============================================================================= 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. HIS 2 0.900 -15.903 57.936 34.030 -99.200 -91.000 TYR 6 0.840 -15.289 57.897 22.140 -99.200 -91.000 TYR 7 0.840 -23.168 59.381 21.184 -99.200 -91.000 TYR 11 0.840 -22.464 61.905 8.373 -99.200 -91.000 PHE 16 1.000 -34.439 61.744 5.354 -99.200 -91.000 TYR 18 0.840 -27.942 61.376 5.977 -99.200 -91.000 HIS 20 0.900 -20.393 57.874 11.824 -99.200 -91.000 HIS 35 0.900 -34.569 43.588 14.912 -99.200 -91.000 TRP 42 1.040 -32.058 53.815 18.618 -99.200 -91.000 TRP6 42 1.020 -31.930 55.692 20.035 -99.200 -91.000 TRP 53 1.040 -30.382 61.641 16.457 -99.200 -91.000 TRP6 53 1.020 -29.534 62.230 14.336 -99.200 -91.000 HIS 55 0.900 -29.995 50.771 13.314 -99.200 -91.000 TYR 56 0.840 -29.416 55.952 7.607 -99.200 -91.000 HIS 59 0.900 -20.436 50.945 7.814 -99.200 -91.000 HIS 64 0.900 -16.952 49.318 15.265 -99.200 -91.000 PHE 68 1.000 -28.716 55.506 15.851 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dksA1 SER 2 HA 0.08 -0.09 0.27 -0.75 4.49 3.99 1dksA1 HIS 3 H 0.16 0.11 0.11 -0.55 8.41 8.25 1dksA1 HIS 3 HA 0.01 0.13 0.60 -0.75 4.63 4.62 1dksA1 HIS 3 HB2 0.02 -0.01 0.13 -0.04 3.26 3.36 1dksA1 HIS 3 HB3 0.02 -0.01 0.04 -0.04 3.20 3.21 1dksA1 HIS 3 HD2 0.01 -0.00 0.03 -0.04 6.97 6.97 1dksA1 HIS 3 HE1 0.01 -0.02 0.05 -0.04 7.75 7.75 1dksA1 LYS 4 H 0.08 0.15 -0.49 -0.55 8.42 7.61 1dksA1 LYS 4 HA -0.02 0.09 0.56 -0.75 4.32 4.19 1dksA1 GLN 5 H -0.15 -0.02 0.18 -0.55 8.47 7.93 1dksA1 GLN 5 HA 0.05 0.17 0.79 -0.75 4.36 4.61 1dksA1 GLN 5 HB2 -0.04 -0.01 0.03 -0.04 2.15 2.10 1dksA1 GLN 5 HB3 0.00 -0.03 0.00 -0.04 2.02 1.95 1dksA1 GLN 5 HG2 0.01 0.08 -0.42 -0.04 2.40 2.03 1dksA1 GLN 5 HG3 0.00 0.00 -0.06 -0.04 2.39 2.29 1dksA1 GLN 5 HE21 0.03 -0.05 0.04 -0.04 6.97 6.95 1dksA1 GLN 5 HE22 0.02 0.05 0.01 -0.04 7.69 7.72 1dksA1 ILE 6 H -0.20 -0.05 0.19 -0.55 8.25 7.64 1dksA1 ILE 6 HA -0.16 0.30 0.70 -0.75 4.18 4.26 1dksA1 ILE 6 HB -0.13 -0.03 0.11 -0.04 1.89 1.80 1dksA1 ILE 6 HG12 -0.08 0.02 -0.03 -0.04 1.49 1.37 1dksA1 ILE 6 HG13 -0.07 -0.07 0.04 -0.04 1.21 1.07 1dksA1 ILE 6 HG23 -0.47 -0.02 -0.21 -0.04 0.93 0.19 1dksA1 ILE 6 HD13 -0.01 0.04 -0.16 -0.04 0.88 0.71 1dksA1 TYR 7 H -0.17 0.35 0.28 -0.55 8.29 8.20 1dksA1 TYR 7 HA -0.02 0.13 0.91 -0.75 4.56 4.83 1dksA1 TYR 7 HB2 -0.04 0.03 0.07 -0.04 3.06 3.08 1dksA1 TYR 7 HB3 -0.01 0.03 -0.03 -0.04 2.98 2.93 1dksA1 TYR 7 HD2 0.02 0.05 -0.06 -0.04 7.15 7.12 1dksA1 TYR 7 HE2 0.03 -0.01 -0.10 -0.04 6.85 6.73 1dksA1 TYR 8 H 0.31 0.20 0.18 -0.55 8.29 8.43 1dksA1 TYR 8 HA -0.12 0.14 0.87 -0.75 4.56 4.69 1dksA1 TYR 8 HB2 -0.08 0.01 0.08 -0.04 3.06 3.03 1dksA1 TYR 8 HB3 -0.19 0.03 0.05 -0.04 2.98 2.82 1dksA1 TYR 8 HD2 -0.20 -0.01 -0.03 -0.04 7.15 6.87 1dksA1 TYR 8 HE2 -0.19 0.01 -0.12 -0.04 6.85 6.51 1dksA1 SER 9 H -0.21 0.15 0.16 -0.55 8.46 8.01 1dksA1 SER 9 HA -0.04 0.15 0.76 -0.75 4.49 4.60 1dksA1 SER 9 HB2 -0.15 -0.08 0.19 -0.04 3.95 3.87 1dksA1 SER 9 HB3 -0.45 0.07 0.09 -0.04 3.93 3.60 1dksA1 ASP 10 H 0.03 0.09 0.14 -0.55 8.40 8.11 1dksA1 ASP 10 HA 0.04 0.11 0.50 -0.75 4.63 4.52 1dksA1 ASP 10 HB2 0.08 -0.02 0.10 -0.04 2.71 2.84 1dksA1 ASP 10 HB3 0.10 0.03 -0.11 -0.04 2.70 2.68 1dksA1 LYS 11 H 0.07 0.10 0.09 -0.55 8.42 8.13 1dksA1 LYS 11 HA 0.03 0.35 0.53 -0.75 4.32 4.47 1dksA1 LYS 11 HB2 0.09 -0.08 0.18 -0.04 1.87 2.02 1dksA1 LYS 11 HB3 0.12 -0.01 0.13 -0.04 1.79 1.99 1dksA1 LYS 11 HG2 0.28 -0.05 0.00 -0.04 1.46 1.66 1dksA1 LYS 11 HG3 0.34 0.13 -0.00 -0.04 1.46 1.89 1dksA1 LYS 11 HD2 0.07 0.05 0.01 -0.04 1.69 1.77 1dksA1 LYS 11 HD3 0.09 -0.04 0.07 -0.04 1.68 1.75 1dksA1 LYS 11 HE2 0.29 -0.01 -0.03 -0.04 2.99 3.20 1dksA1 LYS 11 HE3 0.08 -0.00 -0.00 -0.04 2.99 3.03 1dksA1 TYR 12 H 0.27 0.41 -0.03 -0.55 8.29 8.39 1dksA1 TYR 12 HA 0.06 0.00 0.51 -0.75 4.56 4.37 1dksA1 TYR 12 HB2 0.11 0.05 0.02 -0.04 3.06 3.20 1dksA1 TYR 12 HB3 0.08 -0.03 0.05 -0.04 2.98 3.03 1dksA1 TYR 12 HD2 0.17 0.13 -0.00 -0.04 7.15 7.40 1dksA1 TYR 12 HE2 0.09 -0.02 -0.04 -0.04 6.85 6.84 1dksA1 ASP 13 H 0.08 0.11 0.25 -0.55 8.40 8.29 1dksA1 ASP 13 HA -0.24 0.15 1.10 -0.75 4.63 4.88 1dksA1 ASP 13 HB2 -0.14 0.09 0.28 -0.04 2.71 2.90 1dksA1 ASP 13 HB3 -0.06 0.00 0.02 -0.04 2.70 2.62 1dksA1 ASP 14 H -0.16 0.60 0.39 -0.55 8.40 8.68 1dksA1 ASP 14 HA -0.01 0.10 0.59 -0.75 4.63 4.55 1dksA1 ASP 14 HB2 0.03 -0.01 0.12 -0.04 2.71 2.81 1dksA1 ASP 14 HB3 0.02 0.07 -0.25 -0.04 2.70 2.49 1dksA1 GLU 15 H -0.03 0.16 0.10 -0.55 8.60 8.29 1dksA1 GLU 15 HA -0.07 0.15 0.53 -0.75 4.29 4.14 1dksA1 GLU 15 HB2 -0.05 0.06 0.26 -0.04 2.09 2.33 1dksA1 GLU 15 HB3 -0.04 0.03 0.12 -0.04 1.99 2.05 1dksA1 GLU 15 HG2 -0.02 0.02 0.09 -0.04 2.34 2.39 1dksA1 GLU 15 HG3 -0.02 -0.05 0.12 -0.04 2.34 2.36 1dksA1 GLU 16 H -0.15 0.52 -0.07 -0.55 8.60 8.35 1dksA1 GLU 16 HA -0.27 0.13 0.45 -0.75 4.29 3.84 1dksA1 GLU 16 HB2 -0.10 0.20 -0.02 -0.04 2.09 2.13 1dksA1 GLU 16 HB3 -0.06 -0.13 -0.13 -0.04 1.99 1.63 1dksA1 GLU 16 HG2 -0.01 -0.04 -0.05 -0.04 2.34 2.20 1dksA1 GLU 16 HG3 -0.56 -0.02 -0.22 -0.04 2.34 1.51 1dksA1 PHE 17 H -0.13 0.14 0.09 -0.55 8.34 7.88 1dksA1 PHE 17 HA -0.17 0.18 1.05 -0.75 4.62 4.93 1dksA1 PHE 17 HB2 -0.16 -0.07 -0.03 -0.04 3.15 2.85 1dksA1 PHE 17 HB3 -0.22 0.06 -0.06 -0.04 3.06 2.81 1dksA1 PHE 17 HD2 -0.00 0.12 -0.18 -0.04 7.28 7.18 1dksA1 PHE 17 HE2 0.01 -0.03 -0.09 -0.04 7.38 7.23 1dksA1 PHE 17 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.22 1dksA1 GLU 18 H -0.00 0.72 0.29 -0.55 8.60 9.07 1dksA1 GLU 18 HA -0.20 0.03 0.86 -0.75 4.29 4.22 1dksA1 GLU 18 HB2 -0.12 -0.01 -0.03 -0.04 2.09 1.88 1dksA1 GLU 18 HB3 -0.18 -0.03 0.08 -0.04 1.99 1.82 1dksA1 GLU 18 HG2 0.21 0.13 -0.21 -0.04 2.34 2.43 1dksA1 GLU 18 HG3 -0.00 0.01 -0.03 -0.04 2.34 2.28 1dksA1 TYR 19 H -0.23 0.49 0.18 -0.55 8.29 8.18 1dksA1 TYR 19 HA 0.05 0.18 1.02 -0.75 4.56 5.06 1dksA1 TYR 19 HB2 -0.93 0.22 0.16 -0.04 3.06 2.47 1dksA1 TYR 19 HB3 -0.48 -0.04 0.22 -0.04 2.98 2.65 1dksA1 TYR 19 HD2 -0.03 0.05 -0.08 -0.04 7.15 7.05 1dksA1 TYR 19 HE2 -0.13 -0.02 -0.12 -0.04 6.85 6.54 1dksA1 ARG 20 H -0.15 0.54 0.29 -0.55 8.46 8.59 1dksA1 ARG 20 HA -0.23 0.13 0.27 -0.75 4.34 3.75 1dksA1 ARG 20 HB2 -0.34 0.07 0.04 -0.04 1.90 1.63 1dksA1 ARG 20 HB3 -0.95 -0.02 -0.52 -0.04 1.80 0.27 1dksA1 ARG 20 HG2 -0.64 -0.09 -0.44 -0.04 1.67 0.47 1dksA1 ARG 20 HG3 -0.38 -0.14 -0.09 -0.04 1.67 1.01 1dksA1 ARG 20 HD2 -2.05 -0.00 -0.18 -0.04 3.22 0.95 1dksA1 ARG 20 HD3 -1.05 -0.05 -0.17 -0.04 3.22 1.91 1dksA1 HIS 21 H -0.30 0.13 0.08 -0.55 8.41 7.78 1dksA1 HIS 21 HA -0.04 -0.00 0.65 -0.75 4.63 4.49 1dksA1 HIS 21 HB2 -0.09 0.26 0.11 -0.04 3.26 3.50 1dksA1 HIS 21 HB3 0.02 0.04 0.06 -0.04 3.20 3.28 1dksA1 HIS 21 HD2 -0.06 0.09 -0.20 -0.04 6.97 6.75 1dksA1 HIS 21 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.65 1dksA1 VAL 22 H 0.06 0.12 0.16 -0.55 8.24 8.04 1dksA1 VAL 22 HA -0.34 0.14 0.72 -0.75 4.13 3.89 1dksA1 VAL 22 HB -0.00 -0.04 0.07 -0.04 2.12 2.12 1dksA1 VAL 22 HG13 -0.44 0.00 -0.12 -0.04 0.97 0.37 1dksA1 VAL 22 HG23 -0.40 -0.01 -0.07 -0.04 0.95 0.42 1dksA1 MET 23 H -0.23 0.38 0.29 -0.55 8.47 8.37 1dksA1 MET 23 HA -0.08 0.15 1.06 -0.75 4.52 4.90 1dksA1 MET 23 HB2 0.07 0.02 -0.04 -0.04 2.15 2.15 1dksA1 MET 23 HB3 0.07 -0.05 0.27 -0.04 2.03 2.29 1dksA1 MET 23 HG2 0.16 0.05 -0.15 -0.04 2.63 2.65 1dksA1 MET 23 HG3 -0.00 0.02 -0.03 -0.04 2.56 2.50 1dksA1 MET 23 HE3 0.08 -0.01 -0.04 -0.04 2.10 2.09 1dksA1 LEU 24 H -0.03 0.42 0.22 -0.55 8.37 8.43 1dksA1 LEU 24 HA -0.01 0.02 0.46 -0.75 4.35 4.07 1dksA1 LEU 24 HB2 0.07 0.02 -0.01 -0.04 1.64 1.68 1dksA1 LEU 24 HB3 0.04 0.04 0.00 -0.04 1.64 1.68 1dksA1 LEU 24 HG 0.04 0.01 -0.11 -0.04 1.64 1.54 1dksA1 LEU 24 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.77 1dksA1 LEU 24 HD23 -0.01 -0.03 -0.09 -0.04 0.89 0.72 1dksA1 PRO 25 HA 0.07 0.11 0.51 -0.51 4.44 4.62 1dksA1 PRO 25 HB2 0.02 -0.10 0.02 -0.04 2.28 2.18 1dksA1 PRO 25 HB3 0.04 0.12 0.10 -0.04 2.02 2.23 1dksA1 PRO 25 HG2 0.02 -0.03 0.02 -0.04 2.03 1.99 1dksA1 PRO 25 HG3 0.01 0.08 0.01 -0.04 2.03 2.08 1dksA1 PRO 25 HD2 0.01 0.09 0.16 -0.04 3.68 3.90 1dksA1 PRO 25 HD3 0.00 0.17 -0.02 -0.04 3.65 3.77 1dksA1 LYS 26 H -0.05 0.20 0.19 -0.55 8.42 8.21 1dksA1 LYS 26 HA -0.02 0.05 0.38 -0.75 4.32 3.96 1dksA1 LYS 26 HB2 -0.09 0.01 0.13 -0.04 1.87 1.88 1dksA1 LYS 26 HB3 -0.09 0.01 0.14 -0.04 1.79 1.81 1dksA1 LYS 26 HG2 -0.44 -0.01 0.09 -0.04 1.46 1.06 1dksA1 LYS 26 HG3 -0.40 0.05 0.13 -0.04 1.46 1.19 1dksA1 LYS 26 HD2 -0.17 0.00 0.05 -0.04 1.69 1.54 1dksA1 LYS 26 HD3 -0.16 -0.00 0.05 -0.04 1.68 1.53 1dksA1 LYS 26 HE2 -0.43 -0.01 0.03 -0.04 2.99 2.54 1dksA1 LYS 26 HE3 -0.41 0.03 0.03 -0.04 2.99 2.59 1dksA1 ASP 27 H -0.00 0.07 -0.65 -0.55 8.40 7.27 1dksA1 ASP 27 HA -0.01 0.10 0.45 -0.75 4.63 4.42 1dksA1 ASP 27 HB2 0.00 0.03 0.00 -0.04 2.71 2.70 1dksA1 ASP 27 HB3 0.00 0.03 0.17 -0.04 2.70 2.86 1dksA1 ILE 28 H 0.02 0.03 -0.62 -0.55 8.25 7.12 1dksA1 ILE 28 HA 0.02 0.12 0.63 -0.75 4.18 4.20 1dksA1 ILE 28 HB 0.03 0.12 -0.04 -0.04 1.89 1.96 1dksA1 ILE 28 HG12 0.01 -0.09 -0.63 -0.04 1.49 0.74 1dksA1 ILE 28 HG13 0.02 0.01 -0.06 -0.04 1.21 1.14 1dksA1 ILE 28 HG23 0.03 0.00 -0.01 -0.04 0.93 0.92 1dksA1 ILE 28 HD13 0.02 0.02 0.13 -0.04 0.88 1.00 1dksA1 ALA 29 H 0.03 0.10 0.01 -0.55 8.40 7.99 1dksA1 ALA 29 HA 0.05 0.09 0.21 -0.75 4.34 3.94 1dksA1 ALA 29 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 1dksA1 LYS 30 H 0.01 0.05 -0.41 -0.55 8.42 7.52 1dksA1 LYS 30 HA 0.00 0.12 0.32 -0.75 4.32 4.01 1dksA1 LYS 30 HB2 0.00 0.00 0.02 -0.04 1.87 1.85 1dksA1 LYS 30 HB3 0.00 -0.03 0.02 -0.04 1.79 1.74 1dksA1 LYS 30 HG2 0.01 -0.06 -0.16 -0.04 1.46 1.20 1dksA1 LYS 30 HG3 0.01 0.06 -0.29 -0.04 1.46 1.19 1dksA1 LYS 30 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.57 1dksA1 LYS 30 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.57 1dksA1 LYS 30 HE2 0.01 0.06 -0.09 -0.04 2.99 2.92 1dksA1 LYS 30 HE3 0.01 0.01 -0.07 -0.04 2.99 2.89 1dksA1 LEU 31 H 0.02 0.54 -0.20 -0.55 8.37 8.18 1dksA1 LEU 31 HA 0.02 0.04 0.53 -0.75 4.35 4.18 1dksA1 LEU 31 HB2 0.04 0.05 -0.02 -0.04 1.64 1.67 1dksA1 LEU 31 HB3 0.03 -0.05 0.12 -0.04 1.64 1.70 1dksA1 LEU 31 HG 0.02 0.05 0.10 -0.04 1.64 1.77 1dksA1 LEU 31 HD13 0.02 -0.00 0.04 -0.04 0.93 0.95 1dksA1 LEU 31 HD23 0.02 -0.03 -0.10 -0.04 0.89 0.73 1dksA1 VAL 32 H 0.02 0.36 -0.50 -0.55 8.24 7.57 1dksA1 VAL 32 HA 0.03 0.05 0.59 -0.75 4.13 4.05 1dksA1 VAL 32 HB 0.01 0.38 0.17 -0.04 2.12 2.64 1dksA1 VAL 32 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.78 1dksA1 VAL 32 HG23 0.05 -0.03 -0.09 -0.04 0.95 0.83 1dksA1 PRO 33 HA -0.09 -0.09 0.37 -0.51 4.44 4.12 1dksA1 PRO 33 HB2 -0.46 0.15 0.08 -0.04 2.28 2.01 1dksA1 PRO 33 HB3 -0.80 -0.09 0.02 -0.04 2.02 1.11 1dksA1 PRO 33 HG2 -0.05 -0.06 0.04 -0.04 2.03 1.92 1dksA1 PRO 33 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1dksA1 PRO 33 HD2 0.00 0.01 0.18 -0.04 3.68 3.83 1dksA1 PRO 33 HD3 0.02 0.46 0.35 -0.04 3.65 4.44 1dksA1 LYS 34 H -0.05 0.05 0.19 -0.55 8.42 8.06 1dksA1 LYS 34 HA -0.06 0.18 0.49 -0.75 4.32 4.18 1dksA1 LYS 34 HB2 -0.02 -0.01 0.18 -0.04 1.87 1.98 1dksA1 LYS 34 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.70 1dksA1 LYS 34 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.38 1dksA1 LYS 34 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.41 1dksA1 LYS 34 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.56 1dksA1 LYS 34 HD3 -0.03 0.13 -0.04 -0.04 1.68 1.70 1dksA1 LYS 34 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 1dksA1 LYS 34 HE3 -0.01 -0.11 0.01 -0.04 2.99 2.84 1dksA1 THR 35 H -0.03 -0.00 -0.01 -0.55 8.28 7.68 1dksA1 THR 35 HA -0.02 0.24 0.74 -0.75 4.39 4.60 1dksA1 THR 35 HB 0.04 0.01 0.07 -0.04 4.32 4.39 1dksA1 THR 35 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.16 1dksA1 HIS 36 H -0.27 0.16 -0.20 -0.55 8.41 7.56 1dksA1 HIS 36 HA -0.06 0.16 0.71 -0.75 4.63 4.69 1dksA1 HIS 36 HB2 -0.03 0.02 0.06 -0.04 3.26 3.27 1dksA1 HIS 36 HB3 -0.03 -0.01 -0.18 -0.04 3.20 2.94 1dksA1 HIS 36 HD2 -0.01 -0.09 -0.10 -0.04 6.97 6.72 1dksA1 HIS 36 HE1 0.01 -0.07 -0.06 -0.04 7.75 7.59 1dksA1 LEU 37 H 0.01 0.10 0.09 -0.55 8.37 8.02 1dksA1 LEU 37 HA -0.49 0.08 0.42 -0.75 4.35 3.60 1dksA1 LEU 37 HB2 -0.04 -0.05 0.08 -0.04 1.64 1.59 1dksA1 LEU 37 HB3 -0.19 0.18 0.07 -0.04 1.64 1.67 1dksA1 LEU 37 HG -0.10 -0.07 -0.03 -0.04 1.64 1.40 1dksA1 LEU 37 HD13 -0.03 0.07 -0.05 -0.04 0.93 0.88 1dksA1 LEU 37 HD23 -0.36 -0.01 -0.27 -0.04 0.89 0.22 1dksA1 MET 38 H -0.36 0.09 0.13 -0.55 8.47 7.78 1dksA1 MET 38 HA 0.17 0.15 0.67 -0.75 4.52 4.76 1dksA1 MET 38 HB2 0.56 -0.03 0.06 -0.04 2.15 2.70 1dksA1 MET 38 HB3 0.33 -0.05 0.09 -0.04 2.03 2.35 1dksA1 MET 38 HG2 0.09 0.02 -0.02 -0.04 2.63 2.68 1dksA1 MET 38 HG3 0.04 0.08 -0.00 -0.04 2.56 2.64 1dksA1 MET 38 HE3 0.24 0.01 -0.03 -0.04 2.10 2.28 1dksA1 SER 39 H 0.12 0.08 0.23 -0.55 8.46 8.34 1dksA1 SER 39 HA 0.13 0.26 0.81 -0.75 4.49 4.93 1dksA1 SER 39 HB2 0.00 0.01 0.14 -0.04 3.95 4.06 1dksA1 SER 39 HB3 0.04 0.14 0.06 -0.04 3.93 4.13 1dksA1 GLU 40 H -0.03 0.24 0.15 -0.55 8.60 8.42 1dksA1 GLU 40 HA -1.22 0.12 0.32 -0.75 4.29 2.74 1dksA1 GLU 40 HB2 -0.05 0.15 0.19 -0.04 2.09 2.34 1dksA1 GLU 40 HB3 -0.19 -0.09 0.18 -0.04 1.99 1.85 1dksA1 GLU 40 HG2 -0.38 -0.03 -0.11 -0.04 2.34 1.78 1dksA1 GLU 40 HG3 -0.91 0.01 0.04 -0.04 2.34 1.44 1dksA1 SER 41 H -0.22 0.08 -0.16 -0.55 8.46 7.60 1dksA1 SER 41 HA -0.24 0.09 0.30 -0.75 4.49 3.88 1dksA1 SER 41 HB2 -0.11 0.01 0.10 -0.04 3.95 3.91 1dksA1 SER 41 HB3 -0.09 -0.05 0.06 -0.04 3.93 3.81 1dksA1 GLU 42 H -0.11 0.05 -0.21 -0.55 8.60 7.79 1dksA1 GLU 42 HA 0.02 0.08 0.41 -0.75 4.29 4.05 1dksA1 GLU 42 HB2 0.10 -0.13 0.29 -0.04 2.09 2.30 1dksA1 GLU 42 HB3 0.14 0.10 0.04 -0.04 1.99 2.22 1dksA1 GLU 42 HG2 0.07 0.06 0.07 -0.04 2.34 2.50 1dksA1 GLU 42 HG3 0.05 -0.08 0.10 -0.04 2.34 2.36 1dksA1 TRP 43 H -0.11 0.41 -0.06 -0.55 7.97 7.66 1dksA1 TRP 43 HA 0.13 0.13 0.67 -0.75 4.62 4.79 1dksA1 TRP 43 HB2 0.30 -0.03 0.02 -0.04 3.23 3.47 1dksA1 TRP 43 HB3 0.27 -0.02 0.01 -0.04 3.23 3.45 1dksA1 TRP 43 HD1 0.34 -0.06 -0.26 -0.04 7.22 7.20 1dksA1 TRP 43 HE1 0.37 0.01 -0.21 -0.04 10.20 10.34 1dksA1 TRP 43 HE3 0.07 0.00 -0.57 -0.04 7.59 7.05 1dksA1 TRP 43 HZ2 0.20 0.18 -0.07 -0.04 7.44 7.71 1dksA1 TRP 43 HZ3 0.01 0.08 -0.09 -0.04 7.13 7.09 1dksA1 TRP 43 HH2 0.08 0.05 -0.18 -0.04 7.19 7.10 1dksA1 ARG 44 H -0.39 0.52 -0.10 -0.55 8.46 7.95 1dksA1 ARG 44 HA 0.31 0.23 0.46 -0.75 4.34 4.58 1dksA1 ARG 44 HB2 -0.31 0.06 0.14 -0.04 1.90 1.76 1dksA1 ARG 44 HB3 -0.06 -0.04 0.01 -0.04 1.80 1.67 1dksA1 ARG 44 HG2 0.09 0.07 0.08 -0.04 1.67 1.87 1dksA1 ARG 44 HG3 -0.99 -0.00 0.03 -0.04 1.67 0.67 1dksA1 ARG 44 HD2 -0.33 -0.06 -0.09 -0.04 3.22 2.70 1dksA1 ARG 44 HD3 -0.09 -0.03 -0.01 -0.04 3.22 3.06 1dksA1 ASN 45 H 0.02 0.36 -0.35 -0.55 8.53 8.00 1dksA1 ASN 45 HA 0.03 0.01 0.28 -0.75 4.76 4.32 1dksA1 ASN 45 HB2 0.02 0.12 0.19 -0.04 2.88 3.17 1dksA1 ASN 45 HB3 0.05 0.06 -0.00 -0.04 2.79 2.86 1dksA1 ASN 45 HD21 0.02 -0.05 0.01 -0.04 7.03 6.96 1dksA1 ASN 45 HD22 0.03 0.04 -0.01 -0.04 7.74 7.76 1dksA1 LEU 46 H 0.16 0.22 -0.40 -0.55 8.37 7.81 1dksA1 LEU 46 HA 0.08 0.06 0.44 -0.75 4.35 4.17 1dksA1 LEU 46 HB2 0.20 0.09 0.09 -0.04 1.64 1.98 1dksA1 LEU 46 HB3 0.10 -0.06 0.03 -0.04 1.64 1.66 1dksA1 LEU 46 HG 0.15 0.12 0.10 -0.04 1.64 1.98 1dksA1 LEU 46 HD13 0.16 -0.03 -0.02 -0.04 0.93 1.00 1dksA1 LEU 46 HD23 0.07 0.03 -0.10 -0.04 0.89 0.85 1dksA1 GLY 47 H 0.14 0.41 -0.48 -0.55 8.43 7.96 1dksA1 GLY 47 HA2 0.09 0.05 0.22 -0.51 4.01 3.86 1dksA1 GLY 47 HA3 0.07 0.12 0.79 -0.51 4.01 4.49 1dksA1 VAL 48 H 0.23 0.26 -0.02 -0.55 8.24 8.17 1dksA1 VAL 48 HA 0.14 0.03 0.44 -0.75 4.13 3.98 1dksA1 VAL 48 HB 0.40 0.02 -0.05 -0.04 2.12 2.45 1dksA1 VAL 48 HG13 -0.29 -0.03 -0.25 -0.04 0.97 0.36 1dksA1 VAL 48 HG23 0.10 -0.01 -0.08 -0.04 0.95 0.92 1dksA1 GLN 49 H 0.24 0.18 0.14 -0.55 8.47 8.50 1dksA1 GLN 49 HA 0.22 0.16 0.90 -0.75 4.36 4.89 1dksA1 GLN 49 HB2 0.03 -0.02 0.14 -0.04 2.15 2.26 1dksA1 GLN 49 HB3 0.04 -0.04 -0.03 -0.04 2.02 1.95 1dksA1 GLN 49 HG2 0.10 0.01 -0.11 -0.04 2.40 2.35 1dksA1 GLN 49 HG3 0.11 0.19 -0.26 -0.04 2.39 2.39 1dksA1 GLN 49 HE21 0.04 -0.04 0.01 -0.04 6.97 6.94 1dksA1 GLN 49 HE22 0.06 0.14 0.03 -0.04 7.69 7.87 1dksA1 GLN 50 H 0.24 0.35 0.09 -0.55 8.47 8.60 1dksA1 GLN 50 HA -0.02 0.09 0.49 -0.75 4.36 4.16 1dksA1 GLN 50 HB2 -0.09 -0.06 0.02 -0.04 2.15 1.98 1dksA1 GLN 50 HB3 -0.28 0.11 -0.28 -0.04 2.02 1.53 1dksA1 GLN 50 HG2 -0.39 -0.02 -0.37 -0.04 2.40 1.58 1dksA1 GLN 50 HG3 -0.02 0.13 -0.37 -0.04 2.39 2.09 1dksA1 GLN 50 HE21 -4.01 -0.05 -0.22 -0.04 6.97 2.65 1dksA1 GLN 50 HE22 -3.04 0.04 -0.24 -0.04 7.69 4.41 1dksA1 SER 51 H 0.28 0.13 0.08 -0.55 8.46 8.41 1dksA1 SER 51 HA 0.13 0.03 0.44 -0.75 4.49 4.34 1dksA1 SER 51 HB2 -0.04 -0.05 0.01 -0.04 3.95 3.83 1dksA1 SER 51 HB3 0.06 0.06 0.11 -0.04 3.93 4.11 1dksA1 GLN 52 H 0.12 0.12 0.21 -0.55 8.47 8.37 1dksA1 GLN 52 HA 0.28 0.11 0.38 -0.75 4.36 4.36 1dksA1 GLN 52 HB2 0.08 0.02 0.17 -0.04 2.15 2.38 1dksA1 GLN 52 HB3 0.06 -0.04 0.12 -0.04 2.02 2.11 1dksA1 GLN 52 HG2 0.08 0.05 -0.22 -0.04 2.40 2.26 1dksA1 GLN 52 HG3 0.07 -0.01 0.08 -0.04 2.39 2.48 1dksA1 GLN 52 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.93 1dksA1 GLN 52 HE22 0.03 0.02 -0.06 -0.04 7.69 7.64 1dksA1 GLY 53 H -0.03 -0.02 -0.38 -0.55 8.43 7.46 1dksA1 GLY 53 HA2 0.03 0.06 0.36 -0.51 4.01 3.95 1dksA1 GLY 53 HA3 -0.14 -0.03 0.27 -0.51 4.01 3.60 1dksA1 TRP 54 H 0.25 0.38 -0.39 -0.55 7.97 7.66 1dksA1 TRP 54 HA 0.09 0.10 0.40 -0.75 4.62 4.45 1dksA1 TRP 54 HB2 -0.13 0.07 -0.06 -0.04 3.23 3.07 1dksA1 TRP 54 HB3 -0.21 -0.08 -0.12 -0.04 3.23 2.78 1dksA1 TRP 54 HD1 -0.11 0.11 -0.10 -0.04 7.22 7.08 1dksA1 TRP 54 HE1 -0.10 -0.09 -0.04 -0.04 10.20 9.94 1dksA1 TRP 54 HE3 0.07 -0.01 -0.29 -0.04 7.59 7.32 1dksA1 TRP 54 HZ2 -0.06 -0.03 -0.12 -0.04 7.44 7.19 1dksA1 TRP 54 HZ3 0.01 0.17 -0.27 -0.04 7.13 7.00 1dksA1 TRP 54 HH2 -0.07 0.18 -0.42 -0.04 7.19 6.85 1dksA1 VAL 55 H 0.56 0.44 0.36 -0.55 8.24 9.05 1dksA1 VAL 55 HA 0.50 0.09 0.89 -0.75 4.13 4.87 1dksA1 VAL 55 HB 0.21 0.09 0.13 -0.04 2.12 2.51 1dksA1 VAL 55 HG13 0.21 -0.03 -0.27 -0.04 0.97 0.84 1dksA1 VAL 55 HG23 0.21 0.04 -0.15 -0.04 0.95 1.00 1dksA1 HIS 56 H 0.48 0.18 0.05 -0.55 8.41 8.57 1dksA1 HIS 56 HA -0.29 0.15 0.50 -0.75 4.63 4.23 1dksA1 HIS 56 HB2 0.05 -0.04 0.05 -0.04 3.26 3.28 1dksA1 HIS 56 HB3 0.10 0.09 0.23 -0.04 3.20 3.58 1dksA1 HIS 56 HD2 -0.29 -0.16 -0.22 -0.04 6.97 6.26 1dksA1 HIS 56 HE1 -0.14 0.10 -0.01 -0.04 7.75 7.65 1dksA1 TYR 57 H 0.41 0.36 0.38 -0.55 8.29 8.89 1dksA1 TYR 57 HA 0.03 0.14 0.72 -0.75 4.56 4.69 1dksA1 TYR 57 HB2 -0.06 -0.05 0.07 -0.04 3.06 2.98 1dksA1 TYR 57 HB3 -0.03 0.03 -0.02 -0.04 2.98 2.91 1dksA1 TYR 57 HD2 -0.07 0.02 -0.01 -0.04 7.15 7.04 1dksA1 TYR 57 HE2 -0.17 0.04 -0.37 -0.04 6.85 6.30 1dksA1 MET 58 H -0.27 0.26 0.03 -0.55 8.47 7.95 1dksA1 MET 58 HA -0.19 0.06 0.48 -0.75 4.52 4.11 1dksA1 MET 58 HB2 -0.56 0.13 -0.35 -0.04 2.15 1.32 1dksA1 MET 58 HB3 -0.84 -0.04 -0.10 -0.04 2.03 1.01 1dksA1 MET 58 HG2 -0.19 0.10 -0.17 -0.04 2.63 2.33 1dksA1 MET 58 HG3 -0.15 -0.04 0.13 -0.04 2.56 2.46 1dksA1 MET 58 HE3 -0.12 -0.01 -0.08 -0.04 2.10 1.85 1dksA1 ILE 59 H -0.11 0.17 0.11 -0.55 8.25 7.86 1dksA1 ILE 59 HA 0.01 0.14 0.74 -0.75 4.18 4.31 1dksA1 ILE 59 HB -0.07 -0.05 0.10 -0.04 1.89 1.83 1dksA1 ILE 59 HG12 -0.05 0.07 -0.06 -0.04 1.49 1.41 1dksA1 ILE 59 HG13 -0.15 -0.12 -0.19 -0.04 1.21 0.71 1dksA1 ILE 59 HG23 -0.04 0.01 -0.22 -0.04 0.93 0.63 1dksA1 ILE 59 HD13 -0.11 0.04 -0.17 -0.04 0.88 0.60 1dksA1 HIS 60 H 0.01 0.32 0.09 -0.55 8.41 8.27 1dksA1 HIS 60 HA -0.12 0.04 0.57 -0.75 4.63 4.36 1dksA1 HIS 60 HB2 -0.17 0.03 0.03 -0.04 3.26 3.11 1dksA1 HIS 60 HB3 -0.14 0.15 0.11 -0.04 3.20 3.28 1dksA1 HIS 60 HD2 -0.19 0.10 0.01 -0.04 6.97 6.84 1dksA1 HIS 60 HE1 -0.08 -0.01 -0.04 -0.04 7.75 7.58 1dksA1 GLU 61 H -0.01 0.27 0.06 -0.55 8.60 8.38 1dksA1 GLU 61 HA -0.08 0.05 0.19 -0.75 4.29 3.70 1dksA1 GLU 61 HB2 -0.05 -0.03 0.15 -0.04 2.09 2.12 1dksA1 GLU 61 HB3 -0.06 -0.01 0.00 -0.04 1.99 1.89 1dksA1 GLU 61 HG2 -0.03 0.08 0.10 -0.04 2.34 2.45 1dksA1 GLU 61 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.28 1dksA1 PRO 62 HA -0.12 0.02 0.34 -0.51 4.44 4.18 1dksA1 PRO 62 HB2 -0.36 -0.03 0.04 -0.04 2.28 1.89 1dksA1 PRO 62 HB3 -0.12 0.01 0.04 -0.04 2.02 1.91 1dksA1 PRO 62 HG2 -0.07 0.03 0.02 -0.04 2.03 1.98 1dksA1 PRO 62 HG3 -0.08 0.03 0.06 -0.04 2.03 2.00 1dksA1 PRO 62 HD2 -0.52 0.07 -0.23 -0.04 3.68 2.96 1dksA1 PRO 62 HD3 -0.09 0.05 0.11 -0.04 3.65 3.68 1dksA1 GLU 63 H -0.68 0.10 -0.24 -0.55 8.60 7.23 1dksA1 GLU 63 HA -0.04 0.21 0.96 -0.75 4.29 4.66 1dksA1 GLU 63 HB2 0.19 -0.06 0.10 -0.04 2.09 2.27 1dksA1 GLU 63 HB3 0.01 0.03 -0.01 -0.04 1.99 1.98 1dksA1 GLU 63 HG2 -0.42 -0.05 0.04 -0.04 2.34 1.87 1dksA1 GLU 63 HG3 0.00 0.00 0.07 -0.04 2.34 2.38 1dksA1 PRO 64 HA -0.05 0.12 0.37 -0.51 4.44 4.37 1dksA1 PRO 64 HB2 0.01 -0.08 -0.01 -0.04 2.28 2.16 1dksA1 PRO 64 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 1dksA1 PRO 64 HG2 -0.04 -0.04 0.05 -0.04 2.03 1.96 1dksA1 PRO 64 HG3 -0.06 0.15 0.04 -0.04 2.03 2.12 1dksA1 PRO 64 HD2 -0.01 -0.02 0.15 -0.04 3.68 3.76 1dksA1 PRO 64 HD3 -0.10 0.38 -0.50 -0.04 3.65 3.39 1dksA1 HIS 65 H 0.21 0.08 -0.34 -0.55 8.41 7.82 1dksA1 HIS 65 HA -0.01 0.06 0.40 -0.75 4.63 4.32 1dksA1 HIS 65 HB2 -0.01 0.05 -0.04 -0.04 3.26 3.22 1dksA1 HIS 65 HB3 -0.02 -0.07 0.06 -0.04 3.20 3.13 1dksA1 HIS 65 HD2 -0.03 -0.06 -0.12 -0.04 6.97 6.71 1dksA1 HIS 65 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.64 1dksA1 ILE 66 H -0.20 0.30 -0.58 -0.55 8.25 7.22 1dksA1 ILE 66 HA -0.24 0.10 1.04 -0.75 4.18 4.33 1dksA1 ILE 66 HB -0.02 0.09 0.16 -0.04 1.89 2.08 1dksA1 ILE 66 HG12 -0.38 0.01 -0.03 -0.04 1.49 1.04 1dksA1 ILE 66 HG13 -1.16 -0.09 -0.19 -0.04 1.21 -0.27 1dksA1 ILE 66 HG23 -0.23 -0.01 -0.19 -0.04 0.93 0.46 1dksA1 ILE 66 HD13 -0.07 -0.02 -0.01 -0.04 0.88 0.75 1dksA1 LEU 67 H -0.11 0.38 0.20 -0.55 8.37 8.29 1dksA1 LEU 67 HA -0.31 0.14 0.73 -0.75 4.35 4.15 1dksA1 LEU 67 HB2 -0.02 -0.11 0.12 -0.04 1.64 1.59 1dksA1 LEU 67 HB3 -0.69 -0.03 -0.04 -0.04 1.64 0.84 1dksA1 LEU 67 HG -0.06 0.02 -0.09 -0.04 1.64 1.48 1dksA1 LEU 67 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.89 1dksA1 LEU 67 HD23 -0.10 0.03 -0.09 -0.04 0.89 0.69 1dksA1 LEU 68 H -0.55 0.30 0.22 -0.55 8.37 7.80 1dksA1 LEU 68 HA -0.10 0.18 1.08 -0.75 4.35 4.75 1dksA1 LEU 68 HB2 -0.40 0.17 0.16 -0.04 1.64 1.53 1dksA1 LEU 68 HB3 -0.60 -0.05 0.07 -0.04 1.64 1.02 1dksA1 LEU 68 HG -0.09 0.04 0.01 -0.04 1.64 1.56 1dksA1 LEU 68 HD13 -0.31 0.03 -0.25 -0.04 0.93 0.37 1dksA1 LEU 68 HD23 -0.32 -0.02 -0.14 -0.04 0.89 0.38 1dksA1 PHE 69 H 0.10 0.26 0.15 -0.55 8.34 8.29 1dksA1 PHE 69 HA 0.14 0.19 0.81 -0.75 4.62 5.01 1dksA1 PHE 69 HB2 -0.58 -0.02 -0.13 -0.04 3.15 2.38 1dksA1 PHE 69 HB3 -0.04 -0.05 -0.03 -0.04 3.06 2.90 1dksA1 PHE 69 HD2 -0.33 -0.04 -0.31 -0.04 7.28 6.57 1dksA1 PHE 69 HE2 -1.25 -0.01 -0.16 -0.04 7.38 5.92 1dksA1 PHE 69 HZ -0.68 0.02 -0.13 -0.04 7.32 6.49 1dksA1 ARG 70 H 0.56 0.31 0.36 -0.55 8.46 9.13 1dksA1 ARG 70 HA 0.60 0.23 0.54 -0.75 4.34 4.96 1dksA1 ARG 70 HB2 0.13 0.00 0.09 -0.04 1.90 2.08 1dksA1 ARG 70 HB3 -0.83 0.04 -0.13 -0.04 1.80 0.85 1dksA1 ARG 70 HG2 -0.27 0.02 -0.03 -0.04 1.67 1.35 1dksA1 ARG 70 HG3 -0.24 0.02 -0.40 -0.04 1.67 1.00 1dksA1 ARG 70 HD2 -1.11 -0.01 -0.11 -0.04 3.22 1.94 1dksA1 ARG 70 HD3 -1.23 -0.01 -0.09 -0.04 3.22 1.85 1dksA1 ARG 71 H 0.12 0.62 0.37 -0.55 8.46 9.01 1dksA1 ARG 71 HA 0.01 0.21 0.72 -0.75 4.34 4.53 1dksA1 ARG 71 HB2 -0.37 0.11 0.05 -0.04 1.90 1.65 1dksA1 ARG 71 HB3 -0.95 -0.12 -0.26 -0.04 1.80 0.43 1dksA1 ARG 71 HG2 -0.80 -0.04 -0.07 -0.04 1.67 0.72 1dksA1 ARG 71 HG3 -0.30 0.11 -0.42 -0.04 1.67 1.02 1dksA1 ARG 71 HD2 -0.39 0.05 -0.07 -0.04 3.22 2.77 1dksA1 ARG 71 HD3 -0.59 -0.02 -0.09 -0.04 3.22 2.48 1dksA1 PRO 72 HA 0.12 0.15 0.79 -0.51 4.44 4.99 1dksA1 PRO 72 HB2 -0.04 0.05 -0.04 -0.04 2.28 2.21 1dksA1 PRO 72 HB3 0.20 0.02 0.09 -0.04 2.02 2.28 1dksA1 PRO 72 HG2 -0.03 -0.01 0.07 -0.04 2.03 2.02 1dksA1 PRO 72 HG3 0.04 0.02 0.06 -0.04 2.03 2.11 1dksA1 PRO 72 HD2 -0.05 0.13 0.26 -0.04 3.68 3.98 1dksA1 PRO 72 HD3 0.11 0.14 0.16 -0.04 3.65 4.02 1dksA1 LEU 73 H -0.23 0.48 0.23 -0.55 8.37 8.31 1dksA1 LEU 73 HA -0.12 0.11 0.76 -0.75 4.35 4.35 1dksA1 LEU 73 HB2 -0.14 -0.12 -0.14 -0.04 1.64 1.20 1dksA1 LEU 73 HB3 -0.16 0.04 -0.01 -0.04 1.64 1.47 1dksA1 LEU 73 HG -0.09 0.10 -0.07 -0.04 1.64 1.53 1dksA1 LEU 73 HD13 -0.09 -0.01 0.00 -0.04 0.93 0.78 1dksA1 LEU 73 HD23 -0.09 -0.03 -0.06 -0.04 0.89 0.67 1dksA1 PRO 74 HA -0.08 0.00 0.33 -0.51 4.44 4.18 1dksA1 PRO 74 HB2 -0.05 -0.03 0.08 -0.04 2.28 2.23 1dksA1 PRO 74 HB3 -0.06 -0.00 0.08 -0.04 2.02 2.00 1dksA1 PRO 74 HG2 -0.06 0.04 -0.08 -0.04 2.03 1.88 1dksA1 PRO 74 HG3 -0.06 0.01 0.02 -0.04 2.03 1.96 1dksA1 PRO 74 HD2 -0.09 0.07 0.19 -0.04 3.68 3.81 1dksA1 PRO 74 HD3 -0.09 0.18 0.10 -0.04 3.65 3.80 1dksA1 LYS 75 H -0.05 0.25 0.09 -0.55 8.42 8.16 1dksA1 LYS 75 HA -0.04 -0.07 0.37 -0.75 4.32 3.83 1dksA1 LYS 75 HB2 -0.06 0.34 0.31 -0.04 1.87 2.42 1dksA1 LYS 75 HB3 -0.04 -0.04 0.13 -0.04 1.79 1.80 1dksA1 LYS 75 HG2 -0.04 -0.03 -0.02 -0.04 1.46 1.33 1dksA1 LYS 75 HG3 -0.04 -0.07 -0.30 -0.04 1.46 1.00 1dksA1 LYS 75 HD2 -0.04 0.04 -0.08 -0.04 1.69 1.57 1dksA1 LYS 75 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 1dksA1 LYS 75 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1dksA1 LYS 75 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.88 1dksA1 LYS 76 H -0.04 0.15 0.11 -0.55 8.42 8.08 1dksA1 LYS 76 HA -0.04 -0.04 0.29 -0.75 4.32 3.78 1dksA1 LYS 76 HB2 -0.05 0.54 0.67 -0.04 1.87 2.99 1dksA1 LYS 76 HB3 -0.04 -0.03 0.30 -0.04 1.79 1.97 1dksA1 LYS 76 HG2 -0.03 -0.05 -0.00 -0.04 1.46 1.33 1dksA1 LYS 76 HG3 -0.03 -0.07 -0.26 -0.04 1.46 1.06 1dksA1 LYS 76 HD2 -0.03 0.08 0.02 -0.04 1.69 1.71 1dksA1 LYS 76 HD3 -0.03 -0.01 0.05 -0.04 1.68 1.64 1dksA1 LYS 76 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1dksA1 LYS 76 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1dksA1 PRO 77 HA -0.04 -0.04 0.20 -0.51 4.44 4.06 1dksA1 PRO 77 HB2 -0.03 0.07 0.06 -0.04 2.28 2.34 1dksA1 PRO 77 HB3 -0.02 0.03 0.05 -0.04 2.02 2.03 1dksA1 PRO 77 HG2 -0.02 0.05 0.03 -0.04 2.03 2.06 1dksA1 PRO 77 HG3 -0.02 0.01 -0.08 -0.04 2.03 1.90 1dksA1 PRO 77 HD2 -0.05 0.09 0.24 -0.04 3.68 3.92 1dksA1 PRO 77 HD3 -0.04 0.26 0.29 -0.04 3.65 4.12