============================================================================= 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 -4.039 -9.177 2.899 -99.200 -91.000 PHE 15 1.000 -1.020 -4.228 -1.253 -99.200 -91.000 HIS 17 0.900 1.563 -7.554 -6.411 -99.200 -91.000 HIS 20 0.900 -1.594 1.178 -5.103 -99.200 -91.000 HIS 30 0.900 7.691 -6.456 -3.830 -99.200 -91.000 HIS 45 0.900 -1.954 1.255 10.788 -99.200 -91.000 HIS 53 0.900 -1.646 5.988 -0.332 -99.200 -91.000 HIS 66 0.900 -7.524 0.682 7.070 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1newA33 ALA 1 HA 0.09 -0.10 0.24 -0.75 4.34 3.81 1newA33 ALA 1 HB3 0.03 0.03 0.11 -0.04 1.41 1.53 1newA33 ASP 2 H 0.12 0.12 0.06 -0.55 8.40 8.16 1newA33 ASP 2 HA 0.09 -0.12 0.46 -0.75 4.63 4.31 1newA33 ASP 2 HB2 0.05 0.25 -0.00 -0.04 2.71 2.96 1newA33 ASP 2 HB3 0.05 -0.10 0.10 -0.04 2.70 2.71 1newA33 VAL 3 H 0.07 0.90 -0.31 -0.55 8.24 8.36 1newA33 VAL 3 HA 0.13 -0.13 0.70 -0.75 4.13 4.08 1newA33 VAL 3 HB 0.05 0.00 0.11 -0.04 2.12 2.24 1newA33 VAL 3 HG13 0.07 -0.01 -0.03 -0.04 0.97 0.97 1newA33 VAL 3 HG23 0.02 0.03 0.03 -0.04 0.95 0.99 1newA33 VAL 4 H 0.08 0.71 0.00 -0.55 8.24 8.48 1newA33 VAL 4 HA -0.19 0.17 0.57 -0.75 4.13 3.94 1newA33 VAL 4 HB -0.82 -0.02 -0.01 -0.04 2.12 1.23 1newA33 VAL 4 HG13 -0.39 0.01 0.03 -0.04 0.97 0.58 1newA33 VAL 4 HG23 -0.51 0.01 -0.40 -0.04 0.95 0.01 1newA33 THR 5 H -0.03 0.06 -0.01 -0.55 8.28 7.75 1newA33 THR 5 HA 0.09 -0.03 0.52 -0.75 4.39 4.22 1newA33 THR 5 HB -0.04 0.01 0.03 -0.04 4.32 4.28 1newA33 THR 5 HG23 0.03 -0.01 -0.20 -0.04 1.22 1.00 1newA33 TYR 6 H 0.19 0.56 0.23 -0.55 8.29 8.71 1newA33 TYR 6 HA 0.00 0.10 0.82 -0.75 4.56 4.73 1newA33 TYR 6 HB2 0.04 0.00 0.15 -0.04 3.06 3.22 1newA33 TYR 6 HB3 0.02 0.01 -0.05 -0.04 2.98 2.92 1newA33 TYR 6 HD2 -0.03 0.04 0.03 -0.04 7.15 7.15 1newA33 TYR 6 HE2 -0.14 -0.04 0.01 -0.04 6.85 6.64 1newA33 GLU 7 H 0.11 0.16 0.12 -0.55 8.60 8.44 1newA33 GLU 7 HA 0.09 0.13 0.86 -0.75 4.29 4.61 1newA33 GLU 7 HB2 0.06 -0.01 0.07 -0.04 2.09 2.17 1newA33 GLU 7 HB3 0.05 0.05 0.07 -0.04 1.99 2.12 1newA33 GLU 7 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 1newA33 GLU 7 HG3 0.04 -0.04 -0.08 -0.04 2.34 2.22 1newA33 ASN 8 H 0.08 0.81 0.39 -0.55 8.53 9.27 1newA33 ASN 8 HA 0.06 0.10 0.52 -0.75 4.76 4.68 1newA33 ASN 8 HB2 0.07 -0.09 0.09 -0.04 2.88 2.92 1newA33 ASN 8 HB3 0.08 0.13 -0.26 -0.04 2.79 2.69 1newA33 ASN 8 HD21 0.12 0.03 -0.25 -0.04 7.03 6.89 1newA33 ASN 8 HD22 0.23 0.07 -0.37 -0.04 7.74 7.63 1newA33 LYS 9 H 0.03 0.17 0.12 -0.55 8.42 8.19 1newA33 LYS 9 HA 0.02 0.12 0.37 -0.75 4.32 4.07 1newA33 LYS 9 HB2 0.00 0.04 0.16 -0.04 1.87 2.04 1newA33 LYS 9 HB3 0.01 -0.00 0.12 -0.04 1.79 1.88 1newA33 LYS 9 HG2 -0.01 0.00 0.04 -0.04 1.46 1.46 1newA33 LYS 9 HG3 -0.01 -0.03 -0.08 -0.04 1.46 1.30 1newA33 LYS 9 HD2 -0.02 0.00 -0.07 -0.04 1.69 1.56 1newA33 LYS 9 HD3 -0.02 0.03 -0.07 -0.04 1.68 1.58 1newA33 LYS 9 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.97 1newA33 LYS 9 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1newA33 LYS 10 H 0.05 0.02 -0.61 -0.55 8.42 7.32 1newA33 LYS 10 HA -0.01 0.22 0.57 -0.75 4.32 4.35 1newA33 LYS 10 HB2 -0.38 -0.05 0.06 -0.04 1.87 1.46 1newA33 LYS 10 HB3 -0.32 -0.03 0.10 -0.04 1.79 1.49 1newA33 LYS 10 HG2 -0.08 0.05 -0.23 -0.04 1.46 1.15 1newA33 LYS 10 HG3 -0.21 -0.02 -0.05 -0.04 1.46 1.14 1newA33 LYS 10 HD2 -0.09 -0.02 -0.03 -0.04 1.69 1.51 1newA33 LYS 10 HD3 -0.12 -0.07 -0.05 -0.04 1.68 1.40 1newA33 LYS 10 HE2 -0.03 0.12 0.14 -0.04 2.99 3.17 1newA33 LYS 10 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 1newA33 GLY 11 H 0.06 0.29 -0.11 -0.55 8.43 8.12 1newA33 GLY 11 HA2 0.06 0.03 0.26 -0.51 4.01 3.85 1newA33 GLY 11 HA3 0.10 0.02 0.42 -0.51 4.01 4.04 1newA33 ASN 12 H 0.07 0.18 0.08 -0.55 8.53 8.31 1newA33 ASN 12 HA 0.08 0.18 0.90 -0.75 4.76 5.16 1newA33 ASN 12 HB2 0.04 -0.00 0.16 -0.04 2.88 3.04 1newA33 ASN 12 HB3 0.05 0.00 -0.04 -0.04 2.79 2.76 1newA33 ASN 12 HD21 0.03 0.03 -0.08 -0.04 7.03 6.98 1newA33 ASN 12 HD22 0.04 -0.00 -0.02 -0.04 7.74 7.71 1newA33 VAL 13 H 0.09 0.61 0.12 -0.55 8.24 8.51 1newA33 VAL 13 HA 0.01 0.26 0.52 -0.75 4.13 4.16 1newA33 VAL 13 HB -0.14 0.02 -0.05 -0.04 2.12 1.91 1newA33 VAL 13 HG13 0.06 0.01 0.06 -0.04 0.97 1.05 1newA33 VAL 13 HG23 -0.12 -0.00 -0.13 -0.04 0.95 0.66 1newA33 THR 14 H 0.04 0.44 0.33 -0.55 8.28 8.54 1newA33 THR 14 HA 0.08 -0.04 0.47 -0.75 4.39 4.15 1newA33 THR 14 HB 0.04 0.03 0.22 -0.04 4.32 4.57 1newA33 THR 14 HG23 0.05 -0.02 -0.00 -0.04 1.22 1.20 1newA33 PHE 15 H 0.20 0.51 0.10 -0.55 8.34 8.61 1newA33 PHE 15 HA -0.13 0.07 0.39 -0.75 4.62 4.19 1newA33 PHE 15 HB2 0.03 0.13 0.02 -0.04 3.15 3.29 1newA33 PHE 15 HB3 -0.02 -0.16 -0.28 -0.04 3.06 2.56 1newA33 PHE 15 HD2 -0.06 -0.06 -0.30 -0.04 7.28 6.81 1newA33 PHE 15 HE2 -0.09 -0.01 -0.03 -0.04 7.38 7.20 1newA33 PHE 15 HZ -0.10 0.00 -0.03 -0.04 7.32 7.15 1newA33 ASP 16 H -0.31 0.24 0.18 -0.55 8.40 7.97 1newA33 ASP 16 HA 0.16 0.11 0.87 -0.75 4.63 5.02 1newA33 ASP 16 HB2 0.31 0.02 -0.08 -0.04 2.71 2.92 1newA33 ASP 16 HB3 0.20 -0.21 0.05 -0.04 2.70 2.70 1newA33 HIS 17 H 0.24 0.54 0.19 -0.55 8.41 8.83 1newA33 HIS 17 HA 0.22 0.26 0.86 -0.75 4.63 5.22 1newA33 HIS 17 HB2 0.08 0.00 -0.50 -0.04 3.26 2.80 1newA33 HIS 17 HB3 0.07 -0.10 -0.05 -0.04 3.20 3.08 1newA33 HIS 17 HD2 0.21 0.01 0.05 -0.04 6.97 7.20 1newA33 HIS 17 HE1 0.03 0.05 -0.05 -0.04 7.75 7.74 1newA33 LYS 18 H 0.17 0.61 0.34 -0.55 8.42 8.98 1newA33 LYS 18 HA 0.06 0.11 0.56 -0.75 4.32 4.29 1newA33 LYS 18 HB2 0.07 0.06 0.29 -0.04 1.87 2.24 1newA33 LYS 18 HB3 0.05 0.06 0.03 -0.04 1.79 1.89 1newA33 LYS 18 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 1newA33 LYS 18 HG3 0.01 -0.07 0.10 -0.04 1.46 1.46 1newA33 LYS 18 HD2 0.03 0.01 0.06 -0.04 1.69 1.75 1newA33 LYS 18 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 1newA33 LYS 18 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1newA33 LYS 18 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1newA33 ALA 19 H 0.12 0.20 0.10 -0.55 8.40 8.27 1newA33 ALA 19 HA 0.06 0.10 0.24 -0.75 4.34 3.99 1newA33 ALA 19 HB3 0.09 0.03 0.09 -0.04 1.41 1.57 1newA33 HIS 20 H 0.26 -0.06 -0.77 -0.55 8.41 7.29 1newA33 HIS 20 HA 0.03 0.15 0.70 -0.75 4.63 4.75 1newA33 HIS 20 HB2 0.12 0.08 -0.16 -0.04 3.26 3.25 1newA33 HIS 20 HB3 0.07 0.05 -0.07 -0.04 3.20 3.21 1newA33 HIS 20 HD2 -0.02 0.05 -0.01 -0.04 6.97 6.95 1newA33 HIS 20 HE1 -0.02 0.04 -0.01 -0.04 7.75 7.72 1newA33 ALA 21 H 0.18 0.55 -0.06 -0.55 8.40 8.52 1newA33 ALA 21 HA 0.09 -0.10 0.32 -0.75 4.34 3.90 1newA33 ALA 21 HB3 0.06 0.01 0.13 -0.04 1.41 1.56 1newA33 GLU 22 H 0.05 0.62 -0.33 -0.55 8.60 8.39 1newA33 GLU 22 HA 0.01 -0.03 0.32 -0.75 4.29 3.85 1newA33 GLU 22 HB2 0.01 0.22 -0.03 -0.04 2.09 2.25 1newA33 GLU 22 HB3 0.00 -0.02 -0.05 -0.04 1.99 1.89 1newA33 GLU 22 HG2 0.03 0.08 -0.09 -0.04 2.34 2.32 1newA33 GLU 22 HG3 0.02 -0.06 -0.07 -0.04 2.34 2.19 1newA33 LYS 23 H -0.01 0.51 -0.28 -0.55 8.42 8.09 1newA33 LYS 23 HA -0.02 0.13 0.81 -0.75 4.32 4.49 1newA33 LYS 23 HB2 -0.09 0.03 0.12 -0.04 1.87 1.89 1newA33 LYS 23 HB3 -0.05 -0.04 0.04 -0.04 1.79 1.70 1newA33 LYS 23 HG2 -0.04 -0.04 -0.19 -0.04 1.46 1.15 1newA33 LYS 23 HG3 -0.08 -0.03 0.01 -0.04 1.46 1.32 1newA33 LYS 23 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 1newA33 LYS 23 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.59 1newA33 LYS 23 HE2 -0.02 -0.05 0.03 -0.04 2.99 2.91 1newA33 LYS 23 HE3 -0.02 0.01 0.12 -0.04 2.99 3.06 1newA33 LEU 24 H 0.00 0.47 0.07 -0.55 8.37 8.37 1newA33 LEU 24 HA 0.02 0.06 0.39 -0.75 4.35 4.06 1newA33 LEU 24 HB2 0.09 -0.12 -0.22 -0.04 1.64 1.34 1newA33 LEU 24 HB3 0.07 0.10 -0.08 -0.04 1.64 1.69 1newA33 LEU 24 HG 0.03 0.01 -0.06 -0.04 1.64 1.58 1newA33 LEU 24 HD13 -0.09 -0.08 -0.04 -0.04 0.93 0.69 1newA33 LEU 24 HD23 0.17 -0.01 -0.09 -0.04 0.89 0.92 1newA33 GLY 25 H 0.04 0.39 0.14 -0.55 8.43 8.45 1newA33 GLY 25 HA2 0.04 0.01 0.39 -0.51 4.01 3.94 1newA33 GLY 25 HA3 0.04 0.16 0.70 -0.51 4.01 4.39 1newA33 CYS 26 H 0.05 0.19 0.13 -0.55 8.50 8.32 1newA33 CYS 26 HA 0.16 0.10 0.44 -0.75 4.58 4.52 1newA33 CYS 26 HB2 0.05 0.02 0.07 -0.04 2.97 3.07 1newA33 CYS 26 HB3 0.08 0.04 0.04 -0.04 2.97 3.09 1newA33 ASP 27 H 0.06 0.04 -0.17 -0.55 8.40 7.78 1newA33 ASP 27 HA 0.08 0.20 0.29 -0.75 4.63 4.43 1newA33 ASP 27 HB2 0.04 0.06 0.02 -0.04 2.71 2.79 1newA33 ASP 27 HB3 0.04 -0.06 0.06 -0.04 2.70 2.70 1newA33 ALA 28 H 0.06 0.21 -0.80 -0.55 8.40 7.33 1newA33 ALA 28 HA 0.03 0.05 0.48 -0.75 4.34 4.14 1newA33 ALA 28 HB3 0.05 0.06 -0.01 -0.04 1.41 1.46 1newA33 CYS 29 H 0.07 0.34 -0.11 -0.55 8.50 8.25 1newA33 CYS 29 HA -0.03 0.14 0.78 -0.75 4.58 4.72 1newA33 CYS 29 HB2 -0.06 -0.00 0.12 -0.04 2.97 3.00 1newA33 CYS 29 HB3 -0.17 -0.07 0.01 -0.04 2.97 2.70 1newA33 HIS 30 H 0.14 0.54 0.21 -0.55 8.41 8.75 1newA33 HIS 30 HA 0.04 0.13 0.69 -0.75 4.63 4.73 1newA33 HIS 30 HB2 0.04 -0.02 -0.15 -0.04 3.26 3.09 1newA33 HIS 30 HB3 0.04 -0.06 -0.08 -0.04 3.20 3.05 1newA33 HIS 30 HD2 0.09 -0.02 0.05 -0.04 6.97 7.05 1newA33 HIS 30 HE1 0.08 0.05 -0.05 -0.04 7.75 7.80 1newA33 GLU 31 H 0.14 0.33 0.12 -0.55 8.60 8.64 1newA33 GLU 31 HA 0.06 0.07 0.34 -0.75 4.29 4.01 1newA33 GLU 31 HB2 0.04 -0.05 0.06 -0.04 2.09 2.09 1newA33 GLU 31 HB3 0.05 0.22 -0.05 -0.04 1.99 2.17 1newA33 GLU 31 HG2 0.05 0.02 -0.16 -0.04 2.34 2.21 1newA33 GLU 31 HG3 0.04 -0.04 -0.11 -0.04 2.34 2.19 1newA33 GLY 32 H 0.03 0.17 0.04 -0.55 8.43 8.12 1newA33 GLY 32 HA2 0.02 0.03 0.37 -0.51 4.01 3.91 1newA33 GLY 32 HA3 0.02 0.09 0.23 -0.51 4.01 3.84 1newA33 THR 33 H 0.03 0.74 0.27 -0.55 8.28 8.77 1newA33 THR 33 HA -0.02 0.12 0.51 -0.75 4.39 4.25 1newA33 THR 33 HB 0.01 -0.03 0.09 -0.04 4.32 4.35 1newA33 THR 33 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 1newA33 PRO 34 HA -0.20 0.10 0.40 -0.51 4.44 4.23 1newA33 PRO 34 HB2 -0.76 0.04 0.13 -0.04 2.28 1.65 1newA33 PRO 34 HB3 -0.37 -0.04 -0.01 -0.04 2.02 1.56 1newA33 PRO 34 HG2 -0.16 0.05 0.06 -0.04 2.03 1.94 1newA33 PRO 34 HG3 -0.13 0.00 0.01 -0.04 2.03 1.87 1newA33 PRO 34 HD2 -0.06 0.12 0.05 -0.04 3.68 3.74 1newA33 PRO 34 HD3 -0.06 0.10 -0.06 -0.04 3.65 3.59 1newA33 ALA 35 H 0.01 0.56 0.17 -0.55 8.40 8.59 1newA33 ALA 35 HA -0.01 0.09 0.62 -0.75 4.34 4.28 1newA33 ALA 35 HB3 0.02 -0.00 0.05 -0.04 1.41 1.44 1newA33 LYS 36 H 0.03 0.08 0.11 -0.55 8.42 8.09 1newA33 LYS 36 HA 0.09 0.01 0.52 -0.75 4.32 4.18 1newA33 LYS 36 HB2 0.02 0.10 0.10 -0.04 1.87 2.05 1newA33 LYS 36 HB3 0.02 -0.03 0.14 -0.04 1.79 1.88 1newA33 LYS 36 HG2 0.01 -0.02 0.07 -0.04 1.46 1.49 1newA33 LYS 36 HG3 0.02 -0.07 0.15 -0.04 1.46 1.52 1newA33 LYS 36 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.57 1newA33 LYS 36 HD3 0.02 0.17 -0.25 -0.04 1.68 1.58 1newA33 LYS 36 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.92 1newA33 LYS 36 HE3 0.01 0.03 0.03 -0.04 2.99 3.01 1newA33 ILE 37 H 0.11 0.09 0.22 -0.55 8.25 8.12 1newA33 ILE 37 HA 0.04 0.12 0.62 -0.75 4.18 4.20 1newA33 ILE 37 HB -0.00 -0.03 0.07 -0.04 1.89 1.89 1newA33 ILE 37 HG12 0.02 0.02 0.03 -0.04 1.49 1.53 1newA33 ILE 37 HG13 0.11 0.10 0.04 -0.04 1.21 1.42 1newA33 ILE 37 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.82 1newA33 ILE 37 HD13 -0.31 0.01 -0.08 -0.04 0.88 0.46 1newA33 ALA 38 H 0.00 0.16 0.01 -0.55 8.40 8.03 1newA33 ALA 38 HA -0.01 0.21 0.75 -0.75 4.34 4.54 1newA33 ALA 38 HB3 -0.01 0.02 0.07 -0.04 1.41 1.44 1newA33 ILE 39 H -0.04 0.25 -0.14 -0.55 8.25 7.77 1newA33 ILE 39 HA -0.04 -0.05 0.74 -0.75 4.18 4.08 1newA33 ILE 39 HB -0.11 0.06 0.10 -0.04 1.89 1.90 1newA33 ILE 39 HG12 0.02 -0.06 -0.09 -0.04 1.49 1.32 1newA33 ILE 39 HG13 0.17 0.08 -0.02 -0.04 1.21 1.39 1newA33 ILE 39 HG23 -0.11 -0.01 -0.11 -0.04 0.93 0.66 1newA33 ILE 39 HD13 0.03 -0.00 -0.03 -0.04 0.88 0.84 1newA33 ASP 40 H -0.07 0.06 0.38 -0.55 8.40 8.22 1newA33 ASP 40 HA -0.12 0.22 0.39 -0.75 4.63 4.36 1newA33 ASP 40 HB2 -0.06 0.19 -0.03 -0.04 2.71 2.76 1newA33 ASP 40 HB3 -0.06 -0.07 -0.03 -0.04 2.70 2.50 1newA33 LYS 41 H -0.13 0.26 0.06 -0.55 8.42 8.06 1newA33 LYS 41 HA -0.47 0.06 0.57 -0.75 4.32 3.72 1newA33 LYS 41 HB2 -0.22 0.01 0.13 -0.04 1.87 1.76 1newA33 LYS 41 HB3 -0.15 0.03 0.20 -0.04 1.79 1.84 1newA33 LYS 41 HG2 -0.37 0.04 0.03 -0.04 1.46 1.12 1newA33 LYS 41 HG3 -0.46 0.02 0.04 -0.04 1.46 1.01 1newA33 LYS 41 HD2 -0.08 -0.01 0.05 -0.04 1.69 1.61 1newA33 LYS 41 HD3 -0.08 0.00 0.09 -0.04 1.68 1.66 1newA33 LYS 41 HE2 0.04 0.03 0.01 -0.04 2.99 3.02 1newA33 LYS 41 HE3 0.02 0.00 0.01 -0.04 2.99 2.99 1newA33 LYS 42 H -0.10 0.39 -0.33 -0.55 8.42 7.83 1newA33 LYS 42 HA -0.02 0.19 0.58 -0.75 4.32 4.32 1newA33 LYS 42 HB2 -0.05 0.05 -0.44 -0.04 1.87 1.39 1newA33 LYS 42 HB3 -0.04 -0.12 -0.03 -0.04 1.79 1.57 1newA33 LYS 42 HG2 -0.02 0.01 -0.07 -0.04 1.46 1.34 1newA33 LYS 42 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.42 1newA33 LYS 42 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 1newA33 LYS 42 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1newA33 LYS 42 HE2 -0.01 0.00 0.04 -0.04 2.99 2.98 1newA33 LYS 42 HE3 -0.03 0.14 0.05 -0.04 2.99 3.12 1newA33 SER 43 H -0.03 0.10 0.16 -0.55 8.46 8.14 1newA33 SER 43 HA -0.00 0.15 0.59 -0.75 4.49 4.48 1newA33 SER 43 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 1newA33 SER 43 HB3 -0.01 0.10 0.16 -0.04 3.93 4.13 1newA33 ALA 44 H -0.03 0.33 0.29 -0.55 8.40 8.45 1newA33 ALA 44 HA 0.00 0.07 0.29 -0.75 4.34 3.95 1newA33 ALA 44 HB3 -0.01 0.00 0.06 -0.04 1.41 1.43 1newA33 HIS 45 H 0.13 -0.02 -0.51 -0.55 8.41 7.47 1newA33 HIS 45 HA -0.01 0.09 0.40 -0.75 4.63 4.35 1newA33 HIS 45 HB2 -0.01 -0.02 -0.17 -0.04 3.26 3.02 1newA33 HIS 45 HB3 -0.00 0.07 0.08 -0.04 3.20 3.30 1newA33 HIS 45 HD2 0.02 -0.06 -0.30 -0.04 6.97 6.58 1newA33 HIS 45 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 1newA33 LYS 46 H 0.05 0.42 -0.55 -0.55 8.42 7.79 1newA33 LYS 46 HA 0.01 0.18 0.64 -0.75 4.32 4.39 1newA33 LYS 46 HB2 0.02 0.19 0.21 -0.04 1.87 2.25 1newA33 LYS 46 HB3 0.00 -0.16 0.23 -0.04 1.79 1.83 1newA33 LYS 46 HG2 0.01 -0.03 0.09 -0.04 1.46 1.49 1newA33 LYS 46 HG3 0.01 -0.03 0.13 -0.04 1.46 1.52 1newA33 LYS 46 HD2 0.03 0.09 -0.11 -0.04 1.69 1.66 1newA33 LYS 46 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 1newA33 LYS 46 HE2 0.01 -0.06 0.03 -0.04 2.99 2.94 1newA33 LYS 46 HE3 0.01 -0.01 0.12 -0.04 2.99 3.07 1newA33 ASP 47 H -0.00 0.13 0.10 -0.55 8.40 8.08 1newA33 ASP 47 HA -0.02 0.06 0.28 -0.75 4.63 4.20 1newA33 ASP 47 HB2 -0.01 -0.03 0.06 -0.04 2.71 2.70 1newA33 ASP 47 HB3 -0.01 0.06 0.03 -0.04 2.70 2.74 1newA33 ALA 48 H -0.01 0.03 -0.36 -0.55 8.40 7.51 1newA33 ALA 48 HA -0.03 0.03 0.28 -0.75 4.34 3.86 1newA33 ALA 48 HB3 -0.01 -0.03 -0.15 -0.04 1.41 1.17 1newA33 CYS 49 H -0.05 0.45 0.03 -0.55 8.50 8.39 1newA33 CYS 49 HA -0.25 0.20 1.03 -0.75 4.58 4.81 1newA33 CYS 49 HB2 -0.09 0.04 0.14 -0.04 2.97 3.03 1newA33 CYS 49 HB3 -0.24 -0.01 0.07 -0.04 2.97 2.74 1newA33 LYS 50 H -0.08 0.23 0.16 -0.55 8.42 8.18 1newA33 LYS 50 HA -0.09 0.08 0.30 -0.75 4.32 3.85 1newA33 LYS 50 HB2 -0.07 0.06 0.05 -0.04 1.87 1.88 1newA33 LYS 50 HB3 -0.06 -0.03 0.18 -0.04 1.79 1.84 1newA33 LYS 50 HG2 -0.09 0.03 0.00 -0.04 1.46 1.36 1newA33 LYS 50 HG3 -0.16 -0.06 0.06 -0.04 1.46 1.26 1newA33 LYS 50 HD2 -0.13 -0.04 0.03 -0.04 1.69 1.51 1newA33 LYS 50 HD3 -0.10 -0.02 0.06 -0.04 1.68 1.58 1newA33 LYS 50 HE2 -0.03 -0.01 0.08 -0.04 2.99 2.99 1newA33 LYS 50 HE3 -0.02 0.07 0.02 -0.04 2.99 3.02 1newA33 THR 51 H -0.11 0.58 -0.67 -0.55 8.28 7.54 1newA33 THR 51 HA -0.02 0.09 0.79 -0.75 4.39 4.50 1newA33 THR 51 HB -0.03 0.23 0.11 -0.04 4.32 4.59 1newA33 THR 51 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.10 1newA33 CYS 52 H -0.03 0.25 0.11 -0.55 8.50 8.28 1newA33 CYS 52 HA 0.03 -0.03 0.54 -0.75 4.58 4.38 1newA33 CYS 52 HB2 0.01 0.02 0.14 -0.04 2.97 3.10 1newA33 CYS 52 HB3 0.01 0.10 0.16 -0.04 2.97 3.20 1newA33 HIS 53 H 0.09 0.08 0.06 -0.55 8.41 8.10 1newA33 HIS 53 HA -0.02 -0.05 0.33 -0.75 4.63 4.14 1newA33 HIS 53 HB2 -0.01 0.15 -0.40 -0.04 3.26 2.96 1newA33 HIS 53 HB3 -0.01 -0.11 -0.24 -0.04 3.20 2.79 1newA33 HIS 53 HD2 -0.00 -0.13 -0.19 -0.04 6.97 6.60 1newA33 HIS 53 HE1 -0.01 -0.08 -0.04 -0.04 7.75 7.58 1newA33 LYS 54 H 0.08 0.43 0.04 -0.55 8.42 8.41 1newA33 LYS 54 HA 0.02 0.06 0.42 -0.75 4.32 4.07 1newA33 LYS 54 HB2 0.02 0.02 0.21 -0.04 1.87 2.08 1newA33 LYS 54 HB3 0.01 -0.01 0.14 -0.04 1.79 1.89 1newA33 LYS 54 HG2 0.02 -0.08 -0.03 -0.04 1.46 1.34 1newA33 LYS 54 HG3 0.05 -0.00 -0.08 -0.04 1.46 1.38 1newA33 LYS 54 HD2 0.01 0.09 0.06 -0.04 1.69 1.81 1newA33 LYS 54 HD3 0.01 -0.08 0.02 -0.04 1.68 1.59 1newA33 LYS 54 HE2 0.01 -0.12 -0.03 -0.04 2.99 2.81 1newA33 LYS 54 HE3 0.01 0.09 -0.20 -0.04 2.99 2.85 1newA33 SER 55 H -0.01 0.63 0.29 -0.55 8.46 8.82 1newA33 SER 55 HA -0.01 0.10 0.66 -0.75 4.49 4.49 1newA33 SER 55 HB2 -0.01 -0.11 -0.05 -0.04 3.95 3.74 1newA33 SER 55 HB3 -0.01 0.02 -0.03 -0.04 3.93 3.87 1newA33 ASN 56 H -0.04 0.14 0.16 -0.55 8.53 8.24 1newA33 ASN 56 HA -0.04 0.09 0.43 -0.75 4.76 4.48 1newA33 ASN 56 HB2 -0.07 -0.00 0.13 -0.04 2.88 2.90 1newA33 ASN 56 HB3 -0.09 -0.02 0.14 -0.04 2.79 2.78 1newA33 ASN 56 HD21 -0.06 0.00 -0.28 -0.04 7.03 6.65 1newA33 ASN 56 HD22 -0.05 -0.02 -0.04 -0.04 7.74 7.59 1newA33 ASN 57 H -0.06 0.21 0.09 -0.55 8.53 8.22 1newA33 ASN 57 HA -0.03 0.19 0.30 -0.75 4.76 4.46 1newA33 ASN 57 HB2 -0.06 0.01 0.05 -0.04 2.88 2.83 1newA33 ASN 57 HB3 -0.03 -0.11 0.17 -0.04 2.79 2.77 1newA33 ASN 57 HD21 -0.03 -0.01 0.04 -0.04 7.03 6.98 1newA33 ASN 57 HD22 -0.02 -0.02 0.14 -0.04 7.74 7.79 1newA33 GLY 58 H -0.03 0.13 0.03 -0.55 8.43 8.02 1newA33 GLY 58 HA2 -0.01 0.22 0.69 -0.51 4.01 4.40 1newA33 GLY 58 HA3 -0.01 0.02 0.32 -0.51 4.01 3.84 1newA33 PRO 59 HA 0.01 0.06 0.49 -0.51 4.44 4.49 1newA33 PRO 59 HB2 0.03 0.01 0.09 -0.04 2.28 2.37 1newA33 PRO 59 HB3 -0.05 0.04 0.05 -0.04 2.02 2.03 1newA33 PRO 59 HG2 -0.24 0.08 -0.05 -0.04 2.03 1.78 1newA33 PRO 59 HG3 -0.32 0.05 -0.01 -0.04 2.03 1.71 1newA33 PRO 59 HD2 -0.07 0.36 -0.29 -0.04 3.68 3.64 1newA33 PRO 59 HD3 -0.09 -0.02 -0.15 -0.04 3.65 3.36 1newA33 THR 60 H 0.02 0.54 -0.53 -0.55 8.28 7.77 1newA33 THR 60 HA 0.04 0.25 0.61 -0.75 4.39 4.54 1newA33 THR 60 HB 0.03 0.00 -0.16 -0.04 4.32 4.16 1newA33 THR 60 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 1newA33 LYS 61 H 0.02 0.14 0.04 -0.55 8.42 8.06 1newA33 LYS 61 HA 0.00 0.09 0.37 -0.75 4.32 4.03 1newA33 LYS 61 HB2 0.01 0.00 0.14 -0.04 1.87 1.97 1newA33 LYS 61 HB3 0.00 0.05 0.13 -0.04 1.79 1.93 1newA33 LYS 61 HG2 0.01 0.16 0.19 -0.04 1.46 1.77 1newA33 LYS 61 HG3 0.02 -0.08 0.05 -0.04 1.46 1.40 1newA33 LYS 61 HD2 0.00 0.03 0.05 -0.04 1.69 1.73 1newA33 LYS 61 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 1newA33 LYS 61 HE2 0.00 0.02 0.05 -0.04 2.99 3.02 1newA33 LYS 61 HE3 0.01 0.02 0.03 -0.04 2.99 3.00 1newA33 CYS 62 H 0.00 0.65 0.38 -0.55 8.50 8.98 1newA33 CYS 62 HA -0.01 0.13 0.28 -0.75 4.58 4.22 1newA33 CYS 62 HB2 -0.02 0.03 0.09 -0.04 2.97 3.03 1newA33 CYS 62 HB3 -0.00 -0.03 0.06 -0.04 2.97 2.95 1newA33 GLY 63 H 0.02 0.24 0.29 -0.55 8.43 8.44 1newA33 GLY 63 HA2 0.10 -0.02 0.17 -0.51 4.01 3.74 1newA33 GLY 63 HA3 0.06 0.05 0.28 -0.51 4.01 3.89 1newA33 GLY 64 H 0.05 0.12 -0.12 -0.55 8.43 7.93 1newA33 GLY 64 HA2 0.04 -0.07 0.26 -0.51 4.01 3.73 1newA33 GLY 64 HA3 0.08 0.23 0.13 -0.51 4.01 3.95 1newA33 CYS 65 H 0.07 0.60 0.65 -0.55 8.50 9.27 1newA33 CYS 65 HA 0.03 0.09 0.65 -0.75 4.58 4.60 1newA33 CYS 65 HB2 -0.07 -0.09 0.02 -0.04 2.97 2.79 1newA33 CYS 65 HB3 0.09 0.03 0.04 -0.04 2.97 3.09 1newA33 HIS 66 H 0.12 0.55 0.03 -0.55 8.41 8.57 1newA33 HIS 66 HA 0.04 0.10 0.64 -0.75 4.63 4.65 1newA33 HIS 66 HB2 0.03 -0.05 0.06 -0.04 3.26 3.25 1newA33 HIS 66 HB3 0.03 0.05 0.00 -0.04 3.20 3.24 1newA33 HIS 66 HD2 0.04 0.14 0.03 -0.04 6.97 7.14 1newA33 HIS 66 HE1 0.05 -0.10 -0.07 -0.04 7.75 7.59 1newA33 ILE 67 H 0.14 0.36 0.06 -0.55 8.25 8.26 1newA33 ILE 67 HA 0.06 0.12 0.61 -0.75 4.18 4.21 1newA33 ILE 67 HB 0.06 -0.10 -0.02 -0.04 1.89 1.78 1newA33 ILE 67 HG12 0.06 0.10 -0.65 -0.04 1.49 0.96 1newA33 ILE 67 HG13 0.04 0.00 -0.12 -0.04 1.21 1.09 1newA33 ILE 67 HG23 0.03 0.00 -0.06 -0.04 0.93 0.86 1newA33 ILE 67 HD13 0.04 0.04 -0.12 -0.04 0.88 0.79 1newA33 LYS 68 H 0.03 0.18 -0.01 -0.55 8.42 8.06 1newA33 LYS 68 HA 0.02 0.06 0.16 -0.75 4.32 3.81 1newA33 LYS 68 HB2 0.03 -0.00 -0.33 -0.04 1.87 1.53 1newA33 LYS 68 HB3 0.02 0.06 0.11 -0.04 1.79 1.94 1newA33 LYS 68 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.42 1newA33 LYS 68 HG3 0.02 0.01 -0.03 -0.04 1.46 1.41 1newA33 LYS 68 HD2 0.01 0.00 0.00 -0.04 1.69 1.67 1newA33 LYS 68 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1newA33 LYS 68 HE2 0.01 -0.02 0.02 -0.04 2.99 2.97 1newA33 LYS 68 HE3 0.01 0.01 0.01 -0.04 2.99 2.97