============================================================================= 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 7.543 -7.074 -29.111 -99.200 -91.000 HIS 4 0.900 5.030 -0.275 -29.096 -99.200 -91.000 HIS 5 0.900 12.249 -5.180 -23.498 -99.200 -91.000 HIS 6 0.900 4.923 -5.368 -23.714 -99.200 -91.000 HIS 7 0.900 8.530 -5.752 -16.950 -99.200 -91.000 HIS 8 0.900 5.349 -13.668 -22.371 -99.200 -91.000 HIS 10 0.900 8.898 -10.276 -13.033 -99.200 -91.000 HIS 16 0.900 -5.621 -7.845 -5.966 -99.200 -91.000 HIS 18 0.900 -8.730 -3.224 -2.113 -99.200 -91.000 HIS 21 0.900 -4.288 10.494 -0.900 -99.200 -91.000 PHE 27 1.000 -7.022 7.477 -4.574 -99.200 -91.000 PHE 33 1.000 6.469 -3.650 -4.901 -99.200 -91.000 TRP 47 1.040 17.539 9.048 3.041 -99.200 -91.000 TRP6 47 1.020 19.220 7.448 2.629 -99.200 -91.000 TYR 62 0.840 -7.437 1.811 9.116 -99.200 -91.000 PHE 81 1.000 7.925 -16.791 4.945 -99.200 -91.000 PHE 82 1.000 1.218 -13.296 10.396 -99.200 -91.000 PHE 85 1.000 -4.438 -10.491 -1.395 -99.200 -91.000 PHE 88 1.000 -1.596 -7.106 5.138 -99.200 -91.000 HIS 91 0.900 -8.081 6.500 6.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kj6A19 MET 1 HA 0.00 -0.07 0.21 -0.75 4.52 3.91 2kj6A19 MET 1 HB2 -0.01 -0.01 0.01 -0.04 2.15 2.10 2kj6A19 MET 1 HB3 -0.00 -0.03 -0.03 -0.04 2.03 1.93 2kj6A19 MET 1 HG2 0.01 -0.01 0.04 -0.04 2.63 2.63 2kj6A19 MET 1 HG3 0.01 0.00 0.03 -0.04 2.56 2.56 2kj6A19 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2kj6A19 GLY 2 H 0.00 0.05 0.10 -0.55 8.43 8.03 2kj6A19 GLY 2 HA2 0.01 -0.02 0.32 -0.51 4.01 3.81 2kj6A19 GLY 2 HA3 -0.04 0.16 0.69 -0.51 4.01 4.31 2kj6A19 HIS 3 H 0.02 0.19 0.12 -0.55 8.41 8.20 2kj6A19 HIS 3 HA -0.02 0.17 0.81 -0.75 4.63 4.84 2kj6A19 HIS 3 HB2 0.02 0.04 -0.17 -0.04 3.26 3.11 2kj6A19 HIS 3 HB3 0.02 -0.04 0.02 -0.04 3.20 3.16 2kj6A19 HIS 3 HD2 0.11 0.01 0.03 -0.04 6.97 7.07 2kj6A19 HIS 3 HE1 -0.03 -0.04 -0.06 -0.04 7.75 7.56 2kj6A19 HIS 4 H -0.06 0.18 0.04 -0.55 8.41 8.02 2kj6A19 HIS 4 HA -0.05 0.06 0.58 -0.75 4.63 4.46 2kj6A19 HIS 4 HB2 -0.09 -0.02 0.11 -0.04 3.26 3.22 2kj6A19 HIS 4 HB3 -0.07 0.06 -0.04 -0.04 3.20 3.11 2kj6A19 HIS 4 HD2 -0.02 0.00 -0.01 -0.04 6.97 6.89 2kj6A19 HIS 4 HE1 0.00 0.04 -0.05 -0.04 7.75 7.69 2kj6A19 HIS 5 H 0.06 0.16 0.23 -0.55 8.41 8.32 2kj6A19 HIS 5 HA -0.14 0.04 0.52 -0.75 4.63 4.29 2kj6A19 HIS 5 HB2 -0.03 0.03 0.13 -0.04 3.26 3.36 2kj6A19 HIS 5 HB3 -0.03 -0.02 0.17 -0.04 3.20 3.27 2kj6A19 HIS 5 HD2 0.00 -0.01 0.02 -0.04 6.97 6.95 2kj6A19 HIS 5 HE1 -0.08 -0.04 -0.09 -0.04 7.75 7.50 2kj6A19 HIS 6 H -0.53 0.24 0.22 -0.55 8.41 7.79 2kj6A19 HIS 6 HA -0.33 0.09 0.39 -0.75 4.63 4.04 2kj6A19 HIS 6 HB2 -0.10 -0.13 0.14 -0.04 3.26 3.13 2kj6A19 HIS 6 HB3 -0.10 0.13 -0.22 -0.04 3.20 2.97 2kj6A19 HIS 6 HD2 0.00 0.08 -0.07 -0.04 6.97 6.93 2kj6A19 HIS 6 HE1 0.05 -0.03 -0.04 -0.04 7.75 7.69 2kj6A19 HIS 7 H 0.03 0.16 0.09 -0.55 8.41 8.14 2kj6A19 HIS 7 HA -0.08 0.08 0.59 -0.75 4.63 4.46 2kj6A19 HIS 7 HB2 0.03 0.02 0.10 -0.04 3.26 3.38 2kj6A19 HIS 7 HB3 0.02 -0.05 -0.13 -0.04 3.20 3.00 2kj6A19 HIS 7 HD2 -0.03 0.03 -0.03 -0.04 6.97 6.89 2kj6A19 HIS 7 HE1 -0.04 0.03 -0.02 -0.04 7.75 7.67 2kj6A19 HIS 8 H 0.08 0.18 0.22 -0.55 8.41 8.35 2kj6A19 HIS 8 HA -0.08 0.13 0.53 -0.75 4.63 4.45 2kj6A19 HIS 8 HB2 -0.08 0.04 0.11 -0.04 3.26 3.29 2kj6A19 HIS 8 HB3 -0.01 -0.03 0.17 -0.04 3.20 3.28 2kj6A19 HIS 8 HD2 -0.01 0.01 0.03 -0.04 6.97 6.96 2kj6A19 HIS 8 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 2kj6A19 SER 9 H 0.15 0.11 -0.03 -0.55 8.46 8.14 2kj6A19 SER 9 HA -0.03 0.07 0.47 -0.75 4.49 4.24 2kj6A19 SER 9 HB2 -0.02 0.04 -0.06 -0.04 3.95 3.87 2kj6A19 SER 9 HB3 -0.21 0.17 -0.05 -0.04 3.93 3.80 2kj6A19 HIS 10 H 0.04 0.14 -0.08 -0.55 8.41 7.96 2kj6A19 HIS 10 HA -0.04 0.18 0.44 -0.75 4.63 4.46 2kj6A19 HIS 10 HB2 -0.15 -0.01 -0.20 -0.04 3.26 2.86 2kj6A19 HIS 10 HB3 -0.15 -0.17 0.13 -0.04 3.20 2.97 2kj6A19 HIS 10 HD2 -0.01 0.08 0.08 -0.04 6.97 7.07 2kj6A19 HIS 10 HE1 -0.07 0.00 -0.01 -0.04 7.75 7.63 2kj6A19 GLY 11 H 0.05 0.12 0.07 -0.55 8.43 8.13 2kj6A19 GLY 11 HA2 -0.02 0.04 0.27 -0.51 4.01 3.79 2kj6A19 GLY 11 HA3 -0.02 0.08 0.37 -0.51 4.01 3.94 2kj6A19 ASP 12 H -0.02 0.06 -0.16 -0.55 8.40 7.74 2kj6A19 ASP 12 HA -0.06 0.15 0.33 -0.75 4.63 4.31 2kj6A19 ASP 12 HB2 -0.11 -0.05 0.13 -0.04 2.71 2.64 2kj6A19 ASP 12 HB3 -0.06 0.04 0.07 -0.04 2.70 2.71 2kj6A19 ASP 13 H -0.03 0.49 0.33 -0.55 8.40 8.64 2kj6A19 ASP 13 HA -0.01 0.02 0.35 -0.75 4.63 4.24 2kj6A19 ASP 13 HB2 0.01 -0.01 -0.11 -0.04 2.71 2.56 2kj6A19 ASP 13 HB3 0.04 0.02 0.15 -0.04 2.70 2.88 2kj6A19 SER 14 H -0.06 0.09 -0.10 -0.55 8.46 7.85 2kj6A19 SER 14 HA -0.11 0.14 0.25 -0.75 4.49 4.01 2kj6A19 SER 14 HB2 -0.20 0.04 -0.04 -0.04 3.95 3.71 2kj6A19 SER 14 HB3 -0.08 -0.08 -0.04 -0.04 3.93 3.69 2kj6A19 VAL 15 H -0.11 0.61 0.50 -0.55 8.24 8.68 2kj6A19 VAL 15 HA -0.68 0.07 0.72 -0.75 4.13 3.49 2kj6A19 VAL 15 HB -0.06 -0.02 0.02 -0.04 2.12 2.02 2kj6A19 VAL 15 HG13 0.13 0.06 0.11 -0.04 0.97 1.23 2kj6A19 VAL 15 HG23 0.01 0.06 -0.03 -0.04 0.95 0.95 2kj6A19 HIS 16 H -1.49 0.15 0.08 -0.55 8.41 6.60 2kj6A19 HIS 16 HA -0.25 0.21 0.73 -0.75 4.63 4.57 2kj6A19 HIS 16 HB2 -0.40 -0.01 0.15 -0.04 3.26 2.96 2kj6A19 HIS 16 HB3 -0.21 -0.01 -0.04 -0.04 3.20 2.90 2kj6A19 HIS 16 HD2 -0.16 0.01 -0.25 -0.04 6.97 6.53 2kj6A19 HIS 16 HE1 0.04 -0.02 -0.03 -0.04 7.75 7.69 2kj6A19 LEU 17 H -0.04 0.85 0.26 -0.55 8.37 8.89 2kj6A19 LEU 17 HA 0.16 0.20 0.87 -0.75 4.35 4.82 2kj6A19 LEU 17 HB2 0.02 0.01 0.14 -0.04 1.64 1.78 2kj6A19 LEU 17 HB3 0.07 -0.03 -0.03 -0.04 1.64 1.61 2kj6A19 LEU 17 HG 0.02 0.05 -0.18 -0.04 1.64 1.49 2kj6A19 LEU 17 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.76 2kj6A19 LEU 17 HD23 0.11 0.01 -0.11 -0.04 0.89 0.86 2kj6A19 HIS 18 H 0.28 0.34 0.20 -0.55 8.41 8.69 2kj6A19 HIS 18 HA -0.00 0.26 0.80 -0.75 4.63 4.94 2kj6A19 HIS 18 HB2 0.03 -0.04 0.11 -0.04 3.26 3.32 2kj6A19 HIS 18 HB3 -0.01 0.04 -0.08 -0.04 3.20 3.11 2kj6A19 HIS 18 HD2 0.08 0.16 -0.08 -0.04 6.97 7.10 2kj6A19 HIS 18 HE1 -0.06 -0.01 -0.09 -0.04 7.75 7.54 2kj6A19 ILE 19 H 0.00 0.83 0.39 -0.55 8.25 8.92 2kj6A19 ILE 19 HA 0.13 0.16 0.79 -0.75 4.18 4.51 2kj6A19 ILE 19 HB 0.11 -0.09 0.12 -0.04 1.89 1.98 2kj6A19 ILE 19 HG12 0.04 0.16 -0.02 -0.04 1.49 1.62 2kj6A19 ILE 19 HG13 0.10 -0.04 -0.06 -0.04 1.21 1.16 2kj6A19 ILE 19 HG23 0.36 -0.01 -0.10 -0.04 0.93 1.13 2kj6A19 ILE 19 HD13 0.08 -0.01 -0.17 -0.04 0.88 0.74 2kj6A19 THR 20 H 0.17 0.59 0.36 -0.55 8.28 8.86 2kj6A19 THR 20 HA 0.33 0.47 1.04 -0.75 4.39 5.48 2kj6A19 THR 20 HB 0.16 -0.11 0.08 -0.04 4.32 4.41 2kj6A19 THR 20 HG23 0.13 0.05 -0.08 -0.04 1.22 1.27 2kj6A19 HIS 21 H 0.54 0.34 0.24 -0.55 8.41 8.98 2kj6A19 HIS 21 HA 0.02 0.19 0.96 -0.75 4.63 5.05 2kj6A19 HIS 21 HB2 -0.36 0.06 0.19 -0.04 3.26 3.10 2kj6A19 HIS 21 HB3 -0.15 -0.19 0.07 -0.04 3.20 2.88 2kj6A19 HIS 21 HD2 -0.13 0.00 -0.09 -0.04 6.97 6.71 2kj6A19 HIS 21 HE1 -0.10 0.02 0.01 -0.04 7.75 7.64 2kj6A19 ALA 22 H -0.12 0.37 0.30 -0.55 8.40 8.40 2kj6A19 ALA 22 HA 0.09 0.10 0.32 -0.75 4.34 4.10 2kj6A19 ALA 22 HB3 -0.08 0.03 0.09 -0.04 1.41 1.41 2kj6A19 ASN 23 H 0.10 0.00 -0.28 -0.55 8.53 7.81 2kj6A19 ASN 23 HA 0.03 0.14 0.48 -0.75 4.76 4.66 2kj6A19 ASN 23 HB2 0.04 0.07 0.07 -0.04 2.88 3.03 2kj6A19 ASN 23 HB3 -0.00 -0.05 0.02 -0.04 2.79 2.72 2kj6A19 ASN 23 HD21 0.00 0.05 0.02 -0.04 7.03 7.06 2kj6A19 ASN 23 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.69 2kj6A19 LEU 24 H 0.09 0.27 -0.40 -0.55 8.37 7.78 2kj6A19 LEU 24 HA 0.05 0.17 0.96 -0.75 4.35 4.78 2kj6A19 LEU 24 HB2 0.05 -0.01 0.16 -0.04 1.64 1.79 2kj6A19 LEU 24 HB3 0.11 -0.07 0.02 -0.04 1.64 1.66 2kj6A19 LEU 24 HG -0.07 -0.07 -0.39 -0.04 1.64 1.07 2kj6A19 LEU 24 HD13 -0.14 0.00 -0.04 -0.04 0.93 0.71 2kj6A19 LEU 24 HD23 0.00 0.06 -0.02 -0.04 0.89 0.90 2kj6A19 LYS 25 H 0.06 0.23 0.09 -0.55 8.42 8.25 2kj6A19 LYS 25 HA 0.09 0.20 0.44 -0.75 4.32 4.30 2kj6A19 LYS 25 HB2 0.04 0.03 0.08 -0.04 1.87 1.97 2kj6A19 LYS 25 HB3 0.05 0.06 0.06 -0.04 1.79 1.91 2kj6A19 LYS 25 HG2 0.04 -0.04 0.09 -0.04 1.46 1.51 2kj6A19 LYS 25 HG3 0.04 0.01 -0.12 -0.04 1.46 1.34 2kj6A19 LYS 25 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 2kj6A19 LYS 25 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 2kj6A19 LYS 25 HE2 0.02 0.01 -0.00 -0.04 2.99 2.97 2kj6A19 LYS 25 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2kj6A19 SER 26 H 0.08 0.00 -0.30 -0.55 8.46 7.71 2kj6A19 SER 26 HA 0.04 0.20 0.65 -0.75 4.49 4.62 2kj6A19 SER 26 HB2 0.04 0.00 0.04 -0.04 3.95 3.99 2kj6A19 SER 26 HB3 0.07 -0.02 -0.01 -0.04 3.93 3.93 2kj6A19 PHE 27 H 0.21 0.31 -0.55 -0.55 8.34 7.76 2kj6A19 PHE 27 HA 0.02 0.06 0.44 -0.75 4.62 4.39 2kj6A19 PHE 27 HB2 0.02 -0.09 0.10 -0.04 3.15 3.15 2kj6A19 PHE 27 HB3 0.08 0.04 0.36 -0.04 3.06 3.50 2kj6A19 PHE 27 HD2 0.06 -0.11 -0.02 -0.04 7.28 7.17 2kj6A19 PHE 27 HE2 0.06 -0.01 -0.10 -0.04 7.38 7.28 2kj6A19 PHE 27 HZ 0.01 0.00 -0.05 -0.04 7.32 7.24 2kj6A19 SER 28 H -0.16 0.35 0.16 -0.55 8.46 8.26 2kj6A19 SER 28 HA -0.09 0.34 0.86 -0.75 4.49 4.85 2kj6A19 SER 28 HB2 -0.04 -0.02 0.16 -0.04 3.95 4.00 2kj6A19 SER 28 HB3 0.00 -0.02 0.02 -0.04 3.93 3.89 2kj6A19 ALA 29 H -0.38 0.64 0.14 -0.55 8.40 8.25 2kj6A19 ALA 29 HA -0.26 0.15 0.82 -0.75 4.34 4.30 2kj6A19 ALA 29 HB3 -0.46 -0.00 0.02 -0.04 1.41 0.92 2kj6A19 ASP 30 H -0.15 0.17 0.16 -0.55 8.40 8.03 2kj6A19 ASP 30 HA -0.31 0.19 0.87 -0.75 4.63 4.63 2kj6A19 ASP 30 HB2 -0.30 0.03 -0.03 -0.04 2.71 2.38 2kj6A19 ASP 30 HB3 -0.16 -0.02 0.14 -0.04 2.70 2.62 2kj6A19 ALA 31 H -0.10 0.72 0.25 -0.55 8.40 8.72 2kj6A19 ALA 31 HA -0.01 0.13 0.99 -0.75 4.34 4.70 2kj6A19 ALA 31 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 2kj6A19 ARG 32 H 0.03 0.15 0.17 -0.55 8.46 8.26 2kj6A19 ARG 32 HA -0.02 0.63 1.09 -0.75 4.34 5.28 2kj6A19 ARG 32 HB2 -0.06 -0.05 -0.00 -0.04 1.90 1.74 2kj6A19 ARG 32 HB3 0.02 0.01 -0.12 -0.04 1.80 1.67 2kj6A19 ARG 32 HG2 0.03 -0.01 0.09 -0.04 1.67 1.74 2kj6A19 ARG 32 HG3 0.02 -0.03 -0.13 -0.04 1.67 1.50 2kj6A19 ARG 32 HD2 -0.01 -0.04 -0.06 -0.04 3.22 3.06 2kj6A19 ARG 32 HD3 0.03 0.04 -0.05 -0.04 3.22 3.20 2kj6A19 PHE 33 H 0.03 0.38 0.30 -0.55 8.34 8.51 2kj6A19 PHE 33 HA -0.03 0.05 0.42 -0.75 4.62 4.31 2kj6A19 PHE 33 HB2 -0.02 0.08 -0.28 -0.04 3.15 2.89 2kj6A19 PHE 33 HB3 -0.03 0.05 -0.07 -0.04 3.06 2.97 2kj6A19 PHE 33 HD2 -0.01 0.16 0.11 -0.04 7.28 7.49 2kj6A19 PHE 33 HE2 -0.00 -0.01 0.03 -0.04 7.38 7.35 2kj6A19 PHE 33 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 2kj6A19 SER 34 H -1.20 0.07 0.16 -0.55 8.46 6.94 2kj6A19 SER 34 HA -0.12 0.63 0.82 -0.75 4.49 5.07 2kj6A19 SER 34 HB2 -0.13 -0.06 0.07 -0.04 3.95 3.79 2kj6A19 SER 34 HB3 -0.30 -0.01 0.13 -0.04 3.93 3.70 2kj6A19 PRO 35 HA 0.08 0.09 0.41 -0.51 4.44 4.51 2kj6A19 PRO 35 HB2 0.10 0.03 -0.04 -0.04 2.28 2.32 2kj6A19 PRO 35 HB3 0.12 0.12 0.25 -0.04 2.02 2.47 2kj6A19 PRO 35 HG2 0.07 -0.01 0.13 -0.04 2.03 2.17 2kj6A19 PRO 35 HG3 0.08 0.13 0.23 -0.04 2.03 2.42 2kj6A19 PRO 35 HD2 0.01 -0.03 0.21 -0.04 3.68 3.83 2kj6A19 PRO 35 HD3 -0.02 0.64 0.56 -0.04 3.65 4.80 2kj6A19 GLN 36 H 0.03 0.13 -0.42 -0.55 8.47 7.67 2kj6A19 GLN 36 HA 0.07 0.08 0.41 -0.75 4.36 4.17 2kj6A19 GLN 36 HB2 0.02 -0.01 -0.00 -0.04 2.15 2.12 2kj6A19 GLN 36 HB3 0.03 0.02 0.13 -0.04 2.02 2.15 2kj6A19 GLN 36 HG2 0.07 0.05 -0.08 -0.04 2.40 2.39 2kj6A19 GLN 36 HG3 0.04 -0.01 -0.03 -0.04 2.39 2.35 2kj6A19 GLN 36 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2kj6A19 GLN 36 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 2kj6A19 MET 37 H 0.11 0.18 -0.86 -0.55 8.47 7.35 2kj6A19 MET 37 HA 0.15 0.03 0.53 -0.75 4.52 4.47 2kj6A19 MET 37 HB2 0.44 0.09 0.10 -0.04 2.15 2.74 2kj6A19 MET 37 HB3 0.14 -0.00 0.05 -0.04 2.03 2.17 2kj6A19 MET 37 HG2 0.04 0.02 -0.21 -0.04 2.63 2.44 2kj6A19 MET 37 HG3 0.13 -0.04 0.05 -0.04 2.56 2.66 2kj6A19 MET 37 HE3 -0.18 -0.01 -0.05 -0.04 2.10 1.82 2kj6A19 SER 38 H 0.07 0.12 0.21 -0.55 8.46 8.32 2kj6A19 SER 38 HA 0.02 0.36 1.00 -0.75 4.49 5.12 2kj6A19 SER 38 HB2 0.03 -0.15 0.09 -0.04 3.95 3.87 2kj6A19 SER 38 HB3 0.01 0.09 0.15 -0.04 3.93 4.15 2kj6A19 VAL 39 H -0.00 0.39 0.34 -0.55 8.24 8.41 2kj6A19 VAL 39 HA -0.01 0.07 0.46 -0.75 4.13 3.89 2kj6A19 VAL 39 HB -0.01 -0.07 0.22 -0.04 2.12 2.21 2kj6A19 VAL 39 HG13 -0.01 0.01 0.01 -0.04 0.97 0.93 2kj6A19 VAL 39 HG23 -0.02 0.03 0.13 -0.04 0.95 1.05 2kj6A19 GLU 40 H 0.00 0.58 -0.06 -0.55 8.60 8.58 2kj6A19 GLU 40 HA -0.00 0.08 0.42 -0.75 4.29 4.03 2kj6A19 GLU 40 HB2 -0.00 -0.04 -0.08 -0.04 2.09 1.93 2kj6A19 GLU 40 HB3 0.01 0.00 0.03 -0.04 1.99 1.99 2kj6A19 GLU 40 HG2 0.02 0.00 -0.24 -0.04 2.34 2.08 2kj6A19 GLU 40 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.30 2kj6A19 ALA 41 H 0.02 0.17 -0.37 -0.55 8.40 7.67 2kj6A19 ALA 41 HA 0.05 0.07 0.26 -0.75 4.34 3.97 2kj6A19 ALA 41 HB3 0.05 0.06 0.12 -0.04 1.41 1.60 2kj6A19 VAL 42 H 0.00 0.31 -0.17 -0.55 8.24 7.83 2kj6A19 VAL 42 HA -0.01 0.07 0.46 -0.75 4.13 3.89 2kj6A19 VAL 42 HB -0.06 0.01 0.08 -0.04 2.12 2.11 2kj6A19 VAL 42 HG13 -0.02 0.03 0.05 -0.04 0.97 0.99 2kj6A19 VAL 42 HG23 -0.04 -0.00 -0.00 -0.04 0.95 0.86 2kj6A19 LYS 43 H 0.02 0.44 -0.20 -0.55 8.42 8.12 2kj6A19 LYS 43 HA 0.05 0.07 0.54 -0.75 4.32 4.22 2kj6A19 LYS 43 HB2 0.01 0.08 0.19 -0.04 1.87 2.11 2kj6A19 LYS 43 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 2kj6A19 LYS 43 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 2kj6A19 LYS 43 HG3 -0.00 0.19 0.09 -0.04 1.46 1.70 2kj6A19 LYS 43 HD2 -0.02 -0.06 -0.04 -0.04 1.69 1.53 2kj6A19 LYS 43 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 2kj6A19 LYS 43 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 2kj6A19 LYS 43 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.90 2kj6A19 GLU 44 H 0.08 0.64 -0.03 -0.55 8.60 8.75 2kj6A19 GLU 44 HA 0.42 0.04 0.47 -0.75 4.29 4.47 2kj6A19 GLU 44 HB2 0.12 0.11 0.11 -0.04 2.09 2.40 2kj6A19 GLU 44 HB3 0.25 -0.02 0.02 -0.04 1.99 2.20 2kj6A19 GLU 44 HG2 0.11 -0.03 0.02 -0.04 2.34 2.40 2kj6A19 GLU 44 HG3 0.07 0.34 0.03 -0.04 2.34 2.74 2kj6A19 LYS 45 H 0.09 0.42 -0.30 -0.55 8.42 8.07 2kj6A19 LYS 45 HA 0.04 0.03 0.36 -0.75 4.32 4.00 2kj6A19 LYS 45 HB2 0.03 0.10 0.15 -0.04 1.87 2.11 2kj6A19 LYS 45 HB3 0.02 0.10 0.19 -0.04 1.79 2.06 2kj6A19 LYS 45 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.26 2kj6A19 LYS 45 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 2kj6A19 LYS 45 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 2kj6A19 LYS 45 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 2kj6A19 LYS 45 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2kj6A19 LYS 45 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2kj6A19 LEU 46 H 0.07 0.66 -0.06 -0.55 8.37 8.49 2kj6A19 LEU 46 HA 0.03 -0.10 0.43 -0.75 4.35 3.96 2kj6A19 LEU 46 HB2 0.08 0.11 0.20 -0.04 1.64 1.98 2kj6A19 LEU 46 HB3 0.05 0.02 0.09 -0.04 1.64 1.77 2kj6A19 LEU 46 HG 0.02 0.20 0.13 -0.04 1.64 1.94 2kj6A19 LEU 46 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 2kj6A19 LEU 46 HD23 0.01 -0.04 0.02 -0.04 0.89 0.84 2kj6A19 TRP 47 H 0.26 0.57 -0.27 -0.55 7.97 7.98 2kj6A19 TRP 47 HA -0.01 -0.03 0.15 -0.75 4.62 3.99 2kj6A19 TRP 47 HB2 -0.01 0.02 0.12 -0.04 3.23 3.32 2kj6A19 TRP 47 HB3 -0.01 0.07 0.19 -0.04 3.23 3.44 2kj6A19 TRP 47 HD1 -0.00 -0.05 0.03 -0.04 7.22 7.16 2kj6A19 TRP 47 HE1 -0.00 -0.03 -0.03 -0.04 10.20 10.09 2kj6A19 TRP 47 HE3 -0.00 0.02 0.07 -0.04 7.59 7.63 2kj6A19 TRP 47 HZ2 -0.00 -0.02 -0.03 -0.04 7.44 7.35 2kj6A19 TRP 47 HZ3 -0.00 -0.04 -0.01 -0.04 7.13 7.04 2kj6A19 TRP 47 HH2 -0.00 -0.03 -0.02 -0.04 7.19 7.10 2kj6A19 LYS 48 H -0.02 0.47 -0.27 -0.55 8.42 8.04 2kj6A19 LYS 48 HA -0.61 0.05 0.46 -0.75 4.32 3.47 2kj6A19 LYS 48 HB2 -0.15 0.06 0.10 -0.04 1.87 1.84 2kj6A19 LYS 48 HB3 -0.26 -0.06 0.03 -0.04 1.79 1.46 2kj6A19 LYS 48 HG2 -0.88 -0.04 -0.01 -0.04 1.46 0.49 2kj6A19 LYS 48 HG3 -0.45 0.11 0.04 -0.04 1.46 1.13 2kj6A19 LYS 48 HD2 -0.07 -0.01 -0.05 -0.04 1.69 1.52 2kj6A19 LYS 48 HD3 -0.19 -0.03 -0.01 -0.04 1.68 1.41 2kj6A19 LYS 48 HE2 -0.29 -0.01 -0.02 -0.04 2.99 2.63 2kj6A19 LYS 48 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.99 2kj6A19 LYS 49 H -0.05 0.35 -0.31 -0.55 8.42 7.86 2kj6A19 LYS 49 HA -0.06 0.04 0.50 -0.75 4.32 4.04 2kj6A19 LYS 49 HB2 -0.02 0.04 0.08 -0.04 1.87 1.93 2kj6A19 LYS 49 HB3 -0.01 -0.15 0.22 -0.04 1.79 1.81 2kj6A19 LYS 49 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.32 2kj6A19 LYS 49 HG3 -0.01 -0.01 -0.20 -0.04 1.46 1.19 2kj6A19 LYS 49 HD2 -0.03 0.08 0.05 -0.04 1.69 1.74 2kj6A19 LYS 49 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2kj6A19 LYS 49 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2kj6A19 LYS 49 HE3 -0.02 0.00 -0.06 -0.04 2.99 2.88 2kj6A19 CYS 50 H -0.00 0.35 0.07 -0.55 8.50 8.37 2kj6A19 CYS 50 HA -0.01 0.18 0.74 -0.75 4.58 4.73 2kj6A19 CYS 50 HB2 0.00 -0.13 0.05 -0.04 2.97 2.85 2kj6A19 CYS 50 HB3 0.00 -0.03 -0.01 -0.04 2.97 2.89 2kj6A19 GLY 51 H 0.02 0.05 0.12 -0.55 8.43 8.07 2kj6A19 GLY 51 HA2 0.03 0.04 0.32 -0.51 4.01 3.89 2kj6A19 GLY 51 HA3 0.03 -0.03 0.28 -0.51 4.01 3.78 2kj6A19 THR 52 H 0.08 0.47 0.32 -0.55 8.28 8.59 2kj6A19 THR 52 HA 0.25 0.08 0.48 -0.75 4.39 4.44 2kj6A19 THR 52 HB 0.11 -0.08 0.12 -0.04 4.32 4.43 2kj6A19 THR 52 HG23 0.33 -0.02 -0.02 -0.04 1.22 1.47 2kj6A19 SER 53 H 0.05 0.12 -0.04 -0.55 8.46 8.04 2kj6A19 SER 53 HA 0.02 0.20 0.88 -0.75 4.49 4.84 2kj6A19 SER 53 HB2 0.01 0.00 -0.06 -0.04 3.95 3.86 2kj6A19 SER 53 HB3 0.02 0.07 -0.05 -0.04 3.93 3.93 2kj6A19 VAL 54 H 0.01 0.24 -0.03 -0.55 8.24 7.91 2kj6A19 VAL 54 HA 0.01 0.01 0.62 -0.75 4.13 4.01 2kj6A19 VAL 54 HB -0.00 0.20 0.09 -0.04 2.12 2.36 2kj6A19 VAL 54 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 2kj6A19 VAL 54 HG23 -0.00 0.00 0.13 -0.04 0.95 1.04 2kj6A19 ASN 55 H 0.00 0.16 0.22 -0.55 8.53 8.36 2kj6A19 ASN 55 HA -0.00 0.24 0.83 -0.75 4.76 5.07 2kj6A19 ASN 55 HB2 0.00 0.04 -0.07 -0.04 2.88 2.80 2kj6A19 ASN 55 HB3 0.00 -0.06 0.15 -0.04 2.79 2.84 2kj6A19 ASN 55 HD21 -0.00 -0.05 -0.17 -0.04 7.03 6.77 2kj6A19 ASN 55 HD22 -0.00 0.01 -0.11 -0.04 7.74 7.60 2kj6A19 SER 56 H -0.00 0.10 0.17 -0.55 8.46 8.18 2kj6A19 SER 56 HA -0.01 0.20 0.42 -0.75 4.49 4.34 2kj6A19 SER 56 HB2 -0.01 0.02 0.11 -0.04 3.95 4.03 2kj6A19 SER 56 HB3 -0.01 -0.03 0.18 -0.04 3.93 4.03 2kj6A19 MET 57 H -0.01 0.05 -0.67 -0.55 8.47 7.29 2kj6A19 MET 57 HA -0.04 0.42 0.97 -0.75 4.52 5.12 2kj6A19 MET 57 HB2 -0.02 -0.01 -0.11 -0.04 2.15 1.97 2kj6A19 MET 57 HB3 -0.01 -0.06 0.05 -0.04 2.03 1.97 2kj6A19 MET 57 HG2 -0.03 -0.01 -0.38 -0.04 2.63 2.16 2kj6A19 MET 57 HG3 -0.07 0.01 -0.20 -0.04 2.56 2.26 2kj6A19 MET 57 HE3 0.00 -0.01 -0.05 -0.04 2.10 1.99 2kj6A19 ALA 58 H -0.05 0.58 0.15 -0.55 8.40 8.53 2kj6A19 ALA 58 HA -0.02 0.16 0.79 -0.75 4.34 4.52 2kj6A19 ALA 58 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 2kj6A19 LEU 59 H -0.01 0.21 0.07 -0.55 8.37 8.11 2kj6A19 LEU 59 HA 0.01 0.12 0.70 -0.75 4.35 4.43 2kj6A19 LEU 59 HB2 0.01 -0.01 0.16 -0.04 1.64 1.75 2kj6A19 LEU 59 HB3 0.02 0.01 -0.05 -0.04 1.64 1.58 2kj6A19 LEU 59 HG -0.01 0.05 -0.09 -0.04 1.64 1.55 2kj6A19 LEU 59 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.84 2kj6A19 LEU 59 HD23 -0.01 0.01 -0.22 -0.04 0.89 0.63 2kj6A19 GLU 60 H 0.07 0.43 0.08 -0.55 8.60 8.63 2kj6A19 GLU 60 HA 0.05 0.08 0.79 -0.75 4.29 4.45 2kj6A19 GLU 60 HB2 0.33 0.19 0.26 -0.04 2.09 2.83 2kj6A19 GLU 60 HB3 0.17 -0.02 0.01 -0.04 1.99 2.11 2kj6A19 GLU 60 HG2 0.04 -0.06 -0.16 -0.04 2.34 2.13 2kj6A19 GLU 60 HG3 0.11 0.03 0.01 -0.04 2.34 2.45 2kj6A19 LEU 61 H 0.05 0.15 0.18 -0.55 8.37 8.21 2kj6A19 LEU 61 HA 0.25 0.28 0.83 -0.75 4.35 4.94 2kj6A19 LEU 61 HB2 0.10 0.03 -0.06 -0.04 1.64 1.67 2kj6A19 LEU 61 HB3 0.08 -0.12 0.13 -0.04 1.64 1.69 2kj6A19 LEU 61 HG 0.27 -0.01 -0.32 -0.04 1.64 1.54 2kj6A19 LEU 61 HD13 0.29 0.02 -0.13 -0.04 0.93 1.07 2kj6A19 LEU 61 HD23 0.09 -0.00 -0.11 -0.04 0.89 0.82 2kj6A19 TYR 62 H 0.47 0.74 0.36 -0.55 8.29 9.31 2kj6A19 TYR 62 HA 0.05 0.16 0.90 -0.75 4.56 4.92 2kj6A19 TYR 62 HB2 0.04 0.01 0.16 -0.04 3.06 3.24 2kj6A19 TYR 62 HB3 0.01 0.04 0.03 -0.04 2.98 3.03 2kj6A19 TYR 62 HD2 0.04 0.08 -0.13 -0.04 7.15 7.11 2kj6A19 TYR 62 HE2 0.09 0.02 -0.04 -0.04 6.85 6.87 2kj6A19 ASP 63 H 0.09 0.52 0.33 -0.55 8.40 8.79 2kj6A19 ASP 63 HA -0.06 0.17 0.76 -0.75 4.63 4.75 2kj6A19 ASP 63 HB2 -0.07 -0.02 0.14 -0.04 2.71 2.71 2kj6A19 ASP 63 HB3 0.01 0.11 0.08 -0.04 2.70 2.86 2kj6A19 ASP 64 H -0.10 0.06 0.05 -0.55 8.40 7.87 2kj6A19 ASP 64 HA -0.03 0.22 0.35 -0.75 4.63 4.42 2kj6A19 ASP 64 HB2 -0.08 0.05 -0.36 -0.04 2.71 2.29 2kj6A19 ASP 64 HB3 -0.06 -0.08 -0.02 -0.04 2.70 2.50 2kj6A19 SER 65 H -0.02 -0.07 -0.22 -0.55 8.46 7.60 2kj6A19 SER 65 HA -0.01 0.16 0.44 -0.75 4.49 4.33 2kj6A19 SER 65 HB2 0.00 -0.10 -0.02 -0.04 3.95 3.80 2kj6A19 SER 65 HB3 -0.00 0.08 0.02 -0.04 3.93 3.98 2kj6A19 GLY 66 H 0.03 -0.12 -0.25 -0.55 8.43 7.55 2kj6A19 GLY 66 HA2 0.11 0.11 0.21 -0.51 4.01 3.93 2kj6A19 GLY 66 HA3 0.05 0.25 0.89 -0.51 4.01 4.69 2kj6A19 SER 67 H 0.03 -0.15 0.13 -0.55 8.46 7.92 2kj6A19 SER 67 HA -0.03 0.27 0.94 -0.75 4.49 4.91 2kj6A19 SER 67 HB2 -0.01 -0.09 -0.01 -0.04 3.95 3.80 2kj6A19 SER 67 HB3 -0.03 0.10 0.01 -0.04 3.93 3.97 2kj6A19 LYS 68 H -0.13 0.20 0.14 -0.55 8.42 8.07 2kj6A19 LYS 68 HA -0.22 0.23 0.90 -0.75 4.32 4.47 2kj6A19 LYS 68 HB2 -0.15 -0.01 0.06 -0.04 1.87 1.73 2kj6A19 LYS 68 HB3 -0.43 0.03 0.04 -0.04 1.79 1.38 2kj6A19 LYS 68 HG2 -0.15 0.04 0.06 -0.04 1.46 1.37 2kj6A19 LYS 68 HG3 -0.17 -0.03 0.17 -0.04 1.46 1.39 2kj6A19 LYS 68 HD2 -0.07 -0.05 0.20 -0.04 1.69 1.73 2kj6A19 LYS 68 HD3 -0.07 0.04 0.05 -0.04 1.68 1.65 2kj6A19 LYS 68 HE2 -0.05 0.02 0.04 -0.04 2.99 2.96 2kj6A19 LYS 68 HE3 -0.05 0.00 0.07 -0.04 2.99 2.96 2kj6A19 VAL 69 H -0.01 0.66 0.35 -0.55 8.24 8.69 2kj6A19 VAL 69 HA -0.02 0.21 0.78 -0.75 4.13 4.34 2kj6A19 VAL 69 HB 0.02 -0.01 0.13 -0.04 2.12 2.22 2kj6A19 VAL 69 HG13 0.01 0.01 -0.15 -0.04 0.97 0.79 2kj6A19 VAL 69 HG23 0.13 0.01 -0.18 -0.04 0.95 0.87 2kj6A19 ALA 70 H -0.02 0.11 -0.06 -0.55 8.40 7.88 2kj6A19 ALA 70 HA 0.01 0.04 0.50 -0.75 4.34 4.14 2kj6A19 ALA 70 HB3 0.00 -0.02 0.21 -0.04 1.41 1.56 2kj6A19 VAL 71 H -0.01 0.29 0.26 -0.55 8.24 8.23 2kj6A19 VAL 71 HA -0.02 0.14 0.72 -0.75 4.13 4.23 2kj6A19 VAL 71 HB -0.02 0.10 -0.18 -0.04 2.12 1.98 2kj6A19 VAL 71 HG13 -0.02 0.03 0.07 -0.04 0.97 1.00 2kj6A19 VAL 71 HG23 -0.02 -0.01 -0.15 -0.04 0.95 0.73 2kj6A19 LEU 72 H -0.02 0.24 0.01 -0.55 8.37 8.06 2kj6A19 LEU 72 HA -0.02 0.07 0.55 -0.75 4.35 4.20 2kj6A19 LEU 72 HB2 -0.02 0.05 0.19 -0.04 1.64 1.83 2kj6A19 LEU 72 HB3 -0.02 0.01 0.10 -0.04 1.64 1.69 2kj6A19 LEU 72 HG -0.02 0.05 0.02 -0.04 1.64 1.65 2kj6A19 LEU 72 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.79 2kj6A19 LEU 72 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 2kj6A19 SER 73 H -0.02 0.39 0.03 -0.55 8.46 8.33 2kj6A19 SER 73 HA -0.01 0.24 0.89 -0.75 4.49 4.85 2kj6A19 SER 73 HB2 -0.01 -0.00 0.05 -0.04 3.95 3.95 2kj6A19 SER 73 HB3 -0.01 0.03 0.03 -0.04 3.93 3.93 2kj6A19 ASP 74 H -0.01 0.18 0.12 -0.55 8.40 8.14 2kj6A19 ASP 74 HA -0.01 0.19 0.98 -0.75 4.63 5.04 2kj6A19 ASP 74 HB2 -0.01 0.04 0.21 -0.04 2.71 2.91 2kj6A19 ASP 74 HB3 0.00 -0.01 0.12 -0.04 2.70 2.77 2kj6A19 ASP 75 H -0.01 0.31 -0.08 -0.55 8.40 8.08 2kj6A19 ASP 75 HA -0.01 0.22 0.83 -0.75 4.63 4.91 2kj6A19 ASP 75 HB2 -0.01 -0.10 0.02 -0.04 2.71 2.58 2kj6A19 ASP 75 HB3 -0.02 0.05 -0.05 -0.04 2.70 2.65 2kj6A19 SER 76 H -0.01 0.12 -0.02 -0.55 8.46 8.01 2kj6A19 SER 76 HA 0.00 0.05 0.62 -0.75 4.49 4.41 2kj6A19 SER 76 HB2 -0.01 0.06 0.08 -0.04 3.95 4.05 2kj6A19 SER 76 HB3 -0.00 0.07 0.17 -0.04 3.93 4.12 2kj6A19 ARG 77 H 0.00 0.06 -0.65 -0.55 8.46 7.33 2kj6A19 ARG 77 HA -0.00 0.26 0.83 -0.75 4.34 4.68 2kj6A19 ARG 77 HB2 0.03 0.03 -0.15 -0.04 1.90 1.76 2kj6A19 ARG 77 HB3 0.03 0.10 -0.00 -0.04 1.80 1.88 2kj6A19 ARG 77 HG2 0.01 -0.26 -0.22 -0.04 1.67 1.15 2kj6A19 ARG 77 HG3 0.02 0.06 -0.05 -0.04 1.67 1.66 2kj6A19 ARG 77 HD2 -0.00 0.08 -0.57 -0.04 3.22 2.69 2kj6A19 ARG 77 HD3 0.00 -0.02 -0.11 -0.04 3.22 3.05 2kj6A19 PRO 78 HA 0.05 0.29 0.47 -0.51 4.44 4.74 2kj6A19 PRO 78 HB2 0.11 -0.01 0.03 -0.04 2.28 2.36 2kj6A19 PRO 78 HB3 0.03 0.09 0.07 -0.04 2.02 2.16 2kj6A19 PRO 78 HG2 -0.04 -0.00 0.13 -0.04 2.03 2.07 2kj6A19 PRO 78 HG3 -0.11 0.06 0.07 -0.04 2.03 2.01 2kj6A19 PRO 78 HD2 -0.02 0.07 0.18 -0.04 3.68 3.87 2kj6A19 PRO 78 HD3 -0.03 0.18 0.12 -0.04 3.65 3.88 2kj6A19 LEU 79 H 0.04 0.51 0.30 -0.55 8.37 8.67 2kj6A19 LEU 79 HA 0.08 0.03 0.37 -0.75 4.35 4.08 2kj6A19 LEU 79 HB2 -0.07 0.06 0.18 -0.04 1.64 1.76 2kj6A19 LEU 79 HB3 -0.09 -0.04 0.12 -0.04 1.64 1.59 2kj6A19 LEU 79 HG -0.01 0.13 0.20 -0.04 1.64 1.92 2kj6A19 LEU 79 HD13 -0.09 -0.02 0.05 -0.04 0.93 0.83 2kj6A19 LEU 79 HD23 -0.01 0.01 0.06 -0.04 0.89 0.91 2kj6A19 GLY 80 H 0.09 0.43 -0.03 -0.55 8.43 8.37 2kj6A19 GLY 80 HA2 0.17 0.29 0.52 -0.51 4.01 4.48 2kj6A19 GLY 80 HA3 0.13 -0.04 0.44 -0.51 4.01 4.03 2kj6A19 PHE 81 H 0.27 0.31 -0.86 -0.55 8.34 7.51 2kj6A19 PHE 81 HA 0.07 0.13 0.70 -0.75 4.62 4.76 2kj6A19 PHE 81 HB2 0.06 -0.07 0.00 -0.04 3.15 3.09 2kj6A19 PHE 81 HB3 0.09 0.11 0.04 -0.04 3.06 3.25 2kj6A19 PHE 81 HD2 0.05 -0.00 -0.07 -0.04 7.28 7.22 2kj6A19 PHE 81 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.33 2kj6A19 PHE 81 HZ 0.01 -0.02 0.00 -0.04 7.32 7.27 2kj6A19 PHE 82 H 0.33 0.31 -0.04 -0.55 8.34 8.38 2kj6A19 PHE 82 HA -0.00 0.06 0.55 -0.75 4.62 4.47 2kj6A19 PHE 82 HB2 0.11 -0.03 0.15 -0.04 3.15 3.34 2kj6A19 PHE 82 HB3 0.13 0.07 0.21 -0.04 3.06 3.42 2kj6A19 PHE 82 HD2 0.09 -0.01 -0.07 -0.04 7.28 7.25 2kj6A19 PHE 82 HE2 0.04 -0.03 -0.01 -0.04 7.38 7.33 2kj6A19 PHE 82 HZ 0.02 -0.02 -0.00 -0.04 7.32 7.28 2kj6A19 SER 83 H 0.32 0.30 0.00 -0.55 8.46 8.53 2kj6A19 SER 83 HA -0.03 0.20 0.33 -0.75 4.49 4.23 2kj6A19 SER 83 HB2 0.05 -0.06 0.00 -0.04 3.95 3.91 2kj6A19 SER 83 HB3 -0.01 0.14 -0.05 -0.04 3.93 3.97 2kj6A19 PRO 84 HA 0.20 0.14 0.48 -0.51 4.44 4.75 2kj6A19 PRO 84 HB2 -0.16 -0.06 0.10 -0.04 2.28 2.12 2kj6A19 PRO 84 HB3 0.13 0.06 0.07 -0.04 2.02 2.24 2kj6A19 PRO 84 HG2 -0.08 0.04 0.07 -0.04 2.03 2.02 2kj6A19 PRO 84 HG3 0.00 0.08 0.06 -0.04 2.03 2.13 2kj6A19 PRO 84 HD2 -0.05 0.06 0.14 -0.04 3.68 3.79 2kj6A19 PRO 84 HD3 -0.04 0.20 0.09 -0.04 3.65 3.86 2kj6A19 PHE 85 H -0.08 0.16 -0.18 -0.55 8.34 7.68 2kj6A19 PHE 85 HA 0.51 -0.00 0.24 -0.75 4.62 4.61 2kj6A19 PHE 85 HB2 0.32 -0.05 0.03 -0.04 3.15 3.41 2kj6A19 PHE 85 HB3 0.31 0.25 0.22 -0.04 3.06 3.80 2kj6A19 PHE 85 HD2 0.13 0.05 -0.27 -0.04 7.28 7.15 2kj6A19 PHE 85 HE2 0.11 0.05 -0.02 -0.04 7.38 7.48 2kj6A19 PHE 85 HZ 0.11 0.03 0.02 -0.04 7.32 7.44 2kj6A19 ASP 86 H -0.19 0.15 0.01 -0.55 8.40 7.83 2kj6A19 ASP 86 HA -0.14 0.14 0.56 -0.75 4.63 4.43 2kj6A19 ASP 86 HB2 -0.42 -0.09 0.16 -0.04 2.71 2.32 2kj6A19 ASP 86 HB3 -0.16 -0.04 0.02 -0.04 2.70 2.48 2kj6A19 GLY 87 H -0.54 0.01 -0.07 -0.55 8.43 7.28 2kj6A19 GLY 87 HA2 0.07 0.20 0.24 -0.51 4.01 4.01 2kj6A19 GLY 87 HA3 -0.05 0.05 0.31 -0.51 4.01 3.80 2kj6A19 PHE 88 H 0.08 0.11 0.01 -0.55 8.34 7.98 2kj6A19 PHE 88 HA 0.13 0.30 0.54 -0.75 4.62 4.83 2kj6A19 PHE 88 HB2 0.14 0.04 0.16 -0.04 3.15 3.45 2kj6A19 PHE 88 HB3 0.11 0.02 0.00 -0.04 3.06 3.15 2kj6A19 PHE 88 HD2 0.16 0.08 -0.00 -0.04 7.28 7.48 2kj6A19 PHE 88 HE2 0.12 0.09 -0.08 -0.04 7.38 7.48 2kj6A19 PHE 88 HZ 0.14 0.07 -0.03 -0.04 7.32 7.46 2kj6A19 ARG 89 H 0.21 0.61 0.38 -0.55 8.46 9.10 2kj6A19 ARG 89 HA 0.15 0.18 0.94 -0.75 4.34 4.85 2kj6A19 ARG 89 HB2 0.03 -0.08 0.16 -0.04 1.90 1.97 2kj6A19 ARG 89 HB3 -0.08 0.02 -0.04 -0.04 1.80 1.66 2kj6A19 ARG 89 HG2 0.03 0.22 -0.24 -0.04 1.67 1.64 2kj6A19 ARG 89 HG3 -0.06 -0.00 -0.08 -0.04 1.67 1.48 2kj6A19 ARG 89 HD2 -0.05 0.01 -0.08 -0.04 3.22 3.06 2kj6A19 ARG 89 HD3 0.09 0.02 -0.12 -0.04 3.22 3.17 2kj6A19 LEU 90 H 0.14 0.56 0.18 -0.55 8.37 8.71 2kj6A19 LEU 90 HA 0.18 0.20 0.76 -0.75 4.35 4.73 2kj6A19 LEU 90 HB2 0.11 0.06 0.10 -0.04 1.64 1.86 2kj6A19 LEU 90 HB3 0.09 -0.05 -0.03 -0.04 1.64 1.60 2kj6A19 LEU 90 HG 0.13 0.02 -0.20 -0.04 1.64 1.55 2kj6A19 LEU 90 HD13 0.04 -0.00 -0.12 -0.04 0.93 0.81 2kj6A19 LEU 90 HD23 0.09 -0.00 -0.21 -0.04 0.89 0.73 2kj6A19 HIS 91 H 0.27 0.63 0.27 -0.55 8.41 9.04 2kj6A19 HIS 91 HA -0.01 0.20 0.83 -0.75 4.63 4.89 2kj6A19 HIS 91 HB2 -0.35 0.02 0.05 -0.04 3.26 2.93 2kj6A19 HIS 91 HB3 0.28 -0.07 0.23 -0.04 3.20 3.60 2kj6A19 HIS 91 HD2 -0.02 0.09 -0.15 -0.04 6.97 6.84 2kj6A19 HIS 91 HE1 0.06 -0.01 -0.06 -0.04 7.75 7.69 2kj6A19 ILE 92 H 0.01 0.62 0.28 -0.55 8.25 8.61 2kj6A19 ILE 92 HA -0.09 0.05 0.44 -0.75 4.18 3.82 2kj6A19 ILE 92 HB -0.51 -0.06 0.23 -0.04 1.89 1.51 2kj6A19 ILE 92 HG12 0.02 0.18 0.05 -0.04 1.49 1.71 2kj6A19 ILE 92 HG13 -0.01 -0.03 -0.04 -0.04 1.21 1.09 2kj6A19 ILE 92 HG23 -0.26 -0.02 -0.17 -0.04 0.93 0.44 2kj6A19 ILE 92 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.67 2kj6A19 ILE 93 H -0.13 0.68 0.40 -0.55 8.25 8.65 2kj6A19 ILE 93 HA -0.22 0.10 0.67 -0.75 4.18 3.97 2kj6A19 ILE 93 HB -0.07 -0.16 0.35 -0.04 1.89 1.97 2kj6A19 ILE 93 HG12 -0.10 0.20 0.17 -0.04 1.49 1.72 2kj6A19 ILE 93 HG13 -0.04 -0.05 0.04 -0.04 1.21 1.12 2kj6A19 ILE 93 HG23 -0.07 0.00 -0.01 -0.04 0.93 0.82 2kj6A19 ILE 93 HD13 -0.31 -0.01 -0.10 -0.04 0.88 0.43 2kj6A19 ASP 94 H -0.21 0.44 0.03 -0.55 8.40 8.11 2kj6A19 ASP 94 HA -0.06 0.13 0.93 -0.75 4.63 4.87 2kj6A19 ASP 94 HB2 -0.17 -0.02 0.04 -0.04 2.71 2.51 2kj6A19 ASP 94 HB3 -0.08 -0.07 0.23 -0.04 2.70 2.74 2kj6A19 LEU 95 H -0.03 0.68 0.31 -0.55 8.37 8.78 2kj6A19 LEU 95 HA -0.02 0.14 0.61 -0.75 4.35 4.33 2kj6A19 LEU 95 HB2 -0.03 0.04 0.02 -0.04 1.64 1.63 2kj6A19 LEU 95 HB3 -0.01 -0.01 -0.00 -0.04 1.64 1.57 2kj6A19 LEU 95 HG -0.01 -0.01 -0.01 -0.04 1.64 1.56 2kj6A19 LEU 95 HD13 -0.01 -0.00 0.05 -0.04 0.93 0.93 2kj6A19 LEU 95 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.76 2kj6A19 ASP 96 H -0.01 0.08 0.06 -0.55 8.40 7.98 2kj6A19 ASP 96 HA -0.00 0.10 0.30 -0.75 4.63 4.27 2kj6A19 ASP 96 HB2 -0.00 -0.08 0.14 -0.04 2.71 2.72 2kj6A19 ASP 96 HB3 -0.00 -0.02 0.11 -0.04 2.70 2.75 2kj6A19 PRO 97 HA -0.00 0.15 0.39 -0.51 4.44 4.47 2kj6A19 PRO 97 HB2 -0.00 -0.01 0.09 -0.04 2.28 2.32 2kj6A19 PRO 97 HB3 -0.00 0.04 0.08 -0.04 2.02 2.09 2kj6A19 PRO 97 HG2 -0.00 -0.02 0.09 -0.04 2.03 2.06 2kj6A19 PRO 97 HG3 -0.00 0.14 0.11 -0.04 2.03 2.24 2kj6A19 PRO 97 HD2 -0.00 0.03 0.16 -0.04 3.68 3.82 2kj6A19 PRO 97 HD3 -0.00 0.21 0.25 -0.04 3.65 4.06