04 3.22 3.20 1y4oA14 ARG 18 HD3 0.06 -0.04 -0.04 -0.04 3.22 3.16 1y4oA14 LEU 19 H 0.03 0.45 -0.34 -0.55 8.37 7.97 1y4oA14 LEU 19 HA 0.04 0.03 0.50 -0.75 4.35 4.17 1y4oA14 LEU 19 HB2 0.03 0.14 0.09 -0.04 1.64 1.86 1y4oA14 LEU 19 HB3 0.03 -0.08 0.00 -0.04 1.64 1.55 1y4oA14 LEU 19 HG 0.06 0.49 -0.03 -0.04 1.64 2.12 1y4oA14 LEU 19 HD13 0.06 -0.04 -0.13 -0.04 0.93 0.77 1y4oA14 LEU 19 HD23 0.09 -0.03 -0.11 -0.04 0.89 0.79 1y4oA14 GLN 20 H 0.02 0.46 -0.22 -0.55 8.47 8.18 1y4oA14 GLN 20 HA 0.01 0.10 0.63 -0.75 4.36 4.34 1y4oA14 GLN 20 HB2 0.01 0.12 0.11 -0.04 2.15 2.35 1y4oA14 GLN 20 HB3 0.01 -0.06 0.05 -0.04 2.02 1.97 1y4oA14 GLN 20 HG2 0.01 -0.05 -0.03 -0.04 2.40 2.29 1y4oA14 GLN 20 HG3 0.01 0.14 -0.01 -0.04 2.39 2.49 1y4oA14 GLN 20 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 1y4oA14 GLN 20 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.59 1y4oA14 SER 21 H 0.01 0.21 -0.40 -0.55 8.46 7.73 1y4oA14 SER 21 HA 0.01 0.02 0.41 -0.75 4.49 4.17 1y4oA14 SER 21 HB2 0.01 0.11 0.11 -0.04 3.95 4.14 1y4oA14 SER 21 HB3 0.01 -0.09 0.10 -0.04 3.93 3.91 1y4oA14 GLN 22 H 0.01 0.25 -0.72 -0.55 8.47 7.46 1y4oA14 GLN 22 HA 0.01 0.09 0.97 -0.75 4.36 4.67 1y4oA14 GLN 22 HB2 0.01 -0.05 0.02 -0.04 2.15 2.09 1y4oA14 GLN 22 HB3 0.01 -0.01 -0.02 -0.04 2.02 1.96 1y4oA14 GLN 22 HG2 0.02 0.22 0.19 -0.04 2.40 2.79 1y4oA14 GLN 22 HG3 0.01 -0.08 0.01 -0.04 2.39 2.29 1y4oA14 GLN 22 HE21 0.03 0.36 -0.13 -0.04 6.97 7.19 1y4oA14 GLN 22 HE22 0.05 -0.09 -0.12 -0.04 7.69 7.49 1y4oA14 LYS 23 H 0.00 0.12 0.11 -0.55 8.42 8.10 1y4oA14 LYS 23 HA 0.00 0.26 1.07 -0.75 4.32 4.90 1y4oA14 LYS 23 HB2 0.00 0.00 0.06 -0.04 1.87 1.90 1y4oA14 LYS 23 HB3 0.00 -0.12 0.16 -0.04 1.79 1.79 1y4oA14 LYS 23 HG2 0.00 0.09 -0.05 -0.04 1.46 1.46 1y4oA14 LYS 23 HG3 0.00 0.07 -0.24 -0.04 1.46 1.26 1y4oA14 LYS 23 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1y4oA14 LYS 23 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1y4oA14 LYS 23 HE2 0.00 0.04 -0.02 -0.04 2.99 2.98 1y4oA14 LYS 23 HE3 0.00 0.06 -0.04 -0.04 2.99 2.97 1y4oA14 GLY 24 H 0.00 0.24 0.19 -0.55 8.43 8.32 1y4oA14 GLY 24 HA2 -0.00 0.04 0.35 -0.51 4.01 3.89 1y4oA14 GLY 24 HA3 -0.00 0.18 0.85 -0.51 4.01 4.53 1y4oA14 VAL 25 H -0.00 0.00 -0.06 -0.55 8.24 7.63 1y4oA14 VAL 25 HA -0.01 0.02 0.61 -0.75 4.13 4.00 1y4oA14 VAL 25 HB -0.00 -0.01 0.00 -0.04 2.12 2.07 1y4oA14 VAL 25 HG13 0.01 0.03 -0.14 -0.04 0.97 0.83 1y4oA14 VAL 25 HG23 0.00 -0.01 0.00 -0.04 0.95 0.90 1y4oA14 GLN 26 H -0.02 0.79 0.54 -0.55 8.47 9.24 1y4oA14 GLN 26 HA -0.01 0.18 0.94 -0.75 4.36 4.71 1y4oA14 GLN 26 HB2 -0.03 0.00 -0.02 -0.04 2.15 2.06 1y4oA14 GLN 26 HB3 -0.02 -0.05 0.03 -0.04 2.02 1.94 1y4oA14 GLN 26 HG2 -0.01 0.03 -0.08 -0.04 2.40 2.30 1y4oA14 GLN 26 HG3 -0.01 -0.02 -0.25 -0.04 2.39 2.07 1y4oA14 GLN 26 HE21 -0.02 0.01 -0.55 -0.04 6.97 6.37 1y4oA14 GLN 26 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 1y4oA14 GLY 27 H -0.03 0.49 0.39 -0.55 8.43 8.73 1y4oA14 GLY 27 HA2 -0.02 0.29 0.63 -0.51 4.01 4.40 1y4oA14 GLY 27 HA3 -0.04 -0.04 0.18 -0.51 4.01 3.60 1y4oA14 ILE 28 H -0.01 0.08 0.08 -0.55 8.25 7.85 1y4oA14 ILE 28 HA -0.00 0.27 1.07 -0.75 4.18 4.76 1y4oA14 ILE 28 HB 0.01 -0.11 0.01 -0.04 1.89 1.76 1y4oA14 ILE 28 HG12 0.01 0.09 -0.12 -0.04 1.49 1.43 1y4oA14 ILE 28 HG13 0.00 -0.07 -0.29 -0.04 1.21 0.81 1y4oA14 ILE 28 HG23 0.02 0.02 -0.16 -0.04 0.93 0.77 1y4oA14 ILE 28 HD13 0.01 0.03 -0.16 -0.04 0.88 0.72 1y4oA14 ILE 29 H 0.01 1.05 0.29 -0.55 8.25 9.05 1y4oA14 ILE 29 HA 0.01 0.14 0.99 -0.75 4.18 4.57 1y4oA14 ILE 29 HB -0.01 0.00 0.15 -0.04 1.89 1.99 1y4oA14 ILE 29 HG12 -0.01 0.02 -0.05 -0.04 1.49 1.42 1y4oA14 ILE 29 HG13 -0.04 -0.09 -0.48 -0.04 1.21 0.56 1y4oA14 ILE 29 HG23 0.00 0.00 -0.06 -0.04 0.93 0.83 1y4oA14 ILE 29 HD13 -0.04 -0.00 -0.10 -0.04 0.88 0.70 1y4oA14 VAL 30 H 0.03 0.49 0.19 -0.55 8.24 8.41 1y4oA14 VAL 30 HA 0.11 0.40 1.38 -0.75 4.13 5.27 1y4oA14 VAL 30 HB 0.06 -0.03 0.06 -0.04 2.12 2.17 1y4oA14 VAL 30 HG13 0.02 -0.05 0.07 -0.04 0.97 0.97 1y4oA14 VAL 30 HG23 0.07 0.04 -0.04 -0.04 0.95 0.98 1y4oA14 VAL 31 H 0.18 0.43 0.28 -0.55 8.24 8.58 1y4oA14 VAL 31 HA 0.10 0.12 1.09 -0.75 4.13 4.69 1y4oA14 VAL 31 HB 0.13 0.13 -0.27 -0.04 2.12 2.08 1y4oA14 VAL 31 HG13 0.04 -0.05 -0.23 -0.04 0.97 0.69 1y4oA14 VAL 31 HG23 0.07 0.01 -0.11 -0.04 0.95 0.87 1y4oA14 ASN 32 H 0.13 0.77 0.16 -0.55 8.53 9.04 1y4oA14 ASN 32 HA 0.22 0.15 0.93 -0.75 4.76 5.30 1y4oA14 ASN 32 HB2 0.09 -0.13 0.11 -0.04 2.88 2.91 1y4oA14 ASN 32 HB3 0.09 0.00 0.27 -0.04 2.79 3.11 1y4oA14 ASN 32 HD21 0.04 -0.01 -0.00 -0.04 7.03 7.01 1y4oA14 ASN 32 HD22 0.09 0.07 0.06 -0.04 7.74 7.92 1y4oA14 THR 33 H 0.14 0.75 0.22 -0.55 8.28 8.84 1y4oA14 THR 33 HA 0.35 0.12 0.35 -0.75 4.39 4.45 1y4oA14 THR 33 HB 0.04 0.04 0.01 -0.04 4.32 4.38 1y4oA14 THR 33 HG23 0.04 0.01 -0.19 -0.04 1.22 1.04 1y4oA14 GLU 34 H 0.05 0.05 -0.24 -0.55 8.60 7.92 1y4oA14 GLU 34 HA -0.04 0.12 0.37 -0.75 4.29 3.99 1y4oA14 GLU 34 HB2 0.03 -0.09 0.02 -0.04 2.09 2.01 1y4oA14 GLU 34 HB3 0.01 0.05 0.07 -0.04 1.99 2.08 1y4oA14 GLU 34 HG2 0.00 0.06 0.04 -0.04 2.34 2.40 1y4oA14 GLU 34 HG3 0.02 -0.05 0.08 -0.04 2.34 2.35 1y4oA14 GLY 35 H 0.09 0.40 -0.78 -0.55 8.43 7.59 1y4oA14 GLY 35 HA2 0.28 0.07 0.19 -0.51 4.01 4.05 1y4oA14 GLY 35 HA3 0.10 0.19 0.72 -0.51 4.01 4.51 1y4oA14 ILE 36 H 0.05 0.02 -0.54 -0.55 8.25 7.24 1y4oA14 ILE 36 HA 0.04 0.12 0.31 -0.75 4.18 3.90 1y4oA14 ILE 36 HB 0.05 -0.14 0.09 -0.04 1.89 1.84 1y4oA14 ILE 36 HG12 0.02 0.07 -0.01 -0.04 1.49 1.53 1y4oA14 ILE 36 HG13 0.03 -0.01 -0.07 -0.04 1.21 1.11 1y4oA14 ILE 36 HG23 0.03 0.02 -0.18 -0.04 0.93 0.76 1y4oA14 ILE 36 HD13 0.02 -0.00 -0.00 -0.04 0.88 0.85 1y4oA14 PRO 37 HA 0.05 0.09 0.68 -0.51 4.44 4.76 1y4oA14 PRO 37 HB2 0.02 -0.00 0.02 -0.04 2.28 2.28 1y4oA14 PRO 37 HB3 0.03 0.01 0.05 -0.04 2.02 2.06 1y4oA14 PRO 37 HG2 0.02 -0.01 0.07 -0.04 2.03 2.07 1y4oA14 PRO 37 HG3 0.03 0.08 0.08 -0.04 2.03 2.18 1y4oA14 PRO 37 HD2 0.03 0.06 0.20 -0.04 3.68 3.93 1y4oA14 PRO 37 HD3 0.04 0.21 0.21 -0.04 3.65 4.07 1y4oA14 ILE 38 H 0.05 0.68 0.54 -0.55 8.25 8.97 1y4oA14 ILE 38 HA 0.01 0.07 0.57 -0.75 4.18 4.08 1y4oA14 ILE 38 HB 0.01 0.02 0.09 -0.04 1.89 1.96 1y4oA14 ILE 38 HG12 0.02 -0.01 -0.03 -0.04 1.49 1.43 1y4oA14 ILE 38 HG13 0.06 0.03 -0.01 -0.04 1.21 1.25 1y4oA14 ILE 38 HG23 -0.03 -0.02 -0.04 -0.04 0.93 0.81 1y4oA14 ILE 38 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 1y4oA14 LYS 39 H 0.02 0.41 0.27 -0.55 8.42 8.57 1y4oA14 LYS 39 HA 0.01 0.14 0.37 -0.75 4.32 4.08 1y4oA14 LYS 39 HB2 -0.00 0.16 -0.08 -0.04 1.87 1.90 1y4oA14 LYS 39 HB3 0.00 -0.07 -0.08 -0.04 1.79 1.60 1y4oA14 LYS 39 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 1y4oA14 LYS 39 HG3 0.00 0.04 0.17 -0.04 1.46 1.63 1y4oA14 LYS 39 HD2 -0.00 0.02 0.00 -0.04 1.69 1.66 1y4oA14 LYS 39 HD3 -0.00 -0.03 -0.06 -0.04 1.68 1.55 1y4oA14 LYS 39 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1y4oA14 LYS 39 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 1y4oA14 SER 40 H 0.01 0.38 0.25 -0.55 8.46 8.54 1y4oA14 SER 40 HA 0.01 0.21 0.78 -0.75 4.49 4.74 1y4oA14 SER 40 HB2 0.01 0.07 -0.17 -0.04 3.95 3.82 1y4oA14 SER 40 HB3 0.01 0.03 0.00 -0.04 3.93 3.93 1y4oA14 THR 41 H 0.00 0.68 0.46 -0.55 8.28 8.88 1y4oA14 THR 41 HA 0.00 0.22 0.73 -0.75 4.39 4.58 1y4oA14 THR 41 HB -0.00 -0.31 0.18 -0.04 4.32 4.14 1y4oA14 THR 41 HG23 -0.00 0.05 0.11 -0.04 1.22 1.34 1y4oA14 MET 42 H 0.00 0.14 0.22 -0.55 8.47 8.28 1y4oA14 MET 42 HA -0.00 0.25 0.95 -0.75 4.52 4.96 1y4oA14 MET 42 HB2 -0.02 -0.05 -0.11 -0.04 2.15 1.92 1y4oA14 MET 42 HB3 -0.00 0.02 0.01 -0.04 2.03 2.02 1y4oA14 MET 42 HG2 -0.01 -0.01 -0.16 -0.04 2.63 2.41 1y4oA14 MET 42 HG3 0.02 0.21 -0.12 -0.04 2.56 2.63 1y4oA14 MET 42 HE3 -0.07 -0.01 -0.10 -0.04 2.10 1.88 1y4oA14 ASP 43 H 0.01 0.15 0.15 -0.55 8.40 8.17 1y4oA14 ASP 43 HA 0.01 0.18 0.68 -0.75 4.63 4.75 1y4oA14 ASP 43 HB2 0.02 -0.04 0.13 -0.04 2.71 2.77 1y4oA14 ASP 43 HB3 0.01 0.01 0.09 -0.04 2.70 2.77 1y4oA14 ASN 44 H 0.01 0.19 0.18 -0.55 8.53 8.36 1y4oA14 ASN 44 HA 0.02 0.07 0.25 -0.75 4.76 4.34 1y4oA14 ASN 44 HB2 0.01 0.02 0.15 -0.04 2.88 3.02 1y4oA14 ASN 44 HB3 0.01 0.03 0.01 -0.04 2.79 2.80 1y4oA14 ASN 44 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 1y4oA14 ASN 44 HD22 0.01 0.05 0.02 -0.04 7.74 7.79 1y4oA14 PRO 45 HA 0.01 0.10 0.38 -0.51 4.44 4.42 1y4oA14 PRO 45 HB2 0.01 0.07 -0.03 -0.04 2.28 2.29 1y4oA14 PRO 45 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 1y4oA14 PRO 45 HG2 0.02 -0.03 -0.02 -0.04 2.03 1.95 1y4oA14 PRO 45 HG3 0.01 0.11 0.03 -0.04 2.03 2.14 1y4oA14 PRO 45 HD2 0.01 -0.06 -0.09 -0.04 3.68 3.51 1y4oA14 PRO 45 HD3 0.01 0.18 0.10 -0.04 3.65 3.89 1y4oA14 THR 46 H 0.04 0.21 -0.20 -0.55 8.28 7.77 1y4oA14 THR 46 HA 0.09 0.08 0.39 -0.75 4.39 4.19 1y4oA14 THR 46 HB 0.06 0.09 0.09 -0.04 4.32 4.52 1y4oA14 THR 46 HG23 0.22 0.00 -0.05 -0.04 1.22 1.36 1y4oA14 THR 47 H 0.05 0.45 -0.21 -0.55 8.28 8.02 1y4oA14 THR 47 HA 0.07 -0.02 0.36 -0.75 4.39 4.05 1y4oA14 THR 47 HB 0.02 0.17 0.09 -0.04 4.32 4.56 1y4oA14 THR 47 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.12 1y4oA14 THR 48 H 0.03 0.59 -0.16 -0.55 8.28 8.19 1y4oA14 THR 48 HA 0.00 0.02 0.31 -0.75 4.39 3.97 1y4oA14 THR 48 HB -0.00 0.15 0.12 -0.04 4.32 4.54 1y4oA14 THR 48 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.12 1y4oA14 GLN 49 H 0.00 0.33 -0.35 -0.55 8.47 7.90 1y4oA14 GLN 49 HA -0.10 0.05 0.44 -0.75 4.36 3.99 1y4oA14 GLN 49 HB2 -0.18 0.12 0.21 -0.04 2.15 2.26 1y4oA14 GLN 49 HB3 -0.33 -0.04 0.02 -0.04 2.02 1.63 1y4oA14 GLN 49 HG2 -0.09 -0.03 0.03 -0.04 2.40 2.27 1y4oA14 GLN 49 HG3 -0.04 0.30 0.12 -0.04 2.39 2.73 1y4oA14 GLN 49 HE21 -0.05 0.01 -0.03 -0.04 6.97 6.86 1y4oA14 GLN 49 HE22 -0.03 -0.02 -0.04 -0.04 7.69 7.56 1y4oA14 TYR 50 H 0.10 0.49 -0.02 -0.55 8.29 8.31 1y4oA14 TYR 50 HA -0.06 0.05 0.38 -0.75 4.56 4.18 1y4oA14 TYR 50 HB2 -0.05 0.05 0.12 -0.04 3.06 3.14 1y4oA14 TYR 50 HB3 -0.06 -0.02 -0.03 -0.04 2.98 2.83 1y4oA14 TYR 50 HD2 -0.03 0.18 0.01 -0.04 7.15 7.27 1y4oA14 TYR 50 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.73 1y4oA14 ALA 51 H 0.02 0.69 0.06 -0.55 8.40 8.63 1y4oA14 ALA 51 HA -0.27 -0.02 0.18 -0.75 4.34 3.49 1y4oA14 ALA 51 HB3 -0.11 0.01 0.03 -0.04 1.41 1.30 1y4oA14 ASN 52 H -0.08 0.29 -0.46 -0.55 8.53 7.73 1y4oA14 ASN 52 HA 0.01 0.06 0.40 -0.75 4.76 4.47 1y4oA14 ASN 52 HB2 -0.02 0.16 0.16 -0.04 2.88 3.13 1y4oA14 ASN 52 HB3 -0.05 0.07 0.15 -0.04 2.79 2.92 1y4oA14 ASN 52 HD21 -0.02 0.06 0.01 -0.04 7.03 7.03 1y4oA14 ASN 52 HD22 -0.00 -0.04 -0.03 -0.04 7.74 7.63 1y4oA14 LEU 53 H -0.08 0.40 -0.09 -0.55 8.37 8.05 1y4oA14 LEU 53 HA -0.01 0.01 0.37 -0.75 4.35 3.97 1y4oA14 LEU 53 HB2 -0.08 0.05 0.16 -0.04 1.64 1.72 1y4oA14 LEU 53 HB3 -0.08 0.13 0.22 -0.04 1.64 1.87 1y4oA14 LEU 53 HG -0.03 -0.05 -0.18 -0.04 1.64 1.34 1y4oA14 LEU 53 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.88 1y4oA14 LEU 53 HD23 -0.14 -0.00 -0.02 -0.04 0.89 0.68 1y4oA14 MET 54 H -0.11 0.79 -0.14 -0.55 8.47 8.46 1y4oA14 MET 54 HA 0.06 -0.03 0.41 -0.75 4.52 4.20 1y4oA14 MET 54 HB2 -0.31 0.12 0.00 -0.04 2.15 1.92 1y4oA14 MET 54 HB3 -0.36 -0.02 -0.12 -0.04 2.03 1.49 1y4oA14 MET 54 HG2 -0.05 -0.03 -0.12 -0.04 2.63 2.39 1y4oA14 MET 54 HG3 0.05 -0.03 -0.04 -0.04 2.56 2.49 1y4oA14 MET 54 HE3 0.07 -0.04 -0.19 -0.04 2.10 1.90 1y4oA14 HIS 55 H -0.35 0.48 -0.29 -0.55 8.41 7.71 1y4oA14 HIS 55 HA -0.12 -0.00 0.34 -0.75 4.63 4.10 1y4oA14 HIS 55 HB2 -0.05 0.15 0.16 -0.04 3.26 3.48 1y4oA14 HIS 55 HB3 -0.02 -0.04 0.03 -0.04 3.20 3.13 1y4oA14 HIS 55 HD2 -0.05 -0.07 0.02 -0.04 6.97 6.82 1y4oA14 HIS 55 HE1 -0.10 0.06 -0.10 -0.04 7.75 7.56 1y4oA14 ASN 56 H 0.07 0.38 -0.25 -0.55 8.53 8.18 1y4oA14 ASN 56 HA 0.07 0.06 0.43 -0.75 4.76 4.57 1y4oA14 ASN 56 HB2 0.07 0.07 0.17 -0.04 2.88 3.16 1y4oA14 ASN 56 HB3 0.07 -0.04 0.03 -0.04 2.79 2.81 1y4oA14 ASN 56 HD21 0.03 -0.03 -0.02 -0.04 7.03 6.96 1y4oA14 ASN 56 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.68 1y4oA14 PHE 57 H 0.18 0.81 0.08 -0.55 8.34 8.85 1y4oA14 PHE 57 HA 0.02 0.03 0.41 -0.75 4.62 4.32 1y4oA14 PHE 57 HB2 0.00 0.01 0.08 -0.04 3.15 3.20 1y4oA14 PHE 57 HB3 0.01 0.04 0.07 -0.04 3.06 3.14 1y4oA14 PHE 57 HD2 0.02 0.01 -0.04 -0.04 7.28 7.23 1y4oA14 PHE 57 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 1y4oA14 PHE 57 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 1y4oA14 ILE 58 H 0.10 0.69 -0.13 -0.55 8.25 8.36 1y4oA14 ILE 58 HA -0.14 -0.01 0.47 -0.75 4.18 3.75 1y4oA14 ILE 58 HB 0.17 0.37 0.12 -0.04 1.89 2.50 1y4oA14 ILE 58 HG12 0.38 -0.04 -0.11 -0.04 1.49 1.68 1y4oA14 ILE 58 HG13 0.10 -0.05 -0.05 -0.04 1.21 1.17 1y4oA14 ILE 58 HG23 0.26 -0.01 -0.18 -0.04 0.93 0.96 1y4oA14 ILE 58 HD13 0.15 -0.03 -0.03 -0.04 0.88 0.94 1y4oA14 LEU 59 H 0.06 0.47 -0.25 -0.55 8.37 8.10 1y4oA14 LEU 59 HA 0.01 0.00 0.40 -0.75 4.35 4.01 1y4oA14 LEU 59 HB2 0.06 0.14 0.19 -0.04 1.64 2.00 1y4oA14 LEU 59 HB3 0.04 0.12 0.21 -0.04 1.64 1.96 1y4oA14 LEU 59 HG 0.01 -0.05 0.05 -0.04 1.64 1.62 1y4oA14 LEU 59 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1y4oA14 LEU 59 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.66 1y4oA14 LYS 60 H -0.03 0.49 -0.24 -0.55 8.42 8.09 1y4oA14 LYS 60 HA -0.03 0.02 0.41 -0.75 4.32 3.97 1y4oA14 LYS 60 HB2 0.03 0.05 0.14 -0.04 1.87 2.04 1y4oA14 LYS 60 HB3 -0.07 0.15 0.25 -0.04 1.79 2.08 1y4oA14 LYS 60 HG2 -0.03 -0.02 -0.16 -0.04 1.46 1.21 1y4oA14 LYS 60 HG3 0.02 -0.04 0.02 -0.04 1.46 1.43 1y4oA14 LYS 60 HD2 0.12 -0.00 -0.02 -0.04 1.69 1.74 1y4oA14 LYS 60 HD3 0.32 -0.01 0.01 -0.04 1.68 1.96 1y4oA14 LYS 60 HE2 0.20 -0.01 -0.03 -0.04 2.99 3.12 1y4oA14 LYS 60 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.01 1y4oA14 ALA 61 H -0.31 0.73 -0.06 -0.55 8.40 8.21 1y4oA14 ALA 61 HA -0.23 -0.01 0.37 -0.75 4.34 3.71 1y4oA14 ALA 61 HB3 -0.49 0.02 0.09 -0.04 1.41 0.99 1y4oA14 ARG 62 H -0.09 0.56 -0.33 -0.55 8.46 8.05 1y4oA14 ARG 62 HA -0.05 -0.07 0.46 -0.75 4.34 3.92 1y4oA14 ARG 62 HB2 -0.03 0.15 0.14 -0.04 1.90 2.11 1y4oA14 ARG 62 HB3 -0.04 -0.08 0.08 -0.04 1.80 1.73 1y4oA14 ARG 62 HG2 -0.03 0.34 0.18 -0.04 1.67 2.12 1y4oA14 ARG 62 HG3 -0.02 -0.05 0.05 -0.04 1.67 1.60 1y4oA14 ARG 62 HD2 -0.05 -0.13 0.07 -0.04 3.22 3.07 1y4oA14 ARG 62 HD3 -0.03 -0.00 -0.04 -0.04 3.22 3.11 1y4oA14 SER 63 H -0.05 0.41 -0.30 -0.55 8.46 7.98 1y4oA14 SER 63 HA -0.02 0.03 0.24 -0.75 4.49 3.98 1y4oA14 SER 63 HB2 -0.02 0.02 0.13 -0.04 3.95 4.04 1y4oA14 SER 63 HB3 -0.03 0.19 0.15 -0.04 3.93 4.20 1y4oA14 THR 64 H -0.05 0.28 -0.26 -0.55 8.28 7.70 1y4oA14 THR 64 HA -0.01 0.07 0.41 -0.75 4.39 4.10 1y4oA14 THR 64 HB -0.05 0.08 0.12 -0.04 4.32 4.43 1y4oA14 THR 64 HG23 -0.00 -0.01 -0.00 -0.04 1.22 1.16 1y4oA14 VAL 65 H -0.04 0.45 -0.21 -0.55 8.24 7.89 1y4oA14 VAL 65 HA -0.01 0.06 0.50 -0.75 4.13 3.93 1y4oA14 VAL 65 HB -0.03 0.04 0.16 -0.04 2.12 2.25 1y4oA14 VAL 65 HG13 -0.01 0.02 -0.29 -0.04 0.97 0.64 1y4oA14 VAL 65 HG23 -0.03 0.04 -0.01 -0.04 0.95 0.91 1y4oA14 ARG 66 H -0.02 0.77 0.12 -0.55 8.46 8.77 1y4oA14 ARG 66 HA -0.01 0.15 0.38 -0.75 4.34 4.10 1y4oA14 ARG 66 HB2 -0.02 0.03 0.03 -0.04 1.90 1.90 1y4oA14 ARG 66 HB3 -0.02 -0.06 0.02 -0.04 1.80 1.70 1y4oA14 ARG 66 HG2 -0.02 0.01 0.08 -0.04 1.67 1.70 1y4oA14 ARG 66 HG3 -0.03 0.09 0.19 -0.04 1.67 1.88 1y4oA14 ARG 66 HD2 -0.02 -0.01 -0.13 -0.04 3.22 3.01 1y4oA14 ARG 66 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.12 1y4oA14 GLU 67 H -0.01 0.29 -0.59 -0.55 8.60 7.73 1y4oA14 GLU 67 HA -0.01 -0.02 0.37 -0.75 4.29 3.88 1y4oA14 GLU 67 HB2 -0.01 0.13 0.15 -0.04 2.09 2.33 1y4oA14 GLU 67 HB3 -0.01 0.17 0.07 -0.04 1.99 2.18 1y4oA14 GLU 67 HG2 -0.00 -0.00 -0.13 -0.04 2.34 2.17 1y4oA14 GLU 67 HG3 -0.00 -0.05 0.06 -0.04 2.34 2.31 1y4oA14 ILE 68 H -0.01 0.35 -0.42 -0.55 8.25 7.62 1y4oA14 ILE 68 HA -0.00 -0.01 0.48 -0.75 4.18 3.90 1y4oA14 ILE 68 HB -0.00 0.12 0.23 -0.04 1.89 2.20 1y4oA14 ILE 68 HG12 0.00 -0.08 0.06 -0.04 1.49 1.43 1y4oA14 ILE 68 HG13 -0.00 0.16 0.16 -0.04 1.21 1.49 1y4oA14 ILE 68 HG23 -0.00 -0.04 -0.03 -0.04 0.93 0.81 1y4oA14 ILE 68 HD13 0.00 -0.03 0.06 -0.04 0.88 0.87 1y4oA14 ASP 69 H -0.01 0.32 0.03 -0.55 8.40 8.19 1y4oA14 ASP 69 HA -0.01 0.13 0.39 -0.75 4.63 4.39 1y4oA14 ASP 69 HB2 -0.00 0.34 0.13 -0.04 2.71 3.14 1y4oA14 ASP 69 HB3 -0.00 -0.16 -0.13 -0.04 2.70 2.37 1y4oA14 PRO 70 HA -0.01 0.15 0.43 -0.51 4.44 4.50 1y4oA14 PRO 70 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.22 1y4oA14 PRO 70 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 1y4oA14 PRO 70 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1y4oA14 PRO 70 HG3 -0.01 0.06 0.09 -0.04 2.03 2.12 1y4oA14 PRO 70 HD2 -0.01 0.08 0.19 -0.04 3.68 3.91 1y4oA14 PRO 70 HD3 -0.01 0.20 0.18 -0.04 3.65 3.99 1y4oA14 GLN 71 H -0.00 0.01 -0.95 -0.55 8.47 6.98 1y4oA14 GLN 71 HA -0.00 0.01 0.41 -0.75 4.36 4.02 1y4oA14 GLN 71 HB2 -0.00 0.08 -0.02 -0.04 2.15 2.16 1y4oA14 GLN 71 HB3 -0.00 -0.03 -0.01 -0.04 2.02 1.94 1y4oA14 GLN 71 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.35 1y4oA14 GLN 71 HG3 -0.00 -0.04 -0.04 -0.04 2.39 2.27 1y4oA14 GLN 71 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.91 1y4oA14 GLN 71 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 1y4oA14 ASN 72 H -0.00 0.44 -0.23 -0.55 8.53 8.19 1y4oA14 ASN 72 HA 0.00 0.13 0.75 -0.75 4.76 4.89 1y4oA14 ASN 72 HB2 0.01 -0.04 0.01 -0.04 2.88 2.82 1y4oA14 ASN 72 HB3 0.00 0.05 -0.21 -0.04 2.79 2.59 1y4oA14 ASN 72 HD21 0.00 0.02 0.00 -0.04 7.03 7.01 1y4oA14 ASN 72 HD22 0.00 -0.02 -0.07 -0.04 7.74 7.61 1y4oA14 ASP 73 H -0.00 0.30 0.19 -0.55 8.40 8.34 1y4oA14 ASP 73 HA -0.02 0.12 0.47 -0.75 4.63 4.45 1y4oA14 ASP 73 HB2 -0.02 0.12 -0.06 -0.04 2.71 2.70 1y4oA14 ASP 73 HB3 -0.03 -0.01 -0.10 -0.04 2.70 2.53 1y4oA14 LEU 74 H -0.03 0.16 0.10 -0.55 8.37 8.05 1y4oA14 LEU 74 HA -0.00 0.03 0.28 -0.75 4.35 3.90 1y4oA14 LEU 74 HB2 -0.04 -0.01 0.11 -0.04 1.64 1.66 1y4oA14 LEU 74 HB3 -0.05 0.04 0.16 -0.04 1.64 1.75 1y4oA14 LEU 74 HG -0.01 -0.01 -0.25 -0.04 1.64 1.33 1y4oA14 LEU 74 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.78 1y4oA14 LEU 74 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.74 1y4oA14 THR 75 H 0.03 0.12 0.39 -0.55 8.28 8.28 1y4oA14 THR 75 HA -0.15 0.33 1.03 -0.75 4.39 4.85 1y4oA14 THR 75 HB 0.18 -0.04 0.17 -0.04 4.32 4.58 1y4oA14 THR 75 HG23 -0.06 -0.02 0.01 -0.04 1.22 1.11 1y4oA14 PHE 76 H 0.17 0.09 0.25 -0.55 8.34 8.31 1y4oA14 PHE 76 HA 0.01 0.20 0.92 -0.75 4.62 4.99 1y4oA14 PHE 76 HB2 0.01 -0.05 0.09 -0.04 3.15 3.15 1y4oA14 PHE 76 HB3 0.02 0.01 -0.02 -0.04 3.06 3.03 1y4oA14 PHE 76 HD2 0.01 -0.04 -0.15 -0.04 7.28 7.05 1y4oA14 PHE 76 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.25 1y4oA14 PHE 76 HZ 0.02 -0.02 -0.07 -0.04 7.32 7.21 1y4oA14 LEU 77 H 0.14 0.92 0.18 -0.55 8.37 9.07 1y4oA14 LEU 77 HA 0.11 0.18 1.00 -0.75 4.35 4.89 1y4oA14 LEU 77 HB2 0.06 0.01 -0.13 -0.04 1.64 1.54 1y4oA14 LEU 77 HB3 0.12 -0.03 0.10 -0.04 1.64 1.79 1y4oA14 LEU 77 HG 0.18 -0.03 -0.13 -0.04 1.64 1.62 1y4oA14 LEU 77 HD13 0.09 0.01 -0.02 -0.04 0.93 0.97 1y4oA14 LEU 77 HD23 0.11 -0.00 -0.08 -0.04 0.89 0.88 1y4oA14 ARG 78 H 0.11 0.23 0.00 -0.55 8.46 8.25 1y4oA14 ARG 78 HA 0.10 0.09 1.12 -0.75 4.34 4.90 1y4oA14 ARG 78 HB2 0.06 0.01 0.16 -0.04 1.90 2.08 1y4oA14 ARG 78 HB3 0.06 0.00 -0.01 -0.04 1.80 1.81 1y4oA14 ARG 78 HG2 0.18 0.01 -0.09 -0.04 1.67 1.73 1y4oA14 ARG 78 HG3 0.17 -0.04 -0.15 -0.04 1.67 1.61 1y4oA14 ARG 78 HD2 -0.07 0.02 -0.06 -0.04 3.22 3.07 1y4oA14 ARG 78 HD3 -0.03 0.00 -0.03 -0.04 3.22 3.13 1y4oA14 ILE 79 H 0.08 0.71 0.35 -0.55 8.25 8.83 1y4oA14 ILE 79 HA 0.06 0.15 0.89 -0.75 4.18 4.52 1y4oA14 ILE 79 HB 0.07 0.01 0.21 -0.04 1.89 2.14 1y4oA14 ILE 79 HG12 0.12 0.04 -0.15 -0.04 1.49 1.46 1y4oA14 ILE 79 HG13 0.14 0.01 -0.24 -0.04 1.21 1.07 1y4oA14 ILE 79 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 1y4oA14 ILE 79 HD13 0.17 -0.01 -0.06 -0.04 0.88 0.95 1y4oA14 ARG 80 H 0.03 0.26 0.16 -0.55 8.46 8.37 1y4oA14 ARG 80 HA 0.02 -0.03 0.99 -0.75 4.34 4.56 1y4oA14 ARG 80 HB2 0.02 0.02 0.08 -0.04 1.90 1.97 1y4oA14 ARG 80 HB3 0.01 0.06 0.06 -0.04 1.80 1.89 1y4oA14 ARG 80 HG2 0.02 -0.04 -0.18 -0.04 1.67 1.42 1y4oA14 ARG 80 HG3 0.02 0.07 -0.08 -0.04 1.67 1.65 1y4oA14 ARG 80 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.13 1y4oA14 ARG 80 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1y4oA14 SER 81 H 0.01 0.43 0.41 -0.55 8.46 8.76 1y4oA14 SER 81 HA 0.01 0.22 0.95 -0.75 4.49 4.93 1y4oA14 SER 81 HB2 0.02 0.11 0.08 -0.04 3.95 4.11 1y4oA14 SER 81 HB3 0.01 -0.18 0.19 -0.04 3.93 3.91 1y4oA14 LYS 82 H 0.01 0.09 0.17 -0.55 8.42 8.14 1y4oA14 LYS 82 HA 0.01 0.15 0.47 -0.75 4.32 4.20 1y4oA14 LYS 82 HB2 0.01 -0.07 0.17 -0.04 1.87 1.93 1y4oA14 LYS 82 HB3 0.00 0.05 0.05 -0.04 1.79 1.86 1y4oA14 LYS 82 HG2 0.00 0.05 0.02 -0.04 1.46 1.49 1y4oA14 LYS 82 HG3 0.01 -0.05 0.10 -0.04 1.46 1.47 1y4oA14 LYS 82 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1y4oA14 LYS 82 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1y4oA14 LYS 82 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1y4oA14 LYS 82 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1y4oA14 LYS 83 H 0.01 -0.02 0.08 -0.55 8.42 7.93 1y4oA14 LYS 83 HA 0.00 0.20 0.72 -0.75 4.32 4.49 1y4oA14 LYS 83 HB2 0.01 -0.05 0.09 -0.04 1.87 1.88 1y4oA14 LYS 83 HB3 0.01 0.04 0.06 -0.04 1.79 1.85 1y4oA14 LYS 83 HG2 0.00 0.06 -0.01 -0.04 1.46 1.48 1y4oA14 LYS 83 HG3 0.01 -0.08 -0.01 -0.04 1.46 1.33 1y4oA14 LYS 83 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1y4oA14 LYS 83 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1y4oA14 LYS 83 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 1y4oA14 LYS 83 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.94 1y4oA14 ASN 84 H 0.01 -0.06 -0.06 -0.55 8.53 7.87 1y4oA14 ASN 84 HA -0.00 0.30 0.90 -0.75 4.76 5.20 1y4oA14 ASN 84 HB2 0.01 -0.10 -0.05 -0.04 2.88 2.70 1y4oA14 ASN 84 HB3 -0.02 0.04 0.13 -0.04 2.79 2.90 1y4oA14 ASN 84 HD21 0.02 -0.04 -0.07 -0.04 7.03 6.91 1y4oA14 ASN 84 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 1y4oA14 GLU 85 H -0.02 0.61 0.34 -0.55 8.60 8.98 1y4oA14 GLU 85 HA 0.00 0.02 1.05 -0.75 4.29 4.60 1y4oA14 GLU 85 HB2 -0.00 -0.04 -0.09 -0.04 2.09 1.91 1y4oA14 GLU 85 HB3 0.01 0.02 -0.09 -0.04 1.99 1.88 1y4oA14 GLU 85 HG2 0.01 0.01 -0.07 -0.04 2.34 2.24 1y4oA14 GLU 85 HG3 0.00 0.01 -0.63 -0.04 2.34 1.68 1y4oA14 ILE 86 H 0.01 0.67 0.23 -0.55 8.25 8.61 1y4oA14 ILE 86 HA -0.05 0.19 1.01 -0.75 4.18 4.57 1y4oA14 ILE 86 HB 0.03 0.04 0.23 -0.04 1.89 2.16 1y4oA14 ILE 86 HG12 -0.16 0.03 -0.16 -0.04 1.49 1.16 1y4oA14 ILE 86 HG13 -0.01 -0.10 -0.39 -0.04 1.21 0.67 1y4oA14 ILE 86 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1y4oA14 ILE 86 HD13 0.17 -0.00 -0.08 -0.04 0.88 0.93 1y4oA14 MET 87 H 0.01 0.88 0.27 -0.55 8.47 9.08 1y4oA14 MET 87 HA 0.08 0.03 0.86 -0.75 4.52 4.74 1y4oA14 MET 87 HB2 0.04 -0.02 0.01 -0.04 2.15 2.14 1y4oA14 MET 87 HB3 0.06 -0.06 0.27 -0.04 2.03 2.25 1y4oA14 MET 87 HG2 0.13 0.00 -0.05 -0.04 2.63 2.67 1y4oA14 MET 87 HG3 0.07 -0.00 -0.06 -0.04 2.56 2.53 1y4oA14 MET 87 HE3 0.23 0.02 -0.59 -0.04 2.10 1.72 1y4oA14 VAL 88 H 0.12 0.49 0.32 -0.55 8.24 8.62 1y4oA14 VAL 88 HA 0.11 0.23 1.03 -0.75 4.13 4.74 1y4oA14 VAL 88 HB 0.14 0.16 0.18 -0.04 2.12 2.55 1y4oA14 VAL 88 HG13 0.20 -0.02 -0.14 -0.04 0.97 0.97 1y4oA14 VAL 88 HG23 0.08 -0.01 -0.16 -0.04 0.95 0.81 1y4oA14 ALA 89 H 0.11 0.28 0.11 -0.55 8.40 8.36 1y4oA14 ALA 89 HA -0.16 0.08 0.65 -0.75 4.34 4.15 1y4oA14 ALA 89 HB3 -0.51 0.03 0.08 -0.04 1.41 0.97 1y4oA14 PRO 90 HA -1.14 0.15 0.83 -0.51 4.44 3.77 1y4oA14 PRO 90 HB2 -0.38 0.05 -0.04 -0.04 2.28 1.87 1y4oA14 PRO 90 HB3 -0.72 0.00 -0.03 -0.04 2.02 1.24 1y4oA14 PRO 90 HG2 -0.11 0.13 -0.08 -0.04 2.03 1.93 1y4oA14 PRO 90 HG3 0.08 -0.02 -0.10 -0.04 2.03 1.94 1y4oA14 PRO 90 HD2 -0.20 0.22 -0.28 -0.04 3.68 3.37 1y4oA14 PRO 90 HD3 -0.03 -0.01 -0.20 -0.04 3.65 3.37 1y4oA14 ASP 91 H -0.76 0.82 0.23 -0.55 8.40 8.14 1y4oA14 ASP 91 HA -0.40 0.21 1.00 -0.75 4.63 4.68 1y4oA14 ASP 91 HB2 -0.49 0.09 -0.25 -0.04 2.71 2.02 1y4oA14 ASP 91 HB3 -1.08 -0.09 0.06 -0.04 2.70 1.55 1y4oA14 LYS 92 H -0.29 0.27 0.04 -0.55 8.42 7.88 1y4oA14 LYS 92 HA -0.16 0.08 0.40 -0.75 4.32 3.89 1y4oA14 LYS 92 HB2 -0.16 -0.01 0.01 -0.04 1.87 1.68 1y4oA14 LYS 92 HB3 -0.07 0.03 0.08 -0.04 1.79 1.78 1y4oA14 LYS 92 HG2 -0.11 0.06 0.02 -0.04 1.46 1.39 1y4oA14 LYS 92 HG3 -0.18 -0.04 -0.14 -0.04 1.46 1.06 1y4oA14 LYS 92 HD2 0.03 -0.02 -0.10 -0.04 1.69 1.56 1y4oA14 LYS 92 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.56 1y4oA14 LYS 92 HE2 -0.10 0.03 -0.03 -0.04 2.99 2.86 1y4oA14 LYS 92 HE3 -0.06 0.03 -0.05 -0.04 2.99 2.86 1y4oA14 ASP 93 H -0.17 0.29 0.50 -0.55 8.40 8.47 1y4oA14 ASP 93 HA -0.06 0.23 0.93 -0.75 4.63 4.98 1y4oA14 ASP 93 HB2 0.07 -0.02 0.09 -0.04 2.71 2.81 1y4oA14 ASP 93 HB3 0.04 -0.08 0.23 -0.04 2.70 2.85 1y4oA14 TYR 94 H -0.44 0.59 0.18 -0.55 8.29 8.07 1y4oA14 TYR 94 HA 0.08 0.10 1.00 -0.75 4.56 4.98 1y4oA14 TYR 94 HB2 0.03 0.06 0.05 -0.04 3.06 3.16 1y4oA14 TYR 94 HB3 0.01 -0.05 -0.13 -0.04 2.98 2.77 1y4oA14 TYR 94 HD2 -0.03 -0.06 -0.19 -0.04 7.15 6.83 1y4oA14 TYR 94 HE2 -0.04 -0.04 -0.08 -0.04 6.85 6.65 1y4oA14 PHE 95 H 0.37 0.68 0.34 -0.55 8.34 9.18 1y4oA14 PHE 95 HA -0.04 0.40 1.07 -0.75 4.62 5.29 1y4oA14 PHE 95 HB2 0.07 0.04 0.10 -0.04 3.15 3.31 1y4oA14 PHE 95 HB3 0.02 -0.03 -0.14 -0.04 3.06 2.86 1y4oA14 PHE 95 HD2 0.06 -0.02 -0.41 -0.04 7.28 6.87 1y4oA14 PHE 95 HE2 0.07 -0.00 -0.18 -0.04 7.38 7.23 1y4oA14 PHE 95 HZ 0.08 0.03 -0.13 -0.04 7.32 7.26 1y4oA14 LEU 96 H 0.06 0.72 0.29 -0.55 8.37 8.90 1y4oA14 LEU 96 HA 0.14 0.11 0.96 -0.75 4.35 4.81 1y4oA14 LEU 96 HB2 0.04 0.00 0.18 -0.04 1.64 1.82 1y4oA14 LEU 96 HB3 0.11 0.02 -0.01 -0.04 1.64 1.71 1y4oA14 LEU 96 HG 0.19 0.01 -0.09 -0.04 1.64 1.70 1y4oA14 LEU 96 HD13 0.11 0.01 -0.06 -0.04 0.93 0.94 1y4oA14 LEU 96 HD23 0.16 0.01 -0.12 -0.04 0.89 0.89 1y4oA14 ILE 97 H 0.09 0.46 0.21 -0.55 8.25 8.46 1y4oA14 ILE 97 HA 0.07 0.54 1.26 -0.75 4.18 5.28 1y4oA14 ILE 97 HB 0.02 0.17 0.29 -0.04 1.89 2.33 1y4oA14 ILE 97 HG12 0.08 -0.02 -0.08 -0.04 1.49 1.42 1y4oA14 ILE 97 HG13 0.12 -0.06 -0.35 -0.04 1.21 0.88 1y4oA14 ILE 97 HG23 -0.04 -0.04 -0.20 -0.04 0.93 0.62 1y4oA14 ILE 97 HD13 -0.10 -0.01 -0.11 -0.04 0.88 0.61 1y4oA14 VAL 98 H 0.04 0.84 0.32 -0.55 8.24 8.89 1y4oA14 VAL 98 HA -0.00 0.16 1.16 -0.75 4.13 4.69 1y4oA14 VAL 98 HB 0.04 -0.06 0.09 -0.04 2.12 2.15 1y4oA14 VAL 98 HG13 0.01 0.01 -0.16 -0.04 0.97 0.80 1y4oA14 VAL 98 HG23 0.05 0.01 -0.19 -0.04 0.95 0.78 1y4oA14 ILE 99 H -0.05 0.77 0.34 -0.55 8.25 8.76 1y4oA14 ILE 99 HA -0.07 0.40 1.31 -0.75 4.18 5.07 1y4oA14 ILE 99 HB -0.11 -0.08 0.16 -0.04 1.89 1.82 1y4oA14 ILE 99 HG12 -0.27 0.09 0.03 -0.04 1.49 1.30 1y4oA14 ILE 99 HG13 -0.20 -0.08 -0.25 -0.04 1.21 0.65 1y4oA14 ILE 99 HG23 -0.11 0.01 -0.03 -0.04 0.93 0.76 1y4oA14 ILE 99 HD13 -0.61 -0.01 -0.09 -0.04 0.88 0.13 1y4oA14 GLN 100 H -0.03 0.57 0.35 -0.55 8.47 8.81 1y4oA14 GLN 100 HA -0.01 0.05 0.99 -0.75 4.36 4.63 1y4oA14 GLN 100 HB2 -0.00 -0.02 -0.33 -0.04 2.15 1.76 1y4oA14 GLN 100 HB3 -0.00 -0.07 -0.10 -0.04 2.02 1.81 1y4oA14 GLN 100 HG2 -0.00 0.40 0.01 -0.04 2.40 2.77 1y4oA14 GLN 100 HG3 -0.00 -0.02 -0.46 -0.04 2.39 1.86 1y4oA14 GLN 100 HE21 0.01 -0.04 -0.12 -0.04 6.97 6.77 1y4oA14 GLN 100 HE22 0.01 0.04 -0.25 -0.04 7.69 7.44 1y4oA14 ASN 101 H -0.01 0.66 0.27 -0.55 8.53 8.91 1y4oA14 ASN 101 HA -0.00 0.17 0.86 -0.75 4.76 5.03 1y4oA14 ASN 101 HB2 -0.00 -0.00 0.09 -0.04 2.88 2.93 1y4oA14 ASN 101 HB3 -0.00 0.04 0.06 -0.04 2.79 2.85 1y4oA14 ASN 101 HD21 -0.00 0.43 0.02 -0.04 7.03 7.43 1y4oA14 ASN 101 HD22 -0.00 -0.04 -0.14 -0.04 7.74 7.52 1y4oA14 PRO 102 HA 0.00 -0.01 0.24 -0.51 4.44 4.16 1y4oA14 PRO 102 HB2 0.00 -0.05 0.07 -0.04 2.28 2.26 1y4oA14 PRO 102 HB3 0.00 0.13 0.02 -0.04 2.02 2.13 1y4oA14 PRO 102 HG2 0.00 -0.05 0.10 -0.04 2.03 2.05 1y4oA14 PRO 102 HG3 0.00 0.18 0.07 -0.04 2.03 2.24 1y4oA14 PRO 102 HD2 -0.00 0.07 0.22 -0.04 3.68 3.93 1y4oA14 PRO 102 HD3 0.00 0.18 -0.12 -0.04 3.65 3.67 1y4oA14 THR 103 H 0.00 0.13 0.23 -0.55 8.28 8.10 1y4oA14 THR 103 HA -0.00 0.15 0.68 -0.75 4.39 4.47 1y4oA14 THR 103 HB -0.00 0.18 0.09 -0.04 4.32 4.55 1y4oA14 THR 103 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.05 1y4oA14 GLU 104 H -0.00 0.27 0.05 -0.55 8.60 8.37 1y4oA14 GLU 104 HA -0.00 0.03 0.17 -0.75 4.29 3.74 1y4oA14 GLU 104 HB2 -0.00 -0.04 -0.24 -0.04 2.09 1.76 1y4oA14 GLU 104 HB3 -0.00 0.25 -0.19 -0.04 1.99 2.00 1y4oA14 GLU 104 HG2 -0.00 0.01 0.03 -0.04 2.34 2.34 1y4oA14 GLU 104 HG3 -0.00 -0.02 -0.00 -0.04 2.34 2.27