============================================================================= 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 13.128 15.647 3.594 -99.200 -91.000 HIS 3 0.900 18.858 18.452 -0.756 -99.200 -91.000 HIS 4 0.900 23.212 18.947 5.265 -99.200 -91.000 HIS 5 0.900 19.418 11.179 3.497 -99.200 -91.000 HIS 6 0.900 20.441 11.601 11.506 -99.200 -91.000 HIS 7 0.900 24.822 6.132 10.327 -99.200 -91.000 TYR 50 0.840 5.531 -12.534 -4.926 -99.200 -91.000 HIS 55 0.900 12.342 -1.927 -10.907 -99.200 -91.000 PHE 57 1.000 1.105 -2.515 -8.914 -99.200 -91.000 PHE 76 1.000 7.043 3.526 4.014 -99.200 -91.000 TYR 94 0.840 19.736 -1.623 -0.457 -99.200 -91.000 PHE 95 1.000 11.902 -0.192 -5.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y4oA1 GLY 1 HA2 -0.07 0.09 0.23 -0.51 4.01 3.75 1y4oA1 GLY 1 HA3 -0.11 0.00 0.18 -0.51 4.01 3.58 1y4oA1 HIS 2 H 0.11 0.25 0.13 -0.55 8.41 8.35 1y4oA1 HIS 2 HA -0.30 0.21 0.81 -0.75 4.63 4.59 1y4oA1 HIS 2 HB2 -0.09 -0.01 0.07 -0.04 3.26 3.19 1y4oA1 HIS 2 HB3 -0.19 0.01 0.05 -0.04 3.20 3.03 1y4oA1 HIS 2 HD2 -0.03 0.03 -0.02 -0.04 6.97 6.90 1y4oA1 HIS 2 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.66 1y4oA1 HIS 3 H 0.05 0.03 0.05 -0.55 8.41 8.00 1y4oA1 HIS 3 HA -0.04 0.23 0.91 -0.75 4.63 4.98 1y4oA1 HIS 3 HB2 -0.25 -0.01 0.07 -0.04 3.26 3.03 1y4oA1 HIS 3 HB3 -0.20 0.01 0.04 -0.04 3.20 3.00 1y4oA1 HIS 3 HD2 -0.03 -0.03 -0.02 -0.04 6.97 6.85 1y4oA1 HIS 3 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.67 1y4oA1 HIS 4 H -0.06 -0.00 -0.14 -0.55 8.41 7.67 1y4oA1 HIS 4 HA 0.01 0.14 0.86 -0.75 4.63 4.90 1y4oA1 HIS 4 HB2 -0.07 -0.01 0.12 -0.04 3.26 3.27 1y4oA1 HIS 4 HB3 -0.05 0.06 -0.03 -0.04 3.20 3.14 1y4oA1 HIS 4 HD2 0.02 0.04 -0.02 -0.04 6.97 6.96 1y4oA1 HIS 4 HE1 -0.01 0.00 -0.02 -0.04 7.75 7.68 1y4oA1 HIS 5 H 0.16 0.17 0.03 -0.55 8.41 8.23 1y4oA1 HIS 5 HA -0.20 0.26 0.85 -0.75 4.63 4.80 1y4oA1 HIS 5 HB2 -0.03 -0.05 -0.06 -0.04 3.26 3.09 1y4oA1 HIS 5 HB3 -0.05 -0.01 0.15 -0.04 3.20 3.24 1y4oA1 HIS 5 HD2 -0.04 0.07 -0.25 -0.04 6.97 6.70 1y4oA1 HIS 5 HE1 -0.08 -0.04 0.03 -0.04 7.75 7.61 1y4oA1 HIS 6 H -0.09 0.14 0.17 -0.55 8.41 8.09 1y4oA1 HIS 6 HA -0.11 0.18 0.70 -0.75 4.63 4.65 1y4oA1 HIS 6 HB2 -0.07 -0.07 0.10 -0.04 3.26 3.18 1y4oA1 HIS 6 HB3 -0.25 0.00 0.03 -0.04 3.20 2.94 1y4oA1 HIS 6 HD2 -0.07 0.02 -0.05 -0.04 6.97 6.84 1y4oA1 HIS 6 HE1 -0.03 0.02 0.01 -0.04 7.75 7.70 1y4oA1 HIS 7 H 0.13 0.15 0.14 -0.55 8.41 8.29 1y4oA1 HIS 7 HA 0.04 0.21 0.57 -0.75 4.63 4.70 1y4oA1 HIS 7 HB2 0.04 0.05 -0.10 -0.04 3.26 3.20 1y4oA1 HIS 7 HB3 0.00 -0.38 0.07 -0.04 3.20 2.85 1y4oA1 HIS 7 HD2 0.02 -0.02 0.12 -0.04 6.97 7.04 1y4oA1 HIS 7 HE1 -0.00 0.04 -0.06 -0.04 7.75 7.68 1y4oA1 LEU 8 H 0.09 -0.02 0.14 -0.55 8.37 8.03 1y4oA1 LEU 8 HA -0.09 0.29 0.85 -0.75 4.35 4.65 1y4oA1 LEU 8 HB2 -0.05 0.10 -0.12 -0.04 1.64 1.53 1y4oA1 LEU 8 HB3 -0.04 -0.10 0.17 -0.04 1.64 1.63 1y4oA1 LEU 8 HG -0.08 0.06 0.00 -0.04 1.64 1.58 1y4oA1 LEU 8 HD13 -0.10 -0.02 -0.08 -0.04 0.93 0.69 1y4oA1 LEU 8 HD23 -0.29 0.03 0.05 -0.04 0.89 0.64 1y4oA1 GLU 9 H -0.02 0.20 0.22 -0.55 8.60 8.45 1y4oA1 GLU 9 HA -0.13 0.20 0.60 -0.75 4.29 4.21 1y4oA1 GLU 9 HB2 -0.03 0.02 0.12 -0.04 2.09 2.16 1y4oA1 GLU 9 HB3 -0.04 0.08 0.09 -0.04 1.99 2.08 1y4oA1 GLU 9 HG2 -0.03 0.02 -0.00 -0.04 2.34 2.29 1y4oA1 GLU 9 HG3 -0.02 -0.01 0.09 -0.04 2.34 2.35 1y4oA1 ALA 10 H -0.07 0.02 0.04 -0.55 8.40 7.84 1y4oA1 ALA 10 HA -0.13 0.15 0.49 -0.75 4.34 4.10 1y4oA1 ALA 10 HB3 -0.43 0.04 0.06 -0.04 1.41 1.05 1y4oA1 GLU 11 H -0.04 -0.01 -0.66 -0.55 8.60 7.34 1y4oA1 GLU 11 HA -0.01 0.10 0.34 -0.75 4.29 3.97 1y4oA1 GLU 11 HB2 0.04 -0.04 -0.14 -0.04 2.09 1.90 1y4oA1 GLU 11 HB3 -0.07 0.34 -0.01 -0.04 1.99 2.21 1y4oA1 GLU 11 HG2 -0.05 -0.01 -0.20 -0.04 2.34 2.03 1y4oA1 GLU 11 HG3 0.02 -0.01 0.01 -0.04 2.34 2.31 1y4oA1 VAL 12 H -0.15 0.22 -0.38 -0.55 8.24 7.38 1y4oA1 VAL 12 HA -0.18 0.07 0.46 -0.75 4.13 3.72 1y4oA1 VAL 12 HB -0.25 0.20 0.17 -0.04 2.12 2.20 1y4oA1 VAL 12 HG13 -0.28 -0.00 -0.10 -0.04 0.97 0.55 1y4oA1 VAL 12 HG23 -0.75 0.02 0.06 -0.04 0.95 0.25 1y4oA1 GLU 13 H -0.10 0.31 -0.17 -0.55 8.60 8.10 1y4oA1 GLU 13 HA -0.03 0.06 0.36 -0.75 4.29 3.92 1y4oA1 GLU 13 HB2 -0.07 0.07 0.14 -0.04 2.09 2.20 1y4oA1 GLU 13 HB3 -0.04 0.02 0.04 -0.04 1.99 1.98 1y4oA1 GLU 13 HG2 -0.03 0.01 0.02 -0.04 2.34 2.29 1y4oA1 GLU 13 HG3 -0.06 0.10 0.09 -0.04 2.34 2.42 1y4oA1 GLU 14 H -0.06 0.51 -0.26 -0.55 8.60 8.25 1y4oA1 GLU 14 HA -0.02 0.05 0.40 -0.75 4.29 3.97 1y4oA1 GLU 14 HB2 -0.02 0.02 0.09 -0.04 2.09 2.14 1y4oA1 GLU 14 HB3 -0.01 0.13 0.18 -0.04 1.99 2.25 1y4oA1 GLU 14 HG2 0.02 -0.01 -0.05 -0.04 2.34 2.26 1y4oA1 GLU 14 HG3 0.01 -0.00 -0.31 -0.04 2.34 1.99 1y4oA1 THR 15 H -0.03 0.61 -0.12 -0.55 8.28 8.19 1y4oA1 THR 15 HA 0.01 0.05 0.34 -0.75 4.39 4.04 1y4oA1 THR 15 HB 0.02 -0.03 0.02 -0.04 4.32 4.29 1y4oA1 THR 15 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 1y4oA1 LEU 16 H -0.02 0.64 -0.20 -0.55 8.37 8.24 1y4oA1 LEU 16 HA 0.02 0.02 0.40 -0.75 4.35 4.04 1y4oA1 LEU 16 HB2 0.01 0.02 0.07 -0.04 1.64 1.69 1y4oA1 LEU 16 HB3 -0.00 0.06 0.09 -0.04 1.64 1.75 1y4oA1 LEU 16 HG 0.04 -0.02 -0.05 -0.04 1.64 1.56 1y4oA1 LEU 16 HD13 0.02 0.00 -0.21 -0.04 0.93 0.69 1y4oA1 LEU 16 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 1y4oA1 LYS 17 H -0.00 0.48 -0.27 -0.55 8.42 8.08 1y4oA1 LYS 17 HA 0.00 0.02 0.38 -0.75 4.32 3.97 1y4oA1 LYS 17 HB2 -0.01 0.24 0.22 -0.04 1.87 2.28 1y4oA1 LYS 17 HB3 -0.00 0.21 0.22 -0.04 1.79 2.17 1y4oA1 LYS 17 HG2 -0.00 -0.01 -0.18 -0.04 1.46 1.23 1y4oA1 LYS 17 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.41 1y4oA1 LYS 17 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.59 1y4oA1 LYS 17 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1y4oA1 LYS 17 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.87 1y4oA1 LYS 17 HE3 -0.01 0.06 0.09 -0.04 2.99 3.09 1y4oA1 ARG 18 H 0.01 0.55 -0.17 -0.55 8.46 8.30 1y4oA1 ARG 18 HA 0.01 0.04 0.40 -0.75 4.34 4.04 1y4oA1 ARG 18 HB2 0.01 0.03 0.08 -0.04 1.90 1.98 1y4oA1 ARG 18 HB3 0.02 0.07 0.14 -0.04 1.80 1.99 1y4oA1 ARG 18 HG2 0.02 0.01 -0.21 -0.04 1.67 1.46 1y4oA1 ARG 18 HG3 0.01 -0.03 0.02 -0.04 1.67 1.63 1y4oA1 ARG 18 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.13 1y4oA1 ARG 18 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1y4oA1 LEU 19 H 0.02 0.69 -0.17 -0.55 8.37 8.36 1y4oA1 LEU 19 HA 0.03 0.01 0.46 -0.75 4.35 4.09 1y4oA1 LEU 19 HB2 0.03 0.15 0.09 -0.04 1.64 1.87 1y4oA1 LEU 19 HB3 0.03 -0.09 -0.01 -0.04 1.64 1.53 1y4oA1 LEU 19 HG 0.04 0.36 -0.02 -0.04 1.64 1.98 1y4oA1 LEU 19 HD13 0.06 -0.04 -0.11 -0.04 0.93 0.80 1y4oA1 LEU 19 HD23 0.06 -0.03 -0.07 -0.04 0.89 0.82 1y4oA1 GLN 20 H 0.01 0.37 -0.55 -0.55 8.47 7.76 1y4oA1 GLN 20 HA 0.01 0.06 0.61 -0.75 4.36 4.29 1y4oA1 GLN 20 HB2 0.01 0.17 0.11 -0.04 2.15 2.40 1y4oA1 GLN 20 HB3 0.01 -0.07 0.07 -0.04 2.02 1.99 1y4oA1 GLN 20 HG2 0.01 -0.09 -0.04 -0.04 2.40 2.24 1y4oA1 GLN 20 HG3 0.01 0.30 0.03 -0.04 2.39 2.70 1y4oA1 GLN 20 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 1y4oA1 GLN 20 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.61 1y4oA1 SER 21 H 0.01 0.25 -0.40 -0.55 8.46 7.77 1y4oA1 SER 21 HA 0.00 0.07 0.48 -0.75 4.49 4.29 1y4oA1 SER 21 HB2 0.01 0.09 0.13 -0.04 3.95 4.14 1y4oA1 SER 21 HB3 0.00 -0.08 0.10 -0.04 3.93 3.91 1y4oA1 GLN 22 H 0.01 0.25 -0.44 -0.55 8.47 7.74 1y4oA1 GLN 22 HA 0.01 0.07 0.82 -0.75 4.36 4.50 1y4oA1 GLN 22 HB2 0.01 -0.03 -0.02 -0.04 2.15 2.07 1y4oA1 GLN 22 HB3 0.01 -0.02 0.03 -0.04 2.02 1.99 1y4oA1 GLN 22 HG2 0.02 0.10 0.15 -0.04 2.40 2.63 1y4oA1 GLN 22 HG3 0.01 -0.01 0.11 -0.04 2.39 2.47 1y4oA1 GLN 22 HE21 0.02 -0.03 -0.07 -0.04 6.97 6.85 1y4oA1 GLN 22 HE22 0.03 -0.04 -0.07 -0.04 7.69 7.57 1y4oA1 LYS 23 H 0.00 0.25 0.15 -0.55 8.42 8.27 1y4oA1 LYS 23 HA 0.00 0.06 0.45 -0.75 4.32 4.08 1y4oA1 LYS 23 HB2 0.00 0.09 0.11 -0.04 1.87 2.03 1y4oA1 LYS 23 HB3 0.00 -0.03 0.14 -0.04 1.79 1.85 1y4oA1 LYS 23 HG2 0.00 -0.01 -0.13 -0.04 1.46 1.28 1y4oA1 LYS 23 HG3 0.00 0.01 0.06 -0.04 1.46 1.49 1y4oA1 LYS 23 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 1y4oA1 LYS 23 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1y4oA1 LYS 23 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1y4oA1 LYS 23 HE3 0.00 0.04 0.04 -0.04 2.99 3.03 1y4oA1 GLY 24 H 0.00 0.22 0.23 -0.55 8.43 8.34 1y4oA1 GLY 24 HA2 -0.00 0.00 0.36 -0.51 4.01 3.87 1y4oA1 GLY 24 HA3 0.00 0.20 0.87 -0.51 4.01 4.57 1y4oA1 VAL 25 H 0.00 0.27 0.12 -0.55 8.24 8.08 1y4oA1 VAL 25 HA -0.00 -0.04 0.70 -0.75 4.13 4.04 1y4oA1 VAL 25 HB 0.00 -0.10 -0.08 -0.04 2.12 1.90 1y4oA1 VAL 25 HG13 0.01 0.08 -0.04 -0.04 0.97 0.98 1y4oA1 VAL 25 HG23 0.00 0.05 0.01 -0.04 0.95 0.98 1y4oA1 GLN 26 H -0.01 0.63 0.46 -0.55 8.47 9.01 1y4oA1 GLN 26 HA -0.01 0.20 0.97 -0.75 4.36 4.76 1y4oA1 GLN 26 HB2 -0.03 0.01 0.06 -0.04 2.15 2.15 1y4oA1 GLN 26 HB3 -0.02 -0.03 0.03 -0.04 2.02 1.96 1y4oA1 GLN 26 HG2 -0.01 0.03 -0.12 -0.04 2.40 2.26 1y4oA1 GLN 26 HG3 -0.01 -0.01 -0.16 -0.04 2.39 2.16 1y4oA1 GLN 26 HE21 -0.01 -0.02 -0.43 -0.04 6.97 6.46 1y4oA1 GLN 26 HE22 -0.01 0.09 -0.03 -0.04 7.69 7.70 1y4oA1 GLY 27 H -0.03 0.57 0.27 -0.55 8.43 8.70 1y4oA1 GLY 27 HA2 -0.02 0.22 0.75 -0.51 4.01 4.45 1y4oA1 GLY 27 HA3 -0.05 -0.02 0.15 -0.51 4.01 3.58 1y4oA1 ILE 28 H -0.01 0.18 0.11 -0.55 8.25 7.98 1y4oA1 ILE 28 HA 0.01 0.12 0.84 -0.75 4.18 4.39 1y4oA1 ILE 28 HB 0.01 -0.11 0.08 -0.04 1.89 1.83 1y4oA1 ILE 28 HG12 0.02 0.07 -0.08 -0.04 1.49 1.46 1y4oA1 ILE 28 HG13 0.01 -0.04 -0.06 -0.04 1.21 1.08 1y4oA1 ILE 28 HG23 0.04 0.02 -0.13 -0.04 0.93 0.81 1y4oA1 ILE 28 HD13 0.02 0.03 -0.15 -0.04 0.88 0.73 1y4oA1 ILE 29 H 0.02 0.76 0.29 -0.55 8.25 8.76 1y4oA1 ILE 29 HA 0.01 0.21 1.02 -0.75 4.18 4.67 1y4oA1 ILE 29 HB 0.01 -0.01 0.14 -0.04 1.89 1.99 1y4oA1 ILE 29 HG12 -0.04 0.00 -0.19 -0.04 1.49 1.22 1y4oA1 ILE 29 HG13 -0.05 0.02 -0.42 -0.04 1.21 0.72 1y4oA1 ILE 29 HG23 0.02 -0.00 -0.08 -0.04 0.93 0.82 1y4oA1 ILE 29 HD13 -0.13 -0.01 -0.11 -0.04 0.88 0.59 1y4oA1 VAL 30 H 0.04 0.50 0.12 -0.55 8.24 8.35 1y4oA1 VAL 30 HA 0.11 0.26 1.35 -0.75 4.13 5.09 1y4oA1 VAL 30 HB 0.10 0.00 0.05 -0.04 2.12 2.23 1y4oA1 VAL 30 HG13 0.08 -0.02 0.13 -0.04 0.97 1.12 1y4oA1 VAL 30 HG23 0.25 0.00 -0.04 -0.04 0.95 1.12 1y4oA1 VAL 31 H 0.11 0.59 0.40 -0.55 8.24 8.80 1y4oA1 VAL 31 HA -0.05 0.32 1.17 -0.75 4.13 4.82 1y4oA1 VAL 31 HB -0.02 -0.05 -0.14 -0.04 2.12 1.87 1y4oA1 VAL 31 HG13 0.01 -0.02 -0.37 -0.04 0.97 0.55 1y4oA1 VAL 31 HG23 0.11 0.04 -0.10 -0.04 0.95 0.96 1y4oA1 ASN 32 H -0.16 0.55 0.33 -0.55 8.53 8.71 1y4oA1 ASN 32 HA -0.38 0.18 0.84 -0.75 4.76 4.64 1y4oA1 ASN 32 HB2 -0.13 -0.12 0.17 -0.04 2.88 2.75 1y4oA1 ASN 32 HB3 -0.14 -0.01 0.18 -0.04 2.79 2.78 1y4oA1 ASN 32 HD21 -0.11 -0.02 0.04 -0.04 7.03 6.90 1y4oA1 ASN 32 HD22 -0.13 0.02 0.01 -0.04 7.74 7.61 1y4oA1 THR 33 H -0.01 0.82 0.31 -0.55 8.28 8.85 1y4oA1 THR 33 HA 0.43 0.11 0.34 -0.75 4.39 4.52 1y4oA1 THR 33 HB 0.12 0.10 -0.07 -0.04 4.32 4.44 1y4oA1 THR 33 HG23 0.05 0.02 0.02 -0.04 1.22 1.27 1y4oA1 GLU 34 H -0.06 -0.01 -0.42 -0.55 8.60 7.57 1y4oA1 GLU 34 HA -0.10 0.13 0.39 -0.75 4.29 3.96 1y4oA1 GLU 34 HB2 -0.07 -0.08 -0.04 -0.04 2.09 1.85 1y4oA1 GLU 34 HB3 -0.06 0.05 0.02 -0.04 1.99 1.97 1y4oA1 GLU 34 HG2 -0.03 0.06 0.00 -0.04 2.34 2.34 1y4oA1 GLU 34 HG3 -0.04 -0.08 0.04 -0.04 2.34 2.22 1y4oA1 GLY 35 H -0.13 0.35 -0.56 -0.55 8.43 7.55 1y4oA1 GLY 35 HA2 -0.14 0.05 0.12 -0.51 4.01 3.54 1y4oA1 GLY 35 HA3 -0.15 0.17 0.65 -0.51 4.01 4.18 1y4oA1 ILE 36 H -0.08 0.05 0.02 -0.55 8.25 7.68 1y4oA1 ILE 36 HA -0.04 0.32 0.86 -0.75 4.18 4.56 1y4oA1 ILE 36 HB -0.09 -0.17 0.14 -0.04 1.89 1.73 1y4oA1 ILE 36 HG12 -0.05 0.13 -0.19 -0.04 1.49 1.34 1y4oA1 ILE 36 HG13 -0.07 -0.09 -0.44 -0.04 1.21 0.58 1y4oA1 ILE 36 HG23 -0.04 0.02 -0.19 -0.04 0.93 0.67 1y4oA1 ILE 36 HD13 -0.05 -0.00 -0.06 -0.04 0.88 0.73 1y4oA1 PRO 37 HA -0.01 0.14 0.56 -0.51 4.44 4.62 1y4oA1 PRO 37 HB2 -0.00 0.03 0.02 -0.04 2.28 2.28 1y4oA1 PRO 37 HB3 0.00 0.00 -0.04 -0.04 2.02 1.94 1y4oA1 PRO 37 HG2 -0.00 0.01 -0.05 -0.04 2.03 1.95 1y4oA1 PRO 37 HG3 -0.00 0.04 -0.13 -0.04 2.03 1.90 1y4oA1 PRO 37 HD2 -0.02 0.10 0.15 -0.04 3.68 3.87 1y4oA1 PRO 37 HD3 -0.03 0.37 0.04 -0.04 3.65 3.99 1y4oA1 ILE 38 H -0.02 0.63 0.47 -0.55 8.25 8.79 1y4oA1 ILE 38 HA -0.01 0.08 0.48 -0.75 4.18 3.98 1y4oA1 ILE 38 HB 0.04 -0.03 0.15 -0.04 1.89 2.00 1y4oA1 ILE 38 HG12 -0.07 -0.01 -0.03 -0.04 1.49 1.33 1y4oA1 ILE 38 HG13 -0.11 0.16 0.15 -0.04 1.21 1.36 1y4oA1 ILE 38 HG23 0.04 -0.01 -0.06 -0.04 0.93 0.85 1y4oA1 ILE 38 HD13 -0.20 -0.03 -0.06 -0.04 0.88 0.56 1y4oA1 LYS 39 H 0.03 0.25 0.24 -0.55 8.42 8.38 1y4oA1 LYS 39 HA 0.02 0.27 0.89 -0.75 4.32 4.74 1y4oA1 LYS 39 HB2 0.03 0.03 -0.07 -0.04 1.87 1.82 1y4oA1 LYS 39 HB3 0.04 -0.07 0.02 -0.04 1.79 1.75 1y4oA1 LYS 39 HG2 0.02 -0.03 -0.11 -0.04 1.46 1.29 1y4oA1 LYS 39 HG3 0.02 0.07 0.07 -0.04 1.46 1.58 1y4oA1 LYS 39 HD2 0.02 0.00 -0.04 -0.04 1.69 1.63 1y4oA1 LYS 39 HD3 0.03 -0.03 -0.08 -0.04 1.68 1.55 1y4oA1 LYS 39 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 1y4oA1 LYS 39 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 1y4oA1 SER 40 H 0.01 0.27 0.11 -0.55 8.46 8.30 1y4oA1 SER 40 HA 0.01 0.47 0.97 -0.75 4.49 5.18 1y4oA1 SER 40 HB2 0.00 0.03 -0.02 -0.04 3.95 3.91 1y4oA1 SER 40 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.90 1y4oA1 THR 41 H -0.00 0.55 0.34 -0.55 8.28 8.62 1y4oA1 THR 41 HA -0.00 0.24 0.94 -0.75 4.39 4.82 1y4oA1 THR 41 HB -0.01 -0.28 0.23 -0.04 4.32 4.21 1y4oA1 THR 41 HG23 -0.00 0.04 0.15 -0.04 1.22 1.37 1y4oA1 MET 42 H -0.01 0.06 -0.14 -0.55 8.47 7.83 1y4oA1 MET 42 HA -0.03 0.22 0.80 -0.75 4.52 4.75 1y4oA1 MET 42 HB2 -0.06 -0.04 -0.14 -0.04 2.15 1.87 1y4oA1 MET 42 HB3 -0.04 0.02 -0.09 -0.04 2.03 1.89 1y4oA1 MET 42 HG2 -0.14 0.02 -0.13 -0.04 2.63 2.33 1y4oA1 MET 42 HG3 -0.05 0.09 -0.06 -0.04 2.56 2.49 1y4oA1 MET 42 HE3 -0.13 -0.00 -0.05 -0.04 2.10 1.88 1y4oA1 ASP 43 H -0.02 0.13 0.11 -0.55 8.40 8.06 1y4oA1 ASP 43 HA -0.00 0.13 0.43 -0.75 4.63 4.44 1y4oA1 ASP 43 HB2 0.00 -0.11 0.11 -0.04 2.71 2.68 1y4oA1 ASP 43 HB3 0.00 0.03 0.07 -0.04 2.70 2.77 1y4oA1 ASN 44 H 0.00 0.19 0.18 -0.55 8.53 8.35 1y4oA1 ASN 44 HA 0.01 0.10 0.34 -0.75 4.76 4.45 1y4oA1 ASN 44 HB2 0.00 0.01 0.14 -0.04 2.88 2.99 1y4oA1 ASN 44 HB3 0.00 0.03 0.02 -0.04 2.79 2.80 1y4oA1 ASN 44 HD21 0.00 -0.00 0.02 -0.04 7.03 7.01 1y4oA1 ASN 44 HD22 0.00 0.06 0.01 -0.04 7.74 7.77 1y4oA1 PRO 45 HA 0.02 0.12 0.45 -0.51 4.44 4.52 1y4oA1 PRO 45 HB2 0.02 0.07 -0.04 -0.04 2.28 2.28 1y4oA1 PRO 45 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 1y4oA1 PRO 45 HG2 0.02 -0.05 0.00 -0.04 2.03 1.96 1y4oA1 PRO 45 HG3 0.01 0.12 0.05 -0.04 2.03 2.16 1y4oA1 PRO 45 HD2 0.01 -0.06 0.07 -0.04 3.68 3.66 1y4oA1 PRO 45 HD3 0.01 0.20 0.10 -0.04 3.65 3.91 1y4oA1 THR 46 H 0.03 0.12 -0.36 -0.55 8.28 7.52 1y4oA1 THR 46 HA 0.13 0.06 0.30 -0.75 4.39 4.13 1y4oA1 THR 46 HB -0.00 0.13 0.08 -0.04 4.32 4.48 1y4oA1 THR 46 HG23 0.00 0.00 -0.04 -0.04 1.22 1.14 1y4oA1 THR 47 H 0.03 0.61 -0.13 -0.55 8.28 8.23 1y4oA1 THR 47 HA 0.05 -0.00 0.39 -0.75 4.39 4.07 1y4oA1 THR 47 HB 0.01 -0.03 -0.03 -0.04 4.32 4.24 1y4oA1 THR 47 HG23 -0.01 0.03 -0.16 -0.04 1.22 1.04 1y4oA1 THR 48 H 0.04 0.54 -0.25 -0.55 8.28 8.06 1y4oA1 THR 48 HA 0.02 0.04 0.38 -0.75 4.39 4.08 1y4oA1 THR 48 HB 0.02 0.12 0.17 -0.04 4.32 4.59 1y4oA1 THR 48 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 1y4oA1 GLN 49 H 0.07 0.42 -0.23 -0.55 8.47 8.19 1y4oA1 GLN 49 HA -0.01 0.03 0.40 -0.75 4.36 4.02 1y4oA1 GLN 49 HB2 0.14 0.11 0.20 -0.04 2.15 2.56 1y4oA1 GLN 49 HB3 -0.09 -0.04 0.02 -0.04 2.02 1.86 1y4oA1 GLN 49 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.35 1y4oA1 GLN 49 HG3 0.04 0.35 0.10 -0.04 2.39 2.84 1y4oA1 GLN 49 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 1y4oA1 GLN 49 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.60 1y4oA1 TYR 50 H 0.30 0.57 -0.04 -0.55 8.29 8.57 1y4oA1 TYR 50 HA -0.02 -0.00 0.33 -0.75 4.56 4.11 1y4oA1 TYR 50 HB2 -0.01 0.08 0.11 -0.04 3.06 3.19 1y4oA1 TYR 50 HB3 -0.01 -0.03 -0.04 -0.04 2.98 2.86 1y4oA1 TYR 50 HD2 -0.01 0.20 0.05 -0.04 7.15 7.34 1y4oA1 TYR 50 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.73 1y4oA1 ALA 51 H 0.10 0.73 -0.11 -0.55 8.40 8.58 1y4oA1 ALA 51 HA 0.03 -0.02 0.20 -0.75 4.34 3.79 1y4oA1 ALA 51 HB3 0.00 -0.00 -0.01 -0.04 1.41 1.36 1y4oA1 ASN 52 H 0.01 0.39 -0.15 -0.55 8.53 8.23 1y4oA1 ASN 52 HA -0.00 0.11 0.49 -0.75 4.76 4.60 1y4oA1 ASN 52 HB2 -0.00 0.10 0.15 -0.04 2.88 3.09 1y4oA1 ASN 52 HB3 0.01 -0.03 0.05 -0.04 2.79 2.77 1y4oA1 ASN 52 HD21 -0.03 -0.03 0.06 -0.04 7.03 6.99 1y4oA1 ASN 52 HD22 -0.04 0.07 0.08 -0.04 7.74 7.81 1y4oA1 LEU 53 H -0.01 0.44 -0.08 -0.55 8.37 8.17 1y4oA1 LEU 53 HA 0.00 0.04 0.41 -0.75 4.35 4.05 1y4oA1 LEU 53 HB2 -0.06 0.05 0.15 -0.04 1.64 1.74 1y4oA1 LEU 53 HB3 -0.09 0.06 0.15 -0.04 1.64 1.72 1y4oA1 LEU 53 HG -0.06 -0.05 -0.21 -0.04 1.64 1.27 1y4oA1 LEU 53 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.87 1y4oA1 LEU 53 HD23 -0.17 -0.01 -0.05 -0.04 0.89 0.62 1y4oA1 MET 54 H 0.01 0.73 -0.03 -0.55 8.47 8.63 1y4oA1 MET 54 HA 0.08 -0.02 0.35 -0.75 4.52 4.18 1y4oA1 MET 54 HB2 0.06 -0.02 0.10 -0.04 2.15 2.25 1y4oA1 MET 54 HB3 0.02 0.13 0.03 -0.04 2.03 2.18 1y4oA1 MET 54 HG2 0.08 -0.01 -0.09 -0.04 2.63 2.57 1y4oA1 MET 54 HG3 0.01 -0.01 -0.15 -0.04 2.56 2.37 1y4oA1 MET 54 HE3 0.02 -0.00 -0.04 -0.04 2.10 2.04 1y4oA1 HIS 55 H 0.04 0.40 -0.42 -0.55 8.41 7.89 1y4oA1 HIS 55 HA -0.33 -0.01 0.41 -0.75 4.63 3.94 1y4oA1 HIS 55 HB2 -0.18 0.16 0.16 -0.04 3.26 3.37 1y4oA1 HIS 55 HB3 -0.08 0.18 0.16 -0.04 3.20 3.42 1y4oA1 HIS 55 HD2 -0.31 -0.09 0.03 -0.04 6.97 6.56 1y4oA1 HIS 55 HE1 0.02 -0.06 -0.02 -0.04 7.75 7.64 1y4oA1 ASN 56 H 0.04 0.46 -0.24 -0.55 8.53 8.24 1y4oA1 ASN 56 HA -0.11 0.05 0.59 -0.75 4.76 4.54 1y4oA1 ASN 56 HB2 0.03 0.14 0.18 -0.04 2.88 3.18 1y4oA1 ASN 56 HB3 0.01 -0.07 0.07 -0.04 2.79 2.76 1y4oA1 ASN 56 HD21 0.02 -0.04 0.01 -0.04 7.03 6.99 1y4oA1 ASN 56 HD22 0.04 -0.02 0.00 -0.04 7.74 7.71 1y4oA1 PHE 57 H 0.11 0.50 -0.15 -0.55 8.34 8.24 1y4oA1 PHE 57 HA -0.04 0.05 0.62 -0.75 4.62 4.49 1y4oA1 PHE 57 HB2 -0.04 0.02 0.08 -0.04 3.15 3.17 1y4oA1 PHE 57 HB3 -0.04 0.09 0.15 -0.04 3.06 3.22 1y4oA1 PHE 57 HD2 -0.02 0.03 -0.03 -0.04 7.28 7.22 1y4oA1 PHE 57 HE2 0.00 0.00 -0.04 -0.04 7.38 7.31 1y4oA1 PHE 57 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 1y4oA1 ILE 58 H -0.03 0.77 -0.09 -0.55 8.25 8.36 1y4oA1 ILE 58 HA -0.17 -0.03 0.48 -0.75 4.18 3.71 1y4oA1 ILE 58 HB -0.23 0.15 0.20 -0.04 1.89 1.97 1y4oA1 ILE 58 HG12 -0.11 -0.02 -0.08 -0.04 1.49 1.23 1y4oA1 ILE 58 HG13 0.04 -0.06 -0.01 -0.04 1.21 1.14 1y4oA1 ILE 58 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 1y4oA1 ILE 58 HD13 0.06 0.01 -0.06 -0.04 0.88 0.85 1y4oA1 LEU 59 H -0.20 0.50 -0.25 -0.55 8.37 7.87 1y4oA1 LEU 59 HA -0.12 0.03 0.41 -0.75 4.35 3.91 1y4oA1 LEU 59 HB2 -0.24 0.10 0.17 -0.04 1.64 1.64 1y4oA1 LEU 59 HB3 -0.12 0.17 0.20 -0.04 1.64 1.85 1y4oA1 LEU 59 HG -0.08 -0.02 0.04 -0.04 1.64 1.54 1y4oA1 LEU 59 HD13 -0.05 -0.00 0.02 -0.04 0.93 0.85 1y4oA1 LEU 59 HD23 -0.05 -0.02 -0.16 -0.04 0.89 0.62 1y4oA1 LYS 60 H -0.15 0.46 -0.24 -0.55 8.42 7.95 1y4oA1 LYS 60 HA -0.10 0.03 0.48 -0.75 4.32 3.99 1y4oA1 LYS 60 HB2 -0.07 0.01 0.14 -0.04 1.87 1.92 1y4oA1 LYS 60 HB3 -0.25 0.19 0.24 -0.04 1.79 1.94 1y4oA1 LYS 60 HG2 -0.10 -0.01 -0.02 -0.04 1.46 1.29 1y4oA1 LYS 60 HG3 -0.20 -0.02 -0.49 -0.04 1.46 0.70 1y4oA1 LYS 60 HD2 -0.06 -0.05 0.10 -0.04 1.69 1.63 1y4oA1 LYS 60 HD3 -0.03 0.02 0.03 -0.04 1.68 1.66 1y4oA1 LYS 60 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 1y4oA1 LYS 60 HE3 -0.05 -0.06 -0.04 -0.04 2.99 2.80 1y4oA1 ALA 61 H -0.40 0.82 -0.00 -0.55 8.40 8.27 1y4oA1 ALA 61 HA -0.24 -0.02 0.47 -0.75 4.34 3.79 1y4oA1 ALA 61 HB3 -0.31 0.03 0.12 -0.04 1.41 1.21 1y4oA1 ARG 62 H -0.12 0.69 -0.30 -0.55 8.46 8.19 1y4oA1 ARG 62 HA -0.04 -0.06 0.47 -0.75 4.34 3.95 1y4oA1 ARG 62 HB2 -0.05 0.25 0.13 -0.04 1.90 2.18 1y4oA1 ARG 62 HB3 -0.03 -0.08 0.09 -0.04 1.80 1.74 1y4oA1 ARG 62 HG2 -0.05 0.44 0.07 -0.04 1.67 2.09 1y4oA1 ARG 62 HG3 -0.01 -0.04 0.01 -0.04 1.67 1.58 1y4oA1 ARG 62 HD2 -0.01 -0.09 0.03 -0.04 3.22 3.10 1y4oA1 ARG 62 HD3 0.03 0.00 -0.02 -0.04 3.22 3.19 1y4oA1 SER 63 H -0.09 0.36 -0.52 -0.55 8.46 7.67 1y4oA1 SER 63 HA -0.04 0.07 0.33 -0.75 4.49 4.10 1y4oA1 SER 63 HB2 -0.06 0.14 0.29 -0.04 3.95 4.28 1y4oA1 SER 63 HB3 -0.03 -0.06 0.09 -0.04 3.93 3.88 1y4oA1 THR 64 H -0.07 0.58 0.02 -0.55 8.28 8.26 1y4oA1 THR 64 HA -0.03 0.05 0.27 -0.75 4.39 3.93 1y4oA1 THR 64 HB -0.06 0.04 0.12 -0.04 4.32 4.37 1y4oA1 THR 64 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.12 1y4oA1 VAL 65 H -0.05 0.57 -0.13 -0.55 8.24 8.08 1y4oA1 VAL 65 HA -0.01 0.04 0.46 -0.75 4.13 3.86 1y4oA1 VAL 65 HB -0.02 0.07 0.11 -0.04 2.12 2.24 1y4oA1 VAL 65 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.91 1y4oA1 VAL 65 HG23 0.00 -0.03 -0.07 -0.04 0.95 0.82 1y4oA1 ARG 66 H -0.02 0.32 -0.38 -0.55 8.46 7.83 1y4oA1 ARG 66 HA -0.01 0.09 0.56 -0.75 4.34 4.22 1y4oA1 ARG 66 HB2 -0.02 0.16 0.15 -0.04 1.90 2.16 1y4oA1 ARG 66 HB3 -0.01 -0.09 0.06 -0.04 1.80 1.72 1y4oA1 ARG 66 HG2 -0.01 0.01 0.09 -0.04 1.67 1.71 1y4oA1 ARG 66 HG3 -0.02 0.01 0.12 -0.04 1.67 1.74 1y4oA1 ARG 66 HD2 -0.02 0.09 0.03 -0.04 3.22 3.29 1y4oA1 ARG 66 HD3 -0.01 -0.06 0.04 -0.04 3.22 3.14 1y4oA1 GLU 67 H -0.02 0.37 -0.12 -0.55 8.60 8.29 1y4oA1 GLU 67 HA -0.01 0.00 0.40 -0.75 4.29 3.93 1y4oA1 GLU 67 HB2 -0.01 0.06 0.12 -0.04 2.09 2.21 1y4oA1 GLU 67 HB3 -0.01 -0.06 -0.01 -0.04 1.99 1.87 1y4oA1 GLU 67 HG2 -0.01 -0.06 0.00 -0.04 2.34 2.23 1y4oA1 GLU 67 HG3 -0.02 0.40 -0.15 -0.04 2.34 2.52 1y4oA1 ILE 68 H -0.01 0.28 -0.44 -0.55 8.25 7.53 1y4oA1 ILE 68 HA -0.00 -0.02 0.46 -0.75 4.18 3.86 1y4oA1 ILE 68 HB -0.00 0.12 0.14 -0.04 1.89 2.11 1y4oA1 ILE 68 HG12 -0.00 -0.09 0.05 -0.04 1.49 1.41 1y4oA1 ILE 68 HG13 -0.01 0.25 0.13 -0.04 1.21 1.55 1y4oA1 ILE 68 HG23 0.00 -0.03 -0.06 -0.04 0.93 0.80 1y4oA1 ILE 68 HD13 0.00 -0.02 0.06 -0.04 0.88 0.88 1y4oA1 ASP 69 H -0.01 0.23 -0.19 -0.55 8.40 7.89 1y4oA1 ASP 69 HA -0.00 0.10 0.25 -0.75 4.63 4.22 1y4oA1 ASP 69 HB2 -0.00 0.27 0.28 -0.04 2.71 3.21 1y4oA1 ASP 69 HB3 -0.00 -0.12 -0.17 -0.04 2.70 2.37 1y4oA1 PRO 70 HA -0.01 0.08 0.64 -0.51 4.44 4.64 1y4oA1 PRO 70 HB2 -0.01 -0.01 0.23 -0.04 2.28 2.46 1y4oA1 PRO 70 HB3 -0.01 0.01 0.13 -0.04 2.02 2.12 1y4oA1 PRO 70 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.09 1y4oA1 PRO 70 HG3 -0.01 0.06 0.11 -0.04 2.03 2.16 1y4oA1 PRO 70 HD2 -0.00 0.06 0.17 -0.04 3.68 3.87 1y4oA1 PRO 70 HD3 -0.01 0.22 0.16 -0.04 3.65 3.99 1y4oA1 GLN 71 H -0.00 0.36 0.50 -0.55 8.47 8.78 1y4oA1 GLN 71 HA -0.00 0.13 0.76 -0.75 4.36 4.50 1y4oA1 GLN 71 HB2 0.00 0.06 0.07 -0.04 2.15 2.24 1y4oA1 GLN 71 HB3 0.00 -0.07 0.05 -0.04 2.02 1.96 1y4oA1 GLN 71 HG2 -0.00 -0.01 -0.09 -0.04 2.40 2.25 1y4oA1 GLN 71 HG3 -0.00 -0.01 -0.51 -0.04 2.39 1.83 1y4oA1 GLN 71 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.87 1y4oA1 GLN 71 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 1y4oA1 ASN 72 H -0.00 0.16 0.32 -0.55 8.53 8.46 1y4oA1 ASN 72 HA 0.00 0.13 0.77 -0.75 4.76 4.91 1y4oA1 ASN 72 HB2 0.01 0.02 -0.02 -0.04 2.88 2.84 1y4oA1 ASN 72 HB3 0.01 0.04 -0.00 -0.04 2.79 2.80 1y4oA1 ASN 72 HD21 0.01 -0.03 -0.19 -0.04 7.03 6.77 1y4oA1 ASN 72 HD22 0.01 -0.01 -0.09 -0.04 7.74 7.61 1y4oA1 ASP 73 H 0.00 0.24 0.18 -0.55 8.40 8.27 1y4oA1 ASP 73 HA -0.00 0.21 0.70 -0.75 4.63 4.78 1y4oA1 ASP 73 HB2 -0.01 0.04 -0.06 -0.04 2.71 2.64 1y4oA1 ASP 73 HB3 -0.01 0.01 -0.03 -0.04 2.70 2.62 1y4oA1 LEU 74 H -0.00 0.16 0.08 -0.55 8.37 8.06 1y4oA1 LEU 74 HA 0.02 0.01 0.27 -0.75 4.35 3.90 1y4oA1 LEU 74 HB2 0.00 0.02 0.07 -0.04 1.64 1.69 1y4oA1 LEU 74 HB3 0.02 0.04 0.10 -0.04 1.64 1.75 1y4oA1 LEU 74 HG 0.05 -0.02 -0.26 -0.04 1.64 1.36 1y4oA1 LEU 74 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 1y4oA1 LEU 74 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.78 1y4oA1 THR 75 H 0.05 0.07 0.29 -0.55 8.28 8.14 1y4oA1 THR 75 HA -0.11 0.25 0.93 -0.75 4.39 4.71 1y4oA1 THR 75 HB 0.16 -0.05 0.16 -0.04 4.32 4.54 1y4oA1 THR 75 HG23 -0.03 -0.01 0.01 -0.04 1.22 1.14 1y4oA1 PHE 76 H 0.16 0.09 0.21 -0.55 8.34 8.26 1y4oA1 PHE 76 HA 0.07 0.19 0.74 -0.75 4.62 4.87 1y4oA1 PHE 76 HB2 0.04 -0.04 0.06 -0.04 3.15 3.17 1y4oA1 PHE 76 HB3 0.05 -0.03 -0.07 -0.04 3.06 2.97 1y4oA1 PHE 76 HD2 0.04 -0.05 -0.14 -0.04 7.28 7.08 1y4oA1 PHE 76 HE2 0.03 -0.03 -0.05 -0.04 7.38 7.29 1y4oA1 PHE 76 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 1y4oA1 LEU 77 H 0.20 0.89 0.24 -0.55 8.37 9.15 1y4oA1 LEU 77 HA 0.14 0.16 0.98 -0.75 4.35 4.87 1y4oA1 LEU 77 HB2 0.09 -0.00 -0.02 -0.04 1.64 1.67 1y4oA1 LEU 77 HB3 0.14 0.03 0.19 -0.04 1.64 1.96 1y4oA1 LEU 77 HG 0.18 -0.03 -0.12 -0.04 1.64 1.62 1y4oA1 LEU 77 HD13 0.11 0.00 0.01 -0.04 0.93 1.01 1y4oA1 LEU 77 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.88 1y4oA1 ARG 78 H 0.13 0.25 -0.01 -0.55 8.46 8.28 1y4oA1 ARG 78 HA 0.12 0.14 1.41 -0.75 4.34 5.26 1y4oA1 ARG 78 HB2 0.06 0.03 -0.06 -0.04 1.90 1.88 1y4oA1 ARG 78 HB3 0.13 -0.03 -0.03 -0.04 1.80 1.82 1y4oA1 ARG 78 HG2 0.11 -0.03 -0.09 -0.04 1.67 1.63 1y4oA1 ARG 78 HG3 0.05 0.03 0.08 -0.04 1.67 1.78 1y4oA1 ARG 78 HD2 -0.10 0.02 -0.04 -0.04 3.22 3.07 1y4oA1 ARG 78 HD3 -0.03 -0.00 -0.06 -0.04 3.22 3.09 1y4oA1 ILE 79 H 0.09 0.72 0.39 -0.55 8.25 8.90 1y4oA1 ILE 79 HA 0.06 0.13 0.81 -0.75 4.18 4.43 1y4oA1 ILE 79 HB 0.06 0.04 0.18 -0.04 1.89 2.14 1y4oA1 ILE 79 HG12 0.12 0.03 -0.16 -0.04 1.49 1.44 1y4oA1 ILE 79 HG13 0.13 0.01 -0.19 -0.04 1.21 1.12 1y4oA1 ILE 79 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.77 1y4oA1 ILE 79 HD13 0.12 -0.00 -0.05 -0.04 0.88 0.90 1y4oA1 ARG 80 H 0.03 0.25 0.22 -0.55 8.46 8.41 1y4oA1 ARG 80 HA 0.02 0.05 1.16 -0.75 4.34 4.82 1y4oA1 ARG 80 HB2 0.02 0.02 0.05 -0.04 1.90 1.94 1y4oA1 ARG 80 HB3 0.01 0.03 0.04 -0.04 1.80 1.85 1y4oA1 ARG 80 HG2 0.02 -0.01 -0.34 -0.04 1.67 1.30 1y4oA1 ARG 80 HG3 0.03 0.05 -0.16 -0.04 1.67 1.55 1y4oA1 ARG 80 HD2 0.01 0.01 -0.09 -0.04 3.22 3.10 1y4oA1 ARG 80 HD3 0.01 0.00 -0.06 -0.04 3.22 3.13 1y4oA1 SER 81 H 0.02 0.38 0.29 -0.55 8.46 8.60 1y4oA1 SER 81 HA 0.01 0.21 0.94 -0.75 4.49 4.89 1y4oA1 SER 81 HB2 0.02 0.20 0.11 -0.04 3.95 4.23 1y4oA1 SER 81 HB3 0.01 -0.20 0.20 -0.04 3.93 3.90 1y4oA1 LYS 82 H 0.01 0.10 0.17 -0.55 8.42 8.14 1y4oA1 LYS 82 HA 0.01 0.15 0.53 -0.75 4.32 4.25 1y4oA1 LYS 82 HB2 0.01 -0.09 0.18 -0.04 1.87 1.93 1y4oA1 LYS 82 HB3 0.00 0.06 0.03 -0.04 1.79 1.84 1y4oA1 LYS 82 HG2 0.00 0.05 0.02 -0.04 1.46 1.49 1y4oA1 LYS 82 HG3 0.00 -0.05 0.08 -0.04 1.46 1.45 1y4oA1 LYS 82 HD2 0.00 -0.01 0.05 -0.04 1.69 1.68 1y4oA1 LYS 82 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1y4oA1 LYS 82 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1y4oA1 LYS 82 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1y4oA1 LYS 83 H 0.01 0.01 0.09 -0.55 8.42 7.97 1y4oA1 LYS 83 HA 0.01 0.09 0.43 -0.75 4.32 4.09 1y4oA1 LYS 83 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 1y4oA1 LYS 83 HB3 0.02 -0.05 0.10 -0.04 1.79 1.82 1y4oA1 LYS 83 HG2 0.01 0.03 -0.24 -0.04 1.46 1.23 1y4oA1 LYS 83 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 1y4oA1 LYS 83 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 1y4oA1 LYS 83 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.62 1y4oA1 LYS 83 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.94 1y4oA1 LYS 83 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 1y4oA1 ASN 84 H 0.01 0.06 -0.19 -0.55 8.53 7.88 1y4oA1 ASN 84 HA 0.00 0.18 0.60 -0.75 4.76 4.79 1y4oA1 ASN 84 HB2 -0.01 0.09 0.15 -0.04 2.88 3.06 1y4oA1 ASN 84 HB3 -0.01 0.10 -0.22 -0.04 2.79 2.62 1y4oA1 ASN 84 HD21 -0.01 0.36 -0.32 -0.04 7.03 7.02 1y4oA1 ASN 84 HD22 0.01 -0.07 -0.25 -0.04 7.74 7.38 1y4oA1 GLU 85 H 0.00 0.84 0.40 -0.55 8.60 9.29 1y4oA1 GLU 85 HA 0.02 0.01 1.05 -0.75 4.29 4.61 1y4oA1 GLU 85 HB2 0.01 -0.01 -0.17 -0.04 2.09 1.87 1y4oA1 GLU 85 HB3 0.01 -0.09 -0.06 -0.04 1.99 1.81 1y4oA1 GLU 85 HG2 0.03 0.02 -0.19 -0.04 2.34 2.16 1y4oA1 GLU 85 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 1y4oA1 ILE 86 H 0.04 0.92 0.33 -0.55 8.25 8.99 1y4oA1 ILE 86 HA 0.03 0.16 0.91 -0.75 4.18 4.52 1y4oA1 ILE 86 HB 0.07 -0.01 0.18 -0.04 1.89 2.09 1y4oA1 ILE 86 HG12 0.02 0.04 -0.17 -0.04 1.49 1.35 1y4oA1 ILE 86 HG13 0.05 -0.07 -0.47 -0.04 1.21 0.69 1y4oA1 ILE 86 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.84 1y4oA1 ILE 86 HD13 0.21 -0.01 -0.10 -0.04 0.88 0.94 1y4oA1 MET 87 H 0.05 0.69 0.23 -0.55 8.47 8.89 1y4oA1 MET 87 HA 0.10 0.02 0.92 -0.75 4.52 4.80 1y4oA1 MET 87 HB2 0.06 0.02 0.07 -0.04 2.15 2.25 1y4oA1 MET 87 HB3 0.09 -0.05 0.15 -0.04 2.03 2.18 1y4oA1 MET 87 HG2 0.06 -0.03 -0.05 -0.04 2.63 2.58 1y4oA1 MET 87 HG3 0.07 0.01 -0.07 -0.04 2.56 2.54 1y4oA1 MET 87 HE3 0.23 -0.01 -0.38 -0.04 2.10 1.91 1y4oA1 VAL 88 H 0.16 0.47 0.28 -0.55 8.24 8.59 1y4oA1 VAL 88 HA 0.16 0.20 0.94 -0.75 4.13 4.68 1y4oA1 VAL 88 HB 0.15 0.15 0.23 -0.04 2.12 2.61 1y4oA1 VAL 88 HG13 0.17 -0.02 -0.25 -0.04 0.97 0.83 1y4oA1 VAL 88 HG23 0.11 -0.01 -0.21 -0.04 0.95 0.80 1y4oA1 ALA 89 H 0.18 0.66 0.12 -0.55 8.40 8.81 1y4oA1 ALA 89 HA -0.05 0.19 1.06 -0.75 4.34 4.78 1y4oA1 ALA 89 HB3 -0.08 -0.01 0.09 -0.04 1.41 1.36 1y4oA1 PRO 90 HA -0.63 0.03 0.58 -0.51 4.44 3.91 1y4oA1 PRO 90 HB2 -0.10 0.16 0.01 -0.04 2.28 2.31 1y4oA1 PRO 90 HB3 0.05 0.02 0.01 -0.04 2.02 2.06 1y4oA1 PRO 90 HG2 0.04 -0.02 -0.36 -0.04 2.03 1.65 1y4oA1 PRO 90 HG3 0.25 -0.01 -0.13 -0.04 2.03 2.10 1y4oA1 PRO 90 HD2 -0.17 0.47 -0.30 -0.04 3.68 3.64 1y4oA1 PRO 90 HD3 0.08 0.16 0.00 -0.04 3.65 3.86 1y4oA1 ASP 91 H -0.74 0.52 0.33 -0.55 8.40 7.96 1y4oA1 ASP 91 HA -0.19 0.23 0.88 -0.75 4.63 4.80 1y4oA1 ASP 91 HB2 -0.13 0.07 -0.12 -0.04 2.71 2.48 1y4oA1 ASP 91 HB3 -0.12 0.02 -0.06 -0.04 2.70 2.50 1y4oA1 LYS 92 H -0.12 0.13 0.15 -0.55 8.42 8.03 1y4oA1 LYS 92 HA -0.08 0.13 0.38 -0.75 4.32 4.00 1y4oA1 LYS 92 HB2 -0.06 -0.19 0.18 -0.04 1.87 1.75 1y4oA1 LYS 92 HB3 -0.07 0.08 0.09 -0.04 1.79 1.84 1y4oA1 LYS 92 HG2 -0.08 0.11 0.12 -0.04 1.46 1.57 1y4oA1 LYS 92 HG3 -0.10 -0.08 0.20 -0.04 1.46 1.44 1y4oA1 LYS 92 HD2 -0.15 -0.08 0.07 -0.04 1.69 1.49 1y4oA1 LYS 92 HD3 -0.18 0.07 0.06 -0.04 1.68 1.59 1y4oA1 LYS 92 HE2 -0.41 0.02 0.07 -0.04 2.99 2.63 1y4oA1 LYS 92 HE3 -0.11 0.08 0.07 -0.04 2.99 2.98 1y4oA1 ASP 93 H -0.00 -0.11 -0.02 -0.55 8.40 7.72 1y4oA1 ASP 93 HA 0.00 0.26 0.90 -0.75 4.63 5.04 1y4oA1 ASP 93 HB2 0.24 -0.05 0.03 -0.04 2.71 2.89 1y4oA1 ASP 93 HB3 0.08 -0.02 0.08 -0.04 2.70 2.80 1y4oA1 TYR 94 H 0.10 -0.18 -0.00 -0.55 8.29 7.65 1y4oA1 TYR 94 HA -0.01 0.19 0.92 -0.75 4.56 4.91 1y4oA1 TYR 94 HB2 -0.08 -0.09 0.04 -0.04 3.06 2.90 1y4oA1 TYR 94 HB3 -0.02 0.06 0.03 -0.04 2.98 3.02 1y4oA1 TYR 94 HD2 -0.02 -0.09 -0.16 -0.04 7.15 6.84 1y4oA1 TYR 94 HE2 -0.01 0.01 -0.07 -0.04 6.85 6.74 1y4oA1 PHE 95 H 0.20 0.71 0.28 -0.55 8.34 8.98 1y4oA1 PHE 95 HA 0.06 0.33 0.56 -0.75 4.62 4.81 1y4oA1 PHE 95 HB2 0.04 -0.02 0.00 -0.04 3.15 3.14 1y4oA1 PHE 95 HB3 0.07 -0.02 -0.12 -0.04 3.06 2.94 1y4oA1 PHE 95 HD2 0.05 -0.04 -0.42 -0.04 7.28 6.82 1y4oA1 PHE 95 HE2 0.11 -0.00 -0.06 -0.04 7.38 7.39 1y4oA1 PHE 95 HZ 0.04 0.02 -0.04 -0.04 7.32 7.31 1y4oA1 LEU 96 H 0.13 0.62 0.16 -0.55 8.37 8.73 1y4oA1 LEU 96 HA 0.14 0.11 1.02 -0.75 4.35 4.87 1y4oA1 LEU 96 HB2 0.09 0.00 0.20 -0.04 1.64 1.89 1y4oA1 LEU 96 HB3 0.10 0.04 -0.00 -0.04 1.64 1.73 1y4oA1 LEU 96 HG 0.08 -0.01 -0.05 -0.04 1.64 1.62 1y4oA1 LEU 96 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 1y4oA1 LEU 96 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 1y4oA1 ILE 97 H 0.12 0.41 0.30 -0.55 8.25 8.53 1y4oA1 ILE 97 HA 0.11 0.50 1.21 -0.75 4.18 5.26 1y4oA1 ILE 97 HB 0.07 0.31 0.29 -0.04 1.89 2.52 1y4oA1 ILE 97 HG12 0.12 -0.02 -0.13 -0.04 1.49 1.43 1y4oA1 ILE 97 HG13 0.17 -0.04 -0.29 -0.04 1.21 1.01 1y4oA1 ILE 97 HG23 0.05 -0.03 -0.15 -0.04 0.93 0.76 1y4oA1 ILE 97 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.75 1y4oA1 VAL 98 H 0.07 0.71 0.32 -0.55 8.24 8.80 1y4oA1 VAL 98 HA 0.02 0.07 1.02 -0.75 4.13 4.48 1y4oA1 VAL 98 HB 0.05 0.02 -0.19 -0.04 2.12 1.95 1y4oA1 VAL 98 HG13 0.06 0.01 -0.04 -0.04 0.97 0.95 1y4oA1 VAL 98 HG23 0.02 0.00 -0.19 -0.04 0.95 0.74 1y4oA1 ILE 99 H -0.02 0.73 0.31 -0.55 8.25 8.72 1y4oA1 ILE 99 HA -0.02 0.43 1.23 -0.75 4.18 5.07 1y4oA1 ILE 99 HB -0.09 0.01 0.30 -0.04 1.89 2.07 1y4oA1 ILE 99 HG12 -0.10 0.09 0.07 -0.04 1.49 1.52 1y4oA1 ILE 99 HG13 -0.11 -0.07 -0.07 -0.04 1.21 0.92 1y4oA1 ILE 99 HG23 -0.07 0.01 -0.04 -0.04 0.93 0.78 1y4oA1 ILE 99 HD13 -0.44 -0.02 -0.05 -0.04 0.88 0.33 1y4oA1 GLN 100 H -0.00 0.45 0.29 -0.55 8.47 8.65 1y4oA1 GLN 100 HA -0.00 0.06 0.96 -0.75 4.36 4.61 1y4oA1 GLN 100 HB2 0.01 -0.03 -0.28 -0.04 2.15 1.81 1y4oA1 GLN 100 HB3 0.01 -0.04 -0.11 -0.04 2.02 1.83 1y4oA1 GLN 100 HG2 0.00 0.27 -0.04 -0.04 2.40 2.60 1y4oA1 GLN 100 HG3 0.00 -0.04 -0.57 -0.04 2.39 1.74 1y4oA1 GLN 100 HE21 0.00 0.04 -0.10 -0.04 6.97 6.88 1y4oA1 GLN 100 HE22 0.00 -0.04 -0.07 -0.04 7.69 7.54 1y4oA1 ASN 101 H -0.00 0.65 0.24 -0.55 8.53 8.88 1y4oA1 ASN 101 HA -0.00 0.18 0.96 -0.75 4.76 5.15 1y4oA1 ASN 101 HB2 -0.00 -0.02 0.18 -0.04 2.88 2.99 1y4oA1 ASN 101 HB3 -0.00 0.02 -0.02 -0.04 2.79 2.75 1y4oA1 ASN 101 HD21 -0.00 0.31 0.13 -0.04 7.03 7.43 1y4oA1 ASN 101 HD22 -0.00 -0.03 -0.03 -0.04 7.74 7.63 1y4oA1 PRO 102 HA 0.00 0.05 0.39 -0.51 4.44 4.38 1y4oA1 PRO 102 HB2 0.01 -0.00 0.03 -0.04 2.28 2.27 1y4oA1 PRO 102 HB3 0.01 -0.08 -0.00 -0.04 2.02 1.90 1y4oA1 PRO 102 HG2 0.00 0.00 0.07 -0.04 2.03 2.07 1y4oA1 PRO 102 HG3 0.01 0.39 -0.07 -0.04 2.03 2.31 1y4oA1 PRO 102 HD2 0.00 0.15 0.07 -0.04 3.68 3.86 1y4oA1 PRO 102 HD3 0.00 0.01 0.01 -0.04 3.65 3.64 1y4oA1 THR 103 H 0.00 0.35 0.23 -0.55 8.28 8.32 1y4oA1 THR 103 HA 0.00 0.09 0.57 -0.75 4.39 4.29 1y4oA1 THR 103 HB -0.00 -0.10 -0.00 -0.04 4.32 4.17 1y4oA1 THR 103 HG23 -0.00 0.07 -0.02 -0.04 1.22 1.23 1y4oA1 GLU 104 H 0.00 0.27 0.07 -0.55 8.60 8.39 1y4oA1 GLU 104 HA -0.00 0.18 0.39 -0.75 4.29 4.11 1y4oA1 GLU 104 HB2 0.00 -0.01 0.09 -0.04 2.09 2.12 1y4oA1 GLU 104 HB3 0.00 0.01 0.05 -0.04 1.99 2.00 1y4oA1 GLU 104 HG2 0.00 0.03 -0.07 -0.04 2.34 2.26 1y4oA1 GLU 104 HG3 0.00 0.08 -0.01 -0.04 2.34 2.37