============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 5 0.900 15.859 23.932 6.947 -99.200 -91.000 HIS 6 0.900 22.046 26.436 5.692 -99.200 -91.000 HIS 7 0.900 16.563 26.636 -1.316 -99.200 -91.000 HIS 8 0.900 24.010 24.933 -3.395 -99.200 -91.000 HIS 9 0.900 18.112 20.247 -4.267 -99.200 -91.000 HIS 10 0.900 24.768 21.505 -10.345 -99.200 -91.000 TYR 18 0.840 7.352 13.206 -14.587 -99.200 -91.000 PHE 19 1.000 4.494 6.539 -19.809 -99.200 -91.000 HIS 22 0.900 0.013 13.540 -19.524 -99.200 -91.000 PHE 41 1.000 9.063 17.250 -44.654 -99.200 -91.000 PHE 55 1.000 -3.402 18.813 -35.363 -99.200 -91.000 PHE 64 1.000 1.959 4.759 -48.486 -99.200 -91.000 HIS 73 0.900 -9.378 2.214 -48.845 -99.200 -91.000 HIS 88 0.900 -12.848 15.656 -33.186 -99.200 -91.000 PHE 90 1.000 -4.466 12.475 -39.568 -99.200 -91.000 HIS 95 0.900 3.087 15.080 -51.403 -99.200 -91.000 TYR 100 0.840 11.248 17.172 -48.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kdnA12 MET 1 HA 0.01 -0.10 0.20 -0.75 4.52 3.89 2kdnA12 MET 1 HB2 0.01 -0.02 0.05 -0.04 2.15 2.15 2kdnA12 MET 1 HB3 0.01 -0.02 0.09 -0.04 2.03 2.07 2kdnA12 MET 1 HG2 0.01 0.03 -0.27 -0.04 2.63 2.35 2kdnA12 MET 1 HG3 0.01 -0.01 -0.02 -0.04 2.56 2.50 2kdnA12 MET 1 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 2kdnA12 GLY 2 H 0.02 0.14 0.01 -0.55 8.43 8.04 2kdnA12 GLY 2 HA2 0.01 0.07 0.38 -0.51 4.01 3.96 2kdnA12 GLY 2 HA3 0.02 0.02 0.43 -0.51 4.01 3.96 2kdnA12 SER 3 H 0.02 0.17 0.16 -0.55 8.46 8.27 2kdnA12 SER 3 HA 0.03 0.21 0.93 -0.75 4.49 4.91 2kdnA12 SER 3 HB2 0.03 0.00 0.05 -0.04 3.95 3.99 2kdnA12 SER 3 HB3 0.04 -0.02 0.04 -0.04 3.93 3.95 2kdnA12 SER 4 H 0.05 0.20 0.03 -0.55 8.46 8.20 2kdnA12 SER 4 HA 0.07 0.16 0.70 -0.75 4.49 4.66 2kdnA12 SER 4 HB2 0.07 -0.01 0.13 -0.04 3.95 4.10 2kdnA12 SER 4 HB3 0.07 0.02 -0.00 -0.04 3.93 3.98 2kdnA12 HIS 5 H 0.13 0.18 -0.03 -0.55 8.41 8.15 2kdnA12 HIS 5 HA -0.13 0.08 0.66 -0.75 4.63 4.48 2kdnA12 HIS 5 HB2 -0.02 -0.03 0.10 -0.04 3.26 3.27 2kdnA12 HIS 5 HB3 0.01 0.01 0.15 -0.04 3.20 3.32 2kdnA12 HIS 5 HD2 -0.06 -0.02 0.00 -0.04 6.97 6.84 2kdnA12 HIS 5 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.66 2kdnA12 HIS 6 H -0.58 0.20 0.23 -0.55 8.41 7.71 2kdnA12 HIS 6 HA -0.00 0.04 0.42 -0.75 4.63 4.34 2kdnA12 HIS 6 HB2 -0.07 0.04 -0.03 -0.04 3.26 3.15 2kdnA12 HIS 6 HB3 -0.05 0.02 0.04 -0.04 3.20 3.18 2kdnA12 HIS 6 HD2 -0.06 -0.01 -0.07 -0.04 6.97 6.79 2kdnA12 HIS 6 HE1 -0.05 -0.01 0.05 -0.04 7.75 7.71 2kdnA12 HIS 7 H -0.02 0.17 0.22 -0.55 8.41 8.24 2kdnA12 HIS 7 HA 0.10 0.18 0.91 -0.75 4.63 5.07 2kdnA12 HIS 7 HB2 0.08 -0.02 0.04 -0.04 3.26 3.32 2kdnA12 HIS 7 HB3 0.09 0.06 -0.02 -0.04 3.20 3.29 2kdnA12 HIS 7 HD2 -0.12 -0.05 -0.19 -0.04 6.97 6.56 2kdnA12 HIS 7 HE1 0.03 0.01 0.02 -0.04 7.75 7.76 2kdnA12 HIS 8 H 0.21 0.23 0.03 -0.55 8.41 8.33 2kdnA12 HIS 8 HA -0.09 0.03 0.36 -0.75 4.63 4.18 2kdnA12 HIS 8 HB2 -0.08 0.19 -0.08 -0.04 3.26 3.25 2kdnA12 HIS 8 HB3 0.01 -0.01 -0.01 -0.04 3.20 3.14 2kdnA12 HIS 8 HD2 -0.08 0.05 0.04 -0.04 6.97 6.93 2kdnA12 HIS 8 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.65 2kdnA12 HIS 9 H -0.49 0.24 0.06 -0.55 8.41 7.67 2kdnA12 HIS 9 HA -0.03 0.10 0.48 -0.75 4.63 4.42 2kdnA12 HIS 9 HB2 0.01 0.03 -0.05 -0.04 3.26 3.21 2kdnA12 HIS 9 HB3 0.03 0.12 -0.01 -0.04 3.20 3.30 2kdnA12 HIS 9 HD2 0.07 0.00 -0.15 -0.04 6.97 6.84 2kdnA12 HIS 9 HE1 -0.01 0.01 0.00 -0.04 7.75 7.71 2kdnA12 HIS 10 H 0.10 0.20 0.03 -0.55 8.41 8.19 2kdnA12 HIS 10 HA -0.05 0.13 0.85 -0.75 4.63 4.81 2kdnA12 HIS 10 HB2 -0.04 0.00 0.09 -0.04 3.26 3.27 2kdnA12 HIS 10 HB3 0.01 0.02 0.21 -0.04 3.20 3.39 2kdnA12 HIS 10 HD2 0.01 -0.02 -0.12 -0.04 6.97 6.80 2kdnA12 HIS 10 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 2kdnA12 SER 11 H -0.05 0.30 0.04 -0.55 8.46 8.21 2kdnA12 SER 11 HA 0.05 0.19 0.89 -0.75 4.49 4.86 2kdnA12 SER 11 HB2 0.09 -0.00 0.02 -0.04 3.95 4.02 2kdnA12 SER 11 HB3 0.01 0.04 -0.10 -0.04 3.93 3.84 2kdnA12 SER 12 H 0.02 0.27 0.07 -0.55 8.46 8.27 2kdnA12 SER 12 HA -0.02 0.12 0.98 -0.75 4.49 4.82 2kdnA12 SER 12 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 2kdnA12 SER 12 HB3 -0.04 0.03 -0.06 -0.04 3.93 3.81 2kdnA12 GLY 13 H 0.01 0.10 0.04 -0.55 8.43 8.03 2kdnA12 GLY 13 HA2 0.02 -0.05 0.33 -0.51 4.01 3.80 2kdnA12 GLY 13 HA3 0.02 0.30 0.97 -0.51 4.01 4.79 2kdnA12 ARG 14 H 0.03 -0.02 0.23 -0.55 8.46 8.16 2kdnA12 ARG 14 HA 0.03 0.30 0.88 -0.75 4.34 4.79 2kdnA12 ARG 14 HB2 0.06 0.05 0.10 -0.04 1.90 2.06 2kdnA12 ARG 14 HB3 0.02 0.08 -0.07 -0.04 1.80 1.79 2kdnA12 ARG 14 HG2 0.05 -0.02 -0.03 -0.04 1.67 1.64 2kdnA12 ARG 14 HG3 0.04 0.07 -0.02 -0.04 1.67 1.72 2kdnA12 ARG 14 HD2 0.02 0.13 0.00 -0.04 3.22 3.33 2kdnA12 ARG 14 HD3 0.02 -0.15 -0.10 -0.04 3.22 2.94 2kdnA12 GLU 15 H 0.06 -0.05 0.20 -0.55 8.60 8.26 2kdnA12 GLU 15 HA 0.38 0.19 0.55 -0.75 4.29 4.65 2kdnA12 GLU 15 HB2 0.05 0.07 0.19 -0.04 2.09 2.36 2kdnA12 GLU 15 HB3 0.02 0.04 0.11 -0.04 1.99 2.11 2kdnA12 GLU 15 HG2 0.05 0.04 -0.06 -0.04 2.34 2.32 2kdnA12 GLU 15 HG3 0.01 0.08 0.03 -0.04 2.34 2.42 2kdnA12 ASN 16 H 0.07 0.06 -0.60 -0.55 8.53 7.51 2kdnA12 ASN 16 HA 0.07 0.18 0.36 -0.75 4.76 4.61 2kdnA12 ASN 16 HB2 0.03 0.07 0.04 -0.04 2.88 2.97 2kdnA12 ASN 16 HB3 0.03 -0.06 -0.02 -0.04 2.79 2.70 2kdnA12 ASN 16 HD21 0.03 -0.19 -0.35 -0.04 7.03 6.47 2kdnA12 ASN 16 HD22 0.01 0.11 -0.13 -0.04 7.74 7.68 2kdnA12 LEU 17 H 0.02 0.12 -0.46 -0.55 8.37 7.51 2kdnA12 LEU 17 HA -0.07 0.12 0.44 -0.75 4.35 4.09 2kdnA12 LEU 17 HB2 -0.39 0.04 0.04 -0.04 1.64 1.29 2kdnA12 LEU 17 HB3 -0.32 -0.01 0.05 -0.04 1.64 1.33 2kdnA12 LEU 17 HG -0.08 0.02 -0.00 -0.04 1.64 1.53 2kdnA12 LEU 17 HD13 -0.03 0.03 -0.03 -0.04 0.93 0.86 2kdnA12 LEU 17 HD23 -0.10 0.00 0.02 -0.04 0.89 0.77 2kdnA12 TYR 18 H 0.15 0.31 -0.49 -0.55 8.29 7.71 2kdnA12 TYR 18 HA 0.10 0.10 0.81 -0.75 4.56 4.82 2kdnA12 TYR 18 HB2 -0.03 0.16 0.17 -0.04 3.06 3.31 2kdnA12 TYR 18 HB3 -0.09 -0.13 0.06 -0.04 2.98 2.78 2kdnA12 TYR 18 HD2 -0.02 -0.01 0.05 -0.04 7.15 7.13 2kdnA12 TYR 18 HE2 0.00 0.03 -0.01 -0.04 6.85 6.83 2kdnA12 PHE 19 H 0.30 0.14 0.14 -0.55 8.34 8.37 2kdnA12 PHE 19 HA 0.03 0.26 0.58 -0.75 4.62 4.74 2kdnA12 PHE 19 HB2 0.01 0.05 0.12 -0.04 3.15 3.28 2kdnA12 PHE 19 HB3 0.00 0.08 -0.01 -0.04 3.06 3.10 2kdnA12 PHE 19 HD2 0.01 0.06 0.03 -0.04 7.28 7.34 2kdnA12 PHE 19 HE2 0.03 0.05 -0.00 -0.04 7.38 7.42 2kdnA12 PHE 19 HZ 0.04 0.03 -0.00 -0.04 7.32 7.35 2kdnA12 GLN 20 H -0.14 0.04 -0.45 -0.55 8.47 7.38 2kdnA12 GLN 20 HA -0.21 -0.00 0.14 -0.75 4.36 3.53 2kdnA12 GLN 20 HB2 -0.07 0.30 -0.13 -0.04 2.15 2.22 2kdnA12 GLN 20 HB3 -0.11 -0.06 0.15 -0.04 2.02 1.96 2kdnA12 GLN 20 HG2 -0.04 0.02 -0.07 -0.04 2.40 2.26 2kdnA12 GLN 20 HG3 -0.08 -0.04 -0.04 -0.04 2.39 2.18 2kdnA12 GLN 20 HE21 -0.06 -0.09 -0.09 -0.04 6.97 6.69 2kdnA12 GLN 20 HE22 0.04 0.32 -0.06 -0.04 7.69 7.95 2kdnA12 GLY 21 H -0.96 -0.04 -0.20 -0.55 8.43 6.69 2kdnA12 GLY 21 HA2 -0.50 0.15 0.27 -0.51 4.01 3.42 2kdnA12 GLY 21 HA3 -0.78 0.02 0.23 -0.51 4.01 2.97 2kdnA12 HIS 22 H -0.32 0.06 -0.26 -0.55 8.41 7.34 2kdnA12 HIS 22 HA -0.09 0.14 0.70 -0.75 4.63 4.63 2kdnA12 HIS 22 HB2 -0.04 -0.01 -0.04 -0.04 3.26 3.13 2kdnA12 HIS 22 HB3 -0.05 0.09 -0.15 -0.04 3.20 3.04 2kdnA12 HIS 22 HD2 -0.06 -0.05 -0.05 -0.04 6.97 6.77 2kdnA12 HIS 22 HE1 -0.01 0.02 0.01 -0.04 7.75 7.73 2kdnA12 MET 23 H -0.07 0.16 -0.05 -0.55 8.47 7.96 2kdnA12 MET 23 HA -0.15 0.24 0.94 -0.75 4.52 4.79 2kdnA12 MET 23 HB2 -0.08 -0.02 0.07 -0.04 2.15 2.07 2kdnA12 MET 23 HB3 -0.10 0.03 0.03 -0.04 2.03 1.95 2kdnA12 MET 23 HG2 -0.15 0.10 -0.22 -0.04 2.63 2.32 2kdnA12 MET 23 HG3 -0.11 0.06 -0.04 -0.04 2.56 2.43 2kdnA12 MET 23 HE3 -0.14 0.01 0.01 -0.04 2.10 1.94 2kdnA12 CYS 24 H -0.04 0.15 0.11 -0.55 8.50 8.17 2kdnA12 CYS 24 HA -0.01 0.18 0.56 -0.75 4.58 4.55 2kdnA12 CYS 24 HB2 -0.04 0.26 -0.11 -0.04 2.97 3.04 2kdnA12 CYS 24 HB3 -0.05 -0.06 0.03 -0.04 2.97 2.85 2kdnA12 ILE 25 H 0.01 0.27 0.13 -0.55 8.25 8.12 2kdnA12 ILE 25 HA -0.01 0.14 0.45 -0.75 4.18 4.00 2kdnA12 ILE 25 HB 0.03 0.07 0.13 -0.04 1.89 2.07 2kdnA12 ILE 25 HG12 0.04 0.14 0.05 -0.04 1.49 1.68 2kdnA12 ILE 25 HG13 0.02 -0.06 -0.06 -0.04 1.21 1.08 2kdnA12 ILE 25 HG23 0.08 0.01 0.02 -0.04 0.93 1.00 2kdnA12 ILE 25 HD13 -0.01 0.01 0.10 -0.04 0.88 0.93 2kdnA12 GLN 26 H -0.06 0.09 -0.18 -0.55 8.47 7.77 2kdnA12 GLN 26 HA -0.31 0.11 0.37 -0.75 4.36 3.78 2kdnA12 GLN 26 HB2 -0.28 0.04 0.05 -0.04 2.15 1.91 2kdnA12 GLN 26 HB3 -0.15 -0.01 0.02 -0.04 2.02 1.84 2kdnA12 GLN 26 HG2 -0.25 0.01 -0.20 -0.04 2.40 1.92 2kdnA12 GLN 26 HG3 -0.68 -0.01 -0.02 -0.04 2.39 1.64 2kdnA12 GLN 26 HE21 -0.16 -0.05 -0.03 -0.04 6.97 6.70 2kdnA12 GLN 26 HE22 -0.09 0.06 0.00 -0.04 7.69 7.62 2kdnA12 LYS 27 H -0.08 0.08 -0.35 -0.55 8.42 7.51 2kdnA12 LYS 27 HA -0.09 0.07 0.43 -0.75 4.32 3.97 2kdnA12 LYS 27 HB2 -0.07 -0.00 0.06 -0.04 1.87 1.82 2kdnA12 LYS 27 HB3 -0.06 0.10 0.15 -0.04 1.79 1.94 2kdnA12 LYS 27 HG2 -0.06 0.01 -0.02 -0.04 1.46 1.35 2kdnA12 LYS 27 HG3 -0.05 0.06 -0.25 -0.04 1.46 1.18 2kdnA12 LYS 27 HD2 -0.04 0.06 -0.01 -0.04 1.69 1.65 2kdnA12 LYS 27 HD3 -0.06 -0.09 0.11 -0.04 1.68 1.60 2kdnA12 LYS 27 HE2 -0.06 -0.04 -0.01 -0.04 2.99 2.84 2kdnA12 LYS 27 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.91 2kdnA12 VAL 28 H -0.06 0.27 -0.28 -0.55 8.24 7.62 2kdnA12 VAL 28 HA -0.04 0.08 0.40 -0.75 4.13 3.81 2kdnA12 VAL 28 HB -0.05 0.15 0.22 -0.04 2.12 2.41 2kdnA12 VAL 28 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.84 2kdnA12 VAL 28 HG23 -0.02 0.06 0.07 -0.04 0.95 1.02 2kdnA12 ILE 29 H -0.09 0.44 -0.07 -0.55 8.25 7.98 2kdnA12 ILE 29 HA -0.12 0.06 0.39 -0.75 4.18 3.76 2kdnA12 ILE 29 HB -0.12 0.04 0.10 -0.04 1.89 1.86 2kdnA12 ILE 29 HG12 -0.16 -0.02 -0.08 -0.04 1.49 1.19 2kdnA12 ILE 29 HG13 -0.20 0.02 -0.02 -0.04 1.21 0.96 2kdnA12 ILE 29 HG23 -0.21 -0.01 -0.20 -0.04 0.93 0.46 2kdnA12 ILE 29 HD13 -0.07 -0.00 -0.00 -0.04 0.88 0.77 2kdnA12 GLU 30 H -0.10 0.51 -0.21 -0.55 8.60 8.25 2kdnA12 GLU 30 HA -0.05 -0.03 0.28 -0.75 4.29 3.74 2kdnA12 GLU 30 HB2 -0.11 0.05 0.08 -0.04 2.09 2.07 2kdnA12 GLU 30 HB3 -0.08 0.06 0.17 -0.04 1.99 2.10 2kdnA12 GLU 30 HG2 -0.06 0.02 -0.24 -0.04 2.34 2.01 2kdnA12 GLU 30 HG3 -0.09 -0.07 -0.06 -0.04 2.34 2.09 2kdnA12 ASP 31 H -0.06 0.65 -0.23 -0.55 8.40 8.21 2kdnA12 ASP 31 HA -0.03 0.01 0.31 -0.75 4.63 4.16 2kdnA12 ASP 31 HB2 -0.04 0.01 0.11 -0.04 2.71 2.75 2kdnA12 ASP 31 HB3 -0.03 0.10 0.13 -0.04 2.70 2.85 2kdnA12 LYS 32 H -0.05 0.48 -0.18 -0.55 8.42 8.12 2kdnA12 LYS 32 HA -0.03 0.05 0.33 -0.75 4.32 3.92 2kdnA12 LYS 32 HB2 -0.05 0.08 0.12 -0.04 1.87 1.99 2kdnA12 LYS 32 HB3 -0.07 0.03 0.20 -0.04 1.79 1.91 2kdnA12 LYS 32 HG2 -0.06 -0.03 -0.05 -0.04 1.46 1.28 2kdnA12 LYS 32 HG3 -0.04 -0.04 -0.29 -0.04 1.46 1.05 2kdnA12 LYS 32 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.61 2kdnA12 LYS 32 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.65 2kdnA12 LYS 32 HE2 -0.02 0.02 0.01 -0.04 2.99 2.95 2kdnA12 LYS 32 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.87 2kdnA12 LEU 33 H -0.04 0.53 -0.04 -0.55 8.37 8.27 2kdnA12 LEU 33 HA -0.00 0.06 0.48 -0.75 4.35 4.13 2kdnA12 LEU 33 HB2 0.04 -0.06 0.02 -0.04 1.64 1.60 2kdnA12 LEU 33 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.61 2kdnA12 LEU 33 HG -0.02 0.41 0.10 -0.04 1.64 2.08 2kdnA12 LEU 33 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.72 2kdnA12 LEU 33 HD23 0.07 -0.04 -0.10 -0.04 0.89 0.78 2kdnA12 SER 34 H -0.02 0.37 -0.39 -0.55 8.46 7.87 2kdnA12 SER 34 HA -0.00 -0.05 0.43 -0.75 4.49 4.12 2kdnA12 SER 34 HB2 -0.03 0.24 0.14 -0.04 3.95 4.26 2kdnA12 SER 34 HB3 -0.02 0.07 0.09 -0.04 3.93 4.02 2kdnA12 SER 35 H -0.01 0.53 -0.18 -0.55 8.46 8.25 2kdnA12 SER 35 HA -0.01 0.05 0.46 -0.75 4.49 4.24 2kdnA12 SER 35 HB2 -0.01 0.12 0.11 -0.04 3.95 4.12 2kdnA12 SER 35 HB3 -0.01 -0.05 0.06 -0.04 3.93 3.89 2kdnA12 ALA 36 H -0.00 0.13 -0.49 -0.55 8.40 7.49 2kdnA12 ALA 36 HA -0.01 0.10 0.49 -0.75 4.34 4.17 2kdnA12 ALA 36 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2kdnA12 LEU 37 H 0.02 0.60 0.11 -0.55 8.37 8.54 2kdnA12 LEU 37 HA -0.04 0.08 0.51 -0.75 4.35 4.15 2kdnA12 LEU 37 HB2 0.07 0.05 0.01 -0.04 1.64 1.73 2kdnA12 LEU 37 HB3 0.09 -0.10 -0.08 -0.04 1.64 1.51 2kdnA12 LEU 37 HG 0.08 0.03 0.01 -0.04 1.64 1.72 2kdnA12 LEU 37 HD13 0.23 -0.02 -0.07 -0.04 0.93 1.03 2kdnA12 LEU 37 HD23 0.13 -0.00 -0.12 -0.04 0.89 0.86 2kdnA12 LYS 38 H 0.00 0.16 -0.10 -0.55 8.42 7.92 2kdnA12 LYS 38 HA -0.01 0.24 0.42 -0.75 4.32 4.23 2kdnA12 LYS 38 HB2 -0.02 0.11 -0.24 -0.04 1.87 1.68 2kdnA12 LYS 38 HB3 -0.02 0.03 0.07 -0.04 1.79 1.83 2kdnA12 LYS 38 HG2 -0.01 -0.12 -0.02 -0.04 1.46 1.27 2kdnA12 LYS 38 HG3 -0.01 0.06 -0.03 -0.04 1.46 1.45 2kdnA12 LYS 38 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 2kdnA12 LYS 38 HD3 -0.01 -0.07 -0.02 -0.04 1.68 1.54 2kdnA12 LYS 38 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2kdnA12 LYS 38 HE3 -0.01 0.17 0.01 -0.04 2.99 3.12 2kdnA12 PRO 39 HA 0.03 0.01 0.66 -0.51 4.44 4.63 2kdnA12 PRO 39 HB2 0.00 0.10 -0.04 -0.04 2.28 2.30 2kdnA12 PRO 39 HB3 0.05 -0.09 -0.14 -0.04 2.02 1.80 2kdnA12 PRO 39 HG2 -0.04 0.02 -0.17 -0.04 2.03 1.80 2kdnA12 PRO 39 HG3 -0.00 -0.01 -0.06 -0.04 2.03 1.92 2kdnA12 PRO 39 HD2 -0.01 0.14 0.18 -0.04 3.68 3.94 2kdnA12 PRO 39 HD3 0.00 0.06 0.19 -0.04 3.65 3.86 2kdnA12 THR 40 H 0.04 0.51 0.47 -0.55 8.28 8.74 2kdnA12 THR 40 HA 0.02 0.20 0.82 -0.75 4.39 4.68 2kdnA12 THR 40 HB 0.05 0.01 0.10 -0.04 4.32 4.44 2kdnA12 THR 40 HG23 0.03 -0.01 0.06 -0.04 1.22 1.26 2kdnA12 PHE 41 H 0.04 0.32 0.18 -0.55 8.34 8.33 2kdnA12 PHE 41 HA -0.14 0.18 0.64 -0.75 4.62 4.55 2kdnA12 PHE 41 HB2 -0.56 0.07 -0.11 -0.04 3.15 2.52 2kdnA12 PHE 41 HB3 -0.48 -0.11 0.04 -0.04 3.06 2.47 2kdnA12 PHE 41 HD2 -0.23 -0.00 -0.10 -0.04 7.28 6.90 2kdnA12 PHE 41 HE2 0.00 0.01 -0.10 -0.04 7.38 7.25 2kdnA12 PHE 41 HZ 0.04 0.01 -0.10 -0.04 7.32 7.24 2kdnA12 LEU 42 H -0.69 0.27 0.07 -0.55 8.37 7.48 2kdnA12 LEU 42 HA -0.28 0.36 0.95 -0.75 4.35 4.63 2kdnA12 LEU 42 HB2 -0.12 0.02 -0.18 -0.04 1.64 1.31 2kdnA12 LEU 42 HB3 -0.19 0.01 0.02 -0.04 1.64 1.44 2kdnA12 LEU 42 HG -0.13 -0.07 -0.29 -0.04 1.64 1.11 2kdnA12 LEU 42 HD13 -0.03 0.05 -0.10 -0.04 0.93 0.81 2kdnA12 LEU 42 HD23 -0.06 -0.00 -0.06 -0.04 0.89 0.73 2kdnA12 GLU 43 H -0.23 0.52 0.21 -0.55 8.60 8.55 2kdnA12 GLU 43 HA -0.21 0.14 0.79 -0.75 4.29 4.26 2kdnA12 GLU 43 HB2 -0.34 0.06 -0.12 -0.04 2.09 1.64 2kdnA12 GLU 43 HB3 -0.05 -0.04 0.07 -0.04 1.99 1.93 2kdnA12 GLU 43 HG2 0.01 -0.04 -0.38 -0.04 2.34 1.89 2kdnA12 GLU 43 HG3 -0.03 0.03 -0.01 -0.04 2.34 2.29 2kdnA12 LEU 44 H -0.09 0.20 0.08 -0.55 8.37 8.02 2kdnA12 LEU 44 HA 0.01 0.22 1.00 -0.75 4.35 4.82 2kdnA12 LEU 44 HB2 -0.14 -0.01 0.11 -0.04 1.64 1.56 2kdnA12 LEU 44 HB3 -0.15 -0.01 -0.09 -0.04 1.64 1.34 2kdnA12 LEU 44 HG 0.05 0.02 -0.13 -0.04 1.64 1.53 2kdnA12 LEU 44 HD13 -0.07 -0.02 -0.20 -0.04 0.93 0.60 2kdnA12 LEU 44 HD23 -0.17 -0.00 -0.08 -0.04 0.89 0.60 2kdnA12 VAL 45 H 0.06 0.82 0.35 -0.55 8.24 8.92 2kdnA12 VAL 45 HA 0.08 0.14 0.79 -0.75 4.13 4.39 2kdnA12 VAL 45 HB 0.04 -0.02 0.10 -0.04 2.12 2.20 2kdnA12 VAL 45 HG13 0.05 0.02 -0.15 -0.04 0.97 0.84 2kdnA12 VAL 45 HG23 0.05 0.03 -0.12 -0.04 0.95 0.87 2kdnA12 ASP 46 H 0.13 0.21 0.15 -0.55 8.40 8.34 2kdnA12 ASP 46 HA 0.13 0.10 0.65 -0.75 4.63 4.75 2kdnA12 ASP 46 HB2 0.25 0.02 0.10 -0.04 2.71 3.05 2kdnA12 ASP 46 HB3 0.08 0.03 0.24 -0.04 2.70 3.01 2kdnA12 LYS 47 H -0.04 0.35 0.24 -0.55 8.42 8.41 2kdnA12 LYS 47 HA -0.01 0.14 0.60 -0.75 4.32 4.30 2kdnA12 LYS 47 HB2 -0.05 0.09 0.11 -0.04 1.87 1.98 2kdnA12 LYS 47 HB3 -0.02 -0.02 0.11 -0.04 1.79 1.81 2kdnA12 LYS 47 HG2 0.00 0.12 -0.01 -0.04 1.46 1.53 2kdnA12 LYS 47 HG3 -0.04 0.01 -0.06 -0.04 1.46 1.33 2kdnA12 LYS 47 HD2 0.01 0.03 -0.26 -0.04 1.69 1.43 2kdnA12 LYS 47 HD3 0.01 -0.02 -0.15 -0.04 1.68 1.48 2kdnA12 LYS 47 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2kdnA12 LYS 47 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 2kdnA12 SER 48 H -0.03 0.44 -0.30 -0.55 8.46 8.03 2kdnA12 SER 48 HA -0.05 0.55 0.56 -0.75 4.49 4.80 2kdnA12 SER 48 HB2 -0.03 0.02 0.18 -0.04 3.95 4.09 2kdnA12 SER 48 HB3 -0.06 -0.07 0.10 -0.04 3.93 3.86 2kdnA12 CYS 49 H -0.02 0.04 -0.84 -0.55 8.50 7.13 2kdnA12 CYS 49 HA -0.01 0.08 0.40 -0.75 4.58 4.30 2kdnA12 CYS 49 HB2 -0.01 -0.02 0.04 -0.04 2.97 2.95 2kdnA12 CYS 49 HB3 -0.01 -0.01 0.02 -0.04 2.97 2.93 2kdnA12 GLY 50 H -0.02 0.14 -0.11 -0.55 8.43 7.89 2kdnA12 GLY 50 HA2 -0.02 0.20 0.65 -0.51 4.01 4.34 2kdnA12 GLY 50 HA3 -0.02 -0.01 0.27 -0.51 4.01 3.75 2kdnA12 CYS 51 H -0.03 0.15 -0.03 -0.55 8.50 8.04 2kdnA12 CYS 51 HA -0.03 0.14 0.70 -0.75 4.58 4.64 2kdnA12 CYS 51 HB2 -0.04 0.09 -0.02 -0.04 2.97 2.97 2kdnA12 CYS 51 HB3 -0.02 -0.01 0.03 -0.04 2.97 2.93 2kdnA12 GLY 52 H -0.04 0.22 0.13 -0.55 8.43 8.20 2kdnA12 GLY 52 HA2 -0.07 0.16 0.94 -0.51 4.01 4.53 2kdnA12 GLY 52 HA3 -0.04 0.07 0.29 -0.51 4.01 3.82 2kdnA12 THR 53 H -0.10 0.15 0.11 -0.55 8.28 7.90 2kdnA12 THR 53 HA -0.14 -0.00 0.29 -0.75 4.39 3.78 2kdnA12 THR 53 HB 0.11 0.05 0.22 -0.04 4.32 4.66 2kdnA12 THR 53 HG23 0.05 -0.00 0.02 -0.04 1.22 1.24 2kdnA12 SER 54 H -0.35 0.14 -0.32 -0.55 8.46 7.39 2kdnA12 SER 54 HA -0.02 0.06 0.66 -0.75 4.49 4.43 2kdnA12 SER 54 HB2 -0.05 0.00 -0.20 -0.04 3.95 3.66 2kdnA12 SER 54 HB3 0.03 0.23 -0.26 -0.04 3.93 3.89 2kdnA12 PHE 55 H 0.29 0.16 0.08 -0.55 8.34 8.32 2kdnA12 PHE 55 HA 0.01 0.16 1.01 -0.75 4.62 5.05 2kdnA12 PHE 55 HB2 0.27 -0.00 -0.07 -0.04 3.15 3.31 2kdnA12 PHE 55 HB3 0.07 0.03 -0.09 -0.04 3.06 3.02 2kdnA12 PHE 55 HD2 0.08 0.04 -0.29 -0.04 7.28 7.06 2kdnA12 PHE 55 HE2 0.03 0.04 -0.14 -0.04 7.38 7.26 2kdnA12 PHE 55 HZ 0.02 -0.00 -0.09 -0.04 7.32 7.21 2kdnA12 ASP 56 H 0.09 0.65 0.33 -0.55 8.40 8.92 2kdnA12 ASP 56 HA -0.43 0.34 0.92 -0.75 4.63 4.70 2kdnA12 ASP 56 HB2 -0.10 0.04 -0.04 -0.04 2.71 2.57 2kdnA12 ASP 56 HB3 -0.03 -0.02 0.10 -0.04 2.70 2.71 2kdnA12 ALA 57 H -0.37 0.70 0.33 -0.55 8.40 8.50 2kdnA12 ALA 57 HA -0.00 0.21 0.98 -0.75 4.34 4.77 2kdnA12 ALA 57 HB3 0.17 0.00 -0.01 -0.04 1.41 1.53 2kdnA12 VAL 58 H 0.00 0.78 0.36 -0.55 8.24 8.83 2kdnA12 VAL 58 HA 0.08 0.13 0.86 -0.75 4.13 4.44 2kdnA12 VAL 58 HB 0.07 -0.08 0.22 -0.04 2.12 2.29 2kdnA12 VAL 58 HG13 0.27 0.01 -0.17 -0.04 0.97 1.03 2kdnA12 VAL 58 HG23 0.09 0.02 -0.01 -0.04 0.95 1.01 2kdnA12 ILE 59 H 0.07 0.56 0.26 -0.55 8.25 8.60 2kdnA12 ILE 59 HA 0.04 0.19 0.98 -0.75 4.18 4.64 2kdnA12 ILE 59 HB 0.07 0.01 -0.10 -0.04 1.89 1.84 2kdnA12 ILE 59 HG12 0.10 0.04 -0.13 -0.04 1.49 1.45 2kdnA12 ILE 59 HG13 0.16 0.02 -0.13 -0.04 1.21 1.22 2kdnA12 ILE 59 HG23 0.04 -0.02 0.02 -0.04 0.93 0.93 2kdnA12 ILE 59 HD13 0.28 -0.02 -0.27 -0.04 0.88 0.83 2kdnA12 VAL 60 H 0.07 0.69 0.27 -0.55 8.24 8.71 2kdnA12 VAL 60 HA 0.16 0.38 0.91 -0.75 4.13 4.83 2kdnA12 VAL 60 HB 0.10 0.00 0.21 -0.04 2.12 2.39 2kdnA12 VAL 60 HG13 0.04 -0.04 -0.42 -0.04 0.97 0.51 2kdnA12 VAL 60 HG23 0.17 0.01 -0.27 -0.04 0.95 0.82 2kdnA12 SER 61 H 0.15 0.73 0.34 -0.55 8.46 9.14 2kdnA12 SER 61 HA 0.06 0.05 0.83 -0.75 4.49 4.68 2kdnA12 SER 61 HB2 0.06 0.01 -0.16 -0.04 3.95 3.81 2kdnA12 SER 61 HB3 0.10 -0.00 -0.08 -0.04 3.93 3.90 2kdnA12 ASN 62 H 0.03 0.29 0.25 -0.55 8.53 8.55 2kdnA12 ASN 62 HA 0.05 0.03 0.65 -0.75 4.76 4.74 2kdnA12 ASN 62 HB2 0.00 0.11 0.15 -0.04 2.88 3.10 2kdnA12 ASN 62 HB3 0.01 0.04 0.11 -0.04 2.79 2.91 2kdnA12 ASN 62 HD21 0.03 0.01 0.05 -0.04 7.03 7.09 2kdnA12 ASN 62 HD22 0.03 0.01 0.11 -0.04 7.74 7.84 2kdnA12 ASN 63 H -0.06 0.13 -0.25 -0.55 8.53 7.81 2kdnA12 ASN 63 HA -0.17 0.09 0.38 -0.75 4.76 4.30 2kdnA12 ASN 63 HB2 -0.20 0.22 0.15 -0.04 2.88 3.00 2kdnA12 ASN 63 HB3 -0.45 -0.05 -0.03 -0.04 2.79 2.21 2kdnA12 ASN 63 HD21 -2.39 -0.06 -0.26 -0.04 7.03 4.27 2kdnA12 ASN 63 HD22 -0.73 -0.01 -0.06 -0.04 7.74 6.89 2kdnA12 PHE 64 H 0.04 0.23 -0.66 -0.55 8.34 7.39 2kdnA12 PHE 64 HA 0.02 0.18 0.90 -0.75 4.62 4.96 2kdnA12 PHE 64 HB2 0.02 0.10 -0.02 -0.04 3.15 3.21 2kdnA12 PHE 64 HB3 0.01 -0.06 0.13 -0.04 3.06 3.10 2kdnA12 PHE 64 HD2 0.02 -0.01 -0.03 -0.04 7.28 7.22 2kdnA12 PHE 64 HE2 0.02 -0.01 -0.23 -0.04 7.38 7.12 2kdnA12 PHE 64 HZ 0.02 0.02 -0.08 -0.04 7.32 7.24 2kdnA12 GLU 65 H 0.05 0.77 -0.06 -0.55 8.60 8.82 2kdnA12 GLU 65 HA 0.09 0.05 0.38 -0.75 4.29 4.06 2kdnA12 GLU 65 HB2 0.05 -0.00 0.17 -0.04 2.09 2.26 2kdnA12 GLU 65 HB3 0.06 -0.11 0.23 -0.04 1.99 2.13 2kdnA12 GLU 65 HG2 0.02 -0.07 0.10 -0.04 2.34 2.36 2kdnA12 GLU 65 HG3 0.02 0.37 0.20 -0.04 2.34 2.89 2kdnA12 ASP 66 H 0.06 0.12 -0.47 -0.55 8.40 7.56 2kdnA12 ASP 66 HA 0.04 0.17 0.52 -0.75 4.63 4.60 2kdnA12 ASP 66 HB2 0.02 0.02 0.03 -0.04 2.71 2.74 2kdnA12 ASP 66 HB3 0.04 -0.03 -0.03 -0.04 2.70 2.64 2kdnA12 LYS 67 H 0.08 0.22 -0.84 -0.55 8.42 7.33 2kdnA12 LYS 67 HA 0.06 0.07 0.25 -0.75 4.32 3.95 2kdnA12 LYS 67 HB2 0.03 0.20 0.13 -0.04 1.87 2.20 2kdnA12 LYS 67 HB3 0.03 -0.06 0.20 -0.04 1.79 1.92 2kdnA12 LYS 67 HG2 0.03 -0.01 0.01 -0.04 1.46 1.46 2kdnA12 LYS 67 HG3 0.03 0.05 -0.18 -0.04 1.46 1.33 2kdnA12 LYS 67 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 2kdnA12 LYS 67 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.66 2kdnA12 LYS 67 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 2kdnA12 LYS 67 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 2kdnA12 LYS 68 H 0.16 0.22 -0.13 -0.55 8.42 8.12 2kdnA12 LYS 68 HA 0.09 0.12 0.42 -0.75 4.32 4.21 2kdnA12 LYS 68 HB2 0.49 0.03 0.20 -0.04 1.87 2.55 2kdnA12 LYS 68 HB3 0.18 -0.13 0.07 -0.04 1.79 1.88 2kdnA12 LYS 68 HG2 0.12 -0.17 -0.08 -0.04 1.46 1.29 2kdnA12 LYS 68 HG3 0.05 0.22 0.09 -0.04 1.46 1.79 2kdnA12 LYS 68 HD2 0.06 0.09 -0.21 -0.04 1.69 1.59 2kdnA12 LYS 68 HD3 0.04 0.03 -0.05 -0.04 1.68 1.65 2kdnA12 LYS 68 HE2 0.03 0.07 0.01 -0.04 2.99 3.06 2kdnA12 LYS 68 HE3 0.07 -0.17 0.01 -0.04 2.99 2.86 2kdnA12 LEU 69 H 0.05 0.48 0.33 -0.55 8.37 8.68 2kdnA12 LEU 69 HA 0.01 0.15 0.57 -0.75 4.35 4.32 2kdnA12 LEU 69 HB2 0.01 0.12 0.13 -0.04 1.64 1.85 2kdnA12 LEU 69 HB3 0.01 -0.06 0.21 -0.04 1.64 1.77 2kdnA12 LEU 69 HG -0.00 0.00 0.04 -0.04 1.64 1.63 2kdnA12 LEU 69 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 2kdnA12 LEU 69 HD23 -0.02 -0.00 -0.21 -0.04 0.89 0.61 2kdnA12 LEU 70 H 0.04 0.18 0.12 -0.55 8.37 8.16 2kdnA12 LEU 70 HA 0.04 0.14 0.42 -0.75 4.35 4.19 2kdnA12 LEU 70 HB2 0.02 0.06 0.09 -0.04 1.64 1.77 2kdnA12 LEU 70 HB3 0.00 0.05 0.13 -0.04 1.64 1.78 2kdnA12 LEU 70 HG 0.02 0.08 0.03 -0.04 1.64 1.73 2kdnA12 LEU 70 HD13 0.04 -0.07 0.10 -0.04 0.93 0.95 2kdnA12 LEU 70 HD23 0.05 0.03 -0.23 -0.04 0.89 0.70 2kdnA12 ASP 71 H 0.10 0.02 -0.40 -0.55 8.40 7.58 2kdnA12 ASP 71 HA 0.11 0.11 0.42 -0.75 4.63 4.52 2kdnA12 ASP 71 HB2 0.09 0.00 0.05 -0.04 2.71 2.82 2kdnA12 ASP 71 HB3 0.22 0.04 0.01 -0.04 2.70 2.93 2kdnA12 ARG 72 H 0.16 0.29 -0.39 -0.55 8.46 7.97 2kdnA12 ARG 72 HA 0.17 0.02 0.44 -0.75 4.34 4.22 2kdnA12 ARG 72 HB2 -0.27 0.20 0.20 -0.04 1.90 1.98 2kdnA12 ARG 72 HB3 -0.07 0.12 0.13 -0.04 1.80 1.94 2kdnA12 ARG 72 HG2 -0.40 -0.06 0.06 -0.04 1.67 1.23 2kdnA12 ARG 72 HG3 -0.61 -0.03 0.03 -0.04 1.67 1.02 2kdnA12 ARG 72 HD2 -0.18 -0.03 -0.04 -0.04 3.22 2.93 2kdnA12 ARG 72 HD3 -0.12 0.03 -0.04 -0.04 3.22 3.06 2kdnA12 HIS 73 H 0.15 0.33 -0.35 -0.55 8.41 8.00 2kdnA12 HIS 73 HA 0.01 0.06 0.41 -0.75 4.63 4.35 2kdnA12 HIS 73 HB2 0.00 0.04 0.11 -0.04 3.26 3.38 2kdnA12 HIS 73 HB3 0.02 0.11 0.17 -0.04 3.20 3.46 2kdnA12 HIS 73 HD2 0.02 0.00 -0.16 -0.04 6.97 6.78 2kdnA12 HIS 73 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 2kdnA12 ARG 74 H 0.16 0.52 -0.07 -0.55 8.46 8.53 2kdnA12 ARG 74 HA 0.08 0.05 0.35 -0.75 4.34 4.06 2kdnA12 ARG 74 HB2 0.06 -0.01 0.04 -0.04 1.90 1.95 2kdnA12 ARG 74 HB3 0.10 0.03 0.12 -0.04 1.80 2.01 2kdnA12 ARG 74 HG2 0.11 0.03 0.33 -0.04 1.67 2.10 2kdnA12 ARG 74 HG3 0.07 0.03 0.04 -0.04 1.67 1.77 2kdnA12 ARG 74 HD2 0.07 0.00 -0.10 -0.04 3.22 3.15 2kdnA12 ARG 74 HD3 0.06 -0.08 0.00 -0.04 3.22 3.16 2kdnA12 LEU 75 H 0.11 0.63 -0.07 -0.55 8.37 8.50 2kdnA12 LEU 75 HA 0.05 0.02 0.34 -0.75 4.35 4.00 2kdnA12 LEU 75 HB2 0.21 0.23 0.16 -0.04 1.64 2.20 2kdnA12 LEU 75 HB3 0.15 -0.03 -0.07 -0.04 1.64 1.65 2kdnA12 LEU 75 HG 0.04 0.01 -0.02 -0.04 1.64 1.63 2kdnA12 LEU 75 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 2kdnA12 LEU 75 HD23 0.05 0.00 0.02 -0.04 0.89 0.92 2kdnA12 VAL 76 H 0.06 0.45 -0.25 -0.55 8.24 7.95 2kdnA12 VAL 76 HA 0.04 -0.04 0.41 -0.75 4.13 3.78 2kdnA12 VAL 76 HB -0.04 0.19 0.15 -0.04 2.12 2.38 2kdnA12 VAL 76 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 2kdnA12 VAL 76 HG23 0.02 -0.01 0.05 -0.04 0.95 0.97 2kdnA12 ASN 77 H -0.05 0.44 -0.29 -0.55 8.53 8.08 2kdnA12 ASN 77 HA -0.05 0.02 0.32 -0.75 4.76 4.30 2kdnA12 ASN 77 HB2 -0.05 0.12 0.19 -0.04 2.88 3.10 2kdnA12 ASN 77 HB3 -0.03 -0.04 -0.01 -0.04 2.79 2.66 2kdnA12 ASN 77 HD21 -0.17 -0.04 -0.02 -0.04 7.03 6.77 2kdnA12 ASN 77 HD22 -0.04 -0.02 -0.01 -0.04 7.74 7.62 2kdnA12 THR 78 H 0.00 0.59 -0.11 -0.55 8.28 8.21 2kdnA12 THR 78 HA 0.00 0.02 0.34 -0.75 4.39 4.00 2kdnA12 THR 78 HB 0.01 0.03 0.17 -0.04 4.32 4.50 2kdnA12 THR 78 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 2kdnA12 ILE 79 H 0.01 0.57 0.00 -0.55 8.25 8.28 2kdnA12 ILE 79 HA -0.01 0.10 0.51 -0.75 4.18 4.03 2kdnA12 ILE 79 HB 0.01 0.05 0.13 -0.04 1.89 2.04 2kdnA12 ILE 79 HG12 0.00 -0.01 0.02 -0.04 1.49 1.46 2kdnA12 ILE 79 HG13 -0.00 0.00 -0.01 -0.04 1.21 1.16 2kdnA12 ILE 79 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 2kdnA12 ILE 79 HD13 0.02 -0.01 0.04 -0.04 0.88 0.90 2kdnA12 LEU 80 H -0.01 0.50 -0.00 -0.55 8.37 8.30 2kdnA12 LEU 80 HA -0.08 -0.10 0.31 -0.75 4.35 3.73 2kdnA12 LEU 80 HB2 -0.01 0.49 0.14 -0.04 1.64 2.23 2kdnA12 LEU 80 HB3 -0.04 -0.07 0.08 -0.04 1.64 1.56 2kdnA12 LEU 80 HG -0.13 -0.08 -0.01 -0.04 1.64 1.38 2kdnA12 LEU 80 HD13 0.02 -0.04 0.05 -0.04 0.93 0.91 2kdnA12 LEU 80 HD23 0.15 -0.01 -0.06 -0.04 0.89 0.94 2kdnA12 LYS 81 H -0.02 0.32 -0.69 -0.55 8.42 7.47 2kdnA12 LYS 81 HA -0.02 0.02 0.54 -0.75 4.32 4.10 2kdnA12 LYS 81 HB2 -0.01 0.15 0.17 -0.04 1.87 2.14 2kdnA12 LYS 81 HB3 -0.01 0.16 0.12 -0.04 1.79 2.01 2kdnA12 LYS 81 HG2 -0.01 -0.03 0.00 -0.04 1.46 1.39 2kdnA12 LYS 81 HG3 -0.01 -0.03 -0.28 -0.04 1.46 1.10 2kdnA12 LYS 81 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 2kdnA12 LYS 81 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 2kdnA12 LYS 81 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2kdnA12 LYS 81 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.87 2kdnA12 GLU 82 H -0.03 0.37 -0.09 -0.55 8.60 8.31 2kdnA12 GLU 82 HA -0.03 0.09 0.51 -0.75 4.29 4.11 2kdnA12 GLU 82 HB2 -0.02 0.01 0.11 -0.04 2.09 2.15 2kdnA12 GLU 82 HB3 -0.03 0.10 0.15 -0.04 1.99 2.17 2kdnA12 GLU 82 HG2 -0.03 -0.02 -0.16 -0.04 2.34 2.09 2kdnA12 GLU 82 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 2kdnA12 GLU 83 H -0.06 0.34 -0.05 -0.55 8.60 8.28 2kdnA12 GLU 83 HA -0.10 0.02 0.29 -0.75 4.29 3.74 2kdnA12 GLU 83 HB2 -0.11 0.05 -0.02 -0.04 2.09 1.97 2kdnA12 GLU 83 HB3 -0.15 0.01 0.16 -0.04 1.99 1.96 2kdnA12 GLU 83 HG2 -0.39 -0.02 -0.07 -0.04 2.34 1.83 2kdnA12 GLU 83 HG3 -0.33 -0.01 -0.21 -0.04 2.34 1.75 2kdnA12 LEU 84 H -0.09 0.71 -0.14 -0.55 8.37 8.30 2kdnA12 LEU 84 HA -0.11 -0.10 0.26 -0.75 4.35 3.65 2kdnA12 LEU 84 HB2 -0.03 0.17 0.06 -0.04 1.64 1.81 2kdnA12 LEU 84 HB3 -0.01 -0.01 0.01 -0.04 1.64 1.58 2kdnA12 LEU 84 HG -0.04 0.35 0.10 -0.04 1.64 2.01 2kdnA12 LEU 84 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 2kdnA12 LEU 84 HD23 0.02 -0.04 -0.03 -0.04 0.89 0.80 2kdnA12 GLN 85 H -0.05 0.35 -0.62 -0.55 8.47 7.60 2kdnA12 GLN 85 HA -0.03 0.02 0.37 -0.75 4.36 3.97 2kdnA12 GLN 85 HB2 -0.04 0.07 0.08 -0.04 2.15 2.22 2kdnA12 GLN 85 HB3 -0.02 -0.09 0.11 -0.04 2.02 1.98 2kdnA12 GLN 85 HG2 -0.03 0.23 0.20 -0.04 2.40 2.77 2kdnA12 GLN 85 HG3 -0.02 -0.11 0.09 -0.04 2.39 2.31 2kdnA12 GLN 85 HE21 -0.03 0.22 0.09 -0.04 6.97 7.21 2kdnA12 GLN 85 HE22 -0.01 -0.10 0.02 -0.04 7.69 7.56 2kdnA12 ASN 86 H -0.08 0.49 -0.36 -0.55 8.53 8.02 2kdnA12 ASN 86 HA -0.07 0.12 0.74 -0.75 4.76 4.80 2kdnA12 ASN 86 HB2 -0.08 0.03 0.05 -0.04 2.88 2.85 2kdnA12 ASN 86 HB3 -0.04 -0.12 0.16 -0.04 2.79 2.74 2kdnA12 ASN 86 HD21 -0.07 0.23 0.09 -0.04 7.03 7.24 2kdnA12 ASN 86 HD22 -0.04 -0.03 -0.03 -0.04 7.74 7.60 2kdnA12 ILE 87 H -0.13 0.73 -0.15 -0.55 8.25 8.15 2kdnA12 ILE 87 HA -0.23 0.18 0.91 -0.75 4.18 4.29 2kdnA12 ILE 87 HB -0.00 0.03 -0.05 -0.04 1.89 1.82 2kdnA12 ILE 87 HG12 -0.10 -0.01 -0.35 -0.04 1.49 0.99 2kdnA12 ILE 87 HG13 -0.15 0.14 -0.11 -0.04 1.21 1.05 2kdnA12 ILE 87 HG23 0.20 -0.07 0.07 -0.04 0.93 1.08 2kdnA12 ILE 87 HD13 -0.53 -0.03 -0.15 -0.04 0.88 0.13 2kdnA12 HIS 88 H -0.05 0.05 0.15 -0.55 8.41 8.02 2kdnA12 HIS 88 HA 0.03 0.29 0.97 -0.75 4.63 5.16 2kdnA12 HIS 88 HB2 0.01 -0.14 0.19 -0.04 3.26 3.28 2kdnA12 HIS 88 HB3 0.01 0.01 0.08 -0.04 3.20 3.25 2kdnA12 HIS 88 HD2 -0.01 0.17 0.06 -0.04 6.97 7.13 2kdnA12 HIS 88 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.64 2kdnA12 ALA 89 H 0.17 0.15 0.08 -0.55 8.40 8.25 2kdnA12 ALA 89 HA 0.08 0.25 0.71 -0.75 4.34 4.63 2kdnA12 ALA 89 HB3 0.04 0.01 0.09 -0.04 1.41 1.50 2kdnA12 PHE 90 H 0.20 0.29 -0.30 -0.55 8.34 7.99 2kdnA12 PHE 90 HA 0.04 0.14 0.58 -0.75 4.62 4.63 2kdnA12 PHE 90 HB2 0.03 -0.09 0.03 -0.04 3.15 3.08 2kdnA12 PHE 90 HB3 0.01 0.05 0.01 -0.04 3.06 3.09 2kdnA12 PHE 90 HD2 0.07 -0.10 -0.10 -0.04 7.28 7.11 2kdnA12 PHE 90 HE2 0.04 -0.08 -0.15 -0.04 7.38 7.15 2kdnA12 PHE 90 HZ 0.01 -0.07 -0.08 -0.04 7.32 7.14 2kdnA12 SER 91 H -0.86 0.57 0.48 -0.55 8.46 8.11 2kdnA12 SER 91 HA -0.18 0.19 0.76 -0.75 4.49 4.51 2kdnA12 SER 91 HB2 -0.11 0.12 -0.14 -0.04 3.95 3.78 2kdnA12 SER 91 HB3 -0.19 -0.05 0.02 -0.04 3.93 3.67 2kdnA12 MET 92 H -0.15 0.30 0.21 -0.55 8.47 8.29 2kdnA12 MET 92 HA -0.18 0.03 0.84 -0.75 4.52 4.46 2kdnA12 MET 92 HB2 -0.02 0.08 0.09 -0.04 2.15 2.26 2kdnA12 MET 92 HB3 -0.01 0.02 -0.18 -0.04 2.03 1.81 2kdnA12 MET 92 HG2 -0.09 -0.03 -0.19 -0.04 2.63 2.29 2kdnA12 MET 92 HG3 -0.02 0.02 -0.07 -0.04 2.56 2.45 2kdnA12 MET 92 HE3 0.12 0.03 -0.19 -0.04 2.10 2.02 2kdnA12 LYS 93 H -0.04 0.70 0.21 -0.55 8.42 8.73 2kdnA12 LYS 93 HA -0.12 0.17 0.96 -0.75 4.32 4.58 2kdnA12 LYS 93 HB2 0.08 -0.07 0.08 -0.04 1.87 1.93 2kdnA12 LYS 93 HB3 0.01 0.06 -0.03 -0.04 1.79 1.79 2kdnA12 LYS 93 HG2 -0.03 -0.11 -0.41 -0.04 1.46 0.87 2kdnA12 LYS 93 HG3 0.05 0.02 -0.13 -0.04 1.46 1.36 2kdnA12 LYS 93 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.61 2kdnA12 LYS 93 HD3 -0.06 0.21 0.04 -0.04 1.68 1.83 2kdnA12 LYS 93 HE2 -0.05 -0.07 -0.18 -0.04 2.99 2.65 2kdnA12 LYS 93 HE3 -0.01 -0.01 -0.10 -0.04 2.99 2.83 2kdnA12 CYS 94 H -0.22 0.18 0.11 -0.55 8.50 8.02 2kdnA12 CYS 94 HA -0.09 0.17 0.71 -0.75 4.58 4.61 2kdnA12 CYS 94 HB2 -0.27 0.01 0.02 -0.04 2.97 2.69 2kdnA12 CYS 94 HB3 -0.38 0.00 0.07 -0.04 2.97 2.62 2kdnA12 HIS 95 H 0.09 0.80 0.52 -0.55 8.41 9.27 2kdnA12 HIS 95 HA 0.05 0.12 0.73 -0.75 4.63 4.78 2kdnA12 HIS 95 HB2 0.09 0.04 -0.10 -0.04 3.26 3.25 2kdnA12 HIS 95 HB3 0.09 -0.07 0.05 -0.04 3.20 3.22 2kdnA12 HIS 95 HD2 0.04 -0.05 0.04 -0.04 6.97 6.95 2kdnA12 HIS 95 HE1 0.03 -0.02 -0.13 -0.04 7.75 7.59 2kdnA12 THR 96 H 0.19 0.15 0.19 -0.55 8.28 8.27 2kdnA12 THR 96 HA 0.13 0.29 0.94 -0.75 4.39 4.99 2kdnA12 THR 96 HB 0.09 -0.07 0.09 -0.04 4.32 4.38 2kdnA12 THR 96 HG23 0.11 0.07 -0.09 -0.04 1.22 1.27 2kdnA12 PRO 97 HA 0.15 0.10 0.31 -0.51 4.44 4.50 2kdnA12 PRO 97 HB2 0.07 0.08 -0.04 -0.04 2.28 2.36 2kdnA12 PRO 97 HB3 0.09 0.12 0.05 -0.04 2.02 2.25 2kdnA12 PRO 97 HG2 0.06 0.08 0.05 -0.04 2.03 2.18 2kdnA12 PRO 97 HG3 0.07 0.09 -0.06 -0.04 2.03 2.09 2kdnA12 PRO 97 HD2 0.07 0.14 0.08 -0.04 3.68 3.92 2kdnA12 PRO 97 HD3 0.09 0.11 -0.14 -0.04 3.65 3.68 2kdnA12 LEU 98 H 0.08 0.09 -0.32 -0.55 8.37 7.67 2kdnA12 LEU 98 HA 0.04 0.15 0.44 -0.75 4.35 4.22 2kdnA12 LEU 98 HB2 0.05 -0.07 0.06 -0.04 1.64 1.64 2kdnA12 LEU 98 HB3 0.03 0.09 -0.01 -0.04 1.64 1.71 2kdnA12 LEU 98 HG 0.03 0.07 0.03 -0.04 1.64 1.73 2kdnA12 LEU 98 HD13 0.03 0.02 -0.01 -0.04 0.93 0.93 2kdnA12 LEU 98 HD23 0.05 -0.02 0.03 -0.04 0.89 0.91 2kdnA12 GLU 99 H 0.08 0.10 -0.18 -0.55 8.60 8.05 2kdnA12 GLU 99 HA 0.02 0.13 0.47 -0.75 4.29 4.16 2kdnA12 GLU 99 HB2 0.11 0.03 0.18 -0.04 2.09 2.37 2kdnA12 GLU 99 HB3 0.05 0.04 0.03 -0.04 1.99 2.07 2kdnA12 GLU 99 HG2 0.07 -0.08 0.04 -0.04 2.34 2.33 2kdnA12 GLU 99 HG3 0.11 -0.00 0.08 -0.04 2.34 2.49 2kdnA12 TYR 100 H 0.14 0.42 -0.11 -0.55 8.29 8.19 2kdnA12 TYR 100 HA -0.13 0.03 0.32 -0.75 4.56 4.02 2kdnA12 TYR 100 HB2 -0.06 -0.00 -0.03 -0.04 3.06 2.93 2kdnA12 TYR 100 HB3 -0.05 0.05 0.08 -0.04 2.98 3.02 2kdnA12 TYR 100 HD2 -0.22 0.01 -0.08 -0.04 7.15 6.81 2kdnA12 TYR 100 HE2 -0.58 0.05 -0.08 -0.04 6.85 6.19 2kdnA12 ASP 101 H 0.01 0.48 -0.34 -0.55 8.40 8.01 2kdnA12 ASP 101 HA -0.26 0.03 0.31 -0.75 4.63 3.96 2kdnA12 ASP 101 HB2 -0.01 0.03 0.11 -0.04 2.71 2.80 2kdnA12 ASP 101 HB3 -0.03 0.13 0.09 -0.04 2.70 2.85 2kdnA12 LYS 102 H -0.08 0.29 -0.39 -0.55 8.42 7.69 2kdnA12 LYS 102 HA -0.08 0.10 0.49 -0.75 4.32 4.07 2kdnA12 LYS 102 HB2 -0.04 0.13 0.18 -0.04 1.87 2.09 2kdnA12 LYS 102 HB3 -0.05 -0.03 0.00 -0.04 1.79 1.67 2kdnA12 LYS 102 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 2kdnA12 LYS 102 HG3 -0.04 0.00 0.03 -0.04 1.46 1.42 2kdnA12 LYS 102 HD2 -0.01 0.03 0.06 -0.04 1.69 1.73 2kdnA12 LYS 102 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 2kdnA12 LYS 102 HE2 -0.04 -0.24 -0.07 -0.04 2.99 2.60 2kdnA12 LYS 102 HE3 -0.01 0.05 0.06 -0.04 2.99 3.04 2kdnA12 LEU 103 H -0.17 0.36 -0.19 -0.55 8.37 7.81 2kdnA12 LEU 103 HA -0.11 0.03 0.50 -0.75 4.35 4.02 2kdnA12 LEU 103 HB2 -0.27 0.13 0.20 -0.04 1.64 1.66 2kdnA12 LEU 103 HB3 -0.13 -0.09 0.02 -0.04 1.64 1.40 2kdnA12 LEU 103 HG -0.09 0.27 -0.02 -0.04 1.64 1.75 2kdnA12 LEU 103 HD13 -0.13 -0.02 -0.09 -0.04 0.93 0.66 2kdnA12 LEU 103 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 2kdnA12 LYS 104 H -0.52 0.76 0.04 -0.55 8.42 8.14 2kdnA12 LYS 104 HA -0.26 0.00 0.32 -0.75 4.32 3.63 2kdnA12 LYS 104 HB2 -0.31 0.02 0.02 -0.04 1.87 1.56 2kdnA12 LYS 104 HB3 -0.84 -0.05 0.04 -0.04 1.79 0.89 2kdnA12 LYS 104 HG2 -1.17 -0.04 -0.17 -0.04 1.46 0.05 2kdnA12 LYS 104 HG3 -0.42 0.20 0.03 -0.04 1.46 1.23 2kdnA12 LYS 104 HD2 -0.23 -0.04 -0.07 -0.04 1.69 1.32 2kdnA12 LYS 104 HD3 -0.20 -0.06 -0.05 -0.04 1.68 1.32 2kdnA12 LYS 104 HE2 -0.15 0.12 -0.24 -0.04 2.99 2.67 2kdnA12 LYS 104 HE3 -0.15 -0.00 -0.24 -0.04 2.99 2.55 2kdnA12 SER 105 H -0.19 0.14 -0.85 -0.55 8.46 7.01 2kdnA12 SER 105 HA -0.10 0.03 0.37 -0.75 4.49 4.04 2kdnA12 SER 105 HB2 -0.10 0.17 0.20 -0.04 3.95 4.18 2kdnA12 SER 105 HB3 -0.08 0.07 0.05 -0.04 3.93 3.93 2kdnA12 LYS 106 H -0.10 0.18 -0.26 -0.55 8.42 7.69 2kdnA12 LYS 106 HA -0.05 0.22 0.92 -0.75 4.32 4.66 2kdnA12 LYS 106 HB2 -0.04 -0.00 -0.05 -0.04 1.87 1.74 2kdnA12 LYS 106 HB3 -0.04 0.01 -0.01 -0.04 1.79 1.70 2kdnA12 LYS 106 HG2 -0.06 -0.17 0.21 -0.04 1.46 1.40 2kdnA12 LYS 106 HG3 -0.04 -0.04 -0.01 -0.04 1.46 1.33 2kdnA12 LYS 106 HD2 -0.04 -0.03 0.00 -0.04 1.69 1.58 2kdnA12 LYS 106 HD3 -0.07 0.10 0.10 -0.04 1.68 1.78 2kdnA12 LYS 106 HE2 -0.07 -0.07 0.15 -0.04 2.99 2.96 2kdnA12 LYS 106 HE3 -0.04 -0.07 0.03 -0.04 2.99 2.86 2kdnA12 GLY 107 H -0.09 0.41 0.24 -0.55 8.43 8.44 2kdnA12 GLY 107 HA2 -0.08 -0.04 0.24 -0.51 4.01 3.63 2kdnA12 GLY 107 HA3 -0.04 0.22 0.86 -0.51 4.01 4.54 2kdnA12 SER 108 H -0.07 0.17 0.10 -0.55 8.46 8.12 2kdnA12 SER 108 HA -0.02 0.25 0.59 -0.75 4.49 4.56 2kdnA12 SER 108 HB2 -0.02 0.01 0.04 -0.04 3.95 3.94 2kdnA12 SER 108 HB3 -0.03 0.04 -0.05 -0.04 3.93 3.85