============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 3 0.840 45.169 9.622 -9.978 -99.200 -91.000 TYR 25 0.840 49.280 22.611 -9.744 -99.200 -91.000 TYR 27 0.840 47.066 31.146 -10.092 -99.200 -91.000 TYR 34 0.840 40.864 26.159 -11.404 -99.200 -91.000 PHE 58 1.000 54.269 17.619 -3.094 -99.200 -91.000 PHE 73 1.000 44.864 13.877 -3.814 -99.200 -91.000 PHE 80 1.000 45.453 9.700 -0.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqzA1 PRO 1 HA -0.11 -0.10 0.19 -0.51 4.44 3.91 1iqzA1 PRO 1 HB2 -0.32 -0.01 -0.11 -0.04 2.28 1.79 1iqzA1 PRO 1 HB3 -0.10 -0.05 0.04 -0.04 2.02 1.86 1iqzA1 PRO 1 HG2 0.17 0.14 -0.05 -0.04 2.03 2.24 1iqzA1 PRO 1 HG3 0.05 -0.05 0.01 -0.04 2.03 2.00 1iqzA1 PRO 1 HD2 0.03 0.07 0.11 -0.04 3.68 3.84 1iqzA1 PRO 1 HD3 0.01 -0.05 0.06 -0.04 3.65 3.63 1iqzA1 LYS 2 H -0.28 0.14 0.14 -0.55 8.42 7.87 1iqzA1 LYS 2 HA -0.09 0.41 0.98 -0.75 4.32 4.86 1iqzA1 LYS 2 HB2 -0.12 -0.08 0.04 -0.04 1.87 1.67 1iqzA1 LYS 2 HB3 -0.08 0.02 0.01 -0.04 1.79 1.70 1iqzA1 LYS 2 HG2 -0.08 -0.05 -0.40 -0.04 1.46 0.89 1iqzA1 LYS 2 HG3 -0.07 -0.05 -0.09 -0.04 1.46 1.21 1iqzA1 LYS 2 HD2 -0.09 -0.05 -0.08 -0.04 1.69 1.43 1iqzA1 LYS 2 HD3 -0.07 0.18 -0.05 -0.04 1.68 1.70 1iqzA1 LYS 2 HE2 -0.05 0.04 -0.12 -0.04 2.99 2.82 1iqzA1 LYS 2 HE3 -0.05 -0.06 -0.09 -0.04 2.99 2.75 1iqzA1 TYR 3 H 0.12 0.69 0.32 -0.55 8.29 8.87 1iqzA1 TYR 3 HA 0.07 0.13 0.71 -0.75 4.56 4.71 1iqzA1 TYR 3 HB2 0.17 0.10 -0.19 -0.04 3.06 3.10 1iqzA1 TYR 3 HB3 0.27 -0.09 -0.17 -0.04 2.98 2.94 1iqzA1 TYR 3 HD2 0.02 -0.01 -0.71 -0.04 7.15 6.41 1iqzA1 TYR 3 HE2 0.00 0.17 -0.43 -0.04 6.85 6.56 1iqzA1 THR 4 H 0.18 0.20 0.17 -0.55 8.28 8.29 1iqzA1 THR 4 HA 0.11 0.42 0.88 -0.75 4.39 5.05 1iqzA1 THR 4 HB 0.07 0.02 -0.25 -0.04 4.32 4.13 1iqzA1 THR 4 HG23 -0.06 -0.04 -0.12 -0.04 1.22 0.97 1iqzA1 ILE 5 H -0.09 0.60 0.32 -0.55 8.25 8.53 1iqzA1 ILE 5 HA -0.06 -0.08 0.62 -0.75 4.18 3.91 1iqzA1 ILE 5 HB -0.40 -0.02 -0.44 -0.04 1.89 0.99 1iqzA1 ILE 5 HG12 -0.12 0.12 -0.15 -0.04 1.49 1.30 1iqzA1 ILE 5 HG13 -0.06 -0.13 -0.05 -0.04 1.21 0.93 1iqzA1 ILE 5 HG23 -1.05 0.03 -0.23 -0.04 0.93 -0.37 1iqzA1 ILE 5 HD13 -0.08 0.02 -0.48 -0.04 0.88 0.31 1iqzA1 VAL 6 H 0.02 0.11 0.17 -0.55 8.24 7.99 1iqzA1 VAL 6 HA 0.02 0.26 0.86 -0.75 4.13 4.53 1iqzA1 VAL 6 HB 0.09 0.03 0.02 -0.04 2.12 2.21 1iqzA1 VAL 6 HG13 0.05 -0.02 -0.39 -0.04 0.97 0.57 1iqzA1 VAL 6 HG23 0.12 -0.05 -0.31 -0.04 0.95 0.67 1iqzA1 ASP 7 H 0.01 0.86 0.24 -0.55 8.40 8.96 1iqzA1 ASP 7 HA 0.01 0.08 0.79 -0.75 4.63 4.76 1iqzA1 ASP 7 HB2 0.02 0.14 0.11 -0.04 2.71 2.95 1iqzA1 ASP 7 HB3 0.02 0.00 0.27 -0.04 2.70 2.95 1iqzA1 LYS 8 H 0.02 0.33 0.17 -0.55 8.42 8.40 1iqzA1 LYS 8 HA 0.04 0.01 0.41 -0.75 4.32 4.03 1iqzA1 LYS 8 HB2 0.02 0.02 0.10 -0.04 1.87 1.98 1iqzA1 LYS 8 HB3 0.03 0.00 0.09 -0.04 1.79 1.87 1iqzA1 LYS 8 HG2 0.07 0.11 0.04 -0.04 1.46 1.64 1iqzA1 LYS 8 HG3 0.05 0.11 0.12 -0.04 1.46 1.69 1iqzA1 LYS 8 HD2 0.02 0.02 0.05 -0.04 1.69 1.74 1iqzA1 LYS 8 HD3 0.03 -0.05 0.01 -0.04 1.68 1.62 1iqzA1 LYS 8 HE2 0.06 -0.02 -0.06 -0.04 2.99 2.94 1iqzA1 LYS 8 HE3 0.08 -0.03 0.09 -0.04 2.99 3.08 1iqzA1 GLU 9 H 0.02 0.03 -0.30 -0.55 8.60 7.81 1iqzA1 GLU 9 HA 0.02 0.15 0.55 -0.75 4.29 4.25 1iqzA1 GLU 9 HB2 0.02 -0.02 -0.02 -0.04 2.09 2.03 1iqzA1 GLU 9 HB3 0.01 0.06 0.04 -0.04 1.99 2.06 1iqzA1 GLU 9 HG2 0.01 -0.10 0.03 -0.04 2.34 2.24 1iqzA1 GLU 9 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 1iqzA1 THR 10 H 0.02 0.19 -0.24 -0.55 8.28 7.70 1iqzA1 THR 10 HA 0.01 0.28 0.95 -0.75 4.39 4.88 1iqzA1 THR 10 HB 0.01 0.04 0.08 -0.04 4.32 4.40 1iqzA1 THR 10 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 1iqzA1 CYS 11 H 0.02 0.18 -0.03 -0.55 8.50 8.13 1iqzA1 CYS 11 HA 0.01 -0.10 0.50 -0.75 4.58 4.24 1iqzA1 CYS 11 HB2 0.04 0.05 0.09 -0.04 2.97 3.10 1iqzA1 CYS 11 HB3 0.04 0.16 0.15 -0.04 2.97 3.28 1iqzA1 ILE 12 H 0.01 -0.02 0.21 -0.55 8.25 7.90 1iqzA1 ILE 12 HA 0.01 0.30 0.75 -0.75 4.18 4.48 1iqzA1 ILE 12 HB -0.00 0.04 0.15 -0.04 1.89 2.04 1iqzA1 ILE 12 HG12 -0.01 -0.05 0.10 -0.04 1.49 1.50 1iqzA1 ILE 12 HG13 -0.01 -0.13 -0.06 -0.04 1.21 0.98 1iqzA1 ILE 12 HG23 -0.00 0.08 -0.06 -0.04 0.93 0.91 1iqzA1 ILE 12 HD13 -0.01 0.02 0.01 -0.04 0.88 0.86 1iqzA1 ALA 13 H 0.03 -0.08 -0.06 -0.55 8.40 7.74 1iqzA1 ALA 13 HA 0.02 0.07 0.34 -0.75 4.34 4.02 1iqzA1 ALA 13 HB3 -0.01 0.04 -0.14 -0.04 1.41 1.26 1iqzA1 CYS 14 H 0.00 -0.12 0.03 -0.55 8.50 7.86 1iqzA1 CYS 14 HA -0.04 0.33 0.59 -0.75 4.58 4.70 1iqzA1 CYS 14 HB2 -0.02 0.11 0.11 -0.04 2.97 3.14 1iqzA1 CYS 14 HB3 -0.02 0.03 -0.03 -0.04 2.97 2.91 1iqzA1 GLY 15 H -0.06 0.01 -0.07 -0.55 8.43 7.76 1iqzA1 GLY 15 HA2 -0.24 -0.01 0.23 -0.51 4.01 3.49 1iqzA1 GLY 15 HA3 -0.13 0.23 0.36 -0.51 4.01 3.97 1iqzA1 ALA 16 H 0.03 0.00 -0.24 -0.55 8.40 7.64 1iqzA1 ALA 16 HA 0.02 0.23 0.31 -0.75 4.34 4.15 1iqzA1 ALA 16 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.39 1iqzA1 CYS 17 H 0.05 -0.01 -0.07 -0.55 8.50 7.92 1iqzA1 CYS 17 HA -0.08 0.16 0.34 -0.75 4.58 4.25 1iqzA1 CYS 17 HB2 -0.68 0.05 -0.06 -0.04 2.97 2.23 1iqzA1 CYS 17 HB3 -0.29 0.08 0.02 -0.04 2.97 2.74 1iqzA1 GLY 18 H 0.19 0.03 -0.28 -0.55 8.43 7.83 1iqzA1 GLY 18 HA2 0.04 0.20 0.35 -0.51 4.01 4.10 1iqzA1 GLY 18 HA3 0.08 0.06 0.16 -0.51 4.01 3.81 1iqzA1 ALA 19 H 0.10 0.15 -0.51 -0.55 8.40 7.59 1iqzA1 ALA 19 HA 0.05 0.09 0.58 -0.75 4.34 4.30 1iqzA1 ALA 19 HB3 0.04 0.04 0.06 -0.04 1.41 1.51 1iqzA1 ALA 20 H 0.04 0.31 -0.09 -0.55 8.40 8.11 1iqzA1 ALA 20 HA 0.03 0.07 0.53 -0.75 4.34 4.22 1iqzA1 ALA 20 HB3 0.02 -0.02 0.00 -0.04 1.41 1.38 1iqzA1 ALA 21 H 0.09 0.37 -0.38 -0.55 8.40 7.93 1iqzA1 ALA 21 HA 0.05 0.13 0.72 -0.75 4.34 4.49 1iqzA1 ALA 21 HB3 0.21 0.02 -0.14 -0.04 1.41 1.46 1iqzA1 PRO 22 HA -0.00 0.16 0.50 -0.51 4.44 4.59 1iqzA1 PRO 22 HB2 -0.00 -0.04 0.01 -0.04 2.28 2.21 1iqzA1 PRO 22 HB3 0.02 0.16 0.17 -0.04 2.02 2.33 1iqzA1 PRO 22 HG2 0.00 -0.06 0.03 -0.04 2.03 1.96 1iqzA1 PRO 22 HG3 0.02 0.07 0.05 -0.04 2.03 2.12 1iqzA1 PRO 22 HD2 0.02 0.08 -0.03 -0.04 3.68 3.71 1iqzA1 PRO 22 HD3 0.03 0.31 -0.30 -0.04 3.65 3.66 1iqzA1 ASP 23 H -0.03 0.09 -0.34 -0.55 8.40 7.58 1iqzA1 ASP 23 HA -0.06 0.18 0.66 -0.75 4.63 4.65 1iqzA1 ASP 23 HB2 -0.05 -0.02 -0.02 -0.04 2.71 2.58 1iqzA1 ASP 23 HB3 -0.05 0.00 0.10 -0.04 2.70 2.71 1iqzA1 ILE 24 H -0.13 0.46 -0.28 -0.55 8.25 7.76 1iqzA1 ILE 24 HA -0.29 0.13 0.97 -0.75 4.18 4.24 1iqzA1 ILE 24 HB -0.48 0.12 0.02 -0.04 1.89 1.51 1iqzA1 ILE 24 HG12 -0.17 0.04 -0.17 -0.04 1.49 1.15 1iqzA1 ILE 24 HG13 -0.11 -0.08 -0.26 -0.04 1.21 0.71 1iqzA1 ILE 24 HG23 -0.86 -0.03 -0.12 -0.04 0.93 -0.12 1iqzA1 ILE 24 HD13 -0.06 0.02 -0.08 -0.04 0.88 0.71 1iqzA1 TYR 25 H -0.12 0.54 0.18 -0.55 8.29 8.33 1iqzA1 TYR 25 HA -0.31 0.21 1.14 -0.75 4.56 4.85 1iqzA1 TYR 25 HB2 -0.18 -0.00 -0.29 -0.04 3.06 2.54 1iqzA1 TYR 25 HB3 -0.26 -0.03 -0.08 -0.04 2.98 2.57 1iqzA1 TYR 25 HD2 -0.08 0.09 -0.17 -0.04 7.15 6.94 1iqzA1 TYR 25 HE2 -0.02 0.01 -0.15 -0.04 6.85 6.65 1iqzA1 ASP 26 H -0.62 0.49 0.29 -0.55 8.40 8.02 1iqzA1 ASP 26 HA -0.64 0.13 0.49 -0.75 4.63 3.86 1iqzA1 ASP 26 HB2 -0.27 0.07 -0.15 -0.04 2.71 2.32 1iqzA1 ASP 26 HB3 -0.35 -0.00 0.02 -0.04 2.70 2.32 1iqzA1 TYR 27 H 0.08 0.29 0.15 -0.55 8.29 8.26 1iqzA1 TYR 27 HA 0.21 0.24 0.95 -0.75 4.56 5.20 1iqzA1 TYR 27 HB2 0.07 0.07 -0.08 -0.04 3.06 3.09 1iqzA1 TYR 27 HB3 0.08 -0.07 -0.26 -0.04 2.98 2.68 1iqzA1 TYR 27 HD2 0.04 0.07 -0.23 -0.04 7.15 6.99 1iqzA1 TYR 27 HE2 0.01 -0.05 -0.08 -0.04 6.85 6.68 1iqzA1 ASP 28 H 0.25 0.59 0.16 -0.55 8.40 8.86 1iqzA1 ASP 28 HA 0.08 0.18 0.71 -0.75 4.63 4.85 1iqzA1 ASP 28 HB2 -0.01 0.00 0.18 -0.04 2.71 2.84 1iqzA1 ASP 28 HB3 -0.04 0.08 0.07 -0.04 2.70 2.77 1iqzA1 GLU 29 H 0.03 0.18 0.14 -0.55 8.60 8.41 1iqzA1 GLU 29 HA 0.05 0.14 0.30 -0.75 4.29 4.02 1iqzA1 GLU 29 HB2 0.02 0.06 0.10 -0.04 2.09 2.23 1iqzA1 GLU 29 HB3 0.02 0.01 0.12 -0.04 1.99 2.11 1iqzA1 GLU 29 HG2 0.01 -0.07 0.06 -0.04 2.34 2.30 1iqzA1 GLU 29 HG3 0.01 0.05 -0.28 -0.04 2.34 2.09 1iqzA1 ASP 30 H 0.04 -0.04 -0.35 -0.55 8.40 7.51 1iqzA1 ASP 30 HA 0.01 0.24 0.70 -0.75 4.63 4.83 1iqzA1 ASP 30 HB2 0.03 -0.08 0.03 -0.04 2.71 2.64 1iqzA1 ASP 30 HB3 0.02 0.08 0.12 -0.04 2.70 2.88 1iqzA1 GLY 31 H 0.07 0.49 -0.36 -0.55 8.43 8.09 1iqzA1 GLY 31 HA2 0.00 0.05 0.19 -0.51 4.01 3.74 1iqzA1 GLY 31 HA3 -0.04 0.20 0.49 -0.51 4.01 4.16 1iqzA1 ILE 32 H 0.10 -0.02 -0.30 -0.55 8.25 7.48 1iqzA1 ILE 32 HA 0.12 0.03 0.53 -0.75 4.18 4.10 1iqzA1 ILE 32 HB 0.08 -0.11 0.08 -0.04 1.89 1.90 1iqzA1 ILE 32 HG12 0.05 -0.04 -0.15 -0.04 1.49 1.30 1iqzA1 ILE 32 HG13 0.04 0.04 -0.01 -0.04 1.21 1.24 1iqzA1 ILE 32 HG23 0.08 0.06 -0.02 -0.04 0.93 1.00 1iqzA1 ILE 32 HD13 0.04 0.03 -0.09 -0.04 0.88 0.81 1iqzA1 ALA 33 H 0.17 0.01 0.19 -0.55 8.40 8.23 1iqzA1 ALA 33 HA 0.13 0.33 0.64 -0.75 4.34 4.68 1iqzA1 ALA 33 HB3 0.09 -0.04 0.05 -0.04 1.41 1.47 1iqzA1 TYR 34 H -0.11 0.64 0.36 -0.55 8.29 8.62 1iqzA1 TYR 34 HA 0.04 0.05 0.51 -0.75 4.56 4.40 1iqzA1 TYR 34 HB2 0.00 -0.02 0.04 -0.04 3.06 3.04 1iqzA1 TYR 34 HB3 0.01 0.14 -0.25 -0.04 2.98 2.84 1iqzA1 TYR 34 HD2 -0.01 0.01 -0.35 -0.04 7.15 6.77 1iqzA1 TYR 34 HE2 -0.01 0.07 -0.31 -0.04 6.85 6.56 1iqzA1 VAL 35 H 0.10 0.11 0.18 -0.55 8.24 8.08 1iqzA1 VAL 35 HA -0.31 0.41 0.83 -0.75 4.13 4.31 1iqzA1 VAL 35 HB -0.01 -0.17 0.24 -0.04 2.12 2.13 1iqzA1 VAL 35 HG13 -0.17 0.02 -0.02 -0.04 0.97 0.76 1iqzA1 VAL 35 HG23 -0.07 0.03 -0.24 -0.04 0.95 0.63 1iqzA1 THR 36 H -0.35 0.70 0.26 -0.55 8.28 8.34 1iqzA1 THR 36 HA -0.01 0.03 0.41 -0.75 4.39 4.07 1iqzA1 THR 36 HB -0.08 0.03 0.01 -0.04 4.32 4.24 1iqzA1 THR 36 HG23 -0.40 0.01 -0.14 -0.04 1.22 0.64 1iqzA1 LEU 37 H -0.14 0.14 -0.10 -0.55 8.37 7.72 1iqzA1 LEU 37 HA -0.05 0.15 0.43 -0.75 4.35 4.13 1iqzA1 LEU 37 HB2 -0.06 -0.12 0.03 -0.04 1.64 1.45 1iqzA1 LEU 37 HB3 -0.04 0.04 0.01 -0.04 1.64 1.61 1iqzA1 LEU 37 HG -0.16 -0.00 0.15 -0.04 1.64 1.59 1iqzA1 LEU 37 HD13 -0.11 0.01 -0.04 -0.04 0.93 0.75 1iqzA1 LEU 37 HD23 -0.08 0.03 0.05 -0.04 0.89 0.85 1iqzA1 ASP 38 H 0.01 0.05 -0.40 -0.55 8.40 7.51 1iqzA1 ASP 38 HA 0.03 0.26 0.63 -0.75 4.63 4.80 1iqzA1 ASP 38 HB2 0.05 0.03 0.13 -0.04 2.71 2.89 1iqzA1 ASP 38 HB3 0.04 0.19 -0.21 -0.04 2.70 2.68 1iqzA1 ASP 39 H 0.09 0.23 0.04 -0.55 8.40 8.21 1iqzA1 ASP 39 HA 0.18 0.06 0.32 -0.75 4.63 4.44 1iqzA1 ASP 39 HB2 0.04 0.01 -0.11 -0.04 2.71 2.61 1iqzA1 ASP 39 HB3 0.03 0.11 0.10 -0.04 2.70 2.91 1iqzA1 ASN 40 H 0.10 0.24 -0.04 -0.55 8.53 8.28 1iqzA1 ASN 40 HA 0.06 -0.15 0.41 -0.75 4.76 4.33 1iqzA1 ASN 40 HB2 0.18 -0.05 -0.14 -0.04 2.88 2.84 1iqzA1 ASN 40 HB3 0.06 0.22 0.24 -0.04 2.79 3.26 1iqzA1 ASN 40 HD21 0.03 0.48 0.31 -0.04 7.03 7.82 1iqzA1 ASN 40 HD22 0.04 0.07 0.20 -0.04 7.74 8.01 1iqzA1 GLN 41 H 0.05 0.17 -0.28 -0.55 8.47 7.86 1iqzA1 GLN 41 HA 0.04 0.26 0.80 -0.75 4.36 4.71 1iqzA1 GLN 41 HB2 0.05 -0.01 0.03 -0.04 2.15 2.18 1iqzA1 GLN 41 HB3 0.04 -0.06 0.03 -0.04 2.02 2.00 1iqzA1 GLN 41 HG2 0.03 0.21 -0.07 -0.04 2.40 2.53 1iqzA1 GLN 41 HG3 0.03 -0.03 -0.01 -0.04 2.39 2.33 1iqzA1 GLN 41 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1iqzA1 GLN 41 HE22 0.02 0.39 -0.03 -0.04 7.69 8.02 1iqzA1 GLY 42 H 0.07 0.02 -0.03 -0.55 8.43 7.95 1iqzA1 GLY 42 HA2 0.20 0.22 0.28 -0.51 4.01 4.19 1iqzA1 GLY 42 HA3 0.27 0.04 0.23 -0.51 4.01 4.04 1iqzA1 ILE 43 H 0.14 -0.04 -0.06 -0.55 8.25 7.73 1iqzA1 ILE 43 HA 0.05 0.21 0.94 -0.75 4.18 4.63 1iqzA1 ILE 43 HB 0.05 0.06 0.04 -0.04 1.89 1.99 1iqzA1 ILE 43 HG12 0.07 -0.13 -0.09 -0.04 1.49 1.29 1iqzA1 ILE 43 HG13 0.07 0.05 -0.22 -0.04 1.21 1.07 1iqzA1 ILE 43 HG23 0.03 0.05 -0.21 -0.04 0.93 0.76 1iqzA1 ILE 43 HD13 0.04 0.03 -0.05 -0.04 0.88 0.85 1iqzA1 VAL 44 H 0.16 -0.08 0.04 -0.55 8.24 7.81 1iqzA1 VAL 44 HA 0.12 0.17 0.81 -0.75 4.13 4.47 1iqzA1 VAL 44 HB 0.04 -0.16 -0.03 -0.04 2.12 1.93 1iqzA1 VAL 44 HG13 -0.00 0.05 -0.14 -0.04 0.97 0.84 1iqzA1 VAL 44 HG23 0.04 0.04 -0.02 -0.04 0.95 0.97 1iqzA1 GLU 45 H 0.03 0.14 0.10 -0.55 8.60 8.31 1iqzA1 GLU 45 HA -0.64 0.22 0.46 -0.75 4.29 3.58 1iqzA1 GLU 45 HB2 -0.14 0.00 0.08 -0.04 2.09 1.99 1iqzA1 GLU 45 HB3 -0.10 -0.05 0.07 -0.04 1.99 1.87 1iqzA1 GLU 45 HG2 -0.23 0.16 -0.10 -0.04 2.34 2.13 1iqzA1 GLU 45 HG3 -0.43 -0.02 0.03 -0.04 2.34 1.88 1iqzA1 VAL 46 H -0.26 0.63 0.29 -0.55 8.24 8.35 1iqzA1 VAL 46 HA -0.09 0.08 0.47 -0.75 4.13 3.83 1iqzA1 VAL 46 HB -0.11 -0.04 0.02 -0.04 2.12 1.95 1iqzA1 VAL 46 HG13 -0.07 0.03 -0.23 -0.04 0.97 0.66 1iqzA1 VAL 46 HG23 -0.08 0.02 -0.09 -0.04 0.95 0.75 1iqzA1 PRO 47 HA -0.05 0.06 0.48 -0.51 4.44 4.42 1iqzA1 PRO 47 HB2 -0.04 -0.11 0.03 -0.04 2.28 2.12 1iqzA1 PRO 47 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 1iqzA1 PRO 47 HG2 -0.04 0.05 0.08 -0.04 2.03 2.08 1iqzA1 PRO 47 HG3 -0.04 0.11 0.10 -0.04 2.03 2.16 1iqzA1 PRO 47 HD2 -0.07 0.03 0.18 -0.04 3.68 3.77 1iqzA1 PRO 47 HD3 -0.06 0.31 0.26 -0.04 3.65 4.12 1iqzA1 ASP 48 H -0.04 0.18 0.19 -0.55 8.40 8.18 1iqzA1 ASP 48 HA -0.04 0.11 0.33 -0.75 4.63 4.27 1iqzA1 ASP 48 HB2 -0.03 -0.03 0.14 -0.04 2.71 2.75 1iqzA1 ASP 48 HB3 -0.02 0.03 0.01 -0.04 2.70 2.68 1iqzA1 ILE 49 H -0.03 0.09 -0.22 -0.55 8.25 7.55 1iqzA1 ILE 49 HA -0.01 0.11 0.40 -0.75 4.18 3.92 1iqzA1 ILE 49 HB -0.02 -0.02 0.08 -0.04 1.89 1.90 1iqzA1 ILE 49 HG12 -0.01 0.03 0.02 -0.04 1.49 1.49 1iqzA1 ILE 49 HG13 -0.01 0.01 0.11 -0.04 1.21 1.28 1iqzA1 ILE 49 HG23 -0.02 -0.00 -0.15 -0.04 0.93 0.72 1iqzA1 ILE 49 HD13 -0.01 0.01 0.03 -0.04 0.88 0.87 1iqzA1 LEU 50 H -0.03 0.50 -0.50 -0.55 8.37 7.79 1iqzA1 LEU 50 HA -0.01 0.14 0.76 -0.75 4.35 4.47 1iqzA1 LEU 50 HB2 -0.05 0.16 -0.01 -0.04 1.64 1.70 1iqzA1 LEU 50 HB3 -0.04 -0.08 0.04 -0.04 1.64 1.53 1iqzA1 LEU 50 HG -0.03 -0.06 -0.15 -0.04 1.64 1.36 1iqzA1 LEU 50 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.79 1iqzA1 LEU 50 HD23 -0.02 0.02 -0.05 -0.04 0.89 0.79 1iqzA1 ILE 51 H -0.02 0.50 -0.18 -0.55 8.25 8.00 1iqzA1 ILE 51 HA -0.02 0.02 0.30 -0.75 4.18 3.73 1iqzA1 ILE 51 HB -0.02 0.12 0.12 -0.04 1.89 2.08 1iqzA1 ILE 51 HG12 -0.05 0.12 -0.09 -0.04 1.49 1.44 1iqzA1 ILE 51 HG13 -0.05 -0.00 -0.02 -0.04 1.21 1.10 1iqzA1 ILE 51 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.73 1iqzA1 ILE 51 HD13 -0.07 -0.00 -0.10 -0.04 0.88 0.67 1iqzA1 ASP 52 H 0.00 0.20 -0.19 -0.55 8.40 7.86 1iqzA1 ASP 52 HA 0.02 0.08 0.40 -0.75 4.63 4.38 1iqzA1 ASP 52 HB2 0.01 0.00 0.08 -0.04 2.71 2.75 1iqzA1 ASP 52 HB3 0.01 0.00 0.02 -0.04 2.70 2.69 1iqzA1 ASP 53 H 0.02 0.12 -0.25 -0.55 8.40 7.74 1iqzA1 ASP 53 HA 0.04 0.12 0.47 -0.75 4.63 4.51 1iqzA1 ASP 53 HB2 0.02 0.04 0.15 -0.04 2.71 2.88 1iqzA1 ASP 53 HB3 0.05 -0.03 0.06 -0.04 2.70 2.74 1iqzA1 MET 54 H 0.04 0.57 -0.13 -0.55 8.47 8.40 1iqzA1 MET 54 HA 0.22 -0.04 0.40 -0.75 4.52 4.35 1iqzA1 MET 54 HB2 0.02 -0.00 0.03 -0.04 2.15 2.16 1iqzA1 MET 54 HB3 0.03 0.18 0.12 -0.04 2.03 2.32 1iqzA1 MET 54 HG2 0.09 -0.01 -0.29 -0.04 2.63 2.39 1iqzA1 MET 54 HG3 0.13 -0.08 -0.07 -0.04 2.56 2.50 1iqzA1 MET 54 HE3 -0.05 0.02 -0.09 -0.04 2.10 1.94 1iqzA1 MET 55 H 0.06 0.60 -0.16 -0.55 8.47 8.43 1iqzA1 MET 55 HA 0.20 -0.00 0.43 -0.75 4.52 4.39 1iqzA1 MET 55 HB2 0.06 0.09 0.12 -0.04 2.15 2.39 1iqzA1 MET 55 HB3 0.11 -0.03 0.01 -0.04 2.03 2.09 1iqzA1 MET 55 HG2 0.02 0.14 0.02 -0.04 2.63 2.78 1iqzA1 MET 55 HG3 0.03 -0.02 -0.03 -0.04 2.56 2.50 1iqzA1 MET 55 HE3 0.12 0.00 -0.02 -0.04 2.10 2.16 1iqzA1 ASP 56 H 0.07 0.54 -0.14 -0.55 8.40 8.31 1iqzA1 ASP 56 HA 0.04 0.02 0.48 -0.75 4.63 4.42 1iqzA1 ASP 56 HB2 0.05 0.17 0.17 -0.04 2.71 3.06 1iqzA1 ASP 56 HB3 0.03 -0.05 -0.01 -0.04 2.70 2.62 1iqzA1 ALA 57 H 0.08 0.59 -0.17 -0.55 8.40 8.35 1iqzA1 ALA 57 HA -0.04 -0.00 0.39 -0.75 4.34 3.94 1iqzA1 ALA 57 HB3 -0.09 -0.01 0.05 -0.04 1.41 1.32 1iqzA1 PHE 58 H 0.19 0.67 -0.11 -0.55 8.34 8.54 1iqzA1 PHE 58 HA -0.05 -0.07 0.36 -0.75 4.62 4.10 1iqzA1 PHE 58 HB2 0.04 -0.06 -0.05 -0.04 3.15 3.04 1iqzA1 PHE 58 HB3 0.02 0.06 0.13 -0.04 3.06 3.23 1iqzA1 PHE 58 HD2 0.02 0.01 -0.16 -0.04 7.28 7.11 1iqzA1 PHE 58 HE2 0.03 0.03 0.00 -0.04 7.38 7.39 1iqzA1 PHE 58 HZ 0.03 0.00 -0.01 -0.04 7.32 7.30 1iqzA1 GLU 59 H 0.05 0.66 -0.11 -0.55 8.60 8.65 1iqzA1 GLU 59 HA -0.39 0.05 0.45 -0.75 4.29 3.64 1iqzA1 GLU 59 HB2 -0.00 0.09 0.12 -0.04 2.09 2.26 1iqzA1 GLU 59 HB3 -0.06 -0.05 0.02 -0.04 1.99 1.87 1iqzA1 GLU 59 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.28 1iqzA1 GLU 59 HG3 0.19 -0.00 0.07 -0.04 2.34 2.55 1iqzA1 GLY 60 H -0.07 0.35 -0.38 -0.55 8.43 7.79 1iqzA1 GLY 60 HA2 -0.06 0.05 0.42 -0.51 4.01 3.91 1iqzA1 GLY 60 HA3 -0.05 -0.01 0.26 -0.51 4.01 3.70 1iqzA1 CYS 61 H -0.14 0.36 -0.29 -0.55 8.50 7.89 1iqzA1 CYS 61 HA -0.07 -0.07 0.25 -0.75 4.58 3.94 1iqzA1 CYS 61 HB2 -0.11 0.08 0.14 -0.04 2.97 3.04 1iqzA1 CYS 61 HB3 -0.13 0.21 0.19 -0.04 2.97 3.20 1iqzA1 PRO 62 HA -0.05 0.20 0.31 -0.51 4.44 4.40 1iqzA1 PRO 62 HB2 -0.02 0.04 0.01 -0.04 2.28 2.27 1iqzA1 PRO 62 HB3 -0.03 0.08 0.15 -0.04 2.02 2.17 1iqzA1 PRO 62 HG2 -0.02 -0.09 0.13 -0.04 2.03 2.01 1iqzA1 PRO 62 HG3 -0.02 0.05 0.11 -0.04 2.03 2.12 1iqzA1 PRO 62 HD2 -0.04 -0.13 0.25 -0.04 3.68 3.72 1iqzA1 PRO 62 HD3 -0.04 0.28 0.24 -0.04 3.65 4.10 1iqzA1 THR 63 H -0.03 -0.07 -0.17 -0.55 8.28 7.45 1iqzA1 THR 63 HA -0.02 0.27 0.77 -0.75 4.39 4.66 1iqzA1 THR 63 HB -0.01 0.09 0.12 -0.04 4.32 4.49 1iqzA1 THR 63 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.15 1iqzA1 ASP 64 H -0.06 0.38 -0.34 -0.55 8.40 7.83 1iqzA1 ASP 64 HA -0.09 0.13 0.28 -0.75 4.63 4.19 1iqzA1 ASP 64 HB2 -0.01 0.12 -0.11 -0.04 2.71 2.67 1iqzA1 ASP 64 HB3 -0.01 -0.01 0.17 -0.04 2.70 2.81 1iqzA1 SER 65 H -0.02 -0.11 -0.32 -0.55 8.46 7.46 1iqzA1 SER 65 HA 0.02 0.19 0.33 -0.75 4.49 4.28 1iqzA1 SER 65 HB2 -0.01 -0.12 -0.03 -0.04 3.95 3.75 1iqzA1 SER 65 HB3 0.01 0.03 0.03 -0.04 3.93 3.96 1iqzA1 ILE 66 H -0.00 0.03 -0.07 -0.55 8.25 7.65 1iqzA1 ILE 66 HA 0.05 0.13 0.85 -0.75 4.18 4.46 1iqzA1 ILE 66 HB 0.05 0.08 0.06 -0.04 1.89 2.03 1iqzA1 ILE 66 HG12 -0.15 -0.02 -0.11 -0.04 1.49 1.17 1iqzA1 ILE 66 HG13 -0.11 -0.16 -0.07 -0.04 1.21 0.84 1iqzA1 ILE 66 HG23 0.19 -0.00 -0.20 -0.04 0.93 0.87 1iqzA1 ILE 66 HD13 -0.59 0.03 -0.16 -0.04 0.88 0.12 1iqzA1 LYS 67 H 0.03 0.57 0.40 -0.55 8.42 8.86 1iqzA1 LYS 67 HA 0.26 0.23 0.91 -0.75 4.32 4.97 1iqzA1 LYS 67 HB2 -0.26 -0.13 0.01 -0.04 1.87 1.44 1iqzA1 LYS 67 HB3 0.31 0.04 0.05 -0.04 1.79 2.14 1iqzA1 LYS 67 HG2 0.00 -0.04 -0.06 -0.04 1.46 1.33 1iqzA1 LYS 67 HG3 0.07 0.28 0.04 -0.04 1.46 1.81 1iqzA1 LYS 67 HD2 0.19 -0.02 -0.03 -0.04 1.69 1.79 1iqzA1 LYS 67 HD3 0.16 0.13 -0.52 -0.04 1.68 1.41 1iqzA1 LYS 67 HE2 0.06 -0.09 -0.03 -0.04 2.99 2.89 1iqzA1 LYS 67 HE3 0.10 -0.03 -0.06 -0.04 2.99 2.96 1iqzA1 VAL 68 H -0.00 0.32 0.20 -0.55 8.24 8.20 1iqzA1 VAL 68 HA 0.10 0.31 0.92 -0.75 4.13 4.71 1iqzA1 VAL 68 HB -0.81 0.00 0.03 -0.04 2.12 1.30 1iqzA1 VAL 68 HG13 -0.21 -0.01 -0.12 -0.04 0.97 0.60 1iqzA1 VAL 68 HG23 -0.30 -0.02 -0.24 -0.04 0.95 0.35 1iqzA1 ALA 69 H 0.11 0.53 0.35 -0.55 8.40 8.84 1iqzA1 ALA 69 HA -0.28 0.15 0.68 -0.75 4.34 4.14 1iqzA1 ALA 69 HB3 -0.87 0.03 -0.05 -0.04 1.41 0.47 1iqzA1 ASP 70 H -0.28 0.15 0.16 -0.55 8.40 7.89 1iqzA1 ASP 70 HA 0.02 0.39 0.77 -0.75 4.63 5.06 1iqzA1 ASP 70 HB2 -0.09 -0.05 0.10 -0.04 2.71 2.63 1iqzA1 ASP 70 HB3 -0.02 0.03 0.19 -0.04 2.70 2.86 1iqzA1 GLU 71 H -0.21 0.11 -0.12 -0.55 8.60 7.83 1iqzA1 GLU 71 HA -0.07 0.17 0.62 -0.75 4.29 4.25 1iqzA1 GLU 71 HB2 0.06 -0.05 -0.03 -0.04 2.09 2.02 1iqzA1 GLU 71 HB3 -0.03 0.09 0.02 -0.04 1.99 2.03 1iqzA1 GLU 71 HG2 -0.03 -0.10 -0.34 -0.04 2.34 1.83 1iqzA1 GLU 71 HG3 0.02 -0.01 -0.06 -0.04 2.34 2.25 1iqzA1 PRO 72 HA -0.59 0.10 0.43 -0.51 4.44 3.88 1iqzA1 PRO 72 HB2 -0.18 0.00 0.02 -0.04 2.28 2.08 1iqzA1 PRO 72 HB3 -0.53 0.00 0.16 -0.04 2.02 1.61 1iqzA1 PRO 72 HG2 -0.18 0.03 0.02 -0.04 2.03 1.87 1iqzA1 PRO 72 HG3 -0.23 0.00 0.06 -0.04 2.03 1.82 1iqzA1 PRO 72 HD2 -0.20 0.09 0.16 -0.04 3.68 3.69 1iqzA1 PRO 72 HD3 -0.52 0.00 0.09 -0.04 3.65 3.18 1iqzA1 PHE 73 H 0.24 0.52 0.29 -0.55 8.34 8.84 1iqzA1 PHE 73 HA -0.01 0.18 0.62 -0.75 4.62 4.65 1iqzA1 PHE 73 HB2 0.05 -0.05 -0.12 -0.04 3.15 2.99 1iqzA1 PHE 73 HB3 0.03 0.07 -0.19 -0.04 3.06 2.93 1iqzA1 PHE 73 HD2 0.13 0.05 -0.07 -0.04 7.28 7.35 1iqzA1 PHE 73 HE2 0.22 0.04 -0.34 -0.04 7.38 7.26 1iqzA1 PHE 73 HZ 0.07 -0.05 -0.53 -0.04 7.32 6.78 1iqzA1 ASP 74 H 0.06 0.13 -0.08 -0.55 8.40 7.96 1iqzA1 ASP 74 HA 0.02 0.00 0.25 -0.75 4.63 4.16 1iqzA1 ASP 74 HB2 -0.03 0.12 -0.15 -0.04 2.71 2.60 1iqzA1 ASP 74 HB3 -0.01 -0.01 0.14 -0.04 2.70 2.78 1iqzA1 GLY 75 H 0.09 0.45 -0.18 -0.55 8.43 8.25 1iqzA1 GLY 75 HA2 0.04 -0.01 0.37 -0.51 4.01 3.90 1iqzA1 GLY 75 HA3 0.03 0.11 0.50 -0.51 4.01 4.13 1iqzA1 ASP 76 H 0.09 0.53 -0.48 -0.55 8.40 8.00 1iqzA1 ASP 76 HA 0.03 0.18 0.77 -0.75 4.63 4.86 1iqzA1 ASP 76 HB2 0.01 0.09 -0.02 -0.04 2.71 2.74 1iqzA1 ASP 76 HB3 0.02 0.14 0.16 -0.04 2.70 2.97 1iqzA1 PRO 77 HA -0.12 0.05 0.29 -0.51 4.44 4.15 1iqzA1 PRO 77 HB2 0.02 0.01 -0.07 -0.04 2.28 2.20 1iqzA1 PRO 77 HB3 -0.05 0.00 -0.20 -0.04 2.02 1.72 1iqzA1 PRO 77 HG2 0.00 -0.06 0.14 -0.04 2.03 2.07 1iqzA1 PRO 77 HG3 -0.03 0.09 -0.05 -0.04 2.03 2.00 1iqzA1 PRO 77 HD2 0.02 0.00 0.22 -0.04 3.68 3.88 1iqzA1 PRO 77 HD3 0.02 0.53 0.25 -0.04 3.65 4.41 1iqzA1 ASN 78 H 0.07 0.10 -0.43 -0.55 8.53 7.73 1iqzA1 ASN 78 HA 0.13 0.21 0.73 -0.75 4.76 5.08 1iqzA1 ASN 78 HB2 0.04 0.03 0.01 -0.04 2.88 2.92 1iqzA1 ASN 78 HB3 0.05 0.03 0.12 -0.04 2.79 2.94 1iqzA1 ASN 78 HD21 0.05 -0.02 -0.10 -0.04 7.03 6.91 1iqzA1 ASN 78 HD22 0.07 0.09 -0.08 -0.04 7.74 7.77 1iqzA1 LYS 79 H 0.14 0.46 -0.35 -0.55 8.42 8.11 1iqzA1 LYS 79 HA -0.13 0.03 0.24 -0.75 4.32 3.71 1iqzA1 LYS 79 HB2 -0.14 0.13 0.15 -0.04 1.87 1.97 1iqzA1 LYS 79 HB3 -0.47 -0.04 0.04 -0.04 1.79 1.28 1iqzA1 LYS 79 HG2 -1.25 -0.03 -0.33 -0.04 1.46 -0.19 1iqzA1 LYS 79 HG3 -0.40 -0.04 0.01 -0.04 1.46 0.99 1iqzA1 LYS 79 HD2 -0.29 0.05 -0.02 -0.04 1.69 1.39 1iqzA1 LYS 79 HD3 -0.72 0.04 0.01 -0.04 1.68 0.97 1iqzA1 LYS 79 HE2 -0.61 -0.06 -0.09 -0.04 2.99 2.18 1iqzA1 LYS 79 HE3 -0.31 -0.06 -0.05 -0.04 2.99 2.52 1iqzA1 PHE 80 H 0.16 0.11 -0.36 -0.55 8.34 7.70 1iqzA1 PHE 80 HA -0.01 0.17 0.56 -0.75 4.62 4.58 1iqzA1 PHE 80 HB2 0.04 0.02 -0.01 -0.04 3.15 3.16 1iqzA1 PHE 80 HB3 -0.01 0.01 0.12 -0.04 3.06 3.14 1iqzA1 PHE 80 HD2 -0.13 0.02 -0.07 -0.04 7.28 7.05 1iqzA1 PHE 80 HE2 -0.88 -0.01 -0.17 -0.04 7.38 6.29 1iqzA1 PHE 80 HZ -0.40 0.12 -0.29 -0.04 7.32 6.71 1iqzA1 GLU 81 H 0.08 0.40 -0.49 -0.55 8.60 8.05 1iqzA1 GLU 81 HA 0.09 0.21 0.75 -0.75 4.29 4.59 1iqzA1 GLU 81 HB2 0.05 0.16 0.08 -0.04 2.09 2.33 1iqzA1 GLU 81 HB3 0.05 -0.02 0.05 -0.04 1.99 2.03 1iqzA1 GLU 81 HG2 0.09 0.03 -0.04 -0.04 2.34 2.39 1iqzA1 GLU 81 HG3 0.13 -0.10 -0.13 -0.04 2.34 2.20