============================================================================= 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 -3.163 -8.763 3.400 -99.200 -91.000 PHE 15 1.000 -2.556 -4.708 0.824 -99.200 -91.000 HIS 17 0.900 1.081 -7.258 -6.379 -99.200 -91.000 HIS 20 0.900 -0.908 0.580 -4.801 -99.200 -91.000 HIS 30 0.900 7.201 -6.408 -3.729 -99.200 -91.000 HIS 45 0.900 -2.506 1.793 10.776 -99.200 -91.000 HIS 53 0.900 -1.643 5.832 -0.779 -99.200 -91.000 HIS 66 0.900 -7.955 0.839 6.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1newA32 ALA 1 HA -0.46 -0.04 0.08 -0.75 4.34 3.18 1newA32 ALA 1 HB3 0.06 -0.01 0.06 -0.04 1.41 1.48 1newA32 ASP 2 H 0.19 0.09 0.04 -0.55 8.40 8.19 1newA32 ASP 2 HA 0.10 0.05 0.62 -0.75 4.63 4.64 1newA32 ASP 2 HB2 0.04 0.20 -0.03 -0.04 2.71 2.89 1newA32 ASP 2 HB3 0.06 0.00 0.09 -0.04 2.70 2.82 1newA32 VAL 3 H 0.14 0.36 0.29 -0.55 8.24 8.48 1newA32 VAL 3 HA 0.12 0.04 0.79 -0.75 4.13 4.33 1newA32 VAL 3 HB 0.06 0.02 -0.14 -0.04 2.12 2.02 1newA32 VAL 3 HG13 0.04 0.00 -0.04 -0.04 0.97 0.93 1newA32 VAL 3 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 1newA32 VAL 4 H 0.06 0.84 0.15 -0.55 8.24 8.74 1newA32 VAL 4 HA 0.04 0.11 0.61 -0.75 4.13 4.13 1newA32 VAL 4 HB 0.14 -0.01 0.09 -0.04 2.12 2.30 1newA32 VAL 4 HG13 0.16 0.01 -0.07 -0.04 0.97 1.02 1newA32 VAL 4 HG23 0.18 -0.01 -0.20 -0.04 0.95 0.88 1newA32 THR 5 H -0.04 0.18 0.08 -0.55 8.28 7.95 1newA32 THR 5 HA -0.18 -0.02 0.91 -0.75 4.39 4.35 1newA32 THR 5 HB -0.04 0.03 0.11 -0.04 4.32 4.38 1newA32 THR 5 HG23 -0.03 -0.01 0.00 -0.04 1.22 1.14 1newA32 TYR 6 H -0.10 0.17 0.24 -0.55 8.29 8.05 1newA32 TYR 6 HA -0.13 0.18 0.62 -0.75 4.56 4.48 1newA32 TYR 6 HB2 -0.44 -0.04 -0.04 -0.04 3.06 2.50 1newA32 TYR 6 HB3 -0.07 0.06 -0.04 -0.04 2.98 2.89 1newA32 TYR 6 HD2 -0.26 -0.01 -0.20 -0.04 7.15 6.63 1newA32 TYR 6 HE2 0.11 0.02 0.01 -0.04 6.85 6.95 1newA32 GLU 7 H 0.12 0.27 0.16 -0.55 8.60 8.60 1newA32 GLU 7 HA 0.05 0.11 0.87 -0.75 4.29 4.56 1newA32 GLU 7 HB2 0.01 0.01 0.04 -0.04 2.09 2.11 1newA32 GLU 7 HB3 0.02 0.04 -0.05 -0.04 1.99 1.96 1newA32 GLU 7 HG2 0.01 0.02 -0.10 -0.04 2.34 2.22 1newA32 GLU 7 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 1newA32 ASN 8 H 0.05 0.27 0.07 -0.55 8.53 8.37 1newA32 ASN 8 HA 0.04 0.15 0.76 -0.75 4.76 4.96 1newA32 ASN 8 HB2 0.12 0.13 -0.26 -0.04 2.88 2.82 1newA32 ASN 8 HB3 0.01 -0.13 -0.09 -0.04 2.79 2.54 1newA32 ASN 8 HD21 0.20 0.02 -0.11 -0.04 7.03 7.11 1newA32 ASN 8 HD22 0.16 -0.05 -0.05 -0.04 7.74 7.76 1newA32 LYS 9 H -0.01 0.18 0.12 -0.55 8.42 8.15 1newA32 LYS 9 HA -0.01 0.12 0.34 -0.75 4.32 4.02 1newA32 LYS 9 HB2 -0.02 -0.03 0.14 -0.04 1.87 1.91 1newA32 LYS 9 HB3 -0.03 0.06 -0.05 -0.04 1.79 1.73 1newA32 LYS 9 HG2 -0.01 0.05 0.05 -0.04 1.46 1.51 1newA32 LYS 9 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 1newA32 LYS 9 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1newA32 LYS 9 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.64 1newA32 LYS 9 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1newA32 LYS 9 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1newA32 LYS 10 H -0.11 -0.03 -0.19 -0.55 8.42 7.54 1newA32 LYS 10 HA -0.07 0.16 0.60 -0.75 4.32 4.26 1newA32 LYS 10 HB2 -0.32 -0.08 0.06 -0.04 1.87 1.50 1newA32 LYS 10 HB3 -0.39 0.03 -0.09 -0.04 1.79 1.30 1newA32 LYS 10 HG2 -0.09 -0.01 -0.01 -0.04 1.46 1.31 1newA32 LYS 10 HG3 -0.12 -0.03 -0.00 -0.04 1.46 1.27 1newA32 LYS 10 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.59 1newA32 LYS 10 HD3 -0.05 0.05 0.05 -0.04 1.68 1.69 1newA32 LYS 10 HE2 -0.03 0.04 0.03 -0.04 2.99 2.99 1newA32 LYS 10 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.91 1newA32 GLY 11 H -0.03 -0.01 -0.29 -0.55 8.43 7.56 1newA32 GLY 11 HA2 0.05 0.05 0.29 -0.51 4.01 3.89 1newA32 GLY 11 HA3 0.09 0.23 0.38 -0.51 4.01 4.20 1newA32 ASN 12 H 0.06 0.16 0.17 -0.55 8.53 8.38 1newA32 ASN 12 HA 0.09 -0.02 0.42 -0.75 4.76 4.49 1newA32 ASN 12 HB2 0.04 0.03 0.22 -0.04 2.88 3.13 1newA32 ASN 12 HB3 0.04 0.05 0.12 -0.04 2.79 2.96 1newA32 ASN 12 HD21 0.02 -0.05 0.14 -0.04 7.03 7.10 1newA32 ASN 12 HD22 0.01 0.29 0.20 -0.04 7.74 8.19 1newA32 VAL 13 H 0.04 0.12 0.16 -0.55 8.24 8.01 1newA32 VAL 13 HA 0.03 0.30 0.49 -0.75 4.13 4.19 1newA32 VAL 13 HB 0.17 0.06 -0.21 -0.04 2.12 2.09 1newA32 VAL 13 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.76 1newA32 VAL 13 HG23 0.05 -0.01 -0.09 -0.04 0.95 0.86 1newA32 THR 14 H -0.00 -0.01 0.05 -0.55 8.28 7.77 1newA32 THR 14 HA -0.13 -0.10 0.43 -0.75 4.39 3.84 1newA32 THR 14 HB 0.01 0.06 0.03 -0.04 4.32 4.38 1newA32 THR 14 HG23 0.00 -0.01 -0.25 -0.04 1.22 0.92 1newA32 PHE 15 H -0.25 0.51 0.26 -0.55 8.34 8.31 1newA32 PHE 15 HA 0.09 0.15 0.76 -0.75 4.62 4.86 1newA32 PHE 15 HB2 -0.03 -0.10 0.12 -0.04 3.15 3.10 1newA32 PHE 15 HB3 -0.01 0.07 0.05 -0.04 3.06 3.12 1newA32 PHE 15 HD2 -0.05 0.10 -0.09 -0.04 7.28 7.20 1newA32 PHE 15 HE2 -0.32 -0.01 -0.09 -0.04 7.38 6.92 1newA32 PHE 15 HZ -0.92 -0.04 -0.11 -0.04 7.32 6.20 1newA32 ASP 16 H 0.14 0.24 0.20 -0.55 8.40 8.44 1newA32 ASP 16 HA 0.09 0.07 0.85 -0.75 4.63 4.89 1newA32 ASP 16 HB2 -0.28 0.10 0.05 -0.04 2.71 2.54 1newA32 ASP 16 HB3 0.03 -0.28 0.04 -0.04 2.70 2.45 1newA32 HIS 17 H 0.19 0.53 0.19 -0.55 8.41 8.78 1newA32 HIS 17 HA 0.17 0.23 0.75 -0.75 4.63 5.02 1newA32 HIS 17 HB2 0.12 -0.12 -0.50 -0.04 3.26 2.71 1newA32 HIS 17 HB3 0.09 0.10 -0.35 -0.04 3.20 3.00 1newA32 HIS 17 HD2 0.14 -0.04 -0.00 -0.04 6.97 7.02 1newA32 HIS 17 HE1 0.16 0.03 -0.07 -0.04 7.75 7.83 1newA32 LYS 18 H 0.17 0.60 0.28 -0.55 8.42 8.92 1newA32 LYS 18 HA 0.09 0.13 0.41 -0.75 4.32 4.21 1newA32 LYS 18 HB2 0.07 0.04 0.31 -0.04 1.87 2.25 1newA32 LYS 18 HB3 0.05 0.04 0.02 -0.04 1.79 1.87 1newA32 LYS 18 HG2 0.05 0.06 0.07 -0.04 1.46 1.59 1newA32 LYS 18 HG3 0.05 0.03 0.18 -0.04 1.46 1.68 1newA32 LYS 18 HD2 0.02 0.05 0.04 -0.04 1.69 1.77 1newA32 LYS 18 HD3 0.03 -0.02 0.03 -0.04 1.68 1.68 1newA32 LYS 18 HE2 0.04 -0.06 -0.04 -0.04 2.99 2.88 1newA32 LYS 18 HE3 0.03 0.03 0.00 -0.04 2.99 3.01 1newA32 ALA 19 H 0.07 0.13 0.05 -0.55 8.40 8.11 1newA32 ALA 19 HA 0.03 0.13 0.28 -0.75 4.34 4.02 1newA32 ALA 19 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1newA32 HIS 20 H 0.17 -0.06 -0.67 -0.55 8.41 7.30 1newA32 HIS 20 HA 0.04 0.16 0.63 -0.75 4.63 4.71 1newA32 HIS 20 HB2 0.07 0.07 -0.12 -0.04 3.26 3.25 1newA32 HIS 20 HB3 0.04 -0.01 -0.07 -0.04 3.20 3.12 1newA32 HIS 20 HD2 0.05 0.02 0.02 -0.04 6.97 7.02 1newA32 HIS 20 HE1 0.04 0.01 0.12 -0.04 7.75 7.87 1newA32 ALA 21 H 0.19 0.56 -0.13 -0.55 8.40 8.47 1newA32 ALA 21 HA 0.10 -0.21 0.28 -0.75 4.34 3.76 1newA32 ALA 21 HB3 0.11 0.01 0.10 -0.04 1.41 1.59 1newA32 GLU 22 H 0.07 0.59 -0.24 -0.55 8.60 8.49 1newA32 GLU 22 HA 0.04 0.01 0.37 -0.75 4.29 3.95 1newA32 GLU 22 HB2 0.03 -0.01 0.05 -0.04 2.09 2.12 1newA32 GLU 22 HB3 0.04 -0.04 0.06 -0.04 1.99 2.01 1newA32 GLU 22 HG2 0.03 -0.09 0.01 -0.04 2.34 2.26 1newA32 GLU 22 HG3 0.04 0.08 -0.04 -0.04 2.34 2.38 1newA32 LYS 23 H 0.06 0.38 -0.33 -0.55 8.42 7.98 1newA32 LYS 23 HA 0.03 0.12 0.79 -0.75 4.32 4.50 1newA32 LYS 23 HB2 0.06 0.04 0.14 -0.04 1.87 2.07 1newA32 LYS 23 HB3 0.04 -0.01 0.03 -0.04 1.79 1.81 1newA32 LYS 23 HG2 0.03 -0.00 -0.10 -0.04 1.46 1.34 1newA32 LYS 23 HG3 0.04 0.05 0.01 -0.04 1.46 1.51 1newA32 LYS 23 HD2 0.03 0.02 0.02 -0.04 1.69 1.71 1newA32 LYS 23 HD3 0.02 -0.00 0.01 -0.04 1.68 1.66 1newA32 LYS 23 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1newA32 LYS 23 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 1newA32 LEU 24 H 0.07 0.51 0.07 -0.55 8.37 8.47 1newA32 LEU 24 HA 0.03 0.10 0.25 -0.75 4.35 3.98 1newA32 LEU 24 HB2 0.06 -0.07 -0.21 -0.04 1.64 1.38 1newA32 LEU 24 HB3 0.01 -0.14 -0.22 -0.04 1.64 1.25 1newA32 LEU 24 HG 0.01 0.06 -0.06 -0.04 1.64 1.61 1newA32 LEU 24 HD13 0.13 -0.04 -0.01 -0.04 0.93 0.97 1newA32 LEU 24 HD23 -0.13 -0.01 -0.12 -0.04 0.89 0.59 1newA32 GLY 25 H 0.05 0.59 -0.00 -0.55 8.43 8.52 1newA32 GLY 25 HA2 0.04 0.09 0.24 -0.51 4.01 3.87 1newA32 GLY 25 HA3 0.03 0.17 0.36 -0.51 4.01 4.06 1newA32 CYS 26 H 0.07 0.11 -0.07 -0.55 8.50 8.07 1newA32 CYS 26 HA 0.16 0.02 0.35 -0.75 4.58 4.35 1newA32 CYS 26 HB2 0.04 0.07 0.08 -0.04 2.97 3.12 1newA32 CYS 26 HB3 0.06 -0.01 -0.02 -0.04 2.97 2.96 1newA32 ASP 27 H 0.04 0.68 0.34 -0.55 8.40 8.91 1newA32 ASP 27 HA 0.07 0.01 -0.20 -0.75 4.63 3.76 1newA32 ASP 27 HB2 0.02 0.14 0.08 -0.04 2.71 2.91 1newA32 ASP 27 HB3 0.02 0.05 0.08 -0.04 2.70 2.81 1newA32 ALA 28 H 0.02 -0.00 -0.99 -0.55 8.40 6.88 1newA32 ALA 28 HA -0.01 0.12 0.67 -0.75 4.34 4.36 1newA32 ALA 28 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.33 1newA32 CYS 29 H -0.01 0.36 -0.04 -0.55 8.50 8.26 1newA32 CYS 29 HA -0.15 0.16 0.80 -0.75 4.58 4.63 1newA32 CYS 29 HB2 -0.16 -0.03 0.12 -0.04 2.97 2.86 1newA32 CYS 29 HB3 -0.36 -0.06 -0.02 -0.04 2.97 2.49 1newA32 HIS 30 H 0.09 0.43 0.13 -0.55 8.41 8.52 1newA32 HIS 30 HA -0.01 0.12 0.60 -0.75 4.63 4.59 1newA32 HIS 30 HB2 0.01 -0.04 -0.19 -0.04 3.26 3.01 1newA32 HIS 30 HB3 0.01 0.02 0.08 -0.04 3.20 3.27 1newA32 HIS 30 HD2 0.06 -0.01 0.01 -0.04 6.97 6.99 1newA32 HIS 30 HE1 0.10 -0.07 -0.20 -0.04 7.75 7.52 1newA32 GLU 31 H 0.12 0.36 0.08 -0.55 8.60 8.63 1newA32 GLU 31 HA 0.04 0.09 0.23 -0.75 4.29 3.90 1newA32 GLU 31 HB2 0.02 -0.03 0.11 -0.04 2.09 2.15 1newA32 GLU 31 HB3 0.02 0.14 0.06 -0.04 1.99 2.18 1newA32 GLU 31 HG2 0.04 -0.08 -0.10 -0.04 2.34 2.16 1newA32 GLU 31 HG3 0.03 0.15 -0.20 -0.04 2.34 2.27 1newA32 GLY 32 H 0.02 0.13 0.06 -0.55 8.43 8.08 1newA32 GLY 32 HA2 -0.00 -0.05 0.38 -0.51 4.01 3.83 1newA32 GLY 32 HA3 0.00 0.04 0.30 -0.51 4.01 3.85 1newA32 THR 33 H -0.02 -0.00 0.16 -0.55 8.28 7.87 1newA32 THR 33 HA -0.04 -0.01 0.42 -0.75 4.39 4.01 1newA32 THR 33 HB -0.01 0.17 0.37 -0.04 4.32 4.80 1newA32 THR 33 HG23 -0.02 0.00 0.02 -0.04 1.22 1.18 1newA32 PRO 34 HA -0.09 0.10 0.44 -0.51 4.44 4.38 1newA32 PRO 34 HB2 -0.67 0.00 -0.01 -0.04 2.28 1.56 1newA32 PRO 34 HB3 -0.73 -0.02 0.06 -0.04 2.02 1.28 1newA32 PRO 34 HG2 -0.18 0.07 -0.02 -0.04 2.03 1.86 1newA32 PRO 34 HG3 -0.24 0.01 0.01 -0.04 2.03 1.77 1newA32 PRO 34 HD2 -0.09 0.09 0.20 -0.04 3.68 3.85 1newA32 PRO 34 HD3 -0.10 0.03 0.14 -0.04 3.65 3.67 1newA32 ALA 35 H 0.00 0.06 0.20 -0.55 8.40 8.12 1newA32 ALA 35 HA 0.00 0.14 0.73 -0.75 4.34 4.46 1newA32 ALA 35 HB3 0.03 0.03 -0.04 -0.04 1.41 1.38 1newA32 LYS 36 H 0.13 0.30 0.31 -0.55 8.42 8.60 1newA32 LYS 36 HA 0.20 0.08 0.34 -0.75 4.32 4.19 1newA32 LYS 36 HB2 0.11 -0.01 0.19 -0.04 1.87 2.12 1newA32 LYS 36 HB3 0.09 0.24 0.12 -0.04 1.79 2.19 1newA32 LYS 36 HG2 0.06 0.05 -0.18 -0.04 1.46 1.34 1newA32 LYS 36 HG3 0.08 -0.05 -0.23 -0.04 1.46 1.21 1newA32 LYS 36 HD2 0.05 -0.03 -0.20 -0.04 1.69 1.48 1newA32 LYS 36 HD3 0.07 -0.01 -0.34 -0.04 1.68 1.36 1newA32 LYS 36 HE2 0.07 -0.02 -0.06 -0.04 2.99 2.93 1newA32 LYS 36 HE3 0.08 0.03 0.00 -0.04 2.99 3.06 1newA32 ILE 37 H 0.11 0.34 0.21 -0.55 8.25 8.35 1newA32 ILE 37 HA 0.02 0.15 0.50 -0.75 4.18 4.09 1newA32 ILE 37 HB -0.10 -0.03 -0.01 -0.04 1.89 1.71 1newA32 ILE 37 HG12 -0.18 0.17 -0.03 -0.04 1.49 1.41 1newA32 ILE 37 HG13 -0.14 -0.13 -0.42 -0.04 1.21 0.47 1newA32 ILE 37 HG23 -0.13 0.03 -0.07 -0.04 0.93 0.72 1newA32 ILE 37 HD13 -0.67 0.05 -0.17 -0.04 0.88 0.05 1newA32 ALA 38 H -0.01 0.22 0.05 -0.55 8.40 8.11 1newA32 ALA 38 HA 0.04 0.14 0.52 -0.75 4.34 4.28 1newA32 ALA 38 HB3 0.00 0.02 0.15 -0.04 1.41 1.54 1newA32 ILE 39 H 0.05 0.65 0.04 -0.55 8.25 8.43 1newA32 ILE 39 HA -0.06 -0.05 0.81 -0.75 4.18 4.13 1newA32 ILE 39 HB -0.02 0.08 0.10 -0.04 1.89 2.01 1newA32 ILE 39 HG12 -0.16 -0.08 -0.36 -0.04 1.49 0.85 1newA32 ILE 39 HG13 -0.40 0.08 -0.10 -0.04 1.21 0.74 1newA32 ILE 39 HG23 -0.33 -0.01 -0.14 -0.04 0.93 0.41 1newA32 ILE 39 HD13 -0.23 0.01 -0.13 -0.04 0.88 0.49 1newA32 ASP 40 H 0.00 0.03 0.04 -0.55 8.40 7.92 1newA32 ASP 40 HA 0.13 0.16 0.65 -0.75 4.63 4.81 1newA32 ASP 40 HB2 0.08 0.10 -0.12 -0.04 2.71 2.73 1newA32 ASP 40 HB3 0.03 -0.04 0.05 -0.04 2.70 2.70 1newA32 LYS 41 H 0.01 0.39 0.28 -0.55 8.42 8.54 1newA32 LYS 41 HA -0.04 0.07 0.31 -0.75 4.32 3.90 1newA32 LYS 41 HB2 -0.02 0.03 -0.21 -0.04 1.87 1.62 1newA32 LYS 41 HB3 -0.05 0.01 0.09 -0.04 1.79 1.80 1newA32 LYS 41 HG2 -0.20 -0.06 0.14 -0.04 1.46 1.30 1newA32 LYS 41 HG3 -0.06 0.29 0.28 -0.04 1.46 1.93 1newA32 LYS 41 HD2 -0.06 0.01 0.04 -0.04 1.69 1.64 1newA32 LYS 41 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.59 1newA32 LYS 41 HE2 -0.17 -0.01 0.04 -0.04 2.99 2.80 1newA32 LYS 41 HE3 -0.07 0.02 0.02 -0.04 2.99 2.92 1newA32 LYS 42 H -0.03 0.24 0.07 -0.55 8.42 8.15 1newA32 LYS 42 HA 0.04 0.14 0.36 -0.75 4.32 4.10 1newA32 LYS 42 HB2 0.00 0.10 0.12 -0.04 1.87 2.05 1newA32 LYS 42 HB3 0.01 0.08 0.06 -0.04 1.79 1.90 1newA32 LYS 42 HG2 0.01 0.06 0.03 -0.04 1.46 1.52 1newA32 LYS 42 HG3 -0.00 -0.09 -0.08 -0.04 1.46 1.25 1newA32 LYS 42 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 1newA32 LYS 42 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 1newA32 LYS 42 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 1newA32 LYS 42 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 1newA32 SER 43 H 0.00 0.62 0.37 -0.55 8.46 8.90 1newA32 SER 43 HA -0.01 0.08 0.35 -0.75 4.49 4.15 1newA32 SER 43 HB2 -0.03 0.06 0.26 -0.04 3.95 4.20 1newA32 SER 43 HB3 -0.04 0.02 0.13 -0.04 3.93 4.00 1newA32 ALA 44 H -0.02 0.19 -0.17 -0.55 8.40 7.85 1newA32 ALA 44 HA -0.09 0.08 0.27 -0.75 4.34 3.85 1newA32 ALA 44 HB3 0.02 0.02 -0.09 -0.04 1.41 1.32 1newA32 HIS 45 H 0.12 0.12 -1.05 -0.55 8.41 7.05 1newA32 HIS 45 HA -0.02 0.09 0.30 -0.75 4.63 4.25 1newA32 HIS 45 HB2 -0.00 -0.22 -0.00 -0.04 3.26 2.99 1newA32 HIS 45 HB3 -0.00 0.08 0.12 -0.04 3.20 3.35 1newA32 HIS 45 HD2 0.03 -0.09 -0.29 -0.04 6.97 6.58 1newA32 HIS 45 HE1 0.05 0.01 0.00 -0.04 7.75 7.77 1newA32 LYS 46 H -0.00 0.27 -0.42 -0.55 8.42 7.71 1newA32 LYS 46 HA -0.02 0.16 0.84 -0.75 4.32 4.54 1newA32 LYS 46 HB2 0.01 0.01 -0.08 -0.04 1.87 1.76 1newA32 LYS 46 HB3 -0.01 -0.12 0.18 -0.04 1.79 1.80 1newA32 LYS 46 HG2 -0.02 0.01 -0.18 -0.04 1.46 1.23 1newA32 LYS 46 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.44 1newA32 LYS 46 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 1newA32 LYS 46 HD3 -0.01 -0.07 -0.04 -0.04 1.68 1.52 1newA32 LYS 46 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1newA32 LYS 46 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1newA32 ASP 47 H -0.04 0.24 0.18 -0.55 8.40 8.23 1newA32 ASP 47 HA -0.06 0.24 0.63 -0.75 4.63 4.68 1newA32 ASP 47 HB2 -0.05 0.07 -0.07 -0.04 2.71 2.61 1newA32 ASP 47 HB3 -0.04 0.08 -0.11 -0.04 2.70 2.59 1newA32 ALA 48 H -0.07 0.04 0.06 -0.55 8.40 7.89 1newA32 ALA 48 HA -0.12 0.11 0.21 -0.75 4.34 3.78 1newA32 ALA 48 HB3 -0.11 -0.05 -0.26 -0.04 1.41 0.95 1newA32 CYS 49 H -0.12 0.13 -0.21 -0.55 8.50 7.75 1newA32 CYS 49 HA -0.27 0.23 0.97 -0.75 4.58 4.76 1newA32 CYS 49 HB2 -0.12 0.04 0.12 -0.04 2.97 2.96 1newA32 CYS 49 HB3 -0.21 0.04 -0.01 -0.04 2.97 2.74 1newA32 LYS 50 H -0.15 0.42 0.07 -0.55 8.42 8.20 1newA32 LYS 50 HA -0.15 0.09 0.24 -0.75 4.32 3.74 1newA32 LYS 50 HB2 -0.11 0.05 0.14 -0.04 1.87 1.90 1newA32 LYS 50 HB3 -0.18 -0.11 0.07 -0.04 1.79 1.54 1newA32 LYS 50 HG2 -0.18 -0.10 -0.01 -0.04 1.46 1.13 1newA32 LYS 50 HG3 -0.11 0.03 -0.37 -0.04 1.46 0.97 1newA32 LYS 50 HD2 -0.09 0.12 -0.28 -0.04 1.69 1.40 1newA32 LYS 50 HD3 -0.09 -0.01 0.04 -0.04 1.68 1.58 1newA32 LYS 50 HE2 -0.14 -0.06 0.04 -0.04 2.99 2.78 1newA32 LYS 50 HE3 -0.33 -0.14 0.03 -0.04 2.99 2.50 1newA32 THR 51 H -0.18 0.67 0.03 -0.55 8.28 8.25 1newA32 THR 51 HA -0.06 0.03 0.48 -0.75 4.39 4.09 1newA32 THR 51 HB -0.08 0.17 -0.01 -0.04 4.32 4.36 1newA32 THR 51 HG23 -0.04 -0.03 -0.06 -0.04 1.22 1.05 1newA32 CYS 52 H -0.12 0.32 0.05 -0.55 8.50 8.20 1newA32 CYS 52 HA -0.02 0.03 0.58 -0.75 4.58 4.41 1newA32 CYS 52 HB2 -0.06 0.01 0.11 -0.04 2.97 2.98 1newA32 CYS 52 HB3 -0.12 0.07 0.23 -0.04 2.97 3.11 1newA32 HIS 53 H 0.04 0.41 0.12 -0.55 8.41 8.44 1newA32 HIS 53 HA 0.00 0.06 0.01 -0.75 4.63 3.94 1newA32 HIS 53 HB2 -0.02 -0.06 -0.05 -0.04 3.26 3.09 1newA32 HIS 53 HB3 -0.01 0.05 -0.20 -0.04 3.20 2.99 1newA32 HIS 53 HD2 -0.03 -0.03 -0.12 -0.04 6.97 6.75 1newA32 HIS 53 HE1 0.24 -0.09 0.03 -0.04 7.75 7.88 1newA32 LYS 54 H 0.07 0.19 0.14 -0.55 8.42 8.26 1newA32 LYS 54 HA 0.03 0.24 0.42 -0.75 4.32 4.25 1newA32 LYS 54 HB2 0.01 -0.02 0.21 -0.04 1.87 2.03 1newA32 LYS 54 HB3 0.01 -0.00 0.03 -0.04 1.79 1.79 1newA32 LYS 54 HG2 0.01 0.04 0.13 -0.04 1.46 1.60 1newA32 LYS 54 HG3 0.01 0.02 0.14 -0.04 1.46 1.60 1newA32 LYS 54 HD2 -0.00 0.03 0.07 -0.04 1.69 1.74 1newA32 LYS 54 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 1newA32 LYS 54 HE2 0.00 -0.02 0.04 -0.04 2.99 2.97 1newA32 LYS 54 HE3 -0.01 0.03 0.03 -0.04 2.99 3.00 1newA32 SER 55 H 0.02 0.09 -0.14 -0.55 8.46 7.89 1newA32 SER 55 HA 0.01 0.08 0.56 -0.75 4.49 4.39 1newA32 SER 55 HB2 0.01 -0.03 0.10 -0.04 3.95 3.98 1newA32 SER 55 HB3 0.01 0.01 0.17 -0.04 3.93 4.08 1newA32 ASN 56 H 0.01 0.61 -0.04 -0.55 8.53 8.57 1newA32 ASN 56 HA 0.01 -0.06 0.30 -0.75 4.76 4.26 1newA32 ASN 56 HB2 0.05 0.03 -0.30 -0.04 2.88 2.62 1newA32 ASN 56 HB3 0.02 -0.05 -0.13 -0.04 2.79 2.59 1newA32 ASN 56 HD21 0.03 0.53 0.29 -0.04 7.03 7.83 1newA32 ASN 56 HD22 0.02 -0.09 0.04 -0.04 7.74 7.67 1newA32 ASN 57 H 0.01 0.82 0.11 -0.55 8.53 8.92 1newA32 ASN 57 HA -0.04 0.07 0.77 -0.75 4.76 4.81 1newA32 ASN 57 HB2 -0.09 0.01 -0.26 -0.04 2.88 2.50 1newA32 ASN 57 HB3 -0.15 0.03 -0.15 -0.04 2.79 2.48 1newA32 ASN 57 HD21 -0.34 0.02 -0.08 -0.04 7.03 6.60 1newA32 ASN 57 HD22 -0.17 -0.02 -0.04 -0.04 7.74 7.48 1newA32 GLY 58 H -0.04 0.10 0.08 -0.55 8.43 8.02 1newA32 GLY 58 HA2 -0.01 0.08 0.26 -0.51 4.01 3.84 1newA32 GLY 58 HA3 -0.02 0.01 0.32 -0.51 4.01 3.81 1newA32 PRO 59 HA 0.00 0.05 0.43 -0.51 4.44 4.41 1newA32 PRO 59 HB2 -0.00 -0.06 0.01 -0.04 2.28 2.19 1newA32 PRO 59 HB3 -0.00 0.05 0.06 -0.04 2.02 2.09 1newA32 PRO 59 HG2 -0.05 0.09 0.07 -0.04 2.03 2.11 1newA32 PRO 59 HG3 -0.02 0.05 0.02 -0.04 2.03 2.04 1newA32 PRO 59 HD2 -0.04 0.01 0.14 -0.04 3.68 3.75 1newA32 PRO 59 HD3 -0.02 0.11 0.14 -0.04 3.65 3.84 1newA32 THR 60 H 0.02 0.31 0.29 -0.55 8.28 8.36 1newA32 THR 60 HA 0.15 0.17 0.53 -0.75 4.39 4.49 1newA32 THR 60 HB 0.06 0.07 0.04 -0.04 4.32 4.45 1newA32 THR 60 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 1newA32 LYS 61 H 0.02 0.16 -0.39 -0.55 8.42 7.66 1newA32 LYS 61 HA 0.00 0.04 0.44 -0.75 4.32 4.05 1newA32 LYS 61 HB2 -0.00 -0.03 0.05 -0.04 1.87 1.85 1newA32 LYS 61 HB3 -0.02 0.21 -0.12 -0.04 1.79 1.82 1newA32 LYS 61 HG2 0.01 -0.09 -0.13 -0.04 1.46 1.20 1newA32 LYS 61 HG3 0.01 0.03 -0.18 -0.04 1.46 1.28 1newA32 LYS 61 HD2 -0.00 -0.00 -0.05 -0.04 1.69 1.60 1newA32 LYS 61 HD3 -0.01 0.05 -0.08 -0.04 1.68 1.60 1newA32 LYS 61 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1newA32 LYS 61 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 1newA32 CYS 62 H 0.06 0.17 0.04 -0.55 8.50 8.22 1newA32 CYS 62 HA 0.11 0.03 0.33 -0.75 4.58 4.30 1newA32 CYS 62 HB2 0.03 -0.01 -0.30 -0.04 2.97 2.65 1newA32 CYS 62 HB3 0.04 0.08 0.05 -0.04 2.97 3.10 1newA32 GLY 63 H 0.09 0.00 0.01 -0.55 8.43 7.98 1newA32 GLY 63 HA2 0.04 0.03 0.44 -0.51 4.01 4.01 1newA32 GLY 63 HA3 0.03 0.19 0.61 -0.51 4.01 4.33 1newA32 GLY 64 H 0.03 0.55 -0.69 -0.55 8.43 7.77 1newA32 GLY 64 HA2 -0.01 0.09 0.17 -0.51 4.01 3.76 1newA32 GLY 64 HA3 0.03 0.03 -0.08 -0.51 4.01 3.48 1newA32 CYS 65 H -0.00 -0.15 -0.84 -0.55 8.50 6.96 1newA32 CYS 65 HA -0.02 0.24 0.58 -0.75 4.58 4.63 1newA32 CYS 65 HB2 -0.27 -0.22 -0.05 -0.04 2.97 2.40 1newA32 CYS 65 HB3 -0.25 0.04 -0.07 -0.04 2.97 2.65 1newA32 HIS 66 H -0.27 -0.05 -0.06 -0.55 8.41 7.48 1newA32 HIS 66 HA 0.05 0.36 0.29 -0.75 4.63 4.58 1newA32 HIS 66 HB2 0.05 -0.16 -0.04 -0.04 3.26 3.07 1newA32 HIS 66 HB3 0.04 0.11 -0.31 -0.04 3.20 3.00 1newA32 HIS 66 HD2 0.09 -0.10 -0.01 -0.04 6.97 6.90 1newA32 HIS 66 HE1 0.08 -0.03 -0.09 -0.04 7.75 7.67 1newA32 ILE 67 H 0.09 0.34 0.12 -0.55 8.25 8.25 1newA32 ILE 67 HA 0.04 0.06 0.59 -0.75 4.18 4.12 1newA32 ILE 67 HB 0.04 -0.07 0.20 -0.04 1.89 2.02 1newA32 ILE 67 HG12 0.02 0.02 0.01 -0.04 1.49 1.50 1newA32 ILE 67 HG13 0.03 0.17 0.06 -0.04 1.21 1.43 1newA32 ILE 67 HG23 0.02 -0.00 -0.05 -0.04 0.93 0.86 1newA32 ILE 67 HD13 0.02 -0.03 0.01 -0.04 0.88 0.84 1newA32 LYS 68 H 0.05 0.14 0.10 -0.55 8.42 8.15 1newA32 LYS 68 HA 0.03 0.18 0.46 -0.75 4.32 4.24 1newA32 LYS 68 HB2 0.05 0.18 -0.18 -0.04 1.87 1.88 1newA32 LYS 68 HB3 0.07 -0.01 -0.15 -0.04 1.79 1.65 1newA32 LYS 68 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 1newA32 LYS 68 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.42 1newA32 LYS 68 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.60 1newA32 LYS 68 HD3 0.04 0.02 -0.05 -0.04 1.68 1.64 1newA32 LYS 68 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1newA32 LYS 68 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97