============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 18 1.040 -5.529 20.488 -16.679 -99.200 -91.000 TRP6 18 1.020 -4.128 21.124 -18.468 -99.200 -91.000 PHE 35 1.000 -10.874 15.591 -26.922 -99.200 -91.000 HIS 39 0.900 -6.347 20.207 -35.506 -99.200 -91.000 HIS 44 0.900 -10.260 19.608 -23.633 -99.200 -91.000 HIS 49 0.900 -7.446 20.815 -20.042 -99.200 -91.000 HIS 58 0.900 0.338 31.014 -21.963 -99.200 -91.000 TYR 61 0.840 -1.113 23.463 -13.175 -99.200 -91.000 TRP 62 1.040 -1.189 14.106 -18.361 -99.200 -91.000 TRP6 62 1.020 -2.392 15.199 -20.072 -99.200 -91.000 PHE 72 1.000 7.428 24.272 -21.085 -99.200 -91.000 TYR 76 0.840 7.482 28.715 -29.946 -99.200 -91.000 HIS 81 0.900 4.443 19.054 -21.325 -99.200 -91.000 HIS 85 0.900 1.281 15.654 -20.928 -99.200 -91.000 PHE 91 1.000 12.781 13.441 -35.330 -99.200 -91.000 PHE 95 1.000 19.883 -1.269 -35.020 -99.200 -91.000 PHE 102 1.000 13.984 6.445 -28.599 -99.200 -91.000 HIS 111 0.900 17.526 3.923 -28.943 -99.200 -91.000 HIS 115 0.900 20.241 1.304 -31.886 -99.200 -91.000 PHE 121 1.000 23.108 -7.044 -42.032 -99.200 -91.000 PHE 125 1.000 38.515 -12.261 -46.626 -99.200 -91.000 PHE 132 1.000 30.729 -4.236 -44.162 -99.200 -91.000 HIS 141 0.900 35.297 -5.115 -46.628 -99.200 -91.000 HIS 143 0.900 34.919 -3.715 -53.766 -99.200 -91.000 HIS 145 0.900 37.883 -9.280 -47.531 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rpcA17 GLY 1 HA2 -0.05 -0.15 0.24 -0.51 4.01 3.55 2rpcA17 GLY 1 HA3 -0.02 -0.01 0.24 -0.51 4.01 3.71 2rpcA17 SER 2 H -0.04 0.03 0.09 -0.55 8.46 8.00 2rpcA17 SER 2 HA -0.02 -0.00 0.40 -0.75 4.49 4.11 2rpcA17 SER 2 HB2 -0.03 0.03 0.07 -0.04 3.95 3.98 2rpcA17 SER 2 HB3 -0.02 -0.11 0.04 -0.04 3.93 3.79 2rpcA17 SER 3 H -0.01 -0.12 0.23 -0.55 8.46 8.01 2rpcA17 SER 3 HA -0.00 0.27 0.93 -0.75 4.49 4.93 2rpcA17 SER 3 HB2 -0.00 -0.10 0.02 -0.04 3.95 3.83 2rpcA17 SER 3 HB3 0.00 0.02 0.04 -0.04 3.93 3.95 2rpcA17 GLY 4 H -0.01 -0.15 0.15 -0.55 8.43 7.87 2rpcA17 GLY 4 HA2 -0.02 -0.01 0.29 -0.51 4.01 3.76 2rpcA17 GLY 4 HA3 -0.01 0.28 0.93 -0.51 4.01 4.70 2rpcA17 SER 5 H -0.01 -0.01 0.15 -0.55 8.46 8.05 2rpcA17 SER 5 HA -0.00 0.08 0.44 -0.75 4.49 4.25 2rpcA17 SER 5 HB2 -0.01 -0.08 0.23 -0.04 3.95 4.05 2rpcA17 SER 5 HB3 -0.00 0.06 0.07 -0.04 3.93 4.01 2rpcA17 SER 6 H -0.00 0.26 0.36 -0.55 8.46 8.53 2rpcA17 SER 6 HA -0.00 0.10 0.59 -0.75 4.49 4.43 2rpcA17 SER 6 HB2 -0.00 0.08 -0.02 -0.04 3.95 3.96 2rpcA17 SER 6 HB3 -0.00 -0.11 0.11 -0.04 3.93 3.89 2rpcA17 GLY 7 H 0.00 0.16 0.03 -0.55 8.43 8.08 2rpcA17 GLY 7 HA2 0.00 0.02 0.38 -0.51 4.01 3.90 2rpcA17 GLY 7 HA3 0.00 0.20 0.95 -0.51 4.01 4.65 2rpcA17 GLN 8 H 0.00 0.25 -0.08 -0.55 8.47 8.10 2rpcA17 GLN 8 HA 0.00 0.23 0.93 -0.75 4.36 4.77 2rpcA17 GLN 8 HB2 0.01 -0.04 -0.00 -0.04 2.15 2.07 2rpcA17 GLN 8 HB3 0.01 -0.00 -0.09 -0.04 2.02 1.90 2rpcA17 GLN 8 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.32 2rpcA17 GLN 8 HG3 0.01 0.09 -0.00 -0.04 2.39 2.44 2rpcA17 GLN 8 HE21 0.00 -0.02 0.05 -0.04 6.97 6.96 2rpcA17 GLN 8 HE22 0.01 -0.00 0.05 -0.04 7.69 7.70 2rpcA17 PRO 9 HA 0.01 0.02 0.41 -0.51 4.44 4.37 2rpcA17 PRO 9 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 2rpcA17 PRO 9 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 2rpcA17 PRO 9 HG2 0.01 0.03 0.14 -0.04 2.03 2.16 2rpcA17 PRO 9 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 2rpcA17 PRO 9 HD2 0.01 0.09 0.22 -0.04 3.68 3.95 2rpcA17 PRO 9 HD3 0.01 0.19 0.19 -0.04 3.65 3.99 2rpcA17 ILE 10 H 0.01 0.17 0.20 -0.55 8.25 8.08 2rpcA17 ILE 10 HA 0.01 0.18 0.93 -0.75 4.18 4.55 2rpcA17 ILE 10 HB 0.02 -0.05 0.04 -0.04 1.89 1.86 2rpcA17 ILE 10 HG12 0.01 0.04 -0.30 -0.04 1.49 1.20 2rpcA17 ILE 10 HG13 0.01 0.18 -0.12 -0.04 1.21 1.24 2rpcA17 ILE 10 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 2rpcA17 ILE 10 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 2rpcA17 LYS 11 H 0.02 0.22 0.09 -0.55 8.42 8.19 2rpcA17 LYS 11 HA 0.03 0.16 0.99 -0.75 4.32 4.74 2rpcA17 LYS 11 HB2 0.02 0.01 0.13 -0.04 1.87 1.98 2rpcA17 LYS 11 HB3 0.02 0.02 -0.01 -0.04 1.79 1.78 2rpcA17 LYS 11 HG2 0.02 -0.00 -0.05 -0.04 1.46 1.38 2rpcA17 LYS 11 HG3 0.02 0.02 -0.09 -0.04 1.46 1.38 2rpcA17 LYS 11 HD2 0.02 -0.01 -0.24 -0.04 1.69 1.42 2rpcA17 LYS 11 HD3 0.02 -0.12 -0.45 -0.04 1.68 1.08 2rpcA17 LYS 11 HE2 0.01 0.05 -0.09 -0.04 2.99 2.93 2rpcA17 LYS 11 HE3 0.01 0.00 -0.04 -0.04 2.99 2.93 2rpcA17 GLN 12 H 0.04 0.48 0.26 -0.55 8.47 8.70 2rpcA17 GLN 12 HA 0.03 0.14 0.99 -0.75 4.36 4.76 2rpcA17 GLN 12 HB2 0.03 -0.07 -0.03 -0.04 2.15 2.04 2rpcA17 GLN 12 HB3 0.04 0.00 -0.02 -0.04 2.02 2.00 2rpcA17 GLN 12 HG2 0.04 0.03 0.05 -0.04 2.40 2.48 2rpcA17 GLN 12 HG3 0.03 -0.01 0.02 -0.04 2.39 2.38 2rpcA17 GLN 12 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.88 2rpcA17 GLN 12 HE22 0.02 0.01 -0.04 -0.04 7.69 7.64 2rpcA17 GLU 13 H 0.04 0.13 0.17 -0.55 8.60 8.39 2rpcA17 GLU 13 HA 0.07 0.28 0.86 -0.75 4.29 4.74 2rpcA17 GLU 13 HB2 0.03 -0.02 0.18 -0.04 2.09 2.24 2rpcA17 GLU 13 HB3 0.04 0.05 0.04 -0.04 1.99 2.07 2rpcA17 GLU 13 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 2rpcA17 GLU 13 HG3 0.03 -0.03 -0.11 -0.04 2.34 2.18 2rpcA17 LEU 14 H 0.16 0.12 0.35 -0.55 8.37 8.45 2rpcA17 LEU 14 HA 0.11 0.24 0.83 -0.75 4.35 4.78 2rpcA17 LEU 14 HB2 0.35 -0.13 -0.03 -0.04 1.64 1.80 2rpcA17 LEU 14 HB3 0.13 0.04 0.06 -0.04 1.64 1.83 2rpcA17 LEU 14 HG 0.13 0.22 -0.33 -0.04 1.64 1.63 2rpcA17 LEU 14 HD13 -0.01 -0.07 -0.38 -0.04 0.93 0.44 2rpcA17 LEU 14 HD23 0.06 0.01 -0.25 -0.04 0.89 0.67 2rpcA17 SER 15 H 0.17 0.26 0.18 -0.55 8.46 8.53 2rpcA17 SER 15 HA 0.15 0.30 0.93 -0.75 4.49 5.11 2rpcA17 SER 15 HB2 0.13 0.01 0.09 -0.04 3.95 4.14 2rpcA17 SER 15 HB3 0.09 -0.02 0.01 -0.04 3.93 3.97 2rpcA17 CYS 16 H 0.16 0.34 0.06 -0.55 8.50 8.51 2rpcA17 CYS 16 HA 0.31 0.21 0.93 -0.75 4.58 5.28 2rpcA17 CYS 16 HB2 0.38 -0.01 -0.10 -0.04 2.97 3.20 2rpcA17 CYS 16 HB3 0.30 0.02 0.04 -0.04 2.97 3.29 2rpcA17 LYS 17 H -0.33 0.24 -0.04 -0.55 8.42 7.73 2rpcA17 LYS 17 HA -0.23 0.15 0.53 -0.75 4.32 4.01 2rpcA17 LYS 17 HB2 -0.78 -0.10 0.20 -0.04 1.87 1.16 2rpcA17 LYS 17 HB3 -0.30 0.02 0.02 -0.04 1.79 1.49 2rpcA17 LYS 17 HG2 -0.03 0.04 -0.02 -0.04 1.46 1.40 2rpcA17 LYS 17 HG3 -0.06 0.03 -0.01 -0.04 1.46 1.38 2rpcA17 LYS 17 HD2 -0.08 0.07 -0.30 -0.04 1.69 1.35 2rpcA17 LYS 17 HD3 0.00 0.01 -0.12 -0.04 1.68 1.53 2rpcA17 LYS 17 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 2rpcA17 LYS 17 HE3 -0.07 -0.03 -0.07 -0.04 2.99 2.77 2rpcA17 TRP 18 H -0.05 0.23 0.31 -0.55 7.97 7.92 2rpcA17 TRP 18 HA -0.50 0.19 0.98 -0.75 4.62 4.53 2rpcA17 TRP 18 HB2 -0.43 0.05 -0.03 -0.04 3.23 2.78 2rpcA17 TRP 18 HB3 0.08 -0.05 0.19 -0.04 3.23 3.41 2rpcA17 TRP 18 HD1 0.09 -0.11 -0.26 -0.04 7.22 6.90 2rpcA17 TRP 18 HE1 0.27 -0.01 -0.04 -0.04 10.20 10.37 2rpcA17 TRP 18 HE3 -0.57 -0.01 -0.12 -0.04 7.59 6.85 2rpcA17 TRP 18 HZ2 0.30 0.24 0.12 -0.04 7.44 8.06 2rpcA17 TRP 18 HZ3 0.11 0.04 -0.02 -0.04 7.13 7.21 2rpcA17 TRP 18 HH2 0.14 0.05 -0.05 -0.04 7.19 7.29 2rpcA17 ILE 19 H -0.48 0.66 0.23 -0.55 8.25 8.10 2rpcA17 ILE 19 HA 0.02 0.26 0.99 -0.75 4.18 4.69 2rpcA17 ILE 19 HB -0.12 -0.02 -0.15 -0.04 1.89 1.56 2rpcA17 ILE 19 HG12 -0.10 0.20 -0.38 -0.04 1.49 1.17 2rpcA17 ILE 19 HG13 -0.23 -0.19 -0.24 -0.04 1.21 0.51 2rpcA17 ILE 19 HG23 -0.04 0.02 -0.23 -0.04 0.93 0.64 2rpcA17 ILE 19 HD13 -0.07 0.03 -0.16 -0.04 0.88 0.64 2rpcA17 ASP 20 H 0.16 0.21 0.02 -0.55 8.40 8.23 2rpcA17 ASP 20 HA -0.20 0.04 0.53 -0.75 4.63 4.25 2rpcA17 ASP 20 HB2 0.24 0.06 0.04 -0.04 2.71 3.01 2rpcA17 ASP 20 HB3 0.11 -0.00 0.14 -0.04 2.70 2.90 2rpcA17 GLU 21 H -0.33 0.22 0.22 -0.55 8.60 8.16 2rpcA17 GLU 21 HA -0.06 0.08 0.31 -0.75 4.29 3.87 2rpcA17 GLU 21 HB2 -0.04 0.04 -0.02 -0.04 2.09 2.04 2rpcA17 GLU 21 HB3 0.00 0.06 0.11 -0.04 1.99 2.13 2rpcA17 GLU 21 HG2 -0.03 0.06 0.07 -0.04 2.34 2.40 2rpcA17 GLU 21 HG3 -0.59 -0.24 0.10 -0.04 2.34 1.57 2rpcA17 ALA 22 H -0.21 0.02 -0.33 -0.55 8.40 7.33 2rpcA17 ALA 22 HA -0.04 0.20 0.65 -0.75 4.34 4.40 2rpcA17 ALA 22 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.40 2rpcA17 GLN 23 H -0.04 0.54 -0.52 -0.55 8.47 7.90 2rpcA17 GLN 23 HA -0.00 -0.00 0.59 -0.75 4.36 4.19 2rpcA17 GLN 23 HB2 0.02 -0.14 0.12 -0.04 2.15 2.10 2rpcA17 GLN 23 HB3 0.02 -0.05 0.19 -0.04 2.02 2.13 2rpcA17 GLN 23 HG2 -0.02 0.24 0.13 -0.04 2.40 2.71 2rpcA17 GLN 23 HG3 -0.00 0.09 0.06 -0.04 2.39 2.49 2rpcA17 GLN 23 HE21 0.01 -0.24 0.18 -0.04 6.97 6.89 2rpcA17 GLN 23 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 2rpcA17 LEU 24 H 0.00 0.12 0.16 -0.55 8.37 8.11 2rpcA17 LEU 24 HA -0.00 0.18 0.53 -0.75 4.35 4.30 2rpcA17 LEU 24 HB2 -0.00 -0.03 0.12 -0.04 1.64 1.68 2rpcA17 LEU 24 HB3 -0.00 -0.00 0.20 -0.04 1.64 1.79 2rpcA17 LEU 24 HG -0.00 -0.02 0.05 -0.04 1.64 1.62 2rpcA17 LEU 24 HD13 -0.00 0.02 -0.12 -0.04 0.93 0.78 2rpcA17 LEU 24 HD23 -0.00 -0.00 0.06 -0.04 0.89 0.91 2rpcA17 SER 25 H 0.00 0.03 -0.74 -0.55 8.46 7.21 2rpcA17 SER 25 HA -0.00 0.20 0.87 -0.75 4.49 4.80 2rpcA17 SER 25 HB2 0.00 0.08 -0.08 -0.04 3.95 3.91 2rpcA17 SER 25 HB3 0.01 -0.00 -0.06 -0.04 3.93 3.83 2rpcA17 ARG 26 H -0.00 0.25 0.06 -0.55 8.46 8.21 2rpcA17 ARG 26 HA -0.00 -0.10 0.36 -0.75 4.34 3.83 2rpcA17 ARG 26 HB2 -0.00 -0.00 -0.14 -0.04 1.90 1.72 2rpcA17 ARG 26 HB3 -0.00 0.01 -0.08 -0.04 1.80 1.69 2rpcA17 ARG 26 HG2 -0.00 0.31 -0.21 -0.04 1.67 1.73 2rpcA17 ARG 26 HG3 -0.00 -0.02 -0.09 -0.04 1.67 1.51 2rpcA17 ARG 26 HD2 -0.00 -0.21 0.19 -0.04 3.22 3.15 2rpcA17 ARG 26 HD3 -0.00 0.04 0.05 -0.04 3.22 3.26 2rpcA17 PRO 27 HA -0.00 0.05 0.36 -0.51 4.44 4.33 2rpcA17 PRO 27 HB2 -0.01 0.13 -0.05 -0.04 2.28 2.32 2rpcA17 PRO 27 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 2rpcA17 PRO 27 HG2 -0.00 0.04 0.00 -0.04 2.03 2.03 2rpcA17 PRO 27 HG3 -0.00 0.02 0.07 -0.04 2.03 2.07 2rpcA17 PRO 27 HD2 -0.00 0.09 0.29 -0.04 3.68 4.02 2rpcA17 PRO 27 HD3 -0.00 0.07 0.20 -0.04 3.65 3.88 2rpcA17 LYS 28 H -0.01 0.09 0.12 -0.55 8.42 8.07 2rpcA17 LYS 28 HA -0.00 0.06 0.31 -0.75 4.32 3.93 2rpcA17 LYS 28 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.86 2rpcA17 LYS 28 HB3 -0.01 0.03 0.01 -0.04 1.79 1.77 2rpcA17 LYS 28 HG2 -0.01 0.13 0.14 -0.04 1.46 1.68 2rpcA17 LYS 28 HG3 -0.01 -0.07 0.12 -0.04 1.46 1.47 2rpcA17 LYS 28 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 2rpcA17 LYS 28 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 2rpcA17 LYS 28 HE2 -0.01 -0.08 0.07 -0.04 2.99 2.93 2rpcA17 LYS 28 HE3 -0.02 0.04 0.11 -0.04 2.99 3.08 2rpcA17 LYS 29 H 0.00 0.05 0.16 -0.55 8.42 8.08 2rpcA17 LYS 29 HA -0.01 0.21 0.85 -0.75 4.32 4.62 2rpcA17 LYS 29 HB2 -0.00 -0.06 0.09 -0.04 1.87 1.86 2rpcA17 LYS 29 HB3 -0.00 0.12 -0.02 -0.04 1.79 1.85 2rpcA17 LYS 29 HG2 0.02 -0.04 -0.10 -0.04 1.46 1.30 2rpcA17 LYS 29 HG3 0.01 -0.01 -0.08 -0.04 1.46 1.34 2rpcA17 LYS 29 HD2 0.01 0.05 -0.06 -0.04 1.69 1.64 2rpcA17 LYS 29 HD3 0.01 -0.07 -0.05 -0.04 1.68 1.53 2rpcA17 LYS 29 HE2 0.00 -0.05 -0.07 -0.04 2.99 2.82 2rpcA17 LYS 29 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 2rpcA17 SER 30 H -0.01 0.18 0.11 -0.55 8.46 8.19 2rpcA17 SER 30 HA -0.03 0.33 0.90 -0.75 4.49 4.93 2rpcA17 SER 30 HB2 -0.11 -0.04 -0.06 -0.04 3.95 3.70 2rpcA17 SER 30 HB3 -0.11 0.03 -0.13 -0.04 3.93 3.69 2rpcA17 CYS 31 H 0.09 0.39 0.32 -0.55 8.50 8.75 2rpcA17 CYS 31 HA 0.08 -0.01 0.39 -0.75 4.58 4.28 2rpcA17 CYS 31 HB2 0.30 0.02 0.21 -0.04 2.97 3.46 2rpcA17 CYS 31 HB3 0.23 -0.06 0.38 -0.04 2.97 3.48 2rpcA17 ASP 32 H 0.02 0.04 0.26 -0.55 8.40 8.16 2rpcA17 ASP 32 HA -0.01 0.06 0.66 -0.75 4.63 4.59 2rpcA17 ASP 32 HB2 -0.02 -0.02 0.08 -0.04 2.71 2.71 2rpcA17 ASP 32 HB3 -0.01 0.05 0.19 -0.04 2.70 2.89 2rpcA17 ARG 33 H -0.02 0.30 0.33 -0.55 8.46 8.51 2rpcA17 ARG 33 HA -0.16 0.04 0.43 -0.75 4.34 3.90 2rpcA17 ARG 33 HB2 -0.12 0.12 -0.47 -0.04 1.90 1.40 2rpcA17 ARG 33 HB3 -0.22 -0.04 -0.14 -0.04 1.80 1.36 2rpcA17 ARG 33 HG2 -0.73 0.03 0.10 -0.04 1.67 1.04 2rpcA17 ARG 33 HG3 -0.28 0.00 0.20 -0.04 1.67 1.55 2rpcA17 ARG 33 HD2 -0.12 0.06 0.01 -0.04 3.22 3.12 2rpcA17 ARG 33 HD3 -0.35 -0.04 -0.03 -0.04 3.22 2.77 2rpcA17 THR 34 H -0.50 0.24 0.21 -0.55 8.28 7.68 2rpcA17 THR 34 HA 0.04 0.21 0.55 -0.75 4.39 4.44 2rpcA17 THR 34 HB -0.02 0.19 0.05 -0.04 4.32 4.50 2rpcA17 THR 34 HG23 -0.12 -0.02 -0.09 -0.04 1.22 0.95 2rpcA17 PHE 35 H 0.23 0.13 0.29 -0.55 8.34 8.44 2rpcA17 PHE 35 HA -0.01 0.15 0.66 -0.75 4.62 4.67 2rpcA17 PHE 35 HB2 0.02 0.07 -0.10 -0.04 3.15 3.09 2rpcA17 PHE 35 HB3 0.01 -0.11 0.10 -0.04 3.06 3.02 2rpcA17 PHE 35 HD2 -0.01 -0.06 -0.27 -0.04 7.28 6.90 2rpcA17 PHE 35 HE2 -0.08 0.03 -0.21 -0.04 7.38 7.08 2rpcA17 PHE 35 HZ -0.79 0.02 -0.11 -0.04 7.32 6.39 2rpcA17 SER 36 H 0.16 0.06 0.19 -0.55 8.46 8.32 2rpcA17 SER 36 HA 0.07 0.32 0.74 -0.75 4.49 4.86 2rpcA17 SER 36 HB2 0.07 -0.08 0.19 -0.04 3.95 4.09 2rpcA17 SER 36 HB3 0.05 0.03 0.07 -0.04 3.93 4.04 2rpcA17 THR 37 H 0.12 -0.02 0.16 -0.55 8.28 7.99 2rpcA17 THR 37 HA 0.05 0.31 0.96 -0.75 4.39 4.96 2rpcA17 THR 37 HB 0.06 -0.02 0.14 -0.04 4.32 4.45 2rpcA17 THR 37 HG23 0.05 0.06 -0.03 -0.04 1.22 1.26 2rpcA17 MET 38 H 0.04 0.24 0.13 -0.55 8.47 8.34 2rpcA17 MET 38 HA -0.02 0.15 0.35 -0.75 4.52 4.24 2rpcA17 MET 38 HB2 0.01 0.13 0.09 -0.04 2.15 2.34 2rpcA17 MET 38 HB3 0.03 -0.06 0.13 -0.04 2.03 2.09 2rpcA17 MET 38 HG2 -0.01 0.09 -0.06 -0.04 2.63 2.61 2rpcA17 MET 38 HG3 0.00 -0.04 -0.23 -0.04 2.56 2.25 2rpcA17 MET 38 HE3 0.01 0.03 -0.08 -0.04 2.10 2.02 2rpcA17 HIS 39 H 0.11 0.15 -0.04 -0.55 8.41 8.08 2rpcA17 HIS 39 HA -0.03 0.07 0.31 -0.75 4.63 4.21 2rpcA17 HIS 39 HB2 -0.01 0.03 0.10 -0.04 3.26 3.34 2rpcA17 HIS 39 HB3 -0.00 0.01 -0.02 -0.04 3.20 3.14 2rpcA17 HIS 39 HD2 0.01 0.02 -0.08 -0.04 6.97 6.87 2rpcA17 HIS 39 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.70 2rpcA17 GLU 40 H 0.06 0.05 -0.58 -0.55 8.60 7.58 2rpcA17 GLU 40 HA -0.01 0.06 0.34 -0.75 4.29 3.92 2rpcA17 GLU 40 HB2 0.12 0.23 0.14 -0.04 2.09 2.55 2rpcA17 GLU 40 HB3 0.34 0.05 0.02 -0.04 1.99 2.36 2rpcA17 GLU 40 HG2 0.10 -0.06 0.02 -0.04 2.34 2.37 2rpcA17 GLU 40 HG3 0.13 -0.14 0.11 -0.04 2.34 2.40 2rpcA17 LEU 41 H -0.30 0.39 -0.15 -0.55 8.37 7.77 2rpcA17 LEU 41 HA -1.89 0.06 0.39 -0.75 4.35 2.15 2rpcA17 LEU 41 HB2 -0.78 -0.04 -0.04 -0.04 1.64 0.75 2rpcA17 LEU 41 HB3 -0.28 0.12 0.15 -0.04 1.64 1.59 2rpcA17 LEU 41 HG -0.10 -0.02 -0.44 -0.04 1.64 1.03 2rpcA17 LEU 41 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.69 2rpcA17 LEU 41 HD23 0.03 0.01 -0.09 -0.04 0.89 0.80 2rpcA17 VAL 42 H -0.17 0.61 -0.07 -0.55 8.24 8.06 2rpcA17 VAL 42 HA -0.05 0.03 0.26 -0.75 4.13 3.63 2rpcA17 VAL 42 HB -0.12 0.06 0.05 -0.04 2.12 2.06 2rpcA17 VAL 42 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.75 2rpcA17 VAL 42 HG23 -0.03 -0.02 -0.20 -0.04 0.95 0.66 2rpcA17 THR 43 H -0.22 0.68 -0.17 -0.55 8.28 8.01 2rpcA17 THR 43 HA -0.11 -0.00 0.33 -0.75 4.39 3.85 2rpcA17 THR 43 HB -0.12 0.16 0.06 -0.04 4.32 4.37 2rpcA17 THR 43 HG23 -0.05 -0.02 -0.01 -0.04 1.22 1.10 2rpcA17 HIS 44 H -0.02 0.35 -0.72 -0.55 8.41 7.47 2rpcA17 HIS 44 HA 0.00 -0.01 0.67 -0.75 4.63 4.54 2rpcA17 HIS 44 HB2 0.23 0.02 0.08 -0.04 3.26 3.55 2rpcA17 HIS 44 HB3 -0.12 0.17 0.24 -0.04 3.20 3.45 2rpcA17 HIS 44 HD2 0.33 -0.03 -0.18 -0.04 6.97 7.05 2rpcA17 HIS 44 HE1 -0.09 0.03 -0.05 -0.04 7.75 7.60 2rpcA17 VAL 45 H 0.19 0.70 0.12 -0.55 8.24 8.70 2rpcA17 VAL 45 HA 0.25 0.05 0.22 -0.75 4.13 3.89 2rpcA17 VAL 45 HB 0.18 0.02 -0.06 -0.04 2.12 2.22 2rpcA17 VAL 45 HG13 0.55 -0.01 -0.04 -0.04 0.97 1.44 2rpcA17 VAL 45 HG23 0.38 0.06 -0.07 -0.04 0.95 1.28 2rpcA17 THR 46 H 0.01 0.32 -0.78 -0.55 8.28 7.27 2rpcA17 THR 46 HA 0.03 0.10 0.69 -0.75 4.39 4.45 2rpcA17 THR 46 HB -0.04 -0.03 0.01 -0.04 4.32 4.22 2rpcA17 THR 46 HG23 -0.03 -0.01 -0.14 -0.04 1.22 1.00 2rpcA17 MET 47 H -0.06 0.36 -0.08 -0.55 8.47 8.13 2rpcA17 MET 47 HA -0.07 0.10 0.56 -0.75 4.52 4.35 2rpcA17 MET 47 HB2 -0.06 0.14 0.22 -0.04 2.15 2.41 2rpcA17 MET 47 HB3 -0.05 -0.08 0.04 -0.04 2.03 1.89 2rpcA17 MET 47 HG2 -0.05 -0.04 -0.13 -0.04 2.63 2.38 2rpcA17 MET 47 HG3 -0.05 0.12 0.18 -0.04 2.56 2.76 2rpcA17 MET 47 HE3 -0.02 -0.01 -0.05 -0.04 2.10 1.98 2rpcA17 GLU 48 H -0.16 0.24 0.36 -0.55 8.60 8.49 2rpcA17 GLU 48 HA -0.24 0.03 0.45 -0.75 4.29 3.77 2rpcA17 GLU 48 HB2 -0.91 -0.10 0.11 -0.04 2.09 1.14 2rpcA17 GLU 48 HB3 -0.48 -0.02 0.14 -0.04 1.99 1.60 2rpcA17 GLU 48 HG2 -0.03 0.01 0.10 -0.04 2.34 2.38 2rpcA17 GLU 48 HG3 0.27 -0.04 0.05 -0.04 2.34 2.58 2rpcA17 HIS 49 H -0.23 -0.08 -1.37 -0.55 8.41 6.18 2rpcA17 HIS 49 HA -0.64 0.13 0.70 -0.75 4.63 4.07 2rpcA17 HIS 49 HB2 -0.45 -0.07 -0.07 -0.04 3.26 2.63 2rpcA17 HIS 49 HB3 -1.11 0.02 0.00 -0.04 3.20 2.07 2rpcA17 HIS 49 HD2 -2.55 -0.02 0.03 -0.04 6.97 4.38 2rpcA17 HIS 49 HE1 0.21 0.01 -0.04 -0.04 7.75 7.88 2rpcA17 VAL 50 H -0.02 0.36 -0.09 -0.55 8.24 7.95 2rpcA17 VAL 50 HA 0.13 -0.04 0.45 -0.75 4.13 3.93 2rpcA17 VAL 50 HB 0.03 0.06 0.30 -0.04 2.12 2.47 2rpcA17 VAL 50 HG13 -0.05 -0.02 0.08 -0.04 0.97 0.94 2rpcA17 VAL 50 HG23 0.28 0.01 -0.01 -0.04 0.95 1.19 2rpcA17 GLY 51 H -0.09 -0.22 -0.81 -0.55 8.43 6.77 2rpcA17 GLY 51 HA2 -0.07 0.11 0.45 -0.51 4.01 4.00 2rpcA17 GLY 51 HA3 -0.03 -0.05 0.33 -0.51 4.01 3.75 2rpcA17 GLY 52 H -0.03 0.02 0.17 -0.55 8.43 8.04 2rpcA17 GLY 52 HA2 -0.05 0.16 0.54 -0.51 4.01 4.15 2rpcA17 GLY 52 HA3 -0.02 -0.04 0.41 -0.51 4.01 3.85 2rpcA17 PRO 53 HA 0.06 0.14 0.42 -0.51 4.44 4.54 2rpcA17 PRO 53 HB2 0.07 0.06 0.06 -0.04 2.28 2.43 2rpcA17 PRO 53 HB3 0.05 -0.03 0.13 -0.04 2.02 2.13 2rpcA17 PRO 53 HG2 0.03 0.05 0.01 -0.04 2.03 2.08 2rpcA17 PRO 53 HG3 0.02 0.03 0.07 -0.04 2.03 2.12 2rpcA17 PRO 53 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 2rpcA17 PRO 53 HD3 -0.01 0.14 0.18 -0.04 3.65 3.92 2rpcA17 GLU 54 H 0.04 -0.05 -0.61 -0.55 8.60 7.44 2rpcA17 GLU 54 HA 0.06 0.13 0.49 -0.75 4.29 4.22 2rpcA17 GLU 54 HB2 0.03 -0.07 0.01 -0.04 2.09 2.02 2rpcA17 GLU 54 HB3 0.03 0.02 -0.04 -0.04 1.99 1.96 2rpcA17 GLU 54 HG2 0.03 -0.04 -0.06 -0.04 2.34 2.23 2rpcA17 GLU 54 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.31 2rpcA17 GLN 55 H 0.12 0.24 -0.32 -0.55 8.47 7.96 2rpcA17 GLN 55 HA 0.09 -0.08 0.33 -0.75 4.36 3.96 2rpcA17 GLN 55 HB2 0.25 0.23 -0.01 -0.04 2.15 2.58 2rpcA17 GLN 55 HB3 0.24 0.00 -0.20 -0.04 2.02 2.02 2rpcA17 GLN 55 HG2 0.06 -0.10 -0.02 -0.04 2.40 2.30 2rpcA17 GLN 55 HG3 0.04 -0.11 0.01 -0.04 2.39 2.29 2rpcA17 GLN 55 HE21 0.01 0.25 -0.07 -0.04 6.97 7.11 2rpcA17 GLN 55 HE22 0.00 -0.13 -0.06 -0.04 7.69 7.47 2rpcA17 ASN 56 H 0.06 0.05 0.15 -0.55 8.53 8.25 2rpcA17 ASN 56 HA 0.00 0.08 0.34 -0.75 4.76 4.43 2rpcA17 ASN 56 HB2 0.03 0.02 0.17 -0.04 2.88 3.05 2rpcA17 ASN 56 HB3 0.04 -0.11 0.20 -0.04 2.79 2.88 2rpcA17 ASN 56 HD21 0.03 -0.02 0.03 -0.04 7.03 7.03 2rpcA17 ASN 56 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.68 2rpcA17 ASN 57 H 0.04 0.08 -0.00 -0.55 8.53 8.10 2rpcA17 ASN 57 HA -0.15 0.20 0.92 -0.75 4.76 4.97 2rpcA17 ASN 57 HB2 0.03 0.01 -0.07 -0.04 2.88 2.80 2rpcA17 ASN 57 HB3 0.00 0.02 -0.04 -0.04 2.79 2.73 2rpcA17 ASN 57 HD21 0.14 0.00 -0.15 -0.04 7.03 6.98 2rpcA17 ASN 57 HD22 0.16 -0.00 -0.01 -0.04 7.74 7.85 2rpcA17 HIS 58 H -0.18 0.19 0.10 -0.55 8.41 7.97 2rpcA17 HIS 58 HA 0.12 0.22 0.77 -0.75 4.63 4.98 2rpcA17 HIS 58 HB2 0.08 -0.12 0.20 -0.04 3.26 3.39 2rpcA17 HIS 58 HB3 0.08 0.03 0.05 -0.04 3.20 3.32 2rpcA17 HIS 58 HD2 0.03 -0.17 -0.11 -0.04 6.97 6.67 2rpcA17 HIS 58 HE1 0.04 0.12 -0.11 -0.04 7.75 7.75 2rpcA17 VAL 59 H 0.26 0.37 0.13 -0.55 8.24 8.45 2rpcA17 VAL 59 HA 0.05 0.08 0.71 -0.75 4.13 4.21 2rpcA17 VAL 59 HB -0.07 0.01 -0.06 -0.04 2.12 1.96 2rpcA17 VAL 59 HG13 -0.43 -0.01 -0.16 -0.04 0.97 0.33 2rpcA17 VAL 59 HG23 0.08 0.04 -0.37 -0.04 0.95 0.65 2rpcA17 CYS 60 H -0.08 0.14 -0.00 -0.55 8.50 8.01 2rpcA17 CYS 60 HA -0.06 0.23 0.89 -0.75 4.58 4.89 2rpcA17 CYS 60 HB2 0.36 0.12 -0.03 -0.04 2.97 3.37 2rpcA17 CYS 60 HB3 0.19 -0.02 0.07 -0.04 2.97 3.17 2rpcA17 TYR 61 H -0.83 0.26 0.02 -0.55 8.29 7.19 2rpcA17 TYR 61 HA -0.19 0.10 0.82 -0.75 4.56 4.54 2rpcA17 TYR 61 HB2 -0.41 -0.05 0.01 -0.04 3.06 2.56 2rpcA17 TYR 61 HB3 -0.17 0.15 0.14 -0.04 2.98 3.06 2rpcA17 TYR 61 HD2 0.14 0.06 -0.02 -0.04 7.15 7.29 2rpcA17 TYR 61 HE2 0.16 0.10 -0.03 -0.04 6.85 7.04 2rpcA17 TRP 62 H 0.01 0.15 0.17 -0.55 7.97 7.74 2rpcA17 TRP 62 HA -0.43 0.28 0.85 -0.75 4.62 4.57 2rpcA17 TRP 62 HB2 -0.42 0.03 0.11 -0.04 3.23 2.91 2rpcA17 TRP 62 HB3 -0.25 -0.19 0.13 -0.04 3.23 2.89 2rpcA17 TRP 62 HD1 -0.21 -0.10 -0.11 -0.04 7.22 6.77 2rpcA17 TRP 62 HE1 -0.15 0.05 0.04 -0.04 10.20 10.10 2rpcA17 TRP 62 HE3 -0.46 -0.10 -0.14 -0.04 7.59 6.85 2rpcA17 TRP 62 HZ2 -0.02 0.18 0.16 -0.04 7.44 7.71 2rpcA17 TRP 62 HZ3 0.21 -0.02 -0.09 -0.04 7.13 7.19 2rpcA17 TRP 62 HH2 0.10 0.03 0.03 -0.04 7.19 7.31 2rpcA17 GLU 63 H -0.69 0.41 0.17 -0.55 8.60 7.93 2rpcA17 GLU 63 HA -0.12 0.09 0.26 -0.75 4.29 3.76 2rpcA17 GLU 63 HB2 -0.24 -0.01 -0.01 -0.04 2.09 1.79 2rpcA17 GLU 63 HB3 -0.17 -0.02 0.02 -0.04 1.99 1.78 2rpcA17 GLU 63 HG2 -0.02 0.02 -0.19 -0.04 2.34 2.12 2rpcA17 GLU 63 HG3 -0.05 0.03 0.03 -0.04 2.34 2.31 2rpcA17 GLU 64 H 0.21 -0.18 -0.93 -0.55 8.60 7.16 2rpcA17 GLU 64 HA 0.06 0.18 0.48 -0.75 4.29 4.26 2rpcA17 GLU 64 HB2 0.12 -0.08 -0.18 -0.04 2.09 1.91 2rpcA17 GLU 64 HB3 0.08 -0.00 0.13 -0.04 1.99 2.15 2rpcA17 GLU 64 HG2 0.03 0.14 -0.23 -0.04 2.34 2.24 2rpcA17 GLU 64 HG3 0.04 -0.06 -0.03 -0.04 2.34 2.25 2rpcA17 CYS 65 H 0.17 0.35 0.02 -0.55 8.50 8.50 2rpcA17 CYS 65 HA 0.14 0.10 0.41 -0.75 4.58 4.47 2rpcA17 CYS 65 HB2 0.18 -0.16 0.33 -0.04 2.97 3.28 2rpcA17 CYS 65 HB3 0.09 -0.11 0.20 -0.04 2.97 3.11 2rpcA17 PRO 66 HA 0.04 0.19 0.48 -0.51 4.44 4.64 2rpcA17 PRO 66 HB2 0.04 0.03 0.02 -0.04 2.28 2.33 2rpcA17 PRO 66 HB3 0.04 0.08 0.14 -0.04 2.02 2.24 2rpcA17 PRO 66 HG2 0.11 -0.02 0.10 -0.04 2.03 2.19 2rpcA17 PRO 66 HG3 0.05 0.08 0.09 -0.04 2.03 2.20 2rpcA17 PRO 66 HD2 0.29 -0.00 0.26 -0.04 3.68 4.18 2rpcA17 PRO 66 HD3 0.10 0.23 0.19 -0.04 3.65 4.12 2rpcA17 ARG 67 H 0.06 0.02 -0.11 -0.55 8.46 7.87 2rpcA17 ARG 67 HA -0.02 0.23 0.65 -0.75 4.34 4.45 2rpcA17 ARG 67 HB2 -0.14 -0.14 0.07 -0.04 1.90 1.65 2rpcA17 ARG 67 HB3 -0.10 0.06 0.09 -0.04 1.80 1.81 2rpcA17 ARG 67 HG2 0.01 -0.06 -0.02 -0.04 1.67 1.56 2rpcA17 ARG 67 HG3 -0.23 0.02 0.04 -0.04 1.67 1.46 2rpcA17 ARG 67 HD2 0.05 -0.00 0.01 -0.04 3.22 3.24 2rpcA17 ARG 67 HD3 -0.04 0.04 0.04 -0.04 3.22 3.22 2rpcA17 GLU 68 H 0.02 -0.03 -0.34 -0.55 8.60 7.71 2rpcA17 GLU 68 HA 0.02 0.07 0.24 -0.75 4.29 3.87 2rpcA17 GLU 68 HB2 -0.02 0.19 0.26 -0.04 2.09 2.48 2rpcA17 GLU 68 HB3 0.01 -0.03 0.12 -0.04 1.99 2.05 2rpcA17 GLU 68 HG2 0.02 0.07 -0.18 -0.04 2.34 2.21 2rpcA17 GLU 68 HG3 -0.00 -0.02 -0.92 -0.04 2.34 1.36 2rpcA17 GLY 69 H -0.05 -0.07 -0.06 -0.55 8.43 7.70 2rpcA17 GLY 69 HA2 -0.20 0.04 0.27 -0.51 4.01 3.61 2rpcA17 GLY 69 HA3 -0.28 0.06 0.35 -0.51 4.01 3.63 2rpcA17 LYS 70 H -0.11 -0.02 -0.20 -0.55 8.42 7.53 2rpcA17 LYS 70 HA -0.14 0.15 0.63 -0.75 4.32 4.20 2rpcA17 LYS 70 HB2 -0.23 -0.14 0.13 -0.04 1.87 1.58 2rpcA17 LYS 70 HB3 -0.39 0.06 0.09 -0.04 1.79 1.51 2rpcA17 LYS 70 HG2 -0.10 0.15 -0.13 -0.04 1.46 1.33 2rpcA17 LYS 70 HG3 -0.13 -0.02 0.06 -0.04 1.46 1.32 2rpcA17 LYS 70 HD2 -0.15 0.01 0.01 -0.04 1.69 1.52 2rpcA17 LYS 70 HD3 -0.09 0.01 -0.01 -0.04 1.68 1.55 2rpcA17 LYS 70 HE2 -0.10 -0.01 0.01 -0.04 2.99 2.85 2rpcA17 LYS 70 HE3 -0.20 -0.03 0.02 -0.04 2.99 2.73 2rpcA17 SER 71 H -0.09 0.27 0.10 -0.55 8.46 8.19 2rpcA17 SER 71 HA 0.10 0.15 0.39 -0.75 4.49 4.37 2rpcA17 SER 71 HB2 -0.06 -0.02 -0.05 -0.04 3.95 3.78 2rpcA17 SER 71 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 2rpcA17 PHE 72 H 0.24 0.26 0.29 -0.55 8.34 8.58 2rpcA17 PHE 72 HA -0.06 0.25 0.96 -0.75 4.62 5.01 2rpcA17 PHE 72 HB2 -0.03 -0.02 0.07 -0.04 3.15 3.13 2rpcA17 PHE 72 HB3 -0.08 -0.12 0.05 -0.04 3.06 2.87 2rpcA17 PHE 72 HD2 -0.08 -0.12 -0.10 -0.04 7.28 6.94 2rpcA17 PHE 72 HE2 -0.19 -0.12 -0.03 -0.04 7.38 7.00 2rpcA17 PHE 72 HZ -0.24 -0.09 0.02 -0.04 7.32 6.96 2rpcA17 LYS 73 H 0.06 0.18 0.10 -0.55 8.42 8.21 2rpcA17 LYS 73 HA 0.01 0.24 0.78 -0.75 4.32 4.60 2rpcA17 LYS 73 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 2rpcA17 LYS 73 HB3 0.00 -0.01 0.24 -0.04 1.79 1.97 2rpcA17 LYS 73 HG2 -0.01 0.06 0.05 -0.04 1.46 1.51 2rpcA17 LYS 73 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 2rpcA17 LYS 73 HD2 0.00 0.01 0.05 -0.04 1.69 1.72 2rpcA17 LYS 73 HD3 0.01 -0.03 0.12 -0.04 1.68 1.74 2rpcA17 LYS 73 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 2rpcA17 LYS 73 HE3 0.01 0.04 0.02 -0.04 2.99 3.01 2rpcA17 ALA 74 H 0.07 0.26 -0.55 -0.55 8.40 7.64 2rpcA17 ALA 74 HA -0.02 0.14 0.48 -0.75 4.34 4.18 2rpcA17 ALA 74 HB3 -0.51 -0.02 -0.07 -0.04 1.41 0.77 2rpcA17 LYS 75 H 0.06 0.26 0.16 -0.55 8.42 8.35 2rpcA17 LYS 75 HA -0.01 0.19 0.45 -0.75 4.32 4.20 2rpcA17 LYS 75 HB2 0.10 -0.03 0.17 -0.04 1.87 2.06 2rpcA17 LYS 75 HB3 0.01 0.05 -0.02 -0.04 1.79 1.79 2rpcA17 LYS 75 HG2 0.15 0.02 0.06 -0.04 1.46 1.66 2rpcA17 LYS 75 HG3 0.03 -0.01 0.05 -0.04 1.46 1.49 2rpcA17 LYS 75 HD2 -0.45 -0.06 0.03 -0.04 1.69 1.17 2rpcA17 LYS 75 HD3 -0.66 0.17 -0.14 -0.04 1.68 1.01 2rpcA17 LYS 75 HE2 -0.11 -0.17 -0.34 -0.04 2.99 2.33 2rpcA17 LYS 75 HE3 -0.08 -0.11 -0.06 -0.04 2.99 2.71 2rpcA17 TYR 76 H 0.01 0.12 -0.13 -0.55 8.29 7.73 2rpcA17 TYR 76 HA -0.04 0.14 0.59 -0.75 4.56 4.50 2rpcA17 TYR 76 HB2 -0.02 0.04 0.10 -0.04 3.06 3.14 2rpcA17 TYR 76 HB3 -0.01 0.04 0.05 -0.04 2.98 3.02 2rpcA17 TYR 76 HD2 0.00 -0.02 -0.07 -0.04 7.15 7.02 2rpcA17 TYR 76 HE2 0.02 0.04 -0.01 -0.04 6.85 6.86 2rpcA17 LYS 77 H -0.41 0.15 -0.67 -0.55 8.42 6.94 2rpcA17 LYS 77 HA -0.24 0.14 0.53 -0.75 4.32 3.99 2rpcA17 LYS 77 HB2 -0.20 0.11 0.11 -0.04 1.87 1.85 2rpcA17 LYS 77 HB3 0.05 0.04 -0.05 -0.04 1.79 1.79 2rpcA17 LYS 77 HG2 -0.64 -0.05 -0.09 -0.04 1.46 0.64 2rpcA17 LYS 77 HG3 -0.07 0.01 -0.08 -0.04 1.46 1.29 2rpcA17 LYS 77 HD2 0.02 0.02 0.04 -0.04 1.69 1.73 2rpcA17 LYS 77 HD3 -0.10 0.01 -0.05 -0.04 1.68 1.49 2rpcA17 LYS 77 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 2rpcA17 LYS 77 HE3 0.07 0.02 -0.00 -0.04 2.99 3.03 2rpcA17 LEU 78 H -0.24 0.34 -0.07 -0.55 8.37 7.86 2rpcA17 LEU 78 HA -1.11 0.13 0.52 -0.75 4.35 3.13 2rpcA17 LEU 78 HB2 -0.06 0.03 0.05 -0.04 1.64 1.62 2rpcA17 LEU 78 HB3 -0.06 0.10 0.12 -0.04 1.64 1.75 2rpcA17 LEU 78 HG 0.03 0.04 -0.34 -0.04 1.64 1.33 2rpcA17 LEU 78 HD13 0.05 -0.04 -0.04 -0.04 0.93 0.85 2rpcA17 LEU 78 HD23 0.18 0.03 -0.30 -0.04 0.89 0.76 2rpcA17 VAL 79 H -0.13 0.26 -0.18 -0.55 8.24 7.64 2rpcA17 VAL 79 HA -0.05 0.09 0.36 -0.75 4.13 3.77 2rpcA17 VAL 79 HB -0.02 -0.04 0.10 -0.04 2.12 2.12 2rpcA17 VAL 79 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.77 2rpcA17 VAL 79 HG23 -0.03 -0.00 0.08 -0.04 0.95 0.95 2rpcA17 ASN 80 H -0.08 0.34 -0.24 -0.55 8.53 8.00 2rpcA17 ASN 80 HA -0.07 0.01 0.30 -0.75 4.76 4.25 2rpcA17 ASN 80 HB2 -0.02 -0.02 0.11 -0.04 2.88 2.90 2rpcA17 ASN 80 HB3 -0.02 0.28 0.17 -0.04 2.79 3.18 2rpcA17 ASN 80 HD21 -0.08 0.02 0.16 -0.04 7.03 7.09 2rpcA17 ASN 80 HD22 -0.06 -0.05 0.02 -0.04 7.74 7.61 2rpcA17 HIS 81 H -0.17 0.17 -0.99 -0.55 8.41 6.87 2rpcA17 HIS 81 HA -0.22 0.05 0.50 -0.75 4.63 4.20 2rpcA17 HIS 81 HB2 -0.28 -0.02 0.10 -0.04 3.26 3.02 2rpcA17 HIS 81 HB3 -0.48 0.25 0.16 -0.04 3.20 3.08 2rpcA17 HIS 81 HD2 -0.16 0.09 -0.01 -0.04 6.97 6.85 2rpcA17 HIS 81 HE1 -0.13 -0.10 0.03 -0.04 7.75 7.50 2rpcA17 ILE 82 H -0.29 0.49 0.01 -0.55 8.25 7.92 2rpcA17 ILE 82 HA -1.02 -0.02 0.38 -0.75 4.18 2.76 2rpcA17 ILE 82 HB -0.12 0.07 -0.01 -0.04 1.89 1.79 2rpcA17 ILE 82 HG12 -0.02 -0.08 0.03 -0.04 1.49 1.38 2rpcA17 ILE 82 HG13 -0.06 0.14 0.18 -0.04 1.21 1.43 2rpcA17 ILE 82 HG23 0.04 -0.03 -0.04 -0.04 0.93 0.86 2rpcA17 ILE 82 HD13 0.20 -0.03 -0.13 -0.04 0.88 0.88 2rpcA17 ARG 83 H -0.27 0.34 -0.70 -0.55 8.46 7.28 2rpcA17 ARG 83 HA -0.14 -0.04 0.30 -0.75 4.34 3.71 2rpcA17 ARG 83 HB2 -0.16 0.34 0.14 -0.04 1.90 2.18 2rpcA17 ARG 83 HB3 -0.12 0.02 0.02 -0.04 1.80 1.69 2rpcA17 ARG 83 HG2 -0.09 0.03 0.05 -0.04 1.67 1.62 2rpcA17 ARG 83 HG3 -0.08 -0.09 -0.00 -0.04 1.67 1.45 2rpcA17 ARG 83 HD2 -0.13 0.10 0.01 -0.04 3.22 3.15 2rpcA17 ARG 83 HD3 -0.07 -0.10 -0.19 -0.04 3.22 2.83 2rpcA17 VAL 84 H -0.39 0.48 -0.26 -0.55 8.24 7.52 2rpcA17 VAL 84 HA -0.16 0.05 0.51 -0.75 4.13 3.77 2rpcA17 VAL 84 HB -0.15 -0.04 0.12 -0.04 2.12 2.00 2rpcA17 VAL 84 HG13 -0.16 0.05 0.10 -0.04 0.97 0.91 2rpcA17 VAL 84 HG23 -0.54 -0.02 -0.04 -0.04 0.95 0.31 2rpcA17 HIS 85 H -0.59 0.42 -0.35 -0.55 8.41 7.35 2rpcA17 HIS 85 HA -0.65 0.06 0.48 -0.75 4.63 3.76 2rpcA17 HIS 85 HB2 -0.75 0.20 0.15 -0.04 3.26 2.83 2rpcA17 HIS 85 HB3 -1.94 -0.05 0.16 -0.04 3.20 1.32 2rpcA17 HIS 85 HD2 -0.66 -0.00 -0.01 -0.04 6.97 6.25 2rpcA17 HIS 85 HE1 -0.36 -0.06 0.04 -0.04 7.75 7.32 2rpcA17 THR 86 H -0.14 0.18 -0.67 -0.55 8.28 7.09 2rpcA17 THR 86 HA 0.04 0.18 0.93 -0.75 4.39 4.79 2rpcA17 THR 86 HB -0.01 -0.08 -0.02 -0.04 4.32 4.17 2rpcA17 THR 86 HG23 -0.02 0.01 -0.22 -0.04 1.22 0.95 2rpcA17 GLY 87 H -0.07 0.29 0.23 -0.55 8.43 8.32 2rpcA17 GLY 87 HA2 -0.04 0.04 0.27 -0.51 4.01 3.78 2rpcA17 GLY 87 HA3 -0.02 0.21 0.93 -0.51 4.01 4.62 2rpcA17 GLU 88 H -0.06 0.19 0.19 -0.55 8.60 8.37 2rpcA17 GLU 88 HA -0.03 0.16 0.79 -0.75 4.29 4.45 2rpcA17 GLU 88 HB2 -0.04 -0.07 0.02 -0.04 2.09 1.95 2rpcA17 GLU 88 HB3 -0.06 -0.01 0.02 -0.04 1.99 1.89 2rpcA17 GLU 88 HG2 -0.05 0.16 -0.09 -0.04 2.34 2.33 2rpcA17 GLU 88 HG3 -0.03 -0.02 -0.01 -0.04 2.34 2.24 2rpcA17 LYS 89 H -0.03 0.20 0.10 -0.55 8.42 8.13 2rpcA17 LYS 89 HA -0.03 0.19 0.87 -0.75 4.32 4.59 2rpcA17 LYS 89 HB2 0.02 0.01 -0.25 -0.04 1.87 1.62 2rpcA17 LYS 89 HB3 0.05 0.07 -0.32 -0.04 1.79 1.54 2rpcA17 LYS 89 HG2 -0.02 -0.00 -0.25 -0.04 1.46 1.15 2rpcA17 LYS 89 HG3 -0.01 0.01 -0.25 -0.04 1.46 1.18 2rpcA17 LYS 89 HD2 -0.01 0.06 -0.44 -0.04 1.69 1.25 2rpcA17 LYS 89 HD3 -0.03 0.05 -0.41 -0.04 1.68 1.25 2rpcA17 LYS 89 HE2 -0.06 0.08 -0.34 -0.04 2.99 2.64 2rpcA17 LYS 89 HE3 0.01 -0.17 -0.78 -0.04 2.99 2.01 2rpcA17 PRO 90 HA -0.34 0.11 0.44 -0.51 4.44 4.14 2rpcA17 PRO 90 HB2 -2.11 0.03 -0.00 -0.04 2.28 0.16 2rpcA17 PRO 90 HB3 -0.50 -0.03 0.10 -0.04 2.02 1.55 2rpcA17 PRO 90 HG2 0.01 0.05 0.12 -0.04 2.03 2.16 2rpcA17 PRO 90 HG3 -0.07 -0.04 -0.03 -0.04 2.03 1.85 2rpcA17 PRO 90 HD2 0.04 0.27 0.25 -0.04 3.68 4.20 2rpcA17 PRO 90 HD3 -0.07 0.20 0.23 -0.04 3.65 3.96 2rpcA17 PHE 91 H 0.13 0.21 0.03 -0.55 8.34 8.15 2rpcA17 PHE 91 HA 0.04 0.18 0.56 -0.75 4.62 4.64 2rpcA17 PHE 91 HB2 0.05 0.09 -0.06 -0.04 3.15 3.19 2rpcA17 PHE 91 HB3 0.03 0.07 0.05 -0.04 3.06 3.18 2rpcA17 PHE 91 HD2 0.04 0.06 0.04 -0.04 7.28 7.38 2rpcA17 PHE 91 HE2 0.02 -0.05 -0.03 -0.04 7.38 7.28 2rpcA17 PHE 91 HZ 0.02 -0.08 0.00 -0.04 7.32 7.22 2rpcA17 PRO 92 HA 0.16 0.00 0.42 -0.51 4.44 4.52 2rpcA17 PRO 92 HB2 0.11 0.04 0.12 -0.04 2.28 2.51 2rpcA17 PRO 92 HB3 0.09 0.01 0.05 -0.04 2.02 2.12 2rpcA17 PRO 92 HG2 0.11 0.05 -0.10 -0.04 2.03 2.05 2rpcA17 PRO 92 HG3 0.09 0.03 0.01 -0.04 2.03 2.12 2rpcA17 PRO 92 HD2 0.19 0.11 0.14 -0.04 3.68 4.08 2rpcA17 PRO 92 HD3 0.12 0.16 0.07 -0.04 3.65 3.96 2rpcA17 CYS 93 H 0.16 0.22 0.21 -0.55 8.50 8.54 2rpcA17 CYS 93 HA 0.24 0.18 0.79 -0.75 4.58 5.03 2rpcA17 CYS 93 HB2 0.41 0.09 0.05 -0.04 2.97 3.49 2rpcA17 CYS 93 HB3 0.25 -0.13 0.23 -0.04 2.97 3.27 2rpcA17 PRO 94 HA 0.05 0.09 0.33 -0.51 4.44 4.40 2rpcA17 PRO 94 HB2 0.00 0.01 0.08 -0.04 2.28 2.33 2rpcA17 PRO 94 HB3 0.01 0.02 0.08 -0.04 2.02 2.10 2rpcA17 PRO 94 HG2 0.10 0.04 -0.01 -0.04 2.03 2.12 2rpcA17 PRO 94 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 2rpcA17 PRO 94 HD2 0.21 0.06 0.21 -0.04 3.68 4.12 2rpcA17 PRO 94 HD3 0.07 0.24 0.20 -0.04 3.65 4.11 2rpcA17 PHE 95 H 0.21 -0.03 -0.84 -0.55 8.34 7.13 2rpcA17 PHE 95 HA -0.10 0.23 0.79 -0.75 4.62 4.78 2rpcA17 PHE 95 HB2 -0.44 0.03 -0.02 -0.04 3.15 2.68 2rpcA17 PHE 95 HB3 -0.11 -0.12 -0.06 -0.04 3.06 2.73 2rpcA17 PHE 95 HD2 -0.62 -0.12 -0.21 -0.04 7.28 6.29 2rpcA17 PHE 95 HE2 -0.08 0.08 0.04 -0.04 7.38 7.38 2rpcA17 PHE 95 HZ -0.05 0.02 0.00 -0.04 7.32 7.26 2rpcA17 PRO 96 HA 0.08 0.13 0.48 -0.51 4.44 4.62 2rpcA17 PRO 96 HB2 0.07 0.03 0.04 -0.04 2.28 2.38 2rpcA17 PRO 96 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 2rpcA17 PRO 96 HG2 -0.10 -0.08 0.20 -0.04 2.03 2.01 2rpcA17 PRO 96 HG3 -0.13 0.12 0.17 -0.04 2.03 2.15 2rpcA17 PRO 96 HD2 -1.29 0.11 0.26 -0.04 3.68 2.72 2rpcA17 PRO 96 HD3 -0.30 0.27 0.28 -0.04 3.65 3.85 2rpcA17 GLY 97 H 0.43 0.18 0.01 -0.55 8.43 8.50 2rpcA17 GLY 97 HA2 0.13 0.15 0.53 -0.51 4.01 4.32 2rpcA17 GLY 97 HA3 0.23 0.03 0.37 -0.51 4.01 4.13 2rpcA17 CYS 98 H 0.19 0.33 -0.91 -0.55 8.50 7.57 2rpcA17 CYS 98 HA 0.01 0.22 0.82 -0.75 4.58 4.86 2rpcA17 CYS 98 HB2 -0.22 0.00 -0.25 -0.04 2.97 2.47 2rpcA17 CYS 98 HB3 0.20 0.02 0.04 -0.04 2.97 3.18 2rpcA17 GLY 99 H 0.13 0.33 0.14 -0.55 8.43 8.48 2rpcA17 GLY 99 HA2 0.07 0.06 0.39 -0.51 4.01 4.02 2rpcA17 GLY 99 HA3 0.05 0.06 0.41 -0.51 4.01 4.01 2rpcA17 LYS 100 H 0.11 -0.03 -0.35 -0.55 8.42 7.60 2rpcA17 LYS 100 HA -0.11 0.19 0.71 -0.75 4.32 4.34 2rpcA17 LYS 100 HB2 -0.08 0.10 -0.03 -0.04 1.87 1.81 2rpcA17 LYS 100 HB3 0.10 -0.07 -0.01 -0.04 1.79 1.77 2rpcA17 LYS 100 HG2 -0.62 -0.00 -0.11 -0.04 1.46 0.68 2rpcA17 LYS 100 HG3 -1.11 -0.00 -0.36 -0.04 1.46 -0.05 2rpcA17 LYS 100 HD2 -0.52 -0.06 0.11 -0.04 1.69 1.18 2rpcA17 LYS 100 HD3 -0.29 0.04 0.02 -0.04 1.68 1.42 2rpcA17 LYS 100 HE2 -0.42 -0.01 -0.04 -0.04 2.99 2.49 2rpcA17 LYS 100 HE3 -1.17 -0.01 -0.07 -0.04 2.99 1.70 2rpcA17 ILE 101 H -0.35 0.25 0.16 -0.55 8.25 7.76 2rpcA17 ILE 101 HA 0.12 0.15 0.76 -0.75 4.18 4.46 2rpcA17 ILE 101 HB -0.06 -0.00 -0.08 -0.04 1.89 1.70 2rpcA17 ILE 101 HG12 0.05 0.01 -0.39 -0.04 1.49 1.11 2rpcA17 ILE 101 HG13 -0.03 0.04 -0.37 -0.04 1.21 0.81 2rpcA17 ILE 101 HG23 0.10 0.03 -0.22 -0.04 0.93 0.80 2rpcA17 ILE 101 HD13 0.02 0.01 -0.10 -0.04 0.88 0.76 2rpcA17 PHE 102 H 0.42 0.37 0.10 -0.55 8.34 8.68 2rpcA17 PHE 102 HA -0.01 0.18 0.95 -0.75 4.62 4.98 2rpcA17 PHE 102 HB2 0.05 0.09 0.02 -0.04 3.15 3.28 2rpcA17 PHE 102 HB3 0.00 -0.09 0.03 -0.04 3.06 2.96 2rpcA17 PHE 102 HD2 -0.02 0.00 -0.12 -0.04 7.28 7.10 2rpcA17 PHE 102 HE2 -0.19 0.03 -0.18 -0.04 7.38 7.00 2rpcA17 PHE 102 HZ -1.98 0.03 -0.11 -0.04 7.32 5.21 2rpcA17 ALA 103 H 0.07 0.19 0.13 -0.55 8.40 8.25 2rpcA17 ALA 103 HA 0.03 0.12 0.55 -0.75 4.34 4.29 2rpcA17 ALA 103 HB3 -0.02 0.07 0.08 -0.04 1.41 1.49 2rpcA17 ARG 104 H 0.15 0.02 -0.31 -0.55 8.46 7.77 2rpcA17 ARG 104 HA 0.07 0.24 0.96 -0.75 4.34 4.85 2rpcA17 ARG 104 HB2 0.05 0.11 0.01 -0.04 1.90 2.03 2rpcA17 ARG 104 HB3 0.08 -0.05 0.10 -0.04 1.80 1.89 2rpcA17 ARG 104 HG2 0.04 0.09 0.01 -0.04 1.67 1.77 2rpcA17 ARG 104 HG3 0.05 -0.31 -0.10 -0.04 1.67 1.26 2rpcA17 ARG 104 HD2 0.04 -0.00 0.07 -0.04 3.22 3.29 2rpcA17 ARG 104 HD3 0.05 0.07 0.16 -0.04 3.22 3.45 2rpcA17 SER 105 H 0.11 0.24 0.16 -0.55 8.46 8.43 2rpcA17 SER 105 HA 0.26 0.18 0.41 -0.75 4.49 4.58 2rpcA17 SER 105 HB2 0.13 0.06 0.04 -0.04 3.95 4.14 2rpcA17 SER 105 HB3 0.24 0.10 0.14 -0.04 3.93 4.38 2rpcA17 GLU 106 H 0.05 0.13 -0.04 -0.55 8.60 8.19 2rpcA17 GLU 106 HA -0.01 0.09 0.39 -0.75 4.29 4.00 2rpcA17 GLU 106 HB2 0.01 0.06 0.10 -0.04 2.09 2.22 2rpcA17 GLU 106 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 2rpcA17 GLU 106 HG2 -0.00 0.03 -0.21 -0.04 2.34 2.11 2rpcA17 GLU 106 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.25 2rpcA17 ASN 107 H 0.01 0.03 -0.42 -0.55 8.53 7.61 2rpcA17 ASN 107 HA -0.05 0.07 0.34 -0.75 4.76 4.37 2rpcA17 ASN 107 HB2 0.10 0.08 0.10 -0.04 2.88 3.11 2rpcA17 ASN 107 HB3 0.17 0.05 -0.03 -0.04 2.79 2.93 2rpcA17 ASN 107 HD21 0.18 -0.00 0.03 -0.04 7.03 7.20 2rpcA17 ASN 107 HD22 0.08 0.05 0.01 -0.04 7.74 7.84 2rpcA17 LEU 108 H -0.13 0.39 -0.28 -0.55 8.37 7.80 2rpcA17 LEU 108 HA -1.04 0.05 0.46 -0.75 4.35 3.07 2rpcA17 LEU 108 HB2 -0.02 0.03 0.12 -0.04 1.64 1.73 2rpcA17 LEU 108 HB3 -0.12 0.08 0.19 -0.04 1.64 1.75 2rpcA17 LEU 108 HG -0.14 -0.05 -0.12 -0.04 1.64 1.29 2rpcA17 LEU 108 HD13 0.02 -0.04 0.01 -0.04 0.93 0.88 2rpcA17 LEU 108 HD23 0.00 0.04 0.02 -0.04 0.89 0.91 2rpcA17 LYS 109 H -0.12 0.61 0.05 -0.55 8.42 8.40 2rpcA17 LYS 109 HA -0.10 0.06 0.43 -0.75 4.32 3.96 2rpcA17 LYS 109 HB2 -0.06 0.02 0.16 -0.04 1.87 1.95 2rpcA17 LYS 109 HB3 -0.06 -0.01 0.03 -0.04 1.79 1.72 2rpcA17 LYS 109 HG2 -0.10 0.00 0.03 -0.04 1.46 1.35 2rpcA17 LYS 109 HG3 -0.06 0.20 -0.02 -0.04 1.46 1.54 2rpcA17 LYS 109 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.54 2rpcA17 LYS 109 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 2rpcA17 LYS 109 HE2 -0.06 0.02 -0.00 -0.04 2.99 2.90 2rpcA17 LYS 109 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 2rpcA17 ILE 110 H -0.09 0.74 -0.04 -0.55 8.25 8.30 2rpcA17 ILE 110 HA -0.06 0.03 0.43 -0.75 4.18 3.83 2rpcA17 ILE 110 HB -0.06 0.08 0.08 -0.04 1.89 1.95 2rpcA17 ILE 110 HG12 -0.03 -0.02 0.03 -0.04 1.49 1.43 2rpcA17 ILE 110 HG13 -0.04 -0.00 0.08 -0.04 1.21 1.21 2rpcA17 ILE 110 HG23 -0.03 -0.01 -0.04 -0.04 0.93 0.81 2rpcA17 ILE 110 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.69 2rpcA17 HIS 111 H -0.14 0.32 -0.47 -0.55 8.41 7.57 2rpcA17 HIS 111 HA -0.14 0.06 0.56 -0.75 4.63 4.35 2rpcA17 HIS 111 HB2 -0.21 -0.04 0.10 -0.04 3.26 3.07 2rpcA17 HIS 111 HB3 -0.74 0.15 0.22 -0.04 3.20 2.78 2rpcA17 HIS 111 HD2 0.03 0.04 -0.16 -0.04 6.97 6.83 2rpcA17 HIS 111 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 2rpcA17 LYS 112 H -0.11 0.39 -0.26 -0.55 8.42 7.89 2rpcA17 LYS 112 HA 0.01 0.05 0.56 -0.75 4.32 4.19 2rpcA17 LYS 112 HB2 -0.05 0.09 0.23 -0.04 1.87 2.10 2rpcA17 LYS 112 HB3 0.00 -0.05 0.00 -0.04 1.79 1.71 2rpcA17 LYS 112 HG2 0.09 -0.07 0.04 -0.04 1.46 1.48 2rpcA17 LYS 112 HG3 0.11 -0.01 0.03 -0.04 1.46 1.55 2rpcA17 LYS 112 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.60 2rpcA17 LYS 112 HD3 -0.09 0.00 -0.40 -0.04 1.68 1.15 2rpcA17 LYS 112 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 2rpcA17 LYS 112 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.87 2rpcA17 ARG 113 H -0.08 0.45 -0.15 -0.55 8.46 8.12 2rpcA17 ARG 113 HA -0.03 0.06 0.42 -0.75 4.34 4.04 2rpcA17 ARG 113 HB2 -0.04 -0.03 0.03 -0.04 1.90 1.82 2rpcA17 ARG 113 HB3 -0.04 -0.01 0.10 -0.04 1.80 1.81 2rpcA17 ARG 113 HG2 -0.07 0.04 0.26 -0.04 1.67 1.87 2rpcA17 ARG 113 HG3 -0.07 0.07 0.04 -0.04 1.67 1.68 2rpcA17 ARG 113 HD2 -0.04 -0.00 0.08 -0.04 3.22 3.22 2rpcA17 ARG 113 HD3 -0.03 -0.04 -0.00 -0.04 3.22 3.10 2rpcA17 THR 114 H -0.15 0.24 -0.50 -0.55 8.28 7.31 2rpcA17 THR 114 HA -0.07 0.07 0.50 -0.75 4.39 4.14 2rpcA17 THR 114 HB -0.12 0.05 0.10 -0.04 4.32 4.31 2rpcA17 THR 114 HG23 -0.43 -0.01 0.01 -0.04 1.22 0.75 2rpcA17 HIS 115 H -0.11 0.27 -0.51 -0.55 8.41 7.51 2rpcA17 HIS 115 HA -0.02 0.04 0.43 -0.75 4.63 4.33 2rpcA17 HIS 115 HB2 0.01 0.24 0.16 -0.04 3.26 3.63 2rpcA17 HIS 115 HB3 0.26 -0.03 0.06 -0.04 3.20 3.44 2rpcA17 HIS 115 HD2 -0.07 -0.03 0.00 -0.04 6.97 6.83 2rpcA17 HIS 115 HE1 -0.56 0.01 -0.04 -0.04 7.75 7.11 2rpcA17 THR 116 H 0.03 0.20 -0.78 -0.55 8.28 7.19 2rpcA17 THR 116 HA 0.05 0.08 0.43 -0.75 4.39 4.20 2rpcA17 THR 116 HB 0.00 0.05 -0.02 -0.04 4.32 4.31 2rpcA17 THR 116 HG23 -0.00 -0.02 0.00 -0.04 1.22 1.15 2rpcA17 GLY 117 H 0.02 0.26 -0.31 -0.55 8.43 7.85 2rpcA17 GLY 117 HA2 0.00 -0.03 0.33 -0.51 4.01 3.80 2rpcA17 GLY 117 HA3 0.00 -0.00 0.32 -0.51 4.01 3.82 2rpcA17 GLU 118 H 0.05 0.12 -0.10 -0.55 8.60 8.13 2rpcA17 GLU 118 HA 0.02 0.17 0.88 -0.75 4.29 4.60 2rpcA17 GLU 118 HB2 0.05 -0.00 -0.06 -0.04 2.09 2.04 2rpcA17 GLU 118 HB3 0.03 0.01 0.05 -0.04 1.99 2.03 2rpcA17 GLU 118 HG2 0.01 0.02 -0.09 -0.04 2.34 2.24 2rpcA17 GLU 118 HG3 0.01 -0.11 -0.18 -0.04 2.34 2.02 2rpcA17 LYS 119 H 0.03 0.12 0.12 -0.55 8.42 8.13 2rpcA17 LYS 119 HA 0.07 0.27 0.90 -0.75 4.32 4.81 2rpcA17 LYS 119 HB2 0.04 0.04 0.02 -0.04 1.87 1.93 2rpcA17 LYS 119 HB3 -0.00 0.04 -0.04 -0.04 1.79 1.75 2rpcA17 LYS 119 HG2 0.01 -0.05 0.06 -0.04 1.46 1.44 2rpcA17 LYS 119 HG3 -0.03 -0.02 0.10 -0.04 1.46 1.48 2rpcA17 LYS 119 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.59 2rpcA17 LYS 119 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.60 2rpcA17 LYS 119 HE2 -0.01 -0.06 0.07 -0.04 2.99 2.95 2rpcA17 LYS 119 HE3 -0.04 0.07 0.06 -0.04 2.99 3.05 2rpcA17 PRO 120 HA -0.07 0.07 0.44 -0.51 4.44 4.37 2rpcA17 PRO 120 HB2 -0.44 -0.02 0.00 -0.04 2.28 1.77 2rpcA17 PRO 120 HB3 -0.01 -0.00 0.14 -0.04 2.02 2.11 2rpcA17 PRO 120 HG2 0.22 0.04 0.29 -0.04 2.03 2.53 2rpcA17 PRO 120 HG3 -0.14 0.03 0.21 -0.04 2.03 2.09 2rpcA17 PRO 120 HD2 0.05 0.14 0.26 -0.04 3.68 4.08 2rpcA17 PRO 120 HD3 0.05 0.22 0.23 -0.04 3.65 4.11 2rpcA17 PHE 121 H 0.18 0.46 0.06 -0.55 8.34 8.49 2rpcA17 PHE 121 HA 0.08 0.17 0.89 -0.75 4.62 5.01 2rpcA17 PHE 121 HB2 0.15 0.04 -0.23 -0.04 3.15 3.08 2rpcA17 PHE 121 HB3 0.13 -0.05 -0.20 -0.04 3.06 2.90 2rpcA17 PHE 121 HD2 0.02 0.07 -0.37 -0.04 7.28 6.96 2rpcA17 PHE 121 HE2 -0.00 0.11 0.00 -0.04 7.38 7.45 2rpcA17 PHE 121 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 2rpcA17 LYS 122 H 0.19 0.24 0.06 -0.55 8.42 8.36 2rpcA17 LYS 122 HA 0.15 0.11 0.86 -0.75 4.32 4.69 2rpcA17 LYS 122 HB2 0.06 0.05 -0.13 -0.04 1.87 1.81 2rpcA17 LYS 122 HB3 0.08 0.01 -0.02 -0.04 1.79 1.82 2rpcA17 LYS 122 HG2 0.07 0.07 -0.07 -0.04 1.46 1.49 2rpcA17 LYS 122 HG3 0.01 0.15 0.12 -0.04 1.46 1.71 2rpcA17 LYS 122 HD2 0.02 0.00 0.04 -0.04 1.69 1.72 2rpcA17 LYS 122 HD3 0.02 -0.02 0.00 -0.04 1.68 1.65 2rpcA17 LYS 122 HE2 0.05 -0.05 -0.07 -0.04 2.99 2.88 2rpcA17 LYS 122 HE3 0.05 0.13 -0.05 -0.04 2.99 3.08 2rpcA17 CYS 123 H 0.21 0.13 -0.07 -0.55 8.50 8.23 2rpcA17 CYS 123 HA 0.38 -0.05 0.29 -0.75 4.58 4.44 2rpcA17 CYS 123 HB2 0.33 -0.02 0.01 -0.04 2.97 3.25 2rpcA17 CYS 123 HB3 0.21 0.11 0.01 -0.04 2.97 3.25 2rpcA17 GLU 124 H 0.17 0.06 0.17 -0.55 8.60 8.45 2rpcA17 GLU 124 HA 0.08 0.14 0.42 -0.75 4.29 4.18 2rpcA17 GLU 124 HB2 0.06 -0.04 0.01 -0.04 2.09 2.08 2rpcA17 GLU 124 HB3 0.04 0.00 0.13 -0.04 1.99 2.11 2rpcA17 GLU 124 HG2 0.10 0.14 0.07 -0.04 2.34 2.61 2rpcA17 GLU 124 HG3 0.09 -0.08 0.06 -0.04 2.34 2.37 2rpcA17 PHE 125 H 0.23 -0.12 -0.63 -0.55 8.34 7.27 2rpcA17 PHE 125 HA -0.13 0.03 0.45 -0.75 4.62 4.21 2rpcA17 PHE 125 HB2 -0.38 -0.09 -0.00 -0.04 3.15 2.64 2rpcA17 PHE 125 HB3 -0.11 0.03 -0.11 -0.04 3.06 2.82 2rpcA17 PHE 125 HD2 -0.30 0.11 -0.09 -0.04 7.28 6.96 2rpcA17 PHE 125 HE2 -0.05 0.01 -0.03 -0.04 7.38 7.27 2rpcA17 PHE 125 HZ 0.02 0.06 0.01 -0.04 7.32 7.36 2rpcA17 GLU 126 H -0.57 0.07 0.16 -0.55 8.60 7.71 2rpcA17 GLU 126 HA -0.01 0.12 0.53 -0.75 4.29 4.18 2rpcA17 GLU 126 HB2 -0.14 0.04 0.12 -0.04 2.09 2.07 2rpcA17 GLU 126 HB3 -0.22 -0.00 0.10 -0.04 1.99 1.83 2rpcA17 GLU 126 HG2 -0.02 0.03 -0.14 -0.04 2.34 2.16 2rpcA17 GLU 126 HG3 -0.01 -0.13 0.12 -0.04 2.34 2.28 2rpcA17 GLY 127 H 0.04 0.14 0.16 -0.55 8.43 8.22 2rpcA17 GLY 127 HA2 0.07 0.00 0.31 -0.51 4.01 3.88 2rpcA17 GLY 127 HA3 0.10 0.03 0.35 -0.51 4.01 3.98 2rpcA17 CYS 128 H 0.15 0.18 -0.48 -0.55 8.50 7.80 2rpcA17 CYS 128 HA 0.16 0.15 0.88 -0.75 4.58 5.02 2rpcA17 CYS 128 HB2 0.44 0.10 -0.33 -0.04 2.97 3.13 2rpcA17 CYS 128 HB3 0.29 0.06 -0.14 -0.04 2.97 3.14 2rpcA17 ASP 129 H 0.07 0.20 0.07 -0.55 8.40 8.20 2rpcA17 ASP 129 HA 0.02 0.19 0.99 -0.75 4.63 5.08 2rpcA17 ASP 129 HB2 0.02 -0.00 -0.07 -0.04 2.71 2.61 2rpcA17 ASP 129 HB3 0.00 -0.01 0.17 -0.04 2.70 2.82 2rpcA17 ARG 130 H -0.05 0.27 0.16 -0.55 8.46 8.28 2rpcA17 ARG 130 HA -0.24 0.20 0.70 -0.75 4.34 4.25 2rpcA17 ARG 130 HB2 -0.31 -0.13 -0.04 -0.04 1.90 1.38 2rpcA17 ARG 130 HB3 -0.70 -0.01 0.14 -0.04 1.80 1.19 2rpcA17 ARG 130 HG2 -0.06 -0.17 -0.79 -0.04 1.67 0.61 2rpcA17 ARG 130 HG3 -0.57 -0.00 -0.12 -0.04 1.67 0.94 2rpcA17 ARG 130 HD2 -0.27 -0.03 0.02 -0.04 3.22 2.90 2rpcA17 ARG 130 HD3 -0.18 0.11 0.24 -0.04 3.22 3.35 2rpcA17 ARG 131 H -0.79 0.23 0.15 -0.55 8.46 7.50 2rpcA17 ARG 131 HA -0.27 0.16 0.76 -0.75 4.34 4.24 2rpcA17 ARG 131 HB2 -0.12 0.05 0.02 -0.04 1.90 1.81 2rpcA17 ARG 131 HB3 -0.15 0.09 -0.20 -0.04 1.80 1.50 2rpcA17 ARG 131 HG2 -0.24 -0.08 0.05 -0.04 1.67 1.36 2rpcA17 ARG 131 HG3 -0.18 -0.03 -0.07 -0.04 1.67 1.35 2rpcA17 ARG 131 HD2 -0.09 -0.03 -0.04 -0.04 3.22 3.02 2rpcA17 ARG 131 HD3 -0.07 0.08 -0.07 -0.04 3.22 3.11 2rpcA17 PHE 132 H 0.01 0.83 0.32 -0.55 8.34 8.95 2rpcA17 PHE 132 HA -0.01 0.16 0.91 -0.75 4.62 4.93 2rpcA17 PHE 132 HB2 0.08 -0.02 -0.11 -0.04 3.15 3.05 2rpcA17 PHE 132 HB3 -0.04 -0.09 0.02 -0.04 3.06 2.91 2rpcA17 PHE 132 HD2 0.01 0.00 -0.27 -0.04 7.28 6.97 2rpcA17 PHE 132 HE2 -0.06 -0.01 -0.07 -0.04 7.38 7.19 2rpcA17 PHE 132 HZ -0.68 0.05 -0.02 -0.04 7.32 6.63 2rpcA17 ALA 133 H 0.12 0.14 0.19 -0.55 8.40 8.31 2rpcA17 ALA 133 HA 0.12 0.19 0.80 -0.75 4.34 4.70 2rpcA17 ALA 133 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 2rpcA17 ASN 134 H -0.02 0.06 0.06 -0.55 8.53 8.08 2rpcA17 ASN 134 HA -0.56 0.27 0.81 -0.75 4.76 4.53 2rpcA17 ASN 134 HB2 -0.23 -0.11 0.06 -0.04 2.88 2.56 2rpcA17 ASN 134 HB3 -0.11 0.20 -0.03 -0.04 2.79 2.81 2rpcA17 ASN 134 HD21 -0.04 0.03 -0.18 -0.04 7.03 6.80 2rpcA17 ASN 134 HD22 -0.03 0.09 0.02 -0.04 7.74 7.79 2rpcA17 SER 135 H -1.01 0.26 0.13 -0.55 8.46 7.30 2rpcA17 SER 135 HA -0.63 0.12 0.39 -0.75 4.49 3.61 2rpcA17 SER 135 HB2 -0.28 -0.01 0.16 -0.04 3.95 3.79 2rpcA17 SER 135 HB3 -0.17 0.05 -0.01 -0.04 3.93 3.76 2rpcA17 SER 136 H -0.25 0.13 -0.06 -0.55 8.46 7.74 2rpcA17 SER 136 HA -0.12 0.10 0.32 -0.75 4.49 4.03 2rpcA17 SER 136 HB2 -0.08 0.09 -0.07 -0.04 3.95 3.85 2rpcA17 SER 136 HB3 -0.09 0.06 0.08 -0.04 3.93 3.95 2rpcA17 ASP 137 H -0.19 0.04 -0.45 -0.55 8.40 7.25 2rpcA17 ASP 137 HA -0.09 0.12 0.42 -0.75 4.63 4.32 2rpcA17 ASP 137 HB2 -0.06 -0.04 0.12 -0.04 2.71 2.69 2rpcA17 ASP 137 HB3 0.08 0.06 0.00 -0.04 2.70 2.80 2rpcA17 ARG 138 H -0.38 0.31 -0.22 -0.55 8.46 7.62 2rpcA17 ARG 138 HA -2.09 0.05 0.38 -0.75 4.34 1.93 2rpcA17 ARG 138 HB2 -0.32 -0.02 -0.08 -0.04 1.90 1.44 2rpcA17 ARG 138 HB3 -0.32 0.08 0.22 -0.04 1.80 1.75 2rpcA17 ARG 138 HG2 -0.12 0.02 -0.19 -0.04 1.67 1.34 2rpcA17 ARG 138 HG3 -0.23 -0.08 -0.25 -0.04 1.67 1.08 2rpcA17 ARG 138 HD2 0.12 -0.07 -0.13 -0.04 3.22 3.09 2rpcA17 ARG 138 HD3 0.22 -0.04 -0.35 -0.04 3.22 3.01 2rpcA17 LYS 139 H -0.24 0.70 0.02 -0.55 8.42 8.35 2rpcA17 LYS 139 HA -0.09 0.03 0.37 -0.75 4.32 3.88 2rpcA17 LYS 139 HB2 -0.07 -0.03 0.06 -0.04 1.87 1.79 2rpcA17 LYS 139 HB3 -0.10 0.08 0.05 -0.04 1.79 1.78 2rpcA17 LYS 139 HG2 -0.04 0.03 -0.20 -0.04 1.46 1.21 2rpcA17 LYS 139 HG3 -0.03 -0.02 0.06 -0.04 1.46 1.43 2rpcA17 LYS 139 HD2 -0.05 -0.01 -0.04 -0.04 1.69 1.55 2rpcA17 LYS 139 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 2rpcA17 LYS 139 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2rpcA17 LYS 139 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2rpcA17 LYS 140 H -0.18 0.23 -0.81 -0.55 8.42 7.10 2rpcA17 LYS 140 HA -0.00 0.05 0.53 -0.75 4.32 4.15 2rpcA17 LYS 140 HB2 -0.08 0.14 0.17 -0.04 1.87 2.06 2rpcA17 LYS 140 HB3 0.03 -0.03 0.05 -0.04 1.79 1.80 2rpcA17 LYS 140 HG2 0.03 -0.04 0.04 -0.04 1.46 1.46 2rpcA17 LYS 140 HG3 -0.03 -0.00 0.01 -0.04 1.46 1.40 2rpcA17 LYS 140 HD2 -0.05 0.04 -0.28 -0.04 1.69 1.35 2rpcA17 LYS 140 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 2rpcA17 LYS 140 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.86 2rpcA17 LYS 140 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 2rpcA17 HIS 141 H -0.18 0.51 -0.30 -0.55 8.41 7.90 2rpcA17 HIS 141 HA -0.32 0.13 0.61 -0.75 4.63 4.30 2rpcA17 HIS 141 HB2 0.08 0.01 0.11 -0.04 3.26 3.42 2rpcA17 HIS 141 HB3 -0.29 0.18 0.17 -0.04 3.20 3.21 2rpcA17 HIS 141 HD2 0.29 -0.06 -0.11 -0.04 6.97 7.04 2rpcA17 HIS 141 HE1 -0.12 0.04 0.00 -0.04 7.75 7.63 2rpcA17 MET 142 H -0.14 0.29 -0.56 -0.55 8.47 7.51 2rpcA17 MET 142 HA -0.01 0.13 0.67 -0.75 4.52 4.55 2rpcA17 MET 142 HB2 -0.00 0.13 0.03 -0.04 2.15 2.27 2rpcA17 MET 142 HB3 0.06 -0.03 0.08 -0.04 2.03 2.10 2rpcA17 MET 142 HG2 -0.02 0.04 0.02 -0.04 2.63 2.63 2rpcA17 MET 142 HG3 -0.00 -0.01 0.08 -0.04 2.56 2.58 2rpcA17 MET 142 HE3 0.27 -0.04 -0.19 -0.04 2.10 2.10 2rpcA17 HIS 143 H -0.19 0.27 -0.24 -0.55 8.41 7.70 2rpcA17 HIS 143 HA -0.04 0.03 0.36 -0.75 4.63 4.23 2rpcA17 HIS 143 HB2 -0.04 -0.02 0.09 -0.04 3.26 3.26 2rpcA17 HIS 143 HB3 -0.04 0.02 0.14 -0.04 3.20 3.27 2rpcA17 HIS 143 HD2 -0.03 -0.03 0.14 -0.04 6.97 7.00 2rpcA17 HIS 143 HE1 -0.06 0.03 -0.07 -0.04 7.75 7.61 2rpcA17 VAL 144 H -0.49 0.07 -0.80 -0.55 8.24 6.47 2rpcA17 VAL 144 HA 0.05 0.23 0.80 -0.75 4.13 4.45 2rpcA17 VAL 144 HB -0.00 0.05 0.07 -0.04 2.12 2.20 2rpcA17 VAL 144 HG13 -0.76 0.03 -0.02 -0.04 0.97 0.18 2rpcA17 VAL 144 HG23 -0.29 -0.01 -0.09 -0.04 0.95 0.52 2rpcA17 HIS 145 H -0.24 0.14 -0.21 -0.55 8.41 7.56 2rpcA17 HIS 145 HA -0.38 0.10 0.50 -0.75 4.63 4.09 2rpcA17 HIS 145 HB2 -0.24 0.01 0.25 -0.04 3.26 3.25 2rpcA17 HIS 145 HB3 -0.19 -0.03 -0.01 -0.04 3.20 2.93 2rpcA17 HIS 145 HD2 -0.36 -0.02 -0.05 -0.04 6.97 6.50 2rpcA17 HIS 145 HE1 -0.57 0.04 -0.07 -0.04 7.75 7.10 2rpcA17 THR 146 H 0.03 0.33 -0.10 -0.55 8.28 7.98 2rpcA17 THR 146 HA 0.09 0.01 0.39 -0.75 4.39 4.12 2rpcA17 THR 146 HB 0.03 -0.02 0.05 -0.04 4.32 4.34 2rpcA17 THR 146 HG23 0.04 -0.02 -0.03 -0.04 1.22 1.17 2rpcA17 SER 147 H 0.02 0.19 -0.13 -0.55 8.46 8.00 2rpcA17 SER 147 HA 0.01 0.20 0.72 -0.75 4.49 4.66 2rpcA17 SER 147 HB2 0.01 -0.01 -0.07 -0.04 3.95 3.84 2rpcA17 SER 147 HB3 0.01 -0.07 0.10 -0.04 3.93 3.92 2rpcA17 ASP 148 H -0.00 0.09 0.10 -0.55 8.40 8.04 2rpcA17 ASP 148 HA -0.02 0.15 0.60 -0.75 4.63 4.61 2rpcA17 ASP 148 HB2 -0.01 0.01 0.03 -0.04 2.71 2.70 2rpcA17 ASP 148 HB3 -0.01 0.01 0.11 -0.04 2.70 2.77 2rpcA17 LYS 149 H -0.01 0.29 0.21 -0.55 8.42 8.36 2rpcA17 LYS 149 HA -0.02 0.08 0.83 -0.75 4.32 4.45 2rpcA17 LYS 149 HB2 0.02 0.12 0.01 -0.04 1.87 1.98 2rpcA17 LYS 149 HB3 -0.09 -0.02 -0.08 -0.04 1.79 1.56 2rpcA17 LYS 149 HG2 -0.04 -0.00 0.04 -0.04 1.46 1.42 2rpcA17 LYS 149 HG3 -0.01 -0.02 -0.40 -0.04 1.46 0.98 2rpcA17 LYS 149 HD2 -0.03 0.11 -0.03 -0.04 1.69 1.70 2rpcA17 LYS 149 HD3 -0.11 -0.03 -0.04 -0.04 1.68 1.45 2rpcA17 LYS 149 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2rpcA17 LYS 149 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.85 2rpcA17 SER 150 H -0.03 0.16 0.14 -0.55 8.46 8.19 2rpcA17 SER 150 HA -0.01 0.21 0.95 -0.75 4.49 4.89 2rpcA17 SER 150 HB2 -0.01 -0.01 -0.03 -0.04 3.95 3.86 2rpcA17 SER 150 HB3 -0.02 -0.02 0.05 -0.04 3.93 3.90 2rpcA17 GLY 151 H -0.01 0.23 0.16 -0.55 8.43 8.26 2rpcA17 GLY 151 HA2 -0.03 0.08 0.53 -0.51 4.01 4.08 2rpcA17 GLY 151 HA3 -0.04 0.06 0.33 -0.51 4.01 3.86 2rpcA17 PRO 152 HA -0.01 0.06 0.47 -0.51 4.44 4.45 2rpcA17 PRO 152 HB2 -0.00 0.03 -0.04 -0.04 2.28 2.22 2rpcA17 PRO 152 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2rpcA17 PRO 152 HG2 -0.01 0.03 0.04 -0.04 2.03 2.05 2rpcA17 PRO 152 HG3 -0.02 0.03 0.06 -0.04 2.03 2.07 2rpcA17 PRO 152 HD2 -0.03 0.11 0.20 -0.04 3.68 3.93 2rpcA17 PRO 152 HD3 -0.02 0.12 0.18 -0.04 3.65 3.89 2rpcA17 SER 153 H -0.00 0.19 0.19 -0.55 8.46 8.29 2rpcA17 SER 153 HA 0.01 0.11 0.81 -0.75 4.49 4.66 2rpcA17 SER 153 HB2 0.01 0.06 -0.16 -0.04 3.95 3.81 2rpcA17 SER 153 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 2rpcA17 SER 154 H 0.01 0.12 0.12 -0.55 8.46 8.16 2rpcA17 SER 154 HA 0.00 0.10 0.59 -0.75 4.49 4.43 2rpcA17 SER 154 HB2 0.00 -0.01 0.07 -0.04 3.95 3.97 2rpcA17 SER 154 HB3 0.00 0.06 0.05 -0.04 3.93 4.00 2rpcA17 GLY 155 H -0.00 0.06 0.07 -0.55 8.43 8.01 2rpcA17 GLY 155 HA2 -0.00 0.29 0.73 -0.51 4.01 4.52 2rpcA17 GLY 155 HA3 -0.00 0.05 0.18 -0.51 4.01 3.72