============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 1 0.900 0.272 -0.203 -7.444 -99.200 -91.000 TRP 13 1.040 10.580 9.673 -9.442 -99.200 -91.000 TRP6 13 1.020 12.928 9.825 -9.266 -99.200 -91.000 HIS 18 0.900 8.571 22.799 -3.796 -99.200 -91.000 TYR 22 0.840 18.541 19.591 -9.329 -99.200 -91.000 PHE 26 1.000 17.140 13.272 -13.139 -99.200 -91.000 HIS 29 0.900 23.058 13.128 -17.520 -99.200 -91.000 HIS 42 0.900 23.861 9.184 -3.390 -99.200 -91.000 HIS 55 0.900 18.839 20.299 -2.730 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kg5A12 HIS 20 H 0.08 0.13 0.09 -0.55 8.41 8.16 2kg5A12 HIS 20 HA 0.01 -0.06 0.19 -0.75 4.63 4.02 2kg5A12 HIS 20 HB2 0.01 -0.02 0.06 -0.04 3.26 3.28 2kg5A12 HIS 20 HB3 0.02 0.04 -0.03 -0.04 3.20 3.18 2kg5A12 HIS 20 HD2 0.01 0.00 0.03 -0.04 6.97 6.96 2kg5A12 HIS 20 HE1 0.01 0.02 -0.06 -0.04 7.75 7.67 2kg5A12 MET 21 H -0.43 0.15 0.02 -0.55 8.47 7.67 2kg5A12 MET 21 HA -0.00 0.22 0.90 -0.75 4.52 4.89 2kg5A12 MET 21 HB2 -0.04 0.06 0.23 -0.04 2.15 2.36 2kg5A12 MET 21 HB3 -0.05 -0.00 0.01 -0.04 2.03 1.95 2kg5A12 MET 21 HG2 -0.25 -0.03 0.05 -0.04 2.63 2.36 2kg5A12 MET 21 HG3 -0.09 0.06 0.07 -0.04 2.56 2.56 2kg5A12 MET 21 HE3 -0.10 0.01 0.00 -0.04 2.10 1.97 2kg5A12 ALA 22 H 0.13 0.22 -0.24 -0.55 8.40 7.97 2kg5A12 ALA 22 HA 0.08 0.13 0.51 -0.75 4.34 4.31 2kg5A12 ALA 22 HB3 0.08 0.02 -0.06 -0.04 1.41 1.42 2kg5A12 ALA 23 H 0.10 0.21 0.13 -0.55 8.40 8.29 2kg5A12 ALA 23 HA 0.08 0.18 0.88 -0.75 4.34 4.72 2kg5A12 ALA 23 HB3 0.10 0.01 0.01 -0.04 1.41 1.49 2kg5A12 PRO 24 HA 0.00 0.15 0.37 -0.51 4.44 4.45 2kg5A12 PRO 24 HB2 -0.01 -0.23 0.05 -0.04 2.28 2.06 2kg5A12 PRO 24 HB3 -0.01 0.11 0.09 -0.04 2.02 2.17 2kg5A12 PRO 24 HG2 0.01 -0.05 -0.18 -0.04 2.03 1.77 2kg5A12 PRO 24 HG3 0.01 0.10 0.00 -0.04 2.03 2.09 2kg5A12 PRO 24 HD2 0.04 0.08 0.15 -0.04 3.68 3.91 2kg5A12 PRO 24 HD3 0.02 0.21 0.16 -0.04 3.65 4.01 2kg5A12 GLN 25 H -0.02 0.14 0.14 -0.55 8.47 8.19 2kg5A12 GLN 25 HA -0.06 0.21 0.70 -0.75 4.36 4.46 2kg5A12 GLN 25 HB2 -0.04 -0.01 0.06 -0.04 2.15 2.13 2kg5A12 GLN 25 HB3 -0.03 0.11 0.07 -0.04 2.02 2.13 2kg5A12 GLN 25 HG2 -0.02 0.07 0.06 -0.04 2.40 2.47 2kg5A12 GLN 25 HG3 -0.02 -0.17 0.11 -0.04 2.39 2.27 2kg5A12 GLN 25 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 2kg5A12 GLN 25 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.64 2kg5A12 ASP 26 H -0.02 0.06 -0.04 -0.55 8.40 7.86 2kg5A12 ASP 26 HA -0.02 0.17 0.63 -0.75 4.63 4.66 2kg5A12 ASP 26 HB2 -0.01 0.03 0.17 -0.04 2.71 2.86 2kg5A12 ASP 26 HB3 -0.01 0.05 0.12 -0.04 2.70 2.82 2kg5A12 LEU 27 H -0.03 0.27 -0.74 -0.55 8.37 7.32 2kg5A12 LEU 27 HA 0.01 0.17 0.85 -0.75 4.35 4.64 2kg5A12 LEU 27 HB2 0.02 0.04 -0.13 -0.04 1.64 1.52 2kg5A12 LEU 27 HB3 -0.02 0.02 -0.04 -0.04 1.64 1.55 2kg5A12 LEU 27 HG 0.07 0.04 -0.25 -0.04 1.64 1.46 2kg5A12 LEU 27 HD13 0.08 0.02 -0.08 -0.04 0.93 0.91 2kg5A12 LEU 27 HD23 0.14 -0.04 -0.16 -0.04 0.89 0.79 2kg5A12 ASP 28 H 0.03 0.20 0.15 -0.55 8.40 8.22 2kg5A12 ASP 28 HA 0.03 0.28 0.51 -0.75 4.63 4.69 2kg5A12 ASP 28 HB2 0.03 0.11 0.21 -0.04 2.71 3.01 2kg5A12 ASP 28 HB3 0.04 -0.24 0.12 -0.04 2.70 2.58 2kg5A12 ILE 29 H 0.05 0.76 0.23 -0.55 8.25 8.74 2kg5A12 ILE 29 HA 0.09 0.06 0.26 -0.75 4.18 3.83 2kg5A12 ILE 29 HB 0.10 -0.06 -0.43 -0.04 1.89 1.47 2kg5A12 ILE 29 HG12 0.17 0.15 -0.06 -0.04 1.49 1.71 2kg5A12 ILE 29 HG13 -0.12 -0.09 -0.05 -0.04 1.21 0.91 2kg5A12 ILE 29 HG23 0.09 -0.05 0.03 -0.04 0.93 0.96 2kg5A12 ILE 29 HD13 -0.02 0.01 -0.19 -0.04 0.88 0.64 2kg5A12 ALA 30 H 0.05 0.07 -0.44 -0.55 8.40 7.54 2kg5A12 ALA 30 HA 0.02 0.14 0.57 -0.75 4.34 4.31 2kg5A12 ALA 30 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 2kg5A12 VAL 31 H 0.06 0.19 -0.21 -0.55 8.24 7.74 2kg5A12 VAL 31 HA 0.03 0.10 0.45 -0.75 4.13 3.96 2kg5A12 VAL 31 HB 0.08 0.09 0.03 -0.04 2.12 2.28 2kg5A12 VAL 31 HG13 0.06 0.02 -0.05 -0.04 0.97 0.96 2kg5A12 VAL 31 HG23 0.03 -0.01 0.02 -0.04 0.95 0.95 2kg5A12 TRP 32 H 0.21 0.21 -0.46 -0.55 7.97 7.39 2kg5A12 TRP 32 HA -0.03 0.16 0.44 -0.75 4.62 4.43 2kg5A12 TRP 32 HB2 -0.04 0.01 -0.02 -0.04 3.23 3.14 2kg5A12 TRP 32 HB3 -0.10 0.05 0.04 -0.04 3.23 3.18 2kg5A12 TRP 32 HD1 -0.01 -0.01 -0.03 -0.04 7.22 7.13 2kg5A12 TRP 32 HE1 -0.01 0.12 -0.12 -0.04 10.20 10.15 2kg5A12 TRP 32 HE3 -0.24 -0.01 -0.12 -0.04 7.59 7.18 2kg5A12 TRP 32 HZ2 -0.01 0.03 -0.20 -0.04 7.44 7.22 2kg5A12 TRP 32 HZ3 -0.13 -0.01 -0.13 -0.04 7.13 6.82 2kg5A12 TRP 32 HH2 -0.00 -0.01 -0.17 -0.04 7.19 6.96 2kg5A12 LEU 33 H 0.08 0.40 -0.12 -0.55 8.37 8.19 2kg5A12 LEU 33 HA -0.43 0.18 0.36 -0.75 4.35 3.71 2kg5A12 LEU 33 HB2 -0.08 0.05 -0.09 -0.04 1.64 1.48 2kg5A12 LEU 33 HB3 -0.14 -0.13 -0.52 -0.04 1.64 0.81 2kg5A12 LEU 33 HG -0.28 -0.00 -0.11 -0.04 1.64 1.21 2kg5A12 LEU 33 HD13 -0.32 0.00 -0.09 -0.04 0.93 0.48 2kg5A12 LEU 33 HD23 -0.20 0.03 -0.08 -0.04 0.89 0.60 2kg5A12 ALA 34 H -0.04 0.29 -0.61 -0.55 8.40 7.48 2kg5A12 ALA 34 HA -0.06 -0.22 0.43 -0.75 4.34 3.74 2kg5A12 ALA 34 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2kg5A12 THR 35 H -0.12 0.33 -0.65 -0.55 8.28 7.29 2kg5A12 THR 35 HA -0.04 0.07 0.42 -0.75 4.39 4.08 2kg5A12 THR 35 HB -0.08 0.05 0.11 -0.04 4.32 4.35 2kg5A12 THR 35 HG23 -0.28 -0.05 -0.03 -0.04 1.22 0.81 2kg5A12 VAL 36 H -0.15 0.27 -0.38 -0.55 8.24 7.43 2kg5A12 VAL 36 HA -0.06 0.22 0.81 -0.75 4.13 4.35 2kg5A12 VAL 36 HB -0.09 -0.02 0.11 -0.04 2.12 2.08 2kg5A12 VAL 36 HG13 -0.18 0.04 -0.08 -0.04 0.97 0.71 2kg5A12 VAL 36 HG23 -0.23 -0.03 -0.08 -0.04 0.95 0.58 2kg5A12 HIS 37 H 0.00 0.27 -0.44 -0.55 8.41 7.69 2kg5A12 HIS 37 HA -0.06 -0.01 0.33 -0.75 4.63 4.13 2kg5A12 HIS 37 HB2 -0.06 0.03 -0.27 -0.04 3.26 2.93 2kg5A12 HIS 37 HB3 -0.07 0.14 0.27 -0.04 3.20 3.50 2kg5A12 HIS 37 HD2 -0.05 0.00 0.08 -0.04 6.97 6.96 2kg5A12 HIS 37 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.68 2kg5A12 LEU 38 H -0.11 0.45 -0.10 -0.55 8.37 8.07 2kg5A12 LEU 38 HA -0.15 0.18 0.72 -0.75 4.35 4.34 2kg5A12 LEU 38 HB2 -0.11 0.06 -0.08 -0.04 1.64 1.47 2kg5A12 LEU 38 HB3 0.05 -0.09 0.12 -0.04 1.64 1.67 2kg5A12 LEU 38 HG -0.09 0.27 -0.56 -0.04 1.64 1.23 2kg5A12 LEU 38 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.73 2kg5A12 LEU 38 HD23 -0.25 0.04 0.05 -0.04 0.89 0.69 2kg5A12 GLU 39 H -0.13 0.20 -0.15 -0.55 8.60 7.97 2kg5A12 GLU 39 HA -0.05 0.07 0.33 -0.75 4.29 3.88 2kg5A12 GLU 39 HB2 -0.03 0.01 0.16 -0.04 2.09 2.19 2kg5A12 GLU 39 HB3 -0.06 0.01 0.10 -0.04 1.99 2.00 2kg5A12 GLU 39 HG2 -0.13 -0.08 -0.05 -0.04 2.34 2.04 2kg5A12 GLU 39 HG3 -0.06 0.01 -0.29 -0.04 2.34 1.96 2kg5A12 GLN 40 H -0.14 0.11 -0.54 -0.55 8.47 7.36 2kg5A12 GLN 40 HA -0.07 0.08 0.34 -0.75 4.36 3.95 2kg5A12 GLN 40 HB2 -0.15 0.04 0.04 -0.04 2.15 2.04 2kg5A12 GLN 40 HB3 -0.16 0.02 0.02 -0.04 2.02 1.87 2kg5A12 GLN 40 HG2 -0.24 -0.09 -0.12 -0.04 2.40 1.91 2kg5A12 GLN 40 HG3 -0.37 0.03 -0.19 -0.04 2.39 1.83 2kg5A12 GLN 40 HE21 -0.29 -0.01 -0.03 -0.04 6.97 6.59 2kg5A12 GLN 40 HE22 -0.18 0.04 0.00 -0.04 7.69 7.51 2kg5A12 TYR 41 H 0.00 0.55 -0.47 -0.55 8.29 7.82 2kg5A12 TYR 41 HA 0.02 0.08 0.45 -0.75 4.56 4.35 2kg5A12 TYR 41 HB2 -0.09 0.29 0.11 -0.04 3.06 3.32 2kg5A12 TYR 41 HB3 -0.02 -0.02 -0.03 -0.04 2.98 2.88 2kg5A12 TYR 41 HD2 -0.00 -0.01 0.02 -0.04 7.15 7.12 2kg5A12 TYR 41 HE2 0.02 0.05 -0.06 -0.04 6.85 6.82 2kg5A12 ALA 42 H 0.04 0.56 -0.56 -0.55 8.40 7.90 2kg5A12 ALA 42 HA 0.08 0.05 0.28 -0.75 4.34 3.99 2kg5A12 ALA 42 HB3 0.04 -0.00 -0.02 -0.04 1.41 1.38 2kg5A12 ASP 43 H 0.08 0.32 -0.40 -0.55 8.40 7.85 2kg5A12 ASP 43 HA 0.08 0.04 0.38 -0.75 4.63 4.37 2kg5A12 ASP 43 HB2 0.04 0.17 0.16 -0.04 2.71 3.04 2kg5A12 ASP 43 HB3 0.07 0.02 0.07 -0.04 2.70 2.82 2kg5A12 THR 44 H 0.16 0.16 -0.04 -0.55 8.28 8.02 2kg5A12 THR 44 HA 0.10 0.04 0.36 -0.75 4.39 4.13 2kg5A12 THR 44 HB 0.15 -0.06 0.13 -0.04 4.32 4.51 2kg5A12 THR 44 HG23 0.34 0.00 -0.03 -0.04 1.22 1.50 2kg5A12 PHE 45 H 0.35 0.26 -0.56 -0.55 8.34 7.84 2kg5A12 PHE 45 HA 0.02 0.06 0.40 -0.75 4.62 4.35 2kg5A12 PHE 45 HB2 0.09 0.05 0.11 -0.04 3.15 3.36 2kg5A12 PHE 45 HB3 0.07 0.10 0.01 -0.04 3.06 3.20 2kg5A12 PHE 45 HD2 0.03 0.07 -0.07 -0.04 7.28 7.27 2kg5A12 PHE 45 HE2 -0.03 -0.03 -0.08 -0.04 7.38 7.20 2kg5A12 PHE 45 HZ 0.12 -0.02 -0.08 -0.04 7.32 7.30 2kg5A12 ARG 46 H 0.21 0.71 0.03 -0.55 8.46 8.86 2kg5A12 ARG 46 HA 0.11 -0.08 0.05 -0.75 4.34 3.68 2kg5A12 ARG 46 HB2 0.09 0.12 0.17 -0.04 1.90 2.24 2kg5A12 ARG 46 HB3 0.07 -0.07 0.01 -0.04 1.80 1.76 2kg5A12 ARG 46 HG2 0.08 -0.15 0.10 -0.04 1.67 1.66 2kg5A12 ARG 46 HG3 0.14 0.10 0.18 -0.04 1.67 2.05 2kg5A12 ARG 46 HD2 0.08 -0.12 -0.20 -0.04 3.22 2.94 2kg5A12 ARG 46 HD3 0.07 0.03 -0.02 -0.04 3.22 3.26 2kg5A12 ARG 47 H 0.10 0.57 -0.17 -0.55 8.46 8.41 2kg5A12 ARG 47 HA 0.05 0.00 0.38 -0.75 4.34 4.02 2kg5A12 ARG 47 HB2 0.07 0.02 0.07 -0.04 1.90 2.02 2kg5A12 ARG 47 HB3 0.09 0.13 -0.01 -0.04 1.80 1.97 2kg5A12 ARG 47 HG2 0.05 -0.02 0.01 -0.04 1.67 1.67 2kg5A12 ARG 47 HG3 0.04 0.01 0.11 -0.04 1.67 1.80 2kg5A12 ARG 47 HD2 0.04 -0.02 0.01 -0.04 3.22 3.21 2kg5A12 ARG 47 HD3 0.03 -0.03 0.01 -0.04 3.22 3.19 2kg5A12 HIS 48 H 0.13 0.28 -0.83 -0.55 8.41 7.44 2kg5A12 HIS 48 HA -0.04 0.08 0.60 -0.75 4.63 4.52 2kg5A12 HIS 48 HB2 -0.12 0.21 0.22 -0.04 3.26 3.53 2kg5A12 HIS 48 HB3 -0.17 -0.06 0.04 -0.04 3.20 2.97 2kg5A12 HIS 48 HD2 -0.04 0.02 -0.01 -0.04 6.97 6.89 2kg5A12 HIS 48 HE1 -0.09 -0.06 -0.04 -0.04 7.75 7.52 2kg5A12 GLY 49 H 0.05 0.48 -0.37 -0.55 8.43 8.04 2kg5A12 GLY 49 HA2 -0.00 -0.02 0.29 -0.51 4.01 3.77 2kg5A12 GLY 49 HA3 -0.04 0.15 0.75 -0.51 4.01 4.35 2kg5A12 LEU 50 H 0.05 0.35 -0.04 -0.55 8.37 8.19 2kg5A12 LEU 50 HA 0.02 0.08 0.80 -0.75 4.35 4.50 2kg5A12 LEU 50 HB2 0.10 -0.11 -0.11 -0.04 1.64 1.47 2kg5A12 LEU 50 HB3 0.00 0.26 -0.22 -0.04 1.64 1.64 2kg5A12 LEU 50 HG -0.01 0.26 -0.02 -0.04 1.64 1.82 2kg5A12 LEU 50 HD13 -0.36 -0.03 -0.01 -0.04 0.93 0.48 2kg5A12 LEU 50 HD23 -0.02 0.08 -0.31 -0.04 0.89 0.60 2kg5A12 ALA 51 H 0.04 0.24 0.02 -0.55 8.40 8.15 2kg5A12 ALA 51 HA 0.11 0.19 0.76 -0.75 4.34 4.65 2kg5A12 ALA 51 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 2kg5A12 THR 52 H 0.04 0.19 -0.29 -0.55 8.28 7.67 2kg5A12 THR 52 HA -0.01 0.29 0.76 -0.75 4.39 4.68 2kg5A12 THR 52 HB -0.04 0.08 0.13 -0.04 4.32 4.45 2kg5A12 THR 52 HG23 0.00 0.04 -0.30 -0.04 1.22 0.92 2kg5A12 ALA 53 H -0.14 0.53 0.13 -0.55 8.40 8.37 2kg5A12 ALA 53 HA -0.59 0.09 0.39 -0.75 4.34 3.47 2kg5A12 ALA 53 HB3 -0.76 0.05 0.05 -0.04 1.41 0.70 2kg5A12 GLY 54 H -0.13 0.10 -0.29 -0.55 8.43 7.56 2kg5A12 GLY 54 HA2 -0.12 0.20 0.63 -0.51 4.01 4.20 2kg5A12 GLY 54 HA3 -0.08 0.10 0.38 -0.51 4.01 3.89 2kg5A12 ALA 55 H -0.07 0.12 -0.18 -0.55 8.40 7.72 2kg5A12 ALA 55 HA -0.04 0.22 0.73 -0.75 4.34 4.49 2kg5A12 ALA 55 HB3 -0.02 0.01 0.14 -0.04 1.41 1.49 2kg5A12 ALA 56 H -0.12 0.05 -0.46 -0.55 8.40 7.32 2kg5A12 ALA 56 HA -0.03 0.25 0.84 -0.75 4.34 4.64 2kg5A12 ALA 56 HB3 0.09 0.01 -0.05 -0.04 1.41 1.42 2kg5A12 ARG 57 H -0.16 0.09 -0.21 -0.55 8.46 7.63 2kg5A12 ARG 57 HA -0.18 0.05 0.40 -0.75 4.34 3.85 2kg5A12 ARG 57 HB2 -0.08 0.02 0.10 -0.04 1.90 1.89 2kg5A12 ARG 57 HB3 -0.20 0.21 0.24 -0.04 1.80 2.02 2kg5A12 ARG 57 HG2 -0.10 0.06 0.18 -0.04 1.67 1.77 2kg5A12 ARG 57 HG3 -0.07 -0.18 -0.06 -0.04 1.67 1.31 2kg5A12 ARG 57 HD2 -0.04 -0.01 -0.16 -0.04 3.22 2.98 2kg5A12 ARG 57 HD3 -0.05 -0.01 0.01 -0.04 3.22 3.13 2kg5A12 GLY 58 H -0.05 0.03 -0.75 -0.55 8.43 7.11 2kg5A12 GLY 58 HA2 -0.02 0.14 0.49 -0.51 4.01 4.11 2kg5A12 GLY 58 HA3 -0.02 -0.02 0.19 -0.51 4.01 3.65 2kg5A12 LEU 59 H -0.01 0.47 -0.58 -0.55 8.37 7.71 2kg5A12 LEU 59 HA -0.01 0.01 0.49 -0.75 4.35 4.09 2kg5A12 LEU 59 HB2 0.06 0.29 0.12 -0.04 1.64 2.06 2kg5A12 LEU 59 HB3 0.04 -0.08 -0.07 -0.04 1.64 1.49 2kg5A12 LEU 59 HG -0.06 0.01 0.02 -0.04 1.64 1.58 2kg5A12 LEU 59 HD13 -0.22 -0.02 -0.03 -0.04 0.93 0.62 2kg5A12 LEU 59 HD23 -0.07 -0.03 -0.03 -0.04 0.89 0.72 2kg5A12 GLY 60 H 0.01 0.07 0.16 -0.55 8.43 8.13 2kg5A12 GLY 60 HA2 0.01 0.32 0.89 -0.51 4.01 4.73 2kg5A12 GLY 60 HA3 0.03 0.02 0.32 -0.51 4.01 3.86 2kg5A12 HIS 61 H 0.10 0.24 0.15 -0.55 8.41 8.37 2kg5A12 HIS 61 HA 0.03 0.12 0.43 -0.75 4.63 4.46 2kg5A12 HIS 61 HB2 0.02 0.03 0.18 -0.04 3.26 3.46 2kg5A12 HIS 61 HB3 0.01 0.06 -0.01 -0.04 3.20 3.22 2kg5A12 HIS 61 HD2 0.02 0.05 0.00 -0.04 6.97 6.99 2kg5A12 HIS 61 HE1 0.01 -0.06 -0.13 -0.04 7.75 7.52 2kg5A12 GLU 62 H 0.11 0.14 0.00 -0.55 8.60 8.31 2kg5A12 GLU 62 HA 0.05 0.12 0.40 -0.75 4.29 4.11 2kg5A12 GLU 62 HB2 0.04 0.00 0.04 -0.04 2.09 2.12 2kg5A12 GLU 62 HB3 0.03 0.07 0.05 -0.04 1.99 2.10 2kg5A12 GLU 62 HG2 0.02 0.07 0.03 -0.04 2.34 2.42 2kg5A12 GLU 62 HG3 0.03 -0.01 0.03 -0.04 2.34 2.35 2kg5A12 GLU 63 H 0.04 -0.01 -0.70 -0.55 8.60 7.39 2kg5A12 GLU 63 HA 0.02 0.15 0.53 -0.75 4.29 4.24 2kg5A12 GLU 63 HB2 -0.00 0.04 0.11 -0.04 2.09 2.20 2kg5A12 GLU 63 HB3 0.01 0.11 0.07 -0.04 1.99 2.15 2kg5A12 GLU 63 HG2 0.02 -0.16 0.04 -0.04 2.34 2.19 2kg5A12 GLU 63 HG3 0.01 0.16 0.07 -0.04 2.34 2.54 2kg5A12 LEU 64 H 0.02 0.41 -0.11 -0.55 8.37 8.15 2kg5A12 LEU 64 HA -0.08 0.07 0.42 -0.75 4.35 4.01 2kg5A12 LEU 64 HB2 0.04 0.13 0.22 -0.04 1.64 1.99 2kg5A12 LEU 64 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.54 2kg5A12 LEU 64 HG 0.04 0.00 0.01 -0.04 1.64 1.65 2kg5A12 LEU 64 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 2kg5A12 LEU 64 HD23 0.02 -0.02 0.00 -0.04 0.89 0.85 2kg5A12 LYS 65 H 0.02 0.22 -0.51 -0.55 8.42 7.60 2kg5A12 LYS 65 HA 0.02 0.25 0.49 -0.75 4.32 4.33 2kg5A12 LYS 65 HB2 0.02 0.11 0.08 -0.04 1.87 2.04 2kg5A12 LYS 65 HB3 0.02 -0.01 0.06 -0.04 1.79 1.82 2kg5A12 LYS 65 HG2 0.04 -0.03 0.01 -0.04 1.46 1.45 2kg5A12 LYS 65 HG3 0.05 0.07 0.15 -0.04 1.46 1.70 2kg5A12 LYS 65 HD2 0.02 0.03 0.07 -0.04 1.69 1.77 2kg5A12 LYS 65 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 2kg5A12 LYS 65 HE2 0.03 0.01 -0.18 -0.04 2.99 2.80 2kg5A12 LYS 65 HE3 0.01 -0.06 -0.05 -0.04 2.99 2.85 2kg5A12 GLN 66 H -0.00 0.26 -0.19 -0.55 8.47 8.00 2kg5A12 GLN 66 HA 0.01 0.10 0.52 -0.75 4.36 4.24 2kg5A12 GLN 66 HB2 0.03 0.02 0.14 -0.04 2.15 2.30 2kg5A12 GLN 66 HB3 0.07 0.06 -0.02 -0.04 2.02 2.09 2kg5A12 GLN 66 HG2 0.04 0.01 0.09 -0.04 2.40 2.50 2kg5A12 GLN 66 HG3 0.02 -0.03 0.02 -0.04 2.39 2.36 2kg5A12 GLN 66 HE21 0.02 -0.01 0.01 -0.04 6.97 6.96 2kg5A12 GLN 66 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 2kg5A12 LEU 67 H -0.09 0.13 -0.58 -0.55 8.37 7.28 2kg5A12 LEU 67 HA -0.50 0.11 0.42 -0.75 4.35 3.62 2kg5A12 LEU 67 HB2 -0.21 -0.01 0.18 -0.04 1.64 1.55 2kg5A12 LEU 67 HB3 -0.22 -0.06 -0.09 -0.04 1.64 1.23 2kg5A12 LEU 67 HG -0.68 0.04 -0.03 -0.04 1.64 0.94 2kg5A12 LEU 67 HD13 -0.72 -0.03 -0.06 -0.04 0.93 0.07 2kg5A12 LEU 67 HD23 -0.94 -0.00 -0.03 -0.04 0.89 -0.13 2kg5A12 GLY 68 H -0.04 0.21 -0.44 -0.55 8.43 7.61 2kg5A12 GLY 68 HA2 0.04 0.04 0.17 -0.51 4.01 3.75 2kg5A12 GLY 68 HA3 0.06 0.17 0.87 -0.51 4.01 4.61 2kg5A12 ILE 69 H -0.02 0.29 0.12 -0.55 8.25 8.09 2kg5A12 ILE 69 HA 0.12 0.08 0.90 -0.75 4.18 4.53 2kg5A12 ILE 69 HB -0.04 0.10 0.01 -0.04 1.89 1.92 2kg5A12 ILE 69 HG12 -0.81 0.00 -0.17 -0.04 1.49 0.48 2kg5A12 ILE 69 HG13 -0.21 0.02 -0.22 -0.04 1.21 0.77 2kg5A12 ILE 69 HG23 0.03 -0.04 -0.16 -0.04 0.93 0.71 2kg5A12 ILE 69 HD13 -0.23 -0.01 -0.08 -0.04 0.88 0.52 2kg5A12 SER 70 H 0.11 0.08 0.17 -0.55 8.46 8.29 2kg5A12 SER 70 HA 0.03 0.26 0.88 -0.75 4.49 4.92 2kg5A12 SER 70 HB2 0.04 0.09 -0.07 -0.04 3.95 3.97 2kg5A12 SER 70 HB3 0.05 -0.02 0.03 -0.04 3.93 3.96 2kg5A12 ALA 71 H 0.09 0.00 0.10 -0.55 8.40 8.05 2kg5A12 ALA 71 HA -0.07 0.15 0.61 -0.75 4.34 4.27 2kg5A12 ALA 71 HB3 -0.28 0.00 0.15 -0.04 1.41 1.24 2kg5A12 THR 72 H -0.04 0.36 0.26 -0.55 8.28 8.31 2kg5A12 THR 72 HA 0.03 0.07 0.30 -0.75 4.39 4.04 2kg5A12 THR 72 HB -0.02 0.00 0.06 -0.04 4.32 4.32 2kg5A12 THR 72 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.17 2kg5A12 GLY 73 H -0.09 0.08 -0.30 -0.55 8.43 7.57 2kg5A12 GLY 73 HA2 0.00 0.12 0.36 -0.51 4.01 3.98 2kg5A12 GLY 73 HA3 -0.06 0.08 0.23 -0.51 4.01 3.75 2kg5A12 HIS 74 H -0.11 0.18 -0.31 -0.55 8.41 7.62 2kg5A12 HIS 74 HA 0.02 0.16 0.51 -0.75 4.63 4.57 2kg5A12 HIS 74 HB2 0.07 0.05 0.11 -0.04 3.26 3.45 2kg5A12 HIS 74 HB3 0.09 0.03 0.01 -0.04 3.20 3.28 2kg5A12 HIS 74 HD2 0.04 0.06 -0.17 -0.04 6.97 6.86 2kg5A12 HIS 74 HE1 0.05 0.02 0.02 -0.04 7.75 7.80 2kg5A12 ARG 75 H 0.09 0.47 -0.12 -0.55 8.46 8.35 2kg5A12 ARG 75 HA 0.03 0.06 0.37 -0.75 4.34 4.04 2kg5A12 ARG 75 HB2 0.10 0.06 -0.00 -0.04 1.90 2.02 2kg5A12 ARG 75 HB3 0.27 0.02 0.00 -0.04 1.80 2.06 2kg5A12 ARG 75 HG2 0.06 -0.05 -0.01 -0.04 1.67 1.63 2kg5A12 ARG 75 HG3 0.05 0.02 -0.09 -0.04 1.67 1.60 2kg5A12 ARG 75 HD2 0.30 -0.04 -0.06 -0.04 3.22 3.38 2kg5A12 ARG 75 HD3 0.18 0.11 -0.02 -0.04 3.22 3.45 2kg5A12 LYS 76 H 0.12 0.57 -0.07 -0.55 8.42 8.49 2kg5A12 LYS 76 HA 0.05 -0.01 0.39 -0.75 4.32 4.00 2kg5A12 LYS 76 HB2 0.07 0.11 0.01 -0.04 1.87 2.02 2kg5A12 LYS 76 HB3 0.09 -0.01 0.07 -0.04 1.79 1.91 2kg5A12 LYS 76 HG2 0.29 -0.04 0.02 -0.04 1.46 1.68 2kg5A12 LYS 76 HG3 0.22 0.04 0.09 -0.04 1.46 1.77 2kg5A12 LYS 76 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.59 2kg5A12 LYS 76 HD3 0.04 0.03 -0.07 -0.04 1.68 1.64 2kg5A12 LYS 76 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 2kg5A12 LYS 76 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.01 2kg5A12 ARG 77 H 0.04 0.12 -0.99 -0.55 8.46 7.08 2kg5A12 ARG 77 HA -0.02 0.09 0.50 -0.75 4.34 4.15 2kg5A12 ARG 77 HB2 0.05 0.21 0.17 -0.04 1.90 2.29 2kg5A12 ARG 77 HB3 0.02 0.13 0.12 -0.04 1.80 2.04 2kg5A12 ARG 77 HG2 -0.07 -0.03 -0.04 -0.04 1.67 1.49 2kg5A12 ARG 77 HG3 -0.03 -0.02 0.11 -0.04 1.67 1.68 2kg5A12 ARG 77 HD2 0.08 -0.04 -0.01 -0.04 3.22 3.21 2kg5A12 ARG 77 HD3 -0.01 0.09 0.03 -0.04 3.22 3.29 2kg5A12 ILE 78 H -0.04 0.37 -0.26 -0.55 8.25 7.76 2kg5A12 ILE 78 HA -0.32 0.17 0.74 -0.75 4.18 4.01 2kg5A12 ILE 78 HB -0.02 0.05 0.18 -0.04 1.89 2.06 2kg5A12 ILE 78 HG12 -0.23 -0.06 -0.06 -0.04 1.49 1.10 2kg5A12 ILE 78 HG13 -0.16 0.01 -0.17 -0.04 1.21 0.85 2kg5A12 ILE 78 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.67 2kg5A12 ILE 78 HD13 -0.08 -0.01 -0.07 -0.04 0.88 0.68 2kg5A12 LEU 79 H -0.05 0.50 0.14 -0.55 8.37 8.41 2kg5A12 LEU 79 HA 0.10 0.09 0.36 -0.75 4.35 4.15 2kg5A12 LEU 79 HB2 -0.21 0.02 0.07 -0.04 1.64 1.48 2kg5A12 LEU 79 HB3 -0.10 0.01 -0.02 -0.04 1.64 1.49 2kg5A12 LEU 79 HG -0.08 0.01 -0.05 -0.04 1.64 1.48 2kg5A12 LEU 79 HD13 -0.88 -0.04 -0.13 -0.04 0.93 -0.16 2kg5A12 LEU 79 HD23 -0.05 -0.03 -0.16 -0.04 0.89 0.61 2kg5A12 ARG 80 H -0.02 0.24 -0.55 -0.55 8.46 7.58 2kg5A12 ARG 80 HA 0.02 -0.00 0.36 -0.75 4.34 3.97 2kg5A12 ARG 80 HB2 0.01 0.07 0.13 -0.04 1.90 2.07 2kg5A12 ARG 80 HB3 -0.02 0.08 -0.02 -0.04 1.80 1.80 2kg5A12 ARG 80 HG2 -0.01 0.01 -0.11 -0.04 1.67 1.52 2kg5A12 ARG 80 HG3 0.01 -0.07 0.08 -0.04 1.67 1.65 2kg5A12 ARG 80 HD2 0.00 0.06 -0.00 -0.04 3.22 3.24 2kg5A12 ARG 80 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 2kg5A12 LEU 81 H -0.03 0.41 -0.63 -0.55 8.37 7.57 2kg5A12 LEU 81 HA 0.01 0.11 0.71 -0.75 4.35 4.43 2kg5A12 LEU 81 HB2 -0.20 0.05 0.04 -0.04 1.64 1.49 2kg5A12 LEU 81 HB3 -0.34 0.10 0.08 -0.04 1.64 1.44 2kg5A12 LEU 81 HG 0.05 -0.01 0.00 -0.04 1.64 1.64 2kg5A12 LEU 81 HD13 -0.12 -0.00 0.00 -0.04 0.93 0.77 2kg5A12 LEU 81 HD23 -0.88 -0.02 -0.07 -0.04 0.89 -0.12 2kg5A12 LEU 82 H 0.23 0.28 -0.04 -0.55 8.37 8.30 2kg5A12 LEU 82 HA 0.49 0.02 0.37 -0.75 4.35 4.48 2kg5A12 LEU 82 HB2 0.43 -0.06 0.10 -0.04 1.64 2.07 2kg5A12 LEU 82 HB3 0.16 0.05 0.05 -0.04 1.64 1.86 2kg5A12 LEU 82 HG -0.05 -0.09 0.02 -0.04 1.64 1.48 2kg5A12 LEU 82 HD13 0.06 0.04 0.03 -0.04 0.93 1.02 2kg5A12 LEU 82 HD23 -0.00 0.04 0.07 -0.04 0.89 0.95 2kg5A12 GLN 83 H 0.10 0.31 -0.27 -0.55 8.47 8.06 2kg5A12 GLN 83 HA 0.05 0.08 0.38 -0.75 4.36 4.11 2kg5A12 GLN 83 HB2 0.05 0.09 0.07 -0.04 2.15 2.31 2kg5A12 GLN 83 HB3 0.04 -0.14 -0.08 -0.04 2.02 1.80 2kg5A12 GLN 83 HG2 0.04 0.03 0.00 -0.04 2.40 2.43 2kg5A12 GLN 83 HG3 0.04 0.07 0.01 -0.04 2.39 2.47 2kg5A12 GLN 83 HE21 0.03 0.04 -0.03 -0.04 6.97 6.97 2kg5A12 GLN 83 HE22 0.03 -0.03 -0.04 -0.04 7.69 7.60 2kg5A12 THR 84 H 0.07 0.17 -0.26 -0.55 8.28 7.72 2kg5A12 THR 84 HA 0.04 -0.00 0.34 -0.75 4.39 4.01 2kg5A12 THR 84 HB 0.10 0.19 0.03 -0.04 4.32 4.60 2kg5A12 THR 84 HG23 0.06 0.04 -0.20 -0.04 1.22 1.08 2kg5A12 GLY 85 H 0.03 -0.09 -0.43 -0.55 8.43 7.40 2kg5A12 GLY 85 HA2 0.01 0.10 0.50 -0.51 4.01 4.11 2kg5A12 GLY 85 HA3 0.02 0.09 0.30 -0.51 4.01 3.91 2kg5A12 THR 86 H 0.02 0.15 0.10 -0.55 8.28 8.00 2kg5A12 THR 86 HA 0.01 0.16 0.83 -0.75 4.39 4.63 2kg5A12 THR 86 HB 0.02 -0.07 0.07 -0.04 4.32 4.30 2kg5A12 THR 86 HG23 0.02 0.07 -0.24 -0.04 1.22 1.03 2kg5A12 GLU 87 H 0.01 0.12 0.07 -0.55 8.60 8.26 2kg5A12 GLU 87 HA 0.01 0.15 0.54 -0.75 4.29 4.23 2kg5A12 GLU 87 HB2 0.00 0.02 0.17 -0.04 2.09 2.24 2kg5A12 GLU 87 HB3 0.00 0.12 -0.11 -0.04 1.99 1.96 2kg5A12 GLU 87 HG2 0.00 -0.06 -0.22 -0.04 2.34 2.02 2kg5A12 GLU 87 HG3 0.00 -0.00 -0.08 -0.04 2.34 2.22 2kg5A12 GLU 88 H 0.01 0.02 0.08 -0.55 8.60 8.16 2kg5A12 GLU 88 HA 0.01 0.05 0.37 -0.75 4.29 3.96 2kg5A12 GLU 88 HB2 0.01 0.05 0.06 -0.04 2.09 2.17 2kg5A12 GLU 88 HB3 0.01 -0.01 0.12 -0.04 1.99 2.07 2kg5A12 GLU 88 HG2 0.01 -0.06 0.00 -0.04 2.34 2.26 2kg5A12 GLU 88 HG3 0.01 0.02 -0.29 -0.04 2.34 2.04 2kg5A12 GLY 89 H 0.00 0.10 0.16 -0.55 8.43 8.15 2kg5A12 GLY 89 HA2 0.00 0.18 0.84 -0.51 4.01 4.52 2kg5A12 GLY 89 HA3 0.00 0.03 0.31 -0.51 4.01 3.84 2kg5A12 SER 90 H 0.00 0.20 0.12 -0.55 8.46 8.24 2kg5A12 SER 90 HA 0.00 0.08 0.62 -0.75 4.49 4.45 2kg5A12 SER 90 HB2 0.01 0.02 0.02 -0.04 3.95 3.95 2kg5A12 SER 90 HB3 0.00 0.01 0.16 -0.04 3.93 4.06 2kg5A12 LEU 91 H 0.00 0.26 0.12 -0.55 8.37 8.20 2kg5A12 LEU 91 HA 0.00 0.03 0.56 -0.75 4.35 4.19 2kg5A12 LEU 91 HB2 0.00 -0.01 0.00 -0.04 1.64 1.59 2kg5A12 LEU 91 HB3 0.00 0.10 -0.22 -0.04 1.64 1.49 2kg5A12 LEU 91 HG 0.00 0.02 0.12 -0.04 1.64 1.74 2kg5A12 LEU 91 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.84 2kg5A12 LEU 91 HD23 0.00 -0.00 -0.21 -0.04 0.89 0.64 2kg5A12 ASP 92 H 0.00 0.13 -0.05 -0.55 8.40 7.93 2kg5A12 ASP 92 HA 0.00 0.15 0.53 -0.75 4.63 4.56 2kg5A12 ASP 92 HB2 0.00 0.00 0.11 -0.04 2.71 2.79 2kg5A12 ASP 92 HB3 0.00 0.12 0.06 -0.04 2.70 2.83 2kg5A12 PRO 93 HA -0.00 0.02 0.48 -0.51 4.44 4.43 2kg5A12 PRO 93 HB2 -0.00 0.09 -0.08 -0.04 2.28 2.25 2kg5A12 PRO 93 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2kg5A12 PRO 93 HG2 0.00 0.05 0.05 -0.04 2.03 2.08 2kg5A12 PRO 93 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 2kg5A12 PRO 93 HD2 0.00 0.16 0.06 -0.04 3.68 3.86 2kg5A12 PRO 93 HD3 0.00 0.04 0.04 -0.04 3.65 3.69 2kg5A12 LYS 94 H -0.00 0.10 0.20 -0.55 8.42 8.17 2kg5A12 LYS 94 HA -0.00 0.14 0.75 -0.75 4.32 4.46 2kg5A12 LYS 94 HB2 -0.00 -0.02 0.17 -0.04 1.87 1.97 2kg5A12 LYS 94 HB3 -0.00 -0.00 -0.03 -0.04 1.79 1.71 2kg5A12 LYS 94 HG2 -0.00 0.05 -0.00 -0.04 1.46 1.47 2kg5A12 LYS 94 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 2kg5A12 LYS 94 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 2kg5A12 LYS 94 HD3 -0.00 0.00 -0.06 -0.04 1.68 1.58 2kg5A12 LYS 94 HE2 -0.00 0.04 0.05 -0.04 2.99 3.04 2kg5A12 LYS 94 HE3 -0.00 -0.02 0.14 -0.04 2.99 3.06 2kg5A12 SER 95 H -0.00 0.25 0.21 -0.55 8.46 8.37 2kg5A12 SER 95 HA -0.00 0.13 0.80 -0.75 4.49 4.66 2kg5A12 SER 95 HB2 -0.00 0.08 0.01 -0.04 3.95 4.00 2kg5A12 SER 95 HB3 -0.00 0.04 -0.10 -0.04 3.93 3.83 2kg5A12 ASP 96 H -0.00 0.15 0.15 -0.55 8.40 8.16 2kg5A12 ASP 96 HA -0.00 0.19 0.93 -0.75 4.63 5.00 2kg5A12 ASP 96 HB2 -0.00 0.08 0.11 -0.04 2.71 2.85 2kg5A12 ASP 96 HB3 -0.00 0.01 0.02 -0.04 2.70 2.68 2kg5A12 SER 97 H -0.00 0.13 0.19 -0.55 8.46 8.22 2kg5A12 SER 97 HA -0.00 0.22 0.85 -0.75 4.49 4.80 2kg5A12 SER 97 HB2 -0.00 0.03 0.07 -0.04 3.95 4.01 2kg5A12 SER 97 HB3 -0.00 -0.06 0.02 -0.04 3.93 3.85 2kg5A12 ALA 98 H -0.00 0.21 0.11 -0.55 8.40 8.17 2kg5A12 ALA 98 HA -0.00 0.18 0.88 -0.75 4.34 4.65 2kg5A12 ALA 98 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 2kg5A12 MET 99 H -0.00 -0.02 -0.28 -0.55 8.47 7.62 2kg5A12 MET 99 HA -0.00 -0.04 0.29 -0.75 4.52 4.02 2kg5A12 MET 99 HB2 -0.00 -0.04 -0.43 -0.04 2.15 1.64 2kg5A12 MET 99 HB3 -0.00 0.23 0.08 -0.04 2.03 2.29 2kg5A12 MET 99 HG2 -0.00 0.01 0.05 -0.04 2.63 2.65 2kg5A12 MET 99 HG3 -0.00 -0.05 0.09 -0.04 2.56 2.56 2kg5A12 MET 99 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.06 2kg5A12 GLU 100 H -0.00 0.04 0.05 -0.55 8.60 8.15 2kg5A12 GLU 100 HA -0.00 0.12 0.25 -0.75 4.29 3.90 2kg5A12 GLU 100 HB2 -0.00 0.00 0.11 -0.04 2.09 2.16 2kg5A12 GLU 100 HB3 -0.00 0.04 0.07 -0.04 1.99 2.07 2kg5A12 GLU 100 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.26 2kg5A12 GLU 100 HG3 -0.00 -0.00 0.03 -0.04 2.34 2.33