============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 22 0.900 16.818 0.677 -13.329 -99.200 -91.000 PHE 27 1.000 6.252 2.380 -5.201 -99.200 -91.000 TYR 61 0.840 14.766 2.030 1.562 -99.200 -91.000 TYR 65 0.840 1.277 0.154 0.751 -99.200 -91.000 HIS 73 0.900 -15.357 -6.657 10.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kpnA12 MET 1 HA 0.00 -0.12 0.16 -0.75 4.52 3.81 2kpnA12 MET 1 HB2 0.00 0.03 -0.01 -0.04 2.15 2.13 2kpnA12 MET 1 HB3 0.00 -0.07 -0.18 -0.04 2.03 1.74 2kpnA12 MET 1 HG2 0.00 -0.01 -0.02 -0.04 2.63 2.56 2kpnA12 MET 1 HG3 0.00 0.02 0.00 -0.04 2.56 2.54 2kpnA12 MET 1 HE3 0.00 0.00 -0.02 -0.04 2.10 2.05 2kpnA12 GLY 2 H 0.00 0.05 0.02 -0.55 8.43 7.95 2kpnA12 GLY 2 HA2 0.00 0.21 0.78 -0.51 4.01 4.49 2kpnA12 GLY 2 HA3 0.00 -0.02 0.33 -0.51 4.01 3.82 2kpnA12 ASN 3 H 0.00 0.12 0.06 -0.55 8.53 8.16 2kpnA12 ASN 3 HA 0.00 0.19 0.67 -0.75 4.76 4.87 2kpnA12 ASN 3 HB2 0.00 0.08 -0.05 -0.04 2.88 2.87 2kpnA12 ASN 3 HB3 0.00 -0.03 0.15 -0.04 2.79 2.88 2kpnA12 ASN 3 HD21 0.00 -0.01 0.00 -0.04 7.03 6.99 2kpnA12 ASN 3 HD22 0.00 0.02 -0.06 -0.04 7.74 7.66 2kpnA12 GLY 4 H 0.00 0.23 -0.08 -0.55 8.43 8.04 2kpnA12 GLY 4 HA2 0.00 0.09 0.39 -0.51 4.01 3.99 2kpnA12 GLY 4 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 2kpnA12 GLU 5 H 0.00 0.62 0.12 -0.55 8.60 8.80 2kpnA12 GLU 5 HA 0.01 0.08 0.62 -0.75 4.29 4.24 2kpnA12 GLU 5 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 2kpnA12 GLU 5 HB3 0.00 0.01 0.20 -0.04 1.99 2.16 2kpnA12 GLU 5 HG2 0.00 -0.01 -0.17 -0.04 2.34 2.13 2kpnA12 GLU 5 HG3 0.00 0.01 -0.02 -0.04 2.34 2.30 2kpnA12 THR 6 H 0.01 0.31 0.25 -0.55 8.28 8.31 2kpnA12 THR 6 HA 0.01 0.15 0.65 -0.75 4.39 4.45 2kpnA12 THR 6 HB 0.01 0.07 -0.19 -0.04 4.32 4.17 2kpnA12 THR 6 HG23 0.01 0.04 -0.15 -0.04 1.22 1.09 2kpnA12 SER 7 H 0.01 0.16 0.00 -0.55 8.46 8.09 2kpnA12 SER 7 HA 0.02 0.16 0.71 -0.75 4.49 4.62 2kpnA12 SER 7 HB2 -0.00 0.01 -0.04 -0.04 3.95 3.88 2kpnA12 SER 7 HB3 0.00 0.11 -0.26 -0.04 3.93 3.74 2kpnA12 ASP 8 H 0.06 0.21 0.04 -0.55 8.40 8.16 2kpnA12 ASP 8 HA 0.03 0.06 0.92 -0.75 4.63 4.89 2kpnA12 ASP 8 HB2 0.09 0.01 0.05 -0.04 2.71 2.82 2kpnA12 ASP 8 HB3 0.23 0.06 0.10 -0.04 2.70 3.05 2kpnA12 LEU 9 H -0.03 0.10 0.12 -0.55 8.37 8.01 2kpnA12 LEU 9 HA -0.20 0.16 0.78 -0.75 4.35 4.33 2kpnA12 LEU 9 HB2 -0.05 -0.16 0.12 -0.04 1.64 1.51 2kpnA12 LEU 9 HB3 -0.08 0.14 0.03 -0.04 1.64 1.69 2kpnA12 LEU 9 HG -0.04 0.02 -0.09 -0.04 1.64 1.49 2kpnA12 LEU 9 HD13 -0.03 0.00 -0.00 -0.04 0.93 0.86 2kpnA12 LEU 9 HD23 -0.06 0.03 -0.08 -0.04 0.89 0.74 2kpnA12 GLU 10 H -0.35 0.15 0.11 -0.55 8.60 7.97 2kpnA12 GLU 10 HA -0.09 0.03 0.52 -0.75 4.29 4.00 2kpnA12 GLU 10 HB2 -0.02 0.09 -0.06 -0.04 2.09 2.06 2kpnA12 GLU 10 HB3 -0.16 -0.01 0.07 -0.04 1.99 1.85 2kpnA12 GLU 10 HG2 -0.14 -0.10 0.14 -0.04 2.34 2.20 2kpnA12 GLU 10 HG3 -0.06 0.05 -0.03 -0.04 2.34 2.27 2kpnA12 PRO 11 HA -0.01 -0.05 0.30 -0.51 4.44 4.18 2kpnA12 PRO 11 HB2 0.01 0.05 -0.29 -0.04 2.28 2.01 2kpnA12 PRO 11 HB3 0.01 -0.07 -0.06 -0.04 2.02 1.86 2kpnA12 PRO 11 HG2 0.03 0.07 -0.04 -0.04 2.03 2.05 2kpnA12 PRO 11 HG3 0.04 0.00 -0.09 -0.04 2.03 1.93 2kpnA12 PRO 11 HD2 0.05 0.11 0.15 -0.04 3.68 3.95 2kpnA12 PRO 11 HD3 0.05 0.04 0.25 -0.04 3.65 3.94 2kpnA12 LYS 12 H -0.01 0.61 0.31 -0.55 8.42 8.77 2kpnA12 LYS 12 HA -0.01 0.11 0.67 -0.75 4.32 4.34 2kpnA12 LYS 12 HB2 -0.01 0.00 0.12 -0.04 1.87 1.94 2kpnA12 LYS 12 HB3 -0.01 0.02 0.27 -0.04 1.79 2.03 2kpnA12 LYS 12 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.35 2kpnA12 LYS 12 HG3 -0.01 -0.05 -0.31 -0.04 1.46 1.06 2kpnA12 LYS 12 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 2kpnA12 LYS 12 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2kpnA12 LYS 12 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.84 2kpnA12 LYS 12 HE3 -0.01 0.02 -0.19 -0.04 2.99 2.77 2kpnA12 LEU 13 H 0.00 0.24 0.13 -0.55 8.37 8.19 2kpnA12 LEU 13 HA -0.00 0.14 0.81 -0.75 4.35 4.54 2kpnA12 LEU 13 HB2 0.02 -0.02 -0.10 -0.04 1.64 1.50 2kpnA12 LEU 13 HB3 0.02 -0.02 0.05 -0.04 1.64 1.66 2kpnA12 LEU 13 HG 0.02 0.01 -0.40 -0.04 1.64 1.23 2kpnA12 LEU 13 HD13 0.01 0.04 -0.20 -0.04 0.93 0.74 2kpnA12 LEU 13 HD23 0.08 -0.00 -0.17 -0.04 0.89 0.75 2kpnA12 THR 14 H -0.03 0.65 0.25 -0.55 8.28 8.60 2kpnA12 THR 14 HA -0.02 0.07 0.67 -0.75 4.39 4.36 2kpnA12 THR 14 HB -0.04 -0.10 0.20 -0.04 4.32 4.34 2kpnA12 THR 14 HG23 -0.03 0.01 -0.12 -0.04 1.22 1.03 2kpnA12 VAL 15 H -0.02 0.24 0.15 -0.55 8.24 8.07 2kpnA12 VAL 15 HA -0.11 0.20 0.80 -0.75 4.13 4.27 2kpnA12 VAL 15 HB 0.04 -0.05 -0.05 -0.04 2.12 2.01 2kpnA12 VAL 15 HG13 0.10 0.06 -0.36 -0.04 0.97 0.73 2kpnA12 VAL 15 HG23 -0.05 -0.01 -0.35 -0.04 0.95 0.50 2kpnA12 PRO 16 HA 0.02 0.06 0.57 -0.51 4.44 4.58 2kpnA12 PRO 16 HB2 0.05 -0.06 -0.06 -0.04 2.28 2.17 2kpnA12 PRO 16 HB3 0.02 0.05 0.07 -0.04 2.02 2.11 2kpnA12 PRO 16 HG2 0.09 -0.03 -0.07 -0.04 2.03 1.98 2kpnA12 PRO 16 HG3 0.02 0.07 -0.01 -0.04 2.03 2.08 2kpnA12 PRO 16 HD2 -0.06 0.09 0.12 -0.04 3.68 3.78 2kpnA12 PRO 16 HD3 -0.06 0.27 0.10 -0.04 3.65 3.92 2kpnA12 VAL 17 H 0.03 0.10 0.20 -0.55 8.24 8.02 2kpnA12 VAL 17 HA 0.04 0.24 0.53 -0.75 4.13 4.19 2kpnA12 VAL 17 HB 0.02 0.02 0.14 -0.04 2.12 2.27 2kpnA12 VAL 17 HG13 0.02 0.00 0.08 -0.04 0.97 1.03 2kpnA12 VAL 17 HG23 0.02 -0.00 0.03 -0.04 0.95 0.96 2kpnA12 GLY 18 H 0.04 0.08 -0.00 -0.55 8.43 8.01 2kpnA12 GLY 18 HA2 0.04 0.14 0.63 -0.51 4.01 4.31 2kpnA12 GLY 18 HA3 0.02 0.04 0.30 -0.51 4.01 3.86 2kpnA12 ALA 19 H 0.02 0.61 0.28 -0.55 8.40 8.77 2kpnA12 ALA 19 HA 0.04 0.14 0.80 -0.75 4.34 4.57 2kpnA12 ALA 19 HB3 0.14 0.00 -0.05 -0.04 1.41 1.46 2kpnA12 THR 20 H 0.02 0.21 0.16 -0.55 8.28 8.12 2kpnA12 THR 20 HA -0.04 0.26 1.12 -0.75 4.39 4.98 2kpnA12 THR 20 HB -0.04 -0.04 0.11 -0.04 4.32 4.31 2kpnA12 THR 20 HG23 -0.11 0.01 -0.16 -0.04 1.22 0.92 2kpnA12 ILE 21 H -0.05 0.67 0.37 -0.55 8.25 8.69 2kpnA12 ILE 21 HA -0.04 0.17 0.90 -0.75 4.18 4.45 2kpnA12 ILE 21 HB 0.07 -0.06 0.15 -0.04 1.89 2.02 2kpnA12 ILE 21 HG12 0.00 0.02 -0.06 -0.04 1.49 1.41 2kpnA12 ILE 21 HG13 0.02 0.02 -0.23 -0.04 1.21 0.99 2kpnA12 ILE 21 HG23 0.13 -0.01 -0.18 -0.04 0.93 0.83 2kpnA12 ILE 21 HD13 0.11 -0.01 -0.21 -0.04 0.88 0.72 2kpnA12 HIS 22 H 0.11 0.11 0.16 -0.55 8.41 8.25 2kpnA12 HIS 22 HA 0.02 0.30 1.02 -0.75 4.63 5.22 2kpnA12 HIS 22 HB2 0.02 -0.04 0.03 -0.04 3.26 3.24 2kpnA12 HIS 22 HB3 0.02 0.03 0.04 -0.04 3.20 3.25 2kpnA12 HIS 22 HD2 0.01 0.11 -0.33 -0.04 6.97 6.71 2kpnA12 HIS 22 HE1 0.01 0.01 -0.06 -0.04 7.75 7.67 2kpnA12 VAL 23 H 0.13 0.51 0.26 -0.55 8.24 8.60 2kpnA12 VAL 23 HA 0.06 0.19 0.48 -0.75 4.13 4.11 2kpnA12 VAL 23 HB 0.06 -0.16 0.19 -0.04 2.12 2.17 2kpnA12 VAL 23 HG13 0.04 0.03 -0.03 -0.04 0.97 0.96 2kpnA12 VAL 23 HG23 0.05 0.03 -0.37 -0.04 0.95 0.61 2kpnA12 GLY 24 H 0.05 0.57 0.39 -0.55 8.43 8.89 2kpnA12 GLY 24 HA2 0.03 -0.02 0.38 -0.51 4.01 3.89 2kpnA12 GLY 24 HA3 0.04 0.13 0.82 -0.51 4.01 4.49 2kpnA12 ASP 25 H 0.07 0.29 0.03 -0.55 8.40 8.24 2kpnA12 ASP 25 HA 0.05 0.15 0.68 -0.75 4.63 4.76 2kpnA12 ASP 25 HB2 0.10 0.02 0.07 -0.04 2.71 2.85 2kpnA12 ASP 25 HB3 0.09 0.01 0.06 -0.04 2.70 2.82 2kpnA12 SER 26 H 0.07 0.18 0.16 -0.55 8.46 8.33 2kpnA12 SER 26 HA 0.08 0.16 0.87 -0.75 4.49 4.85 2kpnA12 SER 26 HB2 0.03 -0.02 0.04 -0.04 3.95 3.96 2kpnA12 SER 26 HB3 0.04 0.01 -0.04 -0.04 3.93 3.90 2kpnA12 PHE 27 H 0.17 0.24 0.12 -0.55 8.34 8.32 2kpnA12 PHE 27 HA 0.02 0.16 0.88 -0.75 4.62 4.93 2kpnA12 PHE 27 HB2 0.03 0.01 -0.19 -0.04 3.15 2.96 2kpnA12 PHE 27 HB3 0.02 0.02 0.01 -0.04 3.06 3.08 2kpnA12 PHE 27 HD2 0.04 0.00 -0.21 -0.04 7.28 7.07 2kpnA12 PHE 27 HE2 0.08 0.01 -0.15 -0.04 7.38 7.27 2kpnA12 PHE 27 HZ 0.07 0.04 -0.15 -0.04 7.32 7.24 2kpnA12 VAL 28 H -0.61 0.19 0.04 -0.55 8.24 7.31 2kpnA12 VAL 28 HA -0.01 0.27 0.94 -0.75 4.13 4.57 2kpnA12 VAL 28 HB -0.16 -0.01 0.15 -0.04 2.12 2.07 2kpnA12 VAL 28 HG13 -0.05 -0.05 -0.06 -0.04 0.97 0.77 2kpnA12 VAL 28 HG23 -0.05 0.03 -0.21 -0.04 0.95 0.68 2kpnA12 PRO 29 HA 0.09 0.09 0.31 -0.51 4.44 4.42 2kpnA12 PRO 29 HB2 0.37 0.10 -0.08 -0.04 2.28 2.63 2kpnA12 PRO 29 HB3 0.48 0.04 0.00 -0.04 2.02 2.50 2kpnA12 PRO 29 HG2 0.13 0.03 0.07 -0.04 2.03 2.22 2kpnA12 PRO 29 HG3 0.20 0.10 0.02 -0.04 2.03 2.31 2kpnA12 PRO 29 HD2 0.10 0.14 0.26 -0.04 3.68 4.14 2kpnA12 PRO 29 HD3 0.35 0.16 -0.07 -0.04 3.65 4.06 2kpnA12 MET 30 H 0.02 0.10 -0.21 -0.55 8.47 7.83 2kpnA12 MET 30 HA 0.02 0.22 0.47 -0.75 4.52 4.47 2kpnA12 MET 30 HB2 0.01 -0.06 0.02 -0.04 2.15 2.08 2kpnA12 MET 30 HB3 0.01 0.05 0.09 -0.04 2.03 2.13 2kpnA12 MET 30 HG2 0.06 -0.06 -0.03 -0.04 2.63 2.56 2kpnA12 MET 30 HG3 0.03 -0.01 0.03 -0.04 2.56 2.57 2kpnA12 MET 30 HE3 0.05 0.03 0.02 -0.04 2.10 2.16 2kpnA12 ALA 31 H -0.07 0.10 -0.46 -0.55 8.40 7.42 2kpnA12 ALA 31 HA -0.05 0.23 0.87 -0.75 4.34 4.63 2kpnA12 ALA 31 HB3 -0.07 -0.00 0.01 -0.04 1.41 1.30 2kpnA12 GLU 32 H -0.16 0.34 0.11 -0.55 8.60 8.35 2kpnA12 GLU 32 HA -0.12 0.07 0.42 -0.75 4.29 3.90 2kpnA12 GLU 32 HB2 -0.26 0.02 0.03 -0.04 2.09 1.83 2kpnA12 GLU 32 HB3 -0.16 -0.02 0.07 -0.04 1.99 1.84 2kpnA12 GLU 32 HG2 -0.20 0.01 0.01 -0.04 2.34 2.12 2kpnA12 GLU 32 HG3 -0.29 0.04 0.08 -0.04 2.34 2.13 2kpnA12 VAL 33 H -0.14 0.13 -0.47 -0.55 8.24 7.21 2kpnA12 VAL 33 HA -0.18 0.27 0.98 -0.75 4.13 4.44 2kpnA12 VAL 33 HB -0.31 0.12 0.09 -0.04 2.12 1.99 2kpnA12 VAL 33 HG13 -0.30 0.03 -0.18 -0.04 0.97 0.47 2kpnA12 VAL 33 HG23 -0.96 -0.05 -0.12 -0.04 0.95 -0.22 2kpnA12 LEU 34 H -0.09 0.39 0.22 -0.55 8.37 8.34 2kpnA12 LEU 34 HA -0.04 0.19 0.89 -0.75 4.35 4.63 2kpnA12 LEU 34 HB2 -0.04 -0.02 0.01 -0.04 1.64 1.55 2kpnA12 LEU 34 HB3 -0.03 -0.10 0.03 -0.04 1.64 1.50 2kpnA12 LEU 34 HG -0.03 -0.05 -0.07 -0.04 1.64 1.45 2kpnA12 LEU 34 HD13 -0.04 0.06 -0.11 -0.04 0.93 0.81 2kpnA12 LEU 34 HD23 -0.06 -0.03 -0.36 -0.04 0.89 0.41 2kpnA12 ALA 35 H -0.02 0.13 0.13 -0.55 8.40 8.10 2kpnA12 ALA 35 HA -0.01 0.38 0.83 -0.75 4.34 4.79 2kpnA12 ALA 35 HB3 0.00 0.00 -0.36 -0.04 1.41 1.02 2kpnA12 ILE 36 H -0.01 0.70 0.25 -0.55 8.25 8.65 2kpnA12 ILE 36 HA -0.00 0.07 0.99 -0.75 4.18 4.49 2kpnA12 ILE 36 HB -0.01 0.02 0.08 -0.04 1.89 1.94 2kpnA12 ILE 36 HG12 -0.01 -0.08 -0.30 -0.04 1.49 1.05 2kpnA12 ILE 36 HG13 -0.01 0.05 -0.07 -0.04 1.21 1.14 2kpnA12 ILE 36 HG23 -0.01 -0.00 -0.18 -0.04 0.93 0.70 2kpnA12 ILE 36 HD13 -0.01 0.03 -0.01 -0.04 0.88 0.85 2kpnA12 ASP 37 H -0.00 0.57 0.19 -0.55 8.40 8.61 2kpnA12 ASP 37 HA -0.00 0.13 0.97 -0.75 4.63 4.97 2kpnA12 ASP 37 HB2 0.01 0.04 -0.04 -0.04 2.71 2.68 2kpnA12 ASP 37 HB3 0.01 -0.08 0.12 -0.04 2.70 2.71 2kpnA12 LYS 38 H -0.01 0.18 0.12 -0.55 8.42 8.15 2kpnA12 LYS 38 HA -0.01 0.13 0.34 -0.75 4.32 4.03 2kpnA12 LYS 38 HB2 -0.01 0.04 0.12 -0.04 1.87 1.98 2kpnA12 LYS 38 HB3 -0.01 -0.12 0.22 -0.04 1.79 1.83 2kpnA12 LYS 38 HG2 -0.00 0.05 -0.21 -0.04 1.46 1.25 2kpnA12 LYS 38 HG3 -0.01 0.02 0.02 -0.04 1.46 1.45 2kpnA12 LYS 38 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.66 2kpnA12 LYS 38 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 2kpnA12 LYS 38 HE2 -0.01 -0.16 0.10 -0.04 2.99 2.88 2kpnA12 LYS 38 HE3 -0.00 -0.00 0.03 -0.04 2.99 2.98 2kpnA12 GLU 39 H 0.00 -0.02 0.06 -0.55 8.60 8.10 2kpnA12 GLU 39 HA 0.00 0.21 0.53 -0.75 4.29 4.29 2kpnA12 GLU 39 HB2 0.01 0.00 0.01 -0.04 2.09 2.08 2kpnA12 GLU 39 HB3 0.01 0.07 0.07 -0.04 1.99 2.10 2kpnA12 GLU 39 HG2 0.02 0.08 0.09 -0.04 2.34 2.48 2kpnA12 GLU 39 HG3 0.00 0.03 0.13 -0.04 2.34 2.46 2kpnA12 ASP 40 H 0.01 -0.07 -0.02 -0.55 8.40 7.78 2kpnA12 ASP 40 HA 0.01 0.11 0.29 -0.75 4.63 4.29 2kpnA12 ASP 40 HB2 0.02 -0.09 0.12 -0.04 2.71 2.71 2kpnA12 ASP 40 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 2kpnA12 GLY 41 H 0.01 -0.06 -0.21 -0.55 8.43 7.62 2kpnA12 GLY 41 HA2 0.00 0.19 0.22 -0.51 4.01 3.91 2kpnA12 GLY 41 HA3 0.00 0.22 0.91 -0.51 4.01 4.63 2kpnA12 ASP 42 H 0.00 0.21 0.17 -0.55 8.40 8.23 2kpnA12 ASP 42 HA -0.00 0.09 0.77 -0.75 4.63 4.73 2kpnA12 ASP 42 HB2 -0.00 0.04 0.19 -0.04 2.71 2.90 2kpnA12 ASP 42 HB3 -0.00 0.04 0.25 -0.04 2.70 2.95 2kpnA12 LEU 43 H 0.00 0.44 0.25 -0.55 8.37 8.52 2kpnA12 LEU 43 HA 0.01 0.20 0.75 -0.75 4.35 4.56 2kpnA12 LEU 43 HB2 0.01 -0.00 -0.14 -0.04 1.64 1.47 2kpnA12 LEU 43 HB3 0.02 0.02 0.03 -0.04 1.64 1.66 2kpnA12 LEU 43 HG 0.01 0.10 -0.24 -0.04 1.64 1.46 2kpnA12 LEU 43 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 2kpnA12 LEU 43 HD23 0.01 0.04 -0.15 -0.04 0.89 0.75 2kpnA12 THR 44 H -0.00 0.17 -0.12 -0.55 8.28 7.78 2kpnA12 THR 44 HA -0.00 0.08 0.37 -0.75 4.39 4.08 2kpnA12 THR 44 HB -0.01 0.01 0.10 -0.04 4.32 4.38 2kpnA12 THR 44 HG23 -0.02 0.06 0.08 -0.04 1.22 1.30 2kpnA12 SER 45 H 0.00 0.10 -0.27 -0.55 8.46 7.74 2kpnA12 SER 45 HA 0.01 0.13 0.41 -0.75 4.49 4.29 2kpnA12 SER 45 HB2 0.01 0.02 -0.03 -0.04 3.95 3.91 2kpnA12 SER 45 HB3 0.01 0.03 0.09 -0.04 3.93 4.01 2kpnA12 LYS 46 H 0.01 0.33 -0.71 -0.55 8.42 7.50 2kpnA12 LYS 46 HA 0.02 0.15 0.66 -0.75 4.32 4.39 2kpnA12 LYS 46 HB2 0.02 0.07 0.06 -0.04 1.87 1.98 2kpnA12 LYS 46 HB3 0.02 -0.02 0.17 -0.04 1.79 1.91 2kpnA12 LYS 46 HG2 0.01 -0.11 -0.08 -0.04 1.46 1.23 2kpnA12 LYS 46 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 2kpnA12 LYS 46 HD2 0.01 0.10 -0.28 -0.04 1.69 1.48 2kpnA12 LYS 46 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.54 2kpnA12 LYS 46 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2kpnA12 LYS 46 HE3 0.01 0.02 0.03 -0.04 2.99 3.02 2kpnA12 ILE 47 H 0.03 0.31 -0.33 -0.55 8.25 7.71 2kpnA12 ILE 47 HA 0.05 0.03 0.37 -0.75 4.18 3.87 2kpnA12 ILE 47 HB 0.05 0.10 0.07 -0.04 1.89 2.07 2kpnA12 ILE 47 HG12 0.03 -0.08 -0.22 -0.04 1.49 1.18 2kpnA12 ILE 47 HG13 0.02 0.03 0.03 -0.04 1.21 1.26 2kpnA12 ILE 47 HG23 0.14 -0.03 -0.37 -0.04 0.93 0.63 2kpnA12 ILE 47 HD13 -0.01 -0.00 -0.31 -0.04 0.88 0.51 2kpnA12 LYS 48 H 0.06 0.74 0.36 -0.55 8.42 9.03 2kpnA12 LYS 48 HA 0.04 0.07 0.69 -0.75 4.32 4.37 2kpnA12 LYS 48 HB2 0.02 0.05 0.14 -0.04 1.87 2.05 2kpnA12 LYS 48 HB3 0.03 -0.04 0.27 -0.04 1.79 2.01 2kpnA12 LYS 48 HG2 0.00 -0.02 -0.28 -0.04 1.46 1.12 2kpnA12 LYS 48 HG3 0.01 0.01 -0.01 -0.04 1.46 1.43 2kpnA12 LYS 48 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 2kpnA12 LYS 48 HD3 -0.00 -0.03 -0.06 -0.04 1.68 1.55 2kpnA12 LYS 48 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.89 2kpnA12 LYS 48 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 2kpnA12 VAL 49 H 0.04 0.19 0.14 -0.55 8.24 8.07 2kpnA12 VAL 49 HA -0.04 0.24 0.84 -0.75 4.13 4.41 2kpnA12 VAL 49 HB 0.06 -0.04 0.17 -0.04 2.12 2.27 2kpnA12 VAL 49 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 2kpnA12 VAL 49 HG23 0.24 0.03 -0.15 -0.04 0.95 1.02 2kpnA12 ASP 50 H -0.17 0.79 0.36 -0.55 8.40 8.83 2kpnA12 ASP 50 HA -0.06 0.09 0.88 -0.75 4.63 4.79 2kpnA12 ASP 50 HB2 -0.05 0.01 -0.01 -0.04 2.71 2.61 2kpnA12 ASP 50 HB3 -0.09 -0.03 0.18 -0.04 2.70 2.73 2kpnA12 GLY 51 H -0.06 0.13 0.15 -0.55 8.43 8.11 2kpnA12 GLY 51 HA2 -0.06 -0.00 0.37 -0.51 4.01 3.81 2kpnA12 GLY 51 HA3 -0.08 0.22 0.88 -0.51 4.01 4.51 2kpnA12 GLU 52 H -0.10 0.23 0.13 -0.55 8.60 8.32 2kpnA12 GLU 52 HA -0.08 0.15 0.72 -0.75 4.29 4.32 2kpnA12 GLU 52 HB2 -0.07 0.08 -0.25 -0.04 2.09 1.80 2kpnA12 GLU 52 HB3 -0.14 -0.03 -0.05 -0.04 1.99 1.74 2kpnA12 GLU 52 HG2 -0.15 -0.03 -0.27 -0.04 2.34 1.85 2kpnA12 GLU 52 HG3 -0.07 0.02 0.04 -0.04 2.34 2.30 2kpnA12 VAL 53 H -0.13 0.21 0.08 -0.55 8.24 7.85 2kpnA12 VAL 53 HA -0.63 0.16 0.89 -0.75 4.13 3.80 2kpnA12 VAL 53 HB -0.14 -0.03 0.02 -0.04 2.12 1.94 2kpnA12 VAL 53 HG13 0.01 0.03 -0.21 -0.04 0.97 0.76 2kpnA12 VAL 53 HG23 -0.16 0.00 -0.20 -0.04 0.95 0.55 2kpnA12 ASP 54 H -0.55 0.19 0.08 -0.55 8.40 7.57 2kpnA12 ASP 54 HA -0.08 0.09 0.64 -0.75 4.63 4.53 2kpnA12 ASP 54 HB2 0.06 0.09 0.10 -0.04 2.71 2.92 2kpnA12 ASP 54 HB3 -0.00 -0.12 0.04 -0.04 2.70 2.58 2kpnA12 THR 55 H 0.00 0.20 0.18 -0.55 8.28 8.12 2kpnA12 THR 55 HA 0.04 0.23 0.72 -0.75 4.39 4.63 2kpnA12 THR 55 HB 0.05 -0.03 0.21 -0.04 4.32 4.50 2kpnA12 THR 55 HG23 0.05 0.04 -0.03 -0.04 1.22 1.24 2kpnA12 THR 56 H 0.02 0.02 -0.15 -0.55 8.28 7.62 2kpnA12 THR 56 HA 0.03 0.18 0.80 -0.75 4.39 4.65 2kpnA12 THR 56 HB 0.02 0.05 0.13 -0.04 4.32 4.48 2kpnA12 THR 56 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 2kpnA12 LYS 57 H 0.06 0.13 -0.35 -0.55 8.42 7.71 2kpnA12 LYS 57 HA 0.04 0.18 0.86 -0.75 4.32 4.65 2kpnA12 LYS 57 HB2 0.06 -0.02 -0.14 -0.04 1.87 1.73 2kpnA12 LYS 57 HB3 0.14 -0.05 0.01 -0.04 1.79 1.86 2kpnA12 LYS 57 HG2 0.15 -0.03 -0.11 -0.04 1.46 1.44 2kpnA12 LYS 57 HG3 0.09 0.12 -0.42 -0.04 1.46 1.21 2kpnA12 LYS 57 HD2 0.04 0.04 -0.03 -0.04 1.69 1.70 2kpnA12 LYS 57 HD3 0.04 -0.00 0.06 -0.04 1.68 1.73 2kpnA12 LYS 57 HE2 0.03 0.02 -0.01 -0.04 2.99 2.98 2kpnA12 LYS 57 HE3 0.04 -0.04 -0.07 -0.04 2.99 2.87 2kpnA12 ALA 58 H 0.03 0.14 0.04 -0.55 8.40 8.07 2kpnA12 ALA 58 HA 0.01 0.23 0.50 -0.75 4.34 4.33 2kpnA12 ALA 58 HB3 0.00 -0.02 0.12 -0.04 1.41 1.47 2kpnA12 GLY 59 H -0.04 0.39 0.43 -0.55 8.43 8.66 2kpnA12 GLY 59 HA2 -0.15 0.02 0.41 -0.51 4.01 3.79 2kpnA12 GLY 59 HA3 -0.26 0.07 0.36 -0.51 4.01 3.67 2kpnA12 THR 60 H -0.30 0.16 0.19 -0.55 8.28 7.78 2kpnA12 THR 60 HA -0.18 0.27 1.17 -0.75 4.39 4.89 2kpnA12 THR 60 HB -0.15 -0.03 0.15 -0.04 4.32 4.25 2kpnA12 THR 60 HG23 -0.08 0.01 -0.25 -0.04 1.22 0.85 2kpnA12 TYR 61 H -0.06 0.71 0.35 -0.55 8.29 8.75 2kpnA12 TYR 61 HA -0.05 0.13 0.98 -0.75 4.56 4.86 2kpnA12 TYR 61 HB2 -0.10 -0.06 0.10 -0.04 3.06 2.96 2kpnA12 TYR 61 HB3 -0.07 0.06 -0.01 -0.04 2.98 2.92 2kpnA12 TYR 61 HD2 -0.06 0.03 0.02 -0.04 7.15 7.10 2kpnA12 TYR 61 HE2 -0.03 0.07 -0.02 -0.04 6.85 6.82 2kpnA12 VAL 62 H 0.04 0.16 0.14 -0.55 8.24 8.03 2kpnA12 VAL 62 HA 0.00 0.28 1.03 -0.75 4.13 4.69 2kpnA12 VAL 62 HB -0.00 -0.03 0.14 -0.04 2.12 2.19 2kpnA12 VAL 62 HG13 0.00 0.01 -0.23 -0.04 0.97 0.70 2kpnA12 VAL 62 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.83 2kpnA12 LEU 63 H -0.01 0.62 0.38 -0.55 8.37 8.81 2kpnA12 LEU 63 HA -0.13 0.18 0.80 -0.75 4.35 4.45 2kpnA12 LEU 63 HB2 -0.05 -0.04 0.04 -0.04 1.64 1.56 2kpnA12 LEU 63 HB3 -0.34 0.08 -0.05 -0.04 1.64 1.30 2kpnA12 LEU 63 HG -0.05 0.07 -0.10 -0.04 1.64 1.52 2kpnA12 LEU 63 HD13 0.07 -0.01 -0.15 -0.04 0.93 0.80 2kpnA12 LEU 63 HD23 -0.07 0.02 -0.49 -0.04 0.89 0.31 2kpnA12 THR 64 H -0.28 0.79 0.38 -0.55 8.28 8.62 2kpnA12 THR 64 HA -0.14 0.14 0.97 -0.75 4.39 4.61 2kpnA12 THR 64 HB -0.11 -0.05 0.13 -0.04 4.32 4.25 2kpnA12 THR 64 HG23 -0.03 -0.01 -0.18 -0.04 1.22 0.97 2kpnA12 TYR 65 H 0.05 0.59 0.26 -0.55 8.29 8.64 2kpnA12 TYR 65 HA 0.02 0.32 1.02 -0.75 4.56 5.17 2kpnA12 TYR 65 HB2 0.02 0.03 0.13 -0.04 3.06 3.21 2kpnA12 TYR 65 HB3 0.02 -0.01 -0.09 -0.04 2.98 2.86 2kpnA12 TYR 65 HD2 0.04 0.10 -0.15 -0.04 7.15 7.10 2kpnA12 TYR 65 HE2 0.08 -0.04 -0.15 -0.04 6.85 6.69 2kpnA12 THR 66 H 0.08 0.61 0.24 -0.55 8.28 8.66 2kpnA12 THR 66 HA 0.06 0.27 1.16 -0.75 4.39 5.12 2kpnA12 THR 66 HB 0.03 -0.02 0.12 -0.04 4.32 4.40 2kpnA12 THR 66 HG23 0.03 0.00 -0.23 -0.04 1.22 0.98 2kpnA12 VAL 67 H 0.05 0.65 0.31 -0.55 8.24 8.69 2kpnA12 VAL 67 HA 0.04 0.28 0.95 -0.75 4.13 4.65 2kpnA12 VAL 67 HB 0.04 -0.00 -0.21 -0.04 2.12 1.91 2kpnA12 VAL 67 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 2kpnA12 VAL 67 HG23 0.03 -0.01 -0.28 -0.04 0.95 0.64 2kpnA12 THR 68 H 0.03 0.31 0.13 -0.55 8.28 8.20 2kpnA12 THR 68 HA 0.04 0.16 0.95 -0.75 4.39 4.78 2kpnA12 THR 68 HB 0.02 0.02 0.04 -0.04 4.32 4.36 2kpnA12 THR 68 HG23 0.01 0.04 -0.18 -0.04 1.22 1.05 2kpnA12 ASP 69 H 0.06 0.69 0.24 -0.55 8.40 8.84 2kpnA12 ASP 69 HA 0.04 0.11 0.61 -0.75 4.63 4.63 2kpnA12 ASP 69 HB2 0.09 0.21 0.24 -0.04 2.71 3.21 2kpnA12 ASP 69 HB3 0.11 -0.40 0.17 -0.04 2.70 2.54 2kpnA12 SER 70 H 0.03 0.14 0.17 -0.55 8.46 8.25 2kpnA12 SER 70 HA 0.01 0.17 0.32 -0.75 4.49 4.23 2kpnA12 SER 70 HB2 0.02 -0.06 0.08 -0.04 3.95 3.95 2kpnA12 SER 70 HB3 0.01 0.07 0.07 -0.04 3.93 4.03 2kpnA12 LYS 71 H 0.03 -0.04 -0.28 -0.55 8.42 7.58 2kpnA12 LYS 71 HA -0.02 0.25 0.71 -0.75 4.32 4.51 2kpnA12 LYS 71 HB2 0.04 -0.08 -0.02 -0.04 1.87 1.78 2kpnA12 LYS 71 HB3 -0.01 0.06 0.10 -0.04 1.79 1.90 2kpnA12 LYS 71 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 2kpnA12 LYS 71 HG3 0.01 0.10 -0.07 -0.04 1.46 1.46 2kpnA12 LYS 71 HD2 0.02 0.08 -0.08 -0.04 1.69 1.67 2kpnA12 LYS 71 HD3 0.02 -0.20 -0.12 -0.04 1.68 1.34 2kpnA12 LYS 71 HE2 0.07 -0.00 -0.01 -0.04 2.99 3.00 2kpnA12 LYS 71 HE3 0.04 0.04 -0.02 -0.04 2.99 3.01 2kpnA12 GLY 72 H -0.02 0.25 -0.45 -0.55 8.43 7.67 2kpnA12 GLY 72 HA2 -0.05 0.08 0.16 -0.51 4.01 3.70 2kpnA12 GLY 72 HA3 -0.11 0.19 0.56 -0.51 4.01 4.13 2kpnA12 HIS 73 H 0.03 -0.04 0.01 -0.55 8.41 7.87 2kpnA12 HIS 73 HA 0.01 0.25 0.96 -0.75 4.63 5.09 2kpnA12 HIS 73 HB2 0.01 -0.11 0.10 -0.04 3.26 3.22 2kpnA12 HIS 73 HB3 0.01 0.01 0.03 -0.04 3.20 3.20 2kpnA12 HIS 73 HD2 0.00 0.03 0.03 -0.04 6.97 6.99 2kpnA12 HIS 73 HE1 0.00 -0.00 -0.05 -0.04 7.75 7.66 2kpnA12 GLU 74 H 0.07 0.26 0.08 -0.55 8.60 8.47 2kpnA12 GLU 74 HA 0.05 0.28 1.07 -0.75 4.29 4.94 2kpnA12 GLU 74 HB2 0.02 -0.05 -0.10 -0.04 2.09 1.92 2kpnA12 GLU 74 HB3 0.03 0.00 0.10 -0.04 1.99 2.07 2kpnA12 GLU 74 HG2 0.03 0.01 -0.34 -0.04 2.34 2.00 2kpnA12 GLU 74 HG3 0.03 0.04 -0.27 -0.04 2.34 2.10 2kpnA12 VAL 75 H 0.04 0.56 0.35 -0.55 8.24 8.65 2kpnA12 VAL 75 HA 0.03 0.18 0.98 -0.75 4.13 4.56 2kpnA12 VAL 75 HB 0.03 0.01 0.10 -0.04 2.12 2.21 2kpnA12 VAL 75 HG13 0.02 -0.00 -0.15 -0.04 0.97 0.81 2kpnA12 VAL 75 HG23 0.03 0.05 -0.01 -0.04 0.95 0.97 2kpnA12 THR 76 H 0.03 0.22 0.23 -0.55 8.28 8.21 2kpnA12 THR 76 HA 0.06 0.33 1.08 -0.75 4.39 5.11 2kpnA12 THR 76 HB 0.03 -0.01 -0.21 -0.04 4.32 4.09 2kpnA12 THR 76 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 2kpnA12 ALA 77 H 0.10 0.71 0.36 -0.55 8.40 9.03 2kpnA12 ALA 77 HA 0.06 0.07 0.72 -0.75 4.34 4.43 2kpnA12 ALA 77 HB3 0.07 0.03 -0.01 -0.04 1.41 1.46 2kpnA12 LYS 78 H 0.07 0.12 0.18 -0.55 8.42 8.23 2kpnA12 LYS 78 HA 0.08 0.26 1.09 -0.75 4.32 4.99 2kpnA12 LYS 78 HB2 0.03 -0.05 0.05 -0.04 1.87 1.86 2kpnA12 LYS 78 HB3 0.02 0.04 -0.00 -0.04 1.79 1.81 2kpnA12 LYS 78 HG2 -0.02 0.02 -0.10 -0.04 1.46 1.32 2kpnA12 LYS 78 HG3 0.02 -0.10 -0.16 -0.04 1.46 1.18 2kpnA12 LYS 78 HD2 -0.01 0.03 -0.12 -0.04 1.69 1.55 2kpnA12 LYS 78 HD3 -0.00 -0.02 -0.09 -0.04 1.68 1.52 2kpnA12 LYS 78 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2kpnA12 LYS 78 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2kpnA12 GLN 79 H 0.09 0.66 0.32 -0.55 8.47 8.99 2kpnA12 GLN 79 HA 0.10 0.30 0.86 -0.75 4.36 4.87 2kpnA12 GLN 79 HB2 0.26 0.15 -0.15 -0.04 2.15 2.37 2kpnA12 GLN 79 HB3 0.37 -0.09 0.04 -0.04 2.02 2.29 2kpnA12 GLN 79 HG2 0.11 -0.08 -0.54 -0.04 2.40 1.84 2kpnA12 GLN 79 HG3 0.13 0.00 -0.37 -0.04 2.39 2.11 2kpnA12 GLN 79 HE21 0.53 -0.03 -0.15 -0.04 6.97 7.28 2kpnA12 GLN 79 HE22 0.23 -0.05 -0.24 -0.04 7.69 7.60 2kpnA12 THR 80 H 0.04 0.66 0.11 -0.55 8.28 8.54 2kpnA12 THR 80 HA -0.00 0.07 0.75 -0.75 4.39 4.45 2kpnA12 THR 80 HB 0.01 0.03 0.32 -0.04 4.32 4.63 2kpnA12 THR 80 HG23 -0.02 -0.02 -0.16 -0.04 1.22 0.98 2kpnA12 VAL 81 H -0.03 0.59 0.29 -0.55 8.24 8.54 2kpnA12 VAL 81 HA -0.07 0.27 1.00 -0.75 4.13 4.58 2kpnA12 VAL 81 HB -0.15 0.07 0.17 -0.04 2.12 2.18 2kpnA12 VAL 81 HG13 -0.34 -0.02 -0.15 -0.04 0.97 0.42 2kpnA12 VAL 81 HG23 -0.33 -0.01 -0.14 -0.04 0.95 0.43 2kpnA12 THR 82 H -0.06 0.68 0.49 -0.55 8.28 8.85 2kpnA12 THR 82 HA -0.08 0.21 1.10 -0.75 4.39 4.86 2kpnA12 THR 82 HB -0.05 -0.04 0.10 -0.04 4.32 4.28 2kpnA12 THR 82 HG23 -0.07 -0.01 -0.24 -0.04 1.22 0.86 2kpnA12 VAL 83 H -0.05 0.69 0.34 -0.55 8.24 8.67 2kpnA12 VAL 83 HA -0.04 0.25 0.96 -0.75 4.13 4.54 2kpnA12 VAL 83 HB 0.05 0.09 0.25 -0.04 2.12 2.47 2kpnA12 VAL 83 HG13 0.04 -0.05 -0.41 -0.04 0.97 0.50 2kpnA12 VAL 83 HG23 0.05 0.07 -0.11 -0.04 0.95 0.92 2kpnA12 LYS 84 H -0.09 0.75 0.37 -0.55 8.42 8.90 2kpnA12 LYS 84 HA -0.01 0.12 0.93 -0.75 4.32 4.61 2kpnA12 LYS 84 HB2 -0.18 0.03 -0.01 -0.04 1.87 1.67 2kpnA12 LYS 84 HB3 0.01 0.03 0.04 -0.04 1.79 1.82 2kpnA12 LYS 84 HG2 -0.05 0.01 -0.15 -0.04 1.46 1.23 2kpnA12 LYS 84 HG3 -0.11 0.01 -0.29 -0.04 1.46 1.03 2kpnA12 LYS 84 HD2 -0.07 -0.01 -0.11 -0.04 1.69 1.46 2kpnA12 LYS 84 HD3 -0.12 0.01 -0.10 -0.04 1.68 1.44 2kpnA12 LYS 84 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2kpnA12 LYS 84 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.89 2kpnA12 VAL 85 H 0.04 0.14 0.15 -0.55 8.24 8.01 2kpnA12 VAL 85 HA 0.07 0.02 0.56 -0.75 4.13 4.03 2kpnA12 VAL 85 HB 0.04 0.02 0.07 -0.04 2.12 2.20 2kpnA12 VAL 85 HG13 0.03 0.08 0.04 -0.04 0.97 1.08 2kpnA12 VAL 85 HG23 0.02 -0.00 0.03 -0.04 0.95 0.96 2kpnA12 ARG 86 H 0.06 0.11 0.21 -0.55 8.46 8.27 2kpnA12 ARG 86 HA 0.01 0.11 0.70 -0.75 4.34 4.41 2kpnA12 ARG 86 HB2 -0.05 0.04 0.10 -0.04 1.90 1.96 2kpnA12 ARG 86 HB3 -0.06 0.00 0.11 -0.04 1.80 1.81 2kpnA12 ARG 86 HG2 0.00 0.08 0.06 -0.04 1.67 1.77 2kpnA12 ARG 86 HG3 0.03 -0.08 0.18 -0.04 1.67 1.75 2kpnA12 ARG 86 HD2 0.01 -0.09 -0.08 -0.04 3.22 3.02 2kpnA12 ARG 86 HD3 -0.01 0.14 -0.15 -0.04 3.22 3.16 2kpnA12 GLU 87 H -0.04 0.08 0.14 -0.55 8.60 8.24 2kpnA12 GLU 87 HA 0.00 0.06 0.40 -0.75 4.29 4.00 2kpnA12 GLU 87 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.06 2kpnA12 GLU 87 HB3 -0.01 0.06 -0.01 -0.04 1.99 1.99 2kpnA12 GLU 87 HG2 0.00 0.04 0.02 -0.04 2.34 2.36 2kpnA12 GLU 87 HG3 -0.01 -0.03 0.09 -0.04 2.34 2.34 2kpnA12 GLU 88 H 0.00 0.15 0.19 -0.55 8.60 8.40 2kpnA12 GLU 88 HA -0.00 0.14 0.93 -0.75 4.29 4.60 2kpnA12 GLU 88 HB2 0.00 0.04 0.05 -0.04 2.09 2.14 2kpnA12 GLU 88 HB3 0.00 -0.01 0.13 -0.04 1.99 2.07 2kpnA12 GLU 88 HG2 0.00 0.19 -0.03 -0.04 2.34 2.46 2kpnA12 GLU 88 HG3 0.00 -0.03 0.09 -0.04 2.34 2.36 2kpnA12 VAL 89 H -0.00 0.11 0.09 -0.55 8.24 7.89 2kpnA12 VAL 89 HA -0.00 0.14 0.51 -0.75 4.13 4.02 2kpnA12 VAL 89 HB -0.00 -0.05 0.11 -0.04 2.12 2.14 2kpnA12 VAL 89 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.91 2kpnA12 VAL 89 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.79 2kpnA12 LYS 90 H -0.00 0.11 0.11 -0.55 8.42 8.08 2kpnA12 LYS 90 HA 0.00 0.07 0.48 -0.75 4.32 4.11 2kpnA12 LYS 90 HB2 -0.00 -0.03 0.22 -0.04 1.87 2.02 2kpnA12 LYS 90 HB3 -0.00 0.06 0.09 -0.04 1.79 1.90 2kpnA12 LYS 90 HG2 0.00 0.04 0.06 -0.04 1.46 1.52 2kpnA12 LYS 90 HG3 -0.00 -0.05 0.11 -0.04 1.46 1.48 2kpnA12 LYS 90 HD2 -0.00 -0.01 0.06 -0.04 1.69 1.69 2kpnA12 LYS 90 HD3 -0.00 0.02 0.04 -0.04 1.68 1.69 2kpnA12 LYS 90 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 2kpnA12 LYS 90 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 2kpnA12 ASN 91 H 0.00 0.27 0.36 -0.55 8.53 8.61 2kpnA12 ASN 91 HA 0.00 0.17 0.74 -0.75 4.76 4.91 2kpnA12 ASN 91 HB2 0.00 0.02 0.12 -0.04 2.88 2.98 2kpnA12 ASN 91 HB3 0.00 -0.08 0.10 -0.04 2.79 2.77 2kpnA12 ASN 91 HD21 0.00 0.00 0.04 -0.04 7.03 7.03 2kpnA12 ASN 91 HD22 0.00 -0.05 0.01 -0.04 7.74 7.66 2kpnA12 ASP 92 H 0.00 0.15 0.07 -0.55 8.40 8.08 2kpnA12 ASP 92 HA 0.00 0.15 0.40 -0.75 4.63 4.43 2kpnA12 ASP 92 HB2 0.00 -0.01 0.06 -0.04 2.71 2.72 2kpnA12 ASP 92 HB3 0.00 0.04 0.14 -0.04 2.70 2.84 2kpnA12 LYS 93 H 0.00 0.22 -0.92 -0.55 8.42 7.17 2kpnA12 LYS 93 HA 0.00 0.03 0.24 -0.75 4.32 3.84 2kpnA12 LYS 93 HB2 0.00 -0.00 -0.07 -0.04 1.87 1.75 2kpnA12 LYS 93 HB3 0.00 0.13 0.22 -0.04 1.79 2.09 2kpnA12 LYS 93 HG2 0.00 -0.01 -0.00 -0.04 1.46 1.40 2kpnA12 LYS 93 HG3 0.00 -0.02 -0.09 -0.04 1.46 1.30 2kpnA12 LYS 93 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 2kpnA12 LYS 93 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 2kpnA12 LYS 93 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.90 2kpnA12 LYS 93 HE3 0.00 0.01 -0.09 -0.04 2.99 2.87 2kpnA12 PRO 94 HA 0.00 0.09 0.34 -0.51 4.44 4.36 2kpnA12 PRO 94 HB2 0.00 0.01 0.11 -0.04 2.28 2.37 2kpnA12 PRO 94 HB3 0.00 0.05 0.01 -0.04 2.02 2.04 2kpnA12 PRO 94 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 2kpnA12 PRO 94 HG3 0.00 -0.02 -0.01 -0.04 2.03 1.95 2kpnA12 PRO 94 HD2 0.00 0.14 0.10 -0.04 3.68 3.88 2kpnA12 PRO 94 HD3 0.00 -0.07 0.01 -0.04 3.65 3.56 2kpnA12 ILE 95 H 0.00 0.24 0.18 -0.55 8.25 8.12 2kpnA12 ILE 95 HA 0.00 0.10 0.54 -0.75 4.18 4.06 2kpnA12 ILE 95 HB 0.00 -0.03 0.22 -0.04 1.89 2.05 2kpnA12 ILE 95 HG12 0.00 -0.00 -0.02 -0.04 1.49 1.43 2kpnA12 ILE 95 HG13 0.00 0.18 0.12 -0.04 1.21 1.47 2kpnA12 ILE 95 HG23 0.00 -0.01 -0.04 -0.04 0.93 0.83 2kpnA12 ILE 95 HD13 0.00 -0.01 0.04 -0.04 0.88 0.87 2kpnA12 LEU 96 H 0.00 0.43 0.09 -0.55 8.37 8.34 2kpnA12 LEU 96 HA 0.00 0.04 0.32 -0.75 4.35 3.96 2kpnA12 LEU 96 HB2 0.00 0.00 0.05 -0.04 1.64 1.65 2kpnA12 LEU 96 HB3 0.00 -0.01 0.20 -0.04 1.64 1.79 2kpnA12 LEU 96 HG 0.00 0.04 -0.12 -0.04 1.64 1.53 2kpnA12 LEU 96 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 2kpnA12 LEU 96 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2kpnA12 GLU 97 H 0.00 0.28 0.22 -0.55 8.60 8.56 2kpnA12 GLU 97 HA 0.00 0.21 0.65 -0.75 4.29 4.40 2kpnA12 GLU 97 HB2 0.00 0.02 -0.05 -0.04 2.09 2.02 2kpnA12 GLU 97 HB3 0.00 0.02 0.10 -0.04 1.99 2.07 2kpnA12 GLU 97 HG2 0.00 -0.01 0.02 -0.04 2.34 2.32 2kpnA12 GLU 97 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33