============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 1 1.000 14.876 -10.009 -0.573 -99.200 -91.000 TYR 14 0.840 4.465 -8.263 -7.710 -99.200 -91.000 HIS 39 0.900 18.055 9.679 -0.582 -99.200 -91.000 PHE 43 1.000 2.445 6.288 -2.196 -99.200 -91.000 HIS 46 0.900 2.299 -3.764 7.597 -99.200 -91.000 HIS 55 0.900 7.835 4.165 -9.721 -99.200 -91.000 TRP 64 1.040 -4.665 -0.959 -1.416 -99.200 -91.000 TRP6 64 1.020 -6.276 -2.680 -1.471 -99.200 -91.000 PHE 65 1.000 -3.806 6.142 -2.744 -99.200 -91.000 HIS 67 0.900 -9.760 -1.636 -6.738 -99.200 -91.000 HIS 73 0.900 -10.281 -3.468 8.583 -99.200 -91.000 PHE 81 1.000 -5.809 8.887 -0.234 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kumA9 PHE 1 HA 0.00 -0.08 0.21 -0.75 4.62 4.00 2kumA9 PHE 1 HB2 0.00 -0.01 0.04 -0.04 3.15 3.15 2kumA9 PHE 1 HB3 0.00 -0.02 0.09 -0.04 3.06 3.10 2kumA9 PHE 1 HD2 0.01 0.01 -0.07 -0.04 7.28 7.19 2kumA9 PHE 1 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 2kumA9 PHE 1 HZ 0.02 -0.05 -0.06 -0.04 7.32 7.18 2kumA9 LEU 2 H -0.28 0.23 0.08 -0.55 8.37 7.85 2kumA9 LEU 2 HA -0.25 0.05 0.45 -0.75 4.35 3.84 2kumA9 LEU 2 HB2 -0.05 0.13 -0.10 -0.04 1.64 1.57 2kumA9 LEU 2 HB3 -0.09 -0.03 -0.02 -0.04 1.64 1.46 2kumA9 LEU 2 HG -0.09 0.05 -0.38 -0.04 1.64 1.18 2kumA9 LEU 2 HD13 -0.05 -0.02 0.05 -0.04 0.93 0.86 2kumA9 LEU 2 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.74 2kumA9 LEU 3 H -0.23 0.13 0.06 -0.55 8.37 7.78 2kumA9 LEU 3 HA -0.18 0.20 0.80 -0.75 4.35 4.42 2kumA9 LEU 3 HB2 -0.11 -0.01 0.19 -0.04 1.64 1.66 2kumA9 LEU 3 HB3 -0.07 0.01 -0.02 -0.04 1.64 1.53 2kumA9 LEU 3 HG -0.06 -0.06 -0.03 -0.04 1.64 1.46 2kumA9 LEU 3 HD13 -0.10 0.02 -0.00 -0.04 0.93 0.81 2kumA9 LEU 3 HD23 -0.32 -0.02 -0.10 -0.04 0.89 0.41 2kumA9 PRO 4 HA -0.03 0.10 0.32 -0.51 4.44 4.32 2kumA9 PRO 4 HB2 -0.02 -0.01 -0.07 -0.04 2.28 2.14 2kumA9 PRO 4 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 2kumA9 PRO 4 HG2 -0.04 0.01 0.10 -0.04 2.03 2.05 2kumA9 PRO 4 HG3 -0.05 0.06 0.08 -0.04 2.03 2.08 2kumA9 PRO 4 HD2 -0.07 0.14 0.26 -0.04 3.68 3.97 2kumA9 PRO 4 HD3 -0.12 0.51 0.52 -0.04 3.65 4.53 2kumA9 PRO 5 HA 0.11 -0.03 0.36 -0.51 4.44 4.38 2kumA9 PRO 5 HB2 0.05 0.02 0.06 -0.04 2.28 2.37 2kumA9 PRO 5 HB3 0.11 0.04 0.03 -0.04 2.02 2.16 2kumA9 PRO 5 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 2kumA9 PRO 5 HG3 0.00 0.13 0.09 -0.04 2.03 2.21 2kumA9 PRO 5 HD2 -0.00 0.10 0.17 -0.04 3.68 3.90 2kumA9 PRO 5 HD3 -0.01 0.16 0.21 -0.04 3.65 3.97 2kumA9 SER 6 H 0.10 0.12 0.12 -0.55 8.46 8.25 2kumA9 SER 6 HA -0.08 -0.04 0.27 -0.75 4.49 3.89 2kumA9 SER 6 HB2 -0.01 0.28 -0.02 -0.04 3.95 4.15 2kumA9 SER 6 HB3 -0.05 -0.03 0.14 -0.04 3.93 3.95 2kumA9 THR 7 H 0.00 0.46 -0.58 -0.55 8.28 7.61 2kumA9 THR 7 HA -0.02 0.19 0.78 -0.75 4.39 4.59 2kumA9 THR 7 HB -0.02 0.05 0.08 -0.04 4.32 4.39 2kumA9 THR 7 HG23 -0.02 -0.02 0.02 -0.04 1.22 1.16 2kumA9 ALA 8 H -0.02 0.22 -0.44 -0.55 8.40 7.61 2kumA9 ALA 8 HA -0.01 0.16 0.52 -0.75 4.34 4.25 2kumA9 ALA 8 HB3 -0.00 -0.01 -0.03 -0.04 1.41 1.33 2kumA9 CYS 9 H -0.01 0.41 -0.13 -0.55 8.50 8.23 2kumA9 CYS 9 HA 0.00 0.17 0.45 -0.75 4.58 4.45 2kumA9 CYS 9 HB2 0.01 0.05 -0.07 -0.04 2.97 2.91 2kumA9 CYS 9 HB3 0.01 0.02 0.09 -0.04 2.97 3.05 2kumA9 CYS 10 H 0.02 0.17 -0.25 -0.55 8.50 7.89 2kumA9 CYS 10 HA 0.04 0.01 0.41 -0.75 4.58 4.29 2kumA9 CYS 10 HB2 0.05 -0.01 0.02 -0.04 2.97 2.99 2kumA9 CYS 10 HB3 0.06 0.33 0.05 -0.04 2.97 3.37 2kumA9 THR 11 H 0.07 0.19 0.24 -0.55 8.28 8.23 2kumA9 THR 11 HA 0.06 0.20 0.75 -0.75 4.39 4.65 2kumA9 THR 11 HB 0.06 -0.01 0.05 -0.04 4.32 4.38 2kumA9 THR 11 HG23 0.05 0.02 -0.03 -0.04 1.22 1.22 2kumA9 GLN 12 H 0.10 -0.02 -0.01 -0.55 8.47 8.00 2kumA9 GLN 12 HA 0.07 0.24 0.86 -0.75 4.36 4.78 2kumA9 GLN 12 HB2 0.12 0.03 -0.06 -0.04 2.15 2.20 2kumA9 GLN 12 HB3 0.09 0.07 0.00 -0.04 2.02 2.14 2kumA9 GLN 12 HG2 0.41 0.07 -0.04 -0.04 2.40 2.80 2kumA9 GLN 12 HG3 0.22 -0.11 0.04 -0.04 2.39 2.49 2kumA9 GLN 12 HE21 0.10 -0.17 0.13 -0.04 6.97 6.98 2kumA9 GLN 12 HE22 0.07 -0.01 -0.00 -0.04 7.69 7.71 2kumA9 LEU 13 H 0.06 0.27 0.07 -0.55 8.37 8.23 2kumA9 LEU 13 HA 0.11 0.16 0.77 -0.75 4.35 4.63 2kumA9 LEU 13 HB2 0.05 0.04 -0.06 -0.04 1.64 1.63 2kumA9 LEU 13 HB3 0.10 -0.13 -0.12 -0.04 1.64 1.45 2kumA9 LEU 13 HG 0.08 0.01 -0.70 -0.04 1.64 0.99 2kumA9 LEU 13 HD13 0.15 -0.00 -0.14 -0.04 0.93 0.89 2kumA9 LEU 13 HD23 0.10 0.02 -0.42 -0.04 0.89 0.56 2kumA9 TYR 14 H 0.19 0.84 0.34 -0.55 8.29 9.10 2kumA9 TYR 14 HA 0.01 0.11 0.54 -0.75 4.56 4.47 2kumA9 TYR 14 HB2 0.01 -0.04 0.14 -0.04 3.06 3.12 2kumA9 TYR 14 HB3 -0.00 0.00 0.10 -0.04 2.98 3.04 2kumA9 TYR 14 HD2 -0.01 0.12 -0.05 -0.04 7.15 7.16 2kumA9 TYR 14 HE2 -0.02 0.08 -0.14 -0.04 6.85 6.73 2kumA9 ARG 15 H 0.13 0.10 0.10 -0.55 8.46 8.23 2kumA9 ARG 15 HA 0.04 -0.09 0.36 -0.75 4.34 3.90 2kumA9 ARG 15 HB2 -0.09 0.31 -0.29 -0.04 1.90 1.79 2kumA9 ARG 15 HB3 -0.06 -0.01 0.03 -0.04 1.80 1.72 2kumA9 ARG 15 HG2 -0.03 -0.02 -0.00 -0.04 1.67 1.58 2kumA9 ARG 15 HG3 0.01 -0.11 -0.28 -0.04 1.67 1.25 2kumA9 ARG 15 HD2 -0.08 -0.02 -0.05 -0.04 3.22 3.03 2kumA9 ARG 15 HD3 -0.04 0.11 -0.12 -0.04 3.22 3.12 2kumA9 LYS 16 H -0.38 0.26 -0.94 -0.55 8.42 6.80 2kumA9 LYS 16 HA -0.10 0.14 0.65 -0.75 4.32 4.25 2kumA9 LYS 16 HB2 -0.82 -0.06 -0.00 -0.04 1.87 0.95 2kumA9 LYS 16 HB3 -0.15 0.05 0.09 -0.04 1.79 1.73 2kumA9 LYS 16 HG2 -0.20 -0.01 0.02 -0.04 1.46 1.22 2kumA9 LYS 16 HG3 -0.49 0.20 0.11 -0.04 1.46 1.24 2kumA9 LYS 16 HD2 -0.39 -0.03 0.03 -0.04 1.69 1.26 2kumA9 LYS 16 HD3 -0.16 -0.02 0.03 -0.04 1.68 1.50 2kumA9 LYS 16 HE2 -0.12 -0.03 0.02 -0.04 2.99 2.83 2kumA9 LYS 16 HE3 -0.14 -0.01 0.03 -0.04 2.99 2.83 2kumA9 PRO 17 HA 0.04 -0.03 0.50 -0.51 4.44 4.43 2kumA9 PRO 17 HB2 0.03 0.03 -0.06 -0.04 2.28 2.23 2kumA9 PRO 17 HB3 0.03 0.01 0.06 -0.04 2.02 2.08 2kumA9 PRO 17 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 2kumA9 PRO 17 HG3 0.01 0.01 0.07 -0.04 2.03 2.09 2kumA9 PRO 17 HD2 -0.02 0.10 0.20 -0.04 3.68 3.93 2kumA9 PRO 17 HD3 -0.02 0.20 0.24 -0.04 3.65 4.03 2kumA9 LEU 18 H -0.01 0.10 0.10 -0.55 8.37 8.02 2kumA9 LEU 18 HA 0.02 0.13 0.58 -0.75 4.35 4.33 2kumA9 LEU 18 HB2 -0.21 -0.00 0.04 -0.04 1.64 1.43 2kumA9 LEU 18 HB3 -0.19 0.03 -0.06 -0.04 1.64 1.37 2kumA9 LEU 18 HG -0.06 0.02 -0.07 -0.04 1.64 1.48 2kumA9 LEU 18 HD13 -0.27 0.00 -0.07 -0.04 0.93 0.55 2kumA9 LEU 18 HD23 -0.25 0.01 -0.12 -0.04 0.89 0.49 2kumA9 SER 19 H -0.03 0.16 0.13 -0.55 8.46 8.17 2kumA9 SER 19 HA -0.02 0.09 0.45 -0.75 4.49 4.26 2kumA9 SER 19 HB2 -0.05 -0.05 0.15 -0.04 3.95 3.96 2kumA9 SER 19 HB3 -0.02 -0.02 0.08 -0.04 3.93 3.93 2kumA9 ASP 20 H -0.03 0.20 0.21 -0.55 8.40 8.23 2kumA9 ASP 20 HA -0.06 0.12 0.23 -0.75 4.63 4.18 2kumA9 ASP 20 HB2 -0.03 0.07 0.07 -0.04 2.71 2.78 2kumA9 ASP 20 HB3 -0.04 0.06 0.13 -0.04 2.70 2.82 2kumA9 LYS 21 H -0.03 0.04 -0.28 -0.55 8.42 7.59 2kumA9 LYS 21 HA -0.01 0.16 0.45 -0.75 4.32 4.17 2kumA9 LYS 21 HB2 -0.02 -0.06 0.03 -0.04 1.87 1.78 2kumA9 LYS 21 HB3 -0.02 0.08 -0.01 -0.04 1.79 1.81 2kumA9 LYS 21 HG2 -0.01 -0.10 0.03 -0.04 1.46 1.34 2kumA9 LYS 21 HG3 -0.01 0.05 0.01 -0.04 1.46 1.47 2kumA9 LYS 21 HD2 -0.01 0.05 0.01 -0.04 1.69 1.70 2kumA9 LYS 21 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.58 2kumA9 LYS 21 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2kumA9 LYS 21 HE3 -0.00 0.05 -0.02 -0.04 2.99 2.98 2kumA9 LEU 22 H -0.06 0.08 -0.17 -0.55 8.37 7.68 2kumA9 LEU 22 HA -0.06 0.16 0.64 -0.75 4.35 4.34 2kumA9 LEU 22 HB2 -0.10 0.02 0.03 -0.04 1.64 1.55 2kumA9 LEU 22 HB3 -0.07 -0.01 0.06 -0.04 1.64 1.58 2kumA9 LEU 22 HG -0.10 0.21 0.11 -0.04 1.64 1.82 2kumA9 LEU 22 HD13 -0.19 -0.01 -0.28 -0.04 0.93 0.41 2kumA9 LEU 22 HD23 -0.10 -0.03 0.03 -0.04 0.89 0.76 2kumA9 LEU 23 H -0.11 0.36 -0.33 -0.55 8.37 7.75 2kumA9 LEU 23 HA -0.37 0.01 0.20 -0.75 4.35 3.43 2kumA9 LEU 23 HB2 -0.22 0.12 -0.30 -0.04 1.64 1.20 2kumA9 LEU 23 HB3 -0.12 0.08 0.01 -0.04 1.64 1.56 2kumA9 LEU 23 HG -1.20 0.03 -0.10 -0.04 1.64 0.33 2kumA9 LEU 23 HD13 -0.96 -0.03 -0.03 -0.04 0.93 -0.12 2kumA9 LEU 23 HD23 -0.08 0.02 -0.08 -0.04 0.89 0.71 2kumA9 ARG 24 H -0.01 0.37 -0.37 -0.55 8.46 7.90 2kumA9 ARG 24 HA 0.31 0.03 0.39 -0.75 4.34 4.32 2kumA9 ARG 24 HB2 0.09 -0.05 0.17 -0.04 1.90 2.07 2kumA9 ARG 24 HB3 0.09 0.03 0.14 -0.04 1.80 2.02 2kumA9 ARG 24 HG2 0.01 0.20 0.10 -0.04 1.67 1.94 2kumA9 ARG 24 HG3 0.03 -0.01 -0.19 -0.04 1.67 1.47 2kumA9 ARG 24 HD2 0.03 -0.05 0.05 -0.04 3.22 3.21 2kumA9 ARG 24 HD3 0.01 -0.01 0.05 -0.04 3.22 3.23 2kumA9 LYS 25 H -0.01 0.32 -0.79 -0.55 8.42 7.39 2kumA9 LYS 25 HA 0.05 0.20 0.79 -0.75 4.32 4.61 2kumA9 LYS 25 HB2 -0.04 0.16 0.09 -0.04 1.87 2.04 2kumA9 LYS 25 HB3 -0.02 -0.14 0.19 -0.04 1.79 1.79 2kumA9 LYS 25 HG2 -0.00 0.02 -0.03 -0.04 1.46 1.41 2kumA9 LYS 25 HG3 0.00 0.01 -0.16 -0.04 1.46 1.27 2kumA9 LYS 25 HD2 -0.03 -0.05 0.01 -0.04 1.69 1.59 2kumA9 LYS 25 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 2kumA9 LYS 25 HE2 -0.03 0.20 0.13 -0.04 2.99 3.24 2kumA9 LYS 25 HE3 -0.05 0.00 0.08 -0.04 2.99 2.98 2kumA9 VAL 26 H 0.05 0.47 -0.29 -0.55 8.24 7.91 2kumA9 VAL 26 HA 0.01 -0.02 0.75 -0.75 4.13 4.12 2kumA9 VAL 26 HB -0.00 0.11 0.17 -0.04 2.12 2.36 2kumA9 VAL 26 HG13 0.03 -0.04 -0.21 -0.04 0.97 0.71 2kumA9 VAL 26 HG23 -0.41 -0.02 -0.00 -0.04 0.95 0.48 2kumA9 ILE 27 H 0.10 0.28 0.30 -0.55 8.25 8.38 2kumA9 ILE 27 HA 0.23 0.10 0.31 -0.75 4.18 4.06 2kumA9 ILE 27 HB 0.18 -0.02 0.05 -0.04 1.89 2.06 2kumA9 ILE 27 HG12 0.05 0.06 0.10 -0.04 1.49 1.66 2kumA9 ILE 27 HG13 0.18 -0.00 -0.18 -0.04 1.21 1.18 2kumA9 ILE 27 HG23 0.06 0.04 -0.01 -0.04 0.93 0.97 2kumA9 ILE 27 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.77 2kumA9 GLN 28 H 0.21 0.35 -0.00 -0.55 8.47 8.48 2kumA9 GLN 28 HA 0.17 0.18 0.62 -0.75 4.36 4.58 2kumA9 GLN 28 HB2 0.26 -0.02 -0.12 -0.04 2.15 2.23 2kumA9 GLN 28 HB3 0.12 -0.03 -0.08 -0.04 2.02 1.99 2kumA9 GLN 28 HG2 0.15 0.27 -0.25 -0.04 2.40 2.52 2kumA9 GLN 28 HG3 0.11 -0.05 -0.10 -0.04 2.39 2.30 2kumA9 GLN 28 HE21 0.07 0.07 -0.05 -0.04 6.97 7.02 2kumA9 GLN 28 HE22 0.05 -0.10 -0.13 -0.04 7.69 7.46 2kumA9 VAL 29 H 0.16 0.23 0.16 -0.55 8.24 8.24 2kumA9 VAL 29 HA 0.18 0.09 1.06 -0.75 4.13 4.72 2kumA9 VAL 29 HB 0.35 0.04 -0.04 -0.04 2.12 2.42 2kumA9 VAL 29 HG13 0.20 -0.00 0.08 -0.04 0.97 1.20 2kumA9 VAL 29 HG23 0.28 0.00 -0.21 -0.04 0.95 0.98 2kumA9 GLU 30 H 0.09 0.77 0.32 -0.55 8.60 9.23 2kumA9 GLU 30 HA 0.00 0.16 1.00 -0.75 4.29 4.70 2kumA9 GLU 30 HB2 -0.05 0.03 -0.04 -0.04 2.09 1.99 2kumA9 GLU 30 HB3 -0.06 0.01 -0.09 -0.04 1.99 1.81 2kumA9 GLU 30 HG2 0.05 0.22 0.02 -0.04 2.34 2.58 2kumA9 GLU 30 HG3 -0.01 -0.05 -0.02 -0.04 2.34 2.22 2kumA9 LEU 31 H -0.07 0.19 0.15 -0.55 8.37 8.10 2kumA9 LEU 31 HA -0.41 0.13 0.84 -0.75 4.35 4.16 2kumA9 LEU 31 HB2 -0.30 0.01 0.03 -0.04 1.64 1.34 2kumA9 LEU 31 HB3 -0.13 -0.01 0.20 -0.04 1.64 1.66 2kumA9 LEU 31 HG -0.22 -0.08 -0.35 -0.04 1.64 0.95 2kumA9 LEU 31 HD13 -1.01 0.03 -0.12 -0.04 0.93 -0.21 2kumA9 LEU 31 HD23 -0.10 0.00 -0.03 -0.04 0.89 0.72 2kumA9 GLN 32 H -0.18 0.58 0.42 -0.55 8.47 8.74 2kumA9 GLN 32 HA -0.08 0.04 0.85 -0.75 4.36 4.41 2kumA9 GLN 32 HB2 -0.04 -0.01 0.16 -0.04 2.15 2.22 2kumA9 GLN 32 HB3 -0.06 -0.02 0.40 -0.04 2.02 2.30 2kumA9 GLN 32 HG2 -0.04 0.38 -0.04 -0.04 2.40 2.67 2kumA9 GLN 32 HG3 -0.03 0.04 0.12 -0.04 2.39 2.48 2kumA9 GLN 32 HE21 0.00 0.23 -0.14 -0.04 6.97 7.02 2kumA9 GLN 32 HE22 0.02 0.14 -0.28 -0.04 7.69 7.53 2kumA9 GLU 33 H -0.07 0.11 0.25 -0.55 8.60 8.34 2kumA9 GLU 33 HA -0.09 0.12 0.50 -0.75 4.29 4.07 2kumA9 GLU 33 HB2 -0.05 -0.16 0.25 -0.04 2.09 2.09 2kumA9 GLU 33 HB3 -0.05 -0.04 0.12 -0.04 1.99 1.97 2kumA9 GLU 33 HG2 -0.06 0.04 0.02 -0.04 2.34 2.29 2kumA9 GLU 33 HG3 -0.08 0.16 0.06 -0.04 2.34 2.44 2kumA9 ALA 34 H -0.07 0.18 0.12 -0.55 8.40 8.09 2kumA9 ALA 34 HA -0.14 -0.06 0.05 -0.75 4.34 3.44 2kumA9 ALA 34 HB3 -0.12 0.03 0.09 -0.04 1.41 1.37 2kumA9 ASP 35 H -0.07 -0.19 -0.45 -0.55 8.40 7.14 2kumA9 ASP 35 HA 0.02 0.13 0.33 -0.75 4.63 4.35 2kumA9 ASP 35 HB2 -0.09 0.11 -0.28 -0.04 2.71 2.40 2kumA9 ASP 35 HB3 -0.01 -0.05 -0.07 -0.04 2.70 2.53 2kumA9 GLY 36 H -0.03 0.11 -0.09 -0.55 8.43 7.88 2kumA9 GLY 36 HA2 -0.00 0.22 0.71 -0.51 4.01 4.43 2kumA9 GLY 36 HA3 -0.02 -0.09 0.43 -0.51 4.01 3.82 2kumA9 ASP 37 H -0.02 0.06 0.21 -0.55 8.40 8.10 2kumA9 ASP 37 HA -0.00 0.17 0.63 -0.75 4.63 4.67 2kumA9 ASP 37 HB2 -0.02 -0.03 0.12 -0.04 2.71 2.74 2kumA9 ASP 37 HB3 -0.01 0.05 0.09 -0.04 2.70 2.79 2kumA9 CYS 38 H -0.00 0.01 -0.16 -0.55 8.50 7.80 2kumA9 CYS 38 HA 0.04 0.16 0.30 -0.75 4.58 4.32 2kumA9 CYS 38 HB2 0.01 0.02 -0.33 -0.04 2.97 2.63 2kumA9 CYS 38 HB3 0.01 0.06 -0.15 -0.04 2.97 2.85 2kumA9 HIS 39 H 0.11 0.18 -0.06 -0.55 8.41 8.09 2kumA9 HIS 39 HA 0.00 0.23 0.48 -0.75 4.63 4.58 2kumA9 HIS 39 HB2 0.01 -0.03 -0.01 -0.04 3.26 3.19 2kumA9 HIS 39 HB3 0.01 -0.03 0.19 -0.04 3.20 3.32 2kumA9 HIS 39 HD2 0.02 -0.04 0.05 -0.04 6.97 6.94 2kumA9 HIS 39 HE1 0.01 -0.06 0.02 -0.04 7.75 7.68 2kumA9 LEU 40 H -0.07 0.40 -0.29 -0.55 8.37 7.86 2kumA9 LEU 40 HA -0.06 -0.03 0.29 -0.75 4.35 3.80 2kumA9 LEU 40 HB2 0.06 0.27 0.00 -0.04 1.64 1.93 2kumA9 LEU 40 HB3 0.03 -0.05 -0.20 -0.04 1.64 1.38 2kumA9 LEU 40 HG 0.04 -0.06 0.05 -0.04 1.64 1.63 2kumA9 LEU 40 HD13 0.06 0.01 -0.02 -0.04 0.93 0.94 2kumA9 LEU 40 HD23 0.05 0.05 -0.32 -0.04 0.89 0.62 2kumA9 GLN 41 H -0.04 0.12 0.06 -0.55 8.47 8.07 2kumA9 GLN 41 HA -0.06 0.42 0.48 -0.75 4.36 4.44 2kumA9 GLN 41 HB2 -0.05 -0.16 0.09 -0.04 2.15 1.99 2kumA9 GLN 41 HB3 -0.02 -0.00 0.16 -0.04 2.02 2.11 2kumA9 GLN 41 HG2 0.01 -0.04 -0.23 -0.04 2.40 2.10 2kumA9 GLN 41 HG3 -0.09 0.12 0.02 -0.04 2.39 2.41 2kumA9 GLN 41 HE21 -0.04 -0.08 0.03 -0.04 6.97 6.84 2kumA9 GLN 41 HE22 0.03 0.04 -0.00 -0.04 7.69 7.71 2kumA9 ALA 42 H -0.07 0.75 0.37 -0.55 8.40 8.89 2kumA9 ALA 42 HA 0.06 0.08 0.75 -0.75 4.34 4.47 2kumA9 ALA 42 HB3 0.04 0.01 -0.12 -0.04 1.41 1.30 2kumA9 PHE 43 H 0.23 0.35 0.10 -0.55 8.34 8.46 2kumA9 PHE 43 HA 0.02 0.12 1.01 -0.75 4.62 5.02 2kumA9 PHE 43 HB2 -0.01 0.02 -0.01 -0.04 3.15 3.10 2kumA9 PHE 43 HB3 -0.01 -0.01 -0.02 -0.04 3.06 2.98 2kumA9 PHE 43 HD2 0.03 -0.03 -0.08 -0.04 7.28 7.17 2kumA9 PHE 43 HE2 0.16 0.00 -0.08 -0.04 7.38 7.42 2kumA9 PHE 43 HZ 0.15 0.02 -0.06 -0.04 7.32 7.38 2kumA9 VAL 44 H 0.01 0.59 0.32 -0.55 8.24 8.61 2kumA9 VAL 44 HA 0.05 0.10 0.93 -0.75 4.13 4.46 2kumA9 VAL 44 HB 0.02 0.04 0.09 -0.04 2.12 2.22 2kumA9 VAL 44 HG13 0.03 -0.01 -0.33 -0.04 0.97 0.61 2kumA9 VAL 44 HG23 0.02 -0.00 -0.15 -0.04 0.95 0.78 2kumA9 LEU 45 H 0.00 0.77 0.42 -0.55 8.37 9.01 2kumA9 LEU 45 HA 0.08 0.13 0.99 -0.75 4.35 4.79 2kumA9 LEU 45 HB2 -0.13 -0.05 0.21 -0.04 1.64 1.63 2kumA9 LEU 45 HB3 -0.17 0.06 0.01 -0.04 1.64 1.50 2kumA9 LEU 45 HG -0.06 0.02 -0.11 -0.04 1.64 1.45 2kumA9 LEU 45 HD13 -0.53 -0.00 -0.06 -0.04 0.93 0.30 2kumA9 LEU 45 HD23 0.09 0.02 -0.09 -0.04 0.89 0.87 2kumA9 HIS 46 H 0.17 0.72 0.35 -0.55 8.41 9.10 2kumA9 HIS 46 HA -0.01 0.04 0.61 -0.75 4.63 4.51 2kumA9 HIS 46 HB2 0.03 -0.06 -0.09 -0.04 3.26 3.10 2kumA9 HIS 46 HB3 0.05 -0.02 0.08 -0.04 3.20 3.27 2kumA9 HIS 46 HD2 0.04 -0.02 -0.16 -0.04 6.97 6.78 2kumA9 HIS 46 HE1 -0.00 -0.08 -0.07 -0.04 7.75 7.55 2kumA9 LEU 47 H -0.14 0.39 0.26 -0.55 8.37 8.33 2kumA9 LEU 47 HA -0.07 0.14 1.05 -0.75 4.35 4.71 2kumA9 LEU 47 HB2 -0.13 0.17 0.24 -0.04 1.64 1.88 2kumA9 LEU 47 HB3 -0.10 -0.00 0.11 -0.04 1.64 1.61 2kumA9 LEU 47 HG -0.11 -0.02 -0.16 -0.04 1.64 1.30 2kumA9 LEU 47 HD13 -0.14 -0.01 -0.03 -0.04 0.93 0.71 2kumA9 LEU 47 HD23 -0.13 -0.00 -0.10 -0.04 0.89 0.61 2kumA9 ALA 48 H -0.07 0.46 0.28 -0.55 8.40 8.51 2kumA9 ALA 48 HA -0.12 0.09 0.29 -0.75 4.34 3.85 2kumA9 ALA 48 HB3 -0.04 0.01 0.17 -0.04 1.41 1.52 2kumA9 GLN 49 H -0.14 -0.02 -1.19 -0.55 8.47 6.57 2kumA9 GLN 49 HA -0.07 0.20 0.87 -0.75 4.36 4.61 2kumA9 GLN 49 HB2 -0.08 -0.07 0.03 -0.04 2.15 1.99 2kumA9 GLN 49 HB3 -0.06 0.01 -0.00 -0.04 2.02 1.93 2kumA9 GLN 49 HG2 -0.04 0.00 -0.06 -0.04 2.40 2.26 2kumA9 GLN 49 HG3 -0.05 0.18 -0.39 -0.04 2.39 2.09 2kumA9 GLN 49 HE21 -0.04 0.00 -0.02 -0.04 6.97 6.87 2kumA9 GLN 49 HE22 -0.04 0.02 -0.05 -0.04 7.69 7.58 2kumA9 ARG 50 H -0.12 0.07 0.12 -0.55 8.46 7.97 2kumA9 ARG 50 HA -0.09 0.14 0.54 -0.75 4.34 4.18 2kumA9 ARG 50 HB2 -0.06 0.04 0.07 -0.04 1.90 1.91 2kumA9 ARG 50 HB3 -0.06 0.16 0.07 -0.04 1.80 1.93 2kumA9 ARG 50 HG2 -0.05 0.04 -0.12 -0.04 1.67 1.50 2kumA9 ARG 50 HG3 -0.07 -0.12 -0.42 -0.04 1.67 1.02 2kumA9 ARG 50 HD2 -0.09 -0.10 -0.09 -0.04 3.22 2.89 2kumA9 ARG 50 HD3 -0.08 0.08 -0.23 -0.04 3.22 2.95 2kumA9 SER 51 H -0.04 0.25 0.15 -0.55 8.46 8.27 2kumA9 SER 51 HA -0.03 0.25 0.99 -0.75 4.49 4.95 2kumA9 SER 51 HB2 0.02 0.02 -0.01 -0.04 3.95 3.93 2kumA9 SER 51 HB3 0.05 0.00 -0.14 -0.04 3.93 3.81 2kumA9 ILE 52 H -0.05 0.68 0.40 -0.55 8.25 8.74 2kumA9 ILE 52 HA -0.07 0.18 0.95 -0.75 4.18 4.49 2kumA9 ILE 52 HB -0.14 -0.03 0.13 -0.04 1.89 1.81 2kumA9 ILE 52 HG12 -0.19 0.06 -0.10 -0.04 1.49 1.21 2kumA9 ILE 52 HG13 -0.14 0.03 -0.17 -0.04 1.21 0.89 2kumA9 ILE 52 HG23 -0.23 0.00 -0.11 -0.04 0.93 0.55 2kumA9 ILE 52 HD13 -0.26 -0.00 -0.06 -0.04 0.88 0.51 2kumA9 CYS 53 H 0.02 0.18 0.13 -0.55 8.50 8.29 2kumA9 CYS 53 HA 0.04 0.09 0.52 -0.75 4.58 4.48 2kumA9 CYS 53 HB2 0.08 -0.01 0.17 -0.04 2.97 3.17 2kumA9 CYS 53 HB3 0.07 0.09 0.01 -0.04 2.97 3.09 2kumA9 ILE 54 H 0.08 0.33 0.10 -0.55 8.25 8.21 2kumA9 ILE 54 HA 0.12 -0.06 0.98 -0.75 4.18 4.46 2kumA9 ILE 54 HB 0.08 0.48 0.19 -0.04 1.89 2.60 2kumA9 ILE 54 HG12 0.10 -0.04 -0.11 -0.04 1.49 1.40 2kumA9 ILE 54 HG13 0.04 -0.07 -0.44 -0.04 1.21 0.69 2kumA9 ILE 54 HG23 0.06 -0.02 -0.15 -0.04 0.93 0.77 2kumA9 ILE 54 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.67 2kumA9 HIS 55 H 0.18 0.06 0.12 -0.55 8.41 8.23 2kumA9 HIS 55 HA 0.08 0.19 0.59 -0.75 4.63 4.75 2kumA9 HIS 55 HB2 0.04 0.00 0.07 -0.04 3.26 3.34 2kumA9 HIS 55 HB3 0.03 0.04 0.02 -0.04 3.20 3.25 2kumA9 HIS 55 HD2 0.04 0.07 0.05 -0.04 6.97 7.09 2kumA9 HIS 55 HE1 0.03 0.03 0.05 -0.04 7.75 7.80 2kumA9 PRO 56 HA 0.21 0.02 0.33 -0.51 4.44 4.49 2kumA9 PRO 56 HB2 -0.04 0.05 -0.04 -0.04 2.28 2.21 2kumA9 PRO 56 HB3 0.33 0.02 0.01 -0.04 2.02 2.35 2kumA9 PRO 56 HG2 -0.44 0.01 0.08 -0.04 2.03 1.64 2kumA9 PRO 56 HG3 -0.04 0.07 -0.05 -0.04 2.03 1.97 2kumA9 PRO 56 HD2 -0.31 0.14 0.27 -0.04 3.68 3.74 2kumA9 PRO 56 HD3 0.03 0.07 0.17 -0.04 3.65 3.88 2kumA9 GLN 57 H -0.56 0.15 -0.22 -0.55 8.47 7.29 2kumA9 GLN 57 HA -0.03 -0.05 0.81 -0.75 4.36 4.34 2kumA9 GLN 57 HB2 0.18 -0.01 0.16 -0.04 2.15 2.44 2kumA9 GLN 57 HB3 0.11 0.11 0.11 -0.04 2.02 2.31 2kumA9 GLN 57 HG2 0.06 0.06 0.05 -0.04 2.40 2.53 2kumA9 GLN 57 HG3 0.02 -0.03 0.07 -0.04 2.39 2.41 2kumA9 GLN 57 HE21 -0.02 0.00 -0.24 -0.04 6.97 6.67 2kumA9 GLN 57 HE22 -0.00 0.01 -0.15 -0.04 7.69 7.51 2kumA9 ASN 58 H -0.04 0.38 -0.03 -0.55 8.53 8.29 2kumA9 ASN 58 HA 0.05 0.22 0.55 -0.75 4.76 4.83 2kumA9 ASN 58 HB2 0.08 0.43 -0.14 -0.04 2.88 3.21 2kumA9 ASN 58 HB3 0.01 -0.23 0.03 -0.04 2.79 2.56 2kumA9 ASN 58 HD21 0.02 -0.33 -0.13 -0.04 7.03 6.55 2kumA9 ASN 58 HD22 0.02 0.65 -0.02 -0.04 7.74 8.35 2kumA9 PRO 59 HA -0.01 0.03 0.32 -0.51 4.44 4.27 2kumA9 PRO 59 HB2 0.01 0.04 0.02 -0.04 2.28 2.31 2kumA9 PRO 59 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 2kumA9 PRO 59 HG2 0.01 0.09 0.08 -0.04 2.03 2.17 2kumA9 PRO 59 HG3 0.01 0.11 0.06 -0.04 2.03 2.17 2kumA9 PRO 59 HD2 0.01 0.16 0.18 -0.04 3.68 3.99 2kumA9 PRO 59 HD3 0.02 0.25 0.13 -0.04 3.65 4.00 2kumA9 SER 60 H -0.00 0.18 -0.45 -0.55 8.46 7.65 2kumA9 SER 60 HA 0.04 0.07 0.30 -0.75 4.49 4.15 2kumA9 SER 60 HB2 -0.02 0.01 -0.01 -0.04 3.95 3.88 2kumA9 SER 60 HB3 0.02 -0.02 0.05 -0.04 3.93 3.93 2kumA9 LEU 61 H -0.09 0.49 -0.23 -0.55 8.37 8.00 2kumA9 LEU 61 HA -0.13 0.12 0.44 -0.75 4.35 4.02 2kumA9 LEU 61 HB2 -0.15 0.05 0.08 -0.04 1.64 1.58 2kumA9 LEU 61 HB3 -0.41 0.03 0.09 -0.04 1.64 1.31 2kumA9 LEU 61 HG -0.23 0.01 -0.04 -0.04 1.64 1.34 2kumA9 LEU 61 HD13 -0.66 -0.02 -0.10 -0.04 0.93 0.11 2kumA9 LEU 61 HD23 0.03 0.01 -0.13 -0.04 0.89 0.76 2kumA9 SER 62 H -0.21 0.29 0.03 -0.55 8.46 8.02 2kumA9 SER 62 HA -0.20 0.07 0.45 -0.75 4.49 4.06 2kumA9 SER 62 HB2 -0.01 0.09 0.16 -0.04 3.95 4.16 2kumA9 SER 62 HB3 -0.03 0.09 0.19 -0.04 3.93 4.14 2kumA9 GLN 63 H -0.06 0.65 -0.07 -0.55 8.47 8.44 2kumA9 GLN 63 HA -0.14 0.03 0.45 -0.75 4.36 3.96 2kumA9 GLN 63 HB2 0.04 0.08 0.07 -0.04 2.15 2.30 2kumA9 GLN 63 HB3 -0.09 -0.02 0.02 -0.04 2.02 1.89 2kumA9 GLN 63 HG2 -0.05 -0.02 0.04 -0.04 2.40 2.33 2kumA9 GLN 63 HG3 -0.02 0.02 0.10 -0.04 2.39 2.45 2kumA9 GLN 63 HE21 0.03 -0.00 -0.04 -0.04 6.97 6.92 2kumA9 GLN 63 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2kumA9 TRP 64 H 0.03 0.19 -0.66 -0.55 7.97 6.99 2kumA9 TRP 64 HA 0.02 0.01 0.48 -0.75 4.62 4.37 2kumA9 TRP 64 HB2 -0.11 0.18 0.19 -0.04 3.23 3.45 2kumA9 TRP 64 HB3 -0.33 0.13 0.17 -0.04 3.23 3.16 2kumA9 TRP 64 HD1 -0.11 -0.03 -0.11 -0.04 7.22 6.93 2kumA9 TRP 64 HE1 0.01 0.04 -0.16 -0.04 10.20 10.05 2kumA9 TRP 64 HE3 0.12 -0.02 -0.02 -0.04 7.59 7.63 2kumA9 TRP 64 HZ2 0.02 0.35 0.06 -0.04 7.44 7.84 2kumA9 TRP 64 HZ3 0.01 -0.03 -0.19 -0.04 7.13 6.88 2kumA9 TRP 64 HH2 0.02 -0.02 -0.14 -0.04 7.19 7.01 2kumA9 PHE 65 H -0.35 0.43 -0.20 -0.55 8.34 7.66 2kumA9 PHE 65 HA -0.44 0.03 0.39 -0.75 4.62 3.84 2kumA9 PHE 65 HB2 -0.14 0.19 0.19 -0.04 3.15 3.36 2kumA9 PHE 65 HB3 -0.27 -0.05 -0.01 -0.04 3.06 2.70 2kumA9 PHE 65 HD2 -0.37 -0.01 0.04 -0.04 7.28 6.90 2kumA9 PHE 65 HE2 -0.20 -0.04 -0.08 -0.04 7.38 7.02 2kumA9 PHE 65 HZ -0.26 -0.02 -0.07 -0.04 7.32 6.93 2kumA9 GLU 66 H -0.03 0.31 -0.23 -0.55 8.60 8.10 2kumA9 GLU 66 HA -0.04 0.04 0.36 -0.75 4.29 3.90 2kumA9 GLU 66 HB2 -0.28 0.13 0.11 -0.04 2.09 2.01 2kumA9 GLU 66 HB3 -0.08 -0.01 0.03 -0.04 1.99 1.88 2kumA9 GLU 66 HG2 -0.01 0.11 0.10 -0.04 2.34 2.50 2kumA9 GLU 66 HG3 -0.07 -0.02 0.02 -0.04 2.34 2.23 2kumA9 HIS 67 H -0.20 0.48 -0.17 -0.55 8.41 7.98 2kumA9 HIS 67 HA -0.08 0.04 0.23 -0.75 4.63 4.06 2kumA9 HIS 67 HB2 0.16 0.01 0.14 -0.04 3.26 3.54 2kumA9 HIS 67 HB3 0.16 -0.04 -0.07 -0.04 3.20 3.21 2kumA9 HIS 67 HD2 0.03 0.02 -0.07 -0.04 6.97 6.90 2kumA9 HIS 67 HE1 0.08 -0.06 -0.04 -0.04 7.75 7.69 2kumA9 GLN 68 H -0.92 0.92 -0.06 -0.55 8.47 7.86 2kumA9 GLN 68 HA -0.94 -0.02 0.26 -0.75 4.36 2.91 2kumA9 GLN 68 HB2 -0.64 0.07 0.03 -0.04 2.15 1.57 2kumA9 GLN 68 HB3 -2.66 -0.04 0.05 -0.04 2.02 -0.67 2kumA9 GLN 68 HG2 -0.60 0.22 0.12 -0.04 2.40 2.10 2kumA9 GLN 68 HG3 -0.36 -0.02 -0.30 -0.04 2.39 1.67 2kumA9 GLN 68 HE21 0.05 -0.15 -0.06 -0.04 6.97 6.77 2kumA9 GLN 68 HE22 -0.16 0.14 -0.06 -0.04 7.69 7.57 2kumA9 GLU 69 H -0.28 0.31 -0.52 -0.55 8.60 7.57 2kumA9 GLU 69 HA -0.12 -0.01 0.42 -0.75 4.29 3.83 2kumA9 GLU 69 HB2 -0.07 0.00 0.08 -0.04 2.09 2.06 2kumA9 GLU 69 HB3 -0.07 0.21 0.11 -0.04 1.99 2.20 2kumA9 GLU 69 HG2 -0.04 0.01 -0.18 -0.04 2.34 2.10 2kumA9 GLU 69 HG3 -0.04 -0.03 0.02 -0.04 2.34 2.25 2kumA9 ARG 70 H -0.10 0.32 -0.28 -0.55 8.46 7.85 2kumA9 ARG 70 HA -0.02 0.18 0.87 -0.75 4.34 4.62 2kumA9 ARG 70 HB2 0.01 -0.06 0.18 -0.04 1.90 1.99 2kumA9 ARG 70 HB3 -0.01 -0.04 -0.02 -0.04 1.80 1.69 2kumA9 ARG 70 HG2 0.02 0.23 0.07 -0.04 1.67 1.95 2kumA9 ARG 70 HG3 0.06 -0.02 0.01 -0.04 1.67 1.67 2kumA9 ARG 70 HD2 0.04 -0.04 0.02 -0.04 3.22 3.20 2kumA9 ARG 70 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.17 2kumA9 LYS 71 H -0.09 0.26 -0.41 -0.55 8.42 7.62 2kumA9 LYS 71 HA 0.03 0.12 0.57 -0.75 4.32 4.29 2kumA9 LYS 71 HB2 0.02 0.16 -0.18 -0.04 1.87 1.82 2kumA9 LYS 71 HB3 0.05 -0.01 -0.06 -0.04 1.79 1.74 2kumA9 LYS 71 HG2 0.14 -0.19 0.20 -0.04 1.46 1.56 2kumA9 LYS 71 HG3 0.07 0.06 0.11 -0.04 1.46 1.66 2kumA9 LYS 71 HD2 0.55 0.04 -0.16 -0.04 1.69 2.07 2kumA9 LYS 71 HD3 0.16 -0.01 0.00 -0.04 1.68 1.79 2kumA9 LYS 71 HE2 0.14 0.07 -0.11 -0.04 2.99 3.04 2kumA9 LYS 71 HE3 0.21 -0.08 -0.08 -0.04 2.99 3.00 2kumA9 LEU 72 H 0.14 0.08 0.15 -0.55 8.37 8.20 2kumA9 LEU 72 HA 0.13 0.09 0.45 -0.75 4.35 4.27 2kumA9 LEU 72 HB2 0.33 -0.04 0.14 -0.04 1.64 2.04 2kumA9 LEU 72 HB3 0.23 0.25 0.09 -0.04 1.64 2.17 2kumA9 LEU 72 HG 0.05 0.13 -0.18 -0.04 1.64 1.60 2kumA9 LEU 72 HD13 0.18 0.06 0.08 -0.04 0.93 1.21 2kumA9 LEU 72 HD23 0.22 -0.01 -0.08 -0.04 0.89 0.98 2kumA9 HIS 73 H 0.19 0.10 0.36 -0.55 8.41 8.52 2kumA9 HIS 73 HA 0.01 0.13 0.54 -0.75 4.63 4.55 2kumA9 HIS 73 HB2 0.01 -0.02 0.18 -0.04 3.26 3.39 2kumA9 HIS 73 HB3 0.02 0.05 -0.14 -0.04 3.20 3.09 2kumA9 HIS 73 HD2 0.02 -0.02 0.01 -0.04 6.97 6.94 2kumA9 HIS 73 HE1 0.05 0.04 0.00 -0.04 7.75 7.79 2kumA9 GLY 74 H -0.02 0.66 0.31 -0.55 8.43 8.83 2kumA9 GLY 74 HA2 -0.10 0.26 0.49 -0.51 4.01 4.15 2kumA9 GLY 74 HA3 -0.07 -0.01 0.49 -0.51 4.01 3.91 2kumA9 THR 75 H -0.17 0.22 0.07 -0.55 8.28 7.85 2kumA9 THR 75 HA -0.14 0.13 0.95 -0.75 4.39 4.58 2kumA9 THR 75 HB -0.13 -0.03 -0.03 -0.04 4.32 4.09 2kumA9 THR 75 HG23 -0.51 0.03 -0.18 -0.04 1.22 0.52 2kumA9 LEU 76 H -0.04 0.27 0.15 -0.55 8.37 8.20 2kumA9 LEU 76 HA 0.01 0.12 0.55 -0.75 4.35 4.27 2kumA9 LEU 76 HB2 -0.05 -0.01 0.04 -0.04 1.64 1.58 2kumA9 LEU 76 HB3 -0.11 0.13 -0.33 -0.04 1.64 1.29 2kumA9 LEU 76 HG -0.00 -0.02 -0.09 -0.04 1.64 1.49 2kumA9 LEU 76 HD13 0.14 -0.02 -0.46 -0.04 0.93 0.55 2kumA9 LEU 76 HD23 -0.04 0.00 -0.13 -0.04 0.89 0.68 2kumA9 PRO 77 HA 0.05 0.10 0.65 -0.51 4.44 4.73 2kumA9 PRO 77 HB2 0.07 0.00 -0.03 -0.04 2.28 2.29 2kumA9 PRO 77 HB3 0.05 0.06 0.10 -0.04 2.02 2.19 2kumA9 PRO 77 HG2 0.11 -0.03 0.17 -0.04 2.03 2.24 2kumA9 PRO 77 HG3 0.08 0.15 0.19 -0.04 2.03 2.41 2kumA9 PRO 77 HD2 0.06 0.10 0.25 -0.04 3.68 4.04 2kumA9 PRO 77 HD3 0.07 0.14 0.21 -0.04 3.65 4.03 2kumA9 LYS 78 H 0.06 0.22 0.14 -0.55 8.42 8.28 2kumA9 LYS 78 HA 0.17 0.08 0.70 -0.75 4.32 4.52 2kumA9 LYS 78 HB2 0.02 0.09 0.13 -0.04 1.87 2.08 2kumA9 LYS 78 HB3 0.01 0.04 0.26 -0.04 1.79 2.06 2kumA9 LYS 78 HG2 -0.05 -0.03 0.00 -0.04 1.46 1.34 2kumA9 LYS 78 HG3 -0.11 -0.05 0.06 -0.04 1.46 1.32 2kumA9 LYS 78 HD2 -0.04 0.05 0.04 -0.04 1.69 1.70 2kumA9 LYS 78 HD3 -0.03 0.03 0.06 -0.04 1.68 1.70 2kumA9 LYS 78 HE2 -0.13 -0.04 0.02 -0.04 2.99 2.80 2kumA9 LYS 78 HE3 -0.07 0.04 0.02 -0.04 2.99 2.94 2kumA9 LEU 79 H 0.24 0.47 0.03 -0.55 8.37 8.57 2kumA9 LEU 79 HA 0.05 0.22 0.78 -0.75 4.35 4.64 2kumA9 LEU 79 HB2 0.08 0.01 0.14 -0.04 1.64 1.83 2kumA9 LEU 79 HB3 0.10 0.01 -0.04 -0.04 1.64 1.67 2kumA9 LEU 79 HG 0.25 0.00 -0.35 -0.04 1.64 1.50 2kumA9 LEU 79 HD13 0.17 -0.01 -0.03 -0.04 0.93 1.02 2kumA9 LEU 79 HD23 0.30 -0.00 -0.01 -0.04 0.89 1.14 2kumA9 ASN 80 H -0.03 0.01 -0.45 -0.55 8.53 7.52 2kumA9 ASN 80 HA -0.31 -0.05 0.35 -0.75 4.76 3.99 2kumA9 ASN 80 HB2 -0.04 0.21 0.15 -0.04 2.88 3.17 2kumA9 ASN 80 HB3 -0.11 -0.06 0.08 -0.04 2.79 2.66 2kumA9 ASN 80 HD21 -0.02 0.07 -0.31 -0.04 7.03 6.73 2kumA9 ASN 80 HD22 -0.04 0.05 -0.09 -0.04 7.74 7.62 2kumA9 PHE 81 H -0.96 0.16 0.06 -0.55 8.34 7.05 2kumA9 PHE 81 HA -0.08 0.29 0.76 -0.75 4.62 4.83 2kumA9 PHE 81 HB2 -0.85 -0.03 0.13 -0.04 3.15 2.35 2kumA9 PHE 81 HB3 -0.25 0.09 -0.13 -0.04 3.06 2.73 2kumA9 PHE 81 HD2 -0.54 -0.07 -0.08 -0.04 7.28 6.54 2kumA9 PHE 81 HE2 -0.21 0.07 -0.05 -0.04 7.38 7.15 2kumA9 PHE 81 HZ -0.16 0.09 -0.06 -0.04 7.32 7.14 2kumA9 GLY 82 H -0.27 0.18 -0.14 -0.55 8.43 7.65 2kumA9 GLY 82 HA2 -0.14 0.12 0.41 -0.51 4.01 3.89 2kumA9 GLY 82 HA3 -0.16 0.11 0.31 -0.51 4.01 3.76 2kumA9 MET 83 H -0.03 0.09 -0.42 -0.55 8.47 7.56 2kumA9 MET 83 HA 0.00 0.18 0.42 -0.75 4.52 4.37 2kumA9 MET 83 HB2 0.02 0.05 0.07 -0.04 2.15 2.25 2kumA9 MET 83 HB3 0.00 -0.01 0.01 -0.04 2.03 1.98 2kumA9 MET 83 HG2 0.06 0.02 -0.38 -0.04 2.63 2.29 2kumA9 MET 83 HG3 0.05 0.04 -0.06 -0.04 2.56 2.54 2kumA9 MET 83 HE3 0.20 0.00 -0.04 -0.04 2.10 2.23 2kumA9 LEU 84 H 0.05 0.25 -0.55 -0.55 8.37 7.57 2kumA9 LEU 84 HA 0.05 0.22 0.79 -0.75 4.35 4.65 2kumA9 LEU 84 HB2 0.09 0.01 -0.11 -0.04 1.64 1.59 2kumA9 LEU 84 HB3 0.21 0.12 0.03 -0.04 1.64 1.95 2kumA9 LEU 84 HG 0.02 -0.16 0.04 -0.04 1.64 1.50 2kumA9 LEU 84 HD13 -0.04 0.05 -0.01 -0.04 0.93 0.89 2kumA9 LEU 84 HD23 -0.44 0.03 -0.02 -0.04 0.89 0.42 2kumA9 ARG 85 H 0.08 0.17 -0.09 -0.55 8.46 8.07 2kumA9 ARG 85 HA 0.20 -0.05 0.37 -0.75 4.34 4.11 2kumA9 ARG 85 HB2 0.05 0.11 0.19 -0.04 1.90 2.20 2kumA9 ARG 85 HB3 0.10 0.03 0.03 -0.04 1.80 1.92 2kumA9 ARG 85 HG2 0.25 -0.01 0.03 -0.04 1.67 1.91 2kumA9 ARG 85 HG3 0.10 0.24 0.11 -0.04 1.67 2.09 2kumA9 ARG 85 HD2 -0.01 -0.09 -0.13 -0.04 3.22 2.95 2kumA9 ARG 85 HD3 -0.02 0.02 0.02 -0.04 3.22 3.21 2kumA9 LYS 86 H 0.07 0.08 0.28 -0.55 8.42 8.30 2kumA9 LYS 86 HA 0.02 -0.03 0.32 -0.75 4.32 3.88 2kumA9 LYS 86 HB2 0.02 0.23 0.03 -0.04 1.87 2.12 2kumA9 LYS 86 HB3 0.02 0.01 0.19 -0.04 1.79 1.97 2kumA9 LYS 86 HG2 0.02 -0.04 0.02 -0.04 1.46 1.42 2kumA9 LYS 86 HG3 0.03 -0.05 -0.20 -0.04 1.46 1.20 2kumA9 LYS 86 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.61 2kumA9 LYS 86 HD3 0.01 0.04 -0.04 -0.04 1.68 1.66 2kumA9 LYS 86 HE2 0.01 0.03 0.04 -0.04 2.99 3.03 2kumA9 LYS 86 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2kumA9 MET 87 H 0.04 0.28 -0.83 -0.55 8.47 7.42 2kumA9 MET 87 HA 0.02 0.21 0.74 -0.75 4.52 4.74 2kumA9 MET 87 HB2 0.03 -0.13 -0.50 -0.04 2.15 1.51 2kumA9 MET 87 HB3 0.02 0.01 -0.07 -0.04 2.03 1.95 2kumA9 MET 87 HG2 0.01 -0.01 -0.18 -0.04 2.63 2.42 2kumA9 MET 87 HG3 0.02 0.27 -0.42 -0.04 2.56 2.39 2kumA9 MET 87 HE3 -0.00 -0.02 -0.02 -0.04 2.10 2.02 2kumA9 GLY 88 H 0.02 0.19 0.02 -0.55 8.43 8.11 2kumA9 GLY 88 HA2 0.02 0.28 0.74 -0.51 4.01 4.54 2kumA9 GLY 88 HA3 -0.01 0.06 0.19 -0.51 4.01 3.73