============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 27 1.000 33.270 30.220 57.660 -99.200 -91.000 PHE 31 1.000 23.941 30.295 52.211 -99.200 -91.000 HIS 35 0.900 16.100 34.592 45.202 -99.200 -91.000 HIS 38 0.900 20.784 22.481 43.384 -99.200 -91.000 TYR 45 0.840 33.366 26.987 52.437 -99.200 -91.000 PHE 46 1.000 30.669 21.399 57.718 -99.200 -91.000 PHE 53 1.000 38.096 18.221 51.603 -99.200 -91.000 PHE 63 1.000 25.739 10.523 55.385 -99.200 -91.000 TYR 65 0.840 21.535 13.791 54.448 -99.200 -91.000 PHE 75 1.000 33.371 31.955 51.922 -99.200 -91.000 PHE 79 1.000 34.548 36.665 47.591 -99.200 -91.000 HIS 106 0.900 48.464 46.911 50.097 -99.200 -91.000 HIS 137 0.900 35.265 34.007 58.175 -99.200 -91.000 PHE 173 1.000 30.473 69.537 63.750 -99.200 -91.000 HIS 197 0.900 45.935 48.562 61.501 -99.200 -91.000 PHE 204 1.000 48.867 53.803 58.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y7pA1 LEU 2 HA -0.05 -0.01 -0.19 -0.75 4.35 3.35 1y7pA1 LEU 2 HB2 -0.01 0.01 0.02 -0.04 1.64 1.63 1y7pA1 LEU 2 HB3 -0.02 -0.05 -0.03 -0.04 1.64 1.50 1y7pA1 LEU 2 HG 0.03 -0.02 -0.08 -0.04 1.64 1.53 1y7pA1 LEU 2 HD13 -0.00 -0.06 -0.24 -0.04 0.93 0.59 1y7pA1 LEU 2 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 1y7pA1 ARG 3 H -0.13 0.26 0.07 -0.55 8.46 8.11 1y7pA1 ARG 3 HA -0.19 0.10 0.86 -0.75 4.34 4.35 1y7pA1 ARG 3 HB2 -0.84 -0.03 0.06 -0.04 1.90 1.06 1y7pA1 ARG 3 HB3 -0.69 -0.03 0.11 -0.04 1.80 1.15 1y7pA1 ARG 3 HG2 -0.21 0.02 -0.64 -0.04 1.67 0.80 1y7pA1 ARG 3 HG3 -0.39 -0.10 -0.06 -0.04 1.67 1.08 1y7pA1 ARG 3 HD2 -0.17 0.13 0.10 -0.04 3.22 3.24 1y7pA1 ARG 3 HD3 -0.13 -0.02 -0.02 -0.04 3.22 3.00 1y7pA1 GLY 4 H -0.11 0.31 0.23 -0.55 8.43 8.32 1y7pA1 GLY 4 HA2 -0.16 0.19 0.72 -0.51 4.01 4.25 1y7pA1 GLY 4 HA3 0.09 -0.05 0.13 -0.51 4.01 3.66 1y7pA1 LEU 5 H -0.33 0.41 0.25 -0.55 8.37 8.16 1y7pA1 LEU 5 HA 0.27 0.20 1.03 -0.75 4.35 5.09 1y7pA1 LEU 5 HB2 0.64 0.01 -0.19 -0.04 1.64 2.06 1y7pA1 LEU 5 HB3 0.21 -0.04 0.20 -0.04 1.64 1.97 1y7pA1 LEU 5 HG 0.14 0.03 -0.23 -0.04 1.64 1.53 1y7pA1 LEU 5 HD13 0.03 0.05 -0.11 -0.04 0.93 0.86 1y7pA1 LEU 5 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.82 1y7pA1 ARG 6 H 0.19 0.63 0.24 -0.55 8.46 8.97 1y7pA1 ARG 6 HA 0.27 0.07 0.69 -0.75 4.34 4.62 1y7pA1 ARG 6 HB2 0.14 -0.03 -0.05 -0.04 1.90 1.91 1y7pA1 ARG 6 HB3 0.09 -0.02 -0.08 -0.04 1.80 1.75 1y7pA1 ARG 6 HG2 0.06 0.01 -0.09 -0.04 1.67 1.60 1y7pA1 ARG 6 HG3 0.05 -0.03 -0.08 -0.04 1.67 1.56 1y7pA1 ARG 6 HD2 0.03 -0.02 -0.10 -0.04 3.22 3.09 1y7pA1 ARG 6 HD3 0.03 0.01 -0.11 -0.04 3.22 3.11 1y7pA1 ILE 7 H 0.03 0.35 0.30 -0.55 8.25 8.37 1y7pA1 ILE 7 HA 0.01 0.16 0.72 -0.75 4.18 4.32 1y7pA1 ILE 7 HB -0.02 0.10 0.10 -0.04 1.89 2.04 1y7pA1 ILE 7 HG12 0.02 0.04 0.21 -0.04 1.49 1.72 1y7pA1 ILE 7 HG13 0.06 -0.02 -0.55 -0.04 1.21 0.66 1y7pA1 ILE 7 HG23 -0.00 0.01 -0.16 -0.04 0.93 0.73 1y7pA1 ILE 7 HD13 0.05 -0.02 -0.07 -0.04 0.88 0.81 1y7pA1 ILE 8 H -0.03 0.51 0.31 -0.55 8.25 8.49 1y7pA1 ILE 8 HA -0.10 0.41 1.12 -0.75 4.18 4.85 1y7pA1 ILE 8 HB -0.15 -0.20 0.18 -0.04 1.89 1.69 1y7pA1 ILE 8 HG12 -0.04 0.06 -0.12 -0.04 1.49 1.35 1y7pA1 ILE 8 HG13 -0.02 -0.08 -0.34 -0.04 1.21 0.73 1y7pA1 ILE 8 HG23 -0.29 0.01 -0.05 -0.04 0.93 0.56 1y7pA1 ILE 8 HD13 0.11 0.00 -0.08 -0.04 0.88 0.87 1y7pA1 ALA 9 H -0.09 0.58 0.42 -0.55 8.40 8.76 1y7pA1 ALA 9 HA 0.01 0.12 0.84 -0.75 4.34 4.55 1y7pA1 ALA 9 HB3 0.07 0.01 -0.00 -0.04 1.41 1.45 1y7pA1 GLU 10 H 0.08 0.53 0.32 -0.55 8.60 8.98 1y7pA1 GLU 10 HA -0.02 0.06 0.60 -0.75 4.29 4.19 1y7pA1 GLU 10 HB2 0.04 -0.06 0.16 -0.04 2.09 2.19 1y7pA1 GLU 10 HB3 0.01 0.03 -0.01 -0.04 1.99 1.97 1y7pA1 GLU 10 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 1y7pA1 GLU 10 HG3 0.07 0.08 0.08 -0.04 2.34 2.53 1y7pA1 ASN 11 H -0.03 0.26 0.24 -0.55 8.53 8.46 1y7pA1 ASN 11 HA -0.07 0.03 0.46 -0.75 4.76 4.42 1y7pA1 ASN 11 HB2 -0.03 0.07 0.12 -0.04 2.88 3.00 1y7pA1 ASN 11 HB3 -0.02 0.05 0.29 -0.04 2.79 3.06 1y7pA1 ASN 11 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.90 1y7pA1 ASN 11 HD22 -0.01 0.07 0.04 -0.04 7.74 7.80 1y7pA1 LYS 12 H -0.15 0.42 0.33 -0.55 8.42 8.46 1y7pA1 LYS 12 HA -0.06 0.19 0.89 -0.75 4.32 4.58 1y7pA1 LYS 12 HB2 -0.25 -0.02 0.00 -0.04 1.87 1.56 1y7pA1 LYS 12 HB3 -0.09 0.01 0.10 -0.04 1.79 1.76 1y7pA1 LYS 12 HG2 -0.03 0.05 -0.13 -0.04 1.46 1.30 1y7pA1 LYS 12 HG3 -0.07 -0.11 -0.61 -0.04 1.46 0.63 1y7pA1 LYS 12 HD2 0.05 0.01 -0.06 -0.04 1.69 1.65 1y7pA1 LYS 12 HD3 -0.09 -0.01 -0.02 -0.04 1.68 1.52 1y7pA1 LYS 12 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1y7pA1 LYS 12 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1y7pA1 ILE 13 H -0.05 0.18 0.16 -0.55 8.25 7.99 1y7pA1 ILE 13 HA -0.06 0.10 0.66 -0.75 4.18 4.12 1y7pA1 ILE 13 HB -0.03 0.04 0.10 -0.04 1.89 1.96 1y7pA1 ILE 13 HG12 -0.03 0.03 -0.01 -0.04 1.49 1.43 1y7pA1 ILE 13 HG13 -0.03 -0.00 0.05 -0.04 1.21 1.18 1y7pA1 ILE 13 HG23 -0.02 0.01 -0.00 -0.04 0.93 0.88 1y7pA1 ILE 13 HD13 -0.01 0.02 0.01 -0.04 0.88 0.86 1y7pA1 GLY 14 H -0.05 0.16 0.16 -0.55 8.43 8.16 1y7pA1 GLY 14 HA2 -0.02 0.01 0.37 -0.51 4.01 3.85 1y7pA1 GLY 14 HA3 -0.02 0.22 0.46 -0.51 4.01 4.17 1y7pA1 VAL 15 H -0.17 0.25 -0.92 -0.55 8.24 6.85 1y7pA1 VAL 15 HA -0.39 0.09 0.27 -0.75 4.13 3.35 1y7pA1 VAL 15 HB -0.26 0.06 0.06 -0.04 2.12 1.94 1y7pA1 VAL 15 HG13 -0.36 0.02 -0.18 -0.04 0.97 0.41 1y7pA1 VAL 15 HG23 -0.86 0.04 -0.04 -0.04 0.95 0.05 1y7pA1 LEU 16 H -0.09 0.07 -0.22 -0.55 8.37 7.58 1y7pA1 LEU 16 HA 0.01 0.14 0.38 -0.75 4.35 4.13 1y7pA1 LEU 16 HB2 -0.04 0.03 0.04 -0.04 1.64 1.62 1y7pA1 LEU 16 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.54 1y7pA1 LEU 16 HG 0.07 0.02 -0.15 -0.04 1.64 1.54 1y7pA1 LEU 16 HD13 0.06 0.01 -0.06 -0.04 0.93 0.90 1y7pA1 LEU 16 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.79 1y7pA1 ARG 17 H -0.02 -0.03 -0.24 -0.55 8.46 7.61 1y7pA1 ARG 17 HA -0.01 0.07 0.29 -0.75 4.34 3.94 1y7pA1 ARG 17 HB2 -0.01 -0.05 0.08 -0.04 1.90 1.88 1y7pA1 ARG 17 HB3 -0.00 0.09 0.12 -0.04 1.80 1.96 1y7pA1 ARG 17 HG2 0.01 0.04 -0.25 -0.04 1.67 1.43 1y7pA1 ARG 17 HG3 0.00 0.01 -0.02 -0.04 1.67 1.62 1y7pA1 ARG 17 HD2 0.01 0.02 -0.06 -0.04 3.22 3.15 1y7pA1 ARG 17 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 1y7pA1 ASP 18 H -0.01 0.53 -0.29 -0.55 8.40 8.09 1y7pA1 ASP 18 HA 0.04 0.04 0.42 -0.75 4.63 4.38 1y7pA1 ASP 18 HB2 -0.05 0.11 0.06 -0.04 2.71 2.79 1y7pA1 ASP 18 HB3 0.09 -0.01 0.02 -0.04 2.70 2.76 1y7pA1 LEU 19 H -0.06 0.31 -0.28 -0.55 8.37 7.79 1y7pA1 LEU 19 HA -0.16 0.04 0.44 -0.75 4.35 3.91 1y7pA1 LEU 19 HB2 0.08 0.13 0.18 -0.04 1.64 1.99 1y7pA1 LEU 19 HB3 0.11 -0.04 -0.02 -0.04 1.64 1.65 1y7pA1 LEU 19 HG -0.06 0.46 0.18 -0.04 1.64 2.18 1y7pA1 LEU 19 HD13 0.08 -0.05 -0.11 -0.04 0.93 0.80 1y7pA1 LEU 19 HD23 -0.16 -0.02 -0.04 -0.04 0.89 0.63 1y7pA1 THR 20 H -0.04 0.68 -0.01 -0.55 8.28 8.36 1y7pA1 THR 20 HA -0.24 0.07 0.38 -0.75 4.39 3.85 1y7pA1 THR 20 HB -0.06 0.01 0.05 -0.04 4.32 4.28 1y7pA1 THR 20 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 1y7pA1 THR 21 H -0.06 0.17 -0.92 -0.55 8.28 6.92 1y7pA1 THR 21 HA -0.03 0.13 0.63 -0.75 4.39 4.37 1y7pA1 THR 21 HB 0.01 0.13 0.12 -0.04 4.32 4.54 1y7pA1 THR 21 HG23 0.01 -0.03 -0.12 -0.04 1.22 1.04 1y7pA1 ILE 22 H -0.05 0.43 0.03 -0.55 8.25 8.11 1y7pA1 ILE 22 HA 0.00 0.01 0.38 -0.75 4.18 3.81 1y7pA1 ILE 22 HB -0.07 0.10 0.09 -0.04 1.89 1.97 1y7pA1 ILE 22 HG12 0.10 -0.06 0.03 -0.04 1.49 1.52 1y7pA1 ILE 22 HG13 0.02 0.26 0.12 -0.04 1.21 1.57 1y7pA1 ILE 22 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1y7pA1 ILE 22 HD13 0.17 -0.03 -0.15 -0.04 0.88 0.82 1y7pA1 ILE 23 H -0.11 0.18 -0.79 -0.55 8.25 6.98 1y7pA1 ILE 23 HA -0.08 0.05 0.35 -0.75 4.18 3.74 1y7pA1 ILE 23 HB -0.19 0.07 -0.04 -0.04 1.89 1.69 1y7pA1 ILE 23 HG12 -0.20 -0.06 -0.15 -0.04 1.49 1.04 1y7pA1 ILE 23 HG13 -0.24 0.33 0.01 -0.04 1.21 1.27 1y7pA1 ILE 23 HG23 -0.14 -0.02 -0.16 -0.04 0.93 0.56 1y7pA1 ILE 23 HD13 -0.72 -0.05 -0.12 -0.04 0.88 -0.05 1y7pA1 ALA 24 H -0.04 0.47 -0.96 -0.55 8.40 7.32 1y7pA1 ALA 24 HA -0.03 0.12 0.52 -0.75 4.34 4.20 1y7pA1 ALA 24 HB3 -0.02 0.05 -0.01 -0.04 1.41 1.38 1y7pA1 ASN 29 HA -0.02 -0.10 0.29 -0.75 4.76 4.17 1y7pA1 ASN 29 HB2 -0.00 -0.05 0.11 -0.04 2.88 2.89 1y7pA1 ASN 29 HB3 0.00 0.04 0.21 -0.04 2.79 3.00 1y7pA1 ASN 29 HD21 0.01 0.01 -0.09 -0.04 7.03 6.92 1y7pA1 ASN 29 HD22 0.01 -0.04 -0.06 -0.04 7.74 7.62 1y7pA1 ILE 30 H -0.04 0.13 0.10 -0.55 8.25 7.89 1y7pA1 ILE 30 HA -0.00 0.09 0.61 -0.75 4.18 4.13 1y7pA1 ILE 30 HB -0.04 -0.01 0.15 -0.04 1.89 1.96 1y7pA1 ILE 30 HG12 -0.20 -0.03 -0.07 -0.04 1.49 1.14 1y7pA1 ILE 30 HG13 -0.14 0.05 0.02 -0.04 1.21 1.10 1y7pA1 ILE 30 HG23 0.07 -0.02 -0.25 -0.04 0.93 0.68 1y7pA1 ILE 30 HD13 -0.36 -0.01 -0.03 -0.04 0.88 0.44 1y7pA1 THR 31 H 0.06 0.56 0.53 -0.55 8.28 8.87 1y7pA1 THR 31 HA 0.07 0.11 0.64 -0.75 4.39 4.46 1y7pA1 THR 31 HB 0.11 -0.04 0.17 -0.04 4.32 4.52 1y7pA1 THR 31 HG23 0.11 -0.02 0.00 -0.04 1.22 1.27 1y7pA1 PHE 32 H 0.17 0.30 0.28 -0.55 8.34 8.55 1y7pA1 PHE 32 HA 0.02 0.23 0.83 -0.75 4.62 4.94 1y7pA1 PHE 32 HB2 0.07 0.07 -0.08 -0.04 3.15 3.16 1y7pA1 PHE 32 HB3 0.08 -0.11 0.04 -0.04 3.06 3.04 1y7pA1 PHE 32 HD2 -0.05 0.01 -0.12 -0.04 7.28 7.08 1y7pA1 PHE 32 HE2 0.12 -0.00 -0.08 -0.04 7.38 7.37 1y7pA1 PHE 32 HZ 0.02 -0.01 -0.08 -0.04 7.32 7.21 1y7pA1 ALA 33 H -1.03 0.32 0.18 -0.55 8.40 7.31 1y7pA1 ALA 33 HA -0.28 0.29 0.84 -0.75 4.34 4.43 1y7pA1 ALA 33 HB3 0.07 0.01 -0.05 -0.04 1.41 1.40 1y7pA1 GLN 34 H -0.31 0.71 0.38 -0.55 8.47 8.71 1y7pA1 GLN 34 HA -0.15 0.13 0.72 -0.75 4.36 4.31 1y7pA1 GLN 34 HB2 -0.06 0.06 -0.11 -0.04 2.15 1.99 1y7pA1 GLN 34 HB3 0.27 -0.05 0.01 -0.04 2.02 2.20 1y7pA1 GLN 34 HG2 0.26 0.01 -0.18 -0.04 2.40 2.46 1y7pA1 GLN 34 HG3 0.12 0.04 0.10 -0.04 2.39 2.60 1y7pA1 GLN 34 HE21 0.06 -0.01 -0.03 -0.04 6.97 6.95 1y7pA1 GLN 34 HE22 0.11 0.04 0.01 -0.04 7.69 7.81 1y7pA1 THR 35 H 0.01 0.29 0.22 -0.55 8.28 8.26 1y7pA1 THR 35 HA -0.17 0.45 0.97 -0.75 4.39 4.89 1y7pA1 THR 35 HB -0.08 -0.05 -0.02 -0.04 4.32 4.13 1y7pA1 THR 35 HG23 -0.08 -0.02 -0.23 -0.04 1.22 0.84 1y7pA1 PHE 36 H -0.36 0.58 0.37 -0.55 8.34 8.37 1y7pA1 PHE 36 HA -0.03 0.08 0.54 -0.75 4.62 4.46 1y7pA1 PHE 36 HB2 -0.02 -0.00 0.13 -0.04 3.15 3.22 1y7pA1 PHE 36 HB3 -0.01 0.13 -0.06 -0.04 3.06 3.07 1y7pA1 PHE 36 HD2 0.00 0.08 -0.38 -0.04 7.28 6.94 1y7pA1 PHE 36 HE2 0.04 -0.03 -0.12 -0.04 7.38 7.24 1y7pA1 PHE 36 HZ 0.04 -0.01 -0.08 -0.04 7.32 7.24 1y7pA1 LEU 37 H 0.17 0.15 0.15 -0.55 8.37 8.30 1y7pA1 LEU 37 HA -0.00 0.22 0.88 -0.75 4.35 4.69 1y7pA1 LEU 37 HB2 0.05 -0.04 0.11 -0.04 1.64 1.72 1y7pA1 LEU 37 HB3 0.03 0.10 -0.05 -0.04 1.64 1.67 1y7pA1 LEU 37 HG 0.02 -0.09 -0.06 -0.04 1.64 1.46 1y7pA1 LEU 37 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1y7pA1 LEU 37 HD23 -0.02 0.03 -0.23 -0.04 0.89 0.62 1y7pA1 ILE 38 H 0.02 0.86 0.43 -0.55 8.25 9.01 1y7pA1 ILE 38 HA 0.19 -0.04 0.49 -0.75 4.18 4.07 1y7pA1 ILE 38 HB 0.07 0.23 0.35 -0.04 1.89 2.49 1y7pA1 ILE 38 HG12 0.04 -0.06 0.00 -0.04 1.49 1.43 1y7pA1 ILE 38 HG13 -0.04 0.07 0.03 -0.04 1.21 1.23 1y7pA1 ILE 38 HG23 0.12 -0.06 -0.19 -0.04 0.93 0.76 1y7pA1 ILE 38 HD13 0.06 -0.02 -0.06 -0.04 0.88 0.82 1y7pA1 LYS 39 H 0.02 0.08 0.25 -0.55 8.42 8.21 1y7pA1 LYS 39 HA -0.07 0.17 0.82 -0.75 4.32 4.49 1y7pA1 LYS 39 HB2 -0.14 0.04 0.15 -0.04 1.87 1.88 1y7pA1 LYS 39 HB3 -0.60 -0.02 -0.01 -0.04 1.79 1.12 1y7pA1 LYS 39 HG2 -0.16 0.00 0.12 -0.04 1.46 1.37 1y7pA1 LYS 39 HG3 -0.08 0.03 0.02 -0.04 1.46 1.39 1y7pA1 LYS 39 HD2 -0.08 -0.01 0.02 -0.04 1.69 1.58 1y7pA1 LYS 39 HD3 -0.13 0.00 0.02 -0.04 1.68 1.54 1y7pA1 LYS 39 HE2 -0.07 -0.01 -0.00 -0.04 2.99 2.87 1y7pA1 LYS 39 HE3 -0.62 -0.01 -0.04 -0.04 2.99 2.27 1y7pA1 HIS 40 H 0.02 0.05 0.04 -0.55 8.41 7.99 1y7pA1 HIS 40 HA 0.03 0.27 0.82 -0.75 4.63 5.00 1y7pA1 HIS 40 HB2 0.03 -0.02 -0.01 -0.04 3.26 3.23 1y7pA1 HIS 40 HB3 0.02 -0.11 0.17 -0.04 3.20 3.24 1y7pA1 HIS 40 HD2 0.02 0.11 0.09 -0.04 6.97 7.14 1y7pA1 HIS 40 HE1 0.00 0.00 -0.03 -0.04 7.75 7.68 1y7pA1 GLY 41 H 0.12 0.13 0.11 -0.55 8.43 8.24 1y7pA1 GLY 41 HA2 0.04 0.07 0.33 -0.51 4.01 3.94 1y7pA1 GLY 41 HA3 0.06 0.05 0.39 -0.51 4.01 3.99 1y7pA1 GLU 42 H -0.05 0.14 0.14 -0.55 8.60 8.28 1y7pA1 GLU 42 HA -0.04 0.10 0.40 -0.75 4.29 4.00 1y7pA1 GLU 42 HB2 -0.20 0.06 0.08 -0.04 2.09 1.99 1y7pA1 GLU 42 HB3 -0.11 -0.01 0.12 -0.04 1.99 1.95 1y7pA1 GLU 42 HG2 -0.23 -0.11 0.07 -0.04 2.34 2.03 1y7pA1 GLU 42 HG3 -1.00 0.07 -0.21 -0.04 2.34 1.15 1y7pA1 HIS 43 H 0.02 0.05 -0.35 -0.55 8.41 7.59 1y7pA1 HIS 43 HA 0.02 0.29 0.83 -0.75 4.63 5.02 1y7pA1 HIS 43 HB2 0.03 -0.03 0.02 -0.04 3.26 3.24 1y7pA1 HIS 43 HB3 0.01 -0.04 0.12 -0.04 3.20 3.25 1y7pA1 HIS 43 HD2 0.02 -0.02 -0.07 -0.04 6.97 6.86 1y7pA1 HIS 43 HE1 0.02 0.05 -0.09 -0.04 7.75 7.68 1y7pA1 GLU 44 H 0.08 0.32 -0.45 -0.55 8.60 8.00 1y7pA1 GLU 44 HA 0.07 0.03 0.17 -0.75 4.29 3.80 1y7pA1 GLU 44 HB2 0.08 -0.14 -0.43 -0.04 2.09 1.56 1y7pA1 GLU 44 HB3 0.06 0.01 -0.07 -0.04 1.99 1.96 1y7pA1 GLU 44 HG2 0.04 -0.03 -0.42 -0.04 2.34 1.89 1y7pA1 GLU 44 HG3 0.02 0.04 -0.22 -0.04 2.34 2.14 1y7pA1 GLY 45 H 0.03 0.91 0.36 -0.55 8.43 9.18 1y7pA1 GLY 45 HA2 0.02 -0.03 0.37 -0.51 4.01 3.86 1y7pA1 GLY 45 HA3 0.02 0.13 0.75 -0.51 4.01 4.40 1y7pA1 LYS 46 H 0.03 0.36 -0.08 -0.55 8.42 8.18 1y7pA1 LYS 46 HA -0.02 0.03 0.88 -0.75 4.32 4.45 1y7pA1 LYS 46 HB2 0.02 0.10 -0.02 -0.04 1.87 1.93 1y7pA1 LYS 46 HB3 -0.08 -0.04 0.01 -0.04 1.79 1.64 1y7pA1 LYS 46 HG2 -0.08 0.12 -0.23 -0.04 1.46 1.23 1y7pA1 LYS 46 HG3 -0.02 -0.06 -0.05 -0.04 1.46 1.29 1y7pA1 LYS 46 HD2 -0.29 -0.05 -0.08 -0.04 1.69 1.23 1y7pA1 LYS 46 HD3 -0.08 -0.00 -0.13 -0.04 1.68 1.42 1y7pA1 LYS 46 HE2 0.09 -0.01 -0.19 -0.04 2.99 2.83 1y7pA1 LYS 46 HE3 0.14 0.03 -0.05 -0.04 2.99 3.07 1y7pA1 ALA 47 H -0.07 0.81 0.33 -0.55 8.40 8.93 1y7pA1 ALA 47 HA -0.11 0.20 1.11 -0.75 4.34 4.78 1y7pA1 ALA 47 HB3 -0.10 -0.01 -0.10 -0.04 1.41 1.16 1y7pA1 LEU 48 H -0.38 0.81 0.45 -0.55 8.37 8.71 1y7pA1 LEU 48 HA -0.21 0.21 0.96 -0.75 4.35 4.56 1y7pA1 LEU 48 HB2 -0.39 -0.05 0.08 -0.04 1.64 1.23 1y7pA1 LEU 48 HB3 -1.36 -0.03 0.20 -0.04 1.64 0.41 1y7pA1 LEU 48 HG -0.22 -0.04 -0.06 -0.04 1.64 1.28 1y7pA1 LEU 48 HD13 -0.28 0.00 -0.34 -0.04 0.93 0.27 1y7pA1 LEU 48 HD23 -0.06 0.05 -0.05 -0.04 0.89 0.79 1y7pA1 ILE 49 H -0.14 1.23 0.44 -0.55 8.25 9.23 1y7pA1 ILE 49 HA -0.25 0.22 1.18 -0.75 4.18 4.58 1y7pA1 ILE 49 HB -0.13 -0.01 0.05 -0.04 1.89 1.76 1y7pA1 ILE 49 HG12 -0.18 -0.01 -0.17 -0.04 1.49 1.09 1y7pA1 ILE 49 HG13 -0.15 -0.03 -0.49 -0.04 1.21 0.51 1y7pA1 ILE 49 HG23 -0.47 -0.00 -0.19 -0.04 0.93 0.23 1y7pA1 ILE 49 HD13 -0.07 -0.01 -0.18 -0.04 0.88 0.58 1y7pA1 TYR 50 H -0.19 0.80 0.38 -0.55 8.29 8.73 1y7pA1 TYR 50 HA -0.11 0.45 1.18 -0.75 4.56 5.33 1y7pA1 TYR 50 HB2 0.03 -0.05 -0.11 -0.04 3.06 2.89 1y7pA1 TYR 50 HB3 0.11 -0.03 0.09 -0.04 2.98 3.10 1y7pA1 TYR 50 HD2 0.32 0.01 -0.31 -0.04 7.15 7.14 1y7pA1 TYR 50 HE2 0.01 -0.08 -0.21 -0.04 6.85 6.53 1y7pA1 PHE 51 H -0.25 0.56 0.34 -0.55 8.34 8.44 1y7pA1 PHE 51 HA -0.20 0.23 1.08 -0.75 4.62 4.98 1y7pA1 PHE 51 HB2 -0.07 0.01 0.07 -0.04 3.15 3.12 1y7pA1 PHE 51 HB3 -0.07 0.03 -0.04 -0.04 3.06 2.94 1y7pA1 PHE 51 HD2 -0.08 0.06 -0.02 -0.04 7.28 7.20 1y7pA1 PHE 51 HE2 -0.07 -0.01 -0.12 -0.04 7.38 7.13 1y7pA1 PHE 51 HZ -0.07 -0.05 -0.13 -0.04 7.32 7.03 1y7pA1 GLU 52 H 0.08 0.72 0.28 -0.55 8.60 9.13 1y7pA1 GLU 52 HA -0.11 0.38 0.97 -0.75 4.29 4.77 1y7pA1 GLU 52 HB2 0.24 -0.03 0.19 -0.04 2.09 2.45 1y7pA1 GLU 52 HB3 0.09 0.01 0.06 -0.04 1.99 2.11 1y7pA1 GLU 52 HG2 0.00 0.01 -0.16 -0.04 2.34 2.16 1y7pA1 GLU 52 HG3 -0.18 -0.01 -0.26 -0.04 2.34 1.85 1y7pA1 ILE 53 H -0.05 0.47 0.19 -0.55 8.25 8.31 1y7pA1 ILE 53 HA 0.00 0.33 1.22 -0.75 4.18 4.98 1y7pA1 ILE 53 HB 0.06 -0.10 -0.02 -0.04 1.89 1.79 1y7pA1 ILE 53 HG12 -0.04 0.01 -0.29 -0.04 1.49 1.13 1y7pA1 ILE 53 HG13 0.05 -0.15 -0.32 -0.04 1.21 0.74 1y7pA1 ILE 53 HG23 0.00 0.00 -0.33 -0.04 0.93 0.56 1y7pA1 ILE 53 HD13 -0.10 0.01 -0.16 -0.04 0.88 0.59 1y7pA1 GLU 54 H -0.00 0.75 0.40 -0.55 8.60 9.20 1y7pA1 GLU 54 HA -0.04 0.14 0.91 -0.75 4.29 4.54 1y7pA1 GLU 54 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.13 1y7pA1 GLU 54 HB3 -0.01 -0.07 0.09 -0.04 1.99 1.96 1y7pA1 GLU 54 HG2 0.01 0.12 0.22 -0.04 2.34 2.64 1y7pA1 GLU 54 HG3 0.00 0.01 0.10 -0.04 2.34 2.42 1y7pA1 GLY 55 H -0.02 0.08 0.10 -0.55 8.43 8.04 1y7pA1 GLY 55 HA2 0.00 -0.08 0.43 -0.51 4.01 3.85 1y7pA1 GLY 55 HA3 -0.00 0.10 0.43 -0.51 4.01 4.02 1y7pA1 GLY 56 H 0.01 0.06 0.16 -0.55 8.43 8.12 1y7pA1 GLY 56 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 1y7pA1 GLY 56 HA3 0.02 0.31 0.80 -0.51 4.01 4.63 1y7pA1 ASP 57 H 0.02 0.27 0.06 -0.55 8.40 8.21 1y7pA1 ASP 57 HA 0.05 0.18 0.88 -0.75 4.63 4.99 1y7pA1 ASP 57 HB2 0.02 0.08 0.09 -0.04 2.71 2.86 1y7pA1 ASP 57 HB3 0.01 0.00 0.26 -0.04 2.70 2.93 1y7pA1 PHE 58 H 0.19 0.36 -0.14 -0.55 8.34 8.20 1y7pA1 PHE 58 HA -0.02 0.13 0.27 -0.75 4.62 4.25 1y7pA1 PHE 58 HB2 -0.01 0.14 -0.01 -0.04 3.15 3.22 1y7pA1 PHE 58 HB3 -0.00 -0.07 0.06 -0.04 3.06 3.00 1y7pA1 PHE 58 HD2 -0.01 -0.00 -0.10 -0.04 7.28 7.13 1y7pA1 PHE 58 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.23 1y7pA1 PHE 58 HZ 0.02 0.07 -0.03 -0.04 7.32 7.33 1y7pA1 GLU 59 H 0.13 0.11 -0.16 -0.55 8.60 8.13 1y7pA1 GLU 59 HA -0.06 0.09 0.32 -0.75 4.29 3.87 1y7pA1 GLU 59 HB2 0.02 -0.01 0.01 -0.04 2.09 2.07 1y7pA1 GLU 59 HB3 0.01 0.05 0.03 -0.04 1.99 2.05 1y7pA1 GLU 59 HG2 0.05 0.06 0.03 -0.04 2.34 2.45 1y7pA1 GLU 59 HG3 0.11 0.04 0.04 -0.04 2.34 2.49 1y7pA1 LYS 60 H -0.00 0.09 -0.33 -0.55 8.42 7.62 1y7pA1 LYS 60 HA -0.02 0.05 0.44 -0.75 4.32 4.03 1y7pA1 LYS 60 HB2 -0.00 -0.06 0.12 -0.04 1.87 1.89 1y7pA1 LYS 60 HB3 -0.01 0.15 0.19 -0.04 1.79 2.08 1y7pA1 LYS 60 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 1y7pA1 LYS 60 HG3 -0.01 0.04 -0.17 -0.04 1.46 1.27 1y7pA1 LYS 60 HD2 -0.01 -0.05 0.09 -0.04 1.69 1.67 1y7pA1 LYS 60 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.64 1y7pA1 LYS 60 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.96 1y7pA1 LYS 60 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1y7pA1 ILE 61 H -0.05 0.58 0.00 -0.55 8.25 8.23 1y7pA1 ILE 61 HA -0.04 0.01 0.30 -0.75 4.18 3.70 1y7pA1 ILE 61 HB -0.13 0.09 0.04 -0.04 1.89 1.84 1y7pA1 ILE 61 HG12 -0.04 0.11 -0.07 -0.04 1.49 1.45 1y7pA1 ILE 61 HG13 -0.03 0.04 0.05 -0.04 1.21 1.23 1y7pA1 ILE 61 HG23 -0.10 -0.01 -0.14 -0.04 0.93 0.64 1y7pA1 ILE 61 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.65 1y7pA1 LEU 62 H -0.20 0.37 -0.61 -0.55 8.37 7.38 1y7pA1 LEU 62 HA -0.22 0.01 0.38 -0.75 4.35 3.77 1y7pA1 LEU 62 HB2 -0.13 0.20 0.23 -0.04 1.64 1.89 1y7pA1 LEU 62 HB3 -0.15 -0.06 0.00 -0.04 1.64 1.39 1y7pA1 LEU 62 HG -0.51 0.36 -0.16 -0.04 1.64 1.29 1y7pA1 LEU 62 HD13 -0.07 -0.02 0.01 -0.04 0.93 0.80 1y7pA1 LEU 62 HD23 -0.69 -0.02 -0.09 -0.04 0.89 0.05 1y7pA1 GLU 63 H -0.07 0.50 0.07 -0.55 8.60 8.56 1y7pA1 GLU 63 HA -0.03 -0.02 0.39 -0.75 4.29 3.87 1y7pA1 GLU 63 HB2 -0.03 0.05 0.23 -0.04 2.09 2.30 1y7pA1 GLU 63 HB3 -0.02 0.09 0.18 -0.04 1.99 2.20 1y7pA1 GLU 63 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.24 1y7pA1 GLU 63 HG3 -0.02 -0.03 0.07 -0.04 2.34 2.31 1y7pA1 ARG 64 H -0.02 0.72 -0.13 -0.55 8.46 8.48 1y7pA1 ARG 64 HA 0.03 0.02 0.43 -0.75 4.34 4.06 1y7pA1 ARG 64 HB2 0.02 0.04 0.02 -0.04 1.90 1.94 1y7pA1 ARG 64 HB3 0.08 -0.04 0.02 -0.04 1.80 1.82 1y7pA1 ARG 64 HG2 0.00 -0.06 -0.05 -0.04 1.67 1.52 1y7pA1 ARG 64 HG3 -0.01 0.19 -0.36 -0.04 1.67 1.45 1y7pA1 ARG 64 HD2 0.00 -0.05 -0.06 -0.04 3.22 3.07 1y7pA1 ARG 64 HD3 0.00 0.05 -0.08 -0.04 3.22 3.15 1y7pA1 VAL 65 H 0.02 0.53 -0.20 -0.55 8.24 8.05 1y7pA1 VAL 65 HA 0.27 0.04 0.60 -0.75 4.13 4.29 1y7pA1 VAL 65 HB -0.03 0.12 0.14 -0.04 2.12 2.32 1y7pA1 VAL 65 HG13 -0.09 -0.03 -0.07 -0.04 0.97 0.74 1y7pA1 VAL 65 HG23 -0.09 0.04 0.03 -0.04 0.95 0.90 1y7pA1 LYS 66 H 0.03 0.47 -0.06 -0.55 8.42 8.30 1y7pA1 LYS 66 HA 0.02 0.03 0.35 -0.75 4.32 3.97 1y7pA1 LYS 66 HB2 -0.01 0.14 0.09 -0.04 1.87 2.05 1y7pA1 LYS 66 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 1y7pA1 LYS 66 HG2 -0.01 -0.06 -0.00 -0.04 1.46 1.34 1y7pA1 LYS 66 HG3 -0.02 0.46 0.08 -0.04 1.46 1.94 1y7pA1 LYS 66 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.58 1y7pA1 LYS 66 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 1y7pA1 LYS 66 HE2 -0.05 -0.07 -0.36 -0.04 2.99 2.47 1y7pA1 LYS 66 HE3 -0.03 -0.05 -0.09 -0.04 2.99 2.78 1y7pA1 THR 67 H 0.03 0.21 -0.58 -0.55 8.28 7.39 1y7pA1 THR 67 HA -0.09 0.01 0.29 -0.75 4.39 3.85 1y7pA1 THR 67 HB -0.20 -0.10 0.09 -0.04 4.32 4.08 1y7pA1 THR 67 HG23 -0.05 0.02 0.05 -0.04 1.22 1.20 1y7pA1 PHE 68 H 0.18 0.65 -0.56 -0.55 8.34 8.06 1y7pA1 PHE 68 HA -0.28 0.01 0.73 -0.75 4.62 4.33 1y7pA1 PHE 68 HB2 -0.35 0.23 0.17 -0.04 3.15 3.16 1y7pA1 PHE 68 HB3 -1.15 -0.23 0.04 -0.04 3.06 1.68 1y7pA1 PHE 68 HD2 -0.24 0.05 0.10 -0.04 7.28 7.15 1y7pA1 PHE 68 HE2 0.01 0.07 -0.01 -0.04 7.38 7.40 1y7pA1 PHE 68 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.23 1y7pA1 ASP 69 H -0.20 0.12 0.20 -0.55 8.40 7.97 1y7pA1 ASP 69 HA -0.06 0.23 0.49 -0.75 4.63 4.53 1y7pA1 ASP 69 HB2 -0.02 0.02 0.15 -0.04 2.71 2.82 1y7pA1 ASP 69 HB3 -0.07 0.04 0.15 -0.04 2.70 2.78 1y7pA1 TYR 70 H -0.51 0.05 -0.31 -0.55 8.29 6.97 1y7pA1 TYR 70 HA 0.02 0.23 0.84 -0.75 4.56 4.89 1y7pA1 TYR 70 HB2 0.01 -0.14 0.24 -0.04 3.06 3.12 1y7pA1 TYR 70 HB3 0.03 0.02 0.03 -0.04 2.98 3.03 1y7pA1 TYR 70 HD2 0.04 0.00 -0.18 -0.04 7.15 6.97 1y7pA1 TYR 70 HE2 0.02 0.04 -0.04 -0.04 6.85 6.82 1y7pA1 ILE 71 H -0.04 0.39 -0.31 -0.55 8.25 7.74 1y7pA1 ILE 71 HA 0.09 0.05 0.81 -0.75 4.18 4.37 1y7pA1 ILE 71 HB -0.01 0.32 0.16 -0.04 1.89 2.32 1y7pA1 ILE 71 HG12 0.01 0.06 -0.11 -0.04 1.49 1.41 1y7pA1 ILE 71 HG13 0.03 -0.01 -0.01 -0.04 1.21 1.18 1y7pA1 ILE 71 HG23 0.01 0.02 -0.34 -0.04 0.93 0.57 1y7pA1 ILE 71 HD13 -0.03 -0.06 -0.13 -0.04 0.88 0.63 1y7pA1 ILE 72 H -0.02 0.57 0.38 -0.55 8.25 8.63 1y7pA1 ILE 72 HA -0.02 0.13 0.66 -0.75 4.18 4.20 1y7pA1 ILE 72 HB -0.20 -0.14 0.07 -0.04 1.89 1.58 1y7pA1 ILE 72 HG12 -0.06 0.01 -0.17 -0.04 1.49 1.23 1y7pA1 ILE 72 HG13 -0.21 -0.05 -0.18 -0.04 1.21 0.73 1y7pA1 ILE 72 HG23 -0.25 -0.01 -0.11 -0.04 0.93 0.52 1y7pA1 ILE 72 HD13 -0.02 0.02 -0.20 -0.04 0.88 0.63 1y7pA1 GLU 73 H -0.06 0.15 0.31 -0.55 8.60 8.46 1y7pA1 GLU 73 HA 0.02 0.24 0.90 -0.75 4.29 4.69 1y7pA1 GLU 73 HB2 0.00 -0.11 0.05 -0.04 2.09 1.99 1y7pA1 GLU 73 HB3 0.04 0.05 0.02 -0.04 1.99 2.06 1y7pA1 GLU 73 HG2 0.07 0.09 -0.02 -0.04 2.34 2.44 1y7pA1 GLU 73 HG3 0.07 -0.05 -0.23 -0.04 2.34 2.09 1y7pA1 ILE 74 H 0.02 0.35 0.24 -0.55 8.25 8.32 1y7pA1 ILE 74 HA 0.02 0.25 0.76 -0.75 4.18 4.46 1y7pA1 ILE 74 HB -0.00 -0.03 -0.02 -0.04 1.89 1.79 1y7pA1 ILE 74 HG12 0.00 0.05 0.06 -0.04 1.49 1.56 1y7pA1 ILE 74 HG13 0.00 -0.07 -0.80 -0.04 1.21 0.30 1y7pA1 ILE 74 HG23 -0.03 0.00 -0.01 -0.04 0.93 0.85 1y7pA1 ILE 74 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.71 1y7pA1 GLU 75 H 0.06 0.39 0.24 -0.55 8.60 8.74 1y7pA1 GLU 75 HA 0.06 -0.01 0.44 -0.75 4.29 4.03 1y7pA1 GLU 75 HB2 0.05 0.29 0.15 -0.04 2.09 2.53 1y7pA1 GLU 75 HB3 0.07 -0.09 -0.15 -0.04 1.99 1.77 1y7pA1 GLU 75 HG2 0.07 0.28 0.08 -0.04 2.34 2.73 1y7pA1 GLU 75 HG3 0.05 -0.05 0.16 -0.04 2.34 2.46 1y7pA1 GLU 76 H 0.13 0.10 0.20 -0.55 8.60 8.49 1y7pA1 GLU 76 HA 0.29 0.29 0.93 -0.75 4.29 5.05 1y7pA1 GLU 76 HB2 0.52 -0.05 0.14 -0.04 2.09 2.66 1y7pA1 GLU 76 HB3 0.17 -0.06 0.14 -0.04 1.99 2.20 1y7pA1 GLU 76 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 1y7pA1 GLU 76 HG3 -0.02 0.39 0.35 -0.04 2.34 3.02 1y7pA1 GLU 77 H 0.09 0.45 0.17 -0.55 8.60 8.76 1y7pA1 GLU 77 HA 0.03 0.19 0.68 -0.75 4.29 4.44 1y7pA1 GLU 77 HB2 0.18 -0.08 -0.21 -0.04 2.09 1.94 1y7pA1 GLU 77 HB3 -0.04 -0.04 0.07 -0.04 1.99 1.94 1y7pA1 GLU 77 HG2 0.13 -0.05 -0.74 -0.04 2.34 1.65 1y7pA1 GLU 77 HG3 0.05 -0.03 -0.20 -0.04 2.34 2.12 1y7pA1 GLU 78 H -0.06 0.20 0.10 -0.55 8.60 8.29 1y7pA1 GLU 78 HA -0.04 0.14 0.82 -0.75 4.29 4.45 1y7pA1 GLU 78 HB2 -0.09 -0.02 0.09 -0.04 2.09 2.02 1y7pA1 GLU 78 HB3 -0.08 0.07 -0.08 -0.04 1.99 1.86 1y7pA1 GLU 78 HG2 -0.04 -0.04 -0.10 -0.04 2.34 2.12 1y7pA1 GLU 78 HG3 -0.05 0.07 -0.04 -0.04 2.34 2.28 1y7pA1 SER 79 H -0.02 0.20 0.11 -0.55 8.46 8.20 1y7pA1 SER 79 HA 0.05 0.06 0.28 -0.75 4.49 4.13 1y7pA1 SER 79 HB2 0.07 -0.00 0.04 -0.04 3.95 4.01 1y7pA1 SER 79 HB3 0.02 0.13 0.04 -0.04 3.93 4.08 1y7pA1 PHE 80 H -0.00 0.19 0.12 -0.55 8.34 8.10 1y7pA1 PHE 80 HA 0.00 0.08 0.41 -0.75 4.62 4.36 1y7pA1 PHE 80 HB2 -0.01 -0.00 0.04 -0.04 3.15 3.13 1y7pA1 PHE 80 HB3 0.07 0.11 -0.04 -0.04 3.06 3.17 1y7pA1 PHE 80 HD2 0.03 -0.01 -0.01 -0.04 7.28 7.24 1y7pA1 PHE 80 HE2 0.16 0.01 -0.08 -0.04 7.38 7.43 1y7pA1 PHE 80 HZ -0.11 -0.01 -0.08 -0.04 7.32 7.09 1y7pA1 GLU 81 H 0.11 -0.01 -0.47 -0.55 8.60 7.69 1y7pA1 GLU 81 HA 0.04 0.17 0.39 -0.75 4.29 4.13 1y7pA1 GLU 81 HB2 0.03 0.02 -0.00 -0.04 2.09 2.10 1y7pA1 GLU 81 HB3 0.04 -0.07 -0.03 -0.04 1.99 1.89 1y7pA1 GLU 81 HG2 0.01 0.02 -0.07 -0.04 2.34 2.26 1y7pA1 GLU 81 HG3 0.01 0.04 -0.18 -0.04 2.34 2.17 1y7pA1 ARG 82 H 0.01 0.21 -0.32 -0.55 8.46 7.81 1y7pA1 ARG 82 HA -0.01 0.18 0.53 -0.75 4.34 4.28 1y7pA1 ARG 82 HB2 -0.04 -0.01 -0.01 -0.04 1.90 1.80 1y7pA1 ARG 82 HB3 -0.04 0.04 0.02 -0.04 1.80 1.78 1y7pA1 ARG 82 HG2 -0.01 -0.12 -0.04 -0.04 1.67 1.46 1y7pA1 ARG 82 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.60 1y7pA1 ARG 82 HD2 -0.02 0.03 0.02 -0.04 3.22 3.21 1y7pA1 ARG 82 HD3 -0.01 0.08 -0.05 -0.04 3.22 3.20 1y7pA1 VAL 83 H -0.06 0.16 -0.26 -0.55 8.24 7.53 1y7pA1 VAL 83 HA -0.16 0.22 0.82 -0.75 4.13 4.25 1y7pA1 VAL 83 HB -0.39 -0.07 0.06 -0.04 2.12 1.69 1y7pA1 VAL 83 HG13 -0.87 -0.00 -0.17 -0.04 0.97 -0.11 1y7pA1 VAL 83 HG23 -0.19 -0.01 -0.12 -0.04 0.95 0.59 1y7pA1 PHE 84 H 0.04 0.29 0.12 -0.55 8.34 8.23 1y7pA1 PHE 84 HA 0.03 0.17 0.73 -0.75 4.62 4.79 1y7pA1 PHE 84 HB2 0.07 0.04 0.04 -0.04 3.15 3.26 1y7pA1 PHE 84 HB3 0.00 -0.01 -0.01 -0.04 3.06 3.00 1y7pA1 PHE 84 HD2 0.14 0.03 -0.05 -0.04 7.28 7.37 1y7pA1 PHE 84 HE2 0.11 -0.02 -0.06 -0.04 7.38 7.36 1y7pA1 PHE 84 HZ 0.05 -0.03 -0.06 -0.04 7.32 7.24 1y7pA1 GLY 85 H 0.09 0.11 -0.13 -0.55 8.43 7.96 1y7pA1 GLY 85 HA2 0.03 0.09 0.38 -0.51 4.01 4.00 1y7pA1 GLY 85 HA3 0.04 0.08 0.13 -0.51 4.01 3.74 1y7pA1 LYS 86 H -0.00 0.43 0.30 -0.55 8.42 8.60 1y7pA1 LYS 86 HA -0.05 0.15 0.66 -0.75 4.32 4.33 1y7pA1 LYS 86 HB2 -0.02 -0.02 0.15 -0.04 1.87 1.94 1y7pA1 LYS 86 HB3 -0.02 0.01 0.10 -0.04 1.79 1.83 1y7pA1 LYS 86 HG2 -0.03 0.01 0.06 -0.04 1.46 1.45 1y7pA1 LYS 86 HG3 -0.02 -0.05 0.12 -0.04 1.46 1.47 1y7pA1 LYS 86 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.59 1y7pA1 LYS 86 HD3 -0.03 0.04 0.01 -0.04 1.68 1.66 1y7pA1 LYS 86 HE2 -0.02 -0.06 0.05 -0.04 2.99 2.91 1y7pA1 LYS 86 HE3 -0.04 0.05 0.05 -0.04 2.99 3.01 1y7pA1 ARG 87 H -0.03 0.62 0.36 -0.55 8.46 8.85 1y7pA1 ARG 87 HA -0.01 0.31 1.32 -0.75 4.34 5.21 1y7pA1 ARG 87 HB2 -0.04 -0.10 -0.12 -0.04 1.90 1.61 1y7pA1 ARG 87 HB3 -0.04 -0.05 -0.12 -0.04 1.80 1.55 1y7pA1 ARG 87 HG2 -0.04 -0.01 -0.29 -0.04 1.67 1.29 1y7pA1 ARG 87 HG3 -0.05 0.08 -0.34 -0.04 1.67 1.32 1y7pA1 ARG 87 HD2 -0.10 0.03 -0.11 -0.04 3.22 3.00 1y7pA1 ARG 87 HD3 -0.07 0.01 -0.30 -0.04 3.22 2.81 1y7pA1 VAL 88 H -0.01 0.67 0.42 -0.55 8.24 8.78 1y7pA1 VAL 88 HA 0.00 0.16 0.90 -0.75 4.13 4.44 1y7pA1 VAL 88 HB 0.00 -0.04 0.18 -0.04 2.12 2.22 1y7pA1 VAL 88 HG13 0.00 -0.02 -0.21 -0.04 0.97 0.70 1y7pA1 VAL 88 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 1y7pA1 ILE 89 H -0.01 0.77 0.46 -0.55 8.25 8.93 1y7pA1 ILE 89 HA -0.02 0.34 1.02 -0.75 4.18 4.76 1y7pA1 ILE 89 HB -0.01 -0.06 0.13 -0.04 1.89 1.91 1y7pA1 ILE 89 HG12 -0.01 0.04 -0.11 -0.04 1.49 1.37 1y7pA1 ILE 89 HG13 -0.01 0.02 -0.06 -0.04 1.21 1.11 1y7pA1 ILE 89 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.71 1y7pA1 ILE 89 HD13 -0.03 0.02 -0.19 -0.04 0.88 0.64 1y7pA1 ILE 90 H -0.02 0.53 0.38 -0.55 8.25 8.59 1y7pA1 ILE 90 HA -0.01 0.27 1.14 -0.75 4.18 4.82 1y7pA1 ILE 90 HB -0.01 -0.08 0.06 -0.04 1.89 1.82 1y7pA1 ILE 90 HG12 -0.01 0.01 -0.22 -0.04 1.49 1.24 1y7pA1 ILE 90 HG13 -0.01 0.06 -0.46 -0.04 1.21 0.76 1y7pA1 ILE 90 HG23 -0.01 -0.00 -0.08 -0.04 0.93 0.80 1y7pA1 ILE 90 HD13 -0.01 -0.02 -0.22 -0.04 0.88 0.60 1y7pA1 LEU 91 H -0.01 0.62 0.38 -0.55 8.37 8.81 1y7pA1 LEU 91 HA -0.01 0.33 1.04 -0.75 4.35 4.96 1y7pA1 LEU 91 HB2 -0.01 -0.05 0.01 -0.04 1.64 1.56 1y7pA1 LEU 91 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.61 1y7pA1 LEU 91 HG -0.01 -0.04 -0.42 -0.04 1.64 1.12 1y7pA1 LEU 91 HD13 -0.01 0.01 -0.23 -0.04 0.93 0.66 1y7pA1 LEU 91 HD23 -0.01 0.05 -0.04 -0.04 0.89 0.84 1y7pA1 GLY 92 H -0.01 0.30 0.39 -0.55 8.43 8.57 1y7pA1 GLY 92 HA2 -0.00 0.02 0.41 -0.51 4.01 3.93 1y7pA1 GLY 92 HA3 -0.00 0.42 1.03 -0.51 4.01 4.94 1y7pA1 GLY 93 H 0.00 0.29 0.40 -0.55 8.43 8.58 1y7pA1 GLY 93 HA2 0.00 0.08 0.55 -0.51 4.01 4.12 1y7pA1 GLY 93 HA3 0.00 -0.05 0.39 -0.51 4.01 3.84 1y7pA1 GLY 94 H -0.00 0.16 0.17 -0.55 8.43 8.21 1y7pA1 GLY 94 HA2 -0.00 0.14 0.32 -0.51 4.01 3.96 1y7pA1 GLY 94 HA3 -0.00 0.09 0.36 -0.51 4.01 3.95 1y7pA1 ALA 95 H -0.00 0.10 -0.03 -0.55 8.40 7.93 1y7pA1 ALA 95 HA -0.00 0.12 0.39 -0.75 4.34 4.10 1y7pA1 ALA 95 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 1y7pA1 LEU 96 H -0.00 0.06 -0.23 -0.55 8.37 7.66 1y7pA1 LEU 96 HA -0.01 0.06 0.40 -0.75 4.35 4.05 1y7pA1 LEU 96 HB2 -0.00 0.06 -0.14 -0.04 1.64 1.52 1y7pA1 LEU 96 HB3 -0.01 0.01 -0.11 -0.04 1.64 1.50 1y7pA1 LEU 96 HG 0.00 -0.08 -0.05 -0.04 1.64 1.47 1y7pA1 LEU 96 HD13 0.00 0.00 -0.17 -0.04 0.93 0.73 1y7pA1 LEU 96 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.84 1y7pA1 VAL 97 H -0.00 0.59 -0.26 -0.55 8.24 8.02 1y7pA1 VAL 97 HA -0.01 0.02 0.26 -0.75 4.13 3.65 1y7pA1 VAL 97 HB -0.01 0.09 -0.05 -0.04 2.12 2.11 1y7pA1 VAL 97 HG13 -0.01 -0.01 -0.32 -0.04 0.97 0.59 1y7pA1 VAL 97 HG23 -0.01 0.05 -0.39 -0.04 0.95 0.56 1y7pA1 SER 98 H -0.01 0.54 -0.20 -0.55 8.46 8.25 1y7pA1 SER 98 HA -0.01 0.05 0.35 -0.75 4.49 4.13 1y7pA1 SER 98 HB2 -0.01 0.08 0.09 -0.04 3.95 4.07 1y7pA1 SER 98 HB3 -0.01 -0.02 -0.00 -0.04 3.93 3.86 1y7pA1 GLN 99 H -0.01 0.49 -0.16 -0.55 8.47 8.25 1y7pA1 GLN 99 HA -0.01 0.03 0.39 -0.75 4.36 4.02 1y7pA1 GLN 99 HB2 -0.01 0.11 0.16 -0.04 2.15 2.37 1y7pA1 GLN 99 HB3 -0.01 -0.15 -0.04 -0.04 2.02 1.78 1y7pA1 GLN 99 HG2 -0.01 0.22 0.03 -0.04 2.40 2.60 1y7pA1 GLN 99 HG3 -0.01 -0.05 -0.01 -0.04 2.39 2.28 1y7pA1 GLN 99 HE21 -0.01 0.03 0.00 -0.04 6.97 6.96 1y7pA1 GLN 99 HE22 -0.01 -0.05 0.01 -0.04 7.69 7.60 1y7pA1 VAL 100 H -0.01 0.59 -0.22 -0.55 8.24 8.05 1y7pA1 VAL 100 HA -0.01 0.17 0.25 -0.75 4.13 3.79 1y7pA1 VAL 100 HB -0.01 0.16 0.06 -0.04 2.12 2.29 1y7pA1 VAL 100 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 1y7pA1 VAL 100 HG23 -0.01 0.04 -0.03 -0.04 0.95 0.91 1y7pA1 ALA 101 H -0.01 0.51 -0.28 -0.55 8.40 8.08 1y7pA1 ALA 101 HA -0.00 -0.01 0.28 -0.75 4.34 3.85 1y7pA1 ALA 101 HB3 -0.01 0.04 0.04 -0.04 1.41 1.44 1y7pA1 ILE 102 H -0.01 0.53 -0.27 -0.55 8.25 7.95 1y7pA1 ILE 102 HA -0.00 0.02 0.39 -0.75 4.18 3.83 1y7pA1 ILE 102 HB -0.01 0.17 0.19 -0.04 1.89 2.20 1y7pA1 ILE 102 HG12 -0.00 -0.03 0.02 -0.04 1.49 1.44 1y7pA1 ILE 102 HG13 -0.00 0.22 0.06 -0.04 1.21 1.44 1y7pA1 ILE 102 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1y7pA1 ILE 102 HD13 -0.01 -0.04 -0.03 -0.04 0.88 0.77 1y7pA1 GLY 103 H -0.01 0.37 -0.12 -0.55 8.43 8.13 1y7pA1 GLY 103 HA2 -0.01 -0.00 0.41 -0.51 4.01 3.90 1y7pA1 GLY 103 HA3 -0.01 0.19 0.43 -0.51 4.01 4.11 1y7pA1 ALA 104 H -0.00 0.55 -0.11 -0.55 8.40 8.30 1y7pA1 ALA 104 HA 0.01 0.11 0.20 -0.75 4.34 3.91 1y7pA1 ALA 104 HB3 0.01 -0.00 0.00 -0.04 1.41 1.37 1y7pA1 ILE 105 H 0.01 0.79 -0.06 -0.55 8.25 8.43 1y7pA1 ILE 105 HA 0.02 0.04 0.41 -0.75 4.18 3.90 1y7pA1 ILE 105 HB 0.00 0.08 0.12 -0.04 1.89 2.05 1y7pA1 ILE 105 HG12 0.01 -0.02 0.04 -0.04 1.49 1.48 1y7pA1 ILE 105 HG13 0.00 0.02 0.08 -0.04 1.21 1.27 1y7pA1 ILE 105 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 1y7pA1 ILE 105 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.74 1y7pA1 SER 106 H 0.01 0.48 -0.23 -0.55 8.46 8.17 1y7pA1 SER 106 HA 0.00 0.02 0.42 -0.75 4.49 4.18 1y7pA1 SER 106 HB2 -0.00 -0.02 0.11 -0.04 3.95 4.00 1y7pA1 SER 106 HB3 -0.00 0.14 0.21 -0.04 3.93 4.23 1y7pA1 GLU 107 H 0.02 0.55 -0.10 -0.55 8.60 8.53 1y7pA1 GLU 107 HA 0.01 -0.00 0.43 -0.75 4.29 3.98 1y7pA1 GLU 107 HB2 0.03 0.02 0.17 -0.04 2.09 2.26 1y7pA1 GLU 107 HB3 0.07 0.08 0.12 -0.04 1.99 2.21 1y7pA1 GLU 107 HG2 0.08 0.18 0.08 -0.04 2.34 2.64 1y7pA1 GLU 107 HG3 0.29 -0.01 -0.13 -0.04 2.34 2.44 1y7pA1 ALA 108 H 0.05 0.66 -0.15 -0.55 8.40 8.41 1y7pA1 ALA 108 HA 0.13 -0.02 0.37 -0.75 4.34 4.07 1y7pA1 ALA 108 HB3 0.05 0.05 0.03 -0.04 1.41 1.50 1y7pA1 ASP 109 H 0.03 0.45 -0.38 -0.55 8.40 7.96 1y7pA1 ASP 109 HA 0.02 0.01 0.40 -0.75 4.63 4.31 1y7pA1 ASP 109 HB2 0.01 0.17 0.19 -0.04 2.71 3.03 1y7pA1 ASP 109 HB3 0.00 0.09 0.16 -0.04 2.70 2.90 1y7pA1 ARG 110 H -0.02 0.36 -0.13 -0.55 8.46 8.11 1y7pA1 ARG 110 HA -0.05 0.02 0.41 -0.75 4.34 3.97 1y7pA1 ARG 110 HB2 -0.08 0.02 0.14 -0.04 1.90 1.94 1y7pA1 ARG 110 HB3 -0.24 0.05 0.07 -0.04 1.80 1.64 1y7pA1 ARG 110 HG2 -0.12 0.01 -0.02 -0.04 1.67 1.50 1y7pA1 ARG 110 HG3 -0.07 -0.03 0.04 -0.04 1.67 1.57 1y7pA1 ARG 110 HD2 -0.16 0.01 -0.04 -0.04 3.22 2.99 1y7pA1 ARG 110 HD3 -0.08 -0.03 -0.01 -0.04 3.22 3.06 1y7pA1 HIS 111 H -0.00 0.45 -0.13 -0.55 8.41 8.18 1y7pA1 HIS 111 HA 0.00 0.00 0.39 -0.75 4.63 4.27 1y7pA1 HIS 111 HB2 0.01 0.06 0.07 -0.04 3.26 3.36 1y7pA1 HIS 111 HB3 0.01 -0.02 -0.12 -0.04 3.20 3.03 1y7pA1 HIS 111 HD2 0.01 0.05 -0.22 -0.04 6.97 6.76 1y7pA1 HIS 111 HE1 0.01 -0.02 -0.16 -0.04 7.75 7.54 1y7pA1 ASN 112 H 0.08 0.71 -0.11 -0.55 8.53 8.67 1y7pA1 ASN 112 HA 0.05 0.47 0.39 -0.75 4.76 4.92 1y7pA1 ASN 112 HB2 0.04 0.04 0.12 -0.04 2.88 3.04 1y7pA1 ASN 112 HB3 0.03 -0.06 0.01 -0.04 2.79 2.74 1y7pA1 ASN 112 HD21 0.06 0.35 0.13 -0.04 7.03 7.52 1y7pA1 ASN 112 HD22 0.05 -0.10 -0.01 -0.04 7.74 7.64 1y7pA1 LEU 113 H 0.02 0.34 -0.39 -0.55 8.37 7.79 1y7pA1 LEU 113 HA 0.01 -0.04 0.39 -0.75 4.35 3.95 1y7pA1 LEU 113 HB2 -0.00 0.13 0.18 -0.04 1.64 1.91 1y7pA1 LEU 113 HB3 -0.01 0.18 0.11 -0.04 1.64 1.88 1y7pA1 LEU 113 HG -0.01 -0.06 0.04 -0.04 1.64 1.56 1y7pA1 LEU 113 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1y7pA1 LEU 113 HD23 -0.00 -0.02 0.07 -0.04 0.89 0.90 1y7pA1 ARG 114 H 0.03 0.35 -0.52 -0.55 8.46 7.76 1y7pA1 ARG 114 HA 0.01 0.07 0.70 -0.75 4.34 4.37 1y7pA1 ARG 114 HB2 0.05 0.13 0.22 -0.04 1.90 2.26 1y7pA1 ARG 114 HB3 0.03 -0.09 0.22 -0.04 1.80 1.91 1y7pA1 ARG 114 HG2 0.00 -0.04 -0.04 -0.04 1.67 1.55 1y7pA1 ARG 114 HG3 -0.01 0.12 -0.00 -0.04 1.67 1.73 1y7pA1 ARG 114 HD2 -0.02 -0.06 -0.02 -0.04 3.22 3.09 1y7pA1 ARG 114 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1y7pA1 GLY 115 H 0.01 0.36 -0.32 -0.55 8.43 7.93 1y7pA1 GLY 115 HA2 0.01 -0.04 0.39 -0.51 4.01 3.85 1y7pA1 GLY 115 HA3 0.01 -0.04 0.41 -0.51 4.01 3.88 1y7pA1 GLU 116 H 0.03 0.38 0.09 -0.55 8.60 8.55 1y7pA1 GLU 116 HA 0.01 -0.01 0.43 -0.75 4.29 3.97 1y7pA1 GLU 116 HB2 0.02 0.00 0.14 -0.04 2.09 2.21 1y7pA1 GLU 116 HB3 0.02 -0.01 -0.12 -0.04 1.99 1.84 1y7pA1 GLU 116 HG2 -0.00 -0.03 0.13 -0.04 2.34 2.39 1y7pA1 GLU 116 HG3 -0.01 -0.01 0.08 -0.04 2.34 2.36 1y7pA1 ARG 117 H 0.01 0.10 0.17 -0.55 8.46 8.19 1y7pA1 ARG 117 HA 0.03 0.19 0.86 -0.75 4.34 4.67 1y7pA1 ARG 117 HB2 0.01 0.03 -0.09 -0.04 1.90 1.82 1y7pA1 ARG 117 HB3 0.04 -0.10 -0.45 -0.04 1.80 1.24 1y7pA1 ARG 117 HG2 0.00 0.16 -0.43 -0.04 1.67 1.36 1y7pA1 ARG 117 HG3 0.05 -0.06 -0.16 -0.04 1.67 1.46 1y7pA1 ARG 117 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 1y7pA1 ARG 117 HD3 0.01 0.09 -0.26 -0.04 3.22 3.02 1y7pA1 ILE 118 H 0.05 0.30 0.08 -0.55 8.25 8.12 1y7pA1 ILE 118 HA 0.02 0.31 0.85 -0.75 4.18 4.60 1y7pA1 ILE 118 HB 0.03 -0.07 -0.01 -0.04 1.89 1.80 1y7pA1 ILE 118 HG12 -0.02 0.05 -0.03 -0.04 1.49 1.44 1y7pA1 ILE 118 HG13 -0.01 -0.05 -0.68 -0.04 1.21 0.42 1y7pA1 ILE 118 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.68 1y7pA1 ILE 118 HD13 -0.10 -0.03 -0.13 -0.04 0.88 0.58 1y7pA1 SER 119 H 0.02 0.73 0.33 -0.55 8.46 8.99 1y7pA1 SER 119 HA 0.04 0.14 0.96 -0.75 4.49 4.87 1y7pA1 SER 119 HB2 -0.00 -0.12 0.02 -0.04 3.95 3.80 1y7pA1 SER 119 HB3 0.09 0.08 -0.04 -0.04 3.93 4.01 1y7pA1 VAL 120 H -0.00 0.19 0.11 -0.55 8.24 7.98 1y7pA1 VAL 120 HA -0.01 0.23 1.04 -0.75 4.13 4.64 1y7pA1 VAL 120 HB -0.00 -0.03 0.12 -0.04 2.12 2.17 1y7pA1 VAL 120 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.72 1y7pA1 VAL 120 HG23 0.01 -0.01 -0.34 -0.04 0.95 0.57 1y7pA1 ASP 121 H -0.03 0.71 0.31 -0.55 8.40 8.84 1y7pA1 ASP 121 HA -0.05 0.10 0.88 -0.75 4.63 4.81 1y7pA1 ASP 121 HB2 -0.05 0.04 0.07 -0.04 2.71 2.74 1y7pA1 ASP 121 HB3 -0.06 -0.01 -0.01 -0.04 2.70 2.59 1y7pA1 THR 122 H -0.04 0.22 0.22 -0.55 8.28 8.13 1y7pA1 THR 122 HA -0.02 0.21 1.11 -0.75 4.39 4.94 1y7pA1 THR 122 HB -0.02 -0.03 -0.00 -0.04 4.32 4.24 1y7pA1 THR 122 HG23 -0.02 0.02 -0.33 -0.04 1.22 0.85 1y7pA1 MET 123 H -0.02 0.51 0.21 -0.55 8.47 8.63 1y7pA1 MET 123 HA -0.02 0.12 0.54 -0.75 4.52 4.41 1y7pA1 MET 123 HB2 -0.02 0.11 -0.06 -0.04 2.15 2.13 1y7pA1 MET 123 HB3 -0.02 -0.05 0.03 -0.04 2.03 1.95 1y7pA1 MET 123 HG2 -0.01 0.01 -0.35 -0.04 2.63 2.24 1y7pA1 MET 123 HG3 -0.02 0.02 0.06 -0.04 2.56 2.59 1y7pA1 MET 123 HE3 -0.01 -0.02 -0.08 -0.04 2.10 1.94 1y7pA1 PRO 124 HA -0.01 0.26 0.71 -0.51 4.44 4.89 1y7pA1 PRO 124 HB2 -0.01 -0.07 0.07 -0.04 2.28 2.23 1y7pA1 PRO 124 HB3 -0.01 -0.04 0.06 -0.04 2.02 1.99 1y7pA1 PRO 124 HG2 -0.01 0.03 0.18 -0.04 2.03 2.19 1y7pA1 PRO 124 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1y7pA1 PRO 124 HD2 -0.01 0.15 0.20 -0.04 3.68 3.98 1y7pA1 PRO 124 HD3 -0.01 0.11 0.03 -0.04 3.65 3.73 1y7pA1 VAL 125 H -0.01 0.50 0.38 -0.55 8.24 8.57 1y7pA1 VAL 125 HA -0.01 0.10 0.65 -0.75 4.13 4.13 1y7pA1 VAL 125 HB -0.01 0.14 -0.20 -0.04 2.12 2.01 1y7pA1 VAL 125 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 1y7pA1 VAL 125 HG23 -0.00 0.00 -0.21 -0.04 0.95 0.69 1y7pA1 VAL 126 H -0.00 0.28 0.18 -0.55 8.24 8.14 1y7pA1 VAL 126 HA 0.00 0.18 0.83 -0.75 4.13 4.39 1y7pA1 VAL 126 HB 0.00 -0.09 0.12 -0.04 2.12 2.12 1y7pA1 VAL 126 HG13 0.00 -0.00 -0.25 -0.04 0.97 0.68 1y7pA1 VAL 126 HG23 -0.00 0.02 -0.07 -0.04 0.95 0.86 1y7pA1 GLY 127 H 0.00 0.11 0.08 -0.55 8.43 8.08 1y7pA1 GLY 127 HA2 0.00 0.04 0.44 -0.51 4.01 3.98 1y7pA1 GLY 127 HA3 -0.00 0.22 0.80 -0.51 4.01 4.53 1y7pA1 GLU 128 H 0.00 0.21 0.17 -0.55 8.60 8.43 1y7pA1 GLU 128 HA 0.00 0.08 0.39 -0.75 4.29 4.02 1y7pA1 GLU 128 HB2 0.00 0.05 0.17 -0.04 2.09 2.27 1y7pA1 GLU 128 HB3 0.00 0.02 0.19 -0.04 1.99 2.16 1y7pA1 GLU 128 HG2 0.00 0.01 -0.14 -0.04 2.34 2.17 1y7pA1 GLU 128 HG3 0.01 0.04 0.08 -0.04 2.34 2.43 1y7pA1 GLU 129 H 0.00 0.13 -0.02 -0.55 8.60 8.17 1y7pA1 GLU 129 HA 0.00 0.07 0.43 -0.75 4.29 4.04 1y7pA1 GLU 129 HB2 -0.00 0.00 0.07 -0.04 2.09 2.12 1y7pA1 GLU 129 HB3 -0.00 0.11 -0.00 -0.04 1.99 2.06 1y7pA1 GLU 129 HG2 0.00 -0.00 0.04 -0.04 2.34 2.34 1y7pA1 GLU 129 HG3 -0.00 -0.08 0.08 -0.04 2.34 2.30 1y7pA1 GLU 130 H -0.00 0.04 -0.28 -0.55 8.60 7.81 1y7pA1 GLU 130 HA -0.00 0.10 0.39 -0.75 4.29 4.02 1y7pA1 GLU 130 HB2 -0.00 0.20 0.04 -0.04 2.09 2.28 1y7pA1 GLU 130 HB3 -0.00 0.03 -0.01 -0.04 1.99 1.97 1y7pA1 GLU 130 HG2 -0.00 0.07 0.08 -0.04 2.34 2.45 1y7pA1 GLU 130 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 1y7pA1 ILE 131 H -0.00 0.59 -0.27 -0.55 8.25 8.02 1y7pA1 ILE 131 HA -0.00 0.09 0.31 -0.75 4.18 3.82 1y7pA1 ILE 131 HB 0.00 0.01 0.04 -0.04 1.89 1.90 1y7pA1 ILE 131 HG12 -0.00 0.10 -0.24 -0.04 1.49 1.30 1y7pA1 ILE 131 HG13 0.00 0.09 -0.31 -0.04 1.21 0.95 1y7pA1 ILE 131 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.70 1y7pA1 ILE 131 HD13 0.00 -0.05 -0.04 -0.04 0.88 0.75 1y7pA1 ALA 132 H -0.00 0.51 -0.17 -0.55 8.40 8.19 1y7pA1 ALA 132 HA -0.00 0.02 0.31 -0.75 4.34 3.92 1y7pA1 ALA 132 HB3 0.00 -0.00 -0.04 -0.04 1.41 1.33 1y7pA1 GLU 133 H -0.00 0.60 -0.17 -0.55 8.60 8.48 1y7pA1 GLU 133 HA -0.00 0.03 0.41 -0.75 4.29 3.97 1y7pA1 GLU 133 HB2 -0.00 -0.03 0.10 -0.04 2.09 2.12 1y7pA1 GLU 133 HB3 -0.00 0.10 0.17 -0.04 1.99 2.21 1y7pA1 GLU 133 HG2 -0.00 0.03 -0.24 -0.04 2.34 2.09 1y7pA1 GLU 133 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.29 1y7pA1 ALA 134 H -0.00 0.43 -0.26 -0.55 8.40 8.02 1y7pA1 ALA 134 HA -0.01 0.03 0.38 -0.75 4.34 3.99 1y7pA1 ALA 134 HB3 -0.01 0.01 0.03 -0.04 1.41 1.41 1y7pA1 VAL 135 H -0.00 0.49 -0.23 -0.55 8.24 7.94 1y7pA1 VAL 135 HA -0.00 0.03 0.34 -0.75 4.13 3.74 1y7pA1 VAL 135 HB -0.00 0.05 0.08 -0.04 2.12 2.21 1y7pA1 VAL 135 HG13 -0.00 0.01 -0.29 -0.04 0.97 0.64 1y7pA1 VAL 135 HG23 -0.00 0.03 -0.09 -0.04 0.95 0.85 1y7pA1 LYS 136 H -0.00 0.44 -0.23 -0.55 8.42 8.07 1y7pA1 LYS 136 HA 0.00 0.06 0.36 -0.75 4.32 3.99 1y7pA1 LYS 136 HB2 0.00 -0.02 0.11 -0.04 1.87 1.93 1y7pA1 LYS 136 HB3 0.00 0.14 0.15 -0.04 1.79 2.04 1y7pA1 LYS 136 HG2 0.00 0.01 -0.17 -0.04 1.46 1.27 1y7pA1 LYS 136 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 1y7pA1 LYS 136 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.57 1y7pA1 LYS 136 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 1y7pA1 LYS 136 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 1y7pA1 LYS 136 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.92 1y7pA1 ALA 137 H -0.00 0.46 -0.17 -0.55 8.40 8.14 1y7pA1 ALA 137 HA 0.00 -0.00 0.30 -0.75 4.34 3.88 1y7pA1 ALA 137 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 1y7pA1 VAL 138 H -0.00 0.38 -0.59 -0.55 8.24 7.48 1y7pA1 VAL 138 HA -0.00 -0.02 0.33 -0.75 4.13 3.68 1y7pA1 VAL 138 HB -0.00 0.19 0.03 -0.04 2.12 2.29 1y7pA1 VAL 138 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.77 1y7pA1 VAL 138 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.91 1y7pA1 SER 139 H 0.01 0.48 -0.25 -0.55 8.46 8.15 1y7pA1 SER 139 HA 0.01 0.11 0.41 -0.75 4.49 4.27 1y7pA1 SER 139 HB2 0.02 -0.02 0.09 -0.04 3.95 3.99 1y7pA1 SER 139 HB3 0.01 -0.03 0.10 -0.04 3.93 3.97 1y7pA1 ARG 140 H 0.02 0.38 -0.40 -0.55 8.46 7.90 1y7pA1 ARG 140 HA 0.04 0.14 0.67 -0.75 4.34 4.44 1y7pA1 ARG 140 HB2 0.02 0.10 0.05 -0.04 1.90 2.02 1y7pA1 ARG 140 HB3 0.03 -0.07 0.12 -0.04 1.80 1.83 1y7pA1 ARG 140 HG2 0.02 -0.03 -0.02 -0.04 1.67 1.59 1y7pA1 ARG 140 HG3 0.02 -0.01 -0.16 -0.04 1.67 1.47 1y7pA1 ARG 140 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.08 1y7pA1 ARG 140 HD3 0.01 0.01 -0.05 -0.04 3.22 3.14 1y7pA1 LEU 141 H 0.02 0.37 -0.33 -0.55 8.37 7.88 1y7pA1 LEU 141 HA 0.05 -0.00 0.64 -0.75 4.35 4.28 1y7pA1 LEU 141 HB2 0.00 0.17 0.13 -0.04 1.64 1.91 1y7pA1 LEU 141 HB3 -0.00 -0.00 -0.08 -0.04 1.64 1.51 1y7pA1 LEU 141 HG -0.00 0.14 -0.05 -0.04 1.64 1.69 1y7pA1 LEU 141 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1y7pA1 LEU 141 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 1y7pA1 HIS 142 H 0.15 0.08 0.17 -0.55 8.41 8.26 1y7pA1 HIS 142 HA 0.04 0.08 0.42 -0.75 4.63 4.42 1y7pA1 HIS 142 HB2 0.14 0.04 0.13 -0.04 3.26 3.53 1y7pA1 HIS 142 HB3 -0.05 -0.04 0.12 -0.04 3.20 3.19 1y7pA1 HIS 142 HD2 0.09 0.06 0.06 -0.04 6.97 7.14 1y7pA1 HIS 142 HE1 -0.37 -0.14 -0.08 -0.04 7.75 7.12 1y7pA1 ARG 143 H -0.17 0.17 0.18 -0.55 8.46 8.09 1y7pA1 ARG 143 HA -0.19 0.02 0.32 -0.75 4.34 3.74 1y7pA1 ARG 143 HB2 -0.24 0.25 -0.03 -0.04 1.90 1.84 1y7pA1 ARG 143 HB3 -0.16 0.06 0.21 -0.04 1.80 1.88 1y7pA1 ARG 143 HG2 -0.34 -0.02 -0.08 -0.04 1.67 1.19 1y7pA1 ARG 143 HG3 -1.35 -0.13 -0.25 -0.04 1.67 -0.10 1y7pA1 ARG 143 HD2 -0.09 0.37 -0.22 -0.04 3.22 3.25 1y7pA1 ARG 143 HD3 -0.15 -0.24 -0.28 -0.04 3.22 2.51 1y7pA1 ALA 144 H -0.04 0.35 -0.46 -0.55 8.40 7.70 1y7pA1 ALA 144 HA -0.03 0.02 0.56 -0.75 4.34 4.14 1y7pA1 ALA 144 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.37 1y7pA1 GLU 145 H -0.00 0.39 0.42 -0.55 8.60 8.85 1y7pA1 GLU 145 HA 0.01 0.26 1.02 -0.75 4.29 4.82 1y7pA1 GLU 145 HB2 0.03 -0.02 0.06 -0.04 2.09 2.12 1y7pA1 GLU 145 HB3 0.04 -0.00 0.10 -0.04 1.99 2.09 1y7pA1 GLU 145 HG2 -0.01 0.13 -0.63 -0.04 2.34 1.79 1y7pA1 GLU 145 HG3 -0.01 -0.03 -0.03 -0.04 2.34 2.23 1y7pA1 VAL 146 H 0.01 0.28 0.39 -0.55 8.24 8.38 1y7pA1 VAL 146 HA -0.00 0.29 0.98 -0.75 4.13 4.64 1y7pA1 VAL 146 HB 0.03 -0.05 0.07 -0.04 2.12 2.13 1y7pA1 VAL 146 HG13 -0.01 -0.04 -0.20 -0.04 0.97 0.68 1y7pA1 VAL 146 HG23 0.09 0.01 -0.17 -0.04 0.95 0.84 1y7pA1 LEU 147 H -0.01 0.78 0.34 -0.55 8.37 8.93 1y7pA1 LEU 147 HA -0.01 0.27 1.10 -0.75 4.35 4.96 1y7pA1 LEU 147 HB2 -0.01 0.02 -0.03 -0.04 1.64 1.58 1y7pA1 LEU 147 HB3 -0.01 0.09 0.12 -0.04 1.64 1.80 1y7pA1 LEU 147 HG -0.01 -0.09 -0.53 -0.04 1.64 0.97 1y7pA1 LEU 147 HD13 -0.01 0.03 -0.16 -0.04 0.93 0.75 1y7pA1 LEU 147 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.72 1y7pA1 VAL 148 H -0.01 0.79 0.43 -0.55 8.24 8.90 1y7pA1 VAL 148 HA -0.01 0.29 1.12 -0.75 4.13 4.78 1y7pA1 VAL 148 HB -0.01 -0.06 0.10 -0.04 2.12 2.10 1y7pA1 VAL 148 HG13 -0.01 -0.03 -0.26 -0.04 0.97 0.64 1y7pA1 VAL 148 HG23 -0.00 0.01 -0.17 -0.04 0.95 0.75 1y7pA1 LEU 149 H -0.01 0.70 0.33 -0.55 8.37 8.84 1y7pA1 LEU 149 HA -0.01 0.23 0.92 -0.75 4.35 4.74 1y7pA1 LEU 149 HB2 -0.01 0.03 0.15 -0.04 1.64 1.77 1y7pA1 LEU 149 HB3 -0.00 -0.11 -0.05 -0.04 1.64 1.44 1y7pA1 LEU 149 HG -0.01 0.05 -0.23 -0.04 1.64 1.42 1y7pA1 LEU 149 HD13 -0.00 -0.01 -0.15 -0.04 0.93 0.73 1y7pA1 LEU 149 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.76 1y7pA1 ALA 150 H -0.01 0.79 0.28 -0.55 8.40 8.92 1y7pA1 ALA 150 HA -0.01 0.13 0.93 -0.75 4.34 4.63 1y7pA1 ALA 150 HB3 -0.01 -0.01 -0.22 -0.04 1.41 1.13 1y7pA1 GLY 151 H -0.00 0.45 0.18 -0.55 8.43 8.51 1y7pA1 GLY 151 HA2 0.01 -0.02 0.52 -0.51 4.01 4.01 1y7pA1 GLY 151 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 1y7pA1 GLY 152 H 0.03 0.09 0.19 -0.55 8.43 8.20 1y7pA1 GLY 152 HA2 0.04 0.23 0.72 -0.51 4.01 4.49 1y7pA1 GLY 152 HA3 0.07 0.04 0.36 -0.51 4.01 3.98 1y7pA1 ILE 153 H 0.06 0.09 0.05 -0.55 8.25 7.90 1y7pA1 ILE 153 HA 0.12 0.35 0.56 -0.75 4.18 4.45 1y7pA1 ILE 153 HB 0.20 0.13 -0.13 -0.04 1.89 2.05 1y7pA1 ILE 153 HG12 0.06 -0.08 -0.33 -0.04 1.49 1.10 1y7pA1 ILE 153 HG13 0.15 0.02 -0.41 -0.04 1.21 0.93 1y7pA1 ILE 153 HG23 0.05 -0.03 -0.03 -0.04 0.93 0.88 1y7pA1 ILE 153 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 1y7pA1 MET 154 H 0.05 0.71 0.18 -0.55 8.47 8.87 1y7pA1 MET 154 HA 0.02 0.05 0.65 -0.75 4.52 4.49 1y7pA1 MET 154 HB2 0.01 0.06 -0.07 -0.04 2.15 2.11 1y7pA1 MET 154 HB3 0.01 -0.01 -0.03 -0.04 2.03 1.96 1y7pA1 MET 154 HG2 0.02 0.07 -0.07 -0.04 2.63 2.60 1y7pA1 MET 154 HG3 0.02 -0.09 -0.52 -0.04 2.56 1.93 1y7pA1 MET 154 HE3 0.00 0.02 -0.18 -0.04 2.10 1.89 1y7pA1 GLY 155 H 0.02 0.23 0.12 -0.55 8.43 8.25 1y7pA1 GLY 155 HA2 0.01 0.11 0.46 -0.51 4.01 4.08 1y7pA1 GLY 155 HA3 0.02 0.01 0.47 -0.51 4.01 4.00 1y7pA1 GLY 156 H 0.01 0.20 0.16 -0.55 8.43 8.25 1y7pA1 GLY 156 HA2 0.01 0.17 0.36 -0.51 4.01 4.04 1y7pA1 GLY 156 HA3 0.01 0.00 0.43 -0.51 4.01 3.94 1y7pA1 LYS 157 H 0.00 0.12 0.21 -0.55 8.42 8.20 1y7pA1 LYS 157 HA 0.00 0.12 0.40 -0.75 4.32 4.09 1y7pA1 LYS 157 HB2 0.00 -0.03 0.03 -0.04 1.87 1.83 1y7pA1 LYS 157 HB3 0.00 0.09 0.03 -0.04 1.79 1.87 1y7pA1 LYS 157 HG2 0.00 0.09 0.05 -0.04 1.46 1.56 1y7pA1 LYS 157 HG3 0.00 -0.08 0.10 -0.04 1.46 1.44 1y7pA1 LYS 157 HD2 0.00 -0.11 -0.03 -0.04 1.69 1.52 1y7pA1 LYS 157 HD3 0.00 0.09 0.01 -0.04 1.68 1.74 1y7pA1 LYS 157 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 1y7pA1 LYS 157 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1y7pA1 ILE 158 H 0.00 0.26 -0.08 -0.55 8.25 7.88 1y7pA1 ILE 158 HA 0.00 0.08 0.35 -0.75 4.18 3.86 1y7pA1 ILE 158 HB 0.01 -0.03 0.03 -0.04 1.89 1.85 1y7pA1 ILE 158 HG12 0.00 0.03 -0.04 -0.04 1.49 1.44 1y7pA1 ILE 158 HG13 0.00 -0.07 0.16 -0.04 1.21 1.26 1y7pA1 ILE 158 HG23 0.00 0.03 -0.21 -0.04 0.93 0.71 1y7pA1 ILE 158 HD13 0.01 -0.06 0.03 -0.04 0.88 0.82 1y7pA1 THR 159 H 0.01 0.15 -0.54 -0.55 8.28 7.34 1y7pA1 THR 159 HA 0.00 0.09 0.24 -0.75 4.39 3.97 1y7pA1 THR 159 HB 0.01 0.18 -0.05 -0.04 4.32 4.41 1y7pA1 THR 159 HG23 0.00 0.04 -0.20 -0.04 1.22 1.02 1y7pA1 GLU 160 H 0.00 0.23 -0.34 -0.55 8.60 7.95 1y7pA1 GLU 160 HA 0.00 0.07 0.40 -0.75 4.29 4.01 1y7pA1 GLU 160 HB2 0.00 0.07 0.16 -0.04 2.09 2.27 1y7pA1 GLU 160 HB3 0.00 0.03 -0.02 -0.04 1.99 1.96 1y7pA1 GLU 160 HG2 0.00 -0.01 -0.04 -0.04 2.34 2.26 1y7pA1 GLU 160 HG3 0.00 -0.01 -0.02 -0.04 2.34 2.27 1y7pA1 GLU 161 H 0.00 0.50 -0.06 -0.55 8.60 8.50 1y7pA1 GLU 161 HA 0.00 0.04 0.39 -0.75 4.29 3.96 1y7pA1 GLU 161 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 1y7pA1 GLU 161 HB3 0.00 0.02 -0.05 -0.04 1.99 1.92 1y7pA1 GLU 161 HG2 0.00 0.06 0.03 -0.04 2.34 2.38 1y7pA1 GLU 161 HG3 0.00 0.17 -0.02 -0.04 2.34 2.46 1y7pA1 VAL 162 H -0.00 0.38 -0.42 -0.55 8.24 7.65 1y7pA1 VAL 162 HA -0.00 0.05 0.37 -0.75 4.13 3.80 1y7pA1 VAL 162 HB -0.00 0.08 0.07 -0.04 2.12 2.23 1y7pA1 VAL 162 HG13 -0.01 0.02 -0.29 -0.04 0.97 0.65 1y7pA1 VAL 162 HG23 -0.00 0.03 -0.12 -0.04 0.95 0.82 1y7pA1 LYS 163 H -0.00 0.43 -0.10 -0.55 8.42 8.20 1y7pA1 LYS 163 HA -0.00 0.10 0.41 -0.75 4.32 4.07 1y7pA1 LYS 163 HB2 0.00 0.13 0.21 -0.04 1.87 2.16 1y7pA1 LYS 163 HB3 -0.00 -0.04 -0.00 -0.04 1.79 1.71 1y7pA1 LYS 163 HG2 -0.00 0.03 0.04 -0.04 1.46 1.49 1y7pA1 LYS 163 HG3 -0.00 0.10 0.06 -0.04 1.46 1.58 1y7pA1 LYS 163 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.57 1y7pA1 LYS 163 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 1y7pA1 LYS 163 HE2 0.00 0.04 -0.04 -0.04 2.99 2.95 1y7pA1 LYS 163 HE3 0.00 -0.05 -0.10 -0.04 2.99 2.80 1y7pA1 LYS 164 H 0.00 0.43 -0.20 -0.55 8.42 8.10 1y7pA1 LYS 164 HA 0.00 0.01 0.37 -0.75 4.32 3.95 1y7pA1 LYS 164 HB2 0.00 0.10 0.08 -0.04 1.87 2.01 1y7pA1 LYS 164 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 1y7pA1 LYS 164 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 1y7pA1 LYS 164 HG3 0.00 0.16 0.04 -0.04 1.46 1.62 1y7pA1 LYS 164 HD2 0.00 -0.04 -0.08 -0.04 1.69 1.54 1y7pA1 LYS 164 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1y7pA1 LYS 164 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1y7pA1 LYS 164 HE3 0.00 -0.03 -0.09 -0.04 2.99 2.82 1y7pA1 LEU 165 H -0.00 0.38 -0.42 -0.55 8.37 7.78 1y7pA1 LEU 165 HA 0.00 0.01 0.43 -0.75 4.35 4.04 1y7pA1 LEU 165 HB2 -0.00 0.09 0.16 -0.04 1.64 1.84 1y7pA1 LEU 165 HB3 -0.00 0.11 -0.06 -0.04 1.64 1.65 1y7pA1 LEU 165 HG 0.00 -0.04 -0.03 -0.04 1.64 1.53 1y7pA1 LEU 165 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 1y7pA1 LEU 165 HD23 -0.00 -0.03 -0.10 -0.04 0.89 0.72 1y7pA1 ARG 166 H -0.00 0.43 -0.38 -0.55 8.46 7.96 1y7pA1 ARG 166 HA -0.00 0.08 0.39 -0.75 4.34 4.06 1y7pA1 ARG 166 HB2 -0.01 0.02 0.15 -0.04 1.90 2.03 1y7pA1 ARG 166 HB3 -0.00 0.23 0.17 -0.04 1.80 2.16 1y7pA1 ARG 166 HG2 -0.00 -0.04 -0.16 -0.04 1.67 1.44 1y7pA1 ARG 166 HG3 -0.00 -0.03 0.08 -0.04 1.67 1.67 1y7pA1 ARG 166 HD2 -0.00 -0.00 0.03 -0.04 3.22 3.20 1y7pA1 ARG 166 HD3 -0.00 -0.06 -0.00 -0.04 3.22 3.12 1y7pA1 LYS 167 H 0.00 0.38 -0.34 -0.55 8.42 7.91 1y7pA1 LYS 167 HA 0.00 0.10 0.56 -0.75 4.32 4.23 1y7pA1 LYS 167 HB2 0.01 -0.05 0.14 -0.04 1.87 1.93 1y7pA1 LYS 167 HB3 0.00 -0.06 0.08 -0.04 1.79 1.78 1y7pA1 LYS 167 HG2 0.01 0.33 0.07 -0.04 1.46 1.82 1y7pA1 LYS 167 HG3 0.01 -0.07 -0.08 -0.04 1.46 1.28 1y7pA1 LYS 167 HD2 0.00 -0.03 0.11 -0.04 1.69 1.73 1y7pA1 LYS 167 HD3 0.00 -0.07 0.03 -0.04 1.68 1.61 1y7pA1 LYS 167 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1y7pA1 LYS 167 HE3 0.00 0.00 0.02 -0.04 2.99 2.98 1y7pA1 SER 168 H 0.01 0.42 -0.34 -0.55 8.46 8.00 1y7pA1 SER 168 HA 0.01 0.17 0.91 -0.75 4.49 4.83 1y7pA1 SER 168 HB2 0.02 0.04 0.19 -0.04 3.95 4.16 1y7pA1 SER 168 HB3 0.01 -0.06 0.04 -0.04 3.93 3.89 1y7pA1 GLY 169 H 0.01 0.25 -0.26 -0.55 8.43 7.89 1y7pA1 GLY 169 HA2 0.01 0.01 0.29 -0.51 4.01 3.81 1y7pA1 GLY 169 HA3 0.01 0.08 0.51 -0.51 4.01 4.11 1y7pA1 ILE 170 H 0.01 0.19 -0.20 -0.55 8.25 7.70 1y7pA1 ILE 170 HA 0.01 0.21 0.54 -0.75 4.18 4.18 1y7pA1 ILE 170 HB -0.00 -0.08 -0.02 -0.04 1.89 1.75 1y7pA1 ILE 170 HG12 0.01 -0.03 -0.13 -0.04 1.49 1.31 1y7pA1 ILE 170 HG13 0.01 -0.09 -0.17 -0.04 1.21 0.92 1y7pA1 ILE 170 HG23 -0.00 0.01 -0.34 -0.04 0.93 0.56 1y7pA1 ILE 170 HD13 0.01 0.01 -0.19 -0.04 0.88 0.67 1y7pA1 ARG 171 H -0.00 0.58 0.37 -0.55 8.46 8.86 1y7pA1 ARG 171 HA -0.05 0.09 0.59 -0.75 4.34 4.22 1y7pA1 ARG 171 HB2 -0.11 -0.05 0.15 -0.04 1.90 1.85 1y7pA1 ARG 171 HB3 -0.19 -0.10 0.09 -0.04 1.80 1.56 1y7pA1 ARG 171 HG2 0.02 0.21 0.16 -0.04 1.67 2.01 1y7pA1 ARG 171 HG3 -0.32 -0.09 0.04 -0.04 1.67 1.25 1y7pA1 ARG 171 HD2 -0.02 0.03 -0.37 -0.04 3.22 2.82 1y7pA1 ARG 171 HD3 0.02 0.04 -0.02 -0.04 3.22 3.22 1y7pA1 VAL 172 H -0.05 0.16 0.24 -0.55 8.24 8.04 1y7pA1 VAL 172 HA -0.02 0.36 1.12 -0.75 4.13 4.83 1y7pA1 VAL 172 HB -0.02 -0.08 0.16 -0.04 2.12 2.15 1y7pA1 VAL 172 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.70 1y7pA1 VAL 172 HG23 -0.01 0.05 -0.21 -0.04 0.95 0.73 1y7pA1 ILE 173 H -0.02 0.77 0.45 -0.55 8.25 8.90 1y7pA1 ILE 173 HA -0.01 0.18 1.02 -0.75 4.18 4.61 1y7pA1 ILE 173 HB -0.01 -0.04 0.09 -0.04 1.89 1.90 1y7pA1 ILE 173 HG12 0.00 0.03 -0.11 -0.04 1.49 1.37 1y7pA1 ILE 173 HG13 -0.03 -0.04 -0.31 -0.04 1.21 0.79 1y7pA1 ILE 173 HG23 -0.00 -0.00 -0.20 -0.04 0.93 0.69 1y7pA1 ILE 173 HD13 0.03 0.01 -0.15 -0.04 0.88 0.72 1y7pA1 SER 174 H -0.01 0.70 0.38 -0.55 8.46 8.98 1y7pA1 SER 174 HA -0.01 0.15 1.10 -0.75 4.49 4.98 1y7pA1 SER 174 HB2 -0.01 -0.05 -0.10 -0.04 3.95 3.74 1y7pA1 SER 174 HB3 -0.02 0.10 0.08 -0.04 3.93 4.05 1y7pA1 LEU 175 H -0.02 0.29 0.28 -0.55 8.37 8.38 1y7pA1 LEU 175 HA -0.03 0.35 0.68 -0.75 4.35 4.60 1y7pA1 LEU 175 HB2 -0.03 -0.05 0.12 -0.04 1.64 1.63 1y7pA1 LEU 175 HB3 -0.03 0.04 0.13 -0.04 1.64 1.73 1y7pA1 LEU 175 HG -0.02 0.12 0.10 -0.04 1.64 1.81 1y7pA1 LEU 175 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 1y7pA1 LEU 175 HD23 -0.02 0.01 -0.16 -0.04 0.89 0.68 1y7pA1 SER 176 H -0.05 0.26 0.11 -0.55 8.46 8.23 1y7pA1 SER 176 HA -0.08 0.12 0.49 -0.75 4.49 4.27 1y7pA1 SER 176 HB2 -0.08 -0.03 0.23 -0.04 3.95 4.03 1y7pA1 SER 176 HB3 -0.11 0.03 0.09 -0.04 3.93 3.91 1y7pA1 MET 177 H -0.08 0.43 0.10 -0.55 8.47 8.37 1y7pA1 MET 177 HA -0.19 0.15 0.82 -0.75 4.52 4.55 1y7pA1 MET 177 HB2 0.00 -0.12 -0.44 -0.04 2.15 1.55 1y7pA1 MET 177 HB3 -0.03 0.10 -0.10 -0.04 2.03 1.96 1y7pA1 MET 177 HG2 -0.03 0.18 -0.01 -0.04 2.63 2.73 1y7pA1 MET 177 HG3 -0.01 0.18 -0.27 -0.04 2.56 2.42 1y7pA1 MET 177 HE3 -0.01 -0.02 -0.12 -0.04 2.10 1.91 1y7pA1 PHE 178 H 0.05 0.60 0.38 -0.55 8.34 8.81 1y7pA1 PHE 178 HA -0.00 0.17 0.69 -0.75 4.62 4.73 1y7pA1 PHE 178 HB2 -0.00 -0.03 0.22 -0.04 3.15 3.30 1y7pA1 PHE 178 HB3 -0.00 -0.10 0.17 -0.04 3.06 3.08 1y7pA1 PHE 178 HD2 -0.00 0.03 0.10 -0.04 7.28 7.36 1y7pA1 PHE 178 HE2 -0.00 -0.00 0.02 -0.04 7.38 7.36 1y7pA1 PHE 178 HZ -0.00 0.01 0.01 -0.04 7.32 7.30 1y7pA1 GLY 179 H 0.19 0.12 0.17 -0.55 8.43 8.36 1y7pA1 GLY 179 HA2 0.07 -0.04 0.35 -0.51 4.01 3.88 1y7pA1 GLY 179 HA3 0.07 0.18 0.71 -0.51 4.01 4.46 1y7pA1 SER 180 H 0.03 -0.04 0.29 -0.55 8.46 8.19 1y7pA1 SER 180 HA 0.02 0.22 0.67 -0.75 4.49 4.65 1y7pA1 SER 180 HB2 0.01 0.09 0.10 -0.04 3.95 4.11 1y7pA1 SER 180 HB3 0.02 0.04 0.11 -0.04 3.93 4.05 1y7pA1 VAL 181 H 0.02 0.34 -0.08 -0.55 8.24 7.96 1y7pA1 VAL 181 HA 0.00 0.01 0.24 -0.75 4.13 3.63 1y7pA1 VAL 181 HB 0.01 0.09 -0.06 -0.04 2.12 2.12 1y7pA1 VAL 181 HG13 -0.00 0.03 -0.31 -0.04 0.97 0.64 1y7pA1 VAL 181 HG23 0.01 -0.04 -0.33 -0.04 0.95 0.55 1y7pA1 PRO 182 HA -0.01 0.04 0.31 -0.51 4.44 4.26 1y7pA1 PRO 182 HB2 -0.02 0.03 -0.04 -0.04 2.28 2.20 1y7pA1 PRO 182 HB3 -0.03 0.03 -0.01 -0.04 2.02 1.97 1y7pA1 PRO 182 HG2 -0.04 0.32 -0.06 -0.04 2.03 2.21 1y7pA1 PRO 182 HG3 -0.03 0.01 0.01 -0.04 2.03 1.98 1y7pA1 PRO 182 HD2 0.00 0.29 -0.40 -0.04 3.68 3.54 1y7pA1 PRO 182 HD3 0.00 -0.03 -0.14 -0.04 3.65 3.44 1y7pA1 ASP 183 H -0.00 0.15 -0.35 -0.55 8.40 7.65 1y7pA1 ASP 183 HA -0.00 0.05 0.31 -0.75 4.63 4.24 1y7pA1 ASP 183 HB2 0.00 0.08 0.10 -0.04 2.71 2.85 1y7pA1 ASP 183 HB3 0.00 -0.00 0.01 -0.04 2.70 2.67 1y7pA1 VAL 184 H -0.00 0.21 -0.21 -0.55 8.24 7.69 1y7pA1 VAL 184 HA -0.00 0.19 0.73 -0.75 4.13 4.29 1y7pA1 VAL 184 HB -0.00 -0.00 0.03 -0.04 2.12 2.10 1y7pA1 VAL 184 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.83 1y7pA1 VAL 184 HG23 -0.00 0.01 -0.05 -0.04 0.95 0.87 1y7pA1 ALA 185 H -0.01 0.28 -0.31 -0.55 8.40 7.81 1y7pA1 ALA 185 HA -0.01 -0.01 0.43 -0.75 4.34 3.99 1y7pA1 ALA 185 HB3 -0.01 -0.01 -0.08 -0.04 1.41 1.27 1y7pA1 ASP 186 H -0.03 0.39 0.34 -0.55 8.40 8.56 1y7pA1 ASP 186 HA -0.03 0.10 0.47 -0.75 4.63 4.42 1y7pA1 ASP 186 HB2 -0.06 0.12 0.23 -0.04 2.71 2.96 1y7pA1 ASP 186 HB3 -0.06 -0.05 0.03 -0.04 2.70 2.58 1y7pA1 VAL 187 H -0.02 0.24 0.09 -0.55 8.24 8.00 1y7pA1 VAL 187 HA -0.00 0.17 0.58 -0.75 4.13 4.13 1y7pA1 VAL 187 HB 0.01 0.11 -0.24 -0.04 2.12 1.96 1y7pA1 VAL 187 HG13 0.03 -0.03 -0.17 -0.04 0.97 0.76 1y7pA1 VAL 187 HG23 0.04 0.02 -0.00 -0.04 0.95 0.96 1y7pA1 VAL 188 H 0.00 0.23 0.13 -0.55 8.24 8.05 1y7pA1 VAL 188 HA -0.01 0.37 0.99 -0.75 4.13 4.72 1y7pA1 VAL 188 HB -0.02 -0.04 0.04 -0.04 2.12 2.05 1y7pA1 VAL 188 HG13 -0.03 0.00 -0.32 -0.04 0.97 0.57 1y7pA1 VAL 188 HG23 -0.02 -0.00 -0.18 -0.04 0.95 0.71 1y7pA1 ILE 189 H -0.02 0.68 0.25 -0.55 8.25 8.61 1y7pA1 ILE 189 HA -0.01 0.16 0.90 -0.75 4.18 4.47 1y7pA1 ILE 189 HB -0.02 -0.00 -0.05 -0.04 1.89 1.78 1y7pA1 ILE 189 HG12 0.00 -0.00 -0.44 -0.04 1.49 1.00 1y7pA1 ILE 189 HG13 -0.01 0.00 -0.17 -0.04 1.21 0.99 1y7pA1 ILE 189 HG23 -0.02 -0.03 -0.16 -0.04 0.93 0.67 1y7pA1 ILE 189 HD13 0.01 0.08 -0.11 -0.04 0.88 0.82 1y7pA1 SER 190 H -0.02 0.17 0.11 -0.55 8.46 8.18 1y7pA1 SER 190 HA -0.04 0.02 0.58 -0.75 4.49 4.29 1y7pA1 SER 190 HB2 -0.03 0.07 0.11 -0.04 3.95 4.06 1y7pA1 SER 190 HB3 -0.02 -0.04 0.15 -0.04 3.93 3.98 1y7pA1 ASP 191 H -0.02 0.08 0.02 -0.55 8.40 7.93 1y7pA1 ASP 191 HA -0.02 0.22 0.63 -0.75 4.63 4.71 1y7pA1 ASP 191 HB2 -0.02 0.10 0.09 -0.04 2.71 2.84 1y7pA1 ASP 191 HB3 -0.02 -0.02 0.14 -0.04 2.70 2.75 1y7pA1 PRO 192 HA -0.02 0.12 0.36 -0.51 4.44 4.39 1y7pA1 PRO 192 HB2 -0.01 -0.00 -0.15 -0.04 2.28 2.08 1y7pA1 PRO 192 HB3 -0.01 0.06 0.08 -0.04 2.02 2.10 1y7pA1 PRO 192 HG2 -0.01 -0.03 0.08 -0.04 2.03 2.03 1y7pA1 PRO 192 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 1y7pA1 PRO 192 HD2 -0.02 0.07 0.28 -0.04 3.68 3.97 1y7pA1 PRO 192 HD3 -0.02 0.32 0.27 -0.04 3.65 4.18 1y7pA1 VAL 193 H -0.02 0.14 -0.16 -0.55 8.24 7.65 1y7pA1 VAL 193 HA -0.01 0.18 0.45 -0.75 4.13 3.99 1y7pA1 VAL 193 HB -0.02 -0.04 0.03 -0.04 2.12 2.06 1y7pA1 VAL 193 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.85 1y7pA1 VAL 193 HG23 -0.01 0.04 0.04 -0.04 0.95 0.97 1y7pA1 MET 194 H -0.03 0.06 -0.28 -0.55 8.47 7.67 1y7pA1 MET 194 HA -0.04 0.09 0.38 -0.75 4.52 4.20 1y7pA1 MET 194 HB2 -0.04 -0.02 0.06 -0.04 2.15 2.11 1y7pA1 MET 194 HB3 -0.04 0.05 0.03 -0.04 2.03 2.03 1y7pA1 MET 194 HG2 -0.08 0.01 -0.17 -0.04 2.63 2.34 1y7pA1 MET 194 HG3 -0.07 0.03 0.00 -0.04 2.56 2.48 1y7pA1 MET 194 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.02 1y7pA1 ALA 195 H -0.03 0.45 -0.29 -0.55 8.40 7.98 1y7pA1 ALA 195 HA -0.03 0.02 0.28 -0.75 4.34 3.86 1y7pA1 ALA 195 HB3 -0.02 0.04 -0.06 -0.04 1.41 1.34 1y7pA1 GLY 196 H -0.02 0.44 -0.24 -0.55 8.43 8.07 1y7pA1 GLY 196 HA2 -0.01 0.02 0.36 -0.51 4.01 3.87 1y7pA1 GLY 196 HA3 -0.01 0.19 0.35 -0.51 4.01 4.03 1y7pA1 THR 197 H -0.03 0.45 -0.18 -0.55 8.28 7.98 1y7pA1 THR 197 HA -0.00 0.09 0.26 -0.75 4.39 3.98 1y7pA1 THR 197 HB -0.03 -0.02 0.04 -0.04 4.32 4.27 1y7pA1 THR 197 HG23 -0.02 0.14 0.06 -0.04 1.22 1.36 1y7pA1 LEU 198 H -0.08 0.57 -0.27 -0.55 8.37 8.05 1y7pA1 LEU 198 HA -0.26 0.03 0.39 -0.75 4.35 3.75 1y7pA1 LEU 198 HB2 -0.08 0.09 0.03 -0.04 1.64 1.64 1y7pA1 LEU 198 HB3 -0.17 -0.03 -0.09 -0.04 1.64 1.31 1y7pA1 LEU 198 HG -0.20 0.09 -0.03 -0.04 1.64 1.46 1y7pA1 LEU 198 HD13 -0.10 -0.03 -0.14 -0.04 0.93 0.62 1y7pA1 LEU 198 HD23 -0.89 -0.01 -0.08 -0.04 0.89 -0.13 1y7pA1 ALA 199 H 0.01 0.47 -0.24 -0.55 8.40 8.09 1y7pA1 ALA 199 HA 0.09 0.01 0.31 -0.75 4.34 3.99 1y7pA1 ALA 199 HB3 0.02 0.03 -0.00 -0.04 1.41 1.41 1y7pA1 VAL 200 H 0.03 0.35 -0.31 -0.55 8.24 7.76 1y7pA1 VAL 200 HA 0.01 0.05 0.37 -0.75 4.13 3.82 1y7pA1 VAL 200 HB 0.05 0.11 0.08 -0.04 2.12 2.32 1y7pA1 VAL 200 HG13 0.06 -0.02 -0.35 -0.04 0.97 0.62 1y7pA1 VAL 200 HG23 0.03 0.06 0.01 -0.04 0.95 1.00 1y7pA1 MET 201 H 0.04 0.46 -0.14 -0.55 8.47 8.28 1y7pA1 MET 201 HA 0.03 -0.03 0.35 -0.75 4.52 4.11 1y7pA1 MET 201 HB2 -0.06 0.02 0.12 -0.04 2.15 2.19 1y7pA1 MET 201 HB3 0.16 -0.06 -0.06 -0.04 2.03 2.02 1y7pA1 MET 201 HG2 0.15 -0.04 0.01 -0.04 2.63 2.71 1y7pA1 MET 201 HG3 0.03 0.19 0.02 -0.04 2.56 2.76 1y7pA1 MET 201 HE3 -0.18 -0.00 -0.27 -0.04 2.10 1.61 1y7pA1 HIS 202 H 0.29 0.54 -0.32 -0.55 8.41 8.38 1y7pA1 HIS 202 HA 0.16 0.20 0.29 -0.75 4.63 4.53 1y7pA1 HIS 202 HB2 0.28 -0.11 -0.02 -0.04 3.26 3.37 1y7pA1 HIS 202 HB3 0.11 0.10 0.06 -0.04 3.20 3.42 1y7pA1 HIS 202 HD2 0.01 0.06 -0.25 -0.04 6.97 6.75 1y7pA1 HIS 202 HE1 -0.06 -0.04 0.05 -0.04 7.75 7.65 1y7pA1 ILE 203 H 0.09 0.30 -0.22 -0.55 8.25 7.88 1y7pA1 ILE 203 HA -0.06 0.02 0.42 -0.75 4.18 3.81 1y7pA1 ILE 203 HB -0.01 0.06 0.11 -0.04 1.89 2.01 1y7pA1 ILE 203 HG12 0.08 -0.02 -0.04 -0.04 1.49 1.46 1y7pA1 ILE 203 HG13 0.12 0.12 0.02 -0.04 1.21 1.43 1y7pA1 ILE 203 HG23 -0.03 -0.03 -0.22 -0.04 0.93 0.61 1y7pA1 ILE 203 HD13 0.02 -0.05 -0.16 -0.04 0.88 0.65 1y7pA1 SER 204 H -0.14 0.58 -0.09 -0.55 8.46 8.27 1y7pA1 SER 204 HA -0.16 -0.06 0.40 -0.75 4.49 3.91 1y7pA1 SER 204 HB2 -0.70 0.01 0.03 -0.04 3.95 3.26 1y7pA1 SER 204 HB3 -0.42 0.13 0.13 -0.04 3.93 3.73 1y7pA1 GLU 205 H -0.07 0.08 0.21 -0.55 8.60 8.28 1y7pA1 GLU 205 HA -0.06 0.21 0.50 -0.75 4.29 4.19 1y7pA1 GLU 205 HB2 -0.02 -0.06 0.13 -0.04 2.09 2.09 1y7pA1 GLU 205 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.01 1y7pA1 GLU 205 HG2 -0.04 0.01 0.07 -0.04 2.34 2.34 1y7pA1 GLU 205 HG3 -0.05 0.12 0.09 -0.04 2.34 2.46 1y7pA1 LYS 206 H -0.03 -0.05 -0.25 -0.55 8.42 7.53 1y7pA1 LYS 206 HA 0.04 0.11 0.50 -0.75 4.32 4.21 1y7pA1 LYS 206 HB2 0.28 -0.02 -0.05 -0.04 1.87 2.04 1y7pA1 LYS 206 HB3 0.11 -0.01 0.07 -0.04 1.79 1.92 1y7pA1 LYS 206 HG2 0.05 0.02 0.01 -0.04 1.46 1.50 1y7pA1 LYS 206 HG3 0.05 -0.12 0.07 -0.04 1.46 1.41 1y7pA1 LYS 206 HD2 0.32 -0.07 0.05 -0.04 1.69 1.95 1y7pA1 LYS 206 HD3 0.09 0.02 0.11 -0.04 1.68 1.86 1y7pA1 LYS 206 HE2 0.09 0.39 0.08 -0.04 2.99 3.50 1y7pA1 LYS 206 HE3 0.05 -0.12 0.12 -0.04 2.99 3.00 1y7pA1 ALA 207 H 0.01 0.20 -0.27 -0.55 8.40 7.79 1y7pA1 ALA 207 HA 0.12 0.03 0.72 -0.75 4.34 4.45 1y7pA1 ALA 207 HB3 0.15 0.05 0.08 -0.04 1.41 1.65 1y7pA1 LYS 208 H 0.08 0.03 0.13 -0.55 8.42 8.11 1y7pA1 LYS 208 HA 0.02 0.21 0.48 -0.75 4.32 4.28 1y7pA1 LYS 208 HB2 0.06 -0.08 0.05 -0.04 1.87 1.86 1y7pA1 LYS 208 HB3 0.03 -0.01 0.05 -0.04 1.79 1.81 1y7pA1 LYS 208 HG2 0.03 -0.05 0.01 -0.04 1.46 1.41 1y7pA1 LYS 208 HG3 0.02 0.08 -0.03 -0.04 1.46 1.49 1y7pA1 LYS 208 HD2 0.05 -0.06 0.06 -0.04 1.69 1.70 1y7pA1 LYS 208 HD3 0.04 -0.07 0.06 -0.04 1.68 1.68 1y7pA1 LYS 208 HE2 0.03 -0.00 0.04 -0.04 2.99 3.02 1y7pA1 LYS 208 HE3 0.02 -0.07 0.01 -0.04 2.99 2.91 1y7pA1 PHE 209 H 0.21 -0.07 -0.21 -0.55 8.34 7.72 1y7pA1 PHE 209 HA 0.02 -0.01 0.33 -0.75 4.62 4.20 1y7pA1 PHE 209 HB2 0.03 -0.07 -0.00 -0.04 3.15 3.07 1y7pA1 PHE 209 HB3 0.03 0.05 -0.13 -0.04 3.06 2.97 1y7pA1 PHE 209 HD2 0.05 0.03 -0.29 -0.04 7.28 7.02 1y7pA1 PHE 209 HE2 0.05 0.01 -0.15 -0.04 7.38 7.24 1y7pA1 PHE 209 HZ 0.02 -0.01 -0.16 -0.04 7.32 7.12 1y7pA1 ASP 210 H -0.73 0.18 0.12 -0.55 8.40 7.43 1y7pA1 ASP 210 HA -0.18 0.24 0.68 -0.75 4.63 4.61 1y7pA1 ASP 210 HB2 -0.15 0.28 -0.18 -0.04 2.71 2.61 1y7pA1 ASP 210 HB3 -0.16 -0.14 0.05 -0.04 2.70 2.41 1y7pA1 LEU 211 H 0.42 0.27 0.09 -0.55 8.37 8.60 1y7pA1 LEU 211 HA -0.22 0.06 0.33 -0.75 4.35 3.76 1y7pA1 LEU 211 HB2 -0.23 0.03 0.09 -0.04 1.64 1.48 1y7pA1 LEU 211 HB3 -0.12 0.06 -0.04 -0.04 1.64 1.50 1y7pA1 LEU 211 HG -0.33 0.02 -0.01 -0.04 1.64 1.28 1y7pA1 LEU 211 HD13 -0.37 0.01 -0.05 -0.04 0.93 0.47 1y7pA1 LEU 211 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 1y7pA1 ASP 212 H -0.03 0.11 -0.24 -0.55 8.40 7.69 1y7pA1 ASP 212 HA -0.04 0.15 0.51 -0.75 4.63 4.48 1y7pA1 ASP 212 HB2 -0.02 0.03 -0.01 -0.04 2.71 2.67 1y7pA1 ASP 212 HB3 -0.02 0.02 0.09 -0.04 2.70 2.75 1y7pA1 ARG 213 H -0.14 0.37 -0.38 -0.55 8.46 7.75 1y7pA1 ARG 213 HA -0.05 0.17 0.76 -0.75 4.34 4.47 1y7pA1 ARG 213 HB2 -0.14 0.05 0.10 -0.04 1.90 1.87 1y7pA1 ARG 213 HB3 -0.06 -0.02 0.12 -0.04 1.80 1.80 1y7pA1 ARG 213 HG2 -0.05 0.01 -0.04 -0.04 1.67 1.55 1y7pA1 ARG 213 HG3 -0.08 -0.03 -0.04 -0.04 1.67 1.48 1y7pA1 ARG 213 HD2 -0.05 0.07 0.02 -0.04 3.22 3.22 1y7pA1 ARG 213 HD3 -0.03 -0.04 0.02 -0.04 3.22 3.13 1y7pA1 VAL 214 H -0.09 0.29 -0.32 -0.55 8.24 7.57 1y7pA1 VAL 214 HA -0.00 0.26 0.98 -0.75 4.13 4.61 1y7pA1 VAL 214 HB 0.06 -0.07 0.17 -0.04 2.12 2.24 1y7pA1 VAL 214 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.84 1y7pA1 VAL 214 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 1y7pA1 LYS 215 H -0.02 0.17 -0.31 -0.55 8.42 7.71 1y7pA1 LYS 215 HA -0.00 0.11 0.67 -0.75 4.32 4.34 1y7pA1 LYS 215 HB2 -0.01 0.04 0.01 -0.04 1.87 1.86 1y7pA1 LYS 215 HB3 -0.01 -0.06 0.09 -0.04 1.79 1.77 1y7pA1 LYS 215 HG2 -0.03 0.02 -0.01 -0.04 1.46 1.41 1y7pA1 LYS 215 HG3 -0.02 -0.00 0.05 -0.04 1.46 1.45 1y7pA1 LYS 215 HD2 -0.01 -0.05 0.08 -0.04 1.69 1.67 1y7pA1 LYS 215 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.60 1y7pA1 LYS 215 HE2 -0.03 0.04 -0.07 -0.04 2.99 2.88 1y7pA1 LYS 215 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.90 1y7pA1 GLY 216 H -0.00 0.12 0.15 -0.55 8.43 8.16 1y7pA1 GLY 216 HA2 0.00 0.01 0.32 -0.51 4.01 3.83 1y7pA1 GLY 216 HA3 0.00 0.05 0.37 -0.51 4.01 3.93 1y7pA1 ARG 217 H 0.01 0.04 -0.24 -0.55 8.46 7.72 1y7pA1 ARG 217 HA 0.01 0.18 0.29 -0.75 4.34 4.07 1y7pA1 ARG 217 HB2 0.01 -0.02 0.05 -0.04 1.90 1.90 1y7pA1 ARG 217 HB3 0.02 -0.03 0.04 -0.04 1.80 1.78 1y7pA1 ARG 217 HG2 0.02 0.25 -0.21 -0.04 1.67 1.69 1y7pA1 ARG 217 HG3 0.03 -0.05 -0.01 -0.04 1.67 1.61 1y7pA1 ARG 217 HD2 0.03 -0.07 -0.05 -0.04 3.22 3.09 1y7pA1 ARG 217 HD3 0.01 0.01 -0.12 -0.04 3.22 3.09