============================================================================= 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 3 1.000 8.864 -3.563 -12.428 -99.200 -91.000 TYR 17 0.840 1.985 -8.093 -4.890 -99.200 -91.000 PHE 37 1.000 -12.481 -6.894 9.573 -99.200 -91.000 PHE 38 1.000 -11.964 -15.837 8.537 -99.200 -91.000 PHE 50 1.000 6.373 -1.329 3.097 -99.200 -91.000 TYR 51 0.840 0.651 4.353 7.323 -99.200 -91.000 PHE 54 1.000 -5.052 3.704 3.801 -99.200 -91.000 PHE 67 1.000 7.290 11.933 2.468 -99.200 -91.000 TYR 69 0.840 8.347 5.740 3.238 -99.200 -91.000 PHE 71 1.000 19.583 5.301 3.681 -99.200 -91.000 TYR 73 0.840 10.653 7.349 12.249 -99.200 -91.000 HIS 83 0.900 1.339 8.618 -7.668 -99.200 -91.000 TYR 93 0.840 -8.304 5.893 -0.975 -99.200 -91.000 TRP 94 1.040 -4.552 1.890 -8.127 -99.200 -91.000 TRP6 94 1.020 -3.683 0.147 -9.444 -99.200 -91.000 PHE 96 1.000 1.090 2.400 -8.689 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfqA12 LEU 26 H -0.06 -0.08 0.11 -0.55 8.37 7.79 1xfqA12 LEU 26 HA -0.10 0.09 0.33 -0.75 4.35 3.92 1xfqA12 LEU 26 HB2 -0.11 -0.04 0.04 -0.04 1.64 1.49 1xfqA12 LEU 26 HB3 -0.18 -0.05 0.05 -0.04 1.64 1.42 1xfqA12 LEU 26 HG -0.19 -0.04 -0.07 -0.04 1.64 1.31 1xfqA12 LEU 26 HD13 -0.58 -0.01 -0.39 -0.04 0.93 -0.10 1xfqA12 LEU 26 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.65 1xfqA12 ALA 27 H -0.09 0.37 0.29 -0.55 8.40 8.41 1xfqA12 ALA 27 HA -0.06 0.20 0.99 -0.75 4.34 4.72 1xfqA12 ALA 27 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 1xfqA12 PHE 28 H 0.18 0.19 0.11 -0.55 8.34 8.26 1xfqA12 PHE 28 HA 0.06 0.13 0.60 -0.75 4.62 4.65 1xfqA12 PHE 28 HB2 0.01 -0.04 0.22 -0.04 3.15 3.30 1xfqA12 PHE 28 HB3 0.03 0.01 0.08 -0.04 3.06 3.14 1xfqA12 PHE 28 HD2 0.03 -0.01 0.05 -0.04 7.28 7.30 1xfqA12 PHE 28 HE2 0.01 0.05 0.01 -0.04 7.38 7.40 1xfqA12 PHE 28 HZ 0.00 0.00 -0.02 -0.04 7.32 7.27 1xfqA12 GLY 29 H 0.11 0.47 0.07 -0.55 8.43 8.54 1xfqA12 GLY 29 HA2 0.13 0.12 0.72 -0.51 4.01 4.47 1xfqA12 GLY 29 HA3 0.11 0.26 0.53 -0.51 4.01 4.41 1xfqA12 ALA 30 H 0.16 0.41 -0.43 -0.55 8.40 8.01 1xfqA12 ALA 30 HA 0.14 0.18 0.92 -0.75 4.34 4.83 1xfqA12 ALA 30 HB3 0.39 -0.00 0.03 -0.04 1.41 1.78 1xfqA12 ILE 31 H -0.04 0.74 0.37 -0.55 8.25 8.77 1xfqA12 ILE 31 HA 0.03 0.11 1.01 -0.75 4.18 4.58 1xfqA12 ILE 31 HB 0.44 -0.01 0.03 -0.04 1.89 2.31 1xfqA12 ILE 31 HG12 -0.03 0.02 -0.06 -0.04 1.49 1.38 1xfqA12 ILE 31 HG13 0.17 0.07 0.26 -0.04 1.21 1.67 1xfqA12 ILE 31 HG23 0.04 0.01 0.08 -0.04 0.93 1.02 1xfqA12 ILE 31 HD13 -0.08 -0.03 -0.04 -0.04 0.88 0.69 1xfqA12 GLN 32 H -0.24 0.91 0.50 -0.55 8.47 9.09 1xfqA12 GLN 32 HA -0.39 0.09 1.24 -0.75 4.36 4.55 1xfqA12 GLN 32 HB2 -1.94 0.01 0.08 -0.04 2.15 0.26 1xfqA12 GLN 32 HB3 -2.22 -0.01 -0.01 -0.04 2.02 -0.25 1xfqA12 GLN 32 HG2 -1.13 0.03 0.01 -0.04 2.40 1.26 1xfqA12 GLN 32 HG3 -0.55 -0.14 0.26 -0.04 2.39 1.91 1xfqA12 GLN 32 HE21 -0.33 0.03 -0.10 -0.04 6.97 6.54 1xfqA12 GLN 32 HE22 -0.25 0.02 -0.13 -0.04 7.69 7.29 1xfqA12 LEU 33 H -0.20 0.64 0.38 -0.55 8.37 8.64 1xfqA12 LEU 33 HA -0.12 -0.05 1.10 -0.75 4.35 4.52 1xfqA12 LEU 33 HB2 -0.01 0.14 -0.01 -0.04 1.64 1.73 1xfqA12 LEU 33 HB3 -0.06 -0.08 -0.12 -0.04 1.64 1.35 1xfqA12 LEU 33 HG 0.04 0.07 0.04 -0.04 1.64 1.75 1xfqA12 LEU 33 HD13 0.29 -0.05 -0.21 -0.04 0.93 0.91 1xfqA12 LEU 33 HD23 -0.05 -0.02 -0.15 -0.04 0.89 0.63 1xfqA12 ASP 34 H -0.03 0.76 0.39 -0.55 8.40 8.97 1xfqA12 ASP 34 HA -0.08 0.09 0.92 -0.75 4.63 4.81 1xfqA12 ASP 34 HB2 -0.04 0.11 0.25 -0.04 2.71 2.99 1xfqA12 ASP 34 HB3 -0.05 0.09 0.14 -0.04 2.70 2.83 1xfqA12 GLY 35 H -0.10 0.56 0.16 -0.55 8.43 8.51 1xfqA12 GLY 35 HA2 0.38 0.10 0.36 -0.51 4.01 4.34 1xfqA12 GLY 35 HA3 0.05 0.07 0.16 -0.51 4.01 3.77 1xfqA12 ASP 36 H 0.04 -0.10 -0.72 -0.55 8.40 7.08 1xfqA12 ASP 36 HA 0.01 0.18 0.58 -0.75 4.63 4.65 1xfqA12 ASP 36 HB2 -0.01 0.02 0.05 -0.04 2.71 2.73 1xfqA12 ASP 36 HB3 0.00 -0.10 0.03 -0.04 2.70 2.59 1xfqA12 GLY 37 H 0.07 -0.06 -0.02 -0.55 8.43 7.87 1xfqA12 GLY 37 HA2 0.07 0.05 0.19 -0.51 4.01 3.81 1xfqA12 GLY 37 HA3 0.01 0.22 0.84 -0.51 4.01 4.58 1xfqA12 ASN 38 H 0.03 -0.05 0.22 -0.55 8.53 8.19 1xfqA12 ASN 38 HA 0.01 0.16 0.83 -0.75 4.76 5.00 1xfqA12 ASN 38 HB2 0.01 -0.05 0.05 -0.04 2.88 2.85 1xfqA12 ASN 38 HB3 0.03 0.33 0.18 -0.04 2.79 3.29 1xfqA12 ASN 38 HD21 0.01 -0.09 -0.10 -0.04 7.03 6.81 1xfqA12 ASN 38 HD22 0.01 0.08 -0.20 -0.04 7.74 7.60 1xfqA12 ILE 39 H -0.02 0.34 0.29 -0.55 8.25 8.31 1xfqA12 ILE 39 HA -0.06 0.03 0.74 -0.75 4.18 4.13 1xfqA12 ILE 39 HB -0.05 -0.03 0.17 -0.04 1.89 1.94 1xfqA12 ILE 39 HG12 -0.04 -0.01 0.11 -0.04 1.49 1.50 1xfqA12 ILE 39 HG13 -0.07 -0.15 0.05 -0.04 1.21 1.00 1xfqA12 ILE 39 HG23 -0.07 0.02 -0.02 -0.04 0.93 0.83 1xfqA12 ILE 39 HD13 -0.06 0.03 -0.10 -0.04 0.88 0.71 1xfqA12 LEU 40 H -0.12 0.50 0.54 -0.55 8.37 8.74 1xfqA12 LEU 40 HA -0.06 0.21 0.98 -0.75 4.35 4.72 1xfqA12 LEU 40 HB2 -0.21 -0.02 0.01 -0.04 1.64 1.38 1xfqA12 LEU 40 HB3 -0.12 0.01 -0.02 -0.04 1.64 1.47 1xfqA12 LEU 40 HG -0.10 -0.14 -0.11 -0.04 1.64 1.25 1xfqA12 LEU 40 HD13 -0.13 -0.01 -0.15 -0.04 0.93 0.60 1xfqA12 LEU 40 HD23 -0.05 0.06 -0.06 -0.04 0.89 0.79 1xfqA12 GLN 41 H -0.19 0.44 0.38 -0.55 8.47 8.55 1xfqA12 GLN 41 HA -0.04 0.18 0.91 -0.75 4.36 4.66 1xfqA12 GLN 41 HB2 -0.14 0.03 -0.21 -0.04 2.15 1.80 1xfqA12 GLN 41 HB3 -0.29 -0.09 0.06 -0.04 2.02 1.67 1xfqA12 GLN 41 HG2 -0.03 0.04 0.08 -0.04 2.40 2.46 1xfqA12 GLN 41 HG3 -0.03 -0.00 -0.03 -0.04 2.39 2.28 1xfqA12 GLN 41 HE21 0.00 0.03 -0.05 -0.04 6.97 6.91 1xfqA12 GLN 41 HE22 0.01 -0.05 -0.27 -0.04 7.69 7.33 1xfqA12 TYR 42 H 0.06 0.22 0.26 -0.55 8.29 8.27 1xfqA12 TYR 42 HA -0.06 0.13 1.17 -0.75 4.56 5.05 1xfqA12 TYR 42 HB2 -0.06 0.12 -0.01 -0.04 3.06 3.07 1xfqA12 TYR 42 HB3 -0.04 -0.20 0.22 -0.04 2.98 2.92 1xfqA12 TYR 42 HD2 -0.03 -0.17 0.04 -0.04 7.15 6.96 1xfqA12 TYR 42 HE2 -0.01 -0.06 -0.02 -0.04 6.85 6.71 1xfqA12 ASN 43 H -0.41 0.53 0.39 -0.55 8.53 8.49 1xfqA12 ASN 43 HA -0.19 0.11 0.95 -0.75 4.76 4.87 1xfqA12 ASN 43 HB2 -0.07 0.10 0.20 -0.04 2.88 3.06 1xfqA12 ASN 43 HB3 -0.08 0.03 0.10 -0.04 2.79 2.80 1xfqA12 ASN 43 HD21 0.09 0.46 -0.03 -0.04 7.03 7.51 1xfqA12 ASN 43 HD22 0.27 -0.06 -0.16 -0.04 7.74 7.75 1xfqA12 ALA 44 H -0.19 0.13 0.23 -0.55 8.40 8.03 1xfqA12 ALA 44 HA -0.22 0.12 0.77 -0.75 4.34 4.26 1xfqA12 ALA 44 HB3 -0.07 0.01 0.07 -0.04 1.41 1.38 1xfqA12 ALA 45 H -0.03 0.13 0.19 -0.55 8.40 8.14 1xfqA12 ALA 45 HA -0.21 0.12 0.86 -0.75 4.34 4.35 1xfqA12 ALA 45 HB3 0.20 0.03 0.21 -0.04 1.41 1.81 1xfqA12 GLU 46 H -0.34 0.18 0.19 -0.55 8.60 8.09 1xfqA12 GLU 46 HA -0.05 0.18 0.74 -0.75 4.29 4.41 1xfqA12 GLU 46 HB2 -0.17 0.03 0.07 -0.04 2.09 1.97 1xfqA12 GLU 46 HB3 -0.07 -0.06 0.14 -0.04 1.99 1.95 1xfqA12 GLU 46 HG2 -0.07 0.03 -0.04 -0.04 2.34 2.22 1xfqA12 GLU 46 HG3 -0.14 0.03 -0.07 -0.04 2.34 2.12 1xfqA12 GLY 47 H -0.02 0.18 0.02 -0.55 8.43 8.06 1xfqA12 GLY 47 HA2 0.02 0.02 0.35 -0.51 4.01 3.89 1xfqA12 GLY 47 HA3 0.06 0.24 0.91 -0.51 4.01 4.71 1xfqA12 ASP 48 H 0.04 0.22 -0.15 -0.55 8.40 7.96 1xfqA12 ASP 48 HA 0.02 0.14 0.68 -0.75 4.63 4.73 1xfqA12 ASP 48 HB2 0.04 0.06 0.04 -0.04 2.71 2.81 1xfqA12 ASP 48 HB3 0.03 0.00 0.03 -0.04 2.70 2.72 1xfqA12 ILE 49 H 0.01 0.21 0.11 -0.55 8.25 8.03 1xfqA12 ILE 49 HA 0.00 0.16 0.57 -0.75 4.18 4.16 1xfqA12 ILE 49 HB 0.01 0.02 0.22 -0.04 1.89 2.09 1xfqA12 ILE 49 HG12 0.01 0.01 0.11 -0.04 1.49 1.58 1xfqA12 ILE 49 HG13 0.00 0.02 0.06 -0.04 1.21 1.25 1xfqA12 ILE 49 HG23 0.00 0.01 0.10 -0.04 0.93 1.00 1xfqA12 ILE 49 HD13 0.00 0.01 -0.20 -0.04 0.88 0.65 1xfqA12 THR 50 H 0.01 0.24 -0.77 -0.55 8.28 7.21 1xfqA12 THR 50 HA 0.01 0.18 0.47 -0.75 4.39 4.29 1xfqA12 THR 50 HB 0.01 0.01 0.23 -0.04 4.32 4.53 1xfqA12 THR 50 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.06 1xfqA12 GLY 51 H 0.01 0.21 -0.08 -0.55 8.43 8.02 1xfqA12 GLY 51 HA2 0.01 0.15 0.83 -0.51 4.01 4.49 1xfqA12 GLY 51 HA3 0.01 0.05 0.25 -0.51 4.01 3.81 1xfqA12 ARG 52 H 0.01 0.22 0.03 -0.55 8.46 8.17 1xfqA12 ARG 52 HA 0.00 0.16 0.95 -0.75 4.34 4.70 1xfqA12 ARG 52 HB2 0.01 -0.01 0.13 -0.04 1.90 1.99 1xfqA12 ARG 52 HB3 0.00 0.07 -0.00 -0.04 1.80 1.84 1xfqA12 ARG 52 HG2 0.00 -0.08 -0.24 -0.04 1.67 1.31 1xfqA12 ARG 52 HG3 0.00 0.02 -0.04 -0.04 1.67 1.61 1xfqA12 ARG 52 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 1xfqA12 ARG 52 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1xfqA12 ASP 53 H 0.01 0.17 0.01 -0.55 8.40 8.04 1xfqA12 ASP 53 HA 0.03 0.11 0.41 -0.75 4.63 4.43 1xfqA12 ASP 53 HB2 0.04 -0.12 0.07 -0.04 2.71 2.66 1xfqA12 ASP 53 HB3 0.02 0.04 0.07 -0.04 2.70 2.79 1xfqA12 PRO 54 HA 0.01 0.15 0.52 -0.51 4.44 4.62 1xfqA12 PRO 54 HB2 0.01 0.07 -0.03 -0.04 2.28 2.29 1xfqA12 PRO 54 HB3 0.01 0.06 0.09 -0.04 2.02 2.13 1xfqA12 PRO 54 HG2 0.02 -0.04 -0.07 -0.04 2.03 1.90 1xfqA12 PRO 54 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 1xfqA12 PRO 54 HD2 0.05 -0.03 0.21 -0.04 3.68 3.87 1xfqA12 PRO 54 HD3 0.03 0.28 0.25 -0.04 3.65 4.16 1xfqA12 LYS 55 H 0.06 -0.04 -0.33 -0.55 8.42 7.55 1xfqA12 LYS 55 HA 0.11 -0.11 0.27 -0.75 4.32 3.84 1xfqA12 LYS 55 HB2 0.02 0.28 -0.12 -0.04 1.87 2.01 1xfqA12 LYS 55 HB3 0.04 -0.02 -0.04 -0.04 1.79 1.73 1xfqA12 LYS 55 HG2 0.03 -0.06 -0.05 -0.04 1.46 1.35 1xfqA12 LYS 55 HG3 0.02 0.05 -0.27 -0.04 1.46 1.22 1xfqA12 LYS 55 HD2 0.01 0.06 -0.10 -0.04 1.69 1.63 1xfqA12 LYS 55 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.60 1xfqA12 LYS 55 HE2 0.00 0.01 -0.02 -0.04 2.99 2.93 1xfqA12 LYS 55 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.89 1xfqA12 GLN 56 H 0.14 0.04 0.02 -0.55 8.47 8.12 1xfqA12 GLN 56 HA -0.05 0.22 0.58 -0.75 4.36 4.36 1xfqA12 GLN 56 HB2 -0.19 0.04 0.05 -0.04 2.15 2.00 1xfqA12 GLN 56 HB3 -0.55 -0.08 0.06 -0.04 2.02 1.41 1xfqA12 GLN 56 HG2 -0.36 0.02 -0.06 -0.04 2.40 1.96 1xfqA12 GLN 56 HG3 -0.22 -0.14 -0.31 -0.04 2.39 1.68 1xfqA12 GLN 56 HE21 -0.14 -0.02 -0.02 -0.04 6.97 6.75 1xfqA12 GLN 56 HE22 -0.08 0.06 -0.01 -0.04 7.69 7.62 1xfqA12 VAL 57 H 0.25 0.04 -0.06 -0.55 8.24 7.92 1xfqA12 VAL 57 HA 0.17 -0.04 0.38 -0.75 4.13 3.89 1xfqA12 VAL 57 HB 0.02 0.20 0.03 -0.04 2.12 2.32 1xfqA12 VAL 57 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 1xfqA12 VAL 57 HG23 0.06 -0.01 -0.26 -0.04 0.95 0.70 1xfqA12 ILE 58 H -0.02 0.75 0.27 -0.55 8.25 8.70 1xfqA12 ILE 58 HA -0.04 0.02 0.69 -0.75 4.18 4.09 1xfqA12 ILE 58 HB -0.03 0.03 0.05 -0.04 1.89 1.91 1xfqA12 ILE 58 HG12 -0.02 -0.07 0.03 -0.04 1.49 1.39 1xfqA12 ILE 58 HG13 -0.03 0.05 0.10 -0.04 1.21 1.29 1xfqA12 ILE 58 HG23 -0.03 -0.00 -0.42 -0.04 0.93 0.44 1xfqA12 ILE 58 HD13 -0.02 0.01 -0.00 -0.04 0.88 0.82 1xfqA12 GLY 59 H -0.10 0.11 -0.25 -0.55 8.43 7.64 1xfqA12 GLY 59 HA2 -0.07 0.15 0.31 -0.51 4.01 3.90 1xfqA12 GLY 59 HA3 -0.10 -0.01 0.23 -0.51 4.01 3.62 1xfqA12 LYS 60 H -0.05 -0.01 -0.19 -0.55 8.42 7.62 1xfqA12 LYS 60 HA -0.00 0.21 0.87 -0.75 4.32 4.64 1xfqA12 LYS 60 HB2 -0.02 0.05 -0.01 -0.04 1.87 1.85 1xfqA12 LYS 60 HB3 -0.02 -0.25 0.20 -0.04 1.79 1.68 1xfqA12 LYS 60 HG2 -0.01 0.09 0.02 -0.04 1.46 1.52 1xfqA12 LYS 60 HG3 0.03 -0.08 0.00 -0.04 1.46 1.38 1xfqA12 LYS 60 HD2 0.06 -0.04 -0.04 -0.04 1.69 1.62 1xfqA12 LYS 60 HD3 0.02 0.00 0.00 -0.04 1.68 1.67 1xfqA12 LYS 60 HE2 0.13 -0.07 -0.04 -0.04 2.99 2.97 1xfqA12 LYS 60 HE3 0.05 0.05 0.02 -0.04 2.99 3.07 1xfqA12 ASN 61 H 0.03 0.29 0.09 -0.55 8.53 8.39 1xfqA12 ASN 61 HA 0.07 0.09 0.75 -0.75 4.76 4.91 1xfqA12 ASN 61 HB2 0.01 0.13 -0.15 -0.04 2.88 2.82 1xfqA12 ASN 61 HB3 0.01 -0.00 0.07 -0.04 2.79 2.83 1xfqA12 ASN 61 HD21 -0.00 -0.00 -0.07 -0.04 7.03 6.92 1xfqA12 ASN 61 HD22 0.05 0.00 -0.08 -0.04 7.74 7.67 1xfqA12 PHE 62 H 0.21 0.17 0.02 -0.55 8.34 8.19 1xfqA12 PHE 62 HA 0.05 -0.04 0.44 -0.75 4.62 4.31 1xfqA12 PHE 62 HB2 0.02 0.07 0.07 -0.04 3.15 3.27 1xfqA12 PHE 62 HB3 0.02 0.05 0.17 -0.04 3.06 3.26 1xfqA12 PHE 62 HD2 0.01 0.05 0.01 -0.04 7.28 7.29 1xfqA12 PHE 62 HE2 -0.01 0.04 -0.01 -0.04 7.38 7.35 1xfqA12 PHE 62 HZ -0.02 0.05 -0.00 -0.04 7.32 7.31 1xfqA12 PHE 63 H -0.06 0.17 0.38 -0.55 8.34 8.27 1xfqA12 PHE 63 HA -0.17 0.22 0.78 -0.75 4.62 4.70 1xfqA12 PHE 63 HB2 -0.08 0.08 0.02 -0.04 3.15 3.12 1xfqA12 PHE 63 HB3 -0.13 -0.04 0.08 -0.04 3.06 2.93 1xfqA12 PHE 63 HD2 -0.07 0.00 -0.02 -0.04 7.28 7.15 1xfqA12 PHE 63 HE2 -0.05 -0.00 0.00 -0.04 7.38 7.29 1xfqA12 PHE 63 HZ -0.04 -0.01 0.01 -0.04 7.32 7.24 1xfqA12 LYS 64 H -1.28 0.02 -0.23 -0.55 8.42 6.37 1xfqA12 LYS 64 HA -0.86 -0.01 0.31 -0.75 4.32 3.00 1xfqA12 LYS 64 HB2 -0.46 0.31 0.36 -0.04 1.87 2.04 1xfqA12 LYS 64 HB3 -0.27 -0.02 0.22 -0.04 1.79 1.67 1xfqA12 LYS 64 HG2 -0.32 -0.03 0.00 -0.04 1.46 1.08 1xfqA12 LYS 64 HG3 -0.48 -0.00 -0.28 -0.04 1.46 0.66 1xfqA12 LYS 64 HD2 -0.22 0.05 -0.03 -0.04 1.69 1.45 1xfqA12 LYS 64 HD3 -0.11 -0.01 0.01 -0.04 1.68 1.53 1xfqA12 LYS 64 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1xfqA12 LYS 64 HE3 0.09 -0.02 -0.02 -0.04 2.99 2.99 1xfqA12 ASP 65 H -0.27 -0.00 0.03 -0.55 8.40 7.61 1xfqA12 ASP 65 HA 0.03 0.17 0.11 -0.75 4.63 4.19 1xfqA12 ASP 65 HB2 0.01 -0.04 0.00 -0.04 2.71 2.64 1xfqA12 ASP 65 HB3 0.03 0.10 0.10 -0.04 2.70 2.88 1xfqA12 VAL 66 H -0.08 -0.06 -0.92 -0.55 8.24 6.63 1xfqA12 VAL 66 HA 0.00 -0.04 0.15 -0.75 4.13 3.49 1xfqA12 VAL 66 HB -0.01 -0.02 0.20 -0.04 2.12 2.25 1xfqA12 VAL 66 HG13 -0.04 0.06 -0.02 -0.04 0.97 0.93 1xfqA12 VAL 66 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.72 1xfqA12 ALA 67 H 0.02 -0.04 -0.53 -0.55 8.40 7.30 1xfqA12 ALA 67 HA 0.01 0.26 0.90 -0.75 4.34 4.76 1xfqA12 ALA 67 HB3 0.02 0.01 -0.01 -0.04 1.41 1.38 1xfqA12 PRO 68 HA 0.02 -0.02 0.18 -0.51 4.44 4.11 1xfqA12 PRO 68 HB2 0.01 -0.01 0.07 -0.04 2.28 2.31 1xfqA12 PRO 68 HB3 0.01 0.04 -0.02 -0.04 2.02 2.01 1xfqA12 PRO 68 HG2 0.01 0.03 0.05 -0.04 2.03 2.07 1xfqA12 PRO 68 HG3 0.01 0.04 0.02 -0.04 2.03 2.06 1xfqA12 PRO 68 HD2 0.01 0.09 0.15 -0.04 3.68 3.88 1xfqA12 PRO 68 HD3 0.01 0.36 0.02 -0.04 3.65 3.99 1xfqA12 CYS 69 H 0.02 0.12 0.08 -0.55 8.50 8.17 1xfqA12 CYS 69 HA 0.01 0.11 0.80 -0.75 4.58 4.75 1xfqA12 CYS 69 HB2 0.01 0.02 0.02 -0.04 2.97 2.98 1xfqA12 CYS 69 HB3 -0.01 -0.05 -0.12 -0.04 2.97 2.75 1xfqA12 THR 70 H 0.00 0.18 0.04 -0.55 8.28 7.95 1xfqA12 THR 70 HA -0.00 0.10 0.44 -0.75 4.39 4.18 1xfqA12 THR 70 HB 0.01 -0.12 0.12 -0.04 4.32 4.28 1xfqA12 THR 70 HG23 0.01 0.01 -0.01 -0.04 1.22 1.18 1xfqA12 ASP 71 H -0.03 0.05 -0.24 -0.55 8.40 7.63 1xfqA12 ASP 71 HA -0.05 0.18 0.29 -0.75 4.63 4.29 1xfqA12 ASP 71 HB2 -0.04 0.22 0.00 -0.04 2.71 2.86 1xfqA12 ASP 71 HB3 -0.11 -0.19 0.04 -0.04 2.70 2.39 1xfqA12 SER 72 H -0.24 0.14 0.14 -0.55 8.46 7.96 1xfqA12 SER 72 HA -0.23 0.34 0.86 -0.75 4.49 4.70 1xfqA12 SER 72 HB2 -1.37 -0.13 -0.00 -0.04 3.95 2.41 1xfqA12 SER 72 HB3 -0.58 0.13 -0.01 -0.04 3.93 3.43 1xfqA12 PRO 73 HA 0.05 0.07 0.32 -0.51 4.44 4.37 1xfqA12 PRO 73 HB2 0.08 0.06 0.15 -0.04 2.28 2.52 1xfqA12 PRO 73 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 1xfqA12 PRO 73 HG2 -0.04 0.03 0.02 -0.04 2.03 2.00 1xfqA12 PRO 73 HG3 -0.03 0.06 0.03 -0.04 2.03 2.05 1xfqA12 PRO 73 HD2 -0.13 0.16 0.05 -0.04 3.68 3.72 1xfqA12 PRO 73 HD3 -0.16 0.16 0.20 -0.04 3.65 3.80 1xfqA12 GLU 74 H 0.22 0.43 -0.61 -0.55 8.60 8.09 1xfqA12 GLU 74 HA 0.19 -0.03 0.28 -0.75 4.29 3.98 1xfqA12 GLU 74 HB2 -0.00 0.31 0.14 -0.04 2.09 2.50 1xfqA12 GLU 74 HB3 -0.36 -0.15 0.20 -0.04 1.99 1.63 1xfqA12 GLU 74 HG2 0.05 0.00 -0.22 -0.04 2.34 2.13 1xfqA12 GLU 74 HG3 -0.07 0.02 -0.03 -0.04 2.34 2.23 1xfqA12 PHE 75 H -0.27 0.12 0.12 -0.55 8.34 7.76 1xfqA12 PHE 75 HA 0.22 0.01 0.26 -0.75 4.62 4.35 1xfqA12 PHE 75 HB2 0.11 0.28 -0.18 -0.04 3.15 3.32 1xfqA12 PHE 75 HB3 0.14 -0.03 0.12 -0.04 3.06 3.25 1xfqA12 PHE 75 HD2 0.12 0.11 -0.13 -0.04 7.28 7.34 1xfqA12 PHE 75 HE2 0.06 0.01 -0.03 -0.04 7.38 7.39 1xfqA12 PHE 75 HZ 0.06 0.01 -0.02 -0.04 7.32 7.33 1xfqA12 TYR 76 H -0.17 -0.01 -0.36 -0.55 8.29 7.21 1xfqA12 TYR 76 HA 0.15 0.27 0.84 -0.75 4.56 5.07 1xfqA12 TYR 76 HB2 0.15 -0.08 -0.08 -0.04 3.06 3.01 1xfqA12 TYR 76 HB3 -0.07 0.19 -0.22 -0.04 2.98 2.83 1xfqA12 TYR 76 HD2 0.04 -0.19 -0.29 -0.04 7.15 6.67 1xfqA12 TYR 76 HE2 -0.01 0.04 -0.00 -0.04 6.85 6.83 1xfqA12 GLY 77 H 0.27 0.26 0.00 -0.55 8.43 8.41 1xfqA12 GLY 77 HA2 -0.03 0.20 0.87 -0.51 4.01 4.54 1xfqA12 GLY 77 HA3 0.13 0.10 0.27 -0.51 4.01 4.01 1xfqA12 LYS 78 H 0.03 0.28 -0.05 -0.55 8.42 8.13 1xfqA12 LYS 78 HA 0.10 0.05 0.25 -0.75 4.32 3.98 1xfqA12 LYS 78 HB2 -0.05 0.04 -0.21 -0.04 1.87 1.60 1xfqA12 LYS 78 HB3 -0.01 0.19 0.09 -0.04 1.79 2.02 1xfqA12 LYS 78 HG2 -0.04 0.11 -0.00 -0.04 1.46 1.49 1xfqA12 LYS 78 HG3 -0.01 -0.21 0.13 -0.04 1.46 1.32 1xfqA12 LYS 78 HD2 0.01 -0.07 0.03 -0.04 1.69 1.62 1xfqA12 LYS 78 HD3 -0.06 0.06 -0.00 -0.04 1.68 1.64 1xfqA12 LYS 78 HE2 -0.01 -0.06 -0.00 -0.04 2.99 2.88 1xfqA12 LYS 78 HE3 -0.02 0.05 -0.01 -0.04 2.99 2.97 1xfqA12 PHE 79 H 0.57 0.10 -0.37 -0.55 8.34 8.09 1xfqA12 PHE 79 HA -0.03 0.13 0.05 -0.75 4.62 4.02 1xfqA12 PHE 79 HB2 0.15 -0.06 -0.07 -0.04 3.15 3.13 1xfqA12 PHE 79 HB3 -0.22 0.01 -0.06 -0.04 3.06 2.75 1xfqA12 PHE 79 HD2 -0.07 -0.02 -0.18 -0.04 7.28 6.97 1xfqA12 PHE 79 HE2 0.02 0.08 -0.14 -0.04 7.38 7.30 1xfqA12 PHE 79 HZ 0.08 0.08 -0.14 -0.04 7.32 7.30 1xfqA12 LYS 80 H 0.10 0.03 -0.46 -0.55 8.42 7.53 1xfqA12 LYS 80 HA -0.06 0.15 0.21 -0.75 4.32 3.87 1xfqA12 LYS 80 HB2 0.02 -0.02 0.02 -0.04 1.87 1.84 1xfqA12 LYS 80 HB3 0.01 0.00 -0.01 -0.04 1.79 1.75 1xfqA12 LYS 80 HG2 -0.02 0.03 -0.08 -0.04 1.46 1.35 1xfqA12 LYS 80 HG3 -0.01 0.04 0.02 -0.04 1.46 1.47 1xfqA12 LYS 80 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 1xfqA12 LYS 80 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 1xfqA12 LYS 80 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1xfqA12 LYS 80 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 1xfqA12 GLU 81 H -0.03 0.16 -0.14 -0.55 8.60 8.04 1xfqA12 GLU 81 HA -0.06 0.14 0.58 -0.75 4.29 4.19 1xfqA12 GLU 81 HB2 -0.03 -0.01 0.05 -0.04 2.09 2.06 1xfqA12 GLU 81 HB3 -0.04 0.08 0.10 -0.04 1.99 2.09 1xfqA12 GLU 81 HG2 -0.04 0.02 -0.21 -0.04 2.34 2.06 1xfqA12 GLU 81 HG3 -0.03 0.02 0.02 -0.04 2.34 2.30 1xfqA12 GLY 82 H -0.15 0.47 -0.22 -0.55 8.43 7.98 1xfqA12 GLY 82 HA2 -0.16 0.07 0.21 -0.51 4.01 3.62 1xfqA12 GLY 82 HA3 -0.31 0.05 0.19 -0.51 4.01 3.43 1xfqA12 VAL 83 H -0.47 0.54 -0.21 -0.55 8.24 7.55 1xfqA12 VAL 83 HA -0.34 0.01 0.39 -0.75 4.13 3.43 1xfqA12 VAL 83 HB -0.27 0.07 0.14 -0.04 2.12 2.01 1xfqA12 VAL 83 HG13 -0.00 0.02 -0.06 -0.04 0.97 0.88 1xfqA12 VAL 83 HG23 -0.93 0.09 0.02 -0.04 0.95 0.09 1xfqA12 ALA 84 H -0.14 0.25 -0.25 -0.55 8.40 7.71 1xfqA12 ALA 84 HA -0.04 0.08 0.27 -0.75 4.34 3.89 1xfqA12 ALA 84 HB3 -0.05 0.00 0.11 -0.04 1.41 1.43 1xfqA12 SER 85 H -0.08 0.51 -0.29 -0.55 8.46 8.05 1xfqA12 SER 85 HA -0.02 0.05 0.53 -0.75 4.49 4.30 1xfqA12 SER 85 HB2 -0.04 0.06 0.06 -0.04 3.95 3.99 1xfqA12 SER 85 HB3 -0.05 -0.05 -0.05 -0.04 3.93 3.74 1xfqA12 GLY 86 H -0.03 0.20 -0.61 -0.55 8.43 7.44 1xfqA12 GLY 86 HA2 0.09 0.07 0.31 -0.51 4.01 3.96 1xfqA12 GLY 86 HA3 0.04 0.08 0.41 -0.51 4.01 4.04 1xfqA12 ASN 87 H 0.01 0.28 -0.20 -0.55 8.53 8.07 1xfqA12 ASN 87 HA 0.15 0.10 0.56 -0.75 4.76 4.81 1xfqA12 ASN 87 HB2 0.06 -0.06 0.13 -0.04 2.88 2.97 1xfqA12 ASN 87 HB3 0.06 0.17 -0.12 -0.04 2.79 2.85 1xfqA12 ASN 87 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.92 1xfqA12 ASN 87 HD22 0.03 0.01 -0.09 -0.04 7.74 7.64 1xfqA12 LEU 88 H 0.04 0.19 -0.02 -0.55 8.37 8.02 1xfqA12 LEU 88 HA -0.09 0.07 0.51 -0.75 4.35 4.08 1xfqA12 LEU 88 HB2 -1.00 0.06 -0.17 -0.04 1.64 0.49 1xfqA12 LEU 88 HB3 -0.42 -0.04 0.03 -0.04 1.64 1.17 1xfqA12 LEU 88 HG -0.26 -0.07 -0.02 -0.04 1.64 1.26 1xfqA12 LEU 88 HD13 -0.57 -0.03 -0.11 -0.04 0.93 0.18 1xfqA12 LEU 88 HD23 0.03 0.03 -0.19 -0.04 0.89 0.72 1xfqA12 ASN 89 H 0.05 0.46 0.23 -0.55 8.53 8.72 1xfqA12 ASN 89 HA 0.10 0.55 0.98 -0.75 4.76 5.64 1xfqA12 ASN 89 HB2 0.11 -0.18 0.03 -0.04 2.88 2.80 1xfqA12 ASN 89 HB3 0.09 0.08 0.12 -0.04 2.79 3.04 1xfqA12 ASN 89 HD21 0.09 0.02 0.02 -0.04 7.03 7.12 1xfqA12 ASN 89 HD22 0.12 -0.02 -0.03 -0.04 7.74 7.76 1xfqA12 THR 90 H 0.18 0.64 0.30 -0.55 8.28 8.85 1xfqA12 THR 90 HA 0.17 0.14 0.73 -0.75 4.39 4.68 1xfqA12 THR 90 HB 0.09 0.11 -0.30 -0.04 4.32 4.18 1xfqA12 THR 90 HG23 0.13 -0.03 -0.16 -0.04 1.22 1.12 1xfqA12 MET 91 H 0.16 0.23 0.17 -0.55 8.47 8.48 1xfqA12 MET 91 HA 0.26 0.37 0.96 -0.75 4.52 5.36 1xfqA12 MET 91 HB2 0.02 0.03 0.04 -0.04 2.15 2.20 1xfqA12 MET 91 HB3 -0.08 -0.01 0.09 -0.04 2.03 1.99 1xfqA12 MET 91 HG2 0.01 -0.05 0.10 -0.04 2.63 2.65 1xfqA12 MET 91 HG3 0.03 -0.01 0.12 -0.04 2.56 2.66 1xfqA12 MET 91 HE3 -0.04 0.00 0.01 -0.04 2.10 2.03 1xfqA12 PHE 92 H 0.27 0.45 0.21 -0.55 8.34 8.72 1xfqA12 PHE 92 HA 0.07 0.16 0.83 -0.75 4.62 4.93 1xfqA12 PHE 92 HB2 0.08 0.07 -0.21 -0.04 3.15 3.06 1xfqA12 PHE 92 HB3 0.14 -0.09 -0.02 -0.04 3.06 3.05 1xfqA12 PHE 92 HD2 0.11 -0.02 -0.08 -0.04 7.28 7.24 1xfqA12 PHE 92 HE2 0.04 -0.02 -0.06 -0.04 7.38 7.30 1xfqA12 PHE 92 HZ 0.03 0.00 -0.02 -0.04 7.32 7.29 1xfqA12 GLU 93 H -0.46 0.22 0.17 -0.55 8.60 7.98 1xfqA12 GLU 93 HA -0.19 0.13 1.20 -0.75 4.29 4.68 1xfqA12 GLU 93 HB2 -0.19 0.10 0.05 -0.04 2.09 2.01 1xfqA12 GLU 93 HB3 -0.14 -0.02 0.07 -0.04 1.99 1.86 1xfqA12 GLU 93 HG2 -0.22 -0.04 0.16 -0.04 2.34 2.20 1xfqA12 GLU 93 HG3 -0.25 -0.01 0.09 -0.04 2.34 2.13 1xfqA12 TYR 94 H -0.45 0.32 0.08 -0.55 8.29 7.69 1xfqA12 TYR 94 HA -0.24 0.21 0.98 -0.75 4.56 4.76 1xfqA12 TYR 94 HB2 0.01 0.01 0.01 -0.04 3.06 3.05 1xfqA12 TYR 94 HB3 0.17 0.03 -0.08 -0.04 2.98 3.06 1xfqA12 TYR 94 HD2 0.06 0.00 -0.08 -0.04 7.15 7.10 1xfqA12 TYR 94 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 1xfqA12 THR 95 H -0.08 0.23 0.00 -0.55 8.28 7.88 1xfqA12 THR 95 HA 0.02 0.11 0.87 -0.75 4.39 4.63 1xfqA12 THR 95 HB -0.08 -0.02 0.05 -0.04 4.32 4.23 1xfqA12 THR 95 HG23 -0.14 0.03 0.03 -0.04 1.22 1.09 1xfqA12 PHE 96 H 0.33 0.19 0.01 -0.55 8.34 8.32 1xfqA12 PHE 96 HA -0.04 -0.05 0.32 -0.75 4.62 4.10 1xfqA12 PHE 96 HB2 -0.05 0.11 -0.24 -0.04 3.15 2.93 1xfqA12 PHE 96 HB3 -0.04 0.07 0.11 -0.04 3.06 3.17 1xfqA12 PHE 96 HD2 -0.04 -0.08 -0.09 -0.04 7.28 7.03 1xfqA12 PHE 96 HE2 -0.03 -0.05 -0.05 -0.04 7.38 7.21 1xfqA12 PHE 96 HZ -0.02 -0.01 -0.00 -0.04 7.32 7.25 1xfqA12 ASP 97 H 0.04 -0.02 -0.02 -0.55 8.40 7.85 1xfqA12 ASP 97 HA -0.18 0.23 0.42 -0.75 4.63 4.34 1xfqA12 ASP 97 HB2 -0.12 -0.09 0.16 -0.04 2.71 2.63 1xfqA12 ASP 97 HB3 0.16 0.11 -0.05 -0.04 2.70 2.89 1xfqA12 TYR 98 H -0.17 0.08 0.11 -0.55 8.29 7.76 1xfqA12 TYR 98 HA 0.01 0.19 0.39 -0.75 4.56 4.40 1xfqA12 TYR 98 HB2 -0.01 -0.05 0.02 -0.04 3.06 2.98 1xfqA12 TYR 98 HB3 -0.00 0.04 0.09 -0.04 2.98 3.06 1xfqA12 TYR 98 HD2 -0.01 0.01 0.02 -0.04 7.15 7.12 1xfqA12 TYR 98 HE2 -0.01 0.01 -0.00 -0.04 6.85 6.80 1xfqA12 GLN 99 H 0.05 -0.09 -0.33 -0.55 8.47 7.56 1xfqA12 GLN 99 HA 0.03 0.06 0.59 -0.75 4.36 4.29 1xfqA12 GLN 99 HB2 0.00 -0.03 0.07 -0.04 2.15 2.15 1xfqA12 GLN 99 HB3 -0.00 -0.00 0.00 -0.04 2.02 1.97 1xfqA12 GLN 99 HG2 -0.01 -0.10 -0.16 -0.04 2.40 2.09 1xfqA12 GLN 99 HG3 0.01 -0.01 0.05 -0.04 2.39 2.40 1xfqA12 GLN 99 HE21 -0.00 0.56 0.14 -0.04 6.97 7.63 1xfqA12 GLN 99 HE22 0.06 -0.06 0.04 -0.04 7.69 7.69 1xfqA12 MET 100 H 0.01 0.12 0.14 -0.55 8.47 8.20 1xfqA12 MET 100 HA -0.01 0.14 0.25 -0.75 4.52 4.15 1xfqA12 MET 100 HB2 0.01 0.03 0.12 -0.04 2.15 2.27 1xfqA12 MET 100 HB3 -0.00 -0.04 0.05 -0.04 2.03 1.99 1xfqA12 MET 100 HG2 -0.02 0.00 -0.05 -0.04 2.63 2.52 1xfqA12 MET 100 HG3 -0.01 0.03 0.08 -0.04 2.56 2.63 1xfqA12 MET 100 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 1xfqA12 THR 101 H -0.02 -0.04 -0.39 -0.55 8.28 7.27 1xfqA12 THR 101 HA -0.08 0.25 0.82 -0.75 4.39 4.62 1xfqA12 THR 101 HB -0.02 -0.08 0.15 -0.04 4.32 4.33 1xfqA12 THR 101 HG23 -0.04 0.00 -0.14 -0.04 1.22 1.00 1xfqA12 PRO 102 HA -0.21 -0.03 0.33 -0.51 4.44 4.02 1xfqA12 PRO 102 HB2 -1.79 -0.03 0.14 -0.04 2.28 0.55 1xfqA12 PRO 102 HB3 -0.57 0.00 0.07 -0.04 2.02 1.48 1xfqA12 PRO 102 HG2 -0.48 -0.00 0.09 -0.04 2.03 1.60 1xfqA12 PRO 102 HG3 -0.24 0.16 -0.02 -0.04 2.03 1.89 1xfqA12 PRO 102 HD2 -0.27 0.02 0.14 -0.04 3.68 3.52 1xfqA12 PRO 102 HD3 -0.16 0.58 0.29 -0.04 3.65 4.31 1xfqA12 THR 103 H -0.08 0.22 0.33 -0.55 8.28 8.19 1xfqA12 THR 103 HA -0.04 0.21 0.95 -0.75 4.39 4.76 1xfqA12 THR 103 HB 0.00 -0.04 0.07 -0.04 4.32 4.31 1xfqA12 THR 103 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 1xfqA12 LYS 104 H 0.07 0.19 0.12 -0.55 8.42 8.25 1xfqA12 LYS 104 HA 0.03 0.08 0.89 -0.75 4.32 4.56 1xfqA12 LYS 104 HB2 0.12 0.05 0.11 -0.04 1.87 2.11 1xfqA12 LYS 104 HB3 0.02 -0.10 0.25 -0.04 1.79 1.92 1xfqA12 LYS 104 HG2 -0.06 0.03 -0.17 -0.04 1.46 1.22 1xfqA12 LYS 104 HG3 -0.06 -0.00 -0.01 -0.04 1.46 1.35 1xfqA12 LYS 104 HD2 -0.08 0.02 0.01 -0.04 1.69 1.60 1xfqA12 LYS 104 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 1xfqA12 LYS 104 HE2 -0.11 0.00 -0.03 -0.04 2.99 2.81 1xfqA12 LYS 104 HE3 -0.09 0.02 -0.02 -0.04 2.99 2.86 1xfqA12 VAL 105 H -0.20 0.34 0.15 -0.55 8.24 7.97 1xfqA12 VAL 105 HA -0.08 0.33 0.82 -0.75 4.13 4.45 1xfqA12 VAL 105 HB -0.12 -0.07 -0.06 -0.04 2.12 1.83 1xfqA12 VAL 105 HG13 0.02 -0.02 -0.30 -0.04 0.97 0.63 1xfqA12 VAL 105 HG23 -0.76 0.01 0.02 -0.04 0.95 0.18 1xfqA12 LYS 106 H -0.04 0.21 0.11 -0.55 8.42 8.15 1xfqA12 LYS 106 HA -0.07 0.09 0.84 -0.75 4.32 4.43 1xfqA12 LYS 106 HB2 -0.07 0.02 -0.21 -0.04 1.87 1.57 1xfqA12 LYS 106 HB3 -0.01 0.01 0.11 -0.04 1.79 1.86 1xfqA12 LYS 106 HG2 0.01 0.09 -0.27 -0.04 1.46 1.25 1xfqA12 LYS 106 HG3 -0.06 -0.08 -0.19 -0.04 1.46 1.10 1xfqA12 LYS 106 HD2 -0.05 -0.01 -0.09 -0.04 1.69 1.50 1xfqA12 LYS 106 HD3 -0.06 -0.01 -0.08 -0.04 1.68 1.49 1xfqA12 LYS 106 HE2 -0.05 -0.00 -0.07 -0.04 2.99 2.83 1xfqA12 LYS 106 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.83 1xfqA12 VAL 107 H 0.19 0.65 0.29 -0.55 8.24 8.82 1xfqA12 VAL 107 HA 0.26 0.41 0.86 -0.75 4.13 4.91 1xfqA12 VAL 107 HB 0.31 -0.00 0.03 -0.04 2.12 2.41 1xfqA12 VAL 107 HG13 0.38 -0.01 -0.14 -0.04 0.97 1.16 1xfqA12 VAL 107 HG23 0.37 0.01 0.09 -0.04 0.95 1.38 1xfqA12 HIS 108 H 0.38 0.58 0.33 -0.55 8.41 9.16 1xfqA12 HIS 108 HA 0.19 0.36 0.46 -0.75 4.63 4.89 1xfqA12 HIS 108 HB2 0.09 0.04 0.12 -0.04 3.26 3.47 1xfqA12 HIS 108 HB3 0.21 -0.07 0.23 -0.04 3.20 3.53 1xfqA12 HIS 108 HD2 -0.18 -0.03 -0.05 -0.04 6.97 6.66 1xfqA12 HIS 108 HE1 0.05 0.01 -0.19 -0.04 7.75 7.58 1xfqA12 MET 109 H 0.26 0.54 0.20 -0.55 8.47 8.92 1xfqA12 MET 109 HA 0.23 0.27 0.96 -0.75 4.52 5.22 1xfqA12 MET 109 HB2 0.19 -0.08 0.10 -0.04 2.15 2.31 1xfqA12 MET 109 HB3 0.23 0.11 0.08 -0.04 2.03 2.40 1xfqA12 MET 109 HG2 0.25 0.09 0.13 -0.04 2.63 3.05 1xfqA12 MET 109 HG3 0.26 -0.09 -0.03 -0.04 2.56 2.66 1xfqA12 MET 109 HE3 0.43 0.03 -0.07 -0.04 2.10 2.46 1xfqA12 LYS 110 H 0.27 0.20 0.26 -0.55 8.42 8.60 1xfqA12 LYS 110 HA 0.11 0.18 1.22 -0.75 4.32 5.08 1xfqA12 LYS 110 HB2 0.01 0.11 -0.02 -0.04 1.87 1.92 1xfqA12 LYS 110 HB3 -0.29 0.01 -0.25 -0.04 1.79 1.23 1xfqA12 LYS 110 HG2 0.14 -0.06 0.03 -0.04 1.46 1.52 1xfqA12 LYS 110 HG3 0.05 -0.05 -0.12 -0.04 1.46 1.30 1xfqA12 LYS 110 HD2 -0.16 0.06 -0.09 -0.04 1.69 1.47 1xfqA12 LYS 110 HD3 -0.19 0.02 -0.10 -0.04 1.68 1.37 1xfqA12 LYS 110 HE2 -0.57 -0.04 -0.04 -0.04 2.99 2.31 1xfqA12 LYS 110 HE3 -0.97 -0.05 -0.05 -0.04 2.99 1.88 1xfqA12 LYS 111 H 0.24 0.26 -0.00 -0.55 8.42 8.36 1xfqA12 LYS 111 HA 0.32 0.10 0.85 -0.75 4.32 4.84 1xfqA12 LYS 111 HB2 0.41 -0.15 0.03 -0.04 1.87 2.12 1xfqA12 LYS 111 HB3 0.17 -0.04 0.09 -0.04 1.79 1.97 1xfqA12 LYS 111 HG2 0.05 0.10 -0.15 -0.04 1.46 1.42 1xfqA12 LYS 111 HG3 -0.07 0.02 0.11 -0.04 1.46 1.48 1xfqA12 LYS 111 HD2 0.18 0.01 -0.07 -0.04 1.69 1.77 1xfqA12 LYS 111 HD3 0.10 -0.06 0.04 -0.04 1.68 1.72 1xfqA12 LYS 111 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 1xfqA12 LYS 111 HE3 -0.00 -0.05 -0.05 -0.04 2.99 2.85 1xfqA12 ALA 112 H 0.09 0.57 0.39 -0.55 8.40 8.90 1xfqA12 ALA 112 HA 0.48 0.01 0.29 -0.75 4.34 4.36 1xfqA12 ALA 112 HB3 0.16 -0.03 -0.03 -0.04 1.41 1.47 1xfqA12 LEU 113 H 0.23 0.11 0.16 -0.55 8.37 8.32 1xfqA12 LEU 113 HA 0.07 0.19 0.36 -0.75 4.35 4.21 1xfqA12 LEU 113 HB2 0.09 -0.04 0.04 -0.04 1.64 1.69 1xfqA12 LEU 113 HB3 0.05 0.04 0.11 -0.04 1.64 1.80 1xfqA12 LEU 113 HG 0.05 -0.06 0.08 -0.04 1.64 1.67 1xfqA12 LEU 113 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 1xfqA12 LEU 113 HD23 0.04 0.04 -0.01 -0.04 0.89 0.91 1xfqA12 SER 114 H 0.12 -0.07 -0.51 -0.55 8.46 7.45 1xfqA12 SER 114 HA 0.04 0.12 0.51 -0.75 4.49 4.41 1xfqA12 SER 114 HB2 0.01 0.02 -0.11 -0.04 3.95 3.83 1xfqA12 SER 114 HB3 0.05 0.01 -0.00 -0.04 3.93 3.94 1xfqA12 GLY 115 H 0.00 0.32 -0.30 -0.55 8.43 7.91 1xfqA12 GLY 115 HA2 -0.02 0.10 0.19 -0.51 4.01 3.77 1xfqA12 GLY 115 HA3 -0.03 0.10 0.79 -0.51 4.01 4.36 1xfqA12 ASP 116 H -0.06 0.18 0.05 -0.55 8.40 8.02 1xfqA12 ASP 116 HA -0.20 0.15 0.47 -0.75 4.63 4.29 1xfqA12 ASP 116 HB2 -0.05 0.06 0.14 -0.04 2.71 2.82 1xfqA12 ASP 116 HB3 -0.07 -0.03 0.24 -0.04 2.70 2.80 1xfqA12 SER 117 H -0.48 0.73 0.52 -0.55 8.46 8.68 1xfqA12 SER 117 HA -0.28 -0.25 0.67 -0.75 4.49 3.87 1xfqA12 SER 117 HB2 -0.18 0.15 0.02 -0.04 3.95 3.90 1xfqA12 SER 117 HB3 -0.14 0.03 0.07 -0.04 3.93 3.85 1xfqA12 TYR 118 H -0.02 0.71 0.30 -0.55 8.29 8.74 1xfqA12 TYR 118 HA 0.17 0.19 1.09 -0.75 4.56 5.25 1xfqA12 TYR 118 HB2 0.20 -0.03 -0.05 -0.04 3.06 3.14 1xfqA12 TYR 118 HB3 0.14 0.08 -0.09 -0.04 2.98 3.07 1xfqA12 TYR 118 HD2 0.05 0.07 -0.11 -0.04 7.15 7.12 1xfqA12 TYR 118 HE2 -0.07 0.02 -0.05 -0.04 6.85 6.71 1xfqA12 TRP 119 H 0.54 0.84 0.43 -0.55 7.97 9.23 1xfqA12 TRP 119 HA -0.06 -0.02 0.95 -0.75 4.62 4.74 1xfqA12 TRP 119 HB2 0.01 -0.04 0.22 -0.04 3.23 3.38 1xfqA12 TRP 119 HB3 -0.52 0.04 0.13 -0.04 3.23 2.84 1xfqA12 TRP 119 HD1 0.04 0.21 0.05 -0.04 7.22 7.48 1xfqA12 TRP 119 HE1 0.03 -0.14 0.01 -0.04 10.20 10.06 1xfqA12 TRP 119 HE3 -0.66 0.04 -0.16 -0.04 7.59 6.77 1xfqA12 TRP 119 HZ2 0.04 -0.01 -0.04 -0.04 7.44 7.40 1xfqA12 TRP 119 HZ3 0.01 0.02 -0.15 -0.04 7.13 6.97 1xfqA12 TRP 119 HH2 0.05 0.02 -0.07 -0.04 7.19 7.16 1xfqA12 VAL 120 H -0.04 0.71 0.47 -0.55 8.24 8.82 1xfqA12 VAL 120 HA 0.17 0.07 0.86 -0.75 4.13 4.47 1xfqA12 VAL 120 HB 0.03 0.04 0.31 -0.04 2.12 2.46 1xfqA12 VAL 120 HG13 0.16 -0.01 -0.07 -0.04 0.97 1.00 1xfqA12 VAL 120 HG23 0.12 -0.01 -0.23 -0.04 0.95 0.79 1xfqA12 PHE 121 H 0.29 0.51 0.15 -0.55 8.34 8.74 1xfqA12 PHE 121 HA 0.18 0.46 1.21 -0.75 4.62 5.71 1xfqA12 PHE 121 HB2 0.19 -0.04 0.34 -0.04 3.15 3.59 1xfqA12 PHE 121 HB3 0.13 -0.00 0.03 -0.04 3.06 3.18 1xfqA12 PHE 121 HD2 0.11 0.21 0.04 -0.04 7.28 7.60 1xfqA12 PHE 121 HE2 -0.10 -0.01 -0.05 -0.04 7.38 7.18 1xfqA12 PHE 121 HZ -0.73 -0.01 -0.05 -0.04 7.32 6.49 1xfqA12 VAL 122 H 0.18 0.75 0.27 -0.55 8.24 8.88 1xfqA12 VAL 122 HA 0.19 0.13 0.86 -0.75 4.13 4.55 1xfqA12 VAL 122 HB 0.15 -0.06 -0.01 -0.04 2.12 2.15 1xfqA12 VAL 122 HG13 0.29 -0.02 -0.10 -0.04 0.97 1.11 1xfqA12 VAL 122 HG23 -0.01 0.02 0.19 -0.04 0.95 1.10 1xfqA12 LYS 123 H 0.09 0.52 0.17 -0.55 8.42 8.66 1xfqA12 LYS 123 HA 0.02 0.24 0.98 -0.75 4.32 4.81 1xfqA12 LYS 123 HB2 0.02 0.06 0.20 -0.04 1.87 2.10 1xfqA12 LYS 123 HB3 -0.03 0.01 0.00 -0.04 1.79 1.73 1xfqA12 LYS 123 HG2 0.04 0.03 -0.10 -0.04 1.46 1.39 1xfqA12 LYS 123 HG3 0.13 0.00 -0.27 -0.04 1.46 1.29 1xfqA12 LYS 123 HD2 0.00 0.03 -0.05 -0.04 1.69 1.63 1xfqA12 LYS 123 HD3 -0.05 -0.01 -0.06 -0.04 1.68 1.53 1xfqA12 LYS 123 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 1xfqA12 LYS 123 HE3 -0.10 -0.00 -0.05 -0.04 2.99 2.80 1xfqA12 ARG 124 H -0.00 0.23 0.25 -0.55 8.46 8.38 1xfqA12 ARG 124 HA -0.03 0.49 1.14 -0.75 4.34 5.19 1xfqA12 ARG 124 HB2 0.00 -0.03 -0.05 -0.04 1.90 1.78 1xfqA12 ARG 124 HB3 0.02 -0.04 -0.08 -0.04 1.80 1.66 1xfqA12 ARG 124 HG2 0.02 0.02 -0.03 -0.04 1.67 1.64 1xfqA12 ARG 124 HG3 -0.00 -0.07 0.11 -0.04 1.67 1.67 1xfqA12 ARG 124 HD2 -0.01 -0.04 -0.59 -0.04 3.22 2.54 1xfqA12 ARG 124 HD3 0.01 -0.04 -0.12 -0.04 3.22 3.03 1xfqA12 VAL 125 H -0.02 0.44 0.18 -0.55 8.24 8.28 1xfqA12 VAL 125 HA -0.04 0.11 0.50 -0.75 4.13 3.94 1xfqA12 VAL 125 HB -0.03 0.04 0.06 -0.04 2.12 2.14 1xfqA12 VAL 125 HG13 -0.00 0.03 0.13 -0.04 0.97 1.08 1xfqA12 VAL 125 HG23 -0.02 0.00 0.05 -0.04 0.95 0.94