============================================================================= 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. HIS 3 0.900 -1.197 -7.545 -16.738 -99.200 -91.000 TYR 21 0.840 8.849 9.463 -8.001 -99.200 -91.000 TYR 27 0.840 3.696 16.683 -2.025 -99.200 -91.000 TYR 33 0.840 5.042 4.816 -8.904 -99.200 -91.000 TYR 34 0.840 1.517 5.869 -1.134 -99.200 -91.000 TYR 44 0.840 0.331 -12.306 -3.151 -99.200 -91.000 TYR 46 0.840 -11.555 -12.327 -3.851 -99.200 -91.000 HIS 52 0.900 -1.230 -17.252 10.750 -99.200 -91.000 TRP 57 1.040 0.415 -10.567 2.492 -99.200 -91.000 TRP6 57 1.020 2.347 -9.216 2.418 -99.200 -91.000 TRP 61 1.040 -4.870 -2.895 1.046 -99.200 -91.000 TRP6 61 1.020 -6.586 -1.444 1.762 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rpaA9 SER -5 H -0.03 0.00 0.01 -0.55 8.46 7.90 2rpaA9 SER -5 HA -0.04 -0.08 0.16 -0.75 4.49 3.78 2rpaA9 SER -5 HB2 -0.03 -0.00 0.09 -0.04 3.95 3.97 2rpaA9 SER -5 HB3 -0.05 -0.02 0.08 -0.04 3.93 3.90 2rpaA9 ASP -4 H -0.06 0.22 0.05 -0.55 8.40 8.07 2rpaA9 ASP -4 HA -0.25 0.03 0.53 -0.75 4.63 4.20 2rpaA9 ASP -4 HB2 -0.05 0.05 -0.06 -0.04 2.71 2.61 2rpaA9 ASP -4 HB3 -0.11 -0.01 0.08 -0.04 2.70 2.62 2rpaA9 HIS -3 H -0.65 0.12 0.10 -0.55 8.41 7.43 2rpaA9 HIS -3 HA -0.01 -0.07 0.36 -0.75 4.63 4.15 2rpaA9 HIS -3 HB2 -0.01 0.06 0.01 -0.04 3.26 3.28 2rpaA9 HIS -3 HB3 -0.01 0.01 0.04 -0.04 3.20 3.19 2rpaA9 HIS -3 HD2 -0.02 -0.02 0.03 -0.04 6.97 6.92 2rpaA9 HIS -3 HE1 -0.02 0.03 0.02 -0.04 7.75 7.73 2rpaA9 MET -2 H 0.07 -0.05 0.21 -0.55 8.47 8.15 2rpaA9 MET -2 HA 0.03 0.27 0.91 -0.75 4.52 4.99 2rpaA9 MET -2 HB2 0.02 -0.09 0.09 -0.04 2.15 2.13 2rpaA9 MET -2 HB3 0.02 0.01 0.06 -0.04 2.03 2.07 2rpaA9 MET -2 HG2 0.01 -0.02 0.01 -0.04 2.63 2.58 2rpaA9 MET -2 HG3 0.01 0.27 -0.10 -0.04 2.56 2.70 2rpaA9 MET -2 HE3 0.01 -0.02 0.04 -0.04 2.10 2.10 2rpaA9 THR -1 H 0.03 -0.04 0.14 -0.55 8.28 7.86 2rpaA9 THR -1 HA 0.01 -0.06 0.37 -0.75 4.39 3.96 2rpaA9 THR -1 HB -0.00 0.03 0.12 -0.04 4.32 4.42 2rpaA9 THR -1 HG23 -0.01 -0.00 0.05 -0.04 1.22 1.22 2rpaA9 MET 1 H 0.02 0.05 0.16 -0.55 8.47 8.15 2rpaA9 MET 1 HA 0.03 0.22 0.81 -0.75 4.52 4.83 2rpaA9 MET 1 HB2 0.02 -0.03 0.17 -0.04 2.15 2.27 2rpaA9 MET 1 HB3 0.02 -0.03 0.21 -0.04 2.03 2.19 2rpaA9 MET 1 HG2 0.03 0.18 -0.58 -0.04 2.63 2.22 2rpaA9 MET 1 HG3 0.02 -0.03 -0.03 -0.04 2.56 2.48 2rpaA9 MET 1 HE3 0.02 0.01 -0.07 -0.04 2.10 2.02 2rpaA9 SER 2 H 0.05 0.28 -0.05 -0.55 8.46 8.19 2rpaA9 SER 2 HA 0.22 0.20 0.44 -0.75 4.49 4.60 2rpaA9 SER 2 HB2 0.05 0.23 -0.31 -0.04 3.95 3.87 2rpaA9 SER 2 HB3 0.01 -0.26 -0.02 -0.04 3.93 3.62 2rpaA9 LEU 3 H -0.18 0.23 0.16 -0.55 8.37 8.04 2rpaA9 LEU 3 HA -0.56 0.21 0.56 -0.75 4.35 3.81 2rpaA9 LEU 3 HB2 -1.16 0.05 0.12 -0.04 1.64 0.62 2rpaA9 LEU 3 HB3 -0.54 0.02 0.02 -0.04 1.64 1.11 2rpaA9 LEU 3 HG -3.46 0.04 0.03 -0.04 1.64 -1.80 2rpaA9 LEU 3 HD13 -0.67 -0.01 0.11 -0.04 0.93 0.32 2rpaA9 LEU 3 HD23 -1.60 0.03 0.02 -0.04 0.89 -0.70 2rpaA9 GLN 4 H -0.09 0.08 -0.11 -0.55 8.47 7.80 2rpaA9 GLN 4 HA -0.03 0.13 0.47 -0.75 4.36 4.17 2rpaA9 GLN 4 HB2 -0.01 -0.03 0.12 -0.04 2.15 2.18 2rpaA9 GLN 4 HB3 -0.00 0.09 -0.04 -0.04 2.02 2.03 2rpaA9 GLN 4 HG2 0.03 0.08 0.03 -0.04 2.40 2.49 2rpaA9 GLN 4 HG3 0.03 0.06 0.02 -0.04 2.39 2.46 2rpaA9 GLN 4 HE21 0.19 0.03 -0.05 -0.04 6.97 7.10 2rpaA9 GLN 4 HE22 0.09 0.06 -0.02 -0.04 7.69 7.77 2rpaA9 MET 5 H -0.03 0.10 -0.13 -0.55 8.47 7.86 2rpaA9 MET 5 HA -0.02 0.08 0.27 -0.75 4.52 4.10 2rpaA9 MET 5 HB2 -0.02 0.03 -0.01 -0.04 2.15 2.11 2rpaA9 MET 5 HB3 -0.01 0.06 0.06 -0.04 2.03 2.09 2rpaA9 MET 5 HG2 -0.00 -0.06 0.03 -0.04 2.63 2.56 2rpaA9 MET 5 HG3 0.00 -0.04 0.03 -0.04 2.56 2.51 2rpaA9 MET 5 HE3 0.01 0.02 -0.03 -0.04 2.10 2.05 2rpaA9 ILE 6 H -0.09 -0.04 -1.37 -0.55 8.25 6.21 2rpaA9 ILE 6 HA -0.05 0.15 0.67 -0.75 4.18 4.19 2rpaA9 ILE 6 HB -0.16 0.02 0.15 -0.04 1.89 1.86 2rpaA9 ILE 6 HG12 -0.18 -0.10 0.12 -0.04 1.49 1.29 2rpaA9 ILE 6 HG13 -0.11 0.04 -0.07 -0.04 1.21 1.02 2rpaA9 ILE 6 HG23 -0.05 -0.02 0.01 -0.04 0.93 0.83 2rpaA9 ILE 6 HD13 -0.05 -0.06 -0.25 -0.04 0.88 0.48 2rpaA9 VAL 7 H -0.11 0.58 0.24 -0.55 8.24 8.40 2rpaA9 VAL 7 HA -0.02 0.04 0.42 -0.75 4.13 3.82 2rpaA9 VAL 7 HB 0.04 -0.01 0.03 -0.04 2.12 2.14 2rpaA9 VAL 7 HG13 0.02 0.01 0.08 -0.04 0.97 1.03 2rpaA9 VAL 7 HG23 -0.00 0.00 0.15 -0.04 0.95 1.07 2rpaA9 GLU 8 H -0.03 0.71 -0.06 -0.55 8.60 8.68 2rpaA9 GLU 8 HA -0.01 0.01 0.35 -0.75 4.29 3.88 2rpaA9 GLU 8 HB2 -0.01 0.06 -0.09 -0.04 2.09 2.00 2rpaA9 GLU 8 HB3 -0.01 -0.01 -0.08 -0.04 1.99 1.85 2rpaA9 GLU 8 HG2 0.00 -0.02 0.00 -0.04 2.34 2.28 2rpaA9 GLU 8 HG3 -0.01 -0.04 -0.12 -0.04 2.34 2.13 2rpaA9 ASN 9 H -0.02 0.32 -0.50 -0.55 8.53 7.78 2rpaA9 ASN 9 HA 0.02 -0.01 0.35 -0.75 4.76 4.37 2rpaA9 ASN 9 HB2 -0.01 0.35 0.18 -0.04 2.88 3.36 2rpaA9 ASN 9 HB3 0.11 -0.07 0.03 -0.04 2.79 2.82 2rpaA9 ASN 9 HD21 -0.04 -0.04 0.17 -0.04 7.03 7.08 2rpaA9 ASN 9 HD22 -0.04 -0.11 0.11 -0.04 7.74 7.65 2rpaA9 VAL 10 H -0.06 0.45 -0.44 -0.55 8.24 7.65 2rpaA9 VAL 10 HA -0.32 -0.02 0.37 -0.75 4.13 3.41 2rpaA9 VAL 10 HB -0.04 0.14 0.14 -0.04 2.12 2.32 2rpaA9 VAL 10 HG13 -0.03 -0.03 -0.00 -0.04 0.97 0.87 2rpaA9 VAL 10 HG23 -0.03 -0.02 0.11 -0.04 0.95 0.97 2rpaA9 LYS 11 H -0.07 0.45 -0.16 -0.55 8.42 8.08 2rpaA9 LYS 11 HA -0.06 0.01 0.38 -0.75 4.32 3.90 2rpaA9 LYS 11 HB2 -0.05 0.13 0.10 -0.04 1.87 2.01 2rpaA9 LYS 11 HB3 -0.04 -0.04 0.07 -0.04 1.79 1.74 2rpaA9 LYS 11 HG2 -0.03 0.09 0.14 -0.04 1.46 1.62 2rpaA9 LYS 11 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 2rpaA9 LYS 11 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.66 2rpaA9 LYS 11 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 2rpaA9 LYS 11 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 2rpaA9 LYS 11 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2rpaA9 LEU 12 H -0.18 0.37 -0.41 -0.55 8.37 7.61 2rpaA9 LEU 12 HA -0.20 0.05 0.50 -0.75 4.35 3.94 2rpaA9 LEU 12 HB2 -0.21 -0.01 0.13 -0.04 1.64 1.50 2rpaA9 LEU 12 HB3 -0.74 0.12 0.14 -0.04 1.64 1.12 2rpaA9 LEU 12 HG -0.29 -0.00 0.02 -0.04 1.64 1.33 2rpaA9 LEU 12 HD13 -1.77 -0.02 -0.11 -0.04 0.93 -1.01 2rpaA9 LEU 12 HD23 -0.03 -0.01 0.05 -0.04 0.89 0.85 2rpaA9 ALA 13 H -0.48 0.42 -0.01 -0.55 8.40 7.78 2rpaA9 ALA 13 HA -0.57 0.03 0.53 -0.75 4.34 3.58 2rpaA9 ALA 13 HB3 -0.59 0.03 0.17 -0.04 1.41 0.98 2rpaA9 ARG 14 H -0.22 0.53 -0.21 -0.55 8.46 8.00 2rpaA9 ARG 14 HA 0.07 0.04 0.43 -0.75 4.34 4.13 2rpaA9 ARG 14 HB2 -0.05 0.08 0.15 -0.04 1.90 2.04 2rpaA9 ARG 14 HB3 0.01 -0.01 -0.04 -0.04 1.80 1.72 2rpaA9 ARG 14 HG2 0.09 0.02 -0.03 -0.04 1.67 1.71 2rpaA9 ARG 14 HG3 0.05 -0.04 -0.06 -0.04 1.67 1.58 2rpaA9 ARG 14 HD2 0.15 -0.00 0.04 -0.04 3.22 3.36 2rpaA9 ARG 14 HD3 0.18 -0.01 -0.03 -0.04 3.22 3.31 2rpaA9 GLU 15 H -0.05 0.37 -0.26 -0.55 8.60 8.12 2rpaA9 GLU 15 HA 0.00 0.08 0.52 -0.75 4.29 4.14 2rpaA9 GLU 15 HB2 0.01 0.10 0.16 -0.04 2.09 2.32 2rpaA9 GLU 15 HB3 0.13 0.07 0.13 -0.04 1.99 2.28 2rpaA9 GLU 15 HG2 -0.01 -0.02 -0.07 -0.04 2.34 2.20 2rpaA9 GLU 15 HG3 -0.01 -0.02 0.08 -0.04 2.34 2.35 2rpaA9 TYR 16 H 0.21 0.44 -0.08 -0.55 8.29 8.31 2rpaA9 TYR 16 HA -0.14 -0.02 0.40 -0.75 4.56 4.05 2rpaA9 TYR 16 HB2 -0.18 0.05 0.17 -0.04 3.06 3.06 2rpaA9 TYR 16 HB3 -0.13 0.13 0.08 -0.04 2.98 3.02 2rpaA9 TYR 16 HD2 -0.13 -0.07 0.05 -0.04 7.15 6.95 2rpaA9 TYR 16 HE2 -0.09 -0.02 0.00 -0.04 6.85 6.70 2rpaA9 ALA 17 H 0.03 0.39 -0.43 -0.55 8.40 7.84 2rpaA9 ALA 17 HA -0.26 -0.06 0.07 -0.75 4.34 3.34 2rpaA9 ALA 17 HB3 0.14 0.04 0.05 -0.04 1.41 1.60 2rpaA9 LEU 18 H -0.05 0.27 -0.44 -0.55 8.37 7.61 2rpaA9 LEU 18 HA -0.02 0.09 0.48 -0.75 4.35 4.14 2rpaA9 LEU 18 HB2 -0.04 0.03 0.16 -0.04 1.64 1.75 2rpaA9 LEU 18 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 2rpaA9 LEU 18 HG 0.00 0.26 0.24 -0.04 1.64 2.10 2rpaA9 LEU 18 HD13 0.00 -0.04 0.01 -0.04 0.93 0.87 2rpaA9 LEU 18 HD23 0.04 -0.04 -0.06 -0.04 0.89 0.79 2rpaA9 LEU 19 H -0.11 0.51 0.05 -0.55 8.37 8.27 2rpaA9 LEU 19 HA -0.10 0.01 0.35 -0.75 4.35 3.86 2rpaA9 LEU 19 HB2 -0.22 -0.03 0.10 -0.04 1.64 1.45 2rpaA9 LEU 19 HB3 -0.16 -0.03 0.08 -0.04 1.64 1.49 2rpaA9 LEU 19 HG -0.13 0.26 -0.02 -0.04 1.64 1.70 2rpaA9 LEU 19 HD13 -0.27 -0.02 -0.02 -0.04 0.93 0.58 2rpaA9 LEU 19 HD23 -0.08 -0.02 0.02 -0.04 0.89 0.77 2rpaA9 GLY 20 H -0.34 0.26 -0.74 -0.55 8.43 7.06 2rpaA9 GLY 20 HA2 -0.35 0.10 0.24 -0.51 4.01 3.50 2rpaA9 GLY 20 HA3 -0.12 0.16 0.86 -0.51 4.01 4.39 2rpaA9 ASN 21 H -0.29 0.32 0.01 -0.55 8.53 8.02 2rpaA9 ASN 21 HA -0.05 0.12 0.82 -0.75 4.76 4.90 2rpaA9 ASN 21 HB2 -0.13 0.06 0.04 -0.04 2.88 2.81 2rpaA9 ASN 21 HB3 -0.03 -0.04 0.19 -0.04 2.79 2.87 2rpaA9 ASN 21 HD21 0.04 0.01 -0.01 -0.04 7.03 7.03 2rpaA9 ASN 21 HD22 -0.05 0.05 -0.00 -0.04 7.74 7.70 2rpaA9 TYR 22 H 0.08 0.39 0.02 -0.55 8.29 8.23 2rpaA9 TYR 22 HA 0.08 0.12 0.52 -0.75 4.56 4.52 2rpaA9 TYR 22 HB2 0.04 0.02 0.05 -0.04 3.06 3.13 2rpaA9 TYR 22 HB3 0.05 0.05 0.01 -0.04 2.98 3.05 2rpaA9 TYR 22 HD2 0.03 -0.09 0.09 -0.04 7.15 7.14 2rpaA9 TYR 22 HE2 0.01 -0.01 0.05 -0.04 6.85 6.86 2rpaA9 ASP 23 H 0.21 0.19 0.06 -0.55 8.40 8.31 2rpaA9 ASP 23 HA 0.12 0.11 0.38 -0.75 4.63 4.49 2rpaA9 ASP 23 HB2 0.11 0.08 0.15 -0.04 2.71 3.00 2rpaA9 ASP 23 HB3 0.09 0.00 -0.01 -0.04 2.70 2.74 2rpaA9 SER 24 H 0.12 0.09 -0.52 -0.55 8.46 7.60 2rpaA9 SER 24 HA 0.13 0.09 0.42 -0.75 4.49 4.37 2rpaA9 SER 24 HB2 0.21 0.09 -0.02 -0.04 3.95 4.19 2rpaA9 SER 24 HB3 0.25 0.02 -0.04 -0.04 3.93 4.12 2rpaA9 ALA 25 H 0.12 0.26 -0.41 -0.55 8.40 7.82 2rpaA9 ALA 25 HA -0.10 0.00 0.55 -0.75 4.34 4.04 2rpaA9 ALA 25 HB3 0.10 0.05 0.18 -0.04 1.41 1.70 2rpaA9 MET 26 H 0.16 0.49 -0.16 -0.55 8.47 8.40 2rpaA9 MET 26 HA 0.22 0.02 0.39 -0.75 4.52 4.39 2rpaA9 MET 26 HB2 0.10 0.16 0.16 -0.04 2.15 2.53 2rpaA9 MET 26 HB3 0.08 -0.03 0.01 -0.04 2.03 2.06 2rpaA9 MET 26 HG2 0.13 0.14 -0.00 -0.04 2.63 2.85 2rpaA9 MET 26 HG3 0.08 0.01 -0.00 -0.04 2.56 2.60 2rpaA9 MET 26 HE3 0.23 0.01 -0.14 -0.04 2.10 2.16 2rpaA9 VAL 27 H 0.11 0.35 -0.22 -0.55 8.24 7.93 2rpaA9 VAL 27 HA 0.03 0.02 0.33 -0.75 4.13 3.76 2rpaA9 VAL 27 HB -0.02 -0.02 0.06 -0.04 2.12 2.09 2rpaA9 VAL 27 HG13 0.06 0.04 0.07 -0.04 0.97 1.10 2rpaA9 VAL 27 HG23 0.03 -0.00 -0.06 -0.04 0.95 0.87 2rpaA9 TYR 28 H 0.20 0.26 -0.54 -0.55 8.29 7.65 2rpaA9 TYR 28 HA -0.10 0.04 0.48 -0.75 4.56 4.22 2rpaA9 TYR 28 HB2 -0.24 0.17 0.26 -0.04 3.06 3.21 2rpaA9 TYR 28 HB3 -0.30 -0.04 -0.02 -0.04 2.98 2.57 2rpaA9 TYR 28 HD2 -0.18 0.16 0.06 -0.04 7.15 7.15 2rpaA9 TYR 28 HE2 -0.16 -0.01 0.01 -0.04 6.85 6.64 2rpaA9 TYR 29 H 0.09 0.68 0.10 -0.55 8.29 8.61 2rpaA9 TYR 29 HA -0.02 -0.02 0.41 -0.75 4.56 4.18 2rpaA9 TYR 29 HB2 0.00 0.12 0.23 -0.04 3.06 3.37 2rpaA9 TYR 29 HB3 -0.05 -0.00 0.03 -0.04 2.98 2.91 2rpaA9 TYR 29 HD2 -0.03 0.00 -0.05 -0.04 7.15 7.03 2rpaA9 TYR 29 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.73 2rpaA9 GLN 30 H 0.13 0.70 -0.02 -0.55 8.47 8.73 2rpaA9 GLN 30 HA 0.06 -0.01 0.36 -0.75 4.36 4.01 2rpaA9 GLN 30 HB2 0.05 0.03 0.07 -0.04 2.15 2.27 2rpaA9 GLN 30 HB3 0.03 0.09 0.03 -0.04 2.02 2.14 2rpaA9 GLN 30 HG2 0.03 0.01 -0.04 -0.04 2.40 2.36 2rpaA9 GLN 30 HG3 0.04 -0.04 -0.09 -0.04 2.39 2.25 2rpaA9 GLN 30 HE21 0.08 -0.07 0.07 -0.04 6.97 7.01 2rpaA9 GLN 30 HE22 0.08 0.01 0.01 -0.04 7.69 7.75 2rpaA9 GLY 31 H 0.00 0.36 -0.53 -0.55 8.43 7.71 2rpaA9 GLY 31 HA2 -0.02 0.00 0.47 -0.51 4.01 3.96 2rpaA9 GLY 31 HA3 -0.07 0.11 0.34 -0.51 4.01 3.88 2rpaA9 VAL 32 H -0.01 0.68 0.03 -0.55 8.24 8.40 2rpaA9 VAL 32 HA -0.02 -0.02 0.40 -0.75 4.13 3.74 2rpaA9 VAL 32 HB 0.01 0.09 0.16 -0.04 2.12 2.33 2rpaA9 VAL 32 HG13 -0.02 -0.01 -0.28 -0.04 0.97 0.62 2rpaA9 VAL 32 HG23 -0.05 0.08 0.02 -0.04 0.95 0.96 2rpaA9 LEU 33 H 0.03 0.65 -0.11 -0.55 8.37 8.39 2rpaA9 LEU 33 HA 0.19 -0.01 0.42 -0.75 4.35 4.20 2rpaA9 LEU 33 HB2 0.10 0.10 0.10 -0.04 1.64 1.90 2rpaA9 LEU 33 HB3 0.33 -0.03 0.00 -0.04 1.64 1.91 2rpaA9 LEU 33 HG -0.14 0.05 -0.00 -0.04 1.64 1.50 2rpaA9 LEU 33 HD13 -0.16 0.00 -0.12 -0.04 0.93 0.62 2rpaA9 LEU 33 HD23 -1.28 -0.05 -0.07 -0.04 0.89 -0.55 2rpaA9 ASP 34 H 0.10 0.56 -0.12 -0.55 8.40 8.40 2rpaA9 ASP 34 HA 0.12 -0.00 0.40 -0.75 4.63 4.40 2rpaA9 ASP 34 HB2 0.03 0.10 0.23 -0.04 2.71 3.03 2rpaA9 ASP 34 HB3 0.02 -0.06 0.03 -0.04 2.70 2.65 2rpaA9 GLN 35 H 0.03 0.70 -0.15 -0.55 8.47 8.50 2rpaA9 GLN 35 HA -0.01 0.03 0.46 -0.75 4.36 4.09 2rpaA9 GLN 35 HB2 -0.02 0.09 0.12 -0.04 2.15 2.30 2rpaA9 GLN 35 HB3 -0.03 -0.08 0.00 -0.04 2.02 1.88 2rpaA9 GLN 35 HG2 -0.03 0.19 0.10 -0.04 2.40 2.62 2rpaA9 GLN 35 HG3 -0.05 -0.07 -0.01 -0.04 2.39 2.22 2rpaA9 GLN 35 HE21 -0.07 -0.02 -0.01 -0.04 6.97 6.82 2rpaA9 GLN 35 HE22 -0.15 -0.00 -0.01 -0.04 7.69 7.49 2rpaA9 MET 36 H 0.08 0.58 -0.21 -0.55 8.47 8.38 2rpaA9 MET 36 HA -0.05 -0.06 0.41 -0.75 4.52 4.06 2rpaA9 MET 36 HB2 0.31 0.16 0.30 -0.04 2.15 2.87 2rpaA9 MET 36 HB3 0.30 -0.08 -0.01 -0.04 2.03 2.21 2rpaA9 MET 36 HG2 -0.15 -0.12 0.06 -0.04 2.63 2.38 2rpaA9 MET 36 HG3 -0.01 0.17 0.04 -0.04 2.56 2.72 2rpaA9 MET 36 HE3 0.26 -0.02 -0.02 -0.04 2.10 2.27 2rpaA9 ASN 37 H 0.16 0.67 -0.10 -0.55 8.53 8.72 2rpaA9 ASN 37 HA -0.03 -0.03 0.38 -0.75 4.76 4.32 2rpaA9 ASN 37 HB2 0.05 0.20 0.17 -0.04 2.88 3.26 2rpaA9 ASN 37 HB3 -0.00 -0.01 -0.04 -0.04 2.79 2.70 2rpaA9 ASN 37 HD21 0.09 0.04 -0.02 -0.04 7.03 7.10 2rpaA9 ASN 37 HD22 -0.30 -0.04 -0.03 -0.04 7.74 7.34 2rpaA9 LYS 38 H 0.04 0.41 -0.22 -0.55 8.42 8.09 2rpaA9 LYS 38 HA 0.00 0.01 0.32 -0.75 4.32 3.90 2rpaA9 LYS 38 HB2 0.00 0.16 0.08 -0.04 1.87 2.07 2rpaA9 LYS 38 HB3 -0.03 -0.04 0.04 -0.04 1.79 1.72 2rpaA9 LYS 38 HG2 -0.04 -0.07 0.06 -0.04 1.46 1.37 2rpaA9 LYS 38 HG3 -0.01 0.32 0.16 -0.04 1.46 1.88 2rpaA9 LYS 38 HD2 -0.06 -0.02 0.01 -0.04 1.69 1.57 2rpaA9 LYS 38 HD3 -0.06 -0.03 -0.00 -0.04 1.68 1.55 2rpaA9 LYS 38 HE2 -0.05 0.00 -0.10 -0.04 2.99 2.80 2rpaA9 LYS 38 HE3 -0.06 0.01 0.01 -0.04 2.99 2.91 2rpaA9 TYR 39 H 0.11 0.37 -0.58 -0.55 8.29 7.64 2rpaA9 TYR 39 HA -0.05 0.06 0.45 -0.75 4.56 4.26 2rpaA9 TYR 39 HB2 -0.13 0.04 0.04 -0.04 3.06 2.97 2rpaA9 TYR 39 HB3 -0.19 0.16 0.17 -0.04 2.98 3.08 2rpaA9 TYR 39 HD2 -0.16 0.05 -0.38 -0.04 7.15 6.62 2rpaA9 TYR 39 HE2 -0.04 -0.07 -0.10 -0.04 6.85 6.60 2rpaA9 LEU 40 H 0.14 0.55 0.08 -0.55 8.37 8.59 2rpaA9 LEU 40 HA 0.20 -0.05 0.42 -0.75 4.35 4.16 2rpaA9 LEU 40 HB2 0.05 0.09 0.07 -0.04 1.64 1.81 2rpaA9 LEU 40 HB3 0.11 -0.08 0.08 -0.04 1.64 1.71 2rpaA9 LEU 40 HG 0.05 0.25 0.01 -0.04 1.64 1.91 2rpaA9 LEU 40 HD13 0.08 -0.02 -0.15 -0.04 0.93 0.79 2rpaA9 LEU 40 HD23 0.03 -0.07 -0.00 -0.04 0.89 0.80 2rpaA9 TYR 41 H 0.15 0.70 -0.18 -0.55 8.29 8.42 2rpaA9 TYR 41 HA -0.02 0.01 0.37 -0.75 4.56 4.17 2rpaA9 TYR 41 HB2 -0.03 0.07 0.03 -0.04 3.06 3.08 2rpaA9 TYR 41 HB3 -0.03 0.09 -0.05 -0.04 2.98 2.94 2rpaA9 TYR 41 HD2 -0.04 0.01 0.00 -0.04 7.15 7.09 2rpaA9 TYR 41 HE2 -0.03 -0.02 0.00 -0.04 6.85 6.77 2rpaA9 SER 42 H 0.03 0.29 -0.87 -0.55 8.46 7.36 2rpaA9 SER 42 HA 0.02 0.12 0.73 -0.75 4.49 4.61 2rpaA9 SER 42 HB2 -0.06 0.12 0.09 -0.04 3.95 4.05 2rpaA9 SER 42 HB3 -0.23 0.02 0.09 -0.04 3.93 3.77 2rpaA9 VAL 43 H -0.01 0.50 -0.32 -0.55 8.24 7.86 2rpaA9 VAL 43 HA -0.01 0.03 0.70 -0.75 4.13 4.10 2rpaA9 VAL 43 HB 0.06 0.12 0.08 -0.04 2.12 2.34 2rpaA9 VAL 43 HG13 0.11 -0.10 0.04 -0.04 0.97 0.98 2rpaA9 VAL 43 HG23 0.17 0.01 0.07 -0.04 0.95 1.17 2rpaA9 LYS 44 H 0.02 0.03 0.20 -0.55 8.42 8.12 2rpaA9 LYS 44 HA -0.01 0.29 0.83 -0.75 4.32 4.68 2rpaA9 LYS 44 HB2 0.01 -0.05 0.12 -0.04 1.87 1.90 2rpaA9 LYS 44 HB3 0.01 -0.01 0.06 -0.04 1.79 1.81 2rpaA9 LYS 44 HG2 -0.00 -0.01 0.00 -0.04 1.46 1.41 2rpaA9 LYS 44 HG3 -0.01 0.10 -0.11 -0.04 1.46 1.40 2rpaA9 LYS 44 HD2 -0.01 0.09 -0.05 -0.04 1.69 1.67 2rpaA9 LYS 44 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.54 2rpaA9 LYS 44 HE2 -0.01 0.01 0.06 -0.04 2.99 3.01 2rpaA9 LYS 44 HE3 0.01 -0.07 0.04 -0.04 2.99 2.93 2rpaA9 ASP 45 H 0.04 0.01 0.11 -0.55 8.40 8.02 2rpaA9 ASP 45 HA 0.04 0.22 0.81 -0.75 4.63 4.95 2rpaA9 ASP 45 HB2 0.06 -0.00 0.26 -0.04 2.71 2.99 2rpaA9 ASP 45 HB3 0.07 -0.10 0.13 -0.04 2.70 2.77 2rpaA9 THR 46 H 0.03 0.38 0.16 -0.55 8.28 8.30 2rpaA9 THR 46 HA 0.03 0.11 0.28 -0.75 4.39 4.05 2rpaA9 THR 46 HB 0.03 -0.01 0.07 -0.04 4.32 4.37 2rpaA9 THR 46 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 2rpaA9 HIS 47 H 0.13 0.05 -0.42 -0.55 8.41 7.63 2rpaA9 HIS 47 HA -0.01 0.13 0.43 -0.75 4.63 4.43 2rpaA9 HIS 47 HB2 -0.00 0.03 0.06 -0.04 3.26 3.31 2rpaA9 HIS 47 HB3 0.00 -0.03 0.02 -0.04 3.20 3.15 2rpaA9 HIS 47 HD2 -0.02 0.00 0.07 -0.04 6.97 6.98 2rpaA9 HIS 47 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.69 2rpaA9 LEU 48 H 0.06 0.20 -0.17 -0.55 8.37 7.91 2rpaA9 LEU 48 HA -0.16 0.11 0.52 -0.75 4.35 4.06 2rpaA9 LEU 48 HB2 0.03 -0.03 0.16 -0.04 1.64 1.76 2rpaA9 LEU 48 HB3 0.11 0.03 0.20 -0.04 1.64 1.94 2rpaA9 LEU 48 HG 0.05 0.01 0.06 -0.04 1.64 1.72 2rpaA9 LEU 48 HD13 0.16 -0.00 0.04 -0.04 0.93 1.09 2rpaA9 LEU 48 HD23 0.44 -0.01 -0.18 -0.04 0.89 1.10 2rpaA9 ARG 49 H 0.10 0.51 0.02 -0.55 8.46 8.54 2rpaA9 ARG 49 HA 0.38 0.03 0.45 -0.75 4.34 4.44 2rpaA9 ARG 49 HB2 0.10 0.01 -0.02 -0.04 1.90 1.95 2rpaA9 ARG 49 HB3 0.14 0.07 0.09 -0.04 1.80 2.06 2rpaA9 ARG 49 HG2 0.06 0.04 -0.27 -0.04 1.67 1.45 2rpaA9 ARG 49 HG3 0.06 0.09 0.08 -0.04 1.67 1.85 2rpaA9 ARG 49 HD2 -0.02 0.17 -0.10 -0.04 3.22 3.22 2rpaA9 ARG 49 HD3 -0.01 -0.05 -0.14 -0.04 3.22 2.98 2rpaA9 GLN 50 H 0.06 0.44 -0.34 -0.55 8.47 8.08 2rpaA9 GLN 50 HA 0.04 0.01 0.36 -0.75 4.36 4.02 2rpaA9 GLN 50 HB2 0.07 0.09 0.21 -0.04 2.15 2.48 2rpaA9 GLN 50 HB3 0.05 -0.05 -0.01 -0.04 2.02 1.97 2rpaA9 GLN 50 HG2 0.03 -0.02 0.10 -0.04 2.40 2.47 2rpaA9 GLN 50 HG3 0.05 -0.09 -0.04 -0.04 2.39 2.27 2rpaA9 GLN 50 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 2rpaA9 GLN 50 HE22 0.01 0.00 -0.00 -0.04 7.69 7.65 2rpaA9 LYS 51 H -0.07 0.32 -0.56 -0.55 8.42 7.55 2rpaA9 LYS 51 HA -0.10 0.06 0.51 -0.75 4.32 4.03 2rpaA9 LYS 51 HB2 -0.29 0.11 0.17 -0.04 1.87 1.83 2rpaA9 LYS 51 HB3 -0.55 0.09 0.16 -0.04 1.79 1.45 2rpaA9 LYS 51 HG2 -0.49 -0.05 -0.07 -0.04 1.46 0.81 2rpaA9 LYS 51 HG3 -0.22 -0.02 0.09 -0.04 1.46 1.27 2rpaA9 LYS 51 HD2 -0.26 0.02 0.04 -0.04 1.69 1.44 2rpaA9 LYS 51 HD3 -0.43 0.00 0.04 -0.04 1.68 1.25 2rpaA9 LYS 51 HE2 -0.25 -0.00 0.01 -0.04 2.99 2.70 2rpaA9 LYS 51 HE3 -0.35 -0.03 -0.00 -0.04 2.99 2.57 2rpaA9 TRP 52 H -0.02 0.35 -0.05 -0.55 7.97 7.71 2rpaA9 TRP 52 HA 0.05 0.00 0.46 -0.75 4.62 4.37 2rpaA9 TRP 52 HB2 0.04 0.14 0.17 -0.04 3.23 3.54 2rpaA9 TRP 52 HB3 0.07 -0.03 0.03 -0.04 3.23 3.26 2rpaA9 TRP 52 HD1 0.06 0.00 -0.06 -0.04 7.22 7.18 2rpaA9 TRP 52 HE1 0.00 -0.02 -0.03 -0.04 10.20 10.11 2rpaA9 TRP 52 HE3 0.02 -0.03 0.05 -0.04 7.59 7.59 2rpaA9 TRP 52 HZ2 -0.09 -0.02 -0.00 -0.04 7.44 7.29 2rpaA9 TRP 52 HZ3 -0.03 0.00 -0.01 -0.04 7.13 7.06 2rpaA9 TRP 52 HH2 -0.06 -0.02 -0.03 -0.04 7.19 7.04 2rpaA9 GLN 53 H 0.18 0.54 -0.25 -0.55 8.47 8.39 2rpaA9 GLN 53 HA 0.12 0.01 0.35 -0.75 4.36 4.09 2rpaA9 GLN 53 HB2 0.06 0.15 0.12 -0.04 2.15 2.44 2rpaA9 GLN 53 HB3 0.04 -0.01 -0.04 -0.04 2.02 1.96 2rpaA9 GLN 53 HG2 0.04 0.02 -0.02 -0.04 2.40 2.40 2rpaA9 GLN 53 HG3 -0.01 -0.01 -0.05 -0.04 2.39 2.28 2rpaA9 GLN 53 HE21 -0.09 0.01 -0.04 -0.04 6.97 6.81 2rpaA9 GLN 53 HE22 -0.20 -0.00 -0.03 -0.04 7.69 7.42 2rpaA9 GLN 54 H 0.10 0.33 -0.39 -0.55 8.47 7.97 2rpaA9 GLN 54 HA 0.12 0.07 0.49 -0.75 4.36 4.28 2rpaA9 GLN 54 HB2 0.04 0.03 0.13 -0.04 2.15 2.31 2rpaA9 GLN 54 HB3 0.03 0.17 0.23 -0.04 2.02 2.41 2rpaA9 GLN 54 HG2 0.03 -0.02 -0.21 -0.04 2.40 2.16 2rpaA9 GLN 54 HG3 0.05 -0.04 -0.03 -0.04 2.39 2.34 2rpaA9 GLN 54 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 2rpaA9 GLN 54 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 2rpaA9 VAL 55 H 0.11 0.46 0.04 -0.55 8.24 8.31 2rpaA9 VAL 55 HA 0.09 0.03 0.43 -0.75 4.13 3.92 2rpaA9 VAL 55 HB 0.05 0.03 0.13 -0.04 2.12 2.28 2rpaA9 VAL 55 HG13 0.34 0.02 0.11 -0.04 0.97 1.40 2rpaA9 VAL 55 HG23 0.15 -0.01 -0.05 -0.04 0.95 0.99 2rpaA9 TRP 56 H 0.40 0.65 -0.30 -0.55 7.97 8.17 2rpaA9 TRP 56 HA 0.10 -0.04 0.36 -0.75 4.62 4.28 2rpaA9 TRP 56 HB2 0.13 0.05 0.07 -0.04 3.23 3.44 2rpaA9 TRP 56 HB3 0.09 0.19 0.08 -0.04 3.23 3.55 2rpaA9 TRP 56 HD1 0.04 -0.03 0.01 -0.04 7.22 7.19 2rpaA9 TRP 56 HE1 0.03 0.08 0.06 -0.04 10.20 10.33 2rpaA9 TRP 56 HE3 0.05 0.13 -0.43 -0.04 7.59 7.29 2rpaA9 TRP 56 HZ2 0.03 0.01 -0.05 -0.04 7.44 7.39 2rpaA9 TRP 56 HZ3 0.03 0.01 -0.03 -0.04 7.13 7.10 2rpaA9 TRP 56 HH2 0.02 0.02 -0.03 -0.04 7.19 7.16 2rpaA9 GLN 57 H 0.37 0.45 -0.47 -0.55 8.47 8.27 2rpaA9 GLN 57 HA 0.25 0.01 0.45 -0.75 4.36 4.32 2rpaA9 GLN 57 HB2 0.15 0.22 0.20 -0.04 2.15 2.67 2rpaA9 GLN 57 HB3 0.14 -0.07 0.05 -0.04 2.02 2.10 2rpaA9 GLN 57 HG2 0.30 -0.07 0.07 -0.04 2.40 2.65 2rpaA9 GLN 57 HG3 0.42 0.16 0.16 -0.04 2.39 3.09 2rpaA9 GLN 57 HE21 0.12 -0.02 0.00 -0.04 6.97 7.03 2rpaA9 GLN 57 HE22 0.08 -0.05 -0.01 -0.04 7.69 7.67 2rpaA9 GLU 58 H 0.06 0.37 -0.11 -0.55 8.60 8.37 2rpaA9 GLU 58 HA -0.03 0.03 0.42 -0.75 4.29 3.96 2rpaA9 GLU 58 HB2 0.02 0.18 0.19 -0.04 2.09 2.44 2rpaA9 GLU 58 HB3 -0.00 -0.03 0.03 -0.04 1.99 1.94 2rpaA9 GLU 58 HG2 0.01 -0.01 0.05 -0.04 2.34 2.34 2rpaA9 GLU 58 HG3 0.03 0.04 0.07 -0.04 2.34 2.44 2rpaA9 ILE 59 H -0.12 0.39 -0.33 -0.55 8.25 7.64 2rpaA9 ILE 59 HA -0.07 0.04 0.48 -0.75 4.18 3.89 2rpaA9 ILE 59 HB -0.40 0.17 0.12 -0.04 1.89 1.74 2rpaA9 ILE 59 HG12 0.02 -0.04 -0.00 -0.04 1.49 1.43 2rpaA9 ILE 59 HG13 -0.01 0.17 0.01 -0.04 1.21 1.34 2rpaA9 ILE 59 HG23 -0.03 -0.03 -0.03 -0.04 0.93 0.80 2rpaA9 ILE 59 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.79 2rpaA9 ASN 60 H -0.57 0.49 -0.10 -0.55 8.53 7.81 2rpaA9 ASN 60 HA -0.43 0.03 0.49 -0.75 4.76 4.10 2rpaA9 ASN 60 HB2 -1.25 -0.02 0.09 -0.04 2.88 1.66 2rpaA9 ASN 60 HB3 -0.76 0.12 0.23 -0.04 2.79 2.33 2rpaA9 ASN 60 HD21 -0.00 0.04 0.03 -0.04 7.03 7.05 2rpaA9 ASN 60 HD22 0.04 -0.02 -0.08 -0.04 7.74 7.64 2rpaA9 VAL 61 H -0.19 0.69 0.03 -0.55 8.24 8.22 2rpaA9 VAL 61 HA -0.10 0.03 0.41 -0.75 4.13 3.73 2rpaA9 VAL 61 HB -0.04 0.05 0.12 -0.04 2.12 2.20 2rpaA9 VAL 61 HG13 -0.06 -0.00 0.01 -0.04 0.97 0.87 2rpaA9 VAL 61 HG23 -0.04 -0.01 0.02 -0.04 0.95 0.87 2rpaA9 GLU 62 H -0.18 0.34 -0.48 -0.55 8.60 7.73 2rpaA9 GLU 62 HA -0.13 0.02 0.43 -0.75 4.29 3.86 2rpaA9 GLU 62 HB2 -0.08 0.11 0.16 -0.04 2.09 2.23 2rpaA9 GLU 62 HB3 -0.22 0.11 0.18 -0.04 1.99 2.03 2rpaA9 GLU 62 HG2 0.06 -0.02 -0.03 -0.04 2.34 2.31 2rpaA9 GLU 62 HG3 -0.26 -0.04 -0.31 -0.04 2.34 1.69 2rpaA9 ALA 63 H -0.50 0.43 -0.18 -0.55 8.40 7.61 2rpaA9 ALA 63 HA -0.88 -0.01 0.34 -0.75 4.34 3.03 2rpaA9 ALA 63 HB3 -0.41 0.04 0.10 -0.04 1.41 1.10 2rpaA9 LYS 64 H -0.20 0.29 -0.56 -0.55 8.42 7.40 2rpaA9 LYS 64 HA -0.08 0.03 0.40 -0.75 4.32 3.91 2rpaA9 LYS 64 HB2 -0.09 0.04 0.12 -0.04 1.87 1.90 2rpaA9 LYS 64 HB3 -0.07 0.11 0.09 -0.04 1.79 1.87 2rpaA9 LYS 64 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.40 2rpaA9 LYS 64 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 2rpaA9 LYS 64 HD2 -0.04 0.00 -0.31 -0.04 1.69 1.29 2rpaA9 LYS 64 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.56 2rpaA9 LYS 64 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.91 2rpaA9 LYS 64 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.83 2rpaA9 GLN 65 H -0.11 0.41 -0.09 -0.55 8.47 8.14 2rpaA9 GLN 65 HA -0.05 0.02 0.41 -0.75 4.36 3.99 2rpaA9 GLN 65 HB2 -0.06 0.12 0.19 -0.04 2.15 2.36 2rpaA9 GLN 65 HB3 -0.03 -0.05 0.06 -0.04 2.02 1.96 2rpaA9 GLN 65 HG2 -0.04 -0.05 0.06 -0.04 2.40 2.34 2rpaA9 GLN 65 HG3 -0.07 0.23 0.18 -0.04 2.39 2.69 2rpaA9 GLN 65 HE21 -0.05 0.03 -0.10 -0.04 6.97 6.81 2rpaA9 GLN 65 HE22 -0.03 -0.04 -0.03 -0.04 7.69 7.55 2rpaA9 VAL 66 H -0.08 0.42 -0.16 -0.55 8.24 7.87 2rpaA9 VAL 66 HA 0.07 0.01 0.34 -0.75 4.13 3.79 2rpaA9 VAL 66 HB 0.02 0.18 0.06 -0.04 2.12 2.34 2rpaA9 VAL 66 HG13 0.28 -0.02 0.00 -0.04 0.97 1.19 2rpaA9 VAL 66 HG23 0.07 0.00 0.00 -0.04 0.95 0.98 2rpaA9 LYS 67 H -0.04 0.33 -0.53 -0.55 8.42 7.62 2rpaA9 LYS 67 HA -0.04 -0.03 0.37 -0.75 4.32 3.86 2rpaA9 LYS 67 HB2 -0.03 -0.01 0.14 -0.04 1.87 1.93 2rpaA9 LYS 67 HB3 -0.04 0.13 0.09 -0.04 1.79 1.93 2rpaA9 LYS 67 HG2 -0.03 0.03 0.01 -0.04 1.46 1.43 2rpaA9 LYS 67 HG3 -0.01 -0.07 0.03 -0.04 1.46 1.36 2rpaA9 LYS 67 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 2rpaA9 LYS 67 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 2rpaA9 LYS 67 HE2 -0.02 0.03 -0.08 -0.04 2.99 2.87 2rpaA9 LYS 67 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.85 2rpaA9 ASP 68 H -0.06 0.39 -0.18 -0.55 8.40 8.01 2rpaA9 ASP 68 HA -0.06 0.06 0.58 -0.75 4.63 4.46 2rpaA9 ASP 68 HB2 -0.04 -0.02 0.14 -0.04 2.71 2.75 2rpaA9 ASP 68 HB3 -0.04 -0.01 0.14 -0.04 2.70 2.74 2rpaA9 ILE 69 H -0.07 0.46 0.09 -0.55 8.25 8.18 2rpaA9 ILE 69 HA -0.07 -0.02 0.36 -0.75 4.18 3.69 2rpaA9 ILE 69 HB 0.01 -0.04 0.06 -0.04 1.89 1.88 2rpaA9 ILE 69 HG12 -0.04 0.12 0.15 -0.04 1.49 1.68 2rpaA9 ILE 69 HG13 -0.20 0.04 -0.36 -0.04 1.21 0.64 2rpaA9 ILE 69 HG23 -0.00 0.02 -0.05 -0.04 0.93 0.86 2rpaA9 ILE 69 HD13 0.26 -0.03 -0.07 -0.04 0.88 1.00 2rpaA9 MET 70 H -0.32 0.34 -0.45 -0.55 8.47 7.49 2rpaA9 MET 70 HA -1.25 -0.00 0.56 -0.75 4.52 3.07 2rpaA9 MET 70 HB2 -0.72 -0.16 0.13 -0.04 2.15 1.36 2rpaA9 MET 70 HB3 -0.87 0.05 0.12 -0.04 2.03 1.30 2rpaA9 MET 70 HG2 -0.16 0.07 0.14 -0.04 2.63 2.64 2rpaA9 MET 70 HG3 -0.18 0.07 -0.38 -0.04 2.56 2.03 2rpaA9 MET 70 HE3 -0.01 0.05 -0.04 -0.04 2.10 2.05 2rpaA9 LYS 71 H -0.25 0.04 0.21 -0.55 8.42 7.86 2rpaA9 LYS 71 HA -0.09 0.19 0.67 -0.75 4.32 4.34 2rpaA9 LYS 71 HB2 -0.05 0.07 0.13 -0.04 1.87 1.98 2rpaA9 LYS 71 HB3 -0.02 -0.03 0.11 -0.04 1.79 1.81 2rpaA9 LYS 71 HG2 -0.01 0.00 0.03 -0.04 1.46 1.45 2rpaA9 LYS 71 HG3 -0.02 -0.12 -0.00 -0.04 1.46 1.27 2rpaA9 LYS 71 HD2 -0.04 -0.01 0.14 -0.04 1.69 1.74 2rpaA9 LYS 71 HD3 -0.03 0.07 0.05 -0.04 1.68 1.73 2rpaA9 LYS 71 HE2 -0.01 -0.05 0.04 -0.04 2.99 2.93 2rpaA9 LYS 71 HE3 -0.02 0.02 0.04 -0.04 2.99 3.00 2rpaA9 THR 72 H -0.04 0.14 0.10 -0.55 8.28 7.93 2rpaA9 THR 72 HA -0.02 0.18 0.38 -0.75 4.39 4.17 2rpaA9 THR 72 HB -0.01 -0.01 0.09 -0.04 4.32 4.35 2rpaA9 THR 72 HG23 -0.03 0.04 0.01 -0.04 1.22 1.20