============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 17 0.840 9.517 26.255 27.945 -99.200 -91.000 TYR 29 0.840 10.817 35.313 20.787 -99.200 -91.000 HIS 32 0.900 4.862 37.454 26.114 -99.200 -91.000 TYR 44 0.840 -0.380 22.403 28.748 -99.200 -91.000 PHE 57 1.000 9.875 22.703 23.774 -99.200 -91.000 TRP 67 1.040 4.759 32.954 24.666 -99.200 -91.000 TRP6 67 1.020 6.693 33.615 23.496 -99.200 -91.000 TRP 71 1.040 0.073 30.999 23.065 -99.200 -91.000 TRP6 71 1.020 -1.455 32.419 21.984 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hlqA1 ALA 1 HA 0.01 -0.12 0.15 -0.75 4.34 3.63 1hlqA1 ALA 1 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.31 1hlqA1 ALA 2 H 0.01 0.06 -0.02 -0.55 8.40 7.90 1hlqA1 ALA 2 HA 0.01 0.20 0.74 -0.75 4.34 4.54 1hlqA1 ALA 2 HB3 0.01 0.04 -0.15 -0.04 1.41 1.27 1hlqA1 PRO 3 HA 0.01 0.00 0.44 -0.51 4.44 4.38 1hlqA1 PRO 3 HB2 0.00 0.01 -0.03 -0.04 2.28 2.22 1hlqA1 PRO 3 HB3 0.00 0.00 0.07 -0.04 2.02 2.05 1hlqA1 PRO 3 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 1hlqA1 PRO 3 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 1hlqA1 PRO 3 HD2 0.01 0.34 0.28 -0.04 3.68 4.27 1hlqA1 PRO 3 HD3 0.01 0.14 0.24 -0.04 3.65 4.00 1hlqA1 LEU 4 H 0.01 0.07 0.16 -0.55 8.37 8.07 1hlqA1 LEU 4 HA -0.01 0.16 0.61 -0.75 4.35 4.35 1hlqA1 LEU 4 HB2 0.01 -0.06 0.09 -0.04 1.64 1.64 1hlqA1 LEU 4 HB3 0.02 0.06 0.04 -0.04 1.64 1.72 1hlqA1 LEU 4 HG 0.02 0.02 0.03 -0.04 1.64 1.67 1hlqA1 LEU 4 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.90 1hlqA1 LEU 4 HD23 0.04 -0.02 -0.19 -0.04 0.89 0.68 1hlqA1 VAL 5 H -0.13 0.61 0.32 -0.55 8.24 8.49 1hlqA1 VAL 5 HA -0.12 0.01 0.48 -0.75 4.13 3.75 1hlqA1 VAL 5 HB -0.64 -0.06 0.08 -0.04 2.12 1.45 1hlqA1 VAL 5 HG13 -0.72 -0.03 -0.22 -0.04 0.97 -0.04 1hlqA1 VAL 5 HG23 -0.56 0.04 -0.10 -0.04 0.95 0.29 1hlqA1 ALA 6 H -0.03 0.11 0.20 -0.55 8.40 8.13 1hlqA1 ALA 6 HA 0.04 0.19 0.82 -0.75 4.34 4.63 1hlqA1 ALA 6 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1hlqA1 GLU 7 H 0.08 0.20 0.11 -0.55 8.60 8.44 1hlqA1 GLU 7 HA 0.19 0.13 0.29 -0.75 4.29 4.15 1hlqA1 GLU 7 HB2 0.06 -0.04 0.08 -0.04 2.09 2.15 1hlqA1 GLU 7 HB3 0.08 0.13 0.07 -0.04 1.99 2.23 1hlqA1 GLU 7 HG2 0.08 0.18 -0.01 -0.04 2.34 2.55 1hlqA1 GLU 7 HG3 0.10 -0.06 0.04 -0.04 2.34 2.38 1hlqA1 THR 8 H 0.05 -0.02 -0.33 -0.55 8.28 7.44 1hlqA1 THR 8 HA 0.06 0.21 0.68 -0.75 4.39 4.59 1hlqA1 THR 8 HB 0.03 0.02 0.06 -0.04 4.32 4.39 1hlqA1 THR 8 HG23 0.03 0.01 -0.03 -0.04 1.22 1.19 1hlqA1 ASP 9 H 0.05 0.40 -0.29 -0.55 8.40 8.02 1hlqA1 ASP 9 HA 0.04 0.08 0.53 -0.75 4.63 4.52 1hlqA1 ASP 9 HB2 0.06 0.09 0.15 -0.04 2.71 2.96 1hlqA1 ASP 9 HB3 0.07 -0.09 0.08 -0.04 2.70 2.72 1hlqA1 ALA 10 H 0.05 0.15 0.19 -0.55 8.40 8.24 1hlqA1 ALA 10 HA 0.05 0.15 0.30 -0.75 4.34 4.09 1hlqA1 ALA 10 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1hlqA1 ASN 11 H 0.07 0.07 -0.10 -0.55 8.53 8.03 1hlqA1 ASN 11 HA 0.02 0.13 0.44 -0.75 4.76 4.59 1hlqA1 ASN 11 HB2 -0.15 0.11 0.07 -0.04 2.88 2.87 1hlqA1 ASN 11 HB3 -0.03 0.02 0.09 -0.04 2.79 2.82 1hlqA1 ASN 11 HD21 0.08 -0.00 0.03 -0.04 7.03 7.10 1hlqA1 ASN 11 HD22 -0.10 0.08 0.06 -0.04 7.74 7.74 1hlqA1 ALA 12 H 0.20 0.04 -0.40 -0.55 8.40 7.68 1hlqA1 ALA 12 HA 0.42 0.00 0.40 -0.75 4.34 4.41 1hlqA1 ALA 12 HB3 0.11 0.03 0.00 -0.04 1.41 1.51 1hlqA1 LYS 13 H 0.12 0.61 -0.12 -0.55 8.42 8.48 1hlqA1 LYS 13 HA 0.13 0.05 0.39 -0.75 4.32 4.14 1hlqA1 LYS 13 HB2 0.08 0.05 0.10 -0.04 1.87 2.06 1hlqA1 LYS 13 HB3 0.08 -0.04 0.04 -0.04 1.79 1.83 1hlqA1 LYS 13 HG2 0.08 0.03 0.10 -0.04 1.46 1.64 1hlqA1 LYS 13 HG3 0.08 0.10 -0.08 -0.04 1.46 1.52 1hlqA1 LYS 13 HD2 0.05 -0.02 -0.05 -0.04 1.69 1.63 1hlqA1 LYS 13 HD3 0.05 -0.04 0.01 -0.04 1.68 1.67 1hlqA1 LYS 13 HE2 0.05 -0.02 0.03 -0.04 2.99 3.00 1hlqA1 LYS 13 HE3 0.05 -0.08 0.13 -0.04 2.99 3.04 1hlqA1 SER 14 H 0.09 0.42 -0.27 -0.55 8.46 8.16 1hlqA1 SER 14 HA 0.08 0.03 0.40 -0.75 4.49 4.24 1hlqA1 SER 14 HB2 0.04 0.03 0.12 -0.04 3.95 4.10 1hlqA1 SER 14 HB3 0.03 0.09 0.10 -0.04 3.93 4.11 1hlqA1 LEU 15 H 0.13 0.33 -0.39 -0.55 8.37 7.90 1hlqA1 LEU 15 HA 0.05 0.21 0.86 -0.75 4.35 4.71 1hlqA1 LEU 15 HB2 0.20 0.08 0.11 -0.04 1.64 1.98 1hlqA1 LEU 15 HB3 0.00 -0.28 0.18 -0.04 1.64 1.50 1hlqA1 LEU 15 HG -0.02 0.06 -0.12 -0.04 1.64 1.52 1hlqA1 LEU 15 HD13 -0.17 -0.02 -0.05 -0.04 0.93 0.65 1hlqA1 LEU 15 HD23 -0.05 -0.00 -0.03 -0.04 0.89 0.77 1hlqA1 GLY 16 H 0.18 0.45 -0.21 -0.55 8.43 8.31 1hlqA1 GLY 16 HA2 0.25 0.05 0.34 -0.51 4.01 4.13 1hlqA1 GLY 16 HA3 0.26 0.01 0.39 -0.51 4.01 4.16 1hlqA1 TYR 17 H 0.26 0.42 -0.13 -0.55 8.29 8.29 1hlqA1 TYR 17 HA 0.05 0.27 0.63 -0.75 4.56 4.75 1hlqA1 TYR 17 HB2 0.07 -0.05 0.04 -0.04 3.06 3.07 1hlqA1 TYR 17 HB3 0.01 -0.08 0.04 -0.04 2.98 2.91 1hlqA1 TYR 17 HD2 -0.11 -0.03 -0.31 -0.04 7.15 6.66 1hlqA1 TYR 17 HE2 -0.11 -0.01 -0.19 -0.04 6.85 6.50 1hlqA1 VAL 18 H -0.43 0.66 0.40 -0.55 8.24 8.32 1hlqA1 VAL 18 HA -0.25 0.15 0.82 -0.75 4.13 4.09 1hlqA1 VAL 18 HB -0.12 -0.15 -0.06 -0.04 2.12 1.74 1hlqA1 VAL 18 HG13 -0.02 0.09 -0.23 -0.04 0.97 0.78 1hlqA1 VAL 18 HG23 -0.00 -0.00 -0.21 -0.04 0.95 0.70 1hlqA1 ALA 19 H -0.20 0.20 0.11 -0.55 8.40 7.96 1hlqA1 ALA 19 HA -0.22 0.04 0.52 -0.75 4.34 3.92 1hlqA1 ALA 19 HB3 0.00 0.02 0.11 -0.04 1.41 1.51 1hlqA1 ASP 20 H -0.12 0.15 -0.40 -0.55 8.40 7.48 1hlqA1 ASP 20 HA -0.04 0.22 0.62 -0.75 4.63 4.68 1hlqA1 ASP 20 HB2 -0.04 0.03 -0.19 -0.04 2.71 2.47 1hlqA1 ASP 20 HB3 -0.05 -0.01 0.03 -0.04 2.70 2.63 1hlqA1 THR 21 H -0.01 0.89 0.30 -0.55 8.28 8.91 1hlqA1 THR 21 HA -0.02 0.01 0.31 -0.75 4.39 3.94 1hlqA1 THR 21 HB 0.08 0.14 0.09 -0.04 4.32 4.60 1hlqA1 THR 21 HG23 -0.04 -0.00 0.01 -0.04 1.22 1.15 1hlqA1 THR 22 H -0.05 0.05 -0.37 -0.55 8.28 7.37 1hlqA1 THR 22 HA -0.06 0.16 0.45 -0.75 4.39 4.18 1hlqA1 THR 22 HB -0.05 0.03 0.16 -0.04 4.32 4.42 1hlqA1 THR 22 HG23 -0.04 -0.00 0.02 -0.04 1.22 1.15 1hlqA1 LYS 23 H -0.12 0.41 -0.49 -0.55 8.42 7.67 1hlqA1 LYS 23 HA -0.10 0.17 0.78 -0.75 4.32 4.42 1hlqA1 LYS 23 HB2 -0.07 0.02 0.05 -0.04 1.87 1.83 1hlqA1 LYS 23 HB3 -0.06 -0.04 0.14 -0.04 1.79 1.78 1hlqA1 LYS 23 HG2 -0.05 0.11 -0.06 -0.04 1.46 1.41 1hlqA1 LYS 23 HG3 -0.05 -0.10 -0.32 -0.04 1.46 0.94 1hlqA1 LYS 23 HD2 -0.04 -0.08 -0.02 -0.04 1.69 1.51 1hlqA1 LYS 23 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.61 1hlqA1 LYS 23 HE2 -0.03 -0.04 -0.07 -0.04 2.99 2.81 1hlqA1 LYS 23 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.87 1hlqA1 ALA 24 H -0.32 0.33 -0.12 -0.55 8.40 7.74 1hlqA1 ALA 24 HA -0.17 0.03 0.39 -0.75 4.34 3.83 1hlqA1 ALA 24 HB3 -1.15 0.02 -0.01 -0.04 1.41 0.23 1hlqA1 ASP 25 H 0.03 0.18 0.10 -0.55 8.40 8.17 1hlqA1 ASP 25 HA -0.07 0.08 0.61 -0.75 4.63 4.50 1hlqA1 ASP 25 HB2 0.06 0.06 0.13 -0.04 2.71 2.92 1hlqA1 ASP 25 HB3 0.17 0.05 0.24 -0.04 2.70 3.13 1hlqA1 LYS 26 H -0.15 0.30 0.10 -0.55 8.42 8.12 1hlqA1 LYS 26 HA -0.12 0.47 0.15 -0.75 4.32 4.07 1hlqA1 LYS 26 HB2 -0.09 -0.11 0.01 -0.04 1.87 1.63 1hlqA1 LYS 26 HB3 -0.06 0.05 -0.05 -0.04 1.79 1.70 1hlqA1 LYS 26 HG2 -0.12 0.13 -0.17 -0.04 1.46 1.26 1hlqA1 LYS 26 HG3 -0.27 0.06 -0.11 -0.04 1.46 1.10 1hlqA1 LYS 26 HD2 -0.07 -0.06 -0.04 -0.04 1.69 1.48 1hlqA1 LYS 26 HD3 -0.04 0.00 -0.05 -0.04 1.68 1.55 1hlqA1 LYS 26 HE2 0.03 -0.04 -0.10 -0.04 2.99 2.84 1hlqA1 LYS 26 HE3 -0.02 -0.09 -0.03 -0.04 2.99 2.80 1hlqA1 THR 27 H -0.07 -0.05 -0.30 -0.55 8.28 7.32 1hlqA1 THR 27 HA -0.04 0.14 0.56 -0.75 4.39 4.30 1hlqA1 THR 27 HB -0.06 -0.07 0.06 -0.04 4.32 4.22 1hlqA1 THR 27 HG23 -0.04 0.00 -0.07 -0.04 1.22 1.07 1hlqA1 LYS 28 H -0.13 -0.00 -0.14 -0.55 8.42 7.59 1hlqA1 LYS 28 HA -0.19 0.04 0.41 -0.75 4.32 3.82 1hlqA1 LYS 28 HB2 -0.23 -0.11 0.09 -0.04 1.87 1.57 1hlqA1 LYS 28 HB3 -0.59 0.07 0.11 -0.04 1.79 1.34 1hlqA1 LYS 28 HG2 -1.06 0.07 -0.13 -0.04 1.46 0.30 1hlqA1 LYS 28 HG3 -0.31 -0.03 0.09 -0.04 1.46 1.17 1hlqA1 LYS 28 HD2 -0.35 0.00 -0.00 -0.04 1.69 1.30 1hlqA1 LYS 28 HD3 -0.19 -0.00 -0.00 -0.04 1.68 1.44 1hlqA1 LYS 28 HE2 -0.10 -0.02 0.02 -0.04 2.99 2.85 1hlqA1 LYS 28 HE3 -0.11 -0.04 0.03 -0.04 2.99 2.83 1hlqA1 TYR 29 H -0.06 0.37 -0.14 -0.55 8.29 7.91 1hlqA1 TYR 29 HA 0.10 0.19 0.66 -0.75 4.56 4.76 1hlqA1 TYR 29 HB2 -0.03 -0.00 0.08 -0.04 3.06 3.07 1hlqA1 TYR 29 HB3 0.32 -0.05 0.03 -0.04 2.98 3.23 1hlqA1 TYR 29 HD2 0.15 0.03 -0.02 -0.04 7.15 7.28 1hlqA1 TYR 29 HE2 0.17 -0.01 -0.01 -0.04 6.85 6.95 1hlqA1 PRO 30 HA 0.02 0.13 -0.12 -0.51 4.44 3.97 1hlqA1 PRO 30 HB2 0.02 -0.13 0.04 -0.04 2.28 2.18 1hlqA1 PRO 30 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 1hlqA1 PRO 30 HG2 0.05 -0.09 0.01 -0.04 2.03 1.96 1hlqA1 PRO 30 HG3 0.02 -0.06 0.03 -0.04 2.03 1.97 1hlqA1 PRO 30 HD2 0.08 0.00 -0.03 -0.04 3.68 3.69 1hlqA1 PRO 30 HD3 -0.00 0.19 -0.40 -0.04 3.65 3.39 1hlqA1 LYS 31 H 0.14 0.07 -0.16 -0.55 8.42 7.92 1hlqA1 LYS 31 HA 0.04 0.06 0.80 -0.75 4.32 4.46 1hlqA1 LYS 31 HB2 0.16 0.02 0.04 -0.04 1.87 2.06 1hlqA1 LYS 31 HB3 0.11 -0.10 0.12 -0.04 1.79 1.88 1hlqA1 LYS 31 HG2 0.06 -0.02 -0.01 -0.04 1.46 1.45 1hlqA1 LYS 31 HG3 0.08 0.00 -0.07 -0.04 1.46 1.44 1hlqA1 LYS 31 HD2 0.11 0.02 -0.00 -0.04 1.69 1.78 1hlqA1 LYS 31 HD3 0.09 -0.04 0.01 -0.04 1.68 1.70 1hlqA1 LYS 31 HE2 0.06 0.02 -0.02 -0.04 2.99 3.01 1hlqA1 LYS 31 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.98 1hlqA1 HIS 32 H 0.13 1.44 0.11 -0.55 8.41 9.54 1hlqA1 HIS 32 HA -0.13 -0.14 0.49 -0.75 4.63 4.10 1hlqA1 HIS 32 HB2 -0.76 -0.11 0.03 -0.04 3.26 2.39 1hlqA1 HIS 32 HB3 -0.33 0.47 -0.01 -0.04 3.20 3.29 1hlqA1 HIS 32 HD2 -3.12 -0.08 -0.04 -0.04 6.97 3.68 1hlqA1 HIS 32 HE1 -0.35 -0.11 -0.26 -0.04 7.75 6.99 1hlqA1 THR 33 H -0.87 0.17 0.26 -0.55 8.28 7.29 1hlqA1 THR 33 HA -0.42 0.32 0.78 -0.75 4.39 4.32 1hlqA1 THR 33 HB -0.24 -0.11 0.13 -0.04 4.32 4.06 1hlqA1 THR 33 HG23 -0.16 0.08 -0.15 -0.04 1.22 0.95 1hlqA1 LYS 34 H -0.27 0.19 0.11 -0.55 8.42 7.89 1hlqA1 LYS 34 HA -0.28 0.18 0.29 -0.75 4.32 3.76 1hlqA1 LYS 34 HB2 -0.11 0.04 0.08 -0.04 1.87 1.84 1hlqA1 LYS 34 HB3 -0.13 0.00 0.06 -0.04 1.79 1.69 1hlqA1 LYS 34 HG2 -0.08 0.00 0.01 -0.04 1.46 1.35 1hlqA1 LYS 34 HG3 -0.07 -0.04 -0.01 -0.04 1.46 1.29 1hlqA1 LYS 34 HD2 -0.05 0.00 0.00 -0.04 1.69 1.60 1hlqA1 LYS 34 HD3 -0.05 0.04 0.01 -0.04 1.68 1.63 1hlqA1 LYS 34 HE2 -0.06 -0.00 -0.03 -0.04 2.99 2.85 1hlqA1 LYS 34 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.90 1hlqA1 ASP 35 H -0.29 0.03 -0.44 -0.55 8.40 7.16 1hlqA1 ASP 35 HA -0.12 0.10 0.53 -0.75 4.63 4.38 1hlqA1 ASP 35 HB2 -0.19 0.00 -0.02 -0.04 2.71 2.46 1hlqA1 ASP 35 HB3 -0.09 0.01 0.00 -0.04 2.70 2.58 1hlqA1 GLN 36 H -0.54 0.46 -0.22 -0.55 8.47 7.63 1hlqA1 GLN 36 HA -0.95 0.06 0.73 -0.75 4.36 3.44 1hlqA1 GLN 36 HB2 -0.69 0.12 0.20 -0.04 2.15 1.75 1hlqA1 GLN 36 HB3 -1.70 -0.06 -0.03 -0.04 2.02 0.20 1hlqA1 GLN 36 HG2 -2.53 -0.01 -0.07 -0.04 2.40 -0.25 1hlqA1 GLN 36 HG3 -0.82 -0.10 0.00 -0.04 2.39 1.42 1hlqA1 GLN 36 HE21 0.02 0.20 -0.00 -0.04 6.97 7.15 1hlqA1 GLN 36 HE22 -0.26 -0.08 -0.00 -0.04 7.69 7.30 1hlqA1 SER 37 H 0.21 0.23 0.15 -0.55 8.46 8.50 1hlqA1 SER 37 HA 0.21 0.36 0.68 -0.75 4.49 4.99 1hlqA1 SER 37 HB2 0.04 -0.00 0.13 -0.04 3.95 4.08 1hlqA1 SER 37 HB3 0.02 0.12 -0.14 -0.04 3.93 3.89 1hlqA1 CYS 38 H 0.07 0.46 0.03 -0.55 8.50 8.51 1hlqA1 CYS 38 HA 0.10 -0.06 0.31 -0.75 4.58 4.17 1hlqA1 CYS 38 HB2 -0.32 0.07 0.01 -0.04 2.97 2.68 1hlqA1 CYS 38 HB3 -0.33 -0.07 -0.09 -0.04 2.97 2.44 1hlqA1 SER 39 H -0.11 0.52 -0.06 -0.55 8.46 8.26 1hlqA1 SER 39 HA -0.15 0.08 0.30 -0.75 4.49 3.96 1hlqA1 SER 39 HB2 0.03 0.03 0.01 -0.04 3.95 3.99 1hlqA1 SER 39 HB3 -0.07 -0.05 0.03 -0.04 3.93 3.79 1hlqA1 THR 40 H 0.22 0.28 -0.40 -0.55 8.28 7.83 1hlqA1 THR 40 HA 0.16 0.21 0.92 -0.75 4.39 4.93 1hlqA1 THR 40 HB 0.34 -0.06 0.23 -0.04 4.32 4.79 1hlqA1 THR 40 HG23 0.12 0.00 -0.05 -0.04 1.22 1.25 1hlqA1 CYS 41 H 0.15 0.49 -0.17 -0.55 8.50 8.42 1hlqA1 CYS 41 HA -0.61 0.19 0.71 -0.75 4.58 4.12 1hlqA1 CYS 41 HB2 0.08 0.07 0.01 -0.04 2.97 3.09 1hlqA1 CYS 41 HB3 0.06 0.11 0.21 -0.04 2.97 3.31 1hlqA1 ALA 42 H -0.38 0.68 0.31 -0.55 8.40 8.46 1hlqA1 ALA 42 HA -0.07 0.10 0.35 -0.75 4.34 3.97 1hlqA1 ALA 42 HB3 -0.15 -0.02 0.01 -0.04 1.41 1.20 1hlqA1 LEU 43 H -0.10 -0.04 -0.28 -0.55 8.37 7.40 1hlqA1 LEU 43 HA -0.03 0.18 0.69 -0.75 4.35 4.44 1hlqA1 LEU 43 HB2 -0.02 -0.05 -0.01 -0.04 1.64 1.52 1hlqA1 LEU 43 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.58 1hlqA1 LEU 43 HG -0.11 -0.05 -0.03 -0.04 1.64 1.41 1hlqA1 LEU 43 HD13 -0.07 -0.00 -0.05 -0.04 0.93 0.77 1hlqA1 LEU 43 HD23 -0.06 0.03 -0.10 -0.04 0.89 0.71 1hlqA1 TYR 44 H 0.13 0.22 -0.20 -0.55 8.29 7.89 1hlqA1 TYR 44 HA 0.02 -0.01 0.38 -0.75 4.56 4.20 1hlqA1 TYR 44 HB2 0.05 -0.05 0.12 -0.04 3.06 3.14 1hlqA1 TYR 44 HB3 0.03 0.21 0.10 -0.04 2.98 3.27 1hlqA1 TYR 44 HD2 0.05 0.09 -0.16 -0.04 7.15 7.08 1hlqA1 TYR 44 HE2 0.04 0.20 -0.30 -0.04 6.85 6.75 1hlqA1 GLN 45 H -0.33 0.58 0.31 -0.55 8.47 8.48 1hlqA1 GLN 45 HA -0.17 0.25 0.84 -0.75 4.36 4.54 1hlqA1 GLN 45 HB2 -0.15 -0.10 0.09 -0.04 2.15 1.94 1hlqA1 GLN 45 HB3 -0.11 -0.03 0.15 -0.04 2.02 1.98 1hlqA1 GLN 45 HG2 -0.06 0.07 -0.11 -0.04 2.40 2.26 1hlqA1 GLN 45 HG3 -0.05 0.14 -0.03 -0.04 2.39 2.40 1hlqA1 GLN 45 HE21 -0.03 -0.04 -0.06 -0.04 6.97 6.79 1hlqA1 GLN 45 HE22 -0.03 0.08 -0.03 -0.04 7.69 7.68 1hlqA1 GLY 46 H -1.80 0.12 -0.11 -0.55 8.43 6.09 1hlqA1 GLY 46 HA2 -0.27 0.08 0.43 -0.51 4.01 3.74 1hlqA1 GLY 46 HA3 -0.59 0.04 0.19 -0.51 4.01 3.13 1hlqA1 LYS 47 H -0.21 0.14 -0.44 -0.55 8.42 7.36 1hlqA1 LYS 47 HA 0.05 0.09 0.26 -0.75 4.32 3.97 1hlqA1 LYS 47 HB2 -0.01 0.08 -0.06 -0.04 1.87 1.84 1hlqA1 LYS 47 HB3 0.02 -0.05 0.18 -0.04 1.79 1.90 1hlqA1 LYS 47 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 1hlqA1 LYS 47 HG3 -0.06 0.09 -0.12 -0.04 1.46 1.34 1hlqA1 LYS 47 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1hlqA1 LYS 47 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 1hlqA1 LYS 47 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1hlqA1 LYS 47 HE3 -0.04 0.06 0.00 -0.04 2.99 2.97 1hlqA1 THR 48 H 0.05 0.09 0.23 -0.55 8.28 8.09 1hlqA1 THR 48 HA 0.10 0.19 0.70 -0.75 4.39 4.62 1hlqA1 THR 48 HB 0.05 -0.01 0.15 -0.04 4.32 4.47 1hlqA1 THR 48 HG23 0.04 -0.00 0.03 -0.04 1.22 1.24 1hlqA1 ALA 49 H 0.08 0.46 -0.06 -0.55 8.40 8.33 1hlqA1 ALA 49 HA 0.06 0.05 0.49 -0.75 4.34 4.19 1hlqA1 ALA 49 HB3 0.06 0.00 0.16 -0.04 1.41 1.59 1hlqA1 PRO 50 HA 0.07 0.08 0.44 -0.51 4.44 4.52 1hlqA1 PRO 50 HB2 0.04 -0.03 0.11 -0.04 2.28 2.36 1hlqA1 PRO 50 HB3 0.04 0.04 0.14 -0.04 2.02 2.20 1hlqA1 PRO 50 HG2 0.04 0.03 0.08 -0.04 2.03 2.14 1hlqA1 PRO 50 HG3 0.03 0.04 0.11 -0.04 2.03 2.17 1hlqA1 PRO 50 HD2 0.05 0.11 0.25 -0.04 3.68 4.05 1hlqA1 PRO 50 HD3 0.05 0.17 0.25 -0.04 3.65 4.08 1hlqA1 GLN 51 H 0.12 0.34 -0.22 -0.55 8.47 8.17 1hlqA1 GLN 51 HA 0.18 0.09 0.65 -0.75 4.36 4.53 1hlqA1 GLN 51 HB2 0.09 0.10 0.08 -0.04 2.15 2.37 1hlqA1 GLN 51 HB3 0.07 -0.02 -0.16 -0.04 2.02 1.86 1hlqA1 GLN 51 HG2 0.06 0.01 -0.19 -0.04 2.40 2.23 1hlqA1 GLN 51 HG3 0.04 0.00 -0.09 -0.04 2.39 2.31 1hlqA1 GLN 51 HE21 0.03 0.02 -0.03 -0.04 6.97 6.94 1hlqA1 GLN 51 HE22 0.03 -0.00 -0.13 -0.04 7.69 7.55 1hlqA1 GLY 52 H 0.22 0.58 0.31 -0.55 8.43 8.99 1hlqA1 GLY 52 HA2 0.01 0.10 0.32 -0.51 4.01 3.93 1hlqA1 GLY 52 HA3 -0.11 0.04 0.46 -0.51 4.01 3.89 1hlqA1 ALA 53 H -0.10 0.18 0.10 -0.55 8.40 8.03 1hlqA1 ALA 53 HA 0.03 0.18 0.66 -0.75 4.34 4.45 1hlqA1 ALA 53 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 1hlqA1 CYS 54 H 0.08 0.36 0.18 -0.55 8.50 8.57 1hlqA1 CYS 54 HA 0.08 0.32 0.71 -0.75 4.58 4.94 1hlqA1 CYS 54 HB2 0.22 0.05 -0.16 -0.04 2.97 3.04 1hlqA1 CYS 54 HB3 0.26 -0.02 -0.02 -0.04 2.97 3.15 1hlqA1 PRO 55 HA -0.02 0.09 0.27 -0.51 4.44 4.27 1hlqA1 PRO 55 HB2 -0.05 0.04 -0.01 -0.04 2.28 2.22 1hlqA1 PRO 55 HB3 -0.03 0.05 0.08 -0.04 2.02 2.08 1hlqA1 PRO 55 HG2 -0.03 -0.02 0.03 -0.04 2.03 1.96 1hlqA1 PRO 55 HG3 -0.03 0.12 0.07 -0.04 2.03 2.15 1hlqA1 PRO 55 HD2 0.03 0.06 0.13 -0.04 3.68 3.86 1hlqA1 PRO 55 HD3 -0.00 0.28 0.14 -0.04 3.65 4.03 1hlqA1 LEU 56 H -0.05 0.05 -0.45 -0.55 8.37 7.38 1hlqA1 LEU 56 HA -0.23 0.16 0.57 -0.75 4.35 4.09 1hlqA1 LEU 56 HB2 -0.43 -0.04 -0.16 -0.04 1.64 0.97 1hlqA1 LEU 56 HB3 -0.55 0.03 0.02 -0.04 1.64 1.09 1hlqA1 LEU 56 HG -0.10 -0.06 -0.09 -0.04 1.64 1.36 1hlqA1 LEU 56 HD13 -0.10 0.01 -0.08 -0.04 0.93 0.72 1hlqA1 LEU 56 HD23 -0.13 0.03 -0.12 -0.04 0.89 0.63 1hlqA1 PHE 57 H 0.02 0.48 -0.41 -0.55 8.34 7.88 1hlqA1 PHE 57 HA -0.06 0.13 0.73 -0.75 4.62 4.67 1hlqA1 PHE 57 HB2 -0.09 -0.03 -0.00 -0.04 3.15 2.99 1hlqA1 PHE 57 HB3 -0.11 0.00 -0.07 -0.04 3.06 2.85 1hlqA1 PHE 57 HD2 -0.11 -0.04 -0.16 -0.04 7.28 6.93 1hlqA1 PHE 57 HE2 -0.09 -0.08 -0.29 -0.04 7.38 6.88 1hlqA1 PHE 57 HZ -0.06 0.04 -0.13 -0.04 7.32 7.13 1hlqA1 ALA 58 H -0.02 0.16 -0.10 -0.55 8.40 7.89 1hlqA1 ALA 58 HA 0.01 0.04 0.39 -0.75 4.34 4.03 1hlqA1 ALA 58 HB3 -0.01 0.02 0.06 -0.04 1.41 1.43 1hlqA1 GLY 59 H 0.01 0.15 0.18 -0.55 8.43 8.22 1hlqA1 GLY 59 HA2 0.01 0.01 0.33 -0.51 4.01 3.84 1hlqA1 GLY 59 HA3 0.01 0.04 0.30 -0.51 4.01 3.85 1hlqA1 LYS 60 H 0.03 0.24 -0.38 -0.55 8.42 7.76 1hlqA1 LYS 60 HA 0.01 0.23 0.72 -0.75 4.32 4.53 1hlqA1 LYS 60 HB2 0.02 -0.05 -0.18 -0.04 1.87 1.62 1hlqA1 LYS 60 HB3 -0.03 -0.02 0.01 -0.04 1.79 1.71 1hlqA1 LYS 60 HG2 0.01 0.12 -0.32 -0.04 1.46 1.23 1hlqA1 LYS 60 HG3 0.03 0.09 -0.30 -0.04 1.46 1.23 1hlqA1 LYS 60 HD2 -0.00 -0.14 -0.11 -0.04 1.69 1.39 1hlqA1 LYS 60 HD3 -0.02 0.13 -0.41 -0.04 1.68 1.35 1hlqA1 LYS 60 HE2 0.01 0.05 -0.10 -0.04 2.99 2.91 1hlqA1 LYS 60 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 1hlqA1 GLU 61 H -0.01 0.51 0.17 -0.55 8.60 8.72 1hlqA1 GLU 61 HA 0.03 0.13 0.63 -0.75 4.29 4.32 1hlqA1 GLU 61 HB2 0.02 0.08 -0.13 -0.04 2.09 2.02 1hlqA1 GLU 61 HB3 0.05 -0.01 -0.01 -0.04 1.99 1.99 1hlqA1 GLU 61 HG2 0.02 -0.04 -0.26 -0.04 2.34 2.01 1hlqA1 GLU 61 HG3 0.01 -0.00 -0.45 -0.04 2.34 1.86 1hlqA1 VAL 62 H 0.09 0.72 0.31 -0.55 8.24 8.82 1hlqA1 VAL 62 HA -0.05 0.12 0.93 -0.75 4.13 4.37 1hlqA1 VAL 62 HB 0.16 0.02 0.02 -0.04 2.12 2.27 1hlqA1 VAL 62 HG13 -0.39 -0.01 -0.14 -0.04 0.97 0.39 1hlqA1 VAL 62 HG23 0.22 0.02 -0.21 -0.04 0.95 0.94 1hlqA1 VAL 63 H 0.21 0.14 0.18 -0.55 8.24 8.21 1hlqA1 VAL 63 HA 0.07 0.23 0.87 -0.75 4.13 4.54 1hlqA1 VAL 63 HB 0.06 0.03 0.28 -0.04 2.12 2.44 1hlqA1 VAL 63 HG13 0.02 -0.06 0.09 -0.04 0.97 0.98 1hlqA1 VAL 63 HG23 0.07 0.01 0.06 -0.04 0.95 1.04 1hlqA1 ALA 64 H 0.02 0.81 0.21 -0.55 8.40 8.89 1hlqA1 ALA 64 HA -0.42 -0.01 0.15 -0.75 4.34 3.30 1hlqA1 ALA 64 HB3 -0.03 0.05 -0.01 -0.04 1.41 1.38 1hlqA1 LYS 65 H -0.02 0.13 -0.17 -0.55 8.42 7.81 1hlqA1 LYS 65 HA -0.01 0.00 0.52 -0.75 4.32 4.08 1hlqA1 LYS 65 HB2 -0.01 0.08 0.09 -0.04 1.87 1.99 1hlqA1 LYS 65 HB3 -0.01 0.00 0.15 -0.04 1.79 1.88 1hlqA1 LYS 65 HG2 -0.01 0.03 0.08 -0.04 1.46 1.52 1hlqA1 LYS 65 HG3 -0.00 -0.01 0.07 -0.04 1.46 1.48 1hlqA1 LYS 65 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 1hlqA1 LYS 65 HD3 -0.00 0.01 0.05 -0.04 1.68 1.70 1hlqA1 LYS 65 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 1hlqA1 LYS 65 HE3 -0.01 0.00 0.05 -0.04 2.99 2.99 1hlqA1 GLY 66 H -0.01 0.51 -0.37 -0.55 8.43 8.01 1hlqA1 GLY 66 HA2 -0.05 -0.06 -0.03 -0.51 4.01 3.35 1hlqA1 GLY 66 HA3 -0.04 0.05 0.34 -0.51 4.01 3.85 1hlqA1 TRP 67 H -0.11 0.56 0.27 -0.55 7.97 8.14 1hlqA1 TRP 67 HA 0.08 -0.02 0.51 -0.75 4.62 4.44 1hlqA1 TRP 67 HB2 -0.04 0.17 -0.21 -0.04 3.23 3.10 1hlqA1 TRP 67 HB3 -0.09 -0.06 -0.08 -0.04 3.23 2.96 1hlqA1 TRP 67 HD1 -0.29 0.00 -0.28 -0.04 7.22 6.61 1hlqA1 TRP 67 HE1 -0.20 -0.03 -0.03 -0.04 10.20 9.90 1hlqA1 TRP 67 HE3 -0.15 -0.04 -0.30 -0.04 7.59 7.06 1hlqA1 TRP 67 HZ2 0.02 0.05 -0.08 -0.04 7.44 7.39 1hlqA1 TRP 67 HZ3 -0.57 0.03 -0.07 -0.04 7.13 6.47 1hlqA1 TRP 67 HH2 -0.72 0.06 -0.10 -0.04 7.19 6.39 1hlqA1 CYS 68 H -0.82 0.24 0.14 -0.55 8.50 7.51 1hlqA1 CYS 68 HA -0.44 0.34 0.34 -0.75 4.58 4.07 1hlqA1 CYS 68 HB2 0.01 0.15 0.07 -0.04 2.97 3.16 1hlqA1 CYS 68 HB3 0.22 -0.05 -0.14 -0.04 2.97 2.96 1hlqA1 SER 69 H -0.53 0.79 0.24 -0.55 8.46 8.41 1hlqA1 SER 69 HA -0.82 0.13 0.35 -0.75 4.49 3.40 1hlqA1 SER 69 HB2 -0.53 0.00 0.04 -0.04 3.95 3.42 1hlqA1 SER 69 HB3 -0.17 0.00 0.10 -0.04 3.93 3.82 1hlqA1 ALA 70 H -0.26 -0.01 -0.36 -0.55 8.40 7.23 1hlqA1 ALA 70 HA -0.07 0.21 0.62 -0.75 4.34 4.34 1hlqA1 ALA 70 HB3 -0.09 -0.02 -0.01 -0.04 1.41 1.25 1hlqA1 TRP 71 H -0.26 0.45 -0.39 -0.55 7.97 7.23 1hlqA1 TRP 71 HA -0.15 -0.16 0.30 -0.75 4.62 3.86 1hlqA1 TRP 71 HB2 -0.57 0.01 0.08 -0.04 3.23 2.70 1hlqA1 TRP 71 HB3 -0.04 0.09 0.02 -0.04 3.23 3.27 1hlqA1 TRP 71 HD1 0.01 -0.07 -0.26 -0.04 7.22 6.85 1hlqA1 TRP 71 HE1 0.06 0.05 -0.23 -0.04 10.20 10.04 1hlqA1 TRP 71 HE3 0.10 0.07 -0.19 -0.04 7.59 7.53 1hlqA1 TRP 71 HZ2 0.04 0.13 -0.03 -0.04 7.44 7.54 1hlqA1 TRP 71 HZ3 0.06 0.02 -0.06 -0.04 7.13 7.11 1hlqA1 TRP 71 HH2 0.03 0.00 -0.03 -0.04 7.19 7.15 1hlqA1 ALA 72 H -0.78 -0.04 0.18 -0.55 8.40 7.22 1hlqA1 ALA 72 HA -0.38 0.21 0.86 -0.75 4.34 4.27 1hlqA1 ALA 72 HB3 -0.25 0.01 0.08 -0.04 1.41 1.20 1hlqA1 LYS 73 H -0.51 0.19 0.14 -0.55 8.42 7.68 1hlqA1 LYS 73 HA -0.72 0.00 0.53 -0.75 4.32 3.37 1hlqA1 LYS 73 HB2 0.03 0.00 0.11 -0.04 1.87 1.97 1hlqA1 LYS 73 HB3 -0.08 -0.02 0.12 -0.04 1.79 1.76 1hlqA1 LYS 73 HG2 -0.01 0.00 -0.12 -0.04 1.46 1.29 1hlqA1 LYS 73 HG3 0.13 0.00 0.08 -0.04 1.46 1.63 1hlqA1 LYS 73 HD2 0.09 -0.02 -0.00 -0.04 1.69 1.71 1hlqA1 LYS 73 HD3 0.07 0.01 -0.01 -0.04 1.68 1.71 1hlqA1 LYS 73 HE2 0.13 -0.02 0.00 -0.04 2.99 3.07 1hlqA1 LYS 73 HE3 0.18 -0.01 0.01 -0.04 2.99 3.14 1hlqA1 LYS 74 H -0.14 0.20 0.22 -0.55 8.42 8.15 1hlqA1 LYS 74 HA -0.12 0.04 0.54 -0.75 4.32 4.03 1hlqA1 LYS 74 HB2 -0.02 0.01 0.11 -0.04 1.87 1.92 1hlqA1 LYS 74 HB3 -0.04 -0.03 0.03 -0.04 1.79 1.71 1hlqA1 LYS 74 HG2 -0.08 -0.02 -0.04 -0.04 1.46 1.29 1hlqA1 LYS 74 HG3 -0.11 0.08 0.07 -0.04 1.46 1.46 1hlqA1 LYS 74 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 1hlqA1 LYS 74 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.57 1hlqA1 LYS 74 HE2 0.01 0.07 -0.38 -0.04 2.99 2.64 1hlqA1 LYS 74 HE3 0.04 0.07 -0.42 -0.04 2.99 2.64 1hlqA1 ALA 75 H -0.05 0.13 0.09 -0.55 8.40 8.02 1hlqA1 ALA 75 HA -0.03 0.14 0.27 -0.75 4.34 3.97 1hlqA1 ALA 75 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44