============================================================================= 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 -4.091 -8.773 2.477 -99.200 -91.000 PHE 15 1.000 -1.391 -5.839 -1.129 -99.200 -91.000 HIS 17 0.900 1.526 -7.397 -6.409 -99.200 -91.000 HIS 20 0.900 -1.297 1.471 -5.579 -99.200 -91.000 HIS 30 0.900 7.625 -6.375 -3.728 -99.200 -91.000 HIS 45 0.900 -1.610 1.751 9.848 -99.200 -91.000 HIS 53 0.900 -1.515 6.260 -0.809 -99.200 -91.000 HIS 66 0.900 -7.664 1.143 7.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1newA8 ALA 1 HA 0.06 -0.04 0.19 -0.75 4.34 3.79 1newA8 ALA 1 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 1newA8 ASP 2 H 0.07 0.14 0.17 -0.55 8.40 8.23 1newA8 ASP 2 HA 0.12 0.07 0.79 -0.75 4.63 4.87 1newA8 ASP 2 HB2 0.05 0.08 0.13 -0.04 2.71 2.92 1newA8 ASP 2 HB3 0.06 -0.07 0.10 -0.04 2.70 2.74 1newA8 VAL 3 H 0.06 0.31 0.26 -0.55 8.24 8.33 1newA8 VAL 3 HA 0.13 0.04 0.74 -0.75 4.13 4.29 1newA8 VAL 3 HB 0.06 -0.02 -0.03 -0.04 2.12 2.09 1newA8 VAL 3 HG13 0.01 0.00 0.02 -0.04 0.97 0.96 1newA8 VAL 3 HG23 0.04 -0.00 0.02 -0.04 0.95 0.97 1newA8 VAL 4 H 0.02 0.77 0.07 -0.55 8.24 8.55 1newA8 VAL 4 HA -0.25 0.15 0.69 -0.75 4.13 3.97 1newA8 VAL 4 HB -1.23 -0.02 0.00 -0.04 2.12 0.83 1newA8 VAL 4 HG13 -0.52 0.02 0.02 -0.04 0.97 0.45 1newA8 VAL 4 HG23 -0.18 -0.00 -0.39 -0.04 0.95 0.34 1newA8 THR 5 H -0.10 0.04 -0.02 -0.55 8.28 7.65 1newA8 THR 5 HA 0.01 -0.00 0.57 -0.75 4.39 4.21 1newA8 THR 5 HB -0.08 -0.00 0.03 -0.04 4.32 4.23 1newA8 THR 5 HG23 -0.00 0.01 -0.26 -0.04 1.22 0.93 1newA8 TYR 6 H 0.13 0.53 0.41 -0.55 8.29 8.82 1newA8 TYR 6 HA -0.06 0.16 0.87 -0.75 4.56 4.77 1newA8 TYR 6 HB2 0.02 -0.04 0.14 -0.04 3.06 3.14 1newA8 TYR 6 HB3 -0.00 0.01 0.01 -0.04 2.98 2.95 1newA8 TYR 6 HD2 -0.16 -0.01 0.05 -0.04 7.15 6.99 1newA8 TYR 6 HE2 -0.52 -0.03 0.02 -0.04 6.85 6.28 1newA8 GLU 7 H 0.13 0.20 0.13 -0.55 8.60 8.52 1newA8 GLU 7 HA 0.06 0.09 0.76 -0.75 4.29 4.44 1newA8 GLU 7 HB2 0.03 -0.02 0.15 -0.04 2.09 2.21 1newA8 GLU 7 HB3 0.03 0.09 -0.01 -0.04 1.99 2.05 1newA8 GLU 7 HG2 0.00 0.02 -0.16 -0.04 2.34 2.16 1newA8 GLU 7 HG3 -0.02 -0.03 -0.16 -0.04 2.34 2.09 1newA8 ASN 8 H 0.09 0.62 0.09 -0.55 8.53 8.78 1newA8 ASN 8 HA 0.06 0.11 0.68 -0.75 4.76 4.85 1newA8 ASN 8 HB2 0.14 0.21 -0.53 -0.04 2.88 2.65 1newA8 ASN 8 HB3 0.06 -0.25 0.06 -0.04 2.79 2.62 1newA8 ASN 8 HD21 0.17 0.58 -0.02 -0.04 7.03 7.72 1newA8 ASN 8 HD22 0.11 -0.13 -0.11 -0.04 7.74 7.57 1newA8 LYS 9 H 0.01 0.07 0.10 -0.55 8.42 8.04 1newA8 LYS 9 HA 0.01 0.18 0.79 -0.75 4.32 4.54 1newA8 LYS 9 HB2 -0.01 0.02 0.11 -0.04 1.87 1.95 1newA8 LYS 9 HB3 -0.02 -0.02 0.11 -0.04 1.79 1.82 1newA8 LYS 9 HG2 -0.01 0.01 -0.08 -0.04 1.46 1.34 1newA8 LYS 9 HG3 -0.00 0.02 0.08 -0.04 1.46 1.51 1newA8 LYS 9 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.63 1newA8 LYS 9 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 1newA8 LYS 9 HE2 -0.01 0.01 0.01 -0.04 2.99 2.97 1newA8 LYS 9 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1newA8 LYS 10 H -0.03 -0.01 -0.04 -0.55 8.42 7.78 1newA8 LYS 10 HA -0.01 0.17 0.55 -0.75 4.32 4.28 1newA8 LYS 10 HB2 -0.32 -0.07 0.14 -0.04 1.87 1.58 1newA8 LYS 10 HB3 -0.20 0.07 0.10 -0.04 1.79 1.72 1newA8 LYS 10 HG2 -0.09 0.06 0.00 -0.04 1.46 1.39 1newA8 LYS 10 HG3 -0.07 -0.07 -0.09 -0.04 1.46 1.19 1newA8 LYS 10 HD2 -0.21 -0.04 0.03 -0.04 1.69 1.43 1newA8 LYS 10 HD3 -0.16 0.03 0.01 -0.04 1.68 1.52 1newA8 LYS 10 HE2 -0.07 0.02 0.00 -0.04 2.99 2.90 1newA8 LYS 10 HE3 -0.06 0.03 -0.02 -0.04 2.99 2.90 1newA8 GLY 11 H 0.04 0.48 -0.65 -0.55 8.43 7.77 1newA8 GLY 11 HA2 0.05 0.01 0.16 -0.51 4.01 3.72 1newA8 GLY 11 HA3 0.08 0.15 -0.30 -0.51 4.01 3.44 1newA8 ASN 12 H 0.05 0.22 0.10 -0.55 8.53 8.35 1newA8 ASN 12 HA 0.06 0.12 0.91 -0.75 4.76 5.09 1newA8 ASN 12 HB2 0.02 -0.01 0.17 -0.04 2.88 3.03 1newA8 ASN 12 HB3 0.02 0.03 -0.03 -0.04 2.79 2.76 1newA8 ASN 12 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.97 1newA8 ASN 12 HD22 0.01 0.01 -0.03 -0.04 7.74 7.68 1newA8 VAL 13 H 0.07 0.56 0.30 -0.55 8.24 8.62 1newA8 VAL 13 HA -0.03 0.30 0.65 -0.75 4.13 4.29 1newA8 VAL 13 HB -0.13 0.07 -0.12 -0.04 2.12 1.89 1newA8 VAL 13 HG13 0.10 -0.01 0.03 -0.04 0.97 1.05 1newA8 VAL 13 HG23 -0.09 -0.01 -0.21 -0.04 0.95 0.60 1newA8 THR 14 H 0.01 0.35 0.21 -0.55 8.28 8.29 1newA8 THR 14 HA 0.05 0.01 0.54 -0.75 4.39 4.24 1newA8 THR 14 HB 0.03 0.03 0.21 -0.04 4.32 4.55 1newA8 THR 14 HG23 0.04 -0.02 -0.02 -0.04 1.22 1.19 1newA8 PHE 15 H 0.19 0.49 0.12 -0.55 8.34 8.58 1newA8 PHE 15 HA -0.08 0.05 0.58 -0.75 4.62 4.42 1newA8 PHE 15 HB2 0.11 0.02 0.07 -0.04 3.15 3.31 1newA8 PHE 15 HB3 0.11 0.07 -0.16 -0.04 3.06 3.04 1newA8 PHE 15 HD2 -0.02 -0.09 -0.38 -0.04 7.28 6.75 1newA8 PHE 15 HE2 -0.15 -0.04 -0.11 -0.04 7.38 7.04 1newA8 PHE 15 HZ -0.05 -0.02 -0.05 -0.04 7.32 7.15 1newA8 ASP 16 H -0.16 0.22 0.18 -0.55 8.40 8.09 1newA8 ASP 16 HA 0.14 0.05 0.75 -0.75 4.63 4.81 1newA8 ASP 16 HB2 -0.61 0.11 0.10 -0.04 2.71 2.27 1newA8 ASP 16 HB3 0.04 -0.17 -0.12 -0.04 2.70 2.40 1newA8 HIS 17 H 0.23 0.52 0.26 -0.55 8.41 8.87 1newA8 HIS 17 HA 0.12 0.18 0.80 -0.75 4.63 4.98 1newA8 HIS 17 HB2 0.26 -0.05 -0.49 -0.04 3.26 2.95 1newA8 HIS 17 HB3 0.13 0.05 -0.12 -0.04 3.20 3.21 1newA8 HIS 17 HD2 0.18 0.00 0.06 -0.04 6.97 7.16 1newA8 HIS 17 HE1 0.13 0.03 -0.06 -0.04 7.75 7.80 1newA8 LYS 18 H 0.15 0.49 0.44 -0.55 8.42 8.95 1newA8 LYS 18 HA -0.01 0.13 0.55 -0.75 4.32 4.23 1newA8 LYS 18 HB2 0.03 0.17 0.17 -0.04 1.87 2.20 1newA8 LYS 18 HB3 0.06 -0.06 0.24 -0.04 1.79 1.99 1newA8 LYS 18 HG2 0.01 -0.01 0.05 -0.04 1.46 1.46 1newA8 LYS 18 HG3 0.02 0.06 0.00 -0.04 1.46 1.50 1newA8 LYS 18 HD2 0.03 -0.00 -0.07 -0.04 1.69 1.61 1newA8 LYS 18 HD3 0.03 -0.03 -0.45 -0.04 1.68 1.19 1newA8 LYS 18 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.91 1newA8 LYS 18 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 1newA8 ALA 19 H 0.11 0.19 0.15 -0.55 8.40 8.31 1newA8 ALA 19 HA 0.06 0.12 0.37 -0.75 4.34 4.14 1newA8 ALA 19 HB3 0.11 0.02 0.09 -0.04 1.41 1.59 1newA8 HIS 20 H 0.23 -0.04 -0.59 -0.55 8.41 7.47 1newA8 HIS 20 HA 0.02 0.17 0.71 -0.75 4.63 4.78 1newA8 HIS 20 HB2 0.05 0.02 -0.18 -0.04 3.26 3.11 1newA8 HIS 20 HB3 0.01 0.01 -0.09 -0.04 3.20 3.09 1newA8 HIS 20 HD2 0.01 0.03 -0.04 -0.04 6.97 6.92 1newA8 HIS 20 HE1 0.08 0.04 -0.03 -0.04 7.75 7.79 1newA8 ALA 21 H 0.09 0.55 -0.05 -0.55 8.40 8.44 1newA8 ALA 21 HA 0.02 -0.23 0.38 -0.75 4.34 3.77 1newA8 ALA 21 HB3 -0.03 0.04 0.18 -0.04 1.41 1.56 1newA8 GLU 22 H 0.02 0.59 -0.22 -0.55 8.60 8.45 1newA8 GLU 22 HA -0.00 0.02 0.37 -0.75 4.29 3.93 1newA8 GLU 22 HB2 -0.00 0.00 0.04 -0.04 2.09 2.09 1newA8 GLU 22 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 1newA8 GLU 22 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 1newA8 GLU 22 HG3 -0.00 0.06 -0.06 -0.04 2.34 2.29 1newA8 LYS 23 H -0.02 0.37 -0.37 -0.55 8.42 7.85 1newA8 LYS 23 HA -0.04 0.10 0.76 -0.75 4.32 4.38 1newA8 LYS 23 HB2 -0.11 0.08 0.21 -0.04 1.87 2.01 1newA8 LYS 23 HB3 -0.09 -0.02 -0.01 -0.04 1.79 1.63 1newA8 LYS 23 HG2 -0.04 -0.04 -0.05 -0.04 1.46 1.29 1newA8 LYS 23 HG3 -0.09 -0.02 0.05 -0.04 1.46 1.35 1newA8 LYS 23 HD2 -0.07 -0.02 0.01 -0.04 1.69 1.57 1newA8 LYS 23 HD3 -0.05 0.04 0.05 -0.04 1.68 1.69 1newA8 LYS 23 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 1newA8 LYS 23 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1newA8 LEU 24 H -0.04 0.49 0.07 -0.55 8.37 8.34 1newA8 LEU 24 HA -0.03 0.08 0.22 -0.75 4.35 3.86 1newA8 LEU 24 HB2 0.02 -0.08 -0.16 -0.04 1.64 1.38 1newA8 LEU 24 HB3 0.01 -0.11 -0.21 -0.04 1.64 1.29 1newA8 LEU 24 HG -0.04 0.07 -0.06 -0.04 1.64 1.57 1newA8 LEU 24 HD13 -0.14 -0.03 -0.02 -0.04 0.93 0.70 1newA8 LEU 24 HD23 0.08 -0.02 -0.12 -0.04 0.89 0.79 1newA8 GLY 25 H 0.00 0.52 0.05 -0.55 8.43 8.45 1newA8 GLY 25 HA2 -0.00 0.09 0.25 -0.51 4.01 3.84 1newA8 GLY 25 HA3 0.00 0.19 0.53 -0.51 4.01 4.22 1newA8 CYS 26 H 0.02 0.11 0.03 -0.55 8.50 8.12 1newA8 CYS 26 HA 0.11 0.02 0.39 -0.75 4.58 4.35 1newA8 CYS 26 HB2 0.03 0.07 0.15 -0.04 2.97 3.17 1newA8 CYS 26 HB3 0.05 -0.02 0.03 -0.04 2.97 2.99 1newA8 ASP 27 H 0.04 0.66 0.38 -0.55 8.40 8.94 1newA8 ASP 27 HA 0.09 -0.04 -0.15 -0.75 4.63 3.77 1newA8 ASP 27 HB2 0.02 0.15 0.10 -0.04 2.71 2.94 1newA8 ASP 27 HB3 0.03 0.03 0.14 -0.04 2.70 2.85 1newA8 ALA 28 H 0.03 -0.03 -1.17 -0.55 8.40 6.69 1newA8 ALA 28 HA 0.00 0.17 0.71 -0.75 4.34 4.47 1newA8 ALA 28 HB3 -0.01 0.02 -0.09 -0.04 1.41 1.30 1newA8 CYS 29 H 0.01 0.29 0.12 -0.55 8.50 8.38 1newA8 CYS 29 HA -0.08 0.13 0.75 -0.75 4.58 4.63 1newA8 CYS 29 HB2 -0.15 -0.00 0.14 -0.04 2.97 2.91 1newA8 CYS 29 HB3 -0.27 -0.07 -0.02 -0.04 2.97 2.57 1newA8 HIS 30 H 0.08 0.37 0.14 -0.55 8.41 8.45 1newA8 HIS 30 HA 0.02 0.15 0.55 -0.75 4.63 4.59 1newA8 HIS 30 HB2 0.02 -0.04 -0.26 -0.04 3.26 2.95 1newA8 HIS 30 HB3 0.03 -0.05 -0.10 -0.04 3.20 3.03 1newA8 HIS 30 HD2 0.05 -0.00 -0.00 -0.04 6.97 6.97 1newA8 HIS 30 HE1 0.11 -0.03 -0.20 -0.04 7.75 7.58 1newA8 GLU 31 H 0.14 0.21 -0.16 -0.55 8.60 8.24 1newA8 GLU 31 HA 0.05 0.03 0.30 -0.75 4.29 3.92 1newA8 GLU 31 HB2 0.03 0.19 -0.10 -0.04 2.09 2.17 1newA8 GLU 31 HB3 0.04 -0.02 0.02 -0.04 1.99 1.99 1newA8 GLU 31 HG2 0.02 -0.02 -0.16 -0.04 2.34 2.15 1newA8 GLU 31 HG3 0.02 0.05 0.06 -0.04 2.34 2.42 1newA8 GLY 32 H 0.03 0.09 0.02 -0.55 8.43 8.03 1newA8 GLY 32 HA2 0.01 -0.01 0.34 -0.51 4.01 3.83 1newA8 GLY 32 HA3 0.01 0.10 0.21 -0.51 4.01 3.83 1newA8 THR 33 H -0.01 -0.02 0.02 -0.55 8.28 7.73 1newA8 THR 33 HA -0.03 0.00 0.37 -0.75 4.39 3.98 1newA8 THR 33 HB -0.00 0.21 0.29 -0.04 4.32 4.77 1newA8 THR 33 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 1newA8 PRO 34 HA -0.13 0.03 0.25 -0.51 4.44 4.08 1newA8 PRO 34 HB2 -0.72 0.06 -0.09 -0.04 2.28 1.48 1newA8 PRO 34 HB3 -0.94 -0.07 -0.01 -0.04 2.02 0.96 1newA8 PRO 34 HG2 -0.15 0.10 0.02 -0.04 2.03 1.96 1newA8 PRO 34 HG3 -0.22 0.01 0.01 -0.04 2.03 1.80 1newA8 PRO 34 HD2 -0.07 0.14 0.17 -0.04 3.68 3.87 1newA8 PRO 34 HD3 -0.10 -0.00 0.12 -0.04 3.65 3.62 1newA8 ALA 35 H 0.03 0.04 0.16 -0.55 8.40 8.09 1newA8 ALA 35 HA 0.01 0.18 0.83 -0.75 4.34 4.60 1newA8 ALA 35 HB3 0.03 0.03 0.01 -0.04 1.41 1.44 1newA8 LYS 36 H 0.12 0.30 0.29 -0.55 8.42 8.58 1newA8 LYS 36 HA 0.18 0.06 0.25 -0.75 4.32 4.06 1newA8 LYS 36 HB2 0.09 -0.01 0.22 -0.04 1.87 2.12 1newA8 LYS 36 HB3 0.07 0.27 0.30 -0.04 1.79 2.39 1newA8 LYS 36 HG2 0.05 0.05 -0.10 -0.04 1.46 1.41 1newA8 LYS 36 HG3 0.06 -0.07 -0.18 -0.04 1.46 1.22 1newA8 LYS 36 HD2 0.04 -0.02 -0.17 -0.04 1.69 1.50 1newA8 LYS 36 HD3 0.05 -0.06 -0.36 -0.04 1.68 1.27 1newA8 LYS 36 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 1newA8 LYS 36 HE3 0.03 -0.05 -0.05 -0.04 2.99 2.88 1newA8 ILE 37 H 0.09 0.35 0.23 -0.55 8.25 8.37 1newA8 ILE 37 HA 0.04 0.17 0.58 -0.75 4.18 4.21 1newA8 ILE 37 HB -0.03 -0.03 -0.02 -0.04 1.89 1.78 1newA8 ILE 37 HG12 -0.02 0.17 -0.06 -0.04 1.49 1.54 1newA8 ILE 37 HG13 -0.01 -0.12 -0.49 -0.04 1.21 0.55 1newA8 ILE 37 HG23 -0.06 0.00 -0.04 -0.04 0.93 0.80 1newA8 ILE 37 HD13 -0.53 0.03 -0.21 -0.04 0.88 0.13 1newA8 ALA 38 H 0.00 0.19 0.07 -0.55 8.40 8.12 1newA8 ALA 38 HA 0.01 0.23 0.70 -0.75 4.34 4.53 1newA8 ALA 38 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 1newA8 ILE 39 H -0.01 0.44 -0.03 -0.55 8.25 8.11 1newA8 ILE 39 HA -0.04 -0.18 0.80 -0.75 4.18 4.00 1newA8 ILE 39 HB -0.04 0.11 0.11 -0.04 1.89 2.03 1newA8 ILE 39 HG12 -0.03 -0.04 -0.15 -0.04 1.49 1.23 1newA8 ILE 39 HG13 -0.03 0.11 -0.02 -0.04 1.21 1.22 1newA8 ILE 39 HG23 -0.13 0.01 -0.10 -0.04 0.93 0.67 1newA8 ILE 39 HD13 -0.09 -0.02 -0.02 -0.04 0.88 0.71 1newA8 ASP 40 H -0.05 -0.05 -0.06 -0.55 8.40 7.69 1newA8 ASP 40 HA -0.08 0.19 0.42 -0.75 4.63 4.41 1newA8 ASP 40 HB2 -0.03 -0.13 -0.01 -0.04 2.71 2.49 1newA8 ASP 40 HB3 -0.04 0.10 0.08 -0.04 2.70 2.80 1newA8 LYS 41 H -0.05 0.14 0.12 -0.55 8.42 8.08 1newA8 LYS 41 HA -0.20 0.15 0.52 -0.75 4.32 4.04 1newA8 LYS 41 HB2 -0.13 0.11 -0.12 -0.04 1.87 1.68 1newA8 LYS 41 HB3 -0.08 -0.00 -0.01 -0.04 1.79 1.66 1newA8 LYS 41 HG2 -0.29 0.02 0.17 -0.04 1.46 1.31 1newA8 LYS 41 HG3 -0.18 0.02 0.06 -0.04 1.46 1.32 1newA8 LYS 41 HD2 -0.06 0.01 0.01 -0.04 1.69 1.60 1newA8 LYS 41 HD3 -0.06 -0.03 0.03 -0.04 1.68 1.59 1newA8 LYS 41 HE2 -0.03 0.01 0.03 -0.04 2.99 2.96 1newA8 LYS 41 HE3 -0.03 0.02 0.07 -0.04 2.99 3.01 1newA8 LYS 42 H -0.01 -0.11 0.05 -0.55 8.42 7.80 1newA8 LYS 42 HA 0.03 0.33 0.84 -0.75 4.32 4.77 1newA8 LYS 42 HB2 -0.01 0.03 -0.05 -0.04 1.87 1.80 1newA8 LYS 42 HB3 -0.00 -0.06 0.21 -0.04 1.79 1.89 1newA8 LYS 42 HG2 0.01 0.00 -0.05 -0.04 1.46 1.38 1newA8 LYS 42 HG3 0.01 0.09 0.03 -0.04 1.46 1.54 1newA8 LYS 42 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.65 1newA8 LYS 42 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1newA8 LYS 42 HE2 0.00 0.03 -0.00 -0.04 2.99 2.97 1newA8 LYS 42 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1newA8 SER 43 H 0.00 0.31 0.23 -0.55 8.46 8.46 1newA8 SER 43 HA 0.01 0.09 0.37 -0.75 4.49 4.20 1newA8 SER 43 HB2 -0.01 0.11 0.22 -0.04 3.95 4.23 1newA8 SER 43 HB3 -0.02 -0.00 0.11 -0.04 3.93 3.98 1newA8 ALA 44 H 0.01 0.10 -0.04 -0.55 8.40 7.92 1newA8 ALA 44 HA -0.01 -0.12 0.35 -0.75 4.34 3.81 1newA8 ALA 44 HB3 0.07 0.03 -0.08 -0.04 1.41 1.39 1newA8 HIS 45 H 0.13 0.29 -1.02 -0.55 8.41 7.26 1newA8 HIS 45 HA 0.01 0.12 0.44 -0.75 4.63 4.44 1newA8 HIS 45 HB2 -0.00 -0.15 -0.37 -0.04 3.26 2.70 1newA8 HIS 45 HB3 0.00 0.10 -0.02 -0.04 3.20 3.24 1newA8 HIS 45 HD2 0.03 -0.13 -0.34 -0.04 6.97 6.49 1newA8 HIS 45 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 1newA8 LYS 46 H 0.03 0.28 -0.26 -0.55 8.42 7.92 1newA8 LYS 46 HA -0.00 0.19 0.80 -0.75 4.32 4.56 1newA8 LYS 46 HB2 0.03 0.05 -0.08 -0.04 1.87 1.83 1newA8 LYS 46 HB3 0.02 -0.16 0.14 -0.04 1.79 1.75 1newA8 LYS 46 HG2 0.00 0.03 -0.15 -0.04 1.46 1.30 1newA8 LYS 46 HG3 0.01 0.04 0.00 -0.04 1.46 1.47 1newA8 LYS 46 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1newA8 LYS 46 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.57 1newA8 LYS 46 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1newA8 LYS 46 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1newA8 ASP 47 H 0.00 0.08 0.21 -0.55 8.40 8.15 1newA8 ASP 47 HA -0.01 0.16 0.45 -0.75 4.63 4.48 1newA8 ASP 47 HB2 -0.01 -0.08 0.12 -0.04 2.71 2.69 1newA8 ASP 47 HB3 -0.01 0.08 0.06 -0.04 2.70 2.78 1newA8 ALA 48 H -0.01 0.30 -0.03 -0.55 8.40 8.12 1newA8 ALA 48 HA -0.03 0.24 0.57 -0.75 4.34 4.36 1newA8 ALA 48 HB3 -0.05 -0.03 -0.19 -0.04 1.41 1.10 1newA8 CYS 49 H -0.03 -0.07 0.06 -0.55 8.50 7.90 1newA8 CYS 49 HA 0.03 0.03 0.02 -0.75 4.58 3.92 1newA8 CYS 49 HB2 -0.03 0.13 0.18 -0.04 2.97 3.21 1newA8 CYS 49 HB3 -0.06 0.04 -0.00 -0.04 2.97 2.91 1newA8 LYS 50 H -0.06 0.49 0.11 -0.55 8.42 8.41 1newA8 LYS 50 HA -0.02 -0.01 0.31 -0.75 4.32 3.86 1newA8 LYS 50 HB2 -0.10 0.05 -0.11 -0.04 1.87 1.67 1newA8 LYS 50 HB3 -0.07 -0.01 -0.05 -0.04 1.79 1.62 1newA8 LYS 50 HG2 -0.17 -0.02 0.06 -0.04 1.46 1.30 1newA8 LYS 50 HG3 -0.29 -0.05 0.08 -0.04 1.46 1.17 1newA8 LYS 50 HD2 -0.81 -0.08 0.04 -0.04 1.69 0.80 1newA8 LYS 50 HD3 -0.44 0.05 0.07 -0.04 1.68 1.33 1newA8 LYS 50 HE2 -0.11 0.00 0.01 -0.04 2.99 2.85 1newA8 LYS 50 HE3 -0.13 -0.07 0.04 -0.04 2.99 2.79 1newA8 THR 51 H 0.00 0.55 -0.41 -0.55 8.28 7.87 1newA8 THR 51 HA -0.00 -0.02 0.48 -0.75 4.39 4.09 1newA8 THR 51 HB -0.01 0.23 0.12 -0.04 4.32 4.62 1newA8 THR 51 HG23 -0.01 -0.04 -0.03 -0.04 1.22 1.10 1newA8 CYS 52 H 0.01 0.33 -0.17 -0.55 8.50 8.12 1newA8 CYS 52 HA -0.07 0.07 0.52 -0.75 4.58 4.35 1newA8 CYS 52 HB2 -0.04 0.04 0.06 -0.04 2.97 2.99 1newA8 CYS 52 HB3 -0.03 -0.00 0.08 -0.04 2.97 2.98 1newA8 HIS 53 H -0.01 0.51 -0.55 -0.55 8.41 7.81 1newA8 HIS 53 HA -0.01 0.14 0.54 -0.75 4.63 4.55 1newA8 HIS 53 HB2 -0.02 0.13 -0.27 -0.04 3.26 3.07 1newA8 HIS 53 HB3 -0.02 -0.05 -0.00 -0.04 3.20 3.09 1newA8 HIS 53 HD2 0.02 0.06 -0.17 -0.04 6.97 6.83 1newA8 HIS 53 HE1 0.04 -0.13 -0.10 -0.04 7.75 7.52 1newA8 LYS 54 H 0.05 0.73 0.30 -0.55 8.42 8.94 1newA8 LYS 54 HA 0.02 0.01 0.52 -0.75 4.32 4.12 1newA8 LYS 54 HB2 0.00 0.11 0.25 -0.04 1.87 2.19 1newA8 LYS 54 HB3 0.00 -0.06 0.13 -0.04 1.79 1.82 1newA8 LYS 54 HG2 0.00 -0.06 0.13 -0.04 1.46 1.49 1newA8 LYS 54 HG3 0.01 0.19 0.13 -0.04 1.46 1.75 1newA8 LYS 54 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.64 1newA8 LYS 54 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.59 1newA8 LYS 54 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.87 1newA8 LYS 54 HE3 -0.02 0.02 -0.29 -0.04 2.99 2.66 1newA8 SER 55 H -0.02 0.03 -0.56 -0.55 8.46 7.36 1newA8 SER 55 HA -0.01 0.12 0.29 -0.75 4.49 4.14 1newA8 SER 55 HB2 -0.01 0.03 -0.05 -0.04 3.95 3.87 1newA8 SER 55 HB3 -0.03 -0.02 0.12 -0.04 3.93 3.96 1newA8 ASN 56 H -0.03 0.84 -0.02 -0.55 8.53 8.78 1newA8 ASN 56 HA -0.07 -0.02 0.35 -0.75 4.76 4.26 1newA8 ASN 56 HB2 -0.26 -0.01 -0.47 -0.04 2.88 2.10 1newA8 ASN 56 HB3 -0.25 -0.04 -0.14 -0.04 2.79 2.33 1newA8 ASN 56 HD21 -0.09 -0.13 0.09 -0.04 7.03 6.86 1newA8 ASN 56 HD22 -0.08 -0.02 0.04 -0.04 7.74 7.65 1newA8 ASN 57 H -0.05 0.06 0.03 -0.55 8.53 8.02 1newA8 ASN 57 HA 0.00 -0.03 0.32 -0.75 4.76 4.29 1newA8 ASN 57 HB2 0.01 -0.01 -0.19 -0.04 2.88 2.64 1newA8 ASN 57 HB3 0.23 0.25 -0.04 -0.04 2.79 3.19 1newA8 ASN 57 HD21 0.24 0.10 -0.14 -0.04 7.03 7.19 1newA8 ASN 57 HD22 0.10 -0.03 -0.04 -0.04 7.74 7.72 1newA8 GLY 58 H 0.03 0.08 0.07 -0.55 8.43 8.07 1newA8 GLY 58 HA2 0.02 0.06 0.37 -0.51 4.01 3.95 1newA8 GLY 58 HA3 0.02 0.02 0.32 -0.51 4.01 3.87 1newA8 PRO 59 HA 0.02 0.07 0.43 -0.51 4.44 4.46 1newA8 PRO 59 HB2 0.00 -0.06 0.07 -0.04 2.28 2.25 1newA8 PRO 59 HB3 0.02 0.07 0.05 -0.04 2.02 2.12 1newA8 PRO 59 HG2 0.04 0.04 -0.02 -0.04 2.03 2.05 1newA8 PRO 59 HG3 0.03 0.06 0.02 -0.04 2.03 2.10 1newA8 PRO 59 HD2 0.05 -0.03 0.11 -0.04 3.68 3.76 1newA8 PRO 59 HD3 0.03 0.12 0.08 -0.04 3.65 3.84 1newA8 THR 60 H 0.04 0.70 -0.10 -0.55 8.28 8.37 1newA8 THR 60 HA 0.07 0.11 0.60 -0.75 4.39 4.42 1newA8 THR 60 HB 0.09 0.34 0.00 -0.04 4.32 4.71 1newA8 THR 60 HG23 0.03 0.02 0.01 -0.04 1.22 1.24 1newA8 LYS 61 H 0.02 0.13 -0.04 -0.55 8.42 7.98 1newA8 LYS 61 HA 0.01 0.10 0.23 -0.75 4.32 3.90 1newA8 LYS 61 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 1newA8 LYS 61 HB3 0.01 0.05 0.08 -0.04 1.79 1.89 1newA8 LYS 61 HG2 0.02 0.08 0.11 -0.04 1.46 1.63 1newA8 LYS 61 HG3 0.02 -0.01 -0.04 -0.04 1.46 1.38 1newA8 LYS 61 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 1newA8 LYS 61 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 1newA8 LYS 61 HE2 0.01 0.06 0.00 -0.04 2.99 3.02 1newA8 LYS 61 HE3 0.01 -0.03 0.04 -0.04 2.99 2.98 1newA8 CYS 62 H 0.01 0.73 0.42 -0.55 8.50 9.11 1newA8 CYS 62 HA 0.01 0.08 0.38 -0.75 4.58 4.30 1newA8 CYS 62 HB2 0.01 0.03 0.06 -0.04 2.97 3.03 1newA8 CYS 62 HB3 0.02 0.02 0.00 -0.04 2.97 2.97 1newA8 GLY 63 H 0.03 0.55 0.43 -0.55 8.43 8.89 1newA8 GLY 63 HA2 0.08 0.05 0.44 -0.51 4.01 4.07 1newA8 GLY 63 HA3 0.04 0.02 0.39 -0.51 4.01 3.94 1newA8 GLY 64 H 0.03 0.51 -0.22 -0.55 8.43 8.21 1newA8 GLY 64 HA2 0.00 0.12 0.60 -0.51 4.01 4.22 1newA8 GLY 64 HA3 -0.02 0.22 0.00 -0.51 4.01 3.70 1newA8 CYS 65 H -0.09 0.19 0.05 -0.55 8.50 8.10 1newA8 CYS 65 HA -0.13 0.07 0.47 -0.75 4.58 4.24 1newA8 CYS 65 HB2 -0.30 -0.01 0.11 -0.04 2.97 2.74 1newA8 CYS 65 HB3 -0.33 -0.04 -0.04 -0.04 2.97 2.51 1newA8 HIS 66 H -0.04 0.07 -0.15 -0.55 8.41 7.74 1newA8 HIS 66 HA 0.02 0.17 0.29 -0.75 4.63 4.36 1newA8 HIS 66 HB2 0.02 -0.08 0.11 -0.04 3.26 3.26 1newA8 HIS 66 HB3 0.02 0.17 -0.01 -0.04 3.20 3.33 1newA8 HIS 66 HD2 0.04 0.05 0.03 -0.04 6.97 7.05 1newA8 HIS 66 HE1 0.03 -0.06 -0.05 -0.04 7.75 7.63 1newA8 ILE 67 H 0.03 0.46 -0.09 -0.55 8.25 8.10 1newA8 ILE 67 HA 0.04 0.11 0.49 -0.75 4.18 4.06 1newA8 ILE 67 HB 0.02 -0.00 0.20 -0.04 1.89 2.07 1newA8 ILE 67 HG12 0.01 0.18 -0.02 -0.04 1.49 1.61 1newA8 ILE 67 HG13 0.01 -0.09 0.06 -0.04 1.21 1.15 1newA8 ILE 67 HG23 0.02 -0.02 -0.02 -0.04 0.93 0.87 1newA8 ILE 67 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.76 1newA8 LYS 68 H 0.06 0.58 -0.11 -0.55 8.42 8.40 1newA8 LYS 68 HA 0.03 0.06 0.10 -0.75 4.32 3.76 1newA8 LYS 68 HB2 0.02 -0.01 -0.31 -0.04 1.87 1.53 1newA8 LYS 68 HB3 0.02 0.14 0.04 -0.04 1.79 1.96 1newA8 LYS 68 HG2 0.02 -0.01 0.02 -0.04 1.46 1.44 1newA8 LYS 68 HG3 0.02 -0.00 -0.02 -0.04 1.46 1.42 1newA8 LYS 68 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 1newA8 LYS 68 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1newA8 LYS 68 HE2 0.02 0.03 0.04 -0.04 2.99 3.04 1newA8 LYS 68 HE3 0.01 -0.01 0.02 -0.04 2.99 2.98