============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 4 1.000 83.109 21.278 -17.346 -99.200 -91.000 HIS 38 0.900 62.270 -6.457 0.093 -99.200 -91.000 PHE 45 1.000 68.145 -10.318 -11.320 -99.200 -91.000 PHE 46 1.000 70.162 -1.483 -12.689 -99.200 -91.000 TRP 58 1.040 72.014 -13.444 -19.027 -99.200 -91.000 TRP6 58 1.020 72.537 -15.156 -20.622 -99.200 -91.000 TYR 60 0.840 63.657 -19.805 -20.238 -99.200 -91.000 HIS 64 0.900 69.184 -22.564 -14.960 -99.200 -91.000 HIS 72 0.900 66.995 -19.868 -0.502 -99.200 -91.000 HIS 92 0.900 84.562 -5.375 -2.515 -99.200 -91.000 TYR 104 0.840 86.133 -0.156 12.606 -99.200 -91.000 TYR 125 0.840 79.259 -19.890 0.831 -99.200 -91.000 PHE 127 1.000 80.441 -13.315 -2.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3mA14 MET 1 H -0.01 0.00 0.05 -0.55 8.47 7.97 2k3mA14 MET 1 HA 0.01 -0.02 0.15 -0.75 4.52 3.91 2k3mA14 MET 1 HB2 0.05 -0.00 -0.08 -0.04 2.15 2.07 2k3mA14 MET 1 HB3 0.09 -0.09 -0.06 -0.04 2.03 1.93 2k3mA14 MET 1 HG2 -0.04 0.02 0.01 -0.04 2.63 2.59 2k3mA14 MET 1 HG3 -0.09 0.02 0.01 -0.04 2.56 2.46 2k3mA14 MET 1 HE3 -0.40 0.01 -0.01 -0.04 2.10 1.65 2k3mA14 SER 2 H 0.05 0.16 0.06 -0.55 8.46 8.18 2k3mA14 SER 2 HA 0.03 0.21 0.75 -0.75 4.49 4.73 2k3mA14 SER 2 HB2 0.02 0.04 0.16 -0.04 3.95 4.13 2k3mA14 SER 2 HB3 0.02 -0.01 0.03 -0.04 3.93 3.93 2k3mA14 ASP 3 H 0.09 -0.01 -0.35 -0.55 8.40 7.58 2k3mA14 ASP 3 HA 0.06 0.04 0.31 -0.75 4.63 4.29 2k3mA14 ASP 3 HB2 0.02 -0.03 0.02 -0.04 2.71 2.68 2k3mA14 ASP 3 HB3 0.03 0.20 0.32 -0.04 2.70 3.21 2k3mA14 PHE 4 H 0.13 0.29 0.10 -0.55 8.34 8.31 2k3mA14 PHE 4 HA 0.00 0.15 0.70 -0.75 4.62 4.72 2k3mA14 PHE 4 HB2 0.00 -0.04 -0.26 -0.04 3.15 2.82 2k3mA14 PHE 4 HB3 0.00 0.01 -0.06 -0.04 3.06 2.98 2k3mA14 PHE 4 HD2 0.00 0.00 -0.12 -0.04 7.28 7.13 2k3mA14 PHE 4 HE2 0.00 -0.03 -0.05 -0.04 7.38 7.27 2k3mA14 PHE 4 HZ 0.00 -0.01 -0.00 -0.04 7.32 7.27 2k3mA14 ASP 5 H -0.82 0.30 0.17 -0.55 8.40 7.49 2k3mA14 ASP 5 HA 0.06 0.10 0.59 -0.75 4.63 4.62 2k3mA14 ASP 5 HB2 -0.02 -0.03 0.06 -0.04 2.71 2.67 2k3mA14 ASP 5 HB3 -0.05 0.07 -0.38 -0.04 2.70 2.29 2k3mA14 THR 6 H 0.03 0.14 0.13 -0.55 8.28 8.03 2k3mA14 THR 6 HA 0.03 0.21 0.53 -0.75 4.39 4.41 2k3mA14 THR 6 HB 0.02 -0.15 0.09 -0.04 4.32 4.24 2k3mA14 THR 6 HG23 0.06 -0.00 0.13 -0.04 1.22 1.36 2k3mA14 GLU 7 H 0.01 0.23 0.19 -0.55 8.60 8.48 2k3mA14 GLU 7 HA -0.03 0.11 0.47 -0.75 4.29 4.09 2k3mA14 GLU 7 HB2 -0.00 0.07 0.01 -0.04 2.09 2.13 2k3mA14 GLU 7 HB3 -0.00 0.12 0.13 -0.04 1.99 2.20 2k3mA14 GLU 7 HG2 0.02 0.07 0.19 -0.04 2.34 2.57 2k3mA14 GLU 7 HG3 0.01 -0.19 0.22 -0.04 2.34 2.34 2k3mA14 ARG 8 H 0.00 0.15 0.01 -0.55 8.46 8.07 2k3mA14 ARG 8 HA -0.00 0.09 0.37 -0.75 4.34 4.04 2k3mA14 ARG 8 HB2 0.00 0.09 -0.04 -0.04 1.90 1.92 2k3mA14 ARG 8 HB3 0.00 0.11 0.08 -0.04 1.80 1.95 2k3mA14 ARG 8 HG2 0.01 0.06 0.11 -0.04 1.67 1.81 2k3mA14 ARG 8 HG3 0.01 -0.20 0.10 -0.04 1.67 1.54 2k3mA14 ARG 8 HD2 0.01 0.08 0.03 -0.04 3.22 3.29 2k3mA14 ARG 8 HD3 0.01 0.04 0.04 -0.04 3.22 3.28 2k3mA14 VAL 9 H -0.00 -0.03 -0.36 -0.55 8.24 7.30 2k3mA14 VAL 9 HA -0.01 0.11 0.38 -0.75 4.13 3.86 2k3mA14 VAL 9 HB -0.02 0.02 -0.01 -0.04 2.12 2.06 2k3mA14 VAL 9 HG13 -0.00 0.03 0.01 -0.04 0.97 0.97 2k3mA14 VAL 9 HG23 0.01 -0.02 0.03 -0.04 0.95 0.93 2k3mA14 SER 10 H -0.04 0.81 -0.16 -0.55 8.46 8.52 2k3mA14 SER 10 HA -0.06 0.05 0.43 -0.75 4.49 4.16 2k3mA14 SER 10 HB2 -0.13 0.04 -0.05 -0.04 3.95 3.77 2k3mA14 SER 10 HB3 -0.07 -0.11 0.09 -0.04 3.93 3.79 2k3mA14 ARG 11 H -0.03 0.37 0.21 -0.55 8.46 8.45 2k3mA14 ARG 11 HA -0.02 0.03 0.49 -0.75 4.34 4.09 2k3mA14 ARG 11 HB2 -0.01 0.06 0.13 -0.04 1.90 2.04 2k3mA14 ARG 11 HB3 -0.01 0.02 -0.04 -0.04 1.80 1.73 2k3mA14 ARG 11 HG2 -0.02 -0.01 0.04 -0.04 1.67 1.65 2k3mA14 ARG 11 HG3 -0.01 0.00 0.03 -0.04 1.67 1.65 2k3mA14 ARG 11 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 2k3mA14 ARG 11 HD3 -0.01 -0.07 0.06 -0.04 3.22 3.15 2k3mA14 ALA 12 H -0.01 0.31 -0.00 -0.55 8.40 8.15 2k3mA14 ALA 12 HA -0.00 -0.03 0.36 -0.75 4.34 3.91 2k3mA14 ALA 12 HB3 -0.00 -0.01 0.14 -0.04 1.41 1.50 2k3mA14 VAL 13 H -0.01 0.32 -0.44 -0.55 8.24 7.55 2k3mA14 VAL 13 HA -0.01 -0.06 0.39 -0.75 4.13 3.71 2k3mA14 VAL 13 HB -0.02 0.39 0.35 -0.04 2.12 2.80 2k3mA14 VAL 13 HG13 -0.01 -0.03 -0.09 -0.04 0.97 0.79 2k3mA14 VAL 13 HG23 -0.01 -0.08 0.08 -0.04 0.95 0.90 2k3mA14 ALA 14 H -0.02 1.02 0.02 -0.55 8.40 8.88 2k3mA14 ALA 14 HA -0.01 -0.01 0.40 -0.75 4.34 3.96 2k3mA14 ALA 14 HB3 -0.02 -0.04 0.14 -0.04 1.41 1.45 2k3mA14 ALA 15 H -0.01 0.60 0.15 -0.55 8.40 8.59 2k3mA14 ALA 15 HA -0.00 -0.01 0.40 -0.75 4.34 3.97 2k3mA14 ALA 15 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.42 2k3mA14 ALA 16 H -0.00 0.57 -0.06 -0.55 8.40 8.37 2k3mA14 ALA 16 HA 0.00 -0.19 0.43 -0.75 4.34 3.83 2k3mA14 ALA 16 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.44 2k3mA14 LEU 17 H -0.00 0.52 -0.00 -0.55 8.37 8.34 2k3mA14 LEU 17 HA -0.00 -0.15 0.39 -0.75 4.35 3.84 2k3mA14 LEU 17 HB2 -0.00 -0.11 0.15 -0.04 1.64 1.64 2k3mA14 LEU 17 HB3 -0.01 -0.01 0.14 -0.04 1.64 1.72 2k3mA14 LEU 17 HG -0.00 -0.04 0.02 -0.04 1.64 1.58 2k3mA14 LEU 17 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.84 2k3mA14 LEU 17 HD23 -0.00 0.00 -0.20 -0.04 0.89 0.64 2k3mA14 VAL 18 H -0.01 0.94 0.11 -0.55 8.24 8.73 2k3mA14 VAL 18 HA -0.01 -0.01 0.55 -0.75 4.13 3.90 2k3mA14 VAL 18 HB -0.01 -0.08 0.05 -0.04 2.12 2.05 2k3mA14 VAL 18 HG13 -0.01 -0.06 0.06 -0.04 0.97 0.92 2k3mA14 VAL 18 HG23 -0.00 -0.05 0.04 -0.04 0.95 0.89 2k3mA14 GLY 19 H -0.00 0.38 0.13 -0.55 8.43 8.39 2k3mA14 GLY 19 HA2 0.01 -0.02 0.39 -0.51 4.01 3.88 2k3mA14 GLY 19 HA3 0.01 -0.04 0.46 -0.51 4.01 3.93 2k3mA14 PRO 20 HA 0.00 0.14 0.52 -0.51 4.44 4.60 2k3mA14 PRO 20 HB2 0.02 -0.01 0.03 -0.04 2.28 2.27 2k3mA14 PRO 20 HB3 0.02 0.05 0.15 -0.04 2.02 2.21 2k3mA14 PRO 20 HG2 0.02 -0.04 0.12 -0.04 2.03 2.08 2k3mA14 PRO 20 HG3 0.03 0.12 0.17 -0.04 2.03 2.31 2k3mA14 PRO 20 HD2 0.01 0.07 0.22 -0.04 3.68 3.95 2k3mA14 PRO 20 HD3 0.02 0.15 0.17 -0.04 3.65 3.95 2k3mA14 GLY 21 H 0.01 0.19 0.00 -0.55 8.43 8.08 2k3mA14 GLY 21 HA2 0.01 0.06 0.42 -0.51 4.01 3.99 2k3mA14 GLY 21 HA3 0.01 0.02 0.32 -0.51 4.01 3.85 2k3mA14 GLY 22 H 0.00 0.09 0.04 -0.55 8.43 8.02 2k3mA14 GLY 22 HA2 0.00 -0.01 0.28 -0.51 4.01 3.77 2k3mA14 GLY 22 HA3 -0.00 0.08 -0.44 -0.51 4.01 3.14 2k3mA14 VAL 23 H -0.00 0.65 -0.16 -0.55 8.24 8.18 2k3mA14 VAL 23 HA -0.00 -0.06 0.41 -0.75 4.13 3.72 2k3mA14 VAL 23 HB -0.01 -0.14 0.09 -0.04 2.12 2.02 2k3mA14 VAL 23 HG13 -0.01 0.09 0.13 -0.04 0.97 1.14 2k3mA14 VAL 23 HG23 -0.01 -0.02 0.07 -0.04 0.95 0.96 2k3mA14 ALA 24 H -0.00 0.36 -0.58 -0.55 8.40 7.64 2k3mA14 ALA 24 HA -0.00 -0.05 0.42 -0.75 4.34 3.95 2k3mA14 ALA 24 HB3 0.00 -0.04 0.16 -0.04 1.41 1.50 2k3mA14 LEU 25 H 0.00 0.59 0.06 -0.55 8.37 8.48 2k3mA14 LEU 25 HA -0.00 -0.01 0.45 -0.75 4.35 4.03 2k3mA14 LEU 25 HB2 0.00 0.09 0.15 -0.04 1.64 1.84 2k3mA14 LEU 25 HB3 0.00 -0.03 -0.00 -0.04 1.64 1.57 2k3mA14 LEU 25 HG 0.00 -0.03 0.04 -0.04 1.64 1.61 2k3mA14 LEU 25 HD13 0.00 0.00 0.06 -0.04 0.93 0.96 2k3mA14 LEU 25 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 2k3mA14 VAL 26 H 0.00 0.76 -0.03 -0.55 8.24 8.42 2k3mA14 VAL 26 HA 0.00 0.01 0.42 -0.75 4.13 3.80 2k3mA14 VAL 26 HB 0.00 0.02 0.13 -0.04 2.12 2.23 2k3mA14 VAL 26 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 2k3mA14 VAL 26 HG23 0.00 0.00 0.01 -0.04 0.95 0.92 2k3mA14 VAL 27 H -0.00 0.50 0.06 -0.55 8.24 8.24 2k3mA14 VAL 27 HA -0.00 -0.02 0.41 -0.75 4.13 3.76 2k3mA14 VAL 27 HB -0.01 0.19 0.16 -0.04 2.12 2.42 2k3mA14 VAL 27 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.82 2k3mA14 VAL 27 HG23 -0.00 -0.05 0.11 -0.04 0.95 0.97 2k3mA14 LYS 28 H -0.00 0.59 -0.25 -0.55 8.42 8.20 2k3mA14 LYS 28 HA -0.01 -0.09 0.46 -0.75 4.32 3.93 2k3mA14 LYS 28 HB2 -0.01 0.00 0.15 -0.04 1.87 1.98 2k3mA14 LYS 28 HB3 -0.00 0.04 0.22 -0.04 1.79 2.00 2k3mA14 LYS 28 HG2 -0.01 0.04 -0.23 -0.04 1.46 1.23 2k3mA14 LYS 28 HG3 -0.01 -0.14 0.04 -0.04 1.46 1.32 2k3mA14 LYS 28 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.59 2k3mA14 LYS 28 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.60 2k3mA14 LYS 28 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2k3mA14 LYS 28 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2k3mA14 VAL 29 H -0.00 0.57 -0.01 -0.55 8.24 8.25 2k3mA14 VAL 29 HA -0.00 -0.01 0.43 -0.75 4.13 3.79 2k3mA14 VAL 29 HB -0.00 0.13 0.20 -0.04 2.12 2.41 2k3mA14 VAL 29 HG13 -0.00 -0.03 -0.09 -0.04 0.97 0.81 2k3mA14 VAL 29 HG23 -0.00 -0.05 0.07 -0.04 0.95 0.93 2k3mA14 CYS 30 H -0.00 0.82 -0.00 -0.55 8.50 8.76 2k3mA14 CYS 30 HA -0.00 -0.02 0.40 -0.75 4.58 4.21 2k3mA14 CYS 30 HB2 0.00 -0.08 0.08 -0.04 2.97 2.93 2k3mA14 CYS 30 HB3 -0.00 -0.00 0.13 -0.04 2.97 3.06 2k3mA14 ALA 31 H -0.01 0.28 -0.03 -0.55 8.40 8.10 2k3mA14 ALA 31 HA -0.03 -0.03 0.36 -0.75 4.34 3.89 2k3mA14 ALA 31 HB3 -0.03 -0.06 -0.00 -0.04 1.41 1.27 2k3mA14 GLY 32 H -0.02 0.35 -0.06 -0.55 8.43 8.16 2k3mA14 GLY 32 HA2 -0.01 0.02 0.37 -0.51 4.01 3.87 2k3mA14 GLY 32 HA3 -0.01 0.09 0.58 -0.51 4.01 4.16 2k3mA14 LEU 33 H -0.01 0.10 0.09 -0.55 8.37 7.99 2k3mA14 LEU 33 HA -0.01 -0.00 0.38 -0.75 4.35 3.96 2k3mA14 LEU 33 HB2 -0.01 0.28 -0.13 -0.04 1.64 1.75 2k3mA14 LEU 33 HB3 -0.01 -0.15 0.13 -0.04 1.64 1.58 2k3mA14 LEU 33 HG -0.01 -0.02 0.05 -0.04 1.64 1.62 2k3mA14 LEU 33 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 2k3mA14 LEU 33 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.84 2k3mA14 PRO 34 HA -0.04 0.13 0.14 -0.51 4.44 4.16 2k3mA14 PRO 34 HB2 -0.01 0.04 -0.10 -0.04 2.28 2.17 2k3mA14 PRO 34 HB3 -0.02 0.01 0.04 -0.04 2.02 2.01 2k3mA14 PRO 34 HG2 -0.01 -0.01 -0.03 -0.04 2.03 1.93 2k3mA14 PRO 34 HG3 -0.01 0.01 0.01 -0.04 2.03 1.99 2k3mA14 PRO 34 HD2 -0.01 0.04 0.16 -0.04 3.68 3.83 2k3mA14 PRO 34 HD3 -0.02 0.12 0.07 -0.04 3.65 3.78 2k3mA14 GLY 35 H -0.01 -0.12 -1.09 -0.55 8.43 6.66 2k3mA14 GLY 35 HA2 0.03 -0.02 0.38 -0.51 4.01 3.89 2k3mA14 GLY 35 HA3 0.02 -0.12 0.28 -0.51 4.01 3.68 2k3mA14 VAL 36 H -0.00 0.12 -0.00 -0.55 8.24 7.81 2k3mA14 VAL 36 HA 0.13 0.09 0.50 -0.75 4.13 4.10 2k3mA14 VAL 36 HB 0.03 -0.06 0.10 -0.04 2.12 2.14 2k3mA14 VAL 36 HG13 -0.02 0.04 0.06 -0.04 0.97 1.00 2k3mA14 VAL 36 HG23 0.06 0.02 0.10 -0.04 0.95 1.10 2k3mA14 ILE 37 H -0.05 0.02 0.08 -0.55 8.25 7.76 2k3mA14 ILE 37 HA -0.10 -0.03 0.31 -0.75 4.18 3.61 2k3mA14 ILE 37 HB -0.23 0.25 0.26 -0.04 1.89 2.14 2k3mA14 ILE 37 HG12 -0.06 -0.01 -0.10 -0.04 1.49 1.28 2k3mA14 ILE 37 HG13 -0.07 -0.06 -0.27 -0.04 1.21 0.78 2k3mA14 ILE 37 HG23 -0.09 -0.05 -0.06 -0.04 0.93 0.69 2k3mA14 ILE 37 HD13 -0.07 -0.04 -0.77 -0.04 0.88 -0.04 2k3mA14 HIS 38 H 0.00 0.16 0.07 -0.55 8.41 8.10 2k3mA14 HIS 38 HA -0.01 0.17 0.78 -0.75 4.63 4.81 2k3mA14 HIS 38 HB2 -0.01 -0.07 0.01 -0.04 3.26 3.14 2k3mA14 HIS 38 HB3 -0.02 0.03 -0.07 -0.04 3.20 3.09 2k3mA14 HIS 38 HD2 -0.01 -0.16 -0.22 -0.04 6.97 6.53 2k3mA14 HIS 38 HE1 -0.01 -0.04 -0.05 -0.04 7.75 7.60 2k3mA14 THR 39 H 0.04 0.20 0.05 -0.55 8.28 8.01 2k3mA14 THR 39 HA 0.02 0.20 0.87 -0.75 4.39 4.73 2k3mA14 THR 39 HB -0.00 -0.01 0.09 -0.04 4.32 4.35 2k3mA14 THR 39 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.04 2k3mA14 PRO 40 HA -0.00 0.10 0.37 -0.51 4.44 4.39 2k3mA14 PRO 40 HB2 -0.01 0.01 0.01 -0.04 2.28 2.25 2k3mA14 PRO 40 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 2k3mA14 PRO 40 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 2k3mA14 PRO 40 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 2k3mA14 PRO 40 HD2 0.00 0.09 0.24 -0.04 3.68 3.98 2k3mA14 PRO 40 HD3 0.01 0.19 0.20 -0.04 3.65 4.01 2k3mA14 ALA 41 H -0.01 0.14 -0.26 -0.55 8.40 7.73 2k3mA14 ALA 41 HA -0.02 0.17 0.88 -0.75 4.34 4.62 2k3mA14 ALA 41 HB3 -0.01 -0.00 -0.03 -0.04 1.41 1.33 2k3mA14 ARG 42 H -0.03 0.31 0.16 -0.55 8.46 8.34 2k3mA14 ARG 42 HA -0.03 0.13 0.55 -0.75 4.34 4.23 2k3mA14 ARG 42 HB2 -0.03 0.11 -0.44 -0.04 1.90 1.50 2k3mA14 ARG 42 HB3 -0.06 -0.07 -0.14 -0.04 1.80 1.49 2k3mA14 ARG 42 HG2 -0.02 -0.00 0.11 -0.04 1.67 1.72 2k3mA14 ARG 42 HG3 -0.00 0.07 -0.07 -0.04 1.67 1.63 2k3mA14 ARG 42 HD2 0.01 -0.15 -0.16 -0.04 3.22 2.87 2k3mA14 ARG 42 HD3 0.07 0.14 -0.22 -0.04 3.22 3.16 2k3mA14 ARG 43 H -0.04 0.24 0.10 -0.55 8.46 8.21 2k3mA14 ARG 43 HA 0.01 0.08 0.38 -0.75 4.34 4.06 2k3mA14 ARG 43 HB2 -0.12 -0.02 0.18 -0.04 1.90 1.90 2k3mA14 ARG 43 HB3 -0.01 0.25 0.18 -0.04 1.80 2.18 2k3mA14 ARG 43 HG2 0.06 0.02 0.14 -0.04 1.67 1.85 2k3mA14 ARG 43 HG3 0.08 0.00 0.19 -0.04 1.67 1.90 2k3mA14 ARG 43 HD2 -0.03 -0.02 0.04 -0.04 3.22 3.17 2k3mA14 ARG 43 HD3 -0.16 -0.00 0.06 -0.04 3.22 3.08 2k3mA14 GLY 44 H -0.10 0.10 -1.59 -0.55 8.43 6.30 2k3mA14 GLY 44 HA2 -0.42 0.04 0.27 -0.51 4.01 3.38 2k3mA14 GLY 44 HA3 -0.58 0.06 0.44 -0.51 4.01 3.42 2k3mA14 PHE 45 H 0.18 0.26 -1.11 -0.55 8.34 7.11 2k3mA14 PHE 45 HA 0.10 0.17 0.47 -0.75 4.62 4.61 2k3mA14 PHE 45 HB2 0.17 -0.05 -0.20 -0.04 3.15 3.04 2k3mA14 PHE 45 HB3 0.09 0.01 -0.01 -0.04 3.06 3.12 2k3mA14 PHE 45 HD2 0.08 0.15 -0.04 -0.04 7.28 7.43 2k3mA14 PHE 45 HE2 0.06 0.02 -0.03 -0.04 7.38 7.38 2k3mA14 PHE 45 HZ 0.05 -0.09 -0.01 -0.04 7.32 7.23 2k3mA14 PHE 46 H 0.25 0.20 -0.03 -0.55 8.34 8.21 2k3mA14 PHE 46 HA 0.07 -0.05 0.30 -0.75 4.62 4.18 2k3mA14 PHE 46 HB2 0.06 0.17 0.23 -0.04 3.15 3.57 2k3mA14 PHE 46 HB3 0.04 -0.01 0.15 -0.04 3.06 3.19 2k3mA14 PHE 46 HD2 0.07 0.03 -0.09 -0.04 7.28 7.26 2k3mA14 PHE 46 HE2 0.04 0.01 0.01 -0.04 7.38 7.40 2k3mA14 PHE 46 HZ 0.03 -0.01 0.05 -0.04 7.32 7.34 2k3mA14 ARG 47 H -0.01 0.07 -0.01 -0.55 8.46 7.96 2k3mA14 ARG 47 HA -0.01 -0.07 0.35 -0.75 4.34 3.85 2k3mA14 ARG 47 HB2 0.05 0.31 0.38 -0.04 1.90 2.60 2k3mA14 ARG 47 HB3 0.01 0.03 -0.05 -0.04 1.80 1.75 2k3mA14 ARG 47 HG2 0.01 -0.08 0.08 -0.04 1.67 1.64 2k3mA14 ARG 47 HG3 0.04 -0.06 -0.01 -0.04 1.67 1.60 2k3mA14 ARG 47 HD2 0.00 0.03 0.02 -0.04 3.22 3.23 2k3mA14 ARG 47 HD3 0.03 -0.06 0.01 -0.04 3.22 3.15 2k3mA14 CYS 48 H -0.01 0.09 0.11 -0.55 8.50 8.14 2k3mA14 CYS 48 HA -0.01 -0.02 0.34 -0.75 4.58 4.13 2k3mA14 CYS 48 HB2 0.02 0.08 0.41 -0.04 2.97 3.44 2k3mA14 CYS 48 HB3 -0.00 -0.03 0.09 -0.04 2.97 2.98 2k3mA14 ASN 49 H -0.03 0.13 0.05 -0.55 8.53 8.14 2k3mA14 ASN 49 HA -0.00 0.27 0.79 -0.75 4.76 5.06 2k3mA14 ASN 49 HB2 -0.04 0.02 -0.02 -0.04 2.88 2.80 2k3mA14 ASN 49 HB3 -0.02 0.08 -0.17 -0.04 2.79 2.64 2k3mA14 ASN 49 HD21 -0.07 -0.12 0.06 -0.04 7.03 6.86 2k3mA14 ASN 49 HD22 -0.08 -0.00 0.04 -0.04 7.74 7.66 2k3mA14 PRO 50 HA -0.11 0.04 0.30 -0.51 4.44 4.15 2k3mA14 PRO 50 HB2 -0.11 0.04 0.16 -0.04 2.28 2.33 2k3mA14 PRO 50 HB3 -0.09 0.04 0.10 -0.04 2.02 2.02 2k3mA14 PRO 50 HG2 0.23 0.04 0.05 -0.04 2.03 2.30 2k3mA14 PRO 50 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 2k3mA14 PRO 50 HD2 0.04 0.13 0.13 -0.04 3.68 3.93 2k3mA14 PRO 50 HD3 0.01 0.19 0.04 -0.04 3.65 3.85 2k3mA14 GLU 51 H -0.10 0.69 0.71 -0.55 8.60 9.35 2k3mA14 GLU 51 HA -0.07 0.06 0.34 -0.75 4.29 3.85 2k3mA14 GLU 51 HB2 -0.34 0.16 -0.20 -0.04 2.09 1.67 2k3mA14 GLU 51 HB3 -0.04 -0.04 0.26 -0.04 1.99 2.13 2k3mA14 GLU 51 HG2 0.06 -0.04 0.04 -0.04 2.34 2.36 2k3mA14 GLU 51 HG3 -0.02 0.08 0.06 -0.04 2.34 2.43 2k3mA14 ARG 52 H -0.09 0.10 -0.61 -0.55 8.46 7.30 2k3mA14 ARG 52 HA -0.06 0.13 0.77 -0.75 4.34 4.43 2k3mA14 ARG 52 HB2 -0.05 -0.09 -0.12 -0.04 1.90 1.60 2k3mA14 ARG 52 HB3 -0.04 0.06 -0.07 -0.04 1.80 1.70 2k3mA14 ARG 52 HG2 -0.05 -0.07 -0.03 -0.04 1.67 1.48 2k3mA14 ARG 52 HG3 -0.08 0.15 -0.23 -0.04 1.67 1.47 2k3mA14 ARG 52 HD2 -0.05 -0.12 -0.19 -0.04 3.22 2.82 2k3mA14 ARG 52 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.08 2k3mA14 ILE 53 H -0.04 0.13 0.09 -0.55 8.25 7.87 2k3mA14 ILE 53 HA -0.08 0.04 0.35 -0.75 4.18 3.73 2k3mA14 ILE 53 HB -0.03 0.05 0.07 -0.04 1.89 1.93 2k3mA14 ILE 53 HG12 -0.03 0.01 -0.49 -0.04 1.49 0.94 2k3mA14 ILE 53 HG13 -0.06 -0.03 -0.02 -0.04 1.21 1.06 2k3mA14 ILE 53 HG23 -0.02 -0.00 -0.01 -0.04 0.93 0.85 2k3mA14 ILE 53 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.77 2k3mA14 GLN 54 H -0.18 0.12 0.12 -0.55 8.47 7.99 2k3mA14 GLN 54 HA -0.17 0.09 0.40 -0.75 4.36 3.93 2k3mA14 GLN 54 HB2 -0.98 0.01 0.20 -0.04 2.15 1.35 2k3mA14 GLN 54 HB3 -0.95 -0.04 0.07 -0.04 2.02 1.06 2k3mA14 GLN 54 HG2 -0.33 0.05 0.13 -0.04 2.40 2.20 2k3mA14 GLN 54 HG3 -0.39 -0.01 0.13 -0.04 2.39 2.08 2k3mA14 GLN 54 HE21 -0.31 -0.03 -0.00 -0.04 6.97 6.59 2k3mA14 GLN 54 HE22 -0.25 0.05 -0.07 -0.04 7.69 7.38 2k3mA14 ILE 55 H -0.04 0.62 0.38 -0.55 8.25 8.66 2k3mA14 ILE 55 HA 0.07 0.07 0.62 -0.75 4.18 4.18 2k3mA14 ILE 55 HB 0.01 0.04 -0.18 -0.04 1.89 1.72 2k3mA14 ILE 55 HG12 0.06 -0.02 0.05 -0.04 1.49 1.54 2k3mA14 ILE 55 HG13 0.03 0.15 -0.47 -0.04 1.21 0.88 2k3mA14 ILE 55 HG23 0.06 -0.05 -0.10 -0.04 0.93 0.80 2k3mA14 ILE 55 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.76 2k3mA14 GLY 56 H 0.10 0.17 0.10 -0.55 8.43 8.25 2k3mA14 GLY 56 HA2 0.11 -0.01 0.27 -0.51 4.01 3.87 2k3mA14 GLY 56 HA3 -0.06 0.25 0.81 -0.51 4.01 4.50 2k3mA14 ASP 57 H 0.01 0.01 -0.13 -0.55 8.40 7.74 2k3mA14 ASP 57 HA -0.58 0.10 0.51 -0.75 4.63 3.91 2k3mA14 ASP 57 HB2 0.12 -0.04 0.17 -0.04 2.71 2.91 2k3mA14 ASP 57 HB3 0.21 0.18 0.06 -0.04 2.70 3.11 2k3mA14 TRP 58 H 0.21 0.24 0.18 -0.55 7.97 8.05 2k3mA14 TRP 58 HA 0.01 0.20 0.63 -0.75 4.62 4.71 2k3mA14 TRP 58 HB2 0.00 0.08 0.08 -0.04 3.23 3.36 2k3mA14 TRP 58 HB3 0.05 -0.27 0.12 -0.04 3.23 3.08 2k3mA14 TRP 58 HD1 -0.05 -0.07 -0.69 -0.04 7.22 6.37 2k3mA14 TRP 58 HE1 -0.02 0.01 -0.08 -0.04 10.20 10.07 2k3mA14 TRP 58 HE3 0.05 -0.13 0.04 -0.04 7.59 7.50 2k3mA14 TRP 58 HZ2 0.00 0.03 -0.02 -0.04 7.44 7.41 2k3mA14 TRP 58 HZ3 0.02 0.02 0.00 -0.04 7.13 7.13 2k3mA14 TRP 58 HH2 0.01 0.03 -0.01 -0.04 7.19 7.18 2k3mA14 ARG 59 H 0.14 0.11 0.17 -0.55 8.46 8.32 2k3mA14 ARG 59 HA 0.12 0.26 0.63 -0.75 4.34 4.60 2k3mA14 ARG 59 HB2 0.08 -0.08 0.16 -0.04 1.90 2.02 2k3mA14 ARG 59 HB3 0.06 0.09 0.07 -0.04 1.80 1.98 2k3mA14 ARG 59 HG2 -0.07 0.06 0.05 -0.04 1.67 1.68 2k3mA14 ARG 59 HG3 -0.03 0.10 0.00 -0.04 1.67 1.70 2k3mA14 ARG 59 HD2 -0.34 -0.01 0.15 -0.04 3.22 2.98 2k3mA14 ARG 59 HD3 -0.18 -0.12 0.18 -0.04 3.22 3.06 2k3mA14 TYR 60 H 0.31 0.09 0.15 -0.55 8.29 8.29 2k3mA14 TYR 60 HA 0.10 0.23 0.70 -0.75 4.56 4.84 2k3mA14 TYR 60 HB2 0.07 0.04 0.09 -0.04 3.06 3.22 2k3mA14 TYR 60 HB3 0.14 0.01 0.06 -0.04 2.98 3.14 2k3mA14 TYR 60 HD2 0.05 0.01 -0.01 -0.04 7.15 7.16 2k3mA14 TYR 60 HE2 0.02 0.03 0.02 -0.04 6.85 6.88 2k3mA14 GLU 61 H 0.34 0.02 -0.22 -0.55 8.60 8.20 2k3mA14 GLU 61 HA 0.10 0.15 0.53 -0.75 4.29 4.32 2k3mA14 GLU 61 HB2 0.31 -0.04 0.07 -0.04 2.09 2.39 2k3mA14 GLU 61 HB3 0.11 0.09 -0.08 -0.04 1.99 2.07 2k3mA14 GLU 61 HG2 0.07 -0.09 0.09 -0.04 2.34 2.37 2k3mA14 GLU 61 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 2k3mA14 VAL 62 H 0.14 0.18 -0.59 -0.55 8.24 7.41 2k3mA14 VAL 62 HA 0.25 0.06 0.30 -0.75 4.13 3.98 2k3mA14 VAL 62 HB 0.10 0.07 -0.03 -0.04 2.12 2.22 2k3mA14 VAL 62 HG13 0.25 0.00 -0.00 -0.04 0.97 1.18 2k3mA14 VAL 62 HG23 0.02 0.00 -0.03 -0.04 0.95 0.90 2k3mA14 ALA 63 H -0.06 0.17 -0.28 -0.55 8.40 7.68 2k3mA14 ALA 63 HA -0.02 0.16 0.29 -0.75 4.34 4.01 2k3mA14 ALA 63 HB3 -0.09 0.02 0.01 -0.04 1.41 1.30 2k3mA14 HIS 64 H -0.01 0.08 -0.26 -0.55 8.41 7.68 2k3mA14 HIS 64 HA -0.04 0.03 0.30 -0.75 4.63 4.17 2k3mA14 HIS 64 HB2 -0.06 0.03 0.15 -0.04 3.26 3.34 2k3mA14 HIS 64 HB3 -0.03 -0.06 0.17 -0.04 3.20 3.24 2k3mA14 HIS 64 HD2 0.01 0.00 0.02 -0.04 6.97 6.96 2k3mA14 HIS 64 HE1 -0.02 -0.00 -0.04 -0.04 7.75 7.65 2k3mA14 ASP 65 H 0.08 0.90 0.01 -0.55 8.40 8.84 2k3mA14 ASP 65 HA -0.07 0.02 0.52 -0.75 4.63 4.35 2k3mA14 ASP 65 HB2 0.05 0.06 0.06 -0.04 2.71 2.84 2k3mA14 ASP 65 HB3 0.02 0.02 0.02 -0.04 2.70 2.73 2k3mA14 GLY 66 H 0.09 0.71 0.11 -0.55 8.43 8.79 2k3mA14 GLY 66 HA2 0.05 0.01 0.41 -0.51 4.01 3.97 2k3mA14 GLY 66 HA3 0.05 0.05 0.46 -0.51 4.01 4.07 2k3mA14 ARG 67 H -0.04 0.36 -1.72 -0.55 8.46 6.51 2k3mA14 ARG 67 HA -0.05 0.01 0.48 -0.75 4.34 4.04 2k3mA14 ARG 67 HB2 -0.11 0.32 0.11 -0.04 1.90 2.18 2k3mA14 ARG 67 HB3 -0.06 -0.51 0.20 -0.04 1.80 1.38 2k3mA14 ARG 67 HG2 -0.04 -0.04 0.00 -0.04 1.67 1.56 2k3mA14 ARG 67 HG3 -0.10 0.04 0.13 -0.04 1.67 1.70 2k3mA14 ARG 67 HD2 -0.07 -0.11 0.10 -0.04 3.22 3.10 2k3mA14 ARG 67 HD3 -0.03 -0.06 0.08 -0.04 3.22 3.17 2k3mA14 LEU 68 H -0.06 0.05 -1.25 -0.55 8.37 6.57 2k3mA14 LEU 68 HA -0.12 0.05 0.07 -0.75 4.35 3.59 2k3mA14 LEU 68 HB2 -0.13 0.05 -0.03 -0.04 1.64 1.49 2k3mA14 LEU 68 HB3 -0.34 0.04 -0.08 -0.04 1.64 1.23 2k3mA14 LEU 68 HG -0.03 0.01 0.02 -0.04 1.64 1.60 2k3mA14 LEU 68 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.87 2k3mA14 LEU 68 HD23 -0.06 0.01 0.03 -0.04 0.89 0.82 2k3mA14 LEU 69 H -0.11 0.02 -1.11 -0.55 8.37 6.62 2k3mA14 LEU 69 HA -0.12 0.08 0.42 -0.75 4.35 3.98 2k3mA14 LEU 69 HB2 -0.05 -0.06 0.13 -0.04 1.64 1.62 2k3mA14 LEU 69 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.61 2k3mA14 LEU 69 HG -0.05 0.04 0.04 -0.04 1.64 1.62 2k3mA14 LEU 69 HD13 -0.10 0.02 -0.05 -0.04 0.93 0.77 2k3mA14 LEU 69 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 2k3mA14 ALA 70 H -0.03 0.07 0.12 -0.55 8.40 8.02 2k3mA14 ALA 70 HA 0.03 0.13 0.65 -0.75 4.34 4.39 2k3mA14 ALA 70 HB3 -0.01 -0.02 0.16 -0.04 1.41 1.51 2k3mA14 ALA 71 H -0.03 0.11 0.09 -0.55 8.40 8.02 2k3mA14 ALA 71 HA -0.01 -0.05 0.26 -0.75 4.34 3.79 2k3mA14 ALA 71 HB3 -0.08 -0.00 0.00 -0.04 1.41 1.29 2k3mA14 HIS 72 H 0.09 0.46 -1.73 -0.55 8.41 6.68 2k3mA14 HIS 72 HA -0.00 -0.02 0.37 -0.75 4.63 4.22 2k3mA14 HIS 72 HB2 -0.01 0.34 0.17 -0.04 3.26 3.72 2k3mA14 HIS 72 HB3 -0.00 -0.26 0.17 -0.04 3.20 3.06 2k3mA14 HIS 72 HD2 -0.01 -0.01 0.16 -0.04 6.97 7.07 2k3mA14 HIS 72 HE1 -0.01 -0.14 -0.03 -0.04 7.75 7.52 2k3mA14 MET 73 H 0.10 0.16 -0.07 -0.55 8.47 8.10 2k3mA14 MET 73 HA 0.08 0.09 0.49 -0.75 4.52 4.43 2k3mA14 MET 73 HB2 0.02 -0.01 -0.01 -0.04 2.15 2.12 2k3mA14 MET 73 HB3 0.00 0.05 0.05 -0.04 2.03 2.09 2k3mA14 MET 73 HG2 0.02 0.01 -0.19 -0.04 2.63 2.42 2k3mA14 MET 73 HG3 0.00 0.02 -0.03 -0.04 2.56 2.51 2k3mA14 MET 73 HE3 0.01 0.02 0.01 -0.04 2.10 2.09 2k3mA14 VAL 74 H 0.03 0.02 -0.16 -0.55 8.24 7.59 2k3mA14 VAL 74 HA 0.01 -0.01 0.35 -0.75 4.13 3.74 2k3mA14 VAL 74 HB -0.02 0.11 0.17 -0.04 2.12 2.35 2k3mA14 VAL 74 HG13 -0.04 -0.02 -0.06 -0.04 0.97 0.81 2k3mA14 VAL 74 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.94 2k3mA14 ASN 75 H 0.03 0.81 -0.30 -0.55 8.53 8.53 2k3mA14 ASN 75 HA 0.01 -0.11 0.35 -0.75 4.76 4.25 2k3mA14 ASN 75 HB2 0.04 0.20 0.08 -0.04 2.88 3.16 2k3mA14 ASN 75 HB3 0.07 0.08 0.02 -0.04 2.79 2.92 2k3mA14 ASN 75 HD21 0.06 -0.03 -0.00 -0.04 7.03 7.01 2k3mA14 ASN 75 HD22 0.06 0.05 -0.02 -0.04 7.74 7.78 2k3mA14 GLY 76 H 0.06 0.25 -1.93 -0.55 8.43 6.27 2k3mA14 GLY 76 HA2 0.16 -0.00 0.34 -0.51 4.01 4.00 2k3mA14 GLY 76 HA3 0.10 0.04 0.32 -0.51 4.01 3.96 2k3mA14 ILE 77 H 0.02 0.51 -0.39 -0.55 8.25 7.84 2k3mA14 ILE 77 HA 0.01 0.10 0.59 -0.75 4.18 4.13 2k3mA14 ILE 77 HB -0.02 -0.02 -0.09 -0.04 1.89 1.71 2k3mA14 ILE 77 HG12 -0.01 0.25 -0.04 -0.04 1.49 1.65 2k3mA14 ILE 77 HG13 -0.02 -0.22 0.02 -0.04 1.21 0.95 2k3mA14 ILE 77 HG23 -0.00 0.02 -0.02 -0.04 0.93 0.89 2k3mA14 ILE 77 HD13 -0.05 0.01 -0.06 -0.04 0.88 0.73 2k3mA14 VAL 78 H -0.01 0.12 0.04 -0.55 8.24 7.84 2k3mA14 VAL 78 HA -0.05 -0.04 0.37 -0.75 4.13 3.65 2k3mA14 VAL 78 HB 0.02 0.22 0.14 -0.04 2.12 2.46 2k3mA14 VAL 78 HG13 -0.02 -0.00 -0.01 -0.04 0.97 0.89 2k3mA14 VAL 78 HG23 -0.02 -0.01 0.12 -0.04 0.95 0.99 2k3mA14 ILE 79 H 0.05 0.25 -1.01 -0.55 8.25 6.99 2k3mA14 ILE 79 HA 0.02 0.06 0.73 -0.75 4.18 4.23 2k3mA14 ILE 79 HB 0.11 -0.07 0.05 -0.04 1.89 1.94 2k3mA14 ILE 79 HG12 0.13 0.02 0.01 -0.04 1.49 1.62 2k3mA14 ILE 79 HG13 0.11 0.14 -0.02 -0.04 1.21 1.40 2k3mA14 ILE 79 HG23 0.18 0.03 -0.08 -0.04 0.93 1.02 2k3mA14 ILE 79 HD13 0.34 -0.02 -0.02 -0.04 0.88 1.14 2k3mA14 ALA 80 H 0.02 0.25 0.16 -0.55 8.40 8.29 2k3mA14 ALA 80 HA -0.01 0.04 0.65 -0.75 4.34 4.27 2k3mA14 ALA 80 HB3 0.02 0.03 0.17 -0.04 1.41 1.59 2k3mA14 GLU 81 H -0.03 0.56 -0.20 -0.55 8.60 8.38 2k3mA14 GLU 81 HA -0.03 0.13 0.62 -0.75 4.29 4.25 2k3mA14 GLU 81 HB2 -0.08 -0.02 0.07 -0.04 2.09 2.02 2k3mA14 GLU 81 HB3 -0.08 -0.01 -0.04 -0.04 1.99 1.82 2k3mA14 GLU 81 HG2 -0.04 0.03 -0.11 -0.04 2.34 2.17 2k3mA14 GLU 81 HG3 -0.05 -0.07 -0.32 -0.04 2.34 1.86 2k3mA14 ASP 82 H -0.05 0.27 0.02 -0.55 8.40 8.08 2k3mA14 ASP 82 HA -0.03 0.11 0.48 -0.75 4.63 4.43 2k3mA14 ASP 82 HB2 -0.03 -0.05 0.10 -0.04 2.71 2.69 2k3mA14 ASP 82 HB3 -0.05 0.01 0.10 -0.04 2.70 2.72 2k3mA14 ALA 83 H -0.04 0.19 -0.61 -0.55 8.40 7.39 2k3mA14 ALA 83 HA -0.07 -0.04 0.37 -0.75 4.34 3.84 2k3mA14 ALA 83 HB3 -0.05 0.01 0.02 -0.04 1.41 1.36 2k3mA14 LEU 84 H -0.03 0.23 -0.49 -0.55 8.37 7.53 2k3mA14 LEU 84 HA -0.02 0.02 0.27 -0.75 4.35 3.86 2k3mA14 LEU 84 HB2 -0.02 0.05 0.08 -0.04 1.64 1.71 2k3mA14 LEU 84 HB3 -0.01 0.00 0.04 -0.04 1.64 1.63 2k3mA14 LEU 84 HG -0.01 0.00 0.06 -0.04 1.64 1.65 2k3mA14 LEU 84 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 2k3mA14 LEU 84 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.70 2k3mA14 ILE 85 H -0.02 0.69 -0.28 -0.55 8.25 8.09 2k3mA14 ILE 85 HA -0.01 0.15 0.81 -0.75 4.18 4.37 2k3mA14 ILE 85 HB -0.01 -0.02 0.03 -0.04 1.89 1.86 2k3mA14 ILE 85 HG12 -0.02 0.18 0.10 -0.04 1.49 1.71 2k3mA14 ILE 85 HG13 -0.02 0.03 -0.15 -0.04 1.21 1.02 2k3mA14 ILE 85 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.85 2k3mA14 ILE 85 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 2k3mA14 ALA 86 H -0.04 0.15 -0.09 -0.55 8.40 7.87 2k3mA14 ALA 86 HA -0.04 0.05 0.40 -0.75 4.34 3.99 2k3mA14 ALA 86 HB3 -0.08 0.00 -0.01 -0.04 1.41 1.28 2k3mA14 GLU 87 H -0.07 0.64 0.10 -0.55 8.60 8.72 2k3mA14 GLU 87 HA -0.08 0.07 0.49 -0.75 4.29 4.01 2k3mA14 GLU 87 HB2 -0.11 -0.04 0.07 -0.04 2.09 1.96 2k3mA14 GLU 87 HB3 -0.06 0.04 -0.02 -0.04 1.99 1.91 2k3mA14 GLU 87 HG2 -0.05 -0.02 0.13 -0.04 2.34 2.36 2k3mA14 GLU 87 HG3 -0.12 -0.02 0.04 -0.04 2.34 2.20 2k3mA14 ALA 88 H -0.02 0.38 -1.10 -0.55 8.40 7.11 2k3mA14 ALA 88 HA -0.01 0.12 0.83 -0.75 4.34 4.52 2k3mA14 ALA 88 HB3 -0.01 0.07 0.09 -0.04 1.41 1.52 2k3mA14 VAL 89 H -0.00 0.15 0.00 -0.55 8.24 7.84 2k3mA14 VAL 89 HA 0.03 0.11 0.82 -0.75 4.13 4.33 2k3mA14 VAL 89 HB 0.05 -0.06 0.20 -0.04 2.12 2.27 2k3mA14 VAL 89 HG13 0.00 0.07 0.02 -0.04 0.97 1.02 2k3mA14 VAL 89 HG23 0.01 0.09 0.18 -0.04 0.95 1.19 2k3mA14 GLY 90 H 0.01 0.23 -0.53 -0.55 8.43 7.59 2k3mA14 GLY 90 HA2 0.04 0.13 0.46 -0.51 4.01 4.14 2k3mA14 GLY 90 HA3 -0.04 0.08 0.23 -0.51 4.01 3.77 2k3mA14 PRO 91 HA -0.08 0.02 0.35 -0.51 4.44 4.23 2k3mA14 PRO 91 HB2 -0.01 0.07 -0.05 -0.04 2.28 2.25 2k3mA14 PRO 91 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 2k3mA14 PRO 91 HG2 -0.01 0.12 0.08 -0.04 2.03 2.18 2k3mA14 PRO 91 HG3 -0.02 0.04 0.08 -0.04 2.03 2.08 2k3mA14 PRO 91 HD2 0.00 0.17 -0.01 -0.04 3.68 3.80 2k3mA14 PRO 91 HD3 -0.02 0.12 0.09 -0.04 3.65 3.80 2k3mA14 HIS 92 H -0.01 0.20 -1.52 -0.55 8.41 6.53 2k3mA14 HIS 92 HA -0.00 -0.04 0.32 -0.75 4.63 4.15 2k3mA14 HIS 92 HB2 0.00 -0.08 0.11 -0.04 3.26 3.25 2k3mA14 HIS 92 HB3 -0.01 0.29 0.14 -0.04 3.20 3.59 2k3mA14 HIS 92 HD2 -0.01 0.17 0.11 -0.04 6.97 7.19 2k3mA14 HIS 92 HE1 0.04 -0.07 -0.13 -0.04 7.75 7.54 2k3mA14 LEU 93 H -0.49 0.64 -0.45 -0.55 8.37 7.53 2k3mA14 LEU 93 HA -0.17 0.05 0.34 -0.75 4.35 3.81 2k3mA14 LEU 93 HB2 -0.11 -0.01 -0.08 -0.04 1.64 1.41 2k3mA14 LEU 93 HB3 -0.35 0.06 0.04 -0.04 1.64 1.36 2k3mA14 LEU 93 HG -0.18 -0.14 0.06 -0.04 1.64 1.34 2k3mA14 LEU 93 HD13 -0.06 0.02 -0.08 -0.04 0.93 0.77 2k3mA14 LEU 93 HD23 -0.13 0.02 -0.08 -0.04 0.89 0.65 2k3mA14 ALA 94 H -0.09 0.14 -0.03 -0.55 8.40 7.87 2k3mA14 ALA 94 HA -0.02 0.04 0.37 -0.75 4.34 3.97 2k3mA14 ALA 94 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 2k3mA14 ARG 95 H -0.01 0.52 -0.09 -0.55 8.46 8.33 2k3mA14 ARG 95 HA 0.01 0.02 0.42 -0.75 4.34 4.04 2k3mA14 ARG 95 HB2 0.04 0.01 0.10 -0.04 1.90 2.01 2k3mA14 ARG 95 HB3 0.03 -0.02 0.03 -0.04 1.80 1.79 2k3mA14 ARG 95 HG2 0.01 -0.03 0.03 -0.04 1.67 1.64 2k3mA14 ARG 95 HG3 0.00 0.02 0.02 -0.04 1.67 1.68 2k3mA14 ARG 95 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.18 2k3mA14 ARG 95 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 2k3mA14 ALA 96 H 0.08 0.90 -0.05 -0.55 8.40 8.79 2k3mA14 ALA 96 HA 0.06 -0.05 0.37 -0.75 4.34 3.96 2k3mA14 ALA 96 HB3 0.16 -0.02 0.13 -0.04 1.41 1.64 2k3mA14 LEU 97 H 0.03 0.32 -1.26 -0.55 8.37 6.91 2k3mA14 LEU 97 HA 0.02 0.01 0.39 -0.75 4.35 4.02 2k3mA14 LEU 97 HB2 0.01 0.25 0.24 -0.04 1.64 2.10 2k3mA14 LEU 97 HB3 0.02 -0.14 0.07 -0.04 1.64 1.55 2k3mA14 LEU 97 HG 0.04 -0.10 -0.17 -0.04 1.64 1.37 2k3mA14 LEU 97 HD13 0.00 -0.00 0.06 -0.04 0.93 0.95 2k3mA14 LEU 97 HD23 0.02 -0.02 0.00 -0.04 0.89 0.86 2k3mA14 GLY 98 H 0.04 0.12 0.02 -0.55 8.43 8.06 2k3mA14 GLY 98 HA2 0.05 -0.06 0.51 -0.51 4.01 4.00 2k3mA14 GLY 98 HA3 0.03 0.02 0.46 -0.51 4.01 4.01 2k3mA14 GLN 99 H 0.06 0.75 -0.79 -0.55 8.47 7.94 2k3mA14 GLN 99 HA 0.05 -0.04 0.34 -0.75 4.36 3.96 2k3mA14 GLN 99 HB2 0.10 0.07 -0.15 -0.04 2.15 2.12 2k3mA14 GLN 99 HB3 0.09 -0.01 -0.16 -0.04 2.02 1.90 2k3mA14 GLN 99 HG2 0.23 0.03 -0.06 -0.04 2.40 2.56 2k3mA14 GLN 99 HG3 0.10 -0.03 -0.00 -0.04 2.39 2.42 2k3mA14 GLN 99 HE21 0.03 -0.01 -0.05 -0.04 6.97 6.90 2k3mA14 GLN 99 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 2k3mA14 ILE 100 H 0.07 1.36 -0.40 -0.55 8.25 8.72 2k3mA14 ILE 100 HA 0.08 0.03 0.39 -0.75 4.18 3.93 2k3mA14 ILE 100 HB 0.05 0.06 0.16 -0.04 1.89 2.12 2k3mA14 ILE 100 HG12 -0.01 -0.01 -0.01 -0.04 1.49 1.41 2k3mA14 ILE 100 HG13 0.09 -0.05 0.04 -0.04 1.21 1.24 2k3mA14 ILE 100 HG23 0.16 -0.06 -0.09 -0.04 0.93 0.91 2k3mA14 ILE 100 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.81 2k3mA14 VAL 101 H 0.11 0.35 -0.09 -0.55 8.24 8.05 2k3mA14 VAL 101 HA -0.06 0.08 0.28 -0.75 4.13 3.67 2k3mA14 VAL 101 HB 0.04 0.03 0.15 -0.04 2.12 2.29 2k3mA14 VAL 101 HG13 -0.02 0.03 -0.03 -0.04 0.97 0.90 2k3mA14 VAL 101 HG23 -0.20 -0.01 -0.08 -0.04 0.95 0.62 2k3mA14 CYS 102 H 0.01 0.39 -0.13 -0.55 8.50 8.22 2k3mA14 CYS 102 HA -0.02 -0.15 0.34 -0.75 4.58 3.99 2k3mA14 CYS 102 HB2 0.01 -0.02 0.11 -0.04 2.97 3.03 2k3mA14 CYS 102 HB3 0.03 0.28 0.04 -0.04 2.97 3.28 2k3mA14 ARG 103 H 0.06 0.26 -1.24 -0.55 8.46 6.99 2k3mA14 ARG 103 HA 0.04 0.09 0.78 -0.75 4.34 4.49 2k3mA14 ARG 103 HB2 0.05 -0.05 0.05 -0.04 1.90 1.91 2k3mA14 ARG 103 HB3 0.09 0.12 0.21 -0.04 1.80 2.18 2k3mA14 ARG 103 HG2 0.06 -0.08 -0.02 -0.04 1.67 1.59 2k3mA14 ARG 103 HG3 0.12 0.04 -0.22 -0.04 1.67 1.58 2k3mA14 ARG 103 HD2 0.05 0.01 0.11 -0.04 3.22 3.35 2k3mA14 ARG 103 HD3 0.04 -0.04 -0.01 -0.04 3.22 3.17 2k3mA14 TYR 104 H 0.15 0.62 0.28 -0.55 8.29 8.79 2k3mA14 TYR 104 HA 0.00 0.14 0.80 -0.75 4.56 4.75 2k3mA14 TYR 104 HB2 0.00 -0.02 0.12 -0.04 3.06 3.12 2k3mA14 TYR 104 HB3 0.00 0.00 0.07 -0.04 2.98 3.02 2k3mA14 TYR 104 HD2 0.00 0.05 -0.12 -0.04 7.15 7.05 2k3mA14 TYR 104 HE2 0.00 -0.04 -0.03 -0.04 6.85 6.74 2k3mA14 GLY 105 H -0.10 -0.03 -0.25 -0.55 8.43 7.50 2k3mA14 GLY 105 HA2 -0.23 0.09 0.40 -0.51 4.01 3.76 2k3mA14 GLY 105 HA3 -0.40 -0.05 0.26 -0.51 4.01 3.31 2k3mA14 ALA 106 H -0.07 0.20 -0.10 -0.55 8.40 7.88 2k3mA14 ALA 106 HA -0.04 -0.12 0.32 -0.75 4.34 3.74 2k3mA14 ALA 106 HB3 -0.02 0.04 0.25 -0.04 1.41 1.64 2k3mA14 THR 107 H -0.06 0.19 0.34 -0.55 8.28 8.20 2k3mA14 THR 107 HA -0.03 0.13 0.70 -0.75 4.39 4.43 2k3mA14 THR 107 HB -0.06 0.12 0.15 -0.04 4.32 4.49 2k3mA14 THR 107 HG23 -0.05 -0.03 -0.04 -0.04 1.22 1.06 2k3mA14 VAL 108 H -0.03 -0.05 -0.29 -0.55 8.24 7.31 2k3mA14 VAL 108 HA -0.02 0.17 0.66 -0.75 4.13 4.19 2k3mA14 VAL 108 HB -0.02 -0.05 0.09 -0.04 2.12 2.10 2k3mA14 VAL 108 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 2k3mA14 VAL 108 HG23 -0.02 0.00 -0.02 -0.04 0.95 0.87 2k3mA14 ILE 109 H -0.02 0.08 -0.03 -0.55 8.25 7.73 2k3mA14 ILE 109 HA -0.01 0.04 0.38 -0.75 4.18 3.83 2k3mA14 ILE 109 HB -0.02 0.02 0.03 -0.04 1.89 1.88 2k3mA14 ILE 109 HG12 -0.02 0.10 -0.20 -0.04 1.49 1.33 2k3mA14 ILE 109 HG13 -0.02 -0.05 -0.23 -0.04 1.21 0.86 2k3mA14 ILE 109 HG23 -0.02 0.02 0.08 -0.04 0.93 0.97 2k3mA14 ILE 109 HD13 -0.03 0.02 -0.03 -0.04 0.88 0.79 2k3mA14 PRO 110 HA -0.01 0.06 0.29 -0.51 4.44 4.26 2k3mA14 PRO 110 HB2 -0.01 0.03 -0.08 -0.04 2.28 2.17 2k3mA14 PRO 110 HB3 -0.01 0.04 0.06 -0.04 2.02 2.06 2k3mA14 PRO 110 HG2 -0.02 0.01 -0.07 -0.04 2.03 1.91 2k3mA14 PRO 110 HG3 -0.02 0.18 0.13 -0.04 2.03 2.27 2k3mA14 PRO 110 HD2 -0.02 -0.25 -0.49 -0.04 3.68 2.87 2k3mA14 PRO 110 HD3 -0.02 0.17 0.11 -0.04 3.65 3.87 2k3mA14 ASN 111 H -0.01 0.24 -0.36 -0.55 8.53 7.86 2k3mA14 ASN 111 HA -0.01 0.08 0.45 -0.75 4.76 4.53 2k3mA14 ASN 111 HB2 -0.01 0.05 0.10 -0.04 2.88 2.97 2k3mA14 ASN 111 HB3 -0.01 0.03 0.17 -0.04 2.79 2.94 2k3mA14 ASN 111 HD21 -0.01 0.01 0.01 -0.04 7.03 7.01 2k3mA14 ASN 111 HD22 -0.00 0.00 -0.05 -0.04 7.74 7.65 2k3mA14 ILE 112 H -0.01 0.31 0.02 -0.55 8.25 8.02 2k3mA14 ILE 112 HA 0.00 0.03 0.36 -0.75 4.18 3.82 2k3mA14 ILE 112 HB -0.00 0.07 0.03 -0.04 1.89 1.95 2k3mA14 ILE 112 HG12 -0.01 0.22 0.15 -0.04 1.49 1.81 2k3mA14 ILE 112 HG13 -0.00 -0.05 -0.02 -0.04 1.21 1.09 2k3mA14 ILE 112 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.84 2k3mA14 ILE 112 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.86 2k3mA14 ASN 113 H -0.01 0.46 -0.47 -0.55 8.53 7.97 2k3mA14 ASN 113 HA -0.01 -0.09 0.31 -0.75 4.76 4.22 2k3mA14 ASN 113 HB2 -0.01 -0.10 -0.10 -0.04 2.88 2.63 2k3mA14 ASN 113 HB3 -0.01 0.13 0.14 -0.04 2.79 3.01 2k3mA14 ASN 113 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.88 2k3mA14 ASN 113 HD22 -0.01 0.01 -0.08 -0.04 7.74 7.61 2k3mA14 ALA 114 H -0.01 0.57 -0.13 -0.55 8.40 8.29 2k3mA14 ALA 114 HA -0.01 -0.01 0.37 -0.75 4.34 3.94 2k3mA14 ALA 114 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 2k3mA14 ALA 115 H -0.00 0.29 -0.36 -0.55 8.40 7.79 2k3mA14 ALA 115 HA -0.00 0.05 0.55 -0.75 4.34 4.19 2k3mA14 ALA 115 HB3 0.01 -0.02 0.11 -0.04 1.41 1.46 2k3mA14 ILE 116 H 0.01 0.67 0.14 -0.55 8.25 8.52 2k3mA14 ILE 116 HA 0.01 0.01 0.34 -0.75 4.18 3.78 2k3mA14 ILE 116 HB 0.01 0.07 0.00 -0.04 1.89 1.92 2k3mA14 ILE 116 HG12 0.02 0.01 -0.03 -0.04 1.49 1.44 2k3mA14 ILE 116 HG13 0.02 -0.06 0.02 -0.04 1.21 1.15 2k3mA14 ILE 116 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.71 2k3mA14 ILE 116 HD13 0.05 0.02 0.03 -0.04 0.88 0.94 2k3mA14 GLU 117 H -0.00 0.47 -0.24 -0.55 8.60 8.28 2k3mA14 GLU 117 HA -0.01 -0.18 0.14 -0.75 4.29 3.50 2k3mA14 GLU 117 HB2 -0.01 0.16 0.08 -0.04 2.09 2.29 2k3mA14 GLU 117 HB3 -0.01 -0.00 -0.09 -0.04 1.99 1.85 2k3mA14 GLU 117 HG2 -0.01 -0.12 -0.08 -0.04 2.34 2.09 2k3mA14 GLU 117 HG3 -0.01 0.07 -0.02 -0.04 2.34 2.34 2k3mA14 VAL 118 H -0.00 0.32 -0.42 -0.55 8.24 7.58 2k3mA14 VAL 118 HA -0.01 -0.04 0.29 -0.75 4.13 3.62 2k3mA14 VAL 118 HB -0.00 0.14 0.19 -0.04 2.12 2.41 2k3mA14 VAL 118 HG13 -0.01 -0.04 -0.08 -0.04 0.97 0.80 2k3mA14 VAL 118 HG23 -0.00 -0.02 0.09 -0.04 0.95 0.97 2k3mA14 LEU 119 H -0.00 0.61 -0.05 -0.55 8.37 8.38 2k3mA14 LEU 119 HA -0.01 -0.07 0.34 -0.75 4.35 3.85 2k3mA14 LEU 119 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.61 2k3mA14 LEU 119 HB3 -0.01 -0.16 0.19 -0.04 1.64 1.62 2k3mA14 LEU 119 HG -0.05 -0.01 -0.03 -0.04 1.64 1.51 2k3mA14 LEU 119 HD13 -0.06 -0.00 -0.12 -0.04 0.93 0.71 2k3mA14 LEU 119 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 2k3mA14 GLY 120 H -0.00 0.24 0.04 -0.55 8.43 8.16 2k3mA14 GLY 120 HA2 0.03 0.01 0.42 -0.51 4.01 3.96 2k3mA14 GLY 120 HA3 0.03 -0.18 0.32 -0.51 4.01 3.67 2k3mA14 THR 121 H 0.01 -0.03 0.05 -0.55 8.28 7.75 2k3mA14 THR 121 HA -0.01 0.24 0.37 -0.75 4.39 4.24 2k3mA14 THR 121 HB -0.02 -0.10 -0.18 -0.04 4.32 3.97 2k3mA14 THR 121 HG23 -0.04 -0.08 -0.04 -0.04 1.22 1.02 2k3mA14 GLY 122 H -0.01 0.15 0.00 -0.55 8.43 8.03 2k3mA14 GLY 122 HA2 -0.02 0.00 0.26 -0.51 4.01 3.74 2k3mA14 GLY 122 HA3 -0.02 0.22 0.76 -0.51 4.01 4.45 2k3mA14 THR 123 H -0.07 0.07 -0.52 -0.55 8.28 7.21 2k3mA14 THR 123 HA -0.10 0.04 0.36 -0.75 4.39 3.93 2k3mA14 THR 123 HB -0.13 0.03 0.06 -0.04 4.32 4.24 2k3mA14 THR 123 HG23 -0.47 -0.00 0.05 -0.04 1.22 0.75 2k3mA14 ASP 124 H -0.05 0.41 0.63 -0.55 8.40 8.84 2k3mA14 ASP 124 HA 0.00 0.05 0.43 -0.75 4.63 4.36 2k3mA14 ASP 124 HB2 -0.01 0.01 -0.27 -0.04 2.71 2.40 2k3mA14 ASP 124 HB3 0.01 -0.06 0.01 -0.04 2.70 2.63 2k3mA14 TYR 125 H 0.07 0.29 0.17 -0.55 8.29 8.27 2k3mA14 TYR 125 HA -0.03 0.16 0.77 -0.75 4.56 4.70 2k3mA14 TYR 125 HB2 -0.01 0.06 -0.03 -0.04 3.06 3.04 2k3mA14 TYR 125 HB3 0.00 -0.01 0.03 -0.04 2.98 2.96 2k3mA14 TYR 125 HD2 0.02 0.02 -0.03 -0.04 7.15 7.12 2k3mA14 TYR 125 HE2 0.07 0.01 -0.08 -0.04 6.85 6.80 2k3mA14 ARG 126 H -0.68 0.30 0.16 -0.55 8.46 7.69 2k3mA14 ARG 126 HA -0.78 0.10 0.69 -0.75 4.34 3.60 2k3mA14 ARG 126 HB2 -0.37 0.03 -0.04 -0.04 1.90 1.47 2k3mA14 ARG 126 HB3 -0.68 -0.05 -0.03 -0.04 1.80 0.99 2k3mA14 ARG 126 HG2 -0.26 0.11 -0.54 -0.04 1.67 0.94 2k3mA14 ARG 126 HG3 -0.24 -0.00 -0.14 -0.04 1.67 1.25 2k3mA14 ARG 126 HD2 -0.60 -0.06 0.11 -0.04 3.22 2.64 2k3mA14 ARG 126 HD3 -0.20 0.04 -0.00 -0.04 3.22 3.02 2k3mA14 PHE 127 H -1.47 0.13 0.03 -0.55 8.34 6.48 2k3mA14 PHE 127 HA -0.11 0.14 0.30 -0.75 4.62 4.20 2k3mA14 PHE 127 HB2 -0.01 0.03 0.06 -0.04 3.15 3.19 2k3mA14 PHE 127 HB3 -0.00 0.03 0.03 -0.04 3.06 3.08 2k3mA14 PHE 127 HD2 -0.04 0.02 0.01 -0.04 7.28 7.22 2k3mA14 PHE 127 HE2 -0.03 0.02 0.01 -0.04 7.38 7.34 2k3mA14 PHE 127 HZ -0.04 0.02 0.01 -0.04 7.32 7.27