============================================================================= 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 -4.204 -8.975 2.869 -99.200 -91.000 PHE 15 1.000 -2.692 -4.909 0.897 -99.200 -91.000 HIS 17 0.900 1.821 -7.505 -6.797 -99.200 -91.000 HIS 20 0.900 -1.428 1.238 -5.529 -99.200 -91.000 HIS 30 0.900 7.561 -6.113 -3.663 -99.200 -91.000 HIS 45 0.900 -1.715 1.748 10.014 -99.200 -91.000 HIS 53 0.900 -1.870 5.926 -0.616 -99.200 -91.000 HIS 66 0.900 -7.700 1.014 6.961 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1newA13 ALA 1 HA -0.02 -0.04 0.09 -0.75 4.34 3.62 1newA13 ALA 1 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1newA13 ASP 2 H 0.06 0.16 -0.03 -0.55 8.40 8.05 1newA13 ASP 2 HA 0.12 0.02 0.70 -0.75 4.63 4.72 1newA13 ASP 2 HB2 0.05 0.24 -0.19 -0.04 2.71 2.77 1newA13 ASP 2 HB3 0.04 0.01 0.09 -0.04 2.70 2.79 1newA13 VAL 3 H 0.03 0.37 0.28 -0.55 8.24 8.38 1newA13 VAL 3 HA 0.07 0.01 0.82 -0.75 4.13 4.28 1newA13 VAL 3 HB 0.02 0.03 0.12 -0.04 2.12 2.25 1newA13 VAL 3 HG13 0.03 0.05 0.07 -0.04 0.97 1.08 1newA13 VAL 3 HG23 0.06 -0.02 -0.03 -0.04 0.95 0.91 1newA13 VAL 4 H 0.02 0.81 0.40 -0.55 8.24 8.92 1newA13 VAL 4 HA -0.15 0.14 0.67 -0.75 4.13 4.04 1newA13 VAL 4 HB -0.10 -0.03 -0.12 -0.04 2.12 1.83 1newA13 VAL 4 HG13 -0.48 0.01 -0.01 -0.04 0.97 0.45 1newA13 VAL 4 HG23 -0.15 -0.03 -0.24 -0.04 0.95 0.50 1newA13 THR 5 H -0.34 0.33 0.25 -0.55 8.28 7.97 1newA13 THR 5 HA -0.01 0.17 0.84 -0.75 4.39 4.63 1newA13 THR 5 HB -0.10 -0.02 -0.01 -0.04 4.32 4.14 1newA13 THR 5 HG23 0.01 0.00 -0.04 -0.04 1.22 1.16 1newA13 TYR 6 H 0.13 0.74 0.38 -0.55 8.29 8.98 1newA13 TYR 6 HA -0.08 0.12 0.65 -0.75 4.56 4.48 1newA13 TYR 6 HB2 0.03 -0.02 -0.02 -0.04 3.06 3.01 1newA13 TYR 6 HB3 -0.01 0.06 -0.02 -0.04 2.98 2.97 1newA13 TYR 6 HD2 -0.63 -0.03 -0.17 -0.04 7.15 6.28 1newA13 TYR 6 HE2 -0.53 -0.02 -0.04 -0.04 6.85 6.22 1newA13 GLU 7 H 0.13 0.19 0.14 -0.55 8.60 8.51 1newA13 GLU 7 HA 0.08 0.07 0.79 -0.75 4.29 4.47 1newA13 GLU 7 HB2 0.04 -0.01 0.13 -0.04 2.09 2.22 1newA13 GLU 7 HB3 0.04 0.09 -0.02 -0.04 1.99 2.06 1newA13 GLU 7 HG2 0.03 0.02 -0.08 -0.04 2.34 2.26 1newA13 GLU 7 HG3 0.01 -0.06 -0.09 -0.04 2.34 2.16 1newA13 ASN 8 H 0.09 0.62 0.20 -0.55 8.53 8.89 1newA13 ASN 8 HA 0.06 0.10 0.73 -0.75 4.76 4.89 1newA13 ASN 8 HB2 0.19 0.34 -0.21 -0.04 2.88 3.16 1newA13 ASN 8 HB3 0.10 -0.20 0.03 -0.04 2.79 2.67 1newA13 ASN 8 HD21 0.06 -0.02 -0.09 -0.04 7.03 6.94 1newA13 ASN 8 HD22 0.12 -0.03 -0.03 -0.04 7.74 7.76 1newA13 LYS 9 H 0.02 0.12 0.11 -0.55 8.42 8.11 1newA13 LYS 9 HA 0.01 0.13 0.63 -0.75 4.32 4.35 1newA13 LYS 9 HB2 -0.00 0.00 0.14 -0.04 1.87 1.97 1newA13 LYS 9 HB3 -0.02 0.00 0.07 -0.04 1.79 1.80 1newA13 LYS 9 HG2 -0.01 0.01 -0.00 -0.04 1.46 1.42 1newA13 LYS 9 HG3 0.00 0.02 0.11 -0.04 1.46 1.54 1newA13 LYS 9 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 1newA13 LYS 9 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 1newA13 LYS 9 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 1newA13 LYS 9 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 1newA13 LYS 10 H -0.01 0.02 -0.12 -0.55 8.42 7.75 1newA13 LYS 10 HA -0.03 0.13 0.59 -0.75 4.32 4.25 1newA13 LYS 10 HB2 -0.33 -0.03 0.12 -0.04 1.87 1.59 1newA13 LYS 10 HB3 -0.31 0.02 0.07 -0.04 1.79 1.53 1newA13 LYS 10 HG2 -0.10 -0.08 0.00 -0.04 1.46 1.24 1newA13 LYS 10 HG3 -0.21 0.02 0.01 -0.04 1.46 1.24 1newA13 LYS 10 HD2 -0.08 0.01 -0.03 -0.04 1.69 1.56 1newA13 LYS 10 HD3 -0.08 0.03 -0.02 -0.04 1.68 1.56 1newA13 LYS 10 HE2 -0.03 0.07 -0.38 -0.04 2.99 2.60 1newA13 LYS 10 HE3 -0.04 -0.03 -0.11 -0.04 2.99 2.76 1newA13 GLY 11 H 0.04 0.53 -0.62 -0.55 8.43 7.83 1newA13 GLY 11 HA2 0.06 0.04 0.29 -0.51 4.01 3.88 1newA13 GLY 11 HA3 0.09 0.09 0.28 -0.51 4.01 3.96 1newA13 ASN 12 H 0.07 0.11 0.22 -0.55 8.53 8.38 1newA13 ASN 12 HA 0.09 0.09 1.11 -0.75 4.76 5.30 1newA13 ASN 12 HB2 0.06 0.09 0.12 -0.04 2.88 3.11 1newA13 ASN 12 HB3 0.05 -0.04 0.11 -0.04 2.79 2.87 1newA13 ASN 12 HD21 0.04 -0.01 0.06 -0.04 7.03 7.08 1newA13 ASN 12 HD22 0.04 0.02 0.01 -0.04 7.74 7.77 1newA13 VAL 13 H 0.10 0.71 0.37 -0.55 8.24 8.88 1newA13 VAL 13 HA 0.02 0.28 0.70 -0.75 4.13 4.37 1newA13 VAL 13 HB -0.22 0.05 -0.21 -0.04 2.12 1.71 1newA13 VAL 13 HG13 0.20 -0.02 -0.10 -0.04 0.97 1.01 1newA13 VAL 13 HG23 -0.10 0.02 -0.18 -0.04 0.95 0.65 1newA13 THR 14 H 0.07 0.33 0.19 -0.55 8.28 8.31 1newA13 THR 14 HA 0.11 0.14 0.98 -0.75 4.39 4.86 1newA13 THR 14 HB 0.08 0.03 0.14 -0.04 4.32 4.54 1newA13 THR 14 HG23 0.07 0.00 -0.03 -0.04 1.22 1.23 1newA13 PHE 15 H 0.18 0.77 0.25 -0.55 8.34 8.99 1newA13 PHE 15 HA -0.12 0.14 0.72 -0.75 4.62 4.60 1newA13 PHE 15 HB2 0.03 -0.10 -0.11 -0.04 3.15 2.93 1newA13 PHE 15 HB3 -0.03 0.09 -0.14 -0.04 3.06 2.94 1newA13 PHE 15 HD2 0.02 -0.00 -0.35 -0.04 7.28 6.91 1newA13 PHE 15 HE2 -0.06 -0.02 -0.13 -0.04 7.38 7.13 1newA13 PHE 15 HZ -0.56 -0.03 -0.12 -0.04 7.32 6.57 1newA13 ASP 16 H -0.22 0.24 0.13 -0.55 8.40 8.00 1newA13 ASP 16 HA 0.10 0.11 1.02 -0.75 4.63 5.11 1newA13 ASP 16 HB2 0.19 0.02 -0.05 -0.04 2.71 2.83 1newA13 ASP 16 HB3 0.17 -0.20 0.16 -0.04 2.70 2.79 1newA13 HIS 17 H 0.18 0.53 0.22 -0.55 8.41 8.80 1newA13 HIS 17 HA 0.09 0.18 0.67 -0.75 4.63 4.82 1newA13 HIS 17 HB2 0.06 -0.09 -0.37 -0.04 3.26 2.82 1newA13 HIS 17 HB3 0.06 0.08 -0.17 -0.04 3.20 3.12 1newA13 HIS 17 HD2 0.13 0.06 0.06 -0.04 6.97 7.17 1newA13 HIS 17 HE1 0.06 0.05 -0.08 -0.04 7.75 7.75 1newA13 LYS 18 H 0.13 0.58 0.41 -0.55 8.42 9.00 1newA13 LYS 18 HA 0.01 0.13 0.55 -0.75 4.32 4.27 1newA13 LYS 18 HB2 0.06 -0.02 0.31 -0.04 1.87 2.18 1newA13 LYS 18 HB3 0.04 0.05 0.04 -0.04 1.79 1.88 1newA13 LYS 18 HG2 0.02 0.04 0.08 -0.04 1.46 1.56 1newA13 LYS 18 HG3 0.03 0.06 0.09 -0.04 1.46 1.60 1newA13 LYS 18 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 1newA13 LYS 18 HD3 0.01 -0.08 0.07 -0.04 1.68 1.63 1newA13 LYS 18 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1newA13 LYS 18 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 1newA13 ALA 19 H 0.10 0.19 0.13 -0.55 8.40 8.26 1newA13 ALA 19 HA 0.06 0.14 0.30 -0.75 4.34 4.08 1newA13 ALA 19 HB3 0.10 0.03 0.10 -0.04 1.41 1.59 1newA13 HIS 20 H 0.23 -0.06 -0.60 -0.55 8.41 7.43 1newA13 HIS 20 HA 0.03 0.19 0.76 -0.75 4.63 4.85 1newA13 HIS 20 HB2 0.08 0.00 -0.14 -0.04 3.26 3.16 1newA13 HIS 20 HB3 0.04 0.03 -0.07 -0.04 3.20 3.15 1newA13 HIS 20 HD2 0.06 0.04 -0.02 -0.04 6.97 7.01 1newA13 HIS 20 HE1 0.09 0.05 -0.05 -0.04 7.75 7.80 1newA13 ALA 21 H 0.10 0.51 -0.08 -0.55 8.40 8.38 1newA13 ALA 21 HA 0.03 -0.22 0.35 -0.75 4.34 3.75 1newA13 ALA 21 HB3 -0.03 0.02 0.16 -0.04 1.41 1.53 1newA13 GLU 22 H 0.02 0.58 -0.24 -0.55 8.60 8.42 1newA13 GLU 22 HA 0.00 0.02 0.39 -0.75 4.29 3.95 1newA13 GLU 22 HB2 0.00 0.01 0.02 -0.04 2.09 2.08 1newA13 GLU 22 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1newA13 GLU 22 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 1newA13 GLU 22 HG3 -0.01 0.04 -0.08 -0.04 2.34 2.25 1newA13 LYS 23 H -0.01 0.38 -0.34 -0.55 8.42 7.89 1newA13 LYS 23 HA -0.02 0.13 0.77 -0.75 4.32 4.44 1newA13 LYS 23 HB2 -0.08 0.06 0.18 -0.04 1.87 1.99 1newA13 LYS 23 HB3 -0.06 -0.02 -0.01 -0.04 1.79 1.66 1newA13 LYS 23 HG2 -0.04 -0.05 -0.11 -0.04 1.46 1.22 1newA13 LYS 23 HG3 -0.08 -0.02 0.02 -0.04 1.46 1.34 1newA13 LYS 23 HD2 -0.05 -0.03 -0.00 -0.04 1.69 1.57 1newA13 LYS 23 HD3 -0.03 0.04 0.05 -0.04 1.68 1.70 1newA13 LYS 23 HE2 -0.02 0.03 -0.08 -0.04 2.99 2.88 1newA13 LYS 23 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1newA13 LEU 24 H -0.01 0.48 0.08 -0.55 8.37 8.37 1newA13 LEU 24 HA 0.00 0.10 0.26 -0.75 4.35 3.95 1newA13 LEU 24 HB2 0.05 -0.08 -0.19 -0.04 1.64 1.38 1newA13 LEU 24 HB3 0.04 -0.11 -0.24 -0.04 1.64 1.29 1newA13 LEU 24 HG 0.01 0.07 -0.07 -0.04 1.64 1.62 1newA13 LEU 24 HD13 -0.06 -0.04 -0.02 -0.04 0.93 0.77 1newA13 LEU 24 HD23 0.14 -0.02 -0.13 -0.04 0.89 0.84 1newA13 GLY 25 H 0.01 0.50 0.02 -0.55 8.43 8.42 1newA13 GLY 25 HA2 0.01 0.09 0.26 -0.51 4.01 3.86 1newA13 GLY 25 HA3 0.01 0.19 0.43 -0.51 4.01 4.13 1newA13 CYS 26 H 0.03 0.10 -0.00 -0.55 8.50 8.08 1newA13 CYS 26 HA 0.10 0.01 0.38 -0.75 4.58 4.32 1newA13 CYS 26 HB2 0.03 0.08 0.15 -0.04 2.97 3.19 1newA13 CYS 26 HB3 0.06 -0.03 0.03 -0.04 2.97 2.98 1newA13 ASP 27 H 0.05 0.69 0.38 -0.55 8.40 8.97 1newA13 ASP 27 HA 0.09 -0.04 -0.16 -0.75 4.63 3.77 1newA13 ASP 27 HB2 0.03 0.15 0.11 -0.04 2.71 2.95 1newA13 ASP 27 HB3 0.04 0.03 0.15 -0.04 2.70 2.87 1newA13 ALA 28 H 0.05 -0.03 -1.08 -0.55 8.40 6.79 1newA13 ALA 28 HA 0.02 0.19 0.74 -0.75 4.34 4.54 1newA13 ALA 28 HB3 0.02 0.01 -0.05 -0.04 1.41 1.35 1newA13 CYS 29 H 0.03 0.29 0.14 -0.55 8.50 8.42 1newA13 CYS 29 HA -0.06 0.18 0.79 -0.75 4.58 4.75 1newA13 CYS 29 HB2 -0.13 -0.03 0.15 -0.04 2.97 2.92 1newA13 CYS 29 HB3 -0.23 -0.06 -0.00 -0.04 2.97 2.63 1newA13 HIS 30 H 0.06 0.36 0.17 -0.55 8.41 8.46 1newA13 HIS 30 HA 0.03 0.17 0.56 -0.75 4.63 4.64 1newA13 HIS 30 HB2 0.03 -0.03 -0.22 -0.04 3.26 2.99 1newA13 HIS 30 HB3 0.03 -0.06 -0.08 -0.04 3.20 3.05 1newA13 HIS 30 HD2 0.04 -0.00 0.01 -0.04 6.97 6.97 1newA13 HIS 30 HE1 0.11 -0.08 -0.19 -0.04 7.75 7.55 1newA13 GLU 31 H 0.14 0.18 -0.20 -0.55 8.60 8.18 1newA13 GLU 31 HA 0.06 0.04 0.34 -0.75 4.29 3.97 1newA13 GLU 31 HB2 0.04 0.16 -0.23 -0.04 2.09 2.02 1newA13 GLU 31 HB3 0.04 -0.01 0.05 -0.04 1.99 2.03 1newA13 GLU 31 HG2 0.03 -0.04 -0.10 -0.04 2.34 2.19 1newA13 GLU 31 HG3 0.03 0.09 0.08 -0.04 2.34 2.49 1newA13 GLY 32 H 0.04 0.08 0.00 -0.55 8.43 8.00 1newA13 GLY 32 HA2 0.01 -0.03 0.34 -0.51 4.01 3.83 1newA13 GLY 32 HA3 0.02 0.11 0.22 -0.51 4.01 3.84 1newA13 THR 33 H -0.00 -0.01 0.04 -0.55 8.28 7.76 1newA13 THR 33 HA -0.02 -0.00 0.38 -0.75 4.39 3.99 1newA13 THR 33 HB 0.00 0.22 0.35 -0.04 4.32 4.84 1newA13 THR 33 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 1newA13 PRO 34 HA -0.10 0.07 0.31 -0.51 4.44 4.20 1newA13 PRO 34 HB2 -0.63 0.03 -0.06 -0.04 2.28 1.57 1newA13 PRO 34 HB3 -0.80 -0.06 0.00 -0.04 2.02 1.13 1newA13 PRO 34 HG2 -0.14 0.10 -0.03 -0.04 2.03 1.92 1newA13 PRO 34 HG3 -0.20 0.02 0.01 -0.04 2.03 1.82 1newA13 PRO 34 HD2 -0.07 0.14 0.17 -0.04 3.68 3.88 1newA13 PRO 34 HD3 -0.08 0.00 0.12 -0.04 3.65 3.65 1newA13 ALA 35 H -0.00 0.02 0.14 -0.55 8.40 8.01 1newA13 ALA 35 HA -0.00 0.15 0.71 -0.75 4.34 4.44 1newA13 ALA 35 HB3 0.03 0.04 -0.04 -0.04 1.41 1.39 1newA13 LYS 36 H 0.11 0.35 0.28 -0.55 8.42 8.62 1newA13 LYS 36 HA 0.14 0.05 0.37 -0.75 4.32 4.13 1newA13 LYS 36 HB2 0.07 -0.16 0.17 -0.04 1.87 1.92 1newA13 LYS 36 HB3 0.06 0.30 0.12 -0.04 1.79 2.22 1newA13 LYS 36 HG2 0.04 0.08 -0.19 -0.04 1.46 1.35 1newA13 LYS 36 HG3 0.06 -0.00 -0.20 -0.04 1.46 1.28 1newA13 LYS 36 HD2 0.04 0.07 -0.18 -0.04 1.69 1.58 1newA13 LYS 36 HD3 0.05 -0.14 -0.25 -0.04 1.68 1.30 1newA13 LYS 36 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.95 1newA13 LYS 36 HE3 0.04 -0.02 0.02 -0.04 2.99 2.98 1newA13 ILE 37 H 0.10 -0.00 0.17 -0.55 8.25 7.97 1newA13 ILE 37 HA 0.05 0.28 0.72 -0.75 4.18 4.48 1newA13 ILE 37 HB 0.02 -0.08 -0.00 -0.04 1.89 1.79 1newA13 ILE 37 HG12 -0.01 0.18 -0.10 -0.04 1.49 1.52 1newA13 ILE 37 HG13 0.03 -0.13 -0.39 -0.04 1.21 0.68 1newA13 ILE 37 HG23 -0.04 0.01 -0.06 -0.04 0.93 0.80 1newA13 ILE 37 HD13 -0.46 0.04 -0.19 -0.04 0.88 0.22 1newA13 ALA 38 H 0.06 -0.09 0.17 -0.55 8.40 7.98 1newA13 ALA 38 HA 0.03 0.08 0.37 -0.75 4.34 4.06 1newA13 ALA 38 HB3 0.02 0.06 0.08 -0.04 1.41 1.53 1newA13 ILE 39 H 0.04 0.04 0.07 -0.55 8.25 7.85 1newA13 ILE 39 HA -0.03 -0.05 0.74 -0.75 4.18 4.10 1newA13 ILE 39 HB 0.09 0.04 0.06 -0.04 1.89 2.03 1newA13 ILE 39 HG12 -0.05 -0.15 -0.08 -0.04 1.49 1.16 1newA13 ILE 39 HG13 0.00 -0.03 -0.21 -0.04 1.21 0.94 1newA13 ILE 39 HG23 -0.07 0.00 -0.10 -0.04 0.93 0.72 1newA13 ILE 39 HD13 -0.19 0.04 -0.08 -0.04 0.88 0.60 1newA13 ASP 40 H -0.06 0.01 -0.09 -0.55 8.40 7.71 1newA13 ASP 40 HA -0.08 0.15 0.44 -0.75 4.63 4.38 1newA13 ASP 40 HB2 -0.03 0.21 0.08 -0.04 2.71 2.94 1newA13 ASP 40 HB3 -0.03 -0.06 -0.22 -0.04 2.70 2.35 1newA13 LYS 41 H -0.05 0.17 0.12 -0.55 8.42 8.11 1newA13 LYS 41 HA -0.16 0.12 0.56 -0.75 4.32 4.09 1newA13 LYS 41 HB2 -0.10 0.13 -0.25 -0.04 1.87 1.62 1newA13 LYS 41 HB3 -0.06 0.00 -0.08 -0.04 1.79 1.61 1newA13 LYS 41 HG2 -0.19 0.02 0.17 -0.04 1.46 1.41 1newA13 LYS 41 HG3 -0.12 0.01 0.04 -0.04 1.46 1.36 1newA13 LYS 41 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.60 1newA13 LYS 41 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 1newA13 LYS 41 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 1newA13 LYS 41 HE3 -0.05 0.02 0.08 -0.04 2.99 3.00 1newA13 LYS 42 H -0.03 -0.09 0.08 -0.55 8.42 7.82 1newA13 LYS 42 HA 0.01 0.32 0.80 -0.75 4.32 4.69 1newA13 LYS 42 HB2 -0.01 0.07 -0.01 -0.04 1.87 1.89 1newA13 LYS 42 HB3 -0.01 -0.07 0.22 -0.04 1.79 1.89 1newA13 LYS 42 HG2 -0.00 0.05 0.04 -0.04 1.46 1.51 1newA13 LYS 42 HG3 0.00 0.02 -0.11 -0.04 1.46 1.33 1newA13 LYS 42 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.65 1newA13 LYS 42 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 1newA13 LYS 42 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1newA13 LYS 42 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 1newA13 SER 43 H -0.01 0.28 0.17 -0.55 8.46 8.36 1newA13 SER 43 HA -0.00 0.13 0.27 -0.75 4.49 4.13 1newA13 SER 43 HB2 -0.01 0.19 0.18 -0.04 3.95 4.28 1newA13 SER 43 HB3 -0.02 -0.11 0.04 -0.04 3.93 3.80 1newA13 ALA 44 H -0.03 0.07 -0.11 -0.55 8.40 7.79 1newA13 ALA 44 HA -0.09 0.06 0.34 -0.75 4.34 3.89 1newA13 ALA 44 HB3 -0.01 0.02 -0.09 -0.04 1.41 1.29 1newA13 HIS 45 H 0.10 0.40 -0.68 -0.55 8.41 7.69 1newA13 HIS 45 HA -0.04 0.07 0.44 -0.75 4.63 4.35 1newA13 HIS 45 HB2 -0.03 -0.06 -0.16 -0.04 3.26 2.97 1newA13 HIS 45 HB3 -0.02 0.09 0.08 -0.04 3.20 3.31 1newA13 HIS 45 HD2 -0.03 -0.16 -0.28 -0.04 6.97 6.46 1newA13 HIS 45 HE1 -0.00 0.01 0.00 -0.04 7.75 7.72 1newA13 LYS 46 H 0.01 0.22 -0.27 -0.55 8.42 7.83 1newA13 LYS 46 HA 0.00 0.21 0.84 -0.75 4.32 4.61 1newA13 LYS 46 HB2 0.02 0.06 -0.17 -0.04 1.87 1.73 1newA13 LYS 46 HB3 0.00 -0.13 0.09 -0.04 1.79 1.71 1newA13 LYS 46 HG2 0.01 0.04 0.00 -0.04 1.46 1.47 1newA13 LYS 46 HG3 0.00 -0.06 -0.07 -0.04 1.46 1.30 1newA13 LYS 46 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.55 1newA13 LYS 46 HD3 -0.00 -0.00 -0.31 -0.04 1.68 1.32 1newA13 LYS 46 HE2 -0.00 0.05 0.07 -0.04 2.99 3.07 1newA13 LYS 46 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1newA13 ASP 47 H -0.02 0.14 0.21 -0.55 8.40 8.19 1newA13 ASP 47 HA -0.02 0.19 0.47 -0.75 4.63 4.51 1newA13 ASP 47 HB2 -0.01 -0.05 -0.02 -0.04 2.71 2.58 1newA13 ASP 47 HB3 -0.01 0.04 0.01 -0.04 2.70 2.69 1newA13 ALA 48 H -0.04 0.36 0.10 -0.55 8.40 8.28 1newA13 ALA 48 HA -0.05 0.18 0.22 -0.75 4.34 3.94 1newA13 ALA 48 HB3 -0.07 -0.05 -0.25 -0.04 1.41 0.99 1newA13 CYS 49 H -0.09 0.33 0.07 -0.55 8.50 8.26 1newA13 CYS 49 HA -0.18 0.19 0.96 -0.75 4.58 4.79 1newA13 CYS 49 HB2 -0.16 0.06 0.17 -0.04 2.97 3.00 1newA13 CYS 49 HB3 -0.30 0.01 0.04 -0.04 2.97 2.68 1newA13 LYS 50 H -0.18 0.33 0.11 -0.55 8.42 8.12 1newA13 LYS 50 HA -0.12 0.04 0.36 -0.75 4.32 3.85 1newA13 LYS 50 HB2 -0.14 0.07 0.11 -0.04 1.87 1.87 1newA13 LYS 50 HB3 -0.22 -0.07 0.07 -0.04 1.79 1.53 1newA13 LYS 50 HG2 -0.55 -0.08 0.07 -0.04 1.46 0.86 1newA13 LYS 50 HG3 -0.19 0.00 0.00 -0.04 1.46 1.23 1newA13 LYS 50 HD2 -0.21 0.22 0.00 -0.04 1.69 1.66 1newA13 LYS 50 HD3 -0.14 0.04 0.05 -0.04 1.68 1.59 1newA13 LYS 50 HE2 -0.22 -0.03 0.03 -0.04 2.99 2.72 1newA13 LYS 50 HE3 -0.68 -0.07 0.03 -0.04 2.99 2.24 1newA13 THR 51 H -0.02 0.50 0.01 -0.55 8.28 8.22 1newA13 THR 51 HA -0.01 0.12 0.42 -0.75 4.39 4.17 1newA13 THR 51 HB -0.02 0.14 -0.15 -0.04 4.32 4.26 1newA13 THR 51 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.12 1newA13 CYS 52 H 0.02 0.31 0.06 -0.55 8.50 8.35 1newA13 CYS 52 HA 0.02 0.10 0.34 -0.75 4.58 4.29 1newA13 CYS 52 HB2 0.04 0.12 0.15 -0.04 2.97 3.23 1newA13 CYS 52 HB3 0.12 -0.01 0.15 -0.04 2.97 3.19 1newA13 HIS 53 H 0.22 0.15 -0.17 -0.55 8.41 8.06 1newA13 HIS 53 HA -0.01 -0.03 0.30 -0.75 4.63 4.13 1newA13 HIS 53 HB2 -0.03 -0.04 0.02 -0.04 3.26 3.17 1newA13 HIS 53 HB3 -0.02 0.06 -0.08 -0.04 3.20 3.12 1newA13 HIS 53 HD2 0.02 -0.03 0.00 -0.04 6.97 6.92 1newA13 HIS 53 HE1 0.05 -0.02 -0.03 -0.04 7.75 7.71 1newA13 LYS 54 H 0.05 0.53 -0.65 -0.55 8.42 7.80 1newA13 LYS 54 HA 0.01 0.09 0.54 -0.75 4.32 4.21 1newA13 LYS 54 HB2 0.01 0.12 0.15 -0.04 1.87 2.11 1newA13 LYS 54 HB3 0.00 -0.03 0.13 -0.04 1.79 1.84 1newA13 LYS 54 HG2 0.01 0.07 -0.01 -0.04 1.46 1.49 1newA13 LYS 54 HG3 0.02 -0.12 -0.11 -0.04 1.46 1.20 1newA13 LYS 54 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 1newA13 LYS 54 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1newA13 LYS 54 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1newA13 LYS 54 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 1newA13 SER 55 H -0.02 0.60 -0.06 -0.55 8.46 8.43 1newA13 SER 55 HA -0.02 0.08 0.53 -0.75 4.49 4.33 1newA13 SER 55 HB2 -0.01 0.17 -0.14 -0.04 3.95 3.92 1newA13 SER 55 HB3 -0.04 0.09 0.03 -0.04 3.93 3.96 1newA13 ASN 56 H -0.05 0.15 0.12 -0.55 8.53 8.20 1newA13 ASN 56 HA -0.03 0.12 0.41 -0.75 4.76 4.50 1newA13 ASN 56 HB2 -0.04 0.00 0.11 -0.04 2.88 2.91 1newA13 ASN 56 HB3 -0.06 -0.02 -0.00 -0.04 2.79 2.67 1newA13 ASN 56 HD21 -0.04 0.01 0.13 -0.04 7.03 7.09 1newA13 ASN 56 HD22 -0.03 -0.02 0.03 -0.04 7.74 7.69 1newA13 ASN 57 H -0.10 0.04 -0.13 -0.55 8.53 7.80 1newA13 ASN 57 HA -0.12 -0.06 0.21 -0.75 4.76 4.03 1newA13 ASN 57 HB2 -0.26 0.19 0.01 -0.04 2.88 2.78 1newA13 ASN 57 HB3 -0.34 -0.03 -0.10 -0.04 2.79 2.27 1newA13 ASN 57 HD21 -1.49 -0.00 -0.06 -0.04 7.03 5.44 1newA13 ASN 57 HD22 -0.37 -0.01 -0.12 -0.04 7.74 7.20 1newA13 GLY 58 H -0.05 0.07 0.19 -0.55 8.43 8.09 1newA13 GLY 58 HA2 -0.01 0.07 0.44 -0.51 4.01 4.00 1newA13 GLY 58 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.82 1newA13 PRO 59 HA 0.05 0.15 0.41 -0.51 4.44 4.54 1newA13 PRO 59 HB2 0.13 -0.08 0.04 -0.04 2.28 2.32 1newA13 PRO 59 HB3 0.06 0.09 0.07 -0.04 2.02 2.20 1newA13 PRO 59 HG2 0.04 0.01 -0.02 -0.04 2.03 2.02 1newA13 PRO 59 HG3 0.05 0.04 0.01 -0.04 2.03 2.09 1newA13 PRO 59 HD2 -0.06 -0.01 -0.06 -0.04 3.68 3.50 1newA13 PRO 59 HD3 -0.00 0.11 0.08 -0.04 3.65 3.80 1newA13 THR 60 H 0.04 0.75 0.08 -0.55 8.28 8.61 1newA13 THR 60 HA 0.13 0.02 0.60 -0.75 4.39 4.39 1newA13 THR 60 HB 0.04 0.16 -0.31 -0.04 4.32 4.17 1newA13 THR 60 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 1newA13 LYS 61 H 0.05 0.16 -0.22 -0.55 8.42 7.86 1newA13 LYS 61 HA 0.02 0.21 0.76 -0.75 4.32 4.55 1newA13 LYS 61 HB2 0.01 -0.02 0.16 -0.04 1.87 1.99 1newA13 LYS 61 HB3 0.01 0.08 -0.08 -0.04 1.79 1.77 1newA13 LYS 61 HG2 0.02 0.04 0.09 -0.04 1.46 1.57 1newA13 LYS 61 HG3 0.03 0.08 0.03 -0.04 1.46 1.55 1newA13 LYS 61 HD2 0.01 0.00 0.03 -0.04 1.69 1.70 1newA13 LYS 61 HD3 0.01 0.03 0.04 -0.04 1.68 1.72 1newA13 LYS 61 HE2 0.02 0.04 0.07 -0.04 2.99 3.07 1newA13 LYS 61 HE3 0.01 -0.05 0.10 -0.04 2.99 3.01 1newA13 CYS 62 H 0.03 0.20 -0.39 -0.55 8.50 7.79 1newA13 CYS 62 HA 0.05 -0.01 0.30 -0.75 4.58 4.16 1newA13 CYS 62 HB2 0.01 0.03 -0.21 -0.04 2.97 2.76 1newA13 CYS 62 HB3 0.02 0.12 0.01 -0.04 2.97 3.08 1newA13 GLY 63 H 0.03 0.71 0.38 -0.55 8.43 9.01 1newA13 GLY 63 HA2 0.06 0.09 0.68 -0.51 4.01 4.32 1newA13 GLY 63 HA3 0.04 0.07 0.37 -0.51 4.01 3.98 1newA13 GLY 64 H 0.08 0.42 -0.12 -0.55 8.43 8.27 1newA13 GLY 64 HA2 0.06 0.11 0.39 -0.51 4.01 4.06 1newA13 GLY 64 HA3 0.08 -0.05 0.06 -0.51 4.01 3.59 1newA13 CYS 65 H 0.04 0.11 0.06 -0.55 8.50 8.16 1newA13 CYS 65 HA -0.01 0.11 0.52 -0.75 4.58 4.45 1newA13 CYS 65 HB2 -0.14 -0.07 0.17 -0.04 2.97 2.89 1newA13 CYS 65 HB3 -0.25 -0.01 0.02 -0.04 2.97 2.69 1newA13 HIS 66 H 0.09 0.05 0.10 -0.55 8.41 8.10 1newA13 HIS 66 HA 0.04 0.27 0.61 -0.75 4.63 4.80 1newA13 HIS 66 HB2 0.03 -0.02 0.11 -0.04 3.26 3.34 1newA13 HIS 66 HB3 0.03 0.16 -0.10 -0.04 3.20 3.24 1newA13 HIS 66 HD2 0.04 -0.01 0.08 -0.04 6.97 7.03 1newA13 HIS 66 HE1 0.02 -0.07 -0.06 -0.04 7.75 7.60 1newA13 ILE 67 H 0.10 0.40 0.17 -0.55 8.25 8.37 1newA13 ILE 67 HA 0.06 0.13 0.55 -0.75 4.18 4.17 1newA13 ILE 67 HB 0.05 0.05 0.11 -0.04 1.89 2.06 1newA13 ILE 67 HG12 0.04 -0.04 0.05 -0.04 1.49 1.50 1newA13 ILE 67 HG13 0.04 0.06 0.01 -0.04 1.21 1.28 1newA13 ILE 67 HG23 0.06 0.04 0.19 -0.04 0.93 1.18 1newA13 ILE 67 HD13 0.03 -0.01 0.02 -0.04 0.88 0.88 1newA13 LYS 68 H 0.08 0.57 -0.08 -0.55 8.42 8.43 1newA13 LYS 68 HA 0.04 0.12 0.16 -0.75 4.32 3.88 1newA13 LYS 68 HB2 0.07 0.07 -0.10 -0.04 1.87 1.87 1newA13 LYS 68 HB3 0.04 -0.02 0.05 -0.04 1.79 1.82 1newA13 LYS 68 HG2 -0.01 -0.01 -0.08 -0.04 1.46 1.32 1newA13 LYS 68 HG3 0.01 -0.02 -0.09 -0.04 1.46 1.32 1newA13 LYS 68 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.63 1newA13 LYS 68 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 1newA13 LYS 68 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1newA13 LYS 68 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92