============================================================================= 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 3.043 23.164 -37.144 -99.200 -91.000 HIS 6 0.900 3.605 30.351 -33.169 -99.200 -91.000 HIS 7 0.900 7.699 27.706 -39.776 -99.200 -91.000 HIS 8 0.900 12.178 28.521 -33.554 -99.200 -91.000 HIS 9 0.900 9.228 35.386 -37.446 -99.200 -91.000 HIS 10 0.900 16.584 32.104 -35.449 -99.200 -91.000 TYR 18 0.840 17.946 14.591 -33.606 -99.200 -91.000 PHE 19 1.000 10.887 11.179 -33.058 -99.200 -91.000 HIS 22 0.900 5.169 18.043 -21.712 -99.200 -91.000 PHE 41 1.000 9.484 17.416 -44.520 -99.200 -91.000 PHE 55 1.000 -4.043 18.481 -34.994 -99.200 -91.000 PHE 64 1.000 1.642 8.663 -53.031 -99.200 -91.000 HIS 73 0.900 -8.317 3.141 -48.853 -99.200 -91.000 HIS 88 0.900 -15.207 16.378 -35.137 -99.200 -91.000 PHE 90 1.000 -3.805 12.683 -39.618 -99.200 -91.000 HIS 95 0.900 3.139 15.401 -52.604 -99.200 -91.000 TYR 100 0.840 10.976 17.079 -49.047 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kdnA16 MET 1 HA -0.01 -0.06 0.16 -0.75 4.52 3.86 2kdnA16 MET 1 HB2 0.00 -0.04 -0.02 -0.04 2.15 2.04 2kdnA16 MET 1 HB3 -0.02 -0.01 -0.06 -0.04 2.03 1.91 2kdnA16 MET 1 HG2 0.03 -0.04 -0.09 -0.04 2.63 2.49 2kdnA16 MET 1 HG3 0.02 0.05 -0.30 -0.04 2.56 2.29 2kdnA16 MET 1 HE3 0.02 -0.00 -0.02 -0.04 2.10 2.06 2kdnA16 GLY 2 H -0.07 0.37 0.17 -0.55 8.43 8.35 2kdnA16 GLY 2 HA2 -0.06 0.02 0.39 -0.51 4.01 3.85 2kdnA16 GLY 2 HA3 -0.02 0.08 0.72 -0.51 4.01 4.28 2kdnA16 SER 3 H 0.01 0.16 0.16 -0.55 8.46 8.25 2kdnA16 SER 3 HA 0.05 -0.14 0.29 -0.75 4.49 3.93 2kdnA16 SER 3 HB2 0.05 0.06 0.15 -0.04 3.95 4.16 2kdnA16 SER 3 HB3 0.07 0.03 -0.04 -0.04 3.93 3.95 2kdnA16 SER 4 H 0.14 -0.09 0.25 -0.55 8.46 8.21 2kdnA16 SER 4 HA 0.12 0.23 0.79 -0.75 4.49 4.88 2kdnA16 SER 4 HB2 0.39 -0.05 0.01 -0.04 3.95 4.26 2kdnA16 SER 4 HB3 0.23 -0.05 0.06 -0.04 3.93 4.12 2kdnA16 HIS 5 H 0.25 -0.12 0.14 -0.55 8.41 8.13 2kdnA16 HIS 5 HA 0.13 0.19 0.84 -0.75 4.63 5.03 2kdnA16 HIS 5 HB2 0.17 0.00 -0.06 -0.04 3.26 3.34 2kdnA16 HIS 5 HB3 0.13 -0.12 0.15 -0.04 3.20 3.31 2kdnA16 HIS 5 HD2 0.07 -0.05 -0.00 -0.04 6.97 6.94 2kdnA16 HIS 5 HE1 0.16 -0.05 -0.06 -0.04 7.75 7.76 2kdnA16 HIS 6 H -0.03 0.25 0.08 -0.55 8.41 8.16 2kdnA16 HIS 6 HA -0.01 0.13 0.90 -0.75 4.63 4.90 2kdnA16 HIS 6 HB2 0.00 0.02 -0.10 -0.04 3.26 3.15 2kdnA16 HIS 6 HB3 -0.03 -0.01 0.06 -0.04 3.20 3.19 2kdnA16 HIS 6 HD2 0.06 -0.01 -0.43 -0.04 6.97 6.54 2kdnA16 HIS 6 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 2kdnA16 HIS 7 H -0.13 0.16 0.09 -0.55 8.41 7.99 2kdnA16 HIS 7 HA -0.05 0.06 0.54 -0.75 4.63 4.42 2kdnA16 HIS 7 HB2 0.03 0.00 0.07 -0.04 3.26 3.33 2kdnA16 HIS 7 HB3 -0.04 -0.01 0.07 -0.04 3.20 3.18 2kdnA16 HIS 7 HD2 0.07 -0.05 -0.43 -0.04 6.97 6.52 2kdnA16 HIS 7 HE1 0.09 -0.00 -0.03 -0.04 7.75 7.77 2kdnA16 HIS 8 H -0.21 0.13 0.18 -0.55 8.41 7.97 2kdnA16 HIS 8 HA 0.10 0.05 0.45 -0.75 4.63 4.49 2kdnA16 HIS 8 HB2 -0.05 0.05 0.16 -0.04 3.26 3.38 2kdnA16 HIS 8 HB3 -0.13 -0.01 0.22 -0.04 3.20 3.24 2kdnA16 HIS 8 HD2 0.05 0.00 -0.01 -0.04 6.97 6.96 2kdnA16 HIS 8 HE1 0.11 -0.02 -0.11 -0.04 7.75 7.70 2kdnA16 HIS 9 H 0.15 0.17 0.15 -0.55 8.41 8.34 2kdnA16 HIS 9 HA 0.09 0.09 0.32 -0.75 4.63 4.37 2kdnA16 HIS 9 HB2 0.09 0.06 0.13 -0.04 3.26 3.50 2kdnA16 HIS 9 HB3 0.03 -0.01 0.20 -0.04 3.20 3.37 2kdnA16 HIS 9 HD2 0.05 0.01 -0.02 -0.04 6.97 6.96 2kdnA16 HIS 9 HE1 0.02 -0.01 0.02 -0.04 7.75 7.75 2kdnA16 HIS 10 H -0.21 0.74 -0.37 -0.55 8.41 8.02 2kdnA16 HIS 10 HA -0.22 0.02 0.39 -0.75 4.63 4.06 2kdnA16 HIS 10 HB2 -0.27 0.17 -0.14 -0.04 3.26 2.99 2kdnA16 HIS 10 HB3 -0.51 -0.05 -0.17 -0.04 3.20 2.42 2kdnA16 HIS 10 HD2 -0.08 0.03 0.08 -0.04 6.97 6.95 2kdnA16 HIS 10 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.71 2kdnA16 SER 11 H -0.50 0.15 0.09 -0.55 8.46 7.65 2kdnA16 SER 11 HA -0.06 0.02 0.45 -0.75 4.49 4.15 2kdnA16 SER 11 HB2 -0.28 0.02 0.20 -0.04 3.95 3.85 2kdnA16 SER 11 HB3 -0.09 -0.02 0.07 -0.04 3.93 3.85 2kdnA16 SER 12 H 0.05 0.21 0.23 -0.55 8.46 8.41 2kdnA16 SER 12 HA 0.10 0.18 0.83 -0.75 4.49 4.84 2kdnA16 SER 12 HB2 0.10 -0.11 0.26 -0.04 3.95 4.16 2kdnA16 SER 12 HB3 0.32 0.10 -0.05 -0.04 3.93 4.26 2kdnA16 GLY 13 H 0.03 0.23 -0.10 -0.55 8.43 8.04 2kdnA16 GLY 13 HA2 0.05 0.15 0.42 -0.51 4.01 4.12 2kdnA16 GLY 13 HA3 0.05 0.09 0.34 -0.51 4.01 3.98 2kdnA16 ARG 14 H 0.05 0.02 -0.82 -0.55 8.46 7.15 2kdnA16 ARG 14 HA 0.04 0.26 0.82 -0.75 4.34 4.70 2kdnA16 ARG 14 HB2 0.05 -0.03 0.06 -0.04 1.90 1.94 2kdnA16 ARG 14 HB3 0.04 0.06 0.02 -0.04 1.80 1.89 2kdnA16 ARG 14 HG2 0.03 0.07 -0.11 -0.04 1.67 1.63 2kdnA16 ARG 14 HG3 0.04 -0.16 -0.12 -0.04 1.67 1.39 2kdnA16 ARG 14 HD2 0.04 0.03 -0.02 -0.04 3.22 3.23 2kdnA16 ARG 14 HD3 0.04 0.03 -0.02 -0.04 3.22 3.22 2kdnA16 GLU 15 H 0.06 0.07 0.10 -0.55 8.60 8.28 2kdnA16 GLU 15 HA 0.16 0.21 0.65 -0.75 4.29 4.56 2kdnA16 GLU 15 HB2 0.06 0.05 0.12 -0.04 2.09 2.28 2kdnA16 GLU 15 HB3 0.06 0.02 0.06 -0.04 1.99 2.08 2kdnA16 GLU 15 HG2 0.03 0.09 0.05 -0.04 2.34 2.47 2kdnA16 GLU 15 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 2kdnA16 ASN 16 H 0.04 0.15 -0.00 -0.55 8.53 8.18 2kdnA16 ASN 16 HA 0.02 0.16 0.38 -0.75 4.76 4.58 2kdnA16 ASN 16 HB2 0.02 -0.00 0.17 -0.04 2.88 3.03 2kdnA16 ASN 16 HB3 0.03 0.10 0.21 -0.04 2.79 3.08 2kdnA16 ASN 16 HD21 0.09 -0.01 -0.07 -0.04 7.03 7.00 2kdnA16 ASN 16 HD22 0.06 -0.02 -0.01 -0.04 7.74 7.73 2kdnA16 LEU 17 H -0.03 0.08 -1.03 -0.55 8.37 6.84 2kdnA16 LEU 17 HA -0.13 0.13 0.57 -0.75 4.35 4.17 2kdnA16 LEU 17 HB2 -0.36 0.05 -0.03 -0.04 1.64 1.27 2kdnA16 LEU 17 HB3 -0.38 -0.01 0.05 -0.04 1.64 1.26 2kdnA16 LEU 17 HG -0.06 0.00 -0.03 -0.04 1.64 1.52 2kdnA16 LEU 17 HD13 -0.01 0.04 -0.23 -0.04 0.93 0.69 2kdnA16 LEU 17 HD23 -0.09 0.00 0.01 -0.04 0.89 0.78 2kdnA16 TYR 18 H -0.00 0.36 -0.16 -0.55 8.29 7.93 2kdnA16 TYR 18 HA -0.38 0.16 0.91 -0.75 4.56 4.50 2kdnA16 TYR 18 HB2 -0.12 0.10 0.20 -0.04 3.06 3.20 2kdnA16 TYR 18 HB3 -0.25 -0.05 0.03 -0.04 2.98 2.67 2kdnA16 TYR 18 HD2 -0.17 0.06 0.06 -0.04 7.15 7.06 2kdnA16 TYR 18 HE2 -0.07 0.01 0.00 -0.04 6.85 6.75 2kdnA16 PHE 19 H -0.81 0.20 0.06 -0.55 8.34 7.24 2kdnA16 PHE 19 HA 0.01 0.15 0.33 -0.75 4.62 4.35 2kdnA16 PHE 19 HB2 -0.01 -0.05 0.14 -0.04 3.15 3.18 2kdnA16 PHE 19 HB3 -0.03 0.06 0.02 -0.04 3.06 3.08 2kdnA16 PHE 19 HD2 -0.01 0.02 -0.15 -0.04 7.28 7.10 2kdnA16 PHE 19 HE2 0.00 0.02 -0.04 -0.04 7.38 7.33 2kdnA16 PHE 19 HZ 0.02 0.02 -0.02 -0.04 7.32 7.29 2kdnA16 GLN 20 H 0.06 0.33 -1.02 -0.55 8.47 7.28 2kdnA16 GLN 20 HA 0.13 0.01 0.43 -0.75 4.36 4.17 2kdnA16 GLN 20 HB2 0.02 0.05 0.13 -0.04 2.15 2.30 2kdnA16 GLN 20 HB3 0.01 0.02 0.01 -0.04 2.02 2.01 2kdnA16 GLN 20 HG2 -0.04 -0.07 -0.07 -0.04 2.40 2.18 2kdnA16 GLN 20 HG3 -0.10 0.01 0.01 -0.04 2.39 2.27 2kdnA16 GLN 20 HE21 -0.06 -0.13 -0.26 -0.04 6.97 6.47 2kdnA16 GLN 20 HE22 0.11 0.03 -0.09 -0.04 7.69 7.69 2kdnA16 GLY 21 H 0.10 0.18 0.23 -0.55 8.43 8.39 2kdnA16 GLY 21 HA2 0.06 0.17 0.71 -0.51 4.01 4.45 2kdnA16 GLY 21 HA3 0.07 -0.01 0.31 -0.51 4.01 3.87 2kdnA16 HIS 22 H 0.12 0.13 0.14 -0.55 8.41 8.26 2kdnA16 HIS 22 HA 0.00 0.20 0.83 -0.75 4.63 4.91 2kdnA16 HIS 22 HB2 0.00 0.02 -0.00 -0.04 3.26 3.24 2kdnA16 HIS 22 HB3 0.00 -0.01 -0.02 -0.04 3.20 3.13 2kdnA16 HIS 22 HD2 -0.00 0.14 -0.13 -0.04 6.97 6.93 2kdnA16 HIS 22 HE1 -0.00 0.01 0.03 -0.04 7.75 7.74 2kdnA16 MET 23 H -0.65 0.16 0.12 -0.55 8.47 7.56 2kdnA16 MET 23 HA -0.09 0.03 0.52 -0.75 4.52 4.23 2kdnA16 MET 23 HB2 -0.31 -0.00 0.21 -0.04 2.15 2.00 2kdnA16 MET 23 HB3 -0.10 0.03 0.04 -0.04 2.03 1.96 2kdnA16 MET 23 HG2 -0.20 -0.01 0.08 -0.04 2.63 2.46 2kdnA16 MET 23 HG3 -0.13 0.03 0.05 -0.04 2.56 2.46 2kdnA16 MET 23 HE3 -0.06 0.01 -0.01 -0.04 2.10 2.00 2kdnA16 CYS 24 H -0.02 0.26 0.37 -0.55 8.50 8.56 2kdnA16 CYS 24 HA 0.04 0.21 0.65 -0.75 4.58 4.72 2kdnA16 CYS 24 HB2 0.03 -0.05 0.04 -0.04 2.97 2.95 2kdnA16 CYS 24 HB3 0.04 -0.06 0.12 -0.04 2.97 3.04 2kdnA16 ILE 25 H 0.01 0.26 0.15 -0.55 8.25 8.13 2kdnA16 ILE 25 HA -0.03 0.10 0.36 -0.75 4.18 3.85 2kdnA16 ILE 25 HB 0.01 0.06 0.14 -0.04 1.89 2.07 2kdnA16 ILE 25 HG12 0.03 0.15 0.02 -0.04 1.49 1.65 2kdnA16 ILE 25 HG13 -0.03 -0.06 -0.08 -0.04 1.21 0.99 2kdnA16 ILE 25 HG23 0.04 0.02 0.00 -0.04 0.93 0.95 2kdnA16 ILE 25 HD13 -0.02 0.00 0.06 -0.04 0.88 0.88 2kdnA16 GLN 26 H -0.04 0.09 -0.30 -0.55 8.47 7.67 2kdnA16 GLN 26 HA -0.26 0.10 0.35 -0.75 4.36 3.80 2kdnA16 GLN 26 HB2 -0.13 0.06 0.04 -0.04 2.15 2.08 2kdnA16 GLN 26 HB3 -0.04 -0.02 0.05 -0.04 2.02 1.97 2kdnA16 GLN 26 HG2 -0.08 0.01 -0.33 -0.04 2.40 1.96 2kdnA16 GLN 26 HG3 -0.22 -0.02 -0.04 -0.04 2.39 2.07 2kdnA16 GLN 26 HE21 -0.00 -0.06 -0.05 -0.04 6.97 6.81 2kdnA16 GLN 26 HE22 0.18 0.04 -0.04 -0.04 7.69 7.84 2kdnA16 LYS 27 H -0.06 0.21 -0.15 -0.55 8.42 7.87 2kdnA16 LYS 27 HA -0.10 0.04 0.37 -0.75 4.32 3.89 2kdnA16 LYS 27 HB2 -0.05 0.03 0.15 -0.04 1.87 1.96 2kdnA16 LYS 27 HB3 -0.08 0.02 0.02 -0.04 1.79 1.71 2kdnA16 LYS 27 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.44 2kdnA16 LYS 27 HG3 0.00 0.05 -0.04 -0.04 1.46 1.43 2kdnA16 LYS 27 HD2 -0.03 -0.09 -0.12 -0.04 1.69 1.41 2kdnA16 LYS 27 HD3 0.04 0.07 -0.06 -0.04 1.68 1.69 2kdnA16 LYS 27 HE2 -0.13 -0.13 0.10 -0.04 2.99 2.79 2kdnA16 LYS 27 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.88 2kdnA16 VAL 28 H -0.08 0.31 -0.31 -0.55 8.24 7.61 2kdnA16 VAL 28 HA -0.09 0.05 0.43 -0.75 4.13 3.77 2kdnA16 VAL 28 HB -0.08 0.16 0.16 -0.04 2.12 2.32 2kdnA16 VAL 28 HG13 -0.07 0.00 -0.10 -0.04 0.97 0.76 2kdnA16 VAL 28 HG23 -0.05 0.05 -0.05 -0.04 0.95 0.86 2kdnA16 ILE 29 H -0.14 0.48 -0.09 -0.55 8.25 7.95 2kdnA16 ILE 29 HA -0.18 0.05 0.40 -0.75 4.18 3.69 2kdnA16 ILE 29 HB -0.23 0.10 0.14 -0.04 1.89 1.85 2kdnA16 ILE 29 HG12 -0.24 -0.00 -0.07 -0.04 1.49 1.14 2kdnA16 ILE 29 HG13 -0.23 -0.02 -0.03 -0.04 1.21 0.90 2kdnA16 ILE 29 HG23 -0.42 -0.02 -0.20 -0.04 0.93 0.25 2kdnA16 ILE 29 HD13 -0.11 0.02 -0.01 -0.04 0.88 0.73 2kdnA16 GLU 30 H -0.16 0.60 -0.08 -0.55 8.60 8.41 2kdnA16 GLU 30 HA -0.11 -0.01 0.22 -0.75 4.29 3.64 2kdnA16 GLU 30 HB2 -0.12 0.06 0.05 -0.04 2.09 2.04 2kdnA16 GLU 30 HB3 -0.13 -0.00 0.12 -0.04 1.99 1.93 2kdnA16 GLU 30 HG2 -0.12 0.01 -0.20 -0.04 2.34 1.99 2kdnA16 GLU 30 HG3 -0.07 -0.06 -0.08 -0.04 2.34 2.09 2kdnA16 ASP 31 H -0.17 0.67 -0.12 -0.55 8.40 8.22 2kdnA16 ASP 31 HA -0.31 0.02 0.31 -0.75 4.63 3.89 2kdnA16 ASP 31 HB2 -0.19 0.36 0.18 -0.04 2.71 3.02 2kdnA16 ASP 31 HB3 -0.19 -0.02 -0.04 -0.04 2.70 2.40 2kdnA16 LYS 32 H -0.14 0.39 -0.39 -0.55 8.42 7.72 2kdnA16 LYS 32 HA -0.09 0.04 0.42 -0.75 4.32 3.94 2kdnA16 LYS 32 HB2 -0.10 0.16 0.16 -0.04 1.87 2.05 2kdnA16 LYS 32 HB3 -0.12 0.03 0.20 -0.04 1.79 1.86 2kdnA16 LYS 32 HG2 -0.07 -0.06 -0.16 -0.04 1.46 1.12 2kdnA16 LYS 32 HG3 -0.07 -0.02 0.04 -0.04 1.46 1.37 2kdnA16 LYS 32 HD2 -0.10 -0.03 -0.04 -0.04 1.69 1.48 2kdnA16 LYS 32 HD3 -0.07 0.00 -0.01 -0.04 1.68 1.56 2kdnA16 LYS 32 HE2 -0.07 -0.02 -0.02 -0.04 2.99 2.84 2kdnA16 LYS 32 HE3 -0.09 0.12 -0.06 -0.04 2.99 2.92 2kdnA16 LEU 33 H -0.11 0.60 0.02 -0.55 8.37 8.33 2kdnA16 LEU 33 HA -0.05 0.01 0.49 -0.75 4.35 4.05 2kdnA16 LEU 33 HB2 -0.02 -0.06 0.03 -0.04 1.64 1.55 2kdnA16 LEU 33 HB3 -0.08 -0.01 0.06 -0.04 1.64 1.56 2kdnA16 LEU 33 HG -0.11 0.37 0.11 -0.04 1.64 1.97 2kdnA16 LEU 33 HD13 -0.02 -0.00 -0.21 -0.04 0.93 0.65 2kdnA16 LEU 33 HD23 -0.10 -0.04 -0.11 -0.04 0.89 0.60 2kdnA16 SER 34 H -0.10 0.44 -0.35 -0.55 8.46 7.91 2kdnA16 SER 34 HA -0.04 -0.01 0.49 -0.75 4.49 4.17 2kdnA16 SER 34 HB2 -0.11 0.10 0.07 -0.04 3.95 3.97 2kdnA16 SER 34 HB3 -0.17 0.04 0.08 -0.04 3.93 3.83 2kdnA16 SER 35 H -0.08 0.44 -0.25 -0.55 8.46 8.02 2kdnA16 SER 35 HA -0.03 0.06 0.53 -0.75 4.49 4.30 2kdnA16 SER 35 HB2 -0.05 0.09 0.22 -0.04 3.95 4.16 2kdnA16 SER 35 HB3 -0.03 -0.07 0.05 -0.04 3.93 3.84 2kdnA16 ALA 36 H -0.04 0.41 -0.05 -0.55 8.40 8.17 2kdnA16 ALA 36 HA -0.01 0.06 0.31 -0.75 4.34 3.95 2kdnA16 ALA 36 HB3 -0.02 -0.03 0.09 -0.04 1.41 1.41 2kdnA16 LEU 37 H -0.01 0.39 0.04 -0.55 8.37 8.25 2kdnA16 LEU 37 HA 0.02 0.04 0.49 -0.75 4.35 4.15 2kdnA16 LEU 37 HB2 0.01 0.17 0.03 -0.04 1.64 1.81 2kdnA16 LEU 37 HB3 0.03 -0.12 -0.06 -0.04 1.64 1.45 2kdnA16 LEU 37 HG -0.00 -0.02 0.04 -0.04 1.64 1.62 2kdnA16 LEU 37 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 2kdnA16 LEU 37 HD23 0.02 0.00 -0.16 -0.04 0.89 0.72 2kdnA16 LYS 38 H -0.00 0.17 -0.29 -0.55 8.42 7.74 2kdnA16 LYS 38 HA 0.01 0.42 0.42 -0.75 4.32 4.41 2kdnA16 LYS 38 HB2 0.01 0.18 -0.30 -0.04 1.87 1.71 2kdnA16 LYS 38 HB3 0.02 -0.05 0.04 -0.04 1.79 1.76 2kdnA16 LYS 38 HG2 0.02 -0.11 -0.07 -0.04 1.46 1.26 2kdnA16 LYS 38 HG3 0.02 0.10 0.04 -0.04 1.46 1.57 2kdnA16 LYS 38 HD2 0.02 -0.09 -0.00 -0.04 1.69 1.57 2kdnA16 LYS 38 HD3 0.02 -0.07 -0.00 -0.04 1.68 1.59 2kdnA16 LYS 38 HE2 0.01 0.11 -0.02 -0.04 2.99 3.05 2kdnA16 LYS 38 HE3 0.01 -0.11 0.01 -0.04 2.99 2.87 2kdnA16 PRO 39 HA 0.03 -0.05 0.65 -0.51 4.44 4.55 2kdnA16 PRO 39 HB2 -0.01 0.04 -0.30 -0.04 2.28 1.97 2kdnA16 PRO 39 HB3 0.01 -0.09 -0.13 -0.04 2.02 1.78 2kdnA16 PRO 39 HG2 -0.02 0.01 -0.08 -0.04 2.03 1.90 2kdnA16 PRO 39 HG3 0.00 -0.00 -0.13 -0.04 2.03 1.86 2kdnA16 PRO 39 HD2 -0.00 0.13 0.19 -0.04 3.68 3.96 2kdnA16 PRO 39 HD3 -0.01 0.10 0.23 -0.04 3.65 3.93 2kdnA16 THR 40 H 0.03 0.37 0.49 -0.55 8.28 8.63 2kdnA16 THR 40 HA 0.02 0.16 0.71 -0.75 4.39 4.53 2kdnA16 THR 40 HB 0.04 -0.00 0.01 -0.04 4.32 4.33 2kdnA16 THR 40 HG23 0.03 0.01 0.06 -0.04 1.22 1.28 2kdnA16 PHE 41 H 0.04 0.42 0.15 -0.55 8.34 8.39 2kdnA16 PHE 41 HA -0.11 0.18 0.53 -0.75 4.62 4.47 2kdnA16 PHE 41 HB2 -0.43 0.06 -0.08 -0.04 3.15 2.66 2kdnA16 PHE 41 HB3 -0.44 -0.12 0.05 -0.04 3.06 2.51 2kdnA16 PHE 41 HD2 -0.16 -0.00 -0.16 -0.04 7.28 6.92 2kdnA16 PHE 41 HE2 0.02 -0.02 -0.11 -0.04 7.38 7.23 2kdnA16 PHE 41 HZ 0.07 -0.02 -0.10 -0.04 7.32 7.24 2kdnA16 LEU 42 H -0.63 0.30 0.06 -0.55 8.37 7.55 2kdnA16 LEU 42 HA -0.15 0.41 0.93 -0.75 4.35 4.78 2kdnA16 LEU 42 HB2 -0.08 0.00 -0.19 -0.04 1.64 1.33 2kdnA16 LEU 42 HB3 -0.13 0.02 -0.01 -0.04 1.64 1.48 2kdnA16 LEU 42 HG -0.08 -0.05 -0.29 -0.04 1.64 1.17 2kdnA16 LEU 42 HD13 -0.01 0.05 -0.12 -0.04 0.93 0.81 2kdnA16 LEU 42 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 2kdnA16 GLU 43 H -0.12 0.48 0.22 -0.55 8.60 8.64 2kdnA16 GLU 43 HA -0.13 0.11 0.52 -0.75 4.29 4.04 2kdnA16 GLU 43 HB2 -0.22 0.12 -0.06 -0.04 2.09 1.89 2kdnA16 GLU 43 HB3 0.00 -0.05 -0.02 -0.04 1.99 1.88 2kdnA16 GLU 43 HG2 -0.10 0.02 -0.36 -0.04 2.34 1.85 2kdnA16 GLU 43 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 2kdnA16 LEU 44 H -0.11 0.19 0.09 -0.55 8.37 7.99 2kdnA16 LEU 44 HA -0.05 0.10 0.81 -0.75 4.35 4.46 2kdnA16 LEU 44 HB2 -0.10 -0.00 0.09 -0.04 1.64 1.59 2kdnA16 LEU 44 HB3 -0.04 0.02 -0.08 -0.04 1.64 1.50 2kdnA16 LEU 44 HG -0.15 0.01 -0.06 -0.04 1.64 1.40 2kdnA16 LEU 44 HD13 0.05 0.01 -0.15 -0.04 0.93 0.80 2kdnA16 LEU 44 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.66 2kdnA16 VAL 45 H -0.04 0.61 0.32 -0.55 8.24 8.57 2kdnA16 VAL 45 HA -0.18 0.13 0.84 -0.75 4.13 4.17 2kdnA16 VAL 45 HB -0.04 0.09 0.15 -0.04 2.12 2.28 2kdnA16 VAL 45 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 2kdnA16 VAL 45 HG23 -0.04 0.00 -0.07 -0.04 0.95 0.80 2kdnA16 ASP 46 H 0.04 0.19 0.16 -0.55 8.40 8.24 2kdnA16 ASP 46 HA 0.13 0.03 0.38 -0.75 4.63 4.42 2kdnA16 ASP 46 HB2 0.22 0.12 0.24 -0.04 2.71 3.25 2kdnA16 ASP 46 HB3 0.08 0.02 0.25 -0.04 2.70 3.02 2kdnA16 LYS 47 H -0.05 0.30 0.25 -0.55 8.42 8.37 2kdnA16 LYS 47 HA -0.04 0.14 0.75 -0.75 4.32 4.41 2kdnA16 LYS 47 HB2 -0.05 -0.06 -0.14 -0.04 1.87 1.58 2kdnA16 LYS 47 HB3 -0.14 0.21 -0.31 -0.04 1.79 1.51 2kdnA16 LYS 47 HG2 -0.06 -0.04 -0.20 -0.04 1.46 1.11 2kdnA16 LYS 47 HG3 -0.07 0.01 -0.38 -0.04 1.46 0.97 2kdnA16 LYS 47 HD2 -0.04 0.20 -0.02 -0.04 1.69 1.79 2kdnA16 LYS 47 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.51 2kdnA16 LYS 47 HE2 -0.05 -0.06 -0.17 -0.04 2.99 2.67 2kdnA16 LYS 47 HE3 -0.06 -0.01 -0.14 -0.04 2.99 2.74 2kdnA16 SER 48 H -0.03 0.37 -0.30 -0.55 8.46 7.95 2kdnA16 SER 48 HA -0.07 0.10 0.41 -0.75 4.49 4.18 2kdnA16 SER 48 HB2 -0.01 -0.06 -0.03 -0.04 3.95 3.82 2kdnA16 SER 48 HB3 -0.02 0.05 0.00 -0.04 3.93 3.92 2kdnA16 CYS 49 H -0.04 0.03 -0.41 -0.55 8.50 7.53 2kdnA16 CYS 49 HA -0.04 0.20 0.87 -0.75 4.58 4.85 2kdnA16 CYS 49 HB2 -0.03 -0.01 0.00 -0.04 2.97 2.90 2kdnA16 CYS 49 HB3 -0.03 -0.03 0.13 -0.04 2.97 3.00 2kdnA16 GLY 50 H -0.06 0.30 -0.11 -0.55 8.43 8.01 2kdnA16 GLY 50 HA2 -0.04 0.10 0.33 -0.51 4.01 3.89 2kdnA16 GLY 50 HA3 -0.07 0.02 0.20 -0.51 4.01 3.65 2kdnA16 CYS 51 H -0.07 0.17 -0.12 -0.55 8.50 7.93 2kdnA16 CYS 51 HA -0.15 0.21 0.87 -0.75 4.58 4.76 2kdnA16 CYS 51 HB2 -0.08 -0.01 0.08 -0.04 2.97 2.93 2kdnA16 CYS 51 HB3 -0.35 0.05 0.05 -0.04 2.97 2.67 2kdnA16 GLY 52 H -0.14 0.26 -0.13 -0.55 8.43 7.87 2kdnA16 GLY 52 HA2 -0.11 0.09 0.35 -0.51 4.01 3.84 2kdnA16 GLY 52 HA3 -0.18 0.05 0.45 -0.51 4.01 3.82 2kdnA16 THR 53 H -0.12 0.34 0.30 -0.55 8.28 8.26 2kdnA16 THR 53 HA -0.19 0.18 0.99 -0.75 4.39 4.62 2kdnA16 THR 53 HB 0.04 -0.04 0.24 -0.04 4.32 4.52 2kdnA16 THR 53 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.12 2kdnA16 SER 54 H -0.33 0.33 0.05 -0.55 8.46 7.97 2kdnA16 SER 54 HA -0.04 0.21 1.05 -0.75 4.49 4.96 2kdnA16 SER 54 HB2 -0.13 0.12 -0.06 -0.04 3.95 3.85 2kdnA16 SER 54 HB3 -0.04 0.11 0.10 -0.04 3.93 4.06 2kdnA16 PHE 55 H 0.14 0.55 0.42 -0.55 8.34 8.90 2kdnA16 PHE 55 HA 0.02 0.12 0.95 -0.75 4.62 4.96 2kdnA16 PHE 55 HB2 0.38 -0.01 0.05 -0.04 3.15 3.53 2kdnA16 PHE 55 HB3 0.15 -0.03 -0.02 -0.04 3.06 3.12 2kdnA16 PHE 55 HD2 0.10 0.00 -0.12 -0.04 7.28 7.22 2kdnA16 PHE 55 HE2 0.07 -0.02 -0.12 -0.04 7.38 7.27 2kdnA16 PHE 55 HZ 0.06 0.00 -0.09 -0.04 7.32 7.25 2kdnA16 ASP 56 H 0.07 0.48 0.23 -0.55 8.40 8.64 2kdnA16 ASP 56 HA -0.31 0.34 0.96 -0.75 4.63 4.87 2kdnA16 ASP 56 HB2 -0.09 0.02 -0.12 -0.04 2.71 2.49 2kdnA16 ASP 56 HB3 -0.06 -0.02 0.06 -0.04 2.70 2.64 2kdnA16 ALA 57 H -0.41 0.72 0.34 -0.55 8.40 8.51 2kdnA16 ALA 57 HA -0.04 0.19 0.96 -0.75 4.34 4.70 2kdnA16 ALA 57 HB3 0.12 0.01 -0.02 -0.04 1.41 1.47 2kdnA16 VAL 58 H -0.04 0.56 0.34 -0.55 8.24 8.56 2kdnA16 VAL 58 HA -0.05 0.02 0.77 -0.75 4.13 4.12 2kdnA16 VAL 58 HB 0.08 -0.04 0.18 -0.04 2.12 2.30 2kdnA16 VAL 58 HG13 0.05 0.01 -0.18 -0.04 0.97 0.80 2kdnA16 VAL 58 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 2kdnA16 ILE 59 H -0.03 0.63 0.34 -0.55 8.25 8.65 2kdnA16 ILE 59 HA 0.01 0.22 1.05 -0.75 4.18 4.70 2kdnA16 ILE 59 HB 0.02 -0.00 -0.12 -0.04 1.89 1.74 2kdnA16 ILE 59 HG12 0.02 0.05 -0.15 -0.04 1.49 1.37 2kdnA16 ILE 59 HG13 0.03 0.01 -0.13 -0.04 1.21 1.07 2kdnA16 ILE 59 HG23 -0.03 -0.02 0.00 -0.04 0.93 0.83 2kdnA16 ILE 59 HD13 0.03 -0.03 -0.23 -0.04 0.88 0.62 2kdnA16 VAL 60 H 0.05 0.82 0.28 -0.55 8.24 8.84 2kdnA16 VAL 60 HA 0.07 0.44 1.00 -0.75 4.13 4.89 2kdnA16 VAL 60 HB 0.01 -0.01 0.21 -0.04 2.12 2.28 2kdnA16 VAL 60 HG13 -0.04 -0.04 -0.42 -0.04 0.97 0.44 2kdnA16 VAL 60 HG23 -0.06 0.00 -0.23 -0.04 0.95 0.62 2kdnA16 SER 61 H 0.10 0.58 0.31 -0.55 8.46 8.91 2kdnA16 SER 61 HA 0.06 0.07 0.96 -0.75 4.49 4.82 2kdnA16 SER 61 HB2 0.04 0.04 -0.22 -0.04 3.95 3.77 2kdnA16 SER 61 HB3 0.07 -0.03 -0.08 -0.04 3.93 3.85 2kdnA16 ASN 62 H 0.05 0.36 0.26 -0.55 8.53 8.66 2kdnA16 ASN 62 HA 0.06 0.03 0.60 -0.75 4.76 4.69 2kdnA16 ASN 62 HB2 0.04 0.14 0.19 -0.04 2.88 3.20 2kdnA16 ASN 62 HB3 0.03 0.05 0.06 -0.04 2.79 2.88 2kdnA16 ASN 62 HD21 0.03 0.02 0.04 -0.04 7.03 7.07 2kdnA16 ASN 62 HD22 0.02 0.05 0.04 -0.04 7.74 7.81 2kdnA16 ASN 63 H 0.07 0.17 -0.33 -0.55 8.53 7.90 2kdnA16 ASN 63 HA 0.05 0.12 0.40 -0.75 4.76 4.57 2kdnA16 ASN 63 HB2 0.07 0.02 0.07 -0.04 2.88 2.99 2kdnA16 ASN 63 HB3 0.05 0.23 0.11 -0.04 2.79 3.14 2kdnA16 ASN 63 HD21 0.06 0.03 -0.05 -0.04 7.03 7.03 2kdnA16 ASN 63 HD22 0.07 -0.02 -0.10 -0.04 7.74 7.65 2kdnA16 PHE 64 H 0.20 0.32 -0.35 -0.55 8.34 7.96 2kdnA16 PHE 64 HA 0.02 0.16 0.66 -0.75 4.62 4.71 2kdnA16 PHE 64 HB2 0.04 0.00 -0.02 -0.04 3.15 3.13 2kdnA16 PHE 64 HB3 0.03 0.11 -0.10 -0.04 3.06 3.06 2kdnA16 PHE 64 HD2 0.02 -0.06 -0.19 -0.04 7.28 7.01 2kdnA16 PHE 64 HE2 -0.03 -0.02 -0.01 -0.04 7.38 7.28 2kdnA16 PHE 64 HZ -0.01 0.01 0.01 -0.04 7.32 7.29 2kdnA16 GLU 65 H 0.07 0.22 -0.41 -0.55 8.60 7.94 2kdnA16 GLU 65 HA -0.09 0.11 0.58 -0.75 4.29 4.13 2kdnA16 GLU 65 HB2 0.03 -0.12 0.14 -0.04 2.09 2.10 2kdnA16 GLU 65 HB3 0.05 -0.05 0.29 -0.04 1.99 2.24 2kdnA16 GLU 65 HG2 0.02 -0.05 0.07 -0.04 2.34 2.34 2kdnA16 GLU 65 HG3 -0.00 0.12 -0.22 -0.04 2.34 2.19 2kdnA16 ASP 66 H -0.02 0.16 -0.47 -0.55 8.40 7.53 2kdnA16 ASP 66 HA -0.02 0.09 0.37 -0.75 4.63 4.31 2kdnA16 ASP 66 HB2 0.01 0.08 0.12 -0.04 2.71 2.87 2kdnA16 ASP 66 HB3 -0.01 0.05 -0.01 -0.04 2.70 2.69 2kdnA16 LYS 67 H -0.15 0.18 -0.77 -0.55 8.42 7.13 2kdnA16 LYS 67 HA -0.20 0.07 0.22 -0.75 4.32 3.66 2kdnA16 LYS 67 HB2 -0.06 0.23 0.18 -0.04 1.87 2.18 2kdnA16 LYS 67 HB3 -0.08 -0.07 0.06 -0.04 1.79 1.66 2kdnA16 LYS 67 HG2 -0.07 0.23 -0.34 -0.04 1.46 1.24 2kdnA16 LYS 67 HG3 -0.06 -0.04 -0.05 -0.04 1.46 1.27 2kdnA16 LYS 67 HD2 -0.11 -0.05 0.02 -0.04 1.69 1.50 2kdnA16 LYS 67 HD3 -0.17 0.02 -0.03 -0.04 1.68 1.46 2kdnA16 LYS 67 HE2 -0.06 -0.03 0.01 -0.04 2.99 2.87 2kdnA16 LYS 67 HE3 -0.08 -0.07 0.03 -0.04 2.99 2.83 2kdnA16 LYS 68 H -0.05 0.30 -1.01 -0.55 8.42 7.11 2kdnA16 LYS 68 HA -0.03 0.07 0.55 -0.75 4.32 4.16 2kdnA16 LYS 68 HB2 -0.00 0.01 0.13 -0.04 1.87 1.96 2kdnA16 LYS 68 HB3 -0.00 -0.12 0.08 -0.04 1.79 1.71 2kdnA16 LYS 68 HG2 -0.02 0.26 0.06 -0.04 1.46 1.72 2kdnA16 LYS 68 HG3 -0.01 0.02 0.05 -0.04 1.46 1.48 2kdnA16 LYS 68 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.62 2kdnA16 LYS 68 HD3 -0.01 0.07 0.02 -0.04 1.68 1.72 2kdnA16 LYS 68 HE2 -0.00 0.04 0.02 -0.04 2.99 3.01 2kdnA16 LYS 68 HE3 -0.00 -0.12 0.03 -0.04 2.99 2.85 2kdnA16 LEU 69 H -0.02 0.31 0.30 -0.55 8.37 8.41 2kdnA16 LEU 69 HA 0.04 0.13 0.34 -0.75 4.35 4.11 2kdnA16 LEU 69 HB2 0.06 0.02 0.06 -0.04 1.64 1.74 2kdnA16 LEU 69 HB3 0.00 0.12 0.12 -0.04 1.64 1.84 2kdnA16 LEU 69 HG -0.01 -0.10 0.21 -0.04 1.64 1.70 2kdnA16 LEU 69 HD13 0.00 0.02 -0.08 -0.04 0.93 0.83 2kdnA16 LEU 69 HD23 -0.00 0.03 0.07 -0.04 0.89 0.95 2kdnA16 LEU 70 H 0.01 0.12 -0.03 -0.55 8.37 7.92 2kdnA16 LEU 70 HA 0.03 0.14 0.52 -0.75 4.35 4.29 2kdnA16 LEU 70 HB2 -0.01 0.06 0.08 -0.04 1.64 1.73 2kdnA16 LEU 70 HB3 -0.02 0.04 0.10 -0.04 1.64 1.73 2kdnA16 LEU 70 HG -0.00 0.07 0.01 -0.04 1.64 1.68 2kdnA16 LEU 70 HD13 0.00 -0.07 0.02 -0.04 0.93 0.84 2kdnA16 LEU 70 HD23 0.02 0.04 -0.24 -0.04 0.89 0.66 2kdnA16 ASP 71 H 0.03 0.07 -0.39 -0.55 8.40 7.56 2kdnA16 ASP 71 HA 0.05 0.10 0.53 -0.75 4.63 4.55 2kdnA16 ASP 71 HB2 0.02 0.06 0.09 -0.04 2.71 2.84 2kdnA16 ASP 71 HB3 0.03 0.06 -0.01 -0.04 2.70 2.74 2kdnA16 ARG 72 H 0.07 0.48 -0.13 -0.55 8.46 8.32 2kdnA16 ARG 72 HA 0.09 0.06 0.47 -0.75 4.34 4.20 2kdnA16 ARG 72 HB2 0.12 0.10 0.09 -0.04 1.90 2.17 2kdnA16 ARG 72 HB3 0.15 0.13 0.16 -0.04 1.80 2.20 2kdnA16 ARG 72 HG2 0.18 -0.05 -0.04 -0.04 1.67 1.72 2kdnA16 ARG 72 HG3 0.44 -0.03 -0.04 -0.04 1.67 2.00 2kdnA16 ARG 72 HD2 0.12 -0.02 -0.51 -0.04 3.22 2.77 2kdnA16 ARG 72 HD3 0.14 -0.03 -0.09 -0.04 3.22 3.19 2kdnA16 HIS 73 H 0.17 0.44 -0.31 -0.55 8.41 8.16 2kdnA16 HIS 73 HA 0.05 0.03 0.38 -0.75 4.63 4.34 2kdnA16 HIS 73 HB2 0.04 0.06 0.14 -0.04 3.26 3.46 2kdnA16 HIS 73 HB3 0.03 0.12 0.21 -0.04 3.20 3.52 2kdnA16 HIS 73 HD2 0.02 0.01 -0.20 -0.04 6.97 6.76 2kdnA16 HIS 73 HE1 0.03 0.01 -0.01 -0.04 7.75 7.73 2kdnA16 ARG 74 H 0.16 0.60 -0.05 -0.55 8.46 8.61 2kdnA16 ARG 74 HA 0.10 0.03 0.31 -0.75 4.34 4.02 2kdnA16 ARG 74 HB2 0.06 -0.02 0.05 -0.04 1.90 1.95 2kdnA16 ARG 74 HB3 0.09 0.03 0.13 -0.04 1.80 2.02 2kdnA16 ARG 74 HG2 0.06 0.07 0.30 -0.04 1.67 2.06 2kdnA16 ARG 74 HG3 0.04 0.01 -0.07 -0.04 1.67 1.61 2kdnA16 ARG 74 HD2 0.04 -0.00 -0.09 -0.04 3.22 3.13 2kdnA16 ARG 74 HD3 0.03 -0.07 0.02 -0.04 3.22 3.16 2kdnA16 LEU 75 H 0.05 0.56 -0.28 -0.55 8.37 8.15 2kdnA16 LEU 75 HA 0.02 0.03 0.45 -0.75 4.35 4.09 2kdnA16 LEU 75 HB2 0.04 0.20 0.19 -0.04 1.64 2.03 2kdnA16 LEU 75 HB3 0.03 -0.03 -0.05 -0.04 1.64 1.55 2kdnA16 LEU 75 HG 0.03 -0.00 0.00 -0.04 1.64 1.63 2kdnA16 LEU 75 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2kdnA16 LEU 75 HD23 0.03 0.02 -0.00 -0.04 0.89 0.89 2kdnA16 VAL 76 H 0.01 0.53 -0.12 -0.55 8.24 8.11 2kdnA16 VAL 76 HA 0.00 -0.02 0.43 -0.75 4.13 3.79 2kdnA16 VAL 76 HB -0.07 0.16 0.16 -0.04 2.12 2.33 2kdnA16 VAL 76 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 2kdnA16 VAL 76 HG23 0.03 0.05 0.05 -0.04 0.95 1.04 2kdnA16 ASN 77 H -0.07 0.59 -0.23 -0.55 8.53 8.27 2kdnA16 ASN 77 HA -0.06 0.01 0.29 -0.75 4.76 4.25 2kdnA16 ASN 77 HB2 -0.03 0.07 0.12 -0.04 2.88 3.01 2kdnA16 ASN 77 HB3 -0.01 -0.03 -0.03 -0.04 2.79 2.67 2kdnA16 ASN 77 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.92 2kdnA16 ASN 77 HD22 0.05 -0.01 -0.03 -0.04 7.74 7.70 2kdnA16 THR 78 H -0.01 0.46 -0.31 -0.55 8.28 7.87 2kdnA16 THR 78 HA -0.00 0.01 0.38 -0.75 4.39 4.03 2kdnA16 THR 78 HB -0.00 0.11 0.21 -0.04 4.32 4.60 2kdnA16 THR 78 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.09 2kdnA16 ILE 79 H -0.02 0.47 -0.06 -0.55 8.25 8.09 2kdnA16 ILE 79 HA -0.03 0.10 0.54 -0.75 4.18 4.04 2kdnA16 ILE 79 HB -0.03 0.05 0.15 -0.04 1.89 2.02 2kdnA16 ILE 79 HG12 -0.03 -0.04 0.00 -0.04 1.49 1.39 2kdnA16 ILE 79 HG13 -0.02 0.01 -0.01 -0.04 1.21 1.14 2kdnA16 ILE 79 HG23 -0.06 -0.02 -0.17 -0.04 0.93 0.64 2kdnA16 ILE 79 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.83 2kdnA16 LEU 80 H -0.03 0.65 0.05 -0.55 8.37 8.49 2kdnA16 LEU 80 HA -0.07 -0.06 0.34 -0.75 4.35 3.80 2kdnA16 LEU 80 HB2 -0.01 0.32 0.07 -0.04 1.64 1.98 2kdnA16 LEU 80 HB3 -0.01 -0.05 0.09 -0.04 1.64 1.63 2kdnA16 LEU 80 HG -0.14 -0.06 -0.02 -0.04 1.64 1.37 2kdnA16 LEU 80 HD13 -0.01 -0.03 0.05 -0.04 0.93 0.89 2kdnA16 LEU 80 HD23 0.18 -0.00 -0.06 -0.04 0.89 0.97 2kdnA16 LYS 81 H -0.03 0.24 -0.86 -0.55 8.42 7.22 2kdnA16 LYS 81 HA -0.01 0.02 0.49 -0.75 4.32 4.06 2kdnA16 LYS 81 HB2 -0.01 0.37 0.20 -0.04 1.87 2.39 2kdnA16 LYS 81 HB3 -0.02 -0.03 0.14 -0.04 1.79 1.85 2kdnA16 LYS 81 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.40 2kdnA16 LYS 81 HG3 -0.01 -0.03 -0.22 -0.04 1.46 1.16 2kdnA16 LYS 81 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.68 2kdnA16 LYS 81 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 2kdnA16 LYS 81 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2kdnA16 LYS 81 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2kdnA16 GLU 82 H -0.03 0.29 -0.02 -0.55 8.60 8.29 2kdnA16 GLU 82 HA -0.02 0.11 0.57 -0.75 4.29 4.19 2kdnA16 GLU 82 HB2 -0.03 -0.02 0.03 -0.04 2.09 2.03 2kdnA16 GLU 82 HB3 -0.02 0.00 0.10 -0.04 1.99 2.02 2kdnA16 GLU 82 HG2 -0.03 0.07 0.15 -0.04 2.34 2.49 2kdnA16 GLU 82 HG3 -0.05 0.02 0.07 -0.04 2.34 2.34 2kdnA16 GLU 83 H -0.05 0.33 -0.16 -0.55 8.60 8.18 2kdnA16 GLU 83 HA -0.09 0.03 0.28 -0.75 4.29 3.76 2kdnA16 GLU 83 HB2 -0.10 0.13 -0.02 -0.04 2.09 2.06 2kdnA16 GLU 83 HB3 -0.11 -0.06 0.13 -0.04 1.99 1.90 2kdnA16 GLU 83 HG2 -0.29 -0.02 -0.08 -0.04 2.34 1.90 2kdnA16 GLU 83 HG3 -0.24 -0.00 -0.23 -0.04 2.34 1.83 2kdnA16 LEU 84 H -0.05 0.58 -0.09 -0.55 8.37 8.26 2kdnA16 LEU 84 HA -0.02 -0.08 0.34 -0.75 4.35 3.85 2kdnA16 LEU 84 HB2 -0.01 0.19 0.08 -0.04 1.64 1.85 2kdnA16 LEU 84 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 2kdnA16 LEU 84 HG -0.00 0.23 0.15 -0.04 1.64 1.98 2kdnA16 LEU 84 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.90 2kdnA16 LEU 84 HD23 0.10 -0.05 0.02 -0.04 0.89 0.92 2kdnA16 GLN 85 H -0.03 0.30 -0.66 -0.55 8.47 7.53 2kdnA16 GLN 85 HA -0.02 0.03 0.38 -0.75 4.36 3.99 2kdnA16 GLN 85 HB2 -0.02 0.11 0.07 -0.04 2.15 2.26 2kdnA16 GLN 85 HB3 -0.02 -0.09 0.11 -0.04 2.02 1.98 2kdnA16 GLN 85 HG2 -0.02 0.09 0.23 -0.04 2.40 2.65 2kdnA16 GLN 85 HG3 -0.02 -0.11 0.08 -0.04 2.39 2.30 2kdnA16 GLN 85 HE21 -0.02 0.22 0.09 -0.04 6.97 7.22 2kdnA16 GLN 85 HE22 -0.01 -0.10 0.01 -0.04 7.69 7.54 2kdnA16 ASN 86 H -0.03 0.54 -0.42 -0.55 8.53 8.07 2kdnA16 ASN 86 HA -0.00 0.07 0.56 -0.75 4.76 4.64 2kdnA16 ASN 86 HB2 -0.05 0.12 0.08 -0.04 2.88 3.00 2kdnA16 ASN 86 HB3 -0.02 -0.13 0.10 -0.04 2.79 2.70 2kdnA16 ASN 86 HD21 -0.07 -0.03 0.02 -0.04 7.03 6.92 2kdnA16 ASN 86 HD22 -0.05 -0.05 -0.05 -0.04 7.74 7.55 2kdnA16 ILE 87 H 0.01 0.51 -0.23 -0.55 8.25 7.99 2kdnA16 ILE 87 HA 0.12 0.13 0.89 -0.75 4.18 4.57 2kdnA16 ILE 87 HB 0.12 0.01 -0.11 -0.04 1.89 1.87 2kdnA16 ILE 87 HG12 0.04 0.02 -0.32 -0.04 1.49 1.19 2kdnA16 ILE 87 HG13 -0.04 0.13 -0.14 -0.04 1.21 1.12 2kdnA16 ILE 87 HG23 0.31 -0.07 -0.03 -0.04 0.93 1.10 2kdnA16 ILE 87 HD13 -0.14 -0.03 -0.12 -0.04 0.88 0.55 2kdnA16 HIS 88 H 0.19 0.21 0.23 -0.55 8.41 8.50 2kdnA16 HIS 88 HA 0.03 0.21 0.94 -0.75 4.63 5.06 2kdnA16 HIS 88 HB2 0.02 -0.05 0.20 -0.04 3.26 3.39 2kdnA16 HIS 88 HB3 0.01 0.11 0.23 -0.04 3.20 3.51 2kdnA16 HIS 88 HD2 0.01 -0.06 -0.11 -0.04 6.97 6.76 2kdnA16 HIS 88 HE1 0.01 -0.03 0.00 -0.04 7.75 7.68 2kdnA16 ALA 89 H 0.18 0.24 0.19 -0.55 8.40 8.46 2kdnA16 ALA 89 HA 0.12 0.17 0.69 -0.75 4.34 4.57 2kdnA16 ALA 89 HB3 0.09 -0.00 0.01 -0.04 1.41 1.47 2kdnA16 PHE 90 H 0.20 0.27 0.09 -0.55 8.34 8.35 2kdnA16 PHE 90 HA 0.09 0.24 1.17 -0.75 4.62 5.36 2kdnA16 PHE 90 HB2 0.09 -0.03 -0.02 -0.04 3.15 3.15 2kdnA16 PHE 90 HB3 0.04 0.01 0.10 -0.04 3.06 3.17 2kdnA16 PHE 90 HD2 0.09 -0.04 -0.10 -0.04 7.28 7.19 2kdnA16 PHE 90 HE2 -0.01 -0.06 -0.15 -0.04 7.38 7.12 2kdnA16 PHE 90 HZ -0.03 -0.05 -0.10 -0.04 7.32 7.10 2kdnA16 SER 91 H -0.45 0.71 0.43 -0.55 8.46 8.61 2kdnA16 SER 91 HA -0.20 0.22 0.90 -0.75 4.49 4.65 2kdnA16 SER 91 HB2 -0.13 -0.01 0.10 -0.04 3.95 3.87 2kdnA16 SER 91 HB3 -0.09 0.05 -0.04 -0.04 3.93 3.80 2kdnA16 MET 92 H -0.17 0.27 0.20 -0.55 8.47 8.22 2kdnA16 MET 92 HA -0.25 0.06 0.92 -0.75 4.52 4.50 2kdnA16 MET 92 HB2 -0.06 0.12 0.07 -0.04 2.15 2.24 2kdnA16 MET 92 HB3 -0.12 0.00 -0.20 -0.04 2.03 1.66 2kdnA16 MET 92 HG2 -0.07 -0.04 -0.21 -0.04 2.63 2.27 2kdnA16 MET 92 HG3 0.01 0.02 -0.09 -0.04 2.56 2.45 2kdnA16 MET 92 HE3 0.08 0.02 -0.15 -0.04 2.10 2.00 2kdnA16 LYS 93 H -0.10 0.60 0.13 -0.55 8.42 8.50 2kdnA16 LYS 93 HA -0.08 0.15 0.90 -0.75 4.32 4.54 2kdnA16 LYS 93 HB2 -0.10 -0.10 0.15 -0.04 1.87 1.78 2kdnA16 LYS 93 HB3 -0.17 0.06 -0.05 -0.04 1.79 1.59 2kdnA16 LYS 93 HG2 -0.09 -0.07 -0.26 -0.04 1.46 1.00 2kdnA16 LYS 93 HG3 -0.09 0.02 -0.10 -0.04 1.46 1.24 2kdnA16 LYS 93 HD2 -0.07 0.02 -0.05 -0.04 1.69 1.55 2kdnA16 LYS 93 HD3 -0.06 0.06 -0.03 -0.04 1.68 1.60 2kdnA16 LYS 93 HE2 -0.05 0.00 -0.10 -0.04 2.99 2.80 2kdnA16 LYS 93 HE3 -0.04 0.03 -0.07 -0.04 2.99 2.87 2kdnA16 CYS 94 H -0.12 0.21 0.11 -0.55 8.50 8.15 2kdnA16 CYS 94 HA -0.23 0.20 0.67 -0.75 4.58 4.47 2kdnA16 CYS 94 HB2 -1.30 -0.01 0.03 -0.04 2.97 1.65 2kdnA16 CYS 94 HB3 -0.27 0.01 0.02 -0.04 2.97 2.68 2kdnA16 HIS 95 H -0.06 0.74 0.48 -0.55 8.41 9.02 2kdnA16 HIS 95 HA -0.06 0.14 0.81 -0.75 4.63 4.77 2kdnA16 HIS 95 HB2 -0.01 0.06 -0.12 -0.04 3.26 3.15 2kdnA16 HIS 95 HB3 0.06 -0.01 -0.04 -0.04 3.20 3.17 2kdnA16 HIS 95 HD2 0.06 -0.02 -0.10 -0.04 6.97 6.86 2kdnA16 HIS 95 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.62 2kdnA16 THR 96 H 0.17 0.15 0.18 -0.55 8.28 8.23 2kdnA16 THR 96 HA 0.19 0.31 0.88 -0.75 4.39 5.01 2kdnA16 THR 96 HB 0.10 -0.04 0.12 -0.04 4.32 4.46 2kdnA16 THR 96 HG23 0.23 0.04 -0.17 -0.04 1.22 1.28 2kdnA16 PRO 97 HA 0.15 0.13 0.40 -0.51 4.44 4.62 2kdnA16 PRO 97 HB2 0.09 0.11 -0.06 -0.04 2.28 2.38 2kdnA16 PRO 97 HB3 0.07 0.09 0.02 -0.04 2.02 2.15 2kdnA16 PRO 97 HG2 0.07 0.06 0.02 -0.04 2.03 2.14 2kdnA16 PRO 97 HG3 0.06 0.07 -0.02 -0.04 2.03 2.10 2kdnA16 PRO 97 HD2 0.10 0.12 0.12 -0.04 3.68 3.98 2kdnA16 PRO 97 HD3 0.09 0.11 -0.13 -0.04 3.65 3.68 2kdnA16 LEU 98 H 0.09 0.08 -0.29 -0.55 8.37 7.71 2kdnA16 LEU 98 HA 0.05 0.17 0.46 -0.75 4.35 4.28 2kdnA16 LEU 98 HB2 0.04 0.01 0.09 -0.04 1.64 1.74 2kdnA16 LEU 98 HB3 0.04 -0.02 0.03 -0.04 1.64 1.65 2kdnA16 LEU 98 HG 0.02 0.04 0.01 -0.04 1.64 1.66 2kdnA16 LEU 98 HD13 0.02 0.01 -0.10 -0.04 0.93 0.81 2kdnA16 LEU 98 HD23 0.02 0.01 0.04 -0.04 0.89 0.92 2kdnA16 GLU 99 H 0.09 0.02 -0.21 -0.55 8.60 7.96 2kdnA16 GLU 99 HA 0.04 0.15 0.51 -0.75 4.29 4.24 2kdnA16 GLU 99 HB2 0.03 0.00 0.11 -0.04 2.09 2.19 2kdnA16 GLU 99 HB3 0.09 -0.00 0.16 -0.04 1.99 2.19 2kdnA16 GLU 99 HG2 0.12 0.02 -0.15 -0.04 2.34 2.29 2kdnA16 GLU 99 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 2kdnA16 TYR 100 H 0.21 0.47 -0.13 -0.55 8.29 8.28 2kdnA16 TYR 100 HA 0.01 0.05 0.35 -0.75 4.56 4.21 2kdnA16 TYR 100 HB2 0.02 0.02 -0.01 -0.04 3.06 3.04 2kdnA16 TYR 100 HB3 -0.00 0.05 0.07 -0.04 2.98 3.06 2kdnA16 TYR 100 HD2 -0.12 0.02 -0.12 -0.04 7.15 6.88 2kdnA16 TYR 100 HE2 -0.42 0.03 -0.10 -0.04 6.85 6.32 2kdnA16 ASP 101 H 0.08 0.31 -0.58 -0.55 8.40 7.65 2kdnA16 ASP 101 HA -0.09 0.03 0.36 -0.75 4.63 4.17 2kdnA16 ASP 101 HB2 0.03 0.02 0.13 -0.04 2.71 2.85 2kdnA16 ASP 101 HB3 0.01 0.27 0.10 -0.04 2.70 3.03 2kdnA16 LYS 102 H -0.04 0.35 -0.40 -0.55 8.42 7.77 2kdnA16 LYS 102 HA -0.06 0.07 0.55 -0.75 4.32 4.13 2kdnA16 LYS 102 HB2 -0.02 0.14 0.13 -0.04 1.87 2.08 2kdnA16 LYS 102 HB3 -0.03 -0.01 0.03 -0.04 1.79 1.74 2kdnA16 LYS 102 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.41 2kdnA16 LYS 102 HG3 -0.02 -0.02 -0.00 -0.04 1.46 1.38 2kdnA16 LYS 102 HD2 -0.01 -0.05 0.05 -0.04 1.69 1.64 2kdnA16 LYS 102 HD3 0.01 0.03 0.19 -0.04 1.68 1.86 2kdnA16 LYS 102 HE2 0.01 0.01 -0.04 -0.04 2.99 2.92 2kdnA16 LYS 102 HE3 0.00 -0.04 0.00 -0.04 2.99 2.92 2kdnA16 LEU 103 H -0.14 0.20 -0.17 -0.55 8.37 7.71 2kdnA16 LEU 103 HA -0.10 0.21 0.39 -0.75 4.35 4.10 2kdnA16 LEU 103 HB2 -0.24 0.01 0.07 -0.04 1.64 1.44 2kdnA16 LEU 103 HB3 -0.10 -0.02 0.05 -0.04 1.64 1.54 2kdnA16 LEU 103 HG 0.03 0.16 0.00 -0.04 1.64 1.79 2kdnA16 LEU 103 HD13 0.19 -0.04 -0.09 -0.04 0.93 0.94 2kdnA16 LEU 103 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 2kdnA16 LYS 104 H -0.46 0.46 -0.20 -0.55 8.42 7.67 2kdnA16 LYS 104 HA -0.33 0.08 0.60 -0.75 4.32 3.91 2kdnA16 LYS 104 HB2 -0.27 -0.05 0.00 -0.04 1.87 1.52 2kdnA16 LYS 104 HB3 -1.03 -0.04 0.00 -0.04 1.79 0.68 2kdnA16 LYS 104 HG2 -0.37 0.05 0.08 -0.04 1.46 1.18 2kdnA16 LYS 104 HG3 -0.20 0.08 -0.07 -0.04 1.46 1.24 2kdnA16 LYS 104 HD2 -0.08 -0.02 -0.07 -0.04 1.69 1.47 2kdnA16 LYS 104 HD3 -0.08 -0.05 -0.07 -0.04 1.68 1.44 2kdnA16 LYS 104 HE2 -0.05 -0.06 0.05 -0.04 2.99 2.89 2kdnA16 LYS 104 HE3 -0.06 0.05 0.01 -0.04 2.99 2.95 2kdnA16 SER 105 H -0.17 0.21 -0.29 -0.55 8.46 7.67 2kdnA16 SER 105 HA -0.07 -0.00 0.41 -0.75 4.49 4.07 2kdnA16 SER 105 HB2 -0.07 0.13 0.16 -0.04 3.95 4.12 2kdnA16 SER 105 HB3 -0.05 -0.09 0.06 -0.04 3.93 3.81 2kdnA16 LYS 106 H -0.09 0.47 -0.15 -0.55 8.42 8.09 2kdnA16 LYS 106 HA -0.05 0.11 0.34 -0.75 4.32 3.96 2kdnA16 LYS 106 HB2 -0.03 -0.28 0.14 -0.04 1.87 1.65 2kdnA16 LYS 106 HB3 -0.04 0.16 -0.05 -0.04 1.79 1.82 2kdnA16 LYS 106 HG2 -0.03 -0.01 -0.10 -0.04 1.46 1.28 2kdnA16 LYS 106 HG3 -0.04 0.07 -0.13 -0.04 1.46 1.32 2kdnA16 LYS 106 HD2 -0.04 0.07 -0.84 -0.04 1.69 0.84 2kdnA16 LYS 106 HD3 -0.02 -0.23 -0.14 -0.04 1.68 1.24 2kdnA16 LYS 106 HE2 -0.02 -0.03 -0.10 -0.04 2.99 2.80 2kdnA16 LYS 106 HE3 -0.03 0.02 -0.14 -0.04 2.99 2.80 2kdnA16 GLY 107 H -0.03 -0.01 0.14 -0.55 8.43 7.98 2kdnA16 GLY 107 HA2 -0.04 0.30 0.79 -0.51 4.01 4.54 2kdnA16 GLY 107 HA3 -0.03 -0.01 0.25 -0.51 4.01 3.71 2kdnA16 SER 108 H -0.02 -0.08 0.00 -0.55 8.46 7.82 2kdnA16 SER 108 HA -0.01 0.20 0.44 -0.75 4.49 4.36 2kdnA16 SER 108 HB2 -0.01 -0.03 -0.04 -0.04 3.95 3.83 2kdnA16 SER 108 HB3 -0.01 0.02 0.04 -0.04 3.93 3.93