============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 12 1.000 -14.319 20.252 12.965 -99.200 -91.000 TYR 18 0.840 0.738 29.005 8.232 -99.200 -91.000 HIS 36 0.900 8.019 15.716 -9.278 -99.200 -91.000 HIS 39 0.900 7.477 22.775 -6.946 -99.200 -91.000 HIS 50 0.900 10.226 14.032 9.529 -99.200 -91.000 HIS 59 0.900 -6.973 6.022 8.806 -99.200 -91.000 TYR 72 0.840 3.074 10.105 -0.069 -99.200 -91.000 HIS 78 0.900 -17.077 11.798 -0.698 -99.200 -91.000 HIS 88 0.900 -16.134 28.954 -3.845 -99.200 -91.000 HIS 89 0.900 -20.586 30.223 5.110 -99.200 -91.000 HIS 92 0.900 -22.997 34.625 -0.279 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjcA17 ASN 9 H -0.00 0.04 0.17 -0.55 8.53 8.19 2kjcA17 ASN 9 HA -0.01 0.04 0.25 -0.75 4.76 4.28 2kjcA17 ASN 9 HB2 -0.00 0.06 0.07 -0.04 2.88 2.96 2kjcA17 ASN 9 HB3 -0.00 -0.02 0.04 -0.04 2.79 2.76 2kjcA17 ASN 9 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.98 2kjcA17 ASN 9 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 2kjcA17 THR 10 H -0.01 0.12 0.11 -0.55 8.28 7.96 2kjcA17 THR 10 HA -0.01 0.07 0.37 -0.75 4.39 4.07 2kjcA17 THR 10 HB -0.00 0.05 0.13 -0.04 4.32 4.46 2kjcA17 THR 10 HG23 -0.00 0.01 0.08 -0.04 1.22 1.28 2kjcA17 ASP 11 H -0.01 0.02 -1.18 -0.55 8.40 6.69 2kjcA17 ASP 11 HA -0.01 0.07 0.35 -0.75 4.63 4.29 2kjcA17 ASP 11 HB2 -0.02 0.06 -0.00 -0.04 2.71 2.71 2kjcA17 ASP 11 HB3 -0.02 0.04 0.05 -0.04 2.70 2.73 2kjcA17 THR 12 H -0.02 0.57 -0.13 -0.55 8.28 8.16 2kjcA17 THR 12 HA -0.03 0.09 0.47 -0.75 4.39 4.16 2kjcA17 THR 12 HB -0.02 0.03 0.10 -0.04 4.32 4.39 2kjcA17 THR 12 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.15 2kjcA17 LEU 13 H -0.01 0.13 -0.20 -0.55 8.37 7.74 2kjcA17 LEU 13 HA -0.00 0.04 0.35 -0.75 4.35 3.99 2kjcA17 LEU 13 HB2 -0.00 -0.08 0.14 -0.04 1.64 1.66 2kjcA17 LEU 13 HB3 -0.00 0.16 0.10 -0.04 1.64 1.86 2kjcA17 LEU 13 HG 0.01 0.01 0.03 -0.04 1.64 1.65 2kjcA17 LEU 13 HD13 0.01 -0.00 0.05 -0.04 0.93 0.95 2kjcA17 LEU 13 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 2kjcA17 GLU 14 H -0.02 0.24 -0.64 -0.55 8.60 7.64 2kjcA17 GLU 14 HA -0.01 0.06 0.45 -0.75 4.29 4.03 2kjcA17 GLU 14 HB2 -0.01 0.00 0.10 -0.04 2.09 2.14 2kjcA17 GLU 14 HB3 -0.02 0.08 0.15 -0.04 1.99 2.16 2kjcA17 GLU 14 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 2kjcA17 GLU 14 HG3 -0.01 -0.00 -0.01 -0.04 2.34 2.27 2kjcA17 ARG 15 H -0.04 0.33 0.04 -0.55 8.46 8.25 2kjcA17 ARG 15 HA -0.07 0.00 0.35 -0.75 4.34 3.88 2kjcA17 ARG 15 HB2 -0.09 0.01 0.03 -0.04 1.90 1.81 2kjcA17 ARG 15 HB3 -0.07 0.01 0.12 -0.04 1.80 1.82 2kjcA17 ARG 15 HG2 -0.05 0.05 0.24 -0.04 1.67 1.87 2kjcA17 ARG 15 HG3 -0.07 0.07 -0.02 -0.04 1.67 1.61 2kjcA17 ARG 15 HD2 -0.06 -0.02 0.02 -0.04 3.22 3.12 2kjcA17 ARG 15 HD3 -0.05 -0.05 0.03 -0.04 3.22 3.11 2kjcA17 VAL 16 H -0.06 0.26 -0.80 -0.55 8.24 7.09 2kjcA17 VAL 16 HA -0.20 0.02 0.32 -0.75 4.13 3.52 2kjcA17 VAL 16 HB 0.01 0.10 0.09 -0.04 2.12 2.28 2kjcA17 VAL 16 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.90 2kjcA17 VAL 16 HG23 -0.02 0.00 0.02 -0.04 0.95 0.91 2kjcA17 THR 17 H -0.04 0.43 -0.11 -0.55 8.28 8.02 2kjcA17 THR 17 HA 0.10 0.01 0.44 -0.75 4.39 4.18 2kjcA17 THR 17 HB 0.06 0.04 0.15 -0.04 4.32 4.53 2kjcA17 THR 17 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 2kjcA17 GLU 18 H -0.10 0.22 -0.28 -0.55 8.60 7.90 2kjcA17 GLU 18 HA -0.06 -0.02 0.31 -0.75 4.29 3.77 2kjcA17 GLU 18 HB2 -0.10 0.22 0.09 -0.04 2.09 2.25 2kjcA17 GLU 18 HB3 -0.07 -0.04 0.07 -0.04 1.99 1.92 2kjcA17 GLU 18 HG2 -0.05 0.00 0.05 -0.04 2.34 2.30 2kjcA17 GLU 18 HG3 -0.06 -0.02 0.02 -0.04 2.34 2.24 2kjcA17 ILE 19 H -0.35 0.38 -0.75 -0.55 8.25 6.99 2kjcA17 ILE 19 HA -0.18 0.05 0.44 -0.75 4.18 3.74 2kjcA17 ILE 19 HB -1.01 0.00 0.24 -0.04 1.89 1.08 2kjcA17 ILE 19 HG12 -0.19 -0.04 -0.02 -0.04 1.49 1.20 2kjcA17 ILE 19 HG13 -0.30 0.22 0.11 -0.04 1.21 1.20 2kjcA17 ILE 19 HG23 -0.17 -0.02 -0.09 -0.04 0.93 0.61 2kjcA17 ILE 19 HD13 -0.25 -0.03 0.02 -0.04 0.88 0.58 2kjcA17 PHE 20 H -1.24 0.26 0.09 -0.55 8.34 6.90 2kjcA17 PHE 20 HA -0.00 0.05 0.32 -0.75 4.62 4.24 2kjcA17 PHE 20 HB2 -0.00 -0.04 0.14 -0.04 3.15 3.20 2kjcA17 PHE 20 HB3 -0.00 0.02 0.02 -0.04 3.06 3.06 2kjcA17 PHE 20 HD2 -0.01 -0.01 0.06 -0.04 7.28 7.29 2kjcA17 PHE 20 HE2 -0.01 -0.03 -0.06 -0.04 7.38 7.24 2kjcA17 PHE 20 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.21 2kjcA17 LYS 21 H 0.14 0.33 -0.10 -0.55 8.42 8.24 2kjcA17 LYS 21 HA 0.07 -0.02 0.31 -0.75 4.32 3.93 2kjcA17 LYS 21 HB2 0.06 -0.00 0.06 -0.04 1.87 1.95 2kjcA17 LYS 21 HB3 0.01 0.09 -0.04 -0.04 1.79 1.81 2kjcA17 LYS 21 HG2 0.02 0.01 -0.15 -0.04 1.46 1.30 2kjcA17 LYS 21 HG3 0.03 -0.04 0.05 -0.04 1.46 1.46 2kjcA17 LYS 21 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 2kjcA17 LYS 21 HD3 0.01 0.02 -0.05 -0.04 1.68 1.61 2kjcA17 LYS 21 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2kjcA17 LYS 21 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2kjcA17 ALA 22 H -0.01 0.35 -0.61 -0.55 8.40 7.58 2kjcA17 ALA 22 HA -0.01 -0.05 0.45 -0.75 4.34 3.97 2kjcA17 ALA 22 HB3 -0.03 0.07 0.17 -0.04 1.41 1.58 2kjcA17 LEU 23 H 0.04 0.74 -0.18 -0.55 8.37 8.42 2kjcA17 LEU 23 HA 0.01 0.05 0.66 -0.75 4.35 4.31 2kjcA17 LEU 23 HB2 0.07 0.08 0.10 -0.04 1.64 1.85 2kjcA17 LEU 23 HB3 0.05 -0.06 0.14 -0.04 1.64 1.72 2kjcA17 LEU 23 HG 0.01 -0.03 -0.06 -0.04 1.64 1.52 2kjcA17 LEU 23 HD13 -0.00 0.08 -0.23 -0.04 0.93 0.73 2kjcA17 LEU 23 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.82 2kjcA17 GLY 24 H 0.03 0.38 -0.55 -0.55 8.43 7.75 2kjcA17 GLY 24 HA2 0.05 0.01 0.32 -0.51 4.01 3.87 2kjcA17 GLY 24 HA3 0.03 -0.02 0.33 -0.51 4.01 3.84 2kjcA17 ASP 25 H -0.00 0.12 -0.00 -0.55 8.40 7.96 2kjcA17 ASP 25 HA 0.02 -0.01 0.37 -0.75 4.63 4.26 2kjcA17 ASP 25 HB2 -0.06 0.07 0.12 -0.04 2.71 2.80 2kjcA17 ASP 25 HB3 -0.10 0.03 0.03 -0.04 2.70 2.63 2kjcA17 TYR 26 H 0.15 0.11 0.22 -0.55 8.29 8.21 2kjcA17 TYR 26 HA 0.01 0.24 0.52 -0.75 4.56 4.57 2kjcA17 TYR 26 HB2 0.00 0.03 0.05 -0.04 3.06 3.11 2kjcA17 TYR 26 HB3 0.01 0.09 0.16 -0.04 2.98 3.19 2kjcA17 TYR 26 HD2 0.00 0.04 -0.04 -0.04 7.15 7.11 2kjcA17 TYR 26 HE2 0.00 0.05 0.02 -0.04 6.85 6.88 2kjcA17 ASN 27 H -1.40 0.10 -0.05 -0.55 8.53 6.63 2kjcA17 ASN 27 HA -0.17 0.08 0.33 -0.75 4.76 4.25 2kjcA17 ASN 27 HB2 -0.66 0.02 0.09 -0.04 2.88 2.29 2kjcA17 ASN 27 HB3 -0.32 0.02 -0.05 -0.04 2.79 2.40 2kjcA17 ASN 27 HD21 -0.13 0.01 -0.08 -0.04 7.03 6.79 2kjcA17 ASN 27 HD22 -0.08 -0.01 -0.08 -0.04 7.74 7.53 2kjcA17 ARG 28 H -0.16 0.17 -0.73 -0.55 8.46 7.19 2kjcA17 ARG 28 HA -0.06 0.01 0.37 -0.75 4.34 3.91 2kjcA17 ARG 28 HB2 -0.03 0.29 -0.05 -0.04 1.90 2.07 2kjcA17 ARG 28 HB3 -0.03 0.01 -0.01 -0.04 1.80 1.73 2kjcA17 ARG 28 HG2 -0.06 -0.01 -0.03 -0.04 1.67 1.52 2kjcA17 ARG 28 HG3 -0.11 -0.21 -0.09 -0.04 1.67 1.23 2kjcA17 ARG 28 HD2 -0.03 0.03 -0.10 -0.04 3.22 3.08 2kjcA17 ARG 28 HD3 -0.03 0.24 0.10 -0.04 3.22 3.49 2kjcA17 ILE 29 H -0.00 0.45 -0.16 -0.55 8.25 7.98 2kjcA17 ILE 29 HA 0.02 0.06 0.45 -0.75 4.18 3.95 2kjcA17 ILE 29 HB 0.07 0.05 0.11 -0.04 1.89 2.08 2kjcA17 ILE 29 HG12 0.04 0.11 0.18 -0.04 1.49 1.78 2kjcA17 ILE 29 HG13 0.06 -0.03 0.08 -0.04 1.21 1.28 2kjcA17 ILE 29 HG23 0.03 -0.02 0.02 -0.04 0.93 0.92 2kjcA17 ILE 29 HD13 0.03 -0.00 -0.01 -0.04 0.88 0.85 2kjcA17 ARG 30 H 0.02 0.34 -0.31 -0.55 8.46 7.96 2kjcA17 ARG 30 HA 0.03 0.09 0.57 -0.75 4.34 4.28 2kjcA17 ARG 30 HB2 0.07 0.01 0.04 -0.04 1.90 1.98 2kjcA17 ARG 30 HB3 0.02 0.10 0.08 -0.04 1.80 1.97 2kjcA17 ARG 30 HG2 0.02 -0.04 -0.15 -0.04 1.67 1.46 2kjcA17 ARG 30 HG3 0.04 -0.01 0.05 -0.04 1.67 1.70 2kjcA17 ARG 30 HD2 0.04 0.04 -0.03 -0.04 3.22 3.23 2kjcA17 ARG 30 HD3 0.07 -0.01 -0.02 -0.04 3.22 3.22 2kjcA17 ILE 31 H -0.01 0.44 -0.10 -0.55 8.25 8.03 2kjcA17 ILE 31 HA -0.02 0.01 0.35 -0.75 4.18 3.76 2kjcA17 ILE 31 HB -0.03 0.17 0.08 -0.04 1.89 2.08 2kjcA17 ILE 31 HG12 -0.04 -0.06 -0.00 -0.04 1.49 1.35 2kjcA17 ILE 31 HG13 -0.04 0.17 0.08 -0.04 1.21 1.38 2kjcA17 ILE 31 HG23 -0.04 -0.02 -0.08 -0.04 0.93 0.75 2kjcA17 ILE 31 HD13 -0.06 -0.03 -0.10 -0.04 0.88 0.65 2kjcA17 MET 32 H 0.00 0.24 -0.73 -0.55 8.47 7.43 2kjcA17 MET 32 HA 0.01 0.06 0.48 -0.75 4.52 4.32 2kjcA17 MET 32 HB2 0.01 0.08 0.03 -0.04 2.15 2.22 2kjcA17 MET 32 HB3 0.01 0.15 0.01 -0.04 2.03 2.16 2kjcA17 MET 32 HG2 0.02 -0.05 -0.05 -0.04 2.63 2.50 2kjcA17 MET 32 HG3 0.01 -0.02 -0.01 -0.04 2.56 2.50 2kjcA17 MET 32 HE3 0.02 0.01 -0.02 -0.04 2.10 2.07 2kjcA17 GLU 33 H 0.01 0.25 -0.19 -0.55 8.60 8.13 2kjcA17 GLU 33 HA 0.01 0.03 0.42 -0.75 4.29 4.00 2kjcA17 GLU 33 HB2 0.02 0.08 0.19 -0.04 2.09 2.33 2kjcA17 GLU 33 HB3 0.02 0.06 0.18 -0.04 1.99 2.20 2kjcA17 GLU 33 HG2 0.02 -0.00 -0.14 -0.04 2.34 2.17 2kjcA17 GLU 33 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 2kjcA17 LEU 34 H 0.01 0.46 -0.12 -0.55 8.37 8.18 2kjcA17 LEU 34 HA 0.03 0.07 0.44 -0.75 4.35 4.13 2kjcA17 LEU 34 HB2 0.01 0.04 0.07 -0.04 1.64 1.72 2kjcA17 LEU 34 HB3 0.00 -0.00 0.03 -0.04 1.64 1.63 2kjcA17 LEU 34 HG 0.00 -0.04 -0.04 -0.04 1.64 1.53 2kjcA17 LEU 34 HD13 0.05 0.01 -0.16 -0.04 0.93 0.78 2kjcA17 LEU 34 HD23 0.06 0.00 -0.02 -0.04 0.89 0.89 2kjcA17 LEU 35 H 0.01 0.28 -0.16 -0.55 8.37 7.96 2kjcA17 LEU 35 HA 0.03 0.21 0.42 -0.75 4.35 4.26 2kjcA17 LEU 35 HB2 0.01 0.05 0.13 -0.04 1.64 1.79 2kjcA17 LEU 35 HB3 0.02 0.01 -0.01 -0.04 1.64 1.61 2kjcA17 LEU 35 HG 0.03 -0.01 0.07 -0.04 1.64 1.69 2kjcA17 LEU 35 HD13 0.05 0.03 0.11 -0.04 0.93 1.08 2kjcA17 LEU 35 HD23 0.04 -0.01 -0.22 -0.04 0.89 0.66 2kjcA17 SER 36 H 0.02 0.29 -0.61 -0.55 8.46 7.62 2kjcA17 SER 36 HA 0.02 -0.10 0.33 -0.75 4.49 3.98 2kjcA17 SER 36 HB2 0.02 -0.03 0.09 -0.04 3.95 3.98 2kjcA17 SER 36 HB3 0.02 0.16 0.23 -0.04 3.93 4.30 2kjcA17 VAL 37 H 0.02 0.36 -0.01 -0.55 8.24 8.06 2kjcA17 VAL 37 HA 0.02 -0.04 0.37 -0.75 4.13 3.73 2kjcA17 VAL 37 HB 0.02 -0.01 0.15 -0.04 2.12 2.24 2kjcA17 VAL 37 HG13 0.03 0.05 -0.03 -0.04 0.97 0.98 2kjcA17 VAL 37 HG23 0.02 -0.03 0.03 -0.04 0.95 0.93 2kjcA17 SER 38 H 0.03 0.32 -0.68 -0.55 8.46 7.58 2kjcA17 SER 38 HA 0.02 -0.01 0.57 -0.75 4.49 4.33 2kjcA17 SER 38 HB2 0.03 0.05 -0.05 -0.04 3.95 3.94 2kjcA17 SER 38 HB3 0.04 -0.03 -0.12 -0.04 3.93 3.78 2kjcA17 GLU 39 H 0.03 0.02 0.16 -0.55 8.60 8.27 2kjcA17 GLU 39 HA 0.03 0.17 0.63 -0.75 4.29 4.37 2kjcA17 GLU 39 HB2 0.02 -0.08 0.05 -0.04 2.09 2.04 2kjcA17 GLU 39 HB3 0.02 0.10 0.19 -0.04 1.99 2.26 2kjcA17 GLU 39 HG2 0.02 -0.02 0.15 -0.04 2.34 2.44 2kjcA17 GLU 39 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 2kjcA17 ALA 40 H 0.05 0.34 0.30 -0.55 8.40 8.54 2kjcA17 ALA 40 HA 0.06 0.05 0.61 -0.75 4.34 4.31 2kjcA17 ALA 40 HB3 0.08 0.03 -0.13 -0.04 1.41 1.34 2kjcA17 SER 41 H -0.09 0.12 0.17 -0.55 8.46 8.11 2kjcA17 SER 41 HA 0.02 0.20 0.73 -0.75 4.49 4.68 2kjcA17 SER 41 HB2 -0.22 0.10 0.09 -0.04 3.95 3.88 2kjcA17 SER 41 HB3 -0.36 -0.12 0.09 -0.04 3.93 3.50 2kjcA17 VAL 42 H 0.11 0.30 0.20 -0.55 8.24 8.31 2kjcA17 VAL 42 HA 0.04 0.12 0.33 -0.75 4.13 3.87 2kjcA17 VAL 42 HB 0.15 0.13 0.16 -0.04 2.12 2.52 2kjcA17 VAL 42 HG13 0.05 -0.02 0.04 -0.04 0.97 1.00 2kjcA17 VAL 42 HG23 0.01 0.01 -0.05 -0.04 0.95 0.88 2kjcA17 GLY 43 H 0.01 0.08 -0.18 -0.55 8.43 7.79 2kjcA17 GLY 43 HA2 0.05 0.09 0.45 -0.51 4.01 4.09 2kjcA17 GLY 43 HA3 0.08 0.07 0.26 -0.51 4.01 3.91 2kjcA17 HIS 44 H 0.08 0.06 -0.23 -0.55 8.41 7.78 2kjcA17 HIS 44 HA 0.09 0.12 0.51 -0.75 4.63 4.60 2kjcA17 HIS 44 HB2 0.03 -0.09 0.16 -0.04 3.26 3.32 2kjcA17 HIS 44 HB3 0.08 0.11 0.02 -0.04 3.20 3.37 2kjcA17 HIS 44 HD2 0.05 -0.07 -0.23 -0.04 6.97 6.67 2kjcA17 HIS 44 HE1 0.02 0.05 0.01 -0.04 7.75 7.79 2kjcA17 ILE 45 H 0.03 0.54 -0.16 -0.55 8.25 8.11 2kjcA17 ILE 45 HA -0.29 0.14 0.44 -0.75 4.18 3.72 2kjcA17 ILE 45 HB -0.02 0.04 -0.06 -0.04 1.89 1.80 2kjcA17 ILE 45 HG12 -0.08 -0.07 -0.06 -0.04 1.49 1.24 2kjcA17 ILE 45 HG13 -0.09 0.01 0.06 -0.04 1.21 1.15 2kjcA17 ILE 45 HG23 -0.02 0.02 -0.11 -0.04 0.93 0.77 2kjcA17 ILE 45 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.81 2kjcA17 SER 46 H -0.05 0.23 -0.63 -0.55 8.46 7.46 2kjcA17 SER 46 HA -0.05 -0.02 0.38 -0.75 4.49 4.05 2kjcA17 SER 46 HB2 0.03 0.16 0.12 -0.04 3.95 4.22 2kjcA17 SER 46 HB3 0.00 -0.08 0.05 -0.04 3.93 3.87 2kjcA17 HIS 47 H -0.09 0.32 -0.25 -0.55 8.41 7.85 2kjcA17 HIS 47 HA 0.01 0.02 0.34 -0.75 4.63 4.24 2kjcA17 HIS 47 HB2 0.00 0.01 0.09 -0.04 3.26 3.33 2kjcA17 HIS 47 HB3 0.00 -0.02 0.11 -0.04 3.20 3.25 2kjcA17 HIS 47 HD2 0.01 0.00 -0.56 -0.04 6.97 6.38 2kjcA17 HIS 47 HE1 -0.00 -0.10 -0.01 -0.04 7.75 7.59 2kjcA17 GLN 48 H -0.28 0.26 -1.06 -0.55 8.47 6.84 2kjcA17 GLN 48 HA 0.09 0.08 0.46 -0.75 4.36 4.24 2kjcA17 GLN 48 HB2 -0.21 -0.03 0.09 -0.04 2.15 1.96 2kjcA17 GLN 48 HB3 -0.08 -0.01 0.07 -0.04 2.02 1.97 2kjcA17 GLN 48 HG2 0.03 0.00 0.02 -0.04 2.40 2.41 2kjcA17 GLN 48 HG3 -0.01 -0.05 -0.03 -0.04 2.39 2.25 2kjcA17 GLN 48 HE21 0.05 0.02 0.08 -0.04 6.97 7.08 2kjcA17 GLN 48 HE22 0.04 -0.04 -0.00 -0.04 7.69 7.65 2kjcA17 LEU 49 H -0.03 0.24 0.02 -0.55 8.37 8.05 2kjcA17 LEU 49 HA 0.01 0.15 0.67 -0.75 4.35 4.43 2kjcA17 LEU 49 HB2 -0.02 -0.07 0.00 -0.04 1.64 1.51 2kjcA17 LEU 49 HB3 -0.01 -0.03 -0.04 -0.04 1.64 1.52 2kjcA17 LEU 49 HG -0.03 0.03 -0.06 -0.04 1.64 1.54 2kjcA17 LEU 49 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.75 2kjcA17 LEU 49 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.75 2kjcA17 ASN 50 H 0.01 0.72 0.12 -0.55 8.53 8.83 2kjcA17 ASN 50 HA 0.03 -0.04 0.26 -0.75 4.76 4.26 2kjcA17 ASN 50 HB2 0.03 0.19 -0.02 -0.04 2.88 3.04 2kjcA17 ASN 50 HB3 0.03 -0.07 0.12 -0.04 2.79 2.82 2kjcA17 ASN 50 HD21 0.04 -0.01 -0.32 -0.04 7.03 6.70 2kjcA17 ASN 50 HD22 0.07 0.17 -0.06 -0.04 7.74 7.87 2kjcA17 LEU 51 H -0.00 0.10 -0.05 -0.55 8.37 7.87 2kjcA17 LEU 51 HA -0.00 0.21 0.64 -0.75 4.35 4.44 2kjcA17 LEU 51 HB2 -0.02 -0.05 -0.14 -0.04 1.64 1.39 2kjcA17 LEU 51 HB3 -0.02 -0.21 0.15 -0.04 1.64 1.52 2kjcA17 LEU 51 HG 0.00 0.28 -0.81 -0.04 1.64 1.08 2kjcA17 LEU 51 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.78 2kjcA17 LEU 51 HD23 0.00 0.04 0.08 -0.04 0.89 0.98 2kjcA17 SER 52 H -0.03 0.18 0.13 -0.55 8.46 8.19 2kjcA17 SER 52 HA -0.02 0.15 0.56 -0.75 4.49 4.42 2kjcA17 SER 52 HB2 -0.03 0.14 0.14 -0.04 3.95 4.16 2kjcA17 SER 52 HB3 -0.06 -0.02 0.19 -0.04 3.93 4.00 2kjcA17 GLN 53 H -0.02 0.28 0.24 -0.55 8.47 8.42 2kjcA17 GLN 53 HA -0.03 0.09 0.36 -0.75 4.36 4.03 2kjcA17 GLN 53 HB2 -0.01 0.01 0.07 -0.04 2.15 2.18 2kjcA17 GLN 53 HB3 -0.00 0.09 0.15 -0.04 2.02 2.21 2kjcA17 GLN 53 HG2 -0.01 -0.01 0.15 -0.04 2.40 2.49 2kjcA17 GLN 53 HG3 -0.02 -0.00 -0.09 -0.04 2.39 2.23 2kjcA17 GLN 53 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 2kjcA17 GLN 53 HE22 0.01 0.04 -0.00 -0.04 7.69 7.70 2kjcA17 SER 54 H -0.09 0.02 -0.68 -0.55 8.46 7.16 2kjcA17 SER 54 HA -0.20 0.13 0.51 -0.75 4.49 4.18 2kjcA17 SER 54 HB2 -0.34 0.07 0.06 -0.04 3.95 3.69 2kjcA17 SER 54 HB3 -0.11 0.01 0.03 -0.04 3.93 3.82 2kjcA17 ASN 55 H -0.14 0.64 -0.15 -0.55 8.53 8.33 2kjcA17 ASN 55 HA -0.17 0.11 0.49 -0.75 4.76 4.44 2kjcA17 ASN 55 HB2 -0.08 -0.05 0.12 -0.04 2.88 2.83 2kjcA17 ASN 55 HB3 -0.07 0.08 0.10 -0.04 2.79 2.86 2kjcA17 ASN 55 HD21 -0.04 -0.00 -0.10 -0.04 7.03 6.85 2kjcA17 ASN 55 HD22 -0.04 0.02 -0.08 -0.04 7.74 7.60 2kjcA17 VAL 56 H -0.08 0.24 -0.13 -0.55 8.24 7.71 2kjcA17 VAL 56 HA -0.05 0.12 0.46 -0.75 4.13 3.91 2kjcA17 VAL 56 HB -0.05 0.02 0.01 -0.04 2.12 2.06 2kjcA17 VAL 56 HG13 -0.04 0.02 0.01 -0.04 0.97 0.92 2kjcA17 VAL 56 HG23 -0.06 0.01 -0.12 -0.04 0.95 0.75 2kjcA17 SER 57 H -0.05 0.31 -0.20 -0.55 8.46 7.97 2kjcA17 SER 57 HA -0.02 0.06 0.38 -0.75 4.49 4.15 2kjcA17 SER 57 HB2 0.09 0.00 0.05 -0.04 3.95 4.05 2kjcA17 SER 57 HB3 0.02 0.12 0.16 -0.04 3.93 4.19 2kjcA17 HIS 58 H 0.06 0.30 -0.40 -0.55 8.41 7.83 2kjcA17 HIS 58 HA -0.03 0.08 0.48 -0.75 4.63 4.40 2kjcA17 HIS 58 HB2 -0.03 0.09 0.12 -0.04 3.26 3.40 2kjcA17 HIS 58 HB3 -0.03 -0.02 0.03 -0.04 3.20 3.14 2kjcA17 HIS 58 HD2 -0.01 -0.03 0.01 -0.04 6.97 6.89 2kjcA17 HIS 58 HE1 -0.01 -0.05 0.00 -0.04 7.75 7.65 2kjcA17 GLN 59 H 0.03 0.31 -0.25 -0.55 8.47 8.01 2kjcA17 GLN 59 HA -0.00 0.07 0.49 -0.75 4.36 4.15 2kjcA17 GLN 59 HB2 -0.04 0.05 0.15 -0.04 2.15 2.28 2kjcA17 GLN 59 HB3 -0.05 -0.03 -0.01 -0.04 2.02 1.89 2kjcA17 GLN 59 HG2 -0.00 0.03 0.07 -0.04 2.40 2.46 2kjcA17 GLN 59 HG3 -0.04 -0.04 0.01 -0.04 2.39 2.27 2kjcA17 GLN 59 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 2kjcA17 GLN 59 HE22 -0.02 0.00 -0.00 -0.04 7.69 7.64 2kjcA17 LEU 60 H -0.04 0.55 -0.22 -0.55 8.37 8.11 2kjcA17 LEU 60 HA -0.09 0.06 0.39 -0.75 4.35 3.95 2kjcA17 LEU 60 HB2 -0.14 0.09 0.07 -0.04 1.64 1.63 2kjcA17 LEU 60 HB3 -0.18 0.06 0.04 -0.04 1.64 1.52 2kjcA17 LEU 60 HG -0.24 -0.03 -0.08 -0.04 1.64 1.25 2kjcA17 LEU 60 HD13 -0.14 -0.00 -0.05 -0.04 0.93 0.69 2kjcA17 LEU 60 HD23 -0.75 -0.01 -0.09 -0.04 0.89 -0.01 2kjcA17 LYS 61 H -0.05 0.32 -0.37 -0.55 8.42 7.77 2kjcA17 LYS 61 HA -0.06 0.05 0.41 -0.75 4.32 3.96 2kjcA17 LYS 61 HB2 -0.05 0.07 0.12 -0.04 1.87 1.97 2kjcA17 LYS 61 HB3 -0.04 0.13 0.08 -0.04 1.79 1.91 2kjcA17 LYS 61 HG2 -0.03 -0.01 -0.14 -0.04 1.46 1.24 2kjcA17 LYS 61 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.41 2kjcA17 LYS 61 HD2 -0.05 -0.01 0.00 -0.04 1.69 1.59 2kjcA17 LYS 61 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.57 2kjcA17 LYS 61 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.89 2kjcA17 LYS 61 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2kjcA17 LEU 62 H -0.03 0.29 -0.35 -0.55 8.37 7.74 2kjcA17 LEU 62 HA -0.02 0.02 0.37 -0.75 4.35 3.97 2kjcA17 LEU 62 HB2 -0.02 0.00 0.15 -0.04 1.64 1.73 2kjcA17 LEU 62 HB3 -0.02 0.24 0.14 -0.04 1.64 1.95 2kjcA17 LEU 62 HG -0.02 0.05 -0.15 -0.04 1.64 1.48 2kjcA17 LEU 62 HD13 -0.02 -0.02 0.11 -0.04 0.93 0.96 2kjcA17 LEU 62 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.86 2kjcA17 LEU 63 H -0.04 0.30 -0.54 -0.55 8.37 7.55 2kjcA17 LEU 63 HA -0.02 0.11 0.48 -0.75 4.35 4.17 2kjcA17 LEU 63 HB2 -0.04 0.11 -0.03 -0.04 1.64 1.64 2kjcA17 LEU 63 HB3 -0.02 -0.04 0.00 -0.04 1.64 1.54 2kjcA17 LEU 63 HG -0.04 0.19 0.11 -0.04 1.64 1.86 2kjcA17 LEU 63 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2kjcA17 LEU 63 HD23 -0.03 -0.03 -0.08 -0.04 0.89 0.71 2kjcA17 LYS 64 H -0.02 0.37 -0.33 -0.55 8.42 7.88 2kjcA17 LYS 64 HA 0.03 -0.06 0.42 -0.75 4.32 3.96 2kjcA17 LYS 64 HB2 -0.01 0.21 0.12 -0.04 1.87 2.15 2kjcA17 LYS 64 HB3 0.00 -0.03 0.10 -0.04 1.79 1.82 2kjcA17 LYS 64 HG2 -0.02 -0.03 -0.09 -0.04 1.46 1.29 2kjcA17 LYS 64 HG3 -0.05 0.19 0.05 -0.04 1.46 1.61 2kjcA17 LYS 64 HD2 -0.07 -0.04 -0.12 -0.04 1.69 1.42 2kjcA17 LYS 64 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.59 2kjcA17 LYS 64 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2kjcA17 LYS 64 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 2kjcA17 SER 65 H 0.01 0.29 -0.70 -0.55 8.46 7.52 2kjcA17 SER 65 HA 0.05 0.03 0.37 -0.75 4.49 4.18 2kjcA17 SER 65 HB2 -0.01 -0.00 0.16 -0.04 3.95 4.06 2kjcA17 SER 65 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.86 2kjcA17 VAL 66 H 0.00 0.24 -0.11 -0.55 8.24 7.82 2kjcA17 VAL 66 HA -0.15 0.13 0.57 -0.75 4.13 3.92 2kjcA17 VAL 66 HB -0.09 -0.01 0.10 -0.04 2.12 2.08 2kjcA17 VAL 66 HG13 -0.07 0.02 -0.05 -0.04 0.97 0.84 2kjcA17 VAL 66 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.88 2kjcA17 HIS 67 H 0.31 0.45 -1.02 -0.55 8.41 7.61 2kjcA17 HIS 67 HA -0.00 0.12 0.33 -0.75 4.63 4.32 2kjcA17 HIS 67 HB2 -0.01 0.14 -0.13 -0.04 3.26 3.23 2kjcA17 HIS 67 HB3 0.00 -0.06 0.17 -0.04 3.20 3.27 2kjcA17 HIS 67 HD2 -0.00 -0.06 -0.01 -0.04 6.97 6.85 2kjcA17 HIS 67 HE1 -0.01 -0.01 0.08 -0.04 7.75 7.77 2kjcA17 LEU 68 H 0.06 0.25 -0.32 -0.55 8.37 7.81 2kjcA17 LEU 68 HA 0.03 0.06 0.41 -0.75 4.35 4.10 2kjcA17 LEU 68 HB2 0.01 0.01 0.04 -0.04 1.64 1.65 2kjcA17 LEU 68 HB3 0.01 0.02 -0.06 -0.04 1.64 1.57 2kjcA17 LEU 68 HG 0.01 -0.08 0.10 -0.04 1.64 1.64 2kjcA17 LEU 68 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 2kjcA17 LEU 68 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 2kjcA17 VAL 69 H 0.04 0.11 -0.40 -0.55 8.24 7.44 2kjcA17 VAL 69 HA 0.03 0.10 0.71 -0.75 4.13 4.21 2kjcA17 VAL 69 HB -0.01 -0.04 -0.19 -0.04 2.12 1.84 2kjcA17 VAL 69 HG13 0.04 0.05 -0.09 -0.04 0.97 0.94 2kjcA17 VAL 69 HG23 -0.01 0.00 -0.30 -0.04 0.95 0.60 2kjcA17 LYS 70 H 0.05 0.40 0.08 -0.55 8.42 8.40 2kjcA17 LYS 70 HA 0.01 0.13 0.82 -0.75 4.32 4.52 2kjcA17 LYS 70 HB2 0.01 0.02 -0.14 -0.04 1.87 1.72 2kjcA17 LYS 70 HB3 0.02 0.06 -0.06 -0.04 1.79 1.77 2kjcA17 LYS 70 HG2 -0.00 0.05 -0.12 -0.04 1.46 1.35 2kjcA17 LYS 70 HG3 -0.02 0.00 0.06 -0.04 1.46 1.46 2kjcA17 LYS 70 HD2 -0.00 -0.01 -0.10 -0.04 1.69 1.54 2kjcA17 LYS 70 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 2kjcA17 LYS 70 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 2kjcA17 LYS 70 HE3 0.01 0.11 0.04 -0.04 2.99 3.10 2kjcA17 ALA 71 H 0.03 0.18 0.12 -0.55 8.40 8.18 2kjcA17 ALA 71 HA 0.07 0.15 0.89 -0.75 4.34 4.70 2kjcA17 ALA 71 HB3 0.08 0.01 -0.00 -0.04 1.41 1.46 2kjcA17 LYS 72 H -0.14 0.37 0.12 -0.55 8.42 8.21 2kjcA17 LYS 72 HA -0.05 0.12 0.80 -0.75 4.32 4.43 2kjcA17 LYS 72 HB2 -0.05 0.01 -0.09 -0.04 1.87 1.71 2kjcA17 LYS 72 HB3 -0.08 -0.05 -0.04 -0.04 1.79 1.58 2kjcA17 LYS 72 HG2 -0.03 0.02 -0.04 -0.04 1.46 1.37 2kjcA17 LYS 72 HG3 -0.04 -0.02 -0.09 -0.04 1.46 1.28 2kjcA17 LYS 72 HD2 -0.06 -0.05 -0.47 -0.04 1.69 1.07 2kjcA17 LYS 72 HD3 -0.05 -0.10 0.03 -0.04 1.68 1.53 2kjcA17 LYS 72 HE2 -0.03 -0.05 -0.08 -0.04 2.99 2.79 2kjcA17 LYS 72 HE3 -0.03 0.07 -0.00 -0.04 2.99 2.98 2kjcA17 ARG 73 H -0.06 0.18 0.11 -0.55 8.46 8.13 2kjcA17 ARG 73 HA -0.10 0.09 0.58 -0.75 4.34 4.16 2kjcA17 ARG 73 HB2 -0.04 -0.01 0.10 -0.04 1.90 1.91 2kjcA17 ARG 73 HB3 -0.05 0.03 -0.09 -0.04 1.80 1.65 2kjcA17 ARG 73 HG2 -0.06 0.01 -0.15 -0.04 1.67 1.44 2kjcA17 ARG 73 HG3 -0.04 0.03 0.01 -0.04 1.67 1.63 2kjcA17 ARG 73 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.14 2kjcA17 ARG 73 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.10 2kjcA17 GLN 74 H -0.08 0.41 0.14 -0.55 8.47 8.39 2kjcA17 GLN 74 HA -0.04 0.14 0.85 -0.75 4.36 4.55 2kjcA17 GLN 74 HB2 -0.07 0.02 0.21 -0.04 2.15 2.26 2kjcA17 GLN 74 HB3 -0.04 -0.02 0.04 -0.04 2.02 1.95 2kjcA17 GLN 74 HG2 -0.07 0.01 -0.62 -0.04 2.40 1.68 2kjcA17 GLN 74 HG3 -0.06 -0.03 -0.10 -0.04 2.39 2.16 2kjcA17 GLN 74 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.89 2kjcA17 GLN 74 HE22 -0.03 -0.03 -0.04 -0.04 7.69 7.55 2kjcA17 GLY 75 H -0.03 0.22 0.03 -0.55 8.43 8.10 2kjcA17 GLY 75 HA2 -0.02 0.06 0.38 -0.51 4.01 3.92 2kjcA17 GLY 75 HA3 -0.02 0.00 0.43 -0.51 4.01 3.91 2kjcA17 GLN 76 H -0.03 0.07 0.53 -0.55 8.47 8.50 2kjcA17 GLN 76 HA -0.03 0.16 0.64 -0.75 4.36 4.38 2kjcA17 GLN 76 HB2 -0.02 -0.04 0.02 -0.04 2.15 2.07 2kjcA17 GLN 76 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 2kjcA17 GLN 76 HG2 -0.01 0.06 0.04 -0.04 2.40 2.44 2kjcA17 GLN 76 HG3 -0.02 -0.04 -0.55 -0.04 2.39 1.75 2kjcA17 GLN 76 HE21 -0.01 0.03 -0.03 -0.04 6.97 6.92 2kjcA17 GLN 76 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 2kjcA17 SER 77 H -0.04 0.18 0.37 -0.55 8.46 8.42 2kjcA17 SER 77 HA -0.05 0.07 0.72 -0.75 4.49 4.48 2kjcA17 SER 77 HB2 -0.05 -0.00 0.14 -0.04 3.95 3.99 2kjcA17 SER 77 HB3 -0.07 0.06 0.20 -0.04 3.93 4.08 2kjcA17 MET 78 H -0.07 0.13 0.17 -0.55 8.47 8.15 2kjcA17 MET 78 HA -0.23 0.18 0.70 -0.75 4.52 4.41 2kjcA17 MET 78 HB2 -0.02 -0.09 0.24 -0.04 2.15 2.24 2kjcA17 MET 78 HB3 -0.18 0.07 0.05 -0.04 2.03 1.92 2kjcA17 MET 78 HG2 -0.04 0.04 -0.03 -0.04 2.63 2.56 2kjcA17 MET 78 HG3 0.02 -0.00 0.02 -0.04 2.56 2.55 2kjcA17 MET 78 HE3 0.02 -0.00 -0.05 -0.04 2.10 2.03 2kjcA17 ILE 79 H -0.28 0.37 0.17 -0.55 8.25 7.96 2kjcA17 ILE 79 HA -0.26 -0.04 0.62 -0.75 4.18 3.75 2kjcA17 ILE 79 HB -0.17 0.12 0.08 -0.04 1.89 1.88 2kjcA17 ILE 79 HG12 -0.09 0.04 -0.04 -0.04 1.49 1.35 2kjcA17 ILE 79 HG13 -0.13 -0.10 -0.06 -0.04 1.21 0.87 2kjcA17 ILE 79 HG23 -0.07 -0.01 -0.10 -0.04 0.93 0.71 2kjcA17 ILE 79 HD13 -0.13 0.00 -0.20 -0.04 0.88 0.51 2kjcA17 TYR 80 H -0.02 0.25 0.22 -0.55 8.29 8.18 2kjcA17 TYR 80 HA -0.02 0.14 0.91 -0.75 4.56 4.84 2kjcA17 TYR 80 HB2 -0.02 0.01 0.05 -0.04 3.06 3.06 2kjcA17 TYR 80 HB3 -0.01 0.07 0.05 -0.04 2.98 3.04 2kjcA17 TYR 80 HD2 -0.02 -0.03 -0.04 -0.04 7.15 7.02 2kjcA17 TYR 80 HE2 -0.02 -0.09 -0.01 -0.04 6.85 6.69 2kjcA17 SER 81 H 0.11 0.48 0.29 -0.55 8.46 8.80 2kjcA17 SER 81 HA 0.05 0.13 0.66 -0.75 4.49 4.57 2kjcA17 SER 81 HB2 0.02 0.02 -0.03 -0.04 3.95 3.91 2kjcA17 SER 81 HB3 0.02 0.01 -0.07 -0.04 3.93 3.84 2kjcA17 LEU 82 H 0.02 0.13 0.12 -0.55 8.37 8.09 2kjcA17 LEU 82 HA 0.03 0.10 0.49 -0.75 4.35 4.21 2kjcA17 LEU 82 HB2 0.01 0.02 0.01 -0.04 1.64 1.64 2kjcA17 LEU 82 HB3 0.02 -0.06 0.16 -0.04 1.64 1.71 2kjcA17 LEU 82 HG 0.02 -0.00 0.08 -0.04 1.64 1.70 2kjcA17 LEU 82 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2kjcA17 LEU 82 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 2kjcA17 ASP 83 H 0.03 0.20 0.21 -0.55 8.40 8.29 2kjcA17 ASP 83 HA 0.02 0.09 0.42 -0.75 4.63 4.41 2kjcA17 ASP 83 HB2 0.04 0.14 -0.18 -0.04 2.71 2.67 2kjcA17 ASP 83 HB3 0.04 -0.10 0.02 -0.04 2.70 2.62 2kjcA17 ASP 84 H 0.02 0.11 0.02 -0.55 8.40 8.00 2kjcA17 ASP 84 HA -0.02 0.23 0.45 -0.75 4.63 4.53 2kjcA17 ASP 84 HB2 0.08 -0.09 -0.05 -0.04 2.71 2.62 2kjcA17 ASP 84 HB3 -0.06 -0.11 0.19 -0.04 2.70 2.67 2kjcA17 ILE 85 H -0.23 0.22 0.15 -0.55 8.25 7.84 2kjcA17 ILE 85 HA -0.08 0.19 0.60 -0.75 4.18 4.14 2kjcA17 ILE 85 HB -0.13 0.07 0.10 -0.04 1.89 1.88 2kjcA17 ILE 85 HG12 -0.08 -0.03 -0.12 -0.04 1.49 1.22 2kjcA17 ILE 85 HG13 -0.05 0.04 0.08 -0.04 1.21 1.24 2kjcA17 ILE 85 HG23 -0.48 -0.00 0.00 -0.04 0.93 0.41 2kjcA17 ILE 85 HD13 -0.05 0.02 -0.01 -0.04 0.88 0.79 2kjcA17 HIS 86 H -0.52 0.11 -0.04 -0.55 8.41 7.42 2kjcA17 HIS 86 HA 0.02 0.10 0.36 -0.75 4.63 4.36 2kjcA17 HIS 86 HB2 0.02 0.05 -0.05 -0.04 3.26 3.24 2kjcA17 HIS 86 HB3 0.02 0.05 0.09 -0.04 3.20 3.31 2kjcA17 HIS 86 HD2 0.02 0.04 0.00 -0.04 6.97 6.98 2kjcA17 HIS 86 HE1 0.01 0.05 0.02 -0.04 7.75 7.79 2kjcA17 VAL 87 H 0.03 0.09 -0.91 -0.55 8.24 6.90 2kjcA17 VAL 87 HA 0.06 0.11 0.45 -0.75 4.13 3.99 2kjcA17 VAL 87 HB 0.02 0.09 0.09 -0.04 2.12 2.28 2kjcA17 VAL 87 HG13 0.03 0.02 -0.02 -0.04 0.97 0.96 2kjcA17 VAL 87 HG23 0.04 -0.06 0.02 -0.04 0.95 0.91 2kjcA17 ALA 88 H 0.02 0.28 -0.04 -0.55 8.40 8.11 2kjcA17 ALA 88 HA 0.02 0.08 0.43 -0.75 4.34 4.13 2kjcA17 ALA 88 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 2kjcA17 THR 89 H 0.05 0.13 -0.71 -0.55 8.28 7.20 2kjcA17 THR 89 HA 0.06 0.11 0.52 -0.75 4.39 4.32 2kjcA17 THR 89 HB 0.07 0.01 -0.01 -0.04 4.32 4.35 2kjcA17 THR 89 HG23 0.06 0.05 -0.04 -0.04 1.22 1.25 2kjcA17 MET 90 H 0.07 0.39 0.05 -0.55 8.47 8.43 2kjcA17 MET 90 HA 0.06 0.03 0.31 -0.75 4.52 4.16 2kjcA17 MET 90 HB2 0.06 0.01 0.01 -0.04 2.15 2.18 2kjcA17 MET 90 HB3 0.06 0.01 0.13 -0.04 2.03 2.19 2kjcA17 MET 90 HG2 0.05 0.08 0.18 -0.04 2.63 2.90 2kjcA17 MET 90 HG3 0.05 0.04 -0.11 -0.04 2.56 2.50 2kjcA17 MET 90 HE3 0.04 0.01 0.01 -0.04 2.10 2.12 2kjcA17 LEU 91 H 0.04 0.31 -0.32 -0.55 8.37 7.85 2kjcA17 LEU 91 HA 0.03 0.04 0.36 -0.75 4.35 4.02 2kjcA17 LEU 91 HB2 0.03 0.14 0.11 -0.04 1.64 1.88 2kjcA17 LEU 91 HB3 0.02 -0.03 0.05 -0.04 1.64 1.64 2kjcA17 LEU 91 HG 0.02 0.00 -0.06 -0.04 1.64 1.56 2kjcA17 LEU 91 HD13 0.00 -0.00 -0.16 -0.04 0.93 0.73 2kjcA17 LEU 91 HD23 0.03 0.00 0.02 -0.04 0.89 0.89 2kjcA17 LYS 92 H 0.03 0.29 -0.16 -0.55 8.42 8.03 2kjcA17 LYS 92 HA -0.06 0.01 0.39 -0.75 4.32 3.91 2kjcA17 LYS 92 HB2 0.04 0.12 0.21 -0.04 1.87 2.20 2kjcA17 LYS 92 HB3 0.09 -0.02 0.19 -0.04 1.79 2.01 2kjcA17 LYS 92 HG2 0.05 -0.02 -0.15 -0.04 1.46 1.29 2kjcA17 LYS 92 HG3 0.02 -0.02 0.03 -0.04 1.46 1.45 2kjcA17 LYS 92 HD2 0.17 -0.01 -0.03 -0.04 1.69 1.78 2kjcA17 LYS 92 HD3 0.20 -0.02 -0.03 -0.04 1.68 1.80 2kjcA17 LYS 92 HE2 0.05 -0.01 0.03 -0.04 2.99 3.03 2kjcA17 LYS 92 HE3 0.06 0.09 0.05 -0.04 2.99 3.15 2kjcA17 GLN 93 H 0.09 0.52 -0.04 -0.55 8.47 8.49 2kjcA17 GLN 93 HA 0.28 0.00 0.31 -0.75 4.36 4.20 2kjcA17 GLN 93 HB2 0.11 -0.04 0.07 -0.04 2.15 2.25 2kjcA17 GLN 93 HB3 0.08 0.10 -0.02 -0.04 2.02 2.15 2kjcA17 GLN 93 HG2 0.14 -0.02 0.10 -0.04 2.40 2.58 2kjcA17 GLN 93 HG3 0.09 -0.04 -0.02 -0.04 2.39 2.37 2kjcA17 GLN 93 HE21 0.18 -0.02 0.06 -0.04 6.97 7.15 2kjcA17 GLN 93 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.65 2kjcA17 ALA 94 H 0.04 0.32 -1.07 -0.55 8.40 7.14 2kjcA17 ALA 94 HA 0.06 -0.02 0.45 -0.75 4.34 4.07 2kjcA17 ALA 94 HB3 0.02 0.02 0.18 -0.04 1.41 1.60 2kjcA17 ILE 95 H -0.04 0.39 0.13 -0.55 8.25 8.18 2kjcA17 ILE 95 HA 0.01 -0.02 0.41 -0.75 4.18 3.83 2kjcA17 ILE 95 HB -0.06 -0.03 0.08 -0.04 1.89 1.84 2kjcA17 ILE 95 HG12 -0.16 0.13 0.20 -0.04 1.49 1.62 2kjcA17 ILE 95 HG13 -0.43 0.07 -0.10 -0.04 1.21 0.71 2kjcA17 ILE 95 HG23 -0.02 -0.01 0.07 -0.04 0.93 0.92 2kjcA17 ILE 95 HD13 -0.14 -0.03 -0.01 -0.04 0.88 0.66 2kjcA17 HIS 96 H 0.01 0.20 -0.75 -0.55 8.41 7.33 2kjcA17 HIS 96 HA 0.03 0.17 0.40 -0.75 4.63 4.47 2kjcA17 HIS 96 HB2 0.06 0.02 0.03 -0.04 3.26 3.33 2kjcA17 HIS 96 HB3 0.03 0.01 -0.07 -0.04 3.20 3.12 2kjcA17 HIS 96 HD2 -0.00 0.10 -0.10 -0.04 6.97 6.92 2kjcA17 HIS 96 HE1 0.01 -0.06 -0.09 -0.04 7.75 7.56 2kjcA17 HIS 97 H 0.23 0.39 -0.18 -0.55 8.41 8.31 2kjcA17 HIS 97 HA 0.13 -0.02 0.29 -0.75 4.63 4.28 2kjcA17 HIS 97 HB2 0.06 0.05 0.18 -0.04 3.26 3.51 2kjcA17 HIS 97 HB3 0.05 -0.02 0.20 -0.04 3.20 3.38 2kjcA17 HIS 97 HD2 0.01 -0.03 -0.13 -0.04 6.97 6.78 2kjcA17 HIS 97 HE1 -0.00 -0.05 -0.01 -0.04 7.75 7.65 2kjcA17 ALA 98 H 0.18 0.22 -0.15 -0.55 8.40 8.10 2kjcA17 ALA 98 HA 0.02 -0.03 0.33 -0.75 4.34 3.90 2kjcA17 ALA 98 HB3 0.06 -0.03 0.09 -0.04 1.41 1.49 2kjcA17 ASN 99 H 0.05 0.26 -0.12 -0.55 8.53 8.18 2kjcA17 ASN 99 HA 0.04 -0.08 0.43 -0.75 4.76 4.40 2kjcA17 ASN 99 HB2 0.05 0.23 0.19 -0.04 2.88 3.31 2kjcA17 ASN 99 HB3 0.04 -0.04 0.01 -0.04 2.79 2.76 2kjcA17 ASN 99 HD21 0.01 0.09 0.06 -0.04 7.03 7.15 2kjcA17 ASN 99 HD22 0.01 -0.08 0.03 -0.04 7.74 7.65 2kjcA17 HIS 100 H 0.09 0.22 0.41 -0.55 8.41 8.59 2kjcA17 HIS 100 HA -0.02 0.22 0.54 -0.75 4.63 4.62 2kjcA17 HIS 100 HB2 -0.09 0.18 0.20 -0.04 3.26 3.52 2kjcA17 HIS 100 HB3 -0.04 -0.11 0.11 -0.04 3.20 3.11 2kjcA17 HIS 100 HD2 -0.03 -0.06 -0.06 -0.04 6.97 6.78 2kjcA17 HIS 100 HE1 -0.03 -0.06 0.03 -0.04 7.75 7.64 2kjcA17 PRO 101 HA -0.07 0.09 0.58 -0.51 4.44 4.54 2kjcA17 PRO 101 HB2 0.00 -0.01 0.15 -0.04 2.28 2.38 2kjcA17 PRO 101 HB3 0.03 -0.01 0.09 -0.04 2.02 2.08 2kjcA17 PRO 101 HG2 0.02 0.02 0.12 -0.04 2.03 2.14 2kjcA17 PRO 101 HG3 0.03 -0.00 0.10 -0.04 2.03 2.11 2kjcA17 PRO 101 HD2 0.04 0.03 -0.10 -0.04 3.68 3.61 2kjcA17 PRO 101 HD3 0.08 0.06 0.23 -0.04 3.65 3.98 2kjcA17 LYS 102 H -0.11 0.50 0.11 -0.55 8.42 8.36 2kjcA17 LYS 102 HA -0.02 -0.02 0.41 -0.75 4.32 3.93 2kjcA17 LYS 102 HB2 0.02 0.14 -0.31 -0.04 1.87 1.68 2kjcA17 LYS 102 HB3 0.05 0.10 -0.22 -0.04 1.79 1.67 2kjcA17 LYS 102 HG2 0.04 0.08 -0.07 -0.04 1.46 1.47 2kjcA17 LYS 102 HG3 0.02 -0.06 0.11 -0.04 1.46 1.48 2kjcA17 LYS 102 HD2 0.03 -0.00 -0.03 -0.04 1.69 1.65 2kjcA17 LYS 102 HD3 0.08 0.02 -0.08 -0.04 1.68 1.65 2kjcA17 LYS 102 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 2kjcA17 LYS 102 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.92 2kjcA17 GLU 103 H -0.01 0.19 0.03 -0.55 8.60 8.27 2kjcA17 GLU 103 HA -0.08 0.19 0.38 -0.75 4.29 4.03 2kjcA17 GLU 103 HB2 -0.05 -0.01 0.06 -0.04 2.09 2.05 2kjcA17 GLU 103 HB3 -0.07 0.16 -0.15 -0.04 1.99 1.89 2kjcA17 GLU 103 HG2 -0.03 -0.07 -0.14 -0.04 2.34 2.06 2kjcA17 GLU 103 HG3 -0.02 -0.00 0.01 -0.04 2.34 2.29