============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 3 0.900 22.143 3.014 -17.543 -99.200 -91.000 HIS 4 0.900 22.584 -5.833 -15.398 -99.200 -91.000 HIS 5 0.900 14.363 0.521 -17.003 -99.200 -91.000 HIS 6 0.900 13.619 -7.539 -18.608 -99.200 -91.000 HIS 7 0.900 12.662 -4.117 -11.779 -99.200 -91.000 HIS 8 0.900 14.112 -13.921 -12.434 -99.200 -91.000 HIS 10 0.900 8.246 -16.290 -10.277 -99.200 -91.000 HIS 16 0.900 -5.256 -8.181 -5.711 -99.200 -91.000 HIS 18 0.900 -8.120 -3.551 -1.945 -99.200 -91.000 HIS 21 0.900 -5.421 10.518 -0.657 -99.200 -91.000 PHE 27 1.000 -6.478 7.857 -4.471 -99.200 -91.000 PHE 33 1.000 2.788 -1.655 -6.223 -99.200 -91.000 TRP 47 1.040 9.875 12.627 0.564 -99.200 -91.000 TRP6 47 1.020 11.948 12.197 -0.474 -99.200 -91.000 TYR 62 0.840 -7.014 2.412 9.721 -99.200 -91.000 PHE 81 1.000 11.689 -11.861 7.114 -99.200 -91.000 PHE 82 1.000 4.237 -6.606 9.938 -99.200 -91.000 PHE 85 1.000 -6.101 -10.301 6.005 -99.200 -91.000 PHE 88 1.000 -2.611 -6.135 6.410 -99.200 -91.000 HIS 91 0.900 -7.631 6.390 6.303 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kj6A9 MET 1 HA -0.02 -0.09 0.21 -0.75 4.52 3.86 2kj6A9 MET 1 HB2 -0.03 -0.01 0.04 -0.04 2.15 2.11 2kj6A9 MET 1 HB3 -0.08 -0.02 0.05 -0.04 2.03 1.94 2kj6A9 MET 1 HG2 -0.04 -0.01 -0.03 -0.04 2.63 2.52 2kj6A9 MET 1 HG3 -0.04 -0.01 -0.05 -0.04 2.56 2.43 2kj6A9 MET 1 HE3 0.02 -0.01 -0.10 -0.04 2.10 1.97 2kj6A9 GLY 2 H 0.01 0.13 0.09 -0.55 8.43 8.11 2kj6A9 GLY 2 HA2 -0.11 0.19 0.94 -0.51 4.01 4.52 2kj6A9 GLY 2 HA3 -0.01 0.02 0.24 -0.51 4.01 3.75 2kj6A9 HIS 3 H -0.04 0.19 0.12 -0.55 8.41 8.14 2kj6A9 HIS 3 HA 0.11 0.10 0.61 -0.75 4.63 4.70 2kj6A9 HIS 3 HB2 0.03 0.01 0.20 -0.04 3.26 3.47 2kj6A9 HIS 3 HB3 0.07 -0.01 0.01 -0.04 3.20 3.22 2kj6A9 HIS 3 HD2 0.04 0.00 -0.06 -0.04 6.97 6.91 2kj6A9 HIS 3 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 2kj6A9 HIS 4 H 0.33 0.23 0.12 -0.55 8.41 8.55 2kj6A9 HIS 4 HA 0.08 0.17 0.62 -0.75 4.63 4.75 2kj6A9 HIS 4 HB2 0.06 -0.01 0.19 -0.04 3.26 3.46 2kj6A9 HIS 4 HB3 0.06 0.03 0.18 -0.04 3.20 3.43 2kj6A9 HIS 4 HD2 0.03 0.28 -0.10 -0.04 6.97 7.14 2kj6A9 HIS 4 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.70 2kj6A9 HIS 5 H 0.20 0.50 -0.57 -0.55 8.41 7.99 2kj6A9 HIS 5 HA -0.03 0.07 0.49 -0.75 4.63 4.41 2kj6A9 HIS 5 HB2 0.01 -0.04 0.00 -0.04 3.26 3.20 2kj6A9 HIS 5 HB3 0.02 0.05 0.16 -0.04 3.20 3.38 2kj6A9 HIS 5 HD2 0.01 0.01 0.06 -0.04 6.97 7.00 2kj6A9 HIS 5 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.68 2kj6A9 HIS 6 H -0.11 0.57 -0.10 -0.55 8.41 8.23 2kj6A9 HIS 6 HA -0.25 -0.02 0.38 -0.75 4.63 3.99 2kj6A9 HIS 6 HB2 -0.05 0.19 -0.04 -0.04 3.26 3.33 2kj6A9 HIS 6 HB3 -0.03 -0.05 -0.10 -0.04 3.20 2.98 2kj6A9 HIS 6 HD2 0.03 -0.07 -0.17 -0.04 6.97 6.72 2kj6A9 HIS 6 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.68 2kj6A9 HIS 7 H -0.44 0.10 0.08 -0.55 8.41 7.61 2kj6A9 HIS 7 HA -0.02 0.12 0.55 -0.75 4.63 4.53 2kj6A9 HIS 7 HB2 -0.12 -0.01 0.00 -0.04 3.26 3.09 2kj6A9 HIS 7 HB3 -0.03 0.02 0.05 -0.04 3.20 3.20 2kj6A9 HIS 7 HD2 -0.08 0.02 0.01 -0.04 6.97 6.87 2kj6A9 HIS 7 HE1 0.01 0.02 -0.01 -0.04 7.75 7.72 2kj6A9 HIS 8 H 0.20 0.12 0.13 -0.55 8.41 8.32 2kj6A9 HIS 8 HA 0.04 0.10 0.51 -0.75 4.63 4.52 2kj6A9 HIS 8 HB2 0.05 0.04 0.13 -0.04 3.26 3.44 2kj6A9 HIS 8 HB3 0.04 -0.04 0.14 -0.04 3.20 3.30 2kj6A9 HIS 8 HD2 0.06 0.02 0.00 -0.04 6.97 7.00 2kj6A9 HIS 8 HE1 -0.06 0.00 -0.06 -0.04 7.75 7.59 2kj6A9 SER 9 H -0.16 0.20 0.17 -0.55 8.46 8.13 2kj6A9 SER 9 HA -0.06 -0.03 0.29 -0.75 4.49 3.93 2kj6A9 SER 9 HB2 -0.05 -0.00 0.09 -0.04 3.95 3.94 2kj6A9 SER 9 HB3 -0.06 0.06 0.11 -0.04 3.93 4.00 2kj6A9 HIS 10 H 0.03 0.29 0.37 -0.55 8.41 8.55 2kj6A9 HIS 10 HA -0.05 0.11 0.37 -0.75 4.63 4.32 2kj6A9 HIS 10 HB2 -0.04 0.08 -0.20 -0.04 3.26 3.06 2kj6A9 HIS 10 HB3 0.05 0.01 0.07 -0.04 3.20 3.29 2kj6A9 HIS 10 HD2 0.03 -0.02 0.13 -0.04 6.97 7.06 2kj6A9 HIS 10 HE1 0.01 0.01 0.04 -0.04 7.75 7.77 2kj6A9 GLY 11 H -0.03 0.10 0.09 -0.55 8.43 8.05 2kj6A9 GLY 11 HA2 -0.02 0.19 0.69 -0.51 4.01 4.36 2kj6A9 GLY 11 HA3 -0.03 0.03 0.38 -0.51 4.01 3.88 2kj6A9 ASP 12 H -0.20 0.23 -0.79 -0.55 8.40 7.09 2kj6A9 ASP 12 HA -0.09 0.11 0.44 -0.75 4.63 4.33 2kj6A9 ASP 12 HB2 -0.11 0.03 -0.02 -0.04 2.71 2.57 2kj6A9 ASP 12 HB3 -0.16 -0.02 -0.03 -0.04 2.70 2.45 2kj6A9 ASP 13 H -0.13 0.09 -0.02 -0.55 8.40 7.80 2kj6A9 ASP 13 HA -0.08 0.19 0.82 -0.75 4.63 4.81 2kj6A9 ASP 13 HB2 -0.06 0.01 0.02 -0.04 2.71 2.64 2kj6A9 ASP 13 HB3 -0.04 -0.03 0.10 -0.04 2.70 2.70 2kj6A9 SER 14 H -0.12 0.31 0.14 -0.55 8.46 8.24 2kj6A9 SER 14 HA -0.06 0.02 0.48 -0.75 4.49 4.17 2kj6A9 SER 14 HB2 -0.20 0.03 -0.27 -0.04 3.95 3.47 2kj6A9 SER 14 HB3 -0.13 -0.05 -0.49 -0.04 3.93 3.22 2kj6A9 VAL 15 H -0.05 0.52 0.24 -0.55 8.24 8.41 2kj6A9 VAL 15 HA -0.14 0.20 0.83 -0.75 4.13 4.25 2kj6A9 VAL 15 HB 0.00 0.15 0.02 -0.04 2.12 2.25 2kj6A9 VAL 15 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.87 2kj6A9 VAL 15 HG23 0.07 0.04 -0.02 -0.04 0.95 1.00 2kj6A9 HIS 16 H -0.03 0.48 0.26 -0.55 8.41 8.57 2kj6A9 HIS 16 HA -0.15 0.19 0.68 -0.75 4.63 4.60 2kj6A9 HIS 16 HB2 -0.09 0.01 0.14 -0.04 3.26 3.29 2kj6A9 HIS 16 HB3 -0.38 -0.02 -0.05 -0.04 3.20 2.70 2kj6A9 HIS 16 HD2 -0.13 -0.02 -0.23 -0.04 6.97 6.55 2kj6A9 HIS 16 HE1 -0.05 -0.00 -0.01 -0.04 7.75 7.64 2kj6A9 LEU 17 H -0.02 0.74 0.24 -0.55 8.37 8.79 2kj6A9 LEU 17 HA 0.08 0.06 0.62 -0.75 4.35 4.36 2kj6A9 LEU 17 HB2 0.17 0.07 0.24 -0.04 1.64 2.08 2kj6A9 LEU 17 HB3 0.14 -0.04 0.01 -0.04 1.64 1.71 2kj6A9 LEU 17 HG 0.14 0.08 -0.01 -0.04 1.64 1.80 2kj6A9 LEU 17 HD13 0.19 -0.01 -0.05 -0.04 0.93 1.01 2kj6A9 LEU 17 HD23 0.17 -0.03 -0.06 -0.04 0.89 0.93 2kj6A9 HIS 18 H 0.17 0.48 0.14 -0.55 8.41 8.66 2kj6A9 HIS 18 HA 0.05 0.23 0.70 -0.75 4.63 4.85 2kj6A9 HIS 18 HB2 0.10 -0.04 0.11 -0.04 3.26 3.39 2kj6A9 HIS 18 HB3 0.05 0.01 -0.07 -0.04 3.20 3.14 2kj6A9 HIS 18 HD2 0.08 0.25 0.02 -0.04 6.97 7.27 2kj6A9 HIS 18 HE1 -0.07 -0.03 -0.08 -0.04 7.75 7.54 2kj6A9 ILE 19 H 0.05 0.79 0.33 -0.55 8.25 8.87 2kj6A9 ILE 19 HA 0.14 0.06 0.58 -0.75 4.18 4.21 2kj6A9 ILE 19 HB -0.04 -0.11 0.22 -0.04 1.89 1.93 2kj6A9 ILE 19 HG12 0.12 -0.06 -0.00 -0.04 1.49 1.52 2kj6A9 ILE 19 HG13 0.09 0.19 0.10 -0.04 1.21 1.55 2kj6A9 ILE 19 HG23 0.23 0.00 -0.12 -0.04 0.93 1.01 2kj6A9 ILE 19 HD13 0.14 -0.02 -0.01 -0.04 0.88 0.95 2kj6A9 THR 20 H 0.20 0.68 0.25 -0.55 8.28 8.87 2kj6A9 THR 20 HA 0.17 0.40 1.08 -0.75 4.39 5.29 2kj6A9 THR 20 HB 0.38 -0.11 -0.04 -0.04 4.32 4.51 2kj6A9 THR 20 HG23 0.24 0.07 -0.03 -0.04 1.22 1.46 2kj6A9 HIS 21 H 0.41 0.52 0.24 -0.55 8.41 9.03 2kj6A9 HIS 21 HA 0.06 0.11 0.68 -0.75 4.63 4.73 2kj6A9 HIS 21 HB2 0.37 0.17 0.20 -0.04 3.26 3.96 2kj6A9 HIS 21 HB3 0.08 -0.22 -0.06 -0.04 3.20 2.96 2kj6A9 HIS 21 HD2 -0.22 -0.06 0.08 -0.04 6.97 6.73 2kj6A9 HIS 21 HE1 -0.11 0.03 -0.04 -0.04 7.75 7.59 2kj6A9 ALA 22 H -0.21 0.09 0.25 -0.55 8.40 7.98 2kj6A9 ALA 22 HA 0.12 0.23 0.75 -0.75 4.34 4.69 2kj6A9 ALA 22 HB3 -0.17 -0.04 0.09 -0.04 1.41 1.25 2kj6A9 ASN 23 H -0.20 -0.04 0.13 -0.55 8.53 7.87 2kj6A9 ASN 23 HA -0.02 0.18 0.63 -0.75 4.76 4.80 2kj6A9 ASN 23 HB2 -0.13 0.08 0.15 -0.04 2.88 2.94 2kj6A9 ASN 23 HB3 -0.14 -0.12 0.19 -0.04 2.79 2.67 2kj6A9 ASN 23 HD21 -0.06 0.06 0.02 -0.04 7.03 7.01 2kj6A9 ASN 23 HD22 -0.03 -0.00 -0.00 -0.04 7.74 7.67 2kj6A9 LEU 24 H 0.04 0.07 -0.01 -0.55 8.37 7.92 2kj6A9 LEU 24 HA 0.10 0.15 0.73 -0.75 4.35 4.58 2kj6A9 LEU 24 HB2 0.25 0.00 0.20 -0.04 1.64 2.05 2kj6A9 LEU 24 HB3 0.17 -0.02 0.06 -0.04 1.64 1.80 2kj6A9 LEU 24 HG 0.06 -0.03 0.01 -0.04 1.64 1.63 2kj6A9 LEU 24 HD13 0.03 0.02 0.01 -0.04 0.93 0.94 2kj6A9 LEU 24 HD23 0.05 0.03 -0.04 -0.04 0.89 0.89 2kj6A9 LYS 25 H 0.11 0.33 0.02 -0.55 8.42 8.33 2kj6A9 LYS 25 HA 0.18 0.28 0.22 -0.75 4.32 4.25 2kj6A9 LYS 25 HB2 0.10 0.11 0.02 -0.04 1.87 2.06 2kj6A9 LYS 25 HB3 0.08 -0.06 0.02 -0.04 1.79 1.79 2kj6A9 LYS 25 HG2 0.09 -0.01 -0.07 -0.04 1.46 1.42 2kj6A9 LYS 25 HG3 0.12 0.07 0.02 -0.04 1.46 1.63 2kj6A9 LYS 25 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.65 2kj6A9 LYS 25 HD3 0.06 0.02 -0.01 -0.04 1.68 1.71 2kj6A9 LYS 25 HE2 0.05 -0.03 -0.06 -0.04 2.99 2.92 2kj6A9 LYS 25 HE3 0.04 -0.01 -0.09 -0.04 2.99 2.89 2kj6A9 SER 26 H 0.12 0.01 -0.24 -0.55 8.46 7.80 2kj6A9 SER 26 HA 0.07 0.12 0.38 -0.75 4.49 4.31 2kj6A9 SER 26 HB2 0.10 -0.02 -0.05 -0.04 3.95 3.93 2kj6A9 SER 26 HB3 0.06 0.03 0.06 -0.04 3.93 4.04 2kj6A9 PHE 27 H 0.26 0.21 -0.71 -0.55 8.34 7.55 2kj6A9 PHE 27 HA 0.02 0.03 0.52 -0.75 4.62 4.44 2kj6A9 PHE 27 HB2 0.04 -0.09 0.07 -0.04 3.15 3.12 2kj6A9 PHE 27 HB3 0.07 0.13 0.23 -0.04 3.06 3.45 2kj6A9 PHE 27 HD2 -0.12 -0.05 -0.07 -0.04 7.28 7.01 2kj6A9 PHE 27 HE2 -0.14 -0.01 -0.11 -0.04 7.38 7.07 2kj6A9 PHE 27 HZ -0.10 -0.00 -0.07 -0.04 7.32 7.10 2kj6A9 SER 28 H -0.25 0.23 0.20 -0.55 8.46 8.09 2kj6A9 SER 28 HA -0.19 0.51 0.90 -0.75 4.49 4.96 2kj6A9 SER 28 HB2 -0.05 -0.04 0.09 -0.04 3.95 3.91 2kj6A9 SER 28 HB3 -0.01 -0.06 -0.07 -0.04 3.93 3.76 2kj6A9 ALA 29 H -0.26 0.66 0.20 -0.55 8.40 8.45 2kj6A9 ALA 29 HA -0.17 0.17 0.99 -0.75 4.34 4.57 2kj6A9 ALA 29 HB3 -0.24 -0.00 0.03 -0.04 1.41 1.15 2kj6A9 ASP 30 H -0.04 0.21 0.09 -0.55 8.40 8.10 2kj6A9 ASP 30 HA -0.13 0.14 0.64 -0.75 4.63 4.52 2kj6A9 ASP 30 HB2 0.06 0.02 0.02 -0.04 2.71 2.77 2kj6A9 ASP 30 HB3 -0.02 -0.01 0.17 -0.04 2.70 2.80 2kj6A9 ALA 31 H -0.08 0.76 0.22 -0.55 8.40 8.76 2kj6A9 ALA 31 HA -0.15 0.14 0.92 -0.75 4.34 4.49 2kj6A9 ALA 31 HB3 0.07 0.00 0.02 -0.04 1.41 1.46 2kj6A9 ARG 32 H -0.29 0.19 0.11 -0.55 8.46 7.91 2kj6A9 ARG 32 HA -0.27 0.44 0.83 -0.75 4.34 4.59 2kj6A9 ARG 32 HB2 -0.27 0.00 -0.12 -0.04 1.90 1.47 2kj6A9 ARG 32 HB3 -0.23 0.00 -0.07 -0.04 1.80 1.46 2kj6A9 ARG 32 HG2 -0.17 -0.00 0.10 -0.04 1.67 1.56 2kj6A9 ARG 32 HG3 -0.29 -0.03 0.15 -0.04 1.67 1.47 2kj6A9 ARG 32 HD2 -0.07 0.01 -0.02 -0.04 3.22 3.09 2kj6A9 ARG 32 HD3 -0.10 -0.02 0.01 -0.04 3.22 3.08 2kj6A9 PHE 33 H -0.05 0.58 0.31 -0.55 8.34 8.63 2kj6A9 PHE 33 HA -0.05 0.15 0.79 -0.75 4.62 4.76 2kj6A9 PHE 33 HB2 -0.02 -0.01 0.02 -0.04 3.15 3.10 2kj6A9 PHE 33 HB3 -0.02 -0.00 0.04 -0.04 3.06 3.04 2kj6A9 PHE 33 HD2 -0.02 -0.01 -0.05 -0.04 7.28 7.16 2kj6A9 PHE 33 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 2kj6A9 PHE 33 HZ 0.01 0.00 -0.05 -0.04 7.32 7.25 2kj6A9 SER 34 H 0.12 0.15 0.16 -0.55 8.46 8.34 2kj6A9 SER 34 HA 0.02 0.19 0.68 -0.75 4.49 4.62 2kj6A9 SER 34 HB2 0.04 -0.07 0.16 -0.04 3.95 4.04 2kj6A9 SER 34 HB3 0.04 -0.00 0.15 -0.04 3.93 4.07 2kj6A9 PRO 35 HA 0.08 0.11 0.35 -0.51 4.44 4.48 2kj6A9 PRO 35 HB2 0.09 -0.07 0.06 -0.04 2.28 2.32 2kj6A9 PRO 35 HB3 0.08 0.07 0.05 -0.04 2.02 2.17 2kj6A9 PRO 35 HG2 0.06 0.06 0.01 -0.04 2.03 2.11 2kj6A9 PRO 35 HG3 0.04 0.11 0.03 -0.04 2.03 2.17 2kj6A9 PRO 35 HD2 0.03 0.18 0.23 -0.04 3.68 4.08 2kj6A9 PRO 35 HD3 0.02 0.13 0.19 -0.04 3.65 3.95 2kj6A9 GLN 36 H 0.05 0.08 -0.70 -0.55 8.47 7.35 2kj6A9 GLN 36 HA 0.04 0.09 0.53 -0.75 4.36 4.26 2kj6A9 GLN 36 HB2 0.02 0.00 -0.02 -0.04 2.15 2.11 2kj6A9 GLN 36 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 2kj6A9 GLN 36 HG2 0.03 0.04 -0.02 -0.04 2.40 2.41 2kj6A9 GLN 36 HG3 0.05 -0.07 -0.04 -0.04 2.39 2.28 2kj6A9 GLN 36 HE21 0.06 -0.01 -0.00 -0.04 6.97 6.98 2kj6A9 GLN 36 HE22 0.08 0.04 0.01 -0.04 7.69 7.77 2kj6A9 MET 37 H 0.03 0.43 -0.22 -0.55 8.47 8.17 2kj6A9 MET 37 HA -0.03 0.10 0.64 -0.75 4.52 4.48 2kj6A9 MET 37 HB2 -0.01 -0.04 0.07 -0.04 2.15 2.13 2kj6A9 MET 37 HB3 -0.01 0.07 0.04 -0.04 2.03 2.08 2kj6A9 MET 37 HG2 -0.14 0.15 -0.06 -0.04 2.63 2.53 2kj6A9 MET 37 HG3 -0.10 -0.04 0.07 -0.04 2.56 2.44 2kj6A9 MET 37 HE3 -0.34 -0.00 -0.13 -0.04 2.10 1.58 2kj6A9 SER 38 H -0.05 0.10 0.15 -0.55 8.46 8.12 2kj6A9 SER 38 HA -0.01 0.27 0.81 -0.75 4.49 4.81 2kj6A9 SER 38 HB2 -0.04 0.12 -0.05 -0.04 3.95 3.94 2kj6A9 SER 38 HB3 -0.02 0.11 -0.43 -0.04 3.93 3.55 2kj6A9 VAL 39 H -0.06 0.40 0.23 -0.55 8.24 8.26 2kj6A9 VAL 39 HA -0.06 0.07 0.50 -0.75 4.13 3.90 2kj6A9 VAL 39 HB -0.08 0.03 0.20 -0.04 2.12 2.23 2kj6A9 VAL 39 HG13 -0.05 0.00 -0.03 -0.04 0.97 0.86 2kj6A9 VAL 39 HG23 -0.06 0.02 0.06 -0.04 0.95 0.93 2kj6A9 GLU 40 H -0.06 0.68 0.02 -0.55 8.60 8.69 2kj6A9 GLU 40 HA -0.07 0.06 0.33 -0.75 4.29 3.86 2kj6A9 GLU 40 HB2 -0.07 0.00 -0.09 -0.04 2.09 1.89 2kj6A9 GLU 40 HB3 -0.06 -0.02 0.05 -0.04 1.99 1.93 2kj6A9 GLU 40 HG2 -0.06 0.01 -0.25 -0.04 2.34 1.99 2kj6A9 GLU 40 HG3 -0.09 0.00 -0.03 -0.04 2.34 2.18 2kj6A9 ALA 41 H -0.06 0.15 -0.41 -0.55 8.40 7.53 2kj6A9 ALA 41 HA -0.04 0.08 0.35 -0.75 4.34 3.97 2kj6A9 ALA 41 HB3 -0.08 0.04 0.08 -0.04 1.41 1.42 2kj6A9 VAL 42 H -0.10 0.27 -0.32 -0.55 8.24 7.54 2kj6A9 VAL 42 HA -0.13 0.08 0.53 -0.75 4.13 3.85 2kj6A9 VAL 42 HB -0.07 0.11 0.14 -0.04 2.12 2.26 2kj6A9 VAL 42 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.80 2kj6A9 VAL 42 HG23 -0.28 0.05 -0.00 -0.04 0.95 0.68 2kj6A9 LYS 43 H -0.03 0.63 -0.06 -0.55 8.42 8.40 2kj6A9 LYS 43 HA 0.04 0.02 0.34 -0.75 4.32 3.96 2kj6A9 LYS 43 HB2 -0.04 0.10 0.14 -0.04 1.87 2.03 2kj6A9 LYS 43 HB3 -0.01 -0.02 0.02 -0.04 1.79 1.74 2kj6A9 LYS 43 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 2kj6A9 LYS 43 HG3 -0.03 0.09 0.01 -0.04 1.46 1.49 2kj6A9 LYS 43 HD2 -0.05 -0.02 -0.07 -0.04 1.69 1.50 2kj6A9 LYS 43 HD3 -0.06 -0.09 -0.23 -0.04 1.68 1.25 2kj6A9 LYS 43 HE2 -0.09 -0.01 -0.02 -0.04 2.99 2.83 2kj6A9 LYS 43 HE3 -0.05 0.10 0.01 -0.04 2.99 3.02 2kj6A9 GLU 44 H 0.02 0.38 -0.43 -0.55 8.60 8.03 2kj6A9 GLU 44 HA 0.25 0.01 0.42 -0.75 4.29 4.21 2kj6A9 GLU 44 HB2 0.06 0.01 0.11 -0.04 2.09 2.23 2kj6A9 GLU 44 HB3 0.06 0.22 0.12 -0.04 1.99 2.35 2kj6A9 GLU 44 HG2 0.19 -0.02 -0.27 -0.04 2.34 2.20 2kj6A9 GLU 44 HG3 0.22 -0.03 0.01 -0.04 2.34 2.51 2kj6A9 LYS 45 H 0.06 0.36 -0.27 -0.55 8.42 8.02 2kj6A9 LYS 45 HA 0.07 0.04 0.23 -0.75 4.32 3.91 2kj6A9 LYS 45 HB2 0.04 0.11 0.10 -0.04 1.87 2.08 2kj6A9 LYS 45 HB3 0.05 -0.01 0.03 -0.04 1.79 1.82 2kj6A9 LYS 45 HG2 0.04 -0.04 0.02 -0.04 1.46 1.44 2kj6A9 LYS 45 HG3 0.01 0.15 0.14 -0.04 1.46 1.72 2kj6A9 LYS 45 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2kj6A9 LYS 45 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 2kj6A9 LYS 45 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 2kj6A9 LYS 45 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.99 2kj6A9 LEU 46 H 0.09 0.29 -0.24 -0.55 8.37 7.96 2kj6A9 LEU 46 HA 0.05 0.10 0.52 -0.75 4.35 4.27 2kj6A9 LEU 46 HB2 0.10 0.06 0.08 -0.04 1.64 1.84 2kj6A9 LEU 46 HB3 0.08 -0.02 0.01 -0.04 1.64 1.67 2kj6A9 LEU 46 HG 0.06 0.11 -0.01 -0.04 1.64 1.76 2kj6A9 LEU 46 HD13 0.07 -0.02 -0.09 -0.04 0.93 0.86 2kj6A9 LEU 46 HD23 0.07 -0.00 -0.07 -0.04 0.89 0.85 2kj6A9 TRP 47 H 0.26 0.58 -0.14 -0.55 7.97 8.13 2kj6A9 TRP 47 HA -0.01 0.01 0.45 -0.75 4.62 4.33 2kj6A9 TRP 47 HB2 -0.01 -0.00 0.11 -0.04 3.23 3.29 2kj6A9 TRP 47 HB3 -0.01 0.12 0.26 -0.04 3.23 3.56 2kj6A9 TRP 47 HD1 -0.01 0.10 0.02 -0.04 7.22 7.29 2kj6A9 TRP 47 HE1 -0.01 -0.00 -0.07 -0.04 10.20 10.08 2kj6A9 TRP 47 HE3 -0.01 0.08 0.09 -0.04 7.59 7.71 2kj6A9 TRP 47 HZ2 -0.01 -0.01 -0.04 -0.04 7.44 7.34 2kj6A9 TRP 47 HZ3 -0.00 -0.01 -0.00 -0.04 7.13 7.08 2kj6A9 TRP 47 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.12 2kj6A9 LYS 48 H 0.09 0.69 0.04 -0.55 8.42 8.69 2kj6A9 LYS 48 HA -0.91 0.02 0.29 -0.75 4.32 2.97 2kj6A9 LYS 48 HB2 -0.30 -0.01 0.09 -0.04 1.87 1.61 2kj6A9 LYS 48 HB3 -0.39 -0.05 0.09 -0.04 1.79 1.40 2kj6A9 LYS 48 HG2 0.06 0.37 0.05 -0.04 1.46 1.91 2kj6A9 LYS 48 HG3 -0.06 0.05 -0.21 -0.04 1.46 1.21 2kj6A9 LYS 48 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 2kj6A9 LYS 48 HD3 0.09 -0.05 -0.05 -0.04 1.68 1.63 2kj6A9 LYS 48 HE2 0.08 -0.05 -0.21 -0.04 2.99 2.76 2kj6A9 LYS 48 HE3 0.03 0.03 -0.07 -0.04 2.99 2.93 2kj6A9 LYS 49 H -0.08 0.12 -0.90 -0.55 8.42 7.00 2kj6A9 LYS 49 HA -0.08 0.07 0.64 -0.75 4.32 4.20 2kj6A9 LYS 49 HB2 -0.01 0.13 0.14 -0.04 1.87 2.08 2kj6A9 LYS 49 HB3 -0.02 0.16 0.12 -0.04 1.79 2.01 2kj6A9 LYS 49 HG2 -0.03 0.01 -0.15 -0.04 1.46 1.24 2kj6A9 LYS 49 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.40 2kj6A9 LYS 49 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2kj6A9 LYS 49 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.64 2kj6A9 LYS 49 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 2kj6A9 LYS 49 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2kj6A9 CYS 50 H -0.14 0.32 -0.15 -0.55 8.50 7.99 2kj6A9 CYS 50 HA -0.07 0.15 0.61 -0.75 4.58 4.52 2kj6A9 CYS 50 HB2 -0.03 -0.11 0.20 -0.04 2.97 2.99 2kj6A9 CYS 50 HB3 -0.03 -0.04 0.01 -0.04 2.97 2.87 2kj6A9 GLY 51 H -0.30 0.66 0.27 -0.55 8.43 8.51 2kj6A9 GLY 51 HA2 -0.37 -0.01 0.29 -0.51 4.01 3.42 2kj6A9 GLY 51 HA3 -0.17 0.14 0.74 -0.51 4.01 4.21 2kj6A9 THR 52 H -0.03 0.09 0.05 -0.55 8.28 7.85 2kj6A9 THR 52 HA 0.03 0.17 0.73 -0.75 4.39 4.57 2kj6A9 THR 52 HB 0.06 0.01 -0.01 -0.04 4.32 4.35 2kj6A9 THR 52 HG23 0.03 0.02 0.01 -0.04 1.22 1.25 2kj6A9 SER 53 H 0.06 0.14 0.12 -0.55 8.46 8.24 2kj6A9 SER 53 HA 0.12 0.10 0.49 -0.75 4.49 4.44 2kj6A9 SER 53 HB2 0.04 -0.06 0.11 -0.04 3.95 4.00 2kj6A9 SER 53 HB3 0.04 -0.03 0.10 -0.04 3.93 4.00 2kj6A9 VAL 54 H 0.05 0.17 0.20 -0.55 8.24 8.11 2kj6A9 VAL 54 HA 0.05 0.16 0.36 -0.75 4.13 3.95 2kj6A9 VAL 54 HB -0.23 0.05 0.14 -0.04 2.12 2.03 2kj6A9 VAL 54 HG13 -0.09 -0.00 -0.02 -0.04 0.97 0.81 2kj6A9 VAL 54 HG23 -0.15 0.02 0.04 -0.04 0.95 0.81 2kj6A9 ASN 55 H 0.00 0.00 -0.27 -0.55 8.53 7.72 2kj6A9 ASN 55 HA -0.02 0.18 0.46 -0.75 4.76 4.62 2kj6A9 ASN 55 HB2 -0.02 -0.01 0.04 -0.04 2.88 2.85 2kj6A9 ASN 55 HB3 -0.00 -0.03 -0.02 -0.04 2.79 2.70 2kj6A9 ASN 55 HD21 -0.00 -0.01 -0.24 -0.04 7.03 6.73 2kj6A9 ASN 55 HD22 -0.01 0.01 -0.07 -0.04 7.74 7.63 2kj6A9 SER 56 H 0.02 0.10 -0.43 -0.55 8.46 7.61 2kj6A9 SER 56 HA 0.00 0.08 0.46 -0.75 4.49 4.28 2kj6A9 SER 56 HB2 0.03 0.18 0.03 -0.04 3.95 4.15 2kj6A9 SER 56 HB3 0.01 -0.05 0.08 -0.04 3.93 3.92 2kj6A9 MET 57 H 0.02 0.17 -0.54 -0.55 8.47 7.58 2kj6A9 MET 57 HA 0.01 0.15 0.76 -0.75 4.52 4.68 2kj6A9 MET 57 HB2 0.07 -0.01 -0.01 -0.04 2.15 2.15 2kj6A9 MET 57 HB3 0.05 0.06 0.17 -0.04 2.03 2.26 2kj6A9 MET 57 HG2 0.03 -0.02 -0.17 -0.04 2.63 2.42 2kj6A9 MET 57 HG3 0.04 0.01 -0.07 -0.04 2.56 2.51 2kj6A9 MET 57 HE3 0.07 0.01 0.04 -0.04 2.10 2.19 2kj6A9 ALA 58 H -0.02 0.35 0.07 -0.55 8.40 8.26 2kj6A9 ALA 58 HA -0.03 0.14 0.72 -0.75 4.34 4.42 2kj6A9 ALA 58 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 2kj6A9 LEU 59 H -0.04 0.23 0.15 -0.55 8.37 8.15 2kj6A9 LEU 59 HA -0.03 0.24 0.91 -0.75 4.35 4.72 2kj6A9 LEU 59 HB2 -0.01 0.06 -0.16 -0.04 1.64 1.48 2kj6A9 LEU 59 HB3 -0.04 -0.04 0.06 -0.04 1.64 1.58 2kj6A9 LEU 59 HG 0.02 0.05 -0.27 -0.04 1.64 1.40 2kj6A9 LEU 59 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 2kj6A9 LEU 59 HD23 -0.02 -0.01 -0.45 -0.04 0.89 0.37 2kj6A9 GLU 60 H -0.07 0.82 0.17 -0.55 8.60 8.97 2kj6A9 GLU 60 HA -0.24 0.12 0.90 -0.75 4.29 4.32 2kj6A9 GLU 60 HB2 -0.45 0.04 0.24 -0.04 2.09 1.88 2kj6A9 GLU 60 HB3 -1.19 -0.02 0.02 -0.04 1.99 0.76 2kj6A9 GLU 60 HG2 -0.05 0.06 -0.07 -0.04 2.34 2.24 2kj6A9 GLU 60 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.29 2kj6A9 LEU 61 H -0.19 0.25 0.05 -0.55 8.37 7.95 2kj6A9 LEU 61 HA -0.05 0.11 0.53 -0.75 4.35 4.19 2kj6A9 LEU 61 HB2 -0.14 0.04 0.05 -0.04 1.64 1.55 2kj6A9 LEU 61 HB3 -0.18 -0.05 0.21 -0.04 1.64 1.57 2kj6A9 LEU 61 HG -0.51 -0.04 -0.17 -0.04 1.64 0.88 2kj6A9 LEU 61 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.79 2kj6A9 LEU 61 HD23 -0.31 -0.01 -0.04 -0.04 0.89 0.48 2kj6A9 TYR 62 H 0.12 0.66 0.30 -0.55 8.29 8.81 2kj6A9 TYR 62 HA 0.02 0.06 0.60 -0.75 4.56 4.49 2kj6A9 TYR 62 HB2 0.08 0.21 0.24 -0.04 3.06 3.55 2kj6A9 TYR 62 HB3 0.04 0.01 -0.11 -0.04 2.98 2.88 2kj6A9 TYR 62 HD2 -0.05 0.02 -0.25 -0.04 7.15 6.82 2kj6A9 TYR 62 HE2 -0.13 -0.10 -0.03 -0.04 6.85 6.55 2kj6A9 ASP 63 H 0.18 0.18 0.31 -0.55 8.40 8.51 2kj6A9 ASP 63 HA 0.30 0.11 0.84 -0.75 4.63 5.12 2kj6A9 ASP 63 HB2 0.18 0.00 0.14 -0.04 2.71 2.99 2kj6A9 ASP 63 HB3 0.05 0.05 0.14 -0.04 2.70 2.91 2kj6A9 ASP 64 H 0.08 0.17 0.03 -0.55 8.40 8.13 2kj6A9 ASP 64 HA -0.01 0.14 0.29 -0.75 4.63 4.30 2kj6A9 ASP 64 HB2 0.05 0.01 0.10 -0.04 2.71 2.83 2kj6A9 ASP 64 HB3 0.04 0.01 0.20 -0.04 2.70 2.91 2kj6A9 SER 65 H -0.03 0.63 0.01 -0.55 8.46 8.53 2kj6A9 SER 65 HA -0.03 0.21 0.78 -0.75 4.49 4.70 2kj6A9 SER 65 HB2 -0.02 -0.02 0.02 -0.04 3.95 3.89 2kj6A9 SER 65 HB3 -0.02 0.01 0.03 -0.04 3.93 3.91 2kj6A9 GLY 66 H -0.11 0.22 0.16 -0.55 8.43 8.15 2kj6A9 GLY 66 HA2 -0.24 0.04 0.33 -0.51 4.01 3.64 2kj6A9 GLY 66 HA3 -0.11 0.14 0.67 -0.51 4.01 4.20 2kj6A9 SER 67 H -0.04 0.09 0.05 -0.55 8.46 8.02 2kj6A9 SER 67 HA 0.11 0.20 0.81 -0.75 4.49 4.85 2kj6A9 SER 67 HB2 0.02 0.01 0.03 -0.04 3.95 3.97 2kj6A9 SER 67 HB3 0.03 0.00 0.01 -0.04 3.93 3.93 2kj6A9 LYS 68 H 0.21 0.14 0.16 -0.55 8.42 8.37 2kj6A9 LYS 68 HA 0.20 0.13 0.78 -0.75 4.32 4.68 2kj6A9 LYS 68 HB2 -0.07 0.03 0.14 -0.04 1.87 1.93 2kj6A9 LYS 68 HB3 -0.13 -0.03 -0.01 -0.04 1.79 1.58 2kj6A9 LYS 68 HG2 0.07 -0.04 0.15 -0.04 1.46 1.60 2kj6A9 LYS 68 HG3 0.01 -0.02 0.01 -0.04 1.46 1.41 2kj6A9 LYS 68 HD2 -0.06 0.19 0.10 -0.04 1.69 1.88 2kj6A9 LYS 68 HD3 -0.09 -0.04 0.06 -0.04 1.68 1.57 2kj6A9 LYS 68 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 2kj6A9 LYS 68 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.91 2kj6A9 VAL 69 H -0.05 0.31 0.31 -0.55 8.24 8.27 2kj6A9 VAL 69 HA -0.01 0.17 0.54 -0.75 4.13 4.07 2kj6A9 VAL 69 HB -0.05 0.03 0.16 -0.04 2.12 2.22 2kj6A9 VAL 69 HG13 -0.00 0.00 0.04 -0.04 0.97 0.96 2kj6A9 VAL 69 HG23 -0.28 0.00 -0.01 -0.04 0.95 0.63 2kj6A9 ALA 70 H -0.05 0.17 -0.23 -0.55 8.40 7.74 2kj6A9 ALA 70 HA 0.05 0.20 0.79 -0.75 4.34 4.63 2kj6A9 ALA 70 HB3 0.04 -0.00 -0.02 -0.04 1.41 1.38 2kj6A9 VAL 71 H 0.01 0.21 0.15 -0.55 8.24 8.06 2kj6A9 VAL 71 HA -0.03 0.21 0.60 -0.75 4.13 4.15 2kj6A9 VAL 71 HB -0.01 0.09 0.12 -0.04 2.12 2.28 2kj6A9 VAL 71 HG13 -0.01 -0.09 0.04 -0.04 0.97 0.87 2kj6A9 VAL 71 HG23 -0.03 0.02 0.05 -0.04 0.95 0.96 2kj6A9 LEU 72 H -0.10 0.03 -0.20 -0.55 8.37 7.56 2kj6A9 LEU 72 HA -0.22 -0.01 0.22 -0.75 4.35 3.59 2kj6A9 LEU 72 HB2 -0.13 0.01 -0.19 -0.04 1.64 1.29 2kj6A9 LEU 72 HB3 -0.10 0.28 0.04 -0.04 1.64 1.82 2kj6A9 LEU 72 HG -0.11 -0.06 0.20 -0.04 1.64 1.63 2kj6A9 LEU 72 HD13 -0.18 -0.03 -0.02 -0.04 0.93 0.66 2kj6A9 LEU 72 HD23 -0.09 0.00 0.02 -0.04 0.89 0.78 2kj6A9 SER 73 H -0.08 0.06 -0.52 -0.55 8.46 7.37 2kj6A9 SER 73 HA -0.07 0.22 0.77 -0.75 4.49 4.66 2kj6A9 SER 73 HB2 -0.04 -0.02 -0.00 -0.04 3.95 3.84 2kj6A9 SER 73 HB3 -0.04 0.04 0.14 -0.04 3.93 4.03 2kj6A9 ASP 74 H -0.17 -0.05 -0.43 -0.55 8.40 7.21 2kj6A9 ASP 74 HA -0.09 0.24 0.71 -0.75 4.63 4.74 2kj6A9 ASP 74 HB2 -0.58 -0.01 0.02 -0.04 2.71 2.11 2kj6A9 ASP 74 HB3 -0.18 0.10 0.13 -0.04 2.70 2.71 2kj6A9 ASP 75 H -0.12 0.28 -0.65 -0.55 8.40 7.36 2kj6A9 ASP 75 HA -0.15 0.08 0.31 -0.75 4.63 4.12 2kj6A9 ASP 75 HB2 -0.09 -0.10 0.06 -0.04 2.71 2.53 2kj6A9 ASP 75 HB3 -0.11 0.29 0.13 -0.04 2.70 2.96 2kj6A9 SER 76 H -0.08 0.14 -0.46 -0.55 8.46 7.52 2kj6A9 SER 76 HA -0.05 0.02 0.64 -0.75 4.49 4.34 2kj6A9 SER 76 HB2 -0.06 -0.01 0.02 -0.04 3.95 3.86 2kj6A9 SER 76 HB3 -0.04 0.07 -0.05 -0.04 3.93 3.87 2kj6A9 ARG 77 H -0.06 0.26 -0.49 -0.55 8.46 7.62 2kj6A9 ARG 77 HA 0.04 0.16 0.64 -0.75 4.34 4.43 2kj6A9 ARG 77 HB2 -0.04 0.14 0.07 -0.04 1.90 2.02 2kj6A9 ARG 77 HB3 0.17 0.09 -0.04 -0.04 1.80 1.97 2kj6A9 ARG 77 HG2 0.01 -0.18 -0.08 -0.04 1.67 1.38 2kj6A9 ARG 77 HG3 0.06 -0.03 0.03 -0.04 1.67 1.68 2kj6A9 ARG 77 HD2 0.11 -0.02 -0.02 -0.04 3.22 3.25 2kj6A9 ARG 77 HD3 0.25 0.07 -0.01 -0.04 3.22 3.49 2kj6A9 PRO 78 HA 0.04 0.13 0.19 -0.51 4.44 4.29 2kj6A9 PRO 78 HB2 0.13 -0.14 0.00 -0.04 2.28 2.23 2kj6A9 PRO 78 HB3 0.04 0.17 -0.04 -0.04 2.02 2.15 2kj6A9 PRO 78 HG2 -0.04 0.03 0.06 -0.04 2.03 2.04 2kj6A9 PRO 78 HG3 -0.01 0.10 0.04 -0.04 2.03 2.12 2kj6A9 PRO 78 HD2 0.17 0.08 0.16 -0.04 3.68 4.05 2kj6A9 PRO 78 HD3 0.03 0.20 0.23 -0.04 3.65 4.07 2kj6A9 LEU 79 H 0.08 0.55 0.19 -0.55 8.37 8.65 2kj6A9 LEU 79 HA 0.19 0.02 0.28 -0.75 4.35 4.08 2kj6A9 LEU 79 HB2 0.12 -0.01 0.17 -0.04 1.64 1.88 2kj6A9 LEU 79 HB3 0.20 -0.05 0.04 -0.04 1.64 1.79 2kj6A9 LEU 79 HG 0.06 0.25 0.15 -0.04 1.64 2.06 2kj6A9 LEU 79 HD13 0.12 -0.01 -0.06 -0.04 0.93 0.93 2kj6A9 LEU 79 HD23 0.09 -0.02 -0.00 -0.04 0.89 0.91 2kj6A9 GLY 80 H 0.14 0.81 -0.10 -0.55 8.43 8.73 2kj6A9 GLY 80 HA2 0.13 0.05 0.34 -0.51 4.01 4.03 2kj6A9 GLY 80 HA3 0.13 0.01 0.19 -0.51 4.01 3.82 2kj6A9 PHE 81 H 0.27 0.39 -0.55 -0.55 8.34 7.90 2kj6A9 PHE 81 HA 0.06 0.18 0.77 -0.75 4.62 4.88 2kj6A9 PHE 81 HB2 0.05 -0.07 -0.02 -0.04 3.15 3.07 2kj6A9 PHE 81 HB3 0.08 0.08 0.02 -0.04 3.06 3.19 2kj6A9 PHE 81 HD2 0.05 0.00 0.01 -0.04 7.28 7.30 2kj6A9 PHE 81 HE2 0.03 -0.02 0.02 -0.04 7.38 7.37 2kj6A9 PHE 81 HZ 0.02 -0.02 0.02 -0.04 7.32 7.31 2kj6A9 PHE 82 H 0.26 0.15 -0.43 -0.55 8.34 7.77 2kj6A9 PHE 82 HA -0.06 0.16 0.88 -0.75 4.62 4.84 2kj6A9 PHE 82 HB2 0.05 0.03 -0.08 -0.04 3.15 3.10 2kj6A9 PHE 82 HB3 0.07 -0.00 0.15 -0.04 3.06 3.24 2kj6A9 PHE 82 HD2 0.01 0.04 -0.01 -0.04 7.28 7.29 2kj6A9 PHE 82 HE2 -0.09 -0.03 -0.03 -0.04 7.38 7.19 2kj6A9 PHE 82 HZ -0.07 -0.07 0.02 -0.04 7.32 7.16 2kj6A9 SER 83 H 0.27 0.48 0.08 -0.55 8.46 8.75 2kj6A9 SER 83 HA 0.01 0.15 0.33 -0.75 4.49 4.22 2kj6A9 SER 83 HB2 0.08 -0.05 0.00 -0.04 3.95 3.94 2kj6A9 SER 83 HB3 -0.24 0.24 0.10 -0.04 3.93 3.98 2kj6A9 PRO 84 HA 0.13 0.02 0.46 -0.51 4.44 4.54 2kj6A9 PRO 84 HB2 0.04 0.07 0.19 -0.04 2.28 2.54 2kj6A9 PRO 84 HB3 0.07 -0.03 0.06 -0.04 2.02 2.07 2kj6A9 PRO 84 HG2 0.05 0.06 0.07 -0.04 2.03 2.17 2kj6A9 PRO 84 HG3 0.09 0.06 0.10 -0.04 2.03 2.24 2kj6A9 PRO 84 HD2 0.05 0.12 0.04 -0.04 3.68 3.85 2kj6A9 PRO 84 HD3 0.06 0.18 0.01 -0.04 3.65 3.86 2kj6A9 PHE 85 H 0.23 0.43 -0.05 -0.55 8.34 8.40 2kj6A9 PHE 85 HA -0.04 0.13 0.43 -0.75 4.62 4.39 2kj6A9 PHE 85 HB2 0.00 0.06 0.03 -0.04 3.15 3.20 2kj6A9 PHE 85 HB3 -0.64 -0.16 0.13 -0.04 3.06 2.35 2kj6A9 PHE 85 HD2 -0.34 -0.09 -0.05 -0.04 7.28 6.76 2kj6A9 PHE 85 HE2 -0.06 0.03 -0.04 -0.04 7.38 7.27 2kj6A9 PHE 85 HZ -0.02 0.03 -0.03 -0.04 7.32 7.25 2kj6A9 ASP 86 H -0.10 -0.00 -0.08 -0.55 8.40 7.68 2kj6A9 ASP 86 HA -0.15 0.12 0.42 -0.75 4.63 4.26 2kj6A9 ASP 86 HB2 -0.56 0.26 0.07 -0.04 2.71 2.43 2kj6A9 ASP 86 HB3 -0.58 -0.13 -0.14 -0.04 2.70 1.81 2kj6A9 GLY 87 H -0.07 0.10 -0.04 -0.55 8.43 7.87 2kj6A9 GLY 87 HA2 0.05 -0.09 0.29 -0.51 4.01 3.75 2kj6A9 GLY 87 HA3 0.08 0.41 0.48 -0.51 4.01 4.47 2kj6A9 PHE 88 H 0.17 0.04 0.10 -0.55 8.34 8.10 2kj6A9 PHE 88 HA 0.21 0.10 0.52 -0.75 4.62 4.70 2kj6A9 PHE 88 HB2 0.13 -0.05 -0.07 -0.04 3.15 3.12 2kj6A9 PHE 88 HB3 0.12 0.13 -0.21 -0.04 3.06 3.07 2kj6A9 PHE 88 HD2 0.08 0.02 -0.05 -0.04 7.28 7.29 2kj6A9 PHE 88 HE2 -0.05 0.09 0.03 -0.04 7.38 7.42 2kj6A9 PHE 88 HZ 0.04 0.07 0.00 -0.04 7.32 7.40 2kj6A9 ARG 89 H 0.35 0.70 0.33 -0.55 8.46 9.29 2kj6A9 ARG 89 HA 0.27 0.24 0.88 -0.75 4.34 4.97 2kj6A9 ARG 89 HB2 0.26 -0.05 0.22 -0.04 1.90 2.30 2kj6A9 ARG 89 HB3 0.21 0.07 0.05 -0.04 1.80 2.09 2kj6A9 ARG 89 HG2 0.13 0.05 0.02 -0.04 1.67 1.82 2kj6A9 ARG 89 HG3 0.17 -0.06 0.08 -0.04 1.67 1.82 2kj6A9 ARG 89 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 2kj6A9 ARG 89 HD3 0.07 -0.04 -0.05 -0.04 3.22 3.16 2kj6A9 LEU 90 H 0.21 0.39 -0.00 -0.55 8.37 8.42 2kj6A9 LEU 90 HA 0.12 0.04 0.50 -0.75 4.35 4.25 2kj6A9 LEU 90 HB2 0.14 -0.05 0.10 -0.04 1.64 1.79 2kj6A9 LEU 90 HB3 0.10 -0.00 -0.03 -0.04 1.64 1.67 2kj6A9 LEU 90 HG 0.16 0.07 -0.14 -0.04 1.64 1.69 2kj6A9 LEU 90 HD13 0.10 0.00 -0.08 -0.04 0.93 0.92 2kj6A9 LEU 90 HD23 0.11 -0.02 -0.16 -0.04 0.89 0.78 2kj6A9 HIS 91 H 0.15 0.63 0.35 -0.55 8.41 8.99 2kj6A9 HIS 91 HA 0.16 0.45 0.74 -0.75 4.63 5.22 2kj6A9 HIS 91 HB2 0.30 0.03 0.11 -0.04 3.26 3.67 2kj6A9 HIS 91 HB3 -0.09 -0.15 0.28 -0.04 3.20 3.21 2kj6A9 HIS 91 HD2 0.18 0.04 -0.25 -0.04 6.97 6.90 2kj6A9 HIS 91 HE1 0.13 -0.04 -0.08 -0.04 7.75 7.72 2kj6A9 ILE 92 H 0.11 0.64 0.32 -0.55 8.25 8.77 2kj6A9 ILE 92 HA -0.00 0.10 0.63 -0.75 4.18 4.15 2kj6A9 ILE 92 HB 0.37 -0.08 0.11 -0.04 1.89 2.25 2kj6A9 ILE 92 HG12 0.16 0.18 -0.02 -0.04 1.49 1.77 2kj6A9 ILE 92 HG13 0.18 -0.03 -0.06 -0.04 1.21 1.26 2kj6A9 ILE 92 HG23 0.08 -0.00 -0.20 -0.04 0.93 0.76 2kj6A9 ILE 92 HD13 0.07 -0.02 -0.16 -0.04 0.88 0.73 2kj6A9 ILE 93 H -0.07 0.86 0.38 -0.55 8.25 8.86 2kj6A9 ILE 93 HA -0.19 0.03 0.61 -0.75 4.18 3.88 2kj6A9 ILE 93 HB -0.05 -0.03 0.27 -0.04 1.89 2.04 2kj6A9 ILE 93 HG12 -0.05 0.11 -0.07 -0.04 1.49 1.43 2kj6A9 ILE 93 HG13 -0.01 -0.04 -0.06 -0.04 1.21 1.06 2kj6A9 ILE 93 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 2kj6A9 ILE 93 HD13 0.03 0.00 -0.12 -0.04 0.88 0.75 2kj6A9 ASP 94 H -0.20 0.12 0.19 -0.55 8.40 7.96 2kj6A9 ASP 94 HA -0.14 0.14 0.64 -0.75 4.63 4.52 2kj6A9 ASP 94 HB2 -0.17 -0.03 0.21 -0.04 2.71 2.67 2kj6A9 ASP 94 HB3 -0.17 0.15 0.12 -0.04 2.70 2.75 2kj6A9 LEU 95 H -0.05 0.66 -0.01 -0.55 8.37 8.42 2kj6A9 LEU 95 HA -0.03 0.05 0.39 -0.75 4.35 4.01 2kj6A9 LEU 95 HB2 -0.02 -0.05 0.08 -0.04 1.64 1.60 2kj6A9 LEU 95 HB3 -0.02 0.21 0.24 -0.04 1.64 2.03 2kj6A9 LEU 95 HG -0.01 -0.03 -0.14 -0.04 1.64 1.42 2kj6A9 LEU 95 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2kj6A9 LEU 95 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.84 2kj6A9 ASP 96 H -0.03 0.13 0.02 -0.55 8.40 7.97 2kj6A9 ASP 96 HA -0.01 0.12 0.61 -0.75 4.63 4.60 2kj6A9 ASP 96 HB2 -0.00 -0.06 0.09 -0.04 2.71 2.69 2kj6A9 ASP 96 HB3 -0.01 0.02 0.11 -0.04 2.70 2.77 2kj6A9 PRO 97 HA -0.03 0.13 0.18 -0.51 4.44 4.22 2kj6A9 PRO 97 HB2 -0.01 -0.01 0.07 -0.04 2.28 2.29 2kj6A9 PRO 97 HB3 -0.02 0.03 0.04 -0.04 2.02 2.03 2kj6A9 PRO 97 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 2kj6A9 PRO 97 HG3 -0.01 0.14 0.07 -0.04 2.03 2.19 2kj6A9 PRO 97 HD2 -0.01 0.04 0.14 -0.04 3.68 3.81 2kj6A9 PRO 97 HD3 -0.01 0.28 0.40 -0.04 3.65 4.27