============================================================================= 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 27.898 39.192 20.775 -99.200 -91.000 PHE 20 1.000 22.865 40.015 8.757 -99.200 -91.000 PHE 24 1.000 13.327 34.397 4.289 -99.200 -91.000 TYR 32 0.840 21.092 30.643 9.898 -99.200 -91.000 TYR 34 0.840 27.941 39.273 11.898 -99.200 -91.000 HIS 38 0.900 29.381 38.975 16.176 -99.200 -91.000 TRP 45 1.040 24.770 30.116 15.087 -99.200 -91.000 TRP6 45 1.020 22.790 29.768 14.138 -99.200 -91.000 HIS 55 0.900 13.261 42.301 14.632 -99.200 -91.000 PHE 60 1.000 26.262 35.240 19.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xcqM1 GLU 20 HA 0.03 -0.19 0.04 -0.75 4.29 3.41 1xcqM1 GLU 20 HB2 0.02 -0.05 0.04 -0.04 2.09 2.06 1xcqM1 GLU 20 HB3 0.02 0.01 0.04 -0.04 1.99 2.01 1xcqM1 GLU 20 HG2 0.02 0.08 0.13 -0.04 2.34 2.53 1xcqM1 GLU 20 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 1xcqM1 VAL 21 H 0.07 0.23 -0.10 -0.55 8.24 7.89 1xcqM1 VAL 21 HA 0.05 0.13 0.81 -0.75 4.13 4.37 1xcqM1 VAL 21 HB 0.19 0.01 -0.01 -0.04 2.12 2.26 1xcqM1 VAL 21 HG13 0.10 -0.04 0.07 -0.04 0.97 1.06 1xcqM1 VAL 21 HG23 0.06 -0.01 -0.03 -0.04 0.95 0.93 1xcqM1 THR 22 H 0.08 0.20 0.16 -0.55 8.28 8.16 1xcqM1 THR 22 HA 0.05 0.50 0.93 -0.75 4.39 5.12 1xcqM1 THR 22 HB 0.05 -0.08 0.17 -0.04 4.32 4.42 1xcqM1 THR 22 HG23 0.02 0.02 -0.08 -0.04 1.22 1.13 1xcqM1 ILE 23 H 0.06 0.31 0.08 -0.55 8.25 8.16 1xcqM1 ILE 23 HA 0.07 0.31 0.93 -0.75 4.18 4.73 1xcqM1 ILE 23 HB -0.02 -0.09 0.07 -0.04 1.89 1.81 1xcqM1 ILE 23 HG12 -0.35 -0.13 -0.07 -0.04 1.49 0.89 1xcqM1 ILE 23 HG13 -0.09 0.31 0.05 -0.04 1.21 1.44 1xcqM1 ILE 23 HG23 -0.03 -0.02 -0.18 -0.04 0.93 0.65 1xcqM1 ILE 23 HD13 0.18 0.03 -0.34 -0.04 0.88 0.71 1xcqM1 LYS 24 H 0.08 0.36 0.24 -0.55 8.42 8.54 1xcqM1 LYS 24 HA 0.02 0.04 1.46 -0.75 4.32 5.09 1xcqM1 LYS 24 HB2 0.03 -0.05 0.15 -0.04 1.87 1.96 1xcqM1 LYS 24 HB3 -0.02 -0.08 0.34 -0.04 1.79 1.99 1xcqM1 LYS 24 HG2 -0.32 0.02 0.02 -0.04 1.46 1.14 1xcqM1 LYS 24 HG3 -0.10 0.28 0.11 -0.04 1.46 1.71 1xcqM1 LYS 24 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.61 1xcqM1 LYS 24 HD3 0.07 -0.06 0.02 -0.04 1.68 1.67 1xcqM1 LYS 24 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 1xcqM1 LYS 24 HE3 -0.03 -0.00 -0.11 -0.04 2.99 2.81 1xcqM1 VAL 25 H 0.14 0.05 -0.01 -0.55 8.24 7.87 1xcqM1 VAL 25 HA -0.00 -0.05 0.35 -0.75 4.13 3.68 1xcqM1 VAL 25 HB 0.18 -0.02 -0.04 -0.04 2.12 2.20 1xcqM1 VAL 25 HG13 0.24 -0.01 -0.33 -0.04 0.97 0.83 1xcqM1 VAL 25 HG23 0.04 -0.26 -0.03 -0.04 0.95 0.65 1xcqM1 ASN 26 H 0.05 0.03 0.15 -0.55 8.53 8.22 1xcqM1 ASN 26 HA 0.05 -0.07 0.72 -0.75 4.76 4.70 1xcqM1 ASN 26 HB2 -0.08 0.09 -0.38 -0.04 2.88 2.46 1xcqM1 ASN 26 HB3 0.04 -0.19 0.07 -0.04 2.79 2.67 1xcqM1 ASN 26 HD21 0.06 0.02 -0.02 -0.04 7.03 7.04 1xcqM1 ASN 26 HD22 -0.01 -0.03 -0.04 -0.04 7.74 7.62 1xcqM1 LEU 27 H 0.16 0.14 -0.08 -0.55 8.37 8.05 1xcqM1 LEU 27 HA 0.25 0.07 0.51 -0.75 4.35 4.43 1xcqM1 LEU 27 HB2 0.32 -0.12 -0.04 -0.04 1.64 1.77 1xcqM1 LEU 27 HB3 0.60 0.01 -0.10 -0.04 1.64 2.11 1xcqM1 LEU 27 HG 0.27 -0.08 -0.20 -0.04 1.64 1.60 1xcqM1 LEU 27 HD13 0.54 -0.00 -0.10 -0.04 0.93 1.33 1xcqM1 LEU 27 HD23 0.37 -0.01 -0.20 -0.04 0.89 1.01 1xcqM1 ILE 28 H 0.25 0.78 0.34 -0.55 8.25 9.08 1xcqM1 ILE 28 HA 0.18 0.18 0.80 -0.75 4.18 4.58 1xcqM1 ILE 28 HB 0.14 -0.08 0.19 -0.04 1.89 2.10 1xcqM1 ILE 28 HG12 0.10 0.08 -0.20 -0.04 1.49 1.43 1xcqM1 ILE 28 HG13 0.13 0.08 -0.30 -0.04 1.21 1.08 1xcqM1 ILE 28 HG23 0.09 0.01 -0.05 -0.04 0.93 0.94 1xcqM1 ILE 28 HD13 0.08 -0.04 -0.15 -0.04 0.88 0.73 1xcqM1 PHE 29 H 0.46 0.30 -0.01 -0.55 8.34 8.54 1xcqM1 PHE 29 HA -0.39 -0.01 0.71 -0.75 4.62 4.17 1xcqM1 PHE 29 HB2 -0.17 0.11 0.11 -0.04 3.15 3.16 1xcqM1 PHE 29 HB3 -0.23 -0.08 -0.06 -0.04 3.06 2.66 1xcqM1 PHE 29 HD2 -0.28 -0.01 -0.12 -0.04 7.28 6.82 1xcqM1 PHE 29 HE2 -0.32 0.04 -0.07 -0.04 7.38 6.98 1xcqM1 PHE 29 HZ -1.69 0.05 -0.08 -0.04 7.32 5.56 1xcqM1 ALA 30 H -0.03 0.09 0.18 -0.55 8.40 8.10 1xcqM1 ALA 30 HA 0.06 0.08 0.24 -0.75 4.34 3.97 1xcqM1 ALA 30 HB3 0.04 -0.01 0.11 -0.04 1.41 1.50 1xcqM1 ASP 31 H 0.08 -0.01 -0.28 -0.55 8.40 7.64 1xcqM1 ASP 31 HA 0.03 0.06 0.34 -0.75 4.63 4.31 1xcqM1 ASP 31 HB2 -0.00 -0.02 -0.00 -0.04 2.71 2.65 1xcqM1 ASP 31 HB3 0.02 0.02 0.12 -0.04 2.70 2.81 1xcqM1 GLY 32 H 0.07 0.72 -0.12 -0.55 8.43 8.56 1xcqM1 GLY 32 HA2 0.03 0.03 0.32 -0.51 4.01 3.88 1xcqM1 GLY 32 HA3 0.01 0.15 0.89 -0.51 4.01 4.55 1xcqM1 LYS 33 H -0.04 -0.02 -0.02 -0.55 8.42 7.79 1xcqM1 LYS 33 HA -0.05 0.05 0.42 -0.75 4.32 3.99 1xcqM1 LYS 33 HB2 -0.18 -0.01 0.08 -0.04 1.87 1.72 1xcqM1 LYS 33 HB3 -0.15 0.03 0.09 -0.04 1.79 1.73 1xcqM1 LYS 33 HG2 -0.32 -0.08 0.00 -0.04 1.46 1.02 1xcqM1 LYS 33 HG3 -0.66 -0.08 -0.20 -0.04 1.46 0.47 1xcqM1 LYS 33 HD2 -0.44 0.02 -0.01 -0.04 1.69 1.22 1xcqM1 LYS 33 HD3 -0.34 0.03 -0.00 -0.04 1.68 1.33 1xcqM1 LYS 33 HE2 -0.97 -0.01 -0.01 -0.04 2.99 1.97 1xcqM1 LYS 33 HE3 -2.42 -0.05 -0.03 -0.04 2.99 0.45 1xcqM1 ILE 34 H -0.04 0.10 0.06 -0.55 8.25 7.83 1xcqM1 ILE 34 HA 0.11 0.07 0.71 -0.75 4.18 4.32 1xcqM1 ILE 34 HB 0.05 0.11 -0.09 -0.04 1.89 1.91 1xcqM1 ILE 34 HG12 0.11 -0.09 0.27 -0.04 1.49 1.73 1xcqM1 ILE 34 HG13 0.07 -0.11 0.05 -0.04 1.21 1.18 1xcqM1 ILE 34 HG23 0.02 -0.03 0.21 -0.04 0.93 1.09 1xcqM1 ILE 34 HD13 0.08 0.09 -0.03 -0.04 0.88 0.97 1xcqM1 GLN 35 H -0.02 -0.04 -0.00 -0.55 8.47 7.86 1xcqM1 GLN 35 HA -0.00 0.05 0.46 -0.75 4.36 4.12 1xcqM1 GLN 35 HB2 0.18 -0.06 0.05 -0.04 2.15 2.29 1xcqM1 GLN 35 HB3 0.12 -0.02 0.14 -0.04 2.02 2.22 1xcqM1 GLN 35 HG2 -0.10 0.03 0.06 -0.04 2.40 2.35 1xcqM1 GLN 35 HG3 -0.36 -0.06 0.02 -0.04 2.39 1.95 1xcqM1 GLN 35 HE21 0.02 0.04 -0.01 -0.04 6.97 6.98 1xcqM1 GLN 35 HE22 -0.33 -0.02 -0.01 -0.04 7.69 7.29 1xcqM1 THR 36 H 0.05 0.29 0.20 -0.55 8.28 8.28 1xcqM1 THR 36 HA 0.08 -0.16 0.34 -0.75 4.39 3.89 1xcqM1 THR 36 HB -0.00 -0.00 -0.03 -0.04 4.32 4.24 1xcqM1 THR 36 HG23 -0.00 0.07 0.20 -0.04 1.22 1.45 1xcqM1 ALA 37 H 0.01 0.34 0.08 -0.55 8.40 8.28 1xcqM1 ALA 37 HA -0.13 0.16 0.71 -0.75 4.34 4.33 1xcqM1 ALA 37 HB3 -0.22 -0.01 0.01 -0.04 1.41 1.16 1xcqM1 GLU 38 H -0.46 0.23 0.24 -0.55 8.60 8.06 1xcqM1 GLU 38 HA -0.13 0.17 0.81 -0.75 4.29 4.38 1xcqM1 GLU 38 HB2 -0.15 -0.02 -0.03 -0.04 2.09 1.84 1xcqM1 GLU 38 HB3 -0.08 0.05 -0.02 -0.04 1.99 1.90 1xcqM1 GLU 38 HG2 -0.05 0.05 -0.00 -0.04 2.34 2.30 1xcqM1 GLU 38 HG3 -0.08 -0.03 -0.26 -0.04 2.34 1.92 1xcqM1 PHE 39 H 0.06 0.34 0.15 -0.55 8.34 8.34 1xcqM1 PHE 39 HA -0.08 0.08 0.76 -0.75 4.62 4.63 1xcqM1 PHE 39 HB2 -0.09 0.01 0.06 -0.04 3.15 3.08 1xcqM1 PHE 39 HB3 -0.09 -0.09 0.11 -0.04 3.06 2.95 1xcqM1 PHE 39 HD2 -0.11 0.05 -0.11 -0.04 7.28 7.07 1xcqM1 PHE 39 HE2 -0.23 -0.01 -0.12 -0.04 7.38 6.98 1xcqM1 PHE 39 HZ -0.17 -0.01 -0.07 -0.04 7.32 7.03 1xcqM1 LYS 40 H 0.07 0.08 0.12 -0.55 8.42 8.14 1xcqM1 LYS 40 HA 0.00 0.04 0.30 -0.75 4.32 3.91 1xcqM1 LYS 40 HB2 0.03 -0.01 0.08 -0.04 1.87 1.93 1xcqM1 LYS 40 HB3 0.02 -0.11 0.23 -0.04 1.79 1.89 1xcqM1 LYS 40 HG2 0.00 0.05 0.08 -0.04 1.46 1.55 1xcqM1 LYS 40 HG3 0.03 0.01 0.08 -0.04 1.46 1.54 1xcqM1 LYS 40 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 1xcqM1 LYS 40 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1xcqM1 LYS 40 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1xcqM1 LYS 40 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1xcqM1 GLY 41 H 0.02 -0.12 0.13 -0.55 8.43 7.92 1xcqM1 GLY 41 HA2 0.04 0.93 0.89 -0.51 4.01 5.36 1xcqM1 GLY 41 HA3 0.03 -0.11 0.32 -0.51 4.01 3.74 1xcqM1 THR 42 H 0.03 0.06 0.17 -0.55 8.28 7.99 1xcqM1 THR 42 HA 0.06 0.19 0.33 -0.75 4.39 4.23 1xcqM1 THR 42 HB 0.03 -0.18 -0.07 -0.04 4.32 4.06 1xcqM1 THR 42 HG23 0.04 0.02 0.02 -0.04 1.22 1.26 1xcqM1 PHE 43 H 0.22 0.19 0.18 -0.55 8.34 8.38 1xcqM1 PHE 43 HA -0.02 0.19 0.53 -0.75 4.62 4.56 1xcqM1 PHE 43 HB2 -0.01 0.08 0.22 -0.04 3.15 3.40 1xcqM1 PHE 43 HB3 -0.01 -0.13 0.30 -0.04 3.06 3.17 1xcqM1 PHE 43 HD2 -0.01 -0.04 -0.05 -0.04 7.28 7.14 1xcqM1 PHE 43 HE2 0.00 -0.00 -0.12 -0.04 7.38 7.21 1xcqM1 PHE 43 HZ 0.01 0.02 0.11 -0.04 7.32 7.42 1xcqM1 GLU 44 H 0.20 0.19 0.09 -0.55 8.60 8.52 1xcqM1 GLU 44 HA 0.05 0.05 0.07 -0.75 4.29 3.72 1xcqM1 GLU 44 HB2 0.04 -0.01 -0.02 -0.04 2.09 2.06 1xcqM1 GLU 44 HB3 0.03 0.05 0.08 -0.04 1.99 2.10 1xcqM1 GLU 44 HG2 0.12 0.04 0.07 -0.04 2.34 2.52 1xcqM1 GLU 44 HG3 0.11 -0.05 0.11 -0.04 2.34 2.47 1xcqM1 GLU 45 H 0.01 -0.16 -2.35 -0.55 8.60 5.56 1xcqM1 GLU 45 HA -0.04 0.13 0.55 -0.75 4.29 4.18 1xcqM1 GLU 45 HB2 0.01 -0.10 -0.12 -0.04 2.09 1.85 1xcqM1 GLU 45 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.94 1xcqM1 GLU 45 HG2 0.00 -0.03 -0.04 -0.04 2.34 2.22 1xcqM1 GLU 45 HG3 -0.01 0.01 -0.18 -0.04 2.34 2.12 1xcqM1 ALA 46 H -0.03 0.80 0.07 -0.55 8.40 8.69 1xcqM1 ALA 46 HA -0.07 -0.02 0.43 -0.75 4.34 3.93 1xcqM1 ALA 46 HB3 -0.02 -0.03 -0.13 -0.04 1.41 1.19 1xcqM1 THR 47 H -0.29 0.38 -0.34 -0.55 8.28 7.48 1xcqM1 THR 47 HA -0.45 0.07 0.82 -0.75 4.39 4.07 1xcqM1 THR 47 HB -0.43 0.07 -0.07 -0.04 4.32 3.85 1xcqM1 THR 47 HG23 -0.81 0.00 -0.19 -0.04 1.22 0.19 1xcqM1 ALA 48 H -0.22 0.43 -0.11 -0.55 8.40 7.94 1xcqM1 ALA 48 HA -0.21 0.08 0.66 -0.75 4.34 4.11 1xcqM1 ALA 48 HB3 -0.08 0.06 0.17 -0.04 1.41 1.52 1xcqM1 GLU 49 H -0.24 0.05 -1.17 -0.55 8.60 6.69 1xcqM1 GLU 49 HA -0.05 0.14 0.78 -0.75 4.29 4.41 1xcqM1 GLU 49 HB2 -0.06 0.05 -0.10 -0.04 2.09 1.94 1xcqM1 GLU 49 HB3 -0.08 0.06 -0.04 -0.04 1.99 1.90 1xcqM1 GLU 49 HG2 0.02 -0.02 0.07 -0.04 2.34 2.37 1xcqM1 GLU 49 HG3 0.01 0.05 0.10 -0.04 2.34 2.46 1xcqM1 ALA 50 H -0.46 0.38 0.25 -0.55 8.40 8.03 1xcqM1 ALA 50 HA -1.07 0.13 0.69 -0.75 4.34 3.34 1xcqM1 ALA 50 HB3 -0.69 0.04 0.16 -0.04 1.41 0.88 1xcqM1 TYR 51 H -0.21 0.73 0.16 -0.55 8.29 8.42 1xcqM1 TYR 51 HA -0.48 0.09 0.57 -0.75 4.56 3.99 1xcqM1 TYR 51 HB2 -0.05 0.01 0.09 -0.04 3.06 3.07 1xcqM1 TYR 51 HB3 0.09 -0.00 -0.01 -0.04 2.98 3.02 1xcqM1 TYR 51 HD2 -0.11 -0.08 -0.10 -0.04 7.15 6.81 1xcqM1 TYR 51 HE2 -0.04 0.01 -0.07 -0.04 6.85 6.71 1xcqM1 ARG 52 H -0.01 0.06 -0.84 -0.55 8.46 7.11 1xcqM1 ARG 52 HA 0.07 0.03 0.35 -0.75 4.34 4.03 1xcqM1 ARG 52 HB2 0.01 0.75 0.33 -0.04 1.90 2.95 1xcqM1 ARG 52 HB3 0.01 -0.14 0.21 -0.04 1.80 1.84 1xcqM1 ARG 52 HG2 0.06 -0.04 -0.03 -0.04 1.67 1.62 1xcqM1 ARG 52 HG3 0.04 -0.01 0.07 -0.04 1.67 1.72 1xcqM1 ARG 52 HD2 0.02 -0.01 0.02 -0.04 3.22 3.22 1xcqM1 ARG 52 HD3 0.04 -0.01 0.01 -0.04 3.22 3.22 1xcqM1 TYR 53 H 0.07 0.19 -0.92 -0.55 8.29 7.07 1xcqM1 TYR 53 HA 0.02 0.04 0.46 -0.75 4.56 4.33 1xcqM1 TYR 53 HB2 0.03 0.26 0.15 -0.04 3.06 3.46 1xcqM1 TYR 53 HB3 -0.05 0.18 0.10 -0.04 2.98 3.16 1xcqM1 TYR 53 HD2 0.14 0.00 -0.07 -0.04 7.15 7.18 1xcqM1 TYR 53 HE2 0.12 -0.03 -0.07 -0.04 6.85 6.83 1xcqM1 ALA 54 H -0.13 0.59 -0.02 -0.55 8.40 8.29 1xcqM1 ALA 54 HA -0.43 -0.01 0.30 -0.75 4.34 3.44 1xcqM1 ALA 54 HB3 -1.25 0.03 0.12 -0.04 1.41 0.27 1xcqM1 ALA 55 H 0.03 0.53 -0.17 -0.55 8.40 8.25 1xcqM1 ALA 55 HA 0.14 -0.11 0.35 -0.75 4.34 3.97 1xcqM1 ALA 55 HB3 0.11 0.01 0.08 -0.04 1.41 1.56 1xcqM1 LEU 56 H 0.03 0.46 -0.18 -0.55 8.37 8.13 1xcqM1 LEU 56 HA 0.03 -0.07 0.16 -0.75 4.35 3.72 1xcqM1 LEU 56 HB2 0.04 0.07 0.16 -0.04 1.64 1.87 1xcqM1 LEU 56 HB3 -0.02 -0.01 0.13 -0.04 1.64 1.70 1xcqM1 LEU 56 HG 0.02 -0.02 0.01 -0.04 1.64 1.60 1xcqM1 LEU 56 HD13 0.07 -0.03 -0.03 -0.04 0.93 0.90 1xcqM1 LEU 56 HD23 -0.04 -0.01 -0.25 -0.04 0.89 0.55 1xcqM1 HIS 57 H -0.10 0.99 -0.30 -0.55 8.41 8.45 1xcqM1 HIS 57 HA -0.10 0.01 0.49 -0.75 4.63 4.28 1xcqM1 HIS 57 HB2 -0.77 0.04 -0.02 -0.04 3.26 2.48 1xcqM1 HIS 57 HB3 -0.07 -0.05 -0.06 -0.04 3.20 2.98 1xcqM1 HIS 57 HD2 0.07 0.09 -0.00 -0.04 6.97 7.09 1xcqM1 HIS 57 HE1 0.33 -0.07 -0.06 -0.04 7.75 7.90 1xcqM1 ALA 58 H 0.05 0.88 0.04 -0.55 8.40 8.83 1xcqM1 ALA 58 HA 0.29 -0.07 0.24 -0.75 4.34 4.05 1xcqM1 ALA 58 HB3 0.09 -0.04 0.14 -0.04 1.41 1.57 1xcqM1 LYS 59 H 0.08 0.16 0.01 -0.55 8.42 8.12 1xcqM1 LYS 59 HA 0.04 -0.17 0.32 -0.75 4.32 3.76 1xcqM1 LYS 59 HB2 0.05 0.14 0.04 -0.04 1.87 2.05 1xcqM1 LYS 59 HB3 0.03 -0.00 0.08 -0.04 1.79 1.86 1xcqM1 LYS 59 HG2 0.03 0.00 0.01 -0.04 1.46 1.46 1xcqM1 LYS 59 HG3 0.02 -0.06 0.04 -0.04 1.46 1.43 1xcqM1 LYS 59 HD2 0.07 -0.05 0.10 -0.04 1.69 1.76 1xcqM1 LYS 59 HD3 0.06 0.03 0.02 -0.04 1.68 1.75 1xcqM1 LYS 59 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1xcqM1 LYS 59 HE3 0.00 -0.03 0.02 -0.04 2.99 2.95 1xcqM1 VAL 60 H 0.06 -0.47 0.46 -0.55 8.24 7.73 1xcqM1 VAL 60 HA 0.04 -0.09 0.34 -0.75 4.13 3.67 1xcqM1 VAL 60 HB 0.06 0.17 0.44 -0.04 2.12 2.74 1xcqM1 VAL 60 HG13 0.12 0.07 -0.22 -0.04 0.97 0.89 1xcqM1 VAL 60 HG23 0.05 -0.05 0.16 -0.04 0.95 1.07 1xcqM1 ASN 61 H 0.07 -0.27 0.37 -0.55 8.53 8.15 1xcqM1 ASN 61 HA 0.02 0.05 0.57 -0.75 4.76 4.65 1xcqM1 ASN 61 HB2 -0.01 0.29 0.07 -0.04 2.88 3.19 1xcqM1 ASN 61 HB3 -0.38 -0.23 -0.01 -0.04 2.79 2.13 1xcqM1 ASN 61 HD21 0.32 -0.13 -0.03 -0.04 7.03 7.15 1xcqM1 ASN 61 HD22 0.10 0.68 -0.05 -0.04 7.74 8.43 1xcqM1 GLY 62 H 0.09 -0.03 -0.14 -0.55 8.43 7.80 1xcqM1 GLY 62 HA2 0.04 -0.00 0.32 -0.51 4.01 3.85 1xcqM1 GLY 62 HA3 0.07 -0.00 0.92 -0.51 4.01 4.48 1xcqM1 GLU 63 H 0.00 0.09 0.09 -0.55 8.60 8.23 1xcqM1 GLU 63 HA -0.00 0.04 0.63 -0.75 4.29 4.20 1xcqM1 GLU 63 HB2 -0.06 -0.02 0.07 -0.04 2.09 2.04 1xcqM1 GLU 63 HB3 -0.15 0.09 -0.11 -0.04 1.99 1.78 1xcqM1 GLU 63 HG2 -0.10 0.05 0.03 -0.04 2.34 2.27 1xcqM1 GLU 63 HG3 -0.09 0.02 0.08 -0.04 2.34 2.31 1xcqM1 TRP 64 H -0.22 0.09 0.15 -0.55 7.97 7.45 1xcqM1 TRP 64 HA -0.31 0.33 0.69 -0.75 4.62 4.58 1xcqM1 TRP 64 HB2 -0.55 0.10 -0.05 -0.04 3.23 2.68 1xcqM1 TRP 64 HB3 -0.62 -0.02 -0.02 -0.04 3.23 2.53 1xcqM1 TRP 64 HD1 -0.25 -0.01 -0.03 -0.04 7.22 6.89 1xcqM1 TRP 64 HE1 -0.18 -0.02 -0.04 -0.04 10.20 9.92 1xcqM1 TRP 64 HE3 -0.28 0.43 -0.51 -0.04 7.59 7.19 1xcqM1 TRP 64 HZ2 -0.47 -0.03 -0.01 -0.04 7.44 6.89 1xcqM1 TRP 64 HZ3 -0.32 -0.01 -0.21 -0.04 7.13 6.55 1xcqM1 TRP 64 HH2 -1.31 -0.02 -0.05 -0.04 7.19 5.76 1xcqM1 THR 65 H 0.01 0.39 0.33 -0.55 8.28 8.46 1xcqM1 THR 65 HA -0.18 0.11 0.81 -0.75 4.39 4.37 1xcqM1 THR 65 HB -0.09 -0.00 0.07 -0.04 4.32 4.26 1xcqM1 THR 65 HG23 0.01 0.03 0.07 -0.04 1.22 1.29 1xcqM1 ALA 66 H 0.05 0.23 0.24 -0.55 8.40 8.36 1xcqM1 ALA 66 HA 0.08 0.14 0.62 -0.75 4.34 4.44 1xcqM1 ALA 66 HB3 0.24 0.10 -0.17 -0.04 1.41 1.55 1xcqM1 ASP 67 H 0.07 0.31 0.31 -0.55 8.40 8.55 1xcqM1 ASP 67 HA 0.07 0.17 0.66 -0.75 4.63 4.77 1xcqM1 ASP 67 HB2 0.07 -0.09 0.07 -0.04 2.71 2.72 1xcqM1 ASP 67 HB3 0.06 -0.14 0.14 -0.04 2.70 2.72 1xcqM1 LEU 68 H 0.07 0.16 -0.01 -0.55 8.37 8.05 1xcqM1 LEU 68 HA 0.09 0.14 0.35 -0.75 4.35 4.17 1xcqM1 LEU 68 HB2 0.09 0.23 -0.26 -0.04 1.64 1.66 1xcqM1 LEU 68 HB3 0.09 -0.05 -0.03 -0.04 1.64 1.61 1xcqM1 LEU 68 HG 0.11 -0.13 -0.27 -0.04 1.64 1.31 1xcqM1 LEU 68 HD13 0.04 0.15 -0.06 -0.04 0.93 1.02 1xcqM1 LEU 68 HD23 0.08 0.00 -0.04 -0.04 0.89 0.89 1xcqM1 GLU 69 H 0.11 0.15 -0.09 -0.55 8.60 8.22 1xcqM1 GLU 69 HA 0.07 0.33 1.14 -0.75 4.29 5.07 1xcqM1 GLU 69 HB2 0.05 0.06 -0.00 -0.04 2.09 2.15 1xcqM1 GLU 69 HB3 0.04 -0.01 0.17 -0.04 1.99 2.15 1xcqM1 GLU 69 HG2 0.05 0.07 -0.32 -0.04 2.34 2.10 1xcqM1 GLU 69 HG3 0.08 -0.07 -0.14 -0.04 2.34 2.16 1xcqM1 ASP 70 H 0.04 0.23 0.18 -0.55 8.40 8.30 1xcqM1 ASP 70 HA 0.02 0.10 0.39 -0.75 4.63 4.39 1xcqM1 ASP 70 HB2 0.05 -0.05 0.05 -0.04 2.71 2.72 1xcqM1 ASP 70 HB3 0.03 0.10 0.24 -0.04 2.70 3.02 1xcqM1 GLY 71 H 0.05 0.08 -0.18 -0.55 8.43 7.83 1xcqM1 GLY 71 HA2 0.03 0.03 0.24 -0.51 4.01 3.79 1xcqM1 GLY 71 HA3 0.02 0.11 0.36 -0.51 4.01 4.00 1xcqM1 GLY 72 H 0.12 0.08 -0.80 -0.55 8.43 7.28 1xcqM1 GLY 72 HA2 0.17 -0.04 0.07 -0.51 4.01 3.70 1xcqM1 GLY 72 HA3 0.44 0.14 0.75 -0.51 4.01 4.83 1xcqM1 ASN 73 H 0.15 0.25 -0.00 -0.55 8.53 8.38 1xcqM1 ASN 73 HA 0.16 0.06 0.54 -0.75 4.76 4.76 1xcqM1 ASN 73 HB2 0.11 -0.04 0.17 -0.04 2.88 3.08 1xcqM1 ASN 73 HB3 0.13 -0.02 0.05 -0.04 2.79 2.91 1xcqM1 ASN 73 HD21 0.07 -0.06 0.05 -0.04 7.03 7.05 1xcqM1 ASN 73 HD22 0.07 -0.05 0.08 -0.04 7.74 7.80 1xcqM1 HIS 74 H 0.18 -0.02 0.02 -0.55 8.41 8.04 1xcqM1 HIS 74 HA 0.05 0.35 0.94 -0.75 4.63 5.22 1xcqM1 HIS 74 HB2 0.04 -0.12 0.06 -0.04 3.26 3.21 1xcqM1 HIS 74 HB3 0.05 -0.12 -0.02 -0.04 3.20 3.07 1xcqM1 HIS 74 HD2 0.04 -0.07 -0.04 -0.04 6.97 6.85 1xcqM1 HIS 74 HE1 0.03 -0.02 0.02 -0.04 7.75 7.74 1xcqM1 MET 75 H 0.01 0.27 0.03 -0.55 8.47 8.23 1xcqM1 MET 75 HA 0.08 -0.12 0.15 -0.75 4.52 3.88 1xcqM1 MET 75 HB2 0.02 0.34 0.03 -0.04 2.15 2.50 1xcqM1 MET 75 HB3 0.01 -0.15 -0.16 -0.04 2.03 1.69 1xcqM1 MET 75 HG2 -0.02 -0.12 -0.31 -0.04 2.63 2.13 1xcqM1 MET 75 HG3 0.03 0.16 -0.06 -0.04 2.56 2.65 1xcqM1 MET 75 HE3 -0.11 -0.03 -0.15 -0.04 2.10 1.76 1xcqM1 ASN 76 H 0.07 0.04 -0.02 -0.55 8.53 8.08 1xcqM1 ASN 76 HA 0.06 0.29 0.91 -0.75 4.76 5.26 1xcqM1 ASN 76 HB2 0.07 -0.10 0.14 -0.04 2.88 2.95 1xcqM1 ASN 76 HB3 0.07 0.10 -0.01 -0.04 2.79 2.92 1xcqM1 ASN 76 HD21 0.17 0.06 -0.11 -0.04 7.03 7.11 1xcqM1 ASN 76 HD22 0.12 -0.18 -0.09 -0.04 7.74 7.54 1xcqM1 ILE 77 H 0.06 0.79 0.32 -0.55 8.25 8.88 1xcqM1 ILE 77 HA -0.04 0.29 1.12 -0.75 4.18 4.80 1xcqM1 ILE 77 HB 0.07 -0.12 0.21 -0.04 1.89 2.01 1xcqM1 ILE 77 HG12 -0.00 -0.07 -0.17 -0.04 1.49 1.21 1xcqM1 ILE 77 HG13 -0.11 -0.02 -0.14 -0.04 1.21 0.89 1xcqM1 ILE 77 HG23 -0.48 0.03 -0.08 -0.04 0.93 0.36 1xcqM1 ILE 77 HD13 -0.22 0.02 -0.30 -0.04 0.88 0.34 1xcqM1 LYS 78 H 0.02 0.32 0.14 -0.55 8.42 8.33 1xcqM1 LYS 78 HA 0.22 0.65 1.12 -0.75 4.32 5.55 1xcqM1 LYS 78 HB2 0.06 -0.00 -0.02 -0.04 1.87 1.86 1xcqM1 LYS 78 HB3 0.09 0.02 -0.00 -0.04 1.79 1.86 1xcqM1 LYS 78 HG2 0.07 -0.03 -0.37 -0.04 1.46 1.09 1xcqM1 LYS 78 HG3 0.05 0.01 -0.14 -0.04 1.46 1.34 1xcqM1 LYS 78 HD2 0.04 -0.01 -0.07 -0.04 1.69 1.61 1xcqM1 LYS 78 HD3 0.05 0.04 -0.08 -0.04 1.68 1.64 1xcqM1 LYS 78 HE2 0.06 -0.01 -0.10 -0.04 2.99 2.89 1xcqM1 LYS 78 HE3 0.05 -0.03 -0.12 -0.04 2.99 2.85 1xcqM1 PHE 79 H 0.43 0.23 0.28 -0.55 8.34 8.72 1xcqM1 PHE 79 HA -0.04 0.39 1.06 -0.75 4.62 5.28 1xcqM1 PHE 79 HB2 -0.23 -0.30 0.26 -0.04 3.15 2.84 1xcqM1 PHE 79 HB3 -0.18 0.15 -0.04 -0.04 3.06 2.96 1xcqM1 PHE 79 HD2 -0.30 0.17 -0.14 -0.04 7.28 6.96 1xcqM1 PHE 79 HE2 -0.46 0.02 -0.28 -0.04 7.38 6.63 1xcqM1 PHE 79 HZ -0.60 -0.04 -0.18 -0.04 7.32 6.46 1xcqM1 ALA 80 H 0.10 0.27 0.12 -0.55 8.40 8.34 1xcqM1 ALA 80 HA 0.04 0.11 0.53 -0.75 4.34 4.26 1xcqM1 ALA 80 HB3 0.03 -0.02 0.12 -0.04 1.41 1.50 1xcqM1 GLY 81 H 0.03 0.00 0.06 -0.55 8.43 7.97 1xcqM1 GLY 81 HA2 0.03 0.14 0.02 -0.51 4.01 3.69 1xcqM1 GLY 81 HA3 0.02 0.17 0.54 -0.51 4.01 4.23