============================================================================= 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 10 1.000 29.681 -18.525 -79.955 -99.200 -91.000 PHE 20 1.000 24.914 -18.739 -68.321 -99.200 -91.000 PHE 24 1.000 14.019 -12.438 -63.279 -99.200 -91.000 TYR 32 0.840 22.471 -9.414 -69.342 -99.200 -91.000 TYR 34 0.840 29.639 -18.462 -71.094 -99.200 -91.000 HIS 38 0.900 31.290 -16.133 -74.594 -99.200 -91.000 TRP 45 1.040 26.965 -9.285 -75.135 -99.200 -91.000 TRP6 45 1.020 25.314 -8.943 -73.584 -99.200 -91.000 HIS 55 0.900 14.314 -20.241 -75.336 -99.200 -91.000 PHE 60 1.000 28.703 -14.225 -79.722 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xcqO1 GLU 20 HA 0.02 -0.04 0.28 -0.75 4.29 3.79 1xcqO1 GLU 20 HB2 0.01 -0.01 0.05 -0.04 2.09 2.10 1xcqO1 GLU 20 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 1xcqO1 GLU 20 HG2 0.01 0.01 -0.25 -0.04 2.34 2.07 1xcqO1 GLU 20 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 1xcqO1 VAL 21 H 0.03 0.24 0.25 -0.55 8.24 8.20 1xcqO1 VAL 21 HA 0.04 0.12 0.74 -0.75 4.13 4.27 1xcqO1 VAL 21 HB 0.05 -0.13 -0.41 -0.04 2.12 1.59 1xcqO1 VAL 21 HG13 0.07 -0.01 -0.27 -0.04 0.97 0.72 1xcqO1 VAL 21 HG23 0.08 0.02 -0.17 -0.04 0.95 0.84 1xcqO1 THR 22 H 0.05 0.21 0.09 -0.55 8.28 8.08 1xcqO1 THR 22 HA 0.05 0.25 0.62 -0.75 4.39 4.56 1xcqO1 THR 22 HB 0.02 -0.01 0.05 -0.04 4.32 4.34 1xcqO1 THR 22 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.02 1xcqO1 ILE 23 H 0.11 0.51 0.19 -0.55 8.25 8.51 1xcqO1 ILE 23 HA 0.08 0.26 0.74 -0.75 4.18 4.51 1xcqO1 ILE 23 HB 0.14 -0.07 0.16 -0.04 1.89 2.09 1xcqO1 ILE 23 HG12 0.05 0.11 -0.04 -0.04 1.49 1.58 1xcqO1 ILE 23 HG13 0.05 -0.08 -0.08 -0.04 1.21 1.06 1xcqO1 ILE 23 HG23 0.07 0.04 -0.29 -0.04 0.93 0.71 1xcqO1 ILE 23 HD13 -0.10 0.00 -0.19 -0.04 0.88 0.56 1xcqO1 LYS 24 H 0.07 0.33 0.29 -0.55 8.42 8.55 1xcqO1 LYS 24 HA 0.06 0.18 0.50 -0.75 4.32 4.31 1xcqO1 LYS 24 HB2 -0.04 -0.01 0.26 -0.04 1.87 2.05 1xcqO1 LYS 24 HB3 -0.05 -0.05 0.07 -0.04 1.79 1.72 1xcqO1 LYS 24 HG2 -0.01 0.04 -0.05 -0.04 1.46 1.39 1xcqO1 LYS 24 HG3 -0.02 0.05 -0.02 -0.04 1.46 1.44 1xcqO1 LYS 24 HD2 -0.10 -0.03 0.00 -0.04 1.69 1.53 1xcqO1 LYS 24 HD3 -0.10 -0.03 -0.02 -0.04 1.68 1.50 1xcqO1 LYS 24 HE2 -0.03 0.03 -0.06 -0.04 2.99 2.88 1xcqO1 LYS 24 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.88 1xcqO1 VAL 25 H 0.18 0.31 0.13 -0.55 8.24 8.30 1xcqO1 VAL 25 HA 0.19 -0.03 0.99 -0.75 4.13 4.52 1xcqO1 VAL 25 HB 0.19 -0.02 -0.09 -0.04 2.12 2.16 1xcqO1 VAL 25 HG13 0.47 -0.01 -0.04 -0.04 0.97 1.34 1xcqO1 VAL 25 HG23 0.10 0.16 -0.09 -0.04 0.95 1.08 1xcqO1 ASN 26 H 0.15 0.02 0.03 -0.55 8.53 8.19 1xcqO1 ASN 26 HA 0.10 0.23 0.74 -0.75 4.76 5.07 1xcqO1 ASN 26 HB2 0.08 -0.05 0.04 -0.04 2.88 2.91 1xcqO1 ASN 26 HB3 0.07 -0.02 -0.01 -0.04 2.79 2.79 1xcqO1 ASN 26 HD21 0.59 0.05 -0.05 -0.04 7.03 7.58 1xcqO1 ASN 26 HD22 0.24 -0.06 0.02 -0.04 7.74 7.90 1xcqO1 LEU 27 H 0.08 -0.10 0.16 -0.55 8.37 7.96 1xcqO1 LEU 27 HA -0.03 0.43 1.17 -0.75 4.35 5.17 1xcqO1 LEU 27 HB2 0.29 -0.07 0.02 -0.04 1.64 1.84 1xcqO1 LEU 27 HB3 0.04 0.07 -0.11 -0.04 1.64 1.60 1xcqO1 LEU 27 HG 0.20 0.07 -0.26 -0.04 1.64 1.61 1xcqO1 LEU 27 HD13 0.43 -0.01 -0.11 -0.04 0.93 1.20 1xcqO1 LEU 27 HD23 0.13 0.09 -0.10 -0.04 0.89 0.97 1xcqO1 ILE 28 H -0.21 0.44 0.15 -0.55 8.25 8.08 1xcqO1 ILE 28 HA 0.02 0.42 0.86 -0.75 4.18 4.72 1xcqO1 ILE 28 HB -0.12 -0.08 0.07 -0.04 1.89 1.72 1xcqO1 ILE 28 HG12 -0.01 -0.01 -0.12 -0.04 1.49 1.30 1xcqO1 ILE 28 HG13 -0.01 0.03 -0.16 -0.04 1.21 1.03 1xcqO1 ILE 28 HG23 -0.04 0.02 -0.16 -0.04 0.93 0.71 1xcqO1 ILE 28 HD13 0.01 -0.03 -0.49 -0.04 0.88 0.33 1xcqO1 PHE 29 H 0.12 1.12 0.36 -0.55 8.34 9.38 1xcqO1 PHE 29 HA -1.09 0.25 1.25 -0.75 4.62 4.27 1xcqO1 PHE 29 HB2 -0.13 0.19 0.06 -0.04 3.15 3.24 1xcqO1 PHE 29 HB3 -0.02 -0.20 0.16 -0.04 3.06 2.96 1xcqO1 PHE 29 HD2 -0.06 -0.01 -0.31 -0.04 7.28 6.85 1xcqO1 PHE 29 HE2 -0.03 -0.01 -0.22 -0.04 7.38 7.08 1xcqO1 PHE 29 HZ -0.09 -0.01 -0.15 -0.04 7.32 7.03 1xcqO1 ALA 30 H 0.35 0.21 0.15 -0.55 8.40 8.55 1xcqO1 ALA 30 HA 0.12 0.13 0.34 -0.75 4.34 4.18 1xcqO1 ALA 30 HB3 0.16 -0.01 0.06 -0.04 1.41 1.58 1xcqO1 ASP 31 H 0.13 0.06 -0.16 -0.55 8.40 7.88 1xcqO1 ASP 31 HA 0.04 0.17 0.71 -0.75 4.63 4.80 1xcqO1 ASP 31 HB2 0.01 -0.01 0.17 -0.04 2.71 2.84 1xcqO1 ASP 31 HB3 0.04 -0.01 0.08 -0.04 2.70 2.77 1xcqO1 GLY 32 H 0.04 0.52 -0.56 -0.55 8.43 7.89 1xcqO1 GLY 32 HA2 0.01 0.00 0.25 -0.51 4.01 3.77 1xcqO1 GLY 32 HA3 -0.00 0.01 0.77 -0.51 4.01 4.28 1xcqO1 LYS 33 H -0.02 0.08 0.12 -0.55 8.42 8.04 1xcqO1 LYS 33 HA -0.05 -0.09 0.46 -0.75 4.32 3.88 1xcqO1 LYS 33 HB2 -0.17 0.09 0.00 -0.04 1.87 1.75 1xcqO1 LYS 33 HB3 -0.09 0.01 -0.05 -0.04 1.79 1.62 1xcqO1 LYS 33 HG2 -0.06 -0.05 -0.91 -0.04 1.46 0.40 1xcqO1 LYS 33 HG3 -0.16 0.34 -0.35 -0.04 1.46 1.25 1xcqO1 LYS 33 HD2 -0.31 0.03 -0.10 -0.04 1.69 1.28 1xcqO1 LYS 33 HD3 -0.14 -0.01 -0.12 -0.04 1.68 1.37 1xcqO1 LYS 33 HE2 -0.11 -0.10 -0.06 -0.04 2.99 2.69 1xcqO1 LYS 33 HE3 -1.08 0.03 -0.08 -0.04 2.99 1.82 1xcqO1 ILE 34 H -0.03 -0.02 0.11 -0.55 8.25 7.76 1xcqO1 ILE 34 HA 0.04 0.67 1.14 -0.75 4.18 5.28 1xcqO1 ILE 34 HB 0.03 -0.13 0.02 -0.04 1.89 1.76 1xcqO1 ILE 34 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.43 1xcqO1 ILE 34 HG13 -0.00 0.01 -0.24 -0.04 1.21 0.94 1xcqO1 ILE 34 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1xcqO1 ILE 34 HD13 0.01 0.00 -0.03 -0.04 0.88 0.82 1xcqO1 GLN 35 H 0.06 -0.27 0.13 -0.55 8.47 7.85 1xcqO1 GLN 35 HA 0.02 0.04 0.59 -0.75 4.36 4.25 1xcqO1 GLN 35 HB2 0.18 -0.11 0.12 -0.04 2.15 2.30 1xcqO1 GLN 35 HB3 0.12 0.02 0.04 -0.04 2.02 2.16 1xcqO1 GLN 35 HG2 0.03 0.14 -1.86 -0.04 2.40 0.67 1xcqO1 GLN 35 HG3 0.30 -0.04 -0.25 -0.04 2.39 2.35 1xcqO1 GLN 35 HE21 -0.11 -0.04 -0.03 -0.04 6.97 6.74 1xcqO1 GLN 35 HE22 -0.13 -0.01 -0.08 -0.04 7.69 7.42 1xcqO1 THR 36 H 0.01 0.17 0.11 -0.55 8.28 8.02 1xcqO1 THR 36 HA 0.03 -0.03 0.43 -0.75 4.39 4.08 1xcqO1 THR 36 HB -0.01 -0.00 0.19 -0.04 4.32 4.46 1xcqO1 THR 36 HG23 -0.01 0.00 -0.10 -0.04 1.22 1.07 1xcqO1 ALA 37 H 0.06 0.32 0.41 -0.55 8.40 8.64 1xcqO1 ALA 37 HA -0.08 0.20 1.02 -0.75 4.34 4.72 1xcqO1 ALA 37 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 1xcqO1 GLU 38 H -0.34 0.28 0.22 -0.55 8.60 8.21 1xcqO1 GLU 38 HA 0.00 0.19 0.79 -0.75 4.29 4.52 1xcqO1 GLU 38 HB2 -0.13 -0.00 -0.06 -0.04 2.09 1.85 1xcqO1 GLU 38 HB3 -0.06 -0.03 -0.08 -0.04 1.99 1.78 1xcqO1 GLU 38 HG2 -0.02 -0.00 -0.13 -0.04 2.34 2.15 1xcqO1 GLU 38 HG3 -0.05 0.05 -0.57 -0.04 2.34 1.74 1xcqO1 PHE 39 H 0.13 0.24 0.14 -0.55 8.34 8.31 1xcqO1 PHE 39 HA -0.06 0.20 0.73 -0.75 4.62 4.73 1xcqO1 PHE 39 HB2 -0.03 -0.05 0.04 -0.04 3.15 3.06 1xcqO1 PHE 39 HB3 -0.05 -0.01 -0.08 -0.04 3.06 2.89 1xcqO1 PHE 39 HD2 -0.06 -0.03 -0.20 -0.04 7.28 6.95 1xcqO1 PHE 39 HE2 -0.14 0.03 -0.06 -0.04 7.38 7.18 1xcqO1 PHE 39 HZ -0.24 0.01 -0.01 -0.04 7.32 7.04 1xcqO1 LYS 40 H 0.05 0.28 0.09 -0.55 8.42 8.30 1xcqO1 LYS 40 HA 0.05 0.21 1.02 -0.75 4.32 4.84 1xcqO1 LYS 40 HB2 0.00 -0.03 0.08 -0.04 1.87 1.89 1xcqO1 LYS 40 HB3 0.02 0.04 0.03 -0.04 1.79 1.84 1xcqO1 LYS 40 HG2 0.01 0.17 0.07 -0.04 1.46 1.66 1xcqO1 LYS 40 HG3 -0.00 -0.16 -0.29 -0.04 1.46 0.96 1xcqO1 LYS 40 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 1xcqO1 LYS 40 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1xcqO1 LYS 40 HE2 -0.02 0.02 -0.07 -0.04 2.99 2.87 1xcqO1 LYS 40 HE3 -0.04 -0.06 -0.13 -0.04 2.99 2.72 1xcqO1 GLY 41 H 0.04 0.24 -0.01 -0.55 8.43 8.15 1xcqO1 GLY 41 HA2 0.02 0.09 0.37 -0.51 4.01 3.98 1xcqO1 GLY 41 HA3 0.03 0.00 0.27 -0.51 4.01 3.80 1xcqO1 THR 42 H 0.02 0.12 -0.07 -0.55 8.28 7.80 1xcqO1 THR 42 HA 0.06 0.48 1.09 -0.75 4.39 5.26 1xcqO1 THR 42 HB 0.03 -0.54 0.13 -0.04 4.32 3.89 1xcqO1 THR 42 HG23 0.06 0.02 0.08 -0.04 1.22 1.35 1xcqO1 PHE 43 H 0.19 0.31 0.13 -0.55 8.34 8.42 1xcqO1 PHE 43 HA -0.02 0.11 0.21 -0.75 4.62 4.18 1xcqO1 PHE 43 HB2 -0.00 0.08 0.10 -0.04 3.15 3.28 1xcqO1 PHE 43 HB3 -0.01 -0.05 0.07 -0.04 3.06 3.03 1xcqO1 PHE 43 HD2 -0.01 -0.03 -0.10 -0.04 7.28 7.10 1xcqO1 PHE 43 HE2 -0.00 0.09 0.06 -0.04 7.38 7.49 1xcqO1 PHE 43 HZ 0.00 0.02 0.05 -0.04 7.32 7.35 1xcqO1 GLU 44 H 0.11 -0.04 -0.59 -0.55 8.60 7.54 1xcqO1 GLU 44 HA -0.02 0.14 0.49 -0.75 4.29 4.15 1xcqO1 GLU 44 HB2 0.08 0.02 0.08 -0.04 2.09 2.23 1xcqO1 GLU 44 HB3 0.02 -0.09 0.08 -0.04 1.99 1.96 1xcqO1 GLU 44 HG2 -0.01 0.00 -0.11 -0.04 2.34 2.18 1xcqO1 GLU 44 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 1xcqO1 GLU 45 H 0.01 0.02 0.01 -0.55 8.60 8.09 1xcqO1 GLU 45 HA -0.04 0.08 0.26 -0.75 4.29 3.83 1xcqO1 GLU 45 HB2 0.00 -0.08 0.13 -0.04 2.09 2.10 1xcqO1 GLU 45 HB3 -0.01 0.07 0.21 -0.04 1.99 2.22 1xcqO1 GLU 45 HG2 -0.01 0.05 0.05 -0.04 2.34 2.39 1xcqO1 GLU 45 HG3 0.00 -0.09 0.11 -0.04 2.34 2.32 1xcqO1 ALA 46 H -0.08 0.43 -0.98 -0.55 8.40 7.21 1xcqO1 ALA 46 HA -0.06 0.10 0.70 -0.75 4.34 4.32 1xcqO1 ALA 46 HB3 -0.02 -0.00 -0.29 -0.04 1.41 1.06 1xcqO1 THR 47 H -0.27 0.52 0.05 -0.55 8.28 8.02 1xcqO1 THR 47 HA -0.36 0.08 0.40 -0.75 4.39 3.76 1xcqO1 THR 47 HB -0.60 -0.06 0.06 -0.04 4.32 3.69 1xcqO1 THR 47 HG23 -0.55 0.08 0.15 -0.04 1.22 0.86 1xcqO1 ALA 48 H -0.25 0.20 -0.35 -0.55 8.40 7.46 1xcqO1 ALA 48 HA -0.27 0.10 0.65 -0.75 4.34 4.07 1xcqO1 ALA 48 HB3 -0.11 0.03 0.01 -0.04 1.41 1.30 1xcqO1 GLU 49 H -0.13 0.15 -0.16 -0.55 8.60 7.92 1xcqO1 GLU 49 HA -0.01 0.01 0.18 -0.75 4.29 3.71 1xcqO1 GLU 49 HB2 -0.01 0.11 0.23 -0.04 2.09 2.39 1xcqO1 GLU 49 HB3 -0.06 0.07 0.02 -0.04 1.99 1.98 1xcqO1 GLU 49 HG2 0.32 0.02 -0.03 -0.04 2.34 2.61 1xcqO1 GLU 49 HG3 0.10 -0.01 0.06 -0.04 2.34 2.46 1xcqO1 ALA 50 H -0.40 0.44 -0.62 -0.55 8.40 7.27 1xcqO1 ALA 50 HA -1.28 0.06 0.53 -0.75 4.34 2.90 1xcqO1 ALA 50 HB3 -0.51 0.03 0.02 -0.04 1.41 0.91 1xcqO1 TYR 51 H 0.09 0.56 0.06 -0.55 8.29 8.46 1xcqO1 TYR 51 HA -0.61 -0.06 0.44 -0.75 4.56 3.58 1xcqO1 TYR 51 HB2 -0.04 0.00 0.24 -0.04 3.06 3.22 1xcqO1 TYR 51 HB3 0.14 -0.06 0.02 -0.04 2.98 3.04 1xcqO1 TYR 51 HD2 -0.03 -0.10 0.06 -0.04 7.15 7.04 1xcqO1 TYR 51 HE2 0.03 -0.03 -0.01 -0.04 6.85 6.80 1xcqO1 ARG 52 H 0.04 0.69 -0.24 -0.55 8.46 8.40 1xcqO1 ARG 52 HA 0.05 -0.08 0.30 -0.75 4.34 3.86 1xcqO1 ARG 52 HB2 0.02 0.11 -0.09 -0.04 1.90 1.91 1xcqO1 ARG 52 HB3 0.06 -0.00 -0.27 -0.04 1.80 1.56 1xcqO1 ARG 52 HG2 0.03 -0.03 -0.12 -0.04 1.67 1.50 1xcqO1 ARG 52 HG3 0.04 -0.02 -0.07 -0.04 1.67 1.57 1xcqO1 ARG 52 HD2 0.04 0.03 -0.05 -0.04 3.22 3.19 1xcqO1 ARG 52 HD3 -0.01 -0.14 -0.29 -0.04 3.22 2.74 1xcqO1 TYR 53 H 0.08 0.41 -0.29 -0.55 8.29 7.95 1xcqO1 TYR 53 HA 0.03 -0.04 0.41 -0.75 4.56 4.20 1xcqO1 TYR 53 HB2 0.31 0.09 0.22 -0.04 3.06 3.64 1xcqO1 TYR 53 HB3 0.05 0.07 0.17 -0.04 2.98 3.23 1xcqO1 TYR 53 HD2 0.30 -0.01 -0.03 -0.04 7.15 7.37 1xcqO1 TYR 53 HE2 0.20 -0.02 -0.04 -0.04 6.85 6.95 1xcqO1 ALA 54 H -0.28 0.45 -0.19 -0.55 8.40 7.83 1xcqO1 ALA 54 HA -0.80 0.01 0.19 -0.75 4.34 2.99 1xcqO1 ALA 54 HB3 -1.43 0.03 0.16 -0.04 1.41 0.13 1xcqO1 ALA 55 H -0.19 0.23 0.09 -0.55 8.40 7.99 1xcqO1 ALA 55 HA -0.05 -0.10 0.38 -0.75 4.34 3.82 1xcqO1 ALA 55 HB3 0.08 0.04 0.05 -0.04 1.41 1.55 1xcqO1 LEU 56 H -0.20 0.44 -0.66 -0.55 8.37 7.40 1xcqO1 LEU 56 HA -0.03 -0.12 0.35 -0.75 4.35 3.79 1xcqO1 LEU 56 HB2 -0.01 0.00 0.12 -0.04 1.64 1.71 1xcqO1 LEU 56 HB3 -0.32 0.50 0.08 -0.04 1.64 1.85 1xcqO1 LEU 56 HG 0.13 -0.04 0.00 -0.04 1.64 1.70 1xcqO1 LEU 56 HD13 0.06 -0.02 0.11 -0.04 0.93 1.05 1xcqO1 LEU 56 HD23 0.32 -0.04 0.01 -0.04 0.89 1.14 1xcqO1 HIS 57 H -0.44 0.46 -1.17 -0.55 8.41 6.72 1xcqO1 HIS 57 HA -0.06 0.22 1.06 -0.75 4.63 5.09 1xcqO1 HIS 57 HB2 -0.21 -1.03 0.19 -0.04 3.26 2.17 1xcqO1 HIS 57 HB3 0.01 -0.05 -0.06 -0.04 3.20 3.05 1xcqO1 HIS 57 HD2 -0.25 0.04 -0.49 -0.04 6.97 6.23 1xcqO1 HIS 57 HE1 -0.33 -0.11 -0.21 -0.04 7.75 7.06 1xcqO1 ALA 58 H -0.17 0.14 0.01 -0.55 8.40 7.83 1xcqO1 ALA 58 HA -0.47 0.29 0.45 -0.75 4.34 3.85 1xcqO1 ALA 58 HB3 -0.07 -0.01 0.04 -0.04 1.41 1.33 1xcqO1 LYS 59 H -0.06 0.23 0.26 -0.55 8.42 8.30 1xcqO1 LYS 59 HA -0.03 -0.12 0.39 -0.75 4.32 3.80 1xcqO1 LYS 59 HB2 -0.02 0.14 0.29 -0.04 1.87 2.25 1xcqO1 LYS 59 HB3 -0.01 0.01 0.19 -0.04 1.79 1.95 1xcqO1 LYS 59 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.41 1xcqO1 LYS 59 HG3 -0.03 -0.07 0.07 -0.04 1.46 1.39 1xcqO1 LYS 59 HD2 -0.01 0.02 0.04 -0.04 1.69 1.71 1xcqO1 LYS 59 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.62 1xcqO1 LYS 59 HE2 -0.02 -0.04 0.03 -0.04 2.99 2.92 1xcqO1 LYS 59 HE3 -0.01 0.08 0.05 -0.04 2.99 3.07 1xcqO1 VAL 60 H -0.02 0.05 0.87 -0.55 8.24 8.60 1xcqO1 VAL 60 HA 0.03 -0.01 0.34 -0.75 4.13 3.74 1xcqO1 VAL 60 HB 0.04 0.28 0.15 -0.04 2.12 2.56 1xcqO1 VAL 60 HG13 0.09 -0.01 -0.87 -0.04 0.97 0.14 1xcqO1 VAL 60 HG23 0.07 -0.03 0.01 -0.04 0.95 0.96 1xcqO1 ASN 61 H -0.03 1.31 0.49 -0.55 8.53 9.75 1xcqO1 ASN 61 HA 0.16 0.13 0.75 -0.75 4.76 5.04 1xcqO1 ASN 61 HB2 0.38 0.08 -0.29 -0.04 2.88 3.01 1xcqO1 ASN 61 HB3 0.51 0.01 -0.03 -0.04 2.79 3.25 1xcqO1 ASN 61 HD21 0.30 -0.09 0.06 -0.04 7.03 7.26 1xcqO1 ASN 61 HD22 0.34 0.11 0.02 -0.04 7.74 8.17 1xcqO1 GLY 62 H -0.08 0.19 0.27 -0.55 8.43 8.26 1xcqO1 GLY 62 HA2 -0.06 -0.01 0.39 -0.51 4.01 3.83 1xcqO1 GLY 62 HA3 -0.04 0.02 0.97 -0.51 4.01 4.44 1xcqO1 GLU 63 H -0.08 0.09 0.17 -0.55 8.60 8.24 1xcqO1 GLU 63 HA -0.12 0.22 1.12 -0.75 4.29 4.76 1xcqO1 GLU 63 HB2 -0.09 -0.06 0.19 -0.04 2.09 2.08 1xcqO1 GLU 63 HB3 -0.16 0.18 0.01 -0.04 1.99 1.98 1xcqO1 GLU 63 HG2 -0.14 0.03 0.08 -0.04 2.34 2.28 1xcqO1 GLU 63 HG3 -0.09 -0.05 0.02 -0.04 2.34 2.17 1xcqO1 TRP 64 H 0.05 0.08 0.19 -0.55 7.97 7.74 1xcqO1 TRP 64 HA 0.01 0.30 0.58 -0.75 4.62 4.76 1xcqO1 TRP 64 HB2 -0.04 -0.05 -0.15 -0.04 3.23 2.94 1xcqO1 TRP 64 HB3 -0.08 0.05 -0.06 -0.04 3.23 3.10 1xcqO1 TRP 64 HD1 -0.32 -0.03 0.10 -0.04 7.22 6.94 1xcqO1 TRP 64 HE1 -0.19 -0.01 0.07 -0.04 10.20 10.03 1xcqO1 TRP 64 HE3 -0.19 -0.18 -0.01 -0.04 7.59 7.17 1xcqO1 TRP 64 HZ2 -0.19 0.03 0.04 -0.04 7.44 7.27 1xcqO1 TRP 64 HZ3 -0.69 0.02 0.01 -0.04 7.13 6.43 1xcqO1 TRP 64 HH2 -0.99 0.01 0.03 -0.04 7.19 6.21 1xcqO1 THR 65 H 0.33 1.20 0.24 -0.55 8.28 9.50 1xcqO1 THR 65 HA 0.02 0.11 0.72 -0.75 4.39 4.49 1xcqO1 THR 65 HB 0.10 -0.05 0.12 -0.04 4.32 4.44 1xcqO1 THR 65 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 1xcqO1 ALA 66 H 0.43 0.09 -0.03 -0.55 8.40 8.35 1xcqO1 ALA 66 HA 0.17 0.13 0.62 -0.75 4.34 4.50 1xcqO1 ALA 66 HB3 0.41 0.00 0.05 -0.04 1.41 1.84 1xcqO1 ASP 67 H 0.07 0.45 0.08 -0.55 8.40 8.45 1xcqO1 ASP 67 HA 0.05 0.02 0.47 -0.75 4.63 4.42 1xcqO1 ASP 67 HB2 0.02 -0.07 0.01 -0.04 2.71 2.62 1xcqO1 ASP 67 HB3 0.03 0.10 -0.04 -0.04 2.70 2.75 1xcqO1 LEU 68 H 0.06 0.17 0.10 -0.55 8.37 8.15 1xcqO1 LEU 68 HA 0.02 0.24 1.47 -0.75 4.35 5.33 1xcqO1 LEU 68 HB2 0.06 0.19 -0.06 -0.04 1.64 1.79 1xcqO1 LEU 68 HB3 0.07 -0.05 -0.09 -0.04 1.64 1.53 1xcqO1 LEU 68 HG 0.06 -0.04 -0.19 -0.04 1.64 1.43 1xcqO1 LEU 68 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 1xcqO1 LEU 68 HD23 0.11 -0.02 0.04 -0.04 0.89 0.98 1xcqO1 GLU 69 H 0.02 0.58 0.33 -0.55 8.60 8.98 1xcqO1 GLU 69 HA 0.04 0.19 0.83 -0.75 4.29 4.60 1xcqO1 GLU 69 HB2 0.03 -0.36 0.32 -0.04 2.09 2.04 1xcqO1 GLU 69 HB3 0.01 0.10 0.09 -0.04 1.99 2.14 1xcqO1 GLU 69 HG2 -0.06 0.09 0.11 -0.04 2.34 2.44 1xcqO1 GLU 69 HG3 0.03 -0.05 0.05 -0.04 2.34 2.33 1xcqO1 ASP 70 H 0.06 0.22 0.19 -0.55 8.40 8.32 1xcqO1 ASP 70 HA 0.07 0.12 0.43 -0.75 4.63 4.50 1xcqO1 ASP 70 HB2 0.13 -0.32 0.01 -0.04 2.71 2.49 1xcqO1 ASP 70 HB3 0.10 0.12 0.28 -0.04 2.70 3.15 1xcqO1 GLY 71 H 0.07 0.09 -0.18 -0.55 8.43 7.86 1xcqO1 GLY 71 HA2 0.08 0.04 0.29 -0.51 4.01 3.91 1xcqO1 GLY 71 HA3 0.07 0.09 0.35 -0.51 4.01 4.02 1xcqO1 GLY 72 H 0.12 0.41 -0.47 -0.55 8.43 7.95 1xcqO1 GLY 72 HA2 0.08 0.01 0.08 -0.51 4.01 3.67 1xcqO1 GLY 72 HA3 0.20 0.10 0.69 -0.51 4.01 4.49 1xcqO1 ASN 73 H 0.13 0.32 -0.17 -0.55 8.53 8.27 1xcqO1 ASN 73 HA 0.11 0.17 0.92 -0.75 4.76 5.22 1xcqO1 ASN 73 HB2 0.11 0.01 0.09 -0.04 2.88 3.05 1xcqO1 ASN 73 HB3 0.10 0.03 0.27 -0.04 2.79 3.16 1xcqO1 ASN 73 HD21 0.04 0.02 0.07 -0.04 7.03 7.12 1xcqO1 ASN 73 HD22 0.07 -0.01 0.06 -0.04 7.74 7.81 1xcqO1 HIS 74 H 0.18 0.06 -0.04 -0.55 8.41 8.06 1xcqO1 HIS 74 HA 0.05 0.38 0.89 -0.75 4.63 5.20 1xcqO1 HIS 74 HB2 0.04 0.01 -0.02 -0.04 3.26 3.25 1xcqO1 HIS 74 HB3 0.04 -0.13 0.08 -0.04 3.20 3.15 1xcqO1 HIS 74 HD2 0.04 0.20 0.14 -0.04 6.97 7.31 1xcqO1 HIS 74 HE1 0.02 0.01 0.00 -0.04 7.75 7.74 1xcqO1 MET 75 H 0.20 0.42 0.04 -0.55 8.47 8.59 1xcqO1 MET 75 HA 0.01 0.16 0.91 -0.75 4.52 4.84 1xcqO1 MET 75 HB2 0.06 0.04 -0.49 -0.04 2.15 1.72 1xcqO1 MET 75 HB3 0.08 0.04 -0.15 -0.04 2.03 1.95 1xcqO1 MET 75 HG2 0.06 0.06 -0.32 -0.04 2.63 2.38 1xcqO1 MET 75 HG3 0.09 -0.06 -0.26 -0.04 2.56 2.28 1xcqO1 MET 75 HE3 0.13 0.01 -0.10 -0.04 2.10 2.10 1xcqO1 ASN 76 H -0.11 0.14 0.11 -0.55 8.53 8.12 1xcqO1 ASN 76 HA 0.03 -0.09 0.47 -0.75 4.76 4.42 1xcqO1 ASN 76 HB2 -0.06 0.06 0.17 -0.04 2.88 3.01 1xcqO1 ASN 76 HB3 -0.01 0.03 0.01 -0.04 2.79 2.78 1xcqO1 ASN 76 HD21 0.00 -0.00 0.00 -0.04 7.03 6.99 1xcqO1 ASN 76 HD22 -0.06 0.04 0.01 -0.04 7.74 7.69 1xcqO1 ILE 77 H 0.04 0.45 0.31 -0.55 8.25 8.50 1xcqO1 ILE 77 HA 0.08 0.14 1.11 -0.75 4.18 4.75 1xcqO1 ILE 77 HB 0.03 0.14 0.24 -0.04 1.89 2.26 1xcqO1 ILE 77 HG12 0.02 -0.12 -0.10 -0.04 1.49 1.25 1xcqO1 ILE 77 HG13 0.03 0.35 0.08 -0.04 1.21 1.63 1xcqO1 ILE 77 HG23 0.00 -0.03 -0.18 -0.04 0.93 0.68 1xcqO1 ILE 77 HD13 -0.16 -0.03 -0.06 -0.04 0.88 0.58 1xcqO1 LYS 78 H 0.14 0.29 -0.02 -0.55 8.42 8.27 1xcqO1 LYS 78 HA -0.13 0.28 0.87 -0.75 4.32 4.59 1xcqO1 LYS 78 HB2 0.04 0.07 0.09 -0.04 1.87 2.03 1xcqO1 LYS 78 HB3 0.01 -0.07 -0.05 -0.04 1.79 1.64 1xcqO1 LYS 78 HG2 0.08 0.12 0.06 -0.04 1.46 1.68 1xcqO1 LYS 78 HG3 0.12 -0.03 -0.20 -0.04 1.46 1.31 1xcqO1 LYS 78 HD2 0.05 0.08 -0.02 -0.04 1.69 1.76 1xcqO1 LYS 78 HD3 0.03 -0.06 -0.03 -0.04 1.68 1.58 1xcqO1 LYS 78 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1xcqO1 LYS 78 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.92 1xcqO1 PHE 79 H 0.08 0.23 0.05 -0.55 8.34 8.15 1xcqO1 PHE 79 HA 0.04 0.26 0.62 -0.75 4.62 4.78 1xcqO1 PHE 79 HB2 0.00 -0.01 -0.13 -0.04 3.15 2.97 1xcqO1 PHE 79 HB3 0.00 -0.21 0.05 -0.04 3.06 2.87 1xcqO1 PHE 79 HD2 -0.04 -0.02 -0.85 -0.04 7.28 6.33 1xcqO1 PHE 79 HE2 -0.45 -0.03 -0.16 -0.04 7.38 6.70 1xcqO1 PHE 79 HZ -0.40 0.01 -0.12 -0.04 7.32 6.77 1xcqO1 ALA 80 H 0.18 -0.06 0.15 -0.55 8.40 8.13 1xcqO1 ALA 80 HA 0.09 0.20 0.80 -0.75 4.34 4.68 1xcqO1 ALA 80 HB3 0.04 -0.02 0.06 -0.04 1.41 1.45 1xcqO1 GLY 81 H 0.07 -0.11 0.19 -0.55 8.43 8.03 1xcqO1 GLY 81 HA2 0.12 0.23 0.08 -0.51 4.01 3.93 1xcqO1 GLY 81 HA3 0.08 0.23 0.52 -0.51 4.01 4.34