============================================================================= 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 -3.284 -8.310 3.470 -99.200 -91.000 PHE 15 1.000 -1.389 -4.519 -1.164 -99.200 -91.000 HIS 17 0.900 1.470 -6.924 -6.534 -99.200 -91.000 HIS 20 0.900 -0.481 0.631 -4.571 -99.200 -91.000 HIS 30 0.900 7.470 -6.439 -3.642 -99.200 -91.000 HIS 45 0.900 -1.817 2.595 9.679 -99.200 -91.000 HIS 53 0.900 -1.574 5.871 -0.416 -99.200 -91.000 HIS 66 0.900 -7.710 0.879 6.836 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1newA35 ALA 1 HA -0.00 0.05 0.12 -0.75 4.34 3.75 1newA35 ALA 1 HB3 0.03 0.00 0.13 -0.04 1.41 1.53 1newA35 ASP 2 H 0.08 0.15 0.13 -0.55 8.40 8.21 1newA35 ASP 2 HA 0.16 0.04 0.63 -0.75 4.63 4.71 1newA35 ASP 2 HB2 0.06 0.05 0.15 -0.04 2.71 2.93 1newA35 ASP 2 HB3 0.07 -0.08 0.10 -0.04 2.70 2.74 1newA35 VAL 3 H 0.08 0.25 0.04 -0.55 8.24 8.06 1newA35 VAL 3 HA 0.14 0.09 0.75 -0.75 4.13 4.36 1newA35 VAL 3 HB 0.05 -0.02 0.06 -0.04 2.12 2.17 1newA35 VAL 3 HG13 0.05 0.05 -0.03 -0.04 0.97 1.00 1newA35 VAL 3 HG23 0.05 -0.03 -0.08 -0.04 0.95 0.85 1newA35 VAL 4 H 0.15 0.80 0.24 -0.55 8.24 8.88 1newA35 VAL 4 HA -0.01 0.09 0.61 -0.75 4.13 4.06 1newA35 VAL 4 HB 0.02 0.04 -0.14 -0.04 2.12 2.01 1newA35 VAL 4 HG13 -0.22 0.00 0.03 -0.04 0.97 0.74 1newA35 VAL 4 HG23 -0.14 -0.01 -0.33 -0.04 0.95 0.43 1newA35 THR 5 H -0.06 0.36 0.25 -0.55 8.28 8.28 1newA35 THR 5 HA 0.15 0.01 0.51 -0.75 4.39 4.31 1newA35 THR 5 HB 0.03 0.08 0.05 -0.04 4.32 4.44 1newA35 THR 5 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.05 1newA35 TYR 6 H 0.18 0.62 0.29 -0.55 8.29 8.83 1newA35 TYR 6 HA 0.03 0.14 0.76 -0.75 4.56 4.73 1newA35 TYR 6 HB2 0.20 -0.04 0.01 -0.04 3.06 3.18 1newA35 TYR 6 HB3 0.09 -0.01 0.07 -0.04 2.98 3.09 1newA35 TYR 6 HD2 -0.03 0.01 -0.07 -0.04 7.15 7.01 1newA35 TYR 6 HE2 -0.12 0.02 0.00 -0.04 6.85 6.72 1newA35 GLU 7 H 0.03 0.19 0.09 -0.55 8.60 8.37 1newA35 GLU 7 HA 0.09 0.06 0.73 -0.75 4.29 4.41 1newA35 GLU 7 HB2 0.03 0.01 0.11 -0.04 2.09 2.20 1newA35 GLU 7 HB3 0.04 0.06 -0.03 -0.04 1.99 2.02 1newA35 GLU 7 HG2 0.01 0.04 -0.03 -0.04 2.34 2.32 1newA35 GLU 7 HG3 0.03 -0.04 -0.12 -0.04 2.34 2.16 1newA35 ASN 8 H 0.11 0.71 0.25 -0.55 8.53 9.05 1newA35 ASN 8 HA 0.08 0.15 0.72 -0.75 4.76 4.96 1newA35 ASN 8 HB2 0.08 -0.15 0.13 -0.04 2.88 2.91 1newA35 ASN 8 HB3 0.13 0.08 -0.14 -0.04 2.79 2.81 1newA35 ASN 8 HD21 0.16 -0.05 -0.23 -0.04 7.03 6.87 1newA35 ASN 8 HD22 0.18 0.01 -0.17 -0.04 7.74 7.72 1newA35 LYS 9 H 0.04 0.17 0.12 -0.55 8.42 8.20 1newA35 LYS 9 HA 0.02 0.11 0.43 -0.75 4.32 4.13 1newA35 LYS 9 HB2 0.01 -0.02 0.14 -0.04 1.87 1.96 1newA35 LYS 9 HB3 -0.01 0.03 0.02 -0.04 1.79 1.79 1newA35 LYS 9 HG2 -0.00 0.02 0.12 -0.04 1.46 1.56 1newA35 LYS 9 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 1newA35 LYS 9 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1newA35 LYS 9 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 1newA35 LYS 9 HE2 -0.00 0.01 0.03 -0.04 2.99 2.98 1newA35 LYS 9 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1newA35 LYS 10 H 0.04 0.08 -0.57 -0.55 8.42 7.43 1newA35 LYS 10 HA -0.04 0.16 0.66 -0.75 4.32 4.35 1newA35 LYS 10 HB2 -0.18 -0.04 -0.04 -0.04 1.87 1.56 1newA35 LYS 10 HB3 -0.52 -0.01 0.10 -0.04 1.79 1.31 1newA35 LYS 10 HG2 -0.40 -0.03 -0.02 -0.04 1.46 0.98 1newA35 LYS 10 HG3 -0.14 0.01 -0.02 -0.04 1.46 1.27 1newA35 LYS 10 HD2 -0.16 -0.03 -0.03 -0.04 1.69 1.44 1newA35 LYS 10 HD3 -0.11 -0.01 -0.02 -0.04 1.68 1.50 1newA35 LYS 10 HE2 -0.06 -0.02 -0.00 -0.04 2.99 2.87 1newA35 LYS 10 HE3 -0.06 -0.00 0.05 -0.04 2.99 2.95 1newA35 GLY 11 H 0.05 0.17 -0.22 -0.55 8.43 7.88 1newA35 GLY 11 HA2 0.06 0.01 0.37 -0.51 4.01 3.94 1newA35 GLY 11 HA3 0.09 0.27 0.57 -0.51 4.01 4.43 1newA35 ASN 12 H 0.07 0.18 0.29 -0.55 8.53 8.53 1newA35 ASN 12 HA 0.10 0.24 1.14 -0.75 4.76 5.48 1newA35 ASN 12 HB2 0.06 -0.00 -0.14 -0.04 2.88 2.76 1newA35 ASN 12 HB3 0.05 -0.05 0.01 -0.04 2.79 2.76 1newA35 ASN 12 HD21 0.04 -0.01 -0.23 -0.04 7.03 6.79 1newA35 ASN 12 HD22 0.03 0.01 -0.16 -0.04 7.74 7.58 1newA35 VAL 13 H 0.08 0.65 0.33 -0.55 8.24 8.75 1newA35 VAL 13 HA -0.03 0.38 0.80 -0.75 4.13 4.52 1newA35 VAL 13 HB -0.12 0.04 -0.03 -0.04 2.12 1.97 1newA35 VAL 13 HG13 -0.37 0.03 -0.31 -0.04 0.97 0.27 1newA35 VAL 13 HG23 0.11 0.00 0.04 -0.04 0.95 1.06 1newA35 THR 14 H -0.00 0.31 0.03 -0.55 8.28 8.07 1newA35 THR 14 HA 0.07 0.12 0.79 -0.75 4.39 4.61 1newA35 THR 14 HB 0.00 0.01 0.19 -0.04 4.32 4.48 1newA35 THR 14 HG23 0.03 0.00 0.03 -0.04 1.22 1.24 1newA35 PHE 15 H 0.22 0.32 -0.32 -0.55 8.34 8.01 1newA35 PHE 15 HA 0.06 -0.00 0.27 -0.75 4.62 4.19 1newA35 PHE 15 HB2 0.14 -0.02 -0.11 -0.04 3.15 3.12 1newA35 PHE 15 HB3 0.09 -0.12 -0.26 -0.04 3.06 2.72 1newA35 PHE 15 HD2 0.14 -0.05 -0.36 -0.04 7.28 6.98 1newA35 PHE 15 HE2 0.11 -0.01 -0.04 -0.04 7.38 7.40 1newA35 PHE 15 HZ 0.04 -0.01 -0.03 -0.04 7.32 7.28 1newA35 ASP 16 H -0.17 0.14 0.24 -0.55 8.40 8.06 1newA35 ASP 16 HA 0.14 0.08 0.81 -0.75 4.63 4.90 1newA35 ASP 16 HB2 -0.10 -0.27 0.07 -0.04 2.71 2.38 1newA35 ASP 16 HB3 -0.09 0.09 0.13 -0.04 2.70 2.79 1newA35 HIS 17 H 0.25 0.33 0.32 -0.55 8.41 8.77 1newA35 HIS 17 HA 0.33 0.17 0.86 -0.75 4.63 5.23 1newA35 HIS 17 HB2 0.27 -0.01 -0.40 -0.04 3.26 3.07 1newA35 HIS 17 HB3 0.14 0.04 0.14 -0.04 3.20 3.47 1newA35 HIS 17 HD2 0.36 -0.00 0.06 -0.04 6.97 7.34 1newA35 HIS 17 HE1 0.07 -0.02 -0.05 -0.04 7.75 7.71 1newA35 LYS 18 H 0.17 0.69 0.47 -0.55 8.42 9.20 1newA35 LYS 18 HA 0.00 0.12 0.57 -0.75 4.32 4.25 1newA35 LYS 18 HB2 0.06 0.02 0.23 -0.04 1.87 2.14 1newA35 LYS 18 HB3 0.06 -0.01 0.20 -0.04 1.79 2.00 1newA35 LYS 18 HG2 0.01 -0.00 0.05 -0.04 1.46 1.48 1newA35 LYS 18 HG3 0.02 0.03 0.04 -0.04 1.46 1.52 1newA35 LYS 18 HD2 0.02 0.04 -0.03 -0.04 1.69 1.67 1newA35 LYS 18 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 1newA35 LYS 18 HE2 0.03 -0.03 -0.29 -0.04 2.99 2.66 1newA35 LYS 18 HE3 0.02 -0.02 -0.27 -0.04 2.99 2.67 1newA35 ALA 19 H 0.08 0.15 0.11 -0.55 8.40 8.19 1newA35 ALA 19 HA 0.02 0.12 0.39 -0.75 4.34 4.11 1newA35 ALA 19 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1newA35 HIS 20 H 0.14 -0.02 -0.49 -0.55 8.41 7.49 1newA35 HIS 20 HA -0.00 0.12 0.49 -0.75 4.63 4.48 1newA35 HIS 20 HB2 0.06 0.07 -0.13 -0.04 3.26 3.22 1newA35 HIS 20 HB3 0.01 -0.02 -0.11 -0.04 3.20 3.04 1newA35 HIS 20 HD2 -0.03 0.01 0.04 -0.04 6.97 6.94 1newA35 HIS 20 HE1 -0.36 -0.06 0.06 -0.04 7.75 7.34 1newA35 ALA 21 H 0.10 0.52 -0.18 -0.55 8.40 8.30 1newA35 ALA 21 HA 0.02 -0.23 0.36 -0.75 4.34 3.73 1newA35 ALA 21 HB3 -0.02 0.05 0.17 -0.04 1.41 1.57 1newA35 GLU 22 H 0.03 0.41 -0.38 -0.55 8.60 8.11 1newA35 GLU 22 HA 0.01 -0.01 0.40 -0.75 4.29 3.94 1newA35 GLU 22 HB2 0.02 0.13 0.07 -0.04 2.09 2.27 1newA35 GLU 22 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1newA35 GLU 22 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 1newA35 GLU 22 HG3 0.02 0.13 0.10 -0.04 2.34 2.55 1newA35 LYS 23 H 0.03 0.49 -0.20 -0.55 8.42 8.19 1newA35 LYS 23 HA 0.00 0.11 0.82 -0.75 4.32 4.50 1newA35 LYS 23 HB2 0.03 0.05 0.19 -0.04 1.87 2.10 1newA35 LYS 23 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.74 1newA35 LYS 23 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.37 1newA35 LYS 23 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.44 1newA35 LYS 23 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 1newA35 LYS 23 HD3 -0.01 0.04 0.07 -0.04 1.68 1.74 1newA35 LYS 23 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1newA35 LYS 23 HE3 -0.00 0.04 -0.14 -0.04 2.99 2.85 1newA35 LEU 24 H 0.02 0.51 0.08 -0.55 8.37 8.43 1newA35 LEU 24 HA -0.02 0.11 0.18 -0.75 4.35 3.87 1newA35 LEU 24 HB2 -0.01 -0.08 -0.20 -0.04 1.64 1.31 1newA35 LEU 24 HB3 -0.04 -0.14 -0.18 -0.04 1.64 1.23 1newA35 LEU 24 HG -0.07 0.06 -0.05 -0.04 1.64 1.55 1newA35 LEU 24 HD13 0.03 -0.03 -0.00 -0.04 0.93 0.89 1newA35 LEU 24 HD23 -0.27 -0.00 -0.07 -0.04 0.89 0.50 1newA35 GLY 25 H 0.00 0.56 0.04 -0.55 8.43 8.48 1newA35 GLY 25 HA2 -0.00 0.08 0.28 -0.51 4.01 3.86 1newA35 GLY 25 HA3 -0.00 0.17 0.35 -0.51 4.01 4.02 1newA35 CYS 26 H 0.00 0.10 -0.15 -0.55 8.50 7.91 1newA35 CYS 26 HA 0.08 0.02 0.35 -0.75 4.58 4.28 1newA35 CYS 26 HB2 0.03 0.10 0.14 -0.04 2.97 3.20 1newA35 CYS 26 HB3 0.07 -0.02 -0.01 -0.04 2.97 2.96 1newA35 ASP 27 H 0.03 0.79 0.20 -0.55 8.40 8.87 1newA35 ASP 27 HA 0.06 -0.04 -0.06 -0.75 4.63 3.84 1newA35 ASP 27 HB2 0.02 0.04 0.14 -0.04 2.71 2.87 1newA35 ASP 27 HB3 0.01 0.10 0.01 -0.04 2.70 2.78 1newA35 ALA 28 H 0.01 -0.06 -1.04 -0.55 8.40 6.76 1newA35 ALA 28 HA -0.02 0.12 0.68 -0.75 4.34 4.37 1newA35 ALA 28 HB3 -0.04 0.02 -0.03 -0.04 1.41 1.32 1newA35 CYS 29 H -0.02 0.32 0.06 -0.55 8.50 8.31 1newA35 CYS 29 HA -0.10 0.14 0.77 -0.75 4.58 4.65 1newA35 CYS 29 HB2 -0.19 -0.03 0.16 -0.04 2.97 2.87 1newA35 CYS 29 HB3 -0.25 -0.05 0.00 -0.04 2.97 2.63 1newA35 HIS 30 H 0.03 0.40 0.17 -0.55 8.41 8.46 1newA35 HIS 30 HA 0.02 0.13 0.64 -0.75 4.63 4.67 1newA35 HIS 30 HB2 0.02 -0.01 -0.23 -0.04 3.26 3.01 1newA35 HIS 30 HB3 0.02 -0.04 -0.06 -0.04 3.20 3.07 1newA35 HIS 30 HD2 0.04 -0.02 0.03 -0.04 6.97 6.98 1newA35 HIS 30 HE1 0.09 0.10 0.06 -0.04 7.75 7.95 1newA35 GLU 31 H 0.13 0.26 0.01 -0.55 8.60 8.44 1newA35 GLU 31 HA 0.05 0.09 0.26 -0.75 4.29 3.94 1newA35 GLU 31 HB2 0.03 -0.02 0.04 -0.04 2.09 2.10 1newA35 GLU 31 HB3 0.03 0.23 0.04 -0.04 1.99 2.25 1newA35 GLU 31 HG2 0.04 -0.01 -0.14 -0.04 2.34 2.19 1newA35 GLU 31 HG3 0.03 -0.04 0.00 -0.04 2.34 2.30 1newA35 GLY 32 H 0.03 0.18 0.02 -0.55 8.43 8.11 1newA35 GLY 32 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 1newA35 GLY 32 HA3 0.01 0.08 0.09 -0.51 4.01 3.69 1newA35 THR 33 H 0.01 0.74 0.29 -0.55 8.28 8.77 1newA35 THR 33 HA -0.03 0.11 0.60 -0.75 4.39 4.31 1newA35 THR 33 HB -0.00 -0.04 0.10 -0.04 4.32 4.34 1newA35 THR 33 HG23 -0.02 0.00 -0.03 -0.04 1.22 1.13 1newA35 PRO 34 HA -0.18 0.05 0.39 -0.51 4.44 4.18 1newA35 PRO 34 HB2 -0.84 0.05 -0.03 -0.04 2.28 1.42 1newA35 PRO 34 HB3 -0.69 -0.04 -0.01 -0.04 2.02 1.23 1newA35 PRO 34 HG2 -0.15 0.05 -0.01 -0.04 2.03 1.87 1newA35 PRO 34 HG3 -0.17 0.02 -0.02 -0.04 2.03 1.82 1newA35 PRO 34 HD2 -0.07 0.12 0.14 -0.04 3.68 3.83 1newA35 PRO 34 HD3 -0.08 0.10 -0.05 -0.04 3.65 3.58 1newA35 ALA 35 H -0.06 0.33 0.23 -0.55 8.40 8.35 1newA35 ALA 35 HA -0.02 0.09 0.43 -0.75 4.34 4.08 1newA35 ALA 35 HB3 0.02 0.03 -0.03 -0.04 1.41 1.39 1newA35 LYS 36 H 0.03 0.13 0.10 -0.55 8.42 8.13 1newA35 LYS 36 HA 0.07 0.04 0.42 -0.75 4.32 4.10 1newA35 LYS 36 HB2 0.02 0.06 0.05 -0.04 1.87 1.96 1newA35 LYS 36 HB3 0.01 0.00 0.12 -0.04 1.79 1.88 1newA35 LYS 36 HG2 0.01 0.01 0.05 -0.04 1.46 1.50 1newA35 LYS 36 HG3 0.02 -0.04 0.14 -0.04 1.46 1.54 1newA35 LYS 36 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 1newA35 LYS 36 HD3 0.03 0.02 -0.37 -0.04 1.68 1.31 1newA35 LYS 36 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.90 1newA35 LYS 36 HE3 0.02 0.03 -0.03 -0.04 2.99 2.96 1newA35 ILE 37 H 0.09 0.13 0.25 -0.55 8.25 8.17 1newA35 ILE 37 HA 0.05 0.11 0.68 -0.75 4.18 4.27 1newA35 ILE 37 HB 0.02 -0.04 0.07 -0.04 1.89 1.90 1newA35 ILE 37 HG12 0.08 0.03 -0.01 -0.04 1.49 1.54 1newA35 ILE 37 HG13 0.14 0.08 0.09 -0.04 1.21 1.49 1newA35 ILE 37 HG23 0.00 0.01 -0.12 -0.04 0.93 0.78 1newA35 ILE 37 HD13 -0.23 0.00 -0.10 -0.04 0.88 0.51 1newA35 ALA 38 H 0.02 0.16 0.09 -0.55 8.40 8.12 1newA35 ALA 38 HA 0.02 0.12 0.44 -0.75 4.34 4.17 1newA35 ALA 38 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 1newA35 ILE 39 H -0.01 0.42 0.25 -0.55 8.25 8.35 1newA35 ILE 39 HA -0.07 -0.02 0.70 -0.75 4.18 4.04 1newA35 ILE 39 HB -0.32 0.06 0.11 -0.04 1.89 1.70 1newA35 ILE 39 HG12 -0.03 0.05 -0.15 -0.04 1.49 1.32 1newA35 ILE 39 HG13 -0.01 0.03 -0.03 -0.04 1.21 1.16 1newA35 ILE 39 HG23 -0.51 -0.02 -0.10 -0.04 0.93 0.26 1newA35 ILE 39 HD13 -0.00 -0.01 -0.09 -0.04 0.88 0.74 1newA35 ASP 40 H -0.07 0.07 -0.07 -0.55 8.40 7.77 1newA35 ASP 40 HA -0.03 0.10 0.40 -0.75 4.63 4.35 1newA35 ASP 40 HB2 0.01 0.17 0.10 -0.04 2.71 2.95 1newA35 ASP 40 HB3 -0.01 0.02 -0.06 -0.04 2.70 2.61 1newA35 LYS 41 H -0.01 0.23 0.14 -0.55 8.42 8.22 1newA35 LYS 41 HA -0.01 0.19 0.67 -0.75 4.32 4.41 1newA35 LYS 41 HB2 -0.02 0.04 -0.13 -0.04 1.87 1.72 1newA35 LYS 41 HB3 -0.02 0.05 0.04 -0.04 1.79 1.82 1newA35 LYS 41 HG2 -0.08 -0.08 0.13 -0.04 1.46 1.39 1newA35 LYS 41 HG3 -0.06 0.08 0.04 -0.04 1.46 1.48 1newA35 LYS 41 HD2 -0.03 0.03 -0.00 -0.04 1.69 1.64 1newA35 LYS 41 HD3 -0.04 -0.01 0.03 -0.04 1.68 1.63 1newA35 LYS 41 HE2 -0.11 0.01 0.02 -0.04 2.99 2.86 1newA35 LYS 41 HE3 -0.07 0.01 0.00 -0.04 2.99 2.89 1newA35 LYS 42 H -0.02 0.23 0.08 -0.55 8.42 8.16 1newA35 LYS 42 HA 0.02 0.13 0.35 -0.75 4.32 4.07 1newA35 LYS 42 HB2 0.00 0.02 -0.02 -0.04 1.87 1.83 1newA35 LYS 42 HB3 0.01 0.03 0.12 -0.04 1.79 1.90 1newA35 LYS 42 HG2 0.02 0.02 -0.13 -0.04 1.46 1.33 1newA35 LYS 42 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 1newA35 LYS 42 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 1newA35 LYS 42 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 1newA35 LYS 42 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1newA35 LYS 42 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 1newA35 SER 43 H 0.01 0.55 0.56 -0.55 8.46 9.03 1newA35 SER 43 HA 0.01 0.06 0.36 -0.75 4.49 4.17 1newA35 SER 43 HB2 0.00 0.03 0.21 -0.04 3.95 4.14 1newA35 SER 43 HB3 0.00 0.03 0.08 -0.04 3.93 4.00 1newA35 ALA 44 H 0.02 0.24 -0.26 -0.55 8.40 7.86 1newA35 ALA 44 HA 0.00 0.06 0.31 -0.75 4.34 3.96 1newA35 ALA 44 HB3 0.06 0.00 -0.12 -0.04 1.41 1.32 1newA35 HIS 45 H 0.13 0.39 -0.79 -0.55 8.41 7.59 1newA35 HIS 45 HA -0.01 0.01 0.57 -0.75 4.63 4.45 1newA35 HIS 45 HB2 -0.00 -0.12 -0.02 -0.04 3.26 3.09 1newA35 HIS 45 HB3 0.00 0.07 0.10 -0.04 3.20 3.32 1newA35 HIS 45 HD2 0.03 -0.09 -0.27 -0.04 6.97 6.59 1newA35 HIS 45 HE1 0.02 0.02 -0.02 -0.04 7.75 7.72 1newA35 LYS 46 H 0.03 0.31 -0.25 -0.55 8.42 7.96 1newA35 LYS 46 HA 0.02 0.18 0.79 -0.75 4.32 4.56 1newA35 LYS 46 HB2 0.03 0.01 -0.10 -0.04 1.87 1.77 1newA35 LYS 46 HB3 0.01 -0.06 0.05 -0.04 1.79 1.76 1newA35 LYS 46 HG2 0.02 0.02 -0.03 -0.04 1.46 1.43 1newA35 LYS 46 HG3 0.01 -0.07 -0.07 -0.04 1.46 1.29 1newA35 LYS 46 HD2 0.01 0.08 -0.06 -0.04 1.69 1.68 1newA35 LYS 46 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1newA35 LYS 46 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1newA35 LYS 46 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.85 1newA35 ASP 47 H -0.00 0.11 0.12 -0.55 8.40 8.08 1newA35 ASP 47 HA -0.01 0.22 0.66 -0.75 4.63 4.75 1newA35 ASP 47 HB2 -0.01 -0.08 0.05 -0.04 2.71 2.64 1newA35 ASP 47 HB3 -0.01 0.07 -0.02 -0.04 2.70 2.70 1newA35 ALA 48 H -0.01 0.03 0.08 -0.55 8.40 7.94 1newA35 ALA 48 HA -0.03 0.10 0.29 -0.75 4.34 3.94 1newA35 ALA 48 HB3 -0.02 -0.03 -0.05 -0.04 1.41 1.28 1newA35 CYS 49 H -0.06 0.39 -0.03 -0.55 8.50 8.25 1newA35 CYS 49 HA -0.07 0.21 0.76 -0.75 4.58 4.73 1newA35 CYS 49 HB2 -0.18 -0.02 0.12 -0.04 2.97 2.85 1newA35 CYS 49 HB3 -0.22 -0.01 0.01 -0.04 2.97 2.71 1newA35 LYS 50 H -0.25 0.21 0.07 -0.55 8.42 7.90 1newA35 LYS 50 HA -0.11 0.05 0.41 -0.75 4.32 3.92 1newA35 LYS 50 HB2 -0.29 -0.02 0.10 -0.04 1.87 1.62 1newA35 LYS 50 HB3 -0.12 0.06 0.08 -0.04 1.79 1.76 1newA35 LYS 50 HG2 -0.47 -0.05 -0.03 -0.04 1.46 0.88 1newA35 LYS 50 HG3 -0.62 -0.02 0.02 -0.04 1.46 0.80 1newA35 LYS 50 HD2 -0.10 0.04 -0.05 -0.04 1.69 1.53 1newA35 LYS 50 HD3 -0.11 -0.05 -0.03 -0.04 1.68 1.46 1newA35 LYS 50 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1newA35 LYS 50 HE3 -0.05 0.07 -0.02 -0.04 2.99 2.95 1newA35 THR 51 H 0.01 0.63 -0.23 -0.55 8.28 8.15 1newA35 THR 51 HA -0.00 -0.01 0.15 -0.75 4.39 3.77 1newA35 THR 51 HB -0.01 0.18 -0.07 -0.04 4.32 4.38 1newA35 THR 51 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.08 1newA35 CYS 52 H 0.01 0.40 -0.01 -0.55 8.50 8.35 1newA35 CYS 52 HA -0.03 0.06 0.46 -0.75 4.58 4.31 1newA35 CYS 52 HB2 -0.03 0.01 0.10 -0.04 2.97 3.01 1newA35 CYS 52 HB3 -0.02 0.11 0.23 -0.04 2.97 3.25 1newA35 HIS 53 H 0.01 0.50 0.05 -0.55 8.41 8.43 1newA35 HIS 53 HA -0.02 0.09 0.52 -0.75 4.63 4.48 1newA35 HIS 53 HB2 -0.05 -0.02 -0.28 -0.04 3.26 2.87 1newA35 HIS 53 HB3 -0.03 -0.01 -0.01 -0.04 3.20 3.10 1newA35 HIS 53 HD2 -0.04 0.15 0.05 -0.04 6.97 7.09 1newA35 HIS 53 HE1 -0.02 -0.06 0.11 -0.04 7.75 7.73 1newA35 LYS 54 H 0.05 0.25 0.09 -0.55 8.42 8.26 1newA35 LYS 54 HA 0.01 0.12 0.63 -0.75 4.32 4.33 1newA35 LYS 54 HB2 0.01 0.00 0.21 -0.04 1.87 2.04 1newA35 LYS 54 HB3 0.02 -0.05 0.11 -0.04 1.79 1.83 1newA35 LYS 54 HG2 0.01 -0.03 0.09 -0.04 1.46 1.49 1newA35 LYS 54 HG3 0.00 0.12 0.14 -0.04 1.46 1.68 1newA35 LYS 54 HD2 -0.00 -0.02 0.12 -0.04 1.69 1.75 1newA35 LYS 54 HD3 0.00 -0.04 0.05 -0.04 1.68 1.65 1newA35 LYS 54 HE2 -0.00 0.02 0.03 -0.04 2.99 2.99 1newA35 LYS 54 HE3 -0.00 0.05 0.03 -0.04 2.99 3.03 1newA35 SER 55 H -0.04 0.62 -0.44 -0.55 8.46 8.06 1newA35 SER 55 HA -0.02 0.05 0.36 -0.75 4.49 4.13 1newA35 SER 55 HB2 -0.02 0.14 -0.11 -0.04 3.95 3.91 1newA35 SER 55 HB3 -0.04 -0.04 -0.11 -0.04 3.93 3.70 1newA35 ASN 56 H -0.03 0.39 0.20 -0.55 8.53 8.54 1newA35 ASN 56 HA -0.03 0.02 0.44 -0.75 4.76 4.43 1newA35 ASN 56 HB2 -0.06 -0.08 0.12 -0.04 2.88 2.82 1newA35 ASN 56 HB3 -0.07 0.11 0.02 -0.04 2.79 2.81 1newA35 ASN 56 HD21 -0.07 0.54 -0.21 -0.04 7.03 7.24 1newA35 ASN 56 HD22 -0.18 0.03 -0.03 -0.04 7.74 7.51 1newA35 ASN 57 H -0.02 0.08 0.11 -0.55 8.53 8.15 1newA35 ASN 57 HA -0.01 0.11 0.53 -0.75 4.76 4.64 1newA35 ASN 57 HB2 -0.01 -0.05 0.14 -0.04 2.88 2.92 1newA35 ASN 57 HB3 -0.01 0.01 0.11 -0.04 2.79 2.86 1newA35 ASN 57 HD21 -0.02 -0.00 0.06 -0.04 7.03 7.03 1newA35 ASN 57 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.70 1newA35 GLY 58 H -0.00 0.07 0.10 -0.55 8.43 8.06 1newA35 GLY 58 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 1newA35 GLY 58 HA3 0.00 0.09 0.26 -0.51 4.01 3.86 1newA35 PRO 59 HA 0.05 -0.02 0.35 -0.51 4.44 4.32 1newA35 PRO 59 HB2 0.21 0.06 0.24 -0.04 2.28 2.75 1newA35 PRO 59 HB3 0.07 0.01 0.20 -0.04 2.02 2.27 1newA35 PRO 59 HG2 0.09 0.09 0.16 -0.04 2.03 2.32 1newA35 PRO 59 HG3 0.13 -0.02 0.13 -0.04 2.03 2.23 1newA35 PRO 59 HD2 0.00 0.31 0.27 -0.04 3.68 4.23 1newA35 PRO 59 HD3 0.03 0.01 0.18 -0.04 3.65 3.83 1newA35 THR 60 H 0.04 0.60 0.18 -0.55 8.28 8.55 1newA35 THR 60 HA 0.06 0.03 0.39 -0.75 4.39 4.13 1newA35 THR 60 HB 0.03 0.32 -0.19 -0.04 4.32 4.44 1newA35 THR 60 HG23 0.01 -0.00 -0.20 -0.04 1.22 0.99 1newA35 LYS 61 H 0.03 0.12 -0.23 -0.55 8.42 7.78 1newA35 LYS 61 HA 0.02 0.17 0.52 -0.75 4.32 4.27 1newA35 LYS 61 HB2 0.01 -0.02 0.16 -0.04 1.87 1.99 1newA35 LYS 61 HB3 0.01 0.13 -0.13 -0.04 1.79 1.76 1newA35 LYS 61 HG2 0.02 -0.05 -0.16 -0.04 1.46 1.22 1newA35 LYS 61 HG3 0.02 -0.03 -0.00 -0.04 1.46 1.40 1newA35 LYS 61 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 1newA35 LYS 61 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1newA35 LYS 61 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 1newA35 LYS 61 HE3 0.02 0.09 -0.02 -0.04 2.99 3.03 1newA35 CYS 62 H 0.02 0.17 -0.17 -0.55 8.50 7.97 1newA35 CYS 62 HA 0.02 0.05 0.29 -0.75 4.58 4.18 1newA35 CYS 62 HB2 0.02 0.03 -0.04 -0.04 2.97 2.93 1newA35 CYS 62 HB3 0.02 0.16 0.03 -0.04 2.97 3.14 1newA35 GLY 63 H 0.02 0.70 0.21 -0.55 8.43 8.82 1newA35 GLY 63 HA2 0.06 0.06 0.55 -0.51 4.01 4.17 1newA35 GLY 63 HA3 0.03 0.06 0.37 -0.51 4.01 3.96 1newA35 GLY 64 H 0.03 0.50 0.01 -0.55 8.43 8.42 1newA35 GLY 64 HA2 0.01 0.14 0.31 -0.51 4.01 3.97 1newA35 GLY 64 HA3 0.02 -0.10 0.20 -0.51 4.01 3.62 1newA35 CYS 65 H 0.01 0.21 0.02 -0.55 8.50 8.20 1newA35 CYS 65 HA -0.11 0.09 0.49 -0.75 4.58 4.31 1newA35 CYS 65 HB2 -0.16 -0.07 0.07 -0.04 2.97 2.77 1newA35 CYS 65 HB3 -0.31 -0.03 0.00 -0.04 2.97 2.58 1newA35 HIS 66 H 0.07 0.09 0.16 -0.55 8.41 8.19 1newA35 HIS 66 HA 0.02 0.26 0.50 -0.75 4.63 4.66 1newA35 HIS 66 HB2 0.01 -0.10 0.01 -0.04 3.26 3.15 1newA35 HIS 66 HB3 0.02 0.22 -0.09 -0.04 3.20 3.31 1newA35 HIS 66 HD2 0.03 0.01 0.02 -0.04 6.97 6.99 1newA35 HIS 66 HE1 0.04 -0.07 -0.09 -0.04 7.75 7.59 1newA35 ILE 67 H 0.11 0.30 0.22 -0.55 8.25 8.33 1newA35 ILE 67 HA 0.05 0.14 0.69 -0.75 4.18 4.30 1newA35 ILE 67 HB 0.04 -0.05 0.17 -0.04 1.89 2.01 1newA35 ILE 67 HG12 0.03 0.07 -0.15 -0.04 1.49 1.39 1newA35 ILE 67 HG13 0.02 -0.03 -0.02 -0.04 1.21 1.15 1newA35 ILE 67 HG23 0.02 -0.00 -0.04 -0.04 0.93 0.87 1newA35 ILE 67 HD13 0.02 0.04 -0.11 -0.04 0.88 0.79 1newA35 LYS 68 H 0.03 0.48 -0.04 -0.55 8.42 8.33 1newA35 LYS 68 HA 0.02 0.12 0.30 -0.75 4.32 4.01 1newA35 LYS 68 HB2 -0.01 0.03 -0.03 -0.04 1.87 1.82 1newA35 LYS 68 HB3 0.01 0.13 -0.52 -0.04 1.79 1.37 1newA35 LYS 68 HG2 -0.04 0.03 -0.18 -0.04 1.46 1.22 1newA35 LYS 68 HG3 0.01 -0.02 -0.12 -0.04 1.46 1.28 1newA35 LYS 68 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1newA35 LYS 68 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.57 1newA35 LYS 68 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1newA35 LYS 68 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92