============================================================================= 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 23.808 -4.608 -12.749 -99.200 -91.000 HIS 3 0.900 22.394 3.132 -11.282 -99.200 -91.000 HIS 4 0.900 25.702 -0.156 -5.089 -99.200 -91.000 HIS 5 0.900 22.108 9.388 -5.425 -99.200 -91.000 HIS 6 0.900 23.201 3.399 -0.148 -99.200 -91.000 HIS 7 0.900 20.626 12.851 1.631 -99.200 -91.000 TYR 50 0.840 5.242 -12.767 -3.759 -99.200 -91.000 HIS 55 0.900 12.440 -3.663 -11.044 -99.200 -91.000 PHE 57 1.000 1.184 -2.615 -8.503 -99.200 -91.000 PHE 76 1.000 7.524 2.473 3.775 -99.200 -91.000 TYR 94 0.840 19.506 -1.605 0.409 -99.200 -91.000 PHE 95 1.000 11.059 -3.480 -5.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y4oA4 GLY 1 HA2 -0.03 0.04 0.21 -0.51 4.01 3.72 1y4oA4 GLY 1 HA3 -0.31 -0.03 0.20 -0.51 4.01 3.37 1y4oA4 HIS 2 H -0.40 0.09 0.11 -0.55 8.41 7.67 1y4oA4 HIS 2 HA -0.09 -0.04 0.30 -0.75 4.63 4.04 1y4oA4 HIS 2 HB2 0.05 0.22 -0.03 -0.04 3.26 3.46 1y4oA4 HIS 2 HB3 0.02 -0.05 0.20 -0.04 3.20 3.33 1y4oA4 HIS 2 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.91 1y4oA4 HIS 2 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.69 1y4oA4 HIS 3 H -0.38 0.12 -0.32 -0.55 8.41 7.27 1y4oA4 HIS 3 HA -0.00 0.10 0.77 -0.75 4.63 4.75 1y4oA4 HIS 3 HB2 0.03 -0.01 -0.00 -0.04 3.26 3.24 1y4oA4 HIS 3 HB3 0.02 0.11 -0.18 -0.04 3.20 3.11 1y4oA4 HIS 3 HD2 -0.00 -0.04 -0.26 -0.04 6.97 6.62 1y4oA4 HIS 3 HE1 0.00 0.02 0.02 -0.04 7.75 7.74 1y4oA4 HIS 4 H 0.23 0.20 0.15 -0.55 8.41 8.45 1y4oA4 HIS 4 HA 0.13 0.16 0.86 -0.75 4.63 5.02 1y4oA4 HIS 4 HB2 0.13 0.04 0.04 -0.04 3.26 3.42 1y4oA4 HIS 4 HB3 0.26 -0.07 -0.01 -0.04 3.20 3.35 1y4oA4 HIS 4 HD2 0.16 -0.04 -0.04 -0.04 6.97 7.01 1y4oA4 HIS 4 HE1 0.03 0.05 -0.10 -0.04 7.75 7.69 1y4oA4 HIS 5 H 0.36 0.15 0.04 -0.55 8.41 8.41 1y4oA4 HIS 5 HA 0.18 0.14 0.60 -0.75 4.63 4.79 1y4oA4 HIS 5 HB2 0.14 0.17 -0.24 -0.04 3.26 3.29 1y4oA4 HIS 5 HB3 0.08 -0.06 0.06 -0.04 3.20 3.23 1y4oA4 HIS 5 HD2 0.07 0.05 0.04 -0.04 6.97 7.10 1y4oA4 HIS 5 HE1 -0.00 0.02 -0.04 -0.04 7.75 7.68 1y4oA4 HIS 6 H 0.12 0.29 0.08 -0.55 8.41 8.37 1y4oA4 HIS 6 HA -0.02 -0.01 1.23 -0.75 4.63 5.07 1y4oA4 HIS 6 HB2 0.02 0.09 0.05 -0.04 3.26 3.39 1y4oA4 HIS 6 HB3 0.00 0.03 -0.09 -0.04 3.20 3.10 1y4oA4 HIS 6 HD2 0.17 -0.14 -0.31 -0.04 6.97 6.64 1y4oA4 HIS 6 HE1 0.30 0.06 -0.05 -0.04 7.75 8.01 1y4oA4 HIS 7 H -0.06 -0.24 0.16 -0.55 8.41 7.72 1y4oA4 HIS 7 HA -0.04 0.15 0.37 -0.75 4.63 4.36 1y4oA4 HIS 7 HB2 -0.11 0.25 0.19 -0.04 3.26 3.55 1y4oA4 HIS 7 HB3 -0.16 -0.09 0.02 -0.04 3.20 2.93 1y4oA4 HIS 7 HD2 -0.04 -0.03 -0.20 -0.04 6.97 6.66 1y4oA4 HIS 7 HE1 -0.01 0.04 0.00 -0.04 7.75 7.73 1y4oA4 LEU 8 H 0.02 0.30 0.17 -0.55 8.37 8.32 1y4oA4 LEU 8 HA 0.00 0.20 0.57 -0.75 4.35 4.36 1y4oA4 LEU 8 HB2 0.03 0.11 0.16 -0.04 1.64 1.89 1y4oA4 LEU 8 HB3 -0.03 -0.02 0.17 -0.04 1.64 1.71 1y4oA4 LEU 8 HG -0.01 0.10 0.04 -0.04 1.64 1.73 1y4oA4 LEU 8 HD13 -0.09 -0.02 -0.08 -0.04 0.93 0.70 1y4oA4 LEU 8 HD23 -0.03 0.02 0.10 -0.04 0.89 0.94 1y4oA4 GLU 9 H -0.15 -0.16 -0.01 -0.55 8.60 7.74 1y4oA4 GLU 9 HA -0.19 0.19 0.95 -0.75 4.29 4.49 1y4oA4 GLU 9 HB2 -0.83 0.08 0.17 -0.04 2.09 1.47 1y4oA4 GLU 9 HB3 -0.39 0.04 0.18 -0.04 1.99 1.78 1y4oA4 GLU 9 HG2 -0.17 0.06 -0.01 -0.04 2.34 2.18 1y4oA4 GLU 9 HG3 -0.18 0.01 0.03 -0.04 2.34 2.16 1y4oA4 ALA 10 H -0.09 0.28 -0.53 -0.55 8.40 7.52 1y4oA4 ALA 10 HA -0.03 0.11 0.65 -0.75 4.34 4.32 1y4oA4 ALA 10 HB3 -0.09 0.07 0.07 -0.04 1.41 1.42 1y4oA4 GLU 11 H -0.10 0.20 -0.24 -0.55 8.60 7.91 1y4oA4 GLU 11 HA -0.06 0.09 0.38 -0.75 4.29 3.94 1y4oA4 GLU 11 HB2 -0.07 -0.01 0.20 -0.04 2.09 2.17 1y4oA4 GLU 11 HB3 -0.09 0.32 0.29 -0.04 1.99 2.46 1y4oA4 GLU 11 HG2 -0.07 -0.01 -0.09 -0.04 2.34 2.13 1y4oA4 GLU 11 HG3 -0.03 -0.01 0.06 -0.04 2.34 2.32 1y4oA4 VAL 12 H -0.15 0.14 -0.17 -0.55 8.24 7.51 1y4oA4 VAL 12 HA -0.18 0.11 0.38 -0.75 4.13 3.70 1y4oA4 VAL 12 HB -0.36 0.07 0.19 -0.04 2.12 1.98 1y4oA4 VAL 12 HG13 -0.46 -0.00 -0.13 -0.04 0.97 0.33 1y4oA4 VAL 12 HG23 -0.19 0.04 0.06 -0.04 0.95 0.82 1y4oA4 GLU 13 H -0.20 0.57 -0.14 -0.55 8.60 8.29 1y4oA4 GLU 13 HA -0.20 0.02 0.33 -0.75 4.29 3.69 1y4oA4 GLU 13 HB2 -0.05 0.08 0.12 -0.04 2.09 2.20 1y4oA4 GLU 13 HB3 -0.03 0.01 0.03 -0.04 1.99 1.96 1y4oA4 GLU 13 HG2 -0.06 -0.04 0.04 -0.04 2.34 2.24 1y4oA4 GLU 13 HG3 -0.09 0.37 0.20 -0.04 2.34 2.79 1y4oA4 GLU 14 H -0.07 0.42 -0.45 -0.55 8.60 7.95 1y4oA4 GLU 14 HA -0.02 0.04 0.42 -0.75 4.29 3.98 1y4oA4 GLU 14 HB2 -0.03 0.07 0.10 -0.04 2.09 2.18 1y4oA4 GLU 14 HB3 -0.03 0.16 0.12 -0.04 1.99 2.20 1y4oA4 GLU 14 HG2 -0.00 -0.02 -0.15 -0.04 2.34 2.12 1y4oA4 GLU 14 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1y4oA4 THR 15 H -0.04 0.41 -0.20 -0.55 8.28 7.90 1y4oA4 THR 15 HA 0.05 0.04 0.46 -0.75 4.39 4.19 1y4oA4 THR 15 HB -0.03 0.07 0.16 -0.04 4.32 4.48 1y4oA4 THR 15 HG23 0.21 -0.02 -0.07 -0.04 1.22 1.30 1y4oA4 LEU 16 H -0.05 0.55 -0.24 -0.55 8.37 8.08 1y4oA4 LEU 16 HA 0.03 0.02 0.33 -0.75 4.35 3.97 1y4oA4 LEU 16 HB2 -0.04 -0.03 0.02 -0.04 1.64 1.55 1y4oA4 LEU 16 HB3 -0.02 0.14 0.09 -0.04 1.64 1.81 1y4oA4 LEU 16 HG 0.13 -0.02 -0.05 -0.04 1.64 1.65 1y4oA4 LEU 16 HD13 0.05 0.00 -0.19 -0.04 0.93 0.76 1y4oA4 LEU 16 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.88 1y4oA4 LYS 17 H -0.00 0.35 -0.45 -0.55 8.42 7.76 1y4oA4 LYS 17 HA 0.01 0.03 0.32 -0.75 4.32 3.93 1y4oA4 LYS 17 HB2 -0.00 0.08 0.15 -0.04 1.87 2.06 1y4oA4 LYS 17 HB3 0.00 0.19 0.18 -0.04 1.79 2.12 1y4oA4 LYS 17 HG2 0.00 -0.00 -0.19 -0.04 1.46 1.22 1y4oA4 LYS 17 HG3 0.01 -0.02 0.01 -0.04 1.46 1.41 1y4oA4 LYS 17 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1y4oA4 LYS 17 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 1y4oA4 LYS 17 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1y4oA4 LYS 17 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.96 1y4oA4 ARG 18 H 0.01 0.48 -0.11 -0.55 8.46 8.30 1y4oA4 ARG 18 HA 0.01 0.07 0.44 -0.75 4.34 4.11 1y4oA4 ARG 18 HB2 0.00 -0.04 0.03 -0.04 1.90 1.85 1y4oA4 ARG 18 HB3 0.01 0.01 0.08 -0.04 1.80 1.86 1y4oA4 ARG 18 HG2 0.03 0.13 0.22 -0.04 1.67 2.02 1y4oA4 ARG 18 HG3 0.03 -0.01 -0.14 -0.04 1.67 1.51 1y4oA4 ARG 18 HD2 0.07 -0.04 -0.01 -0.04 3.22 3.20 1y4oA4 ARG 18 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.10 1y4oA4 LEU 19 H 0.03 0.45 -0.42 -0.55 8.37 7.88 1y4oA4 LEU 19 HA 0.03 0.00 0.41 -0.75 4.35 4.03 1y4oA4 LEU 19 HB2 0.04 0.18 0.08 -0.04 1.64 1.90 1y4oA4 LEU 19 HB3 0.04 -0.09 -0.02 -0.04 1.64 1.53 1y4oA4 LEU 19 HG 0.06 0.51 -0.04 -0.04 1.64 2.13 1y4oA4 LEU 19 HD13 0.07 -0.04 -0.14 -0.04 0.93 0.78 1y4oA4 LEU 19 HD23 0.08 -0.03 -0.10 -0.04 0.89 0.80 1y4oA4 GLN 20 H 0.02 0.46 -0.29 -0.55 8.47 8.12 1y4oA4 GLN 20 HA 0.02 0.09 0.65 -0.75 4.36 4.35 1y4oA4 GLN 20 HB2 0.02 0.14 0.10 -0.04 2.15 2.36 1y4oA4 GLN 20 HB3 0.02 -0.05 0.11 -0.04 2.02 2.05 1y4oA4 GLN 20 HG2 0.02 -0.06 -0.04 -0.04 2.40 2.29 1y4oA4 GLN 20 HG3 0.03 0.14 0.00 -0.04 2.39 2.52 1y4oA4 GLN 20 HE21 0.03 -0.04 -0.07 -0.04 6.97 6.85 1y4oA4 GLN 20 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.62 1y4oA4 SER 21 H 0.01 0.24 -0.79 -0.55 8.46 7.37 1y4oA4 SER 21 HA 0.00 0.14 0.73 -0.75 4.49 4.61 1y4oA4 SER 21 HB2 0.00 0.02 0.13 -0.04 3.95 4.07 1y4oA4 SER 21 HB3 0.00 -0.09 0.16 -0.04 3.93 3.96 1y4oA4 GLN 22 H 0.01 0.29 -0.48 -0.55 8.47 7.75 1y4oA4 GLN 22 HA -0.00 0.13 1.06 -0.75 4.36 4.79 1y4oA4 GLN 22 HB2 -0.00 -0.15 0.04 -0.04 2.15 2.00 1y4oA4 GLN 22 HB3 -0.00 0.06 -0.01 -0.04 2.02 2.03 1y4oA4 GLN 22 HG2 0.01 0.17 0.21 -0.04 2.40 2.74 1y4oA4 GLN 22 HG3 0.01 -0.05 0.16 -0.04 2.39 2.47 1y4oA4 GLN 22 HE21 0.01 -0.06 -0.06 -0.04 6.97 6.82 1y4oA4 GLN 22 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.56 1y4oA4 LYS 23 H -0.00 0.24 0.05 -0.55 8.42 8.15 1y4oA4 LYS 23 HA 0.00 0.14 0.25 -0.75 4.32 3.96 1y4oA4 LYS 23 HB2 -0.00 0.04 0.09 -0.04 1.87 1.95 1y4oA4 LYS 23 HB3 -0.00 0.04 0.09 -0.04 1.79 1.87 1y4oA4 LYS 23 HG2 -0.00 0.02 -0.29 -0.04 1.46 1.15 1y4oA4 LYS 23 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.40 1y4oA4 LYS 23 HD2 -0.00 0.08 0.06 -0.04 1.69 1.79 1y4oA4 LYS 23 HD3 -0.00 -0.23 0.07 -0.04 1.68 1.48 1y4oA4 LYS 23 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1y4oA4 LYS 23 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1y4oA4 GLY 24 H -0.00 0.02 -0.58 -0.55 8.43 7.33 1y4oA4 GLY 24 HA2 -0.00 0.10 0.39 -0.51 4.01 3.99 1y4oA4 GLY 24 HA3 -0.00 -0.03 0.29 -0.51 4.01 3.75 1y4oA4 VAL 25 H -0.00 0.39 -0.38 -0.55 8.24 7.70 1y4oA4 VAL 25 HA -0.01 -0.00 0.63 -0.75 4.13 4.00 1y4oA4 VAL 25 HB -0.00 -0.11 -0.14 -0.04 2.12 1.83 1y4oA4 VAL 25 HG13 0.01 -0.00 -0.05 -0.04 0.97 0.88 1y4oA4 VAL 25 HG23 0.00 0.10 -0.01 -0.04 0.95 1.01 1y4oA4 GLN 26 H -0.01 0.77 0.57 -0.55 8.47 9.25 1y4oA4 GLN 26 HA -0.01 0.17 0.83 -0.75 4.36 4.60 1y4oA4 GLN 26 HB2 -0.02 0.01 0.02 -0.04 2.15 2.12 1y4oA4 GLN 26 HB3 -0.01 -0.05 0.07 -0.04 2.02 1.99 1y4oA4 GLN 26 HG2 -0.01 0.02 -0.02 -0.04 2.40 2.36 1y4oA4 GLN 26 HG3 -0.01 0.01 -0.07 -0.04 2.39 2.29 1y4oA4 GLN 26 HE21 -0.01 0.02 -0.63 -0.04 6.97 6.31 1y4oA4 GLN 26 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.61 1y4oA4 GLY 27 H -0.02 0.37 0.23 -0.55 8.43 8.46 1y4oA4 GLY 27 HA2 -0.01 0.13 0.55 -0.51 4.01 4.17 1y4oA4 GLY 27 HA3 -0.03 -0.01 0.22 -0.51 4.01 3.69 1y4oA4 ILE 28 H 0.00 0.16 0.06 -0.55 8.25 7.92 1y4oA4 ILE 28 HA 0.01 0.17 0.96 -0.75 4.18 4.57 1y4oA4 ILE 28 HB 0.02 -0.07 0.09 -0.04 1.89 1.88 1y4oA4 ILE 28 HG12 0.02 0.10 -0.13 -0.04 1.49 1.43 1y4oA4 ILE 28 HG13 0.01 -0.06 -0.15 -0.04 1.21 0.97 1y4oA4 ILE 28 HG23 0.04 0.01 -0.19 -0.04 0.93 0.74 1y4oA4 ILE 28 HD13 0.02 0.02 -0.09 -0.04 0.88 0.79 1y4oA4 ILE 29 H 0.02 0.65 0.29 -0.55 8.25 8.66 1y4oA4 ILE 29 HA 0.02 0.14 1.12 -0.75 4.18 4.71 1y4oA4 ILE 29 HB 0.00 0.18 0.30 -0.04 1.89 2.34 1y4oA4 ILE 29 HG12 -0.02 -0.06 -0.12 -0.04 1.49 1.26 1y4oA4 ILE 29 HG13 -0.05 -0.05 -0.27 -0.04 1.21 0.80 1y4oA4 ILE 29 HG23 0.02 -0.01 -0.02 -0.04 0.93 0.87 1y4oA4 ILE 29 HD13 -0.12 -0.00 -0.09 -0.04 0.88 0.63 1y4oA4 VAL 30 H 0.04 0.53 0.11 -0.55 8.24 8.37 1y4oA4 VAL 30 HA 0.12 0.30 1.32 -0.75 4.13 5.12 1y4oA4 VAL 30 HB 0.11 -0.02 -0.04 -0.04 2.12 2.13 1y4oA4 VAL 30 HG13 0.07 -0.04 0.05 -0.04 0.97 1.00 1y4oA4 VAL 30 HG23 0.21 -0.01 -0.10 -0.04 0.95 1.01 1y4oA4 VAL 31 H 0.12 0.57 0.26 -0.55 8.24 8.64 1y4oA4 VAL 31 HA -0.00 0.03 1.06 -0.75 4.13 4.46 1y4oA4 VAL 31 HB -0.04 0.03 -0.26 -0.04 2.12 1.81 1y4oA4 VAL 31 HG13 -0.01 -0.03 -0.29 -0.04 0.97 0.59 1y4oA4 VAL 31 HG23 -0.02 0.06 -0.14 -0.04 0.95 0.81 1y4oA4 ASN 32 H -0.05 0.78 0.15 -0.55 8.53 8.87 1y4oA4 ASN 32 HA -0.10 0.18 0.74 -0.75 4.76 4.83 1y4oA4 ASN 32 HB2 -0.10 -0.16 0.06 -0.04 2.88 2.64 1y4oA4 ASN 32 HB3 -0.12 -0.06 0.13 -0.04 2.79 2.70 1y4oA4 ASN 32 HD21 -0.10 -0.01 -0.03 -0.04 7.03 6.85 1y4oA4 ASN 32 HD22 -0.14 0.13 0.10 -0.04 7.74 7.79 1y4oA4 THR 33 H -0.03 0.27 -0.23 -0.55 8.28 7.73 1y4oA4 THR 33 HA 0.25 0.14 0.21 -0.75 4.39 4.24 1y4oA4 THR 33 HB -0.05 -0.04 0.03 -0.04 4.32 4.22 1y4oA4 THR 33 HG23 0.21 0.02 0.02 -0.04 1.22 1.44 1y4oA4 GLU 34 H -0.14 -0.02 -0.27 -0.55 8.60 7.62 1y4oA4 GLU 34 HA -0.18 0.24 0.58 -0.75 4.29 4.17 1y4oA4 GLU 34 HB2 -0.26 0.01 0.11 -0.04 2.09 1.91 1y4oA4 GLU 34 HB3 -0.43 0.27 0.08 -0.04 1.99 1.87 1y4oA4 GLU 34 HG2 -0.19 -0.14 -0.07 -0.04 2.34 1.91 1y4oA4 GLU 34 HG3 -0.41 0.04 0.01 -0.04 2.34 1.94 1y4oA4 GLY 35 H -0.14 0.46 -0.74 -0.55 8.43 7.47 1y4oA4 GLY 35 HA2 -0.16 0.05 0.14 -0.51 4.01 3.54 1y4oA4 GLY 35 HA3 -0.15 0.12 0.35 -0.51 4.01 3.83 1y4oA4 ILE 36 H -0.09 -0.05 -0.47 -0.55 8.25 7.08 1y4oA4 ILE 36 HA -0.04 0.17 0.46 -0.75 4.18 4.02 1y4oA4 ILE 36 HB -0.06 -0.12 0.02 -0.04 1.89 1.69 1y4oA4 ILE 36 HG12 -0.02 0.08 -0.08 -0.04 1.49 1.43 1y4oA4 ILE 36 HG13 -0.09 -0.08 -0.15 -0.04 1.21 0.84 1y4oA4 ILE 36 HG23 -0.01 0.05 -0.08 -0.04 0.93 0.85 1y4oA4 ILE 36 HD13 -0.00 0.00 -0.02 -0.04 0.88 0.82 1y4oA4 PRO 37 HA -0.01 0.02 0.48 -0.51 4.44 4.41 1y4oA4 PRO 37 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.24 1y4oA4 PRO 37 HB3 -0.00 -0.00 -0.01 -0.04 2.02 1.97 1y4oA4 PRO 37 HG2 -0.01 0.00 0.06 -0.04 2.03 2.04 1y4oA4 PRO 37 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 1y4oA4 PRO 37 HD2 -0.01 0.07 0.20 -0.04 3.68 3.89 1y4oA4 PRO 37 HD3 -0.03 0.26 0.30 -0.04 3.65 4.15 1y4oA4 ILE 38 H -0.00 0.54 0.49 -0.55 8.25 8.73 1y4oA4 ILE 38 HA -0.02 0.14 0.86 -0.75 4.18 4.41 1y4oA4 ILE 38 HB 0.02 0.10 0.05 -0.04 1.89 2.02 1y4oA4 ILE 38 HG12 -0.10 0.01 -0.13 -0.04 1.49 1.23 1y4oA4 ILE 38 HG13 -0.07 -0.04 -0.23 -0.04 1.21 0.83 1y4oA4 ILE 38 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 1y4oA4 ILE 38 HD13 -0.31 -0.01 -0.22 -0.04 0.88 0.29 1y4oA4 LYS 39 H 0.02 0.53 0.38 -0.55 8.42 8.80 1y4oA4 LYS 39 HA 0.01 0.14 0.49 -0.75 4.32 4.22 1y4oA4 LYS 39 HB2 0.03 0.10 -0.13 -0.04 1.87 1.83 1y4oA4 LYS 39 HB3 0.04 -0.06 -0.03 -0.04 1.79 1.70 1y4oA4 LYS 39 HG2 0.02 -0.02 0.05 -0.04 1.46 1.47 1y4oA4 LYS 39 HG3 0.02 0.05 0.17 -0.04 1.46 1.65 1y4oA4 LYS 39 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 1y4oA4 LYS 39 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.60 1y4oA4 LYS 39 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1y4oA4 LYS 39 HE3 0.01 0.01 0.04 -0.04 2.99 3.02 1y4oA4 SER 40 H 0.02 0.38 0.26 -0.55 8.46 8.57 1y4oA4 SER 40 HA 0.02 0.51 0.94 -0.75 4.49 5.20 1y4oA4 SER 40 HB2 0.01 0.08 -0.19 -0.04 3.95 3.82 1y4oA4 SER 40 HB3 0.01 0.03 -0.06 -0.04 3.93 3.87 1y4oA4 THR 41 H 0.01 0.25 0.26 -0.55 8.28 8.24 1y4oA4 THR 41 HA 0.01 0.23 0.71 -0.75 4.39 4.59 1y4oA4 THR 41 HB 0.00 0.10 0.22 -0.04 4.32 4.60 1y4oA4 THR 41 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 1y4oA4 MET 42 H 0.00 0.04 0.06 -0.55 8.47 8.03 1y4oA4 MET 42 HA 0.00 0.27 0.78 -0.75 4.52 4.82 1y4oA4 MET 42 HB2 0.00 0.01 -0.05 -0.04 2.15 2.07 1y4oA4 MET 42 HB3 0.00 -0.05 0.09 -0.04 2.03 2.04 1y4oA4 MET 42 HG2 -0.01 -0.23 -0.23 -0.04 2.63 2.11 1y4oA4 MET 42 HG3 -0.04 0.04 -0.18 -0.04 2.56 2.35 1y4oA4 MET 42 HE3 -0.06 -0.01 -0.07 -0.04 2.10 1.92 1y4oA4 ASP 43 H 0.02 0.14 0.13 -0.55 8.40 8.14 1y4oA4 ASP 43 HA 0.01 0.16 0.67 -0.75 4.63 4.72 1y4oA4 ASP 43 HB2 0.03 -0.06 0.14 -0.04 2.71 2.77 1y4oA4 ASP 43 HB3 0.02 0.01 0.05 -0.04 2.70 2.74 1y4oA4 ASN 44 H 0.01 0.21 0.18 -0.55 8.53 8.38 1y4oA4 ASN 44 HA 0.01 0.07 0.26 -0.75 4.76 4.35 1y4oA4 ASN 44 HB2 0.00 0.03 0.15 -0.04 2.88 3.02 1y4oA4 ASN 44 HB3 0.00 0.04 0.04 -0.04 2.79 2.82 1y4oA4 ASN 44 HD21 0.00 -0.03 0.10 -0.04 7.03 7.07 1y4oA4 ASN 44 HD22 0.00 0.06 0.04 -0.04 7.74 7.81 1y4oA4 PRO 45 HA 0.00 0.11 0.39 -0.51 4.44 4.43 1y4oA4 PRO 45 HB2 0.01 0.03 -0.01 -0.04 2.28 2.26 1y4oA4 PRO 45 HB3 -0.00 0.08 0.08 -0.04 2.02 2.14 1y4oA4 PRO 45 HG2 0.01 0.08 0.05 -0.04 2.03 2.12 1y4oA4 PRO 45 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 1y4oA4 PRO 45 HD2 0.01 0.02 -0.05 -0.04 3.68 3.63 1y4oA4 PRO 45 HD3 0.01 0.12 0.16 -0.04 3.65 3.89 1y4oA4 THR 46 H 0.03 0.16 -0.43 -0.55 8.28 7.49 1y4oA4 THR 46 HA 0.06 0.08 0.42 -0.75 4.39 4.20 1y4oA4 THR 46 HB 0.07 0.12 0.09 -0.04 4.32 4.56 1y4oA4 THR 46 HG23 0.24 0.00 -0.02 -0.04 1.22 1.40 1y4oA4 THR 47 H 0.05 0.43 -0.16 -0.55 8.28 8.05 1y4oA4 THR 47 HA 0.09 0.04 0.45 -0.75 4.39 4.21 1y4oA4 THR 47 HB 0.02 -0.01 -0.00 -0.04 4.32 4.28 1y4oA4 THR 47 HG23 0.02 0.05 -0.10 -0.04 1.22 1.14 1y4oA4 THR 48 H 0.02 0.46 -0.12 -0.55 8.28 8.09 1y4oA4 THR 48 HA -0.03 0.09 0.37 -0.75 4.39 4.07 1y4oA4 THR 48 HB -0.01 0.09 0.11 -0.04 4.32 4.47 1y4oA4 THR 48 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.14 1y4oA4 GLN 49 H 0.01 0.36 -0.33 -0.55 8.47 7.96 1y4oA4 GLN 49 HA -0.07 0.02 0.35 -0.75 4.36 3.91 1y4oA4 GLN 49 HB2 -0.04 0.12 0.17 -0.04 2.15 2.35 1y4oA4 GLN 49 HB3 -0.05 0.16 0.23 -0.04 2.02 2.31 1y4oA4 GLN 49 HG2 -0.33 -0.02 -0.18 -0.04 2.40 1.82 1y4oA4 GLN 49 HG3 -0.13 -0.01 0.02 -0.04 2.39 2.22 1y4oA4 GLN 49 HE21 -0.07 0.01 -0.02 -0.04 6.97 6.85 1y4oA4 GLN 49 HE22 -0.07 -0.02 -0.02 -0.04 7.69 7.54 1y4oA4 TYR 50 H 0.15 0.53 -0.07 -0.55 8.29 8.36 1y4oA4 TYR 50 HA -0.03 -0.00 0.41 -0.75 4.56 4.18 1y4oA4 TYR 50 HB2 -0.02 0.11 0.11 -0.04 3.06 3.21 1y4oA4 TYR 50 HB3 -0.01 -0.03 -0.02 -0.04 2.98 2.89 1y4oA4 TYR 50 HD2 -0.01 0.20 0.04 -0.04 7.15 7.34 1y4oA4 TYR 50 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.74 1y4oA4 ALA 51 H 0.03 0.50 -0.29 -0.55 8.40 8.09 1y4oA4 ALA 51 HA -0.25 -0.01 0.24 -0.75 4.34 3.56 1y4oA4 ALA 51 HB3 -0.12 0.03 0.06 -0.04 1.41 1.33 1y4oA4 ASN 52 H -0.08 0.61 -0.10 -0.55 8.53 8.42 1y4oA4 ASN 52 HA -0.11 0.10 0.48 -0.75 4.76 4.48 1y4oA4 ASN 52 HB2 -0.05 0.07 0.14 -0.04 2.88 2.99 1y4oA4 ASN 52 HB3 -0.03 -0.04 0.02 -0.04 2.79 2.69 1y4oA4 ASN 52 HD21 -0.05 0.19 0.04 -0.04 7.03 7.17 1y4oA4 ASN 52 HD22 -0.06 -0.05 0.02 -0.04 7.74 7.61 1y4oA4 LEU 53 H -0.04 0.48 -0.08 -0.55 8.37 8.18 1y4oA4 LEU 53 HA 0.01 0.03 0.33 -0.75 4.35 3.97 1y4oA4 LEU 53 HB2 -0.07 0.09 0.15 -0.04 1.64 1.76 1y4oA4 LEU 53 HB3 -0.07 0.02 0.15 -0.04 1.64 1.70 1y4oA4 LEU 53 HG -0.11 -0.02 -0.02 -0.04 1.64 1.46 1y4oA4 LEU 53 HD13 -0.04 -0.02 -0.16 -0.04 0.93 0.67 1y4oA4 LEU 53 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.84 1y4oA4 MET 54 H 0.02 0.68 -0.06 -0.55 8.47 8.57 1y4oA4 MET 54 HA 0.20 -0.01 0.34 -0.75 4.52 4.29 1y4oA4 MET 54 HB2 0.15 -0.02 0.11 -0.04 2.15 2.34 1y4oA4 MET 54 HB3 0.02 0.16 0.03 -0.04 2.03 2.20 1y4oA4 MET 54 HG2 0.29 -0.00 -0.06 -0.04 2.63 2.82 1y4oA4 MET 54 HG3 0.45 -0.02 -0.12 -0.04 2.56 2.82 1y4oA4 MET 54 HE3 0.11 -0.00 -0.03 -0.04 2.10 2.13 1y4oA4 HIS 55 H 0.04 0.35 -0.48 -0.55 8.41 7.77 1y4oA4 HIS 55 HA 0.27 -0.00 0.39 -0.75 4.63 4.54 1y4oA4 HIS 55 HB2 -0.25 0.36 0.24 -0.04 3.26 3.57 1y4oA4 HIS 55 HB3 -0.03 0.15 0.19 -0.04 3.20 3.46 1y4oA4 HIS 55 HD2 0.32 -0.07 0.08 -0.04 6.97 7.25 1y4oA4 HIS 55 HE1 0.03 -0.04 -0.00 -0.04 7.75 7.69 1y4oA4 ASN 56 H 0.15 0.45 -0.17 -0.55 8.53 8.42 1y4oA4 ASN 56 HA 0.04 0.04 0.49 -0.75 4.76 4.58 1y4oA4 ASN 56 HB2 0.10 0.18 0.16 -0.04 2.88 3.28 1y4oA4 ASN 56 HB3 0.08 -0.06 0.04 -0.04 2.79 2.81 1y4oA4 ASN 56 HD21 0.07 -0.07 0.02 -0.04 7.03 7.01 1y4oA4 ASN 56 HD22 0.10 0.44 0.19 -0.04 7.74 8.43 1y4oA4 PHE 57 H 0.24 0.34 -0.29 -0.55 8.34 8.08 1y4oA4 PHE 57 HA 0.03 0.03 0.43 -0.75 4.62 4.35 1y4oA4 PHE 57 HB2 0.05 0.04 0.09 -0.04 3.15 3.28 1y4oA4 PHE 57 HB3 0.08 0.14 0.16 -0.04 3.06 3.40 1y4oA4 PHE 57 HD2 0.05 0.03 -0.02 -0.04 7.28 7.30 1y4oA4 PHE 57 HE2 0.04 0.00 -0.05 -0.04 7.38 7.33 1y4oA4 PHE 57 HZ 0.03 0.00 -0.04 -0.04 7.32 7.28 1y4oA4 ILE 58 H 0.18 0.70 -0.11 -0.55 8.25 8.47 1y4oA4 ILE 58 HA -0.13 -0.03 0.42 -0.75 4.18 3.68 1y4oA4 ILE 58 HB 0.25 0.19 0.21 -0.04 1.89 2.49 1y4oA4 ILE 58 HG12 -0.09 -0.03 -0.07 -0.04 1.49 1.26 1y4oA4 ILE 58 HG13 -0.06 -0.06 -0.01 -0.04 1.21 1.04 1y4oA4 ILE 58 HG23 -0.08 0.00 -0.08 -0.04 0.93 0.73 1y4oA4 ILE 58 HD13 0.30 0.02 -0.08 -0.04 0.88 1.07 1y4oA4 LEU 59 H -0.06 0.46 -0.21 -0.55 8.37 8.01 1y4oA4 LEU 59 HA -0.08 0.03 0.41 -0.75 4.35 3.96 1y4oA4 LEU 59 HB2 -0.11 0.07 0.14 -0.04 1.64 1.70 1y4oA4 LEU 59 HB3 -0.04 0.11 0.15 -0.04 1.64 1.82 1y4oA4 LEU 59 HG -0.05 -0.02 0.05 -0.04 1.64 1.58 1y4oA4 LEU 59 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 1y4oA4 LEU 59 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.67 1y4oA4 LYS 60 H -0.07 0.42 -0.23 -0.55 8.42 7.99 1y4oA4 LYS 60 HA -0.05 0.04 0.44 -0.75 4.32 3.99 1y4oA4 LYS 60 HB2 0.00 0.05 0.13 -0.04 1.87 2.01 1y4oA4 LYS 60 HB3 -0.09 0.15 0.23 -0.04 1.79 2.04 1y4oA4 LYS 60 HG2 -0.04 -0.02 -0.14 -0.04 1.46 1.21 1y4oA4 LYS 60 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 1y4oA4 LYS 60 HD2 0.08 -0.03 -0.02 -0.04 1.69 1.68 1y4oA4 LYS 60 HD3 0.06 -0.00 -0.00 -0.04 1.68 1.70 1y4oA4 LYS 60 HE2 0.22 0.06 0.01 -0.04 2.99 3.24 1y4oA4 LYS 60 HE3 0.35 -0.02 -0.01 -0.04 2.99 3.27 1y4oA4 ALA 61 H -0.33 0.82 0.01 -0.55 8.40 8.35 1y4oA4 ALA 61 HA -0.26 -0.01 0.43 -0.75 4.34 3.75 1y4oA4 ALA 61 HB3 -0.45 0.03 0.09 -0.04 1.41 1.03 1y4oA4 ARG 62 H -0.14 0.65 -0.20 -0.55 8.46 8.23 1y4oA4 ARG 62 HA -0.07 -0.05 0.43 -0.75 4.34 3.89 1y4oA4 ARG 62 HB2 -0.07 0.26 0.17 -0.04 1.90 2.21 1y4oA4 ARG 62 HB3 -0.06 -0.06 0.03 -0.04 1.80 1.67 1y4oA4 ARG 62 HG2 -0.10 0.31 0.11 -0.04 1.67 1.95 1y4oA4 ARG 62 HG3 -0.07 -0.03 0.03 -0.04 1.67 1.55 1y4oA4 ARG 62 HD2 -0.06 -0.05 0.07 -0.04 3.22 3.14 1y4oA4 ARG 62 HD3 -0.08 -0.09 0.05 -0.04 3.22 3.06 1y4oA4 SER 63 H -0.08 0.34 -0.47 -0.55 8.46 7.72 1y4oA4 SER 63 HA -0.04 0.04 0.28 -0.75 4.49 4.02 1y4oA4 SER 63 HB2 -0.04 0.21 0.20 -0.04 3.95 4.27 1y4oA4 SER 63 HB3 -0.03 -0.05 0.06 -0.04 3.93 3.87 1y4oA4 THR 64 H -0.07 0.40 -0.15 -0.55 8.28 7.92 1y4oA4 THR 64 HA -0.02 0.09 0.59 -0.75 4.39 4.29 1y4oA4 THR 64 HB -0.05 0.05 0.12 -0.04 4.32 4.39 1y4oA4 THR 64 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 1y4oA4 VAL 65 H -0.05 0.65 -0.03 -0.55 8.24 8.25 1y4oA4 VAL 65 HA -0.02 0.04 0.44 -0.75 4.13 3.84 1y4oA4 VAL 65 HB -0.05 0.07 0.11 -0.04 2.12 2.21 1y4oA4 VAL 65 HG13 -0.04 0.01 0.06 -0.04 0.97 0.96 1y4oA4 VAL 65 HG23 -0.02 -0.03 -0.04 -0.04 0.95 0.83 1y4oA4 ARG 66 H -0.03 0.55 -0.12 -0.55 8.46 8.31 1y4oA4 ARG 66 HA -0.02 0.15 0.49 -0.75 4.34 4.21 1y4oA4 ARG 66 HB2 -0.03 0.09 0.07 -0.04 1.90 1.99 1y4oA4 ARG 66 HB3 -0.02 -0.07 0.02 -0.04 1.80 1.69 1y4oA4 ARG 66 HG2 -0.02 0.06 0.07 -0.04 1.67 1.74 1y4oA4 ARG 66 HG3 -0.03 0.02 0.14 -0.04 1.67 1.75 1y4oA4 ARG 66 HD2 -0.03 0.02 -0.05 -0.04 3.22 3.12 1y4oA4 ARG 66 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.12 1y4oA4 GLU 67 H -0.02 0.15 -0.60 -0.55 8.60 7.58 1y4oA4 GLU 67 HA -0.01 -0.02 0.31 -0.75 4.29 3.81 1y4oA4 GLU 67 HB2 -0.01 0.30 0.28 -0.04 2.09 2.62 1y4oA4 GLU 67 HB3 -0.01 0.17 0.16 -0.04 1.99 2.27 1y4oA4 GLU 67 HG2 -0.01 -0.01 -0.12 -0.04 2.34 2.17 1y4oA4 GLU 67 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.30 1y4oA4 ILE 68 H -0.01 0.26 -0.46 -0.55 8.25 7.49 1y4oA4 ILE 68 HA -0.00 -0.02 0.46 -0.75 4.18 3.86 1y4oA4 ILE 68 HB -0.01 0.09 0.18 -0.04 1.89 2.11 1y4oA4 ILE 68 HG12 -0.00 -0.07 0.07 -0.04 1.49 1.44 1y4oA4 ILE 68 HG13 -0.01 0.19 0.13 -0.04 1.21 1.49 1y4oA4 ILE 68 HG23 -0.00 -0.04 -0.04 -0.04 0.93 0.81 1y4oA4 ILE 68 HD13 -0.00 -0.03 0.06 -0.04 0.88 0.87 1y4oA4 ASP 69 H -0.01 0.32 -0.09 -0.55 8.40 8.08 1y4oA4 ASP 69 HA -0.01 0.13 0.36 -0.75 4.63 4.36 1y4oA4 ASP 69 HB2 -0.00 0.28 0.10 -0.04 2.71 3.05 1y4oA4 ASP 69 HB3 -0.00 -0.15 -0.09 -0.04 2.70 2.42 1y4oA4 PRO 70 HA -0.01 0.15 0.42 -0.51 4.44 4.49 1y4oA4 PRO 70 HB2 -0.01 0.01 0.17 -0.04 2.28 2.41 1y4oA4 PRO 70 HB3 -0.01 0.02 0.14 -0.04 2.02 2.13 1y4oA4 PRO 70 HG2 -0.01 0.01 0.01 -0.04 2.03 2.00 1y4oA4 PRO 70 HG3 -0.01 0.02 0.07 -0.04 2.03 2.08 1y4oA4 PRO 70 HD2 -0.01 0.08 0.21 -0.04 3.68 3.92 1y4oA4 PRO 70 HD3 -0.01 0.18 0.15 -0.04 3.65 3.93 1y4oA4 GLN 71 H -0.01 0.35 -1.10 -0.55 8.47 7.17 1y4oA4 GLN 71 HA -0.00 0.01 0.38 -0.75 4.36 3.99 1y4oA4 GLN 71 HB2 -0.00 0.02 0.12 -0.04 2.15 2.25 1y4oA4 GLN 71 HB3 -0.00 -0.04 -0.01 -0.04 2.02 1.92 1y4oA4 GLN 71 HG2 -0.00 -0.02 -0.02 -0.04 2.40 2.32 1y4oA4 GLN 71 HG3 -0.00 -0.04 -0.09 -0.04 2.39 2.22 1y4oA4 GLN 71 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1y4oA4 GLN 71 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.61 1y4oA4 ASN 72 H -0.01 0.25 0.06 -0.55 8.53 8.30 1y4oA4 ASN 72 HA -0.00 0.19 0.84 -0.75 4.76 5.03 1y4oA4 ASN 72 HB2 0.00 -0.04 0.06 -0.04 2.88 2.86 1y4oA4 ASN 72 HB3 0.00 -0.01 -0.08 -0.04 2.79 2.66 1y4oA4 ASN 72 HD21 0.00 -0.04 -0.08 -0.04 7.03 6.87 1y4oA4 ASN 72 HD22 -0.00 0.03 -0.04 -0.04 7.74 7.69 1y4oA4 ASP 73 H -0.00 0.26 0.17 -0.55 8.40 8.28 1y4oA4 ASP 73 HA -0.02 0.11 0.42 -0.75 4.63 4.39 1y4oA4 ASP 73 HB2 -0.02 0.15 -0.06 -0.04 2.71 2.73 1y4oA4 ASP 73 HB3 -0.02 -0.04 -0.04 -0.04 2.70 2.57 1y4oA4 LEU 74 H -0.04 0.18 0.09 -0.55 8.37 8.06 1y4oA4 LEU 74 HA 0.00 0.08 0.66 -0.75 4.35 4.34 1y4oA4 LEU 74 HB2 -0.00 0.10 -0.05 -0.04 1.64 1.65 1y4oA4 LEU 74 HB3 -0.01 0.02 0.01 -0.04 1.64 1.62 1y4oA4 LEU 74 HG -0.05 -0.03 0.07 -0.04 1.64 1.58 1y4oA4 LEU 74 HD13 -0.08 0.01 -0.13 -0.04 0.93 0.69 1y4oA4 LEU 74 HD23 -0.06 -0.00 -0.12 -0.04 0.89 0.67 1y4oA4 THR 75 H 0.02 0.14 0.29 -0.55 8.28 8.19 1y4oA4 THR 75 HA -0.17 0.21 0.85 -0.75 4.39 4.53 1y4oA4 THR 75 HB 0.12 -0.01 0.13 -0.04 4.32 4.52 1y4oA4 THR 75 HG23 -0.31 -0.01 0.01 -0.04 1.22 0.88 1y4oA4 PHE 76 H 0.10 0.04 0.18 -0.55 8.34 8.10 1y4oA4 PHE 76 HA -0.03 0.24 1.04 -0.75 4.62 5.12 1y4oA4 PHE 76 HB2 -0.01 -0.06 0.06 -0.04 3.15 3.10 1y4oA4 PHE 76 HB3 -0.00 0.01 -0.06 -0.04 3.06 2.97 1y4oA4 PHE 76 HD2 -0.01 -0.01 -0.13 -0.04 7.28 7.08 1y4oA4 PHE 76 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.21 1y4oA4 PHE 76 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.18 1y4oA4 LEU 77 H 0.12 0.87 0.20 -0.55 8.37 9.02 1y4oA4 LEU 77 HA 0.10 0.13 0.84 -0.75 4.35 4.67 1y4oA4 LEU 77 HB2 0.02 0.02 -0.09 -0.04 1.64 1.54 1y4oA4 LEU 77 HB3 0.08 -0.00 0.09 -0.04 1.64 1.77 1y4oA4 LEU 77 HG 0.22 -0.03 -0.12 -0.04 1.64 1.67 1y4oA4 LEU 77 HD13 0.08 0.00 -0.01 -0.04 0.93 0.96 1y4oA4 LEU 77 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 1y4oA4 ARG 78 H 0.10 0.22 0.03 -0.55 8.46 8.26 1y4oA4 ARG 78 HA 0.11 0.20 1.55 -0.75 4.34 5.45 1y4oA4 ARG 78 HB2 0.05 0.03 -0.02 -0.04 1.90 1.92 1y4oA4 ARG 78 HB3 0.13 -0.01 -0.01 -0.04 1.80 1.86 1y4oA4 ARG 78 HG2 0.05 -0.02 -0.00 -0.04 1.67 1.67 1y4oA4 ARG 78 HG3 0.01 0.02 0.02 -0.04 1.67 1.67 1y4oA4 ARG 78 HD2 -0.14 0.01 -0.07 -0.04 3.22 2.97 1y4oA4 ARG 78 HD3 -0.16 0.01 -0.04 -0.04 3.22 2.99 1y4oA4 ILE 79 H 0.08 0.75 0.40 -0.55 8.25 8.94 1y4oA4 ILE 79 HA 0.06 0.12 0.71 -0.75 4.18 4.31 1y4oA4 ILE 79 HB 0.07 0.05 0.22 -0.04 1.89 2.19 1y4oA4 ILE 79 HG12 0.13 0.02 -0.16 -0.04 1.49 1.44 1y4oA4 ILE 79 HG13 0.15 0.00 -0.23 -0.04 1.21 1.09 1y4oA4 ILE 79 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 1y4oA4 ILE 79 HD13 0.14 -0.00 -0.05 -0.04 0.88 0.92 1y4oA4 ARG 80 H 0.03 0.23 0.17 -0.55 8.46 8.35 1y4oA4 ARG 80 HA 0.02 0.03 1.12 -0.75 4.34 4.75 1y4oA4 ARG 80 HB2 0.01 0.00 0.12 -0.04 1.90 2.00 1y4oA4 ARG 80 HB3 0.01 0.06 0.02 -0.04 1.80 1.85 1y4oA4 ARG 80 HG2 0.01 -0.03 -0.22 -0.04 1.67 1.39 1y4oA4 ARG 80 HG3 0.01 0.05 -0.03 -0.04 1.67 1.66 1y4oA4 ARG 80 HD2 -0.00 0.00 -0.05 -0.04 3.22 3.13 1y4oA4 ARG 80 HD3 0.00 0.00 -0.03 -0.04 3.22 3.16 1y4oA4 SER 81 H 0.01 0.45 0.42 -0.55 8.46 8.80 1y4oA4 SER 81 HA 0.01 0.20 0.91 -0.75 4.49 4.86 1y4oA4 SER 81 HB2 0.02 0.13 0.18 -0.04 3.95 4.24 1y4oA4 SER 81 HB3 0.02 -0.16 0.21 -0.04 3.93 3.96 1y4oA4 LYS 82 H 0.01 0.12 0.18 -0.55 8.42 8.17 1y4oA4 LYS 82 HA 0.01 0.19 0.58 -0.75 4.32 4.34 1y4oA4 LYS 82 HB2 0.01 -0.02 0.08 -0.04 1.87 1.89 1y4oA4 LYS 82 HB3 0.00 0.04 0.07 -0.04 1.79 1.86 1y4oA4 LYS 82 HG2 0.01 0.05 -0.03 -0.04 1.46 1.44 1y4oA4 LYS 82 HG3 0.01 -0.04 0.08 -0.04 1.46 1.46 1y4oA4 LYS 82 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1y4oA4 LYS 82 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1y4oA4 LYS 82 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1y4oA4 LYS 82 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 1y4oA4 LYS 83 H 0.01 -0.03 0.03 -0.55 8.42 7.89 1y4oA4 LYS 83 HA 0.01 0.13 0.55 -0.75 4.32 4.26 1y4oA4 LYS 83 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 1y4oA4 LYS 83 HB3 0.02 -0.04 0.09 -0.04 1.79 1.82 1y4oA4 LYS 83 HG2 0.01 0.03 -0.20 -0.04 1.46 1.27 1y4oA4 LYS 83 HG3 0.01 0.01 0.04 -0.04 1.46 1.49 1y4oA4 LYS 83 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.66 1y4oA4 LYS 83 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.60 1y4oA4 LYS 83 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1y4oA4 LYS 83 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1y4oA4 ASN 84 H 0.01 0.02 -0.20 -0.55 8.53 7.81 1y4oA4 ASN 84 HA -0.00 0.20 0.74 -0.75 4.76 4.95 1y4oA4 ASN 84 HB2 -0.01 0.08 0.01 -0.04 2.88 2.91 1y4oA4 ASN 84 HB3 0.00 0.08 -0.33 -0.04 2.79 2.49 1y4oA4 ASN 84 HD21 -0.04 0.04 -0.14 -0.04 7.03 6.84 1y4oA4 ASN 84 HD22 0.02 -0.02 -0.14 -0.04 7.74 7.56 1y4oA4 GLU 85 H -0.01 0.85 0.29 -0.55 8.60 9.18 1y4oA4 GLU 85 HA 0.01 0.02 1.14 -0.75 4.29 4.71 1y4oA4 GLU 85 HB2 0.00 -0.02 -0.22 -0.04 2.09 1.81 1y4oA4 GLU 85 HB3 -0.00 -0.05 -0.02 -0.04 1.99 1.87 1y4oA4 GLU 85 HG2 0.01 -0.00 -0.34 -0.04 2.34 1.96 1y4oA4 GLU 85 HG3 0.01 -0.01 -0.11 -0.04 2.34 2.19 1y4oA4 ILE 86 H 0.02 0.80 0.36 -0.55 8.25 8.88 1y4oA4 ILE 86 HA -0.02 0.24 1.14 -0.75 4.18 4.79 1y4oA4 ILE 86 HB 0.05 0.01 0.22 -0.04 1.89 2.13 1y4oA4 ILE 86 HG12 -0.08 0.02 -0.18 -0.04 1.49 1.21 1y4oA4 ILE 86 HG13 0.01 -0.07 -0.29 -0.04 1.21 0.82 1y4oA4 ILE 86 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.75 1y4oA4 ILE 86 HD13 0.12 -0.01 -0.07 -0.04 0.88 0.88 1y4oA4 MET 87 H 0.03 0.89 0.35 -0.55 8.47 9.19 1y4oA4 MET 87 HA 0.09 -0.01 0.88 -0.75 4.52 4.72 1y4oA4 MET 87 HB2 0.04 -0.03 -0.02 -0.04 2.15 2.10 1y4oA4 MET 87 HB3 0.07 -0.02 0.18 -0.04 2.03 2.22 1y4oA4 MET 87 HG2 0.14 0.02 -0.08 -0.04 2.63 2.68 1y4oA4 MET 87 HG3 0.02 -0.01 -0.07 -0.04 2.56 2.45 1y4oA4 MET 87 HE3 0.22 0.00 -0.58 -0.04 2.10 1.71 1y4oA4 VAL 88 H 0.15 0.33 0.30 -0.55 8.24 8.47 1y4oA4 VAL 88 HA 0.16 0.36 1.20 -0.75 4.13 5.09 1y4oA4 VAL 88 HB 0.18 0.23 0.21 -0.04 2.12 2.69 1y4oA4 VAL 88 HG13 0.31 -0.01 -0.13 -0.04 0.97 1.11 1y4oA4 VAL 88 HG23 0.19 -0.02 -0.19 -0.04 0.95 0.89 1y4oA4 ALA 89 H 0.01 0.78 0.33 -0.55 8.40 8.98 1y4oA4 ALA 89 HA -0.20 0.12 0.78 -0.75 4.34 4.28 1y4oA4 ALA 89 HB3 -0.41 -0.00 0.08 -0.04 1.41 1.04 1y4oA4 PRO 90 HA -0.91 0.08 0.82 -0.51 4.44 3.91 1y4oA4 PRO 90 HB2 -0.24 0.06 -0.01 -0.04 2.28 2.05 1y4oA4 PRO 90 HB3 -0.36 0.02 0.05 -0.04 2.02 1.69 1y4oA4 PRO 90 HG2 -0.17 0.12 -0.01 -0.04 2.03 1.93 1y4oA4 PRO 90 HG3 -0.16 -0.00 -0.07 -0.04 2.03 1.75 1y4oA4 PRO 90 HD2 -0.26 0.24 0.01 -0.04 3.68 3.63 1y4oA4 PRO 90 HD3 -0.18 0.01 -0.09 -0.04 3.65 3.35 1y4oA4 ASP 91 H -0.40 0.23 0.15 -0.55 8.40 7.84 1y4oA4 ASP 91 HA -0.15 0.23 0.82 -0.75 4.63 4.77 1y4oA4 ASP 91 HB2 0.04 0.04 -0.29 -0.04 2.71 2.46 1y4oA4 ASP 91 HB3 -0.05 -0.18 0.10 -0.04 2.70 2.53 1y4oA4 LYS 92 H -0.04 -0.02 0.19 -0.55 8.42 8.00 1y4oA4 LYS 92 HA -0.02 0.35 0.86 -0.75 4.32 4.76 1y4oA4 LYS 92 HB2 0.01 -0.11 0.15 -0.04 1.87 1.88 1y4oA4 LYS 92 HB3 0.03 0.09 0.09 -0.04 1.79 1.95 1y4oA4 LYS 92 HG2 -0.02 0.13 -0.08 -0.04 1.46 1.45 1y4oA4 LYS 92 HG3 -0.04 -0.07 -0.03 -0.04 1.46 1.29 1y4oA4 LYS 92 HD2 0.05 -0.11 0.03 -0.04 1.69 1.62 1y4oA4 LYS 92 HD3 0.05 0.05 0.00 -0.04 1.68 1.75 1y4oA4 LYS 92 HE2 -0.01 0.08 -0.03 -0.04 2.99 2.99 1y4oA4 LYS 92 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1y4oA4 ASP 93 H 0.06 -0.07 0.18 -0.55 8.40 8.02 1y4oA4 ASP 93 HA -0.06 0.30 0.70 -0.75 4.63 4.81 1y4oA4 ASP 93 HB2 -0.08 -0.01 0.20 -0.04 2.71 2.78 1y4oA4 ASP 93 HB3 -0.10 0.26 0.18 -0.04 2.70 3.00 1y4oA4 TYR 94 H 0.19 -0.12 -0.01 -0.55 8.29 7.79 1y4oA4 TYR 94 HA 0.06 0.28 0.83 -0.75 4.56 4.98 1y4oA4 TYR 94 HB2 -0.02 -0.15 0.03 -0.04 3.06 2.88 1y4oA4 TYR 94 HB3 0.03 0.03 0.05 -0.04 2.98 3.05 1y4oA4 TYR 94 HD2 0.04 -0.10 -0.14 -0.04 7.15 6.90 1y4oA4 TYR 94 HE2 0.19 0.01 -0.08 -0.04 6.85 6.93 1y4oA4 PHE 95 H 0.28 0.43 0.07 -0.55 8.34 8.57 1y4oA4 PHE 95 HA 0.06 -0.02 0.35 -0.75 4.62 4.26 1y4oA4 PHE 95 HB2 0.06 0.07 -0.39 -0.04 3.15 2.85 1y4oA4 PHE 95 HB3 0.05 -0.06 -0.01 -0.04 3.06 3.01 1y4oA4 PHE 95 HD2 0.14 0.02 -0.20 -0.04 7.28 7.20 1y4oA4 PHE 95 HE2 0.12 -0.01 -0.06 -0.04 7.38 7.39 1y4oA4 PHE 95 HZ 0.10 0.02 -0.24 -0.04 7.32 7.16 1y4oA4 LEU 96 H -0.00 0.30 0.16 -0.55 8.37 8.28 1y4oA4 LEU 96 HA 0.16 0.11 0.80 -0.75 4.35 4.66 1y4oA4 LEU 96 HB2 -0.01 -0.01 0.20 -0.04 1.64 1.78 1y4oA4 LEU 96 HB3 0.07 0.04 -0.03 -0.04 1.64 1.69 1y4oA4 LEU 96 HG 0.00 -0.10 -0.04 -0.04 1.64 1.46 1y4oA4 LEU 96 HD13 -0.08 0.02 -0.08 -0.04 0.93 0.75 1y4oA4 LEU 96 HD23 0.09 0.01 -0.09 -0.04 0.89 0.86 1y4oA4 ILE 97 H 0.15 0.66 0.38 -0.55 8.25 8.88 1y4oA4 ILE 97 HA 0.14 0.32 1.06 -0.75 4.18 4.95 1y4oA4 ILE 97 HB 0.07 0.03 0.21 -0.04 1.89 2.16 1y4oA4 ILE 97 HG12 0.35 0.02 -0.12 -0.04 1.49 1.70 1y4oA4 ILE 97 HG13 0.40 -0.03 -0.47 -0.04 1.21 1.08 1y4oA4 ILE 97 HG23 0.01 -0.03 -0.16 -0.04 0.93 0.71 1y4oA4 ILE 97 HD13 -0.07 -0.01 -0.19 -0.04 0.88 0.57 1y4oA4 VAL 98 H 0.06 0.84 0.33 -0.55 8.24 8.92 1y4oA4 VAL 98 HA 0.00 0.16 1.28 -0.75 4.13 4.81 1y4oA4 VAL 98 HB 0.02 0.07 0.06 -0.04 2.12 2.22 1y4oA4 VAL 98 HG13 0.05 -0.04 -0.14 -0.04 0.97 0.80 1y4oA4 VAL 98 HG23 0.05 -0.00 -0.02 -0.04 0.95 0.93 1y4oA4 ILE 99 H -0.04 0.74 0.38 -0.55 8.25 8.79 1y4oA4 ILE 99 HA -0.04 0.43 1.36 -0.75 4.18 5.17 1y4oA4 ILE 99 HB -0.08 -0.07 0.19 -0.04 1.89 1.88 1y4oA4 ILE 99 HG12 -0.19 0.04 -0.09 -0.04 1.49 1.22 1y4oA4 ILE 99 HG13 -0.19 -0.04 -0.21 -0.04 1.21 0.73 1y4oA4 ILE 99 HG23 -0.06 0.00 -0.12 -0.04 0.93 0.71 1y4oA4 ILE 99 HD13 -0.47 -0.01 -0.08 -0.04 0.88 0.28 1y4oA4 GLN 100 H -0.01 0.78 0.41 -0.55 8.47 9.11 1y4oA4 GLN 100 HA -0.01 0.15 0.96 -0.75 4.36 4.71 1y4oA4 GLN 100 HB2 -0.00 -0.03 -0.19 -0.04 2.15 1.88 1y4oA4 GLN 100 HB3 -0.00 -0.03 -0.00 -0.04 2.02 1.94 1y4oA4 GLN 100 HG2 -0.01 0.33 0.03 -0.04 2.40 2.71 1y4oA4 GLN 100 HG3 -0.01 -0.11 -0.26 -0.04 2.39 1.98 1y4oA4 GLN 100 HE21 -0.01 0.04 -0.03 -0.04 6.97 6.93 1y4oA4 GLN 100 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.57 1y4oA4 ASN 101 H -0.01 0.69 0.30 -0.55 8.53 8.97 1y4oA4 ASN 101 HA -0.00 0.15 0.78 -0.75 4.76 4.93 1y4oA4 ASN 101 HB2 -0.00 -0.07 0.10 -0.04 2.88 2.86 1y4oA4 ASN 101 HB3 -0.00 0.04 -0.03 -0.04 2.79 2.75 1y4oA4 ASN 101 HD21 -0.00 0.15 0.13 -0.04 7.03 7.26 1y4oA4 ASN 101 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.66 1y4oA4 PRO 102 HA -0.00 0.06 0.41 -0.51 4.44 4.40 1y4oA4 PRO 102 HB2 0.00 -0.04 0.05 -0.04 2.28 2.25 1y4oA4 PRO 102 HB3 0.00 0.12 -0.10 -0.04 2.02 2.00 1y4oA4 PRO 102 HG2 0.00 0.18 -0.15 -0.04 2.03 2.02 1y4oA4 PRO 102 HG3 0.00 -0.07 -0.48 -0.04 2.03 1.44 1y4oA4 PRO 102 HD2 -0.00 0.08 0.08 -0.04 3.68 3.81 1y4oA4 PRO 102 HD3 -0.00 0.15 0.26 -0.04 3.65 4.02 1y4oA4 THR 103 H -0.01 0.41 0.19 -0.55 8.28 8.32 1y4oA4 THR 103 HA -0.00 0.05 0.58 -0.75 4.39 4.27 1y4oA4 THR 103 HB -0.01 -0.07 -0.00 -0.04 4.32 4.20 1y4oA4 THR 103 HG23 -0.01 0.06 -0.03 -0.04 1.22 1.20 1y4oA4 GLU 104 H -0.00 0.31 0.08 -0.55 8.60 8.44 1y4oA4 GLU 104 HA -0.00 0.22 0.55 -0.75 4.29 4.30 1y4oA4 GLU 104 HB2 -0.00 0.00 0.08 -0.04 2.09 2.12 1y4oA4 GLU 104 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.97 1y4oA4 GLU 104 HG2 -0.00 -0.00 -0.16 -0.04 2.34 2.14 1y4oA4 GLU 104 HG3 -0.00 0.21 -0.19 -0.04 2.34 2.32