============================================================================= 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 -14.455 20.248 11.166 -99.200 -91.000 TYR 18 0.840 -1.860 29.648 6.994 -99.200 -91.000 HIS 36 0.900 8.730 16.910 -7.686 -99.200 -91.000 HIS 39 0.900 10.636 26.019 -6.534 -99.200 -91.000 HIS 50 0.900 10.087 12.312 9.823 -99.200 -91.000 HIS 59 0.900 -8.582 5.780 9.878 -99.200 -91.000 TYR 72 0.840 3.489 10.391 -0.429 -99.200 -91.000 HIS 78 0.900 -16.568 12.120 -0.721 -99.200 -91.000 HIS 88 0.900 -19.712 29.399 -2.578 -99.200 -91.000 HIS 89 0.900 -20.470 31.531 5.396 -99.200 -91.000 HIS 92 0.900 -22.939 33.586 -0.393 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjcA15 ASN 9 H -0.00 0.18 0.07 -0.55 8.53 8.24 2kjcA15 ASN 9 HA -0.00 -0.09 0.16 -0.75 4.76 4.07 2kjcA15 ASN 9 HB2 -0.00 -0.01 0.12 -0.04 2.88 2.95 2kjcA15 ASN 9 HB3 -0.00 0.04 0.07 -0.04 2.79 2.85 2kjcA15 ASN 9 HD21 -0.00 0.02 0.01 -0.04 7.03 7.01 2kjcA15 ASN 9 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.71 2kjcA15 THR 10 H -0.00 0.23 0.14 -0.55 8.28 8.10 2kjcA15 THR 10 HA 0.00 0.21 0.66 -0.75 4.39 4.51 2kjcA15 THR 10 HB 0.00 0.08 0.11 -0.04 4.32 4.46 2kjcA15 THR 10 HG23 -0.00 0.02 0.01 -0.04 1.22 1.21 2kjcA15 ASP 11 H -0.00 0.01 -0.01 -0.55 8.40 7.86 2kjcA15 ASP 11 HA 0.00 0.23 0.63 -0.75 4.63 4.74 2kjcA15 ASP 11 HB2 -0.00 0.11 -0.01 -0.04 2.71 2.76 2kjcA15 ASP 11 HB3 -0.00 0.07 0.07 -0.04 2.70 2.80 2kjcA15 THR 12 H -0.01 0.10 0.02 -0.55 8.28 7.84 2kjcA15 THR 12 HA -0.02 0.11 0.33 -0.75 4.39 4.06 2kjcA15 THR 12 HB -0.02 0.05 0.10 -0.04 4.32 4.41 2kjcA15 THR 12 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 2kjcA15 LEU 13 H -0.00 -0.03 -0.98 -0.55 8.37 6.81 2kjcA15 LEU 13 HA 0.01 0.10 0.47 -0.75 4.35 4.17 2kjcA15 LEU 13 HB2 0.00 0.14 0.09 -0.04 1.64 1.83 2kjcA15 LEU 13 HB3 0.00 -0.01 0.03 -0.04 1.64 1.62 2kjcA15 LEU 13 HG 0.01 0.01 -0.28 -0.04 1.64 1.33 2kjcA15 LEU 13 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2kjcA15 LEU 13 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 2kjcA15 GLU 14 H 0.01 0.29 -0.14 -0.55 8.60 8.21 2kjcA15 GLU 14 HA 0.02 0.04 0.38 -0.75 4.29 3.97 2kjcA15 GLU 14 HB2 0.01 0.09 0.16 -0.04 2.09 2.31 2kjcA15 GLU 14 HB3 0.01 -0.03 0.12 -0.04 1.99 2.05 2kjcA15 GLU 14 HG2 0.01 0.01 0.15 -0.04 2.34 2.46 2kjcA15 GLU 14 HG3 0.01 -0.00 0.12 -0.04 2.34 2.42 2kjcA15 ARG 15 H 0.01 0.17 -1.01 -0.55 8.46 7.07 2kjcA15 ARG 15 HA 0.00 0.08 0.47 -0.75 4.34 4.15 2kjcA15 ARG 15 HB2 -0.02 -0.01 0.00 -0.04 1.90 1.84 2kjcA15 ARG 15 HB3 -0.02 0.17 0.15 -0.04 1.80 2.05 2kjcA15 ARG 15 HG2 -0.04 -0.00 -0.23 -0.04 1.67 1.36 2kjcA15 ARG 15 HG3 -0.03 -0.00 -0.02 -0.04 1.67 1.59 2kjcA15 ARG 15 HD2 -0.11 0.04 -0.05 -0.04 3.22 3.06 2kjcA15 ARG 15 HD3 -0.06 -0.05 -0.04 -0.04 3.22 3.04 2kjcA15 VAL 16 H 0.01 0.42 0.05 -0.55 8.24 8.17 2kjcA15 VAL 16 HA -0.01 0.03 0.35 -0.75 4.13 3.75 2kjcA15 VAL 16 HB 0.09 -0.03 0.09 -0.04 2.12 2.23 2kjcA15 VAL 16 HG13 -0.01 0.02 0.10 -0.04 0.97 1.04 2kjcA15 VAL 16 HG23 0.05 0.03 0.10 -0.04 0.95 1.09 2kjcA15 THR 17 H 0.06 0.14 -1.15 -0.55 8.28 6.78 2kjcA15 THR 17 HA 0.25 0.04 0.52 -0.75 4.39 4.45 2kjcA15 THR 17 HB 0.05 0.25 0.05 -0.04 4.32 4.63 2kjcA15 THR 17 HG23 0.05 -0.02 -0.02 -0.04 1.22 1.19 2kjcA15 GLU 18 H 0.05 0.53 0.02 -0.55 8.60 8.65 2kjcA15 GLU 18 HA 0.05 -0.01 0.40 -0.75 4.29 3.97 2kjcA15 GLU 18 HB2 0.02 0.16 0.18 -0.04 2.09 2.41 2kjcA15 GLU 18 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 2kjcA15 GLU 18 HG2 0.03 -0.06 0.07 -0.04 2.34 2.34 2kjcA15 GLU 18 HG3 0.03 0.24 0.19 -0.04 2.34 2.75 2kjcA15 ILE 19 H 0.01 0.22 -0.69 -0.55 8.25 7.25 2kjcA15 ILE 19 HA -0.07 0.08 0.39 -0.75 4.18 3.83 2kjcA15 ILE 19 HB -0.38 0.07 0.18 -0.04 1.89 1.71 2kjcA15 ILE 19 HG12 -0.09 0.03 -0.02 -0.04 1.49 1.37 2kjcA15 ILE 19 HG13 -0.06 0.05 -0.01 -0.04 1.21 1.15 2kjcA15 ILE 19 HG23 -0.28 -0.01 -0.09 -0.04 0.93 0.52 2kjcA15 ILE 19 HD13 -0.14 0.00 0.04 -0.04 0.88 0.75 2kjcA15 PHE 20 H -0.19 0.28 0.01 -0.55 8.34 7.89 2kjcA15 PHE 20 HA 0.00 0.02 0.33 -0.75 4.62 4.22 2kjcA15 PHE 20 HB2 -0.00 0.08 0.16 -0.04 3.15 3.34 2kjcA15 PHE 20 HB3 0.00 0.00 -0.00 -0.04 3.06 3.02 2kjcA15 PHE 20 HD2 -0.01 0.05 0.11 -0.04 7.28 7.39 2kjcA15 PHE 20 HE2 -0.01 0.01 0.01 -0.04 7.38 7.34 2kjcA15 PHE 20 HZ -0.01 -0.01 0.01 -0.04 7.32 7.26 2kjcA15 LYS 21 H 0.18 0.37 -0.22 -0.55 8.42 8.20 2kjcA15 LYS 21 HA 0.08 -0.02 0.33 -0.75 4.32 3.95 2kjcA15 LYS 21 HB2 0.07 0.03 0.09 -0.04 1.87 2.01 2kjcA15 LYS 21 HB3 0.05 0.16 0.01 -0.04 1.79 1.98 2kjcA15 LYS 21 HG2 0.04 -0.01 -0.07 -0.04 1.46 1.39 2kjcA15 LYS 21 HG3 0.04 -0.05 0.08 -0.04 1.46 1.49 2kjcA15 LYS 21 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 2kjcA15 LYS 21 HD3 0.03 0.03 -0.01 -0.04 1.68 1.70 2kjcA15 LYS 21 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 2kjcA15 LYS 21 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 2kjcA15 ALA 22 H 0.03 0.58 -0.57 -0.55 8.40 7.89 2kjcA15 ALA 22 HA 0.02 -0.03 0.51 -0.75 4.34 4.09 2kjcA15 ALA 22 HB3 -0.00 0.02 0.15 -0.04 1.41 1.53 2kjcA15 LEU 23 H 0.03 0.68 -0.01 -0.55 8.37 8.51 2kjcA15 LEU 23 HA -0.00 0.03 0.50 -0.75 4.35 4.13 2kjcA15 LEU 23 HB2 0.05 0.13 0.11 -0.04 1.64 1.88 2kjcA15 LEU 23 HB3 0.02 -0.05 0.06 -0.04 1.64 1.62 2kjcA15 LEU 23 HG -0.05 -0.04 -0.03 -0.04 1.64 1.47 2kjcA15 LEU 23 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 2kjcA15 LEU 23 HD23 -0.06 0.04 -0.17 -0.04 0.89 0.66 2kjcA15 GLY 24 H 0.05 0.32 -0.64 -0.55 8.43 7.61 2kjcA15 GLY 24 HA2 0.06 0.00 0.30 -0.51 4.01 3.87 2kjcA15 GLY 24 HA3 0.05 0.06 0.26 -0.51 4.01 3.88 2kjcA15 ASP 25 H 0.04 0.27 -0.26 -0.55 8.40 7.89 2kjcA15 ASP 25 HA 0.06 -0.04 0.34 -0.75 4.63 4.24 2kjcA15 ASP 25 HB2 0.03 -0.13 0.05 -0.04 2.71 2.61 2kjcA15 ASP 25 HB3 0.03 0.06 0.11 -0.04 2.70 2.85 2kjcA15 TYR 26 H 0.17 0.18 0.40 -0.55 8.29 8.49 2kjcA15 TYR 26 HA 0.01 0.14 0.41 -0.75 4.56 4.37 2kjcA15 TYR 26 HB2 0.01 0.11 0.22 -0.04 3.06 3.37 2kjcA15 TYR 26 HB3 0.01 -0.17 0.21 -0.04 2.98 2.99 2kjcA15 TYR 26 HD2 0.01 0.01 -0.14 -0.04 7.15 6.98 2kjcA15 TYR 26 HE2 0.01 0.02 -0.04 -0.04 6.85 6.80 2kjcA15 ASN 27 H 0.26 0.12 -0.01 -0.55 8.53 8.36 2kjcA15 ASN 27 HA 0.21 0.07 0.32 -0.75 4.76 4.60 2kjcA15 ASN 27 HB2 0.06 0.06 0.00 -0.04 2.88 2.96 2kjcA15 ASN 27 HB3 0.11 0.02 0.10 -0.04 2.79 2.98 2kjcA15 ASN 27 HD21 0.03 0.03 -0.06 -0.04 7.03 6.99 2kjcA15 ASN 27 HD22 0.03 -0.00 -0.06 -0.04 7.74 7.66 2kjcA15 ARG 28 H 0.03 0.17 -0.83 -0.55 8.46 7.27 2kjcA15 ARG 28 HA -0.01 0.01 0.47 -0.75 4.34 4.05 2kjcA15 ARG 28 HB2 0.00 -0.08 0.06 -0.04 1.90 1.84 2kjcA15 ARG 28 HB3 -0.02 0.17 0.08 -0.04 1.80 2.00 2kjcA15 ARG 28 HG2 -0.02 -0.06 -0.00 -0.04 1.67 1.55 2kjcA15 ARG 28 HG3 -0.01 0.04 -0.03 -0.04 1.67 1.63 2kjcA15 ARG 28 HD2 -0.02 0.07 -0.25 -0.04 3.22 2.98 2kjcA15 ARG 28 HD3 -0.03 -0.14 -0.06 -0.04 3.22 2.95 2kjcA15 ILE 29 H -0.09 0.56 0.12 -0.55 8.25 8.29 2kjcA15 ILE 29 HA -0.07 -0.03 0.34 -0.75 4.18 3.66 2kjcA15 ILE 29 HB -0.35 0.08 0.11 -0.04 1.89 1.68 2kjcA15 ILE 29 HG12 -0.07 -0.08 0.07 -0.04 1.49 1.37 2kjcA15 ILE 29 HG13 -0.10 0.19 0.09 -0.04 1.21 1.35 2kjcA15 ILE 29 HG23 -0.13 -0.02 -0.03 -0.04 0.93 0.71 2kjcA15 ILE 29 HD13 -0.15 0.02 0.01 -0.04 0.88 0.72 2kjcA15 ARG 30 H -0.13 0.32 -0.64 -0.55 8.46 7.46 2kjcA15 ARG 30 HA -0.07 0.04 0.46 -0.75 4.34 4.02 2kjcA15 ARG 30 HB2 -0.05 -0.03 0.04 -0.04 1.90 1.82 2kjcA15 ARG 30 HB3 -0.01 0.21 0.09 -0.04 1.80 2.04 2kjcA15 ARG 30 HG2 -0.01 0.01 -0.15 -0.04 1.67 1.48 2kjcA15 ARG 30 HG3 -0.01 -0.05 0.08 -0.04 1.67 1.65 2kjcA15 ARG 30 HD2 0.01 0.04 0.01 -0.04 3.22 3.25 2kjcA15 ARG 30 HD3 0.04 -0.04 0.01 -0.04 3.22 3.20 2kjcA15 ILE 31 H -0.03 0.56 -0.03 -0.55 8.25 8.20 2kjcA15 ILE 31 HA -0.01 0.04 0.49 -0.75 4.18 3.95 2kjcA15 ILE 31 HB -0.02 0.09 0.14 -0.04 1.89 2.06 2kjcA15 ILE 31 HG12 -0.01 -0.02 0.02 -0.04 1.49 1.44 2kjcA15 ILE 31 HG13 -0.01 0.25 0.20 -0.04 1.21 1.61 2kjcA15 ILE 31 HG23 -0.02 -0.03 -0.02 -0.04 0.93 0.82 2kjcA15 ILE 31 HD13 -0.02 -0.04 -0.03 -0.04 0.88 0.76 2kjcA15 MET 32 H -0.03 0.47 -0.29 -0.55 8.47 8.07 2kjcA15 MET 32 HA -0.01 -0.02 0.33 -0.75 4.52 4.07 2kjcA15 MET 32 HB2 -0.03 -0.02 0.01 -0.04 2.15 2.07 2kjcA15 MET 32 HB3 -0.03 0.26 0.09 -0.04 2.03 2.31 2kjcA15 MET 32 HG2 -0.01 0.01 -0.15 -0.04 2.63 2.43 2kjcA15 MET 32 HG3 -0.01 -0.09 0.01 -0.04 2.56 2.44 2kjcA15 MET 32 HE3 -0.03 0.01 0.00 -0.04 2.10 2.05 2kjcA15 GLU 33 H -0.03 0.34 -0.44 -0.55 8.60 7.93 2kjcA15 GLU 33 HA -0.01 0.01 0.41 -0.75 4.29 3.95 2kjcA15 GLU 33 HB2 -0.02 0.25 0.13 -0.04 2.09 2.42 2kjcA15 GLU 33 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.94 2kjcA15 GLU 33 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.24 2kjcA15 GLU 33 HG3 -0.04 0.24 0.14 -0.04 2.34 2.64 2kjcA15 LEU 34 H -0.01 0.28 -0.39 -0.55 8.37 7.71 2kjcA15 LEU 34 HA 0.01 0.06 0.49 -0.75 4.35 4.15 2kjcA15 LEU 34 HB2 0.00 0.01 0.11 -0.04 1.64 1.72 2kjcA15 LEU 34 HB3 0.01 0.15 0.22 -0.04 1.64 1.98 2kjcA15 LEU 34 HG 0.03 0.06 -0.32 -0.04 1.64 1.37 2kjcA15 LEU 34 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.88 2kjcA15 LEU 34 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 2kjcA15 LEU 35 H 0.01 0.45 -0.00 -0.55 8.37 8.28 2kjcA15 LEU 35 HA 0.03 0.21 0.20 -0.75 4.35 4.04 2kjcA15 LEU 35 HB2 0.01 0.04 -0.06 -0.04 1.64 1.59 2kjcA15 LEU 35 HB3 0.03 -0.10 -0.03 -0.04 1.64 1.50 2kjcA15 LEU 35 HG 0.01 0.28 0.06 -0.04 1.64 1.94 2kjcA15 LEU 35 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.74 2kjcA15 LEU 35 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.82 2kjcA15 SER 36 H 0.01 0.20 -0.96 -0.55 8.46 7.15 2kjcA15 SER 36 HA 0.00 -0.08 0.34 -0.75 4.49 4.00 2kjcA15 SER 36 HB2 -0.00 0.05 0.07 -0.04 3.95 4.03 2kjcA15 SER 36 HB3 0.00 0.24 0.12 -0.04 3.93 4.25 2kjcA15 VAL 37 H 0.01 0.39 -0.02 -0.55 8.24 8.07 2kjcA15 VAL 37 HA 0.01 -0.05 0.40 -0.75 4.13 3.74 2kjcA15 VAL 37 HB 0.01 0.13 0.15 -0.04 2.12 2.36 2kjcA15 VAL 37 HG13 0.01 -0.03 -0.01 -0.04 0.97 0.89 2kjcA15 VAL 37 HG23 0.01 0.02 0.12 -0.04 0.95 1.06 2kjcA15 SER 38 H 0.02 0.44 -0.37 -0.55 8.46 8.00 2kjcA15 SER 38 HA 0.02 -0.02 0.38 -0.75 4.49 4.11 2kjcA15 SER 38 HB2 0.02 0.15 0.12 -0.04 3.95 4.20 2kjcA15 SER 38 HB3 0.03 -0.07 -0.19 -0.04 3.93 3.66 2kjcA15 GLU 39 H 0.03 0.03 0.13 -0.55 8.60 8.24 2kjcA15 GLU 39 HA 0.04 0.09 0.48 -0.75 4.29 4.14 2kjcA15 GLU 39 HB2 0.03 0.04 0.12 -0.04 2.09 2.24 2kjcA15 GLU 39 HB3 0.02 -0.02 0.14 -0.04 1.99 2.10 2kjcA15 GLU 39 HG2 0.03 -0.03 0.09 -0.04 2.34 2.38 2kjcA15 GLU 39 HG3 0.04 -0.04 -0.20 -0.04 2.34 2.09 2kjcA15 ALA 40 H 0.07 0.35 0.29 -0.55 8.40 8.56 2kjcA15 ALA 40 HA 0.13 0.05 0.60 -0.75 4.34 4.36 2kjcA15 ALA 40 HB3 0.11 0.04 -0.09 -0.04 1.41 1.43 2kjcA15 SER 41 H -0.21 0.12 0.15 -0.55 8.46 7.97 2kjcA15 SER 41 HA 0.05 0.25 0.71 -0.75 4.49 4.75 2kjcA15 SER 41 HB2 -0.26 0.10 0.07 -0.04 3.95 3.83 2kjcA15 SER 41 HB3 -0.72 -0.09 0.11 -0.04 3.93 3.19 2kjcA15 VAL 42 H 0.04 0.24 0.20 -0.55 8.24 8.17 2kjcA15 VAL 42 HA -0.08 0.16 0.34 -0.75 4.13 3.79 2kjcA15 VAL 42 HB -0.01 -0.08 0.12 -0.04 2.12 2.11 2kjcA15 VAL 42 HG13 -0.08 0.00 -0.07 -0.04 0.97 0.78 2kjcA15 VAL 42 HG23 -0.05 0.05 0.10 -0.04 0.95 1.01 2kjcA15 GLY 43 H -0.03 0.09 -0.13 -0.55 8.43 7.81 2kjcA15 GLY 43 HA2 0.03 0.06 0.40 -0.51 4.01 4.00 2kjcA15 GLY 43 HA3 0.06 0.08 0.28 -0.51 4.01 3.91 2kjcA15 HIS 44 H 0.02 0.04 -0.28 -0.55 8.41 7.64 2kjcA15 HIS 44 HA 0.04 0.03 0.34 -0.75 4.63 4.29 2kjcA15 HIS 44 HB2 0.03 0.18 0.09 -0.04 3.26 3.52 2kjcA15 HIS 44 HB3 0.04 0.09 0.03 -0.04 3.20 3.31 2kjcA15 HIS 44 HD2 0.03 0.11 0.08 -0.04 6.97 7.15 2kjcA15 HIS 44 HE1 0.01 0.02 -0.00 -0.04 7.75 7.74 2kjcA15 ILE 45 H 0.08 0.35 -0.61 -0.55 8.25 7.52 2kjcA15 ILE 45 HA 0.05 0.07 0.36 -0.75 4.18 3.90 2kjcA15 ILE 45 HB -0.00 0.09 0.01 -0.04 1.89 1.94 2kjcA15 ILE 45 HG12 0.00 0.15 0.03 -0.04 1.49 1.64 2kjcA15 ILE 45 HG13 -0.04 -0.06 -0.05 -0.04 1.21 1.02 2kjcA15 ILE 45 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2kjcA15 ILE 45 HD13 0.03 -0.02 -0.16 -0.04 0.88 0.69 2kjcA15 SER 46 H 0.06 0.52 -0.25 -0.55 8.46 8.25 2kjcA15 SER 46 HA 0.02 -0.01 0.37 -0.75 4.49 4.12 2kjcA15 SER 46 HB2 0.08 -0.02 0.21 -0.04 3.95 4.18 2kjcA15 SER 46 HB3 0.04 -0.03 0.12 -0.04 3.93 4.02 2kjcA15 HIS 47 H 0.15 0.25 -0.05 -0.55 8.41 8.22 2kjcA15 HIS 47 HA 0.00 0.01 0.39 -0.75 4.63 4.28 2kjcA15 HIS 47 HB2 -0.01 -0.05 0.12 -0.04 3.26 3.28 2kjcA15 HIS 47 HB3 -0.01 0.13 0.03 -0.04 3.20 3.30 2kjcA15 HIS 47 HD2 -0.00 -0.03 0.09 -0.04 6.97 6.98 2kjcA15 HIS 47 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.69 2kjcA15 GLN 48 H 0.02 0.18 -0.96 -0.55 8.47 7.17 2kjcA15 GLN 48 HA -0.16 0.05 0.45 -0.75 4.36 3.95 2kjcA15 GLN 48 HB2 0.00 -0.02 0.09 -0.04 2.15 2.18 2kjcA15 GLN 48 HB3 -0.01 0.14 0.04 -0.04 2.02 2.15 2kjcA15 GLN 48 HG2 -0.01 -0.05 -0.00 -0.04 2.40 2.29 2kjcA15 GLN 48 HG3 -0.04 0.01 0.06 -0.04 2.39 2.38 2kjcA15 GLN 48 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.90 2kjcA15 GLN 48 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 2kjcA15 LEU 49 H -0.03 0.44 -0.14 -0.55 8.37 8.09 2kjcA15 LEU 49 HA -0.04 0.08 0.43 -0.75 4.35 4.08 2kjcA15 LEU 49 HB2 -0.01 0.06 -0.38 -0.04 1.64 1.27 2kjcA15 LEU 49 HB3 -0.00 -0.06 -0.09 -0.04 1.64 1.45 2kjcA15 LEU 49 HG -0.00 0.01 0.17 -0.04 1.64 1.78 2kjcA15 LEU 49 HD13 0.01 0.00 0.09 -0.04 0.93 0.98 2kjcA15 LEU 49 HD23 0.02 -0.03 0.02 -0.04 0.89 0.86 2kjcA15 ASN 50 H -0.01 0.24 0.16 -0.55 8.53 8.38 2kjcA15 ASN 50 HA 0.03 -0.08 0.36 -0.75 4.76 4.31 2kjcA15 ASN 50 HB2 0.01 0.11 -0.07 -0.04 2.88 2.89 2kjcA15 ASN 50 HB3 0.02 -0.06 0.06 -0.04 2.79 2.77 2kjcA15 ASN 50 HD21 -0.02 -0.07 -0.29 -0.04 7.03 6.61 2kjcA15 ASN 50 HD22 0.00 0.04 -0.05 -0.04 7.74 7.69 2kjcA15 LEU 51 H 0.02 0.14 0.16 -0.55 8.37 8.13 2kjcA15 LEU 51 HA 0.00 0.13 0.62 -0.75 4.35 4.35 2kjcA15 LEU 51 HB2 -0.00 0.17 -0.46 -0.04 1.64 1.30 2kjcA15 LEU 51 HB3 -0.01 -0.01 -0.15 -0.04 1.64 1.42 2kjcA15 LEU 51 HG -0.01 -0.32 0.18 -0.04 1.64 1.44 2kjcA15 LEU 51 HD13 0.00 0.05 0.09 -0.04 0.93 1.02 2kjcA15 LEU 51 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 2kjcA15 SER 52 H -0.01 0.16 0.14 -0.55 8.46 8.20 2kjcA15 SER 52 HA -0.02 0.15 0.64 -0.75 4.49 4.51 2kjcA15 SER 52 HB2 -0.02 0.13 0.10 -0.04 3.95 4.12 2kjcA15 SER 52 HB3 -0.03 -0.01 0.10 -0.04 3.93 3.94 2kjcA15 GLN 53 H -0.03 0.20 0.20 -0.55 8.47 8.28 2kjcA15 GLN 53 HA -0.05 0.19 0.47 -0.75 4.36 4.22 2kjcA15 GLN 53 HB2 -0.04 -0.02 0.16 -0.04 2.15 2.21 2kjcA15 GLN 53 HB3 -0.04 0.01 -0.00 -0.04 2.02 1.95 2kjcA15 GLN 53 HG2 -0.01 0.07 -0.04 -0.04 2.40 2.38 2kjcA15 GLN 53 HG3 -0.01 0.02 0.13 -0.04 2.39 2.49 2kjcA15 GLN 53 HE21 -0.00 0.01 0.07 -0.04 6.97 7.00 2kjcA15 GLN 53 HE22 0.00 0.04 0.04 -0.04 7.69 7.73 2kjcA15 SER 54 H -0.10 0.14 0.06 -0.55 8.46 8.01 2kjcA15 SER 54 HA -0.32 0.09 0.34 -0.75 4.49 3.85 2kjcA15 SER 54 HB2 -0.15 0.01 0.00 -0.04 3.95 3.77 2kjcA15 SER 54 HB3 -0.25 0.09 0.05 -0.04 3.93 3.78 2kjcA15 ASN 55 H -0.15 0.00 -0.71 -0.55 8.53 7.12 2kjcA15 ASN 55 HA -0.12 0.10 0.42 -0.75 4.76 4.41 2kjcA15 ASN 55 HB2 -0.06 0.14 0.04 -0.04 2.88 2.96 2kjcA15 ASN 55 HB3 -0.03 0.06 -0.02 -0.04 2.79 2.75 2kjcA15 ASN 55 HD21 -0.00 0.04 0.01 -0.04 7.03 7.03 2kjcA15 ASN 55 HD22 -0.01 0.05 0.03 -0.04 7.74 7.76 2kjcA15 VAL 56 H -0.10 0.30 -0.09 -0.55 8.24 7.79 2kjcA15 VAL 56 HA -0.06 0.05 0.46 -0.75 4.13 3.83 2kjcA15 VAL 56 HB -0.08 0.02 0.17 -0.04 2.12 2.18 2kjcA15 VAL 56 HG13 -0.10 -0.00 -0.06 -0.04 0.97 0.76 2kjcA15 VAL 56 HG23 -0.04 0.04 -0.02 -0.04 0.95 0.88 2kjcA15 SER 57 H -0.15 0.69 -0.11 -0.55 8.46 8.34 2kjcA15 SER 57 HA -0.11 0.04 0.36 -0.75 4.49 4.03 2kjcA15 SER 57 HB2 -0.01 0.00 0.00 -0.04 3.95 3.91 2kjcA15 SER 57 HB3 -0.09 -0.05 -0.02 -0.04 3.93 3.73 2kjcA15 HIS 58 H -0.21 0.45 -0.23 -0.55 8.41 7.88 2kjcA15 HIS 58 HA -0.01 0.03 0.38 -0.75 4.63 4.28 2kjcA15 HIS 58 HB2 -0.01 0.08 0.19 -0.04 3.26 3.48 2kjcA15 HIS 58 HB3 -0.01 -0.03 0.02 -0.04 3.20 3.14 2kjcA15 HIS 58 HD2 -0.00 -0.05 -0.04 -0.04 6.97 6.82 2kjcA15 HIS 58 HE1 -0.00 -0.05 0.00 -0.04 7.75 7.66 2kjcA15 GLN 59 H 0.05 0.50 -0.13 -0.55 8.47 8.35 2kjcA15 GLN 59 HA 0.03 0.01 0.40 -0.75 4.36 4.04 2kjcA15 GLN 59 HB2 0.01 0.07 0.15 -0.04 2.15 2.34 2kjcA15 GLN 59 HB3 -0.02 0.05 0.17 -0.04 2.02 2.18 2kjcA15 GLN 59 HG2 -0.01 -0.00 -0.22 -0.04 2.40 2.13 2kjcA15 GLN 59 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 2kjcA15 GLN 59 HE21 -0.03 0.04 -0.01 -0.04 6.97 6.93 2kjcA15 GLN 59 HE22 -0.01 -0.02 -0.06 -0.04 7.69 7.56 2kjcA15 LEU 60 H -0.05 0.57 -0.09 -0.55 8.37 8.25 2kjcA15 LEU 60 HA -0.05 -0.02 0.29 -0.75 4.35 3.82 2kjcA15 LEU 60 HB2 -0.13 0.16 0.07 -0.04 1.64 1.69 2kjcA15 LEU 60 HB3 -0.15 -0.03 -0.01 -0.04 1.64 1.42 2kjcA15 LEU 60 HG -0.13 0.03 0.09 -0.04 1.64 1.59 2kjcA15 LEU 60 HD13 -0.44 -0.02 -0.10 -0.04 0.93 0.33 2kjcA15 LEU 60 HD23 -0.15 -0.01 -0.02 -0.04 0.89 0.66 2kjcA15 LYS 61 H 0.01 0.35 -0.97 -0.55 8.42 7.26 2kjcA15 LYS 61 HA 0.01 0.02 0.48 -0.75 4.32 4.09 2kjcA15 LYS 61 HB2 0.04 0.05 0.14 -0.04 1.87 2.06 2kjcA15 LYS 61 HB3 0.01 0.09 0.14 -0.04 1.79 2.00 2kjcA15 LYS 61 HG2 -0.00 -0.04 -0.03 -0.04 1.46 1.36 2kjcA15 LYS 61 HG3 0.02 -0.03 0.03 -0.04 1.46 1.43 2kjcA15 LYS 61 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 2kjcA15 LYS 61 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.58 2kjcA15 LYS 61 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 2kjcA15 LYS 61 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2kjcA15 LEU 62 H 0.01 0.57 0.14 -0.55 8.37 8.55 2kjcA15 LEU 62 HA 0.00 0.01 0.45 -0.75 4.35 4.06 2kjcA15 LEU 62 HB2 0.01 0.15 0.20 -0.04 1.64 1.96 2kjcA15 LEU 62 HB3 0.01 -0.03 0.05 -0.04 1.64 1.63 2kjcA15 LEU 62 HG 0.00 -0.03 0.07 -0.04 1.64 1.64 2kjcA15 LEU 62 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 2kjcA15 LEU 62 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 2kjcA15 LEU 63 H -0.00 0.30 -0.44 -0.55 8.37 7.69 2kjcA15 LEU 63 HA 0.01 0.03 0.52 -0.75 4.35 4.16 2kjcA15 LEU 63 HB2 -0.01 0.10 0.03 -0.04 1.64 1.73 2kjcA15 LEU 63 HB3 0.00 0.00 -0.13 -0.04 1.64 1.48 2kjcA15 LEU 63 HG -0.00 0.01 -0.05 -0.04 1.64 1.56 2kjcA15 LEU 63 HD13 -0.00 0.04 -0.17 -0.04 0.93 0.76 2kjcA15 LEU 63 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 2kjcA15 LYS 64 H 0.00 0.27 -0.23 -0.55 8.42 7.91 2kjcA15 LYS 64 HA -0.00 0.35 0.41 -0.75 4.32 4.32 2kjcA15 LYS 64 HB2 0.02 0.06 0.13 -0.04 1.87 2.04 2kjcA15 LYS 64 HB3 -0.01 0.05 0.08 -0.04 1.79 1.87 2kjcA15 LYS 64 HG2 -0.03 -0.02 0.07 -0.04 1.46 1.44 2kjcA15 LYS 64 HG3 0.02 0.01 -0.01 -0.04 1.46 1.44 2kjcA15 LYS 64 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 2kjcA15 LYS 64 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.57 2kjcA15 LYS 64 HE2 0.08 -0.01 -0.11 -0.04 2.99 2.91 2kjcA15 LYS 64 HE3 0.04 0.03 -0.05 -0.04 2.99 2.98 2kjcA15 SER 65 H -0.02 0.23 -0.61 -0.55 8.46 7.52 2kjcA15 SER 65 HA -0.09 0.05 0.51 -0.75 4.49 4.20 2kjcA15 SER 65 HB2 -0.00 0.22 0.16 -0.04 3.95 4.28 2kjcA15 SER 65 HB3 -0.00 -0.07 -0.00 -0.04 3.93 3.82 2kjcA15 VAL 66 H 0.02 0.31 -0.08 -0.55 8.24 7.94 2kjcA15 VAL 66 HA 0.22 0.07 0.44 -0.75 4.13 4.11 2kjcA15 VAL 66 HB 0.04 0.03 0.13 -0.04 2.12 2.29 2kjcA15 VAL 66 HG13 0.02 0.06 0.08 -0.04 0.97 1.10 2kjcA15 VAL 66 HG23 0.04 -0.01 0.02 -0.04 0.95 0.96 2kjcA15 HIS 67 H -0.12 0.36 -1.43 -0.55 8.41 6.68 2kjcA15 HIS 67 HA 0.00 0.09 0.21 -0.75 4.63 4.17 2kjcA15 HIS 67 HB2 -0.01 0.13 -0.06 -0.04 3.26 3.28 2kjcA15 HIS 67 HB3 -0.00 -0.09 0.14 -0.04 3.20 3.20 2kjcA15 HIS 67 HD2 -0.00 -0.06 0.01 -0.04 6.97 6.88 2kjcA15 HIS 67 HE1 -0.00 -0.05 0.02 -0.04 7.75 7.68 2kjcA15 LEU 68 H 0.05 0.14 -0.80 -0.55 8.37 7.21 2kjcA15 LEU 68 HA 0.04 -0.02 0.75 -0.75 4.35 4.36 2kjcA15 LEU 68 HB2 0.01 0.05 -0.02 -0.04 1.64 1.64 2kjcA15 LEU 68 HB3 0.01 0.06 0.02 -0.04 1.64 1.69 2kjcA15 LEU 68 HG 0.01 -0.09 0.01 -0.04 1.64 1.53 2kjcA15 LEU 68 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 2kjcA15 LEU 68 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 2kjcA15 VAL 69 H 0.03 -0.06 0.08 -0.55 8.24 7.74 2kjcA15 VAL 69 HA 0.04 -0.04 0.36 -0.75 4.13 3.74 2kjcA15 VAL 69 HB 0.03 0.22 -0.06 -0.04 2.12 2.28 2kjcA15 VAL 69 HG13 0.07 0.03 0.02 -0.04 0.97 1.05 2kjcA15 VAL 69 HG23 0.01 -0.03 -0.28 -0.04 0.95 0.60 2kjcA15 LYS 70 H 0.07 0.23 0.16 -0.55 8.42 8.34 2kjcA15 LYS 70 HA 0.04 0.21 0.66 -0.75 4.32 4.48 2kjcA15 LYS 70 HB2 0.02 -0.00 -0.10 -0.04 1.87 1.74 2kjcA15 LYS 70 HB3 0.00 -0.02 0.03 -0.04 1.79 1.75 2kjcA15 LYS 70 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 2kjcA15 LYS 70 HG3 0.02 0.09 -0.67 -0.04 1.46 0.86 2kjcA15 LYS 70 HD2 0.02 0.02 -0.07 -0.04 1.69 1.61 2kjcA15 LYS 70 HD3 0.02 -0.03 -0.09 -0.04 1.68 1.54 2kjcA15 LYS 70 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.87 2kjcA15 LYS 70 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2kjcA15 ALA 71 H -0.01 0.23 0.13 -0.55 8.40 8.21 2kjcA15 ALA 71 HA -0.28 0.17 0.85 -0.75 4.34 4.33 2kjcA15 ALA 71 HB3 -0.05 0.00 -0.06 -0.04 1.41 1.27 2kjcA15 LYS 72 H -0.30 0.50 0.18 -0.55 8.42 8.24 2kjcA15 LYS 72 HA -0.08 0.13 0.90 -0.75 4.32 4.50 2kjcA15 LYS 72 HB2 -0.11 0.05 0.05 -0.04 1.87 1.82 2kjcA15 LYS 72 HB3 -0.07 0.03 -0.03 -0.04 1.79 1.67 2kjcA15 LYS 72 HG2 -0.05 0.05 -0.14 -0.04 1.46 1.28 2kjcA15 LYS 72 HG3 -0.08 -0.07 -0.33 -0.04 1.46 0.94 2kjcA15 LYS 72 HD2 -0.05 -0.01 -0.13 -0.04 1.69 1.46 2kjcA15 LYS 72 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.52 2kjcA15 LYS 72 HE2 -0.02 -0.00 -0.08 -0.04 2.99 2.85 2kjcA15 LYS 72 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.86 2kjcA15 ARG 73 H -0.07 0.18 0.13 -0.55 8.46 8.15 2kjcA15 ARG 73 HA -0.08 0.10 0.64 -0.75 4.34 4.24 2kjcA15 ARG 73 HB2 -0.05 0.02 0.01 -0.04 1.90 1.84 2kjcA15 ARG 73 HB3 -0.04 0.00 0.11 -0.04 1.80 1.83 2kjcA15 ARG 73 HG2 -0.03 -0.04 -0.29 -0.04 1.67 1.26 2kjcA15 ARG 73 HG3 -0.04 0.02 -0.14 -0.04 1.67 1.47 2kjcA15 ARG 73 HD2 -0.02 0.04 -0.07 -0.04 3.22 3.13 2kjcA15 ARG 73 HD3 -0.03 0.00 -0.06 -0.04 3.22 3.10 2kjcA15 GLN 74 H -0.06 0.37 0.02 -0.55 8.47 8.25 2kjcA15 GLN 74 HA -0.03 0.11 0.71 -0.75 4.36 4.39 2kjcA15 GLN 74 HB2 -0.05 0.05 -0.25 -0.04 2.15 1.86 2kjcA15 GLN 74 HB3 -0.04 -0.01 0.16 -0.04 2.02 2.08 2kjcA15 GLN 74 HG2 -0.02 -0.05 -0.12 -0.04 2.40 2.17 2kjcA15 GLN 74 HG3 -0.02 0.04 0.04 -0.04 2.39 2.41 2kjcA15 GLN 74 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.92 2kjcA15 GLN 74 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.60 2kjcA15 GLY 75 H -0.02 0.20 0.02 -0.55 8.43 8.08 2kjcA15 GLY 75 HA2 -0.01 0.06 0.37 -0.51 4.01 3.91 2kjcA15 GLY 75 HA3 -0.02 0.03 0.59 -0.51 4.01 4.11 2kjcA15 GLN 76 H -0.02 0.08 0.35 -0.55 8.47 8.33 2kjcA15 GLN 76 HA -0.01 0.20 0.80 -0.75 4.36 4.59 2kjcA15 GLN 76 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.14 2kjcA15 GLN 76 HB3 -0.01 0.00 0.05 -0.04 2.02 2.03 2kjcA15 GLN 76 HG2 -0.01 0.09 -0.07 -0.04 2.40 2.38 2kjcA15 GLN 76 HG3 -0.01 -0.10 -0.34 -0.04 2.39 1.91 2kjcA15 GLN 76 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.87 2kjcA15 GLN 76 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 2kjcA15 SER 77 H -0.02 0.02 0.25 -0.55 8.46 8.16 2kjcA15 SER 77 HA -0.02 0.09 0.70 -0.75 4.49 4.51 2kjcA15 SER 77 HB2 -0.02 -0.00 0.08 -0.04 3.95 3.96 2kjcA15 SER 77 HB3 -0.03 0.07 0.16 -0.04 3.93 4.08 2kjcA15 MET 78 H -0.02 0.09 0.14 -0.55 8.47 8.13 2kjcA15 MET 78 HA -0.16 0.25 0.80 -0.75 4.52 4.65 2kjcA15 MET 78 HB2 0.01 -0.10 0.20 -0.04 2.15 2.22 2kjcA15 MET 78 HB3 -0.30 0.07 -0.01 -0.04 2.03 1.75 2kjcA15 MET 78 HG2 -0.06 0.05 -0.15 -0.04 2.63 2.43 2kjcA15 MET 78 HG3 -0.02 -0.03 -0.01 -0.04 2.56 2.46 2kjcA15 MET 78 HE3 -0.02 0.01 -0.09 -0.04 2.10 1.96 2kjcA15 ILE 79 H -0.17 0.35 0.17 -0.55 8.25 8.04 2kjcA15 ILE 79 HA -0.07 -0.01 0.52 -0.75 4.18 3.87 2kjcA15 ILE 79 HB -0.10 0.02 0.02 -0.04 1.89 1.79 2kjcA15 ILE 79 HG12 -0.08 0.10 0.01 -0.04 1.49 1.49 2kjcA15 ILE 79 HG13 -0.04 0.02 -0.04 -0.04 1.21 1.10 2kjcA15 ILE 79 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 2kjcA15 ILE 79 HD13 -0.05 -0.04 -0.25 -0.04 0.88 0.50 2kjcA15 TYR 80 H 0.12 0.20 0.24 -0.55 8.29 8.29 2kjcA15 TYR 80 HA -0.01 0.19 0.93 -0.75 4.56 4.91 2kjcA15 TYR 80 HB2 -0.01 0.06 0.19 -0.04 3.06 3.25 2kjcA15 TYR 80 HB3 -0.01 0.05 0.09 -0.04 2.98 3.07 2kjcA15 TYR 80 HD2 -0.02 0.10 0.12 -0.04 7.15 7.32 2kjcA15 TYR 80 HE2 -0.02 -0.06 -0.00 -0.04 6.85 6.73 2kjcA15 SER 81 H 0.09 0.32 0.21 -0.55 8.46 8.53 2kjcA15 SER 81 HA 0.05 0.12 0.60 -0.75 4.49 4.51 2kjcA15 SER 81 HB2 0.02 -0.07 0.14 -0.04 3.95 3.99 2kjcA15 SER 81 HB3 0.02 0.01 -0.25 -0.04 3.93 3.66 2kjcA15 LEU 82 H 0.02 0.15 0.08 -0.55 8.37 8.07 2kjcA15 LEU 82 HA 0.02 0.07 0.47 -0.75 4.35 4.16 2kjcA15 LEU 82 HB2 0.00 0.04 -0.05 -0.04 1.64 1.59 2kjcA15 LEU 82 HB3 0.01 -0.13 0.13 -0.04 1.64 1.61 2kjcA15 LEU 82 HG 0.01 0.06 0.03 -0.04 1.64 1.70 2kjcA15 LEU 82 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 2kjcA15 LEU 82 HD23 0.01 0.00 -0.16 -0.04 0.89 0.71 2kjcA15 ASP 83 H 0.02 0.04 0.19 -0.55 8.40 8.11 2kjcA15 ASP 83 HA 0.02 0.16 0.45 -0.75 4.63 4.51 2kjcA15 ASP 83 HB2 0.04 -0.15 0.21 -0.04 2.71 2.76 2kjcA15 ASP 83 HB3 0.04 0.11 0.01 -0.04 2.70 2.82 2kjcA15 ASP 84 H 0.02 0.03 0.14 -0.55 8.40 8.04 2kjcA15 ASP 84 HA -0.03 0.23 0.42 -0.75 4.63 4.49 2kjcA15 ASP 84 HB2 0.01 0.18 -0.31 -0.04 2.71 2.55 2kjcA15 ASP 84 HB3 0.00 -0.02 -0.13 -0.04 2.70 2.52 2kjcA15 ILE 85 H -0.19 0.26 0.08 -0.55 8.25 7.85 2kjcA15 ILE 85 HA -0.11 0.03 0.53 -0.75 4.18 3.87 2kjcA15 ILE 85 HB -0.30 0.05 0.25 -0.04 1.89 1.85 2kjcA15 ILE 85 HG12 -0.12 -0.01 0.12 -0.04 1.49 1.44 2kjcA15 ILE 85 HG13 -0.09 0.07 0.06 -0.04 1.21 1.21 2kjcA15 ILE 85 HG23 -0.10 0.01 0.04 -0.04 0.93 0.85 2kjcA15 ILE 85 HD13 -0.06 -0.01 -0.08 -0.04 0.88 0.69 2kjcA15 HIS 86 H -0.03 0.29 0.32 -0.55 8.41 8.44 2kjcA15 HIS 86 HA -0.01 0.17 0.61 -0.75 4.63 4.64 2kjcA15 HIS 86 HB2 -0.01 -0.06 -0.15 -0.04 3.26 3.00 2kjcA15 HIS 86 HB3 -0.02 0.05 -0.02 -0.04 3.20 3.16 2kjcA15 HIS 86 HD2 -0.01 -0.02 -0.18 -0.04 6.97 6.71 2kjcA15 HIS 86 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.70 2kjcA15 VAL 87 H 0.05 0.15 0.29 -0.55 8.24 8.18 2kjcA15 VAL 87 HA 0.02 0.20 0.61 -0.75 4.13 4.21 2kjcA15 VAL 87 HB 0.01 -0.00 0.17 -0.04 2.12 2.26 2kjcA15 VAL 87 HG13 -0.00 0.04 -0.01 -0.04 0.97 0.96 2kjcA15 VAL 87 HG23 0.03 -0.01 0.10 -0.04 0.95 1.03 2kjcA15 ALA 88 H 0.00 0.02 0.06 -0.55 8.40 7.94 2kjcA15 ALA 88 HA -0.00 0.18 0.41 -0.75 4.34 4.17 2kjcA15 ALA 88 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 2kjcA15 THR 89 H 0.00 0.07 -0.17 -0.55 8.28 7.63 2kjcA15 THR 89 HA -0.01 0.08 0.34 -0.75 4.39 4.05 2kjcA15 THR 89 HB -0.00 0.04 0.04 -0.04 4.32 4.35 2kjcA15 THR 89 HG23 0.04 0.01 -0.09 -0.04 1.22 1.14 2kjcA15 MET 90 H 0.02 0.15 -0.58 -0.55 8.47 7.51 2kjcA15 MET 90 HA 0.02 0.01 0.31 -0.75 4.52 4.10 2kjcA15 MET 90 HB2 0.01 0.18 0.18 -0.04 2.15 2.48 2kjcA15 MET 90 HB3 0.00 0.15 0.12 -0.04 2.03 2.26 2kjcA15 MET 90 HG2 0.00 0.01 -0.18 -0.04 2.63 2.42 2kjcA15 MET 90 HG3 0.00 -0.03 0.03 -0.04 2.56 2.52 2kjcA15 MET 90 HE3 -0.08 -0.00 -0.01 -0.04 2.10 1.97 2kjcA15 LEU 91 H 0.00 0.41 -0.28 -0.55 8.37 7.96 2kjcA15 LEU 91 HA 0.01 0.02 0.39 -0.75 4.35 4.01 2kjcA15 LEU 91 HB2 -0.00 -0.00 0.12 -0.04 1.64 1.71 2kjcA15 LEU 91 HB3 0.00 0.17 0.16 -0.04 1.64 1.93 2kjcA15 LEU 91 HG 0.00 -0.01 -0.24 -0.04 1.64 1.36 2kjcA15 LEU 91 HD13 -0.01 -0.02 0.06 -0.04 0.93 0.93 2kjcA15 LEU 91 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.79 2kjcA15 LYS 92 H 0.00 0.30 -0.23 -0.55 8.42 7.94 2kjcA15 LYS 92 HA 0.02 0.04 0.44 -0.75 4.32 4.07 2kjcA15 LYS 92 HB2 -0.02 0.02 0.20 -0.04 1.87 2.03 2kjcA15 LYS 92 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.70 2kjcA15 LYS 92 HG2 0.00 0.00 -0.02 -0.04 1.46 1.41 2kjcA15 LYS 92 HG3 -0.00 0.15 0.03 -0.04 1.46 1.60 2kjcA15 LYS 92 HD2 -0.02 -0.07 -0.05 -0.04 1.69 1.51 2kjcA15 LYS 92 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 2kjcA15 LYS 92 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.83 2kjcA15 LYS 92 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2kjcA15 GLN 93 H 0.00 0.66 0.10 -0.55 8.47 8.68 2kjcA15 GLN 93 HA 0.01 -0.02 0.33 -0.75 4.36 3.92 2kjcA15 GLN 93 HB2 0.00 -0.01 0.06 -0.04 2.15 2.15 2kjcA15 GLN 93 HB3 0.03 0.08 -0.00 -0.04 2.02 2.09 2kjcA15 GLN 93 HG2 0.03 -0.02 -0.02 -0.04 2.40 2.35 2kjcA15 GLN 93 HG3 0.06 -0.01 0.02 -0.04 2.39 2.42 2kjcA15 GLN 93 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 2kjcA15 GLN 93 HE22 -0.06 -0.00 -0.00 -0.04 7.69 7.58 2kjcA15 ALA 94 H 0.05 0.33 -0.82 -0.55 8.40 7.41 2kjcA15 ALA 94 HA 0.07 0.03 0.49 -0.75 4.34 4.19 2kjcA15 ALA 94 HB3 0.05 0.04 0.11 -0.04 1.41 1.56 2kjcA15 ILE 95 H 0.06 0.43 0.15 -0.55 8.25 8.34 2kjcA15 ILE 95 HA 0.06 0.01 0.39 -0.75 4.18 3.88 2kjcA15 ILE 95 HB 0.05 0.12 0.18 -0.04 1.89 2.20 2kjcA15 ILE 95 HG12 0.02 -0.01 0.07 -0.04 1.49 1.53 2kjcA15 ILE 95 HG13 0.03 -0.03 0.08 -0.04 1.21 1.25 2kjcA15 ILE 95 HG23 0.04 -0.02 0.07 -0.04 0.93 0.98 2kjcA15 ILE 95 HD13 0.03 0.08 0.10 -0.04 0.88 1.04 2kjcA15 HIS 96 H 0.15 0.21 -1.31 -0.55 8.41 6.92 2kjcA15 HIS 96 HA -0.00 0.00 0.47 -0.75 4.63 4.35 2kjcA15 HIS 96 HB2 -0.01 0.02 -0.10 -0.04 3.26 3.14 2kjcA15 HIS 96 HB3 -0.00 0.16 0.15 -0.04 3.20 3.46 2kjcA15 HIS 96 HD2 -0.14 0.01 -0.07 -0.04 6.97 6.73 2kjcA15 HIS 96 HE1 -0.04 0.02 -0.03 -0.04 7.75 7.66 2kjcA15 HIS 97 H 0.18 0.42 0.10 -0.55 8.41 8.57 2kjcA15 HIS 97 HA -0.12 0.02 0.30 -0.75 4.63 4.07 2kjcA15 HIS 97 HB2 0.01 -0.03 0.15 -0.04 3.26 3.36 2kjcA15 HIS 97 HB3 0.02 0.07 0.08 -0.04 3.20 3.33 2kjcA15 HIS 97 HD2 0.02 -0.03 0.04 -0.04 6.97 6.95 2kjcA15 HIS 97 HE1 0.02 -0.03 0.01 -0.04 7.75 7.71 2kjcA15 ALA 98 H 0.07 0.07 -1.08 -0.55 8.40 6.91 2kjcA15 ALA 98 HA 0.07 0.03 0.39 -0.75 4.34 4.07 2kjcA15 ALA 98 HB3 0.05 0.01 0.06 -0.04 1.41 1.48 2kjcA15 ASN 99 H -0.00 0.33 0.07 -0.55 8.53 8.38 2kjcA15 ASN 99 HA -0.01 0.04 0.48 -0.75 4.76 4.51 2kjcA15 ASN 99 HB2 0.01 -0.03 0.14 -0.04 2.88 2.96 2kjcA15 ASN 99 HB3 -0.00 -0.02 0.20 -0.04 2.79 2.92 2kjcA15 ASN 99 HD21 -0.00 0.03 0.03 -0.04 7.03 7.05 2kjcA15 ASN 99 HD22 -0.00 -0.06 -0.02 -0.04 7.74 7.61 2kjcA15 HIS 100 H -0.11 0.21 0.10 -0.55 8.41 8.07 2kjcA15 HIS 100 HA -0.38 -0.04 0.27 -0.75 4.63 3.73 2kjcA15 HIS 100 HB2 -0.33 0.08 -0.21 -0.04 3.26 2.76 2kjcA15 HIS 100 HB3 -0.22 0.12 -0.06 -0.04 3.20 3.00 2kjcA15 HIS 100 HD2 -0.14 0.08 -0.34 -0.04 6.97 6.53 2kjcA15 HIS 100 HE1 -0.04 -0.05 -0.03 -0.04 7.75 7.58 2kjcA15 PRO 101 HA -0.03 0.09 0.49 -0.51 4.44 4.47 2kjcA15 PRO 101 HB2 0.01 -0.08 -0.08 -0.04 2.28 2.09 2kjcA15 PRO 101 HB3 0.00 0.05 -0.01 -0.04 2.02 2.02 2kjcA15 PRO 101 HG2 0.05 0.03 0.04 -0.04 2.03 2.11 2kjcA15 PRO 101 HG3 0.03 0.03 0.01 -0.04 2.03 2.05 2kjcA15 PRO 101 HD2 0.01 0.09 0.12 -0.04 3.68 3.86 2kjcA15 PRO 101 HD3 -0.00 0.04 -0.04 -0.04 3.65 3.60 2kjcA15 LYS 102 H -0.06 0.15 0.18 -0.55 8.42 8.14 2kjcA15 LYS 102 HA -0.01 0.14 0.46 -0.75 4.32 4.15 2kjcA15 LYS 102 HB2 -0.04 -0.08 0.12 -0.04 1.87 1.83 2kjcA15 LYS 102 HB3 -0.04 0.01 0.02 -0.04 1.79 1.75 2kjcA15 LYS 102 HG2 -0.15 0.03 0.01 -0.04 1.46 1.32 2kjcA15 LYS 102 HG3 -0.16 0.08 0.12 -0.04 1.46 1.46 2kjcA15 LYS 102 HD2 -0.07 -0.03 0.05 -0.04 1.69 1.59 2kjcA15 LYS 102 HD3 -0.07 -0.02 0.02 -0.04 1.68 1.57 2kjcA15 LYS 102 HE2 -0.17 0.08 0.05 -0.04 2.99 2.91 2kjcA15 LYS 102 HE3 -0.09 -0.03 0.02 -0.04 2.99 2.85 2kjcA15 GLU 103 H -0.01 0.03 -0.09 -0.55 8.60 7.98 2kjcA15 GLU 103 HA 0.00 0.08 0.15 -0.75 4.29 3.77 2kjcA15 GLU 103 HB2 0.00 0.01 0.00 -0.04 2.09 2.06 2kjcA15 GLU 103 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 2kjcA15 GLU 103 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 2kjcA15 GLU 103 HG3 -0.01 -0.07 0.06 -0.04 2.34 2.28