============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 1 0.840 -7.450 29.653 -7.039 -99.200 -91.000 PHE 4 1.000 -1.122 21.002 -9.703 -99.200 -91.000 HIS 10 0.900 -8.609 14.592 5.426 -99.200 -91.000 TYR 16 0.840 -4.801 8.507 -4.086 -99.200 -91.000 TRP 32 1.040 -4.490 -2.199 -3.471 -99.200 -91.000 TRP6 32 1.020 -2.767 -1.920 -1.894 -99.200 -91.000 HIS 38 0.900 6.684 -8.905 -5.545 -99.200 -91.000 HIS 40 0.900 -1.265 -8.273 -1.956 -99.200 -91.000 TYR 42 0.840 -1.177 -4.604 3.284 -99.200 -91.000 PHE 47 1.000 -6.330 -5.894 5.809 -99.200 -91.000 TYR 56 0.840 -7.443 2.180 -10.030 -99.200 -91.000 TRP 67 1.040 1.336 1.507 1.528 -99.200 -91.000 TRP6 67 1.020 1.058 -0.776 1.056 -99.200 -91.000 PHE 69 1.000 1.853 -5.180 -1.343 -99.200 -91.000 TRP 77 1.040 6.591 -2.131 0.750 -99.200 -91.000 TRP6 77 1.020 7.015 0.079 1.450 -99.200 -91.000 TYR 79 0.840 6.885 4.983 1.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kj4A12 TYR 1 HA -0.06 -0.14 0.16 -0.75 4.56 3.77 2kj4A12 TYR 1 HB2 -0.04 -0.04 -0.03 -0.04 3.06 2.90 2kj4A12 TYR 1 HB3 -0.03 -0.01 0.03 -0.04 2.98 2.93 2kj4A12 TYR 1 HD2 -0.03 -0.01 -0.08 -0.04 7.15 6.99 2kj4A12 TYR 1 HE2 -0.02 -0.00 -0.02 -0.04 6.85 6.77 2kj4A12 VAL 2 H -0.04 0.03 0.05 -0.55 8.24 7.72 2kj4A12 VAL 2 HA -0.54 -0.11 0.40 -0.75 4.13 3.13 2kj4A12 VAL 2 HB -0.23 0.23 0.31 -0.04 2.12 2.39 2kj4A12 VAL 2 HG13 -0.47 0.01 0.01 -0.04 0.97 0.48 2kj4A12 VAL 2 HG23 -0.01 -0.02 -0.09 -0.04 0.95 0.79 2kj4A12 GLU 3 H -0.30 0.01 0.06 -0.55 8.60 7.83 2kj4A12 GLU 3 HA -0.15 0.30 0.63 -0.75 4.29 4.32 2kj4A12 GLU 3 HB2 -0.02 -0.06 0.01 -0.04 2.09 1.98 2kj4A12 GLU 3 HB3 -0.03 0.01 0.06 -0.04 1.99 1.98 2kj4A12 GLU 3 HG2 -0.06 -0.11 -0.13 -0.04 2.34 2.01 2kj4A12 GLU 3 HG3 -0.02 -0.02 -0.04 -0.04 2.34 2.22 2kj4A12 PHE 4 H -0.65 -0.04 -0.11 -0.55 8.34 6.99 2kj4A12 PHE 4 HA 0.01 0.15 0.78 -0.75 4.62 4.81 2kj4A12 PHE 4 HB2 0.01 -0.07 0.02 -0.04 3.15 3.08 2kj4A12 PHE 4 HB3 0.01 0.02 0.06 -0.04 3.06 3.11 2kj4A12 PHE 4 HD2 0.02 -0.04 -0.24 -0.04 7.28 6.98 2kj4A12 PHE 4 HE2 0.02 0.10 0.03 -0.04 7.38 7.49 2kj4A12 PHE 4 HZ 0.02 0.02 0.03 -0.04 7.32 7.35 2kj4A12 SER 5 H 0.16 0.12 0.12 -0.55 8.46 8.31 2kj4A12 SER 5 HA 0.05 0.18 0.33 -0.75 4.49 4.29 2kj4A12 SER 5 HB2 0.05 0.01 0.07 -0.04 3.95 4.04 2kj4A12 SER 5 HB3 0.04 0.06 0.10 -0.04 3.93 4.09 2kj4A12 GLU 6 H 0.25 0.00 -0.30 -0.55 8.60 8.01 2kj4A12 GLU 6 HA 0.14 0.11 0.54 -0.75 4.29 4.32 2kj4A12 GLU 6 HB2 0.06 -0.03 0.12 -0.04 2.09 2.20 2kj4A12 GLU 6 HB3 0.06 0.07 0.07 -0.04 1.99 2.14 2kj4A12 GLU 6 HG2 0.08 0.04 -0.01 -0.04 2.34 2.40 2kj4A12 GLU 6 HG3 0.09 -0.11 -0.05 -0.04 2.34 2.23 2kj4A12 GLU 7 H 0.13 0.47 0.03 -0.55 8.60 8.68 2kj4A12 GLU 7 HA 0.21 0.07 0.51 -0.75 4.29 4.33 2kj4A12 GLU 7 HB2 0.06 -0.09 0.19 -0.04 2.09 2.21 2kj4A12 GLU 7 HB3 0.03 -0.03 0.00 -0.04 1.99 1.95 2kj4A12 GLU 7 HG2 -0.08 0.05 -0.04 -0.04 2.34 2.22 2kj4A12 GLU 7 HG3 0.03 0.12 -0.06 -0.04 2.34 2.39 2kj4A12 CYS 8 H 0.08 0.26 0.14 -0.55 8.50 8.44 2kj4A12 CYS 8 HA 0.06 0.17 0.05 -0.75 4.58 4.10 2kj4A12 CYS 8 HB2 0.04 -0.11 -0.27 -0.04 2.97 2.58 2kj4A12 CYS 8 HB3 0.06 0.21 -0.20 -0.04 2.97 3.00 2kj4A12 MET 9 H 0.04 0.58 0.23 -0.55 8.47 8.76 2kj4A12 MET 9 HA 0.12 0.21 0.93 -0.75 4.52 5.02 2kj4A12 MET 9 HB2 -0.01 0.23 -0.00 -0.04 2.15 2.33 2kj4A12 MET 9 HB3 0.04 -0.00 -0.17 -0.04 2.03 1.86 2kj4A12 MET 9 HG2 0.14 0.03 -0.02 -0.04 2.63 2.75 2kj4A12 MET 9 HG3 -0.02 0.07 0.01 -0.04 2.56 2.58 2kj4A12 MET 9 HE3 0.18 0.07 -0.03 -0.04 2.10 2.28 2kj4A12 HIS 10 H 0.17 0.17 0.10 -0.55 8.41 8.30 2kj4A12 HIS 10 HA 0.02 0.06 0.71 -0.75 4.63 4.68 2kj4A12 HIS 10 HB2 0.03 0.09 -0.01 -0.04 3.26 3.32 2kj4A12 HIS 10 HB3 0.03 -0.03 0.08 -0.04 3.20 3.23 2kj4A12 HIS 10 HD2 0.01 -0.08 -0.20 -0.04 6.97 6.66 2kj4A12 HIS 10 HE1 0.01 0.04 0.00 -0.04 7.75 7.76 2kj4A12 GLY 11 H -0.35 0.00 0.15 -0.55 8.43 7.69 2kj4A12 GLY 11 HA2 -0.12 0.16 0.35 -0.51 4.01 3.89 2kj4A12 GLY 11 HA3 0.00 -0.03 0.53 -0.51 4.01 4.01 2kj4A12 SER 12 H 0.03 0.07 0.28 -0.55 8.46 8.29 2kj4A12 SER 12 HA 0.01 0.28 0.77 -0.75 4.49 4.80 2kj4A12 SER 12 HB2 0.04 -0.11 0.02 -0.04 3.95 3.86 2kj4A12 SER 12 HB3 0.04 0.18 -0.00 -0.04 3.93 4.11 2kj4A12 GLY 13 H 0.06 0.31 0.12 -0.55 8.43 8.37 2kj4A12 GLY 13 HA2 0.08 -0.04 0.28 -0.51 4.01 3.82 2kj4A12 GLY 13 HA3 0.03 0.26 0.82 -0.51 4.01 4.61 2kj4A12 GLU 14 H 0.06 -0.02 0.13 -0.55 8.60 8.22 2kj4A12 GLU 14 HA 0.01 0.40 0.66 -0.75 4.29 4.61 2kj4A12 GLU 14 HB2 0.03 -0.08 0.11 -0.04 2.09 2.10 2kj4A12 GLU 14 HB3 0.04 -0.07 0.10 -0.04 1.99 2.02 2kj4A12 GLU 14 HG2 -0.02 0.02 0.07 -0.04 2.34 2.37 2kj4A12 GLU 14 HG3 -0.03 0.22 0.18 -0.04 2.34 2.67 2kj4A12 ASN 15 H 0.08 -0.01 -0.17 -0.55 8.53 7.89 2kj4A12 ASN 15 HA -0.01 0.19 0.37 -0.75 4.76 4.56 2kj4A12 ASN 15 HB2 0.02 -0.02 0.05 -0.04 2.88 2.88 2kj4A12 ASN 15 HB3 0.08 -0.09 0.03 -0.04 2.79 2.77 2kj4A12 ASN 15 HD21 -0.05 0.08 0.06 -0.04 7.03 7.08 2kj4A12 ASN 15 HD22 -0.09 -0.01 0.04 -0.04 7.74 7.65 2kj4A12 TYR 16 H 0.13 0.25 -0.85 -0.55 8.29 7.27 2kj4A12 TYR 16 HA -0.01 -0.02 0.47 -0.75 4.56 4.25 2kj4A12 TYR 16 HB2 0.01 -0.13 0.07 -0.04 3.06 2.97 2kj4A12 TYR 16 HB3 -0.02 0.11 0.15 -0.04 2.98 3.19 2kj4A12 TYR 16 HD2 0.01 0.10 -0.06 -0.04 7.15 7.16 2kj4A12 TYR 16 HE2 0.03 0.08 -0.03 -0.04 6.85 6.89 2kj4A12 ASP 17 H -0.35 0.16 0.05 -0.55 8.40 7.72 2kj4A12 ASP 17 HA -0.32 0.25 0.62 -0.75 4.63 4.44 2kj4A12 ASP 17 HB2 -0.13 0.12 0.06 -0.04 2.71 2.71 2kj4A12 ASP 17 HB3 -0.16 -0.05 0.18 -0.04 2.70 2.62 2kj4A12 GLY 18 H -1.12 0.32 -0.02 -0.55 8.43 7.06 2kj4A12 GLY 18 HA2 -0.39 0.23 0.94 -0.51 4.01 4.27 2kj4A12 GLY 18 HA3 -0.67 -0.04 0.38 -0.51 4.01 3.17 2kj4A12 LYS 19 H -0.16 0.15 0.12 -0.55 8.42 7.97 2kj4A12 LYS 19 HA -0.90 0.30 0.89 -0.75 4.32 3.86 2kj4A12 LYS 19 HB2 -0.13 -0.02 0.07 -0.04 1.87 1.76 2kj4A12 LYS 19 HB3 -0.18 -0.00 0.15 -0.04 1.79 1.71 2kj4A12 LYS 19 HG2 -0.87 0.09 -0.14 -0.04 1.46 0.50 2kj4A12 LYS 19 HG3 -0.31 -0.01 -0.12 -0.04 1.46 0.98 2kj4A12 LYS 19 HD2 -0.11 -0.01 -0.00 -0.04 1.69 1.52 2kj4A12 LYS 19 HD3 -0.11 -0.01 -0.00 -0.04 1.68 1.51 2kj4A12 LYS 19 HE2 -0.16 0.01 -0.05 -0.04 2.99 2.75 2kj4A12 LYS 19 HE3 -0.14 0.03 -0.04 -0.04 2.99 2.79 2kj4A12 ILE 20 H 0.15 0.03 -0.19 -0.55 8.25 7.69 2kj4A12 ILE 20 HA 0.14 0.03 0.74 -0.75 4.18 4.34 2kj4A12 ILE 20 HB 0.30 -0.01 0.11 -0.04 1.89 2.24 2kj4A12 ILE 20 HG12 0.09 0.02 0.08 -0.04 1.49 1.64 2kj4A12 ILE 20 HG13 0.11 -0.07 0.01 -0.04 1.21 1.22 2kj4A12 ILE 20 HG23 0.10 -0.00 -0.09 -0.04 0.93 0.90 2kj4A12 ILE 20 HD13 0.07 0.02 -0.00 -0.04 0.88 0.93 2kj4A12 SER 21 H 0.15 0.17 0.30 -0.55 8.46 8.53 2kj4A12 SER 21 HA 0.15 0.26 0.94 -0.75 4.49 5.09 2kj4A12 SER 21 HB2 0.11 -0.04 0.08 -0.04 3.95 4.06 2kj4A12 SER 21 HB3 0.04 0.03 0.17 -0.04 3.93 4.13 2kj4A12 LYS 22 H 0.09 0.05 -0.01 -0.55 8.42 8.00 2kj4A12 LYS 22 HA 0.04 0.49 1.09 -0.75 4.32 5.19 2kj4A12 LYS 22 HB2 0.05 -0.04 0.03 -0.04 1.87 1.87 2kj4A12 LYS 22 HB3 0.04 -0.01 -0.19 -0.04 1.79 1.58 2kj4A12 LYS 22 HG2 0.03 0.05 -0.35 -0.04 1.46 1.16 2kj4A12 LYS 22 HG3 0.06 -0.18 -0.34 -0.04 1.46 0.96 2kj4A12 LYS 22 HD2 0.04 -0.02 -0.07 -0.04 1.69 1.60 2kj4A12 LYS 22 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.60 2kj4A12 LYS 22 HE2 0.03 0.02 -0.00 -0.04 2.99 2.99 2kj4A12 LYS 22 HE3 0.02 0.04 -0.06 -0.04 2.99 2.96 2kj4A12 THR 23 H 0.04 0.47 0.15 -0.55 8.28 8.39 2kj4A12 THR 23 HA 0.08 0.17 0.19 -0.75 4.39 4.08 2kj4A12 THR 23 HB 0.08 0.04 0.15 -0.04 4.32 4.55 2kj4A12 THR 23 HG23 0.07 0.08 -0.22 -0.04 1.22 1.10 2kj4A12 MET 24 H 0.10 0.81 0.33 -0.55 8.47 9.16 2kj4A12 MET 24 HA 0.04 0.09 0.52 -0.75 4.52 4.42 2kj4A12 MET 24 HB2 0.05 0.04 0.01 -0.04 2.15 2.20 2kj4A12 MET 24 HB3 0.11 0.03 -0.17 -0.04 2.03 1.96 2kj4A12 MET 24 HG2 0.09 -0.02 0.17 -0.04 2.63 2.83 2kj4A12 MET 24 HG3 0.05 0.03 -0.13 -0.04 2.56 2.47 2kj4A12 MET 24 HE3 0.03 0.02 -0.05 -0.04 2.10 2.06 2kj4A12 SER 25 H 0.04 0.02 -0.16 -0.55 8.46 7.81 2kj4A12 SER 25 HA 0.01 0.22 0.58 -0.75 4.49 4.55 2kj4A12 SER 25 HB2 0.01 -0.11 -0.02 -0.04 3.95 3.79 2kj4A12 SER 25 HB3 0.00 0.07 0.07 -0.04 3.93 4.03 2kj4A12 GLY 26 H 0.03 0.15 -0.77 -0.55 8.43 7.28 2kj4A12 GLY 26 HA2 0.03 0.12 0.15 -0.51 4.01 3.80 2kj4A12 GLY 26 HA3 0.02 0.13 0.47 -0.51 4.01 4.12 2kj4A12 LEU 27 H 0.03 -0.13 -0.16 -0.55 8.37 7.56 2kj4A12 LEU 27 HA 0.02 0.22 0.70 -0.75 4.35 4.54 2kj4A12 LEU 27 HB2 0.03 -0.09 -0.03 -0.04 1.64 1.51 2kj4A12 LEU 27 HB3 0.02 0.06 0.03 -0.04 1.64 1.71 2kj4A12 LEU 27 HG 0.01 -0.02 -0.19 -0.04 1.64 1.40 2kj4A12 LEU 27 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.85 2kj4A12 LEU 27 HD23 0.01 0.04 -0.05 -0.04 0.89 0.84 2kj4A12 GLU 28 H 0.02 0.10 0.17 -0.55 8.60 8.35 2kj4A12 GLU 28 HA 0.02 0.27 0.73 -0.75 4.29 4.55 2kj4A12 GLU 28 HB2 0.01 -0.02 0.08 -0.04 2.09 2.13 2kj4A12 GLU 28 HB3 0.01 -0.06 0.14 -0.04 1.99 2.03 2kj4A12 GLU 28 HG2 -0.01 0.29 -0.01 -0.04 2.34 2.57 2kj4A12 GLU 28 HG3 0.01 -0.00 0.09 -0.04 2.34 2.39 2kj4A12 CYS 29 H 0.00 0.68 0.41 -0.55 8.50 9.04 2kj4A12 CYS 29 HA -0.01 0.23 0.67 -0.75 4.58 4.71 2kj4A12 CYS 29 HB2 -0.04 -0.14 -0.03 -0.04 2.97 2.71 2kj4A12 CYS 29 HB3 -0.07 0.27 0.21 -0.04 2.97 3.35 2kj4A12 GLN 30 H -0.05 0.73 0.18 -0.55 8.47 8.78 2kj4A12 GLN 30 HA -0.05 0.05 0.70 -0.75 4.36 4.30 2kj4A12 GLN 30 HB2 0.06 0.02 -0.31 -0.04 2.15 1.87 2kj4A12 GLN 30 HB3 0.08 -0.06 -0.17 -0.04 2.02 1.82 2kj4A12 GLN 30 HG2 -0.03 0.23 -0.42 -0.04 2.40 2.13 2kj4A12 GLN 30 HG3 -0.04 0.09 -0.06 -0.04 2.39 2.34 2kj4A12 GLN 30 HE21 -0.23 0.48 -0.20 -0.04 6.97 6.98 2kj4A12 GLN 30 HE22 -0.31 0.59 -0.17 -0.04 7.69 7.77 2kj4A12 ALA 31 H -0.07 0.12 0.08 -0.55 8.40 7.98 2kj4A12 ALA 31 HA -0.14 0.15 0.16 -0.75 4.34 3.76 2kj4A12 ALA 31 HB3 -0.02 -0.02 -0.02 -0.04 1.41 1.31 2kj4A12 TRP 32 H -0.00 0.70 0.32 -0.55 7.97 8.44 2kj4A12 TRP 32 HA 0.24 0.10 0.44 -0.75 4.62 4.65 2kj4A12 TRP 32 HB2 0.06 -0.01 -0.06 -0.04 3.23 3.17 2kj4A12 TRP 32 HB3 0.08 0.04 0.04 -0.04 3.23 3.35 2kj4A12 TRP 32 HD1 0.00 0.05 -0.41 -0.04 7.22 6.81 2kj4A12 TRP 32 HE1 -0.06 0.82 0.07 -0.04 10.20 10.99 2kj4A12 TRP 32 HE3 -0.03 0.07 0.06 -0.04 7.59 7.65 2kj4A12 TRP 32 HZ2 -0.55 -0.03 0.20 -0.04 7.44 7.01 2kj4A12 TRP 32 HZ3 -0.66 -0.08 -0.03 -0.04 7.13 6.33 2kj4A12 TRP 32 HH2 -2.46 -0.02 -0.07 -0.04 7.19 4.59 2kj4A12 ASP 33 H 0.23 0.06 -0.35 -0.55 8.40 7.79 2kj4A12 ASP 33 HA 0.17 0.04 0.30 -0.75 4.63 4.39 2kj4A12 ASP 33 HB2 0.13 -0.01 0.11 -0.04 2.71 2.89 2kj4A12 ASP 33 HB3 0.08 -0.03 -0.01 -0.04 2.70 2.70 2kj4A12 SER 34 H 0.12 0.54 -0.77 -0.55 8.46 7.80 2kj4A12 SER 34 HA -0.01 0.10 0.90 -0.75 4.49 4.72 2kj4A12 SER 34 HB2 -0.01 -0.09 -0.12 -0.04 3.95 3.69 2kj4A12 SER 34 HB3 -0.03 0.16 0.07 -0.04 3.93 4.09 2kj4A12 GLN 35 H -0.09 0.12 0.06 -0.55 8.47 8.01 2kj4A12 GLN 35 HA -0.53 0.37 0.80 -0.75 4.36 4.24 2kj4A12 GLN 35 HB2 -0.10 -0.03 0.06 -0.04 2.15 2.04 2kj4A12 GLN 35 HB3 -0.15 -0.09 0.19 -0.04 2.02 1.92 2kj4A12 GLN 35 HG2 -0.22 0.11 -0.04 -0.04 2.40 2.21 2kj4A12 GLN 35 HG3 -0.07 -0.02 -0.11 -0.04 2.39 2.15 2kj4A12 GLN 35 HE21 0.00 0.11 0.18 -0.04 6.97 7.22 2kj4A12 GLN 35 HE22 0.01 -0.07 0.03 -0.04 7.69 7.62 2kj4A12 SER 36 H -0.13 0.15 -0.57 -0.55 8.46 7.36 2kj4A12 SER 36 HA -0.11 0.23 0.62 -0.75 4.49 4.47 2kj4A12 SER 36 HB2 -0.06 -0.03 0.04 -0.04 3.95 3.85 2kj4A12 SER 36 HB3 -0.07 0.03 -0.01 -0.04 3.93 3.84 2kj4A12 PRO 37 HA -0.13 0.02 0.30 -0.51 4.44 4.11 2kj4A12 PRO 37 HB2 -0.40 0.04 -0.08 -0.04 2.28 1.80 2kj4A12 PRO 37 HB3 -0.16 -0.01 0.04 -0.04 2.02 1.85 2kj4A12 PRO 37 HG2 -0.31 0.08 0.04 -0.04 2.03 1.80 2kj4A12 PRO 37 HG3 -0.12 0.15 -0.01 -0.04 2.03 2.01 2kj4A12 PRO 37 HD2 -0.03 0.13 0.26 -0.04 3.68 4.00 2kj4A12 PRO 37 HD3 -0.07 0.06 0.17 -0.04 3.65 3.77 2kj4A12 HIS 38 H -0.09 0.21 -0.12 -0.55 8.41 7.86 2kj4A12 HIS 38 HA -0.03 0.08 0.67 -0.75 4.63 4.58 2kj4A12 HIS 38 HB2 -0.03 0.02 0.04 -0.04 3.26 3.26 2kj4A12 HIS 38 HB3 0.01 0.02 -0.07 -0.04 3.20 3.12 2kj4A12 HIS 38 HD2 0.08 0.31 0.09 -0.04 6.97 7.40 2kj4A12 HIS 38 HE1 0.03 0.30 -0.20 -0.04 7.75 7.83 2kj4A12 ALA 39 H 0.03 0.10 0.20 -0.55 8.40 8.17 2kj4A12 ALA 39 HA -0.14 0.10 0.61 -0.75 4.34 4.15 2kj4A12 ALA 39 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 2kj4A12 HIS 40 H -0.11 0.27 0.25 -0.55 8.41 8.27 2kj4A12 HIS 40 HA 0.07 0.14 0.72 -0.75 4.63 4.80 2kj4A12 HIS 40 HB2 0.15 -0.18 0.07 -0.04 3.26 3.26 2kj4A12 HIS 40 HB3 -0.57 0.14 -0.27 -0.04 3.20 2.46 2kj4A12 HIS 40 HD2 0.14 -0.17 -0.65 -0.04 6.97 6.24 2kj4A12 HIS 40 HE1 -0.02 0.04 -0.01 -0.04 7.75 7.71 2kj4A12 GLY 41 H 0.30 0.16 0.10 -0.55 8.43 8.45 2kj4A12 GLY 41 HA2 0.15 0.24 0.76 -0.51 4.01 4.65 2kj4A12 GLY 41 HA3 0.08 0.03 0.31 -0.51 4.01 3.92 2kj4A12 TYR 42 H 0.34 0.12 -0.29 -0.55 8.29 7.91 2kj4A12 TYR 42 HA 0.52 0.14 0.65 -0.75 4.56 5.11 2kj4A12 TYR 42 HB2 0.24 0.05 0.15 -0.04 3.06 3.45 2kj4A12 TYR 42 HB3 0.28 0.04 0.06 -0.04 2.98 3.32 2kj4A12 TYR 42 HD2 0.27 -0.01 -0.03 -0.04 7.15 7.35 2kj4A12 TYR 42 HE2 0.19 -0.01 -0.06 -0.04 6.85 6.93 2kj4A12 ILE 43 H 0.07 0.51 0.00 -0.55 8.25 8.28 2kj4A12 ILE 43 HA 0.23 0.41 0.77 -0.75 4.18 4.84 2kj4A12 ILE 43 HB -0.09 -0.13 0.12 -0.04 1.89 1.75 2kj4A12 ILE 43 HG12 0.09 0.09 -0.23 -0.04 1.49 1.39 2kj4A12 ILE 43 HG13 0.02 -0.02 -0.01 -0.04 1.21 1.16 2kj4A12 ILE 43 HG23 0.03 -0.06 -0.01 -0.04 0.93 0.86 2kj4A12 ILE 43 HD13 0.20 0.07 -0.18 -0.04 0.88 0.93 2kj4A12 PRO 44 HA 0.04 0.14 0.20 -0.51 4.44 4.32 2kj4A12 PRO 44 HB2 0.05 -0.03 -0.06 -0.04 2.28 2.20 2kj4A12 PRO 44 HB3 0.05 0.21 0.13 -0.04 2.02 2.37 2kj4A12 PRO 44 HG2 0.14 -0.06 -0.02 -0.04 2.03 2.05 2kj4A12 PRO 44 HG3 0.21 0.11 -0.09 -0.04 2.03 2.21 2kj4A12 PRO 44 HD2 0.12 0.04 0.11 -0.04 3.68 3.92 2kj4A12 PRO 44 HD3 0.27 0.58 -0.00 -0.04 3.65 4.45 2kj4A12 SER 45 H -0.01 0.06 -0.61 -0.55 8.46 7.35 2kj4A12 SER 45 HA -0.02 0.10 0.36 -0.75 4.49 4.18 2kj4A12 SER 45 HB2 -0.05 0.01 -0.02 -0.04 3.95 3.84 2kj4A12 SER 45 HB3 -0.03 0.02 0.03 -0.04 3.93 3.91 2kj4A12 LYS 46 H -0.20 0.29 -0.20 -0.55 8.42 7.76 2kj4A12 LYS 46 HA -0.18 0.17 0.68 -0.75 4.32 4.24 2kj4A12 LYS 46 HB2 -0.44 -0.01 0.09 -0.04 1.87 1.47 2kj4A12 LYS 46 HB3 -0.28 -0.07 0.03 -0.04 1.79 1.43 2kj4A12 LYS 46 HG2 -0.51 -0.00 0.21 -0.04 1.46 1.12 2kj4A12 LYS 46 HG3 -2.02 0.03 -0.08 -0.04 1.46 -0.65 2kj4A12 LYS 46 HD2 -0.59 0.28 0.19 -0.04 1.69 1.53 2kj4A12 LYS 46 HD3 -0.69 -0.05 0.03 -0.04 1.68 0.93 2kj4A12 LYS 46 HE2 -0.20 -0.04 0.04 -0.04 2.99 2.74 2kj4A12 LYS 46 HE3 -0.15 -0.04 0.08 -0.04 2.99 2.84 2kj4A12 PHE 47 H -0.19 0.35 -0.13 -0.55 8.34 7.81 2kj4A12 PHE 47 HA -0.03 0.19 0.87 -0.75 4.62 4.90 2kj4A12 PHE 47 HB2 -0.04 -0.01 0.08 -0.04 3.15 3.14 2kj4A12 PHE 47 HB3 -0.04 -0.03 0.06 -0.04 3.06 3.01 2kj4A12 PHE 47 HD2 0.03 0.02 -0.05 -0.04 7.28 7.24 2kj4A12 PHE 47 HE2 -0.16 -0.00 -0.08 -0.04 7.38 7.10 2kj4A12 PHE 47 HZ -0.13 -0.02 -0.04 -0.04 7.32 7.09 2kj4A12 PRO 48 HA -0.00 0.14 0.56 -0.51 4.44 4.63 2kj4A12 PRO 48 HB2 -0.00 -0.01 -0.01 -0.04 2.28 2.21 2kj4A12 PRO 48 HB3 -0.00 0.19 0.09 -0.04 2.02 2.26 2kj4A12 PRO 48 HG2 0.01 -0.06 0.07 -0.04 2.03 2.01 2kj4A12 PRO 48 HG3 -0.00 0.10 0.01 -0.04 2.03 2.10 2kj4A12 PRO 48 HD2 0.05 0.11 0.00 -0.04 3.68 3.80 2kj4A12 PRO 48 HD3 -0.01 0.23 -0.56 -0.04 3.65 3.26 2kj4A12 ASN 49 H 0.03 0.20 -0.04 -0.55 8.53 8.18 2kj4A12 ASN 49 HA -0.01 0.10 0.29 -0.75 4.76 4.38 2kj4A12 ASN 49 HB2 -0.00 0.02 0.09 -0.04 2.88 2.95 2kj4A12 ASN 49 HB3 0.01 0.00 0.10 -0.04 2.79 2.86 2kj4A12 ASN 49 HD21 0.06 -0.00 0.05 -0.04 7.03 7.09 2kj4A12 ASN 49 HD22 0.05 0.05 -0.01 -0.04 7.74 7.78 2kj4A12 LYS 50 H -0.01 0.09 -0.55 -0.55 8.42 7.39 2kj4A12 LYS 50 HA -0.07 0.21 0.67 -0.75 4.32 4.37 2kj4A12 LYS 50 HB2 -0.13 0.00 -0.04 -0.04 1.87 1.66 2kj4A12 LYS 50 HB3 -0.17 -0.01 0.16 -0.04 1.79 1.73 2kj4A12 LYS 50 HG2 -0.04 -0.13 -0.04 -0.04 1.46 1.21 2kj4A12 LYS 50 HG3 -0.12 0.20 0.13 -0.04 1.46 1.63 2kj4A12 LYS 50 HD2 -0.06 0.03 0.09 -0.04 1.69 1.71 2kj4A12 LYS 50 HD3 -0.04 0.02 -0.19 -0.04 1.68 1.42 2kj4A12 LYS 50 HE2 -0.02 -0.06 -0.04 -0.04 2.99 2.82 2kj4A12 LYS 50 HE3 -0.03 -0.08 -0.03 -0.04 2.99 2.81 2kj4A12 ASN 51 H -0.07 0.27 -0.59 -0.55 8.53 7.60 2kj4A12 ASN 51 HA -0.06 0.09 0.30 -0.75 4.76 4.33 2kj4A12 ASN 51 HB2 -0.07 0.01 -0.19 -0.04 2.88 2.60 2kj4A12 ASN 51 HB3 -0.10 0.21 0.15 -0.04 2.79 3.01 2kj4A12 ASN 51 HD21 -0.04 0.03 -0.00 -0.04 7.03 6.98 2kj4A12 ASN 51 HD22 -0.02 -0.07 -0.01 -0.04 7.74 7.60 2kj4A12 LEU 52 H -0.14 0.18 -0.04 -0.55 8.37 7.83 2kj4A12 LEU 52 HA -0.72 0.21 0.73 -0.75 4.35 3.81 2kj4A12 LEU 52 HB2 -0.12 0.03 0.12 -0.04 1.64 1.63 2kj4A12 LEU 52 HB3 -0.17 -0.04 0.04 -0.04 1.64 1.43 2kj4A12 LEU 52 HG -1.61 0.02 -0.04 -0.04 1.64 -0.03 2kj4A12 LEU 52 HD13 -0.39 0.07 -0.20 -0.04 0.93 0.37 2kj4A12 LEU 52 HD23 0.13 0.03 -0.23 -0.04 0.89 0.77 2kj4A12 LYS 53 H 0.02 0.56 0.03 -0.55 8.42 8.47 2kj4A12 LYS 53 HA 0.14 0.17 1.17 -0.75 4.32 5.04 2kj4A12 LYS 53 HB2 0.20 0.06 -0.01 -0.04 1.87 2.08 2kj4A12 LYS 53 HB3 0.14 -0.08 0.00 -0.04 1.79 1.81 2kj4A12 LYS 53 HG2 0.02 -0.05 -0.45 -0.04 1.46 0.93 2kj4A12 LYS 53 HG3 0.05 0.02 -0.08 -0.04 1.46 1.41 2kj4A12 LYS 53 HD2 0.02 0.01 -0.07 -0.04 1.69 1.61 2kj4A12 LYS 53 HD3 0.06 -0.04 -0.02 -0.04 1.68 1.63 2kj4A12 LYS 53 HE2 0.07 -0.05 0.12 -0.04 2.99 3.09 2kj4A12 LYS 53 HE3 0.03 0.06 -0.19 -0.04 2.99 2.85 2kj4A12 LYS 54 H 0.12 0.14 0.15 -0.55 8.42 8.28 2kj4A12 LYS 54 HA 0.00 0.02 0.36 -0.75 4.32 3.95 2kj4A12 LYS 54 HB2 -0.60 0.15 0.03 -0.04 1.87 1.41 2kj4A12 LYS 54 HB3 -0.34 -0.01 0.19 -0.04 1.79 1.60 2kj4A12 LYS 54 HG2 0.07 -0.02 -0.07 -0.04 1.46 1.40 2kj4A12 LYS 54 HG3 -0.03 0.05 -0.01 -0.04 1.46 1.43 2kj4A12 LYS 54 HD2 -0.04 0.02 0.05 -0.04 1.69 1.67 2kj4A12 LYS 54 HD3 0.01 -0.04 0.11 -0.04 1.68 1.72 2kj4A12 LYS 54 HE2 0.05 0.01 0.02 -0.04 2.99 3.03 2kj4A12 LYS 54 HE3 0.04 0.02 0.01 -0.04 2.99 3.01 2kj4A12 ASN 55 H -0.46 0.16 0.14 -0.55 8.53 7.81 2kj4A12 ASN 55 HA -0.28 0.22 0.65 -0.75 4.76 4.60 2kj4A12 ASN 55 HB2 -0.15 0.12 -0.42 -0.04 2.88 2.38 2kj4A12 ASN 55 HB3 -0.15 -0.13 -0.23 -0.04 2.79 2.24 2kj4A12 ASN 55 HD21 -0.20 0.01 -0.00 -0.04 7.03 6.80 2kj4A12 ASN 55 HD22 -0.22 -0.12 0.02 -0.04 7.74 7.37 2kj4A12 TYR 56 H 0.08 0.38 -0.12 -0.55 8.29 8.09 2kj4A12 TYR 56 HA 0.10 0.06 0.51 -0.75 4.56 4.48 2kj4A12 TYR 56 HB2 0.15 0.13 0.15 -0.04 3.06 3.45 2kj4A12 TYR 56 HB3 0.09 0.27 0.02 -0.04 2.98 3.32 2kj4A12 TYR 56 HD2 0.06 0.08 -0.22 -0.04 7.15 7.02 2kj4A12 TYR 56 HE2 0.03 0.00 -0.03 -0.04 6.85 6.81 2kj4A12 CYS 57 H 0.30 0.74 0.31 -0.55 8.50 9.30 2kj4A12 CYS 57 HA 0.19 0.02 0.34 -0.75 4.58 4.37 2kj4A12 CYS 57 HB2 0.12 -0.07 -0.15 -0.04 2.97 2.83 2kj4A12 CYS 57 HB3 0.25 -0.03 0.03 -0.04 2.97 3.18 2kj4A12 ARG 58 H 0.12 0.46 0.43 -0.55 8.46 8.91 2kj4A12 ARG 58 HA 0.15 0.21 0.81 -0.75 4.34 4.76 2kj4A12 ARG 58 HB2 -0.57 -0.11 0.06 -0.04 1.90 1.25 2kj4A12 ARG 58 HB3 -0.35 0.02 0.09 -0.04 1.80 1.52 2kj4A12 ARG 58 HG2 0.24 0.21 -0.22 -0.04 1.67 1.87 2kj4A12 ARG 58 HG3 -0.38 0.04 0.06 -0.04 1.67 1.36 2kj4A12 ARG 58 HD2 -0.05 0.22 0.25 -0.04 3.22 3.60 2kj4A12 ARG 58 HD3 0.12 0.26 0.01 -0.04 3.22 3.57 2kj4A12 ASN 59 H -0.11 0.41 0.07 -0.55 8.53 8.36 2kj4A12 ASN 59 HA -0.30 0.10 0.61 -0.75 4.76 4.43 2kj4A12 ASN 59 HB2 0.03 0.05 -0.11 -0.04 2.88 2.80 2kj4A12 ASN 59 HB3 0.02 -0.02 -0.54 -0.04 2.79 2.22 2kj4A12 ASN 59 HD21 0.10 0.38 -0.39 -0.04 7.03 7.07 2kj4A12 ASN 59 HD22 0.13 0.13 -0.37 -0.04 7.74 7.60 2kj4A12 PRO 60 HA -0.17 0.23 0.56 -0.51 4.44 4.55 2kj4A12 PRO 60 HB2 -0.21 0.02 -0.08 -0.04 2.28 1.96 2kj4A12 PRO 60 HB3 -0.45 0.13 -0.00 -0.04 2.02 1.66 2kj4A12 PRO 60 HG2 0.02 -0.02 -0.01 -0.04 2.03 1.98 2kj4A12 PRO 60 HG3 -0.81 0.10 -0.02 -0.04 2.03 1.25 2kj4A12 PRO 60 HD2 -0.15 0.02 0.09 -0.04 3.68 3.59 2kj4A12 PRO 60 HD3 -0.86 0.23 -0.20 -0.04 3.65 2.77 2kj4A12 ASP 61 H 0.12 0.09 -0.07 -0.55 8.40 7.99 2kj4A12 ASP 61 HA -0.04 0.26 0.74 -0.75 4.63 4.83 2kj4A12 ASP 61 HB2 0.04 0.06 0.01 -0.04 2.71 2.77 2kj4A12 ASP 61 HB3 0.15 0.02 -0.07 -0.04 2.70 2.75 2kj4A12 ARG 62 H 0.08 -0.01 -0.38 -0.55 8.46 7.59 2kj4A12 ARG 62 HA 0.07 -0.00 0.26 -0.75 4.34 3.92 2kj4A12 ARG 62 HB2 0.01 0.16 -0.08 -0.04 1.90 1.95 2kj4A12 ARG 62 HB3 0.02 0.02 0.19 -0.04 1.80 2.00 2kj4A12 ARG 62 HG2 0.03 -0.07 0.01 -0.04 1.67 1.59 2kj4A12 ARG 62 HG3 0.02 0.02 -0.12 -0.04 1.67 1.55 2kj4A12 ARG 62 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 2kj4A12 ARG 62 HD3 0.02 -0.08 -0.01 -0.04 3.22 3.11 2kj4A12 ASP 63 H 0.17 -0.08 -0.09 -0.55 8.40 7.86 2kj4A12 ASP 63 HA -0.03 0.16 0.56 -0.75 4.63 4.57 2kj4A12 ASP 63 HB2 -0.15 -0.05 0.05 -0.04 2.71 2.52 2kj4A12 ASP 63 HB3 0.21 0.25 0.06 -0.04 2.70 3.17 2kj4A12 LEU 64 H 0.17 0.11 0.11 -0.55 8.37 8.21 2kj4A12 LEU 64 HA 0.04 0.16 0.45 -0.75 4.35 4.25 2kj4A12 LEU 64 HB2 0.02 -0.03 0.09 -0.04 1.64 1.69 2kj4A12 LEU 64 HB3 -0.04 0.02 0.10 -0.04 1.64 1.68 2kj4A12 LEU 64 HG 0.02 0.04 0.00 -0.04 1.64 1.66 2kj4A12 LEU 64 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.94 2kj4A12 LEU 64 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 2kj4A12 ARG 65 H 0.29 0.13 -0.24 -0.55 8.46 8.09 2kj4A12 ARG 65 HA 0.08 0.26 0.64 -0.75 4.34 4.57 2kj4A12 ARG 65 HB2 -0.10 0.09 -0.36 -0.04 1.90 1.48 2kj4A12 ARG 65 HB3 -0.03 -0.15 -0.04 -0.04 1.80 1.54 2kj4A12 ARG 65 HG2 0.13 0.17 0.13 -0.04 1.67 2.06 2kj4A12 ARG 65 HG3 0.00 0.04 0.14 -0.04 1.67 1.82 2kj4A12 ARG 65 HD2 -0.16 -0.02 -0.02 -0.04 3.22 2.97 2kj4A12 ARG 65 HD3 -0.22 -0.14 -0.03 -0.04 3.22 2.78 2kj4A12 PRO 66 HA 0.12 0.05 0.56 -0.51 4.44 4.66 2kj4A12 PRO 66 HB2 -0.05 -0.07 -0.09 -0.04 2.28 2.03 2kj4A12 PRO 66 HB3 -0.05 0.08 -0.18 -0.04 2.02 1.82 2kj4A12 PRO 66 HG2 -0.12 -0.02 0.06 -0.04 2.03 1.91 2kj4A12 PRO 66 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 2kj4A12 PRO 66 HD2 0.03 0.10 0.23 -0.04 3.68 3.99 2kj4A12 PRO 66 HD3 0.05 0.47 0.27 -0.04 3.65 4.40 2kj4A12 TRP 67 H -0.17 0.82 0.43 -0.55 7.97 8.50 2kj4A12 TRP 67 HA 0.08 -0.00 0.88 -0.75 4.62 4.82 2kj4A12 TRP 67 HB2 -0.13 0.09 0.05 -0.04 3.23 3.20 2kj4A12 TRP 67 HB3 -0.13 0.04 -0.32 -0.04 3.23 2.77 2kj4A12 TRP 67 HD1 -0.11 0.19 0.11 -0.04 7.22 7.37 2kj4A12 TRP 67 HE1 -0.24 -0.22 0.00 -0.04 10.20 9.70 2kj4A12 TRP 67 HE3 -0.51 0.06 -0.30 -0.04 7.59 6.80 2kj4A12 TRP 67 HZ2 -0.65 -0.06 -0.05 -0.04 7.44 6.64 2kj4A12 TRP 67 HZ3 -2.06 0.02 -0.16 -0.04 7.13 4.89 2kj4A12 TRP 67 HH2 -1.48 -0.00 -0.06 -0.04 7.19 5.60 2kj4A12 CYS 68 H 0.35 0.63 0.33 -0.55 8.50 9.26 2kj4A12 CYS 68 HA -0.53 0.14 0.58 -0.75 4.58 4.02 2kj4A12 CYS 68 HB2 -0.00 -0.08 -0.45 -0.04 2.97 2.40 2kj4A12 CYS 68 HB3 -0.05 0.01 -0.18 -0.04 2.97 2.71 2kj4A12 PHE 69 H -0.46 0.22 0.17 -0.55 8.34 7.72 2kj4A12 PHE 69 HA 0.22 0.08 0.95 -0.75 4.62 5.12 2kj4A12 PHE 69 HB2 -0.19 0.05 0.12 -0.04 3.15 3.10 2kj4A12 PHE 69 HB3 0.11 0.18 0.06 -0.04 3.06 3.37 2kj4A12 PHE 69 HD2 -0.15 0.19 0.00 -0.04 7.28 7.28 2kj4A12 PHE 69 HE2 0.22 -0.04 -0.05 -0.04 7.38 7.47 2kj4A12 PHE 69 HZ 0.45 -0.10 -0.03 -0.04 7.32 7.60 2kj4A12 THR 70 H 0.23 0.61 0.10 -0.55 8.28 8.67 2kj4A12 THR 70 HA 0.08 0.15 0.62 -0.75 4.39 4.48 2kj4A12 THR 70 HB 0.10 0.33 -0.06 -0.04 4.32 4.65 2kj4A12 THR 70 HG23 0.04 -0.05 -0.07 -0.04 1.22 1.10 2kj4A12 THR 71 H 0.06 0.58 0.22 -0.55 8.28 8.59 2kj4A12 THR 71 HA 0.07 0.18 0.75 -0.75 4.39 4.65 2kj4A12 THR 71 HB 0.01 0.08 -0.15 -0.04 4.32 4.22 2kj4A12 THR 71 HG23 0.01 0.05 -0.06 -0.04 1.22 1.19 2kj4A12 ASP 72 H 0.09 -0.01 -0.24 -0.55 8.40 7.69 2kj4A12 ASP 72 HA 0.04 0.13 0.55 -0.75 4.63 4.59 2kj4A12 ASP 72 HB2 0.03 0.00 0.09 -0.04 2.71 2.79 2kj4A12 ASP 72 HB3 0.06 0.00 0.11 -0.04 2.70 2.83 2kj4A12 PRO 73 HA -0.07 0.12 0.20 -0.51 4.44 4.18 2kj4A12 PRO 73 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 2kj4A12 PRO 73 HB3 -0.04 0.04 0.08 -0.04 2.02 2.06 2kj4A12 PRO 73 HG2 -0.01 0.00 0.09 -0.04 2.03 2.07 2kj4A12 PRO 73 HG3 -0.03 0.10 0.11 -0.04 2.03 2.16 2kj4A12 PRO 73 HD2 0.02 0.00 0.20 -0.04 3.68 3.86 2kj4A12 PRO 73 HD3 0.01 0.26 0.33 -0.04 3.65 4.21 2kj4A12 ASN 74 H 0.06 -0.01 -0.40 -0.55 8.53 7.63 2kj4A12 ASN 74 HA 0.06 0.14 0.47 -0.75 4.76 4.68 2kj4A12 ASN 74 HB2 0.02 -0.01 0.01 -0.04 2.88 2.87 2kj4A12 ASN 74 HB3 0.02 -0.05 0.01 -0.04 2.79 2.73 2kj4A12 ASN 74 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 2kj4A12 ASN 74 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.68 2kj4A12 LYS 75 H 0.07 0.07 -0.24 -0.55 8.42 7.76 2kj4A12 LYS 75 HA -0.09 0.09 0.61 -0.75 4.32 4.17 2kj4A12 LYS 75 HB2 -0.01 -0.08 0.01 -0.04 1.87 1.75 2kj4A12 LYS 75 HB3 -0.00 -0.01 -0.04 -0.04 1.79 1.71 2kj4A12 LYS 75 HG2 -0.07 -0.08 -0.10 -0.04 1.46 1.17 2kj4A12 LYS 75 HG3 -0.15 0.06 -0.22 -0.04 1.46 1.11 2kj4A12 LYS 75 HD2 -0.18 0.01 0.08 -0.04 1.69 1.56 2kj4A12 LYS 75 HD3 -0.10 -0.03 -0.04 -0.04 1.68 1.47 2kj4A12 LYS 75 HE2 -0.33 0.22 0.11 -0.04 2.99 2.95 2kj4A12 LYS 75 HE3 -0.23 -0.00 0.05 -0.04 2.99 2.76 2kj4A12 ARG 76 H -0.21 0.10 0.20 -0.55 8.46 7.99 2kj4A12 ARG 76 HA -0.72 0.25 0.49 -0.75 4.34 3.60 2kj4A12 ARG 76 HB2 -0.13 0.05 0.11 -0.04 1.90 1.88 2kj4A12 ARG 76 HB3 -0.01 -0.07 0.15 -0.04 1.80 1.82 2kj4A12 ARG 76 HG2 0.45 -0.03 -0.09 -0.04 1.67 1.96 2kj4A12 ARG 76 HG3 -0.15 0.05 0.02 -0.04 1.67 1.55 2kj4A12 ARG 76 HD2 0.11 0.00 0.01 -0.04 3.22 3.31 2kj4A12 ARG 76 HD3 0.35 -0.05 -0.02 -0.04 3.22 3.46 2kj4A12 TRP 77 H -0.35 0.15 0.20 -0.55 7.97 7.43 2kj4A12 TRP 77 HA -0.04 0.09 0.81 -0.75 4.62 4.73 2kj4A12 TRP 77 HB2 -0.21 0.10 0.03 -0.04 3.23 3.11 2kj4A12 TRP 77 HB3 -0.49 0.06 -0.12 -0.04 3.23 2.64 2kj4A12 TRP 77 HD1 -0.14 0.02 -0.11 -0.04 7.22 6.95 2kj4A12 TRP 77 HE1 -0.23 0.01 -0.03 -0.04 10.20 9.92 2kj4A12 TRP 77 HE3 -0.41 0.11 -0.40 -0.04 7.59 6.85 2kj4A12 TRP 77 HZ2 -0.28 0.01 -0.04 -0.04 7.44 7.10 2kj4A12 TRP 77 HZ3 -1.89 -0.02 -0.19 -0.04 7.13 5.00 2kj4A12 TRP 77 HH2 -0.47 -0.00 -0.05 -0.04 7.19 6.63 2kj4A12 GLU 78 H 0.32 0.73 0.34 -0.55 8.60 9.44 2kj4A12 GLU 78 HA -0.21 0.13 0.69 -0.75 4.29 4.14 2kj4A12 GLU 78 HB2 0.08 -0.01 -0.03 -0.04 2.09 2.09 2kj4A12 GLU 78 HB3 0.05 -0.06 0.18 -0.04 1.99 2.12 2kj4A12 GLU 78 HG2 -0.14 0.15 -0.01 -0.04 2.34 2.30 2kj4A12 GLU 78 HG3 -0.03 -0.03 -0.38 -0.04 2.34 1.87 2kj4A12 TYR 79 H 0.22 0.09 0.18 -0.55 8.29 8.24 2kj4A12 TYR 79 HA 0.37 0.24 0.78 -0.75 4.56 5.20 2kj4A12 TYR 79 HB2 0.12 -0.09 0.09 -0.04 3.06 3.14 2kj4A12 TYR 79 HB3 0.14 0.18 0.04 -0.04 2.98 3.29 2kj4A12 TYR 79 HD2 0.16 0.12 -0.04 -0.04 7.15 7.36 2kj4A12 TYR 79 HE2 0.13 -0.07 0.02 -0.04 6.85 6.89 2kj4A12 CYS 80 H 0.33 0.97 0.30 -0.55 8.50 9.54 2kj4A12 CYS 80 HA 0.11 -0.02 0.79 -0.75 4.58 4.70 2kj4A12 CYS 80 HB2 0.06 0.07 -0.30 -0.04 2.97 2.76 2kj4A12 CYS 80 HB3 -0.00 0.04 -0.25 -0.04 2.97 2.72 2kj4A12 ASP 81 H 0.04 0.20 -0.13 -0.55 8.40 7.96 2kj4A12 ASP 81 HA 0.01 0.17 0.70 -0.75 4.63 4.75 2kj4A12 ASP 81 HB2 0.02 -0.04 0.05 -0.04 2.71 2.69 2kj4A12 ASP 81 HB3 0.01 0.04 0.17 -0.04 2.70 2.87 2kj4A12 ILE 82 H -0.03 0.43 0.02 -0.55 8.25 8.13 2kj4A12 ILE 82 HA -0.05 0.18 0.76 -0.75 4.18 4.32 2kj4A12 ILE 82 HB -0.15 0.02 0.00 -0.04 1.89 1.72 2kj4A12 ILE 82 HG12 -0.17 0.07 -0.33 -0.04 1.49 1.01 2kj4A12 ILE 82 HG13 -0.13 -0.08 -0.61 -0.04 1.21 0.35 2kj4A12 ILE 82 HG23 -0.21 0.03 -0.12 -0.04 0.93 0.59 2kj4A12 ILE 82 HD13 -0.79 -0.01 -0.15 -0.04 0.88 -0.10 2kj4A12 PRO 83 HA -0.00 0.02 0.45 -0.51 4.44 4.41 2kj4A12 PRO 83 HB2 0.05 -0.09 -0.20 -0.04 2.28 1.99 2kj4A12 PRO 83 HB3 0.04 0.08 0.07 -0.04 2.02 2.17 2kj4A12 PRO 83 HG2 0.03 0.23 -0.07 -0.04 2.03 2.19 2kj4A12 PRO 83 HG3 -0.01 -0.00 0.02 -0.04 2.03 1.99 2kj4A12 PRO 83 HD2 0.00 0.03 0.04 -0.04 3.68 3.71 2kj4A12 PRO 83 HD3 -0.03 0.17 -0.06 -0.04 3.65 3.70 2kj4A12 ARG 84 H 0.00 0.20 0.22 -0.55 8.46 8.33 2kj4A12 ARG 84 HA 0.01 0.01 0.93 -0.75 4.34 4.54 2kj4A12 ARG 84 HB2 -0.01 0.08 -0.07 -0.04 1.90 1.86 2kj4A12 ARG 84 HB3 -0.01 -0.05 0.14 -0.04 1.80 1.84 2kj4A12 ARG 84 HG2 -0.02 0.11 -0.14 -0.04 1.67 1.58 2kj4A12 ARG 84 HG3 -0.01 0.01 -0.09 -0.04 1.67 1.54 2kj4A12 ARG 84 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 2kj4A12 ARG 84 HD3 -0.01 -0.10 0.00 -0.04 3.22 3.07 2kj4A12 CYS 85 H 0.01 0.68 0.29 -0.55 8.50 8.93 2kj4A12 CYS 85 HA 0.01 0.23 0.95 -0.75 4.58 5.01 2kj4A12 CYS 85 HB2 0.02 0.13 0.05 -0.04 2.97 3.13 2kj4A12 CYS 85 HB3 0.00 -0.11 0.05 -0.04 2.97 2.87 2kj4A12 ALA 86 H -0.01 0.18 0.10 -0.55 8.40 8.12 2kj4A12 ALA 86 HA -0.04 0.19 0.49 -0.75 4.34 4.22 2kj4A12 ALA 86 HB3 -0.01 0.02 0.14 -0.04 1.41 1.51 2kj4A12 ALA 87 H -0.10 0.19 -0.82 -0.55 8.40 7.12 2kj4A12 ALA 87 HA -0.10 0.29 0.72 -0.75 4.34 4.50 2kj4A12 ALA 87 HB3 -0.03 0.03 -0.04 -0.04 1.41 1.33