============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 20 0.840 45.273 29.634 28.969 -99.200 -91.000 TRP 23 1.040 39.623 30.111 32.823 -99.200 -91.000 TRP6 23 1.020 40.108 28.014 31.869 -99.200 -91.000 TYR 27 0.840 55.291 40.638 33.765 -99.200 -91.000 TYR 37 0.840 53.548 45.153 35.158 -99.200 -91.000 TYR 56 0.840 36.937 31.600 42.063 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hq6A1 SER 1 HA -0.01 -0.01 0.22 -0.75 4.49 3.94 1hq6A1 SER 1 HB2 -0.01 -0.15 0.01 -0.04 3.95 3.76 1hq6A1 SER 1 HB3 -0.01 0.09 0.07 -0.04 3.93 4.05 1hq6A1 GLU 2 H -0.01 0.15 0.10 -0.55 8.60 8.31 1hq6A1 GLU 2 HA -0.01 0.10 0.43 -0.75 4.29 4.06 1hq6A1 GLU 2 HB2 -0.01 -0.01 0.19 -0.04 2.09 2.22 1hq6A1 GLU 2 HB3 -0.01 0.03 0.03 -0.04 1.99 2.00 1hq6A1 GLU 2 HG2 -0.00 0.03 0.07 -0.04 2.34 2.39 1hq6A1 GLU 2 HG3 -0.00 0.03 0.06 -0.04 2.34 2.38 1hq6A1 LEU 3 H -0.01 0.07 -0.28 -0.55 8.37 7.61 1hq6A1 LEU 3 HA -0.01 0.05 0.21 -0.75 4.35 3.85 1hq6A1 LEU 3 HB2 -0.01 0.01 0.08 -0.04 1.64 1.67 1hq6A1 LEU 3 HB3 -0.02 -0.02 0.07 -0.04 1.64 1.63 1hq6A1 LEU 3 HG -0.02 0.02 -0.17 -0.04 1.64 1.43 1hq6A1 LEU 3 HD13 -0.01 0.00 -0.00 -0.04 0.93 0.88 1hq6A1 LEU 3 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.83 1hq6A1 ASP 4 H -0.02 0.19 -0.17 -0.55 8.40 7.86 1hq6A1 ASP 4 HA -0.02 -0.01 0.38 -0.75 4.63 4.23 1hq6A1 ASP 4 HB2 -0.01 0.28 0.14 -0.04 2.71 3.08 1hq6A1 ASP 4 HB3 -0.02 -0.01 0.04 -0.04 2.70 2.67 1hq6A1 ALA 5 H -0.01 0.39 -0.22 -0.55 8.40 8.01 1hq6A1 ALA 5 HA -0.01 0.02 0.41 -0.75 4.34 4.01 1hq6A1 ALA 5 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 1hq6A1 LYS 6 H -0.01 0.48 -0.01 -0.55 8.42 8.33 1hq6A1 LYS 6 HA -0.01 0.01 0.35 -0.75 4.32 3.91 1hq6A1 LYS 6 HB2 -0.01 0.11 0.13 -0.04 1.87 2.06 1hq6A1 LYS 6 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.72 1hq6A1 LYS 6 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.41 1hq6A1 LYS 6 HG3 -0.01 0.11 -0.03 -0.04 1.46 1.49 1hq6A1 LYS 6 HD2 -0.01 -0.06 -0.07 -0.04 1.69 1.51 1hq6A1 LYS 6 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1hq6A1 LYS 6 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 1hq6A1 LYS 6 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1hq6A1 LEU 7 H -0.01 0.63 -0.10 -0.55 8.37 8.34 1hq6A1 LEU 7 HA -0.02 -0.00 0.42 -0.75 4.35 3.99 1hq6A1 LEU 7 HB2 -0.02 0.17 0.08 -0.04 1.64 1.82 1hq6A1 LEU 7 HB3 -0.03 0.12 0.00 -0.04 1.64 1.70 1hq6A1 LEU 7 HG -0.04 -0.03 -0.09 -0.04 1.64 1.44 1hq6A1 LEU 7 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1hq6A1 LEU 7 HD23 -0.05 -0.03 -0.16 -0.04 0.89 0.61 1hq6A1 ASN 8 H -0.01 0.68 -0.00 -0.55 8.53 8.64 1hq6A1 ASN 8 HA -0.01 0.23 0.35 -0.75 4.76 4.58 1hq6A1 ASN 8 HB2 -0.01 0.11 0.23 -0.04 2.88 3.17 1hq6A1 ASN 8 HB3 -0.01 -0.09 0.06 -0.04 2.79 2.72 1hq6A1 ASN 8 HD21 -0.02 -0.24 0.12 -0.04 7.03 6.86 1hq6A1 ASN 8 HD22 -0.02 0.47 0.19 -0.04 7.74 8.34 1hq6A1 LYS 9 H -0.01 0.40 -0.29 -0.55 8.42 7.97 1hq6A1 LYS 9 HA -0.00 0.01 0.38 -0.75 4.32 3.95 1hq6A1 LYS 9 HB2 -0.01 0.15 0.09 -0.04 1.87 2.06 1hq6A1 LYS 9 HB3 -0.00 -0.07 0.11 -0.04 1.79 1.78 1hq6A1 LYS 9 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.39 1hq6A1 LYS 9 HG3 -0.01 0.34 0.13 -0.04 1.46 1.88 1hq6A1 LYS 9 HD2 -0.00 -0.05 -0.04 -0.04 1.69 1.55 1hq6A1 LYS 9 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1hq6A1 LYS 9 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 1hq6A1 LYS 9 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1hq6A1 LEU 10 H -0.01 0.51 -0.43 -0.55 8.37 7.90 1hq6A1 LEU 10 HA -0.00 0.10 0.81 -0.75 4.35 4.50 1hq6A1 LEU 10 HB2 -0.01 0.10 0.18 -0.04 1.64 1.87 1hq6A1 LEU 10 HB3 -0.00 -0.08 0.16 -0.04 1.64 1.68 1hq6A1 LEU 10 HG -0.01 0.21 0.03 -0.04 1.64 1.84 1hq6A1 LEU 10 HD13 -0.01 -0.04 0.00 -0.04 0.93 0.84 1hq6A1 LEU 10 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 1hq6A1 GLY 11 H -0.01 0.48 -0.10 -0.55 8.43 8.26 1hq6A1 GLY 11 HA2 -0.00 -0.00 0.32 -0.51 4.01 3.81 1hq6A1 GLY 11 HA3 -0.00 0.14 0.88 -0.51 4.01 4.52 1hq6A1 VAL 12 H -0.01 0.30 -0.05 -0.55 8.24 7.93 1hq6A1 VAL 12 HA -0.02 0.13 0.53 -0.75 4.13 4.02 1hq6A1 VAL 12 HB -0.03 -0.01 -0.01 -0.04 2.12 2.03 1hq6A1 VAL 12 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.74 1hq6A1 VAL 12 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.80 1hq6A1 ASP 13 H -0.03 0.35 0.23 -0.55 8.40 8.40 1hq6A1 ASP 13 HA -0.03 0.16 0.74 -0.75 4.63 4.74 1hq6A1 ASP 13 HB2 -0.02 -0.08 0.06 -0.04 2.71 2.64 1hq6A1 ASP 13 HB3 -0.01 0.13 -0.09 -0.04 2.70 2.69 1hq6A1 ARG 14 H -0.05 0.16 0.05 -0.55 8.46 8.07 1hq6A1 ARG 14 HA -0.13 0.24 0.78 -0.75 4.34 4.47 1hq6A1 ARG 14 HB2 -0.06 -0.02 0.08 -0.04 1.90 1.86 1hq6A1 ARG 14 HB3 -0.10 0.05 0.19 -0.04 1.80 1.90 1hq6A1 ARG 14 HG2 -0.15 0.05 -0.01 -0.04 1.67 1.51 1hq6A1 ARG 14 HG3 -0.10 -0.02 -0.20 -0.04 1.67 1.31 1hq6A1 ARG 14 HD2 -0.05 -0.04 -0.05 -0.04 3.22 3.04 1hq6A1 ARG 14 HD3 -0.05 0.01 0.01 -0.04 3.22 3.15 1hq6A1 ILE 15 H -0.03 0.05 -0.39 -0.55 8.25 7.33 1hq6A1 ILE 15 HA -0.01 0.11 0.38 -0.75 4.18 3.90 1hq6A1 ILE 15 HB 0.00 -0.15 0.05 -0.04 1.89 1.76 1hq6A1 ILE 15 HG12 -0.01 0.07 -0.05 -0.04 1.49 1.46 1hq6A1 ILE 15 HG13 -0.01 -0.17 -0.04 -0.04 1.21 0.94 1hq6A1 ILE 15 HG23 0.00 0.05 -0.14 -0.04 0.93 0.81 1hq6A1 ILE 15 HD13 -0.00 0.02 -0.03 -0.04 0.88 0.83 1hq6A1 ALA 16 H 0.01 0.17 -0.01 -0.55 8.40 8.02 1hq6A1 ALA 16 HA 0.05 0.21 0.63 -0.75 4.34 4.47 1hq6A1 ALA 16 HB3 0.05 -0.00 -0.29 -0.04 1.41 1.13 1hq6A1 ILE 17 H 0.02 0.74 0.28 -0.55 8.25 8.73 1hq6A1 ILE 17 HA 0.02 0.13 0.88 -0.75 4.18 4.45 1hq6A1 ILE 17 HB 0.01 0.04 0.11 -0.04 1.89 2.01 1hq6A1 ILE 17 HG12 0.01 0.00 -0.02 -0.04 1.49 1.44 1hq6A1 ILE 17 HG13 0.02 0.06 0.04 -0.04 1.21 1.28 1hq6A1 ILE 17 HG23 0.02 0.00 -0.19 -0.04 0.93 0.71 1hq6A1 ILE 17 HD13 0.01 -0.03 -0.20 -0.04 0.88 0.61 1hq6A1 SER 18 H 0.01 0.22 0.19 -0.55 8.46 8.34 1hq6A1 SER 18 HA -0.07 0.16 0.72 -0.75 4.49 4.54 1hq6A1 SER 18 HB2 -0.04 -0.12 0.05 -0.04 3.95 3.80 1hq6A1 SER 18 HB3 0.02 0.03 0.16 -0.04 3.93 4.09 1hq6A1 PRO 19 HA 0.07 0.11 0.64 -0.51 4.44 4.74 1hq6A1 PRO 19 HB2 0.16 -0.03 0.03 -0.04 2.28 2.40 1hq6A1 PRO 19 HB3 0.06 0.06 0.10 -0.04 2.02 2.20 1hq6A1 PRO 19 HG2 -0.02 -0.03 -0.02 -0.04 2.03 1.92 1hq6A1 PRO 19 HG3 0.02 0.13 -0.03 -0.04 2.03 2.11 1hq6A1 PRO 19 HD2 -0.17 0.04 0.14 -0.04 3.68 3.65 1hq6A1 PRO 19 HD3 -0.03 0.25 0.05 -0.04 3.65 3.88 1hq6A1 TYR 20 H 0.10 0.03 -0.35 -0.55 8.29 7.53 1hq6A1 TYR 20 HA 0.07 0.08 0.39 -0.75 4.56 4.34 1hq6A1 TYR 20 HB2 0.23 0.15 -0.10 -0.04 3.06 3.29 1hq6A1 TYR 20 HB3 0.27 0.04 0.01 -0.04 2.98 3.25 1hq6A1 TYR 20 HD2 0.29 -0.01 -0.23 -0.04 7.15 7.16 1hq6A1 TYR 20 HE2 0.06 0.01 -0.05 -0.04 6.85 6.83 1hq6A1 LYS 21 H -0.01 0.10 0.17 -0.55 8.42 8.12 1hq6A1 LYS 21 HA -0.04 0.14 0.70 -0.75 4.32 4.37 1hq6A1 LYS 21 HB2 -0.10 0.03 0.13 -0.04 1.87 1.89 1hq6A1 LYS 21 HB3 -0.28 -0.02 0.12 -0.04 1.79 1.57 1hq6A1 LYS 21 HG2 -0.13 -0.05 0.09 -0.04 1.46 1.32 1hq6A1 LYS 21 HG3 -0.09 0.01 0.05 -0.04 1.46 1.39 1hq6A1 LYS 21 HD2 -0.15 -0.00 -0.01 -0.04 1.69 1.49 1hq6A1 LYS 21 HD3 -0.29 -0.01 -0.11 -0.04 1.68 1.22 1hq6A1 LYS 21 HE2 -0.13 -0.01 -0.02 -0.04 2.99 2.79 1hq6A1 LYS 21 HE3 -0.13 -0.00 -0.03 -0.04 2.99 2.79 1hq6A1 GLN 22 H -0.08 0.17 0.09 -0.55 8.47 8.10 1hq6A1 GLN 22 HA -0.06 0.01 0.38 -0.75 4.36 3.92 1hq6A1 GLN 22 HB2 -0.29 -0.06 -0.12 -0.04 2.15 1.64 1hq6A1 GLN 22 HB3 -0.71 0.12 0.12 -0.04 2.02 1.51 1hq6A1 GLN 22 HG2 -0.01 0.01 -0.19 -0.04 2.40 2.18 1hq6A1 GLN 22 HG3 -0.06 -0.02 0.03 -0.04 2.39 2.30 1hq6A1 GLN 22 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 1hq6A1 GLN 22 HE22 0.06 -0.00 -0.02 -0.04 7.69 7.69 1hq6A1 TRP 23 H -0.05 0.55 -0.12 -0.55 7.97 7.80 1hq6A1 TRP 23 HA 0.08 0.01 0.42 -0.75 4.62 4.38 1hq6A1 TRP 23 HB2 0.29 -0.06 -0.02 -0.04 3.23 3.40 1hq6A1 TRP 23 HB3 0.16 0.16 0.01 -0.04 3.23 3.51 1hq6A1 TRP 23 HD1 0.08 -0.00 -0.04 -0.04 7.22 7.22 1hq6A1 TRP 23 HE1 0.07 -0.02 0.00 -0.04 10.20 10.20 1hq6A1 TRP 23 HE3 0.03 -0.04 0.02 -0.04 7.59 7.55 1hq6A1 TRP 23 HZ2 0.02 -0.02 0.01 -0.04 7.44 7.41 1hq6A1 TRP 23 HZ3 -0.20 -0.03 0.02 -0.04 7.13 6.88 1hq6A1 TRP 23 HH2 -0.04 -0.02 0.02 -0.04 7.19 7.11 1hq6A1 THR 24 H 0.23 0.09 0.17 -0.55 8.28 8.22 1hq6A1 THR 24 HA 0.08 0.11 0.72 -0.75 4.39 4.55 1hq6A1 THR 24 HB 0.05 0.13 0.05 -0.04 4.32 4.51 1hq6A1 THR 24 HG23 0.07 0.00 0.03 -0.04 1.22 1.28 1hq6A1 ARG 25 H -0.00 0.18 0.12 -0.55 8.46 8.20 1hq6A1 ARG 25 HA -0.05 0.18 0.75 -0.75 4.34 4.47 1hq6A1 ARG 25 HB2 -0.13 0.00 -0.03 -0.04 1.90 1.70 1hq6A1 ARG 25 HB3 -0.13 -0.01 0.10 -0.04 1.80 1.72 1hq6A1 ARG 25 HG2 -0.35 0.04 -0.07 -0.04 1.67 1.25 1hq6A1 ARG 25 HG3 -0.35 -0.02 -0.44 -0.04 1.67 0.82 1hq6A1 ARG 25 HD2 -1.18 -0.09 -0.07 -0.04 3.22 1.84 1hq6A1 ARG 25 HD3 -0.34 0.03 -0.07 -0.04 3.22 2.81 1hq6A1 GLY 26 H -0.04 0.14 0.13 -0.55 8.43 8.11 1hq6A1 GLY 26 HA2 0.03 0.15 0.76 -0.51 4.01 4.44 1hq6A1 GLY 26 HA3 0.00 0.06 0.31 -0.51 4.01 3.87 1hq6A1 TYR 27 H 0.16 0.10 0.17 -0.55 8.29 8.17 1hq6A1 TYR 27 HA 0.03 0.10 0.49 -0.75 4.56 4.42 1hq6A1 TYR 27 HB2 0.04 0.00 0.14 -0.04 3.06 3.20 1hq6A1 TYR 27 HB3 -0.03 -0.02 0.12 -0.04 2.98 3.00 1hq6A1 TYR 27 HD2 0.03 0.07 -0.05 -0.04 7.15 7.16 1hq6A1 TYR 27 HE2 0.08 0.02 -0.15 -0.04 6.85 6.76 1hq6A1 MET 28 H -0.37 0.19 0.15 -0.55 8.47 7.89 1hq6A1 MET 28 HA -0.34 0.03 0.28 -0.75 4.52 3.74 1hq6A1 MET 28 HB2 -0.25 0.23 0.10 -0.04 2.15 2.18 1hq6A1 MET 28 HB3 -0.21 -0.03 0.15 -0.04 2.03 1.90 1hq6A1 MET 28 HG2 -0.50 0.02 0.00 -0.04 2.63 2.11 1hq6A1 MET 28 HG3 -1.40 -0.07 -0.23 -0.04 2.56 0.82 1hq6A1 MET 28 HE3 -0.04 -0.00 -0.11 -0.04 2.10 1.90 1hq6A1 GLU 29 H -0.08 0.37 -0.31 -0.55 8.60 8.03 1hq6A1 GLU 29 HA -0.06 0.11 0.53 -0.75 4.29 4.12 1hq6A1 GLU 29 HB2 -0.06 0.06 0.09 -0.04 2.09 2.13 1hq6A1 GLU 29 HB3 -0.05 0.04 -0.02 -0.04 1.99 1.92 1hq6A1 GLU 29 HG2 -0.04 0.02 -0.03 -0.04 2.34 2.25 1hq6A1 GLU 29 HG3 -0.04 0.08 -0.09 -0.04 2.34 2.25 1hq6A1 PRO 30 HA -0.02 0.01 0.37 -0.51 4.44 4.28 1hq6A1 PRO 30 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 1hq6A1 PRO 30 HB3 -0.01 0.04 0.13 -0.04 2.02 2.13 1hq6A1 PRO 30 HG2 0.01 0.02 0.13 -0.04 2.03 2.15 1hq6A1 PRO 30 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 1hq6A1 PRO 30 HD2 -0.02 0.06 0.21 -0.04 3.68 3.89 1hq6A1 PRO 30 HD3 -0.03 0.19 0.26 -0.04 3.65 4.03 1hq6A1 GLY 31 H -0.01 0.16 0.21 -0.55 8.43 8.25 1hq6A1 GLY 31 HA2 0.01 -0.03 0.33 -0.51 4.01 3.82 1hq6A1 GLY 31 HA3 0.02 0.15 0.76 -0.51 4.01 4.43 1hq6A1 ASN 32 H -0.03 0.26 -0.04 -0.55 8.53 8.17 1hq6A1 ASN 32 HA -0.03 0.09 0.58 -0.75 4.76 4.65 1hq6A1 ASN 32 HB2 -0.01 -0.01 0.07 -0.04 2.88 2.89 1hq6A1 ASN 32 HB3 0.01 0.04 -0.01 -0.04 2.79 2.79 1hq6A1 ASN 32 HD21 -0.03 0.10 -0.10 -0.04 7.03 6.96 1hq6A1 ASN 32 HD22 -0.01 -0.14 0.03 -0.04 7.74 7.58 1hq6A1 ILE 33 H 0.01 0.43 0.23 -0.55 8.25 8.37 1hq6A1 ILE 33 HA 0.01 0.14 0.92 -0.75 4.18 4.49 1hq6A1 ILE 33 HB 0.01 -0.07 0.09 -0.04 1.89 1.89 1hq6A1 ILE 33 HG12 0.01 0.07 -0.17 -0.04 1.49 1.36 1hq6A1 ILE 33 HG13 0.01 0.08 -0.15 -0.04 1.21 1.11 1hq6A1 ILE 33 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 1hq6A1 ILE 33 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 1hq6A1 GLY 34 H 0.01 0.15 0.07 -0.55 8.43 8.11 1hq6A1 GLY 34 HA2 0.01 -0.06 0.29 -0.51 4.01 3.75 1hq6A1 GLY 34 HA3 0.02 0.18 0.53 -0.51 4.01 4.23 1hq6A1 ASN 35 H 0.02 0.03 0.08 -0.55 8.53 8.12 1hq6A1 ASN 35 HA 0.09 0.21 0.89 -0.75 4.76 5.19 1hq6A1 ASN 35 HB2 0.02 -0.03 0.20 -0.04 2.88 3.03 1hq6A1 ASN 35 HB3 0.05 0.02 0.23 -0.04 2.79 3.05 1hq6A1 ASN 35 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.99 1hq6A1 ASN 35 HD22 0.01 0.06 0.05 -0.04 7.74 7.82 1hq6A1 GLY 36 H 0.07 0.44 -0.12 -0.55 8.43 8.28 1hq6A1 GLY 36 HA2 -0.19 0.15 0.78 -0.51 4.01 4.24 1hq6A1 GLY 36 HA3 -0.13 -0.09 0.12 -0.51 4.01 3.40 1hq6A1 TYR 37 H -0.42 0.28 0.15 -0.55 8.29 7.74 1hq6A1 TYR 37 HA -0.03 0.15 0.76 -0.75 4.56 4.69 1hq6A1 TYR 37 HB2 -0.22 0.03 0.00 -0.04 3.06 2.83 1hq6A1 TYR 37 HB3 -0.63 0.05 -0.21 -0.04 2.98 2.15 1hq6A1 TYR 37 HD2 -0.86 0.02 -0.30 -0.04 7.15 5.96 1hq6A1 TYR 37 HE2 -0.20 0.00 -0.06 -0.04 6.85 6.55 1hq6A1 VAL 38 H 0.11 0.26 0.18 -0.55 8.24 8.25 1hq6A1 VAL 38 HA 0.08 0.12 0.89 -0.75 4.13 4.46 1hq6A1 VAL 38 HB 0.05 -0.00 0.12 -0.04 2.12 2.24 1hq6A1 VAL 38 HG13 0.03 0.00 -0.03 -0.04 0.97 0.94 1hq6A1 VAL 38 HG23 0.02 -0.00 -0.17 -0.04 0.95 0.76 1hq6A1 THR 39 H 0.06 0.21 0.18 -0.55 8.28 8.18 1hq6A1 THR 39 HA 0.00 0.17 0.88 -0.75 4.39 4.69 1hq6A1 THR 39 HB -0.02 -0.01 -0.19 -0.04 4.32 4.06 1hq6A1 THR 39 HG23 0.04 -0.00 -0.07 -0.04 1.22 1.14 1hq6A1 GLY 40 H -0.01 0.27 0.21 -0.55 8.43 8.35 1hq6A1 GLY 40 HA2 0.01 0.13 0.65 -0.51 4.01 4.29 1hq6A1 GLY 40 HA3 0.01 0.05 0.25 -0.51 4.01 3.81 1hq6A1 LEU 41 H 0.01 0.21 0.13 -0.55 8.37 8.17 1hq6A1 LEU 41 HA -0.00 0.21 1.02 -0.75 4.35 4.81 1hq6A1 LEU 41 HB2 0.00 -0.02 0.15 -0.04 1.64 1.73 1hq6A1 LEU 41 HB3 0.00 0.02 -0.06 -0.04 1.64 1.56 1hq6A1 LEU 41 HG -0.00 0.05 -0.08 -0.04 1.64 1.57 1hq6A1 LEU 41 HD13 0.00 -0.02 -0.21 -0.04 0.93 0.66 1hq6A1 LEU 41 HD23 0.00 0.00 -0.03 -0.04 0.89 0.82 1hq6A1 LYS 42 H -0.00 0.26 0.12 -0.55 8.42 8.24 1hq6A1 LYS 42 HA 0.00 0.18 0.95 -0.75 4.32 4.71 1hq6A1 LYS 42 HB2 0.00 0.00 -0.12 -0.04 1.87 1.72 1hq6A1 LYS 42 HB3 -0.01 -0.02 0.09 -0.04 1.79 1.82 1hq6A1 LYS 42 HG2 0.00 -0.06 -0.37 -0.04 1.46 0.99 1hq6A1 LYS 42 HG3 0.01 0.00 -0.06 -0.04 1.46 1.37 1hq6A1 LYS 42 HD2 0.01 0.04 -0.02 -0.04 1.69 1.67 1hq6A1 LYS 42 HD3 -0.01 -0.07 -0.04 -0.04 1.68 1.52 1hq6A1 LYS 42 HE2 -0.00 0.11 0.03 -0.04 2.99 3.08 1hq6A1 LYS 42 HE3 0.00 -0.15 -0.15 -0.04 2.99 2.65 1hq6A1 VAL 43 H 0.00 0.33 0.11 -0.55 8.24 8.13 1hq6A1 VAL 43 HA -0.00 0.17 0.75 -0.75 4.13 4.29 1hq6A1 VAL 43 HB 0.00 0.01 -0.01 -0.04 2.12 2.08 1hq6A1 VAL 43 HG13 -0.00 0.00 -0.05 -0.04 0.97 0.88 1hq6A1 VAL 43 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92 1hq6A1 ASP 44 H 0.00 0.30 0.10 -0.55 8.40 8.25 1hq6A1 ASP 44 HA 0.01 0.08 0.47 -0.75 4.63 4.43 1hq6A1 ASP 44 HB2 0.01 -0.02 -0.22 -0.04 2.71 2.44 1hq6A1 ASP 44 HB3 0.01 0.05 -0.14 -0.04 2.70 2.58 1hq6A1 ALA 45 H 0.01 0.27 0.13 -0.55 8.40 8.26 1hq6A1 ALA 45 HA 0.00 0.14 0.96 -0.75 4.34 4.69 1hq6A1 ALA 45 HB3 0.00 0.01 -0.02 -0.04 1.41 1.37 1hq6A1 GLY 46 H 0.01 0.27 0.19 -0.55 8.43 8.34 1hq6A1 GLY 46 HA2 0.01 0.18 0.79 -0.51 4.01 4.47 1hq6A1 GLY 46 HA3 0.01 0.05 0.05 -0.51 4.01 3.61 1hq6A1 VAL 47 H 0.01 0.30 0.13 -0.55 8.24 8.13 1hq6A1 VAL 47 HA 0.00 0.14 0.74 -0.75 4.13 4.26 1hq6A1 VAL 47 HB 0.00 0.00 -0.29 -0.04 2.12 1.79 1hq6A1 VAL 47 HG13 0.00 -0.00 -0.08 -0.04 0.97 0.85 1hq6A1 VAL 47 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 1hq6A1 ARG 48 H 0.00 0.32 0.10 -0.55 8.46 8.33 1hq6A1 ARG 48 HA 0.01 0.21 0.21 -0.75 4.34 4.00 1hq6A1 ARG 48 HB2 0.00 0.03 0.13 -0.04 1.90 2.02 1hq6A1 ARG 48 HB3 0.01 0.12 0.26 -0.04 1.80 2.14 1hq6A1 ARG 48 HG2 0.00 -0.02 0.12 -0.04 1.67 1.73 1hq6A1 ARG 48 HG3 0.00 0.00 0.06 -0.04 1.67 1.70 1hq6A1 ARG 48 HD2 0.00 0.00 -0.04 -0.04 3.22 3.15 1hq6A1 ARG 48 HD3 0.01 0.04 -0.21 -0.04 3.22 3.01 1hq6A1 ARG 64 HA 0.02 0.03 0.15 -0.75 4.34 3.79 1hq6A1 ARG 64 HB2 0.01 -0.10 0.21 -0.04 1.90 1.98 1hq6A1 ARG 64 HB3 0.01 0.02 -0.12 -0.04 1.80 1.67 1hq6A1 ARG 64 HG2 0.01 0.01 -0.00 -0.04 1.67 1.65 1hq6A1 ARG 64 HG3 0.01 0.00 -1.29 -0.04 1.67 0.35 1hq6A1 ARG 64 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1hq6A1 ARG 64 HD3 0.01 0.00 -0.15 -0.04 3.22 3.05 1hq6A1 ALA 65 H 0.01 0.12 0.01 -0.55 8.40 7.99 1hq6A1 ALA 65 HA 0.01 -0.00 0.16 -0.75 4.34 3.75 1hq6A1 ALA 65 HB3 0.00 0.02 0.08 -0.04 1.41 1.48 1hq6A1 GLU 66 H 0.00 0.07 -0.12 -0.55 8.60 8.01 1hq6A1 GLU 66 HA -0.00 0.01 0.14 -0.75 4.29 3.68 1hq6A1 GLU 66 HB2 -0.03 0.14 -0.16 -0.04 2.09 2.00 1hq6A1 GLU 66 HB3 -0.04 -0.01 0.13 -0.04 1.99 2.03 1hq6A1 GLU 66 HG2 -0.01 0.03 -0.02 -0.04 2.34 2.30 1hq6A1 GLU 66 HG3 -0.03 0.05 0.02 -0.04 2.34 2.34 1hq6A1 THR 67 H 0.05 0.33 -0.64 -0.55 8.28 7.47 1hq6A1 THR 67 HA 0.24 0.09 0.69 -0.75 4.39 4.66 1hq6A1 THR 67 HB 0.13 -0.09 0.02 -0.04 4.32 4.35 1hq6A1 THR 67 HG23 0.20 -0.03 -0.15 -0.04 1.22 1.19 1hq6A1 LYS 68 H 0.05 0.62 -0.11 -0.55 8.42 8.42 1hq6A1 LYS 68 HA 0.04 0.02 0.46 -0.75 4.32 4.09 1hq6A1 LYS 68 HB2 0.03 0.06 -0.01 -0.04 1.87 1.90 1hq6A1 LYS 68 HB3 0.03 -0.10 -0.10 -0.04 1.79 1.58 1hq6A1 LYS 68 HG2 0.02 -0.04 -0.05 -0.04 1.46 1.35 1hq6A1 LYS 68 HG3 0.02 0.16 -0.11 -0.04 1.46 1.49 1hq6A1 LYS 68 HD2 0.01 -0.13 -0.24 -0.04 1.69 1.28 1hq6A1 LYS 68 HD3 0.02 -0.09 -0.24 -0.04 1.68 1.33 1hq6A1 LYS 68 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1hq6A1 LYS 68 HE3 0.01 0.12 0.07 -0.04 2.99 3.15 1hq6A1 ASN 69 H 0.04 0.05 0.10 -0.55 8.53 8.17 1hq6A1 ASN 69 HA 0.03 -0.03 0.33 -0.75 4.76 4.34 1hq6A1 ASN 69 HB2 0.03 0.19 -0.21 -0.04 2.88 2.85 1hq6A1 ASN 69 HB3 0.03 -0.06 0.20 -0.04 2.79 2.92 1hq6A1 ASN 69 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 1hq6A1 ASN 69 HD22 0.02 0.04 -0.02 -0.04 7.74 7.73 1hq6A1 ALA 70 H 0.04 0.09 0.15 -0.55 8.40 8.13 1hq6A1 ALA 70 HA 0.07 -0.05 0.15 -0.75 4.34 3.76 1hq6A1 ALA 70 HB3 0.03 -0.01 0.03 -0.04 1.41 1.42 1hq6A1 TYR 71 H 0.19 0.04 0.13 -0.55 8.29 8.09 1hq6A1 TYR 71 HA 0.01 0.29 0.26 -0.75 4.56 4.36 1hq6A1 TYR 71 HB2 0.02 0.09 0.09 -0.04 3.06 3.22 1hq6A1 TYR 71 HB3 0.04 -0.10 0.19 -0.04 2.98 3.06 1hq6A1 TYR 71 HD2 0.03 0.06 -0.02 -0.04 7.15 7.19 1hq6A1 TYR 71 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.77 1hq6A1 ILE 72 H -0.12 0.57 0.22 -0.55 8.25 8.38 1hq6A1 ILE 72 HA -0.17 0.03 0.83 -0.75 4.18 4.11 1hq6A1 ILE 72 HB -0.11 -0.06 0.05 -0.04 1.89 1.73 1hq6A1 ILE 72 HG12 -0.06 0.19 0.19 -0.04 1.49 1.77 1hq6A1 ILE 72 HG13 -0.11 0.02 0.25 -0.04 1.21 1.33 1hq6A1 ILE 72 HG23 -0.04 0.01 -0.09 -0.04 0.93 0.76 1hq6A1 ILE 72 HD13 -0.05 -0.04 0.02 -0.04 0.88 0.77 1hq6A1 GLY 73 H -0.48 0.19 -0.19 -0.55 8.43 7.39 1hq6A1 GLY 73 HA2 -1.41 0.06 0.10 -0.51 4.01 2.25 1hq6A1 GLY 73 HA3 -0.48 -0.06 0.27 -0.51 4.01 3.23 1hq6A1 GLN 74 H -0.14 0.14 0.01 -0.55 8.47 7.93 1hq6A1 GLN 74 HA -0.08 0.15 0.66 -0.75 4.36 4.34 1hq6A1 GLN 74 HB2 -0.07 -0.02 0.22 -0.04 2.15 2.24 1hq6A1 GLN 74 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 1hq6A1 GLN 74 HG2 0.02 0.06 -0.05 -0.04 2.40 2.39 1hq6A1 GLN 74 HG3 0.04 -0.08 -0.01 -0.04 2.39 2.30 1hq6A1 GLN 74 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 1hq6A1 GLN 74 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 1hq6A1 ILE 75 H -0.10 0.41 -0.07 -0.55 8.25 7.93 1hq6A1 ILE 75 HA -0.09 0.09 0.65 -0.75 4.18 4.07 1hq6A1 ILE 75 HB -0.13 0.08 -0.44 -0.04 1.89 1.35 1hq6A1 ILE 75 HG12 -0.09 -0.01 -0.16 -0.04 1.49 1.19 1hq6A1 ILE 75 HG13 -0.08 0.00 -0.03 -0.04 1.21 1.06 1hq6A1 ILE 75 HG23 -0.07 0.01 -0.32 -0.04 0.93 0.50 1hq6A1 ILE 75 HD13 -0.14 0.05 -0.28 -0.04 0.88 0.46 1hq6A1 ASN 76 H -0.06 0.20 0.10 -0.55 8.53 8.23 1hq6A1 ASN 76 HA -0.04 0.16 0.82 -0.75 4.76 4.95 1hq6A1 ASN 76 HB2 -0.04 -0.03 0.15 -0.04 2.88 2.91 1hq6A1 ASN 76 HB3 -0.03 0.05 -0.01 -0.04 2.79 2.76 1hq6A1 ASN 76 HD21 -0.04 0.01 -0.06 -0.04 7.03 6.91 1hq6A1 ASN 76 HD22 -0.05 -0.02 0.01 -0.04 7.74 7.64 1hq6A1 MET 77 H -0.03 0.17 0.09 -0.55 8.47 8.15 1hq6A1 MET 77 HA -0.03 0.21 0.99 -0.75 4.52 4.93 1hq6A1 MET 77 HB2 -0.03 0.05 0.06 -0.04 2.15 2.19 1hq6A1 MET 77 HB3 -0.04 0.01 -0.08 -0.04 2.03 1.88 1hq6A1 MET 77 HG2 -0.03 0.00 0.02 -0.04 2.63 2.58 1hq6A1 MET 77 HG3 -0.03 -0.03 -0.13 -0.04 2.56 2.34 1hq6A1 MET 77 HE3 -0.04 0.01 -0.03 -0.04 2.10 2.00 1hq6A1 THR 78 H -0.02 0.28 0.19 -0.55 8.28 8.17 1hq6A1 THR 78 HA -0.02 0.13 0.66 -0.75 4.39 4.40 1hq6A1 THR 78 HB -0.01 0.03 -0.01 -0.04 4.32 4.29 1hq6A1 THR 78 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.06 1hq6A1 THR 79 H -0.01 0.16 0.10 -0.55 8.28 7.97 1hq6A1 THR 79 HA -0.02 0.12 0.77 -0.75 4.39 4.50 1hq6A1 THR 79 HB -0.01 -0.02 0.06 -0.04 4.32 4.31 1hq6A1 THR 79 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 1hq6A1 ALA 80 H -0.02 0.23 0.23 -0.55 8.40 8.29 1hq6A1 ALA 80 HA -0.01 0.12 0.77 -0.75 4.34 4.46 1hq6A1 ALA 80 HB3 -0.03 0.02 0.03 -0.04 1.41 1.38 1hq6A1 SER 81 H -0.01 0.12 0.03 -0.55 8.46 8.05 1hq6A1 SER 81 HA -0.01 0.20 0.59 -0.75 4.49 4.51 1hq6A1 SER 81 HB2 -0.01 0.02 0.00 -0.04 3.95 3.93 1hq6A1 SER 81 HB3 -0.01 0.07 -0.23 -0.04 3.93 3.72