============================================================================= 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 -5.607 20.263 -17.003 -99.200 -91.000 TRP6 18 1.020 -4.171 20.824 -18.789 -99.200 -91.000 PHE 35 1.000 -11.231 15.808 -27.488 -99.200 -91.000 HIS 39 0.900 -4.816 18.165 -36.500 -99.200 -91.000 HIS 44 0.900 -10.465 19.307 -23.713 -99.200 -91.000 HIS 49 0.900 -7.744 20.559 -19.825 -99.200 -91.000 HIS 58 0.900 2.824 30.775 -21.728 -99.200 -91.000 TYR 61 0.840 -1.567 23.788 -13.845 -99.200 -91.000 TRP 62 1.040 -1.351 14.310 -18.665 -99.200 -91.000 TRP6 62 1.020 -2.408 15.399 -20.471 -99.200 -91.000 PHE 72 1.000 7.361 24.075 -21.601 -99.200 -91.000 TYR 76 0.840 8.043 29.120 -29.160 -99.200 -91.000 HIS 81 0.900 4.306 19.133 -21.601 -99.200 -91.000 HIS 85 0.900 1.124 15.638 -21.039 -99.200 -91.000 PHE 91 1.000 -4.727 -2.379 -28.753 -99.200 -91.000 PHE 95 1.000 8.367 -11.918 -31.413 -99.200 -91.000 PHE 102 1.000 2.068 -2.480 -34.694 -99.200 -91.000 HIS 111 0.900 3.863 -6.240 -36.126 -99.200 -91.000 HIS 115 0.900 5.799 -10.208 -34.307 -99.200 -91.000 PHE 121 1.000 15.704 -18.032 -26.550 -99.200 -91.000 PHE 125 1.000 22.815 -32.604 -28.400 -99.200 -91.000 PHE 132 1.000 13.467 -25.750 -27.515 -99.200 -91.000 HIS 141 0.900 15.325 -30.759 -26.294 -99.200 -91.000 HIS 143 0.900 17.935 -30.215 -16.719 -99.200 -91.000 HIS 145 0.900 19.896 -32.751 -26.858 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rpcA14 GLY 1 HA2 0.00 -0.06 0.20 -0.51 4.01 3.64 2rpcA14 GLY 1 HA3 0.00 -0.04 0.12 -0.51 4.01 3.58 2rpcA14 SER 2 H 0.00 0.18 0.10 -0.55 8.46 8.19 2rpcA14 SER 2 HA 0.00 0.13 0.72 -0.75 4.49 4.59 2rpcA14 SER 2 HB2 0.00 0.08 -0.24 -0.04 3.95 3.76 2rpcA14 SER 2 HB3 0.00 -0.04 -0.01 -0.04 3.93 3.84 2rpcA14 SER 3 H 0.00 0.26 0.13 -0.55 8.46 8.31 2rpcA14 SER 3 HA 0.00 0.14 0.86 -0.75 4.49 4.75 2rpcA14 SER 3 HB2 0.00 0.06 -0.09 -0.04 3.95 3.89 2rpcA14 SER 3 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 2rpcA14 GLY 4 H 0.00 0.18 0.00 -0.55 8.43 8.07 2rpcA14 GLY 4 HA2 0.00 0.12 0.55 -0.51 4.01 4.18 2rpcA14 GLY 4 HA3 0.00 0.05 0.35 -0.51 4.01 3.90 2rpcA14 SER 5 H 0.00 0.21 0.01 -0.55 8.46 8.13 2rpcA14 SER 5 HA 0.00 0.17 0.86 -0.75 4.49 4.77 2rpcA14 SER 5 HB2 0.00 0.05 0.02 -0.04 3.95 3.98 2rpcA14 SER 5 HB3 0.00 0.06 -0.06 -0.04 3.93 3.89 2rpcA14 SER 6 H 0.01 0.27 0.15 -0.55 8.46 8.33 2rpcA14 SER 6 HA 0.01 0.15 0.62 -0.75 4.49 4.52 2rpcA14 SER 6 HB2 0.01 -0.01 0.12 -0.04 3.95 4.03 2rpcA14 SER 6 HB3 0.01 0.09 -0.04 -0.04 3.93 3.94 2rpcA14 GLY 7 H 0.01 0.22 0.17 -0.55 8.43 8.29 2rpcA14 GLY 7 HA2 0.01 0.16 0.88 -0.51 4.01 4.54 2rpcA14 GLY 7 HA3 0.01 0.05 0.27 -0.51 4.01 3.84 2rpcA14 GLN 8 H 0.01 0.14 0.17 -0.55 8.47 8.24 2rpcA14 GLN 8 HA 0.01 0.14 0.76 -0.75 4.36 4.53 2rpcA14 GLN 8 HB2 0.01 -0.02 0.15 -0.04 2.15 2.25 2rpcA14 GLN 8 HB3 0.02 0.08 0.03 -0.04 2.02 2.11 2rpcA14 GLN 8 HG2 0.01 -0.00 0.01 -0.04 2.40 2.38 2rpcA14 GLN 8 HG3 0.01 0.01 0.01 -0.04 2.39 2.38 2rpcA14 GLN 8 HE21 0.01 -0.03 -0.28 -0.04 6.97 6.63 2rpcA14 GLN 8 HE22 0.01 0.03 -0.13 -0.04 7.69 7.56 2rpcA14 PRO 9 HA 0.02 0.09 0.37 -0.51 4.44 4.41 2rpcA14 PRO 9 HB2 0.02 -0.03 0.14 -0.04 2.28 2.38 2rpcA14 PRO 9 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 2rpcA14 PRO 9 HG2 0.02 0.03 -0.08 -0.04 2.03 1.97 2rpcA14 PRO 9 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 2rpcA14 PRO 9 HD2 0.02 0.06 0.19 -0.04 3.68 3.90 2rpcA14 PRO 9 HD3 0.02 0.20 0.23 -0.04 3.65 4.05 2rpcA14 ILE 10 H 0.03 0.10 0.14 -0.55 8.25 7.96 2rpcA14 ILE 10 HA 0.03 0.17 0.75 -0.75 4.18 4.38 2rpcA14 ILE 10 HB 0.04 -0.05 0.15 -0.04 1.89 1.99 2rpcA14 ILE 10 HG12 0.03 0.09 -0.02 -0.04 1.49 1.55 2rpcA14 ILE 10 HG13 0.03 -0.05 0.13 -0.04 1.21 1.28 2rpcA14 ILE 10 HG23 0.04 0.01 -0.02 -0.04 0.93 0.92 2rpcA14 ILE 10 HD13 0.03 -0.01 0.04 -0.04 0.88 0.90 2rpcA14 LYS 11 H 0.03 0.22 0.18 -0.55 8.42 8.30 2rpcA14 LYS 11 HA 0.04 0.13 0.90 -0.75 4.32 4.62 2rpcA14 LYS 11 HB2 0.03 -0.01 0.15 -0.04 1.87 1.99 2rpcA14 LYS 11 HB3 0.04 0.07 0.04 -0.04 1.79 1.89 2rpcA14 LYS 11 HG2 0.04 0.07 0.02 -0.04 1.46 1.55 2rpcA14 LYS 11 HG3 0.03 -0.02 -0.21 -0.04 1.46 1.21 2rpcA14 LYS 11 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.66 2rpcA14 LYS 11 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 2rpcA14 LYS 11 HE2 0.02 0.05 -0.07 -0.04 2.99 2.95 2rpcA14 LYS 11 HE3 0.02 0.01 0.00 -0.04 2.99 2.99 2rpcA14 GLN 12 H 0.04 0.17 0.22 -0.55 8.47 8.35 2rpcA14 GLN 12 HA 0.04 0.09 0.74 -0.75 4.36 4.48 2rpcA14 GLN 12 HB2 0.03 -0.04 0.08 -0.04 2.15 2.18 2rpcA14 GLN 12 HB3 0.03 -0.04 0.06 -0.04 2.02 2.04 2rpcA14 GLN 12 HG2 0.03 0.09 -0.24 -0.04 2.40 2.24 2rpcA14 GLN 12 HG3 0.02 -0.06 0.12 -0.04 2.39 2.43 2rpcA14 GLN 12 HE21 -0.10 0.02 0.20 -0.04 6.97 7.04 2rpcA14 GLN 12 HE22 -0.07 -0.06 0.09 -0.04 7.69 7.62 2rpcA14 GLU 13 H 0.04 0.12 0.20 -0.55 8.60 8.41 2rpcA14 GLU 13 HA 0.06 0.43 0.97 -0.75 4.29 4.99 2rpcA14 GLU 13 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 2rpcA14 GLU 13 HB3 0.03 -0.05 0.18 -0.04 1.99 2.11 2rpcA14 GLU 13 HG2 0.03 -0.04 -0.15 -0.04 2.34 2.14 2rpcA14 GLU 13 HG3 0.02 0.16 -0.15 -0.04 2.34 2.33 2rpcA14 LEU 14 H 0.11 0.14 0.26 -0.55 8.37 8.33 2rpcA14 LEU 14 HA 0.09 0.24 0.84 -0.75 4.35 4.77 2rpcA14 LEU 14 HB2 0.27 -0.08 -0.07 -0.04 1.64 1.71 2rpcA14 LEU 14 HB3 0.15 0.06 0.07 -0.04 1.64 1.88 2rpcA14 LEU 14 HG 0.12 0.05 -0.27 -0.04 1.64 1.50 2rpcA14 LEU 14 HD13 0.11 -0.08 -0.25 -0.04 0.93 0.67 2rpcA14 LEU 14 HD23 0.06 0.02 -0.20 -0.04 0.89 0.73 2rpcA14 SER 15 H 0.14 0.24 0.18 -0.55 8.46 8.48 2rpcA14 SER 15 HA 0.08 0.32 0.99 -0.75 4.49 5.12 2rpcA14 SER 15 HB2 0.10 0.02 0.07 -0.04 3.95 4.10 2rpcA14 SER 15 HB3 0.09 -0.03 -0.03 -0.04 3.93 3.91 2rpcA14 CYS 16 H 0.09 0.29 0.09 -0.55 8.50 8.42 2rpcA14 CYS 16 HA 0.29 0.20 0.91 -0.75 4.58 5.22 2rpcA14 CYS 16 HB2 0.43 0.03 -0.11 -0.04 2.97 3.28 2rpcA14 CYS 16 HB3 0.22 -0.02 0.03 -0.04 2.97 3.16 2rpcA14 LYS 17 H -0.17 0.22 0.01 -0.55 8.42 7.93 2rpcA14 LYS 17 HA -0.16 0.25 0.75 -0.75 4.32 4.41 2rpcA14 LYS 17 HB2 -0.43 -0.09 0.22 -0.04 1.87 1.53 2rpcA14 LYS 17 HB3 -0.19 0.03 0.06 -0.04 1.79 1.64 2rpcA14 LYS 17 HG2 0.05 0.02 -0.00 -0.04 1.46 1.48 2rpcA14 LYS 17 HG3 0.01 0.04 -0.00 -0.04 1.46 1.47 2rpcA14 LYS 17 HD2 -0.03 0.07 -0.27 -0.04 1.69 1.42 2rpcA14 LYS 17 HD3 0.03 0.01 -0.10 -0.04 1.68 1.58 2rpcA14 LYS 17 HE2 -0.04 -0.04 -0.04 -0.04 2.99 2.83 2rpcA14 LYS 17 HE3 -0.01 0.05 -0.07 -0.04 2.99 2.91 2rpcA14 TRP 18 H -0.03 0.21 0.36 -0.55 7.97 7.97 2rpcA14 TRP 18 HA -0.64 0.16 1.00 -0.75 4.62 4.38 2rpcA14 TRP 18 HB2 -0.44 0.03 -0.03 -0.04 3.23 2.74 2rpcA14 TRP 18 HB3 -0.14 -0.02 0.19 -0.04 3.23 3.22 2rpcA14 TRP 18 HD1 -0.14 -0.10 -0.26 -0.04 7.22 6.67 2rpcA14 TRP 18 HE1 0.07 -0.01 -0.05 -0.04 10.20 10.17 2rpcA14 TRP 18 HE3 -0.32 -0.03 -0.11 -0.04 7.59 7.08 2rpcA14 TRP 18 HZ2 0.24 0.19 0.07 -0.04 7.44 7.90 2rpcA14 TRP 18 HZ3 0.39 0.03 -0.03 -0.04 7.13 7.48 2rpcA14 TRP 18 HH2 0.18 0.04 -0.02 -0.04 7.19 7.35 2rpcA14 ILE 19 H -0.57 0.43 0.15 -0.55 8.25 7.71 2rpcA14 ILE 19 HA -0.02 0.29 0.92 -0.75 4.18 4.62 2rpcA14 ILE 19 HB -0.16 -0.02 -0.17 -0.04 1.89 1.50 2rpcA14 ILE 19 HG12 -0.08 0.12 -0.42 -0.04 1.49 1.08 2rpcA14 ILE 19 HG13 -0.19 -0.16 -0.31 -0.04 1.21 0.52 2rpcA14 ILE 19 HG23 -0.05 0.01 -0.32 -0.04 0.93 0.53 2rpcA14 ILE 19 HD13 -0.06 0.03 -0.13 -0.04 0.88 0.68 2rpcA14 ASP 20 H 0.09 0.24 0.00 -0.55 8.40 8.19 2rpcA14 ASP 20 HA -0.24 0.05 0.52 -0.75 4.63 4.21 2rpcA14 ASP 20 HB2 0.18 0.05 0.05 -0.04 2.71 2.95 2rpcA14 ASP 20 HB3 -0.01 -0.01 0.03 -0.04 2.70 2.66 2rpcA14 GLU 21 H -0.19 0.23 0.20 -0.55 8.60 8.29 2rpcA14 GLU 21 HA -0.04 0.05 0.28 -0.75 4.29 3.82 2rpcA14 GLU 21 HB2 -0.01 0.04 0.03 -0.04 2.09 2.10 2rpcA14 GLU 21 HB3 0.02 0.05 0.11 -0.04 1.99 2.13 2rpcA14 GLU 21 HG2 -0.16 -0.04 0.07 -0.04 2.34 2.18 2rpcA14 GLU 21 HG3 -0.16 -0.05 -0.05 -0.04 2.34 2.04 2rpcA14 ALA 22 H -0.20 -0.05 -0.70 -0.55 8.40 6.90 2rpcA14 ALA 22 HA -0.04 0.18 0.80 -0.75 4.34 4.53 2rpcA14 ALA 22 HB3 -0.07 -0.02 0.10 -0.04 1.41 1.38 2rpcA14 GLN 23 H -0.04 0.30 -0.35 -0.55 8.47 7.84 2rpcA14 GLN 23 HA -0.01 -0.02 0.37 -0.75 4.36 3.94 2rpcA14 GLN 23 HB2 -0.00 -0.30 0.23 -0.04 2.15 2.04 2rpcA14 GLN 23 HB3 -0.00 -0.01 0.19 -0.04 2.02 2.16 2rpcA14 GLN 23 HG2 -0.02 0.03 -0.01 -0.04 2.40 2.36 2rpcA14 GLN 23 HG3 -0.01 -0.00 0.02 -0.04 2.39 2.36 2rpcA14 GLN 23 HE21 -0.04 -0.20 -0.21 -0.04 6.97 6.49 2rpcA14 GLN 23 HE22 -0.03 0.32 0.03 -0.04 7.69 7.97 2rpcA14 LEU 24 H 0.00 0.03 0.21 -0.55 8.37 8.06 2rpcA14 LEU 24 HA -0.01 0.26 0.88 -0.75 4.35 4.74 2rpcA14 LEU 24 HB2 -0.00 0.03 -0.02 -0.04 1.64 1.60 2rpcA14 LEU 24 HB3 0.00 -0.03 0.04 -0.04 1.64 1.61 2rpcA14 LEU 24 HG -0.00 -0.02 0.05 -0.04 1.64 1.62 2rpcA14 LEU 24 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.93 2rpcA14 LEU 24 HD23 -0.00 0.02 0.11 -0.04 0.89 0.98 2rpcA14 SER 25 H -0.00 -0.03 0.11 -0.55 8.46 7.98 2rpcA14 SER 25 HA -0.00 0.23 0.88 -0.75 4.49 4.85 2rpcA14 SER 25 HB2 -0.00 0.12 0.01 -0.04 3.95 4.04 2rpcA14 SER 25 HB3 0.00 0.05 0.04 -0.04 3.93 3.97 2rpcA14 ARG 26 H -0.00 0.22 0.11 -0.55 8.46 8.23 2rpcA14 ARG 26 HA -0.00 -0.07 0.47 -0.75 4.34 3.99 2rpcA14 ARG 26 HB2 -0.00 -0.03 -0.08 -0.04 1.90 1.76 2rpcA14 ARG 26 HB3 -0.00 0.01 -0.07 -0.04 1.80 1.69 2rpcA14 ARG 26 HG2 -0.00 0.26 -0.31 -0.04 1.67 1.57 2rpcA14 ARG 26 HG3 -0.00 -0.02 -0.14 -0.04 1.67 1.47 2rpcA14 ARG 26 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.16 2rpcA14 ARG 26 HD3 -0.01 -0.07 0.05 -0.04 3.22 3.15 2rpcA14 PRO 27 HA -0.00 0.08 0.32 -0.51 4.44 4.32 2rpcA14 PRO 27 HB2 -0.00 0.08 0.06 -0.04 2.28 2.38 2rpcA14 PRO 27 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 2rpcA14 PRO 27 HG2 -0.00 0.08 -0.05 -0.04 2.03 2.01 2rpcA14 PRO 27 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 2rpcA14 PRO 27 HD2 -0.00 0.10 0.27 -0.04 3.68 4.01 2rpcA14 PRO 27 HD3 -0.00 0.07 0.20 -0.04 3.65 3.88 2rpcA14 LYS 28 H -0.01 0.09 0.09 -0.55 8.42 8.04 2rpcA14 LYS 28 HA -0.01 0.06 0.36 -0.75 4.32 3.98 2rpcA14 LYS 28 HB2 -0.02 -0.01 -0.02 -0.04 1.87 1.79 2rpcA14 LYS 28 HB3 -0.02 0.03 -0.02 -0.04 1.79 1.75 2rpcA14 LYS 28 HG2 -0.01 -0.03 0.11 -0.04 1.46 1.49 2rpcA14 LYS 28 HG3 -0.01 -0.01 0.08 -0.04 1.46 1.47 2rpcA14 LYS 28 HD2 -0.02 0.09 0.01 -0.04 1.69 1.73 2rpcA14 LYS 28 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.64 2rpcA14 LYS 28 HE2 -0.03 -0.01 -0.18 -0.04 2.99 2.72 2rpcA14 LYS 28 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.88 2rpcA14 LYS 29 H -0.00 0.09 0.19 -0.55 8.42 8.15 2rpcA14 LYS 29 HA -0.00 0.17 0.91 -0.75 4.32 4.64 2rpcA14 LYS 29 HB2 0.01 -0.07 0.07 -0.04 1.87 1.84 2rpcA14 LYS 29 HB3 0.00 0.05 0.06 -0.04 1.79 1.86 2rpcA14 LYS 29 HG2 -0.00 0.05 -0.18 -0.04 1.46 1.28 2rpcA14 LYS 29 HG3 0.00 0.12 -0.14 -0.04 1.46 1.40 2rpcA14 LYS 29 HD2 0.00 0.01 -0.07 -0.04 1.69 1.59 2rpcA14 LYS 29 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.56 2rpcA14 LYS 29 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 2rpcA14 LYS 29 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2rpcA14 SER 30 H -0.01 0.12 0.12 -0.55 8.46 8.15 2rpcA14 SER 30 HA -0.01 0.40 0.74 -0.75 4.49 4.87 2rpcA14 SER 30 HB2 -0.03 0.05 -0.07 -0.04 3.95 3.86 2rpcA14 SER 30 HB3 -0.10 -0.15 -0.05 -0.04 3.93 3.59 2rpcA14 CYS 31 H 0.06 -0.01 0.39 -0.55 8.50 8.39 2rpcA14 CYS 31 HA 0.08 0.08 0.62 -0.75 4.58 4.60 2rpcA14 CYS 31 HB2 0.28 0.06 0.15 -0.04 2.97 3.42 2rpcA14 CYS 31 HB3 0.31 -0.23 0.36 -0.04 2.97 3.37 2rpcA14 ASP 32 H 0.02 0.17 0.18 -0.55 8.40 8.23 2rpcA14 ASP 32 HA -0.02 0.15 0.89 -0.75 4.63 4.90 2rpcA14 ASP 32 HB2 -0.03 0.00 0.09 -0.04 2.71 2.73 2rpcA14 ASP 32 HB3 -0.01 0.02 0.04 -0.04 2.70 2.71 2rpcA14 ARG 33 H -0.05 0.26 0.14 -0.55 8.46 8.26 2rpcA14 ARG 33 HA -0.24 0.20 0.90 -0.75 4.34 4.44 2rpcA14 ARG 33 HB2 -0.21 -0.01 -0.17 -0.04 1.90 1.46 2rpcA14 ARG 33 HB3 -0.34 -0.03 -0.08 -0.04 1.80 1.31 2rpcA14 ARG 33 HG2 -0.85 -0.02 -0.01 -0.04 1.67 0.75 2rpcA14 ARG 33 HG3 -0.66 -0.09 0.18 -0.04 1.67 1.06 2rpcA14 ARG 33 HD2 -0.13 -0.00 -0.03 -0.04 3.22 3.02 2rpcA14 ARG 33 HD3 -0.18 -0.01 0.05 -0.04 3.22 3.04 2rpcA14 THR 34 H -0.66 0.24 0.21 -0.55 8.28 7.52 2rpcA14 THR 34 HA -0.22 0.37 0.77 -0.75 4.39 4.56 2rpcA14 THR 34 HB -0.12 -0.01 0.10 -0.04 4.32 4.25 2rpcA14 THR 34 HG23 -0.09 0.03 -0.24 -0.04 1.22 0.89 2rpcA14 PHE 35 H 0.01 0.24 0.29 -0.55 8.34 8.32 2rpcA14 PHE 35 HA -0.01 0.16 0.67 -0.75 4.62 4.69 2rpcA14 PHE 35 HB2 0.02 0.07 -0.06 -0.04 3.15 3.14 2rpcA14 PHE 35 HB3 0.02 -0.21 0.10 -0.04 3.06 2.93 2rpcA14 PHE 35 HD2 -0.00 -0.06 -0.16 -0.04 7.28 7.02 2rpcA14 PHE 35 HE2 -0.11 -0.02 -0.09 -0.04 7.38 7.13 2rpcA14 PHE 35 HZ -0.61 -0.04 -0.02 -0.04 7.32 6.62 2rpcA14 SER 36 H 0.20 0.07 0.19 -0.55 8.46 8.37 2rpcA14 SER 36 HA 0.08 0.40 0.86 -0.75 4.49 5.07 2rpcA14 SER 36 HB2 0.07 -0.05 0.05 -0.04 3.95 3.99 2rpcA14 SER 36 HB3 0.05 0.00 0.09 -0.04 3.93 4.04 2rpcA14 THR 37 H 0.14 -0.02 0.12 -0.55 8.28 7.97 2rpcA14 THR 37 HA 0.06 0.30 0.82 -0.75 4.39 4.81 2rpcA14 THR 37 HB 0.07 -0.08 0.16 -0.04 4.32 4.43 2rpcA14 THR 37 HG23 0.06 0.07 -0.14 -0.04 1.22 1.16 2rpcA14 MET 38 H 0.02 0.20 0.15 -0.55 8.47 8.30 2rpcA14 MET 38 HA -0.02 0.20 0.48 -0.75 4.52 4.42 2rpcA14 MET 38 HB2 -0.05 0.13 0.10 -0.04 2.15 2.29 2rpcA14 MET 38 HB3 -0.10 -0.06 0.19 -0.04 2.03 2.03 2rpcA14 MET 38 HG2 -0.14 0.10 -0.02 -0.04 2.63 2.53 2rpcA14 MET 38 HG3 -0.28 -0.04 -0.22 -0.04 2.56 1.97 2rpcA14 MET 38 HE3 -0.01 0.03 0.01 -0.04 2.10 2.09 2rpcA14 HIS 39 H -0.01 0.15 0.05 -0.55 8.41 8.06 2rpcA14 HIS 39 HA -0.05 0.09 0.36 -0.75 4.63 4.29 2rpcA14 HIS 39 HB2 -0.02 -0.04 0.10 -0.04 3.26 3.25 2rpcA14 HIS 39 HB3 -0.03 0.07 -0.05 -0.04 3.20 3.15 2rpcA14 HIS 39 HD2 -0.02 0.00 0.01 -0.04 6.97 6.92 2rpcA14 HIS 39 HE1 -0.01 0.05 0.02 -0.04 7.75 7.76 2rpcA14 GLU 40 H 0.02 0.03 -0.42 -0.55 8.60 7.69 2rpcA14 GLU 40 HA -0.10 0.07 0.28 -0.75 4.29 3.79 2rpcA14 GLU 40 HB2 0.01 0.01 0.03 -0.04 2.09 2.10 2rpcA14 GLU 40 HB3 0.07 0.09 0.01 -0.04 1.99 2.12 2rpcA14 GLU 40 HG2 0.04 -0.04 0.01 -0.04 2.34 2.31 2rpcA14 GLU 40 HG3 0.10 -0.05 0.05 -0.04 2.34 2.39 2rpcA14 LEU 41 H -0.30 0.34 -0.58 -0.55 8.37 7.29 2rpcA14 LEU 41 HA -1.57 0.07 0.47 -0.75 4.35 2.56 2rpcA14 LEU 41 HB2 -0.04 -0.03 -0.01 -0.04 1.64 1.52 2rpcA14 LEU 41 HB3 -0.09 0.22 0.19 -0.04 1.64 1.91 2rpcA14 LEU 41 HG 0.11 -0.01 -0.35 -0.04 1.64 1.34 2rpcA14 LEU 41 HD13 0.34 -0.03 -0.13 -0.04 0.93 1.07 2rpcA14 LEU 41 HD23 0.18 0.01 -0.08 -0.04 0.89 0.96 2rpcA14 VAL 42 H -0.12 0.47 0.04 -0.55 8.24 8.07 2rpcA14 VAL 42 HA 0.04 0.05 0.31 -0.75 4.13 3.78 2rpcA14 VAL 42 HB -0.02 0.00 0.14 -0.04 2.12 2.21 2rpcA14 VAL 42 HG13 0.01 0.00 -0.15 -0.04 0.97 0.80 2rpcA14 VAL 42 HG23 -0.09 -0.01 -0.09 -0.04 0.95 0.73 2rpcA14 THR 43 H -0.04 0.63 -0.05 -0.55 8.28 8.26 2rpcA14 THR 43 HA 0.01 0.01 0.30 -0.75 4.39 3.96 2rpcA14 THR 43 HB -0.04 0.11 -0.03 -0.04 4.32 4.32 2rpcA14 THR 43 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.16 2rpcA14 HIS 44 H -0.05 0.27 -0.83 -0.55 8.41 7.25 2rpcA14 HIS 44 HA -0.04 -0.01 0.63 -0.75 4.63 4.45 2rpcA14 HIS 44 HB2 0.12 0.02 0.09 -0.04 3.26 3.45 2rpcA14 HIS 44 HB3 -0.14 0.19 0.21 -0.04 3.20 3.41 2rpcA14 HIS 44 HD2 0.20 -0.02 -0.16 -0.04 6.97 6.94 2rpcA14 HIS 44 HE1 -0.22 0.03 -0.04 -0.04 7.75 7.47 2rpcA14 VAL 45 H 0.22 0.73 0.14 -0.55 8.24 8.79 2rpcA14 VAL 45 HA 0.24 0.03 0.23 -0.75 4.13 3.88 2rpcA14 VAL 45 HB 0.32 0.03 -0.01 -0.04 2.12 2.41 2rpcA14 VAL 45 HG13 0.88 -0.01 -0.04 -0.04 0.97 1.76 2rpcA14 VAL 45 HG23 0.57 0.06 -0.04 -0.04 0.95 1.50 2rpcA14 THR 46 H 0.05 0.45 -0.73 -0.55 8.28 7.50 2rpcA14 THR 46 HA 0.11 0.07 0.69 -0.75 4.39 4.51 2rpcA14 THR 46 HB 0.03 -0.04 -0.02 -0.04 4.32 4.25 2rpcA14 THR 46 HG23 0.05 0.01 -0.13 -0.04 1.22 1.11 2rpcA14 MET 47 H -0.03 0.38 -0.02 -0.55 8.47 8.26 2rpcA14 MET 47 HA -0.02 0.26 0.58 -0.75 4.52 4.58 2rpcA14 MET 47 HB2 -0.03 0.13 0.22 -0.04 2.15 2.43 2rpcA14 MET 47 HB3 -0.02 -0.09 -0.00 -0.04 2.03 1.87 2rpcA14 MET 47 HG2 0.01 0.02 -0.10 -0.04 2.63 2.51 2rpcA14 MET 47 HG3 0.00 0.04 0.15 -0.04 2.56 2.71 2rpcA14 MET 47 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.04 2rpcA14 GLU 48 H -0.17 0.23 0.37 -0.55 8.60 8.49 2rpcA14 GLU 48 HA -0.23 0.04 0.44 -0.75 4.29 3.79 2rpcA14 GLU 48 HB2 -1.01 -0.10 0.10 -0.04 2.09 1.04 2rpcA14 GLU 48 HB3 -0.52 -0.02 0.14 -0.04 1.99 1.55 2rpcA14 GLU 48 HG2 -0.03 0.01 0.09 -0.04 2.34 2.36 2rpcA14 GLU 48 HG3 0.25 -0.04 0.05 -0.04 2.34 2.56 2rpcA14 HIS 49 H -0.25 -0.06 -1.36 -0.55 8.41 6.19 2rpcA14 HIS 49 HA -0.69 0.13 0.70 -0.75 4.63 4.01 2rpcA14 HIS 49 HB2 -0.58 -0.06 -0.07 -0.04 3.26 2.51 2rpcA14 HIS 49 HB3 -1.68 0.01 0.01 -0.04 3.20 1.50 2rpcA14 HIS 49 HD2 0.04 -0.08 -0.12 -0.04 6.97 6.77 2rpcA14 HIS 49 HE1 -0.36 -0.03 0.02 -0.04 7.75 7.34 2rpcA14 VAL 50 H -0.04 0.37 -0.08 -0.55 8.24 7.94 2rpcA14 VAL 50 HA 0.18 -0.00 0.45 -0.75 4.13 4.00 2rpcA14 VAL 50 HB 0.13 0.09 0.28 -0.04 2.12 2.58 2rpcA14 VAL 50 HG13 0.16 -0.04 0.00 -0.04 0.97 1.05 2rpcA14 VAL 50 HG23 0.42 0.03 -0.00 -0.04 0.95 1.36 2rpcA14 GLY 51 H -0.05 -0.20 -0.80 -0.55 8.43 6.84 2rpcA14 GLY 51 HA2 -0.02 0.17 0.40 -0.51 4.01 4.05 2rpcA14 GLY 51 HA3 0.02 -0.04 0.44 -0.51 4.01 3.93 2rpcA14 GLY 52 H 0.02 0.02 0.18 -0.55 8.43 8.11 2rpcA14 GLY 52 HA2 0.03 0.24 0.82 -0.51 4.01 4.60 2rpcA14 GLY 52 HA3 0.03 -0.03 0.38 -0.51 4.01 3.88 2rpcA14 PRO 53 HA 0.08 0.13 0.39 -0.51 4.44 4.53 2rpcA14 PRO 53 HB2 0.04 0.05 0.05 -0.04 2.28 2.39 2rpcA14 PRO 53 HB3 0.05 -0.01 0.11 -0.04 2.02 2.13 2rpcA14 PRO 53 HG2 0.03 0.05 -0.01 -0.04 2.03 2.06 2rpcA14 PRO 53 HG3 0.03 0.04 0.06 -0.04 2.03 2.11 2rpcA14 PRO 53 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 2rpcA14 PRO 53 HD3 0.03 0.15 0.16 -0.04 3.65 3.95 2rpcA14 GLU 54 H 0.04 -0.04 -0.67 -0.55 8.60 7.38 2rpcA14 GLU 54 HA 0.02 0.15 0.55 -0.75 4.29 4.26 2rpcA14 GLU 54 HB2 0.02 -0.00 0.01 -0.04 2.09 2.07 2rpcA14 GLU 54 HB3 0.02 -0.05 0.00 -0.04 1.99 1.92 2rpcA14 GLU 54 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.26 2rpcA14 GLU 54 HG3 0.01 0.01 -0.20 -0.04 2.34 2.12 2rpcA14 GLN 55 H 0.04 0.23 -0.23 -0.55 8.47 7.97 2rpcA14 GLN 55 HA 0.02 -0.04 0.43 -0.75 4.36 4.02 2rpcA14 GLN 55 HB2 0.07 0.24 0.12 -0.04 2.15 2.54 2rpcA14 GLN 55 HB3 0.05 0.07 -0.15 -0.04 2.02 1.96 2rpcA14 GLN 55 HG2 0.03 -0.17 0.01 -0.04 2.40 2.23 2rpcA14 GLN 55 HG3 0.05 0.09 0.04 -0.04 2.39 2.52 2rpcA14 GLN 55 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 2rpcA14 GLN 55 HE22 0.03 0.00 -0.04 -0.04 7.69 7.64 2rpcA14 ASN 56 H -0.01 0.12 0.19 -0.55 8.53 8.28 2rpcA14 ASN 56 HA -0.06 0.07 0.29 -0.75 4.76 4.30 2rpcA14 ASN 56 HB2 -0.02 0.05 0.15 -0.04 2.88 3.02 2rpcA14 ASN 56 HB3 -0.03 -0.13 0.19 -0.04 2.79 2.78 2rpcA14 ASN 56 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 2rpcA14 ASN 56 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.66 2rpcA14 ASN 57 H -0.05 0.06 -0.03 -0.55 8.53 7.97 2rpcA14 ASN 57 HA -0.22 0.09 0.59 -0.75 4.76 4.46 2rpcA14 ASN 57 HB2 -0.02 -0.03 0.08 -0.04 2.88 2.87 2rpcA14 ASN 57 HB3 0.03 0.00 0.08 -0.04 2.79 2.86 2rpcA14 ASN 57 HD21 0.08 -0.01 -0.11 -0.04 7.03 6.95 2rpcA14 ASN 57 HD22 0.04 -0.00 -0.08 -0.04 7.74 7.66 2rpcA14 HIS 58 H -0.52 0.19 0.13 -0.55 8.41 7.67 2rpcA14 HIS 58 HA 0.10 0.22 0.80 -0.75 4.63 5.00 2rpcA14 HIS 58 HB2 0.09 -0.10 0.03 -0.04 3.26 3.23 2rpcA14 HIS 58 HB3 0.07 0.16 0.00 -0.04 3.20 3.39 2rpcA14 HIS 58 HD2 0.07 -0.16 0.19 -0.04 6.97 7.02 2rpcA14 HIS 58 HE1 0.03 -0.08 -0.12 -0.04 7.75 7.54 2rpcA14 VAL 59 H 0.19 0.37 0.12 -0.55 8.24 8.37 2rpcA14 VAL 59 HA 0.01 0.09 0.71 -0.75 4.13 4.18 2rpcA14 VAL 59 HB -0.30 0.02 -0.12 -0.04 2.12 1.69 2rpcA14 VAL 59 HG13 -0.37 0.02 -0.33 -0.04 0.97 0.25 2rpcA14 VAL 59 HG23 0.04 0.07 -0.47 -0.04 0.95 0.55 2rpcA14 CYS 60 H -0.11 0.17 0.01 -0.55 8.50 8.01 2rpcA14 CYS 60 HA 0.24 0.23 0.88 -0.75 4.58 5.18 2rpcA14 CYS 60 HB2 0.54 0.11 -0.03 -0.04 2.97 3.55 2rpcA14 CYS 60 HB3 0.22 -0.02 0.08 -0.04 2.97 3.21 2rpcA14 TYR 61 H -0.49 0.27 0.01 -0.55 8.29 7.54 2rpcA14 TYR 61 HA -0.22 0.09 0.83 -0.75 4.56 4.50 2rpcA14 TYR 61 HB2 -0.42 -0.02 0.01 -0.04 3.06 2.60 2rpcA14 TYR 61 HB3 -0.18 0.09 0.12 -0.04 2.98 2.96 2rpcA14 TYR 61 HD2 0.18 0.03 0.00 -0.04 7.15 7.33 2rpcA14 TYR 61 HE2 0.16 0.11 -0.03 -0.04 6.85 7.04 2rpcA14 TRP 62 H -0.04 0.16 0.18 -0.55 7.97 7.72 2rpcA14 TRP 62 HA -0.54 0.22 0.85 -0.75 4.62 4.40 2rpcA14 TRP 62 HB2 -0.37 0.05 0.10 -0.04 3.23 2.97 2rpcA14 TRP 62 HB3 -0.23 -0.17 0.13 -0.04 3.23 2.91 2rpcA14 TRP 62 HD1 -0.20 -0.12 -0.09 -0.04 7.22 6.77 2rpcA14 TRP 62 HE1 -0.13 0.04 0.05 -0.04 10.20 10.13 2rpcA14 TRP 62 HE3 -0.43 -0.08 -0.13 -0.04 7.59 6.92 2rpcA14 TRP 62 HZ2 0.03 0.13 0.12 -0.04 7.44 7.68 2rpcA14 TRP 62 HZ3 0.45 0.00 -0.06 -0.04 7.13 7.48 2rpcA14 TRP 62 HH2 0.23 0.02 -0.02 -0.04 7.19 7.38 2rpcA14 GLU 63 H -0.68 0.48 0.21 -0.55 8.60 8.07 2rpcA14 GLU 63 HA -0.12 0.07 0.26 -0.75 4.29 3.75 2rpcA14 GLU 63 HB2 -0.12 0.01 -0.01 -0.04 2.09 1.93 2rpcA14 GLU 63 HB3 -0.29 0.03 0.07 -0.04 1.99 1.76 2rpcA14 GLU 63 HG2 0.06 0.02 -0.44 -0.04 2.34 1.93 2rpcA14 GLU 63 HG3 -0.01 0.03 -0.13 -0.04 2.34 2.19 2rpcA14 GLU 64 H 0.24 -0.17 -0.91 -0.55 8.60 7.21 2rpcA14 GLU 64 HA 0.06 0.18 0.48 -0.75 4.29 4.26 2rpcA14 GLU 64 HB2 0.15 -0.08 -0.17 -0.04 2.09 1.95 2rpcA14 GLU 64 HB3 0.09 0.01 0.13 -0.04 1.99 2.17 2rpcA14 GLU 64 HG2 0.04 0.13 -0.23 -0.04 2.34 2.25 2rpcA14 GLU 64 HG3 0.05 -0.05 -0.04 -0.04 2.34 2.27 2rpcA14 CYS 65 H 0.17 0.36 0.02 -0.55 8.50 8.50 2rpcA14 CYS 65 HA 0.19 0.13 0.42 -0.75 4.58 4.57 2rpcA14 CYS 65 HB2 0.19 -0.17 0.34 -0.04 2.97 3.29 2rpcA14 CYS 65 HB3 0.07 -0.19 0.24 -0.04 2.97 3.04 2rpcA14 PRO 66 HA 0.02 0.17 0.43 -0.51 4.44 4.56 2rpcA14 PRO 66 HB2 0.01 0.04 0.08 -0.04 2.28 2.37 2rpcA14 PRO 66 HB3 0.01 0.07 0.14 -0.04 2.02 2.21 2rpcA14 PRO 66 HG2 0.07 0.01 0.02 -0.04 2.03 2.09 2rpcA14 PRO 66 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 2rpcA14 PRO 66 HD2 0.24 -0.01 0.24 -0.04 3.68 4.11 2rpcA14 PRO 66 HD3 0.09 0.21 0.19 -0.04 3.65 4.10 2rpcA14 ARG 67 H 0.02 -0.12 -0.58 -0.55 8.46 7.22 2rpcA14 ARG 67 HA -0.08 0.27 0.81 -0.75 4.34 4.58 2rpcA14 ARG 67 HB2 -0.17 -0.17 0.08 -0.04 1.90 1.60 2rpcA14 ARG 67 HB3 -0.24 0.08 0.09 -0.04 1.80 1.69 2rpcA14 ARG 67 HG2 -0.09 0.09 -0.13 -0.04 1.67 1.50 2rpcA14 ARG 67 HG3 -0.12 -0.06 -0.00 -0.04 1.67 1.45 2rpcA14 ARG 67 HD2 -0.50 0.10 0.05 -0.04 3.22 2.83 2rpcA14 ARG 67 HD3 -0.14 0.02 0.01 -0.04 3.22 3.07 2rpcA14 GLU 68 H -0.01 0.03 -0.10 -0.55 8.60 7.97 2rpcA14 GLU 68 HA -0.00 0.08 0.27 -0.75 4.29 3.88 2rpcA14 GLU 68 HB2 -0.04 0.17 0.30 -0.04 2.09 2.48 2rpcA14 GLU 68 HB3 -0.01 -0.04 0.13 -0.04 1.99 2.03 2rpcA14 GLU 68 HG2 -0.01 0.05 -0.29 -0.04 2.34 2.05 2rpcA14 GLU 68 HG3 -0.03 0.10 -0.89 -0.04 2.34 1.48 2rpcA14 GLY 69 H -0.09 -0.08 -0.08 -0.55 8.43 7.64 2rpcA14 GLY 69 HA2 -0.23 0.03 0.20 -0.51 4.01 3.49 2rpcA14 GLY 69 HA3 -0.05 0.11 0.46 -0.51 4.01 4.02 2rpcA14 LYS 70 H -0.22 -0.00 -0.14 -0.55 8.42 7.50 2rpcA14 LYS 70 HA -0.14 0.17 0.87 -0.75 4.32 4.47 2rpcA14 LYS 70 HB2 -0.25 -0.09 0.09 -0.04 1.87 1.57 2rpcA14 LYS 70 HB3 -0.26 0.08 0.03 -0.04 1.79 1.61 2rpcA14 LYS 70 HG2 -0.10 0.06 -0.29 -0.04 1.46 1.09 2rpcA14 LYS 70 HG3 -0.12 0.07 -0.01 -0.04 1.46 1.36 2rpcA14 LYS 70 HD2 -0.07 -0.02 -0.02 -0.04 1.69 1.54 2rpcA14 LYS 70 HD3 -0.12 -0.02 -0.01 -0.04 1.68 1.49 2rpcA14 LYS 70 HE2 -0.10 -0.00 0.06 -0.04 2.99 2.91 2rpcA14 LYS 70 HE3 -0.07 0.10 0.03 -0.04 2.99 3.01 2rpcA14 SER 71 H -0.11 0.16 0.05 -0.55 8.46 8.01 2rpcA14 SER 71 HA -0.04 0.05 0.36 -0.75 4.49 4.11 2rpcA14 SER 71 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.94 2rpcA14 SER 71 HB3 -0.02 0.02 -0.00 -0.04 3.93 3.89 2rpcA14 PHE 72 H 0.21 0.22 0.25 -0.55 8.34 8.47 2rpcA14 PHE 72 HA -0.08 0.26 0.87 -0.75 4.62 4.91 2rpcA14 PHE 72 HB2 -0.18 0.12 0.17 -0.04 3.15 3.22 2rpcA14 PHE 72 HB3 -0.21 -0.31 0.18 -0.04 3.06 2.68 2rpcA14 PHE 72 HD2 -0.15 -0.07 0.03 -0.04 7.28 7.05 2rpcA14 PHE 72 HE2 -0.27 -0.05 0.04 -0.04 7.38 7.05 2rpcA14 PHE 72 HZ -0.17 -0.04 0.05 -0.04 7.32 7.12 2rpcA14 LYS 73 H 0.18 0.12 0.16 -0.55 8.42 8.32 2rpcA14 LYS 73 HA 0.08 0.24 0.74 -0.75 4.32 4.62 2rpcA14 LYS 73 HB2 0.04 0.05 0.06 -0.04 1.87 1.98 2rpcA14 LYS 73 HB3 0.02 -0.05 0.09 -0.04 1.79 1.81 2rpcA14 LYS 73 HG2 0.04 -0.05 0.01 -0.04 1.46 1.41 2rpcA14 LYS 73 HG3 0.05 0.04 0.20 -0.04 1.46 1.70 2rpcA14 LYS 73 HD2 0.04 0.00 0.04 -0.04 1.69 1.72 2rpcA14 LYS 73 HD3 0.03 0.03 0.03 -0.04 1.68 1.72 2rpcA14 LYS 73 HE2 0.03 -0.03 0.00 -0.04 2.99 2.96 2rpcA14 LYS 73 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 2rpcA14 ALA 74 H -0.09 0.11 -0.07 -0.55 8.40 7.80 2rpcA14 ALA 74 HA 0.03 0.23 0.41 -0.75 4.34 4.26 2rpcA14 ALA 74 HB3 -0.18 -0.02 0.02 -0.04 1.41 1.19 2rpcA14 LYS 75 H -0.06 0.19 0.17 -0.55 8.42 8.17 2rpcA14 LYS 75 HA -0.45 0.25 0.66 -0.75 4.32 4.03 2rpcA14 LYS 75 HB2 0.07 -0.03 0.21 -0.04 1.87 2.09 2rpcA14 LYS 75 HB3 0.02 0.03 -0.00 -0.04 1.79 1.80 2rpcA14 LYS 75 HG2 0.27 0.06 -0.00 -0.04 1.46 1.74 2rpcA14 LYS 75 HG3 0.13 0.02 0.01 -0.04 1.46 1.58 2rpcA14 LYS 75 HD2 0.06 -0.09 -0.06 -0.04 1.69 1.56 2rpcA14 LYS 75 HD3 0.17 -0.02 -0.00 -0.04 1.68 1.79 2rpcA14 LYS 75 HE2 0.23 0.11 -0.04 -0.04 2.99 3.25 2rpcA14 LYS 75 HE3 0.12 -0.16 -0.41 -0.04 2.99 2.50 2rpcA14 TYR 76 H 0.19 0.18 0.12 -0.55 8.29 8.23 2rpcA14 TYR 76 HA -0.10 0.08 0.35 -0.75 4.56 4.14 2rpcA14 TYR 76 HB2 -0.07 0.07 0.05 -0.04 3.06 3.06 2rpcA14 TYR 76 HB3 -0.06 0.05 0.12 -0.04 2.98 3.06 2rpcA14 TYR 76 HD2 -0.06 -0.01 -0.05 -0.04 7.15 6.98 2rpcA14 TYR 76 HE2 -0.03 0.06 -0.03 -0.04 6.85 6.80 2rpcA14 LYS 77 H -0.94 -0.02 -0.77 -0.55 8.42 6.13 2rpcA14 LYS 77 HA -0.57 0.12 0.37 -0.75 4.32 3.49 2rpcA14 LYS 77 HB2 -0.56 0.03 -0.05 -0.04 1.87 1.25 2rpcA14 LYS 77 HB3 -0.51 0.07 0.03 -0.04 1.79 1.34 2rpcA14 LYS 77 HG2 -1.50 -0.10 -0.11 -0.04 1.46 -0.30 2rpcA14 LYS 77 HG3 -0.37 0.02 -0.07 -0.04 1.46 0.99 2rpcA14 LYS 77 HD2 -0.57 -0.02 -0.13 -0.04 1.69 0.94 2rpcA14 LYS 77 HD3 -0.21 0.05 -0.06 -0.04 1.68 1.42 2rpcA14 LYS 77 HE2 -0.23 0.01 0.04 -0.04 2.99 2.77 2rpcA14 LYS 77 HE3 -0.04 0.04 -0.01 -0.04 2.99 2.93 2rpcA14 LEU 78 H -0.54 0.42 -0.25 -0.55 8.37 7.46 2rpcA14 LEU 78 HA -1.01 0.12 0.66 -0.75 4.35 3.36 2rpcA14 LEU 78 HB2 -0.00 0.03 0.10 -0.04 1.64 1.73 2rpcA14 LEU 78 HB3 -0.21 0.14 0.23 -0.04 1.64 1.76 2rpcA14 LEU 78 HG 0.09 -0.00 -0.38 -0.04 1.64 1.31 2rpcA14 LEU 78 HD13 0.28 -0.05 -0.04 -0.04 0.93 1.08 2rpcA14 LEU 78 HD23 0.18 0.06 -0.26 -0.04 0.89 0.82 2rpcA14 VAL 79 H -0.17 0.56 0.05 -0.55 8.24 8.13 2rpcA14 VAL 79 HA 0.01 0.05 0.30 -0.75 4.13 3.74 2rpcA14 VAL 79 HB -0.04 -0.00 0.05 -0.04 2.12 2.09 2rpcA14 VAL 79 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.79 2rpcA14 VAL 79 HG23 0.01 0.03 -0.08 -0.04 0.95 0.86 2rpcA14 ASN 80 H -0.16 0.40 -0.39 -0.55 8.53 7.83 2rpcA14 ASN 80 HA -0.08 0.03 0.35 -0.75 4.76 4.30 2rpcA14 ASN 80 HB2 -0.07 -0.03 0.05 -0.04 2.88 2.78 2rpcA14 ASN 80 HB3 -0.09 0.18 0.11 -0.04 2.79 2.94 2rpcA14 ASN 80 HD21 -0.25 -0.01 0.12 -0.04 7.03 6.85 2rpcA14 ASN 80 HD22 -0.30 0.01 0.10 -0.04 7.74 7.51 2rpcA14 HIS 81 H -0.17 0.27 -0.43 -0.55 8.41 7.54 2rpcA14 HIS 81 HA -0.16 0.06 0.43 -0.75 4.63 4.21 2rpcA14 HIS 81 HB2 0.02 0.01 0.14 -0.04 3.26 3.40 2rpcA14 HIS 81 HB3 -0.20 0.21 0.27 -0.04 3.20 3.44 2rpcA14 HIS 81 HD2 0.03 0.04 -0.05 -0.04 6.97 6.94 2rpcA14 HIS 81 HE1 -0.20 -0.08 0.01 -0.04 7.75 7.44 2rpcA14 ILE 82 H -0.08 0.51 -0.13 -0.55 8.25 8.00 2rpcA14 ILE 82 HA -0.62 -0.02 0.35 -0.75 4.18 3.13 2rpcA14 ILE 82 HB 0.01 0.13 -0.04 -0.04 1.89 1.94 2rpcA14 ILE 82 HG12 0.29 -0.08 -0.01 -0.04 1.49 1.65 2rpcA14 ILE 82 HG13 0.10 0.18 0.01 -0.04 1.21 1.46 2rpcA14 ILE 82 HG23 0.25 -0.03 -0.03 -0.04 0.93 1.08 2rpcA14 ILE 82 HD13 0.30 -0.01 -0.14 -0.04 0.88 0.99 2rpcA14 ARG 83 H -0.21 0.34 -0.95 -0.55 8.46 7.08 2rpcA14 ARG 83 HA -0.12 -0.01 0.35 -0.75 4.34 3.80 2rpcA14 ARG 83 HB2 -0.13 0.18 0.06 -0.04 1.90 1.97 2rpcA14 ARG 83 HB3 -0.10 -0.09 0.09 -0.04 1.80 1.66 2rpcA14 ARG 83 HG2 -0.10 0.13 0.13 -0.04 1.67 1.78 2rpcA14 ARG 83 HG3 -0.08 -0.08 0.08 -0.04 1.67 1.55 2rpcA14 ARG 83 HD2 -0.08 -0.05 -0.01 -0.04 3.22 3.03 2rpcA14 ARG 83 HD3 -0.07 -0.04 -0.11 -0.04 3.22 2.96 2rpcA14 VAL 84 H -0.44 0.69 -0.33 -0.55 8.24 7.61 2rpcA14 VAL 84 HA -0.19 0.12 0.69 -0.75 4.13 3.99 2rpcA14 VAL 84 HB -0.22 -0.02 0.11 -0.04 2.12 1.95 2rpcA14 VAL 84 HG13 -0.19 -0.02 0.06 -0.04 0.97 0.78 2rpcA14 VAL 84 HG23 -0.69 -0.05 -0.02 -0.04 0.95 0.16 2rpcA14 HIS 85 H -0.57 0.32 -0.18 -0.55 8.41 7.45 2rpcA14 HIS 85 HA -0.60 0.09 0.46 -0.75 4.63 3.82 2rpcA14 HIS 85 HB2 -0.73 0.20 0.14 -0.04 3.26 2.83 2rpcA14 HIS 85 HB3 -1.65 -0.03 0.13 -0.04 3.20 1.61 2rpcA14 HIS 85 HD2 -0.56 0.01 -0.01 -0.04 6.97 6.37 2rpcA14 HIS 85 HE1 -0.37 -0.05 0.04 -0.04 7.75 7.32 2rpcA14 THR 86 H -0.14 0.15 -0.79 -0.55 8.28 6.95 2rpcA14 THR 86 HA 0.05 0.20 0.85 -0.75 4.39 4.73 2rpcA14 THR 86 HB -0.01 -0.05 0.09 -0.04 4.32 4.32 2rpcA14 THR 86 HG23 0.04 0.02 -0.11 -0.04 1.22 1.13 2rpcA14 GLY 87 H -0.09 0.28 -0.31 -0.55 8.43 7.76 2rpcA14 GLY 87 HA2 -0.05 0.06 0.39 -0.51 4.01 3.91 2rpcA14 GLY 87 HA3 -0.06 0.03 0.34 -0.51 4.01 3.82 2rpcA14 GLU 88 H 0.00 0.03 -1.18 -0.55 8.60 6.90 2rpcA14 GLU 88 HA 0.01 0.04 0.54 -0.75 4.29 4.13 2rpcA14 GLU 88 HB2 0.06 -0.02 -0.03 -0.04 2.09 2.06 2rpcA14 GLU 88 HB3 0.06 -0.00 0.04 -0.04 1.99 2.05 2rpcA14 GLU 88 HG2 0.03 0.12 -0.43 -0.04 2.34 2.02 2rpcA14 GLU 88 HG3 0.05 -0.02 -0.04 -0.04 2.34 2.30 2rpcA14 LYS 89 H -0.01 0.12 0.14 -0.55 8.42 8.12 2rpcA14 LYS 89 HA -0.06 0.18 0.72 -0.75 4.32 4.40 2rpcA14 LYS 89 HB2 -0.02 -0.05 -0.16 -0.04 1.87 1.60 2rpcA14 LYS 89 HB3 -0.06 0.09 -0.06 -0.04 1.79 1.72 2rpcA14 LYS 89 HG2 -0.02 0.05 0.03 -0.04 1.46 1.48 2rpcA14 LYS 89 HG3 -0.02 -0.05 -0.09 -0.04 1.46 1.27 2rpcA14 LYS 89 HD2 -0.04 0.03 -0.34 -0.04 1.69 1.30 2rpcA14 LYS 89 HD3 -0.04 0.10 -0.17 -0.04 1.68 1.53 2rpcA14 LYS 89 HE2 -0.06 -0.02 -0.19 -0.04 2.99 2.68 2rpcA14 LYS 89 HE3 -0.05 -0.02 -0.45 -0.04 2.99 2.43 2rpcA14 PRO 90 HA -0.11 0.08 0.44 -0.51 4.44 4.34 2rpcA14 PRO 90 HB2 -1.20 -0.00 -0.01 -0.04 2.28 1.02 2rpcA14 PRO 90 HB3 -0.29 0.02 0.11 -0.04 2.02 1.82 2rpcA14 PRO 90 HG2 -1.09 0.02 0.11 -0.04 2.03 1.03 2rpcA14 PRO 90 HG3 -0.47 0.10 0.06 -0.04 2.03 1.68 2rpcA14 PRO 90 HD2 -0.20 0.25 0.29 -0.04 3.68 3.98 2rpcA14 PRO 90 HD3 -0.16 0.16 0.26 -0.04 3.65 3.86 2rpcA14 PHE 91 H -0.55 0.23 0.01 -0.55 8.34 7.48 2rpcA14 PHE 91 HA 0.06 0.16 0.58 -0.75 4.62 4.66 2rpcA14 PHE 91 HB2 0.06 0.09 -0.03 -0.04 3.15 3.23 2rpcA14 PHE 91 HB3 0.05 0.07 0.02 -0.04 3.06 3.15 2rpcA14 PHE 91 HD2 0.06 0.12 -0.12 -0.04 7.28 7.30 2rpcA14 PHE 91 HE2 0.03 -0.03 -0.09 -0.04 7.38 7.26 2rpcA14 PHE 91 HZ 0.03 -0.15 -0.06 -0.04 7.32 7.10 2rpcA14 PRO 92 HA 0.18 0.00 0.47 -0.51 4.44 4.58 2rpcA14 PRO 92 HB2 0.13 0.07 0.11 -0.04 2.28 2.55 2rpcA14 PRO 92 HB3 0.10 0.02 0.07 -0.04 2.02 2.16 2rpcA14 PRO 92 HG2 0.13 0.04 -0.10 -0.04 2.03 2.06 2rpcA14 PRO 92 HG3 0.09 0.04 0.01 -0.04 2.03 2.13 2rpcA14 PRO 92 HD2 0.18 0.10 0.14 -0.04 3.68 4.06 2rpcA14 PRO 92 HD3 0.12 0.16 0.04 -0.04 3.65 3.93 2rpcA14 CYS 93 H 0.21 0.29 0.24 -0.55 8.50 8.69 2rpcA14 CYS 93 HA 0.28 0.15 0.74 -0.75 4.58 5.00 2rpcA14 CYS 93 HB2 0.49 0.06 0.06 -0.04 2.97 3.54 2rpcA14 CYS 93 HB3 0.29 -0.08 0.25 -0.04 2.97 3.39 2rpcA14 PRO 94 HA 0.06 0.10 0.34 -0.51 4.44 4.43 2rpcA14 PRO 94 HB2 0.02 0.01 0.08 -0.04 2.28 2.35 2rpcA14 PRO 94 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 2rpcA14 PRO 94 HG2 0.13 0.03 -0.01 -0.04 2.03 2.14 2rpcA14 PRO 94 HG3 0.07 0.03 0.04 -0.04 2.03 2.13 2rpcA14 PRO 94 HD2 0.24 0.06 0.20 -0.04 3.68 4.14 2rpcA14 PRO 94 HD3 0.14 0.24 0.20 -0.04 3.65 4.18 2rpcA14 PHE 95 H 0.21 0.01 -0.86 -0.55 8.34 7.14 2rpcA14 PHE 95 HA -0.10 0.25 0.92 -0.75 4.62 4.94 2rpcA14 PHE 95 HB2 -0.63 0.04 -0.03 -0.04 3.15 2.49 2rpcA14 PHE 95 HB3 -0.22 -0.11 0.03 -0.04 3.06 2.72 2rpcA14 PHE 95 HD2 -0.50 -0.16 -0.15 -0.04 7.28 6.43 2rpcA14 PHE 95 HE2 -0.03 0.05 0.00 -0.04 7.38 7.36 2rpcA14 PHE 95 HZ -0.00 0.06 0.02 -0.04 7.32 7.35 2rpcA14 PRO 96 HA 0.11 0.16 0.48 -0.51 4.44 4.68 2rpcA14 PRO 96 HB2 0.09 0.06 0.03 -0.04 2.28 2.42 2rpcA14 PRO 96 HB3 0.03 0.06 0.11 -0.04 2.02 2.19 2rpcA14 PRO 96 HG2 0.00 -0.07 0.20 -0.04 2.03 2.12 2rpcA14 PRO 96 HG3 -0.09 0.08 0.13 -0.04 2.03 2.11 2rpcA14 PRO 96 HD2 -0.87 0.11 0.28 -0.04 3.68 3.16 2rpcA14 PRO 96 HD3 -0.20 0.29 0.23 -0.04 3.65 3.93 2rpcA14 GLY 97 H 0.49 0.17 0.05 -0.55 8.43 8.59 2rpcA14 GLY 97 HA2 0.15 0.10 0.36 -0.51 4.01 4.11 2rpcA14 GLY 97 HA3 0.27 0.04 0.31 -0.51 4.01 4.12 2rpcA14 CYS 98 H 0.30 -0.06 -1.21 -0.55 8.50 6.98 2rpcA14 CYS 98 HA 0.00 0.20 0.75 -0.75 4.58 4.79 2rpcA14 CYS 98 HB2 -0.27 -0.03 -0.06 -0.04 2.97 2.57 2rpcA14 CYS 98 HB3 0.22 0.04 0.08 -0.04 2.97 3.26 2rpcA14 GLY 99 H 0.16 0.39 0.12 -0.55 8.43 8.56 2rpcA14 GLY 99 HA2 0.10 0.03 0.39 -0.51 4.01 4.01 2rpcA14 GLY 99 HA3 0.07 0.05 0.37 -0.51 4.01 3.99 2rpcA14 LYS 100 H 0.17 -0.03 -0.35 -0.55 8.42 7.65 2rpcA14 LYS 100 HA -0.05 0.19 0.75 -0.75 4.32 4.46 2rpcA14 LYS 100 HB2 -0.01 0.11 -0.02 -0.04 1.87 1.90 2rpcA14 LYS 100 HB3 0.24 -0.08 -0.01 -0.04 1.79 1.90 2rpcA14 LYS 100 HG2 -0.56 -0.01 -0.11 -0.04 1.46 0.73 2rpcA14 LYS 100 HG3 -0.76 -0.01 -0.37 -0.04 1.46 0.28 2rpcA14 LYS 100 HD2 -0.44 -0.07 0.12 -0.04 1.69 1.26 2rpcA14 LYS 100 HD3 -0.26 0.05 0.03 -0.04 1.68 1.46 2rpcA14 LYS 100 HE2 -0.54 -0.01 -0.03 -0.04 2.99 2.37 2rpcA14 LYS 100 HE3 -1.25 -0.00 -0.06 -0.04 2.99 1.64 2rpcA14 ILE 101 H -0.25 0.24 0.17 -0.55 8.25 7.87 2rpcA14 ILE 101 HA 0.19 0.11 0.87 -0.75 4.18 4.59 2rpcA14 ILE 101 HB -0.06 0.01 -0.00 -0.04 1.89 1.79 2rpcA14 ILE 101 HG12 0.07 -0.00 -0.31 -0.04 1.49 1.20 2rpcA14 ILE 101 HG13 -0.01 0.03 -0.31 -0.04 1.21 0.89 2rpcA14 ILE 101 HG23 0.04 0.02 -0.12 -0.04 0.93 0.83 2rpcA14 ILE 101 HD13 0.01 0.02 -0.06 -0.04 0.88 0.81 2rpcA14 PHE 102 H 0.39 0.34 0.15 -0.55 8.34 8.66 2rpcA14 PHE 102 HA -0.03 0.20 0.95 -0.75 4.62 4.99 2rpcA14 PHE 102 HB2 0.07 0.11 0.03 -0.04 3.15 3.32 2rpcA14 PHE 102 HB3 0.01 -0.16 0.12 -0.04 3.06 2.98 2rpcA14 PHE 102 HD2 0.01 -0.02 -0.15 -0.04 7.28 7.08 2rpcA14 PHE 102 HE2 -0.15 0.03 -0.18 -0.04 7.38 7.04 2rpcA14 PHE 102 HZ -1.86 0.05 -0.10 -0.04 7.32 5.37 2rpcA14 ALA 103 H 0.09 0.11 0.19 -0.55 8.40 8.24 2rpcA14 ALA 103 HA -0.08 0.24 0.83 -0.75 4.34 4.58 2rpcA14 ALA 103 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2rpcA14 ARG 104 H 0.12 0.01 0.07 -0.55 8.46 8.11 2rpcA14 ARG 104 HA 0.06 0.28 0.97 -0.75 4.34 4.89 2rpcA14 ARG 104 HB2 0.09 -0.15 0.04 -0.04 1.90 1.84 2rpcA14 ARG 104 HB3 0.07 0.03 0.11 -0.04 1.80 1.97 2rpcA14 ARG 104 HG2 0.05 0.12 -0.20 -0.04 1.67 1.59 2rpcA14 ARG 104 HG3 0.08 -0.05 0.04 -0.04 1.67 1.69 2rpcA14 ARG 104 HD2 0.05 0.05 0.01 -0.04 3.22 3.29 2rpcA14 ARG 104 HD3 0.06 -0.03 0.02 -0.04 3.22 3.22 2rpcA14 SER 105 H 0.16 0.23 0.16 -0.55 8.46 8.47 2rpcA14 SER 105 HA 0.44 0.19 0.49 -0.75 4.49 4.85 2rpcA14 SER 105 HB2 0.11 -0.00 0.08 -0.04 3.95 4.09 2rpcA14 SER 105 HB3 0.12 0.09 0.08 -0.04 3.93 4.17 2rpcA14 GLU 106 H 0.08 0.12 0.03 -0.55 8.60 8.28 2rpcA14 GLU 106 HA 0.02 0.11 0.36 -0.75 4.29 4.03 2rpcA14 GLU 106 HB2 0.04 0.00 0.13 -0.04 2.09 2.22 2rpcA14 GLU 106 HB3 0.04 0.03 -0.03 -0.04 1.99 1.98 2rpcA14 GLU 106 HG2 0.01 0.01 0.05 -0.04 2.34 2.38 2rpcA14 GLU 106 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 2rpcA14 ASN 107 H 0.05 -0.01 -0.58 -0.55 8.53 7.45 2rpcA14 ASN 107 HA 0.01 0.12 0.39 -0.75 4.76 4.53 2rpcA14 ASN 107 HB2 0.12 -0.01 0.07 -0.04 2.88 3.02 2rpcA14 ASN 107 HB3 0.19 0.07 -0.05 -0.04 2.79 2.96 2rpcA14 ASN 107 HD21 0.20 0.05 0.01 -0.04 7.03 7.24 2rpcA14 ASN 107 HD22 0.09 0.03 0.00 -0.04 7.74 7.83 2rpcA14 LEU 108 H -0.06 0.32 -0.15 -0.55 8.37 7.93 2rpcA14 LEU 108 HA -0.85 0.07 0.41 -0.75 4.35 3.23 2rpcA14 LEU 108 HB2 0.00 0.05 0.13 -0.04 1.64 1.77 2rpcA14 LEU 108 HB3 0.03 0.02 0.20 -0.04 1.64 1.85 2rpcA14 LEU 108 HG -0.00 -0.04 -0.13 -0.04 1.64 1.42 2rpcA14 LEU 108 HD13 -0.13 -0.04 -0.02 -0.04 0.93 0.71 2rpcA14 LEU 108 HD23 0.30 0.07 -0.00 -0.04 0.89 1.21 2rpcA14 LYS 109 H -0.05 0.64 0.05 -0.55 8.42 8.51 2rpcA14 LYS 109 HA -0.05 0.04 0.37 -0.75 4.32 3.93 2rpcA14 LYS 109 HB2 -0.03 -0.00 0.06 -0.04 1.87 1.85 2rpcA14 LYS 109 HB3 -0.04 0.06 0.10 -0.04 1.79 1.87 2rpcA14 LYS 109 HG2 -0.02 0.11 0.13 -0.04 1.46 1.65 2rpcA14 LYS 109 HG3 -0.02 0.04 -0.31 -0.04 1.46 1.13 2rpcA14 LYS 109 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.61 2rpcA14 LYS 109 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 2rpcA14 LYS 109 HE2 -0.01 -0.02 -0.19 -0.04 2.99 2.72 2rpcA14 LYS 109 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2rpcA14 ILE 110 H -0.04 0.40 -0.40 -0.55 8.25 7.65 2rpcA14 ILE 110 HA -0.02 0.04 0.49 -0.75 4.18 3.93 2rpcA14 ILE 110 HB -0.01 0.10 0.14 -0.04 1.89 2.07 2rpcA14 ILE 110 HG12 -0.00 -0.05 0.03 -0.04 1.49 1.43 2rpcA14 ILE 110 HG13 -0.01 0.01 0.10 -0.04 1.21 1.28 2rpcA14 ILE 110 HG23 0.00 -0.02 -0.03 -0.04 0.93 0.85 2rpcA14 ILE 110 HD13 0.01 -0.04 -0.04 -0.04 0.88 0.77 2rpcA14 HIS 111 H -0.06 0.36 -0.27 -0.55 8.41 7.89 2rpcA14 HIS 111 HA -0.10 0.07 0.57 -0.75 4.63 4.42 2rpcA14 HIS 111 HB2 -0.09 -0.05 0.09 -0.04 3.26 3.17 2rpcA14 HIS 111 HB3 -0.56 0.07 0.23 -0.04 3.20 2.89 2rpcA14 HIS 111 HD2 -0.06 -0.01 -0.15 -0.04 6.97 6.72 2rpcA14 HIS 111 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 2rpcA14 LYS 112 H -0.08 0.49 -0.22 -0.55 8.42 8.05 2rpcA14 LYS 112 HA 0.00 0.06 0.57 -0.75 4.32 4.20 2rpcA14 LYS 112 HB2 -0.02 0.11 0.15 -0.04 1.87 2.08 2rpcA14 LYS 112 HB3 0.04 -0.05 -0.01 -0.04 1.79 1.73 2rpcA14 LYS 112 HG2 0.13 -0.06 0.02 -0.04 1.46 1.52 2rpcA14 LYS 112 HG3 0.10 0.01 -0.03 -0.04 1.46 1.50 2rpcA14 LYS 112 HD2 0.04 0.02 -0.04 -0.04 1.69 1.67 2rpcA14 LYS 112 HD3 -0.02 -0.05 -0.33 -0.04 1.68 1.24 2rpcA14 LYS 112 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2rpcA14 LYS 112 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.90 2rpcA14 ARG 113 H -0.06 0.39 -0.14 -0.55 8.46 8.10 2rpcA14 ARG 113 HA -0.01 0.01 0.41 -0.75 4.34 4.00 2rpcA14 ARG 113 HB2 -0.02 -0.03 0.08 -0.04 1.90 1.90 2rpcA14 ARG 113 HB3 -0.02 -0.00 0.13 -0.04 1.80 1.87 2rpcA14 ARG 113 HG2 -0.04 0.02 0.22 -0.04 1.67 1.83 2rpcA14 ARG 113 HG3 -0.04 0.08 -0.08 -0.04 1.67 1.59 2rpcA14 ARG 113 HD2 -0.02 -0.06 0.03 -0.04 3.22 3.13 2rpcA14 ARG 113 HD3 -0.02 -0.05 0.08 -0.04 3.22 3.19 2rpcA14 THR 114 H -0.16 0.13 -0.85 -0.55 8.28 6.86 2rpcA14 THR 114 HA -0.06 0.12 0.59 -0.75 4.39 4.29 2rpcA14 THR 114 HB -0.10 0.00 0.04 -0.04 4.32 4.23 2rpcA14 THR 114 HG23 -0.38 -0.02 -0.04 -0.04 1.22 0.74 2rpcA14 HIS 115 H -0.06 0.31 -0.40 -0.55 8.41 7.72 2rpcA14 HIS 115 HA -0.04 0.07 0.58 -0.75 4.63 4.49 2rpcA14 HIS 115 HB2 0.05 0.25 0.24 -0.04 3.26 3.76 2rpcA14 HIS 115 HB3 0.33 -0.08 -0.03 -0.04 3.20 3.38 2rpcA14 HIS 115 HD2 -0.03 -0.06 0.03 -0.04 6.97 6.87 2rpcA14 HIS 115 HE1 -0.33 -0.01 -0.04 -0.04 7.75 7.32 2rpcA14 THR 116 H 0.12 0.13 -0.06 -0.55 8.28 7.92 2rpcA14 THR 116 HA 0.09 -0.01 0.25 -0.75 4.39 3.97 2rpcA14 THR 116 HB 0.05 -0.01 0.09 -0.04 4.32 4.41 2rpcA14 THR 116 HG23 0.02 0.02 -0.15 -0.04 1.22 1.07 2rpcA14 GLY 117 H 0.04 0.07 0.02 -0.55 8.43 8.01 2rpcA14 GLY 117 HA2 0.02 -0.04 0.31 -0.51 4.01 3.79 2rpcA14 GLY 117 HA3 0.03 0.25 0.93 -0.51 4.01 4.71 2rpcA14 GLU 118 H 0.04 0.29 0.02 -0.55 8.60 8.41 2rpcA14 GLU 118 HA 0.01 0.09 0.78 -0.75 4.29 4.42 2rpcA14 GLU 118 HB2 0.03 0.04 0.07 -0.04 2.09 2.19 2rpcA14 GLU 118 HB3 0.02 0.09 -0.03 -0.04 1.99 2.03 2rpcA14 GLU 118 HG2 0.01 -0.05 -0.11 -0.04 2.34 2.15 2rpcA14 GLU 118 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 2rpcA14 LYS 119 H 0.01 0.10 0.13 -0.55 8.42 8.10 2rpcA14 LYS 119 HA 0.07 0.16 0.64 -0.75 4.32 4.44 2rpcA14 LYS 119 HB2 -0.02 -0.04 0.14 -0.04 1.87 1.90 2rpcA14 LYS 119 HB3 0.06 0.23 0.04 -0.04 1.79 2.08 2rpcA14 LYS 119 HG2 -0.04 -0.11 -0.31 -0.04 1.46 0.96 2rpcA14 LYS 119 HG3 0.03 0.00 -0.20 -0.04 1.46 1.25 2rpcA14 LYS 119 HD2 0.01 0.00 -0.47 -0.04 1.69 1.20 2rpcA14 LYS 119 HD3 -0.03 0.01 -0.06 -0.04 1.68 1.55 2rpcA14 LYS 119 HE2 -0.00 -0.02 -0.14 -0.04 2.99 2.78 2rpcA14 LYS 119 HE3 -0.01 0.03 -0.11 -0.04 2.99 2.86 2rpcA14 PRO 120 HA 0.02 0.10 0.42 -0.51 4.44 4.47 2rpcA14 PRO 120 HB2 -0.03 -0.02 -0.00 -0.04 2.28 2.18 2rpcA14 PRO 120 HB3 0.15 0.03 0.13 -0.04 2.02 2.28 2rpcA14 PRO 120 HG2 0.32 0.00 0.23 -0.04 2.03 2.54 2rpcA14 PRO 120 HG3 0.13 0.02 0.19 -0.04 2.03 2.32 2rpcA14 PRO 120 HD2 0.12 0.10 0.30 -0.04 3.68 4.16 2rpcA14 PRO 120 HD3 0.13 0.22 0.24 -0.04 3.65 4.20 2rpcA14 PHE 121 H 0.29 0.47 0.02 -0.55 8.34 8.56 2rpcA14 PHE 121 HA 0.11 0.16 0.80 -0.75 4.62 4.94 2rpcA14 PHE 121 HB2 0.18 -0.00 -0.44 -0.04 3.15 2.85 2rpcA14 PHE 121 HB3 0.22 -0.06 -0.26 -0.04 3.06 2.92 2rpcA14 PHE 121 HD2 0.06 0.10 -0.29 -0.04 7.28 7.12 2rpcA14 PHE 121 HE2 0.03 0.07 -0.02 -0.04 7.38 7.42 2rpcA14 PHE 121 HZ 0.03 0.04 0.00 -0.04 7.32 7.35 2rpcA14 LYS 122 H 0.17 0.26 0.07 -0.55 8.42 8.37 2rpcA14 LYS 122 HA 0.14 0.12 0.89 -0.75 4.32 4.72 2rpcA14 LYS 122 HB2 0.05 0.06 -0.10 -0.04 1.87 1.84 2rpcA14 LYS 122 HB3 0.07 -0.00 0.01 -0.04 1.79 1.84 2rpcA14 LYS 122 HG2 0.08 0.14 -0.19 -0.04 1.46 1.45 2rpcA14 LYS 122 HG3 0.01 0.15 0.17 -0.04 1.46 1.75 2rpcA14 LYS 122 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.63 2rpcA14 LYS 122 HD3 0.03 0.01 0.03 -0.04 1.68 1.70 2rpcA14 LYS 122 HE2 -0.02 -0.00 0.06 -0.04 2.99 2.99 2rpcA14 LYS 122 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 2rpcA14 CYS 123 H 0.31 0.15 -0.02 -0.55 8.50 8.39 2rpcA14 CYS 123 HA 0.39 -0.03 0.32 -0.75 4.58 4.51 2rpcA14 CYS 123 HB2 0.44 -0.02 0.02 -0.04 2.97 3.36 2rpcA14 CYS 123 HB3 0.24 0.09 0.03 -0.04 2.97 3.29 2rpcA14 GLU 124 H 0.19 0.08 0.19 -0.55 8.60 8.51 2rpcA14 GLU 124 HA 0.09 0.15 0.42 -0.75 4.29 4.19 2rpcA14 GLU 124 HB2 0.07 -0.02 0.00 -0.04 2.09 2.10 2rpcA14 GLU 124 HB3 0.05 0.01 0.14 -0.04 1.99 2.14 2rpcA14 GLU 124 HG2 0.12 0.15 0.09 -0.04 2.34 2.65 2rpcA14 GLU 124 HG3 0.12 -0.06 0.07 -0.04 2.34 2.43 2rpcA14 PHE 125 H 0.24 -0.10 -0.68 -0.55 8.34 7.25 2rpcA14 PHE 125 HA -0.12 0.04 0.48 -0.75 4.62 4.26 2rpcA14 PHE 125 HB2 -0.39 -0.08 0.00 -0.04 3.15 2.65 2rpcA14 PHE 125 HB3 -0.14 -0.01 -0.08 -0.04 3.06 2.80 2rpcA14 PHE 125 HD2 -0.24 -0.01 -0.16 -0.04 7.28 6.83 2rpcA14 PHE 125 HE2 -0.03 0.01 -0.04 -0.04 7.38 7.29 2rpcA14 PHE 125 HZ 0.02 0.06 0.01 -0.04 7.32 7.37 2rpcA14 GLU 126 H -0.46 0.11 0.19 -0.55 8.60 7.89 2rpcA14 GLU 126 HA -0.02 0.07 0.48 -0.75 4.29 4.07 2rpcA14 GLU 126 HB2 -0.11 0.04 0.12 -0.04 2.09 2.10 2rpcA14 GLU 126 HB3 -0.24 -0.01 0.17 -0.04 1.99 1.86 2rpcA14 GLU 126 HG2 -0.07 -0.01 -0.01 -0.04 2.34 2.21 2rpcA14 GLU 126 HG3 -0.05 0.02 -0.33 -0.04 2.34 1.95 2rpcA14 GLY 127 H 0.04 0.16 0.20 -0.55 8.43 8.28 2rpcA14 GLY 127 HA2 0.06 -0.01 0.32 -0.51 4.01 3.87 2rpcA14 GLY 127 HA3 0.09 0.12 0.55 -0.51 4.01 4.26 2rpcA14 CYS 128 H 0.16 0.28 -0.17 -0.55 8.50 8.21 2rpcA14 CYS 128 HA 0.18 0.16 0.89 -0.75 4.58 5.06 2rpcA14 CYS 128 HB2 0.47 0.02 -0.26 -0.04 2.97 3.15 2rpcA14 CYS 128 HB3 0.32 0.04 -0.07 -0.04 2.97 3.22 2rpcA14 ASP 129 H 0.09 0.20 0.08 -0.55 8.40 8.23 2rpcA14 ASP 129 HA 0.03 0.20 0.99 -0.75 4.63 5.09 2rpcA14 ASP 129 HB2 0.03 0.02 -0.08 -0.04 2.71 2.64 2rpcA14 ASP 129 HB3 0.02 -0.01 0.16 -0.04 2.70 2.83 2rpcA14 ARG 130 H -0.05 0.29 0.17 -0.55 8.46 8.32 2rpcA14 ARG 130 HA -0.24 0.19 0.74 -0.75 4.34 4.27 2rpcA14 ARG 130 HB2 -0.24 -0.14 -0.05 -0.04 1.90 1.43 2rpcA14 ARG 130 HB3 -0.59 0.01 0.08 -0.04 1.80 1.25 2rpcA14 ARG 130 HG2 -0.02 -0.18 -0.85 -0.04 1.67 0.58 2rpcA14 ARG 130 HG3 -0.41 0.00 -0.14 -0.04 1.67 1.08 2rpcA14 ARG 130 HD2 -0.24 -0.04 0.00 -0.04 3.22 2.90 2rpcA14 ARG 130 HD3 -0.12 0.17 0.17 -0.04 3.22 3.40 2rpcA14 ARG 131 H -0.69 0.23 0.16 -0.55 8.46 7.61 2rpcA14 ARG 131 HA -0.38 0.23 0.97 -0.75 4.34 4.41 2rpcA14 ARG 131 HB2 -0.20 -0.01 0.08 -0.04 1.90 1.73 2rpcA14 ARG 131 HB3 -0.13 0.01 0.07 -0.04 1.80 1.71 2rpcA14 ARG 131 HG2 -0.19 -0.18 -0.75 -0.04 1.67 0.50 2rpcA14 ARG 131 HG3 -0.12 0.03 -0.08 -0.04 1.67 1.47 2rpcA14 ARG 131 HD2 -0.07 -0.04 0.06 -0.04 3.22 3.13 2rpcA14 ARG 131 HD3 -0.08 0.05 -0.08 -0.04 3.22 3.07 2rpcA14 PHE 132 H -0.08 0.81 0.32 -0.55 8.34 8.84 2rpcA14 PHE 132 HA 0.01 0.14 0.89 -0.75 4.62 4.92 2rpcA14 PHE 132 HB2 0.11 -0.01 -0.13 -0.04 3.15 3.09 2rpcA14 PHE 132 HB3 -0.02 -0.12 0.07 -0.04 3.06 2.95 2rpcA14 PHE 132 HD2 0.05 0.03 -0.33 -0.04 7.28 6.99 2rpcA14 PHE 132 HE2 -0.05 -0.02 -0.11 -0.04 7.38 7.16 2rpcA14 PHE 132 HZ -0.53 0.06 -0.09 -0.04 7.32 6.72 2rpcA14 ALA 133 H 0.13 0.10 0.21 -0.55 8.40 8.30 2rpcA14 ALA 133 HA 0.17 0.19 0.92 -0.75 4.34 4.87 2rpcA14 ALA 133 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 2rpcA14 ASN 134 H -0.03 0.01 0.14 -0.55 8.53 8.11 2rpcA14 ASN 134 HA -0.35 0.29 0.95 -0.75 4.76 4.90 2rpcA14 ASN 134 HB2 -0.20 -0.03 0.07 -0.04 2.88 2.68 2rpcA14 ASN 134 HB3 -0.10 0.15 -0.02 -0.04 2.79 2.78 2rpcA14 ASN 134 HD21 -0.04 0.01 0.04 -0.04 7.03 7.00 2rpcA14 ASN 134 HD22 -0.03 0.08 0.07 -0.04 7.74 7.83 2rpcA14 SER 135 H -1.02 0.28 0.12 -0.55 8.46 7.28 2rpcA14 SER 135 HA -1.09 0.10 0.32 -0.75 4.49 3.05 2rpcA14 SER 135 HB2 -0.09 0.07 -0.00 -0.04 3.95 3.88 2rpcA14 SER 135 HB3 -0.21 0.10 0.10 -0.04 3.93 3.88 2rpcA14 SER 136 H -0.26 0.13 -0.15 -0.55 8.46 7.63 2rpcA14 SER 136 HA -0.11 0.10 0.30 -0.75 4.49 4.02 2rpcA14 SER 136 HB2 -0.10 0.02 0.08 -0.04 3.95 3.91 2rpcA14 SER 136 HB3 -0.11 -0.02 -0.01 -0.04 3.93 3.75 2rpcA14 ASP 137 H -0.21 0.13 -0.40 -0.55 8.40 7.37 2rpcA14 ASP 137 HA -0.12 0.09 0.41 -0.75 4.63 4.26 2rpcA14 ASP 137 HB2 -0.09 0.09 0.19 -0.04 2.71 2.87 2rpcA14 ASP 137 HB3 -0.04 0.05 -0.01 -0.04 2.70 2.66 2rpcA14 ARG 138 H -0.40 0.34 -0.08 -0.55 8.46 7.77 2rpcA14 ARG 138 HA -1.33 0.02 0.28 -0.75 4.34 2.56 2rpcA14 ARG 138 HB2 -0.00 -0.04 -0.13 -0.04 1.90 1.69 2rpcA14 ARG 138 HB3 -0.12 0.10 0.10 -0.04 1.80 1.84 2rpcA14 ARG 138 HG2 0.05 0.04 -0.25 -0.04 1.67 1.46 2rpcA14 ARG 138 HG3 0.01 -0.09 -0.10 -0.04 1.67 1.45 2rpcA14 ARG 138 HD2 0.21 0.01 -0.11 -0.04 3.22 3.29 2rpcA14 ARG 138 HD3 0.38 -0.08 -0.35 -0.04 3.22 3.12 2rpcA14 LYS 139 H -0.19 0.61 -0.28 -0.55 8.42 8.00 2rpcA14 LYS 139 HA -0.07 0.08 0.55 -0.75 4.32 4.13 2rpcA14 LYS 139 HB2 -0.06 -0.03 -0.01 -0.04 1.87 1.73 2rpcA14 LYS 139 HB3 -0.08 0.07 0.02 -0.04 1.79 1.76 2rpcA14 LYS 139 HG2 -0.05 -0.01 -0.03 -0.04 1.46 1.33 2rpcA14 LYS 139 HG3 -0.08 0.02 -0.13 -0.04 1.46 1.22 2rpcA14 LYS 139 HD2 -0.10 0.01 0.03 -0.04 1.69 1.58 2rpcA14 LYS 139 HD3 -0.10 -0.04 0.19 -0.04 1.68 1.68 2rpcA14 LYS 139 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 2rpcA14 LYS 139 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2rpcA14 LYS 140 H -0.13 0.36 -0.23 -0.55 8.42 7.86 2rpcA14 LYS 140 HA 0.13 0.07 0.62 -0.75 4.32 4.38 2rpcA14 LYS 140 HB2 -0.06 0.03 0.24 -0.04 1.87 2.04 2rpcA14 LYS 140 HB3 0.03 0.00 0.06 -0.04 1.79 1.84 2rpcA14 LYS 140 HG2 0.06 -0.03 0.05 -0.04 1.46 1.50 2rpcA14 LYS 140 HG3 0.00 0.03 0.01 -0.04 1.46 1.46 2rpcA14 LYS 140 HD2 -0.02 -0.05 -0.08 -0.04 1.69 1.50 2rpcA14 LYS 140 HD3 -0.04 -0.09 -0.23 -0.04 1.68 1.27 2rpcA14 LYS 140 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.84 2rpcA14 LYS 140 HE3 -0.00 0.11 -0.02 -0.04 2.99 3.04 2rpcA14 HIS 141 H -0.09 0.39 -0.29 -0.55 8.41 7.88 2rpcA14 HIS 141 HA -0.03 0.12 0.59 -0.75 4.63 4.56 2rpcA14 HIS 141 HB2 -0.03 -0.03 0.04 -0.04 3.26 3.21 2rpcA14 HIS 141 HB3 -0.29 0.10 0.07 -0.04 3.20 3.03 2rpcA14 HIS 141 HD2 0.26 -0.02 -0.12 -0.04 6.97 7.05 2rpcA14 HIS 141 HE1 -0.05 0.05 -0.02 -0.04 7.75 7.68 2rpcA14 MET 142 H -0.07 0.24 -0.66 -0.55 8.47 7.43 2rpcA14 MET 142 HA -0.01 0.14 0.66 -0.75 4.52 4.56 2rpcA14 MET 142 HB2 -0.15 0.13 0.03 -0.04 2.15 2.12 2rpcA14 MET 142 HB3 -0.00 -0.03 0.09 -0.04 2.03 2.05 2rpcA14 MET 142 HG2 -0.01 0.06 0.08 -0.04 2.63 2.72 2rpcA14 MET 142 HG3 -0.04 -0.03 0.12 -0.04 2.56 2.57 2rpcA14 MET 142 HE3 0.29 -0.06 -0.14 -0.04 2.10 2.15 2rpcA14 HIS 143 H -0.07 0.27 -0.26 -0.55 8.41 7.80 2rpcA14 HIS 143 HA -0.05 0.04 0.37 -0.75 4.63 4.24 2rpcA14 HIS 143 HB2 -0.07 0.18 0.10 -0.04 3.26 3.44 2rpcA14 HIS 143 HB3 -0.06 0.00 0.05 -0.04 3.20 3.15 2rpcA14 HIS 143 HD2 -0.04 0.07 0.18 -0.04 6.97 7.13 2rpcA14 HIS 143 HE1 -0.02 -0.02 0.02 -0.04 7.75 7.69 2rpcA14 VAL 144 H -0.18 0.10 -0.82 -0.55 8.24 6.78 2rpcA14 VAL 144 HA -0.10 0.16 0.72 -0.75 4.13 4.15 2rpcA14 VAL 144 HB -0.14 0.02 -0.02 -0.04 2.12 1.95 2rpcA14 VAL 144 HG13 -0.38 0.04 -0.05 -0.04 0.97 0.53 2rpcA14 VAL 144 HG23 -0.30 0.01 -0.15 -0.04 0.95 0.47 2rpcA14 HIS 145 H -0.21 0.19 -0.21 -0.55 8.41 7.63 2rpcA14 HIS 145 HA -0.39 0.14 0.57 -0.75 4.63 4.19 2rpcA14 HIS 145 HB2 -0.30 -0.01 0.25 -0.04 3.26 3.17 2rpcA14 HIS 145 HB3 -0.39 -0.01 -0.00 -0.04 3.20 2.75 2rpcA14 HIS 145 HD2 -0.33 -0.02 -0.05 -0.04 6.97 6.52 2rpcA14 HIS 145 HE1 -0.39 0.02 -0.09 -0.04 7.75 7.24 2rpcA14 THR 146 H -0.02 0.31 -0.03 -0.55 8.28 8.00 2rpcA14 THR 146 HA 0.06 0.08 0.52 -0.75 4.39 4.29 2rpcA14 THR 146 HB -0.00 -0.01 0.09 -0.04 4.32 4.35 2rpcA14 THR 146 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.04 2rpcA14 SER 147 H -0.01 0.09 -0.19 -0.55 8.46 7.80 2rpcA14 SER 147 HA 0.01 -0.03 0.34 -0.75 4.49 4.06 2rpcA14 SER 147 HB2 -0.00 0.15 0.18 -0.04 3.95 4.25 2rpcA14 SER 147 HB3 -0.03 0.13 0.01 -0.04 3.93 4.00 2rpcA14 ASP 148 H -0.00 0.01 0.17 -0.55 8.40 8.03 2rpcA14 ASP 148 HA 0.00 0.30 0.84 -0.75 4.63 5.02 2rpcA14 ASP 148 HB2 0.01 -0.01 0.15 -0.04 2.71 2.81 2rpcA14 ASP 148 HB3 0.01 0.08 -0.04 -0.04 2.70 2.72 2rpcA14 LYS 149 H -0.01 0.00 0.06 -0.55 8.42 7.92 2rpcA14 LYS 149 HA -0.01 0.20 0.92 -0.75 4.32 4.68 2rpcA14 LYS 149 HB2 -0.01 -0.06 0.00 -0.04 1.87 1.77 2rpcA14 LYS 149 HB3 -0.01 0.02 -0.07 -0.04 1.79 1.69 2rpcA14 LYS 149 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.40 2rpcA14 LYS 149 HG3 -0.01 -0.04 0.10 -0.04 1.46 1.47 2rpcA14 LYS 149 HD2 -0.00 0.08 0.02 -0.04 1.69 1.75 2rpcA14 LYS 149 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2rpcA14 LYS 149 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 2rpcA14 LYS 149 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 2rpcA14 SER 150 H -0.01 0.11 0.12 -0.55 8.46 8.13 2rpcA14 SER 150 HA -0.02 0.11 0.54 -0.75 4.49 4.36 2rpcA14 SER 150 HB2 -0.01 0.04 0.00 -0.04 3.95 3.94 2rpcA14 SER 150 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 2rpcA14 GLY 151 H -0.03 0.20 0.18 -0.55 8.43 8.23 2rpcA14 GLY 151 HA2 -0.02 0.17 0.86 -0.51 4.01 4.50 2rpcA14 GLY 151 HA3 -0.03 0.04 0.29 -0.51 4.01 3.81 2rpcA14 PRO 152 HA -0.01 0.06 0.45 -0.51 4.44 4.42 2rpcA14 PRO 152 HB2 -0.02 -0.06 -0.00 -0.04 2.28 2.16 2rpcA14 PRO 152 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 2rpcA14 PRO 152 HG2 -0.03 0.02 0.10 -0.04 2.03 2.08 2rpcA14 PRO 152 HG3 -0.03 0.05 0.08 -0.04 2.03 2.10 2rpcA14 PRO 152 HD2 -0.03 0.11 0.21 -0.04 3.68 3.93 2rpcA14 PRO 152 HD3 -0.02 0.14 0.18 -0.04 3.65 3.91 2rpcA14 SER 153 H -0.01 0.16 0.06 -0.55 8.46 8.13 2rpcA14 SER 153 HA 0.00 0.20 0.86 -0.75 4.49 4.79 2rpcA14 SER 153 HB2 -0.01 0.09 -0.07 -0.04 3.95 3.92 2rpcA14 SER 153 HB3 0.01 -0.00 0.16 -0.04 3.93 4.06 2rpcA14 SER 154 H 0.00 0.17 -0.17 -0.55 8.46 7.91 2rpcA14 SER 154 HA 0.01 0.11 0.49 -0.75 4.49 4.34 2rpcA14 SER 154 HB2 -0.00 -0.02 0.06 -0.04 3.95 3.94 2rpcA14 SER 154 HB3 -0.00 0.04 0.05 -0.04 3.93 3.98 2rpcA14 GLY 155 H 0.03 0.08 -0.15 -0.55 8.43 7.84 2rpcA14 GLY 155 HA2 0.10 0.06 0.07 -0.51 4.01 3.72 2rpcA14 GLY 155 HA3 0.07 0.28 0.64 -0.51 4.01 4.49