============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 5 1.000 79.562 128.767 12.805 -99.200 -91.000 PHE 18 1.000 95.074 119.701 16.114 -99.200 -91.000 PHE 24 1.000 85.527 119.385 15.795 -99.200 -91.000 PHE 60 1.000 60.780 161.971 19.256 -99.200 -91.000 TYR 74 0.840 63.056 173.684 18.285 -99.200 -91.000 TYR 92 0.840 77.094 149.080 13.124 -99.200 -91.000 TYR 95 0.840 75.430 145.230 10.044 -99.200 -91.000 TYR 117 0.840 74.126 159.229 22.137 -99.200 -91.000 TYR 163 0.840 73.383 139.613 19.998 -99.200 -91.000 PHE 164 1.000 66.863 144.923 19.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i7yB1 MET 1 HA -0.00 -0.11 0.09 -0.75 4.52 3.74 1i7yB1 MET 1 HB2 -0.00 -0.14 -0.00 -0.04 2.15 1.96 1i7yB1 MET 1 HB3 -0.00 0.03 -0.01 -0.04 2.03 2.01 1i7yB1 MET 1 HG2 -0.02 0.03 -0.05 -0.04 2.63 2.55 1i7yB1 MET 1 HG3 -0.01 -0.03 -0.41 -0.04 2.56 2.07 1i7yB1 MET 1 HE3 -0.05 0.01 -0.03 -0.04 2.10 1.99 1i7yB1 LEU 2 H 0.00 0.05 0.10 -0.55 8.37 7.97 1i7yB1 LEU 2 HA 0.01 0.23 0.90 -0.75 4.35 4.73 1i7yB1 LEU 2 HB2 0.01 -0.10 -0.07 -0.04 1.64 1.44 1i7yB1 LEU 2 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.54 1i7yB1 LEU 2 HG 0.00 -0.02 -0.37 -0.04 1.64 1.21 1i7yB1 LEU 2 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.78 1i7yB1 LEU 2 HD23 0.00 0.07 -0.12 -0.04 0.89 0.81 1i7yB1 ASP 3 H 0.05 0.07 0.20 -0.55 8.40 8.17 1i7yB1 ASP 3 HA 0.03 0.24 0.83 -0.75 4.63 4.97 1i7yB1 ASP 3 HB2 0.12 0.26 0.28 -0.04 2.71 3.34 1i7yB1 ASP 3 HB3 0.06 0.08 0.07 -0.04 2.70 2.87 1i7yB1 ALA 4 H -0.03 0.79 0.15 -0.55 8.40 8.76 1i7yB1 ALA 4 HA -0.07 0.02 0.32 -0.75 4.34 3.86 1i7yB1 ALA 4 HB3 -0.25 0.08 0.17 -0.04 1.41 1.37 1i7yB1 PHE 5 H 0.09 0.09 -0.38 -0.55 8.34 7.59 1i7yB1 PHE 5 HA 0.00 0.12 0.61 -0.75 4.62 4.60 1i7yB1 PHE 5 HB2 0.00 -0.04 0.12 -0.04 3.15 3.19 1i7yB1 PHE 5 HB3 0.01 0.03 0.03 -0.04 3.06 3.09 1i7yB1 PHE 5 HD2 0.02 -0.02 0.04 -0.04 7.28 7.28 1i7yB1 PHE 5 HE2 0.02 0.09 0.01 -0.04 7.38 7.47 1i7yB1 PHE 5 HZ 0.02 0.01 -0.05 -0.04 7.32 7.27 1i7yB1 ALA 6 H 0.15 0.10 0.05 -0.55 8.40 8.14 1i7yB1 ALA 6 HA 0.06 0.06 0.44 -0.75 4.34 4.14 1i7yB1 ALA 6 HB3 0.04 0.00 0.15 -0.04 1.41 1.56 1i7yB1 LYS 7 H 0.02 0.45 -0.42 -0.55 8.42 7.91 1i7yB1 LYS 7 HA -0.00 0.04 0.36 -0.75 4.32 3.97 1i7yB1 LYS 7 HB2 -0.01 -0.02 -0.09 -0.04 1.87 1.71 1i7yB1 LYS 7 HB3 -0.03 0.18 0.03 -0.04 1.79 1.93 1i7yB1 LYS 7 HG2 -0.01 0.01 -0.05 -0.04 1.46 1.36 1i7yB1 LYS 7 HG3 -0.02 0.00 -0.22 -0.04 1.46 1.19 1i7yB1 LYS 7 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 1i7yB1 LYS 7 HD3 -0.00 -0.05 -0.05 -0.04 1.68 1.54 1i7yB1 LYS 7 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 1i7yB1 LYS 7 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1i7yB1 VAL 8 H -0.01 0.39 -0.18 -0.55 8.24 7.89 1i7yB1 VAL 8 HA -0.03 0.06 0.49 -0.75 4.13 3.90 1i7yB1 VAL 8 HB -0.01 0.14 0.20 -0.04 2.12 2.42 1i7yB1 VAL 8 HG13 -0.06 -0.02 -0.07 -0.04 0.97 0.77 1i7yB1 VAL 8 HG23 -0.05 0.04 0.10 -0.04 0.95 0.99 1i7yB1 VAL 9 H 0.01 0.40 -0.10 -0.55 8.24 8.00 1i7yB1 VAL 9 HA -0.03 0.01 0.42 -0.75 4.13 3.78 1i7yB1 VAL 9 HB 0.01 0.09 0.19 -0.04 2.12 2.38 1i7yB1 VAL 9 HG13 -0.02 0.00 -0.11 -0.04 0.97 0.80 1i7yB1 VAL 9 HG23 0.02 0.02 0.03 -0.04 0.95 0.99 1i7yB1 ALA 10 H -0.01 0.62 -0.15 -0.55 8.40 8.32 1i7yB1 ALA 10 HA -0.02 0.01 0.40 -0.75 4.34 3.98 1i7yB1 ALA 10 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1i7yB1 GLN 11 H -0.02 0.34 -0.33 -0.55 8.47 7.91 1i7yB1 GLN 11 HA -0.02 0.05 0.51 -0.75 4.36 4.16 1i7yB1 GLN 11 HB2 -0.03 0.09 0.16 -0.04 2.15 2.33 1i7yB1 GLN 11 HB3 -0.02 -0.05 0.03 -0.04 2.02 1.94 1i7yB1 GLN 11 HG2 -0.01 -0.04 0.02 -0.04 2.40 2.32 1i7yB1 GLN 11 HG3 -0.02 0.29 0.12 -0.04 2.39 2.75 1i7yB1 GLN 11 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.86 1i7yB1 GLN 11 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 1i7yB1 ALA 12 H -0.03 0.51 -0.06 -0.55 8.40 8.27 1i7yB1 ALA 12 HA -0.03 0.00 0.41 -0.75 4.34 3.96 1i7yB1 ALA 12 HB3 -0.06 0.07 0.09 -0.04 1.41 1.47 1i7yB1 ASP 13 H -0.04 0.56 -0.12 -0.55 8.40 8.26 1i7yB1 ASP 13 HA -0.06 0.01 0.44 -0.75 4.63 4.27 1i7yB1 ASP 13 HB2 -0.05 0.02 0.10 -0.04 2.71 2.74 1i7yB1 ASP 13 HB3 -0.03 0.08 0.13 -0.04 2.70 2.83 1i7yB1 ALA 14 H -0.02 0.45 -0.10 -0.55 8.40 8.19 1i7yB1 ALA 14 HA -0.02 0.01 0.37 -0.75 4.34 3.95 1i7yB1 ALA 14 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1i7yB1 ARG 15 H -0.02 0.22 -0.75 -0.55 8.46 7.36 1i7yB1 ARG 15 HA -0.01 0.11 0.79 -0.75 4.34 4.48 1i7yB1 ARG 15 HB2 -0.01 0.12 0.07 -0.04 1.90 2.04 1i7yB1 ARG 15 HB3 -0.00 -0.08 0.05 -0.04 1.80 1.73 1i7yB1 ARG 15 HG2 -0.01 -0.02 -0.05 -0.04 1.67 1.55 1i7yB1 ARG 15 HG3 -0.01 0.15 -0.04 -0.04 1.67 1.73 1i7yB1 ARG 15 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1i7yB1 ARG 15 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.12 1i7yB1 GLY 16 H -0.03 0.25 -0.01 -0.55 8.43 8.09 1i7yB1 GLY 16 HA2 -0.05 -0.02 0.38 -0.51 4.01 3.80 1i7yB1 GLY 16 HA3 -0.02 0.01 0.50 -0.51 4.01 4.00 1i7yB1 GLU 17 H -0.04 0.49 0.08 -0.55 8.60 8.59 1i7yB1 GLU 17 HA 0.08 0.14 0.91 -0.75 4.29 4.67 1i7yB1 GLU 17 HB2 0.09 -0.00 0.05 -0.04 2.09 2.18 1i7yB1 GLU 17 HB3 0.06 0.06 -0.13 -0.04 1.99 1.94 1i7yB1 GLU 17 HG2 0.00 -0.01 -0.18 -0.04 2.34 2.12 1i7yB1 GLU 17 HG3 -0.00 -0.02 -0.02 -0.04 2.34 2.26 1i7yB1 PHE 18 H 0.45 0.09 0.12 -0.55 8.34 8.46 1i7yB1 PHE 18 HA 0.00 0.08 0.51 -0.75 4.62 4.46 1i7yB1 PHE 18 HB2 0.04 0.00 0.06 -0.04 3.15 3.20 1i7yB1 PHE 18 HB3 0.07 -0.01 0.13 -0.04 3.06 3.20 1i7yB1 PHE 18 HD2 0.04 -0.03 0.06 -0.04 7.28 7.32 1i7yB1 PHE 18 HE2 0.03 0.02 -0.00 -0.04 7.38 7.38 1i7yB1 PHE 18 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 1i7yB1 LEU 19 H 0.07 0.08 0.14 -0.55 8.37 8.12 1i7yB1 LEU 19 HA -0.14 0.10 0.53 -0.75 4.35 4.08 1i7yB1 LEU 19 HB2 -0.55 0.00 0.11 -0.04 1.64 1.17 1i7yB1 LEU 19 HB3 -1.16 0.00 -0.05 -0.04 1.64 0.39 1i7yB1 LEU 19 HG -0.25 -0.01 0.02 -0.04 1.64 1.35 1i7yB1 LEU 19 HD13 -0.10 0.02 -0.04 -0.04 0.93 0.76 1i7yB1 LEU 19 HD23 -0.33 -0.00 -0.07 -0.04 0.89 0.44 1i7yB1 THR 20 H -0.14 0.08 0.21 -0.55 8.28 7.88 1i7yB1 THR 20 HA 0.06 0.26 0.73 -0.75 4.39 4.69 1i7yB1 THR 20 HB 0.03 0.03 0.16 -0.04 4.32 4.49 1i7yB1 THR 20 HG23 0.00 0.07 0.03 -0.04 1.22 1.27 1i7yB1 ASN 21 H 0.12 0.26 0.16 -0.55 8.53 8.52 1i7yB1 ASN 21 HA 0.36 0.09 0.38 -0.75 4.76 4.83 1i7yB1 ASN 21 HB2 0.08 0.01 0.12 -0.04 2.88 3.05 1i7yB1 ASN 21 HB3 0.09 0.05 0.03 -0.04 2.79 2.93 1i7yB1 ASN 21 HD21 0.06 0.06 0.04 -0.04 7.03 7.15 1i7yB1 ASN 21 HD22 0.06 -0.01 0.08 -0.04 7.74 7.83 1i7yB1 ALA 22 H 0.04 0.08 -0.26 -0.55 8.40 7.72 1i7yB1 ALA 22 HA 0.04 0.12 0.43 -0.75 4.34 4.18 1i7yB1 ALA 22 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1i7yB1 GLN 23 H -0.04 0.06 -0.17 -0.55 8.47 7.78 1i7yB1 GLN 23 HA -0.04 0.07 0.40 -0.75 4.36 4.03 1i7yB1 GLN 23 HB2 -0.28 0.07 0.15 -0.04 2.15 2.05 1i7yB1 GLN 23 HB3 -0.14 0.04 0.07 -0.04 2.02 1.95 1i7yB1 GLN 23 HG2 -0.06 0.06 0.05 -0.04 2.40 2.41 1i7yB1 GLN 23 HG3 -0.07 -0.12 0.14 -0.04 2.39 2.30 1i7yB1 GLN 23 HE21 -0.06 0.11 0.01 -0.04 6.97 6.98 1i7yB1 GLN 23 HE22 -0.06 -0.00 0.03 -0.04 7.69 7.61 1i7yB1 PHE 24 H -0.04 0.54 -0.09 -0.55 8.34 8.19 1i7yB1 PHE 24 HA 0.05 0.03 0.39 -0.75 4.62 4.34 1i7yB1 PHE 24 HB2 0.03 0.00 0.12 -0.04 3.15 3.26 1i7yB1 PHE 24 HB3 0.04 0.02 -0.04 -0.04 3.06 3.04 1i7yB1 PHE 24 HD2 0.04 -0.05 -0.17 -0.04 7.28 7.06 1i7yB1 PHE 24 HE2 0.06 0.06 -0.08 -0.04 7.38 7.38 1i7yB1 PHE 24 HZ 0.08 0.00 -0.01 -0.04 7.32 7.35 1i7yB1 ASP 25 H 0.17 0.65 -0.12 -0.55 8.40 8.55 1i7yB1 ASP 25 HA 0.10 0.00 0.39 -0.75 4.63 4.36 1i7yB1 ASP 25 HB2 0.07 0.14 0.25 -0.04 2.71 3.12 1i7yB1 ASP 25 HB3 0.05 -0.04 0.01 -0.04 2.70 2.68 1i7yB1 ALA 26 H 0.05 0.61 -0.13 -0.55 8.40 8.38 1i7yB1 ALA 26 HA 0.02 0.02 0.46 -0.75 4.34 4.08 1i7yB1 ALA 26 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1i7yB1 LEU 27 H 0.05 0.74 0.03 -0.55 8.37 8.64 1i7yB1 LEU 27 HA -0.03 0.01 0.51 -0.75 4.35 4.08 1i7yB1 LEU 27 HB2 0.16 0.11 0.16 -0.04 1.64 2.03 1i7yB1 LEU 27 HB3 0.29 -0.07 0.07 -0.04 1.64 1.89 1i7yB1 LEU 27 HG -0.01 0.12 0.11 -0.04 1.64 1.82 1i7yB1 LEU 27 HD13 0.12 -0.03 0.02 -0.04 0.93 1.01 1i7yB1 LEU 27 HD23 -0.18 -0.01 0.01 -0.04 0.89 0.67 1i7yB1 SER 28 H 0.12 0.66 -0.17 -0.55 8.46 8.53 1i7yB1 SER 28 HA 0.14 -0.00 0.46 -0.75 4.49 4.33 1i7yB1 SER 28 HB2 0.12 0.03 0.08 -0.04 3.95 4.14 1i7yB1 SER 28 HB3 0.08 0.12 0.13 -0.04 3.93 4.22 1i7yB1 ASN 29 H 0.06 0.40 -0.41 -0.55 8.53 8.03 1i7yB1 ASN 29 HA 0.04 0.04 0.55 -0.75 4.76 4.64 1i7yB1 ASN 29 HB2 0.02 0.24 0.22 -0.04 2.88 3.32 1i7yB1 ASN 29 HB3 0.02 -0.08 0.02 -0.04 2.79 2.72 1i7yB1 ASN 29 HD21 0.02 -0.05 -0.01 -0.04 7.03 6.95 1i7yB1 ASN 29 HD22 0.02 -0.03 0.02 -0.04 7.74 7.70 1i7yB1 LEU 30 H 0.03 0.34 -0.11 -0.55 8.37 8.08 1i7yB1 LEU 30 HA 0.00 0.03 0.44 -0.75 4.35 4.06 1i7yB1 LEU 30 HB2 -0.07 0.13 0.17 -0.04 1.64 1.82 1i7yB1 LEU 30 HB3 -0.11 -0.01 0.05 -0.04 1.64 1.53 1i7yB1 LEU 30 HG -0.11 0.15 0.12 -0.04 1.64 1.76 1i7yB1 LEU 30 HD13 -0.44 -0.01 0.01 -0.04 0.93 0.45 1i7yB1 LEU 30 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.78 1i7yB1 VAL 31 H 0.16 0.37 -0.27 -0.55 8.24 7.95 1i7yB1 VAL 31 HA 0.17 0.02 0.39 -0.75 4.13 3.96 1i7yB1 VAL 31 HB 0.11 0.24 0.14 -0.04 2.12 2.57 1i7yB1 VAL 31 HG13 0.06 -0.02 -0.04 -0.04 0.97 0.92 1i7yB1 VAL 31 HG23 0.22 0.04 0.07 -0.04 0.95 1.23 1i7yB1 LYS 32 H 0.06 0.28 -0.31 -0.55 8.42 7.89 1i7yB1 LYS 32 HA 0.04 0.03 0.47 -0.75 4.32 4.11 1i7yB1 LYS 32 HB2 0.04 0.15 0.21 -0.04 1.87 2.23 1i7yB1 LYS 32 HB3 0.03 -0.05 0.05 -0.04 1.79 1.77 1i7yB1 LYS 32 HG2 0.03 -0.04 0.08 -0.04 1.46 1.48 1i7yB1 LYS 32 HG3 0.04 0.08 0.09 -0.04 1.46 1.63 1i7yB1 LYS 32 HD2 0.03 -0.04 -0.00 -0.04 1.69 1.64 1i7yB1 LYS 32 HD3 0.04 0.01 -0.01 -0.04 1.68 1.67 1i7yB1 LYS 32 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 1i7yB1 LYS 32 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 1i7yB1 GLU 33 H 0.04 0.45 -0.25 -0.55 8.60 8.29 1i7yB1 GLU 33 HA 0.03 0.10 0.75 -0.75 4.29 4.41 1i7yB1 GLU 33 HB2 0.03 0.12 0.11 -0.04 2.09 2.31 1i7yB1 GLU 33 HB3 0.03 -0.11 0.18 -0.04 1.99 2.04 1i7yB1 GLU 33 HG2 0.02 0.18 0.03 -0.04 2.34 2.54 1i7yB1 GLU 33 HG3 0.02 -0.07 0.02 -0.04 2.34 2.27 1i7yB1 GLY 34 H 0.06 0.41 -0.47 -0.55 8.43 7.88 1i7yB1 GLY 34 HA2 0.06 0.04 0.39 -0.51 4.01 3.99 1i7yB1 GLY 34 HA3 0.06 0.13 0.34 -0.51 4.01 4.03 1i7yB1 ASN 35 H 0.03 0.23 -0.18 -0.55 8.53 8.06 1i7yB1 ASN 35 HA 0.03 0.04 0.39 -0.75 4.76 4.46 1i7yB1 ASN 35 HB2 0.02 0.04 0.08 -0.04 2.88 2.98 1i7yB1 ASN 35 HB3 0.02 0.03 -0.02 -0.04 2.79 2.78 1i7yB1 ASN 35 HD21 0.02 -0.00 0.03 -0.04 7.03 7.04 1i7yB1 ASN 35 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 1i7yB1 LYS 36 H 0.03 0.26 -0.24 -0.55 8.42 7.91 1i7yB1 LYS 36 HA 0.02 0.08 0.44 -0.75 4.32 4.11 1i7yB1 LYS 36 HB2 0.03 0.14 0.16 -0.04 1.87 2.16 1i7yB1 LYS 36 HB3 0.03 -0.05 0.06 -0.04 1.79 1.78 1i7yB1 LYS 36 HG2 0.02 0.04 -0.03 -0.04 1.46 1.45 1i7yB1 LYS 36 HG3 0.02 -0.05 0.05 -0.04 1.46 1.44 1i7yB1 LYS 36 HD2 0.02 -0.03 0.11 -0.04 1.69 1.75 1i7yB1 LYS 36 HD3 0.02 -0.04 0.09 -0.04 1.68 1.70 1i7yB1 LYS 36 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 1i7yB1 LYS 36 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 1i7yB1 ARG 37 H 0.04 0.41 -0.14 -0.55 8.46 8.22 1i7yB1 ARG 37 HA 0.04 -0.01 0.47 -0.75 4.34 4.10 1i7yB1 ARG 37 HB2 0.05 -0.02 0.11 -0.04 1.90 2.00 1i7yB1 ARG 37 HB3 0.05 0.11 0.14 -0.04 1.80 2.06 1i7yB1 ARG 37 HG2 0.05 -0.07 -0.03 -0.04 1.67 1.58 1i7yB1 ARG 37 HG3 0.06 -0.09 0.09 -0.04 1.67 1.69 1i7yB1 ARG 37 HD2 0.06 -0.04 0.04 -0.04 3.22 3.24 1i7yB1 ARG 37 HD3 0.06 0.31 0.11 -0.04 3.22 3.66 1i7yB1 LEU 38 H 0.03 0.48 -0.08 -0.55 8.37 8.26 1i7yB1 LEU 38 HA 0.03 0.03 0.49 -0.75 4.35 4.15 1i7yB1 LEU 38 HB2 0.03 0.11 0.16 -0.04 1.64 1.90 1i7yB1 LEU 38 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 1i7yB1 LEU 38 HG 0.02 -0.03 0.01 -0.04 1.64 1.60 1i7yB1 LEU 38 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 1i7yB1 LEU 38 HD23 0.03 0.03 -0.08 -0.04 0.89 0.83 1i7yB1 ASP 39 H 0.03 0.43 -0.19 -0.55 8.40 8.11 1i7yB1 ASP 39 HA 0.02 0.01 0.45 -0.75 4.63 4.36 1i7yB1 ASP 39 HB2 0.02 0.10 0.19 -0.04 2.71 2.98 1i7yB1 ASP 39 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 1i7yB1 ALA 40 H 0.03 0.45 -0.12 -0.55 8.40 8.21 1i7yB1 ALA 40 HA 0.04 0.08 0.41 -0.75 4.34 4.11 1i7yB1 ALA 40 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1i7yB1 VAL 41 H 0.04 0.47 -0.16 -0.55 8.24 8.04 1i7yB1 VAL 41 HA 0.03 -0.03 0.40 -0.75 4.13 3.77 1i7yB1 VAL 41 HB 0.03 0.10 0.13 -0.04 2.12 2.34 1i7yB1 VAL 41 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 1i7yB1 VAL 41 HG23 0.03 0.07 0.04 -0.04 0.95 1.05 1i7yB1 ASN 42 H 0.02 0.58 -0.15 -0.55 8.53 8.44 1i7yB1 ASN 42 HA 0.02 -0.03 0.39 -0.75 4.76 4.38 1i7yB1 ASN 42 HB2 0.02 0.01 0.13 -0.04 2.88 3.00 1i7yB1 ASN 42 HB3 0.02 0.10 0.19 -0.04 2.79 3.06 1i7yB1 ASN 42 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 1i7yB1 ASN 42 HD22 0.01 0.03 -0.01 -0.04 7.74 7.74 1i7yB1 ARG 43 H 0.02 0.68 -0.10 -0.55 8.46 8.50 1i7yB1 ARG 43 HA 0.01 -0.00 0.38 -0.75 4.34 3.97 1i7yB1 ARG 43 HB2 0.03 0.04 0.13 -0.04 1.90 2.05 1i7yB1 ARG 43 HB3 0.02 0.01 -0.09 -0.04 1.80 1.70 1i7yB1 ARG 43 HG2 0.01 -0.11 0.05 -0.04 1.67 1.58 1i7yB1 ARG 43 HG3 0.02 0.20 0.15 -0.04 1.67 1.99 1i7yB1 ARG 43 HD2 0.02 -0.02 0.03 -0.04 3.22 3.21 1i7yB1 ARG 43 HD3 0.02 0.27 0.13 -0.04 3.22 3.59 1i7yB1 ILE 44 H 0.03 0.60 -0.04 -0.55 8.25 8.30 1i7yB1 ILE 44 HA 0.03 0.02 0.35 -0.75 4.18 3.84 1i7yB1 ILE 44 HB 0.04 0.02 0.14 -0.04 1.89 2.05 1i7yB1 ILE 44 HG12 0.07 0.02 0.04 -0.04 1.49 1.59 1i7yB1 ILE 44 HG13 0.06 0.26 0.12 -0.04 1.21 1.61 1i7yB1 ILE 44 HG23 0.08 -0.03 -0.11 -0.04 0.93 0.83 1i7yB1 ILE 44 HD13 0.14 -0.04 -0.09 -0.04 0.88 0.84 1i7yB1 THR 45 H 0.01 0.63 -0.07 -0.55 8.28 8.30 1i7yB1 THR 45 HA -0.01 -0.06 0.37 -0.75 4.39 3.94 1i7yB1 THR 45 HB 0.01 0.22 0.17 -0.04 4.32 4.68 1i7yB1 THR 45 HG23 -0.00 -0.03 -0.09 -0.04 1.22 1.05 1i7yB1 SER 46 H 0.01 0.57 -0.35 -0.55 8.46 8.15 1i7yB1 SER 46 HA 0.00 -0.04 0.47 -0.75 4.49 4.18 1i7yB1 SER 46 HB2 0.01 0.14 0.17 -0.04 3.95 4.23 1i7yB1 SER 46 HB3 0.01 -0.12 0.12 -0.04 3.93 3.90 1i7yB1 ASN 47 H 0.01 0.61 -0.49 -0.55 8.53 8.12 1i7yB1 ASN 47 HA 0.00 0.10 0.90 -0.75 4.76 5.01 1i7yB1 ASN 47 HB2 0.01 0.14 0.08 -0.04 2.88 3.08 1i7yB1 ASN 47 HB3 0.00 -0.18 0.17 -0.04 2.79 2.74 1i7yB1 ASN 47 HD21 0.01 -0.05 -0.10 -0.04 7.03 6.85 1i7yB1 ASN 47 HD22 0.01 0.53 -0.06 -0.04 7.74 8.17 1i7yB1 ALA 48 H 0.00 0.48 -0.15 -0.55 8.40 8.19 1i7yB1 ALA 48 HA 0.01 0.05 0.37 -0.75 4.34 4.02 1i7yB1 ALA 48 HB3 -0.01 0.01 0.14 -0.04 1.41 1.51 1i7yB1 SER 49 H 0.00 0.18 -0.09 -0.55 8.46 8.01 1i7yB1 SER 49 HA 0.00 0.04 0.37 -0.75 4.49 4.15 1i7yB1 SER 49 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 1i7yB1 SER 49 HB3 0.01 0.01 -0.01 -0.04 3.93 3.90 1i7yB1 THR 50 H 0.00 0.17 -0.23 -0.55 8.28 7.67 1i7yB1 THR 50 HA 0.00 0.01 0.41 -0.75 4.39 4.05 1i7yB1 THR 50 HB 0.00 0.16 0.12 -0.04 4.32 4.56 1i7yB1 THR 50 HG23 -0.00 -0.00 -0.13 -0.04 1.22 1.05 1i7yB1 ILE 51 H 0.00 0.63 -0.12 -0.55 8.25 8.21 1i7yB1 ILE 51 HA -0.01 -0.00 0.37 -0.75 4.18 3.78 1i7yB1 ILE 51 HB 0.01 0.17 0.15 -0.04 1.89 2.18 1i7yB1 ILE 51 HG12 -0.00 -0.09 -0.07 -0.04 1.49 1.29 1i7yB1 ILE 51 HG13 0.00 0.06 0.03 -0.04 1.21 1.27 1i7yB1 ILE 51 HG23 0.01 -0.03 -0.12 -0.04 0.93 0.76 1i7yB1 ILE 51 HD13 0.03 0.00 -0.11 -0.04 0.88 0.76 1i7yB1 VAL 52 H 0.00 0.52 -0.07 -0.55 8.24 8.14 1i7yB1 VAL 52 HA -0.01 0.03 0.43 -0.75 4.13 3.83 1i7yB1 VAL 52 HB 0.01 0.05 0.15 -0.04 2.12 2.28 1i7yB1 VAL 52 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 1i7yB1 VAL 52 HG23 0.01 0.04 -0.03 -0.04 0.95 0.93 1i7yB1 ALA 53 H -0.00 0.61 0.01 -0.55 8.40 8.47 1i7yB1 ALA 53 HA 0.00 -0.00 0.39 -0.75 4.34 3.98 1i7yB1 ALA 53 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1i7yB1 ASN 54 H -0.02 0.70 -0.08 -0.55 8.53 8.59 1i7yB1 ASN 54 HA -0.02 0.01 0.47 -0.75 4.76 4.47 1i7yB1 ASN 54 HB2 -0.02 0.17 0.12 -0.04 2.88 3.11 1i7yB1 ASN 54 HB3 -0.03 -0.05 -0.01 -0.04 2.79 2.67 1i7yB1 ASN 54 HD21 -0.01 -0.05 -0.00 -0.04 7.03 6.93 1i7yB1 ASN 54 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.66 1i7yB1 ALA 55 H -0.05 0.45 -0.28 -0.55 8.40 7.97 1i7yB1 ALA 55 HA -0.08 0.02 0.46 -0.75 4.34 3.99 1i7yB1 ALA 55 HB3 -0.06 0.05 0.11 -0.04 1.41 1.47 1i7yB1 ALA 56 H -0.11 0.53 -0.12 -0.55 8.40 8.16 1i7yB1 ALA 56 HA -0.47 0.02 0.49 -0.75 4.34 3.61 1i7yB1 ALA 56 HB3 -0.17 0.03 0.07 -0.04 1.41 1.30 1i7yB1 ARG 57 H -0.08 0.54 -0.11 -0.55 8.46 8.26 1i7yB1 ARG 57 HA 0.08 0.01 0.36 -0.75 4.34 4.04 1i7yB1 ARG 57 HB2 -0.02 0.14 0.17 -0.04 1.90 2.15 1i7yB1 ARG 57 HB3 0.02 -0.04 -0.03 -0.04 1.80 1.71 1i7yB1 ARG 57 HG2 0.06 -0.05 0.03 -0.04 1.67 1.67 1i7yB1 ARG 57 HG3 0.04 0.08 0.09 -0.04 1.67 1.84 1i7yB1 ARG 57 HD2 0.01 0.02 -0.09 -0.04 3.22 3.11 1i7yB1 ARG 57 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.16 1i7yB1 ALA 58 H -0.09 0.39 -0.36 -0.55 8.40 7.80 1i7yB1 ALA 58 HA -0.03 0.02 0.39 -0.75 4.34 3.96 1i7yB1 ALA 58 HB3 -0.06 0.05 0.08 -0.04 1.41 1.44 1i7yB1 LEU 59 H -0.23 0.53 -0.12 -0.55 8.37 8.01 1i7yB1 LEU 59 HA -0.10 -0.00 0.39 -0.75 4.35 3.89 1i7yB1 LEU 59 HB2 -0.23 0.03 0.12 -0.04 1.64 1.52 1i7yB1 LEU 59 HB3 -0.64 0.12 0.23 -0.04 1.64 1.31 1i7yB1 LEU 59 HG -0.10 -0.01 -0.27 -0.04 1.64 1.22 1i7yB1 LEU 59 HD13 -0.05 -0.03 0.03 -0.04 0.93 0.84 1i7yB1 LEU 59 HD23 -0.20 -0.02 -0.03 -0.04 0.89 0.59 1i7yB1 PHE 60 H -0.36 0.66 -0.21 -0.55 8.34 7.88 1i7yB1 PHE 60 HA 0.00 0.02 0.23 -0.75 4.62 4.12 1i7yB1 PHE 60 HB2 0.00 0.12 0.04 -0.04 3.15 3.27 1i7yB1 PHE 60 HB3 0.01 -0.06 -0.03 -0.04 3.06 2.93 1i7yB1 PHE 60 HD2 0.00 -0.02 -0.15 -0.04 7.28 7.07 1i7yB1 PHE 60 HE2 0.00 -0.04 -0.09 -0.04 7.38 7.21 1i7yB1 PHE 60 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.22 1i7yB1 ALA 61 H 0.06 0.41 -0.27 -0.55 8.40 8.06 1i7yB1 ALA 61 HA 0.06 0.02 0.52 -0.75 4.34 4.19 1i7yB1 ALA 61 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 1i7yB1 GLU 62 H 0.02 0.46 -0.24 -0.55 8.60 8.29 1i7yB1 GLU 62 HA 0.01 0.05 0.60 -0.75 4.29 4.20 1i7yB1 GLU 62 HB2 -0.01 0.17 0.19 -0.04 2.09 2.39 1i7yB1 GLU 62 HB3 -0.00 -0.09 -0.01 -0.04 1.99 1.84 1i7yB1 GLU 62 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 1i7yB1 GLU 62 HG3 -0.01 -0.00 -0.01 -0.04 2.34 2.28 1i7yB1 GLN 63 H 0.07 0.50 -0.12 -0.55 8.47 8.38 1i7yB1 GLN 63 HA 0.03 0.16 0.84 -0.75 4.36 4.64 1i7yB1 GLN 63 HB2 0.08 -0.00 0.19 -0.04 2.15 2.38 1i7yB1 GLN 63 HB3 0.04 -0.11 0.13 -0.04 2.02 2.05 1i7yB1 GLN 63 HG2 0.02 0.11 -0.21 -0.04 2.40 2.28 1i7yB1 GLN 63 HG3 0.02 0.07 -0.17 -0.04 2.39 2.27 1i7yB1 GLN 63 HE21 -0.01 -0.07 -0.01 -0.04 6.97 6.84 1i7yB1 GLN 63 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.65 1i7yB1 PRO 64 HA 0.05 0.16 0.44 -0.51 4.44 4.58 1i7yB1 PRO 64 HB2 0.01 -0.04 0.01 -0.04 2.28 2.22 1i7yB1 PRO 64 HB3 0.03 0.12 0.11 -0.04 2.02 2.25 1i7yB1 PRO 64 HG2 0.01 -0.06 -0.00 -0.04 2.03 1.94 1i7yB1 PRO 64 HG3 0.02 0.06 0.02 -0.04 2.03 2.09 1i7yB1 PRO 64 HD2 0.03 0.14 -0.01 -0.04 3.68 3.79 1i7yB1 PRO 64 HD3 0.04 0.34 -0.30 -0.04 3.65 3.68 1i7yB1 GLN 65 H 0.02 0.13 -0.47 -0.55 8.47 7.61 1i7yB1 GLN 65 HA -0.01 0.08 0.45 -0.75 4.36 4.13 1i7yB1 GLN 65 HB2 -0.00 0.03 0.07 -0.04 2.15 2.21 1i7yB1 GLN 65 HB3 0.00 0.02 0.06 -0.04 2.02 2.05 1i7yB1 GLN 65 HG2 0.02 0.03 -0.16 -0.04 2.40 2.25 1i7yB1 GLN 65 HG3 0.01 0.01 -0.04 -0.04 2.39 2.33 1i7yB1 GLN 65 HE21 0.01 0.08 0.05 -0.04 6.97 7.07 1i7yB1 GLN 65 HE22 0.01 -0.02 0.00 -0.04 7.69 7.65 1i7yB1 LEU 66 H 0.05 0.57 -0.20 -0.55 8.37 8.24 1i7yB1 LEU 66 HA 0.03 -0.03 0.53 -0.75 4.35 4.12 1i7yB1 LEU 66 HB2 0.16 0.18 0.06 -0.04 1.64 2.00 1i7yB1 LEU 66 HB3 0.11 -0.06 0.01 -0.04 1.64 1.65 1i7yB1 LEU 66 HG 0.07 -0.00 0.06 -0.04 1.64 1.72 1i7yB1 LEU 66 HD13 0.15 0.01 -0.02 -0.04 0.93 1.02 1i7yB1 LEU 66 HD23 0.04 -0.02 0.05 -0.04 0.89 0.92 1i7yB1 ILE 67 H -0.03 0.33 -0.32 -0.55 8.25 7.68 1i7yB1 ILE 67 HA -0.05 0.15 0.71 -0.75 4.18 4.23 1i7yB1 ILE 67 HB -0.13 -0.05 0.05 -0.04 1.89 1.71 1i7yB1 ILE 67 HG12 -0.06 0.00 0.06 -0.04 1.49 1.45 1i7yB1 ILE 67 HG13 -0.05 0.06 -0.12 -0.04 1.21 1.06 1i7yB1 ILE 67 HG23 -0.65 0.00 -0.19 -0.04 0.93 0.05 1i7yB1 ILE 67 HD13 -0.08 -0.02 -0.04 -0.04 0.88 0.70 1i7yB1 GLN 68 H -0.03 0.10 -0.15 -0.55 8.47 7.85 1i7yB1 GLN 68 HA -0.08 0.06 0.50 -0.75 4.36 4.08 1i7yB1 GLN 68 HB2 -0.06 0.05 0.06 -0.04 2.15 2.16 1i7yB1 GLN 68 HB3 -0.09 0.04 0.11 -0.04 2.02 2.04 1i7yB1 GLN 68 HG2 -0.03 0.15 -0.01 -0.04 2.40 2.46 1i7yB1 GLN 68 HG3 -0.03 -0.05 -0.01 -0.04 2.39 2.26 1i7yB1 GLN 68 HE21 -0.03 -0.02 0.00 -0.04 6.97 6.88 1i7yB1 GLN 68 HE22 -0.03 -0.02 -0.00 -0.04 7.69 7.60 1i7yB1 PRO 69 HA -1.81 0.00 0.46 -0.51 4.44 2.58 1i7yB1 PRO 69 HB2 -0.31 0.02 0.08 -0.04 2.28 2.03 1i7yB1 PRO 69 HB3 -0.65 0.01 0.10 -0.04 2.02 1.44 1i7yB1 PRO 69 HG2 -0.21 0.03 0.10 -0.04 2.03 1.90 1i7yB1 PRO 69 HG3 -0.46 0.04 0.10 -0.04 2.03 1.67 1i7yB1 PRO 69 HD2 -0.18 0.09 0.21 -0.04 3.68 3.76 1i7yB1 PRO 69 HD3 -0.16 0.13 0.24 -0.04 3.65 3.81 1i7yB1 GLY 70 H -0.27 0.12 0.15 -0.55 8.43 7.87 1i7yB1 GLY 70 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.84 1i7yB1 GLY 70 HA3 -0.07 0.12 0.67 -0.51 4.01 4.22 1i7yB1 GLY 71 H -0.06 0.52 -0.51 -0.55 8.43 7.84 1i7yB1 GLY 71 HA2 0.01 0.01 0.44 -0.51 4.01 3.97 1i7yB1 GLY 71 HA3 0.02 0.13 0.21 -0.51 4.01 3.85 1i7yB1 ASN 72 H 0.03 0.08 0.24 -0.55 8.53 8.34 1i7yB1 ASN 72 HA 0.04 0.15 0.47 -0.75 4.76 4.67 1i7yB1 ASN 72 HB2 0.02 0.06 0.21 -0.04 2.88 3.14 1i7yB1 ASN 72 HB3 0.03 -0.07 0.10 -0.04 2.79 2.80 1i7yB1 ASN 72 HD21 0.05 -0.01 -0.06 -0.04 7.03 6.97 1i7yB1 ASN 72 HD22 0.04 0.05 0.06 -0.04 7.74 7.85 1i7yB1 ALA 75 H 0.03 0.49 -0.16 -0.55 8.40 8.21 1i7yB1 ALA 75 HA 0.01 0.15 0.69 -0.75 4.34 4.44 1i7yB1 ALA 75 HB3 -0.05 -0.02 -0.07 -0.04 1.41 1.23 1i7yB1 TYR 76 H 0.11 0.38 -0.35 -0.55 8.29 7.87 1i7yB1 TYR 76 HA -0.08 0.05 0.53 -0.75 4.56 4.30 1i7yB1 TYR 76 HB2 -0.05 0.25 -0.13 -0.04 3.06 3.10 1i7yB1 TYR 76 HB3 -0.03 0.19 0.06 -0.04 2.98 3.16 1i7yB1 TYR 76 HD2 -0.04 0.14 -0.05 -0.04 7.15 7.16 1i7yB1 TYR 76 HE2 -0.02 0.02 0.00 -0.04 6.85 6.81 1i7yB1 THR 77 H -0.64 0.12 0.10 -0.55 8.28 7.30 1i7yB1 THR 77 HA -0.53 0.02 0.38 -0.75 4.39 3.51 1i7yB1 THR 77 HB -0.24 -0.08 0.17 -0.04 4.32 4.13 1i7yB1 THR 77 HG23 -0.45 0.04 -0.27 -0.04 1.22 0.50 1i7yB1 ASN 78 H -0.15 0.17 0.15 -0.55 8.53 8.15 1i7yB1 ASN 78 HA -0.08 0.14 0.44 -0.75 4.76 4.51 1i7yB1 ASN 78 HB2 -0.06 0.01 0.10 -0.04 2.88 2.88 1i7yB1 ASN 78 HB3 -0.04 0.04 0.07 -0.04 2.79 2.81 1i7yB1 ASN 78 HD21 -0.04 0.04 0.03 -0.04 7.03 7.02 1i7yB1 ASN 78 HD22 -0.05 0.01 0.05 -0.04 7.74 7.71 1i7yB1 ARG 79 H -0.08 0.08 -0.22 -0.55 8.46 7.69 1i7yB1 ARG 79 HA -0.02 0.09 0.47 -0.75 4.34 4.12 1i7yB1 ARG 79 HB2 -0.03 -0.01 0.08 -0.04 1.90 1.90 1i7yB1 ARG 79 HB3 -0.04 0.02 0.08 -0.04 1.80 1.82 1i7yB1 ARG 79 HG2 -0.00 -0.01 -0.03 -0.04 1.67 1.58 1i7yB1 ARG 79 HG3 -0.01 0.01 0.00 -0.04 1.67 1.63 1i7yB1 ARG 79 HD2 -0.00 0.05 -0.19 -0.04 3.22 3.03 1i7yB1 ARG 79 HD3 0.00 0.02 -0.05 -0.04 3.22 3.15 1i7yB1 ARG 80 H -0.05 0.18 -0.19 -0.55 8.46 7.84 1i7yB1 ARG 80 HA 0.01 0.04 0.42 -0.75 4.34 4.06 1i7yB1 ARG 80 HB2 -0.03 0.22 -0.15 -0.04 1.90 1.89 1i7yB1 ARG 80 HB3 0.02 0.32 0.13 -0.04 1.80 2.22 1i7yB1 ARG 80 HG2 0.01 -0.11 0.01 -0.04 1.67 1.53 1i7yB1 ARG 80 HG3 -0.01 -0.06 0.05 -0.04 1.67 1.60 1i7yB1 ARG 80 HD2 0.03 0.15 0.13 -0.04 3.22 3.49 1i7yB1 ARG 80 HD3 0.03 -0.08 0.04 -0.04 3.22 3.17 1i7yB1 MET 81 H -0.05 0.34 -0.42 -0.55 8.47 7.80 1i7yB1 MET 81 HA 0.02 0.06 0.44 -0.75 4.52 4.28 1i7yB1 MET 81 HB2 -0.09 0.29 0.06 -0.04 2.15 2.37 1i7yB1 MET 81 HB3 -0.04 -0.06 0.10 -0.04 2.03 1.99 1i7yB1 MET 81 HG2 -0.04 -0.03 -0.04 -0.04 2.63 2.49 1i7yB1 MET 81 HG3 0.03 -0.05 -0.22 -0.04 2.56 2.28 1i7yB1 MET 81 HE3 -0.57 0.01 -0.04 -0.04 2.10 1.46 1i7yB1 ALA 82 H -0.00 0.59 -0.15 -0.55 8.40 8.29 1i7yB1 ALA 82 HA 0.03 -0.01 0.43 -0.75 4.34 4.03 1i7yB1 ALA 82 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1i7yB1 ALA 83 H 0.03 0.49 -0.26 -0.55 8.40 8.11 1i7yB1 ALA 83 HA 0.04 -0.01 0.39 -0.75 4.34 4.01 1i7yB1 ALA 83 HB3 0.05 0.06 0.09 -0.04 1.41 1.57 1i7yB1 CYS 84 H 0.06 0.53 -0.21 -0.55 8.50 8.34 1i7yB1 CYS 84 HA 0.09 -0.00 0.38 -0.75 4.58 4.29 1i7yB1 CYS 84 HB2 0.10 0.22 0.18 -0.04 2.97 3.43 1i7yB1 CYS 84 HB3 0.16 0.05 0.13 -0.04 2.97 3.28 1i7yB1 LEU 85 H 0.08 0.65 -0.05 -0.55 8.37 8.50 1i7yB1 LEU 85 HA 0.05 -0.02 0.37 -0.75 4.35 4.00 1i7yB1 LEU 85 HB2 0.05 0.11 0.14 -0.04 1.64 1.90 1i7yB1 LEU 85 HB3 0.04 -0.07 0.00 -0.04 1.64 1.57 1i7yB1 LEU 85 HG 0.12 0.15 0.07 -0.04 1.64 1.94 1i7yB1 LEU 85 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 1i7yB1 LEU 85 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.87 1i7yB1 ARG 86 H 0.05 0.70 -0.20 -0.55 8.46 8.46 1i7yB1 ARG 86 HA 0.03 -0.04 0.42 -0.75 4.34 4.00 1i7yB1 ARG 86 HB2 0.03 0.05 0.11 -0.04 1.90 2.06 1i7yB1 ARG 86 HB3 0.05 0.15 0.19 -0.04 1.80 2.15 1i7yB1 ARG 86 HG2 0.04 -0.05 -0.16 -0.04 1.67 1.46 1i7yB1 ARG 86 HG3 0.03 -0.05 0.01 -0.04 1.67 1.62 1i7yB1 ARG 86 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.15 1i7yB1 ARG 86 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 1i7yB1 ASP 87 H 0.07 0.74 -0.07 -0.55 8.40 8.60 1i7yB1 ASP 87 HA 0.08 -0.01 0.40 -0.75 4.63 4.35 1i7yB1 ASP 87 HB2 0.11 0.20 0.21 -0.04 2.71 3.19 1i7yB1 ASP 87 HB3 0.16 -0.08 -0.02 -0.04 2.70 2.72 1i7yB1 MET 88 H 0.06 0.52 -0.22 -0.55 8.47 8.28 1i7yB1 MET 88 HA 0.05 -0.00 0.43 -0.75 4.52 4.25 1i7yB1 MET 88 HB2 0.03 0.15 0.17 -0.04 2.15 2.46 1i7yB1 MET 88 HB3 0.02 -0.06 0.00 -0.04 2.03 1.95 1i7yB1 MET 88 HG2 0.01 -0.07 -0.02 -0.04 2.63 2.51 1i7yB1 MET 88 HG3 0.03 0.19 0.03 -0.04 2.56 2.77 1i7yB1 MET 88 HE3 -0.06 -0.01 -0.07 -0.04 2.10 1.92 1i7yB1 GLU 89 H 0.03 0.61 -0.04 -0.55 8.60 8.65 1i7yB1 GLU 89 HA 0.01 -0.02 0.42 -0.75 4.29 3.95 1i7yB1 GLU 89 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 1i7yB1 GLU 89 HB3 0.02 0.16 0.16 -0.04 1.99 2.29 1i7yB1 GLU 89 HG2 -0.02 -0.02 -0.12 -0.04 2.34 2.14 1i7yB1 GLU 89 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.26 1i7yB1 ILE 90 H 0.04 0.59 -0.24 -0.55 8.25 8.09 1i7yB1 ILE 90 HA 0.01 -0.00 0.48 -0.75 4.18 3.92 1i7yB1 ILE 90 HB 0.08 0.14 0.15 -0.04 1.89 2.23 1i7yB1 ILE 90 HG12 0.07 -0.07 0.01 -0.04 1.49 1.45 1i7yB1 ILE 90 HG13 0.05 0.22 0.04 -0.04 1.21 1.48 1i7yB1 ILE 90 HG23 0.21 -0.02 -0.08 -0.04 0.93 1.00 1i7yB1 ILE 90 HD13 0.06 -0.02 -0.08 -0.04 0.88 0.80 1i7yB1 ILE 91 H 0.07 0.59 -0.08 -0.55 8.25 8.27 1i7yB1 ILE 91 HA 0.09 0.02 0.39 -0.75 4.18 3.92 1i7yB1 ILE 91 HB 0.08 0.09 0.14 -0.04 1.89 2.15 1i7yB1 ILE 91 HG12 0.09 0.52 0.12 -0.04 1.49 2.17 1i7yB1 ILE 91 HG13 0.10 -0.09 -0.04 -0.04 1.21 1.13 1i7yB1 ILE 91 HG23 0.07 -0.03 -0.09 -0.04 0.93 0.84 1i7yB1 ILE 91 HD13 0.09 -0.03 -0.05 -0.04 0.88 0.84 1i7yB1 LEU 92 H 0.03 0.61 -0.16 -0.55 8.37 8.30 1i7yB1 LEU 92 HA -0.00 -0.01 0.35 -0.75 4.35 3.93 1i7yB1 LEU 92 HB2 0.06 0.05 0.08 -0.04 1.64 1.79 1i7yB1 LEU 92 HB3 -0.01 0.12 0.11 -0.04 1.64 1.82 1i7yB1 LEU 92 HG -0.01 -0.04 -0.15 -0.04 1.64 1.41 1i7yB1 LEU 92 HD13 0.19 -0.02 -0.03 -0.04 0.93 1.03 1i7yB1 LEU 92 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.84 1i7yB1 ARG 93 H -0.11 0.55 -0.22 -0.55 8.46 8.13 1i7yB1 ARG 93 HA -0.35 -0.01 0.43 -0.75 4.34 3.66 1i7yB1 ARG 93 HB2 -0.21 0.13 0.17 -0.04 1.90 1.95 1i7yB1 ARG 93 HB3 -0.35 0.10 0.19 -0.04 1.80 1.71 1i7yB1 ARG 93 HG2 -0.96 -0.02 -0.14 -0.04 1.67 0.51 1i7yB1 ARG 93 HG3 -0.52 -0.06 0.05 -0.04 1.67 1.10 1i7yB1 ARG 93 HD2 -0.10 -0.03 -0.02 -0.04 3.22 3.03 1i7yB1 ARG 93 HD3 -0.13 -0.00 -0.00 -0.04 3.22 3.04 1i7yB1 TYR 94 H -0.15 0.61 -0.09 -0.55 8.29 8.12 1i7yB1 TYR 94 HA -0.35 -0.00 0.44 -0.75 4.56 3.90 1i7yB1 TYR 94 HB2 -0.09 0.17 0.12 -0.04 3.06 3.22 1i7yB1 TYR 94 HB3 -0.05 -0.12 0.00 -0.04 2.98 2.77 1i7yB1 TYR 94 HD2 0.08 0.05 -0.05 -0.04 7.15 7.19 1i7yB1 TYR 94 HE2 0.09 -0.03 -0.02 -0.04 6.85 6.85 1i7yB1 VAL 95 H -0.16 0.47 -0.36 -0.55 8.24 7.64 1i7yB1 VAL 95 HA -0.22 -0.02 0.49 -0.75 4.13 3.62 1i7yB1 VAL 95 HB -0.30 0.17 0.13 -0.04 2.12 2.08 1i7yB1 VAL 95 HG13 -0.76 -0.03 -0.17 -0.04 0.97 -0.03 1i7yB1 VAL 95 HG23 -0.35 0.01 -0.08 -0.04 0.95 0.49 1i7yB1 THR 96 H -0.25 0.54 -0.15 -0.55 8.28 7.88 1i7yB1 THR 96 HA -0.09 0.03 0.46 -0.75 4.39 4.03 1i7yB1 THR 96 HB -0.05 -0.06 0.09 -0.04 4.32 4.26 1i7yB1 THR 96 HG23 -0.07 0.06 0.02 -0.04 1.22 1.19 1i7yB1 TYR 97 H -0.21 0.35 -0.32 -0.55 8.29 7.55 1i7yB1 TYR 97 HA -0.08 0.06 0.46 -0.75 4.56 4.24 1i7yB1 TYR 97 HB2 -0.06 0.14 0.11 -0.04 3.06 3.21 1i7yB1 TYR 97 HB3 -0.05 -0.08 0.00 -0.04 2.98 2.81 1i7yB1 TYR 97 HD2 -0.14 -0.03 -0.05 -0.04 7.15 6.88 1i7yB1 TYR 97 HE2 -0.42 0.00 -0.06 -0.04 6.85 6.33 1i7yB1 ALA 98 H -0.12 0.46 -0.17 -0.55 8.40 8.02 1i7yB1 ALA 98 HA -0.20 0.07 0.51 -0.75 4.34 3.96 1i7yB1 ALA 98 HB3 -0.80 0.01 0.08 -0.04 1.41 0.67 1i7yB1 ILE 99 H -0.18 0.41 -0.31 -0.55 8.25 7.63 1i7yB1 ILE 99 HA 0.10 -0.01 0.39 -0.75 4.18 3.90 1i7yB1 ILE 99 HB 0.01 0.14 0.11 -0.04 1.89 2.10 1i7yB1 ILE 99 HG12 0.23 -0.09 -0.00 -0.04 1.49 1.59 1i7yB1 ILE 99 HG13 -0.05 0.35 0.11 -0.04 1.21 1.58 1i7yB1 ILE 99 HG23 0.08 -0.01 -0.05 -0.04 0.93 0.91 1i7yB1 ILE 99 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.83 1i7yB1 LEU 100 H 0.00 0.39 -0.23 -0.55 8.37 7.98 1i7yB1 LEU 100 HA 0.04 0.05 0.45 -0.75 4.35 4.14 1i7yB1 LEU 100 HB2 0.05 0.13 0.20 -0.04 1.64 1.98 1i7yB1 LEU 100 HB3 0.03 0.01 0.06 -0.04 1.64 1.70 1i7yB1 LEU 100 HG 0.04 0.00 0.03 -0.04 1.64 1.67 1i7yB1 LEU 100 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1i7yB1 LEU 100 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 1i7yB1 ALA 101 H -0.01 0.56 -0.03 -0.55 8.40 8.38 1i7yB1 ALA 101 HA 0.04 0.02 0.55 -0.75 4.34 4.20 1i7yB1 ALA 101 HB3 -0.01 0.00 0.18 -0.04 1.41 1.54 1i7yB1 GLY 102 H -0.00 0.80 -0.02 -0.55 8.43 8.66 1i7yB1 GLY 102 HA2 0.11 0.07 0.31 -0.51 4.01 3.99 1i7yB1 GLY 102 HA3 0.01 0.03 0.63 -0.51 4.01 4.18 1i7yB1 ASP 103 H -0.03 0.36 0.07 -0.55 8.40 8.26 1i7yB1 ASP 103 HA 0.09 0.11 0.56 -0.75 4.63 4.64 1i7yB1 ASP 103 HB2 0.01 0.05 -0.46 -0.04 2.71 2.26 1i7yB1 ASP 103 HB3 0.00 0.20 -0.07 -0.04 2.70 2.79 1i7yB1 SER 104 H 0.11 0.22 0.10 -0.55 8.46 8.35 1i7yB1 SER 104 HA -0.13 0.17 0.67 -0.75 4.49 4.44 1i7yB1 SER 104 HB2 0.11 0.03 0.12 -0.04 3.95 4.17 1i7yB1 SER 104 HB3 0.34 0.06 0.05 -0.04 3.93 4.33 1i7yB1 SER 105 H 0.01 0.11 -0.27 -0.55 8.46 7.76 1i7yB1 SER 105 HA 0.00 0.08 0.35 -0.75 4.49 4.18 1i7yB1 SER 105 HB2 -0.00 0.11 0.03 -0.04 3.95 4.05 1i7yB1 SER 105 HB3 0.00 0.04 0.08 -0.04 3.93 4.01 1i7yB1 VAL 106 H -0.00 0.19 -0.12 -0.55 8.24 7.76 1i7yB1 VAL 106 HA 0.02 0.08 0.35 -0.75 4.13 3.83 1i7yB1 VAL 106 HB 0.02 0.01 0.05 -0.04 2.12 2.17 1i7yB1 VAL 106 HG13 0.07 0.04 -0.11 -0.04 0.97 0.92 1i7yB1 VAL 106 HG23 0.19 0.03 -0.06 -0.04 0.95 1.06 1i7yB1 LEU 107 H -0.00 0.08 -0.36 -0.55 8.37 7.54 1i7yB1 LEU 107 HA 0.03 0.07 0.40 -0.75 4.35 4.11 1i7yB1 LEU 107 HB2 -0.05 0.05 0.07 -0.04 1.64 1.66 1i7yB1 LEU 107 HB3 -0.03 0.10 0.18 -0.04 1.64 1.84 1i7yB1 LEU 107 HG -0.00 -0.01 -0.23 -0.04 1.64 1.35 1i7yB1 LEU 107 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 1i7yB1 LEU 107 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 1i7yB1 ASP 108 H -0.01 0.56 -0.01 -0.55 8.40 8.38 1i7yB1 ASP 108 HA -0.03 -0.02 0.50 -0.75 4.63 4.33 1i7yB1 ASP 108 HB2 -0.01 0.03 0.17 -0.04 2.71 2.86 1i7yB1 ASP 108 HB3 -0.01 -0.01 -0.01 -0.04 2.70 2.62 1i7yB1 ASP 109 H -0.03 0.68 0.12 -0.55 8.40 8.62 1i7yB1 ASP 109 HA -0.04 0.04 0.47 -0.75 4.63 4.35 1i7yB1 ASP 109 HB2 -0.03 0.01 0.08 -0.04 2.71 2.73 1i7yB1 ASP 109 HB3 -0.03 0.02 0.00 -0.04 2.70 2.65 1i7yB1 ARG 110 H -0.10 0.39 -0.10 -0.55 8.46 8.10 1i7yB1 ARG 110 HA -0.13 0.22 0.87 -0.75 4.34 4.55 1i7yB1 ARG 110 HB2 -0.15 0.13 0.11 -0.04 1.90 1.95 1i7yB1 ARG 110 HB3 -0.16 -0.03 0.16 -0.04 1.80 1.73 1i7yB1 ARG 110 HG2 -0.03 0.04 -0.08 -0.04 1.67 1.56 1i7yB1 ARG 110 HG3 -0.01 -0.07 -0.03 -0.04 1.67 1.52 1i7yB1 ARG 110 HD2 0.14 -0.02 0.01 -0.04 3.22 3.30 1i7yB1 ARG 110 HD3 0.08 0.00 0.01 -0.04 3.22 3.27 1i7yB1 CYS 111 H -0.21 0.11 -0.30 -0.55 8.50 7.55 1i7yB1 CYS 111 HA -0.31 0.19 0.89 -0.75 4.58 4.59 1i7yB1 CYS 111 HB2 -1.03 -0.02 -0.14 -0.04 2.97 1.74 1i7yB1 CYS 111 HB3 -0.25 0.16 0.18 -0.04 2.97 3.02 1i7yB1 LEU 112 H -0.10 0.46 0.30 -0.55 8.37 8.48 1i7yB1 LEU 112 HA -0.04 0.09 0.57 -0.75 4.35 4.22 1i7yB1 LEU 112 HB2 -0.03 -0.01 0.17 -0.04 1.64 1.73 1i7yB1 LEU 112 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.65 1i7yB1 LEU 112 HG -0.03 0.13 -0.05 -0.04 1.64 1.64 1i7yB1 LEU 112 HD13 0.02 -0.00 -0.16 -0.04 0.93 0.75 1i7yB1 LEU 112 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1i7yB1 ASN 113 H -0.06 0.44 0.07 -0.55 8.53 8.43 1i7yB1 ASN 113 HA -0.03 -0.02 0.63 -0.75 4.76 4.58 1i7yB1 ASN 113 HB2 -0.05 0.20 0.20 -0.04 2.88 3.19 1i7yB1 ASN 113 HB3 -0.04 -0.02 -0.01 -0.04 2.79 2.69 1i7yB1 ASN 113 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.96 1i7yB1 ASN 113 HD22 -0.02 -0.00 0.01 -0.04 7.74 7.69 1i7yB1 GLY 114 H -0.03 0.12 0.27 -0.55 8.43 8.23 1i7yB1 GLY 114 HA2 -0.04 -0.05 0.39 -0.51 4.01 3.80 1i7yB1 GLY 114 HA3 -0.05 0.23 0.62 -0.51 4.01 4.29 1i7yB1 LEU 115 H -0.06 0.46 -0.35 -0.55 8.37 7.87 1i7yB1 LEU 115 HA -0.22 0.08 0.42 -0.75 4.35 3.88 1i7yB1 LEU 115 HB2 -0.06 0.28 0.15 -0.04 1.64 1.97 1i7yB1 LEU 115 HB3 -0.03 0.00 0.00 -0.04 1.64 1.57 1i7yB1 LEU 115 HG -0.13 0.22 0.03 -0.04 1.64 1.72 1i7yB1 LEU 115 HD13 0.06 -0.03 -0.06 -0.04 0.93 0.86 1i7yB1 LEU 115 HD23 -0.57 -0.04 0.03 -0.04 0.89 0.26 1i7yB1 ARG 116 H -0.01 0.19 0.08 -0.55 8.46 8.16 1i7yB1 ARG 116 HA 0.11 0.09 0.51 -0.75 4.34 4.29 1i7yB1 ARG 116 HB2 0.04 0.38 0.27 -0.04 1.90 2.54 1i7yB1 ARG 116 HB3 0.02 -0.13 0.13 -0.04 1.80 1.78 1i7yB1 ARG 116 HG2 0.04 -0.09 -0.07 -0.04 1.67 1.51 1i7yB1 ARG 116 HG3 0.06 0.11 0.09 -0.04 1.67 1.89 1i7yB1 ARG 116 HD2 0.02 -0.08 -0.02 -0.04 3.22 3.10 1i7yB1 ARG 116 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 1i7yB1 GLU 117 H -0.02 0.04 -0.27 -0.55 8.60 7.81 1i7yB1 GLU 117 HA 0.01 0.05 0.42 -0.75 4.29 4.01 1i7yB1 GLU 117 HB2 -0.03 0.12 0.12 -0.04 2.09 2.26 1i7yB1 GLU 117 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 1i7yB1 GLU 117 HG2 -0.01 0.03 0.06 -0.04 2.34 2.37 1i7yB1 GLU 117 HG3 -0.00 0.03 0.05 -0.04 2.34 2.37 1i7yB1 THR 118 H -0.09 0.46 -0.22 -0.55 8.28 7.88 1i7yB1 THR 118 HA -0.05 0.00 0.40 -0.75 4.39 3.99 1i7yB1 THR 118 HB -0.31 0.14 0.23 -0.04 4.32 4.33 1i7yB1 THR 118 HG23 -0.18 -0.02 -0.11 -0.04 1.22 0.86 1i7yB1 TYR 119 H -0.06 0.54 -0.05 -0.55 8.29 8.17 1i7yB1 TYR 119 HA 0.01 0.02 0.59 -0.75 4.56 4.43 1i7yB1 TYR 119 HB2 0.01 0.09 0.22 -0.04 3.06 3.34 1i7yB1 TYR 119 HB3 0.01 0.11 0.09 -0.04 2.98 3.16 1i7yB1 TYR 119 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.11 1i7yB1 TYR 119 HE2 0.02 -0.00 -0.06 -0.04 6.85 6.76 1i7yB1 GLN 120 H 0.10 0.55 -0.01 -0.55 8.47 8.57 1i7yB1 GLN 120 HA 0.06 -0.02 0.43 -0.75 4.36 4.08 1i7yB1 GLN 120 HB2 0.04 0.15 0.30 -0.04 2.15 2.60 1i7yB1 GLN 120 HB3 0.03 -0.00 0.03 -0.04 2.02 2.04 1i7yB1 GLN 120 HG2 0.03 -0.05 0.03 -0.04 2.40 2.37 1i7yB1 GLN 120 HG3 0.03 -0.04 0.06 -0.04 2.39 2.40 1i7yB1 GLN 120 HE21 0.04 0.02 0.04 -0.04 6.97 7.04 1i7yB1 GLN 120 HE22 0.03 -0.04 0.00 -0.04 7.69 7.64 1i7yB1 ALA 121 H 0.03 0.59 -0.08 -0.55 8.40 8.39 1i7yB1 ALA 121 HA 0.02 0.02 0.40 -0.75 4.34 4.03 1i7yB1 ALA 121 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 1i7yB1 LEU 122 H 0.06 0.31 -0.26 -0.55 8.37 7.94 1i7yB1 LEU 122 HA 0.04 0.05 0.59 -0.75 4.35 4.27 1i7yB1 LEU 122 HB2 0.14 -0.01 0.21 -0.04 1.64 1.94 1i7yB1 LEU 122 HB3 0.09 -0.06 0.04 -0.04 1.64 1.67 1i7yB1 LEU 122 HG 0.03 0.18 0.11 -0.04 1.64 1.91 1i7yB1 LEU 122 HD13 0.08 -0.04 -0.04 -0.04 0.93 0.88 1i7yB1 LEU 122 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 1i7yB1 GLY 123 H 0.07 0.51 -0.12 -0.55 8.43 8.34 1i7yB1 GLY 123 HA2 0.04 0.02 0.30 -0.51 4.01 3.85 1i7yB1 GLY 123 HA3 0.04 0.10 0.69 -0.51 4.01 4.32 1i7yB1 THR 124 H 0.10 0.41 0.11 -0.55 8.28 8.35 1i7yB1 THR 124 HA 0.01 0.20 0.75 -0.75 4.39 4.59 1i7yB1 THR 124 HB 0.09 -0.08 0.11 -0.04 4.32 4.39 1i7yB1 THR 124 HG23 -0.22 -0.02 -0.21 -0.04 1.22 0.73 1i7yB1 PRO 125 HA -0.02 0.07 0.45 -0.51 4.44 4.43 1i7yB1 PRO 125 HB2 -0.03 -0.15 0.16 -0.04 2.28 2.22 1i7yB1 PRO 125 HB3 -0.01 0.12 0.13 -0.04 2.02 2.21 1i7yB1 PRO 125 HG2 -0.04 -0.04 0.13 -0.04 2.03 2.04 1i7yB1 PRO 125 HG3 -0.00 0.06 0.12 -0.04 2.03 2.16 1i7yB1 PRO 125 HD2 -0.02 0.10 0.24 -0.04 3.68 3.96 1i7yB1 PRO 125 HD3 -0.00 0.28 0.24 -0.04 3.65 4.12 1i7yB1 GLY 126 H -0.03 0.35 0.33 -0.55 8.43 8.54 1i7yB1 GLY 126 HA2 -0.22 0.05 0.28 -0.51 4.01 3.60 1i7yB1 GLY 126 HA3 -0.01 0.28 0.34 -0.51 4.01 4.11 1i7yB1 SER 127 H -0.02 0.13 -0.26 -0.55 8.46 7.76 1i7yB1 SER 127 HA -0.01 0.05 0.43 -0.75 4.49 4.21 1i7yB1 SER 127 HB2 -0.01 0.04 0.04 -0.04 3.95 3.98 1i7yB1 SER 127 HB3 -0.00 0.01 0.09 -0.04 3.93 3.99 1i7yB1 SER 128 H -0.05 0.37 -0.27 -0.55 8.46 7.96 1i7yB1 SER 128 HA -0.02 0.06 0.46 -0.75 4.49 4.23 1i7yB1 SER 128 HB2 -0.05 0.25 0.14 -0.04 3.95 4.26 1i7yB1 SER 128 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 1i7yB1 VAL 129 H -0.11 0.33 -0.30 -0.55 8.24 7.61 1i7yB1 VAL 129 HA -0.07 0.04 0.39 -0.75 4.13 3.73 1i7yB1 VAL 129 HB -0.12 0.22 0.10 -0.04 2.12 2.27 1i7yB1 VAL 129 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.81 1i7yB1 VAL 129 HG23 -0.53 0.02 -0.09 -0.04 0.95 0.32 1i7yB1 ALA 130 H -0.03 0.38 -0.20 -0.55 8.40 8.01 1i7yB1 ALA 130 HA 0.02 -0.01 0.37 -0.75 4.34 3.97 1i7yB1 ALA 130 HB3 0.01 0.06 0.12 -0.04 1.41 1.56 1i7yB1 VAL 131 H -0.02 0.38 -0.31 -0.55 8.24 7.74 1i7yB1 VAL 131 HA -0.02 0.01 0.42 -0.75 4.13 3.78 1i7yB1 VAL 131 HB -0.04 0.18 0.14 -0.04 2.12 2.36 1i7yB1 VAL 131 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.80 1i7yB1 VAL 131 HG23 -0.02 0.05 0.06 -0.04 0.95 0.99 1i7yB1 ALA 132 H -0.04 0.42 -0.21 -0.55 8.40 8.02 1i7yB1 ALA 132 HA -0.08 0.03 0.37 -0.75 4.34 3.90 1i7yB1 ALA 132 HB3 -0.05 0.05 0.12 -0.04 1.41 1.48 1i7yB1 ILE 133 H 0.01 0.58 -0.08 -0.55 8.25 8.21 1i7yB1 ILE 133 HA 0.06 0.00 0.43 -0.75 4.18 3.91 1i7yB1 ILE 133 HB 0.11 -0.01 0.02 -0.04 1.89 1.97 1i7yB1 ILE 133 HG12 0.15 0.03 -0.50 -0.04 1.49 1.12 1i7yB1 ILE 133 HG13 0.36 -0.08 -0.01 -0.04 1.21 1.44 1i7yB1 ILE 133 HG23 0.05 0.18 0.06 -0.04 0.93 1.18 1i7yB1 ILE 133 HD13 0.17 0.05 0.04 -0.04 0.88 1.09 1i7yB1 GLN 134 H -0.01 0.61 -0.17 -0.55 8.47 8.35 1i7yB1 GLN 134 HA -0.04 -0.03 0.39 -0.75 4.36 3.93 1i7yB1 GLN 134 HB2 -0.04 0.18 0.19 -0.04 2.15 2.44 1i7yB1 GLN 134 HB3 -0.04 -0.07 0.01 -0.04 2.02 1.87 1i7yB1 GLN 134 HG2 -0.01 -0.08 0.02 -0.04 2.40 2.29 1i7yB1 GLN 134 HG3 0.00 0.27 0.07 -0.04 2.39 2.69 1i7yB1 GLN 134 HE21 -0.01 -0.02 -0.10 -0.04 6.97 6.80 1i7yB1 GLN 134 HE22 0.00 -0.02 -0.21 -0.04 7.69 7.42 1i7yB1 LYS 135 H -0.06 0.54 -0.29 -0.55 8.42 8.06 1i7yB1 LYS 135 HA -0.08 -0.02 0.41 -0.75 4.32 3.87 1i7yB1 LYS 135 HB2 -0.07 0.20 0.20 -0.04 1.87 2.16 1i7yB1 LYS 135 HB3 -0.07 0.07 0.17 -0.04 1.79 1.91 1i7yB1 LYS 135 HG2 -0.07 -0.06 0.04 -0.04 1.46 1.33 1i7yB1 LYS 135 HG3 -0.07 -0.08 0.06 -0.04 1.46 1.34 1i7yB1 LYS 135 HD2 -0.08 0.07 0.02 -0.04 1.69 1.66 1i7yB1 LYS 135 HD3 -0.06 -0.05 0.00 -0.04 1.68 1.53 1i7yB1 LYS 135 HE2 -0.05 -0.06 -0.01 -0.04 2.99 2.83 1i7yB1 LYS 135 HE3 -0.05 0.11 -0.01 -0.04 2.99 3.00 1i7yB1 MET 136 H -0.08 0.45 -0.00 -0.55 8.47 8.29 1i7yB1 MET 136 HA -0.08 0.03 0.42 -0.75 4.52 4.13 1i7yB1 MET 136 HB2 0.03 0.09 0.09 -0.04 2.15 2.32 1i7yB1 MET 136 HB3 0.05 -0.06 -0.00 -0.04 2.03 1.98 1i7yB1 MET 136 HG2 -0.01 0.07 -0.05 -0.04 2.63 2.59 1i7yB1 MET 136 HG3 -0.01 0.19 0.07 -0.04 2.56 2.76 1i7yB1 MET 136 HE3 0.07 0.00 -0.09 -0.04 2.10 2.04 1i7yB1 LYS 137 H -0.36 0.52 -0.42 -0.55 8.42 7.60 1i7yB1 LYS 137 HA -1.92 -0.03 0.36 -0.75 4.32 1.98 1i7yB1 LYS 137 HB2 -0.50 0.10 0.15 -0.04 1.87 1.58 1i7yB1 LYS 137 HB3 -0.30 0.27 0.23 -0.04 1.79 1.95 1i7yB1 LYS 137 HG2 -0.53 -0.06 0.03 -0.04 1.46 0.85 1i7yB1 LYS 137 HG3 -0.09 -0.05 0.04 -0.04 1.46 1.32 1i7yB1 LYS 137 HD2 -0.16 0.08 -0.09 -0.04 1.69 1.48 1i7yB1 LYS 137 HD3 -0.12 -0.06 -0.13 -0.04 1.68 1.32 1i7yB1 LYS 137 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1i7yB1 LYS 137 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 1i7yB1 ASP 138 H -0.21 0.50 -0.03 -0.55 8.40 8.11 1i7yB1 ASP 138 HA -0.12 -0.02 0.35 -0.75 4.63 4.09 1i7yB1 ASP 138 HB2 -0.10 0.15 0.16 -0.04 2.71 2.89 1i7yB1 ASP 138 HB3 -0.07 -0.04 -0.00 -0.04 2.70 2.54 1i7yB1 ALA 139 H -0.13 0.47 -0.18 -0.55 8.40 8.02 1i7yB1 ALA 139 HA -0.05 0.03 0.46 -0.75 4.34 4.02 1i7yB1 ALA 139 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 1i7yB1 ALA 140 H -0.14 0.88 -0.00 -0.55 8.40 8.59 1i7yB1 ALA 140 HA 0.02 -0.01 0.37 -0.75 4.34 3.97 1i7yB1 ALA 140 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 1i7yB1 ILE 141 H -0.10 0.70 -0.06 -0.55 8.25 8.24 1i7yB1 ILE 141 HA 0.03 -0.03 0.42 -0.75 4.18 3.84 1i7yB1 ILE 141 HB -0.05 0.12 0.08 -0.04 1.89 1.99 1i7yB1 ILE 141 HG12 0.06 -0.07 0.01 -0.04 1.49 1.44 1i7yB1 ILE 141 HG13 -0.00 0.05 0.02 -0.04 1.21 1.24 1i7yB1 ILE 141 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.75 1i7yB1 ILE 141 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 1i7yB1 ALA 142 H -0.04 0.52 -0.25 -0.55 8.40 8.08 1i7yB1 ALA 142 HA -0.01 -0.03 0.32 -0.75 4.34 3.87 1i7yB1 ALA 142 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 1i7yB1 ILE 143 H -0.01 0.55 -0.25 -0.55 8.25 7.99 1i7yB1 ILE 143 HA 0.00 0.02 0.45 -0.75 4.18 3.89 1i7yB1 ILE 143 HB 0.01 0.10 0.08 -0.04 1.89 2.03 1i7yB1 ILE 143 HG12 -0.00 -0.05 -0.03 -0.04 1.49 1.37 1i7yB1 ILE 143 HG13 -0.01 0.05 -0.01 -0.04 1.21 1.21 1i7yB1 ILE 143 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.69 1i7yB1 ILE 143 HD13 -0.00 -0.03 -0.06 -0.04 0.88 0.75 1i7yB1 ALA 144 H 0.02 0.42 -0.15 -0.55 8.40 8.14 1i7yB1 ALA 144 HA 0.03 0.03 0.47 -0.75 4.34 4.11 1i7yB1 ALA 144 HB3 0.05 -0.03 0.10 -0.04 1.41 1.49 1i7yB1 ASN 145 H 0.01 0.51 -0.07 -0.55 8.53 8.44 1i7yB1 ASN 145 HA 0.01 0.30 1.04 -0.75 4.76 5.36 1i7yB1 ASN 145 HB2 0.01 -0.07 0.09 -0.04 2.88 2.87 1i7yB1 ASN 145 HB3 0.02 -0.10 -0.05 -0.04 2.79 2.62 1i7yB1 ASN 145 HD21 0.00 -0.06 -0.04 -0.04 7.03 6.89 1i7yB1 ASN 145 HD22 0.02 -0.07 0.05 -0.04 7.74 7.69 1i7yB1 ASP 146 H 0.01 0.40 -0.50 -0.55 8.40 7.75 1i7yB1 ASP 146 HA 0.00 0.07 0.68 -0.75 4.63 4.62 1i7yB1 ASP 146 HB2 0.00 0.15 0.10 -0.04 2.71 2.91 1i7yB1 ASP 146 HB3 0.01 0.13 0.14 -0.04 2.70 2.94 1i7yB1 PRO 147 HA 0.01 0.11 0.31 -0.51 4.44 4.35 1i7yB1 PRO 147 HB2 0.00 -0.02 0.03 -0.04 2.28 2.26 1i7yB1 PRO 147 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 1i7yB1 PRO 147 HG2 0.00 -0.01 0.02 -0.04 2.03 2.00 1i7yB1 PRO 147 HG3 0.00 0.00 0.07 -0.04 2.03 2.07 1i7yB1 PRO 147 HD2 0.00 0.07 0.26 -0.04 3.68 3.97 1i7yB1 PRO 147 HD3 0.00 0.24 0.24 -0.04 3.65 4.09 1i7yB1 ASN 148 H 0.00 0.05 -0.44 -0.55 8.53 7.59 1i7yB1 ASN 148 HA 0.00 0.04 0.61 -0.75 4.76 4.65 1i7yB1 ASN 148 HB2 0.00 0.02 0.05 -0.04 2.88 2.91 1i7yB1 ASN 148 HB3 0.00 0.01 -0.04 -0.04 2.79 2.72 1i7yB1 ASN 148 HD21 0.00 -0.01 -0.00 -0.04 7.03 6.97 1i7yB1 ASN 148 HD22 0.00 0.00 0.01 -0.04 7.74 7.71 1i7yB1 GLY 149 H 0.00 0.08 0.17 -0.55 8.43 8.14 1i7yB1 GLY 149 HA2 0.00 -0.05 0.33 -0.51 4.01 3.78 1i7yB1 GLY 149 HA3 0.01 0.15 0.53 -0.51 4.01 4.18 1i7yB1 ILE 150 H 0.01 0.32 -0.16 -0.55 8.25 7.87 1i7yB1 ILE 150 HA 0.01 0.08 0.68 -0.75 4.18 4.19 1i7yB1 ILE 150 HB 0.01 -0.05 -0.00 -0.04 1.89 1.81 1i7yB1 ILE 150 HG12 0.01 0.04 -0.38 -0.04 1.49 1.12 1i7yB1 ILE 150 HG13 0.01 0.02 -0.37 -0.04 1.21 0.83 1i7yB1 ILE 150 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 1i7yB1 ILE 150 HD13 0.01 -0.00 -0.13 -0.04 0.88 0.72 1i7yB1 THR 151 H 0.01 0.08 0.11 -0.55 8.28 7.93 1i7yB1 THR 151 HA 0.01 0.04 0.41 -0.75 4.39 4.09 1i7yB1 THR 151 HB 0.01 -0.03 0.10 -0.04 4.32 4.35 1i7yB1 THR 151 HG23 0.01 0.05 -0.02 -0.04 1.22 1.21 1i7yB1 PRO 152 HA 0.01 0.11 0.53 -0.51 4.44 4.57 1i7yB1 PRO 152 HB2 0.01 -0.03 0.04 -0.04 2.28 2.25 1i7yB1 PRO 152 HB3 0.01 0.07 0.16 -0.04 2.02 2.21 1i7yB1 PRO 152 HG2 0.01 -0.01 0.10 -0.04 2.03 2.08 1i7yB1 PRO 152 HG3 0.00 0.01 0.10 -0.04 2.03 2.10 1i7yB1 PRO 152 HD2 0.01 0.01 0.26 -0.04 3.68 3.91 1i7yB1 PRO 152 HD3 0.01 0.20 0.25 -0.04 3.65 4.06 1i7yB1 GLY 153 H 0.01 0.29 0.24 -0.55 8.43 8.42 1i7yB1 GLY 153 HA2 0.01 -0.00 0.34 -0.51 4.01 3.85 1i7yB1 GLY 153 HA3 0.01 0.14 0.44 -0.51 4.01 4.09 1i7yB1 ASP 154 H 0.01 0.16 0.16 -0.55 8.40 8.18 1i7yB1 ASP 154 HA 0.01 0.15 0.87 -0.75 4.63 4.90 1i7yB1 ASP 154 HB2 0.01 0.06 0.10 -0.04 2.71 2.84 1i7yB1 ASP 154 HB3 0.01 0.04 0.19 -0.04 2.70 2.89 1i7yB1 CYS 155 H 0.01 0.22 0.23 -0.55 8.50 8.41 1i7yB1 CYS 155 HA 0.01 0.20 0.86 -0.75 4.58 4.90 1i7yB1 CYS 155 HB2 0.01 0.09 0.03 -0.04 2.97 3.06 1i7yB1 CYS 155 HB3 0.02 -0.07 0.12 -0.04 2.97 3.00 1i7yB1 SER 156 H 0.01 0.10 0.06 -0.55 8.46 8.08 1i7yB1 SER 156 HA 0.01 0.12 0.38 -0.75 4.49 4.24 1i7yB1 SER 156 HB2 0.00 0.07 0.03 -0.04 3.95 4.01 1i7yB1 SER 156 HB3 0.00 0.06 0.14 -0.04 3.93 4.09 1i7yB1 ALA 157 H 0.00 0.12 -0.22 -0.55 8.40 7.75 1i7yB1 ALA 157 HA -0.01 0.10 0.42 -0.75 4.34 4.10 1i7yB1 ALA 157 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1i7yB1 LEU 158 H 0.01 0.14 -0.20 -0.55 8.37 7.78 1i7yB1 LEU 158 HA 0.01 0.06 0.42 -0.75 4.35 4.09 1i7yB1 LEU 158 HB2 0.02 -0.04 0.12 -0.04 1.64 1.70 1i7yB1 LEU 158 HB3 0.03 0.11 0.03 -0.04 1.64 1.77 1i7yB1 LEU 158 HG 0.04 0.01 -0.00 -0.04 1.64 1.64 1i7yB1 LEU 158 HD13 0.04 0.00 -0.15 -0.04 0.93 0.79 1i7yB1 LEU 158 HD23 0.06 -0.00 0.05 -0.04 0.89 0.95 1i7yB1 MET 159 H 0.02 0.52 -0.12 -0.55 8.47 8.35 1i7yB1 MET 159 HA 0.04 0.04 0.39 -0.75 4.52 4.24 1i7yB1 MET 159 HB2 0.01 0.08 0.12 -0.04 2.15 2.32 1i7yB1 MET 159 HB3 0.02 -0.01 -0.02 -0.04 2.03 1.98 1i7yB1 MET 159 HG2 0.02 0.09 -0.06 -0.04 2.63 2.65 1i7yB1 MET 159 HG3 0.01 0.02 -0.04 -0.04 2.56 2.52 1i7yB1 MET 159 HE3 0.03 0.02 -0.15 -0.04 2.10 1.96 1i7yB1 SER 160 H -0.00 0.48 -0.17 -0.55 8.46 8.22 1i7yB1 SER 160 HA -0.01 0.04 0.47 -0.75 4.49 4.23 1i7yB1 SER 160 HB2 -0.03 -0.04 0.01 -0.04 3.95 3.86 1i7yB1 SER 160 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.96 1i7yB1 GLU 161 H -0.03 0.45 -0.23 -0.55 8.60 8.24 1i7yB1 GLU 161 HA -0.18 0.01 0.47 -0.75 4.29 3.82 1i7yB1 GLU 161 HB2 -0.06 0.02 0.12 -0.04 2.09 2.14 1i7yB1 GLU 161 HB3 -0.03 0.17 0.20 -0.04 1.99 2.29 1i7yB1 GLU 161 HG2 -0.35 -0.05 -0.19 -0.04 2.34 1.71 1i7yB1 GLU 161 HG3 -0.19 -0.05 0.01 -0.04 2.34 2.07 1i7yB1 ILE 162 H 0.00 0.69 -0.03 -0.55 8.25 8.37 1i7yB1 ILE 162 HA 0.15 -0.02 0.36 -0.75 4.18 3.92 1i7yB1 ILE 162 HB 0.11 0.12 0.15 -0.04 1.89 2.23 1i7yB1 ILE 162 HG12 0.15 -0.06 0.01 -0.04 1.49 1.55 1i7yB1 ILE 162 HG13 0.09 0.26 0.06 -0.04 1.21 1.57 1i7yB1 ILE 162 HG23 0.30 -0.01 -0.13 -0.04 0.93 1.04 1i7yB1 ILE 162 HD13 0.09 -0.02 -0.09 -0.04 0.88 0.82 1i7yB1 ALA 163 H 0.04 0.52 -0.31 -0.55 8.40 8.10 1i7yB1 ALA 163 HA 0.21 0.00 0.41 -0.75 4.34 4.21 1i7yB1 ALA 163 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 1i7yB1 GLY 164 H -0.11 0.40 -0.34 -0.55 8.43 7.84 1i7yB1 GLY 164 HA2 -0.04 -0.01 0.36 -0.51 4.01 3.80 1i7yB1 GLY 164 HA3 -0.20 0.07 0.33 -0.51 4.01 3.70 1i7yB1 TYR 165 H -0.38 0.43 -0.10 -0.55 8.29 7.69 1i7yB1 TYR 165 HA -0.03 -0.02 0.36 -0.75 4.56 4.12 1i7yB1 TYR 165 HB2 -0.21 0.14 0.07 -0.04 3.06 3.02 1i7yB1 TYR 165 HB3 -0.13 -0.05 0.05 -0.04 2.98 2.81 1i7yB1 TYR 165 HD2 -0.05 0.01 -0.03 -0.04 7.15 7.04 1i7yB1 TYR 165 HE2 -0.01 -0.07 -0.21 -0.04 6.85 6.51 1i7yB1 PHE 166 H 0.19 0.40 -0.30 -0.55 8.34 8.08 1i7yB1 PHE 166 HA 0.06 0.02 0.43 -0.75 4.62 4.38 1i7yB1 PHE 166 HB2 0.03 0.16 0.19 -0.04 3.15 3.48 1i7yB1 PHE 166 HB3 0.02 -0.02 -0.03 -0.04 3.06 2.99 1i7yB1 PHE 166 HD2 0.04 0.09 -0.02 -0.04 7.28 7.34 1i7yB1 PHE 166 HE2 0.02 -0.02 -0.10 -0.04 7.38 7.24 1i7yB1 PHE 166 HZ 0.01 0.00 -0.10 -0.04 7.32 7.20 1i7yB1 ASP 167 H 0.16 0.69 0.02 -0.55 8.40 8.72 1i7yB1 ASP 167 HA 0.08 -0.02 0.41 -0.75 4.63 4.35 1i7yB1 ASP 167 HB2 0.04 0.11 0.13 -0.04 2.71 2.95 1i7yB1 ASP 167 HB3 0.03 -0.06 0.02 -0.04 2.70 2.65 1i7yB1 ARG 168 H 0.08 0.60 -0.31 -0.55 8.46 8.27 1i7yB1 ARG 168 HA 0.04 -0.00 0.38 -0.75 4.34 4.00 1i7yB1 ARG 168 HB2 0.06 0.10 0.06 -0.04 1.90 2.08 1i7yB1 ARG 168 HB3 0.09 0.14 0.11 -0.04 1.80 2.10 1i7yB1 ARG 168 HG2 0.05 -0.01 -0.11 -0.04 1.67 1.56 1i7yB1 ARG 168 HG3 0.04 -0.02 0.01 -0.04 1.67 1.66 1i7yB1 ARG 168 HD2 0.09 -0.02 -0.05 -0.04 3.22 3.20 1i7yB1 ARG 168 HD3 0.12 -0.01 -0.03 -0.04 3.22 3.26 1i7yB1 ALA 169 H 0.08 0.49 -0.16 -0.55 8.40 8.27 1i7yB1 ALA 169 HA 0.05 0.03 0.50 -0.75 4.34 4.16 1i7yB1 ALA 169 HB3 0.06 0.02 0.08 -0.04 1.41 1.53 1i7yB1 ALA 170 H 0.09 0.59 -0.04 -0.55 8.40 8.50 1i7yB1 ALA 170 HA 0.06 -0.03 0.38 -0.75 4.34 3.99 1i7yB1 ALA 170 HB3 0.06 0.02 0.10 -0.04 1.41 1.54 1i7yB1 ALA 171 H 0.05 0.61 -0.24 -0.55 8.40 8.28 1i7yB1 ALA 171 HA 0.03 -0.01 0.45 -0.75 4.34 4.06 1i7yB1 ALA 171 HB3 0.03 0.01 0.08 -0.04 1.41 1.48 1i7yB1 ALA 172 H 0.04 0.37 -0.51 -0.55 8.40 7.75 1i7yB1 ALA 172 HA 0.03 0.07 0.54 -0.75 4.34 4.23 1i7yB1 ALA 172 HB3 0.03 0.03 0.16 -0.04 1.41 1.59 1i7yB1 VAL 173 H 0.05 0.18 -0.35 -0.55 8.24 7.57 1i7yB1 VAL 173 HA 0.10 0.12 0.95 -0.75 4.13 4.54 1i7yB1 VAL 173 HB 0.16 -0.09 0.02 -0.04 2.12 2.17 1i7yB1 VAL 173 HG13 0.21 -0.01 -0.22 -0.04 0.97 0.91 1i7yB1 VAL 173 HG23 0.06 0.03 -0.02 -0.04 0.95 0.99 1i7yB1 ALA 174 H 0.04 0.34 0.04 -0.55 8.40 8.28 1i7yB1 ALA 174 HA 0.01 -0.04 -0.04 -0.75 4.34 3.52 1i7yB1 ALA 174 HB3 0.02 0.03 0.08 -0.04 1.41 1.49