============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 6 0.840 -3.871 -8.288 3.130 -99.200 -91.000 PHE 15 1.000 -2.736 -4.582 0.466 -99.200 -91.000 HIS 17 0.900 1.518 -7.069 -6.335 -99.200 -91.000 HIS 20 0.900 -0.757 0.714 -5.018 -99.200 -91.000 HIS 30 0.900 7.676 -6.325 -3.675 -99.200 -91.000 HIS 45 0.900 -1.611 1.990 9.813 -99.200 -91.000 HIS 53 0.900 -0.929 5.771 -0.458 -99.200 -91.000 HIS 66 0.900 -7.782 0.545 7.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1newA9 ALA 1 HA 0.15 -0.01 0.05 -0.75 4.34 3.78 1newA9 ALA 1 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 1newA9 ASP 2 H 0.08 0.11 0.13 -0.55 8.40 8.18 1newA9 ASP 2 HA 0.09 0.10 0.80 -0.75 4.63 4.87 1newA9 ASP 2 HB2 0.03 0.11 0.04 -0.04 2.71 2.85 1newA9 ASP 2 HB3 0.05 0.02 0.21 -0.04 2.70 2.93 1newA9 VAL 3 H 0.09 0.24 0.30 -0.55 8.24 8.33 1newA9 VAL 3 HA 0.13 0.08 0.81 -0.75 4.13 4.40 1newA9 VAL 3 HB 0.06 -0.01 0.12 -0.04 2.12 2.24 1newA9 VAL 3 HG13 0.06 0.04 0.03 -0.04 0.97 1.07 1newA9 VAL 3 HG23 0.05 -0.02 -0.02 -0.04 0.95 0.92 1newA9 VAL 4 H 0.15 0.85 0.40 -0.55 8.24 9.10 1newA9 VAL 4 HA 0.05 0.12 0.63 -0.75 4.13 4.17 1newA9 VAL 4 HB 0.13 -0.01 -0.07 -0.04 2.12 2.13 1newA9 VAL 4 HG13 -0.09 0.02 0.04 -0.04 0.97 0.90 1newA9 VAL 4 HG23 0.15 -0.01 -0.23 -0.04 0.95 0.82 1newA9 THR 5 H -0.03 0.33 0.25 -0.55 8.28 8.27 1newA9 THR 5 HA 0.17 0.14 0.87 -0.75 4.39 4.82 1newA9 THR 5 HB 0.00 -0.02 0.02 -0.04 4.32 4.28 1newA9 THR 5 HG23 0.06 0.01 -0.07 -0.04 1.22 1.18 1newA9 TYR 6 H 0.23 0.77 0.37 -0.55 8.29 9.11 1newA9 TYR 6 HA -0.06 0.12 0.76 -0.75 4.56 4.63 1newA9 TYR 6 HB2 0.09 0.05 -0.01 -0.04 3.06 3.14 1newA9 TYR 6 HB3 0.07 -0.00 -0.06 -0.04 2.98 2.95 1newA9 TYR 6 HD2 -0.57 -0.02 -0.14 -0.04 7.15 6.37 1newA9 TYR 6 HE2 -0.32 0.01 -0.02 -0.04 6.85 6.48 1newA9 GLU 7 H 0.11 0.28 0.20 -0.55 8.60 8.65 1newA9 GLU 7 HA 0.11 0.05 0.86 -0.75 4.29 4.55 1newA9 GLU 7 HB2 0.02 0.03 0.04 -0.04 2.09 2.14 1newA9 GLU 7 HB3 0.04 0.04 0.05 -0.04 1.99 2.08 1newA9 GLU 7 HG2 0.04 0.05 -0.16 -0.04 2.34 2.24 1newA9 GLU 7 HG3 0.00 -0.04 -0.31 -0.04 2.34 1.95 1newA9 ASN 8 H 0.10 0.29 0.11 -0.55 8.53 8.48 1newA9 ASN 8 HA 0.07 0.16 0.55 -0.75 4.76 4.79 1newA9 ASN 8 HB2 0.08 -0.05 0.07 -0.04 2.88 2.95 1newA9 ASN 8 HB3 0.16 0.18 -0.30 -0.04 2.79 2.79 1newA9 ASN 8 HD21 0.24 -0.01 -0.36 -0.04 7.03 6.86 1newA9 ASN 8 HD22 0.35 0.56 -0.10 -0.04 7.74 8.50 1newA9 LYS 9 H 0.02 0.20 0.08 -0.55 8.42 8.16 1newA9 LYS 9 HA 0.01 0.19 0.51 -0.75 4.32 4.27 1newA9 LYS 9 HB2 -0.02 0.01 0.07 -0.04 1.87 1.90 1newA9 LYS 9 HB3 -0.01 0.07 0.17 -0.04 1.79 1.97 1newA9 LYS 9 HG2 0.01 0.03 -0.12 -0.04 1.46 1.34 1newA9 LYS 9 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 1newA9 LYS 9 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1newA9 LYS 9 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1newA9 LYS 9 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1newA9 LYS 9 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 1newA9 LYS 10 H -0.03 -0.09 -0.36 -0.55 8.42 7.39 1newA9 LYS 10 HA -0.09 0.23 0.66 -0.75 4.32 4.37 1newA9 LYS 10 HB2 -0.70 -0.04 0.01 -0.04 1.87 1.10 1newA9 LYS 10 HB3 -0.47 0.01 0.01 -0.04 1.79 1.31 1newA9 LYS 10 HG2 -0.16 -0.07 -0.24 -0.04 1.46 0.94 1newA9 LYS 10 HG3 -0.32 -0.02 -0.02 -0.04 1.46 1.06 1newA9 LYS 10 HD2 -0.14 -0.03 0.03 -0.04 1.69 1.51 1newA9 LYS 10 HD3 -0.12 0.05 0.12 -0.04 1.68 1.69 1newA9 LYS 10 HE2 -0.09 -0.06 -0.03 -0.04 2.99 2.77 1newA9 LYS 10 HE3 -0.06 -0.01 0.03 -0.04 2.99 2.90 1newA9 GLY 11 H 0.12 -0.05 -0.19 -0.55 8.43 7.76 1newA9 GLY 11 HA2 0.08 0.07 0.05 -0.51 4.01 3.69 1newA9 GLY 11 HA3 0.12 0.08 0.09 -0.51 4.01 3.80 1newA9 ASN 12 H 0.08 0.20 0.09 -0.55 8.53 8.36 1newA9 ASN 12 HA 0.13 -0.00 0.59 -0.75 4.76 4.73 1newA9 ASN 12 HB2 0.08 0.16 0.19 -0.04 2.88 3.27 1newA9 ASN 12 HB3 0.07 -0.08 0.22 -0.04 2.79 2.96 1newA9 ASN 12 HD21 0.05 0.01 -0.22 -0.04 7.03 6.83 1newA9 ASN 12 HD22 0.04 0.01 -0.05 -0.04 7.74 7.70 1newA9 VAL 13 H 0.15 0.69 0.35 -0.55 8.24 8.88 1newA9 VAL 13 HA 0.01 0.24 0.87 -0.75 4.13 4.50 1newA9 VAL 13 HB -0.11 0.07 0.02 -0.04 2.12 2.07 1newA9 VAL 13 HG13 -0.22 0.02 -0.46 -0.04 0.97 0.26 1newA9 VAL 13 HG23 0.20 -0.01 -0.18 -0.04 0.95 0.92 1newA9 THR 14 H 0.03 0.20 0.19 -0.55 8.28 8.15 1newA9 THR 14 HA 0.15 0.08 0.89 -0.75 4.39 4.76 1newA9 THR 14 HB -0.00 0.01 0.07 -0.04 4.32 4.35 1newA9 THR 14 HG23 0.05 0.01 0.03 -0.04 1.22 1.26 1newA9 PHE 15 H 0.27 0.78 0.32 -0.55 8.34 9.16 1newA9 PHE 15 HA 0.04 0.15 0.70 -0.75 4.62 4.75 1newA9 PHE 15 HB2 0.11 -0.10 -0.19 -0.04 3.15 2.93 1newA9 PHE 15 HB3 0.04 0.02 -0.20 -0.04 3.06 2.88 1newA9 PHE 15 HD2 0.02 0.01 -0.33 -0.04 7.28 6.94 1newA9 PHE 15 HE2 -0.18 -0.02 -0.11 -0.04 7.38 7.02 1newA9 PHE 15 HZ -0.48 -0.06 -0.10 -0.04 7.32 6.64 1newA9 ASP 16 H 0.11 0.29 0.13 -0.55 8.40 8.37 1newA9 ASP 16 HA 0.10 0.10 0.96 -0.75 4.63 5.03 1newA9 ASP 16 HB2 -0.50 0.10 0.07 -0.04 2.71 2.33 1newA9 ASP 16 HB3 -0.02 -0.23 0.04 -0.04 2.70 2.45 1newA9 HIS 17 H 0.20 0.51 0.27 -0.55 8.41 8.85 1newA9 HIS 17 HA 0.16 0.22 0.84 -0.75 4.63 5.09 1newA9 HIS 17 HB2 0.12 -0.14 -0.53 -0.04 3.26 2.67 1newA9 HIS 17 HB3 0.09 0.14 -0.14 -0.04 3.20 3.25 1newA9 HIS 17 HD2 0.13 -0.06 0.02 -0.04 6.97 7.01 1newA9 HIS 17 HE1 0.15 -0.03 -0.09 -0.04 7.75 7.74 1newA9 LYS 18 H 0.19 0.62 0.41 -0.55 8.42 9.08 1newA9 LYS 18 HA 0.11 0.15 0.51 -0.75 4.32 4.34 1newA9 LYS 18 HB2 0.08 -0.03 0.29 -0.04 1.87 2.17 1newA9 LYS 18 HB3 0.06 0.03 0.01 -0.04 1.79 1.85 1newA9 LYS 18 HG2 0.04 0.07 0.08 -0.04 1.46 1.60 1newA9 LYS 18 HG3 0.03 0.00 0.07 -0.04 1.46 1.52 1newA9 LYS 18 HD2 0.02 0.03 0.00 -0.04 1.69 1.70 1newA9 LYS 18 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.64 1newA9 LYS 18 HE2 0.05 0.01 -0.00 -0.04 2.99 3.01 1newA9 LYS 18 HE3 0.03 0.04 -0.04 -0.04 2.99 2.97 1newA9 ALA 19 H 0.08 0.14 0.07 -0.55 8.40 8.15 1newA9 ALA 19 HA 0.04 0.12 0.30 -0.75 4.34 4.05 1newA9 ALA 19 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 1newA9 HIS 20 H 0.17 -0.04 -0.63 -0.55 8.41 7.36 1newA9 HIS 20 HA 0.01 0.11 0.57 -0.75 4.63 4.56 1newA9 HIS 20 HB2 0.02 0.08 -0.18 -0.04 3.26 3.14 1newA9 HIS 20 HB3 -0.00 0.04 -0.04 -0.04 3.20 3.16 1newA9 HIS 20 HD2 -0.02 0.01 0.05 -0.04 6.97 6.96 1newA9 HIS 20 HE1 -0.16 -0.02 0.08 -0.04 7.75 7.60 1newA9 ALA 21 H 0.16 0.55 -0.13 -0.55 8.40 8.44 1newA9 ALA 21 HA 0.07 -0.19 0.31 -0.75 4.34 3.77 1newA9 ALA 21 HB3 0.10 -0.00 0.10 -0.04 1.41 1.57 1newA9 GLU 22 H 0.07 0.39 -0.50 -0.55 8.60 8.02 1newA9 GLU 22 HA 0.03 -0.03 0.44 -0.75 4.29 3.98 1newA9 GLU 22 HB2 0.04 0.17 0.06 -0.04 2.09 2.32 1newA9 GLU 22 HB3 0.03 -0.05 -0.05 -0.04 1.99 1.88 1newA9 GLU 22 HG2 0.04 0.14 -0.03 -0.04 2.34 2.45 1newA9 GLU 22 HG3 0.03 -0.06 0.02 -0.04 2.34 2.28 1newA9 LYS 23 H 0.05 0.48 -0.10 -0.55 8.42 8.29 1newA9 LYS 23 HA 0.02 0.11 0.74 -0.75 4.32 4.43 1newA9 LYS 23 HB2 0.04 0.03 0.11 -0.04 1.87 2.00 1newA9 LYS 23 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 1newA9 LYS 23 HG2 0.02 -0.02 -0.18 -0.04 1.46 1.24 1newA9 LYS 23 HG3 0.03 0.03 0.04 -0.04 1.46 1.52 1newA9 LYS 23 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 1newA9 LYS 23 HD3 0.01 -0.01 0.01 -0.04 1.68 1.66 1newA9 LYS 23 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1newA9 LYS 23 HE3 0.01 0.06 0.04 -0.04 2.99 3.05 1newA9 LEU 24 H 0.04 0.45 0.03 -0.55 8.37 8.34 1newA9 LEU 24 HA -0.02 0.07 0.48 -0.75 4.35 4.13 1newA9 LEU 24 HB2 0.00 -0.04 -0.09 -0.04 1.64 1.47 1newA9 LEU 24 HB3 -0.04 -0.04 0.00 -0.04 1.64 1.52 1newA9 LEU 24 HG -0.06 0.02 -0.05 -0.04 1.64 1.51 1newA9 LEU 24 HD13 0.08 -0.06 0.01 -0.04 0.93 0.92 1newA9 LEU 24 HD23 -0.26 -0.00 -0.06 -0.04 0.89 0.53 1newA9 GLY 25 H 0.02 0.31 0.19 -0.55 8.43 8.40 1newA9 GLY 25 HA2 0.03 0.15 0.36 -0.51 4.01 4.05 1newA9 GLY 25 HA3 0.02 0.03 0.35 -0.51 4.01 3.89 1newA9 CYS 26 H 0.04 0.08 0.16 -0.55 8.50 8.24 1newA9 CYS 26 HA 0.18 0.22 0.82 -0.75 4.58 5.05 1newA9 CYS 26 HB2 0.05 -0.04 0.20 -0.04 2.97 3.14 1newA9 CYS 26 HB3 0.08 0.07 0.10 -0.04 2.97 3.17 1newA9 ASP 27 H 0.05 0.02 0.17 -0.55 8.40 8.09 1newA9 ASP 27 HA 0.05 0.27 0.46 -0.75 4.63 4.65 1newA9 ASP 27 HB2 0.01 0.10 -0.05 -0.04 2.71 2.73 1newA9 ASP 27 HB3 0.02 0.02 0.14 -0.04 2.70 2.85 1newA9 ALA 28 H 0.01 -0.07 -0.68 -0.55 8.40 7.12 1newA9 ALA 28 HA -0.03 0.07 0.14 -0.75 4.34 3.77 1newA9 ALA 28 HB3 -0.05 0.05 -0.19 -0.04 1.41 1.18 1newA9 CYS 29 H -0.02 0.38 -0.36 -0.55 8.50 7.95 1newA9 CYS 29 HA -0.14 0.15 0.77 -0.75 4.58 4.60 1newA9 CYS 29 HB2 -0.26 0.03 0.05 -0.04 2.97 2.75 1newA9 CYS 29 HB3 -0.33 -0.07 0.01 -0.04 2.97 2.54 1newA9 HIS 30 H 0.08 0.56 0.07 -0.55 8.41 8.58 1newA9 HIS 30 HA 0.01 0.11 0.65 -0.75 4.63 4.65 1newA9 HIS 30 HB2 0.02 -0.10 -0.14 -0.04 3.26 3.00 1newA9 HIS 30 HB3 0.02 0.08 -0.28 -0.04 3.20 2.97 1newA9 HIS 30 HD2 0.07 -0.01 0.04 -0.04 6.97 7.03 1newA9 HIS 30 HE1 0.11 0.14 -0.01 -0.04 7.75 7.95 1newA9 GLU 31 H 0.07 0.20 0.01 -0.55 8.60 8.33 1newA9 GLU 31 HA 0.03 0.09 0.43 -0.75 4.29 4.09 1newA9 GLU 31 HB2 0.03 0.00 0.17 -0.04 2.09 2.25 1newA9 GLU 31 HB3 0.02 -0.02 0.12 -0.04 1.99 2.07 1newA9 GLU 31 HG2 0.01 0.05 -0.09 -0.04 2.34 2.27 1newA9 GLU 31 HG3 0.01 0.04 -0.08 -0.04 2.34 2.27 1newA9 GLY 32 H 0.06 0.54 -0.07 -0.55 8.43 8.41 1newA9 GLY 32 HA2 0.02 -0.06 0.31 -0.51 4.01 3.77 1newA9 GLY 32 HA3 0.02 0.12 0.52 -0.51 4.01 4.16 1newA9 THR 33 H -0.00 0.06 0.05 -0.55 8.28 7.84 1newA9 THR 33 HA -0.03 0.02 0.30 -0.75 4.39 3.93 1newA9 THR 33 HB 0.01 0.09 -0.05 -0.04 4.32 4.32 1newA9 THR 33 HG23 -0.01 -0.00 -0.10 -0.04 1.22 1.07 1newA9 PRO 34 HA -0.34 0.07 0.23 -0.51 4.44 3.89 1newA9 PRO 34 HB2 -0.70 0.07 0.00 -0.04 2.28 1.60 1newA9 PRO 34 HB3 -0.61 -0.03 -0.02 -0.04 2.02 1.32 1newA9 PRO 34 HG2 -0.16 0.06 0.12 -0.04 2.03 2.00 1newA9 PRO 34 HG3 -0.14 -0.01 0.04 -0.04 2.03 1.88 1newA9 PRO 34 HD2 -0.07 0.08 0.11 -0.04 3.68 3.76 1newA9 PRO 34 HD3 -0.07 0.02 0.01 -0.04 3.65 3.57 1newA9 ALA 35 H 0.02 0.21 0.22 -0.55 8.40 8.32 1newA9 ALA 35 HA -0.00 0.13 0.65 -0.75 4.34 4.37 1newA9 ALA 35 HB3 0.02 0.00 -0.02 -0.04 1.41 1.38 1newA9 LYS 36 H 0.06 0.12 0.09 -0.55 8.42 8.14 1newA9 LYS 36 HA 0.14 0.04 0.45 -0.75 4.32 4.20 1newA9 LYS 36 HB2 0.08 0.05 0.07 -0.04 1.87 2.03 1newA9 LYS 36 HB3 0.07 -0.01 0.12 -0.04 1.79 1.92 1newA9 LYS 36 HG2 0.04 0.00 0.05 -0.04 1.46 1.51 1newA9 LYS 36 HG3 0.05 -0.05 0.14 -0.04 1.46 1.56 1newA9 LYS 36 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.61 1newA9 LYS 36 HD3 0.06 0.08 -0.36 -0.04 1.68 1.43 1newA9 LYS 36 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 1newA9 LYS 36 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 1newA9 ILE 37 H 0.15 0.14 0.25 -0.55 8.25 8.24 1newA9 ILE 37 HA 0.07 0.10 0.56 -0.75 4.18 4.15 1newA9 ILE 37 HB 0.05 -0.04 0.08 -0.04 1.89 1.94 1newA9 ILE 37 HG12 0.08 0.03 0.00 -0.04 1.49 1.56 1newA9 ILE 37 HG13 0.14 0.10 0.10 -0.04 1.21 1.51 1newA9 ILE 37 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1newA9 ILE 37 HD13 -0.28 0.00 -0.06 -0.04 0.88 0.50 1newA9 ALA 38 H 0.04 0.16 0.09 -0.55 8.40 8.14 1newA9 ALA 38 HA 0.05 0.17 0.52 -0.75 4.34 4.33 1newA9 ALA 38 HB3 0.03 0.01 0.14 -0.04 1.41 1.56 1newA9 ILE 39 H 0.05 0.60 -0.11 -0.55 8.25 8.25 1newA9 ILE 39 HA 0.02 -0.14 0.59 -0.75 4.18 3.89 1newA9 ILE 39 HB -0.02 0.09 0.10 -0.04 1.89 2.01 1newA9 ILE 39 HG12 0.06 0.02 -0.12 -0.04 1.49 1.40 1newA9 ILE 39 HG13 0.14 0.05 -0.04 -0.04 1.21 1.32 1newA9 ILE 39 HG23 -0.17 -0.01 -0.16 -0.04 0.93 0.54 1newA9 ILE 39 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.76 1newA9 ASP 40 H 0.03 -0.02 -0.00 -0.55 8.40 7.86 1newA9 ASP 40 HA 0.05 0.10 0.34 -0.75 4.63 4.36 1newA9 ASP 40 HB2 0.05 0.19 0.05 -0.04 2.71 2.95 1newA9 ASP 40 HB3 0.03 -0.06 0.11 -0.04 2.70 2.74 1newA9 LYS 41 H 0.03 0.43 0.29 -0.55 8.42 8.61 1newA9 LYS 41 HA 0.03 0.09 0.48 -0.75 4.32 4.17 1newA9 LYS 41 HB2 -0.00 0.04 -0.01 -0.04 1.87 1.86 1newA9 LYS 41 HB3 -0.02 -0.03 0.13 -0.04 1.79 1.83 1newA9 LYS 41 HG2 -0.09 0.01 0.13 -0.04 1.46 1.47 1newA9 LYS 41 HG3 -0.02 0.08 -0.25 -0.04 1.46 1.23 1newA9 LYS 41 HD2 -0.07 0.02 -0.02 -0.04 1.69 1.59 1newA9 LYS 41 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.58 1newA9 LYS 41 HE2 -0.06 -0.03 0.02 -0.04 2.99 2.88 1newA9 LYS 41 HE3 -0.15 0.01 0.02 -0.04 2.99 2.83 1newA9 LYS 42 H 0.04 0.22 0.05 -0.55 8.42 8.17 1newA9 LYS 42 HA 0.04 0.10 0.34 -0.75 4.32 4.05 1newA9 LYS 42 HB2 0.01 -0.04 -0.31 -0.04 1.87 1.50 1newA9 LYS 42 HB3 0.02 0.10 0.11 -0.04 1.79 1.98 1newA9 LYS 42 HG2 0.01 0.04 -0.02 -0.04 1.46 1.45 1newA9 LYS 42 HG3 0.02 0.02 0.03 -0.04 1.46 1.48 1newA9 LYS 42 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 1newA9 LYS 42 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1newA9 LYS 42 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1newA9 LYS 42 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1newA9 SER 43 H 0.03 0.64 0.02 -0.55 8.46 8.60 1newA9 SER 43 HA 0.01 0.16 0.67 -0.75 4.49 4.58 1newA9 SER 43 HB2 0.02 -0.05 0.10 -0.04 3.95 3.98 1newA9 SER 43 HB3 0.01 0.04 -0.01 -0.04 3.93 3.92 1newA9 ALA 44 H 0.03 0.13 -0.11 -0.55 8.40 7.91 1newA9 ALA 44 HA -0.02 0.11 0.19 -0.75 4.34 3.87 1newA9 ALA 44 HB3 0.07 0.01 -0.06 -0.04 1.41 1.39 1newA9 HIS 45 H 0.14 -0.05 -0.62 -0.55 8.41 7.34 1newA9 HIS 45 HA -0.00 0.08 0.39 -0.75 4.63 4.35 1newA9 HIS 45 HB2 0.01 -0.22 0.02 -0.04 3.26 3.03 1newA9 HIS 45 HB3 0.01 0.09 0.05 -0.04 3.20 3.30 1newA9 HIS 45 HD2 0.04 -0.06 -0.13 -0.04 6.97 6.78 1newA9 HIS 45 HE1 0.05 0.01 0.02 -0.04 7.75 7.78 1newA9 LYS 46 H 0.02 0.40 -0.62 -0.55 8.42 7.67 1newA9 LYS 46 HA 0.00 0.18 0.72 -0.75 4.32 4.47 1newA9 LYS 46 HB2 0.02 0.18 0.14 -0.04 1.87 2.18 1newA9 LYS 46 HB3 -0.00 0.02 0.21 -0.04 1.79 1.98 1newA9 LYS 46 HG2 -0.00 -0.03 0.13 -0.04 1.46 1.52 1newA9 LYS 46 HG3 -0.00 0.05 0.14 -0.04 1.46 1.61 1newA9 LYS 46 HD2 0.01 0.01 0.06 -0.04 1.69 1.73 1newA9 LYS 46 HD3 0.01 0.03 0.07 -0.04 1.68 1.76 1newA9 LYS 46 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.98 1newA9 LYS 46 HE3 0.00 0.02 0.04 -0.04 2.99 3.01 1newA9 ASP 47 H -0.02 0.13 0.07 -0.55 8.40 8.03 1newA9 ASP 47 HA -0.04 0.10 0.13 -0.75 4.63 4.07 1newA9 ASP 47 HB2 -0.03 -0.03 0.04 -0.04 2.71 2.65 1newA9 ASP 47 HB3 -0.04 0.06 -0.02 -0.04 2.70 2.65 1newA9 ALA 48 H -0.04 0.02 -0.35 -0.55 8.40 7.47 1newA9 ALA 48 HA -0.09 0.06 0.25 -0.75 4.34 3.81 1newA9 ALA 48 HB3 -0.05 -0.02 -0.17 -0.04 1.41 1.13 1newA9 CYS 49 H -0.08 0.50 -0.07 -0.55 8.50 8.31 1newA9 CYS 49 HA 0.01 0.18 0.91 -0.75 4.58 4.93 1newA9 CYS 49 HB2 -0.17 -0.03 0.07 -0.04 2.97 2.79 1newA9 CYS 49 HB3 -0.15 -0.03 0.00 -0.04 2.97 2.75 1newA9 LYS 50 H -0.17 0.16 0.07 -0.55 8.42 7.93 1newA9 LYS 50 HA -0.04 0.05 0.42 -0.75 4.32 4.00 1newA9 LYS 50 HB2 -0.18 0.16 0.10 -0.04 1.87 1.91 1newA9 LYS 50 HB3 -0.09 -0.02 0.16 -0.04 1.79 1.80 1newA9 LYS 50 HG2 -0.30 -0.06 -0.02 -0.04 1.46 1.03 1newA9 LYS 50 HG3 -0.63 -0.06 0.07 -0.04 1.46 0.79 1newA9 LYS 50 HD2 -0.11 -0.11 -0.02 -0.04 1.69 1.42 1newA9 LYS 50 HD3 -0.08 -0.01 0.03 -0.04 1.68 1.58 1newA9 LYS 50 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.89 1newA9 LYS 50 HE3 -0.08 0.03 -0.04 -0.04 2.99 2.86 1newA9 THR 51 H 0.03 0.64 -0.27 -0.55 8.28 8.14 1newA9 THR 51 HA -0.02 0.01 0.23 -0.75 4.39 3.87 1newA9 THR 51 HB -0.05 0.18 0.02 -0.04 4.32 4.43 1newA9 THR 51 HG23 -0.04 -0.03 -0.11 -0.04 1.22 1.00 1newA9 CYS 52 H -0.12 0.40 0.02 -0.55 8.50 8.26 1newA9 CYS 52 HA -0.15 0.04 0.23 -0.75 4.58 3.95 1newA9 CYS 52 HB2 -0.15 0.01 0.08 -0.04 2.97 2.87 1newA9 CYS 52 HB3 -0.28 0.12 0.22 -0.04 2.97 2.99 1newA9 HIS 53 H -0.09 0.59 0.23 -0.55 8.41 8.59 1newA9 HIS 53 HA -0.02 0.10 0.44 -0.75 4.63 4.39 1newA9 HIS 53 HB2 -0.04 -0.03 -0.06 -0.04 3.26 3.09 1newA9 HIS 53 HB3 -0.03 -0.08 -0.16 -0.04 3.20 2.89 1newA9 HIS 53 HD2 -0.00 -0.09 0.05 -0.04 6.97 6.88 1newA9 HIS 53 HE1 -0.10 -0.03 0.08 -0.04 7.75 7.65 1newA9 LYS 54 H 0.05 0.25 0.08 -0.55 8.42 8.24 1newA9 LYS 54 HA 0.01 0.04 0.36 -0.75 4.32 3.98 1newA9 LYS 54 HB2 0.00 0.02 0.11 -0.04 1.87 1.96 1newA9 LYS 54 HB3 0.01 -0.04 0.05 -0.04 1.79 1.78 1newA9 LYS 54 HG2 0.01 0.00 0.11 -0.04 1.46 1.55 1newA9 LYS 54 HG3 -0.01 0.10 0.17 -0.04 1.46 1.68 1newA9 LYS 54 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.63 1newA9 LYS 54 HD3 -0.01 0.02 0.02 -0.04 1.68 1.68 1newA9 LYS 54 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.93 1newA9 LYS 54 HE3 -0.02 0.02 0.04 -0.04 2.99 2.99 1newA9 SER 55 H -0.01 0.50 0.08 -0.55 8.46 8.50 1newA9 SER 55 HA -0.02 0.15 0.66 -0.75 4.49 4.53 1newA9 SER 55 HB2 -0.04 0.01 -0.22 -0.04 3.95 3.65 1newA9 SER 55 HB3 -0.03 -0.03 -0.00 -0.04 3.93 3.82 1newA9 ASN 56 H -0.01 0.15 0.17 -0.55 8.53 8.30 1newA9 ASN 56 HA -0.00 0.17 0.86 -0.75 4.76 5.03 1newA9 ASN 56 HB2 -0.01 0.01 0.07 -0.04 2.88 2.91 1newA9 ASN 56 HB3 0.00 -0.01 0.24 -0.04 2.79 2.99 1newA9 ASN 56 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 1newA9 ASN 56 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 1newA9 ASN 57 H 0.01 0.34 0.30 -0.55 8.53 8.64 1newA9 ASN 57 HA 0.01 0.09 0.57 -0.75 4.76 4.68 1newA9 ASN 57 HB2 0.00 -0.05 0.11 -0.04 2.88 2.90 1newA9 ASN 57 HB3 0.00 0.14 -0.27 -0.04 2.79 2.62 1newA9 ASN 57 HD21 0.00 -0.02 -0.09 -0.04 7.03 6.89 1newA9 ASN 57 HD22 0.00 -0.00 -0.11 -0.04 7.74 7.59 1newA9 GLY 58 H 0.01 0.14 0.16 -0.55 8.43 8.20 1newA9 GLY 58 HA2 0.00 0.05 0.28 -0.51 4.01 3.83 1newA9 GLY 58 HA3 0.02 0.23 0.76 -0.51 4.01 4.52 1newA9 PRO 59 HA -0.03 0.05 0.43 -0.51 4.44 4.38 1newA9 PRO 59 HB2 -0.08 -0.07 0.11 -0.04 2.28 2.20 1newA9 PRO 59 HB3 -0.04 0.07 0.10 -0.04 2.02 2.10 1newA9 PRO 59 HG2 -0.12 0.03 0.01 -0.04 2.03 1.91 1newA9 PRO 59 HG3 -0.06 0.08 0.05 -0.04 2.03 2.06 1newA9 PRO 59 HD2 -0.02 0.15 0.16 -0.04 3.68 3.93 1newA9 PRO 59 HD3 -0.03 0.11 0.14 -0.04 3.65 3.84 1newA9 THR 60 H -0.00 0.65 -0.15 -0.55 8.28 8.22 1newA9 THR 60 HA -0.03 0.12 0.53 -0.75 4.39 4.26 1newA9 THR 60 HB 0.08 -0.02 -0.32 -0.04 4.32 4.03 1newA9 THR 60 HG23 0.01 0.03 -0.14 -0.04 1.22 1.09 1newA9 LYS 61 H -0.01 0.00 -0.07 -0.55 8.42 7.78 1newA9 LYS 61 HA -0.01 0.09 0.50 -0.75 4.32 4.16 1newA9 LYS 61 HB2 -0.00 -0.04 0.13 -0.04 1.87 1.92 1newA9 LYS 61 HB3 -0.00 -0.00 0.09 -0.04 1.79 1.83 1newA9 LYS 61 HG2 -0.01 -0.14 -0.08 -0.04 1.46 1.19 1newA9 LYS 61 HG3 -0.00 0.29 -0.23 -0.04 1.46 1.47 1newA9 LYS 61 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1newA9 LYS 61 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.60 1newA9 LYS 61 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.84 1newA9 LYS 61 HE3 -0.00 0.09 -0.07 -0.04 2.99 2.96 1newA9 CYS 62 H 0.00 0.09 0.10 -0.55 8.50 8.15 1newA9 CYS 62 HA 0.02 0.09 0.58 -0.75 4.58 4.52 1newA9 CYS 62 HB2 0.02 0.04 0.11 -0.04 2.97 3.11 1newA9 CYS 62 HB3 0.02 0.04 0.09 -0.04 2.97 3.07 1newA9 GLY 63 H 0.08 0.10 0.13 -0.55 8.43 8.19 1newA9 GLY 63 HA2 0.09 0.03 0.29 -0.51 4.01 3.91 1newA9 GLY 63 HA3 0.03 0.10 0.51 -0.51 4.01 4.14 1newA9 GLY 64 H 0.01 0.02 -0.31 -0.55 8.43 7.61 1newA9 GLY 64 HA2 -0.03 0.06 0.37 -0.51 4.01 3.89 1newA9 GLY 64 HA3 -0.07 0.31 0.19 -0.51 4.01 3.93 1newA9 CYS 65 H -0.12 0.07 0.04 -0.55 8.50 7.93 1newA9 CYS 65 HA -0.16 0.11 0.46 -0.75 4.58 4.24 1newA9 CYS 65 HB2 -0.39 -0.10 0.06 -0.04 2.97 2.50 1newA9 CYS 65 HB3 -0.32 -0.00 -0.03 -0.04 2.97 2.58 1newA9 HIS 66 H -0.06 -0.08 -0.21 -0.55 8.41 7.51 1newA9 HIS 66 HA 0.03 0.28 0.06 -0.75 4.63 4.24 1newA9 HIS 66 HB2 0.02 -0.08 0.00 -0.04 3.26 3.16 1newA9 HIS 66 HB3 0.02 0.06 -0.52 -0.04 3.20 2.72 1newA9 HIS 66 HD2 0.05 -0.08 0.00 -0.04 6.97 6.90 1newA9 HIS 66 HE1 0.08 -0.02 -0.09 -0.04 7.75 7.67 1newA9 ILE 67 H 0.05 0.82 0.17 -0.55 8.25 8.74 1newA9 ILE 67 HA 0.03 0.14 0.39 -0.75 4.18 4.00 1newA9 ILE 67 HB 0.03 -0.08 0.23 -0.04 1.89 2.03 1newA9 ILE 67 HG12 0.01 0.31 0.22 -0.04 1.49 1.99 1newA9 ILE 67 HG13 0.01 -0.13 0.06 -0.04 1.21 1.11 1newA9 ILE 67 HG23 0.02 -0.02 0.02 -0.04 0.93 0.91 1newA9 ILE 67 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.66 1newA9 LYS 68 H 0.06 0.69 0.06 -0.55 8.42 8.67 1newA9 LYS 68 HA 0.03 0.08 0.20 -0.75 4.32 3.88 1newA9 LYS 68 HB2 0.02 -0.01 -0.22 -0.04 1.87 1.62 1newA9 LYS 68 HB3 0.02 0.15 -0.05 -0.04 1.79 1.87 1newA9 LYS 68 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 1newA9 LYS 68 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.42 1newA9 LYS 68 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1newA9 LYS 68 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 1newA9 LYS 68 HE2 0.02 0.05 0.08 -0.04 2.99 3.10 1newA9 LYS 68 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98