============================================================================= 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 -3.543 -9.446 2.724 -99.200 -91.000 PHE 15 1.000 -2.634 -5.265 0.939 -99.200 -91.000 HIS 17 0.900 1.228 -6.808 -6.483 -99.200 -91.000 HIS 20 0.900 -0.433 1.007 -4.859 -99.200 -91.000 HIS 30 0.900 7.443 -6.408 -3.922 -99.200 -91.000 HIS 45 0.900 -2.120 2.182 10.239 -99.200 -91.000 HIS 53 0.900 -1.699 6.180 -0.717 -99.200 -91.000 HIS 66 0.900 -7.676 0.302 6.836 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1newA10 ALA 1 HA -0.27 -0.02 0.08 -0.75 4.34 3.39 1newA10 ALA 1 HB3 0.06 -0.00 0.06 -0.04 1.41 1.48 1newA10 ASP 2 H 0.15 0.09 0.06 -0.55 8.40 8.15 1newA10 ASP 2 HA 0.11 0.02 0.64 -0.75 4.63 4.64 1newA10 ASP 2 HB2 0.04 -0.03 0.08 -0.04 2.71 2.76 1newA10 ASP 2 HB3 0.03 0.22 -0.05 -0.04 2.70 2.86 1newA10 VAL 3 H 0.10 0.31 0.26 -0.55 8.24 8.36 1newA10 VAL 3 HA 0.09 0.08 0.73 -0.75 4.13 4.28 1newA10 VAL 3 HB 0.04 -0.01 0.01 -0.04 2.12 2.12 1newA10 VAL 3 HG13 0.03 0.01 -0.02 -0.04 0.97 0.94 1newA10 VAL 3 HG23 0.01 0.04 0.05 -0.04 0.95 1.01 1newA10 VAL 4 H 0.05 0.83 0.41 -0.55 8.24 8.98 1newA10 VAL 4 HA 0.01 0.16 0.58 -0.75 4.13 4.12 1newA10 VAL 4 HB 0.09 -0.03 -0.01 -0.04 2.12 2.14 1newA10 VAL 4 HG13 -0.16 0.01 -0.01 -0.04 0.97 0.77 1newA10 VAL 4 HG23 0.18 -0.01 -0.15 -0.04 0.95 0.94 1newA10 THR 5 H -0.10 0.30 0.11 -0.55 8.28 8.04 1newA10 THR 5 HA -0.32 0.00 0.58 -0.75 4.39 3.90 1newA10 THR 5 HB -0.04 -0.04 -0.01 -0.04 4.32 4.19 1newA10 THR 5 HG23 -0.03 0.07 -0.07 -0.04 1.22 1.14 1newA10 TYR 6 H -0.27 0.18 0.08 -0.55 8.29 7.73 1newA10 TYR 6 HA -0.14 0.16 0.81 -0.75 4.56 4.64 1newA10 TYR 6 HB2 -0.36 -0.06 0.02 -0.04 3.06 2.62 1newA10 TYR 6 HB3 -0.08 0.12 0.04 -0.04 2.98 3.02 1newA10 TYR 6 HD2 -0.04 0.09 -0.21 -0.04 7.15 6.95 1newA10 TYR 6 HE2 0.09 0.04 -0.01 -0.04 6.85 6.94 1newA10 GLU 7 H -0.01 0.16 0.18 -0.55 8.60 8.38 1newA10 GLU 7 HA 0.03 0.11 0.83 -0.75 4.29 4.50 1newA10 GLU 7 HB2 -0.02 0.01 0.06 -0.04 2.09 2.10 1newA10 GLU 7 HB3 0.00 0.07 0.09 -0.04 1.99 2.12 1newA10 GLU 7 HG2 0.00 0.03 -0.15 -0.04 2.34 2.18 1newA10 GLU 7 HG3 -0.02 0.00 0.00 -0.04 2.34 2.28 1newA10 ASN 8 H 0.04 0.25 0.11 -0.55 8.53 8.39 1newA10 ASN 8 HA 0.03 0.17 0.65 -0.75 4.76 4.85 1newA10 ASN 8 HB2 0.08 0.03 -0.50 -0.04 2.88 2.45 1newA10 ASN 8 HB3 0.01 -0.23 0.03 -0.04 2.79 2.56 1newA10 ASN 8 HD21 0.31 0.41 -0.03 -0.04 7.03 7.68 1newA10 ASN 8 HD22 0.29 -0.06 -0.15 -0.04 7.74 7.78 1newA10 LYS 9 H -0.01 0.03 0.13 -0.55 8.42 8.01 1newA10 LYS 9 HA -0.00 0.22 0.78 -0.75 4.32 4.57 1newA10 LYS 9 HB2 -0.02 -0.06 0.13 -0.04 1.87 1.88 1newA10 LYS 9 HB3 -0.01 0.07 -0.02 -0.04 1.79 1.79 1newA10 LYS 9 HG2 -0.01 0.06 0.04 -0.04 1.46 1.52 1newA10 LYS 9 HG3 -0.01 -0.04 -0.08 -0.04 1.46 1.30 1newA10 LYS 9 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 1newA10 LYS 9 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1newA10 LYS 9 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1newA10 LYS 9 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 1newA10 LYS 10 H -0.05 -0.05 0.06 -0.55 8.42 7.82 1newA10 LYS 10 HA -0.04 0.14 0.44 -0.75 4.32 4.10 1newA10 LYS 10 HB2 -0.15 -0.07 0.13 -0.04 1.87 1.75 1newA10 LYS 10 HB3 -0.29 0.03 -0.01 -0.04 1.79 1.49 1newA10 LYS 10 HG2 -0.12 -0.01 -0.01 -0.04 1.46 1.29 1newA10 LYS 10 HG3 -0.07 0.05 -0.01 -0.04 1.46 1.39 1newA10 LYS 10 HD2 -0.04 0.06 -0.01 -0.04 1.69 1.67 1newA10 LYS 10 HD3 -0.05 -0.06 0.01 -0.04 1.68 1.54 1newA10 LYS 10 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1newA10 LYS 10 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.91 1newA10 GLY 11 H -0.03 0.03 -0.24 -0.55 8.43 7.65 1newA10 GLY 11 HA2 0.05 0.20 0.21 -0.51 4.01 3.95 1newA10 GLY 11 HA3 0.09 -0.02 0.01 -0.51 4.01 3.58 1newA10 ASN 12 H 0.06 0.24 0.08 -0.55 8.53 8.36 1newA10 ASN 12 HA 0.09 -0.04 0.56 -0.75 4.76 4.62 1newA10 ASN 12 HB2 0.03 0.03 0.17 -0.04 2.88 3.07 1newA10 ASN 12 HB3 0.03 0.15 0.13 -0.04 2.79 3.06 1newA10 ASN 12 HD21 0.01 0.05 0.02 -0.04 7.03 7.07 1newA10 ASN 12 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 1newA10 VAL 13 H 0.05 0.37 0.26 -0.55 8.24 8.37 1newA10 VAL 13 HA -0.01 0.28 0.53 -0.75 4.13 4.19 1newA10 VAL 13 HB 0.07 0.01 -0.03 -0.04 2.12 2.12 1newA10 VAL 13 HG13 -0.08 0.03 -0.09 -0.04 0.97 0.78 1newA10 VAL 13 HG23 0.02 0.01 -0.06 -0.04 0.95 0.87 1newA10 THR 14 H 0.04 0.27 0.16 -0.55 8.28 8.20 1newA10 THR 14 HA -0.07 0.09 0.58 -0.75 4.39 4.23 1newA10 THR 14 HB 0.01 0.01 0.10 -0.04 4.32 4.40 1newA10 THR 14 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.14 1newA10 PHE 15 H 0.00 0.79 0.26 -0.55 8.34 8.84 1newA10 PHE 15 HA -0.02 0.14 0.78 -0.75 4.62 4.76 1newA10 PHE 15 HB2 -0.15 -0.09 0.04 -0.04 3.15 2.91 1newA10 PHE 15 HB3 -0.18 0.06 -0.11 -0.04 3.06 2.79 1newA10 PHE 15 HD2 -0.25 0.04 -0.31 -0.04 7.28 6.72 1newA10 PHE 15 HE2 -0.53 0.02 -0.10 -0.04 7.38 6.72 1newA10 PHE 15 HZ -0.23 0.01 -0.10 -0.04 7.32 6.95 1newA10 ASP 16 H 0.20 0.25 0.11 -0.55 8.40 8.41 1newA10 ASP 16 HA 0.03 0.12 0.81 -0.75 4.63 4.84 1newA10 ASP 16 HB2 -0.47 0.01 -0.01 -0.04 2.71 2.20 1newA10 ASP 16 HB3 -0.11 -0.08 0.07 -0.04 2.70 2.54 1newA10 HIS 17 H 0.14 0.55 0.16 -0.55 8.41 8.71 1newA10 HIS 17 HA 0.12 0.21 0.81 -0.75 4.63 5.02 1newA10 HIS 17 HB2 0.08 -0.15 -0.37 -0.04 3.26 2.77 1newA10 HIS 17 HB3 0.06 0.16 -0.33 -0.04 3.20 3.04 1newA10 HIS 17 HD2 0.10 -0.03 -0.03 -0.04 6.97 6.97 1newA10 HIS 17 HE1 0.12 0.02 -0.12 -0.04 7.75 7.72 1newA10 LYS 18 H 0.14 0.61 0.36 -0.55 8.42 8.98 1newA10 LYS 18 HA 0.08 0.14 0.48 -0.75 4.32 4.26 1newA10 LYS 18 HB2 0.06 0.04 0.30 -0.04 1.87 2.23 1newA10 LYS 18 HB3 0.03 0.01 0.11 -0.04 1.79 1.91 1newA10 LYS 18 HG2 0.03 0.02 0.05 -0.04 1.46 1.52 1newA10 LYS 18 HG3 0.03 0.01 0.05 -0.04 1.46 1.51 1newA10 LYS 18 HD2 0.05 -0.01 0.05 -0.04 1.69 1.73 1newA10 LYS 18 HD3 0.04 -0.02 0.16 -0.04 1.68 1.81 1newA10 LYS 18 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1newA10 LYS 18 HE3 0.01 0.10 0.04 -0.04 2.99 3.10 1newA10 ALA 19 H 0.02 0.15 0.06 -0.55 8.40 8.08 1newA10 ALA 19 HA -0.01 0.10 0.15 -0.75 4.34 3.83 1newA10 ALA 19 HB3 -0.08 0.02 0.06 -0.04 1.41 1.37 1newA10 HIS 20 H 0.06 -0.05 -0.80 -0.55 8.41 7.08 1newA10 HIS 20 HA 0.01 0.12 0.61 -0.75 4.63 4.61 1newA10 HIS 20 HB2 0.01 0.11 -0.06 -0.04 3.26 3.28 1newA10 HIS 20 HB3 0.01 0.01 -0.04 -0.04 3.20 3.13 1newA10 HIS 20 HD2 0.03 0.02 -0.01 -0.04 6.97 6.96 1newA10 HIS 20 HE1 -0.00 -0.04 0.09 -0.04 7.75 7.74 1newA10 ALA 21 H 0.16 0.56 -0.07 -0.55 8.40 8.50 1newA10 ALA 21 HA 0.09 -0.24 0.23 -0.75 4.34 3.67 1newA10 ALA 21 HB3 0.10 -0.00 0.06 -0.04 1.41 1.53 1newA10 GLU 22 H 0.06 0.66 -0.25 -0.55 8.60 8.53 1newA10 GLU 22 HA 0.03 -0.02 0.32 -0.75 4.29 3.86 1newA10 GLU 22 HB2 0.02 0.13 -0.04 -0.04 2.09 2.15 1newA10 GLU 22 HB3 0.01 -0.02 -0.10 -0.04 1.99 1.85 1newA10 GLU 22 HG2 0.03 0.06 -0.09 -0.04 2.34 2.30 1newA10 GLU 22 HG3 0.01 -0.08 -0.15 -0.04 2.34 2.08 1newA10 LYS 23 H 0.04 0.40 -0.24 -0.55 8.42 8.06 1newA10 LYS 23 HA 0.02 0.09 0.76 -0.75 4.32 4.44 1newA10 LYS 23 HB2 0.04 0.06 0.10 -0.04 1.87 2.03 1newA10 LYS 23 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 1newA10 LYS 23 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 1newA10 LYS 23 HG3 0.01 -0.05 0.02 -0.04 1.46 1.40 1newA10 LYS 23 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.58 1newA10 LYS 23 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1newA10 LYS 23 HE2 0.01 0.07 -0.63 -0.04 2.99 2.40 1newA10 LYS 23 HE3 0.00 -0.06 -0.13 -0.04 2.99 2.77 1newA10 LEU 24 H 0.06 0.44 -0.04 -0.55 8.37 8.28 1newA10 LEU 24 HA 0.03 0.08 0.59 -0.75 4.35 4.30 1newA10 LEU 24 HB2 0.06 -0.01 -0.18 -0.04 1.64 1.46 1newA10 LEU 24 HB3 0.02 0.05 0.06 -0.04 1.64 1.72 1newA10 LEU 24 HG 0.04 0.00 -0.12 -0.04 1.64 1.52 1newA10 LEU 24 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.90 1newA10 LEU 24 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.77 1newA10 GLY 25 H 0.05 0.11 0.09 -0.55 8.43 8.13 1newA10 GLY 25 HA2 0.04 0.07 0.38 -0.51 4.01 3.99 1newA10 GLY 25 HA3 0.03 0.15 0.42 -0.51 4.01 4.10 1newA10 CYS 26 H 0.05 0.21 0.13 -0.55 8.50 8.34 1newA10 CYS 26 HA 0.15 0.12 0.47 -0.75 4.58 4.57 1newA10 CYS 26 HB2 0.04 -0.01 0.09 -0.04 2.97 3.05 1newA10 CYS 26 HB3 0.06 0.04 0.04 -0.04 2.97 3.07 1newA10 ASP 27 H 0.04 0.09 -0.04 -0.55 8.40 7.94 1newA10 ASP 27 HA 0.05 0.15 0.18 -0.75 4.63 4.25 1newA10 ASP 27 HB2 0.02 0.05 -0.10 -0.04 2.71 2.63 1newA10 ASP 27 HB3 0.02 0.05 0.05 -0.04 2.70 2.77 1newA10 ALA 28 H 0.03 0.08 -0.97 -0.55 8.40 6.99 1newA10 ALA 28 HA -0.01 0.09 0.51 -0.75 4.34 4.18 1newA10 ALA 28 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.32 1newA10 CYS 29 H -0.01 0.37 0.00 -0.55 8.50 8.32 1newA10 CYS 29 HA -0.15 0.15 0.83 -0.75 4.58 4.65 1newA10 CYS 29 HB2 -0.20 0.00 0.12 -0.04 2.97 2.86 1newA10 CYS 29 HB3 -0.39 -0.07 -0.01 -0.04 2.97 2.46 1newA10 HIS 30 H 0.09 0.54 0.20 -0.55 8.41 8.70 1newA10 HIS 30 HA -0.01 0.14 0.71 -0.75 4.63 4.71 1newA10 HIS 30 HB2 0.01 -0.03 -0.17 -0.04 3.26 3.03 1newA10 HIS 30 HB3 0.01 -0.05 -0.03 -0.04 3.20 3.08 1newA10 HIS 30 HD2 0.05 0.01 0.03 -0.04 6.97 7.02 1newA10 HIS 30 HE1 0.07 -0.05 -0.25 -0.04 7.75 7.47 1newA10 GLU 31 H 0.11 0.33 0.13 -0.55 8.60 8.62 1newA10 GLU 31 HA 0.04 0.06 0.24 -0.75 4.29 3.88 1newA10 GLU 31 HB2 0.02 0.13 -0.24 -0.04 2.09 1.97 1newA10 GLU 31 HB3 0.02 -0.02 -0.06 -0.04 1.99 1.89 1newA10 GLU 31 HG2 0.01 -0.17 0.12 -0.04 2.34 2.26 1newA10 GLU 31 HG3 0.02 0.15 0.14 -0.04 2.34 2.60 1newA10 GLY 32 H 0.02 0.17 0.05 -0.55 8.43 8.12 1newA10 GLY 32 HA2 0.01 0.03 0.38 -0.51 4.01 3.92 1newA10 GLY 32 HA3 0.01 0.09 0.30 -0.51 4.01 3.90 1newA10 THR 33 H 0.01 0.66 0.30 -0.55 8.28 8.69 1newA10 THR 33 HA -0.03 0.12 0.49 -0.75 4.39 4.22 1newA10 THR 33 HB -0.01 -0.05 0.06 -0.04 4.32 4.28 1newA10 THR 33 HG23 -0.02 -0.00 -0.13 -0.04 1.22 1.02 1newA10 PRO 34 HA -0.22 0.04 0.46 -0.51 4.44 4.22 1newA10 PRO 34 HB2 -0.75 0.06 0.02 -0.04 2.28 1.57 1newA10 PRO 34 HB3 -0.69 -0.04 0.01 -0.04 2.02 1.26 1newA10 PRO 34 HG2 -0.18 0.08 0.12 -0.04 2.03 2.02 1newA10 PRO 34 HG3 -0.17 0.00 0.02 -0.04 2.03 1.84 1newA10 PRO 34 HD2 -0.08 0.14 0.10 -0.04 3.68 3.80 1newA10 PRO 34 HD3 -0.08 0.07 -0.05 -0.04 3.65 3.55 1newA10 ALA 35 H 0.00 0.26 0.34 -0.55 8.40 8.45 1newA10 ALA 35 HA -0.01 0.15 0.69 -0.75 4.34 4.41 1newA10 ALA 35 HB3 0.02 0.00 0.06 -0.04 1.41 1.46 1newA10 LYS 36 H 0.10 0.28 0.26 -0.55 8.42 8.51 1newA10 LYS 36 HA 0.16 0.07 0.28 -0.75 4.32 4.08 1newA10 LYS 36 HB2 0.11 -0.03 0.19 -0.04 1.87 2.10 1newA10 LYS 36 HB3 0.08 0.25 0.13 -0.04 1.79 2.21 1newA10 LYS 36 HG2 0.06 0.03 -0.13 -0.04 1.46 1.38 1newA10 LYS 36 HG3 0.06 -0.08 -0.19 -0.04 1.46 1.21 1newA10 LYS 36 HD2 0.05 -0.04 -0.18 -0.04 1.69 1.48 1newA10 LYS 36 HD3 0.07 -0.00 -0.38 -0.04 1.68 1.33 1newA10 LYS 36 HE2 0.10 0.00 0.03 -0.04 2.99 3.08 1newA10 LYS 36 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.96 1newA10 ILE 37 H 0.09 0.29 0.19 -0.55 8.25 8.27 1newA10 ILE 37 HA 0.02 0.16 0.62 -0.75 4.18 4.23 1newA10 ILE 37 HB -0.10 -0.04 -0.03 -0.04 1.89 1.68 1newA10 ILE 37 HG12 -0.06 0.15 -0.04 -0.04 1.49 1.50 1newA10 ILE 37 HG13 -0.01 -0.12 -0.45 -0.04 1.21 0.58 1newA10 ILE 37 HG23 -0.11 0.03 -0.05 -0.04 0.93 0.76 1newA10 ILE 37 HD13 -0.56 0.03 -0.13 -0.04 0.88 0.18 1newA10 ALA 38 H -0.01 0.21 0.08 -0.55 8.40 8.14 1newA10 ALA 38 HA 0.04 0.14 0.68 -0.75 4.34 4.45 1newA10 ALA 38 HB3 0.01 0.02 0.13 -0.04 1.41 1.52 1newA10 ILE 39 H 0.08 0.40 0.11 -0.55 8.25 8.29 1newA10 ILE 39 HA 0.01 -0.01 0.80 -0.75 4.18 4.23 1newA10 ILE 39 HB 0.17 0.07 0.07 -0.04 1.89 2.15 1newA10 ILE 39 HG12 -0.10 -0.04 -0.43 -0.04 1.49 0.88 1newA10 ILE 39 HG13 -0.38 0.04 -0.12 -0.04 1.21 0.71 1newA10 ILE 39 HG23 0.08 -0.01 -0.13 -0.04 0.93 0.83 1newA10 ILE 39 HD13 -0.18 0.04 -0.13 -0.04 0.88 0.57 1newA10 ASP 40 H 0.05 0.03 0.02 -0.55 8.40 7.95 1newA10 ASP 40 HA 0.09 0.14 0.56 -0.75 4.63 4.66 1newA10 ASP 40 HB2 0.03 -0.03 -0.15 -0.04 2.71 2.52 1newA10 ASP 40 HB3 0.02 0.02 -0.00 -0.04 2.70 2.70 1newA10 LYS 41 H 0.01 0.36 0.25 -0.55 8.42 8.48 1newA10 LYS 41 HA -0.08 0.06 0.22 -0.75 4.32 3.77 1newA10 LYS 41 HB2 -0.03 0.06 -0.17 -0.04 1.87 1.68 1newA10 LYS 41 HB3 -0.05 0.02 0.09 -0.04 1.79 1.80 1newA10 LYS 41 HG2 -0.25 -0.08 0.14 -0.04 1.46 1.23 1newA10 LYS 41 HG3 -0.10 0.20 0.25 -0.04 1.46 1.77 1newA10 LYS 41 HD2 -0.10 0.01 0.05 -0.04 1.69 1.61 1newA10 LYS 41 HD3 -0.05 0.03 0.02 -0.04 1.68 1.64 1newA10 LYS 41 HE2 -0.06 -0.03 0.04 -0.04 2.99 2.91 1newA10 LYS 41 HE3 -0.11 -0.00 0.05 -0.04 2.99 2.88 1newA10 LYS 42 H -0.07 0.24 0.07 -0.55 8.42 8.10 1newA10 LYS 42 HA 0.01 0.13 0.35 -0.75 4.32 4.06 1newA10 LYS 42 HB2 -0.01 0.07 -0.11 -0.04 1.87 1.78 1newA10 LYS 42 HB3 0.00 0.08 0.09 -0.04 1.79 1.92 1newA10 LYS 42 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 1newA10 LYS 42 HG3 -0.00 0.05 -0.03 -0.04 1.46 1.44 1newA10 LYS 42 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 1newA10 LYS 42 HD3 0.01 -0.01 0.01 -0.04 1.68 1.66 1newA10 LYS 42 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1newA10 LYS 42 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 1newA10 SER 43 H -0.00 0.60 0.38 -0.55 8.46 8.89 1newA10 SER 43 HA -0.01 0.09 0.27 -0.75 4.49 4.08 1newA10 SER 43 HB2 -0.02 -0.02 0.24 -0.04 3.95 4.11 1newA10 SER 43 HB3 -0.03 0.09 0.08 -0.04 3.93 4.03 1newA10 ALA 44 H -0.00 0.16 -0.20 -0.55 8.40 7.81 1newA10 ALA 44 HA -0.02 0.05 0.39 -0.75 4.34 4.00 1newA10 ALA 44 HB3 0.06 0.02 -0.07 -0.04 1.41 1.38 1newA10 HIS 45 H 0.12 0.35 -0.79 -0.55 8.41 7.54 1newA10 HIS 45 HA -0.01 0.07 0.54 -0.75 4.63 4.47 1newA10 HIS 45 HB2 0.01 -0.09 0.04 -0.04 3.26 3.19 1newA10 HIS 45 HB3 0.01 0.09 0.18 -0.04 3.20 3.43 1newA10 HIS 45 HD2 0.04 -0.12 -0.35 -0.04 6.97 6.50 1newA10 HIS 45 HE1 0.04 0.03 0.00 -0.04 7.75 7.78 1newA10 LYS 46 H 0.03 0.30 -0.28 -0.55 8.42 7.91 1newA10 LYS 46 HA 0.01 0.18 0.85 -0.75 4.32 4.61 1newA10 LYS 46 HB2 0.02 0.01 -0.16 -0.04 1.87 1.70 1newA10 LYS 46 HB3 0.00 -0.10 0.07 -0.04 1.79 1.73 1newA10 LYS 46 HG2 -0.01 0.04 -0.26 -0.04 1.46 1.20 1newA10 LYS 46 HG3 0.00 0.02 -0.00 -0.04 1.46 1.43 1newA10 LYS 46 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.54 1newA10 LYS 46 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 1newA10 LYS 46 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 1newA10 LYS 46 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1newA10 ASP 47 H -0.02 0.40 0.10 -0.55 8.40 8.33 1newA10 ASP 47 HA -0.05 0.10 0.59 -0.75 4.63 4.52 1newA10 ASP 47 HB2 -0.03 -0.05 0.03 -0.04 2.71 2.62 1newA10 ASP 47 HB3 -0.04 0.05 0.17 -0.04 2.70 2.84 1newA10 ALA 48 H -0.07 0.03 -0.07 -0.55 8.40 7.74 1newA10 ALA 48 HA -0.13 0.22 0.60 -0.75 4.34 4.27 1newA10 ALA 48 HB3 -0.10 -0.03 -0.27 -0.04 1.41 0.96 1newA10 CYS 49 H -0.08 0.29 0.30 -0.55 8.50 8.46 1newA10 CYS 49 HA -0.24 0.24 0.94 -0.75 4.58 4.77 1newA10 CYS 49 HB2 -0.03 -0.01 0.24 -0.04 2.97 3.13 1newA10 CYS 49 HB3 -0.14 0.05 0.06 -0.04 2.97 2.91 1newA10 LYS 50 H -0.08 0.45 0.31 -0.55 8.42 8.54 1newA10 LYS 50 HA -0.16 0.05 0.23 -0.75 4.32 3.69 1newA10 LYS 50 HB2 -0.21 -0.07 0.20 -0.04 1.87 1.75 1newA10 LYS 50 HB3 -0.13 0.06 -0.02 -0.04 1.79 1.66 1newA10 LYS 50 HG2 -0.22 -0.03 0.08 -0.04 1.46 1.25 1newA10 LYS 50 HG3 -0.43 -0.04 0.06 -0.04 1.46 1.01 1newA10 LYS 50 HD2 -0.11 0.04 -0.00 -0.04 1.69 1.58 1newA10 LYS 50 HD3 -0.09 0.06 0.14 -0.04 1.68 1.75 1newA10 LYS 50 HE2 -0.09 -0.06 0.06 -0.04 2.99 2.85 1newA10 LYS 50 HE3 -0.14 -0.02 0.04 -0.04 2.99 2.82 1newA10 THR 51 H -0.13 -0.12 -0.82 -0.55 8.28 6.67 1newA10 THR 51 HA -0.05 0.11 0.44 -0.75 4.39 4.13 1newA10 THR 51 HB -0.07 -0.15 -0.04 -0.04 4.32 4.01 1newA10 THR 51 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.08 1newA10 CYS 52 H -0.11 0.04 -0.05 -0.55 8.50 7.83 1newA10 CYS 52 HA -0.00 0.05 0.52 -0.75 4.58 4.40 1newA10 CYS 52 HB2 -0.06 0.01 0.07 -0.04 2.97 2.95 1newA10 CYS 52 HB3 -0.10 0.09 0.04 -0.04 2.97 2.95 1newA10 HIS 53 H 0.11 0.11 -0.10 -0.55 8.41 7.98 1newA10 HIS 53 HA 0.01 -0.02 0.26 -0.75 4.63 4.12 1newA10 HIS 53 HB2 -0.01 0.17 -0.06 -0.04 3.26 3.32 1newA10 HIS 53 HB3 -0.00 -0.11 -0.26 -0.04 3.20 2.78 1newA10 HIS 53 HD2 0.03 -0.17 -0.42 -0.04 6.97 6.36 1newA10 HIS 53 HE1 0.03 -0.10 -0.02 -0.04 7.75 7.62 1newA10 LYS 54 H 0.07 0.50 -0.26 -0.55 8.42 8.17 1newA10 LYS 54 HA 0.03 0.05 0.48 -0.75 4.32 4.13 1newA10 LYS 54 HB2 0.01 0.15 0.18 -0.04 1.87 2.17 1newA10 LYS 54 HB3 0.01 -0.02 0.10 -0.04 1.79 1.84 1newA10 LYS 54 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.38 1newA10 LYS 54 HG3 0.04 -0.06 -0.11 -0.04 1.46 1.29 1newA10 LYS 54 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.65 1newA10 LYS 54 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1newA10 LYS 54 HE2 0.00 0.20 0.10 -0.04 2.99 3.25 1newA10 LYS 54 HE3 -0.02 -0.06 0.14 -0.04 2.99 3.01 1newA10 SER 55 H 0.02 0.48 -0.07 -0.55 8.46 8.35 1newA10 SER 55 HA 0.01 0.15 0.61 -0.75 4.49 4.50 1newA10 SER 55 HB2 0.02 0.01 -0.19 -0.04 3.95 3.75 1newA10 SER 55 HB3 0.02 -0.07 -0.01 -0.04 3.93 3.83 1newA10 ASN 56 H 0.01 0.14 0.14 -0.55 8.53 8.26 1newA10 ASN 56 HA -0.00 0.19 0.89 -0.75 4.76 5.08 1newA10 ASN 56 HB2 -0.00 0.02 -0.00 -0.04 2.88 2.85 1newA10 ASN 56 HB3 -0.01 -0.02 0.22 -0.04 2.79 2.93 1newA10 ASN 56 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 1newA10 ASN 56 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 1newA10 ASN 57 H -0.02 0.31 0.29 -0.55 8.53 8.56 1newA10 ASN 57 HA -0.01 0.11 0.52 -0.75 4.76 4.62 1newA10 ASN 57 HB2 -0.02 -0.06 0.13 -0.04 2.88 2.89 1newA10 ASN 57 HB3 -0.01 0.15 -0.19 -0.04 2.79 2.69 1newA10 ASN 57 HD21 -0.03 -0.02 -0.18 -0.04 7.03 6.76 1newA10 ASN 57 HD22 -0.03 -0.01 -0.13 -0.04 7.74 7.52 1newA10 GLY 58 H -0.03 0.16 0.16 -0.55 8.43 8.17 1newA10 GLY 58 HA2 -0.05 0.02 0.24 -0.51 4.01 3.71 1newA10 GLY 58 HA3 -0.11 0.22 0.71 -0.51 4.01 4.33 1newA10 PRO 59 HA 0.01 0.05 0.35 -0.51 4.44 4.35 1newA10 PRO 59 HB2 0.08 -0.08 -0.05 -0.04 2.28 2.18 1newA10 PRO 59 HB3 0.00 0.10 0.05 -0.04 2.02 2.13 1newA10 PRO 59 HG2 -0.20 0.06 0.06 -0.04 2.03 1.91 1newA10 PRO 59 HG3 -0.07 0.07 0.03 -0.04 2.03 2.01 1newA10 PRO 59 HD2 -0.29 0.18 0.18 -0.04 3.68 3.71 1newA10 PRO 59 HD3 -0.10 0.10 0.16 -0.04 3.65 3.77 1newA10 THR 60 H 0.03 0.50 0.39 -0.55 8.28 8.65 1newA10 THR 60 HA 0.08 0.22 0.70 -0.75 4.39 4.64 1newA10 THR 60 HB 0.08 0.02 -0.34 -0.04 4.32 4.03 1newA10 THR 60 HG23 0.02 0.04 -0.12 -0.04 1.22 1.11 1newA10 LYS 61 H 0.02 0.11 0.03 -0.55 8.42 8.03 1newA10 LYS 61 HA 0.01 0.14 0.42 -0.75 4.32 4.13 1newA10 LYS 61 HB2 0.01 -0.00 0.19 -0.04 1.87 2.03 1newA10 LYS 61 HB3 0.01 0.00 0.10 -0.04 1.79 1.86 1newA10 LYS 61 HG2 0.02 -0.06 0.10 -0.04 1.46 1.48 1newA10 LYS 61 HG3 0.02 0.11 0.12 -0.04 1.46 1.66 1newA10 LYS 61 HD2 0.01 -0.02 0.06 -0.04 1.69 1.69 1newA10 LYS 61 HD3 0.01 0.02 0.05 -0.04 1.68 1.72 1newA10 LYS 61 HE2 0.01 -0.01 0.08 -0.04 2.99 3.03 1newA10 LYS 61 HE3 0.01 -0.01 0.07 -0.04 2.99 3.02 1newA10 CYS 62 H 0.02 0.62 -0.66 -0.55 8.50 7.93 1newA10 CYS 62 HA 0.01 0.05 0.24 -0.75 4.58 4.12 1newA10 CYS 62 HB2 0.00 0.04 0.01 -0.04 2.97 2.99 1newA10 CYS 62 HB3 0.02 0.10 0.08 -0.04 2.97 3.13 1newA10 GLY 63 H 0.03 0.65 0.30 -0.55 8.43 8.87 1newA10 GLY 63 HA2 0.07 0.00 0.54 -0.51 4.01 4.12 1newA10 GLY 63 HA3 0.04 0.05 0.32 -0.51 4.01 3.91 1newA10 GLY 64 H 0.07 0.11 0.05 -0.55 8.43 8.12 1newA10 GLY 64 HA2 0.03 0.08 0.38 -0.51 4.01 3.99 1newA10 GLY 64 HA3 0.05 -0.02 0.04 -0.51 4.01 3.57 1newA10 CYS 65 H 0.04 0.19 0.08 -0.55 8.50 8.27 1newA10 CYS 65 HA 0.01 0.15 0.59 -0.75 4.58 4.57 1newA10 CYS 65 HB2 -0.19 -0.06 0.17 -0.04 2.97 2.85 1newA10 CYS 65 HB3 -0.18 -0.04 0.03 -0.04 2.97 2.75 1newA10 HIS 66 H -0.02 0.03 0.06 -0.55 8.41 7.95 1newA10 HIS 66 HA 0.05 0.28 0.23 -0.75 4.63 4.43 1newA10 HIS 66 HB2 0.05 -0.07 0.03 -0.04 3.26 3.24 1newA10 HIS 66 HB3 0.05 0.01 -0.17 -0.04 3.20 3.05 1newA10 HIS 66 HD2 0.09 0.04 0.02 -0.04 6.97 7.07 1newA10 HIS 66 HE1 0.11 -0.03 -0.05 -0.04 7.75 7.74 1newA10 ILE 67 H 0.09 0.70 0.08 -0.55 8.25 8.58 1newA10 ILE 67 HA 0.05 0.07 0.44 -0.75 4.18 3.98 1newA10 ILE 67 HB 0.04 -0.01 0.19 -0.04 1.89 2.07 1newA10 ILE 67 HG12 0.03 -0.00 -0.11 -0.04 1.49 1.37 1newA10 ILE 67 HG13 0.03 0.20 0.00 -0.04 1.21 1.40 1newA10 ILE 67 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 1newA10 ILE 67 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 1newA10 LYS 68 H 0.06 0.38 0.04 -0.55 8.42 8.35 1newA10 LYS 68 HA 0.03 0.03 0.15 -0.75 4.32 3.77 1newA10 LYS 68 HB2 0.02 -0.05 -0.34 -0.04 1.87 1.47 1newA10 LYS 68 HB3 0.02 0.15 0.16 -0.04 1.79 2.08 1newA10 LYS 68 HG2 0.02 -0.02 0.01 -0.04 1.46 1.42 1newA10 LYS 68 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.42 1newA10 LYS 68 HD2 0.01 0.04 0.06 -0.04 1.69 1.77 1newA10 LYS 68 HD3 0.02 -0.00 0.05 -0.04 1.68 1.70 1newA10 LYS 68 HE2 0.01 -0.02 0.01 -0.04 2.99 2.96 1newA10 LYS 68 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96