============================================================================= 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. PHE 12 1.000 -9.734 6.429 -12.416 -99.200 -91.000 PHE 53 1.000 1.627 -4.271 -8.875 -99.200 -91.000 TYR 67 0.840 8.853 -5.104 -1.815 -99.200 -91.000 HIS 76 0.900 -7.568 -0.118 -8.180 -99.200 -91.000 TYR 84 0.840 -19.019 8.360 12.165 -99.200 -91.000 HIS 96 0.900 1.199 31.042 8.631 -99.200 -91.000 HIS 97 0.900 4.592 36.870 3.712 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k25A12 GLY 1 HA2 -0.00 -0.01 0.12 -0.51 4.01 3.61 2k25A12 GLY 1 HA3 -0.00 -0.04 0.20 -0.51 4.01 3.66 2k25A12 SER 2 H -0.00 0.21 0.10 -0.55 8.46 8.22 2k25A12 SER 2 HA -0.00 0.11 0.91 -0.75 4.49 4.76 2k25A12 SER 2 HB3 -0.00 0.04 0.04 -0.04 3.93 3.97 2k25A12 SER 2 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.96 2k25A12 LEU 3 H -0.00 0.11 0.20 -0.55 8.37 8.13 2k25A12 LEU 3 HA -0.00 0.04 0.52 -0.75 4.35 4.15 2k25A12 LEU 3 HB3 0.00 -0.04 0.21 -0.04 1.64 1.77 2k25A12 LEU 3 HG -0.00 -0.12 0.21 -0.04 1.64 1.69 2k25A12 LEU 3 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.78 2k25A12 LEU 3 HD23 0.00 0.01 0.12 -0.04 0.89 0.98 2k25A12 LEU 3 HB2 -0.00 0.14 0.17 -0.04 1.64 1.90 2k25A12 VAL 4 H -0.01 0.17 0.25 -0.55 8.24 8.10 2k25A12 VAL 4 HA -0.01 0.18 0.94 -0.75 4.13 4.49 2k25A12 VAL 4 HB -0.01 0.06 0.08 -0.04 2.12 2.21 2k25A12 VAL 4 HG13 -0.00 0.03 -0.09 -0.04 0.97 0.87 2k25A12 VAL 4 HG23 -0.00 0.00 0.03 -0.04 0.95 0.94 2k25A12 PRO 5 HA -0.02 0.05 0.48 -0.51 4.44 4.43 2k25A12 PRO 5 HB3 -0.04 0.00 0.10 -0.04 2.02 2.04 2k25A12 PRO 5 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 2k25A12 PRO 5 HD3 -0.02 0.16 0.20 -0.04 3.65 3.96 2k25A12 PRO 5 HB2 -0.03 0.01 -0.03 -0.04 2.28 2.19 2k25A12 PRO 5 HG2 -0.02 0.02 0.09 -0.04 2.03 2.09 2k25A12 PRO 5 HD2 -0.01 0.09 0.25 -0.04 3.68 3.97 2k25A12 ARG 6 H -0.02 0.21 0.18 -0.55 8.46 8.28 2k25A12 ARG 6 HA -0.01 0.03 0.42 -0.75 4.34 4.02 2k25A12 ARG 6 HB3 -0.01 0.02 -0.15 -0.04 1.80 1.63 2k25A12 ARG 6 HG3 -0.01 -0.06 0.06 -0.04 1.67 1.62 2k25A12 ARG 6 HD3 -0.00 0.03 -0.07 -0.04 3.22 3.13 2k25A12 ARG 6 HB2 -0.01 0.23 0.03 -0.04 1.90 2.11 2k25A12 ARG 6 HG2 -0.01 -0.03 -0.27 -0.04 1.67 1.32 2k25A12 ARG 6 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.17 2k25A12 GLY 7 H -0.01 0.20 0.13 -0.55 8.43 8.21 2k25A12 GLY 7 HA2 -0.01 0.01 0.31 -0.51 4.01 3.82 2k25A12 GLY 7 HA3 -0.01 0.22 0.78 -0.51 4.01 4.49 2k25A12 SER 8 H -0.01 0.09 0.17 -0.55 8.46 8.16 2k25A12 SER 8 HA -0.01 0.19 0.73 -0.75 4.49 4.65 2k25A12 SER 8 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.93 2k25A12 SER 8 HB2 -0.01 -0.00 0.09 -0.04 3.95 3.99 2k25A12 MET 9 H -0.01 -0.01 0.09 -0.55 8.47 7.99 2k25A12 MET 9 HA -0.01 0.20 0.91 -0.75 4.52 4.87 2k25A12 MET 9 HB3 -0.01 -0.00 0.18 -0.04 2.03 2.16 2k25A12 MET 9 HG3 -0.01 0.07 0.06 -0.04 2.56 2.64 2k25A12 MET 9 HE3 -0.01 0.01 0.10 -0.04 2.10 2.16 2k25A12 MET 9 HB2 -0.01 -0.08 0.16 -0.04 2.15 2.17 2k25A12 MET 9 HG2 -0.01 -0.09 0.08 -0.04 2.63 2.57 2k25A12 GLN 10 H -0.01 0.21 0.17 -0.55 8.47 8.29 2k25A12 GLN 10 HA -0.03 0.19 0.85 -0.75 4.36 4.62 2k25A12 GLN 10 HB3 -0.04 0.02 -0.07 -0.04 2.02 1.89 2k25A12 GLN 10 HG3 -0.02 0.03 -0.35 -0.04 2.39 2.01 2k25A12 GLN 10 HE21 -0.03 -0.01 -0.08 -0.04 6.97 6.81 2k25A12 GLN 10 HE22 -0.04 -0.00 -0.07 -0.04 7.69 7.53 2k25A12 GLN 10 HB2 -0.02 -0.01 -0.00 -0.04 2.15 2.08 2k25A12 GLN 10 HG2 -0.03 0.11 -0.24 -0.04 2.40 2.19 2k25A12 ILE 11 H -0.05 0.16 0.26 -0.55 8.25 8.07 2k25A12 ILE 11 HA 0.04 0.17 0.71 -0.75 4.18 4.34 2k25A12 ILE 11 HB -0.00 0.06 -0.33 -0.04 1.89 1.57 2k25A12 ILE 11 HG13 0.02 0.07 0.09 -0.04 1.21 1.34 2k25A12 ILE 11 HG23 0.01 -0.06 -0.22 -0.04 0.93 0.62 2k25A12 ILE 11 HD13 -0.02 -0.06 -0.09 -0.04 0.88 0.67 2k25A12 ILE 11 HG12 0.06 -0.09 0.20 -0.04 1.49 1.62 2k25A12 PHE 12 H 0.17 0.23 0.23 -0.55 8.34 8.41 2k25A12 PHE 12 HA 0.04 0.16 0.93 -0.75 4.62 5.00 2k25A12 PHE 12 HB3 0.11 -0.02 0.01 -0.04 3.06 3.12 2k25A12 PHE 12 HD2 0.05 0.00 -0.08 -0.04 7.28 7.21 2k25A12 PHE 12 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 2k25A12 PHE 12 HZ 0.02 0.00 -0.03 -0.04 7.32 7.27 2k25A12 PHE 12 HB2 0.04 0.02 0.17 -0.04 3.15 3.34 2k25A12 VAL 13 H 0.10 0.24 0.22 -0.55 8.24 8.25 2k25A12 VAL 13 HA 0.36 0.23 0.96 -0.75 4.13 4.92 2k25A12 VAL 13 HB 0.06 0.17 0.17 -0.04 2.12 2.48 2k25A12 VAL 13 HG13 0.10 -0.08 -0.06 -0.04 0.97 0.90 2k25A12 VAL 13 HG23 0.04 0.06 -0.18 -0.04 0.95 0.83 2k25A12 LYS 14 H 0.34 0.14 0.14 -0.55 8.42 8.49 2k25A12 LYS 14 HA 0.06 0.29 0.99 -0.75 4.32 4.91 2k25A12 LYS 14 HB3 -0.10 0.11 -0.04 -0.04 1.79 1.72 2k25A12 LYS 14 HG3 -0.14 0.01 -0.10 -0.04 1.46 1.18 2k25A12 LYS 14 HD3 0.13 -0.03 -0.12 -0.04 1.68 1.62 2k25A12 LYS 14 HE3 0.04 0.07 -0.13 -0.04 2.99 2.93 2k25A12 LYS 14 HB2 -0.41 -0.05 0.05 -0.04 1.87 1.42 2k25A12 LYS 14 HG2 0.05 -0.09 -0.34 -0.04 1.46 1.04 2k25A12 LYS 14 HD2 0.12 0.16 -0.07 -0.04 1.69 1.85 2k25A12 LYS 14 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.84 2k25A12 THR 15 H 0.02 0.47 0.13 -0.55 8.28 8.35 2k25A12 THR 15 HA 0.03 0.18 0.56 -0.75 4.39 4.40 2k25A12 THR 15 HB 0.01 -0.08 0.06 -0.04 4.32 4.27 2k25A12 THR 15 HG23 0.02 0.01 -0.17 -0.04 1.22 1.05 2k25A12 LEU 16 H 0.01 0.08 0.06 -0.55 8.37 7.97 2k25A12 LEU 16 HA -0.01 0.22 0.50 -0.75 4.35 4.32 2k25A12 LEU 16 HB3 -0.00 0.10 0.05 -0.04 1.64 1.74 2k25A12 LEU 16 HG 0.01 0.09 -0.01 -0.04 1.64 1.69 2k25A12 LEU 16 HD13 0.01 -0.06 -0.01 -0.04 0.93 0.83 2k25A12 LEU 16 HD23 0.00 -0.00 0.06 -0.04 0.89 0.91 2k25A12 LEU 16 HB2 -0.00 -0.18 0.11 -0.04 1.64 1.53 2k25A12 THR 17 H 0.00 -0.12 0.00 -0.55 8.28 7.61 2k25A12 THR 17 HA -0.00 0.19 0.56 -0.75 4.39 4.38 2k25A12 THR 17 HB 0.00 -0.03 0.20 -0.04 4.32 4.45 2k25A12 THR 17 HG23 0.01 -0.09 -0.12 -0.04 1.22 0.98 2k25A12 GLY 18 H 0.00 -0.19 -0.31 -0.55 8.43 7.39 2k25A12 GLY 18 HA2 -0.00 0.09 0.15 -0.51 4.01 3.74 2k25A12 GLY 18 HA3 0.00 0.26 0.85 -0.51 4.01 4.62 2k25A12 LYS 19 H 0.01 -0.22 0.04 -0.55 8.42 7.70 2k25A12 LYS 19 HA 0.02 0.20 0.57 -0.75 4.32 4.35 2k25A12 LYS 19 HB3 0.01 0.02 -0.15 -0.04 1.79 1.64 2k25A12 LYS 19 HG3 0.01 0.03 -0.04 -0.04 1.46 1.42 2k25A12 LYS 19 HD3 0.01 -0.03 0.05 -0.04 1.68 1.67 2k25A12 LYS 19 HE3 0.01 0.08 -0.01 -0.04 2.99 3.02 2k25A12 LYS 19 HB2 0.01 -0.12 0.07 -0.04 1.87 1.79 2k25A12 LYS 19 HG2 0.01 0.05 -0.01 -0.04 1.46 1.47 2k25A12 LYS 19 HD2 0.01 -0.02 -0.12 -0.04 1.69 1.51 2k25A12 LYS 19 HE2 0.01 0.00 -0.04 -0.04 2.99 2.93 2k25A12 THR 20 H 0.01 0.21 0.17 -0.55 8.28 8.12 2k25A12 THR 20 HA 0.04 0.33 1.05 -0.75 4.39 5.06 2k25A12 THR 20 HB -0.04 -0.01 -0.03 -0.04 4.32 4.20 2k25A12 THR 20 HG23 0.11 0.03 -0.02 -0.04 1.22 1.31 2k25A12 ILE 21 H 0.01 0.37 0.17 -0.55 8.25 8.25 2k25A12 ILE 21 HA -0.03 0.19 0.88 -0.75 4.18 4.47 2k25A12 ILE 21 HB -0.01 0.05 -0.06 -0.04 1.89 1.83 2k25A12 ILE 21 HG13 0.01 0.02 -0.15 -0.04 1.21 1.05 2k25A12 ILE 21 HG23 0.00 0.00 -0.34 -0.04 0.93 0.55 2k25A12 ILE 21 HD13 0.03 -0.04 -0.33 -0.04 0.88 0.49 2k25A12 ILE 21 HG12 0.02 -0.02 -0.01 -0.04 1.49 1.43 2k25A12 THR 22 H -0.04 0.17 0.13 -0.55 8.28 7.99 2k25A12 THR 22 HA -0.08 0.20 0.69 -0.75 4.39 4.44 2k25A12 THR 22 HB -0.04 0.04 0.12 -0.04 4.32 4.40 2k25A12 THR 22 HG23 -0.07 -0.02 0.08 -0.04 1.22 1.17 2k25A12 LEU 23 H -0.03 0.19 0.18 -0.55 8.37 8.16 2k25A12 LEU 23 HA -0.02 0.15 0.83 -0.75 4.35 4.56 2k25A12 LEU 23 HB3 -0.01 0.06 -0.10 -0.04 1.64 1.55 2k25A12 LEU 23 HG 0.01 0.00 -0.08 -0.04 1.64 1.52 2k25A12 LEU 23 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2k25A12 LEU 23 HD23 0.00 0.10 -0.42 -0.04 0.89 0.54 2k25A12 LEU 23 HB2 -0.00 0.02 -0.05 -0.04 1.64 1.56 2k25A12 GLU 24 H -0.02 0.11 0.12 -0.55 8.60 8.27 2k25A12 GLU 24 HA -0.02 0.17 0.60 -0.75 4.29 4.29 2k25A12 GLU 24 HB3 -0.01 0.08 0.05 -0.04 1.99 2.07 2k25A12 GLU 24 HG3 -0.02 -0.02 -0.08 -0.04 2.34 2.18 2k25A12 GLU 24 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 2k25A12 GLU 24 HG2 -0.01 0.04 0.14 -0.04 2.34 2.47 2k25A12 VAL 25 H -0.02 0.18 0.11 -0.55 8.24 7.96 2k25A12 VAL 25 HA -0.03 0.19 0.84 -0.75 4.13 4.38 2k25A12 VAL 25 HB -0.03 -0.08 -0.11 -0.04 2.12 1.86 2k25A12 VAL 25 HG13 -0.04 0.04 -0.25 -0.04 0.97 0.68 2k25A12 VAL 25 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.87 2k25A12 GLU 26 H -0.03 0.26 0.13 -0.55 8.60 8.41 2k25A12 GLU 26 HA -0.02 0.15 0.45 -0.75 4.29 4.12 2k25A12 GLU 26 HB3 -0.01 -0.38 0.00 -0.04 1.99 1.56 2k25A12 GLU 26 HG3 -0.01 0.19 0.30 -0.04 2.34 2.78 2k25A12 GLU 26 HB2 -0.02 0.04 -0.44 -0.04 2.09 1.63 2k25A12 GLU 26 HG2 -0.01 -0.07 0.13 -0.04 2.34 2.35 2k25A12 PRO 27 HA -0.02 0.03 0.49 -0.51 4.44 4.44 2k25A12 PRO 27 HB3 -0.01 0.10 0.11 -0.04 2.02 2.17 2k25A12 PRO 27 HG3 -0.01 0.14 0.09 -0.04 2.03 2.21 2k25A12 PRO 27 HD3 -0.01 0.21 0.17 -0.04 3.65 3.98 2k25A12 PRO 27 HB2 -0.01 0.07 0.01 -0.04 2.28 2.31 2k25A12 PRO 27 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 2k25A12 PRO 27 HD2 -0.01 0.15 0.26 -0.04 3.68 4.04 2k25A12 SER 28 H -0.01 0.15 -0.12 -0.55 8.46 7.94 2k25A12 SER 28 HA -0.00 0.17 0.80 -0.75 4.49 4.70 2k25A12 SER 28 HB3 -0.00 0.06 0.08 -0.04 3.93 4.02 2k25A12 SER 28 HB2 -0.01 0.05 -0.03 -0.04 3.95 3.92 2k25A12 ASP 29 H -0.01 -0.02 -0.43 -0.55 8.40 7.39 2k25A12 ASP 29 HA -0.01 0.16 0.82 -0.75 4.63 4.84 2k25A12 ASP 29 HB3 -0.02 0.02 -0.03 -0.04 2.70 2.63 2k25A12 ASP 29 HB2 -0.01 -0.04 -0.05 -0.04 2.71 2.57 2k25A12 THR 30 H -0.01 0.20 0.06 -0.55 8.28 7.98 2k25A12 THR 30 HA -0.02 0.20 0.54 -0.75 4.39 4.36 2k25A12 THR 30 HB 0.00 -0.01 -0.28 -0.04 4.32 3.99 2k25A12 THR 30 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.08 2k25A12 ILE 31 H -0.03 0.29 0.07 -0.55 8.25 8.03 2k25A12 ILE 31 HA -0.02 0.08 0.30 -0.75 4.18 3.79 2k25A12 ILE 31 HB -0.02 0.01 0.05 -0.04 1.89 1.88 2k25A12 ILE 31 HG13 -0.03 0.00 -0.00 -0.04 1.21 1.14 2k25A12 ILE 31 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.78 2k25A12 ILE 31 HD13 -0.06 -0.01 0.02 -0.04 0.88 0.80 2k25A12 ILE 31 HG12 -0.03 0.11 -0.04 -0.04 1.49 1.48 2k25A12 GLU 32 H -0.01 0.01 -0.52 -0.55 8.60 7.53 2k25A12 GLU 32 HA -0.00 0.12 0.31 -0.75 4.29 3.96 2k25A12 GLU 32 HB3 -0.00 -0.09 0.01 -0.04 1.99 1.87 2k25A12 GLU 32 HG3 -0.00 0.03 0.00 -0.04 2.34 2.33 2k25A12 GLU 32 HB2 -0.00 0.03 0.02 -0.04 2.09 2.10 2k25A12 GLU 32 HG2 -0.00 0.03 -0.16 -0.04 2.34 2.17 2k25A12 ASN 33 H -0.01 0.13 -0.17 -0.55 8.53 7.93 2k25A12 ASN 33 HA -0.01 0.16 0.55 -0.75 4.76 4.71 2k25A12 ASN 33 HB3 -0.01 0.00 -0.00 -0.04 2.79 2.74 2k25A12 ASN 33 HD21 -0.01 -0.03 -0.28 -0.04 7.03 6.67 2k25A12 ASN 33 HD22 -0.01 0.05 -0.02 -0.04 7.74 7.72 2k25A12 ASN 33 HB2 -0.01 -0.04 0.08 -0.04 2.88 2.88 2k25A12 VAL 34 H -0.01 0.52 -0.13 -0.55 8.24 8.07 2k25A12 VAL 34 HA -0.01 -0.02 0.34 -0.75 4.13 3.69 2k25A12 VAL 34 HB -0.02 0.02 0.01 -0.04 2.12 2.09 2k25A12 VAL 34 HG13 -0.02 0.05 0.03 -0.04 0.97 0.99 2k25A12 VAL 34 HG23 -0.02 -0.00 -0.31 -0.04 0.95 0.58 2k25A12 LYS 35 H -0.01 0.52 -0.50 -0.55 8.42 7.88 2k25A12 LYS 35 HA -0.00 0.00 0.34 -0.75 4.32 3.90 2k25A12 LYS 35 HB3 -0.00 0.16 0.15 -0.04 1.79 2.05 2k25A12 LYS 35 HG3 -0.00 -0.05 -0.03 -0.04 1.46 1.34 2k25A12 LYS 35 HD3 0.00 -0.03 -0.07 -0.04 1.68 1.54 2k25A12 LYS 35 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 2k25A12 LYS 35 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.93 2k25A12 LYS 35 HG2 -0.00 0.04 0.11 -0.04 1.46 1.56 2k25A12 LYS 35 HD2 -0.00 -0.02 -0.56 -0.04 1.69 1.07 2k25A12 LYS 35 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 2k25A12 ALA 36 H -0.01 0.51 -0.51 -0.55 8.40 7.85 2k25A12 ALA 36 HA -0.00 0.02 0.48 -0.75 4.34 4.09 2k25A12 ALA 36 HB3 -0.01 0.04 0.13 -0.04 1.41 1.54 2k25A12 LYS 37 H -0.01 0.23 0.01 -0.55 8.42 8.10 2k25A12 LYS 37 HA -0.01 0.08 0.45 -0.75 4.32 4.09 2k25A12 LYS 37 HB3 -0.01 0.09 0.03 -0.04 1.79 1.86 2k25A12 LYS 37 HG3 -0.01 -0.10 0.08 -0.04 1.46 1.39 2k25A12 LYS 37 HD3 -0.02 0.12 -0.00 -0.04 1.68 1.74 2k25A12 LYS 37 HE3 -0.01 0.03 0.12 -0.04 2.99 3.09 2k25A12 LYS 37 HB2 -0.01 0.06 0.28 -0.04 1.87 2.17 2k25A12 LYS 37 HG2 -0.01 0.02 0.09 -0.04 1.46 1.52 2k25A12 LYS 37 HD2 -0.01 -0.18 0.09 -0.04 1.69 1.55 2k25A12 LYS 37 HE2 -0.01 0.34 0.27 -0.04 2.99 3.55 2k25A12 ILE 38 H -0.01 0.38 -0.07 -0.55 8.25 8.00 2k25A12 ILE 38 HA -0.01 0.17 0.54 -0.75 4.18 4.13 2k25A12 ILE 38 HB -0.00 0.01 0.02 -0.04 1.89 1.87 2k25A12 ILE 38 HG13 0.01 0.04 -0.06 -0.04 1.21 1.15 2k25A12 ILE 38 HG23 -0.00 0.11 0.03 -0.04 0.93 1.03 2k25A12 ILE 38 HD13 0.00 0.02 -0.18 -0.04 0.88 0.68 2k25A12 ILE 38 HG12 0.00 -0.12 0.08 -0.04 1.49 1.41 2k25A12 GLN 39 H -0.00 0.43 -0.32 -0.55 8.47 8.03 2k25A12 GLN 39 HA 0.00 -0.21 0.46 -0.75 4.36 3.85 2k25A12 GLN 39 HB3 0.00 -0.08 0.01 -0.04 2.02 1.91 2k25A12 GLN 39 HG3 0.00 0.19 -0.02 -0.04 2.39 2.52 2k25A12 GLN 39 HE21 0.00 0.02 -0.12 -0.04 6.97 6.84 2k25A12 GLN 39 HE22 0.00 -0.04 -0.05 -0.04 7.69 7.56 2k25A12 GLN 39 HB2 -0.00 0.15 0.37 -0.04 2.15 2.63 2k25A12 GLN 39 HG2 0.00 -0.10 -0.09 -0.04 2.40 2.17 2k25A12 ASP 40 H -0.00 0.40 -0.49 -0.55 8.40 7.76 2k25A12 ASP 40 HA 0.00 -0.04 0.51 -0.75 4.63 4.34 2k25A12 ASP 40 HB3 -0.00 0.03 -0.01 -0.04 2.70 2.67 2k25A12 ASP 40 HB2 -0.01 0.20 0.16 -0.04 2.71 3.03 2k25A12 LYS 41 H -0.00 0.25 -0.25 -0.55 8.42 7.86 2k25A12 LYS 41 HA -0.01 0.09 0.50 -0.75 4.32 4.15 2k25A12 LYS 41 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.74 2k25A12 LYS 41 HG3 -0.02 0.04 0.05 -0.04 1.46 1.49 2k25A12 LYS 41 HD3 -0.02 0.21 0.12 -0.04 1.68 1.95 2k25A12 LYS 41 HE3 -0.01 0.17 0.15 -0.04 2.99 3.25 2k25A12 LYS 41 HB2 -0.01 0.10 0.28 -0.04 1.87 2.20 2k25A12 LYS 41 HG2 -0.02 -0.36 0.17 -0.04 1.46 1.20 2k25A12 LYS 41 HD2 -0.01 -0.00 0.33 -0.04 1.69 1.97 2k25A12 LYS 41 HE2 -0.01 -0.09 -0.14 -0.04 2.99 2.71 2k25A12 GLU 42 H 0.00 0.27 0.09 -0.55 8.60 8.41 2k25A12 GLU 42 HA 0.01 0.21 0.75 -0.75 4.29 4.51 2k25A12 GLU 42 HB3 0.01 0.04 -0.13 -0.04 1.99 1.87 2k25A12 GLU 42 HG3 0.01 -0.24 0.03 -0.04 2.34 2.10 2k25A12 GLU 42 HB2 0.01 -0.00 -0.09 -0.04 2.09 1.97 2k25A12 GLU 42 HG2 0.01 0.04 0.02 -0.04 2.34 2.36 2k25A12 GLY 43 H 0.01 -0.01 0.18 -0.55 8.43 8.06 2k25A12 GLY 43 HA2 0.01 -0.00 0.50 -0.51 4.01 4.01 2k25A12 GLY 43 HA3 0.01 0.24 0.87 -0.51 4.01 4.62 2k25A12 ILE 44 H 0.01 -0.04 0.01 -0.55 8.25 7.68 2k25A12 ILE 44 HA 0.01 0.19 0.58 -0.75 4.18 4.20 2k25A12 ILE 44 HB 0.01 -0.03 0.08 -0.04 1.89 1.90 2k25A12 ILE 44 HG13 0.01 -0.07 -0.02 -0.04 1.21 1.09 2k25A12 ILE 44 HG23 0.01 0.01 -0.06 -0.04 0.93 0.84 2k25A12 ILE 44 HD13 0.01 0.06 -0.06 -0.04 0.88 0.85 2k25A12 ILE 44 HG12 0.01 -0.06 -0.11 -0.04 1.49 1.29 2k25A12 PRO 45 HA 0.00 0.17 0.46 -0.51 4.44 4.56 2k25A12 PRO 45 HB3 0.01 0.12 0.13 -0.04 2.02 2.23 2k25A12 PRO 45 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 2k25A12 PRO 45 HD3 0.01 0.37 0.31 -0.04 3.65 4.29 2k25A12 PRO 45 HB2 0.00 -0.16 0.05 -0.04 2.28 2.13 2k25A12 PRO 45 HG2 0.00 -0.11 0.13 -0.04 2.03 2.01 2k25A12 PRO 45 HD2 0.01 0.04 0.25 -0.04 3.68 3.93 2k25A12 PRO 46 HA 0.00 0.15 0.38 -0.51 4.44 4.46 2k25A12 PRO 46 HB3 -0.00 0.07 0.07 -0.04 2.02 2.11 2k25A12 PRO 46 HG3 -0.00 0.12 0.09 -0.04 2.03 2.20 2k25A12 PRO 46 HD3 0.00 0.26 0.23 -0.04 3.65 4.10 2k25A12 PRO 46 HB2 -0.00 0.01 -0.08 -0.04 2.28 2.17 2k25A12 PRO 46 HG2 0.00 0.00 0.04 -0.04 2.03 2.04 2k25A12 PRO 46 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 2k25A12 ASP 47 H 0.00 0.07 -0.27 -0.55 8.40 7.66 2k25A12 ASP 47 HA 0.00 0.11 0.37 -0.75 4.63 4.35 2k25A12 ASP 47 HB3 0.00 0.04 -0.02 -0.04 2.70 2.68 2k25A12 ASP 47 HB2 0.00 -0.04 0.02 -0.04 2.71 2.65 2k25A12 GLN 48 H 0.00 0.05 -0.35 -0.55 8.47 7.62 2k25A12 GLN 48 HA 0.00 0.21 0.78 -0.75 4.36 4.59 2k25A12 GLN 48 HB3 0.00 -0.02 0.02 -0.04 2.02 1.98 2k25A12 GLN 48 HG3 0.00 -0.13 -0.20 -0.04 2.39 2.02 2k25A12 GLN 48 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 2k25A12 GLN 48 HE22 0.00 0.02 -0.00 -0.04 7.69 7.67 2k25A12 GLN 48 HB2 0.00 0.03 -0.01 -0.04 2.15 2.13 2k25A12 GLN 48 HG2 0.00 0.04 -0.09 -0.04 2.40 2.31 2k25A12 GLN 49 H 0.00 0.27 -0.08 -0.55 8.47 8.12 2k25A12 GLN 49 HA 0.01 -0.17 0.24 -0.75 4.36 3.68 2k25A12 GLN 49 HB3 0.00 -0.05 0.02 -0.04 2.02 1.96 2k25A12 GLN 49 HG3 0.01 -0.25 -0.40 -0.04 2.39 1.72 2k25A12 GLN 49 HE21 0.00 -0.07 -0.11 -0.04 6.97 6.75 2k25A12 GLN 49 HE22 0.00 -0.07 -0.05 -0.04 7.69 7.53 2k25A12 GLN 49 HB2 0.01 0.11 -0.15 -0.04 2.15 2.07 2k25A12 GLN 49 HG2 0.01 0.04 -0.44 -0.04 2.40 1.97 2k25A12 ARG 50 H 0.01 -0.01 -0.06 -0.55 8.46 7.85 2k25A12 ARG 50 HA 0.01 0.17 0.46 -0.75 4.34 4.22 2k25A12 ARG 50 HB3 0.01 0.05 0.10 -0.04 1.80 1.92 2k25A12 ARG 50 HG3 0.03 -0.12 -0.07 -0.04 1.67 1.46 2k25A12 ARG 50 HD3 0.02 0.02 -0.02 -0.04 3.22 3.19 2k25A12 ARG 50 HB2 0.01 0.01 0.05 -0.04 1.90 1.93 2k25A12 ARG 50 HG2 0.01 -0.00 0.04 -0.04 1.67 1.68 2k25A12 ARG 50 HD2 0.02 -0.02 0.05 -0.04 3.22 3.23 2k25A12 LEU 51 H 0.01 0.23 0.18 -0.55 8.37 8.25 2k25A12 LEU 51 HA 0.02 0.14 0.94 -0.75 4.35 4.70 2k25A12 LEU 51 HB3 -0.00 -0.05 -0.10 -0.04 1.64 1.45 2k25A12 LEU 51 HG -0.01 -0.04 -0.09 -0.04 1.64 1.46 2k25A12 LEU 51 HD13 -0.00 0.07 -0.43 -0.04 0.93 0.52 2k25A12 LEU 51 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.67 2k25A12 LEU 51 HB2 -0.01 0.05 0.06 -0.04 1.64 1.70 2k25A12 ILE 52 H 0.05 0.29 0.08 -0.55 8.25 8.12 2k25A12 ILE 52 HA 0.06 0.23 0.88 -0.75 4.18 4.60 2k25A12 ILE 52 HB 0.11 0.30 0.23 -0.04 1.89 2.49 2k25A12 ILE 52 HG13 0.04 0.05 -0.15 -0.04 1.21 1.11 2k25A12 ILE 52 HG23 0.10 -0.04 -0.18 -0.04 0.93 0.77 2k25A12 ILE 52 HD13 0.04 0.05 -0.34 -0.04 0.88 0.59 2k25A12 ILE 52 HG12 0.05 -0.01 -0.09 -0.04 1.49 1.40 2k25A12 PHE 53 H 0.11 0.98 0.21 -0.55 8.34 9.09 2k25A12 PHE 53 HA -0.04 0.13 1.04 -0.75 4.62 5.00 2k25A12 PHE 53 HB3 -0.04 0.06 0.07 -0.04 3.06 3.11 2k25A12 PHE 53 HD2 -0.04 -0.01 0.04 -0.04 7.28 7.24 2k25A12 PHE 53 HE2 -0.01 -0.02 0.02 -0.04 7.38 7.33 2k25A12 PHE 53 HZ -0.01 -0.02 0.04 -0.04 7.32 7.29 2k25A12 PHE 53 HB2 -0.05 -0.02 -0.07 -0.04 3.15 2.97 2k25A12 ALA 54 H -0.02 0.25 0.18 -0.55 8.40 8.27 2k25A12 ALA 54 HA -0.18 0.06 0.36 -0.75 4.34 3.84 2k25A12 ALA 54 HB3 -0.70 0.07 0.09 -0.04 1.41 0.82 2k25A12 GLY 55 H -0.04 0.04 -0.41 -0.55 8.43 7.48 2k25A12 GLY 55 HA2 -0.01 -0.00 0.24 -0.51 4.01 3.73 2k25A12 GLY 55 HA3 -0.05 0.16 0.56 -0.51 4.01 4.18 2k25A12 LYS 56 H -0.12 0.43 -0.63 -0.55 8.42 7.55 2k25A12 LYS 56 HA -0.02 0.12 0.84 -0.75 4.32 4.51 2k25A12 LYS 56 HB3 -0.11 0.05 0.04 -0.04 1.79 1.73 2k25A12 LYS 56 HG3 0.02 0.03 -0.36 -0.04 1.46 1.11 2k25A12 LYS 56 HD3 -0.15 0.02 -0.00 -0.04 1.68 1.51 2k25A12 LYS 56 HE3 0.07 0.01 -0.08 -0.04 2.99 2.95 2k25A12 LYS 56 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.86 2k25A12 LYS 56 HG2 -0.02 0.06 0.09 -0.04 1.46 1.55 2k25A12 LYS 56 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.60 2k25A12 LYS 56 HE2 0.20 -0.07 -0.09 -0.04 2.99 2.99 2k25A12 GLN 57 H 0.00 0.15 0.22 -0.55 8.47 8.29 2k25A12 GLN 57 HA 0.03 0.29 1.00 -0.75 4.36 4.92 2k25A12 GLN 57 HB3 0.01 -0.06 0.16 -0.04 2.02 2.09 2k25A12 GLN 57 HG3 0.01 0.09 0.28 -0.04 2.39 2.73 2k25A12 GLN 57 HE21 0.01 -0.02 0.03 -0.04 6.97 6.94 2k25A12 GLN 57 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 2k25A12 GLN 57 HB2 0.01 -0.02 0.10 -0.04 2.15 2.21 2k25A12 GLN 57 HG2 0.01 -0.01 -0.13 -0.04 2.40 2.23 2k25A12 LEU 58 H 0.01 0.30 0.23 -0.55 8.37 8.36 2k25A12 LEU 58 HA -0.01 0.20 0.91 -0.75 4.35 4.69 2k25A12 LEU 58 HB3 -0.07 0.05 -0.07 -0.04 1.64 1.52 2k25A12 LEU 58 HG -0.04 0.03 -0.09 -0.04 1.64 1.50 2k25A12 LEU 58 HD13 -0.15 0.03 -0.10 -0.04 0.93 0.67 2k25A12 LEU 58 HD23 0.03 0.03 -0.18 -0.04 0.89 0.73 2k25A12 LEU 58 HB2 -0.12 -0.16 0.13 -0.04 1.64 1.44 2k25A12 GLU 59 H -0.04 -0.05 0.19 -0.55 8.60 8.15 2k25A12 GLU 59 HA -0.01 0.22 0.74 -0.75 4.29 4.49 2k25A12 GLU 59 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 2k25A12 GLU 59 HG3 0.01 -0.12 -0.63 -0.04 2.34 1.56 2k25A12 GLU 59 HB2 0.02 -0.07 0.03 -0.04 2.09 2.02 2k25A12 GLU 59 HG2 0.00 0.15 -0.12 -0.04 2.34 2.33 2k25A12 ASP 60 H -0.00 -0.06 0.18 -0.55 8.40 7.97 2k25A12 ASP 60 HA 0.04 0.07 0.37 -0.75 4.63 4.36 2k25A12 ASP 60 HB3 0.11 -0.02 -0.03 -0.04 2.70 2.72 2k25A12 ASP 60 HB2 0.15 0.01 0.15 -0.04 2.71 2.98 2k25A12 GLY 61 H 0.04 0.14 0.08 -0.55 8.43 8.15 2k25A12 GLY 61 HA2 -0.01 0.21 0.92 -0.51 4.01 4.62 2k25A12 GLY 61 HA3 0.01 0.04 0.38 -0.51 4.01 3.93 2k25A12 ARG 62 H 0.02 0.29 -0.09 -0.55 8.46 8.13 2k25A12 ARG 62 HA 0.05 0.21 0.89 -0.75 4.34 4.73 2k25A12 ARG 62 HB3 0.11 -0.05 0.05 -0.04 1.80 1.87 2k25A12 ARG 62 HG3 0.21 0.06 -0.14 -0.04 1.67 1.75 2k25A12 ARG 62 HD3 0.05 0.01 0.03 -0.04 3.22 3.27 2k25A12 ARG 62 HB2 0.30 0.04 -0.10 -0.04 1.90 2.10 2k25A12 ARG 62 HG2 0.12 -0.15 -0.58 -0.04 1.67 1.01 2k25A12 ARG 62 HD2 0.04 0.04 -0.04 -0.04 3.22 3.22 2k25A12 THR 63 H 0.04 0.16 0.13 -0.55 8.28 8.06 2k25A12 THR 63 HA 0.00 0.10 0.42 -0.75 4.39 4.15 2k25A12 THR 63 HB 0.00 0.21 -0.03 -0.04 4.32 4.46 2k25A12 THR 63 HG23 0.01 0.00 -0.04 -0.04 1.22 1.15 2k25A12 LEU 64 H -0.02 0.28 0.10 -0.55 8.37 8.19 2k25A12 LEU 64 HA -0.02 0.04 0.33 -0.75 4.35 3.95 2k25A12 LEU 64 HB3 -0.05 0.30 0.07 -0.04 1.64 1.91 2k25A12 LEU 64 HG -0.04 0.21 0.14 -0.04 1.64 1.90 2k25A12 LEU 64 HD13 -0.06 -0.04 -0.12 -0.04 0.93 0.67 2k25A12 LEU 64 HD23 -0.10 -0.00 -0.09 -0.04 0.89 0.65 2k25A12 LEU 64 HB2 -0.03 -0.07 0.12 -0.04 1.64 1.61 2k25A12 SER 65 H 0.00 0.34 -0.01 -0.55 8.46 8.24 2k25A12 SER 65 HA 0.01 0.15 0.48 -0.75 4.49 4.37 2k25A12 SER 65 HB3 0.00 0.01 -0.01 -0.04 3.93 3.89 2k25A12 SER 65 HB2 -0.00 -0.05 0.11 -0.04 3.95 3.96 2k25A12 GLU 66 H 0.03 0.00 -0.40 -0.55 8.60 7.68 2k25A12 GLU 66 HA 0.00 0.14 0.50 -0.75 4.29 4.19 2k25A12 GLU 66 HB3 0.03 0.05 -0.01 -0.04 1.99 2.02 2k25A12 GLU 66 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 2k25A12 GLU 66 HB2 0.05 -0.12 0.18 -0.04 2.09 2.16 2k25A12 GLU 66 HG2 0.00 0.08 0.05 -0.04 2.34 2.44 2k25A12 TYR 67 H 0.13 0.61 -0.10 -0.55 8.29 8.37 2k25A12 TYR 67 HA -0.00 0.16 0.63 -0.75 4.56 4.59 2k25A12 TYR 67 HB3 -0.02 -0.07 -0.06 -0.04 2.98 2.79 2k25A12 TYR 67 HD2 0.01 -0.03 -0.04 -0.04 7.15 7.05 2k25A12 TYR 67 HE2 0.02 -0.02 -0.01 -0.04 6.85 6.79 2k25A12 TYR 67 HB2 -0.01 -0.01 -0.08 -0.04 3.06 2.92 2k25A12 ASN 68 H 0.06 0.07 -0.62 -0.55 8.53 7.49 2k25A12 ASN 68 HA 0.03 0.02 0.30 -0.75 4.76 4.35 2k25A12 ASN 68 HB3 0.04 0.15 0.09 -0.04 2.79 3.03 2k25A12 ASN 68 HD21 0.01 0.06 0.04 -0.04 7.03 7.10 2k25A12 ASN 68 HD22 0.01 -0.05 0.03 -0.04 7.74 7.69 2k25A12 ASN 68 HB2 0.00 0.00 -0.27 -0.04 2.88 2.57 2k25A12 ILE 69 H 0.10 0.00 -0.47 -0.55 8.25 7.33 2k25A12 ILE 69 HA 0.04 0.17 0.62 -0.75 4.18 4.25 2k25A12 ILE 69 HB -0.20 -0.03 -0.04 -0.04 1.89 1.58 2k25A12 ILE 69 HG13 -0.12 -0.12 -0.28 -0.04 1.21 0.65 2k25A12 ILE 69 HG23 0.11 0.04 -0.13 -0.04 0.93 0.91 2k25A12 ILE 69 HD13 -0.20 0.00 -0.15 -0.04 0.88 0.48 2k25A12 ILE 69 HG12 0.03 -0.02 -0.05 -0.04 1.49 1.41 2k25A12 GLN 70 H -0.19 0.23 0.08 -0.55 8.47 8.05 2k25A12 GLN 70 HA -0.11 0.09 0.90 -0.75 4.36 4.49 2k25A12 GLN 70 HB3 -0.04 -0.04 -0.05 -0.04 2.02 1.85 2k25A12 GLN 70 HG3 0.00 0.10 -0.31 -0.04 2.39 2.14 2k25A12 GLN 70 HE21 0.01 0.05 -0.08 -0.04 6.97 6.92 2k25A12 GLN 70 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.63 2k25A12 GLN 70 HB2 -0.00 0.04 0.09 -0.04 2.15 2.24 2k25A12 GLN 70 HG2 -0.02 0.01 -0.11 -0.04 2.40 2.23 2k25A12 LYS 71 H -0.15 0.15 0.05 -0.55 8.42 7.91 2k25A12 LYS 71 HA -0.30 0.27 0.80 -0.75 4.32 4.34 2k25A12 LYS 71 HB3 -0.19 0.04 0.06 -0.04 1.79 1.66 2k25A12 LYS 71 HG3 -0.23 0.03 -0.14 -0.04 1.46 1.08 2k25A12 LYS 71 HD3 -1.03 0.22 -0.19 -0.04 1.68 0.64 2k25A12 LYS 71 HE3 -0.47 -0.08 -0.29 -0.04 2.99 2.11 2k25A12 LYS 71 HB2 -0.15 -0.00 -0.04 -0.04 1.87 1.63 2k25A12 LYS 71 HG2 -0.30 -0.08 -0.38 -0.04 1.46 0.66 2k25A12 LYS 71 HD2 -0.48 0.01 -0.11 -0.04 1.69 1.06 2k25A12 LYS 71 HE2 -1.65 0.06 -0.16 -0.04 2.99 1.20 2k25A12 GLU 72 H -0.08 0.05 -0.08 -0.55 8.60 7.95 2k25A12 GLU 72 HA -0.03 0.13 0.45 -0.75 4.29 4.08 2k25A12 GLU 72 HB3 -0.03 -0.07 0.05 -0.04 1.99 1.90 2k25A12 GLU 72 HG3 -0.02 0.04 -0.01 -0.04 2.34 2.31 2k25A12 GLU 72 HB2 -0.01 0.09 0.14 -0.04 2.09 2.27 2k25A12 GLU 72 HG2 -0.03 -0.07 0.04 -0.04 2.34 2.24 2k25A12 SER 73 H -0.02 0.61 -0.36 -0.55 8.46 8.14 2k25A12 SER 73 HA 0.02 0.13 0.53 -0.75 4.49 4.41 2k25A12 SER 73 HB3 0.03 -0.09 -0.13 -0.04 3.93 3.70 2k25A12 SER 73 HB2 0.02 0.13 -0.13 -0.04 3.95 3.93 2k25A12 THR 74 H 0.02 0.17 0.03 -0.55 8.28 7.95 2k25A12 THR 74 HA 0.01 0.17 0.98 -0.75 4.39 4.79 2k25A12 THR 74 HB -0.02 -0.03 0.13 -0.04 4.32 4.36 2k25A12 THR 74 HG23 0.09 0.04 0.02 -0.04 1.22 1.33 2k25A12 LEU 75 H -0.11 0.34 0.21 -0.55 8.37 8.27 2k25A12 LEU 75 HA -0.23 0.17 1.05 -0.75 4.35 4.58 2k25A12 LEU 75 HB3 -0.07 -0.01 -0.05 -0.04 1.64 1.47 2k25A12 LEU 75 HG -0.13 -0.07 -0.04 -0.04 1.64 1.36 2k25A12 LEU 75 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 2k25A12 LEU 75 HD23 -0.02 -0.01 0.10 -0.04 0.89 0.92 2k25A12 LEU 75 HB2 -0.09 -0.00 -0.00 -0.04 1.64 1.51 2k25A12 HIS 76 H -0.18 0.41 0.24 -0.55 8.41 8.34 2k25A12 HIS 76 HA 0.05 0.09 1.08 -0.75 4.63 5.09 2k25A12 HIS 76 HB3 0.04 0.16 0.23 -0.04 3.20 3.59 2k25A12 HIS 76 HD2 0.04 -0.02 0.01 -0.04 6.97 6.95 2k25A12 HIS 76 HE1 0.05 0.02 -0.18 -0.04 7.75 7.60 2k25A12 HIS 76 HB2 0.04 0.02 0.23 -0.04 3.26 3.51 2k25A12 LEU 77 H 0.07 0.21 -0.01 -0.55 8.37 8.09 2k25A12 LEU 77 HA 0.05 0.20 0.97 -0.75 4.35 4.82 2k25A12 LEU 77 HB3 0.02 -0.19 0.02 -0.04 1.64 1.45 2k25A12 LEU 77 HG 0.02 -0.00 0.09 -0.04 1.64 1.71 2k25A12 LEU 77 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 2k25A12 LEU 77 HD23 -0.01 -0.00 -0.19 -0.04 0.89 0.65 2k25A12 LEU 77 HB2 0.01 0.20 -0.01 -0.04 1.64 1.80 2k25A12 VAL 78 H 0.04 0.28 0.04 -0.55 8.24 8.05 2k25A12 VAL 78 HA 0.02 0.16 0.66 -0.75 4.13 4.21 2k25A12 VAL 78 HB 0.03 -0.16 -0.15 -0.04 2.12 1.79 2k25A12 VAL 78 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 2k25A12 VAL 78 HG23 0.05 0.08 -0.54 -0.04 0.95 0.50 2k25A12 LEU 79 H 0.01 0.20 0.06 -0.55 8.37 8.09 2k25A12 LEU 79 HA 0.01 0.10 0.76 -0.75 4.35 4.46 2k25A12 LEU 79 HB3 0.00 0.01 0.06 -0.04 1.64 1.67 2k25A12 LEU 79 HG -0.00 0.08 -0.21 -0.04 1.64 1.47 2k25A12 LEU 79 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.93 2k25A12 LEU 79 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 2k25A12 LEU 79 HB2 0.00 0.02 -0.16 -0.04 1.64 1.46 2k25A12 ARG 80 H 0.00 0.19 0.16 -0.55 8.46 8.25 2k25A12 ARG 80 HA -0.00 -0.14 0.34 -0.75 4.34 3.79 2k25A12 ARG 80 HB3 -0.01 0.01 0.07 -0.04 1.80 1.84 2k25A12 ARG 80 HG3 -0.01 0.02 -0.03 -0.04 1.67 1.61 2k25A12 ARG 80 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.07 2k25A12 ARG 80 HB2 -0.00 0.04 0.14 -0.04 1.90 2.04 2k25A12 ARG 80 HG2 -0.01 0.02 -0.28 -0.04 1.67 1.36 2k25A12 ARG 80 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2k25A12 LEU 81 H 0.00 -0.17 0.08 -0.55 8.37 7.74 2k25A12 LEU 81 HA -0.00 0.21 0.69 -0.75 4.35 4.49 2k25A12 LEU 81 HB3 0.01 0.10 0.11 -0.04 1.64 1.82 2k25A12 LEU 81 HG 0.01 0.12 -0.06 -0.04 1.64 1.67 2k25A12 LEU 81 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.79 2k25A12 LEU 81 HD23 0.01 -0.04 -0.06 -0.04 0.89 0.76 2k25A12 LEU 81 HB2 0.01 -0.32 0.19 -0.04 1.64 1.48 2k25A12 ARG 82 H -0.02 0.18 0.18 -0.55 8.46 8.24 2k25A12 ARG 82 HA -0.02 0.20 0.89 -0.75 4.34 4.66 2k25A12 ARG 82 HB3 -0.04 -0.03 0.01 -0.04 1.80 1.70 2k25A12 ARG 82 HG3 -0.04 0.04 -0.07 -0.04 1.67 1.55 2k25A12 ARG 82 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2k25A12 ARG 82 HB2 -0.02 -0.05 -0.22 -0.04 1.90 1.56 2k25A12 ARG 82 HG2 -0.04 -0.03 -0.06 -0.04 1.67 1.50 2k25A12 ARG 82 HD2 -0.01 0.05 0.07 -0.04 3.22 3.28 2k25A12 GLY 83 H -0.06 -0.03 0.15 -0.55 8.43 7.94 2k25A12 GLY 83 HA2 -0.27 0.09 0.43 -0.51 4.01 3.75 2k25A12 GLY 83 HA3 -0.18 -0.01 0.42 -0.51 4.01 3.73 2k25A12 TYR 84 H -0.31 0.04 0.15 -0.55 8.29 7.62 2k25A12 TYR 84 HA 0.00 0.17 0.60 -0.75 4.56 4.57 2k25A12 TYR 84 HB3 0.00 0.04 0.07 -0.04 2.98 3.05 2k25A12 TYR 84 HD2 0.00 0.05 -0.02 -0.04 7.15 7.14 2k25A12 TYR 84 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 2k25A12 TYR 84 HB2 0.00 -0.01 0.04 -0.04 3.06 3.05 2k25A12 ALA 85 H 0.13 0.23 0.17 -0.55 8.40 8.39 2k25A12 ALA 85 HA 0.06 0.11 0.55 -0.75 4.34 4.30 2k25A12 ALA 85 HB3 0.04 -0.00 -0.13 -0.04 1.41 1.27 2k25A12 ASP 86 H 0.03 0.47 0.24 -0.55 8.40 8.58 2k25A12 ASP 86 HA 0.01 0.07 0.53 -0.75 4.63 4.49 2k25A12 ASP 86 HB3 0.01 0.06 -0.11 -0.04 2.70 2.61 2k25A12 ASP 86 HB2 0.01 -0.04 -0.34 -0.04 2.71 2.30 2k25A12 LEU 87 H 0.01 0.07 0.13 -0.55 8.37 8.03 2k25A12 LEU 87 HA 0.00 0.13 0.29 -0.75 4.35 4.02 2k25A12 LEU 87 HB3 0.00 0.03 0.07 -0.04 1.64 1.70 2k25A12 LEU 87 HG 0.00 0.16 0.13 -0.04 1.64 1.88 2k25A12 LEU 87 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.84 2k25A12 LEU 87 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 2k25A12 LEU 87 HB2 0.00 -0.06 0.15 -0.04 1.64 1.69 2k25A12 ARG 88 H 0.00 0.23 0.18 -0.55 8.46 8.33 2k25A12 ARG 88 HA 0.01 0.08 0.35 -0.75 4.34 4.03 2k25A12 ARG 88 HB3 0.00 -0.14 -0.02 -0.04 1.80 1.60 2k25A12 ARG 88 HG3 0.00 -0.12 0.11 -0.04 1.67 1.62 2k25A12 ARG 88 HD3 0.01 -0.03 0.08 -0.04 3.22 3.24 2k25A12 ARG 88 HB2 0.00 0.09 -0.11 -0.04 1.90 1.84 2k25A12 ARG 88 HG2 0.01 0.13 0.19 -0.04 1.67 1.96 2k25A12 ARG 88 HD2 0.00 -0.06 0.00 -0.04 3.22 3.12 2k25A12 GLU 89 H 0.01 0.11 0.03 -0.55 8.60 8.20 2k25A12 GLU 89 HA 0.01 0.20 0.57 -0.75 4.29 4.31 2k25A12 GLU 89 HB3 0.01 -0.01 0.15 -0.04 1.99 2.10 2k25A12 GLU 89 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 2k25A12 GLU 89 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 2k25A12 GLU 89 HG2 0.01 -0.04 0.05 -0.04 2.34 2.31 2k25A12 ASP 90 H 0.00 0.43 -0.69 -0.55 8.40 7.60 2k25A12 ASP 90 HA 0.00 0.05 0.20 -0.75 4.63 4.13 2k25A12 ASP 90 HB3 0.00 -0.01 0.02 -0.04 2.70 2.67 2k25A12 ASP 90 HB2 0.01 0.12 0.11 -0.04 2.71 2.91 2k25A12 PRO 91 HA -0.00 0.06 0.31 -0.51 4.44 4.30 2k25A12 PRO 91 HB3 -0.00 -0.01 0.04 -0.04 2.02 2.01 2k25A12 PRO 91 HG3 -0.00 -0.02 -0.05 -0.04 2.03 1.92 2k25A12 PRO 91 HD3 0.00 -0.00 -0.17 -0.04 3.65 3.44 2k25A12 PRO 91 HB2 -0.00 -0.06 0.19 -0.04 2.28 2.37 2k25A12 PRO 91 HG2 -0.00 0.09 0.06 -0.04 2.03 2.13 2k25A12 PRO 91 HD2 -0.00 0.12 0.01 -0.04 3.68 3.77 2k25A12 ASP 92 H -0.00 0.62 0.29 -0.55 8.40 8.76 2k25A12 ASP 92 HA -0.01 -0.07 0.37 -0.75 4.63 4.17 2k25A12 ASP 92 HB3 -0.01 0.09 -0.23 -0.04 2.70 2.50 2k25A12 ASP 92 HB2 -0.01 0.02 -0.66 -0.04 2.71 2.02 2k25A12 ARG 93 H -0.01 0.05 0.11 -0.55 8.46 8.05 2k25A12 ARG 93 HA -0.02 -0.04 0.43 -0.75 4.34 3.95 2k25A12 ARG 93 HB3 -0.02 -0.05 0.14 -0.04 1.80 1.83 2k25A12 ARG 93 HG3 -0.02 0.03 0.10 -0.04 1.67 1.73 2k25A12 ARG 93 HD3 -0.03 0.10 -0.00 -0.04 3.22 3.25 2k25A12 ARG 93 HB2 -0.03 0.09 0.06 -0.04 1.90 1.98 2k25A12 ARG 93 HG2 -0.02 -0.06 0.11 -0.04 1.67 1.66 2k25A12 ARG 93 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 2k25A12 GLN 94 H -0.03 -0.00 0.23 -0.55 8.47 8.12 2k25A12 GLN 94 HA -0.04 0.11 0.37 -0.75 4.36 4.05 2k25A12 GLN 94 HB3 -0.03 0.05 0.16 -0.04 2.02 2.17 2k25A12 GLN 94 HG3 -0.13 -0.00 -0.13 -0.04 2.39 2.08 2k25A12 GLN 94 HE21 -0.04 -0.01 -0.02 -0.04 6.97 6.86 2k25A12 GLN 94 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 2k25A12 GLN 94 HB2 -0.10 -0.05 0.08 -0.04 2.15 2.03 2k25A12 GLN 94 HG2 -0.06 -0.08 0.09 -0.04 2.40 2.31 2k25A12 ASP 95 H -0.10 0.13 0.06 -0.55 8.40 7.94 2k25A12 ASP 95 HA -0.19 -0.01 0.46 -0.75 4.63 4.13 2k25A12 ASP 95 HB3 -0.06 0.24 0.04 -0.04 2.70 2.88 2k25A12 ASP 95 HB2 -0.04 -0.04 0.02 -0.04 2.71 2.61 2k25A12 HIS 96 H -0.28 0.24 0.18 -0.55 8.41 8.00 2k25A12 HIS 96 HA 0.04 0.18 0.68 -0.75 4.63 4.78 2k25A12 HIS 96 HB3 0.02 0.09 -0.08 -0.04 3.20 3.18 2k25A12 HIS 96 HD2 0.06 0.05 -0.30 -0.04 6.97 6.73 2k25A12 HIS 96 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 2k25A12 HIS 96 HB2 0.03 -0.07 0.12 -0.04 3.26 3.30 2k25A12 HIS 97 H 0.19 0.11 0.02 -0.55 8.41 8.19 2k25A12 HIS 97 HA 0.10 0.07 0.46 -0.75 4.63 4.51 2k25A12 HIS 97 HB3 0.04 -0.04 0.06 -0.04 3.20 3.21 2k25A12 HIS 97 HD2 0.02 -0.04 0.03 -0.04 6.97 6.93 2k25A12 HIS 97 HE1 0.02 -0.05 0.01 -0.04 7.75 7.69 2k25A12 HIS 97 HB2 0.06 0.16 -0.11 -0.04 3.26 3.33 2k25A12 PRO 98 HA -0.08 0.10 0.43 -0.51 4.44 4.38 2k25A12 PRO 98 HB3 -0.08 0.03 0.12 -0.04 2.02 2.05 2k25A12 PRO 98 HG3 -0.15 0.04 0.04 -0.04 2.03 1.92 2k25A12 PRO 98 HD3 -0.08 0.03 0.11 -0.04 3.65 3.66 2k25A12 PRO 98 HB2 -0.08 -0.01 0.09 -0.04 2.28 2.24 2k25A12 PRO 98 HG2 -0.07 0.05 -0.02 -0.04 2.03 1.95 2k25A12 PRO 98 HD2 0.05 0.14 0.09 -0.04 3.68 3.93 2k25A12 GLY 99 H -0.08 0.05 0.05 -0.55 8.43 7.91 2k25A12 GLY 99 HA2 -0.07 -0.04 0.39 -0.51 4.01 3.78 2k25A12 GLY 99 HA3 -0.13 0.24 0.83 -0.51 4.01 4.44 2k25A12 SER 100 H -0.04 0.25 0.23 -0.55 8.46 8.35 2k25A12 SER 100 HA -0.03 0.16 0.57 -0.75 4.49 4.43 2k25A12 SER 100 HB3 -0.02 -0.05 0.12 -0.04 3.93 3.93 2k25A12 SER 100 HB2 -0.03 -0.03 -0.05 -0.04 3.95 3.80 2k25A12 GLY 101 H -0.02 0.13 0.07 -0.55 8.43 8.07 2k25A12 GLY 101 HA2 -0.01 -0.01 0.40 -0.51 4.01 3.88 2k25A12 GLY 101 HA3 -0.01 0.22 0.89 -0.51 4.01 4.59 2k25A12 ALA 102 H -0.01 0.27 0.16 -0.55 8.40 8.28 2k25A12 ALA 102 HA -0.01 0.05 0.42 -0.75 4.34 4.05 2k25A12 ALA 102 HB3 -0.01 0.03 -0.11 -0.04 1.41 1.28 2k25A12 GLN 103 H -0.00 0.15 0.06 -0.55 8.47 8.12 2k25A12 GLN 103 HA -0.00 0.13 0.31 -0.75 4.36 4.04 2k25A12 GLN 103 HB3 -0.00 0.02 0.10 -0.04 2.02 2.09 2k25A12 GLN 103 HG3 -0.00 0.02 0.06 -0.04 2.39 2.43 2k25A12 GLN 103 HE21 -0.00 -0.00 0.03 -0.04 6.97 6.95 2k25A12 GLN 103 HE22 -0.00 0.01 0.02 -0.04 7.69 7.67 2k25A12 GLN 103 HB2 -0.00 0.01 0.08 -0.04 2.15 2.19 2k25A12 GLN 103 HG2 -0.00 0.01 0.05 -0.04 2.40 2.42