============================================================================= 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 -4.729 -9.489 2.029 -99.200 -91.000 PHE 15 1.000 -2.268 -5.073 0.960 -99.200 -91.000 HIS 17 0.900 1.743 -7.022 -6.678 -99.200 -91.000 HIS 20 0.900 -1.417 1.669 -5.860 -99.200 -91.000 HIS 30 0.900 7.753 -5.967 -3.893 -99.200 -91.000 HIS 45 0.900 -2.151 1.444 9.940 -99.200 -91.000 HIS 53 0.900 -1.997 5.739 -0.440 -99.200 -91.000 HIS 66 0.900 -7.809 0.803 6.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1newA7 ALA 1 HA -0.04 0.06 0.04 -0.75 4.34 3.64 1newA7 ALA 1 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 1newA7 ASP 2 H 0.03 0.13 0.15 -0.55 8.40 8.16 1newA7 ASP 2 HA 0.09 0.04 0.83 -0.75 4.63 4.84 1newA7 ASP 2 HB2 0.03 0.11 0.15 -0.04 2.71 2.95 1newA7 ASP 2 HB3 0.02 0.04 0.20 -0.04 2.70 2.92 1newA7 VAL 3 H 0.00 0.20 0.21 -0.55 8.24 8.11 1newA7 VAL 3 HA 0.01 0.14 0.81 -0.75 4.13 4.33 1newA7 VAL 3 HB -0.03 0.01 0.11 -0.04 2.12 2.17 1newA7 VAL 3 HG13 -0.04 0.01 -0.02 -0.04 0.97 0.89 1newA7 VAL 3 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.83 1newA7 VAL 4 H -0.09 0.76 0.04 -0.55 8.24 8.40 1newA7 VAL 4 HA -0.33 0.15 0.69 -0.75 4.13 3.89 1newA7 VAL 4 HB -0.37 -0.03 0.03 -0.04 2.12 1.71 1newA7 VAL 4 HG13 -0.65 0.02 -0.01 -0.04 0.97 0.29 1newA7 VAL 4 HG23 -0.16 0.00 -0.36 -0.04 0.95 0.39 1newA7 THR 5 H -0.25 0.09 -0.01 -0.55 8.28 7.57 1newA7 THR 5 HA -0.19 0.02 0.72 -0.75 4.39 4.18 1newA7 THR 5 HB -0.14 -0.00 0.04 -0.04 4.32 4.17 1newA7 THR 5 HG23 -0.03 -0.00 -0.14 -0.04 1.22 1.00 1newA7 TYR 6 H -0.04 0.76 0.37 -0.55 8.29 8.83 1newA7 TYR 6 HA -0.08 0.06 0.76 -0.75 4.56 4.55 1newA7 TYR 6 HB2 -0.06 -0.04 0.12 -0.04 3.06 3.04 1newA7 TYR 6 HB3 -0.04 0.07 0.04 -0.04 2.98 3.01 1newA7 TYR 6 HD2 -0.47 -0.06 0.05 -0.04 7.15 6.63 1newA7 TYR 6 HE2 -0.40 -0.03 -0.01 -0.04 6.85 6.37 1newA7 GLU 7 H 0.11 0.16 0.11 -0.55 8.60 8.44 1newA7 GLU 7 HA 0.07 -0.03 0.64 -0.75 4.29 4.22 1newA7 GLU 7 HB2 0.05 0.03 0.10 -0.04 2.09 2.23 1newA7 GLU 7 HB3 0.04 0.03 0.06 -0.04 1.99 2.08 1newA7 GLU 7 HG2 0.03 -0.00 0.04 -0.04 2.34 2.37 1newA7 GLU 7 HG3 0.04 -0.00 0.05 -0.04 2.34 2.39 1newA7 ASN 8 H 0.08 0.16 0.16 -0.55 8.53 8.39 1newA7 ASN 8 HA 0.06 0.17 0.74 -0.75 4.76 4.98 1newA7 ASN 8 HB2 0.20 0.15 -0.23 -0.04 2.88 2.96 1newA7 ASN 8 HB3 0.11 -0.05 -0.26 -0.04 2.79 2.54 1newA7 ASN 8 HD21 0.18 0.22 -0.42 -0.04 7.03 6.97 1newA7 ASN 8 HD22 0.21 -0.04 -0.12 -0.04 7.74 7.75 1newA7 LYS 9 H 0.01 0.23 0.04 -0.55 8.42 8.15 1newA7 LYS 9 HA 0.00 0.11 0.42 -0.75 4.32 4.11 1newA7 LYS 9 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.90 1newA7 LYS 9 HB3 -0.02 0.04 0.12 -0.04 1.79 1.89 1newA7 LYS 9 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.43 1newA7 LYS 9 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 1newA7 LYS 9 HD2 -0.01 0.01 0.10 -0.04 1.69 1.75 1newA7 LYS 9 HD3 -0.01 0.00 0.04 -0.04 1.68 1.67 1newA7 LYS 9 HE2 -0.02 0.01 0.05 -0.04 2.99 2.99 1newA7 LYS 9 HE3 -0.02 -0.00 0.04 -0.04 2.99 2.97 1newA7 LYS 10 H 0.00 0.15 -1.00 -0.55 8.42 7.02 1newA7 LYS 10 HA -0.04 0.08 0.22 -0.75 4.32 3.83 1newA7 LYS 10 HB2 -0.10 0.06 -0.19 -0.04 1.87 1.60 1newA7 LYS 10 HB3 -0.28 -0.01 0.07 -0.04 1.79 1.53 1newA7 LYS 10 HG2 -0.06 0.04 0.11 -0.04 1.46 1.51 1newA7 LYS 10 HG3 -0.10 -0.03 0.04 -0.04 1.46 1.33 1newA7 LYS 10 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.55 1newA7 LYS 10 HD3 -0.19 -0.02 0.04 -0.04 1.68 1.47 1newA7 LYS 10 HE2 -0.04 0.00 -0.27 -0.04 2.99 2.65 1newA7 LYS 10 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.86 1newA7 GLY 11 H 0.02 0.13 -0.03 -0.55 8.43 8.00 1newA7 GLY 11 HA2 0.06 0.02 0.40 -0.51 4.01 3.99 1newA7 GLY 11 HA3 0.09 0.08 0.38 -0.51 4.01 4.05 1newA7 ASN 12 H 0.08 0.12 0.19 -0.55 8.53 8.38 1newA7 ASN 12 HA 0.12 -0.03 0.60 -0.75 4.76 4.70 1newA7 ASN 12 HB2 0.06 0.06 -0.02 -0.04 2.88 2.93 1newA7 ASN 12 HB3 0.06 -0.05 0.20 -0.04 2.79 2.96 1newA7 ASN 12 HD21 0.03 0.02 -0.27 -0.04 7.03 6.77 1newA7 ASN 12 HD22 0.03 0.01 -0.08 -0.04 7.74 7.65 1newA7 VAL 13 H 0.12 0.66 0.32 -0.55 8.24 8.80 1newA7 VAL 13 HA -0.01 0.36 0.78 -0.75 4.13 4.51 1newA7 VAL 13 HB -0.03 0.05 -0.05 -0.04 2.12 2.06 1newA7 VAL 13 HG13 0.31 0.01 -0.02 -0.04 0.97 1.23 1newA7 VAL 13 HG23 -0.31 -0.01 -0.23 -0.04 0.95 0.35 1newA7 THR 14 H 0.03 0.46 0.14 -0.55 8.28 8.35 1newA7 THR 14 HA 0.01 0.00 0.82 -0.75 4.39 4.47 1newA7 THR 14 HB 0.03 0.07 0.15 -0.04 4.32 4.53 1newA7 THR 14 HG23 0.00 -0.02 -0.15 -0.04 1.22 1.01 1newA7 PHE 15 H 0.10 0.29 -0.11 -0.55 8.34 8.06 1newA7 PHE 15 HA -0.12 0.10 0.74 -0.75 4.62 4.58 1newA7 PHE 15 HB2 -0.13 0.02 0.06 -0.04 3.15 3.06 1newA7 PHE 15 HB3 -0.07 0.10 -0.12 -0.04 3.06 2.93 1newA7 PHE 15 HD2 -0.01 -0.06 -0.09 -0.04 7.28 7.08 1newA7 PHE 15 HE2 0.15 -0.00 -0.02 -0.04 7.38 7.47 1newA7 PHE 15 HZ 0.16 -0.03 -0.04 -0.04 7.32 7.38 1newA7 ASP 16 H -0.23 0.28 0.20 -0.55 8.40 8.10 1newA7 ASP 16 HA -0.02 0.05 0.80 -0.75 4.63 4.71 1newA7 ASP 16 HB2 -1.10 0.07 0.11 -0.04 2.71 1.75 1newA7 ASP 16 HB3 -0.11 -0.20 -0.09 -0.04 2.70 2.25 1newA7 HIS 17 H 0.08 0.49 0.25 -0.55 8.41 8.69 1newA7 HIS 17 HA 0.04 0.19 0.82 -0.75 4.63 4.92 1newA7 HIS 17 HB2 0.04 -0.07 -0.43 -0.04 3.26 2.75 1newA7 HIS 17 HB3 0.02 0.04 -0.08 -0.04 3.20 3.14 1newA7 HIS 17 HD2 0.11 0.00 0.05 -0.04 6.97 7.09 1newA7 HIS 17 HE1 0.07 -0.02 -0.04 -0.04 7.75 7.71 1newA7 LYS 18 H 0.07 0.46 0.41 -0.55 8.42 8.81 1newA7 LYS 18 HA -0.08 0.15 0.59 -0.75 4.32 4.23 1newA7 LYS 18 HB2 0.01 0.12 0.19 -0.04 1.87 2.15 1newA7 LYS 18 HB3 0.02 -0.08 0.21 -0.04 1.79 1.90 1newA7 LYS 18 HG2 -0.01 -0.05 -0.00 -0.04 1.46 1.36 1newA7 LYS 18 HG3 -0.01 0.06 0.02 -0.04 1.46 1.49 1newA7 LYS 18 HD2 0.01 -0.03 -0.09 -0.04 1.69 1.54 1newA7 LYS 18 HD3 0.00 0.04 -0.04 -0.04 1.68 1.64 1newA7 LYS 18 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1newA7 LYS 18 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 1newA7 ALA 19 H 0.04 0.15 0.08 -0.55 8.40 8.12 1newA7 ALA 19 HA 0.05 0.10 0.32 -0.75 4.34 4.05 1newA7 ALA 19 HB3 0.07 0.00 0.06 -0.04 1.41 1.49 1newA7 HIS 20 H 0.13 -0.02 -0.70 -0.55 8.41 7.28 1newA7 HIS 20 HA 0.01 0.11 0.62 -0.75 4.63 4.62 1newA7 HIS 20 HB2 0.03 0.07 -0.13 -0.04 3.26 3.19 1newA7 HIS 20 HB3 0.01 0.04 -0.06 -0.04 3.20 3.14 1newA7 HIS 20 HD2 0.04 0.05 -0.00 -0.04 6.97 7.02 1newA7 HIS 20 HE1 0.06 0.02 -0.02 -0.04 7.75 7.76 1newA7 ALA 21 H 0.05 0.50 -0.02 -0.55 8.40 8.39 1newA7 ALA 21 HA 0.01 -0.19 0.37 -0.75 4.34 3.77 1newA7 ALA 21 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 1newA7 GLU 22 H 0.02 0.62 -0.32 -0.55 8.60 8.37 1newA7 GLU 22 HA -0.00 -0.02 0.31 -0.75 4.29 3.83 1newA7 GLU 22 HB2 0.01 0.15 0.01 -0.04 2.09 2.22 1newA7 GLU 22 HB3 0.00 -0.03 -0.05 -0.04 1.99 1.88 1newA7 GLU 22 HG2 0.01 0.09 -0.17 -0.04 2.34 2.24 1newA7 GLU 22 HG3 0.01 -0.05 -0.05 -0.04 2.34 2.21 1newA7 LYS 23 H -0.01 0.41 -0.24 -0.55 8.42 8.03 1newA7 LYS 23 HA -0.02 0.11 0.78 -0.75 4.32 4.43 1newA7 LYS 23 HB2 -0.06 0.05 0.11 -0.04 1.87 1.92 1newA7 LYS 23 HB3 -0.05 -0.04 0.04 -0.04 1.79 1.70 1newA7 LYS 23 HG2 -0.02 -0.03 -0.22 -0.04 1.46 1.15 1newA7 LYS 23 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.38 1newA7 LYS 23 HD2 -0.02 0.04 0.04 -0.04 1.69 1.70 1newA7 LYS 23 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 1newA7 LYS 23 HE2 -0.04 -0.03 0.00 -0.04 2.99 2.88 1newA7 LYS 23 HE3 -0.05 0.01 0.01 -0.04 2.99 2.92 1newA7 LEU 24 H -0.01 0.40 -0.01 -0.55 8.37 8.20 1newA7 LEU 24 HA -0.02 0.09 0.67 -0.75 4.35 4.34 1newA7 LEU 24 HB2 0.01 0.00 -0.19 -0.04 1.64 1.42 1newA7 LEU 24 HB3 0.01 -0.02 0.07 -0.04 1.64 1.66 1newA7 LEU 24 HG -0.06 0.02 -0.12 -0.04 1.64 1.43 1newA7 LEU 24 HD13 -0.11 -0.00 -0.05 -0.04 0.93 0.72 1newA7 LEU 24 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.79 1newA7 GLY 25 H 0.01 0.27 0.22 -0.55 8.43 8.38 1newA7 GLY 25 HA2 0.00 0.11 0.38 -0.51 4.01 3.99 1newA7 GLY 25 HA3 0.01 0.08 0.38 -0.51 4.01 3.97 1newA7 CYS 26 H 0.03 0.17 0.16 -0.55 8.50 8.31 1newA7 CYS 26 HA 0.13 0.18 0.70 -0.75 4.58 4.84 1newA7 CYS 26 HB2 0.05 0.00 0.11 -0.04 2.97 3.10 1newA7 CYS 26 HB3 0.10 0.04 0.07 -0.04 2.97 3.14 1newA7 ASP 27 H 0.05 0.06 0.09 -0.55 8.40 8.05 1newA7 ASP 27 HA 0.06 0.22 0.31 -0.75 4.63 4.46 1newA7 ASP 27 HB2 0.02 0.03 -0.06 -0.04 2.71 2.66 1newA7 ASP 27 HB3 0.02 0.07 0.04 -0.04 2.70 2.79 1newA7 ALA 28 H 0.03 -0.05 -0.81 -0.55 8.40 7.02 1newA7 ALA 28 HA 0.01 0.08 0.37 -0.75 4.34 4.04 1newA7 ALA 28 HB3 0.01 0.02 -0.08 -0.04 1.41 1.32 1newA7 CYS 29 H 0.01 0.38 -0.12 -0.55 8.50 8.21 1newA7 CYS 29 HA -0.07 0.16 0.84 -0.75 4.58 4.76 1newA7 CYS 29 HB2 -0.22 0.01 0.13 -0.04 2.97 2.84 1newA7 CYS 29 HB3 -0.26 -0.06 0.06 -0.04 2.97 2.67 1newA7 HIS 30 H 0.07 0.53 0.21 -0.55 8.41 8.67 1newA7 HIS 30 HA 0.03 0.14 0.74 -0.75 4.63 4.79 1newA7 HIS 30 HB2 0.03 -0.05 -0.15 -0.04 3.26 3.06 1newA7 HIS 30 HB3 0.04 -0.02 -0.06 -0.04 3.20 3.11 1newA7 HIS 30 HD2 0.06 -0.02 0.09 -0.04 6.97 7.05 1newA7 HIS 30 HE1 0.10 0.12 0.09 -0.04 7.75 8.01 1newA7 GLU 31 H 0.13 0.38 0.13 -0.55 8.60 8.69 1newA7 GLU 31 HA 0.06 0.05 0.29 -0.75 4.29 3.93 1newA7 GLU 31 HB2 0.04 0.11 -0.30 -0.04 2.09 1.90 1newA7 GLU 31 HB3 0.04 -0.01 -0.06 -0.04 1.99 1.91 1newA7 GLU 31 HG2 0.03 0.09 0.15 -0.04 2.34 2.57 1newA7 GLU 31 HG3 0.02 0.03 0.00 -0.04 2.34 2.36 1newA7 GLY 32 H 0.03 0.16 0.04 -0.55 8.43 8.12 1newA7 GLY 32 HA2 0.02 0.02 0.38 -0.51 4.01 3.92 1newA7 GLY 32 HA3 0.02 0.11 0.34 -0.51 4.01 3.97 1newA7 THR 33 H 0.03 0.71 0.08 -0.55 8.28 8.55 1newA7 THR 33 HA -0.01 0.09 0.43 -0.75 4.39 4.15 1newA7 THR 33 HB 0.01 -0.05 -0.00 -0.04 4.32 4.24 1newA7 THR 33 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.04 1newA7 PRO 34 HA -0.30 0.05 0.57 -0.51 4.44 4.25 1newA7 PRO 34 HB2 -0.60 0.06 -0.00 -0.04 2.28 1.69 1newA7 PRO 34 HB3 -0.39 -0.04 0.03 -0.04 2.02 1.57 1newA7 PRO 34 HG2 -0.11 0.06 0.09 -0.04 2.03 2.02 1newA7 PRO 34 HG3 -0.09 0.00 0.03 -0.04 2.03 1.93 1newA7 PRO 34 HD2 -0.05 0.13 0.15 -0.04 3.68 3.87 1newA7 PRO 34 HD3 -0.04 0.08 0.00 -0.04 3.65 3.65 1newA7 ALA 35 H -0.09 0.30 0.26 -0.55 8.40 8.32 1newA7 ALA 35 HA -0.03 0.10 0.52 -0.75 4.34 4.19 1newA7 ALA 35 HB3 0.01 0.03 -0.11 -0.04 1.41 1.30 1newA7 LYS 36 H 0.03 0.14 0.09 -0.55 8.42 8.13 1newA7 LYS 36 HA 0.09 0.04 0.40 -0.75 4.32 4.09 1newA7 LYS 36 HB2 0.05 0.07 0.06 -0.04 1.87 2.01 1newA7 LYS 36 HB3 0.03 0.00 0.11 -0.04 1.79 1.89 1newA7 LYS 36 HG2 0.02 0.00 0.09 -0.04 1.46 1.53 1newA7 LYS 36 HG3 0.03 -0.03 0.15 -0.04 1.46 1.57 1newA7 LYS 36 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1newA7 LYS 36 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1newA7 LYS 36 HE2 0.03 -0.06 -0.09 -0.04 2.99 2.83 1newA7 LYS 36 HE3 0.04 0.15 -0.31 -0.04 2.99 2.83 1newA7 ILE 37 H 0.16 0.15 0.31 -0.55 8.25 8.32 1newA7 ILE 37 HA 0.08 0.07 0.51 -0.75 4.18 4.09 1newA7 ILE 37 HB 0.07 -0.05 0.12 -0.04 1.89 1.99 1newA7 ILE 37 HG12 0.11 0.03 0.07 -0.04 1.49 1.65 1newA7 ILE 37 HG13 0.19 0.08 0.18 -0.04 1.21 1.61 1newA7 ILE 37 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.80 1newA7 ILE 37 HD13 -0.24 0.01 -0.02 -0.04 0.88 0.59 1newA7 ALA 38 H 0.04 0.15 0.11 -0.55 8.40 8.15 1newA7 ALA 38 HA 0.03 0.16 0.45 -0.75 4.34 4.23 1newA7 ALA 38 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 1newA7 ILE 39 H 0.07 0.60 0.03 -0.55 8.25 8.41 1newA7 ILE 39 HA 0.04 -0.14 0.60 -0.75 4.18 3.92 1newA7 ILE 39 HB 0.23 0.11 0.08 -0.04 1.89 2.26 1newA7 ILE 39 HG12 0.11 0.11 -0.11 -0.04 1.49 1.55 1newA7 ILE 39 HG13 0.12 0.05 -0.02 -0.04 1.21 1.32 1newA7 ILE 39 HG23 0.15 -0.05 -0.06 -0.04 0.93 0.92 1newA7 ILE 39 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.66 1newA7 ASP 40 H 0.04 -0.09 0.03 -0.55 8.40 7.83 1newA7 ASP 40 HA -0.01 0.10 0.35 -0.75 4.63 4.32 1newA7 ASP 40 HB2 -0.02 0.19 0.12 -0.04 2.71 2.96 1newA7 ASP 40 HB3 -0.00 -0.01 0.04 -0.04 2.70 2.68 1newA7 LYS 41 H 0.01 0.52 0.27 -0.55 8.42 8.67 1newA7 LYS 41 HA 0.01 0.03 0.55 -0.75 4.32 4.15 1newA7 LYS 41 HB2 -0.01 0.05 -0.05 -0.04 1.87 1.82 1newA7 LYS 41 HB3 -0.02 -0.00 0.11 -0.04 1.79 1.84 1newA7 LYS 41 HG2 -0.10 0.04 0.11 -0.04 1.46 1.47 1newA7 LYS 41 HG3 -0.04 0.02 -0.45 -0.04 1.46 0.95 1newA7 LYS 41 HD2 -0.03 0.00 -0.06 -0.04 1.69 1.56 1newA7 LYS 41 HD3 -0.05 0.00 -0.00 -0.04 1.68 1.60 1newA7 LYS 41 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.88 1newA7 LYS 41 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 1newA7 LYS 42 H 0.05 0.24 0.07 -0.55 8.42 8.23 1newA7 LYS 42 HA 0.04 0.14 0.17 -0.75 4.32 3.92 1newA7 LYS 42 HB2 0.01 0.14 -0.04 -0.04 1.87 1.94 1newA7 LYS 42 HB3 0.02 0.05 0.16 -0.04 1.79 1.98 1newA7 LYS 42 HG2 0.02 0.05 0.01 -0.04 1.46 1.50 1newA7 LYS 42 HG3 0.01 -0.12 -0.23 -0.04 1.46 1.08 1newA7 LYS 42 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 1newA7 LYS 42 HD3 0.00 0.03 -0.06 -0.04 1.68 1.61 1newA7 LYS 42 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1newA7 LYS 42 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1newA7 SER 43 H 0.05 -0.20 -0.77 -0.55 8.46 6.99 1newA7 SER 43 HA 0.01 0.24 0.71 -0.75 4.49 4.69 1newA7 SER 43 HB2 0.01 0.24 -0.07 -0.04 3.95 4.09 1newA7 SER 43 HB3 0.02 -0.18 0.10 -0.04 3.93 3.83 1newA7 ALA 44 H 0.02 0.24 0.04 -0.55 8.40 8.16 1newA7 ALA 44 HA -0.08 0.10 0.44 -0.75 4.34 4.05 1newA7 ALA 44 HB3 0.06 0.06 0.03 -0.04 1.41 1.53 1newA7 HIS 45 H 0.13 -0.11 -0.49 -0.55 8.41 7.40 1newA7 HIS 45 HA -0.01 0.23 0.39 -0.75 4.63 4.48 1newA7 HIS 45 HB2 0.00 -0.22 0.08 -0.04 3.26 3.08 1newA7 HIS 45 HB3 0.00 0.09 0.17 -0.04 3.20 3.42 1newA7 HIS 45 HD2 0.03 -0.13 -0.16 -0.04 6.97 6.67 1newA7 HIS 45 HE1 0.03 0.05 0.00 -0.04 7.75 7.79 1newA7 LYS 46 H -0.00 0.29 -0.75 -0.55 8.42 7.40 1newA7 LYS 46 HA 0.00 0.21 0.71 -0.75 4.32 4.50 1newA7 LYS 46 HB2 0.02 -0.06 -0.27 -0.04 1.87 1.52 1newA7 LYS 46 HB3 0.00 -0.06 -0.14 -0.04 1.79 1.55 1newA7 LYS 46 HG2 -0.00 0.02 -0.19 -0.04 1.46 1.24 1newA7 LYS 46 HG3 0.00 0.01 -0.03 -0.04 1.46 1.40 1newA7 LYS 46 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1newA7 LYS 46 HD3 0.00 0.04 0.04 -0.04 1.68 1.73 1newA7 LYS 46 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 1newA7 LYS 46 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1newA7 ASP 47 H -0.02 0.22 0.10 -0.55 8.40 8.15 1newA7 ASP 47 HA -0.04 0.20 0.47 -0.75 4.63 4.52 1newA7 ASP 47 HB2 -0.01 0.05 -0.37 -0.04 2.71 2.34 1newA7 ASP 47 HB3 -0.01 -0.01 -0.05 -0.04 2.70 2.59 1newA7 ALA 48 H -0.05 0.32 0.06 -0.55 8.40 8.19 1newA7 ALA 48 HA -0.05 0.26 0.75 -0.75 4.34 4.55 1newA7 ALA 48 HB3 -0.05 -0.06 -0.30 -0.04 1.41 0.96 1newA7 CYS 49 H -0.11 0.19 0.22 -0.55 8.50 8.25 1newA7 CYS 49 HA -0.20 0.21 0.94 -0.75 4.58 4.78 1newA7 CYS 49 HB2 -0.18 -0.00 0.22 -0.04 2.97 2.96 1newA7 CYS 49 HB3 -0.31 0.05 0.05 -0.04 2.97 2.72 1newA7 LYS 50 H -0.19 0.45 0.17 -0.55 8.42 8.29 1newA7 LYS 50 HA -0.15 0.05 0.35 -0.75 4.32 3.82 1newA7 LYS 50 HB2 -0.12 0.06 0.11 -0.04 1.87 1.88 1newA7 LYS 50 HB3 -0.21 0.01 0.09 -0.04 1.79 1.63 1newA7 LYS 50 HG2 -0.42 -0.07 0.10 -0.04 1.46 1.02 1newA7 LYS 50 HG3 -0.17 0.00 0.03 -0.04 1.46 1.28 1newA7 LYS 50 HD2 -0.13 0.02 0.05 -0.04 1.69 1.59 1newA7 LYS 50 HD3 -0.29 -0.04 0.02 -0.04 1.68 1.33 1newA7 LYS 50 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.86 1newA7 LYS 50 HE3 -0.09 -0.11 -0.45 -0.04 2.99 2.30 1newA7 THR 51 H -0.05 0.49 0.11 -0.55 8.28 8.28 1newA7 THR 51 HA -0.01 0.17 0.48 -0.75 4.39 4.27 1newA7 THR 51 HB -0.03 0.07 -0.22 -0.04 4.32 4.10 1newA7 THR 51 HG23 -0.02 0.06 -0.15 -0.04 1.22 1.07 1newA7 CYS 52 H 0.01 0.26 0.08 -0.55 8.50 8.31 1newA7 CYS 52 HA 0.02 0.11 0.26 -0.75 4.58 4.21 1newA7 CYS 52 HB2 0.03 0.11 0.13 -0.04 2.97 3.19 1newA7 CYS 52 HB3 0.11 -0.01 0.15 -0.04 2.97 3.18 1newA7 HIS 53 H 0.23 0.12 -0.16 -0.55 8.41 8.05 1newA7 HIS 53 HA -0.02 -0.03 0.32 -0.75 4.63 4.15 1newA7 HIS 53 HB2 -0.03 -0.04 -0.02 -0.04 3.26 3.13 1newA7 HIS 53 HB3 -0.02 0.10 -0.16 -0.04 3.20 3.08 1newA7 HIS 53 HD2 0.00 -0.06 -0.02 -0.04 6.97 6.85 1newA7 HIS 53 HE1 0.04 -0.02 -0.05 -0.04 7.75 7.68 1newA7 LYS 54 H 0.06 0.42 -0.60 -0.55 8.42 7.74 1newA7 LYS 54 HA 0.02 0.03 0.36 -0.75 4.32 3.97 1newA7 LYS 54 HB2 0.01 0.18 0.15 -0.04 1.87 2.16 1newA7 LYS 54 HB3 0.01 -0.03 0.12 -0.04 1.79 1.85 1newA7 LYS 54 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 1newA7 LYS 54 HG3 0.03 -0.14 -0.15 -0.04 1.46 1.16 1newA7 LYS 54 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.57 1newA7 LYS 54 HD3 -0.01 0.11 -0.10 -0.04 1.68 1.63 1newA7 LYS 54 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 1newA7 LYS 54 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1newA7 SER 55 H -0.01 0.47 -0.23 -0.55 8.46 8.14 1newA7 SER 55 HA -0.01 0.14 0.75 -0.75 4.49 4.62 1newA7 SER 55 HB2 -0.03 -0.05 0.00 -0.04 3.95 3.84 1newA7 SER 55 HB3 -0.02 0.11 -0.01 -0.04 3.93 3.98 1newA7 ASN 56 H -0.04 0.01 0.24 -0.55 8.53 8.20 1newA7 ASN 56 HA -0.02 0.09 0.50 -0.75 4.76 4.57 1newA7 ASN 56 HB2 -0.03 -0.01 -0.38 -0.04 2.88 2.42 1newA7 ASN 56 HB3 -0.03 -0.04 -0.13 -0.04 2.79 2.54 1newA7 ASN 56 HD21 -0.02 0.60 0.37 -0.04 7.03 7.95 1newA7 ASN 56 HD22 -0.01 -0.09 0.08 -0.04 7.74 7.68 1newA7 ASN 57 H -0.08 -0.02 0.18 -0.55 8.53 8.06 1newA7 ASN 57 HA -0.08 0.03 0.34 -0.75 4.76 4.29 1newA7 ASN 57 HB2 -0.19 -0.02 0.10 -0.04 2.88 2.72 1newA7 ASN 57 HB3 -0.17 0.03 0.13 -0.04 2.79 2.75 1newA7 ASN 57 HD21 -0.26 0.03 -0.59 -0.04 7.03 6.18 1newA7 ASN 57 HD22 -0.12 -0.02 -0.30 -0.04 7.74 7.26 1newA7 GLY 58 H -0.08 0.08 0.15 -0.55 8.43 8.03 1newA7 GLY 58 HA2 -0.02 0.09 0.44 -0.51 4.01 4.00 1newA7 GLY 58 HA3 -0.03 0.02 0.36 -0.51 4.01 3.85 1newA7 PRO 59 HA 0.05 0.06 0.26 -0.51 4.44 4.30 1newA7 PRO 59 HB2 0.22 -0.00 -0.06 -0.04 2.28 2.40 1newA7 PRO 59 HB3 0.08 0.12 -0.09 -0.04 2.02 2.08 1newA7 PRO 59 HG2 -0.38 0.03 -0.10 -0.04 2.03 1.54 1newA7 PRO 59 HG3 0.01 0.07 -0.05 -0.04 2.03 2.02 1newA7 PRO 59 HD2 -0.15 -0.01 -0.07 -0.04 3.68 3.41 1newA7 PRO 59 HD3 -0.04 0.12 0.08 -0.04 3.65 3.76 1newA7 THR 60 H 0.01 0.65 -0.59 -0.55 8.28 7.79 1newA7 THR 60 HA 0.09 0.05 0.42 -0.75 4.39 4.19 1newA7 THR 60 HB -0.01 0.16 -0.11 -0.04 4.32 4.32 1newA7 THR 60 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.13 1newA7 LYS 61 H 0.03 0.20 -0.05 -0.55 8.42 8.05 1newA7 LYS 61 HA 0.02 0.13 0.27 -0.75 4.32 3.98 1newA7 LYS 61 HB2 0.02 -0.03 0.16 -0.04 1.87 1.99 1newA7 LYS 61 HB3 0.02 0.05 0.06 -0.04 1.79 1.88 1newA7 LYS 61 HG2 0.02 0.11 0.18 -0.04 1.46 1.72 1newA7 LYS 61 HG3 0.03 -0.09 0.13 -0.04 1.46 1.49 1newA7 LYS 61 HD2 0.02 -0.05 0.07 -0.04 1.69 1.69 1newA7 LYS 61 HD3 0.01 0.02 0.06 -0.04 1.68 1.72 1newA7 LYS 61 HE2 0.01 0.13 0.11 -0.04 2.99 3.20 1newA7 LYS 61 HE3 0.02 -0.05 0.04 -0.04 2.99 2.95 1newA7 CYS 62 H 0.03 0.69 0.22 -0.55 8.50 8.90 1newA7 CYS 62 HA 0.03 0.08 0.30 -0.75 4.58 4.24 1newA7 CYS 62 HB2 0.02 0.02 0.05 -0.04 2.97 3.02 1newA7 CYS 62 HB3 0.03 0.00 -0.05 -0.04 2.97 2.91 1newA7 GLY 63 H 0.06 0.46 0.41 -0.55 8.43 8.81 1newA7 GLY 63 HA2 0.14 0.04 0.26 -0.51 4.01 3.94 1newA7 GLY 63 HA3 0.09 0.02 0.37 -0.51 4.01 3.98 1newA7 GLY 64 H 0.08 0.12 -0.11 -0.55 8.43 7.98 1newA7 GLY 64 HA2 0.07 -0.01 0.22 -0.51 4.01 3.78 1newA7 GLY 64 HA3 0.11 0.10 0.01 -0.51 4.01 3.71 1newA7 CYS 65 H 0.06 0.52 0.49 -0.55 8.50 9.02 1newA7 CYS 65 HA 0.03 0.01 0.52 -0.75 4.58 4.39 1newA7 CYS 65 HB2 -0.25 0.10 0.16 -0.04 2.97 2.94 1newA7 CYS 65 HB3 -0.20 -0.10 0.02 -0.04 2.97 2.65 1newA7 HIS 66 H 0.06 0.63 -0.00 -0.55 8.41 8.55 1newA7 HIS 66 HA 0.06 0.23 0.37 -0.75 4.63 4.53 1newA7 HIS 66 HB2 0.05 -0.10 0.07 -0.04 3.26 3.24 1newA7 HIS 66 HB3 0.05 0.13 -0.00 -0.04 3.20 3.33 1newA7 HIS 66 HD2 0.08 0.13 0.09 -0.04 6.97 7.22 1newA7 HIS 66 HE1 0.08 -0.10 -0.08 -0.04 7.75 7.61 1newA7 ILE 67 H 0.11 0.56 0.06 -0.55 8.25 8.43 1newA7 ILE 67 HA 0.07 0.08 0.55 -0.75 4.18 4.12 1newA7 ILE 67 HB 0.05 -0.04 0.16 -0.04 1.89 2.02 1newA7 ILE 67 HG12 0.05 0.04 -0.07 -0.04 1.49 1.46 1newA7 ILE 67 HG13 0.05 0.16 -0.01 -0.04 1.21 1.38 1newA7 ILE 67 HG23 0.04 -0.01 -0.09 -0.04 0.93 0.83 1newA7 ILE 67 HD13 0.03 -0.03 -0.02 -0.04 0.88 0.83 1newA7 LYS 68 H 0.06 0.29 0.03 -0.55 8.42 8.25 1newA7 LYS 68 HA 0.04 0.04 0.14 -0.75 4.32 3.78 1newA7 LYS 68 HB2 0.03 0.17 0.04 -0.04 1.87 2.07 1newA7 LYS 68 HB3 0.03 -0.01 0.05 -0.04 1.79 1.82 1newA7 LYS 68 HG2 0.03 -0.04 -0.12 -0.04 1.46 1.29 1newA7 LYS 68 HG3 0.03 0.01 -0.11 -0.04 1.46 1.35 1newA7 LYS 68 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1newA7 LYS 68 HD3 0.02 0.00 -0.02 -0.04 1.68 1.65 1newA7 LYS 68 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 1newA7 LYS 68 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96