============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 7 0.840 75.639 4.873 1.182 -99.200 -91.000 TRP 21 1.040 73.686 -0.136 5.800 -99.200 -91.000 TRP6 21 1.020 72.917 0.434 3.605 -99.200 -91.000 TYR 30 0.840 79.727 -7.201 -1.623 -99.200 -91.000 PHE 73 1.000 72.695 -2.873 2.265 -99.200 -91.000 HIS 85 0.900 71.609 11.057 -3.802 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k5oA1 ALA 1 HA -0.27 0.00 0.24 -0.75 4.34 3.55 1k5oA1 ALA 1 HB3 -0.14 -0.02 0.01 -0.04 1.41 1.22 1k5oA1 ARG 2 H -1.78 -0.22 -0.02 -0.55 8.46 5.88 1k5oA1 ARG 2 HA -0.41 0.13 0.29 -0.75 4.34 3.59 1k5oA1 ARG 2 HB2 -0.39 -0.04 -0.01 -0.04 1.90 1.42 1k5oA1 ARG 2 HB3 -0.11 -0.07 0.10 -0.04 1.80 1.67 1k5oA1 ARG 2 HG2 -0.18 0.17 0.02 -0.04 1.67 1.64 1k5oA1 ARG 2 HG3 0.36 -0.16 -0.14 -0.04 1.67 1.70 1k5oA1 ARG 2 HD2 0.17 -0.03 -0.02 -0.04 3.22 3.30 1k5oA1 ARG 2 HD3 0.13 -0.08 -0.03 -0.04 3.22 3.20 1k5oA1 VAL 3 H -0.17 -0.01 -0.07 -0.55 8.24 7.44 1k5oA1 VAL 3 HA -0.03 0.26 0.64 -0.75 4.13 4.25 1k5oA1 VAL 3 HB 0.03 0.13 -0.25 -0.04 2.12 2.00 1k5oA1 VAL 3 HG13 -0.01 -0.05 0.07 -0.04 0.97 0.94 1k5oA1 VAL 3 HG23 0.03 0.06 0.01 -0.04 0.95 1.00 1k5oA1 THR 4 H 0.04 0.20 -0.30 -0.55 8.28 7.68 1k5oA1 THR 4 HA -0.18 0.28 0.37 -0.75 4.39 4.10 1k5oA1 THR 4 HB -0.26 0.02 -0.03 -0.04 4.32 4.02 1k5oA1 THR 4 HG23 0.08 0.07 -0.05 -0.04 1.22 1.28 1k5oA1 VAL 5 H -0.13 0.23 -0.21 -0.55 8.24 7.58 1k5oA1 VAL 5 HA 0.00 0.13 0.82 -0.75 4.13 4.33 1k5oA1 VAL 5 HB -0.05 -0.00 -0.18 -0.04 2.12 1.84 1k5oA1 VAL 5 HG13 -0.07 0.03 -0.03 -0.04 0.97 0.87 1k5oA1 VAL 5 HG23 0.01 -0.03 -0.08 -0.04 0.95 0.80 1k5oA1 LYS 6 H 0.15 0.12 0.08 -0.55 8.42 8.22 1k5oA1 LYS 6 HA 0.12 -0.02 0.42 -0.75 4.32 4.08 1k5oA1 LYS 6 HB2 0.03 0.15 0.45 -0.04 1.87 2.47 1k5oA1 LYS 6 HB3 0.06 0.01 0.10 -0.04 1.79 1.92 1k5oA1 LYS 6 HG2 0.03 -0.21 -0.45 -0.04 1.46 0.79 1k5oA1 LYS 6 HG3 0.00 0.09 -0.21 -0.04 1.46 1.30 1k5oA1 LYS 6 HD2 0.04 0.02 0.01 -0.04 1.69 1.73 1k5oA1 LYS 6 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.62 1k5oA1 LYS 6 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1k5oA1 LYS 6 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1k5oA1 TYR 7 H 0.04 0.53 0.11 -0.55 8.29 8.42 1k5oA1 TYR 7 HA 0.09 -0.02 0.31 -0.75 4.56 4.19 1k5oA1 TYR 7 HB2 0.15 0.05 -0.95 -0.04 3.06 2.26 1k5oA1 TYR 7 HB3 0.06 -0.01 0.08 -0.04 2.98 3.07 1k5oA1 TYR 7 HD2 0.26 0.33 -0.02 -0.04 7.15 7.68 1k5oA1 TYR 7 HE2 0.36 -0.03 -0.13 -0.04 6.85 7.01 1k5oA1 ASP 8 H 0.39 0.25 0.10 -0.55 8.40 8.59 1k5oA1 ASP 8 HA 0.10 0.02 0.41 -0.75 4.63 4.41 1k5oA1 ASP 8 HB2 0.15 0.10 0.16 -0.04 2.71 3.07 1k5oA1 ASP 8 HB3 0.05 -0.01 0.22 -0.04 2.70 2.92 1k5oA1 ARG 9 H 0.03 0.05 0.07 -0.55 8.46 8.06 1k5oA1 ARG 9 HA 0.02 0.24 0.71 -0.75 4.34 4.55 1k5oA1 ARG 9 HB2 0.03 -0.02 -0.10 -0.04 1.90 1.76 1k5oA1 ARG 9 HB3 0.01 -0.11 0.13 -0.04 1.80 1.78 1k5oA1 ARG 9 HG2 0.02 -0.03 0.09 -0.04 1.67 1.71 1k5oA1 ARG 9 HG3 0.03 0.15 -0.08 -0.04 1.67 1.72 1k5oA1 ARG 9 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1k5oA1 ARG 9 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 1k5oA1 ARG 10 H -0.00 0.07 0.07 -0.55 8.46 8.05 1k5oA1 ARG 10 HA -0.01 -0.05 0.40 -0.75 4.34 3.92 1k5oA1 ARG 10 HB2 -0.00 -0.08 -0.62 -0.04 1.90 1.16 1k5oA1 ARG 10 HB3 -0.02 0.14 0.03 -0.04 1.80 1.91 1k5oA1 ARG 10 HG2 -0.01 -0.01 0.08 -0.04 1.67 1.68 1k5oA1 ARG 10 HG3 -0.01 -0.06 0.08 -0.04 1.67 1.65 1k5oA1 ARG 10 HD2 0.00 0.00 -0.08 -0.04 3.22 3.11 1k5oA1 ARG 10 HD3 -0.00 0.08 0.01 -0.04 3.22 3.27 1k5oA1 GLU 11 H -0.03 0.13 0.15 -0.55 8.60 8.30 1k5oA1 GLU 11 HA -0.04 -0.02 0.39 -0.75 4.29 3.86 1k5oA1 GLU 11 HB2 -0.06 0.20 -0.38 -0.04 2.09 1.81 1k5oA1 GLU 11 HB3 -0.08 0.00 0.25 -0.04 1.99 2.12 1k5oA1 GLU 11 HG2 -0.05 0.08 -0.01 -0.04 2.34 2.32 1k5oA1 GLU 11 HG3 -0.04 -0.06 0.10 -0.04 2.34 2.30 1k5oA1 LEU 12 H -0.03 0.09 -0.18 -0.55 8.37 7.70 1k5oA1 LEU 12 HA -0.06 0.21 0.48 -0.75 4.35 4.24 1k5oA1 LEU 12 HB2 -0.02 -0.06 0.01 -0.04 1.64 1.53 1k5oA1 LEU 12 HB3 -0.02 0.05 -0.08 -0.04 1.64 1.55 1k5oA1 LEU 12 HG -0.00 0.02 -0.07 -0.04 1.64 1.56 1k5oA1 LEU 12 HD13 -0.00 0.02 -0.11 -0.04 0.93 0.79 1k5oA1 LEU 12 HD23 -0.02 0.01 -0.47 -0.04 0.89 0.37 1k5oA1 GLN 13 H -0.04 0.08 -0.10 -0.55 8.47 7.86 1k5oA1 GLN 13 HA -0.04 0.11 0.34 -0.75 4.36 4.02 1k5oA1 GLN 13 HB2 -0.04 -0.08 0.10 -0.04 2.15 2.09 1k5oA1 GLN 13 HB3 -0.04 0.09 -0.03 -0.04 2.02 1.99 1k5oA1 GLN 13 HG2 -0.03 0.05 0.06 -0.04 2.40 2.44 1k5oA1 GLN 13 HG3 -0.02 -0.02 0.02 -0.04 2.39 2.33 1k5oA1 GLN 13 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 1k5oA1 GLN 13 HE22 -0.02 0.03 0.01 -0.04 7.69 7.67 1k5oA1 ARG 14 H -0.08 -0.06 -1.01 -0.55 8.46 6.77 1k5oA1 ARG 14 HA -0.12 0.09 0.57 -0.75 4.34 4.12 1k5oA1 ARG 14 HB2 -0.14 0.23 0.32 -0.04 1.90 2.28 1k5oA1 ARG 14 HB3 -0.13 0.17 0.22 -0.04 1.80 2.02 1k5oA1 ARG 14 HG2 -0.07 -0.19 -0.14 -0.04 1.67 1.23 1k5oA1 ARG 14 HG3 -0.07 -0.23 0.02 -0.04 1.67 1.34 1k5oA1 ARG 14 HD2 -0.07 0.00 0.07 -0.04 3.22 3.18 1k5oA1 ARG 14 HD3 -0.08 0.10 0.06 -0.04 3.22 3.26 1k5oA1 ARG 15 H -0.13 0.76 0.29 -0.55 8.46 8.82 1k5oA1 ARG 15 HA -0.29 0.00 0.25 -0.75 4.34 3.55 1k5oA1 ARG 15 HB2 -0.10 0.17 0.14 -0.04 1.90 2.07 1k5oA1 ARG 15 HB3 -0.05 0.02 -0.11 -0.04 1.80 1.62 1k5oA1 ARG 15 HG2 -0.24 -0.07 -0.03 -0.04 1.67 1.29 1k5oA1 ARG 15 HG3 -0.25 0.02 0.05 -0.04 1.67 1.46 1k5oA1 ARG 15 HD2 -0.06 -0.19 -0.17 -0.04 3.22 2.76 1k5oA1 ARG 15 HD3 -0.02 0.02 -0.29 -0.04 3.22 2.89 1k5oA1 LEU 16 H -0.10 0.48 -0.91 -0.55 8.37 7.30 1k5oA1 LEU 16 HA -0.02 0.00 0.33 -0.75 4.35 3.91 1k5oA1 LEU 16 HB2 -0.06 0.13 0.11 -0.04 1.64 1.78 1k5oA1 LEU 16 HB3 -0.04 -0.04 -0.04 -0.04 1.64 1.47 1k5oA1 LEU 16 HG -0.02 -0.07 -0.09 -0.04 1.64 1.42 1k5oA1 LEU 16 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 1k5oA1 LEU 16 HD23 -0.02 -0.11 -0.24 -0.04 0.89 0.48 1k5oA1 ASP 17 H -0.18 0.79 -0.35 -0.55 8.40 8.12 1k5oA1 ASP 17 HA -0.12 0.05 0.62 -0.75 4.63 4.42 1k5oA1 ASP 17 HB2 -0.18 0.20 0.22 -0.04 2.71 2.91 1k5oA1 ASP 17 HB3 -0.29 -0.03 0.03 -0.04 2.70 2.37 1k5oA1 VAL 18 H -0.38 0.26 -0.44 -0.55 8.24 7.13 1k5oA1 VAL 18 HA -2.94 0.03 0.58 -0.75 4.13 1.05 1k5oA1 VAL 18 HB -0.48 -0.01 0.02 -0.04 2.12 1.62 1k5oA1 VAL 18 HG13 -0.27 -0.01 -0.05 -0.04 0.97 0.60 1k5oA1 VAL 18 HG23 -0.90 -0.07 -0.53 -0.04 0.95 -0.59 1k5oA1 GLU 19 H -0.10 -0.05 -0.84 -0.55 8.60 7.06 1k5oA1 GLU 19 HA 0.36 0.12 0.84 -0.75 4.29 4.85 1k5oA1 GLU 19 HB2 0.07 0.16 -0.14 -0.04 2.09 2.14 1k5oA1 GLU 19 HB3 0.05 0.05 0.13 -0.04 1.99 2.18 1k5oA1 GLU 19 HG2 0.10 -0.07 -0.01 -0.04 2.34 2.33 1k5oA1 GLU 19 HG3 0.12 0.02 0.09 -0.04 2.34 2.52 1k5oA1 LYS 20 H 0.12 0.10 -0.11 -0.55 8.42 7.97 1k5oA1 LYS 20 HA 0.14 0.12 0.66 -0.75 4.32 4.49 1k5oA1 LYS 20 HB2 0.05 0.30 0.23 -0.04 1.87 2.41 1k5oA1 LYS 20 HB3 0.09 0.01 0.10 -0.04 1.79 1.94 1k5oA1 LYS 20 HG2 0.07 -0.02 -0.01 -0.04 1.46 1.45 1k5oA1 LYS 20 HG3 0.07 -0.01 0.06 -0.04 1.46 1.54 1k5oA1 LYS 20 HD2 0.03 -0.00 0.00 -0.04 1.69 1.68 1k5oA1 LYS 20 HD3 0.02 0.04 0.02 -0.04 1.68 1.72 1k5oA1 LYS 20 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.96 1k5oA1 LYS 20 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1k5oA1 TRP 21 H 0.42 0.38 0.03 -0.55 7.97 8.25 1k5oA1 TRP 21 HA -0.02 0.04 0.35 -0.75 4.62 4.23 1k5oA1 TRP 21 HB2 -0.30 -0.06 0.04 -0.04 3.23 2.88 1k5oA1 TRP 21 HB3 -0.17 0.16 0.21 -0.04 3.23 3.40 1k5oA1 TRP 21 HD1 -0.10 -0.31 -0.62 -0.04 7.22 6.14 1k5oA1 TRP 21 HE1 -0.03 0.85 -0.30 -0.04 10.20 10.68 1k5oA1 TRP 21 HE3 -1.03 -0.14 0.22 -0.04 7.59 6.60 1k5oA1 TRP 21 HZ2 0.30 0.08 -0.07 -0.04 7.44 7.71 1k5oA1 TRP 21 HZ3 -0.06 0.01 -0.05 -0.04 7.13 6.99 1k5oA1 TRP 21 HH2 0.35 -0.07 -0.09 -0.04 7.19 7.33 1k5oA1 ILE 22 H 0.09 0.07 -0.72 -0.55 8.25 7.15 1k5oA1 ILE 22 HA -0.16 0.10 0.59 -0.75 4.18 3.96 1k5oA1 ILE 22 HB -0.20 -0.01 -0.13 -0.04 1.89 1.51 1k5oA1 ILE 22 HG12 0.34 0.27 0.01 -0.04 1.49 2.07 1k5oA1 ILE 22 HG13 0.21 -0.20 -0.33 -0.04 1.21 0.85 1k5oA1 ILE 22 HG23 -1.95 0.01 -0.14 -0.04 0.93 -1.19 1k5oA1 ILE 22 HD13 0.07 -0.05 -0.03 -0.04 0.88 0.84 1k5oA1 ASP 23 H 0.10 0.30 -0.17 -0.55 8.40 8.08 1k5oA1 ASP 23 HA 0.04 0.02 0.29 -0.75 4.63 4.22 1k5oA1 ASP 23 HB2 0.10 0.35 0.31 -0.04 2.71 3.42 1k5oA1 ASP 23 HB3 0.08 -0.03 0.17 -0.04 2.70 2.88 1k5oA1 GLY 24 H 0.06 0.31 -0.63 -0.55 8.43 7.62 1k5oA1 GLY 24 HA2 0.03 0.11 0.64 -0.51 4.01 4.29 1k5oA1 GLY 24 HA3 0.05 0.01 0.25 -0.51 4.01 3.81 1k5oA1 ARG 25 H 0.05 0.24 -0.08 -0.55 8.46 8.11 1k5oA1 ARG 25 HA 0.01 0.01 0.45 -0.75 4.34 4.06 1k5oA1 ARG 25 HB2 0.08 -0.09 0.39 -0.04 1.90 2.24 1k5oA1 ARG 25 HB3 0.01 0.15 0.12 -0.04 1.80 2.05 1k5oA1 ARG 25 HG2 0.10 -0.05 0.25 -0.04 1.67 1.93 1k5oA1 ARG 25 HG3 0.23 -0.10 0.16 -0.04 1.67 1.92 1k5oA1 ARG 25 HD2 0.03 0.16 0.09 -0.04 3.22 3.46 1k5oA1 ARG 25 HD3 0.04 -0.10 -0.01 -0.04 3.22 3.11 1k5oA1 LEU 26 H 0.00 0.23 0.11 -0.55 8.37 8.17 1k5oA1 LEU 26 HA 0.07 0.02 0.11 -0.75 4.35 3.80 1k5oA1 LEU 26 HB2 0.00 0.13 -0.38 -0.04 1.64 1.35 1k5oA1 LEU 26 HB3 0.03 0.00 -0.28 -0.04 1.64 1.36 1k5oA1 LEU 26 HG -0.02 -0.07 -0.26 -0.04 1.64 1.25 1k5oA1 LEU 26 HD13 0.22 0.02 -0.25 -0.04 0.93 0.88 1k5oA1 LEU 26 HD23 -0.02 0.04 -0.12 -0.04 0.89 0.76 1k5oA1 GLU 27 H 0.02 0.28 -1.00 -0.55 8.60 7.35 1k5oA1 GLU 27 HA 0.02 -0.08 0.32 -0.75 4.29 3.79 1k5oA1 GLU 27 HB2 0.02 -0.04 0.41 -0.04 2.09 2.44 1k5oA1 GLU 27 HB3 0.02 -0.08 0.08 -0.04 1.99 1.96 1k5oA1 GLU 27 HG2 0.02 -0.12 0.16 -0.04 2.34 2.36 1k5oA1 GLU 27 HG3 0.03 0.03 0.16 -0.04 2.34 2.51 1k5oA1 GLU 28 H 0.00 0.55 -0.40 -0.55 8.60 8.21 1k5oA1 GLU 28 HA 0.00 0.09 1.04 -0.75 4.29 4.67 1k5oA1 GLU 28 HB2 -0.00 -0.00 -0.05 -0.04 2.09 1.99 1k5oA1 GLU 28 HB3 -0.02 0.05 0.10 -0.04 1.99 2.07 1k5oA1 GLU 28 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.24 1k5oA1 GLU 28 HG3 -0.01 -0.02 0.11 -0.04 2.34 2.39 1k5oA1 LEU 29 H -0.04 0.82 0.32 -0.55 8.37 8.92 1k5oA1 LEU 29 HA -0.16 -0.02 0.37 -0.75 4.35 3.79 1k5oA1 LEU 29 HB2 -0.20 0.12 0.13 -0.04 1.64 1.65 1k5oA1 LEU 29 HB3 -0.10 0.05 0.08 -0.04 1.64 1.63 1k5oA1 LEU 29 HG -0.14 -0.11 -0.62 -0.04 1.64 0.73 1k5oA1 LEU 29 HD13 -0.69 0.08 0.07 -0.04 0.93 0.34 1k5oA1 LEU 29 HD23 -0.15 -0.01 -0.27 -0.04 0.89 0.42 1k5oA1 TYR 30 H 0.04 0.17 -0.84 -0.55 8.29 7.10 1k5oA1 TYR 30 HA -0.05 0.09 0.44 -0.75 4.56 4.29 1k5oA1 TYR 30 HB2 -0.07 -0.07 -0.33 -0.04 3.06 2.54 1k5oA1 TYR 30 HB3 -0.05 -0.08 -0.22 -0.04 2.98 2.58 1k5oA1 TYR 30 HD2 -0.09 -0.12 -0.07 -0.04 7.15 6.84 1k5oA1 TYR 30 HE2 -0.10 -0.05 -0.03 -0.04 6.85 6.63 1k5oA1 ARG 31 H 0.05 0.13 -0.28 -0.55 8.46 7.80 1k5oA1 ARG 31 HA 0.03 0.13 0.33 -0.75 4.34 4.08 1k5oA1 ARG 31 HB2 0.02 0.29 0.49 -0.04 1.90 2.66 1k5oA1 ARG 31 HB3 0.02 -0.23 0.25 -0.04 1.80 1.80 1k5oA1 ARG 31 HG2 0.01 -0.09 -0.13 -0.04 1.67 1.42 1k5oA1 ARG 31 HG3 0.01 0.11 0.18 -0.04 1.67 1.93 1k5oA1 ARG 31 HD2 0.01 0.01 0.10 -0.04 3.22 3.30 1k5oA1 ARG 31 HD3 0.01 -0.04 0.11 -0.04 3.22 3.26 1k5oA1 GLY 32 H 0.03 0.18 -0.04 -0.55 8.43 8.05 1k5oA1 GLY 32 HA2 0.01 0.08 0.49 -0.51 4.01 4.07 1k5oA1 GLY 32 HA3 0.02 0.00 0.34 -0.51 4.01 3.86 1k5oA1 ARG 33 H 0.06 0.53 -1.47 -0.55 8.46 7.03 1k5oA1 ARG 33 HA -0.02 0.12 0.82 -0.75 4.34 4.51 1k5oA1 ARG 33 HB2 0.31 -0.10 -0.07 -0.04 1.90 2.00 1k5oA1 ARG 33 HB3 0.05 -0.04 0.10 -0.04 1.80 1.87 1k5oA1 ARG 33 HG2 0.06 0.06 -0.12 -0.04 1.67 1.63 1k5oA1 ARG 33 HG3 0.13 -0.04 -0.24 -0.04 1.67 1.48 1k5oA1 ARG 33 HD2 0.51 0.10 0.00 -0.04 3.22 3.79 1k5oA1 ARG 33 HD3 0.15 -0.02 0.02 -0.04 3.22 3.34 1k5oA1 GLU 34 H -0.01 0.45 0.01 -0.55 8.60 8.50 1k5oA1 GLU 34 HA -0.07 0.02 0.30 -0.75 4.29 3.78 1k5oA1 GLU 34 HB2 -0.01 0.16 0.18 -0.04 2.09 2.37 1k5oA1 GLU 34 HB3 -0.03 -0.05 -0.07 -0.04 1.99 1.80 1k5oA1 GLU 34 HG2 -0.02 -0.06 0.02 -0.04 2.34 2.24 1k5oA1 GLU 34 HG3 -0.00 0.04 -0.02 -0.04 2.34 2.31 1k5oA1 ALA 35 H -0.08 0.03 -0.81 -0.55 8.40 6.99 1k5oA1 ALA 35 HA -0.09 0.19 0.76 -0.75 4.34 4.44 1k5oA1 ALA 35 HB3 -0.05 -0.01 -0.00 -0.04 1.41 1.30 1k5oA1 ASP 36 H -0.22 1.04 -0.04 -0.55 8.40 8.63 1k5oA1 ASP 36 HA -0.13 0.08 0.69 -0.75 4.63 4.52 1k5oA1 ASP 36 HB2 -0.15 -0.08 0.23 -0.04 2.71 2.68 1k5oA1 ASP 36 HB3 -0.22 0.03 0.05 -0.04 2.70 2.52 1k5oA1 MET 37 H -0.40 0.22 -0.29 -0.55 8.47 7.46 1k5oA1 MET 37 HA -0.29 0.19 0.82 -0.75 4.52 4.49 1k5oA1 MET 37 HB2 -1.27 0.08 -0.10 -0.04 2.15 0.83 1k5oA1 MET 37 HB3 -1.37 0.01 -0.09 -0.04 2.03 0.54 1k5oA1 MET 37 HG2 -0.15 0.22 -0.53 -0.04 2.63 2.12 1k5oA1 MET 37 HG3 0.04 -0.00 -0.20 -0.04 2.56 2.36 1k5oA1 MET 37 HE3 -0.30 0.03 -0.12 -0.04 2.10 1.66 1k5oA1 PRO 38 HA -0.11 0.19 0.64 -0.51 4.44 4.65 1k5oA1 PRO 38 HB2 -0.06 -0.10 -0.06 -0.04 2.28 2.02 1k5oA1 PRO 38 HB3 -0.06 0.09 -0.01 -0.04 2.02 1.99 1k5oA1 PRO 38 HG2 -0.04 -0.03 -0.04 -0.04 2.03 1.88 1k5oA1 PRO 38 HG3 -0.06 0.10 -0.03 -0.04 2.03 2.00 1k5oA1 PRO 38 HD2 -0.08 0.12 0.17 -0.04 3.68 3.85 1k5oA1 PRO 38 HD3 -0.12 0.29 0.16 -0.04 3.65 3.93 1k5oA1 ASP 39 H -0.13 0.21 0.06 -0.55 8.40 7.99 1k5oA1 ASP 39 HA -0.34 0.21 0.93 -0.75 4.63 4.67 1k5oA1 ASP 39 HB2 -0.91 -0.01 0.23 -0.04 2.71 1.99 1k5oA1 ASP 39 HB3 -0.94 -0.01 -0.12 -0.04 2.70 1.58 1k5oA1 GLU 40 H -0.06 0.28 -0.49 -0.55 8.60 7.79 1k5oA1 GLU 40 HA 0.10 0.22 0.67 -0.75 4.29 4.53 1k5oA1 GLU 40 HB2 0.00 -0.02 0.01 -0.04 2.09 2.04 1k5oA1 GLU 40 HB3 0.05 0.05 0.19 -0.04 1.99 2.24 1k5oA1 GLU 40 HG2 0.09 0.03 0.09 -0.04 2.34 2.51 1k5oA1 GLU 40 HG3 -0.01 -0.18 -0.69 -0.04 2.34 1.42 1k5oA1 VAL 41 H 0.08 0.10 -0.03 -0.55 8.24 7.84 1k5oA1 VAL 41 HA 0.05 0.32 0.90 -0.75 4.13 4.64 1k5oA1 VAL 41 HB 0.05 -0.23 0.15 -0.04 2.12 2.05 1k5oA1 VAL 41 HG13 0.02 0.07 0.05 -0.04 0.97 1.06 1k5oA1 VAL 41 HG23 0.03 0.01 -0.03 -0.04 0.95 0.92 1k5oA1 ASN 42 H 0.05 0.26 0.14 -0.55 8.53 8.44 1k5oA1 ASN 42 HA 0.08 0.09 0.44 -0.75 4.76 4.62 1k5oA1 ASN 42 HB2 0.05 0.05 -0.00 -0.04 2.88 2.94 1k5oA1 ASN 42 HB3 0.05 -0.01 0.11 -0.04 2.79 2.90 1k5oA1 ASN 42 HD21 0.05 -0.00 0.02 -0.04 7.03 7.05 1k5oA1 ASN 42 HD22 0.03 0.09 0.02 -0.04 7.74 7.85 1k5oA1 ILE 43 H 0.09 0.09 -0.41 -0.55 8.25 7.47 1k5oA1 ILE 43 HA 0.13 0.04 0.22 -0.75 4.18 3.82 1k5oA1 ILE 43 HB 0.29 0.09 -0.18 -0.04 1.89 2.04 1k5oA1 ILE 43 HG12 0.13 -0.19 -0.23 -0.04 1.49 1.16 1k5oA1 ILE 43 HG13 0.17 0.14 -0.08 -0.04 1.21 1.40 1k5oA1 ILE 43 HG23 0.30 0.00 -0.03 -0.04 0.93 1.15 1k5oA1 ILE 43 HD13 0.08 0.00 0.03 -0.04 0.88 0.95 1k5oA1 ASP 44 H 0.12 0.22 -0.78 -0.55 8.40 7.42 1k5oA1 ASP 44 HA -0.01 0.08 0.42 -0.75 4.63 4.36 1k5oA1 ASP 44 HB2 0.08 0.02 0.04 -0.04 2.71 2.80 1k5oA1 ASP 44 HB3 0.08 -0.02 0.09 -0.04 2.70 2.81 1k5oA1 GLU 45 H 0.10 0.10 0.10 -0.55 8.60 8.35 1k5oA1 GLU 45 HA 0.10 0.12 0.46 -0.75 4.29 4.22 1k5oA1 GLU 45 HB2 0.09 -0.04 0.22 -0.04 2.09 2.32 1k5oA1 GLU 45 HB3 0.06 -0.01 -0.00 -0.04 1.99 2.00 1k5oA1 GLU 45 HG2 0.08 0.03 0.03 -0.04 2.34 2.44 1k5oA1 GLU 45 HG3 0.13 0.04 0.02 -0.04 2.34 2.48 1k5oA1 LEU 46 H 0.07 0.45 0.00 -0.55 8.37 8.34 1k5oA1 LEU 46 HA 0.04 -0.04 0.25 -0.75 4.35 3.85 1k5oA1 LEU 46 HB2 0.07 0.10 -0.31 -0.04 1.64 1.46 1k5oA1 LEU 46 HB3 0.05 -0.15 0.00 -0.04 1.64 1.50 1k5oA1 LEU 46 HG 0.05 -0.05 0.01 -0.04 1.64 1.60 1k5oA1 LEU 46 HD13 0.04 0.06 0.07 -0.04 0.93 1.06 1k5oA1 LEU 46 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 1k5oA1 LEU 47 H 0.06 0.20 -1.09 -0.55 8.37 6.99 1k5oA1 LEU 47 HA 0.05 -0.07 0.36 -0.75 4.35 3.93 1k5oA1 LEU 47 HB2 0.04 0.31 0.38 -0.04 1.64 2.32 1k5oA1 LEU 47 HB3 0.01 -0.02 0.00 -0.04 1.64 1.59 1k5oA1 LEU 47 HG 0.01 -0.14 -0.17 -0.04 1.64 1.30 1k5oA1 LEU 47 HD13 0.03 -0.02 0.04 -0.04 0.93 0.93 1k5oA1 LEU 47 HD23 0.12 -0.11 0.02 -0.04 0.89 0.89 1k5oA1 GLU 48 H 0.05 0.40 -0.19 -0.55 8.60 8.31 1k5oA1 GLU 48 HA 0.03 0.07 0.57 -0.75 4.29 4.20 1k5oA1 GLU 48 HB2 0.07 0.07 0.20 -0.04 2.09 2.39 1k5oA1 GLU 48 HB3 0.05 -0.10 0.10 -0.04 1.99 2.00 1k5oA1 GLU 48 HG2 0.03 -0.02 0.09 -0.04 2.34 2.41 1k5oA1 GLU 48 HG3 0.05 0.01 -0.00 -0.04 2.34 2.35 1k5oA1 LEU 49 H 0.03 0.36 -0.79 -0.55 8.37 7.44 1k5oA1 LEU 49 HA 0.03 0.02 0.53 -0.75 4.35 4.17 1k5oA1 LEU 49 HB2 0.03 0.47 0.16 -0.04 1.64 2.26 1k5oA1 LEU 49 HB3 0.03 -0.28 -0.07 -0.04 1.64 1.27 1k5oA1 LEU 49 HG 0.02 -0.06 0.04 -0.04 1.64 1.60 1k5oA1 LEU 49 HD13 0.03 0.08 -0.24 -0.04 0.93 0.76 1k5oA1 LEU 49 HD23 0.03 -0.03 -0.09 -0.04 0.89 0.76 1k5oA1 GLU 50 H 0.02 0.07 0.15 -0.55 8.60 8.30 1k5oA1 GLU 50 HA 0.01 0.20 0.56 -0.75 4.29 4.32 1k5oA1 GLU 50 HB2 0.01 -0.03 0.15 -0.04 2.09 2.19 1k5oA1 GLU 50 HB3 0.01 -0.04 0.01 -0.04 1.99 1.92 1k5oA1 GLU 50 HG2 0.01 -0.01 0.10 -0.04 2.34 2.40 1k5oA1 GLU 50 HG3 0.01 0.08 0.05 -0.04 2.34 2.44 1k5oA1 SER 51 H 0.02 -0.08 -0.30 -0.55 8.46 7.55 1k5oA1 SER 51 HA 0.01 0.10 0.36 -0.75 4.49 4.22 1k5oA1 SER 51 HB2 0.02 -0.05 0.19 -0.04 3.95 4.06 1k5oA1 SER 51 HB3 0.02 0.06 0.09 -0.04 3.93 4.05 1k5oA1 GLU 52 H 0.02 -0.22 0.19 -0.55 8.60 8.05 1k5oA1 GLU 52 HA 0.02 0.37 0.87 -0.75 4.29 4.79 1k5oA1 GLU 52 HB2 0.01 -0.02 -0.04 -0.04 2.09 2.00 1k5oA1 GLU 52 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 1k5oA1 GLU 52 HG2 0.02 -0.00 0.06 -0.04 2.34 2.37 1k5oA1 GLU 52 HG3 0.01 0.15 0.02 -0.04 2.34 2.48 1k5oA1 GLU 53 H 0.02 -0.06 0.26 -0.55 8.60 8.27 1k5oA1 GLU 53 HA 0.03 0.29 0.90 -0.75 4.29 4.76 1k5oA1 GLU 53 HB2 0.02 0.03 -0.06 -0.04 2.09 2.04 1k5oA1 GLU 53 HB3 0.01 0.03 -0.02 -0.04 1.99 1.98 1k5oA1 GLU 53 HG2 0.02 -0.07 0.10 -0.04 2.34 2.34 1k5oA1 GLU 53 HG3 0.02 0.09 0.01 -0.04 2.34 2.42 1k5oA1 GLU 54 H 0.02 -0.07 0.18 -0.55 8.60 8.18 1k5oA1 GLU 54 HA 0.02 0.13 0.43 -0.75 4.29 4.11 1k5oA1 GLU 54 HB2 0.01 -0.01 0.18 -0.04 2.09 2.24 1k5oA1 GLU 54 HB3 0.02 0.04 0.05 -0.04 1.99 2.06 1k5oA1 GLU 54 HG2 0.02 0.01 0.02 -0.04 2.34 2.34 1k5oA1 GLU 54 HG3 0.01 0.04 0.08 -0.04 2.34 2.44 1k5oA1 ARG 55 H 0.03 0.05 -0.55 -0.55 8.46 7.43 1k5oA1 ARG 55 HA 0.04 0.04 0.35 -0.75 4.34 4.01 1k5oA1 ARG 55 HB2 0.05 0.01 -0.35 -0.04 1.90 1.57 1k5oA1 ARG 55 HB3 0.04 0.07 -0.07 -0.04 1.80 1.80 1k5oA1 ARG 55 HG2 0.04 -0.25 -0.21 -0.04 1.67 1.21 1k5oA1 ARG 55 HG3 0.06 0.04 -0.31 -0.04 1.67 1.42 1k5oA1 ARG 55 HD2 0.06 -0.01 -0.14 -0.04 3.22 3.08 1k5oA1 ARG 55 HD3 0.04 0.18 -0.13 -0.04 3.22 3.27 1k5oA1 SER 56 H 0.04 0.09 -0.34 -0.55 8.46 7.70 1k5oA1 SER 56 HA 0.04 0.05 0.44 -0.75 4.49 4.27 1k5oA1 SER 56 HB2 0.05 0.07 0.11 -0.04 3.95 4.14 1k5oA1 SER 56 HB3 0.03 0.03 0.17 -0.04 3.93 4.12 1k5oA1 ARG 57 H 0.02 0.33 -0.36 -0.55 8.46 7.90 1k5oA1 ARG 57 HA 0.00 0.07 0.38 -0.75 4.34 4.04 1k5oA1 ARG 57 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 1k5oA1 ARG 57 HB3 0.01 0.15 0.24 -0.04 1.80 2.16 1k5oA1 ARG 57 HG2 0.01 0.02 -0.20 -0.04 1.67 1.46 1k5oA1 ARG 57 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 1k5oA1 ARG 57 HD2 0.01 -0.08 0.00 -0.04 3.22 3.10 1k5oA1 ARG 57 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1k5oA1 LYS 58 H 0.02 0.43 -0.16 -0.55 8.42 8.16 1k5oA1 LYS 58 HA 0.01 0.11 0.49 -0.75 4.32 4.18 1k5oA1 LYS 58 HB2 0.02 0.11 0.16 -0.04 1.87 2.12 1k5oA1 LYS 58 HB3 0.03 -0.04 -0.01 -0.04 1.79 1.72 1k5oA1 LYS 58 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 1k5oA1 LYS 58 HG3 0.01 0.03 0.06 -0.04 1.46 1.52 1k5oA1 LYS 58 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 1k5oA1 LYS 58 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 1k5oA1 LYS 58 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1k5oA1 LYS 58 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1k5oA1 ILE 59 H 0.02 0.35 -0.19 -0.55 8.25 7.89 1k5oA1 ILE 59 HA 0.01 -0.01 0.44 -0.75 4.18 3.87 1k5oA1 ILE 59 HB 0.02 0.10 0.07 -0.04 1.89 2.05 1k5oA1 ILE 59 HG12 0.05 1.01 0.28 -0.04 1.49 2.79 1k5oA1 ILE 59 HG13 0.08 -0.08 -0.06 -0.04 1.21 1.12 1k5oA1 ILE 59 HG23 0.03 -0.01 0.05 -0.04 0.93 0.95 1k5oA1 ILE 59 HD13 0.05 -0.09 -0.17 -0.04 0.88 0.64 1k5oA1 GLN 60 H -0.00 0.40 -0.52 -0.55 8.47 7.80 1k5oA1 GLN 60 HA -0.05 0.10 0.37 -0.75 4.36 4.02 1k5oA1 GLN 60 HB2 -0.02 0.04 0.06 -0.04 2.15 2.20 1k5oA1 GLN 60 HB3 -0.01 0.08 0.20 -0.04 2.02 2.25 1k5oA1 GLN 60 HG2 -0.03 -0.04 -0.36 -0.04 2.40 1.93 1k5oA1 GLN 60 HG3 -0.04 0.04 -0.11 -0.04 2.39 2.24 1k5oA1 GLN 60 HE21 -0.02 0.00 -0.12 -0.04 6.97 6.79 1k5oA1 GLN 60 HE22 -0.01 -0.05 -0.05 -0.04 7.69 7.54 1k5oA1 GLY 61 H -0.01 0.37 -0.20 -0.55 8.43 8.05 1k5oA1 GLY 61 HA2 -0.02 0.04 0.50 -0.51 4.01 4.01 1k5oA1 GLY 61 HA3 -0.01 0.01 0.30 -0.51 4.01 3.80 1k5oA1 LEU 62 H -0.01 0.14 -0.65 -0.55 8.37 7.30 1k5oA1 LEU 62 HA 0.00 -0.00 0.41 -0.75 4.35 4.00 1k5oA1 LEU 62 HB2 -0.01 0.20 0.26 -0.04 1.64 2.05 1k5oA1 LEU 62 HB3 0.00 0.01 0.03 -0.04 1.64 1.64 1k5oA1 LEU 62 HG 0.01 0.32 0.04 -0.04 1.64 1.97 1k5oA1 LEU 62 HD13 0.03 -0.07 -0.00 -0.04 0.93 0.84 1k5oA1 LEU 62 HD23 0.01 -0.01 0.05 -0.04 0.89 0.90 1k5oA1 LEU 63 H -0.03 0.29 -0.06 -0.55 8.37 8.02 1k5oA1 LEU 63 HA 0.06 0.19 0.78 -0.75 4.35 4.62 1k5oA1 LEU 63 HB2 0.18 0.02 0.02 -0.04 1.64 1.82 1k5oA1 LEU 63 HB3 0.04 -0.12 -0.09 -0.04 1.64 1.43 1k5oA1 LEU 63 HG -0.14 0.09 -0.34 -0.04 1.64 1.21 1k5oA1 LEU 63 HD13 -0.30 0.07 -0.41 -0.04 0.93 0.25 1k5oA1 LEU 63 HD23 -0.14 0.01 -0.08 -0.04 0.89 0.64 1k5oA1 LYS 64 H -0.04 0.14 -0.26 -0.55 8.42 7.71 1k5oA1 LYS 64 HA -0.05 0.09 0.33 -0.75 4.32 3.94 1k5oA1 LYS 64 HB2 -0.02 0.08 -0.66 -0.04 1.87 1.22 1k5oA1 LYS 64 HB3 -0.05 0.01 0.30 -0.04 1.79 2.00 1k5oA1 LYS 64 HG2 -0.04 -0.19 0.17 -0.04 1.46 1.36 1k5oA1 LYS 64 HG3 -0.02 0.06 0.04 -0.04 1.46 1.50 1k5oA1 LYS 64 HD2 -0.02 0.07 -0.00 -0.04 1.69 1.70 1k5oA1 LYS 64 HD3 -0.03 -0.03 0.07 -0.04 1.68 1.64 1k5oA1 LYS 64 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 1k5oA1 LYS 64 HE3 -0.02 -0.03 0.04 -0.04 2.99 2.93 1k5oA1 SER 65 H -0.06 0.14 0.17 -0.55 8.46 8.16 1k5oA1 SER 65 HA -0.08 -0.03 0.39 -0.75 4.49 4.02 1k5oA1 SER 65 HB2 -0.10 0.04 0.10 -0.04 3.95 3.95 1k5oA1 SER 65 HB3 -0.08 0.03 0.07 -0.04 3.93 3.91 1k5oA1 CYS 66 H -0.18 0.07 -0.51 -0.55 8.50 7.33 1k5oA1 CYS 66 HA -0.35 -0.04 0.35 -0.75 4.58 3.78 1k5oA1 CYS 66 HB2 -0.40 0.08 -0.07 -0.04 2.97 2.53 1k5oA1 CYS 66 HB3 -1.18 0.05 0.06 -0.04 2.97 1.86 1k5oA1 THR 67 H -0.18 1.85 -0.40 -0.55 8.28 9.00 1k5oA1 THR 67 HA -0.29 0.33 0.47 -0.75 4.39 4.15 1k5oA1 THR 67 HB -0.13 -0.15 0.08 -0.04 4.32 4.08 1k5oA1 THR 67 HG23 -0.08 -0.04 -0.13 -0.04 1.22 0.93 1k5oA1 ASN 68 H -0.11 -0.05 -0.15 -0.55 8.53 7.67 1k5oA1 ASN 68 HA -0.06 -0.18 0.25 -0.75 4.76 4.02 1k5oA1 ASN 68 HB2 -0.06 -0.18 0.14 -0.04 2.88 2.74 1k5oA1 ASN 68 HB3 -0.10 0.23 0.06 -0.04 2.79 2.94 1k5oA1 ASN 68 HD21 -0.18 0.04 -1.17 -0.04 7.03 5.68 1k5oA1 ASN 68 HD22 -0.16 0.22 -0.25 -0.04 7.74 7.50 1k5oA1 PRO 69 HA -0.01 -0.07 0.40 -0.51 4.44 4.25 1k5oA1 PRO 69 HB2 0.00 -0.06 0.07 -0.04 2.28 2.25 1k5oA1 PRO 69 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.06 1k5oA1 PRO 69 HG2 -0.02 0.08 0.16 -0.04 2.03 2.21 1k5oA1 PRO 69 HG3 -0.01 -0.01 0.11 -0.04 2.03 2.07 1k5oA1 PRO 69 HD2 -0.05 0.19 0.21 -0.04 3.68 4.00 1k5oA1 PRO 69 HD3 -0.03 0.03 0.17 -0.04 3.65 3.78 1k5oA1 THR 70 H 0.01 0.07 0.11 -0.55 8.28 7.91 1k5oA1 THR 70 HA 0.06 0.17 0.88 -0.75 4.39 4.74 1k5oA1 THR 70 HB 0.02 -0.27 0.16 -0.04 4.32 4.18 1k5oA1 THR 70 HG23 -0.21 0.07 -0.18 -0.04 1.22 0.85 1k5oA1 GLU 71 H 0.09 0.18 0.09 -0.55 8.60 8.42 1k5oA1 GLU 71 HA 0.09 0.24 0.91 -0.75 4.29 4.77 1k5oA1 GLU 71 HB2 0.05 0.01 0.04 -0.04 2.09 2.15 1k5oA1 GLU 71 HB3 0.06 0.04 0.04 -0.04 1.99 2.09 1k5oA1 GLU 71 HG2 0.05 0.02 0.02 -0.04 2.34 2.39 1k5oA1 GLU 71 HG3 0.05 0.04 0.09 -0.04 2.34 2.48 1k5oA1 ASN 72 H 0.13 0.11 0.18 -0.55 8.53 8.40 1k5oA1 ASN 72 HA 0.09 0.16 0.57 -0.75 4.76 4.83 1k5oA1 ASN 72 HB2 0.10 -0.01 0.17 -0.04 2.88 3.11 1k5oA1 ASN 72 HB3 0.15 0.09 0.01 -0.04 2.79 3.00 1k5oA1 ASN 72 HD21 0.07 0.03 0.03 -0.04 7.03 7.12 1k5oA1 ASN 72 HD22 0.04 0.02 0.02 -0.04 7.74 7.79 1k5oA1 PHE 73 H 0.33 0.04 -0.18 -0.55 8.34 7.97 1k5oA1 PHE 73 HA 0.65 0.14 0.47 -0.75 4.62 5.12 1k5oA1 PHE 73 HB2 0.10 0.19 0.12 -0.04 3.15 3.52 1k5oA1 PHE 73 HB3 0.12 -0.00 0.06 -0.04 3.06 3.19 1k5oA1 PHE 73 HD2 0.06 0.10 -0.28 -0.04 7.28 7.11 1k5oA1 PHE 73 HE2 -0.54 -0.02 -0.24 -0.04 7.38 6.54 1k5oA1 PHE 73 HZ -0.99 -0.12 -0.25 -0.04 7.32 5.92 1k5oA1 VAL 74 H 0.37 0.10 -0.45 -0.55 8.24 7.71 1k5oA1 VAL 74 HA 0.43 0.03 0.33 -0.75 4.13 4.17 1k5oA1 VAL 74 HB 0.20 0.04 0.07 -0.04 2.12 2.39 1k5oA1 VAL 74 HG13 0.14 0.01 0.03 -0.04 0.97 1.10 1k5oA1 VAL 74 HG23 0.11 0.00 -0.12 -0.04 0.95 0.91 1k5oA1 GLN 75 H 0.16 0.16 -0.61 -0.55 8.47 7.63 1k5oA1 GLN 75 HA 0.01 0.07 0.35 -0.75 4.36 4.04 1k5oA1 GLN 75 HB2 0.04 0.12 0.17 -0.04 2.15 2.45 1k5oA1 GLN 75 HB3 0.04 0.17 0.15 -0.04 2.02 2.33 1k5oA1 GLN 75 HG2 -0.05 -0.01 -0.13 -0.04 2.40 2.18 1k5oA1 GLN 75 HG3 -0.03 -0.02 0.06 -0.04 2.39 2.36 1k5oA1 GLN 75 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 1k5oA1 GLN 75 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 1k5oA1 GLU 76 H -0.03 0.33 -0.40 -0.55 8.60 7.96 1k5oA1 GLU 76 HA -0.43 -0.00 0.27 -0.75 4.29 3.38 1k5oA1 GLU 76 HB2 -0.40 0.20 0.21 -0.04 2.09 2.06 1k5oA1 GLU 76 HB3 -2.41 -0.07 -0.06 -0.04 1.99 -0.59 1k5oA1 GLU 76 HG2 -0.52 0.08 0.20 -0.04 2.34 2.06 1k5oA1 GLU 76 HG3 -0.48 -0.15 -0.17 -0.04 2.34 1.50 1k5oA1 LEU 77 H -0.24 0.43 -0.21 -0.55 8.37 7.81 1k5oA1 LEU 77 HA -0.22 -0.04 0.24 -0.75 4.35 3.57 1k5oA1 LEU 77 HB2 0.34 0.01 0.11 -0.04 1.64 2.06 1k5oA1 LEU 77 HB3 0.08 0.18 -0.03 -0.04 1.64 1.84 1k5oA1 LEU 77 HG 0.25 -0.01 -0.39 -0.04 1.64 1.44 1k5oA1 LEU 77 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.79 1k5oA1 LEU 77 HD23 0.83 -0.01 -0.11 -0.04 0.89 1.55 1k5oA1 LEU 78 H -0.12 0.33 -0.82 -0.55 8.37 7.23 1k5oA1 LEU 78 HA -0.09 0.01 0.37 -0.75 4.35 3.88 1k5oA1 LEU 78 HB2 -0.06 0.05 0.23 -0.04 1.64 1.82 1k5oA1 LEU 78 HB3 -0.10 -0.03 0.19 -0.04 1.64 1.65 1k5oA1 LEU 78 HG -0.05 -0.06 -0.02 -0.04 1.64 1.47 1k5oA1 LEU 78 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 1k5oA1 LEU 78 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 1k5oA1 VAL 79 H -0.22 0.39 0.07 -0.55 8.24 7.93 1k5oA1 VAL 79 HA -0.15 -0.00 0.38 -0.75 4.13 3.61 1k5oA1 VAL 79 HB -0.29 0.09 0.11 -0.04 2.12 1.99 1k5oA1 VAL 79 HG13 -0.19 -0.01 -0.03 -0.04 0.97 0.70 1k5oA1 VAL 79 HG23 -0.13 -0.02 0.05 -0.04 0.95 0.81 1k5oA1 LYS 80 H -0.33 0.38 -0.91 -0.55 8.42 7.01 1k5oA1 LYS 80 HA -0.31 0.13 0.86 -0.75 4.32 4.24 1k5oA1 LYS 80 HB2 -0.54 -0.06 -0.11 -0.04 1.87 1.12 1k5oA1 LYS 80 HB3 -0.61 0.09 -0.08 -0.04 1.79 1.15 1k5oA1 LYS 80 HG2 -2.23 0.03 -0.11 -0.04 1.46 -0.89 1k5oA1 LYS 80 HG3 -0.93 0.04 -0.36 -0.04 1.46 0.17 1k5oA1 LYS 80 HD2 -0.41 -0.01 0.20 -0.04 1.69 1.43 1k5oA1 LYS 80 HD3 -0.61 0.08 -0.01 -0.04 1.68 1.10 1k5oA1 LYS 80 HE2 -0.67 0.12 -0.12 -0.04 2.99 2.28 1k5oA1 LYS 80 HE3 -0.29 -0.15 -0.04 -0.04 2.99 2.47 1k5oA1 LEU 81 H -0.28 1.28 0.32 -0.55 8.37 9.14 1k5oA1 LEU 81 HA -0.41 -0.12 0.34 -0.75 4.35 3.40 1k5oA1 LEU 81 HB2 -0.26 -0.10 0.11 -0.04 1.64 1.35 1k5oA1 LEU 81 HB3 -0.17 0.26 0.19 -0.04 1.64 1.88 1k5oA1 LEU 81 HG -0.10 0.02 -0.33 -0.04 1.64 1.19 1k5oA1 LEU 81 HD13 -0.11 -0.03 -0.20 -0.04 0.93 0.55 1k5oA1 LEU 81 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.77 1k5oA1 ARG 82 H -0.15 0.09 -0.98 -0.55 8.46 6.87 1k5oA1 ARG 82 HA 0.03 0.08 0.48 -0.75 4.34 4.17 1k5oA1 ARG 82 HB2 -0.06 0.03 -0.03 -0.04 1.90 1.80 1k5oA1 ARG 82 HB3 -0.07 0.00 -0.08 -0.04 1.80 1.62 1k5oA1 ARG 82 HG2 -0.01 -0.00 0.04 -0.04 1.67 1.66 1k5oA1 ARG 82 HG3 0.00 0.00 0.02 -0.04 1.67 1.65 1k5oA1 ARG 82 HD2 -0.04 0.03 -0.02 -0.04 3.22 3.15 1k5oA1 ARG 82 HD3 -0.03 -0.05 -0.01 -0.04 3.22 3.08 1k5oA1 GLY 83 H -0.15 0.83 0.00 -0.55 8.43 8.57 1k5oA1 GLY 83 HA2 -0.05 -0.04 0.33 -0.51 4.01 3.74 1k5oA1 GLY 83 HA3 -0.10 0.02 0.44 -0.51 4.01 3.87 1k5oA1 LEU 84 H -0.02 -0.01 0.11 -0.55 8.37 7.91 1k5oA1 LEU 84 HA 0.07 0.28 0.76 -0.75 4.35 4.71 1k5oA1 LEU 84 HB2 0.07 -0.12 0.03 -0.04 1.64 1.58 1k5oA1 LEU 84 HB3 0.06 0.02 0.10 -0.04 1.64 1.78 1k5oA1 LEU 84 HG 0.01 -0.00 -0.52 -0.04 1.64 1.09 1k5oA1 LEU 84 HD13 0.03 -0.08 -0.05 -0.04 0.93 0.79 1k5oA1 LEU 84 HD23 0.02 0.06 -0.02 -0.04 0.89 0.90 1k5oA1 HIS 85 H 0.02 0.07 -0.02 -0.55 8.41 7.93 1k5oA1 HIS 85 HA 0.06 0.01 0.29 -0.75 4.63 4.24 1k5oA1 HIS 85 HB2 0.03 0.24 -0.64 -0.04 3.26 2.85 1k5oA1 HIS 85 HB3 0.05 -0.07 0.24 -0.04 3.20 3.39 1k5oA1 HIS 85 HD2 -0.01 0.04 -0.18 -0.04 6.97 6.78 1k5oA1 HIS 85 HE1 0.02 -0.04 -0.10 -0.04 7.75 7.58 1k5oA1 LYS 86 H 0.18 -0.03 -0.24 -0.55 8.42 7.77 1k5oA1 LYS 86 HA 0.24 0.30 0.35 -0.75 4.32 4.46 1k5oA1 LYS 86 HB2 0.10 -0.04 0.03 -0.04 1.87 1.92 1k5oA1 LYS 86 HB3 0.14 0.33 0.03 -0.04 1.79 2.25 1k5oA1 LYS 86 HG2 0.13 0.27 -0.64 -0.04 1.46 1.18 1k5oA1 LYS 86 HG3 0.11 -0.11 -0.13 -0.04 1.46 1.28 1k5oA1 LYS 86 HD2 0.07 -0.02 -0.05 -0.04 1.69 1.64 1k5oA1 LYS 86 HD3 0.07 0.06 -0.08 -0.04 1.68 1.70 1k5oA1 LYS 86 HE2 0.05 0.02 -0.03 -0.04 2.99 2.99 1k5oA1 LYS 86 HE3 0.06 -0.05 -0.04 -0.04 2.99 2.92