============================================================================= 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 -15.126 19.470 12.272 -99.200 -91.000 TYR 18 0.840 -0.293 30.560 7.543 -99.200 -91.000 HIS 36 0.900 5.451 19.574 -8.163 -99.200 -91.000 HIS 39 0.900 7.878 26.219 -6.967 -99.200 -91.000 HIS 50 0.900 7.881 13.142 12.216 -99.200 -91.000 HIS 59 0.900 -6.770 5.980 9.053 -99.200 -91.000 TYR 72 0.840 2.310 12.410 -1.580 -99.200 -91.000 HIS 78 0.900 -16.786 10.864 -1.469 -99.200 -91.000 HIS 88 0.900 -20.163 28.999 -3.132 -99.200 -91.000 HIS 89 0.900 -20.564 30.774 4.641 -99.200 -91.000 HIS 92 0.900 -21.503 33.338 -1.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjcA19 ASN 9 H -0.00 0.24 0.09 -0.55 8.53 8.31 2kjcA19 ASN 9 HA 0.00 0.02 0.23 -0.75 4.76 4.26 2kjcA19 ASN 9 HB2 0.00 -0.03 0.06 -0.04 2.88 2.87 2kjcA19 ASN 9 HB3 0.00 0.04 -0.02 -0.04 2.79 2.77 2kjcA19 ASN 9 HD21 -0.00 -0.05 0.06 -0.04 7.03 7.00 2kjcA19 ASN 9 HD22 0.00 0.05 0.03 -0.04 7.74 7.78 2kjcA19 THR 10 H -0.00 0.22 0.15 -0.55 8.28 8.10 2kjcA19 THR 10 HA 0.00 0.18 0.66 -0.75 4.39 4.49 2kjcA19 THR 10 HB 0.00 0.04 0.09 -0.04 4.32 4.42 2kjcA19 THR 10 HG23 -0.00 0.00 0.04 -0.04 1.22 1.22 2kjcA19 ASP 11 H -0.00 0.12 0.07 -0.55 8.40 8.03 2kjcA19 ASP 11 HA -0.01 0.16 0.45 -0.75 4.63 4.48 2kjcA19 ASP 11 HB2 -0.01 0.07 0.07 -0.04 2.71 2.80 2kjcA19 ASP 11 HB3 -0.01 0.04 0.10 -0.04 2.70 2.79 2kjcA19 THR 12 H -0.00 0.02 -0.58 -0.55 8.28 7.17 2kjcA19 THR 12 HA -0.01 0.13 0.51 -0.75 4.39 4.27 2kjcA19 THR 12 HB 0.00 0.08 0.05 -0.04 4.32 4.42 2kjcA19 THR 12 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.12 2kjcA19 LEU 13 H 0.01 0.30 -0.10 -0.55 8.37 8.03 2kjcA19 LEU 13 HA 0.02 0.04 0.28 -0.75 4.35 3.94 2kjcA19 LEU 13 HB2 0.01 0.11 0.19 -0.04 1.64 1.91 2kjcA19 LEU 13 HB3 0.01 0.07 0.02 -0.04 1.64 1.70 2kjcA19 LEU 13 HG 0.01 0.01 0.02 -0.04 1.64 1.64 2kjcA19 LEU 13 HD13 0.02 0.00 -0.03 -0.04 0.93 0.89 2kjcA19 LEU 13 HD23 0.02 0.00 0.03 -0.04 0.89 0.90 2kjcA19 GLU 14 H 0.00 0.13 -0.80 -0.55 8.60 7.39 2kjcA19 GLU 14 HA 0.01 0.07 0.41 -0.75 4.29 4.03 2kjcA19 GLU 14 HB2 -0.01 0.09 0.07 -0.04 2.09 2.20 2kjcA19 GLU 14 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.91 2kjcA19 GLU 14 HG2 0.00 -0.02 -0.00 -0.04 2.34 2.29 2kjcA19 GLU 14 HG3 0.00 0.07 0.02 -0.04 2.34 2.39 2kjcA19 ARG 15 H -0.01 0.34 -0.03 -0.55 8.46 8.21 2kjcA19 ARG 15 HA -0.03 0.04 0.49 -0.75 4.34 4.09 2kjcA19 ARG 15 HB2 -0.03 0.02 0.28 -0.04 1.90 2.13 2kjcA19 ARG 15 HB3 -0.05 -0.01 0.03 -0.04 1.80 1.73 2kjcA19 ARG 15 HG2 -0.05 -0.02 0.07 -0.04 1.67 1.63 2kjcA19 ARG 15 HG3 -0.03 0.18 0.19 -0.04 1.67 1.96 2kjcA19 ARG 15 HD2 -0.05 0.00 0.02 -0.04 3.22 3.15 2kjcA19 ARG 15 HD3 -0.04 -0.02 0.01 -0.04 3.22 3.13 2kjcA19 VAL 16 H -0.01 0.54 0.01 -0.55 8.24 8.23 2kjcA19 VAL 16 HA -0.09 -0.00 0.31 -0.75 4.13 3.58 2kjcA19 VAL 16 HB 0.10 -0.01 0.07 -0.04 2.12 2.23 2kjcA19 VAL 16 HG13 -0.00 0.00 -0.01 -0.04 0.97 0.92 2kjcA19 VAL 16 HG23 0.06 0.03 -0.16 -0.04 0.95 0.85 2kjcA19 THR 17 H 0.04 0.15 -1.46 -0.55 8.28 6.46 2kjcA19 THR 17 HA 0.27 0.06 0.69 -0.75 4.39 4.66 2kjcA19 THR 17 HB 0.05 0.18 0.13 -0.04 4.32 4.64 2kjcA19 THR 17 HG23 0.06 -0.04 0.02 -0.04 1.22 1.22 2kjcA19 GLU 18 H 0.01 0.51 0.25 -0.55 8.60 8.83 2kjcA19 GLU 18 HA 0.03 0.05 0.52 -0.75 4.29 4.13 2kjcA19 GLU 18 HB2 -0.03 0.05 0.16 -0.04 2.09 2.23 2kjcA19 GLU 18 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.95 2kjcA19 GLU 18 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 2kjcA19 GLU 18 HG3 -0.00 0.17 0.12 -0.04 2.34 2.59 2kjcA19 ILE 19 H -0.10 0.38 -0.19 -0.55 8.25 7.79 2kjcA19 ILE 19 HA -0.11 0.09 0.37 -0.75 4.18 3.77 2kjcA19 ILE 19 HB -0.20 0.00 0.01 -0.04 1.89 1.66 2kjcA19 ILE 19 HG12 -0.25 -0.03 -0.04 -0.04 1.49 1.12 2kjcA19 ILE 19 HG13 -0.26 0.00 -0.12 -0.04 1.21 0.79 2kjcA19 ILE 19 HG23 -0.79 0.00 -0.10 -0.04 0.93 -0.00 2kjcA19 ILE 19 HD13 -0.09 0.00 0.02 -0.04 0.88 0.78 2kjcA19 PHE 20 H -0.16 0.21 -0.40 -0.55 8.34 7.44 2kjcA19 PHE 20 HA 0.00 0.07 0.43 -0.75 4.62 4.37 2kjcA19 PHE 20 HB2 -0.00 0.10 0.17 -0.04 3.15 3.38 2kjcA19 PHE 20 HB3 -0.00 -0.02 0.02 -0.04 3.06 3.02 2kjcA19 PHE 20 HD2 -0.00 0.03 0.13 -0.04 7.28 7.40 2kjcA19 PHE 20 HE2 -0.00 -0.00 0.04 -0.04 7.38 7.38 2kjcA19 PHE 20 HZ -0.00 -0.05 0.02 -0.04 7.32 7.25 2kjcA19 LYS 21 H 0.18 0.34 -0.03 -0.55 8.42 8.36 2kjcA19 LYS 21 HA 0.07 -0.03 0.29 -0.75 4.32 3.90 2kjcA19 LYS 21 HB2 0.04 0.09 0.02 -0.04 1.87 1.98 2kjcA19 LYS 21 HB3 0.04 -0.04 0.07 -0.04 1.79 1.81 2kjcA19 LYS 21 HG2 0.05 -0.05 0.06 -0.04 1.46 1.48 2kjcA19 LYS 21 HG3 0.11 0.09 0.16 -0.04 1.46 1.78 2kjcA19 LYS 21 HD2 0.05 -0.00 0.01 -0.04 1.69 1.70 2kjcA19 LYS 21 HD3 0.04 0.00 -0.01 -0.04 1.68 1.67 2kjcA19 LYS 21 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2kjcA19 LYS 21 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 2kjcA19 ALA 22 H 0.03 0.08 -1.57 -0.55 8.40 6.39 2kjcA19 ALA 22 HA 0.00 -0.04 0.29 -0.75 4.34 3.84 2kjcA19 ALA 22 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 2kjcA19 LEU 23 H 0.04 0.50 -0.16 -0.55 8.37 8.21 2kjcA19 LEU 23 HA 0.02 -0.00 0.44 -0.75 4.35 4.05 2kjcA19 LEU 23 HB2 0.06 0.02 0.18 -0.04 1.64 1.86 2kjcA19 LEU 23 HB3 0.04 0.03 0.01 -0.04 1.64 1.69 2kjcA19 LEU 23 HG 0.04 -0.06 0.00 -0.04 1.64 1.58 2kjcA19 LEU 23 HD13 0.03 0.05 0.01 -0.04 0.93 0.98 2kjcA19 LEU 23 HD23 0.06 -0.00 0.02 -0.04 0.89 0.93 2kjcA19 GLY 24 H 0.04 0.09 0.02 -0.55 8.43 8.03 2kjcA19 GLY 24 HA2 0.03 -0.02 0.30 -0.51 4.01 3.81 2kjcA19 GLY 24 HA3 0.01 0.09 0.60 -0.51 4.01 4.20 2kjcA19 ASP 25 H -0.02 0.17 0.21 -0.55 8.40 8.20 2kjcA19 ASP 25 HA -0.01 0.09 0.40 -0.75 4.63 4.35 2kjcA19 ASP 25 HB2 -0.31 -0.17 0.18 -0.04 2.71 2.36 2kjcA19 ASP 25 HB3 -0.10 0.09 0.17 -0.04 2.70 2.82 2kjcA19 TYR 26 H -0.24 0.14 0.19 -0.55 8.29 7.82 2kjcA19 TYR 26 HA 0.02 0.22 0.59 -0.75 4.56 4.63 2kjcA19 TYR 26 HB2 0.01 0.05 0.05 -0.04 3.06 3.13 2kjcA19 TYR 26 HB3 0.01 0.07 0.08 -0.04 2.98 3.10 2kjcA19 TYR 26 HD2 0.01 0.03 -0.17 -0.04 7.15 6.98 2kjcA19 TYR 26 HE2 0.01 0.04 -0.00 -0.04 6.85 6.85 2kjcA19 ASN 27 H -0.81 0.04 -0.02 -0.55 8.53 7.20 2kjcA19 ASN 27 HA -0.00 0.18 0.47 -0.75 4.76 4.65 2kjcA19 ASN 27 HB2 -0.12 0.08 0.02 -0.04 2.88 2.81 2kjcA19 ASN 27 HB3 -0.53 0.02 0.09 -0.04 2.79 2.33 2kjcA19 ASN 27 HD21 -0.10 0.02 -0.06 -0.04 7.03 6.86 2kjcA19 ASN 27 HD22 -0.09 0.03 -0.12 -0.04 7.74 7.53 2kjcA19 ARG 28 H -0.12 0.09 -0.24 -0.55 8.46 7.64 2kjcA19 ARG 28 HA -0.02 0.09 0.41 -0.75 4.34 4.06 2kjcA19 ARG 28 HB2 -0.03 0.13 0.03 -0.04 1.90 1.98 2kjcA19 ARG 28 HB3 -0.02 0.07 -0.04 -0.04 1.80 1.78 2kjcA19 ARG 28 HG2 -0.04 -0.00 -0.00 -0.04 1.67 1.59 2kjcA19 ARG 28 HG3 -0.08 -0.14 0.01 -0.04 1.67 1.43 2kjcA19 ARG 28 HD2 -0.04 0.13 0.07 -0.04 3.22 3.34 2kjcA19 ARG 28 HD3 -0.03 0.05 0.02 -0.04 3.22 3.22 2kjcA19 ILE 29 H 0.00 0.24 -0.30 -0.55 8.25 7.64 2kjcA19 ILE 29 HA 0.03 0.07 0.32 -0.75 4.18 3.84 2kjcA19 ILE 29 HB 0.04 0.06 0.04 -0.04 1.89 1.98 2kjcA19 ILE 29 HG12 0.05 0.00 -0.14 -0.04 1.49 1.36 2kjcA19 ILE 29 HG13 0.04 -0.04 0.07 -0.04 1.21 1.24 2kjcA19 ILE 29 HG23 0.07 -0.02 -0.06 -0.04 0.93 0.87 2kjcA19 ILE 29 HD13 0.05 0.01 -0.02 -0.04 0.88 0.88 2kjcA19 ARG 30 H 0.04 0.16 -0.95 -0.55 8.46 7.16 2kjcA19 ARG 30 HA 0.06 0.06 0.45 -0.75 4.34 4.15 2kjcA19 ARG 30 HB2 0.10 0.12 0.14 -0.04 1.90 2.22 2kjcA19 ARG 30 HB3 0.05 0.18 0.09 -0.04 1.80 2.09 2kjcA19 ARG 30 HG2 0.06 -0.07 0.03 -0.04 1.67 1.65 2kjcA19 ARG 30 HG3 0.07 -0.01 0.07 -0.04 1.67 1.75 2kjcA19 ARG 30 HD2 0.06 0.02 -0.02 -0.04 3.22 3.24 2kjcA19 ARG 30 HD3 0.06 -0.00 0.01 -0.04 3.22 3.24 2kjcA19 ILE 31 H 0.03 0.45 -0.24 -0.55 8.25 7.94 2kjcA19 ILE 31 HA 0.06 0.03 0.42 -0.75 4.18 3.94 2kjcA19 ILE 31 HB 0.04 0.17 0.09 -0.04 1.89 2.14 2kjcA19 ILE 31 HG12 0.04 -0.05 0.02 -0.04 1.49 1.46 2kjcA19 ILE 31 HG13 0.02 0.18 0.17 -0.04 1.21 1.54 2kjcA19 ILE 31 HG23 0.07 -0.02 -0.03 -0.04 0.93 0.91 2kjcA19 ILE 31 HD13 0.01 -0.03 0.00 -0.04 0.88 0.83 2kjcA19 MET 32 H 0.04 0.25 -0.48 -0.55 8.47 7.74 2kjcA19 MET 32 HA 0.05 0.03 0.35 -0.75 4.52 4.20 2kjcA19 MET 32 HB2 0.04 0.22 0.06 -0.04 2.15 2.43 2kjcA19 MET 32 HB3 0.04 -0.04 -0.00 -0.04 2.03 1.99 2kjcA19 MET 32 HG2 0.03 0.05 -0.01 -0.04 2.63 2.67 2kjcA19 MET 32 HG3 0.03 0.00 -0.04 -0.04 2.56 2.51 2kjcA19 MET 32 HE3 0.01 0.01 -0.13 -0.04 2.10 1.94 2kjcA19 GLU 33 H 0.05 0.27 -0.41 -0.55 8.60 7.96 2kjcA19 GLU 33 HA 0.03 0.03 0.35 -0.75 4.29 3.95 2kjcA19 GLU 33 HB2 0.04 0.02 0.15 -0.04 2.09 2.27 2kjcA19 GLU 33 HB3 0.05 0.05 0.19 -0.04 1.99 2.24 2kjcA19 GLU 33 HG2 0.03 -0.00 -0.17 -0.04 2.34 2.16 2kjcA19 GLU 33 HG3 0.03 -0.02 0.01 -0.04 2.34 2.33 2kjcA19 LEU 34 H 0.05 0.33 -0.06 -0.55 8.37 8.14 2kjcA19 LEU 34 HA 0.05 0.02 0.34 -0.75 4.35 4.00 2kjcA19 LEU 34 HB2 0.08 0.03 0.13 -0.04 1.64 1.84 2kjcA19 LEU 34 HB3 0.09 0.03 0.06 -0.04 1.64 1.78 2kjcA19 LEU 34 HG 0.15 -0.01 -0.03 -0.04 1.64 1.71 2kjcA19 LEU 34 HD13 0.10 0.00 -0.13 -0.04 0.93 0.86 2kjcA19 LEU 34 HD23 0.08 -0.00 0.01 -0.04 0.89 0.94 2kjcA19 LEU 35 H 0.06 0.37 -0.28 -0.55 8.37 7.97 2kjcA19 LEU 35 HA 0.00 0.15 0.26 -0.75 4.35 4.01 2kjcA19 LEU 35 HB2 0.08 0.16 0.09 -0.04 1.64 1.92 2kjcA19 LEU 35 HB3 0.05 0.05 -0.01 -0.04 1.64 1.69 2kjcA19 LEU 35 HG 0.12 -0.04 -0.12 -0.04 1.64 1.57 2kjcA19 LEU 35 HD13 -0.02 0.02 -0.24 -0.04 0.93 0.65 2kjcA19 LEU 35 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 2kjcA19 SER 36 H 0.03 0.63 -0.31 -0.55 8.46 8.26 2kjcA19 SER 36 HA 0.01 -0.16 0.27 -0.75 4.49 3.85 2kjcA19 SER 36 HB2 0.02 0.09 0.17 -0.04 3.95 4.19 2kjcA19 SER 36 HB3 0.02 0.10 0.10 -0.04 3.93 4.11 2kjcA19 VAL 37 H 0.01 0.45 -0.40 -0.55 8.24 7.76 2kjcA19 VAL 37 HA -0.01 -0.07 0.44 -0.75 4.13 3.73 2kjcA19 VAL 37 HB -0.00 0.09 0.22 -0.04 2.12 2.39 2kjcA19 VAL 37 HG13 -0.01 -0.05 -0.06 -0.04 0.97 0.82 2kjcA19 VAL 37 HG23 0.01 0.00 0.06 -0.04 0.95 0.99 2kjcA19 SER 38 H -0.03 0.35 0.10 -0.55 8.46 8.33 2kjcA19 SER 38 HA -0.06 0.04 0.71 -0.75 4.49 4.44 2kjcA19 SER 38 HB2 -0.06 0.03 -0.06 -0.04 3.95 3.82 2kjcA19 SER 38 HB3 -0.08 -0.04 -0.00 -0.04 3.93 3.77 2kjcA19 GLU 39 H -0.09 0.04 0.15 -0.55 8.60 8.15 2kjcA19 GLU 39 HA -0.15 0.07 0.42 -0.75 4.29 3.88 2kjcA19 GLU 39 HB2 -0.15 -0.06 0.05 -0.04 2.09 1.89 2kjcA19 GLU 39 HB3 -0.22 0.06 0.17 -0.04 1.99 1.95 2kjcA19 GLU 39 HG2 -0.10 0.02 0.11 -0.04 2.34 2.34 2kjcA19 GLU 39 HG3 -0.08 -0.02 0.15 -0.04 2.34 2.34 2kjcA19 ALA 40 H -0.40 0.27 0.24 -0.55 8.40 7.96 2kjcA19 ALA 40 HA -0.24 0.04 0.62 -0.75 4.34 4.00 2kjcA19 ALA 40 HB3 -0.04 0.05 -0.11 -0.04 1.41 1.26 2kjcA19 SER 41 H -0.04 0.11 0.15 -0.55 8.46 8.13 2kjcA19 SER 41 HA 0.02 0.27 0.76 -0.75 4.49 4.79 2kjcA19 SER 41 HB2 0.06 -0.03 0.14 -0.04 3.95 4.09 2kjcA19 SER 41 HB3 -0.02 0.11 0.04 -0.04 3.93 4.01 2kjcA19 VAL 42 H 0.18 0.23 0.17 -0.55 8.24 8.27 2kjcA19 VAL 42 HA 0.14 0.11 0.34 -0.75 4.13 3.97 2kjcA19 VAL 42 HB 0.08 -0.05 0.12 -0.04 2.12 2.23 2kjcA19 VAL 42 HG13 0.05 0.01 -0.05 -0.04 0.97 0.94 2kjcA19 VAL 42 HG23 0.09 0.04 0.10 -0.04 0.95 1.13 2kjcA19 GLY 43 H 0.08 0.08 -0.17 -0.55 8.43 7.87 2kjcA19 GLY 43 HA2 0.05 0.08 0.41 -0.51 4.01 4.05 2kjcA19 GLY 43 HA3 0.06 0.07 0.25 -0.51 4.01 3.87 2kjcA19 HIS 44 H 0.15 0.05 -0.21 -0.55 8.41 7.86 2kjcA19 HIS 44 HA 0.03 0.11 0.45 -0.75 4.63 4.46 2kjcA19 HIS 44 HB2 -0.00 -0.04 0.11 -0.04 3.26 3.29 2kjcA19 HIS 44 HB3 0.00 -0.01 0.12 -0.04 3.20 3.27 2kjcA19 HIS 44 HD2 -0.03 -0.03 0.03 -0.04 6.97 6.90 2kjcA19 HIS 44 HE1 -0.01 0.04 -0.05 -0.04 7.75 7.68 2kjcA19 ILE 45 H 0.16 0.45 -0.20 -0.55 8.25 8.11 2kjcA19 ILE 45 HA 0.14 0.13 0.41 -0.75 4.18 4.10 2kjcA19 ILE 45 HB 0.10 -0.04 0.02 -0.04 1.89 1.92 2kjcA19 ILE 45 HG12 0.15 0.11 0.06 -0.04 1.49 1.77 2kjcA19 ILE 45 HG13 0.09 0.04 -0.04 -0.04 1.21 1.26 2kjcA19 ILE 45 HG23 0.19 0.03 -0.10 -0.04 0.93 1.00 2kjcA19 ILE 45 HD13 0.11 -0.03 -0.08 -0.04 0.88 0.84 2kjcA19 SER 46 H 0.06 0.32 -0.47 -0.55 8.46 7.82 2kjcA19 SER 46 HA 0.02 -0.10 0.37 -0.75 4.49 4.03 2kjcA19 SER 46 HB2 0.03 0.04 0.15 -0.04 3.95 4.13 2kjcA19 SER 46 HB3 0.02 0.16 0.09 -0.04 3.93 4.16 2kjcA19 HIS 47 H 0.03 0.33 -0.40 -0.55 8.41 7.83 2kjcA19 HIS 47 HA -0.05 0.02 0.27 -0.75 4.63 4.12 2kjcA19 HIS 47 HB2 -0.16 -0.04 0.11 -0.04 3.26 3.13 2kjcA19 HIS 47 HB3 -0.20 0.13 0.02 -0.04 3.20 3.11 2kjcA19 HIS 47 HD2 -0.05 -0.03 0.04 -0.04 6.97 6.88 2kjcA19 HIS 47 HE1 -0.02 -0.01 0.00 -0.04 7.75 7.68 2kjcA19 GLN 48 H 0.01 0.44 -0.96 -0.55 8.47 7.42 2kjcA19 GLN 48 HA -0.03 0.08 0.55 -0.75 4.36 4.21 2kjcA19 GLN 48 HB2 0.06 0.01 0.13 -0.04 2.15 2.30 2kjcA19 GLN 48 HB3 0.02 -0.13 0.15 -0.04 2.02 2.03 2kjcA19 GLN 48 HG2 0.04 -0.06 -0.07 -0.04 2.40 2.27 2kjcA19 GLN 48 HG3 0.02 -0.00 -0.15 -0.04 2.39 2.22 2kjcA19 GLN 48 HE21 0.09 -0.01 0.02 -0.04 6.97 7.02 2kjcA19 GLN 48 HE22 0.09 -0.02 -0.00 -0.04 7.69 7.72 2kjcA19 LEU 49 H -0.02 0.07 0.15 -0.55 8.37 8.03 2kjcA19 LEU 49 HA -0.03 0.21 0.80 -0.75 4.35 4.58 2kjcA19 LEU 49 HB2 -0.01 -0.15 0.04 -0.04 1.64 1.48 2kjcA19 LEU 49 HB3 -0.01 -0.00 0.04 -0.04 1.64 1.63 2kjcA19 LEU 49 HG 0.00 -0.01 -0.05 -0.04 1.64 1.54 2kjcA19 LEU 49 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 2kjcA19 LEU 49 HD23 -0.00 0.05 -0.21 -0.04 0.89 0.69 2kjcA19 ASN 50 H -0.03 0.36 0.28 -0.55 8.53 8.60 2kjcA19 ASN 50 HA -0.02 -0.02 0.28 -0.75 4.76 4.24 2kjcA19 ASN 50 HB2 -0.08 0.05 -0.29 -0.04 2.88 2.52 2kjcA19 ASN 50 HB3 -0.04 0.16 0.15 -0.04 2.79 3.02 2kjcA19 ASN 50 HD21 -0.02 0.01 -0.10 -0.04 7.03 6.88 2kjcA19 ASN 50 HD22 -0.00 -0.05 -0.02 -0.04 7.74 7.62 2kjcA19 LEU 51 H -0.01 -0.06 -0.21 -0.55 8.37 7.55 2kjcA19 LEU 51 HA -0.01 0.23 0.65 -0.75 4.35 4.47 2kjcA19 LEU 51 HB2 -0.00 -0.01 0.01 -0.04 1.64 1.60 2kjcA19 LEU 51 HB3 -0.00 -0.15 0.17 -0.04 1.64 1.62 2kjcA19 LEU 51 HG -0.01 0.01 -0.35 -0.04 1.64 1.25 2kjcA19 LEU 51 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2kjcA19 LEU 51 HD23 -0.01 0.04 -0.07 -0.04 0.89 0.80 2kjcA19 SER 52 H -0.00 0.14 0.14 -0.55 8.46 8.18 2kjcA19 SER 52 HA 0.00 0.18 0.57 -0.75 4.49 4.48 2kjcA19 SER 52 HB2 -0.00 0.15 0.15 -0.04 3.95 4.20 2kjcA19 SER 52 HB3 0.00 -0.09 0.16 -0.04 3.93 3.96 2kjcA19 GLN 53 H 0.01 0.27 0.21 -0.55 8.47 8.41 2kjcA19 GLN 53 HA 0.02 0.12 0.41 -0.75 4.36 4.16 2kjcA19 GLN 53 HB2 0.02 0.02 0.05 -0.04 2.15 2.20 2kjcA19 GLN 53 HB3 0.03 0.00 0.08 -0.04 2.02 2.08 2kjcA19 GLN 53 HG2 0.02 0.06 0.02 -0.04 2.40 2.47 2kjcA19 GLN 53 HG3 0.01 0.01 0.14 -0.04 2.39 2.51 2kjcA19 GLN 53 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 2kjcA19 GLN 53 HE22 0.02 0.06 0.02 -0.04 7.69 7.75 2kjcA19 SER 54 H 0.01 0.05 -0.34 -0.55 8.46 7.64 2kjcA19 SER 54 HA 0.02 0.15 0.55 -0.75 4.49 4.45 2kjcA19 SER 54 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 2kjcA19 SER 54 HB3 -0.00 0.02 -0.02 -0.04 3.93 3.88 2kjcA19 ASN 55 H 0.01 0.15 -0.29 -0.55 8.53 7.85 2kjcA19 ASN 55 HA 0.02 0.14 0.49 -0.75 4.76 4.65 2kjcA19 ASN 55 HB2 0.00 -0.03 0.09 -0.04 2.88 2.90 2kjcA19 ASN 55 HB3 0.01 0.09 0.11 -0.04 2.79 2.96 2kjcA19 ASN 55 HD21 -0.00 -0.01 -0.12 -0.04 7.03 6.86 2kjcA19 ASN 55 HD22 -0.00 0.03 -0.08 -0.04 7.74 7.65 2kjcA19 VAL 56 H 0.02 0.29 -0.12 -0.55 8.24 7.88 2kjcA19 VAL 56 HA 0.01 0.10 0.40 -0.75 4.13 3.89 2kjcA19 VAL 56 HB 0.02 0.04 -0.01 -0.04 2.12 2.13 2kjcA19 VAL 56 HG13 0.01 0.04 -0.04 -0.04 0.97 0.95 2kjcA19 VAL 56 HG23 0.03 0.00 -0.01 -0.04 0.95 0.93 2kjcA19 SER 57 H 0.02 0.25 -0.35 -0.55 8.46 7.84 2kjcA19 SER 57 HA -0.03 0.06 0.38 -0.75 4.49 4.15 2kjcA19 SER 57 HB2 0.01 0.01 -0.00 -0.04 3.95 3.93 2kjcA19 SER 57 HB3 0.02 0.05 0.14 -0.04 3.93 4.09 2kjcA19 HIS 58 H 0.11 0.37 -0.09 -0.55 8.41 8.25 2kjcA19 HIS 58 HA -0.02 0.01 0.31 -0.75 4.63 4.18 2kjcA19 HIS 58 HB2 -0.01 0.07 0.16 -0.04 3.26 3.45 2kjcA19 HIS 58 HB3 -0.02 0.08 0.04 -0.04 3.20 3.27 2kjcA19 HIS 58 HD2 -0.01 0.01 -0.09 -0.04 6.97 6.84 2kjcA19 HIS 58 HE1 -0.01 0.01 0.01 -0.04 7.75 7.71 2kjcA19 GLN 59 H 0.03 0.21 -0.84 -0.55 8.47 7.32 2kjcA19 GLN 59 HA -0.06 0.02 0.47 -0.75 4.36 4.03 2kjcA19 GLN 59 HB2 0.01 0.07 0.11 -0.04 2.15 2.30 2kjcA19 GLN 59 HB3 -0.02 0.16 0.15 -0.04 2.02 2.27 2kjcA19 GLN 59 HG2 -0.04 -0.03 -0.12 -0.04 2.40 2.17 2kjcA19 GLN 59 HG3 -0.02 -0.01 0.04 -0.04 2.39 2.36 2kjcA19 GLN 59 HE21 -0.02 0.03 -0.08 -0.04 6.97 6.86 2kjcA19 GLN 59 HE22 -0.02 -0.06 -0.02 -0.04 7.69 7.55 2kjcA19 LEU 60 H -0.06 0.54 0.11 -0.55 8.37 8.41 2kjcA19 LEU 60 HA -0.10 -0.01 0.32 -0.75 4.35 3.80 2kjcA19 LEU 60 HB2 -0.15 0.02 0.16 -0.04 1.64 1.64 2kjcA19 LEU 60 HB3 -0.15 0.04 0.04 -0.04 1.64 1.53 2kjcA19 LEU 60 HG -0.23 -0.01 -0.02 -0.04 1.64 1.34 2kjcA19 LEU 60 HD13 -0.35 -0.00 -0.02 -0.04 0.93 0.52 2kjcA19 LEU 60 HD23 -0.53 -0.01 -0.06 -0.04 0.89 0.25 2kjcA19 LYS 61 H -0.13 0.32 -0.77 -0.55 8.42 7.29 2kjcA19 LYS 61 HA -0.09 0.04 0.42 -0.75 4.32 3.93 2kjcA19 LYS 61 HB2 -0.27 0.27 0.10 -0.04 1.87 1.93 2kjcA19 LYS 61 HB3 -0.12 -0.05 -0.01 -0.04 1.79 1.57 2kjcA19 LYS 61 HG2 -0.08 -0.03 -0.08 -0.04 1.46 1.24 2kjcA19 LYS 61 HG3 -0.10 0.09 -0.13 -0.04 1.46 1.29 2kjcA19 LYS 61 HD2 -0.09 0.02 -0.01 -0.04 1.69 1.57 2kjcA19 LYS 61 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 2kjcA19 LYS 61 HE2 0.01 -0.05 -0.20 -0.04 2.99 2.70 2kjcA19 LYS 61 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.91 2kjcA19 LEU 62 H -0.16 0.44 0.04 -0.55 8.37 8.15 2kjcA19 LEU 62 HA -0.08 0.01 0.45 -0.75 4.35 3.97 2kjcA19 LEU 62 HB2 -0.07 0.06 0.15 -0.04 1.64 1.75 2kjcA19 LEU 62 HB3 -0.06 -0.04 0.09 -0.04 1.64 1.59 2kjcA19 LEU 62 HG -0.21 0.25 0.32 -0.04 1.64 1.96 2kjcA19 LEU 62 HD13 -0.03 -0.03 0.03 -0.04 0.93 0.86 2kjcA19 LEU 62 HD23 -0.18 -0.03 0.02 -0.04 0.89 0.65 2kjcA19 LEU 63 H -0.06 0.43 -0.21 -0.55 8.37 7.98 2kjcA19 LEU 63 HA -0.02 0.07 0.41 -0.75 4.35 4.05 2kjcA19 LEU 63 HB2 -0.04 0.11 -0.08 -0.04 1.64 1.59 2kjcA19 LEU 63 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.54 2kjcA19 LEU 63 HG -0.05 0.14 -0.05 -0.04 1.64 1.64 2kjcA19 LEU 63 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2kjcA19 LEU 63 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.76 2kjcA19 LYS 64 H -0.04 0.31 -0.59 -0.55 8.42 7.53 2kjcA19 LYS 64 HA 0.01 0.05 0.33 -0.75 4.32 3.96 2kjcA19 LYS 64 HB2 -0.05 0.05 0.06 -0.04 1.87 1.89 2kjcA19 LYS 64 HB3 -0.02 0.19 0.08 -0.04 1.79 2.00 2kjcA19 LYS 64 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.38 2kjcA19 LYS 64 HG3 -0.04 0.06 0.07 -0.04 1.46 1.50 2kjcA19 LYS 64 HD2 -0.05 -0.04 -0.01 -0.04 1.69 1.55 2kjcA19 LYS 64 HD3 -0.05 -0.02 -0.08 -0.04 1.68 1.49 2kjcA19 LYS 64 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.92 2kjcA19 LYS 64 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 2kjcA19 SER 65 H 0.00 0.38 -0.51 -0.55 8.46 7.79 2kjcA19 SER 65 HA 0.05 0.04 0.44 -0.75 4.49 4.28 2kjcA19 SER 65 HB2 -0.02 0.15 0.22 -0.04 3.95 4.25 2kjcA19 SER 65 HB3 -0.03 -0.06 0.03 -0.04 3.93 3.83 2kjcA19 VAL 66 H -0.01 0.26 -0.05 -0.55 8.24 7.89 2kjcA19 VAL 66 HA -0.11 0.06 0.38 -0.75 4.13 3.71 2kjcA19 VAL 66 HB -0.04 -0.02 0.12 -0.04 2.12 2.13 2kjcA19 VAL 66 HG13 -0.04 0.02 -0.03 -0.04 0.97 0.88 2kjcA19 VAL 66 HG23 -0.01 -0.03 0.05 -0.04 0.95 0.92 2kjcA19 HIS 67 H 0.23 0.20 -1.55 -0.55 8.41 6.75 2kjcA19 HIS 67 HA -0.02 0.20 0.32 -0.75 4.63 4.38 2kjcA19 HIS 67 HB2 -0.02 0.09 -0.24 -0.04 3.26 3.06 2kjcA19 HIS 67 HB3 -0.01 -0.09 0.19 -0.04 3.20 3.24 2kjcA19 HIS 67 HD2 -0.01 -0.09 0.01 -0.04 6.97 6.83 2kjcA19 HIS 67 HE1 -0.02 -0.07 0.10 -0.04 7.75 7.72 2kjcA19 LEU 68 H 0.05 0.12 -0.72 -0.55 8.37 7.28 2kjcA19 LEU 68 HA 0.02 0.01 0.35 -0.75 4.35 3.98 2kjcA19 LEU 68 HB2 -0.00 0.01 0.03 -0.04 1.64 1.63 2kjcA19 LEU 68 HB3 0.01 0.07 0.00 -0.04 1.64 1.68 2kjcA19 LEU 68 HG 0.01 -0.02 -0.10 -0.04 1.64 1.49 2kjcA19 LEU 68 HD13 0.00 -0.02 0.07 -0.04 0.93 0.94 2kjcA19 LEU 68 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 2kjcA19 VAL 69 H 0.03 0.12 -0.60 -0.55 8.24 7.23 2kjcA19 VAL 69 HA 0.02 0.20 0.61 -0.75 4.13 4.21 2kjcA19 VAL 69 HB 0.02 0.06 0.14 -0.04 2.12 2.30 2kjcA19 VAL 69 HG13 0.02 -0.01 -0.30 -0.04 0.97 0.63 2kjcA19 VAL 69 HG23 -0.03 -0.01 -0.35 -0.04 0.95 0.52 2kjcA19 LYS 70 H 0.02 0.38 0.27 -0.55 8.42 8.54 2kjcA19 LYS 70 HA -0.05 0.14 0.74 -0.75 4.32 4.40 2kjcA19 LYS 70 HB2 0.00 0.01 -0.01 -0.04 1.87 1.84 2kjcA19 LYS 70 HB3 -0.03 -0.05 0.15 -0.04 1.79 1.82 2kjcA19 LYS 70 HG2 -0.08 0.22 -0.16 -0.04 1.46 1.40 2kjcA19 LYS 70 HG3 -0.02 -0.00 -0.40 -0.04 1.46 1.00 2kjcA19 LYS 70 HD2 -0.06 -0.02 0.01 -0.04 1.69 1.58 2kjcA19 LYS 70 HD3 -0.04 -0.02 -0.05 -0.04 1.68 1.54 2kjcA19 LYS 70 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.84 2kjcA19 LYS 70 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.93 2kjcA19 ALA 71 H -0.02 0.26 0.22 -0.55 8.40 8.32 2kjcA19 ALA 71 HA 0.09 0.11 0.70 -0.75 4.34 4.48 2kjcA19 ALA 71 HB3 -0.01 0.02 -0.09 -0.04 1.41 1.29 2kjcA19 LYS 72 H 0.07 0.50 0.22 -0.55 8.42 8.65 2kjcA19 LYS 72 HA 0.01 0.10 0.71 -0.75 4.32 4.38 2kjcA19 LYS 72 HB2 0.02 0.04 -0.07 -0.04 1.87 1.82 2kjcA19 LYS 72 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 2kjcA19 LYS 72 HG2 0.00 0.10 0.05 -0.04 1.46 1.57 2kjcA19 LYS 72 HG3 0.01 -0.09 -0.60 -0.04 1.46 0.74 2kjcA19 LYS 72 HD2 0.00 -0.01 -0.10 -0.04 1.69 1.54 2kjcA19 LYS 72 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2kjcA19 LYS 72 HE2 -0.00 -0.01 -0.11 -0.04 2.99 2.82 2kjcA19 LYS 72 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2kjcA19 ARG 73 H 0.01 0.16 0.17 -0.55 8.46 8.24 2kjcA19 ARG 73 HA 0.02 0.10 0.75 -0.75 4.34 4.45 2kjcA19 ARG 73 HB2 0.01 0.03 0.02 -0.04 1.90 1.92 2kjcA19 ARG 73 HB3 0.01 0.01 0.06 -0.04 1.80 1.84 2kjcA19 ARG 73 HG2 0.01 -0.10 -0.13 -0.04 1.67 1.41 2kjcA19 ARG 73 HG3 0.01 0.03 -0.08 -0.04 1.67 1.59 2kjcA19 ARG 73 HD2 0.01 0.04 -0.04 -0.04 3.22 3.19 2kjcA19 ARG 73 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 2kjcA19 GLN 74 H 0.01 0.28 0.02 -0.55 8.47 8.23 2kjcA19 GLN 74 HA 0.00 0.08 0.68 -0.75 4.36 4.37 2kjcA19 GLN 74 HB2 0.00 0.01 -0.19 -0.04 2.15 1.93 2kjcA19 GLN 74 HB3 0.00 0.08 0.21 -0.04 2.02 2.27 2kjcA19 GLN 74 HG2 -0.00 0.03 -0.01 -0.04 2.40 2.38 2kjcA19 GLN 74 HG3 -0.00 0.01 0.05 -0.04 2.39 2.41 2kjcA19 GLN 74 HE21 -0.01 0.04 -0.04 -0.04 6.97 6.91 2kjcA19 GLN 74 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.58 2kjcA19 GLY 75 H 0.00 0.11 -0.01 -0.55 8.43 7.99 2kjcA19 GLY 75 HA2 0.00 -0.04 0.38 -0.51 4.01 3.84 2kjcA19 GLY 75 HA3 0.00 0.07 0.33 -0.51 4.01 3.91 2kjcA19 GLN 76 H 0.01 0.08 -0.00 -0.55 8.47 8.01 2kjcA19 GLN 76 HA 0.01 -0.01 0.39 -0.75 4.36 4.00 2kjcA19 GLN 76 HB2 0.01 -0.03 -0.22 -0.04 2.15 1.87 2kjcA19 GLN 76 HB3 0.01 0.10 0.44 -0.04 2.02 2.53 2kjcA19 GLN 76 HG2 0.01 0.01 0.02 -0.04 2.40 2.39 2kjcA19 GLN 76 HG3 0.01 -0.04 -0.02 -0.04 2.39 2.30 2kjcA19 GLN 76 HE21 0.01 -0.02 0.06 -0.04 6.97 6.98 2kjcA19 GLN 76 HE22 0.01 0.00 0.03 -0.04 7.69 7.69 2kjcA19 SER 77 H 0.01 0.67 -0.28 -0.55 8.46 8.32 2kjcA19 SER 77 HA 0.03 0.12 0.84 -0.75 4.49 4.72 2kjcA19 SER 77 HB2 0.03 -0.09 -0.00 -0.04 3.95 3.85 2kjcA19 SER 77 HB3 0.02 -0.00 -0.02 -0.04 3.93 3.89 2kjcA19 MET 78 H 0.05 0.14 0.09 -0.55 8.47 8.21 2kjcA19 MET 78 HA 0.04 0.09 1.00 -0.75 4.52 4.90 2kjcA19 MET 78 HB2 0.07 0.16 0.07 -0.04 2.15 2.41 2kjcA19 MET 78 HB3 0.04 -0.10 0.00 -0.04 2.03 1.92 2kjcA19 MET 78 HG2 0.04 -0.03 0.07 -0.04 2.63 2.66 2kjcA19 MET 78 HG3 0.08 -0.05 0.23 -0.04 2.56 2.78 2kjcA19 MET 78 HE3 0.02 -0.01 0.02 -0.04 2.10 2.08 2kjcA19 ILE 79 H 0.03 0.16 0.02 -0.55 8.25 7.91 2kjcA19 ILE 79 HA -0.04 0.03 0.53 -0.75 4.18 3.94 2kjcA19 ILE 79 HB -0.03 0.03 -0.00 -0.04 1.89 1.84 2kjcA19 ILE 79 HG12 -0.06 0.05 -0.05 -0.04 1.49 1.39 2kjcA19 ILE 79 HG13 -0.08 -0.06 -0.08 -0.04 1.21 0.94 2kjcA19 ILE 79 HG23 -0.17 -0.00 -0.04 -0.04 0.93 0.67 2kjcA19 ILE 79 HD13 -0.00 -0.02 -0.19 -0.04 0.88 0.63 2kjcA19 TYR 80 H -0.53 0.20 0.23 -0.55 8.29 7.63 2kjcA19 TYR 80 HA -0.01 0.09 0.63 -0.75 4.56 4.51 2kjcA19 TYR 80 HB2 -0.01 0.21 0.26 -0.04 3.06 3.48 2kjcA19 TYR 80 HB3 -0.01 -0.01 0.07 -0.04 2.98 2.98 2kjcA19 TYR 80 HD2 -0.00 0.11 -0.14 -0.04 7.15 7.07 2kjcA19 TYR 80 HE2 0.01 -0.13 0.04 -0.04 6.85 6.73 2kjcA19 SER 81 H 0.15 0.37 0.17 -0.55 8.46 8.60 2kjcA19 SER 81 HA 0.01 0.11 0.48 -0.75 4.49 4.33 2kjcA19 SER 81 HB2 -0.00 0.04 -0.17 -0.04 3.95 3.78 2kjcA19 SER 81 HB3 -0.02 -0.05 0.10 -0.04 3.93 3.91 2kjcA19 LEU 82 H 0.01 0.14 0.00 -0.55 8.37 7.97 2kjcA19 LEU 82 HA 0.04 0.13 0.36 -0.75 4.35 4.13 2kjcA19 LEU 82 HB2 -0.00 0.05 0.07 -0.04 1.64 1.71 2kjcA19 LEU 82 HB3 0.01 -0.12 0.04 -0.04 1.64 1.52 2kjcA19 LEU 82 HG 0.02 0.05 -0.05 -0.04 1.64 1.62 2kjcA19 LEU 82 HD13 0.01 0.02 -0.12 -0.04 0.93 0.80 2kjcA19 LEU 82 HD23 0.00 0.00 -0.05 -0.04 0.89 0.81 2kjcA19 ASP 83 H -0.00 0.05 -0.17 -0.55 8.40 7.72 2kjcA19 ASP 83 HA 0.00 0.19 0.46 -0.75 4.63 4.52 2kjcA19 ASP 83 HB2 0.02 0.29 -0.16 -0.04 2.71 2.82 2kjcA19 ASP 83 HB3 0.02 -0.28 0.06 -0.04 2.70 2.46 2kjcA19 ASP 84 H -0.00 0.03 0.09 -0.55 8.40 7.96 2kjcA19 ASP 84 HA -0.05 0.27 0.78 -0.75 4.63 4.87 2kjcA19 ASP 84 HB2 -0.16 -0.35 0.29 -0.04 2.71 2.45 2kjcA19 ASP 84 HB3 -0.13 0.10 0.10 -0.04 2.70 2.72 2kjcA19 ILE 85 H -0.27 -0.16 0.24 -0.55 8.25 7.50 2kjcA19 ILE 85 HA -0.10 0.13 0.40 -0.75 4.18 3.86 2kjcA19 ILE 85 HB -0.13 0.30 0.15 -0.04 1.89 2.17 2kjcA19 ILE 85 HG12 -0.07 -0.04 0.11 -0.04 1.49 1.45 2kjcA19 ILE 85 HG13 -0.08 0.07 0.02 -0.04 1.21 1.18 2kjcA19 ILE 85 HG23 -0.43 -0.02 -0.22 -0.04 0.93 0.22 2kjcA19 ILE 85 HD13 -0.09 -0.00 -0.21 -0.04 0.88 0.54 2kjcA19 HIS 86 H -0.75 -0.01 0.22 -0.55 8.41 7.33 2kjcA19 HIS 86 HA 0.01 0.15 0.44 -0.75 4.63 4.47 2kjcA19 HIS 86 HB2 0.00 -0.06 0.17 -0.04 3.26 3.33 2kjcA19 HIS 86 HB3 0.01 0.11 0.06 -0.04 3.20 3.33 2kjcA19 HIS 86 HD2 0.01 0.06 0.02 -0.04 6.97 7.02 2kjcA19 HIS 86 HE1 0.00 0.07 0.04 -0.04 7.75 7.82 2kjcA19 VAL 87 H 0.11 0.06 0.01 -0.55 8.24 7.88 2kjcA19 VAL 87 HA 0.05 0.08 0.33 -0.75 4.13 3.85 2kjcA19 VAL 87 HB 0.03 0.12 -0.02 -0.04 2.12 2.21 2kjcA19 VAL 87 HG13 0.05 0.03 0.06 -0.04 0.97 1.07 2kjcA19 VAL 87 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 2kjcA19 ALA 88 H 0.01 -0.00 -0.73 -0.55 8.40 7.13 2kjcA19 ALA 88 HA 0.02 0.06 0.34 -0.75 4.34 4.00 2kjcA19 ALA 88 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 2kjcA19 THR 89 H 0.03 0.40 0.00 -0.55 8.28 8.16 2kjcA19 THR 89 HA 0.02 0.02 0.42 -0.75 4.39 4.11 2kjcA19 THR 89 HB 0.04 -0.04 0.06 -0.04 4.32 4.34 2kjcA19 THR 89 HG23 0.02 0.02 0.10 -0.04 1.22 1.33 2kjcA19 MET 90 H 0.05 0.30 -0.30 -0.55 8.47 7.97 2kjcA19 MET 90 HA 0.06 -0.02 0.30 -0.75 4.52 4.11 2kjcA19 MET 90 HB2 0.05 -0.09 0.10 -0.04 2.15 2.16 2kjcA19 MET 90 HB3 0.04 0.18 0.11 -0.04 2.03 2.32 2kjcA19 MET 90 HG2 0.06 0.00 -0.12 -0.04 2.63 2.53 2kjcA19 MET 90 HG3 0.05 -0.04 0.01 -0.04 2.56 2.54 2kjcA19 MET 90 HE3 0.01 -0.02 -0.01 -0.04 2.10 2.04 2kjcA19 LEU 91 H 0.04 0.42 -0.27 -0.55 8.37 8.01 2kjcA19 LEU 91 HA 0.04 -0.00 0.38 -0.75 4.35 4.02 2kjcA19 LEU 91 HB2 0.03 -0.00 0.11 -0.04 1.64 1.73 2kjcA19 LEU 91 HB3 0.03 0.13 0.12 -0.04 1.64 1.87 2kjcA19 LEU 91 HG 0.03 -0.03 -0.10 -0.04 1.64 1.50 2kjcA19 LEU 91 HD13 0.04 -0.01 0.01 -0.04 0.93 0.93 2kjcA19 LEU 91 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 2kjcA19 LYS 92 H 0.03 0.31 -0.15 -0.55 8.42 8.06 2kjcA19 LYS 92 HA 0.03 0.03 0.46 -0.75 4.32 4.09 2kjcA19 LYS 92 HB2 0.01 0.02 0.16 -0.04 1.87 2.02 2kjcA19 LYS 92 HB3 0.02 -0.02 0.18 -0.04 1.79 1.93 2kjcA19 LYS 92 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.43 2kjcA19 LYS 92 HG3 -0.02 -0.01 -0.00 -0.04 1.46 1.38 2kjcA19 LYS 92 HD2 -0.03 0.01 -0.34 -0.04 1.69 1.28 2kjcA19 LYS 92 HD3 0.00 -0.05 -0.15 -0.04 1.68 1.44 2kjcA19 LYS 92 HE2 -0.17 0.02 -0.09 -0.04 2.99 2.72 2kjcA19 LYS 92 HE3 -0.06 0.00 -0.05 -0.04 2.99 2.85 2kjcA19 GLN 93 H 0.06 0.66 0.08 -0.55 8.47 8.72 2kjcA19 GLN 93 HA 0.16 -0.01 0.31 -0.75 4.36 4.06 2kjcA19 GLN 93 HB2 0.08 -0.04 0.04 -0.04 2.15 2.20 2kjcA19 GLN 93 HB3 0.08 0.09 -0.00 -0.04 2.02 2.16 2kjcA19 GLN 93 HG2 0.12 0.01 -0.07 -0.04 2.40 2.42 2kjcA19 GLN 93 HG3 0.18 -0.02 0.10 -0.04 2.39 2.61 2kjcA19 GLN 93 HE21 0.12 0.01 0.00 -0.04 6.97 7.06 2kjcA19 GLN 93 HE22 0.08 -0.02 -0.01 -0.04 7.69 7.69 2kjcA19 ALA 94 H 0.08 0.28 -1.10 -0.55 8.40 7.11 2kjcA19 ALA 94 HA 0.08 0.02 0.55 -0.75 4.34 4.24 2kjcA19 ALA 94 HB3 0.06 0.06 0.13 -0.04 1.41 1.62 2kjcA19 ILE 95 H 0.06 0.43 0.18 -0.55 8.25 8.37 2kjcA19 ILE 95 HA 0.05 -0.02 0.37 -0.75 4.18 3.83 2kjcA19 ILE 95 HB 0.04 0.10 0.15 -0.04 1.89 2.14 2kjcA19 ILE 95 HG12 0.03 -0.01 0.05 -0.04 1.49 1.52 2kjcA19 ILE 95 HG13 0.03 -0.03 0.05 -0.04 1.21 1.22 2kjcA19 ILE 95 HG23 0.02 -0.01 0.02 -0.04 0.93 0.92 2kjcA19 ILE 95 HD13 0.04 0.05 0.08 -0.04 0.88 1.01 2kjcA19 HIS 96 H 0.16 0.15 -1.23 -0.55 8.41 6.94 2kjcA19 HIS 96 HA -0.07 0.07 0.44 -0.75 4.63 4.32 2kjcA19 HIS 96 HB2 0.03 -0.02 -0.09 -0.04 3.26 3.14 2kjcA19 HIS 96 HB3 0.08 0.20 0.06 -0.04 3.20 3.49 2kjcA19 HIS 96 HD2 0.10 -0.04 -0.04 -0.04 6.97 6.94 2kjcA19 HIS 96 HE1 0.20 -0.00 0.01 -0.04 7.75 7.91 2kjcA19 HIS 97 H 0.17 0.40 -0.01 -0.55 8.41 8.43 2kjcA19 HIS 97 HA 0.06 0.05 0.35 -0.75 4.63 4.35 2kjcA19 HIS 97 HB2 0.03 0.04 0.19 -0.04 3.26 3.48 2kjcA19 HIS 97 HB3 0.02 -0.04 0.19 -0.04 3.20 3.33 2kjcA19 HIS 97 HD2 0.02 0.00 -0.34 -0.04 6.97 6.61 2kjcA19 HIS 97 HE1 -0.00 -0.04 -0.01 -0.04 7.75 7.65 2kjcA19 ALA 98 H 0.15 0.28 -0.05 -0.55 8.40 8.23 2kjcA19 ALA 98 HA 0.12 0.00 0.29 -0.75 4.34 4.00 2kjcA19 ALA 98 HB3 0.04 0.00 0.02 -0.04 1.41 1.43 2kjcA19 ASN 99 H -0.11 0.15 -1.02 -0.55 8.53 7.01 2kjcA19 ASN 99 HA -0.10 -0.04 0.49 -0.75 4.76 4.35 2kjcA19 ASN 99 HB2 -0.07 0.06 0.16 -0.04 2.88 2.99 2kjcA19 ASN 99 HB3 -0.24 0.15 0.27 -0.04 2.79 2.94 2kjcA19 ASN 99 HD21 -0.04 0.01 0.11 -0.04 7.03 7.08 2kjcA19 ASN 99 HD22 -0.03 -0.09 0.05 -0.04 7.74 7.64 2kjcA19 HIS 100 H -0.05 0.49 -0.30 -0.55 8.41 8.00 2kjcA19 HIS 100 HA -0.05 0.02 0.60 -0.75 4.63 4.45 2kjcA19 HIS 100 HB2 -0.20 0.14 0.04 -0.04 3.26 3.20 2kjcA19 HIS 100 HB3 -0.14 -0.10 0.16 -0.04 3.20 3.09 2kjcA19 HIS 100 HD2 -0.45 -0.10 0.04 -0.04 6.97 6.41 2kjcA19 HIS 100 HE1 0.03 -0.15 0.04 -0.04 7.75 7.63 2kjcA19 PRO 101 HA 0.02 0.03 0.35 -0.51 4.44 4.34 2kjcA19 PRO 101 HB2 0.02 -0.01 -0.02 -0.04 2.28 2.22 2kjcA19 PRO 101 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 2kjcA19 PRO 101 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 2kjcA19 PRO 101 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 2kjcA19 PRO 101 HD2 0.03 0.11 0.06 -0.04 3.68 3.85 2kjcA19 PRO 101 HD3 -0.01 0.11 0.02 -0.04 3.65 3.73 2kjcA19 LYS 102 H 0.01 0.12 0.01 -0.55 8.42 8.01 2kjcA19 LYS 102 HA 0.00 0.02 0.46 -0.75 4.32 4.05 2kjcA19 LYS 102 HB2 -0.00 0.34 -0.15 -0.04 1.87 2.02 2kjcA19 LYS 102 HB3 0.01 -0.05 0.12 -0.04 1.79 1.82 2kjcA19 LYS 102 HG2 -0.00 -0.07 -0.13 -0.04 1.46 1.21 2kjcA19 LYS 102 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 2kjcA19 LYS 102 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.61 2kjcA19 LYS 102 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 2kjcA19 LYS 102 HE2 -0.01 0.07 -0.00 -0.04 2.99 3.00 2kjcA19 LYS 102 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.88 2kjcA19 GLU 103 H 0.00 0.15 0.02 -0.55 8.60 8.22 2kjcA19 GLU 103 HA 0.00 0.04 0.21 -0.75 4.29 3.79 2kjcA19 GLU 103 HB2 0.00 -0.02 -0.10 -0.04 2.09 1.94 2kjcA19 GLU 103 HB3 0.00 0.18 -0.04 -0.04 1.99 2.08 2kjcA19 GLU 103 HG2 0.00 0.01 0.07 -0.04 2.34 2.39 2kjcA19 GLU 103 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33