============================================================================= 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 -3.908 -8.516 3.016 -99.200 -91.000 PHE 15 1.000 -1.435 -3.541 -1.823 -99.200 -91.000 HIS 17 0.900 1.743 -7.718 -6.328 -99.200 -91.000 HIS 20 0.900 -1.316 0.723 -5.166 -99.200 -91.000 HIS 30 0.900 7.870 -6.605 -3.813 -99.200 -91.000 HIS 45 0.900 -1.723 1.785 10.281 -99.200 -91.000 HIS 53 0.900 -1.592 5.542 -0.387 -99.200 -91.000 HIS 66 0.900 -7.482 0.643 6.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1newA26 ALA 1 HA 0.02 -0.04 0.18 -0.75 4.34 3.74 1newA26 ALA 1 HB3 0.05 -0.02 0.11 -0.04 1.41 1.51 1newA26 ASP 2 H 0.03 0.05 0.20 -0.55 8.40 8.13 1newA26 ASP 2 HA 0.04 0.06 0.86 -0.75 4.63 4.83 1newA26 ASP 2 HB2 0.02 -0.06 0.12 -0.04 2.71 2.74 1newA26 ASP 2 HB3 0.01 0.11 0.11 -0.04 2.70 2.89 1newA26 VAL 3 H 0.03 0.07 0.22 -0.55 8.24 8.01 1newA26 VAL 3 HA -0.01 0.05 0.95 -0.75 4.13 4.37 1newA26 VAL 3 HB 0.03 0.16 0.19 -0.04 2.12 2.46 1newA26 VAL 3 HG13 0.02 -0.01 0.03 -0.04 0.97 0.97 1newA26 VAL 3 HG23 0.02 0.00 0.01 -0.04 0.95 0.95 1newA26 VAL 4 H 0.02 0.77 0.32 -0.55 8.24 8.80 1newA26 VAL 4 HA 0.08 0.13 0.57 -0.75 4.13 4.15 1newA26 VAL 4 HB 0.14 -0.09 -0.38 -0.04 2.12 1.76 1newA26 VAL 4 HG13 0.30 0.02 -0.07 -0.04 0.97 1.19 1newA26 VAL 4 HG23 0.05 -0.01 -0.44 -0.04 0.95 0.51 1newA26 THR 5 H 0.10 0.33 0.19 -0.55 8.28 8.35 1newA26 THR 5 HA 0.16 0.21 0.77 -0.75 4.39 4.78 1newA26 THR 5 HB 0.03 -0.03 -0.00 -0.04 4.32 4.27 1newA26 THR 5 HG23 0.06 -0.01 -0.10 -0.04 1.22 1.13 1newA26 TYR 6 H 0.18 0.82 0.23 -0.55 8.29 8.97 1newA26 TYR 6 HA 0.01 0.05 0.58 -0.75 4.56 4.45 1newA26 TYR 6 HB2 -0.06 0.00 0.01 -0.04 3.06 2.97 1newA26 TYR 6 HB3 -0.03 0.04 0.00 -0.04 2.98 2.94 1newA26 TYR 6 HD2 -0.02 -0.01 -0.12 -0.04 7.15 6.95 1newA26 TYR 6 HE2 -0.02 -0.01 0.00 -0.04 6.85 6.78 1newA26 GLU 7 H 0.04 0.13 0.08 -0.55 8.60 8.30 1newA26 GLU 7 HA 0.08 0.03 0.68 -0.75 4.29 4.33 1newA26 GLU 7 HB2 0.02 0.01 0.05 -0.04 2.09 2.13 1newA26 GLU 7 HB3 0.03 0.06 0.09 -0.04 1.99 2.13 1newA26 GLU 7 HG2 0.02 0.05 0.00 -0.04 2.34 2.37 1newA26 GLU 7 HG3 0.03 -0.01 -0.07 -0.04 2.34 2.25 1newA26 ASN 8 H 0.06 0.24 0.06 -0.55 8.53 8.34 1newA26 ASN 8 HA 0.04 0.15 0.56 -0.75 4.76 4.75 1newA26 ASN 8 HB2 0.07 0.04 -0.37 -0.04 2.88 2.58 1newA26 ASN 8 HB3 -0.03 -0.23 0.07 -0.04 2.79 2.55 1newA26 ASN 8 HD21 0.28 0.29 -0.04 -0.04 7.03 7.52 1newA26 ASN 8 HD22 0.19 -0.02 -0.16 -0.04 7.74 7.71 1newA26 LYS 9 H -0.03 0.05 0.11 -0.55 8.42 8.00 1newA26 LYS 9 HA -0.00 0.20 0.74 -0.75 4.32 4.50 1newA26 LYS 9 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.83 1newA26 LYS 9 HB3 -0.02 0.07 0.00 -0.04 1.79 1.80 1newA26 LYS 9 HG2 -0.01 0.06 -0.03 -0.04 1.46 1.44 1newA26 LYS 9 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.34 1newA26 LYS 9 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 1newA26 LYS 9 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.62 1newA26 LYS 9 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1newA26 LYS 9 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 1newA26 LYS 10 H -0.09 -0.05 0.03 -0.55 8.42 7.76 1newA26 LYS 10 HA -0.06 0.11 0.45 -0.75 4.32 4.07 1newA26 LYS 10 HB2 -0.36 -0.08 0.10 -0.04 1.87 1.50 1newA26 LYS 10 HB3 -0.24 0.07 -0.08 -0.04 1.79 1.50 1newA26 LYS 10 HG2 -0.09 -0.05 0.03 -0.04 1.46 1.30 1newA26 LYS 10 HG3 -0.16 0.01 0.02 -0.04 1.46 1.29 1newA26 LYS 10 HD2 -0.07 0.00 -0.02 -0.04 1.69 1.57 1newA26 LYS 10 HD3 -0.05 0.04 0.03 -0.04 1.68 1.66 1newA26 LYS 10 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.90 1newA26 LYS 10 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.90 1newA26 GLY 11 H -0.05 0.06 -0.23 -0.55 8.43 7.67 1newA26 GLY 11 HA2 0.05 0.15 0.12 -0.51 4.01 3.83 1newA26 GLY 11 HA3 0.11 0.09 -0.11 -0.51 4.01 3.59 1newA26 ASN 12 H 0.08 0.22 0.11 -0.55 8.53 8.39 1newA26 ASN 12 HA 0.12 0.05 0.58 -0.75 4.76 4.75 1newA26 ASN 12 HB2 0.06 0.03 0.09 -0.04 2.88 3.01 1newA26 ASN 12 HB3 0.07 0.05 -0.06 -0.04 2.79 2.81 1newA26 ASN 12 HD21 0.04 0.03 -0.00 -0.04 7.03 7.05 1newA26 ASN 12 HD22 0.03 0.03 0.03 -0.04 7.74 7.79 1newA26 VAL 13 H 0.11 0.73 0.32 -0.55 8.24 8.86 1newA26 VAL 13 HA 0.04 0.36 0.90 -0.75 4.13 4.68 1newA26 VAL 13 HB -0.03 0.16 0.02 -0.04 2.12 2.22 1newA26 VAL 13 HG13 -0.22 -0.00 -0.30 -0.04 0.97 0.41 1newA26 VAL 13 HG23 -0.03 -0.02 -0.02 -0.04 0.95 0.84 1newA26 THR 14 H 0.08 0.26 0.13 -0.55 8.28 8.20 1newA26 THR 14 HA 0.12 0.08 0.89 -0.75 4.39 4.72 1newA26 THR 14 HB 0.09 0.03 0.08 -0.04 4.32 4.48 1newA26 THR 14 HG23 0.07 0.01 0.11 -0.04 1.22 1.37 1newA26 PHE 15 H 0.17 0.77 0.31 -0.55 8.34 9.04 1newA26 PHE 15 HA 0.00 0.16 0.57 -0.75 4.62 4.60 1newA26 PHE 15 HB2 -0.02 0.09 -0.40 -0.04 3.15 2.78 1newA26 PHE 15 HB3 0.02 -0.10 -0.36 -0.04 3.06 2.58 1newA26 PHE 15 HD2 -0.14 0.01 -0.06 -0.04 7.28 7.05 1newA26 PHE 15 HE2 -0.32 0.01 -0.04 -0.04 7.38 7.00 1newA26 PHE 15 HZ -0.28 0.00 -0.01 -0.04 7.32 6.99 1newA26 ASP 16 H -1.50 0.36 0.17 -0.55 8.40 6.88 1newA26 ASP 16 HA -0.20 0.01 0.80 -0.75 4.63 4.49 1newA26 ASP 16 HB2 0.11 -0.04 -0.13 -0.04 2.71 2.60 1newA26 ASP 16 HB3 -0.01 -0.09 0.18 -0.04 2.70 2.73 1newA26 HIS 17 H -0.06 0.60 0.23 -0.55 8.41 8.64 1newA26 HIS 17 HA -0.17 0.19 0.87 -0.75 4.63 4.77 1newA26 HIS 17 HB2 -0.07 -0.01 -0.19 -0.04 3.26 2.96 1newA26 HIS 17 HB3 -0.03 0.12 0.19 -0.04 3.20 3.45 1newA26 HIS 17 HD2 0.04 -0.09 0.05 -0.04 6.97 6.91 1newA26 HIS 17 HE1 0.13 -0.00 -0.05 -0.04 7.75 7.78 1newA26 LYS 18 H 0.08 0.51 0.44 -0.55 8.42 8.90 1newA26 LYS 18 HA 0.05 0.13 0.50 -0.75 4.32 4.25 1newA26 LYS 18 HB2 0.02 -0.09 0.28 -0.04 1.87 2.04 1newA26 LYS 18 HB3 0.02 0.04 0.06 -0.04 1.79 1.86 1newA26 LYS 18 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 1newA26 LYS 18 HG3 0.01 0.07 0.09 -0.04 1.46 1.59 1newA26 LYS 18 HD2 -0.02 0.06 -0.01 -0.04 1.69 1.68 1newA26 LYS 18 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 1newA26 LYS 18 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1newA26 LYS 18 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.97 1newA26 ALA 19 H 0.02 0.20 0.05 -0.55 8.40 8.13 1newA26 ALA 19 HA 0.00 0.09 0.23 -0.75 4.34 3.92 1newA26 ALA 19 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1newA26 HIS 20 H 0.08 -0.02 -0.71 -0.55 8.41 7.22 1newA26 HIS 20 HA -0.03 0.13 0.63 -0.75 4.63 4.60 1newA26 HIS 20 HB2 -0.19 0.06 -0.18 -0.04 3.26 2.91 1newA26 HIS 20 HB3 -0.05 0.06 -0.08 -0.04 3.20 3.09 1newA26 HIS 20 HD2 0.07 0.05 -0.02 -0.04 6.97 7.02 1newA26 HIS 20 HE1 0.10 0.04 -0.05 -0.04 7.75 7.80 1newA26 ALA 21 H 0.09 0.55 -0.08 -0.55 8.40 8.42 1newA26 ALA 21 HA 0.07 -0.10 0.27 -0.75 4.34 3.83 1newA26 ALA 21 HB3 0.07 0.01 0.12 -0.04 1.41 1.57 1newA26 GLU 22 H 0.02 0.60 -0.29 -0.55 8.60 8.39 1newA26 GLU 22 HA 0.01 -0.03 0.35 -0.75 4.29 3.87 1newA26 GLU 22 HB2 -0.02 0.18 0.04 -0.04 2.09 2.25 1newA26 GLU 22 HB3 -0.01 -0.03 -0.04 -0.04 1.99 1.87 1newA26 GLU 22 HG2 0.01 0.13 -0.11 -0.04 2.34 2.33 1newA26 GLU 22 HG3 -0.01 -0.05 -0.02 -0.04 2.34 2.23 1newA26 LYS 23 H -0.01 0.46 -0.20 -0.55 8.42 8.12 1newA26 LYS 23 HA -0.01 0.11 0.77 -0.75 4.32 4.44 1newA26 LYS 23 HB2 -0.06 0.06 0.13 -0.04 1.87 1.95 1newA26 LYS 23 HB3 -0.03 -0.03 -0.01 -0.04 1.79 1.67 1newA26 LYS 23 HG2 -0.04 -0.04 -0.09 -0.04 1.46 1.24 1newA26 LYS 23 HG3 -0.07 -0.02 0.02 -0.04 1.46 1.35 1newA26 LYS 23 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 1newA26 LYS 23 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.59 1newA26 LYS 23 HE2 -0.02 0.06 0.00 -0.04 2.99 2.99 1newA26 LYS 23 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.91 1newA26 LEU 24 H 0.02 0.44 -0.01 -0.55 8.37 8.27 1newA26 LEU 24 HA 0.03 0.06 0.46 -0.75 4.35 4.15 1newA26 LEU 24 HB2 0.08 -0.10 -0.22 -0.04 1.64 1.35 1newA26 LEU 24 HB3 0.07 0.10 -0.11 -0.04 1.64 1.65 1newA26 LEU 24 HG 0.07 0.01 -0.06 -0.04 1.64 1.62 1newA26 LEU 24 HD13 0.04 -0.08 -0.06 -0.04 0.93 0.80 1newA26 LEU 24 HD23 0.18 -0.01 -0.11 -0.04 0.89 0.90 1newA26 GLY 25 H 0.04 0.44 0.10 -0.55 8.43 8.47 1newA26 GLY 25 HA2 0.04 0.02 0.39 -0.51 4.01 3.95 1newA26 GLY 25 HA3 0.04 0.15 0.70 -0.51 4.01 4.39 1newA26 CYS 26 H 0.06 0.19 0.12 -0.55 8.50 8.32 1newA26 CYS 26 HA 0.17 0.09 0.39 -0.75 4.58 4.48 1newA26 CYS 26 HB2 0.05 0.01 0.05 -0.04 2.97 3.04 1newA26 CYS 26 HB3 0.09 0.03 0.03 -0.04 2.97 3.09 1newA26 ASP 27 H 0.06 0.05 -0.26 -0.55 8.40 7.71 1newA26 ASP 27 HA 0.07 0.18 0.27 -0.75 4.63 4.40 1newA26 ASP 27 HB2 0.04 0.06 0.02 -0.04 2.71 2.78 1newA26 ASP 27 HB3 0.04 -0.06 0.05 -0.04 2.70 2.68 1newA26 ALA 28 H 0.07 0.35 -0.73 -0.55 8.40 7.54 1newA26 ALA 28 HA 0.04 0.04 0.48 -0.75 4.34 4.15 1newA26 ALA 28 HB3 0.05 0.03 -0.03 -0.04 1.41 1.43 1newA26 CYS 29 H 0.06 0.34 -0.10 -0.55 8.50 8.26 1newA26 CYS 29 HA -0.04 0.15 0.79 -0.75 4.58 4.72 1newA26 CYS 29 HB2 -0.08 -0.01 0.10 -0.04 2.97 2.94 1newA26 CYS 29 HB3 -0.22 -0.07 -0.01 -0.04 2.97 2.63 1newA26 HIS 30 H 0.15 0.54 0.20 -0.55 8.41 8.76 1newA26 HIS 30 HA 0.03 0.13 0.71 -0.75 4.63 4.75 1newA26 HIS 30 HB2 0.04 -0.01 -0.16 -0.04 3.26 3.09 1newA26 HIS 30 HB3 0.04 -0.07 -0.07 -0.04 3.20 3.05 1newA26 HIS 30 HD2 0.09 0.00 0.03 -0.04 6.97 7.05 1newA26 HIS 30 HE1 0.11 -0.04 -0.30 -0.04 7.75 7.48 1newA26 GLU 31 H 0.14 0.32 0.13 -0.55 8.60 8.64 1newA26 GLU 31 HA 0.06 0.09 0.34 -0.75 4.29 4.02 1newA26 GLU 31 HB2 0.05 0.19 -0.14 -0.04 2.09 2.14 1newA26 GLU 31 HB3 0.04 -0.02 -0.03 -0.04 1.99 1.93 1newA26 GLU 31 HG2 0.03 -0.07 0.02 -0.04 2.34 2.27 1newA26 GLU 31 HG3 0.03 0.04 0.10 -0.04 2.34 2.47 1newA26 GLY 32 H 0.03 0.18 0.04 -0.55 8.43 8.13 1newA26 GLY 32 HA2 0.01 0.03 0.38 -0.51 4.01 3.92 1newA26 GLY 32 HA3 0.02 0.09 0.25 -0.51 4.01 3.86 1newA26 THR 33 H 0.02 0.70 0.32 -0.55 8.28 8.77 1newA26 THR 33 HA -0.03 0.13 0.50 -0.75 4.39 4.25 1newA26 THR 33 HB 0.00 -0.04 0.10 -0.04 4.32 4.34 1newA26 THR 33 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 1newA26 PRO 34 HA -0.24 0.09 0.39 -0.51 4.44 4.17 1newA26 PRO 34 HB2 -0.92 0.06 0.10 -0.04 2.28 1.48 1newA26 PRO 34 HB3 -0.53 -0.03 -0.01 -0.04 2.02 1.40 1newA26 PRO 34 HG2 -0.19 0.08 0.06 -0.04 2.03 1.94 1newA26 PRO 34 HG3 -0.16 0.01 0.01 -0.04 2.03 1.84 1newA26 PRO 34 HD2 -0.08 0.13 0.05 -0.04 3.68 3.74 1newA26 PRO 34 HD3 -0.08 0.09 -0.05 -0.04 3.65 3.58 1newA26 ALA 35 H 0.00 0.60 0.24 -0.55 8.40 8.69 1newA26 ALA 35 HA -0.01 0.06 0.31 -0.75 4.34 3.94 1newA26 ALA 35 HB3 0.02 -0.00 0.06 -0.04 1.41 1.45 1newA26 LYS 36 H 0.13 0.31 0.13 -0.55 8.42 8.42 1newA26 LYS 36 HA 0.19 0.08 0.31 -0.75 4.32 4.14 1newA26 LYS 36 HB2 0.09 -0.02 0.17 -0.04 1.87 2.07 1newA26 LYS 36 HB3 0.08 0.24 0.08 -0.04 1.79 2.15 1newA26 LYS 36 HG2 0.05 0.02 -0.15 -0.04 1.46 1.33 1newA26 LYS 36 HG3 0.06 -0.09 -0.21 -0.04 1.46 1.18 1newA26 LYS 36 HD2 0.04 -0.05 -0.19 -0.04 1.69 1.44 1newA26 LYS 36 HD3 0.05 0.01 -0.41 -0.04 1.68 1.30 1newA26 LYS 36 HE2 0.05 0.01 0.02 -0.04 2.99 3.02 1newA26 LYS 36 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.89 1newA26 ILE 37 H 0.09 0.28 0.19 -0.55 8.25 8.26 1newA26 ILE 37 HA 0.03 0.16 0.54 -0.75 4.18 4.15 1newA26 ILE 37 HB -0.04 -0.02 -0.04 -0.04 1.89 1.75 1newA26 ILE 37 HG12 -0.04 0.16 -0.05 -0.04 1.49 1.52 1newA26 ILE 37 HG13 -0.01 -0.10 -0.48 -0.04 1.21 0.58 1newA26 ILE 37 HG23 -0.08 0.02 -0.09 -0.04 0.93 0.74 1newA26 ILE 37 HD13 -0.49 0.03 -0.15 -0.04 0.88 0.23 1newA26 ALA 38 H -0.03 0.22 0.03 -0.55 8.40 8.08 1newA26 ALA 38 HA -0.03 0.18 0.75 -0.75 4.34 4.49 1newA26 ALA 38 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1newA26 ILE 39 H -0.10 0.31 -0.11 -0.55 8.25 7.80 1newA26 ILE 39 HA -0.17 0.03 0.82 -0.75 4.18 4.12 1newA26 ILE 39 HB -0.32 0.04 0.10 -0.04 1.89 1.67 1newA26 ILE 39 HG12 -0.16 -0.07 -0.21 -0.04 1.49 1.01 1newA26 ILE 39 HG13 -0.35 0.08 -0.07 -0.04 1.21 0.82 1newA26 ILE 39 HG23 -0.48 0.00 -0.10 -0.04 0.93 0.31 1newA26 ILE 39 HD13 -0.18 0.04 -0.14 -0.04 0.88 0.56 1newA26 ASP 40 H -0.14 0.06 0.23 -0.55 8.40 7.99 1newA26 ASP 40 HA -0.13 0.23 0.61 -0.75 4.63 4.58 1newA26 ASP 40 HB2 -0.07 0.03 0.03 -0.04 2.71 2.66 1newA26 ASP 40 HB3 -0.07 0.16 -0.26 -0.04 2.70 2.50 1newA26 LYS 41 H -0.11 0.26 0.09 -0.55 8.42 8.10 1newA26 LYS 41 HA -0.33 0.09 0.47 -0.75 4.32 3.80 1newA26 LYS 41 HB2 -0.14 0.02 0.13 -0.04 1.87 1.84 1newA26 LYS 41 HB3 -0.10 0.04 0.23 -0.04 1.79 1.91 1newA26 LYS 41 HG2 -0.15 0.04 -0.03 -0.04 1.46 1.29 1newA26 LYS 41 HG3 -0.26 0.01 0.02 -0.04 1.46 1.19 1newA26 LYS 41 HD2 -0.08 -0.01 0.04 -0.04 1.69 1.59 1newA26 LYS 41 HD3 -0.07 0.01 0.06 -0.04 1.68 1.65 1newA26 LYS 41 HE2 -0.06 -0.00 0.00 -0.04 2.99 2.90 1newA26 LYS 41 HE3 -0.04 0.01 0.02 -0.04 2.99 2.94 1newA26 LYS 42 H -0.14 0.44 0.05 -0.55 8.42 8.22 1newA26 LYS 42 HA -0.03 0.10 0.23 -0.75 4.32 3.87 1newA26 LYS 42 HB2 -0.04 0.24 0.39 -0.04 1.87 2.42 1newA26 LYS 42 HB3 -0.04 -0.11 -0.05 -0.04 1.79 1.55 1newA26 LYS 42 HG2 -0.01 -0.01 -0.22 -0.04 1.46 1.18 1newA26 LYS 42 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 1newA26 LYS 42 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.54 1newA26 LYS 42 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.61 1newA26 LYS 42 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1newA26 LYS 42 HE3 -0.02 0.03 0.02 -0.04 2.99 2.97 1newA26 SER 43 H -0.06 0.13 -0.03 -0.55 8.46 7.95 1newA26 SER 43 HA -0.03 0.12 0.46 -0.75 4.49 4.28 1newA26 SER 43 HB2 -0.07 -0.10 0.21 -0.04 3.95 3.94 1newA26 SER 43 HB3 -0.05 0.13 0.17 -0.04 3.93 4.13 1newA26 ALA 44 H -0.10 0.31 0.19 -0.55 8.40 8.25 1newA26 ALA 44 HA -0.11 0.06 0.34 -0.75 4.34 3.87 1newA26 ALA 44 HB3 -0.15 -0.02 0.03 -0.04 1.41 1.24 1newA26 HIS 45 H 0.05 0.02 -0.59 -0.55 8.41 7.34 1newA26 HIS 45 HA -0.05 0.02 0.44 -0.75 4.63 4.28 1newA26 HIS 45 HB2 -0.03 -0.02 0.03 -0.04 3.26 3.20 1newA26 HIS 45 HB3 -0.02 0.06 0.13 -0.04 3.20 3.33 1newA26 HIS 45 HD2 -0.04 -0.02 -0.27 -0.04 6.97 6.60 1newA26 HIS 45 HE1 0.01 0.00 -0.02 -0.04 7.75 7.70 1newA26 LYS 46 H 0.01 0.38 -0.51 -0.55 8.42 7.75 1newA26 LYS 46 HA 0.00 0.20 0.80 -0.75 4.32 4.57 1newA26 LYS 46 HB2 0.00 0.08 0.10 -0.04 1.87 2.01 1newA26 LYS 46 HB3 -0.01 -0.06 0.25 -0.04 1.79 1.93 1newA26 LYS 46 HG2 -0.01 0.03 0.11 -0.04 1.46 1.55 1newA26 LYS 46 HG3 -0.00 0.05 0.08 -0.04 1.46 1.54 1newA26 LYS 46 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.68 1newA26 LYS 46 HD3 -0.01 -0.06 0.09 -0.04 1.68 1.66 1newA26 LYS 46 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 1newA26 LYS 46 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 1newA26 ASP 47 H -0.02 0.09 0.10 -0.55 8.40 8.02 1newA26 ASP 47 HA -0.02 0.10 0.20 -0.75 4.63 4.16 1newA26 ASP 47 HB2 -0.01 -0.00 0.10 -0.04 2.71 2.76 1newA26 ASP 47 HB3 -0.02 -0.05 0.12 -0.04 2.70 2.70 1newA26 ALA 48 H -0.04 0.00 -0.15 -0.55 8.40 7.67 1newA26 ALA 48 HA -0.06 0.04 0.26 -0.75 4.34 3.82 1newA26 ALA 48 HB3 -0.08 -0.03 -0.06 -0.04 1.41 1.20 1newA26 CYS 49 H -0.08 0.43 -0.07 -0.55 8.50 8.23 1newA26 CYS 49 HA -0.20 0.18 0.95 -0.75 4.58 4.76 1newA26 CYS 49 HB2 -0.12 -0.03 0.10 -0.04 2.97 2.89 1newA26 CYS 49 HB3 -0.26 -0.03 0.04 -0.04 2.97 2.68 1newA26 LYS 50 H -0.09 0.17 0.12 -0.55 8.42 8.07 1newA26 LYS 50 HA -0.10 -0.01 0.37 -0.75 4.32 3.83 1newA26 LYS 50 HB2 -0.09 0.17 0.15 -0.04 1.87 2.06 1newA26 LYS 50 HB3 -0.08 -0.03 0.14 -0.04 1.79 1.78 1newA26 LYS 50 HG2 -0.13 -0.02 -0.03 -0.04 1.46 1.23 1newA26 LYS 50 HG3 -0.23 -0.07 0.05 -0.04 1.46 1.18 1newA26 LYS 50 HD2 -0.32 -0.09 0.02 -0.04 1.69 1.27 1newA26 LYS 50 HD3 -0.22 0.09 0.07 -0.04 1.68 1.58 1newA26 LYS 50 HE2 -0.07 0.07 -0.02 -0.04 2.99 2.94 1newA26 LYS 50 HE3 -0.07 -0.12 -0.02 -0.04 2.99 2.74 1newA26 THR 51 H -0.06 0.73 -0.16 -0.55 8.28 8.24 1newA26 THR 51 HA -0.00 -0.00 0.21 -0.75 4.39 3.84 1newA26 THR 51 HB -0.01 0.12 0.10 -0.04 4.32 4.49 1newA26 THR 51 HG23 0.00 -0.03 -0.06 -0.04 1.22 1.10 1newA26 CYS 52 H 0.01 0.32 0.11 -0.55 8.50 8.39 1newA26 CYS 52 HA 0.06 -0.01 0.57 -0.75 4.58 4.44 1newA26 CYS 52 HB2 0.04 0.01 0.13 -0.04 2.97 3.11 1newA26 CYS 52 HB3 0.06 0.12 0.20 -0.04 2.97 3.30 1newA26 HIS 53 H 0.11 0.15 0.05 -0.55 8.41 8.18 1newA26 HIS 53 HA 0.01 -0.02 0.29 -0.75 4.63 4.16 1newA26 HIS 53 HB2 0.01 0.12 -0.33 -0.04 3.26 3.02 1newA26 HIS 53 HB3 0.00 -0.12 -0.17 -0.04 3.20 2.88 1newA26 HIS 53 HD2 0.07 -0.01 -0.09 -0.04 6.97 6.90 1newA26 HIS 53 HE1 0.07 0.01 -0.06 -0.04 7.75 7.74 1newA26 LYS 54 H 0.09 0.37 0.04 -0.55 8.42 8.37 1newA26 LYS 54 HA 0.02 0.12 0.53 -0.75 4.32 4.24 1newA26 LYS 54 HB2 0.01 0.03 0.15 -0.04 1.87 2.03 1newA26 LYS 54 HB3 0.03 -0.06 0.11 -0.04 1.79 1.83 1newA26 LYS 54 HG2 0.03 0.05 0.11 -0.04 1.46 1.61 1newA26 LYS 54 HG3 0.03 -0.00 0.18 -0.04 1.46 1.63 1newA26 LYS 54 HD2 0.01 -0.03 0.06 -0.04 1.69 1.69 1newA26 LYS 54 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 1newA26 LYS 54 HE2 0.01 -0.03 0.04 -0.04 2.99 2.96 1newA26 LYS 54 HE3 0.01 0.01 0.05 -0.04 2.99 3.02 1newA26 SER 55 H -0.01 0.57 0.15 -0.55 8.46 8.62 1newA26 SER 55 HA -0.00 0.15 0.74 -0.75 4.49 4.63 1newA26 SER 55 HB2 0.01 0.01 -0.19 -0.04 3.95 3.74 1newA26 SER 55 HB3 -0.01 -0.06 0.06 -0.04 3.93 3.87 1newA26 ASN 56 H -0.04 0.08 0.16 -0.55 8.53 8.19 1newA26 ASN 56 HA -0.02 0.12 0.60 -0.75 4.76 4.71 1newA26 ASN 56 HB2 -0.05 -0.07 0.23 -0.04 2.88 2.94 1newA26 ASN 56 HB3 -0.04 0.01 0.05 -0.04 2.79 2.78 1newA26 ASN 56 HD21 -0.05 -0.01 0.04 -0.04 7.03 6.98 1newA26 ASN 56 HD22 -0.03 0.03 0.02 -0.04 7.74 7.71 1newA26 ASN 57 H -0.06 0.03 0.15 -0.55 8.53 8.10 1newA26 ASN 57 HA -0.03 0.16 0.61 -0.75 4.76 4.75 1newA26 ASN 57 HB2 -0.08 0.03 0.03 -0.04 2.88 2.81 1newA26 ASN 57 HB3 -0.04 -0.04 0.07 -0.04 2.79 2.74 1newA26 ASN 57 HD21 -0.08 0.04 0.01 -0.04 7.03 6.95 1newA26 ASN 57 HD22 -0.06 0.00 0.00 -0.04 7.74 7.64 1newA26 GLY 58 H -0.02 0.13 0.02 -0.55 8.43 8.01 1newA26 GLY 58 HA2 -0.01 0.17 0.69 -0.51 4.01 4.35 1newA26 GLY 58 HA3 -0.01 0.05 0.31 -0.51 4.01 3.85 1newA26 PRO 59 HA 0.02 0.12 0.44 -0.51 4.44 4.51 1newA26 PRO 59 HB2 0.12 0.01 -0.10 -0.04 2.28 2.28 1newA26 PRO 59 HB3 -0.04 0.09 0.00 -0.04 2.02 2.03 1newA26 PRO 59 HG2 0.10 0.01 -0.24 -0.04 2.03 1.85 1newA26 PRO 59 HG3 -0.38 0.08 -0.07 -0.04 2.03 1.61 1newA26 PRO 59 HD2 -0.02 0.28 -0.23 -0.04 3.68 3.67 1newA26 PRO 59 HD3 -0.08 -0.01 -0.40 -0.04 3.65 3.11 1newA26 THR 60 H 0.03 0.13 -0.64 -0.55 8.28 7.25 1newA26 THR 60 HA 0.03 0.07 0.47 -0.75 4.39 4.20 1newA26 THR 60 HB 0.02 0.03 0.08 -0.04 4.32 4.40 1newA26 THR 60 HG23 -0.00 0.02 0.02 -0.04 1.22 1.22 1newA26 LYS 61 H 0.03 0.55 -0.29 -0.55 8.42 8.16 1newA26 LYS 61 HA 0.01 0.16 0.55 -0.75 4.32 4.28 1newA26 LYS 61 HB2 0.01 -0.02 0.14 -0.04 1.87 1.97 1newA26 LYS 61 HB3 0.01 0.14 -0.21 -0.04 1.79 1.70 1newA26 LYS 61 HG2 0.02 -0.02 -0.36 -0.04 1.46 1.06 1newA26 LYS 61 HG3 0.02 -0.20 -0.22 -0.04 1.46 1.02 1newA26 LYS 61 HD2 0.01 0.06 -0.05 -0.04 1.69 1.67 1newA26 LYS 61 HD3 0.01 0.01 -0.08 -0.04 1.68 1.58 1newA26 LYS 61 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.87 1newA26 LYS 61 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1newA26 CYS 62 H 0.02 0.18 0.07 -0.55 8.50 8.22 1newA26 CYS 62 HA 0.09 0.03 0.43 -0.75 4.58 4.37 1newA26 CYS 62 HB2 0.04 0.13 0.21 -0.04 2.97 3.32 1newA26 CYS 62 HB3 0.08 -0.00 0.07 -0.04 2.97 3.08 1newA26 GLY 63 H 0.05 0.66 0.29 -0.55 8.43 8.88 1newA26 GLY 63 HA2 0.07 0.31 0.41 -0.51 4.01 4.29 1newA26 GLY 63 HA3 0.04 0.06 0.27 -0.51 4.01 3.88 1newA26 GLY 64 H 0.04 -0.06 -0.78 -0.55 8.43 7.09 1newA26 GLY 64 HA2 0.03 0.02 0.30 -0.51 4.01 3.86 1newA26 GLY 64 HA3 0.05 0.04 0.31 -0.51 4.01 3.89 1newA26 CYS 65 H 0.02 0.34 -0.24 -0.55 8.50 8.07 1newA26 CYS 65 HA 0.02 0.15 0.81 -0.75 4.58 4.81 1newA26 CYS 65 HB2 -0.24 -0.04 0.12 -0.04 2.97 2.77 1newA26 CYS 65 HB3 -0.32 -0.03 -0.04 -0.04 2.97 2.54 1newA26 HIS 66 H -0.03 0.29 0.07 -0.55 8.41 8.19 1newA26 HIS 66 HA 0.04 0.20 0.04 -0.75 4.63 4.16 1newA26 HIS 66 HB2 0.03 -0.02 -0.12 -0.04 3.26 3.11 1newA26 HIS 66 HB3 0.03 -0.07 -0.28 -0.04 3.20 2.84 1newA26 HIS 66 HD2 0.04 -0.01 0.02 -0.04 6.97 6.98 1newA26 HIS 66 HE1 0.00 -0.04 -0.08 -0.04 7.75 7.59 1newA26 ILE 67 H 0.10 0.66 0.05 -0.55 8.25 8.51 1newA26 ILE 67 HA 0.06 0.15 0.43 -0.75 4.18 4.07 1newA26 ILE 67 HB 0.06 -0.15 0.25 -0.04 1.89 2.01 1newA26 ILE 67 HG12 0.04 0.01 0.02 -0.04 1.49 1.52 1newA26 ILE 67 HG13 0.06 0.26 0.14 -0.04 1.21 1.63 1newA26 ILE 67 HG23 0.04 -0.02 -0.01 -0.04 0.93 0.89 1newA26 ILE 67 HD13 0.05 -0.06 0.02 -0.04 0.88 0.84 1newA26 LYS 68 H 0.06 0.68 0.25 -0.55 8.42 8.86 1newA26 LYS 68 HA 0.03 0.04 0.12 -0.75 4.32 3.76 1newA26 LYS 68 HB2 0.03 0.27 0.16 -0.04 1.87 2.29 1newA26 LYS 68 HB3 0.04 -0.07 -0.14 -0.04 1.79 1.58 1newA26 LYS 68 HG2 0.01 -0.08 0.05 -0.04 1.46 1.40 1newA26 LYS 68 HG3 0.02 -0.06 0.10 -0.04 1.46 1.47 1newA26 LYS 68 HD2 0.01 0.02 0.13 -0.04 1.69 1.81 1newA26 LYS 68 HD3 0.00 0.13 0.14 -0.04 1.68 1.91 1newA26 LYS 68 HE2 0.00 -0.06 0.04 -0.04 2.99 2.94 1newA26 LYS 68 HE3 0.01 -0.04 0.05 -0.04 2.99 2.96