============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 19 0.900 4.114 -1.632 17.114 -99.200 -91.000 PHE 21 1.000 -0.881 -3.434 14.115 -99.200 -91.000 HIS 32 0.900 7.125 -3.329 6.850 -99.200 -91.000 TYR 40 0.840 -4.443 -5.165 11.644 -99.200 -91.000 HIS 47 0.900 -5.967 -3.467 18.241 -99.200 -91.000 TYR 52 0.840 10.390 -8.373 22.056 -99.200 -91.000 HIS 54 0.900 6.624 -15.610 25.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kswA9 VAL 1 HA -0.05 -0.04 0.17 -0.75 4.13 3.46 2kswA9 VAL 1 HB -0.04 -0.03 0.06 -0.04 2.12 2.08 2kswA9 VAL 1 HG13 -0.05 -0.00 -0.15 -0.04 0.97 0.73 2kswA9 VAL 1 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.88 2kswA9 PRO 2 HA -0.14 0.03 0.40 -0.51 4.44 4.22 2kswA9 PRO 2 HB2 -0.46 0.00 -0.04 -0.04 2.28 1.74 2kswA9 PRO 2 HB3 -0.07 0.04 0.02 -0.04 2.02 1.97 2kswA9 PRO 2 HG2 -0.14 -0.02 0.05 -0.04 2.03 1.88 2kswA9 PRO 2 HG3 -0.07 -0.02 0.03 -0.04 2.03 1.92 2kswA9 PRO 2 HD2 -0.07 0.05 0.11 -0.04 3.68 3.74 2kswA9 PRO 2 HD3 -0.05 0.17 0.09 -0.04 3.65 3.82 2kswA9 VAL 3 H -0.21 0.19 0.11 -0.55 8.24 7.79 2kswA9 VAL 3 HA -0.25 -0.00 0.42 -0.75 4.13 3.54 2kswA9 VAL 3 HB -0.12 0.27 -0.04 -0.04 2.12 2.19 2kswA9 VAL 3 HG13 -0.07 0.04 -0.09 -0.04 0.97 0.81 2kswA9 VAL 3 HG23 -0.09 -0.03 0.08 -0.04 0.95 0.87 2kswA9 GLY 4 H -0.16 0.20 0.09 -0.55 8.43 8.02 2kswA9 GLY 4 HA2 -0.04 0.12 0.72 -0.51 4.01 4.29 2kswA9 GLY 4 HA3 -0.05 0.09 0.41 -0.51 4.01 3.95 2kswA9 SER 5 H -0.07 0.15 -0.59 -0.55 8.46 7.41 2kswA9 SER 5 HA -0.04 0.05 0.24 -0.75 4.49 3.99 2kswA9 SER 5 HB2 -0.02 -0.02 -0.26 -0.04 3.95 3.61 2kswA9 SER 5 HB3 -0.02 0.16 0.11 -0.04 3.93 4.14 2kswA9 ASP 6 H -0.05 -0.17 -0.50 -0.55 8.40 7.13 2kswA9 ASP 6 HA -0.03 0.20 0.72 -0.75 4.63 4.78 2kswA9 ASP 6 HB2 -0.02 0.11 -0.19 -0.04 2.71 2.57 2kswA9 ASP 6 HB3 -0.03 -0.02 0.00 -0.04 2.70 2.61 2kswA9 CYS 7 H -0.06 0.00 0.01 -0.55 8.50 7.90 2kswA9 CYS 7 HA -0.05 0.19 0.64 -0.75 4.58 4.61 2kswA9 CYS 7 HB2 -0.07 0.12 -0.22 -0.04 2.97 2.76 2kswA9 CYS 7 HB3 -0.12 -0.15 -0.02 -0.04 2.97 2.65 2kswA9 GLU 8 H -0.04 0.23 0.09 -0.55 8.60 8.33 2kswA9 GLU 8 HA -0.05 0.24 0.92 -0.75 4.29 4.64 2kswA9 GLU 8 HB2 -0.03 0.00 -0.15 -0.04 2.09 1.87 2kswA9 GLU 8 HB3 -0.03 -0.02 -0.01 -0.04 1.99 1.88 2kswA9 GLU 8 HG2 -0.03 0.09 -0.39 -0.04 2.34 1.97 2kswA9 GLU 8 HG3 -0.03 0.01 -0.01 -0.04 2.34 2.27 2kswA9 PRO 9 HA -0.04 -0.02 0.42 -0.51 4.44 4.29 2kswA9 PRO 9 HB2 -0.03 0.01 -0.03 -0.04 2.28 2.19 2kswA9 PRO 9 HB3 -0.05 0.03 0.03 -0.04 2.02 1.99 2kswA9 PRO 9 HG2 -0.03 0.04 0.12 -0.04 2.03 2.11 2kswA9 PRO 9 HG3 -0.05 0.08 0.05 -0.04 2.03 2.07 2kswA9 PRO 9 HD2 -0.04 0.10 0.19 -0.04 3.68 3.89 2kswA9 PRO 9 HD3 -0.06 0.21 0.13 -0.04 3.65 3.88 2kswA9 LYS 10 H -0.02 0.09 0.25 -0.55 8.42 8.18 2kswA9 LYS 10 HA -0.02 0.22 0.90 -0.75 4.32 4.67 2kswA9 LYS 10 HB2 -0.02 0.06 -0.05 -0.04 1.87 1.82 2kswA9 LYS 10 HB3 -0.01 0.01 0.02 -0.04 1.79 1.77 2kswA9 LYS 10 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 2kswA9 LYS 10 HG3 -0.01 0.01 0.12 -0.04 1.46 1.54 2kswA9 LYS 10 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 2kswA9 LYS 10 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2kswA9 LYS 10 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 2kswA9 LYS 10 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2kswA9 LEU 11 H -0.02 -0.04 0.06 -0.55 8.37 7.83 2kswA9 LEU 11 HA -0.01 0.04 0.41 -0.75 4.35 4.05 2kswA9 LEU 11 HB2 -0.01 0.04 -0.46 -0.04 1.64 1.17 2kswA9 LEU 11 HB3 -0.00 -0.03 -0.01 -0.04 1.64 1.56 2kswA9 LEU 11 HG -0.00 0.02 0.18 -0.04 1.64 1.80 2kswA9 LEU 11 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 2kswA9 LEU 11 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.79 2kswA9 CYS 12 H -0.00 0.29 0.15 -0.55 8.50 8.40 2kswA9 CYS 12 HA 0.00 0.16 0.50 -0.75 4.58 4.48 2kswA9 CYS 12 HB2 -0.00 -0.08 -0.01 -0.04 2.97 2.84 2kswA9 CYS 12 HB3 -0.01 0.16 0.00 -0.04 2.97 3.08 2kswA9 THR 13 H 0.01 0.18 0.06 -0.55 8.28 7.98 2kswA9 THR 13 HA 0.01 0.27 0.96 -0.75 4.39 4.88 2kswA9 THR 13 HB 0.02 0.01 -0.01 -0.04 4.32 4.31 2kswA9 THR 13 HG23 0.01 0.05 -0.06 -0.04 1.22 1.18 2kswA9 MET 14 H 0.02 0.27 0.11 -0.55 8.47 8.32 2kswA9 MET 14 HA 0.03 0.01 0.65 -0.75 4.52 4.46 2kswA9 MET 14 HB2 0.03 0.10 0.23 -0.04 2.15 2.47 2kswA9 MET 14 HB3 0.02 0.02 0.12 -0.04 2.03 2.15 2kswA9 MET 14 HG2 0.01 0.03 0.11 -0.04 2.63 2.74 2kswA9 MET 14 HG3 0.02 -0.05 0.08 -0.04 2.56 2.57 2kswA9 MET 14 HE3 0.01 -0.00 0.02 -0.04 2.10 2.09 2kswA9 ASP 15 H 0.04 0.29 -0.29 -0.55 8.40 7.90 2kswA9 ASP 15 HA 0.04 0.20 0.35 -0.75 4.63 4.46 2kswA9 ASP 15 HB2 0.05 0.04 0.19 -0.04 2.71 2.95 2kswA9 ASP 15 HB3 0.07 -0.09 0.13 -0.04 2.70 2.77 2kswA9 LEU 16 H 0.05 0.16 0.10 -0.55 8.37 8.13 2kswA9 LEU 16 HA 0.09 0.16 0.62 -0.75 4.35 4.48 2kswA9 LEU 16 HB2 0.01 0.01 -0.15 -0.04 1.64 1.47 2kswA9 LEU 16 HB3 -0.02 0.04 0.17 -0.04 1.64 1.79 2kswA9 LEU 16 HG -0.17 0.00 0.10 -0.04 1.64 1.53 2kswA9 LEU 16 HD13 -0.01 0.04 0.02 -0.04 0.93 0.94 2kswA9 LEU 16 HD23 -0.09 0.01 0.06 -0.04 0.89 0.83 2kswA9 VAL 17 H 0.10 -0.08 -0.03 -0.55 8.24 7.68 2kswA9 VAL 17 HA -0.00 0.35 0.91 -0.75 4.13 4.63 2kswA9 VAL 17 HB 0.12 -0.09 0.14 -0.04 2.12 2.25 2kswA9 VAL 17 HG13 -0.05 0.06 -0.12 -0.04 0.97 0.82 2kswA9 VAL 17 HG23 0.05 -0.01 -0.06 -0.04 0.95 0.88 2kswA9 PRO 18 HA 0.18 0.10 -0.01 -0.51 4.44 4.20 2kswA9 PRO 18 HB2 0.06 0.08 -0.24 -0.04 2.28 2.13 2kswA9 PRO 18 HB3 0.23 -0.03 -0.12 -0.04 2.02 2.06 2kswA9 PRO 18 HG2 -0.05 0.02 0.19 -0.04 2.03 2.15 2kswA9 PRO 18 HG3 -0.00 0.12 0.14 -0.04 2.03 2.25 2kswA9 PRO 18 HD2 -0.05 0.08 0.32 -0.04 3.68 3.99 2kswA9 PRO 18 HD3 0.01 0.26 0.06 -0.04 3.65 3.93 2kswA9 HIS 19 H 0.25 0.62 0.33 -0.55 8.41 9.06 2kswA9 HIS 19 HA -0.12 0.18 0.81 -0.75 4.63 4.75 2kswA9 HIS 19 HB2 0.17 0.00 -0.06 -0.04 3.26 3.34 2kswA9 HIS 19 HB3 -0.77 0.06 -0.06 -0.04 3.20 2.39 2kswA9 HIS 19 HD2 -0.11 -0.05 0.12 -0.04 6.97 6.88 2kswA9 HIS 19 HE1 0.03 -0.05 -0.07 -0.04 7.75 7.61 2kswA9 CYS 20 H -0.28 0.46 0.30 -0.55 8.50 8.43 2kswA9 CYS 20 HA -0.22 0.20 0.97 -0.75 4.58 4.79 2kswA9 CYS 20 HB2 -0.13 -0.05 -0.01 -0.04 2.97 2.73 2kswA9 CYS 20 HB3 -0.21 -0.07 0.07 -0.04 2.97 2.71 2kswA9 PHE 21 H -0.15 0.82 0.44 -0.55 8.34 8.90 2kswA9 PHE 21 HA -0.16 0.08 0.81 -0.75 4.62 4.60 2kswA9 PHE 21 HB2 -2.22 0.00 -0.05 -0.04 3.15 0.85 2kswA9 PHE 21 HB3 -0.77 0.00 0.05 -0.04 3.06 2.31 2kswA9 PHE 21 HD2 -0.04 0.04 -0.07 -0.04 7.28 7.17 2kswA9 PHE 21 HE2 0.08 0.06 -0.06 -0.04 7.38 7.41 2kswA9 PHE 21 HZ 0.17 -0.02 -0.11 -0.04 7.32 7.32 2kswA9 LEU 22 H 0.18 0.18 0.11 -0.55 8.37 8.31 2kswA9 LEU 22 HA 0.06 0.28 0.85 -0.75 4.35 4.79 2kswA9 LEU 22 HB2 0.13 -0.04 0.06 -0.04 1.64 1.76 2kswA9 LEU 22 HB3 0.11 0.04 -0.03 -0.04 1.64 1.72 2kswA9 LEU 22 HG 0.05 -0.01 -0.06 -0.04 1.64 1.59 2kswA9 LEU 22 HD13 0.01 0.02 -0.21 -0.04 0.93 0.72 2kswA9 LEU 22 HD23 0.05 0.00 -0.05 -0.04 0.89 0.85 2kswA9 ASN 23 H 0.14 0.26 0.37 -0.55 8.53 8.75 2kswA9 ASN 23 HA 0.23 0.30 0.95 -0.75 4.76 5.49 2kswA9 ASN 23 HB2 0.33 0.16 0.06 -0.04 2.88 3.38 2kswA9 ASN 23 HB3 0.12 -0.25 0.05 -0.04 2.79 2.67 2kswA9 ASN 23 HD21 0.03 0.04 -0.10 -0.04 7.03 6.96 2kswA9 ASN 23 HD22 -0.13 -0.16 -0.37 -0.04 7.74 7.03 2kswA9 PRO 24 HA 0.04 0.11 0.37 -0.51 4.44 4.46 2kswA9 PRO 24 HB2 0.01 0.08 0.02 -0.04 2.28 2.36 2kswA9 PRO 24 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 2kswA9 PRO 24 HG2 0.00 0.07 0.16 -0.04 2.03 2.22 2kswA9 PRO 24 HG3 0.00 0.12 0.14 -0.04 2.03 2.25 2kswA9 PRO 24 HD2 0.03 -0.02 0.28 -0.04 3.68 3.93 2kswA9 PRO 24 HD3 0.06 0.26 0.20 -0.04 3.65 4.12 2kswA9 GLU 25 H 0.03 -0.04 -0.36 -0.55 8.60 7.69 2kswA9 GLU 25 HA 0.01 0.25 0.81 -0.75 4.29 4.61 2kswA9 GLU 25 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 2kswA9 GLU 25 HB3 -0.00 0.02 -0.05 -0.04 1.99 1.92 2kswA9 GLU 25 HG2 -0.02 0.03 0.15 -0.04 2.34 2.45 2kswA9 GLU 25 HG3 0.02 -0.16 -0.08 -0.04 2.34 2.07 2kswA9 LYS 26 H 0.05 -0.01 -0.40 -0.55 8.42 7.51 2kswA9 LYS 26 HA 0.03 0.21 0.74 -0.75 4.32 4.55 2kswA9 LYS 26 HB2 0.09 -0.14 0.02 -0.04 1.87 1.81 2kswA9 LYS 26 HB3 0.05 0.05 -0.06 -0.04 1.79 1.80 2kswA9 LYS 26 HG2 0.03 0.25 -0.67 -0.04 1.46 1.02 2kswA9 LYS 26 HG3 0.05 -0.11 -0.23 -0.04 1.46 1.14 2kswA9 LYS 26 HD2 0.04 0.01 -0.10 -0.04 1.69 1.59 2kswA9 LYS 26 HD3 0.05 -0.00 -0.10 -0.04 1.68 1.59 2kswA9 LYS 26 HE2 0.01 0.05 -0.08 -0.04 2.99 2.93 2kswA9 LYS 26 HE3 0.01 0.02 -0.06 -0.04 2.99 2.93 2kswA9 GLY 27 H 0.10 -0.03 0.20 -0.55 8.43 8.16 2kswA9 GLY 27 HA2 0.07 0.02 0.44 -0.51 4.01 4.03 2kswA9 GLY 27 HA3 0.04 0.22 1.03 -0.51 4.01 4.79 2kswA9 ILE 28 H 0.03 0.20 0.11 -0.55 8.25 8.04 2kswA9 ILE 28 HA 0.00 0.07 0.45 -0.75 4.18 3.94 2kswA9 ILE 28 HB 0.00 -0.01 0.12 -0.04 1.89 1.96 2kswA9 ILE 28 HG12 -0.01 -0.01 -0.20 -0.04 1.49 1.23 2kswA9 ILE 28 HG13 -0.02 -0.06 -0.08 -0.04 1.21 1.01 2kswA9 ILE 28 HG23 0.01 0.00 0.12 -0.04 0.93 1.03 2kswA9 ILE 28 HD13 -0.02 -0.03 0.11 -0.04 0.88 0.91 2kswA9 VAL 29 H 0.01 0.71 0.55 -0.55 8.24 8.96 2kswA9 VAL 29 HA 0.05 0.13 0.90 -0.75 4.13 4.46 2kswA9 VAL 29 HB 0.21 0.00 0.07 -0.04 2.12 2.36 2kswA9 VAL 29 HG13 0.15 -0.00 -0.18 -0.04 0.97 0.89 2kswA9 VAL 29 HG23 0.11 0.02 -0.35 -0.04 0.95 0.69 2kswA9 VAL 30 H 0.05 0.21 0.09 -0.55 8.24 8.04 2kswA9 VAL 30 HA 0.07 0.39 1.15 -0.75 4.13 4.98 2kswA9 VAL 30 HB -0.03 -0.12 -0.16 -0.04 2.12 1.77 2kswA9 VAL 30 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 2kswA9 VAL 30 HG23 0.01 0.02 -0.42 -0.04 0.95 0.52 2kswA9 VAL 31 H 0.25 0.61 0.30 -0.55 8.24 8.85 2kswA9 VAL 31 HA -0.01 0.15 0.65 -0.75 4.13 4.17 2kswA9 VAL 31 HB -0.10 0.03 0.05 -0.04 2.12 2.07 2kswA9 VAL 31 HG13 0.02 0.02 -0.16 -0.04 0.97 0.81 2kswA9 VAL 31 HG23 0.19 -0.02 -0.20 -0.04 0.95 0.88 2kswA9 HIS 32 H -0.56 0.20 0.12 -0.55 8.41 7.63 2kswA9 HIS 32 HA 0.11 0.27 0.49 -0.75 4.63 4.75 2kswA9 HIS 32 HB2 0.04 -0.13 -0.34 -0.04 3.26 2.79 2kswA9 HIS 32 HB3 0.03 0.11 -0.21 -0.04 3.20 3.09 2kswA9 HIS 32 HD2 0.03 -0.00 -0.11 -0.04 6.97 6.84 2kswA9 HIS 32 HE1 0.02 0.04 0.03 -0.04 7.75 7.80 2kswA9 GLY 33 H 0.17 0.07 -0.21 -0.55 8.43 7.91 2kswA9 GLY 33 HA2 0.10 0.31 0.13 -0.51 4.01 4.04 2kswA9 GLY 33 HA3 0.07 0.24 0.82 -0.51 4.01 4.63 2kswA9 GLY 34 H 0.06 0.11 0.19 -0.55 8.43 8.25 2kswA9 GLY 34 HA2 0.07 0.09 0.44 -0.51 4.01 4.11 2kswA9 GLY 34 HA3 0.04 0.06 0.49 -0.51 4.01 4.10 2kswA9 CYS 35 H 0.02 0.12 -0.29 -0.55 8.50 7.80 2kswA9 CYS 35 HA -0.02 0.02 0.46 -0.75 4.58 4.29 2kswA9 CYS 35 HB2 -0.01 0.01 0.00 -0.04 2.97 2.94 2kswA9 CYS 35 HB3 -0.03 0.09 -0.11 -0.04 2.97 2.87 2kswA9 ALA 36 H -0.01 0.17 -0.20 -0.55 8.40 7.82 2kswA9 ALA 36 HA -0.12 0.08 0.36 -0.75 4.34 3.90 2kswA9 ALA 36 HB3 -0.00 0.05 -0.10 -0.04 1.41 1.32 2kswA9 LEU 37 H -0.02 0.34 -0.37 -0.55 8.37 7.77 2kswA9 LEU 37 HA -0.49 0.12 0.44 -0.75 4.35 3.66 2kswA9 LEU 37 HB2 0.20 0.06 0.00 -0.04 1.64 1.86 2kswA9 LEU 37 HB3 0.08 0.01 0.11 -0.04 1.64 1.79 2kswA9 LEU 37 HG 0.21 -0.00 -0.07 -0.04 1.64 1.74 2kswA9 LEU 37 HD13 0.49 0.02 -0.05 -0.04 0.93 1.34 2kswA9 LEU 37 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.89 2kswA9 SER 38 H -0.02 0.53 -0.01 -0.55 8.46 8.42 2kswA9 SER 38 HA 0.01 0.07 0.40 -0.75 4.49 4.21 2kswA9 SER 38 HB2 -0.01 0.17 0.30 -0.04 3.95 4.37 2kswA9 SER 38 HB3 -0.02 0.01 0.02 -0.04 3.93 3.91 2kswA9 LYS 39 H -0.08 0.56 -0.17 -0.55 8.42 8.17 2kswA9 LYS 39 HA -0.09 0.03 0.34 -0.75 4.32 3.85 2kswA9 LYS 39 HB2 -0.17 0.19 0.10 -0.04 1.87 1.95 2kswA9 LYS 39 HB3 -0.23 -0.02 -0.16 -0.04 1.79 1.34 2kswA9 LYS 39 HG2 -0.11 0.10 -0.09 -0.04 1.46 1.31 2kswA9 LYS 39 HG3 -0.10 -0.08 -0.25 -0.04 1.46 0.99 2kswA9 LYS 39 HD2 -0.07 0.20 0.07 -0.04 1.69 1.85 2kswA9 LYS 39 HD3 -0.06 -0.09 -0.05 -0.04 1.68 1.44 2kswA9 LYS 39 HE2 -0.05 0.09 -0.26 -0.04 2.99 2.73 2kswA9 LYS 39 HE3 -0.05 0.00 -0.25 -0.04 2.99 2.65 2kswA9 TYR 40 H -0.17 0.45 -0.30 -0.55 8.29 7.71 2kswA9 TYR 40 HA -0.19 -0.07 0.29 -0.75 4.56 3.84 2kswA9 TYR 40 HB2 -0.72 0.28 0.17 -0.04 3.06 2.75 2kswA9 TYR 40 HB3 -0.25 -0.02 -0.08 -0.04 2.98 2.59 2kswA9 TYR 40 HD2 -0.44 0.13 -0.03 -0.04 7.15 6.77 2kswA9 TYR 40 HE2 0.02 -0.02 -0.32 -0.04 6.85 6.49 2kswA9 LYS 41 H -0.02 0.29 -0.76 -0.55 8.42 7.38 2kswA9 LYS 41 HA 0.02 0.10 0.44 -0.75 4.32 4.13 2kswA9 LYS 41 HB2 0.06 0.17 0.14 -0.04 1.87 2.20 2kswA9 LYS 41 HB3 0.04 -0.02 -0.04 -0.04 1.79 1.74 2kswA9 LYS 41 HG2 0.13 -0.00 0.08 -0.04 1.46 1.63 2kswA9 LYS 41 HG3 0.26 -0.02 -0.01 -0.04 1.46 1.65 2kswA9 LYS 41 HD2 0.12 -0.01 -0.05 -0.04 1.69 1.71 2kswA9 LYS 41 HD3 0.07 -0.03 -0.00 -0.04 1.68 1.68 2kswA9 LYS 41 HE2 0.11 0.02 0.02 -0.04 2.99 3.11 2kswA9 LYS 41 HE3 0.08 -0.05 -0.01 -0.04 2.99 2.98 2kswA9 CYS 42 H -0.04 0.33 -0.20 -0.55 8.50 8.04 2kswA9 CYS 42 HA -0.02 0.07 0.58 -0.75 4.58 4.46 2kswA9 CYS 42 HB2 -0.02 -0.05 0.09 -0.04 2.97 2.95 2kswA9 CYS 42 HB3 -0.05 0.05 0.22 -0.04 2.97 3.16 2kswA9 GLN 43 H -0.08 0.57 0.00 -0.55 8.47 8.42 2kswA9 GLN 43 HA -0.05 0.15 0.26 -0.75 4.36 3.97 2kswA9 GLN 43 HB2 -0.06 -0.02 -0.07 -0.04 2.15 1.97 2kswA9 GLN 43 HB3 -0.10 -0.19 -0.07 -0.04 2.02 1.62 2kswA9 GLN 43 HG2 -0.18 -0.11 -0.11 -0.04 2.40 1.95 2kswA9 GLN 43 HG3 -0.09 0.08 0.02 -0.04 2.39 2.36 2kswA9 GLN 43 HE21 0.10 0.19 0.14 -0.04 6.97 7.36 2kswA9 GLN 43 HE22 -0.13 0.50 0.19 -0.04 7.69 8.20 2kswA9 ASN 44 H -0.11 0.27 -0.46 -0.55 8.53 7.69 2kswA9 ASN 44 HA -0.02 0.18 0.72 -0.75 4.76 4.88 2kswA9 ASN 44 HB2 -0.15 0.06 0.14 -0.04 2.88 2.88 2kswA9 ASN 44 HB3 0.00 -0.10 0.06 -0.04 2.79 2.71 2kswA9 ASN 44 HD21 0.03 0.10 -0.00 -0.04 7.03 7.11 2kswA9 ASN 44 HD22 0.02 -0.04 -0.06 -0.04 7.74 7.62 2kswA9 PRO 45 HA 0.09 0.12 0.55 -0.51 4.44 4.68 2kswA9 PRO 45 HB2 0.04 -0.08 0.10 -0.04 2.28 2.30 2kswA9 PRO 45 HB3 0.03 0.19 0.22 -0.04 2.02 2.43 2kswA9 PRO 45 HG2 0.02 -0.06 0.01 -0.04 2.03 1.96 2kswA9 PRO 45 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2kswA9 PRO 45 HD2 0.00 0.05 0.05 -0.04 3.68 3.74 2kswA9 PRO 45 HD3 -0.01 0.41 -0.27 -0.04 3.65 3.73 2kswA9 ASN 46 H 0.06 0.06 -0.58 -0.55 8.53 7.52 2kswA9 ASN 46 HA 0.07 0.19 0.75 -0.75 4.76 5.02 2kswA9 ASN 46 HB2 0.04 -0.02 0.14 -0.04 2.88 3.00 2kswA9 ASN 46 HB3 0.04 -0.00 0.01 -0.04 2.79 2.80 2kswA9 ASN 46 HD21 0.03 0.01 -0.00 -0.04 7.03 7.03 2kswA9 ASN 46 HD22 0.03 0.01 -0.03 -0.04 7.74 7.72 2kswA9 HIS 47 H 0.34 0.31 -0.39 -0.55 8.41 8.12 2kswA9 HIS 47 HA 0.02 0.13 0.78 -0.75 4.63 4.80 2kswA9 HIS 47 HB2 0.03 -0.12 0.09 -0.04 3.26 3.23 2kswA9 HIS 47 HB3 0.05 0.05 0.06 -0.04 3.20 3.32 2kswA9 HIS 47 HD2 0.05 -0.27 0.01 -0.04 6.97 6.72 2kswA9 HIS 47 HE1 0.13 -0.04 -0.10 -0.04 7.75 7.70 2kswA9 GLU 48 H -0.09 0.12 0.07 -0.55 8.60 8.16 2kswA9 GLU 48 HA -0.23 0.22 0.88 -0.75 4.29 4.41 2kswA9 GLU 48 HB2 -0.09 -0.05 0.14 -0.04 2.09 2.05 2kswA9 GLU 48 HB3 -0.11 -0.01 -0.05 -0.04 1.99 1.78 2kswA9 GLU 48 HG2 -0.06 0.13 -0.21 -0.04 2.34 2.15 2kswA9 GLU 48 HG3 -0.04 -0.00 -0.06 -0.04 2.34 2.20 2kswA9 LYS 49 H -0.44 0.25 0.03 -0.55 8.42 7.70 2kswA9 LYS 49 HA -0.38 0.07 0.49 -0.75 4.32 3.75 2kswA9 LYS 49 HB2 -0.09 0.03 0.07 -0.04 1.87 1.84 2kswA9 LYS 49 HB3 -0.23 -0.05 0.16 -0.04 1.79 1.63 2kswA9 LYS 49 HG2 -0.61 -0.04 -0.32 -0.04 1.46 0.44 2kswA9 LYS 49 HG3 -0.85 0.15 -0.05 -0.04 1.46 0.68 2kswA9 LYS 49 HD2 -0.38 -0.02 -0.09 -0.04 1.69 1.17 2kswA9 LYS 49 HD3 0.19 0.01 -0.04 -0.04 1.68 1.79 2kswA9 LYS 49 HE2 -0.36 -0.03 -0.02 -0.04 2.99 2.53 2kswA9 LYS 49 HE3 -0.66 -0.01 -0.06 -0.04 2.99 2.21 2kswA9 LEU 50 H -0.27 0.21 0.29 -0.55 8.37 8.05 2kswA9 LEU 50 HA -0.12 0.05 0.60 -0.75 4.35 4.13 2kswA9 LEU 50 HB2 -0.13 0.00 0.05 -0.04 1.64 1.53 2kswA9 LEU 50 HB3 -0.07 -0.25 0.10 -0.04 1.64 1.38 2kswA9 LEU 50 HG -0.12 0.36 0.06 -0.04 1.64 1.90 2kswA9 LEU 50 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.73 2kswA9 LEU 50 HD23 -0.04 -0.04 -0.00 -0.04 0.89 0.76 2kswA9 GLY 51 H -0.01 0.04 0.19 -0.55 8.43 8.11 2kswA9 GLY 51 HA2 0.11 0.17 0.83 -0.51 4.01 4.60 2kswA9 GLY 51 HA3 0.19 0.12 0.29 -0.51 4.01 4.10 2kswA9 TYR 52 H 0.06 -0.20 0.12 -0.55 8.29 7.72 2kswA9 TYR 52 HA -0.02 0.15 0.26 -0.75 4.56 4.20 2kswA9 TYR 52 HB2 0.01 0.15 -0.43 -0.04 3.06 2.74 2kswA9 TYR 52 HB3 0.00 -0.05 0.05 -0.04 2.98 2.94 2kswA9 TYR 52 HD2 -0.00 0.07 0.10 -0.04 7.15 7.28 2kswA9 TYR 52 HE2 -0.01 0.02 0.00 -0.04 6.85 6.82 2kswA9 THR 53 H 0.00 0.00 0.07 -0.55 8.28 7.81 2kswA9 THR 53 HA 0.11 0.27 0.75 -0.75 4.39 4.77 2kswA9 THR 53 HB -0.00 -0.10 0.06 -0.04 4.32 4.24 2kswA9 THR 53 HG23 0.04 -0.01 0.08 -0.04 1.22 1.29 2kswA9 HIS 54 H 0.22 0.24 0.16 -0.55 8.41 8.47 2kswA9 HIS 54 HA -0.03 0.13 0.33 -0.75 4.63 4.31 2kswA9 HIS 54 HB2 -0.01 -0.02 0.14 -0.04 3.26 3.33 2kswA9 HIS 54 HB3 -0.01 0.06 0.01 -0.04 3.20 3.21 2kswA9 HIS 54 HD2 -0.00 0.01 0.03 -0.04 6.97 6.96 2kswA9 HIS 54 HE1 0.03 0.04 0.01 -0.04 7.75 7.78 2kswA9 GLU 55 H 0.05 -0.03 -0.49 -0.55 8.60 7.59 2kswA9 GLU 55 HA 0.02 0.19 0.55 -0.75 4.29 4.29 2kswA9 GLU 55 HB2 0.00 0.07 0.05 -0.04 2.09 2.17 2kswA9 GLU 55 HB3 0.02 0.00 0.04 -0.04 1.99 2.01 2kswA9 GLU 55 HG2 -0.01 -0.17 -0.04 -0.04 2.34 2.09 2kswA9 GLU 55 HG3 -0.02 0.06 -0.33 -0.04 2.34 2.01 2kswA9 CYS 56 H -0.03 0.17 -0.33 -0.55 8.50 7.77 2kswA9 CYS 56 HA -0.05 0.24 0.79 -0.75 4.58 4.81 2kswA9 CYS 56 HB2 -0.06 -0.15 0.01 -0.04 2.97 2.72 2kswA9 CYS 56 HB3 -0.08 -0.00 0.06 -0.04 2.97 2.91 2kswA9 GLU 57 H -0.07 0.30 -0.55 -0.55 8.60 7.72 2kswA9 GLU 57 HA -0.20 0.08 0.26 -0.75 4.29 3.68 2kswA9 GLU 57 HB2 -0.13 0.18 0.06 -0.04 2.09 2.16 2kswA9 GLU 57 HB3 -0.10 -0.00 -0.03 -0.04 1.99 1.82 2kswA9 GLU 57 HG2 -0.16 -0.02 -0.05 -0.04 2.34 2.07 2kswA9 GLU 57 HG3 -0.24 -0.00 -0.01 -0.04 2.34 2.04 2kswA9 GLU 58 H -0.07 0.15 -0.31 -0.55 8.60 7.82 2kswA9 GLU 58 HA -0.06 0.08 0.33 -0.75 4.29 3.89 2kswA9 GLU 58 HB2 -0.03 0.06 -0.00 -0.04 2.09 2.08 2kswA9 GLU 58 HB3 -0.03 0.02 0.04 -0.04 1.99 1.97 2kswA9 GLU 58 HG2 -0.04 -0.05 -0.06 -0.04 2.34 2.15 2kswA9 GLU 58 HG3 -0.03 0.04 -0.26 -0.04 2.34 2.05 2kswA9 ALA 59 H -0.08 0.22 -0.60 -0.55 8.40 7.40 2kswA9 ALA 59 HA -0.03 0.08 0.30 -0.75 4.34 3.93 2kswA9 ALA 59 HB3 -0.07 0.01 -0.10 -0.04 1.41 1.22 2kswA9 ILE 60 H -0.16 0.31 -0.38 -0.55 8.25 7.47 2kswA9 ILE 60 HA -0.18 0.13 0.35 -0.75 4.18 3.72 2kswA9 ILE 60 HB -0.29 0.10 0.15 -0.04 1.89 1.81 2kswA9 ILE 60 HG12 -1.03 0.01 -0.03 -0.04 1.49 0.41 2kswA9 ILE 60 HG13 -0.36 0.03 -0.06 -0.04 1.21 0.79 2kswA9 ILE 60 HG23 -0.48 -0.00 -0.09 -0.04 0.93 0.31 2kswA9 ILE 60 HD13 -0.63 -0.02 -0.12 -0.04 0.88 0.07 2kswA9 LYS 61 H -0.11 0.23 -0.10 -0.55 8.42 7.89 2kswA9 LYS 61 HA -0.04 0.08 0.41 -0.75 4.32 4.02 2kswA9 LYS 61 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.85 2kswA9 LYS 61 HB3 -0.06 -0.06 0.08 -0.04 1.79 1.71 2kswA9 LYS 61 HG2 -0.04 -0.10 0.01 -0.04 1.46 1.29 2kswA9 LYS 61 HG3 -0.04 0.23 -0.02 -0.04 1.46 1.59 2kswA9 LYS 61 HD2 -0.01 0.06 -0.39 -0.04 1.69 1.31 2kswA9 LYS 61 HD3 -0.02 -0.06 -0.07 -0.04 1.68 1.49 2kswA9 LYS 61 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.94 2kswA9 LYS 61 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.87 2kswA9 ASN 62 H -0.04 0.10 -0.69 -0.55 8.53 7.36 2kswA9 ASN 62 HA 0.01 0.00 0.43 -0.75 4.76 4.45 2kswA9 ASN 62 HB2 -0.01 0.01 0.09 -0.04 2.88 2.93 2kswA9 ASN 62 HB3 0.04 -0.06 -0.15 -0.04 2.79 2.57 2kswA9 ASN 62 HD21 -0.01 0.15 -0.19 -0.04 7.03 6.94 2kswA9 ASN 62 HD22 0.01 -0.09 -0.05 -0.04 7.74 7.56 2kswA9 ALA 63 H -0.02 0.30 -0.36 -0.55 8.40 7.77 2kswA9 ALA 63 HA -0.00 0.05 0.72 -0.75 4.34 4.36 2kswA9 ALA 63 HB3 -0.03 0.04 0.06 -0.04 1.41 1.43 2kswA9 PRO 64 HA -0.01 0.02 0.47 -0.51 4.44 4.41 2kswA9 PRO 64 HB2 -0.01 0.05 0.09 -0.04 2.28 2.37 2kswA9 PRO 64 HB3 -0.03 -0.02 0.14 -0.04 2.02 2.07 2kswA9 PRO 64 HG2 -0.03 -0.00 0.18 -0.04 2.03 2.14 2kswA9 PRO 64 HG3 -0.04 0.00 0.16 -0.04 2.03 2.11 2kswA9 PRO 64 HD2 -0.04 0.10 0.24 -0.04 3.68 3.94 2kswA9 PRO 64 HD3 -0.04 0.12 0.25 -0.04 3.65 3.95 2kswA9 ARG 65 H 0.01 0.13 0.25 -0.55 8.46 8.29 2kswA9 ARG 65 HA 0.06 0.05 0.38 -0.75 4.34 4.08 2kswA9 ARG 65 HB2 0.02 -0.04 0.13 -0.04 1.90 1.97 2kswA9 ARG 65 HB3 0.04 -0.02 0.02 -0.04 1.80 1.79 2kswA9 ARG 65 HG2 0.11 -0.03 0.02 -0.04 1.67 1.73 2kswA9 ARG 65 HG3 0.03 0.18 0.03 -0.04 1.67 1.87 2kswA9 ARG 65 HD2 0.03 -0.02 0.00 -0.04 3.22 3.19 2kswA9 ARG 65 HD3 0.07 -0.07 -0.01 -0.04 3.22 3.17 2kswA9 PRO 66 HA -0.00 0.14 0.25 -0.51 4.44 4.32 2kswA9 PRO 66 HB2 -0.01 -0.00 0.07 -0.04 2.28 2.30 2kswA9 PRO 66 HB3 -0.01 0.04 0.07 -0.04 2.02 2.07 2kswA9 PRO 66 HG2 0.01 0.01 0.06 -0.04 2.03 2.06 2kswA9 PRO 66 HG3 -0.02 0.03 0.07 -0.04 2.03 2.06 2kswA9 PRO 66 HD2 0.06 0.07 0.17 -0.04 3.68 3.93 2kswA9 PRO 66 HD3 0.04 0.17 0.16 -0.04 3.65 3.98