============================================================================= 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 13.319 2.365 -11.699 -99.200 -91.000 HIS 4 0.900 5.809 3.215 -13.258 -99.200 -91.000 HIS 5 0.900 9.920 -5.036 -11.755 -99.200 -91.000 HIS 6 0.900 2.784 -2.705 -14.956 -99.200 -91.000 HIS 7 0.900 7.897 -3.862 -19.763 -99.200 -91.000 HIS 8 0.900 10.079 -10.923 -18.406 -99.200 -91.000 HIS 10 0.900 3.799 -16.544 -18.872 -99.200 -91.000 HIS 16 0.900 -6.704 -5.855 -4.992 -99.200 -91.000 HIS 18 0.900 -9.084 -2.540 -2.037 -99.200 -91.000 HIS 21 0.900 -5.521 11.321 -0.855 -99.200 -91.000 PHE 27 1.000 -6.118 8.511 -5.250 -99.200 -91.000 PHE 33 1.000 2.870 -1.655 -5.596 -99.200 -91.000 TRP 47 1.040 12.392 11.811 1.926 -99.200 -91.000 TRP6 47 1.020 14.662 11.532 1.341 -99.200 -91.000 TYR 62 0.840 -7.209 1.772 10.111 -99.200 -91.000 PHE 81 1.000 8.640 -16.269 9.800 -99.200 -91.000 PHE 82 1.000 1.180 -10.753 9.809 -99.200 -91.000 PHE 85 1.000 -6.255 -9.455 5.072 -99.200 -91.000 PHE 88 1.000 -1.129 -6.667 3.098 -99.200 -91.000 HIS 91 0.900 -8.201 6.487 6.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kj6A16 MET 1 HA -0.02 -0.05 0.13 -0.75 4.52 3.82 2kj6A16 MET 1 HB2 -0.03 0.03 -0.03 -0.04 2.15 2.07 2kj6A16 MET 1 HB3 -0.04 -0.14 0.04 -0.04 2.03 1.84 2kj6A16 MET 1 HG2 0.00 -0.02 0.02 -0.04 2.63 2.60 2kj6A16 MET 1 HG3 -0.01 0.03 0.02 -0.04 2.56 2.57 2kj6A16 MET 1 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 2kj6A16 GLY 2 H -0.11 0.02 -0.05 -0.55 8.43 7.74 2kj6A16 GLY 2 HA2 -0.29 0.00 0.30 -0.51 4.01 3.51 2kj6A16 GLY 2 HA3 -0.20 0.20 0.63 -0.51 4.01 4.13 2kj6A16 HIS 3 H -0.64 0.12 0.11 -0.55 8.41 7.46 2kj6A16 HIS 3 HA -0.13 0.12 0.72 -0.75 4.63 4.58 2kj6A16 HIS 3 HB2 0.03 0.01 -0.01 -0.04 3.26 3.25 2kj6A16 HIS 3 HB3 -0.02 0.02 0.08 -0.04 3.20 3.24 2kj6A16 HIS 3 HD2 0.08 -0.02 0.09 -0.04 6.97 7.07 2kj6A16 HIS 3 HE1 0.01 0.03 0.02 -0.04 7.75 7.76 2kj6A16 HIS 4 H 0.05 0.22 0.12 -0.55 8.41 8.26 2kj6A16 HIS 4 HA 0.14 0.17 0.87 -0.75 4.63 5.06 2kj6A16 HIS 4 HB2 0.23 -0.02 0.15 -0.04 3.26 3.58 2kj6A16 HIS 4 HB3 0.15 0.02 -0.04 -0.04 3.20 3.28 2kj6A16 HIS 4 HD2 0.05 0.00 -0.20 -0.04 6.97 6.78 2kj6A16 HIS 4 HE1 0.04 0.01 -0.02 -0.04 7.75 7.74 2kj6A16 HIS 5 H 0.17 0.24 0.00 -0.55 8.41 8.28 2kj6A16 HIS 5 HA -0.04 0.09 0.78 -0.75 4.63 4.71 2kj6A16 HIS 5 HB2 -0.08 0.01 0.06 -0.04 3.26 3.21 2kj6A16 HIS 5 HB3 -0.00 0.01 0.03 -0.04 3.20 3.19 2kj6A16 HIS 5 HD2 0.10 0.04 0.05 -0.04 6.97 7.12 2kj6A16 HIS 5 HE1 0.06 -0.00 0.05 -0.04 7.75 7.81 2kj6A16 HIS 6 H 0.00 0.29 0.10 -0.55 8.41 8.26 2kj6A16 HIS 6 HA -0.02 0.09 0.22 -0.75 4.63 4.17 2kj6A16 HIS 6 HB2 -0.04 -0.01 0.17 -0.04 3.26 3.34 2kj6A16 HIS 6 HB3 -0.09 0.14 -0.03 -0.04 3.20 3.18 2kj6A16 HIS 6 HD2 0.08 0.01 -0.38 -0.04 6.97 6.63 2kj6A16 HIS 6 HE1 -0.04 0.00 -0.01 -0.04 7.75 7.67 2kj6A16 HIS 7 H -0.33 0.12 0.07 -0.55 8.41 7.72 2kj6A16 HIS 7 HA -0.08 0.25 0.78 -0.75 4.63 4.83 2kj6A16 HIS 7 HB2 -0.04 0.03 0.23 -0.04 3.26 3.45 2kj6A16 HIS 7 HB3 -0.13 0.06 0.06 -0.04 3.20 3.14 2kj6A16 HIS 7 HD2 0.04 0.01 0.01 -0.04 6.97 6.99 2kj6A16 HIS 7 HE1 0.04 0.02 0.01 -0.04 7.75 7.78 2kj6A16 HIS 8 H 0.04 0.12 -0.39 -0.55 8.41 7.64 2kj6A16 HIS 8 HA -0.02 0.13 0.61 -0.75 4.63 4.60 2kj6A16 HIS 8 HB2 -0.03 0.13 -0.19 -0.04 3.26 3.14 2kj6A16 HIS 8 HB3 -0.07 -0.07 0.02 -0.04 3.20 3.04 2kj6A16 HIS 8 HD2 0.01 -0.02 -0.03 -0.04 6.97 6.88 2kj6A16 HIS 8 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 2kj6A16 SER 9 H -0.20 0.34 0.07 -0.55 8.46 8.13 2kj6A16 SER 9 HA -0.08 0.08 0.37 -0.75 4.49 4.11 2kj6A16 SER 9 HB2 0.05 0.28 0.01 -0.04 3.95 4.25 2kj6A16 SER 9 HB3 0.00 0.02 -0.18 -0.04 3.93 3.73 2kj6A16 HIS 10 H 0.06 0.18 0.08 -0.55 8.41 8.19 2kj6A16 HIS 10 HA -0.02 0.23 0.88 -0.75 4.63 4.96 2kj6A16 HIS 10 HB2 -0.02 -0.00 0.07 -0.04 3.26 3.27 2kj6A16 HIS 10 HB3 -0.02 0.05 0.20 -0.04 3.20 3.38 2kj6A16 HIS 10 HD2 -0.07 -0.03 -0.09 -0.04 6.97 6.73 2kj6A16 HIS 10 HE1 -0.03 0.00 -0.01 -0.04 7.75 7.68 2kj6A16 GLY 11 H 0.03 -0.08 -0.18 -0.55 8.43 7.65 2kj6A16 GLY 11 HA2 0.02 -0.03 0.34 -0.51 4.01 3.84 2kj6A16 GLY 11 HA3 0.03 0.22 0.71 -0.51 4.01 4.46 2kj6A16 ASP 12 H 0.03 0.17 0.08 -0.55 8.40 8.13 2kj6A16 ASP 12 HA 0.04 0.22 0.77 -0.75 4.63 4.90 2kj6A16 ASP 12 HB2 0.05 -0.07 -0.14 -0.04 2.71 2.52 2kj6A16 ASP 12 HB3 0.05 0.13 0.03 -0.04 2.70 2.87 2kj6A16 ASP 13 H 0.04 0.09 0.14 -0.55 8.40 8.12 2kj6A16 ASP 13 HA 0.04 0.09 0.52 -0.75 4.63 4.52 2kj6A16 ASP 13 HB2 0.06 -0.03 0.14 -0.04 2.71 2.84 2kj6A16 ASP 13 HB3 0.07 0.01 0.02 -0.04 2.70 2.76 2kj6A16 SER 14 H 0.05 0.20 0.20 -0.55 8.46 8.37 2kj6A16 SER 14 HA 0.08 0.31 0.86 -0.75 4.49 4.99 2kj6A16 SER 14 HB2 0.03 -0.03 -0.03 -0.04 3.95 3.87 2kj6A16 SER 14 HB3 0.03 -0.02 -0.12 -0.04 3.93 3.78 2kj6A16 VAL 15 H 0.14 0.79 0.20 -0.55 8.24 8.82 2kj6A16 VAL 15 HA 0.27 0.18 0.93 -0.75 4.13 4.75 2kj6A16 VAL 15 HB 0.31 -0.00 -0.02 -0.04 2.12 2.37 2kj6A16 VAL 15 HG13 0.25 -0.01 -0.06 -0.04 0.97 1.12 2kj6A16 VAL 15 HG23 0.12 0.03 -0.07 -0.04 0.95 0.99 2kj6A16 HIS 16 H 0.27 0.23 0.04 -0.55 8.41 8.40 2kj6A16 HIS 16 HA 0.02 0.16 0.54 -0.75 4.63 4.60 2kj6A16 HIS 16 HB2 0.02 -0.01 0.04 -0.04 3.26 3.27 2kj6A16 HIS 16 HB3 0.05 0.17 0.16 -0.04 3.20 3.54 2kj6A16 HIS 16 HD2 -0.09 -0.03 -0.28 -0.04 6.97 6.53 2kj6A16 HIS 16 HE1 -0.02 -0.02 -0.05 -0.04 7.75 7.62 2kj6A16 LEU 17 H 0.06 0.80 0.36 -0.55 8.37 9.04 2kj6A16 LEU 17 HA 0.23 0.01 0.55 -0.75 4.35 4.38 2kj6A16 LEU 17 HB2 0.12 0.01 0.19 -0.04 1.64 1.92 2kj6A16 LEU 17 HB3 0.11 -0.03 -0.05 -0.04 1.64 1.63 2kj6A16 LEU 17 HG 0.20 0.19 0.01 -0.04 1.64 2.00 2kj6A16 LEU 17 HD13 0.12 -0.02 -0.05 -0.04 0.93 0.94 2kj6A16 LEU 17 HD23 -0.01 -0.04 -0.14 -0.04 0.89 0.66 2kj6A16 HIS 18 H 0.22 0.73 0.30 -0.55 8.41 9.11 2kj6A16 HIS 18 HA -0.06 0.13 0.99 -0.75 4.63 4.94 2kj6A16 HIS 18 HB2 0.08 0.12 0.16 -0.04 3.26 3.58 2kj6A16 HIS 18 HB3 0.06 0.00 -0.00 -0.04 3.20 3.21 2kj6A16 HIS 18 HD2 0.01 0.05 -0.06 -0.04 6.97 6.92 2kj6A16 HIS 18 HE1 0.03 -0.02 -0.04 -0.04 7.75 7.68 2kj6A16 ILE 19 H 0.03 0.67 0.28 -0.55 8.25 8.68 2kj6A16 ILE 19 HA 0.14 0.04 0.69 -0.75 4.18 4.30 2kj6A16 ILE 19 HB 0.13 0.05 0.26 -0.04 1.89 2.28 2kj6A16 ILE 19 HG12 0.10 -0.07 -0.03 -0.04 1.49 1.45 2kj6A16 ILE 19 HG13 0.07 0.06 0.04 -0.04 1.21 1.33 2kj6A16 ILE 19 HG23 0.23 -0.02 -0.14 -0.04 0.93 0.97 2kj6A16 ILE 19 HD13 0.11 -0.02 -0.04 -0.04 0.88 0.90 2kj6A16 THR 20 H 0.19 0.74 0.37 -0.55 8.28 9.03 2kj6A16 THR 20 HA 0.24 0.25 0.99 -0.75 4.39 5.12 2kj6A16 THR 20 HB 0.37 -0.11 0.12 -0.04 4.32 4.66 2kj6A16 THR 20 HG23 0.25 0.02 -0.06 -0.04 1.22 1.39 2kj6A16 HIS 21 H 0.34 0.36 0.14 -0.55 8.41 8.71 2kj6A16 HIS 21 HA -0.03 0.02 0.69 -0.75 4.63 4.55 2kj6A16 HIS 21 HB2 0.02 0.00 0.06 -0.04 3.26 3.31 2kj6A16 HIS 21 HB3 0.05 0.37 0.13 -0.04 3.20 3.71 2kj6A16 HIS 21 HD2 -0.13 0.03 0.06 -0.04 6.97 6.89 2kj6A16 HIS 21 HE1 -0.21 0.04 -0.01 -0.04 7.75 7.53 2kj6A16 ALA 22 H -0.23 0.17 0.23 -0.55 8.40 8.03 2kj6A16 ALA 22 HA -0.01 0.13 0.40 -0.75 4.34 4.10 2kj6A16 ALA 22 HB3 -0.18 0.03 0.21 -0.04 1.41 1.43 2kj6A16 ASN 23 H -0.37 0.08 0.14 -0.55 8.53 7.83 2kj6A16 ASN 23 HA -0.10 0.08 0.36 -0.75 4.76 4.35 2kj6A16 ASN 23 HB2 -0.17 0.17 0.16 -0.04 2.88 3.00 2kj6A16 ASN 23 HB3 -0.28 -0.09 0.09 -0.04 2.79 2.47 2kj6A16 ASN 23 HD21 -0.03 -0.01 -0.05 -0.04 7.03 6.90 2kj6A16 ASN 23 HD22 -0.06 -0.01 -0.05 -0.04 7.74 7.57 2kj6A16 LEU 24 H -0.43 0.02 -0.27 -0.55 8.37 7.14 2kj6A16 LEU 24 HA 0.04 0.12 0.80 -0.75 4.35 4.56 2kj6A16 LEU 24 HB2 0.37 -0.02 0.10 -0.04 1.64 2.05 2kj6A16 LEU 24 HB3 0.23 -0.02 -0.02 -0.04 1.64 1.80 2kj6A16 LEU 24 HG 0.03 -0.04 -0.06 -0.04 1.64 1.52 2kj6A16 LEU 24 HD13 0.09 0.01 -0.03 -0.04 0.93 0.96 2kj6A16 LEU 24 HD23 0.06 0.03 -0.06 -0.04 0.89 0.88 2kj6A16 LYS 25 H 0.05 0.25 0.05 -0.55 8.42 8.21 2kj6A16 LYS 25 HA 0.10 0.35 0.40 -0.75 4.32 4.41 2kj6A16 LYS 25 HB2 0.05 0.14 0.11 -0.04 1.87 2.12 2kj6A16 LYS 25 HB3 0.05 -0.09 0.12 -0.04 1.79 1.84 2kj6A16 LYS 25 HG2 0.06 -0.04 -0.19 -0.04 1.46 1.25 2kj6A16 LYS 25 HG3 0.07 0.03 0.06 -0.04 1.46 1.59 2kj6A16 LYS 25 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.64 2kj6A16 LYS 25 HD3 0.04 0.03 0.02 -0.04 1.68 1.72 2kj6A16 LYS 25 HE2 0.03 0.02 0.03 -0.04 2.99 3.03 2kj6A16 LYS 25 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 2kj6A16 SER 26 H 0.10 0.04 -0.16 -0.55 8.46 7.90 2kj6A16 SER 26 HA 0.08 0.19 0.51 -0.75 4.49 4.51 2kj6A16 SER 26 HB2 0.08 -0.02 0.04 -0.04 3.95 4.01 2kj6A16 SER 26 HB3 0.05 0.01 0.15 -0.04 3.93 4.11 2kj6A16 PHE 27 H 0.26 0.32 -0.91 -0.55 8.34 7.46 2kj6A16 PHE 27 HA 0.05 0.07 0.65 -0.75 4.62 4.64 2kj6A16 PHE 27 HB2 0.14 -0.09 0.01 -0.04 3.15 3.17 2kj6A16 PHE 27 HB3 0.16 0.06 0.18 -0.04 3.06 3.42 2kj6A16 PHE 27 HD2 0.03 -0.03 -0.10 -0.04 7.28 7.15 2kj6A16 PHE 27 HE2 -0.05 -0.02 -0.09 -0.04 7.38 7.18 2kj6A16 PHE 27 HZ -0.07 -0.01 -0.08 -0.04 7.32 7.13 2kj6A16 SER 28 H -0.22 0.24 0.16 -0.55 8.46 8.09 2kj6A16 SER 28 HA -0.02 0.23 0.89 -0.75 4.49 4.83 2kj6A16 SER 28 HB2 -0.04 -0.04 -0.01 -0.04 3.95 3.81 2kj6A16 SER 28 HB3 -0.00 0.04 -0.03 -0.04 3.93 3.90 2kj6A16 ALA 29 H -0.05 0.39 0.10 -0.55 8.40 8.29 2kj6A16 ALA 29 HA -0.18 0.11 0.63 -0.75 4.34 4.15 2kj6A16 ALA 29 HB3 -0.18 0.01 -0.04 -0.04 1.41 1.16 2kj6A16 ASP 30 H -0.15 0.19 0.04 -0.55 8.40 7.93 2kj6A16 ASP 30 HA -0.38 0.39 1.21 -0.75 4.63 5.10 2kj6A16 ASP 30 HB2 -1.14 0.04 -0.06 -0.04 2.71 1.51 2kj6A16 ASP 30 HB3 -0.69 -0.02 0.03 -0.04 2.70 1.98 2kj6A16 ALA 31 H -0.17 0.53 0.24 -0.55 8.40 8.45 2kj6A16 ALA 31 HA -0.21 0.15 0.83 -0.75 4.34 4.35 2kj6A16 ALA 31 HB3 -0.16 -0.00 -0.02 -0.04 1.41 1.19 2kj6A16 ARG 32 H -0.30 0.19 0.14 -0.55 8.46 7.94 2kj6A16 ARG 32 HA 0.00 0.35 0.98 -0.75 4.34 4.92 2kj6A16 ARG 32 HB2 -0.02 -0.00 -0.08 -0.04 1.90 1.76 2kj6A16 ARG 32 HB3 0.07 0.02 -0.08 -0.04 1.80 1.76 2kj6A16 ARG 32 HG2 -0.13 -0.00 0.13 -0.04 1.67 1.62 2kj6A16 ARG 32 HG3 -0.17 -0.01 0.12 -0.04 1.67 1.57 2kj6A16 ARG 32 HD2 -0.04 -0.00 -0.05 -0.04 3.22 3.09 2kj6A16 ARG 32 HD3 -0.04 0.02 -0.02 -0.04 3.22 3.13 2kj6A16 PHE 33 H 0.12 0.49 0.25 -0.55 8.34 8.65 2kj6A16 PHE 33 HA -0.03 0.23 0.94 -0.75 4.62 5.00 2kj6A16 PHE 33 HB2 -0.03 -0.00 0.04 -0.04 3.15 3.12 2kj6A16 PHE 33 HB3 -0.02 -0.01 0.13 -0.04 3.06 3.12 2kj6A16 PHE 33 HD2 -0.05 0.02 -0.04 -0.04 7.28 7.17 2kj6A16 PHE 33 HE2 -0.05 0.01 -0.07 -0.04 7.38 7.23 2kj6A16 PHE 33 HZ -0.05 0.02 -0.07 -0.04 7.32 7.18 2kj6A16 SER 34 H 0.21 0.12 0.16 -0.55 8.46 8.40 2kj6A16 SER 34 HA 0.10 0.26 0.65 -0.75 4.49 4.74 2kj6A16 SER 34 HB2 0.11 -0.05 0.12 -0.04 3.95 4.08 2kj6A16 SER 34 HB3 0.09 0.08 0.09 -0.04 3.93 4.14 2kj6A16 PRO 35 HA 0.09 0.03 0.41 -0.51 4.44 4.46 2kj6A16 PRO 35 HB2 0.11 -0.03 -0.07 -0.04 2.28 2.25 2kj6A16 PRO 35 HB3 0.13 0.05 -0.02 -0.04 2.02 2.14 2kj6A16 PRO 35 HG2 0.08 0.03 -0.01 -0.04 2.03 2.09 2kj6A16 PRO 35 HG3 0.09 0.01 -0.08 -0.04 2.03 2.01 2kj6A16 PRO 35 HD2 0.08 0.12 0.20 -0.04 3.68 4.04 2kj6A16 PRO 35 HD3 0.09 0.21 -0.12 -0.04 3.65 3.80 2kj6A16 GLN 36 H 0.08 0.11 0.17 -0.55 8.47 8.28 2kj6A16 GLN 36 HA 0.06 -0.50 0.48 -0.75 4.36 3.65 2kj6A16 GLN 36 HB2 0.06 0.36 0.13 -0.04 2.15 2.65 2kj6A16 GLN 36 HB3 0.05 0.03 0.23 -0.04 2.02 2.29 2kj6A16 GLN 36 HG2 0.10 -0.48 0.02 -0.04 2.40 2.00 2kj6A16 GLN 36 HG3 0.09 0.03 -0.28 -0.04 2.39 2.18 2kj6A16 GLN 36 HE21 0.07 0.04 -0.10 -0.04 6.97 6.94 2kj6A16 GLN 36 HE22 0.06 0.05 -0.03 -0.04 7.69 7.73 2kj6A16 MET 37 H 0.01 -0.02 -0.21 -0.55 8.47 7.70 2kj6A16 MET 37 HA -0.01 0.09 0.55 -0.75 4.52 4.40 2kj6A16 MET 37 HB2 -0.01 0.26 0.06 -0.04 2.15 2.42 2kj6A16 MET 37 HB3 -0.08 -0.09 0.05 -0.04 2.03 1.87 2kj6A16 MET 37 HG2 -0.13 0.10 -0.24 -0.04 2.63 2.32 2kj6A16 MET 37 HG3 -0.08 -0.03 0.06 -0.04 2.56 2.47 2kj6A16 MET 37 HE3 -0.37 -0.00 -0.03 -0.04 2.10 1.65 2kj6A16 SER 38 H -0.04 0.13 0.18 -0.55 8.46 8.18 2kj6A16 SER 38 HA -0.05 0.22 0.68 -0.75 4.49 4.58 2kj6A16 SER 38 HB2 -0.05 -0.07 0.15 -0.04 3.95 3.95 2kj6A16 SER 38 HB3 -0.05 0.02 0.22 -0.04 3.93 4.08 2kj6A16 VAL 39 H -0.07 0.75 0.42 -0.55 8.24 8.78 2kj6A16 VAL 39 HA -0.11 0.09 0.40 -0.75 4.13 3.76 2kj6A16 VAL 39 HB -0.08 -0.05 0.19 -0.04 2.12 2.14 2kj6A16 VAL 39 HG13 -0.08 -0.00 0.03 -0.04 0.97 0.87 2kj6A16 VAL 39 HG23 -0.09 0.04 0.07 -0.04 0.95 0.92 2kj6A16 GLU 40 H -0.08 0.26 -0.13 -0.55 8.60 8.11 2kj6A16 GLU 40 HA -0.10 0.08 0.36 -0.75 4.29 3.87 2kj6A16 GLU 40 HB2 -0.08 0.00 0.06 -0.04 2.09 2.03 2kj6A16 GLU 40 HB3 -0.07 0.05 -0.03 -0.04 1.99 1.90 2kj6A16 GLU 40 HG2 -0.11 0.00 0.00 -0.04 2.34 2.19 2kj6A16 GLU 40 HG3 -0.12 0.01 0.06 -0.04 2.34 2.24 2kj6A16 ALA 41 H -0.08 0.31 -0.61 -0.55 8.40 7.47 2kj6A16 ALA 41 HA -0.05 0.09 0.43 -0.75 4.34 4.05 2kj6A16 ALA 41 HB3 -0.09 0.03 0.09 -0.04 1.41 1.40 2kj6A16 VAL 42 H -0.10 0.41 -0.14 -0.55 8.24 7.86 2kj6A16 VAL 42 HA -0.06 0.09 0.57 -0.75 4.13 3.97 2kj6A16 VAL 42 HB -0.12 0.01 0.09 -0.04 2.12 2.05 2kj6A16 VAL 42 HG13 -0.08 0.12 -0.02 -0.04 0.97 0.95 2kj6A16 VAL 42 HG23 -0.05 0.00 0.03 -0.04 0.95 0.89 2kj6A16 LYS 43 H -0.09 0.21 -0.41 -0.55 8.42 7.58 2kj6A16 LYS 43 HA -0.08 0.04 0.42 -0.75 4.32 3.94 2kj6A16 LYS 43 HB2 -0.15 0.29 0.17 -0.04 1.87 2.15 2kj6A16 LYS 43 HB3 -0.24 0.00 0.04 -0.04 1.79 1.55 2kj6A16 LYS 43 HG2 -0.10 0.03 0.00 -0.04 1.46 1.35 2kj6A16 LYS 43 HG3 -0.12 -0.06 0.01 -0.04 1.46 1.25 2kj6A16 LYS 43 HD2 -0.15 0.02 0.03 -0.04 1.69 1.54 2kj6A16 LYS 43 HD3 -0.10 -0.01 0.04 -0.04 1.68 1.57 2kj6A16 LYS 43 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.85 2kj6A16 LYS 43 HE3 -0.09 -0.05 -0.02 -0.04 2.99 2.79 2kj6A16 GLU 44 H -0.05 0.26 -0.39 -0.55 8.60 7.87 2kj6A16 GLU 44 HA 0.15 0.17 0.81 -0.75 4.29 4.66 2kj6A16 GLU 44 HB2 -0.03 -0.00 0.04 -0.04 2.09 2.06 2kj6A16 GLU 44 HB3 0.02 0.10 0.10 -0.04 1.99 2.16 2kj6A16 GLU 44 HG2 0.15 0.01 -0.18 -0.04 2.34 2.27 2kj6A16 GLU 44 HG3 0.30 0.00 0.03 -0.04 2.34 2.63 2kj6A16 LYS 45 H 0.01 0.22 -0.08 -0.55 8.42 8.02 2kj6A16 LYS 45 HA 0.04 0.09 0.29 -0.75 4.32 3.98 2kj6A16 LYS 45 HB2 -0.02 0.17 0.19 -0.04 1.87 2.16 2kj6A16 LYS 45 HB3 -0.01 -0.00 0.10 -0.04 1.79 1.84 2kj6A16 LYS 45 HG2 -0.01 -0.03 -0.02 -0.04 1.46 1.36 2kj6A16 LYS 45 HG3 0.02 0.02 0.01 -0.04 1.46 1.47 2kj6A16 LYS 45 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 2kj6A16 LYS 45 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 2kj6A16 LYS 45 HE2 0.01 0.04 0.02 -0.04 2.99 3.03 2kj6A16 LYS 45 HE3 0.02 -0.01 0.01 -0.04 2.99 2.98 2kj6A16 LEU 46 H 0.05 0.48 -0.20 -0.55 8.37 8.15 2kj6A16 LEU 46 HA 0.04 0.18 0.71 -0.75 4.35 4.53 2kj6A16 LEU 46 HB2 0.04 0.08 0.04 -0.04 1.64 1.76 2kj6A16 LEU 46 HB3 0.03 -0.05 0.13 -0.04 1.64 1.71 2kj6A16 LEU 46 HG 0.00 -0.01 -0.01 -0.04 1.64 1.58 2kj6A16 LEU 46 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2kj6A16 LEU 46 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 2kj6A16 TRP 47 H 0.23 0.31 -0.80 -0.55 7.97 7.17 2kj6A16 TRP 47 HA -0.02 0.09 0.34 -0.75 4.62 4.27 2kj6A16 TRP 47 HB2 -0.02 0.36 0.27 -0.04 3.23 3.80 2kj6A16 TRP 47 HB3 -0.02 0.10 0.10 -0.04 3.23 3.37 2kj6A16 TRP 47 HD1 -0.02 -0.00 0.12 -0.04 7.22 7.27 2kj6A16 TRP 47 HE1 -0.01 -0.00 0.06 -0.04 10.20 10.21 2kj6A16 TRP 47 HE3 -0.01 0.03 0.03 -0.04 7.59 7.59 2kj6A16 TRP 47 HZ2 -0.01 -0.00 0.03 -0.04 7.44 7.42 2kj6A16 TRP 47 HZ3 -0.01 -0.02 0.00 -0.04 7.13 7.06 2kj6A16 TRP 47 HH2 -0.01 -0.02 0.01 -0.04 7.19 7.13 2kj6A16 LYS 48 H 0.07 0.12 -0.81 -0.55 8.42 7.24 2kj6A16 LYS 48 HA -0.15 0.18 0.75 -0.75 4.32 4.34 2kj6A16 LYS 48 HB2 -0.04 -0.00 0.08 -0.04 1.87 1.86 2kj6A16 LYS 48 HB3 -0.02 0.01 -0.04 -0.04 1.79 1.71 2kj6A16 LYS 48 HG2 0.03 0.15 -0.04 -0.04 1.46 1.55 2kj6A16 LYS 48 HG3 -0.00 -0.03 -0.21 -0.04 1.46 1.18 2kj6A16 LYS 48 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2kj6A16 LYS 48 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2kj6A16 LYS 48 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2kj6A16 LYS 48 HE3 0.02 0.18 0.09 -0.04 2.99 3.24 2kj6A16 LYS 49 H 0.01 0.27 -0.25 -0.55 8.42 7.90 2kj6A16 LYS 49 HA -0.03 0.20 0.84 -0.75 4.32 4.58 2kj6A16 LYS 49 HB2 -0.01 -0.01 0.03 -0.04 1.87 1.85 2kj6A16 LYS 49 HB3 0.01 0.07 0.14 -0.04 1.79 1.97 2kj6A16 LYS 49 HG2 -0.01 -0.02 -0.24 -0.04 1.46 1.15 2kj6A16 LYS 49 HG3 -0.01 0.01 0.03 -0.04 1.46 1.44 2kj6A16 LYS 49 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 2kj6A16 LYS 49 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 2kj6A16 LYS 49 HE2 -0.00 -0.00 -0.06 -0.04 2.99 2.88 2kj6A16 LYS 49 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 2kj6A16 CYS 50 H 0.02 0.28 0.02 -0.55 8.50 8.26 2kj6A16 CYS 50 HA -0.03 0.19 0.86 -0.75 4.58 4.85 2kj6A16 CYS 50 HB2 0.02 -0.09 -0.05 -0.04 2.97 2.81 2kj6A16 CYS 50 HB3 0.01 0.12 -0.15 -0.04 2.97 2.90 2kj6A16 GLY 51 H -0.06 0.25 0.04 -0.55 8.43 8.12 2kj6A16 GLY 51 HA2 -0.11 0.20 0.61 -0.51 4.01 4.19 2kj6A16 GLY 51 HA3 -0.11 0.08 0.34 -0.51 4.01 3.81 2kj6A16 THR 52 H 0.04 0.03 -0.57 -0.55 8.28 7.24 2kj6A16 THR 52 HA 0.06 0.16 0.57 -0.75 4.39 4.42 2kj6A16 THR 52 HB 0.03 0.03 0.03 -0.04 4.32 4.37 2kj6A16 THR 52 HG23 0.02 0.00 0.10 -0.04 1.22 1.30 2kj6A16 SER 53 H 0.21 0.09 -0.81 -0.55 8.46 7.41 2kj6A16 SER 53 HA 0.17 0.05 0.28 -0.75 4.49 4.23 2kj6A16 SER 53 HB2 0.07 0.02 -0.17 -0.04 3.95 3.83 2kj6A16 SER 53 HB3 0.04 0.19 0.20 -0.04 3.93 4.33 2kj6A16 VAL 54 H 0.04 0.17 0.02 -0.55 8.24 7.93 2kj6A16 VAL 54 HA 0.04 0.04 0.47 -0.75 4.13 3.93 2kj6A16 VAL 54 HB 0.00 0.04 -0.06 -0.04 2.12 2.07 2kj6A16 VAL 54 HG13 0.06 0.02 -0.07 -0.04 0.97 0.94 2kj6A16 VAL 54 HG23 -0.02 0.00 0.09 -0.04 0.95 0.98 2kj6A16 ASN 55 H 0.02 0.32 0.24 -0.55 8.53 8.56 2kj6A16 ASN 55 HA -0.01 0.19 0.85 -0.75 4.76 5.03 2kj6A16 ASN 55 HB2 0.00 0.04 -0.17 -0.04 2.88 2.71 2kj6A16 ASN 55 HB3 0.01 0.05 0.06 -0.04 2.79 2.88 2kj6A16 ASN 55 HD21 0.01 0.04 -0.03 -0.04 7.03 7.00 2kj6A16 ASN 55 HD22 0.00 -0.01 -0.04 -0.04 7.74 7.65 2kj6A16 SER 56 H 0.01 0.21 0.18 -0.55 8.46 8.31 2kj6A16 SER 56 HA -0.00 0.17 0.60 -0.75 4.49 4.50 2kj6A16 SER 56 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.03 2kj6A16 SER 56 HB3 0.00 0.06 0.11 -0.04 3.93 4.05 2kj6A16 MET 57 H 0.00 -0.07 -0.62 -0.55 8.47 7.24 2kj6A16 MET 57 HA -0.01 0.65 0.74 -0.75 4.52 5.15 2kj6A16 MET 57 HB2 0.01 -0.01 -0.13 -0.04 2.15 1.98 2kj6A16 MET 57 HB3 0.01 -0.05 0.03 -0.04 2.03 1.98 2kj6A16 MET 57 HG2 0.01 -0.02 0.05 -0.04 2.63 2.62 2kj6A16 MET 57 HG3 0.02 0.00 0.03 -0.04 2.56 2.57 2kj6A16 MET 57 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 2kj6A16 ALA 58 H -0.01 0.27 -0.22 -0.55 8.40 7.89 2kj6A16 ALA 58 HA -0.02 0.10 0.25 -0.75 4.34 3.91 2kj6A16 ALA 58 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 2kj6A16 LEU 59 H -0.03 0.16 0.10 -0.55 8.37 8.05 2kj6A16 LEU 59 HA -0.02 0.20 0.64 -0.75 4.35 4.42 2kj6A16 LEU 59 HB2 -0.04 -0.05 0.13 -0.04 1.64 1.64 2kj6A16 LEU 59 HB3 -0.02 -0.02 -0.14 -0.04 1.64 1.42 2kj6A16 LEU 59 HG -0.03 0.01 -0.07 -0.04 1.64 1.51 2kj6A16 LEU 59 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.79 2kj6A16 LEU 59 HD23 -0.00 0.03 -0.22 -0.04 0.89 0.66 2kj6A16 GLU 60 H -0.04 0.82 0.19 -0.55 8.60 9.03 2kj6A16 GLU 60 HA -0.20 0.05 0.79 -0.75 4.29 4.17 2kj6A16 GLU 60 HB2 0.06 0.16 0.29 -0.04 2.09 2.57 2kj6A16 GLU 60 HB3 -0.63 -0.02 0.06 -0.04 1.99 1.36 2kj6A16 GLU 60 HG2 -0.01 -0.03 -0.06 -0.04 2.34 2.20 2kj6A16 GLU 60 HG3 0.16 0.02 0.00 -0.04 2.34 2.49 2kj6A16 LEU 61 H -0.18 0.23 0.13 -0.55 8.37 8.00 2kj6A16 LEU 61 HA -0.05 0.36 0.72 -0.75 4.35 4.64 2kj6A16 LEU 61 HB2 -0.03 0.04 -0.01 -0.04 1.64 1.60 2kj6A16 LEU 61 HB3 -0.05 -0.12 0.13 -0.04 1.64 1.56 2kj6A16 LEU 61 HG 0.11 -0.07 -0.21 -0.04 1.64 1.43 2kj6A16 LEU 61 HD13 0.21 0.05 -0.22 -0.04 0.93 0.92 2kj6A16 LEU 61 HD23 0.06 0.00 -0.07 -0.04 0.89 0.84 2kj6A16 TYR 62 H 0.05 0.80 0.34 -0.55 8.29 8.93 2kj6A16 TYR 62 HA 0.03 0.26 1.01 -0.75 4.56 5.11 2kj6A16 TYR 62 HB2 0.05 0.00 0.20 -0.04 3.06 3.27 2kj6A16 TYR 62 HB3 0.02 0.05 -0.13 -0.04 2.98 2.87 2kj6A16 TYR 62 HD2 0.02 0.01 -0.20 -0.04 7.15 6.94 2kj6A16 TYR 62 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.74 2kj6A16 ASP 63 H 0.08 0.20 0.05 -0.55 8.40 8.18 2kj6A16 ASP 63 HA -0.02 0.09 0.74 -0.75 4.63 4.69 2kj6A16 ASP 63 HB2 -0.00 0.06 0.03 -0.04 2.71 2.76 2kj6A16 ASP 63 HB3 -0.29 -0.00 0.08 -0.04 2.70 2.45 2kj6A16 ASP 64 H -1.02 0.15 0.16 -0.55 8.40 7.14 2kj6A16 ASP 64 HA -0.48 0.06 0.34 -0.75 4.63 3.81 2kj6A16 ASP 64 HB2 -0.24 -0.01 -0.10 -0.04 2.71 2.33 2kj6A16 ASP 64 HB3 -0.10 0.14 0.10 -0.04 2.70 2.80 2kj6A16 SER 65 H 0.00 0.08 -0.52 -0.55 8.46 7.48 2kj6A16 SER 65 HA 0.09 0.08 0.31 -0.75 4.49 4.21 2kj6A16 SER 65 HB2 0.03 0.22 0.14 -0.04 3.95 4.30 2kj6A16 SER 65 HB3 0.04 0.00 0.02 -0.04 3.93 3.95 2kj6A16 GLY 66 H -0.00 0.40 -0.58 -0.55 8.43 7.70 2kj6A16 GLY 66 HA2 -0.06 0.21 0.87 -0.51 4.01 4.52 2kj6A16 GLY 66 HA3 -0.03 -0.01 0.24 -0.51 4.01 3.70 2kj6A16 SER 67 H 0.03 0.35 -0.13 -0.55 8.46 8.16 2kj6A16 SER 67 HA 0.05 0.17 0.98 -0.75 4.49 4.95 2kj6A16 SER 67 HB2 0.01 0.06 0.00 -0.04 3.95 3.98 2kj6A16 SER 67 HB3 0.03 0.02 -0.02 -0.04 3.93 3.92 2kj6A16 LYS 68 H 0.12 0.18 0.14 -0.55 8.42 8.31 2kj6A16 LYS 68 HA 0.14 0.26 1.01 -0.75 4.32 4.97 2kj6A16 LYS 68 HB2 0.02 -0.07 0.04 -0.04 1.87 1.82 2kj6A16 LYS 68 HB3 0.42 0.06 0.01 -0.04 1.79 2.23 2kj6A16 LYS 68 HG2 0.11 -0.00 0.16 -0.04 1.46 1.68 2kj6A16 LYS 68 HG3 0.06 -0.02 0.00 -0.04 1.46 1.46 2kj6A16 LYS 68 HD2 0.08 0.01 0.01 -0.04 1.69 1.75 2kj6A16 LYS 68 HD3 0.10 -0.00 -0.02 -0.04 1.68 1.72 2kj6A16 LYS 68 HE2 0.43 0.00 -0.04 -0.04 2.99 3.34 2kj6A16 LYS 68 HE3 0.13 0.03 0.01 -0.04 2.99 3.11 2kj6A16 VAL 69 H -0.02 0.68 0.36 -0.55 8.24 8.71 2kj6A16 VAL 69 HA -0.01 0.26 0.89 -0.75 4.13 4.52 2kj6A16 VAL 69 HB -0.05 -0.04 0.18 -0.04 2.12 2.16 2kj6A16 VAL 69 HG13 0.02 0.04 -0.22 -0.04 0.97 0.77 2kj6A16 VAL 69 HG23 0.01 0.01 -0.03 -0.04 0.95 0.91 2kj6A16 ALA 70 H -0.05 0.17 -0.03 -0.55 8.40 7.94 2kj6A16 ALA 70 HA -0.06 0.03 0.58 -0.75 4.34 4.14 2kj6A16 ALA 70 HB3 -0.08 -0.01 0.26 -0.04 1.41 1.54 2kj6A16 VAL 71 H -0.05 0.60 -0.11 -0.55 8.24 8.14 2kj6A16 VAL 71 HA -0.02 0.23 0.73 -0.75 4.13 4.31 2kj6A16 VAL 71 HB -0.02 0.02 -0.09 -0.04 2.12 1.99 2kj6A16 VAL 71 HG13 -0.04 0.02 -0.11 -0.04 0.97 0.80 2kj6A16 VAL 71 HG23 -0.02 0.02 -0.01 -0.04 0.95 0.90 2kj6A16 LEU 72 H -0.05 0.04 0.05 -0.55 8.37 7.87 2kj6A16 LEU 72 HA -0.06 -0.11 0.38 -0.75 4.35 3.81 2kj6A16 LEU 72 HB2 -0.04 0.26 -0.16 -0.04 1.64 1.66 2kj6A16 LEU 72 HB3 -0.05 -0.03 0.18 -0.04 1.64 1.70 2kj6A16 LEU 72 HG -0.05 0.06 -0.03 -0.04 1.64 1.58 2kj6A16 LEU 72 HD13 -0.06 -0.03 0.03 -0.04 0.93 0.83 2kj6A16 LEU 72 HD23 -0.05 -0.00 -0.20 -0.04 0.89 0.60 2kj6A16 SER 73 H -0.06 0.10 0.08 -0.55 8.46 8.03 2kj6A16 SER 73 HA -0.04 0.24 0.65 -0.75 4.49 4.58 2kj6A16 SER 73 HB2 -0.03 0.02 0.17 -0.04 3.95 4.08 2kj6A16 SER 73 HB3 -0.03 0.14 -0.06 -0.04 3.93 3.94 2kj6A16 ASP 74 H -0.06 0.05 0.07 -0.55 8.40 7.91 2kj6A16 ASP 74 HA -0.05 0.24 0.78 -0.75 4.63 4.84 2kj6A16 ASP 74 HB2 -0.10 0.06 0.14 -0.04 2.71 2.77 2kj6A16 ASP 74 HB3 -0.11 0.16 -0.10 -0.04 2.70 2.61 2kj6A16 ASP 75 H -0.05 0.19 0.01 -0.55 8.40 8.00 2kj6A16 ASP 75 HA -0.07 0.06 0.35 -0.75 4.63 4.22 2kj6A16 ASP 75 HB2 -0.07 -0.01 0.05 -0.04 2.71 2.65 2kj6A16 ASP 75 HB3 -0.06 0.05 0.08 -0.04 2.70 2.73 2kj6A16 SER 76 H -0.05 0.10 -0.26 -0.55 8.46 7.70 2kj6A16 SER 76 HA -0.04 0.14 0.88 -0.75 4.49 4.71 2kj6A16 SER 76 HB2 -0.04 0.04 0.00 -0.04 3.95 3.91 2kj6A16 SER 76 HB3 -0.04 0.06 0.14 -0.04 3.93 4.06 2kj6A16 ARG 77 H -0.04 0.23 -0.40 -0.55 8.46 7.70 2kj6A16 ARG 77 HA -0.02 0.20 0.59 -0.75 4.34 4.35 2kj6A16 ARG 77 HB2 -0.03 0.00 0.11 -0.04 1.90 1.94 2kj6A16 ARG 77 HB3 0.02 0.08 -0.04 -0.04 1.80 1.82 2kj6A16 ARG 77 HG2 -0.04 -0.26 -0.06 -0.04 1.67 1.28 2kj6A16 ARG 77 HG3 -0.03 0.16 0.16 -0.04 1.67 1.92 2kj6A16 ARG 77 HD2 -0.05 0.05 -0.02 -0.04 3.22 3.16 2kj6A16 ARG 77 HD3 -0.04 0.02 -0.01 -0.04 3.22 3.15 2kj6A16 PRO 78 HA 0.05 0.09 0.51 -0.51 4.44 4.58 2kj6A16 PRO 78 HB2 0.11 -0.16 0.12 -0.04 2.28 2.31 2kj6A16 PRO 78 HB3 0.04 0.15 0.15 -0.04 2.02 2.33 2kj6A16 PRO 78 HG2 0.05 -0.03 0.18 -0.04 2.03 2.19 2kj6A16 PRO 78 HG3 -0.02 0.11 0.13 -0.04 2.03 2.20 2kj6A16 PRO 78 HD2 -0.03 0.08 0.23 -0.04 3.68 3.93 2kj6A16 PRO 78 HD3 -0.02 0.27 0.24 -0.04 3.65 4.11 2kj6A16 LEU 79 H 0.08 0.17 0.28 -0.55 8.37 8.36 2kj6A16 LEU 79 HA 0.22 0.16 0.28 -0.75 4.35 4.26 2kj6A16 LEU 79 HB2 0.14 -0.36 0.17 -0.04 1.64 1.54 2kj6A16 LEU 79 HB3 0.27 0.06 0.07 -0.04 1.64 2.00 2kj6A16 LEU 79 HG 0.02 0.14 0.15 -0.04 1.64 1.92 2kj6A16 LEU 79 HD13 -0.12 -0.02 0.06 -0.04 0.93 0.82 2kj6A16 LEU 79 HD23 0.05 0.02 -0.00 -0.04 0.89 0.92 2kj6A16 GLY 80 H 0.15 0.02 -0.51 -0.55 8.43 7.54 2kj6A16 GLY 80 HA2 0.13 0.13 0.49 -0.51 4.01 4.25 2kj6A16 GLY 80 HA3 0.13 0.08 0.24 -0.51 4.01 3.94 2kj6A16 PHE 81 H 0.28 0.30 -0.18 -0.55 8.34 8.19 2kj6A16 PHE 81 HA 0.06 0.11 0.42 -0.75 4.62 4.46 2kj6A16 PHE 81 HB2 0.06 -0.06 0.12 -0.04 3.15 3.22 2kj6A16 PHE 81 HB3 0.09 0.10 0.06 -0.04 3.06 3.26 2kj6A16 PHE 81 HD2 0.07 -0.01 -0.06 -0.04 7.28 7.24 2kj6A16 PHE 81 HE2 0.04 -0.00 0.00 -0.04 7.38 7.38 2kj6A16 PHE 81 HZ 0.03 -0.00 0.01 -0.04 7.32 7.32 2kj6A16 PHE 82 H 0.33 0.10 -0.50 -0.55 8.34 7.72 2kj6A16 PHE 82 HA 0.02 0.13 0.62 -0.75 4.62 4.64 2kj6A16 PHE 82 HB2 0.13 -0.06 -0.03 -0.04 3.15 3.15 2kj6A16 PHE 82 HB3 0.13 0.01 -0.04 -0.04 3.06 3.12 2kj6A16 PHE 82 HD2 0.10 0.00 -0.04 -0.04 7.28 7.31 2kj6A16 PHE 82 HE2 0.02 -0.05 0.00 -0.04 7.38 7.31 2kj6A16 PHE 82 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.22 2kj6A16 SER 83 H 0.07 0.10 -0.78 -0.55 8.46 7.31 2kj6A16 SER 83 HA 0.01 0.06 0.39 -0.75 4.49 4.19 2kj6A16 SER 83 HB2 -0.24 0.17 0.35 -0.04 3.95 4.19 2kj6A16 SER 83 HB3 -0.08 -0.03 0.06 -0.04 3.93 3.84 2kj6A16 PRO 84 HA 0.34 -0.05 0.28 -0.51 4.44 4.50 2kj6A16 PRO 84 HB2 0.16 0.07 -0.11 -0.04 2.28 2.35 2kj6A16 PRO 84 HB3 0.20 -0.10 0.00 -0.04 2.02 2.08 2kj6A16 PRO 84 HG2 0.07 0.05 0.06 -0.04 2.03 2.17 2kj6A16 PRO 84 HG3 0.09 -0.01 0.03 -0.04 2.03 2.10 2kj6A16 PRO 84 HD2 0.05 0.12 0.22 -0.04 3.68 4.03 2kj6A16 PRO 84 HD3 0.11 0.04 0.20 -0.04 3.65 3.97 2kj6A16 PHE 85 H 0.26 0.06 0.19 -0.55 8.34 8.30 2kj6A16 PHE 85 HA -0.13 0.25 0.94 -0.75 4.62 4.92 2kj6A16 PHE 85 HB2 -0.26 0.15 0.08 -0.04 3.15 3.08 2kj6A16 PHE 85 HB3 -1.27 -0.08 0.06 -0.04 3.06 1.72 2kj6A16 PHE 85 HD2 -0.31 0.07 -0.16 -0.04 7.28 6.84 2kj6A16 PHE 85 HE2 -0.06 0.20 0.04 -0.04 7.38 7.51 2kj6A16 PHE 85 HZ -0.04 0.08 -0.01 -0.04 7.32 7.31 2kj6A16 ASP 86 H -0.84 0.21 0.13 -0.55 8.40 7.35 2kj6A16 ASP 86 HA -0.08 0.12 0.49 -0.75 4.63 4.41 2kj6A16 ASP 86 HB2 -0.12 0.04 0.20 -0.04 2.71 2.78 2kj6A16 ASP 86 HB3 -0.16 0.03 0.08 -0.04 2.70 2.60 2kj6A16 GLY 87 H -0.71 -0.05 -0.58 -0.55 8.43 6.54 2kj6A16 GLY 87 HA2 0.17 0.40 0.64 -0.51 4.01 4.70 2kj6A16 GLY 87 HA3 -0.06 0.02 0.32 -0.51 4.01 3.77 2kj6A16 PHE 88 H 0.35 0.22 -0.03 -0.55 8.34 8.33 2kj6A16 PHE 88 HA 0.32 -0.01 0.52 -0.75 4.62 4.69 2kj6A16 PHE 88 HB2 0.15 -0.01 0.01 -0.04 3.15 3.26 2kj6A16 PHE 88 HB3 0.14 0.00 -0.09 -0.04 3.06 3.07 2kj6A16 PHE 88 HD2 0.15 0.01 -0.10 -0.04 7.28 7.31 2kj6A16 PHE 88 HE2 0.18 0.05 0.05 -0.04 7.38 7.62 2kj6A16 PHE 88 HZ 0.22 -0.05 0.08 -0.04 7.32 7.53 2kj6A16 ARG 89 H 0.28 0.11 0.02 -0.55 8.46 8.32 2kj6A16 ARG 89 HA 0.24 0.27 0.96 -0.75 4.34 5.05 2kj6A16 ARG 89 HB2 0.24 0.24 0.31 -0.04 1.90 2.65 2kj6A16 ARG 89 HB3 0.24 0.01 0.08 -0.04 1.80 2.09 2kj6A16 ARG 89 HG2 0.17 0.06 -0.07 -0.04 1.67 1.80 2kj6A16 ARG 89 HG3 0.12 0.04 0.07 -0.04 1.67 1.86 2kj6A16 ARG 89 HD2 0.10 0.00 -0.02 -0.04 3.22 3.26 2kj6A16 ARG 89 HD3 0.16 0.05 0.02 -0.04 3.22 3.41 2kj6A16 LEU 90 H 0.20 0.63 0.12 -0.55 8.37 8.77 2kj6A16 LEU 90 HA 0.08 0.05 0.56 -0.75 4.35 4.29 2kj6A16 LEU 90 HB2 0.12 0.06 0.06 -0.04 1.64 1.84 2kj6A16 LEU 90 HB3 0.07 -0.02 -0.07 -0.04 1.64 1.58 2kj6A16 LEU 90 HG 0.13 -0.05 -0.27 -0.04 1.64 1.40 2kj6A16 LEU 90 HD13 0.04 0.01 -0.13 -0.04 0.93 0.80 2kj6A16 LEU 90 HD23 0.01 -0.00 -0.17 -0.04 0.89 0.69 2kj6A16 HIS 91 H 0.13 0.69 0.14 -0.55 8.41 8.82 2kj6A16 HIS 91 HA 0.13 0.30 0.94 -0.75 4.63 5.25 2kj6A16 HIS 91 HB2 0.29 0.01 0.08 -0.04 3.26 3.60 2kj6A16 HIS 91 HB3 0.12 -0.09 0.26 -0.04 3.20 3.45 2kj6A16 HIS 91 HD2 0.13 0.04 -0.09 -0.04 6.97 7.00 2kj6A16 HIS 91 HE1 0.08 -0.04 -0.08 -0.04 7.75 7.67 2kj6A16 ILE 92 H 0.02 0.70 0.25 -0.55 8.25 8.66 2kj6A16 ILE 92 HA -0.03 0.11 0.46 -0.75 4.18 3.96 2kj6A16 ILE 92 HB 0.15 -0.13 0.17 -0.04 1.89 2.04 2kj6A16 ILE 92 HG12 0.02 -0.02 -0.13 -0.04 1.49 1.31 2kj6A16 ILE 92 HG13 0.07 0.12 -0.06 -0.04 1.21 1.29 2kj6A16 ILE 92 HG23 0.04 0.02 -0.25 -0.04 0.93 0.69 2kj6A16 ILE 92 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 2kj6A16 ILE 93 H -0.06 0.76 0.23 -0.55 8.25 8.63 2kj6A16 ILE 93 HA -0.14 0.05 0.57 -0.75 4.18 3.91 2kj6A16 ILE 93 HB -0.03 -0.08 0.12 -0.04 1.89 1.86 2kj6A16 ILE 93 HG12 -0.02 0.09 0.02 -0.04 1.49 1.53 2kj6A16 ILE 93 HG13 0.01 -0.03 -0.03 -0.04 1.21 1.12 2kj6A16 ILE 93 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.77 2kj6A16 ILE 93 HD13 0.04 0.00 -0.07 -0.04 0.88 0.81 2kj6A16 ASP 94 H -0.14 0.27 0.21 -0.55 8.40 8.19 2kj6A16 ASP 94 HA -0.04 0.16 0.82 -0.75 4.63 4.82 2kj6A16 ASP 94 HB2 -0.25 0.02 0.13 -0.04 2.71 2.56 2kj6A16 ASP 94 HB3 -0.30 -0.32 0.36 -0.04 2.70 2.40 2kj6A16 LEU 95 H -0.03 0.51 0.17 -0.55 8.37 8.47 2kj6A16 LEU 95 HA -0.04 0.18 0.84 -0.75 4.35 4.58 2kj6A16 LEU 95 HB2 -0.01 0.09 0.03 -0.04 1.64 1.71 2kj6A16 LEU 95 HB3 -0.01 -0.02 0.09 -0.04 1.64 1.66 2kj6A16 LEU 95 HG -0.03 -0.10 -0.37 -0.04 1.64 1.10 2kj6A16 LEU 95 HD13 0.00 0.00 -0.04 -0.04 0.93 0.84 2kj6A16 LEU 95 HD23 -0.02 0.03 -0.00 -0.04 0.89 0.87 2kj6A16 ASP 96 H -0.02 0.04 0.18 -0.55 8.40 8.05 2kj6A16 ASP 96 HA -0.01 0.11 0.48 -0.75 4.63 4.46 2kj6A16 ASP 96 HB2 -0.00 0.03 0.01 -0.04 2.71 2.70 2kj6A16 ASP 96 HB3 -0.00 -0.04 0.08 -0.04 2.70 2.70 2kj6A16 PRO 97 HA -0.01 0.11 0.16 -0.51 4.44 4.20 2kj6A16 PRO 97 HB2 -0.01 0.00 0.08 -0.04 2.28 2.31 2kj6A16 PRO 97 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 2kj6A16 PRO 97 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.07 2kj6A16 PRO 97 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 2kj6A16 PRO 97 HD2 -0.00 0.04 0.16 -0.04 3.68 3.84 2kj6A16 PRO 97 HD3 -0.01 0.25 0.34 -0.04 3.65 4.20