============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 22 0.900 -10.048 -4.170 -5.058 -99.200 -91.000 TYR 23 0.840 -4.966 -2.768 -0.444 -99.200 -91.000 TYR 38 0.840 -1.998 -2.884 -12.760 -99.200 -91.000 HIS 44 0.900 1.554 -6.814 -10.659 -99.200 -91.000 HIS 50 0.900 4.499 -10.066 -13.549 -99.200 -91.000 PHE 55 1.000 10.027 -5.269 1.571 -99.200 -91.000 HIS 70 0.900 9.982 11.862 -4.749 -99.200 -91.000 PHE 82 1.000 0.503 10.482 -4.296 -99.200 -91.000 TYR 85 0.840 -0.321 3.295 7.877 -99.200 -91.000 TYR 86 0.840 4.455 8.578 6.510 -99.200 -91.000 HIS 91 0.900 6.736 1.707 -2.499 -99.200 -91.000 PHE 93 1.000 3.914 5.077 0.315 -99.200 -91.000 TYR 100 0.840 -2.866 -4.407 13.585 -99.200 -91.000 HIS 101 0.900 4.958 -2.170 9.827 -99.200 -91.000 PHE 116 1.000 -8.555 -7.632 13.800 -99.200 -91.000 PHE 117 1.000 -4.648 -10.699 20.820 -99.200 -91.000 HIS 118 0.900 2.940 -9.811 17.846 -99.200 -91.000 HIS 134 0.900 -4.142 -17.118 23.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2cA4 MET 1 HA 0.00 -0.08 0.18 -0.75 4.52 3.87 2k2cA4 MET 1 HB2 0.00 -0.00 0.11 -0.04 2.15 2.21 2k2cA4 MET 1 HB3 0.00 -0.03 -0.03 -0.04 2.03 1.93 2k2cA4 MET 1 HG2 0.00 0.01 0.03 -0.04 2.63 2.63 2k2cA4 MET 1 HG3 0.00 -0.00 0.01 -0.04 2.56 2.53 2k2cA4 MET 1 HE3 0.00 0.00 0.00 -0.04 2.10 2.06 2k2cA4 ALA 2 H 0.00 0.18 -0.02 -0.55 8.40 8.02 2k2cA4 ALA 2 HA 0.00 0.05 0.65 -0.75 4.34 4.29 2k2cA4 ALA 2 HB3 0.00 0.03 0.05 -0.04 1.41 1.46 2k2cA4 ALA 3 H 0.00 0.17 0.05 -0.55 8.40 8.08 2k2cA4 ALA 3 HA 0.00 0.13 0.50 -0.75 4.34 4.22 2k2cA4 ALA 3 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 2k2cA4 THR 4 H 0.00 -0.03 -0.27 -0.55 8.28 7.43 2k2cA4 THR 4 HA 0.00 0.05 0.59 -0.75 4.39 4.28 2k2cA4 THR 4 HB 0.00 0.01 0.08 -0.04 4.32 4.36 2k2cA4 THR 4 HG23 0.00 0.00 -0.09 -0.04 1.22 1.09 2k2cA4 ALA 5 H 0.00 0.27 0.23 -0.55 8.40 8.36 2k2cA4 ALA 5 HA 0.00 0.08 0.38 -0.75 4.34 4.04 2k2cA4 ALA 5 HB3 0.00 0.04 -0.08 -0.04 1.41 1.33 2k2cA4 ARG 6 H 0.00 0.25 0.01 -0.55 8.46 8.16 2k2cA4 ARG 6 HA 0.00 0.04 0.72 -0.75 4.34 4.35 2k2cA4 ARG 6 HB2 0.00 0.01 0.07 -0.04 1.90 1.95 2k2cA4 ARG 6 HB3 0.00 0.07 -0.10 -0.04 1.80 1.73 2k2cA4 ARG 6 HG2 0.00 0.03 0.13 -0.04 1.67 1.79 2k2cA4 ARG 6 HG3 0.00 0.02 0.00 -0.04 1.67 1.66 2k2cA4 ARG 6 HD2 0.00 0.02 -0.12 -0.04 3.22 3.08 2k2cA4 ARG 6 HD3 0.00 -0.09 0.03 -0.04 3.22 3.11 2k2cA4 GLU 7 H 0.00 0.05 0.12 -0.55 8.60 8.23 2k2cA4 GLU 7 HA 0.00 0.15 0.49 -0.75 4.29 4.18 2k2cA4 GLU 7 HB2 0.00 0.01 0.14 -0.04 2.09 2.21 2k2cA4 GLU 7 HB3 0.00 0.10 -0.10 -0.04 1.99 1.95 2k2cA4 GLU 7 HG2 0.00 -0.09 -0.20 -0.04 2.34 2.02 2k2cA4 GLU 7 HG3 0.00 0.01 -0.17 -0.04 2.34 2.14 2k2cA4 ASP 8 H 0.00 -0.07 0.13 -0.55 8.40 7.92 2k2cA4 ASP 8 HA 0.00 0.06 0.41 -0.75 4.63 4.35 2k2cA4 ASP 8 HB2 0.00 0.08 0.01 -0.04 2.71 2.76 2k2cA4 ASP 8 HB3 0.00 0.00 0.10 -0.04 2.70 2.77 2k2cA4 GLY 9 H 0.00 0.08 0.13 -0.55 8.43 8.10 2k2cA4 GLY 9 HA2 0.00 0.02 0.30 -0.51 4.01 3.83 2k2cA4 GLY 9 HA3 0.00 0.03 0.28 -0.51 4.01 3.81 2k2cA4 ALA 10 H 0.00 0.14 0.19 -0.55 8.40 8.18 2k2cA4 ALA 10 HA 0.00 0.11 0.50 -0.75 4.34 4.19 2k2cA4 ALA 10 HB3 0.00 0.01 0.10 -0.04 1.41 1.47 2k2cA4 THR 11 H 0.00 0.09 -0.05 -0.55 8.28 7.78 2k2cA4 THR 11 HA 0.00 0.18 0.80 -0.75 4.39 4.62 2k2cA4 THR 11 HB 0.00 -0.02 0.09 -0.04 4.32 4.35 2k2cA4 THR 11 HG23 0.00 0.00 -0.12 -0.04 1.22 1.06 2k2cA4 GLY 12 H 0.00 0.26 0.01 -0.55 8.43 8.16 2k2cA4 GLY 12 HA2 0.00 0.13 0.84 -0.51 4.01 4.47 2k2cA4 GLY 12 HA3 0.00 0.03 0.30 -0.51 4.01 3.84 2k2cA4 GLU 13 H 0.00 0.29 0.11 -0.55 8.60 8.45 2k2cA4 GLU 13 HA 0.00 0.14 0.70 -0.75 4.29 4.37 2k2cA4 GLU 13 HB2 0.00 0.00 -0.03 -0.04 2.09 2.02 2k2cA4 GLU 13 HB3 0.00 0.08 -0.20 -0.04 1.99 1.83 2k2cA4 GLU 13 HG2 0.00 -0.04 -0.20 -0.04 2.34 2.06 2k2cA4 GLU 13 HG3 0.00 -0.00 -0.13 -0.04 2.34 2.17 2k2cA4 GLU 14 H 0.00 0.31 0.13 -0.55 8.60 8.50 2k2cA4 GLU 14 HA 0.00 0.05 0.36 -0.75 4.29 3.94 2k2cA4 GLU 14 HB2 0.00 -0.09 0.08 -0.04 2.09 2.04 2k2cA4 GLU 14 HB3 0.00 0.17 0.17 -0.04 1.99 2.29 2k2cA4 GLU 14 HG2 0.00 0.04 -0.06 -0.04 2.34 2.28 2k2cA4 GLU 14 HG3 0.00 -0.04 -0.14 -0.04 2.34 2.12 2k2cA4 ARG 15 H 0.01 0.16 0.13 -0.55 8.46 8.21 2k2cA4 ARG 15 HA 0.00 0.22 0.74 -0.75 4.34 4.55 2k2cA4 ARG 15 HB2 0.01 0.00 0.04 -0.04 1.90 1.91 2k2cA4 ARG 15 HB3 0.01 0.06 0.19 -0.04 1.80 2.02 2k2cA4 ARG 15 HG2 0.00 -0.12 -0.33 -0.04 1.67 1.19 2k2cA4 ARG 15 HG3 0.00 0.03 -0.04 -0.04 1.67 1.63 2k2cA4 ARG 15 HD2 0.00 0.17 0.13 -0.04 3.22 3.49 2k2cA4 ARG 15 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2k2cA4 GLY 16 H 0.01 0.05 0.04 -0.55 8.43 7.98 2k2cA4 GLY 16 HA2 0.01 0.15 0.32 -0.51 4.01 3.98 2k2cA4 GLY 16 HA3 0.01 0.02 0.31 -0.51 4.01 3.84 2k2cA4 GLN 17 H 0.01 0.07 -0.62 -0.55 8.47 7.38 2k2cA4 GLN 17 HA 0.01 0.09 0.65 -0.75 4.36 4.36 2k2cA4 GLN 17 HB2 0.01 -0.04 -0.01 -0.04 2.15 2.07 2k2cA4 GLN 17 HB3 0.01 0.02 0.05 -0.04 2.02 2.05 2k2cA4 GLN 17 HG2 0.00 -0.02 -0.05 -0.04 2.40 2.29 2k2cA4 GLN 17 HG3 0.01 0.03 -0.25 -0.04 2.39 2.13 2k2cA4 GLN 17 HE21 0.01 0.08 -0.13 -0.04 6.97 6.88 2k2cA4 GLN 17 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.60 2k2cA4 ARG 18 H 0.02 0.28 0.21 -0.55 8.46 8.41 2k2cA4 ARG 18 HA 0.01 0.13 0.46 -0.75 4.34 4.20 2k2cA4 ARG 18 HB2 0.04 -0.14 0.14 -0.04 1.90 1.90 2k2cA4 ARG 18 HB3 0.03 0.06 -0.16 -0.04 1.80 1.69 2k2cA4 ARG 18 HG2 0.04 0.00 -0.23 -0.04 1.67 1.44 2k2cA4 ARG 18 HG3 0.06 -0.03 -0.04 -0.04 1.67 1.62 2k2cA4 ARG 18 HD2 0.03 0.00 -0.17 -0.04 3.22 3.04 2k2cA4 ARG 18 HD3 0.02 0.02 0.03 -0.04 3.22 3.25 2k2cA4 GLY 19 H 0.02 0.11 0.15 -0.55 8.43 8.17 2k2cA4 GLY 19 HA2 0.04 0.20 0.47 -0.51 4.01 4.22 2k2cA4 GLY 19 HA3 0.03 0.08 0.60 -0.51 4.01 4.21 2k2cA4 CYS 20 H 0.04 0.23 0.19 -0.55 8.50 8.42 2k2cA4 CYS 20 HA -0.01 0.13 0.48 -0.75 4.58 4.42 2k2cA4 CYS 20 HB2 0.07 0.15 -0.07 -0.04 2.97 3.08 2k2cA4 CYS 20 HB3 0.12 -0.01 0.08 -0.04 2.97 3.11 2k2cA4 GLU 21 H -0.14 0.21 0.10 -0.55 8.60 8.22 2k2cA4 GLU 21 HA -0.07 0.08 0.17 -0.75 4.29 3.71 2k2cA4 GLU 21 HB2 -0.11 0.06 0.07 -0.04 2.09 2.06 2k2cA4 GLU 21 HB3 -0.12 0.03 0.10 -0.04 1.99 1.96 2k2cA4 GLU 21 HG2 -0.46 0.03 -0.19 -0.04 2.34 1.69 2k2cA4 GLU 21 HG3 -0.19 0.06 -0.02 -0.04 2.34 2.15 2k2cA4 HIS 22 H -0.28 -0.03 -0.40 -0.55 8.41 7.15 2k2cA4 HIS 22 HA -0.18 0.12 0.47 -0.75 4.63 4.29 2k2cA4 HIS 22 HB2 0.09 -0.07 0.03 -0.04 3.26 3.28 2k2cA4 HIS 22 HB3 -0.14 0.01 0.02 -0.04 3.20 3.04 2k2cA4 HIS 22 HD2 -0.06 0.07 -0.04 -0.04 6.97 6.90 2k2cA4 HIS 22 HE1 0.02 0.06 -0.02 -0.04 7.75 7.76 2k2cA4 TYR 23 H 0.17 0.14 -0.12 -0.55 8.29 7.93 2k2cA4 TYR 23 HA 0.04 0.11 0.59 -0.75 4.56 4.54 2k2cA4 TYR 23 HB2 0.04 -0.01 0.03 -0.04 3.06 3.08 2k2cA4 TYR 23 HB3 0.03 0.03 -0.03 -0.04 2.98 2.97 2k2cA4 TYR 23 HD2 0.04 -0.06 -0.07 -0.04 7.15 7.02 2k2cA4 TYR 23 HE2 -0.03 -0.07 0.02 -0.04 6.85 6.73 2k2cA4 ASP 24 H 0.10 0.15 0.06 -0.55 8.40 8.17 2k2cA4 ASP 24 HA 0.07 -0.06 0.67 -0.75 4.63 4.55 2k2cA4 ASP 24 HB2 0.06 -0.05 0.23 -0.04 2.71 2.90 2k2cA4 ASP 24 HB3 0.05 0.04 0.10 -0.04 2.70 2.84 2k2cA4 ARG 25 H 0.08 0.32 0.43 -0.55 8.46 8.74 2k2cA4 ARG 25 HA 0.11 0.31 0.54 -0.75 4.34 4.55 2k2cA4 ARG 25 HB2 0.14 -0.07 0.04 -0.04 1.90 1.97 2k2cA4 ARG 25 HB3 0.14 0.02 0.22 -0.04 1.80 2.14 2k2cA4 ARG 25 HG2 0.03 -0.05 0.14 -0.04 1.67 1.75 2k2cA4 ARG 25 HG3 0.03 0.06 0.04 -0.04 1.67 1.76 2k2cA4 ARG 25 HD2 0.11 0.00 -0.18 -0.04 3.22 3.11 2k2cA4 ARG 25 HD3 0.13 -0.02 -0.33 -0.04 3.22 2.95 2k2cA4 GLY 26 H 0.16 0.49 0.25 -0.55 8.43 8.79 2k2cA4 GLY 26 HA2 0.05 -0.05 0.49 -0.51 4.01 4.00 2k2cA4 GLY 26 HA3 0.16 0.07 0.39 -0.51 4.01 4.12 2k2cA4 CYS 27 H -0.07 0.36 -0.60 -0.55 8.50 7.64 2k2cA4 CYS 27 HA -0.40 0.17 0.95 -0.75 4.58 4.55 2k2cA4 CYS 27 HB2 -0.63 0.06 0.07 -0.04 2.97 2.42 2k2cA4 CYS 27 HB3 -1.93 -0.02 -0.14 -0.04 2.97 0.84 2k2cA4 LEU 28 H -0.21 0.52 0.25 -0.55 8.37 8.39 2k2cA4 LEU 28 HA -0.05 0.09 0.51 -0.75 4.35 4.14 2k2cA4 LEU 28 HB2 -0.09 0.00 -0.09 -0.04 1.64 1.43 2k2cA4 LEU 28 HB3 -0.07 -0.08 -0.37 -0.04 1.64 1.07 2k2cA4 LEU 28 HG -0.07 -0.06 -0.39 -0.04 1.64 1.08 2k2cA4 LEU 28 HD13 -0.08 0.04 -0.16 -0.04 0.93 0.69 2k2cA4 LEU 28 HD23 -0.03 0.05 -0.09 -0.04 0.89 0.78 2k2cA4 LEU 29 H -0.01 0.44 -0.21 -0.55 8.37 8.04 2k2cA4 LEU 29 HA -0.00 0.14 0.52 -0.75 4.35 4.26 2k2cA4 LEU 29 HB2 -0.01 0.10 0.13 -0.04 1.64 1.83 2k2cA4 LEU 29 HB3 -0.05 0.01 -0.09 -0.04 1.64 1.47 2k2cA4 LEU 29 HG -0.08 0.04 0.02 -0.04 1.64 1.58 2k2cA4 LEU 29 HD13 -0.15 -0.04 -0.11 -0.04 0.93 0.59 2k2cA4 LEU 29 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.78 2k2cA4 LYS 30 H 0.02 0.38 0.03 -0.55 8.42 8.30 2k2cA4 LYS 30 HA 0.01 0.25 0.48 -0.75 4.32 4.30 2k2cA4 LYS 30 HB2 0.01 0.01 -0.22 -0.04 1.87 1.64 2k2cA4 LYS 30 HB3 0.02 -0.09 -0.09 -0.04 1.79 1.59 2k2cA4 LYS 30 HG2 0.02 -0.05 -0.09 -0.04 1.46 1.30 2k2cA4 LYS 30 HG3 0.01 -0.03 -0.38 -0.04 1.46 1.02 2k2cA4 LYS 30 HD2 0.00 0.12 -0.34 -0.04 1.69 1.43 2k2cA4 LYS 30 HD3 0.01 -0.02 -0.17 -0.04 1.68 1.45 2k2cA4 LYS 30 HE2 0.02 -0.09 -0.16 -0.04 2.99 2.72 2k2cA4 LYS 30 HE3 0.01 0.13 -0.07 -0.04 2.99 3.01 2k2cA4 ALA 31 H 0.06 0.69 0.21 -0.55 8.40 8.81 2k2cA4 ALA 31 HA -0.03 0.13 0.54 -0.75 4.34 4.22 2k2cA4 ALA 31 HB3 0.09 -0.02 0.04 -0.04 1.41 1.48 2k2cA4 PRO 32 HA 0.02 0.08 0.35 -0.51 4.44 4.38 2k2cA4 PRO 32 HB2 0.00 0.05 0.09 -0.04 2.28 2.38 2k2cA4 PRO 32 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2k2cA4 PRO 32 HG2 -0.01 -0.01 -0.11 -0.04 2.03 1.86 2k2cA4 PRO 32 HG3 -0.02 0.35 -0.05 -0.04 2.03 2.28 2k2cA4 PRO 32 HD2 -0.03 -0.01 0.08 -0.04 3.68 3.68 2k2cA4 PRO 32 HD3 -0.04 0.43 0.27 -0.04 3.65 4.28 2k2cA4 CYS 33 H 0.06 0.04 -0.55 -0.55 8.50 7.50 2k2cA4 CYS 33 HA -0.00 0.17 0.59 -0.75 4.58 4.58 2k2cA4 CYS 33 HB2 -0.02 0.05 -0.02 -0.04 2.97 2.93 2k2cA4 CYS 33 HB3 0.04 0.01 0.04 -0.04 2.97 3.02 2k2cA4 CYS 34 H 0.13 0.14 -0.17 -0.55 8.50 8.04 2k2cA4 CYS 34 HA 0.07 0.19 0.48 -0.75 4.58 4.56 2k2cA4 CYS 34 HB2 0.15 0.03 0.12 -0.04 2.97 3.22 2k2cA4 CYS 34 HB3 0.23 0.10 -0.12 -0.04 2.97 3.14 2k2cA4 ASP 35 H 0.07 0.03 0.09 -0.55 8.40 8.04 2k2cA4 ASP 35 HA 0.03 -0.00 0.21 -0.75 4.63 4.12 2k2cA4 ASP 35 HB2 0.03 -0.02 -0.16 -0.04 2.71 2.51 2k2cA4 ASP 35 HB3 0.03 0.18 -0.09 -0.04 2.70 2.78 2k2cA4 LYS 36 H 0.11 0.03 -0.38 -0.55 8.42 7.63 2k2cA4 LYS 36 HA -0.02 0.16 0.40 -0.75 4.32 4.10 2k2cA4 LYS 36 HB2 0.27 -0.08 -0.06 -0.04 1.87 1.96 2k2cA4 LYS 36 HB3 0.03 -0.01 -0.04 -0.04 1.79 1.72 2k2cA4 LYS 36 HG2 0.01 0.00 -0.04 -0.04 1.46 1.39 2k2cA4 LYS 36 HG3 0.09 0.30 -0.09 -0.04 1.46 1.72 2k2cA4 LYS 36 HD2 0.16 -0.04 -0.04 -0.04 1.69 1.72 2k2cA4 LYS 36 HD3 0.26 -0.02 -0.04 -0.04 1.68 1.84 2k2cA4 LYS 36 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.97 2k2cA4 LYS 36 HE3 0.06 0.05 -0.01 -0.04 2.99 3.05 2k2cA4 LEU 37 H -0.28 0.20 0.09 -0.55 8.37 7.84 2k2cA4 LEU 37 HA -0.05 0.31 0.60 -0.75 4.35 4.46 2k2cA4 LEU 37 HB2 -0.16 0.01 0.07 -0.04 1.64 1.52 2k2cA4 LEU 37 HB3 -0.11 -0.07 -0.16 -0.04 1.64 1.25 2k2cA4 LEU 37 HG -0.06 -0.00 -0.16 -0.04 1.64 1.38 2k2cA4 LEU 37 HD13 -0.03 0.02 -0.39 -0.04 0.93 0.49 2k2cA4 LEU 37 HD23 -0.04 0.00 -0.20 -0.04 0.89 0.61 2k2cA4 TYR 38 H 0.06 0.56 0.10 -0.55 8.29 8.45 2k2cA4 TYR 38 HA 0.02 0.11 0.68 -0.75 4.56 4.61 2k2cA4 TYR 38 HB2 0.05 0.03 0.02 -0.04 3.06 3.13 2k2cA4 TYR 38 HB3 0.04 -0.09 -0.05 -0.04 2.98 2.84 2k2cA4 TYR 38 HD2 0.09 -0.06 -0.19 -0.04 7.15 6.95 2k2cA4 TYR 38 HE2 0.01 -0.00 -0.06 -0.04 6.85 6.76 2k2cA4 THR 39 H 0.10 0.21 0.16 -0.55 8.28 8.20 2k2cA4 THR 39 HA 0.00 0.13 0.51 -0.75 4.39 4.28 2k2cA4 THR 39 HB 0.11 -0.13 0.14 -0.04 4.32 4.40 2k2cA4 THR 39 HG23 0.08 0.01 0.14 -0.04 1.22 1.41 2k2cA4 CYS 40 H 0.14 0.04 -0.13 -0.55 8.50 7.99 2k2cA4 CYS 40 HA -0.13 0.25 0.81 -0.75 4.58 4.76 2k2cA4 CYS 40 HB2 0.12 -0.25 0.03 -0.04 2.97 2.83 2k2cA4 CYS 40 HB3 0.28 0.03 0.08 -0.04 2.97 3.33 2k2cA4 ARG 41 H -0.19 0.24 0.16 -0.55 8.46 8.12 2k2cA4 ARG 41 HA -0.10 0.17 0.60 -0.75 4.34 4.25 2k2cA4 ARG 41 HB2 -0.11 0.06 0.14 -0.04 1.90 1.95 2k2cA4 ARG 41 HB3 -0.15 0.10 0.14 -0.04 1.80 1.85 2k2cA4 ARG 41 HG2 -0.09 -0.03 0.13 -0.04 1.67 1.64 2k2cA4 ARG 41 HG3 -0.04 -0.00 -0.06 -0.04 1.67 1.52 2k2cA4 ARG 41 HD2 -0.05 0.04 0.03 -0.04 3.22 3.20 2k2cA4 ARG 41 HD3 -0.08 0.05 0.06 -0.04 3.22 3.21 2k2cA4 LEU 42 H -0.00 0.10 -0.04 -0.55 8.37 7.88 2k2cA4 LEU 42 HA -0.05 0.15 0.38 -0.75 4.35 4.08 2k2cA4 LEU 42 HB2 -0.11 0.10 0.03 -0.04 1.64 1.62 2k2cA4 LEU 42 HB3 -0.04 0.06 0.07 -0.04 1.64 1.70 2k2cA4 LEU 42 HG 0.05 -0.19 0.06 -0.04 1.64 1.51 2k2cA4 LEU 42 HD13 -0.54 0.03 -0.14 -0.04 0.93 0.23 2k2cA4 LEU 42 HD23 -0.05 0.03 0.01 -0.04 0.89 0.85 2k2cA4 CYS 43 H -0.01 -0.02 -0.38 -0.55 8.50 7.54 2k2cA4 CYS 43 HA -0.05 0.14 0.49 -0.75 4.58 4.41 2k2cA4 CYS 43 HB2 0.12 -0.11 0.08 -0.04 2.97 3.02 2k2cA4 CYS 43 HB3 0.18 0.09 0.01 -0.04 2.97 3.20 2k2cA4 HIS 44 H -0.13 0.21 -0.39 -0.55 8.41 7.55 2k2cA4 HIS 44 HA -1.64 0.08 0.53 -0.75 4.63 2.85 2k2cA4 HIS 44 HB2 -0.22 0.00 0.07 -0.04 3.26 3.07 2k2cA4 HIS 44 HB3 -0.21 0.21 0.23 -0.04 3.20 3.38 2k2cA4 HIS 44 HD2 0.11 -0.01 -0.09 -0.04 6.97 6.94 2k2cA4 HIS 44 HE1 -0.33 0.06 -0.60 -0.04 7.75 6.83 2k2cA4 ASP 45 H -0.08 0.32 -0.08 -0.55 8.40 8.00 2k2cA4 ASP 45 HA -0.17 0.17 0.25 -0.75 4.63 4.12 2k2cA4 ASP 45 HB2 -0.02 -0.06 0.11 -0.04 2.71 2.69 2k2cA4 ASP 45 HB3 -0.08 0.07 0.11 -0.04 2.70 2.76 2k2cA4 ASN 46 H -0.18 0.22 -0.46 -0.55 8.53 7.56 2k2cA4 ASN 46 HA -0.09 0.02 0.34 -0.75 4.76 4.27 2k2cA4 ASN 46 HB2 -0.07 -0.03 0.10 -0.04 2.88 2.83 2k2cA4 ASN 46 HB3 -0.12 0.15 0.10 -0.04 2.79 2.88 2k2cA4 ASN 46 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.94 2k2cA4 ASN 46 HD22 -0.03 -0.02 0.02 -0.04 7.74 7.67 2k2cA4 ASN 47 H -0.28 0.25 -0.26 -0.55 8.53 7.69 2k2cA4 ASN 47 HA -0.07 0.08 0.57 -0.75 4.76 4.59 2k2cA4 ASN 47 HB2 -0.19 0.05 0.13 -0.04 2.88 2.82 2k2cA4 ASN 47 HB3 -0.01 -0.05 0.04 -0.04 2.79 2.74 2k2cA4 ASN 47 HD21 -0.27 0.32 0.18 -0.04 7.03 7.22 2k2cA4 ASN 47 HD22 0.09 -0.11 0.03 -0.04 7.74 7.72 2k2cA4 GLU 48 H -0.37 0.34 -0.04 -0.55 8.60 7.99 2k2cA4 GLU 48 HA -0.19 0.04 0.38 -0.75 4.29 3.77 2k2cA4 GLU 48 HB2 -0.88 0.16 -0.03 -0.04 2.09 1.30 2k2cA4 GLU 48 HB3 -0.92 -0.15 0.03 -0.04 1.99 0.91 2k2cA4 GLU 48 HG2 -0.75 0.16 0.05 -0.04 2.34 1.76 2k2cA4 GLU 48 HG3 -1.19 -0.10 -0.09 -0.04 2.34 0.92 2k2cA4 ASP 49 H -0.04 0.10 0.15 -0.55 8.40 8.06 2k2cA4 ASP 49 HA -0.03 0.17 0.55 -0.75 4.63 4.57 2k2cA4 ASP 49 HB2 0.04 -0.01 0.14 -0.04 2.71 2.84 2k2cA4 ASP 49 HB3 0.03 0.03 0.11 -0.04 2.70 2.82 2k2cA4 HIS 50 H -0.35 0.10 -0.39 -0.55 8.41 7.23 2k2cA4 HIS 50 HA 0.01 0.18 0.74 -0.75 4.63 4.81 2k2cA4 HIS 50 HB2 0.04 -0.01 0.03 -0.04 3.26 3.28 2k2cA4 HIS 50 HB3 0.02 0.05 -0.22 -0.04 3.20 3.00 2k2cA4 HIS 50 HD2 0.15 0.12 -0.29 -0.04 6.97 6.91 2k2cA4 HIS 50 HE1 0.01 0.03 -0.09 -0.04 7.75 7.66 2k2cA4 GLN 51 H 0.15 0.14 0.09 -0.55 8.47 8.31 2k2cA4 GLN 51 HA 0.07 0.14 0.61 -0.75 4.36 4.44 2k2cA4 GLN 51 HB2 0.04 -0.00 0.01 -0.04 2.15 2.17 2k2cA4 GLN 51 HB3 0.01 0.02 -0.04 -0.04 2.02 1.97 2k2cA4 GLN 51 HG2 0.01 0.05 -0.12 -0.04 2.40 2.30 2k2cA4 GLN 51 HG3 0.03 0.01 -0.07 -0.04 2.39 2.31 2k2cA4 GLN 51 HE21 -0.00 0.03 -0.06 -0.04 6.97 6.90 2k2cA4 GLN 51 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 2k2cA4 LEU 52 H -0.08 0.16 0.10 -0.55 8.37 8.01 2k2cA4 LEU 52 HA -0.27 0.08 0.58 -0.75 4.35 3.99 2k2cA4 LEU 52 HB2 -1.27 0.04 0.07 -0.04 1.64 0.43 2k2cA4 LEU 52 HB3 -0.30 -0.06 0.19 -0.04 1.64 1.43 2k2cA4 LEU 52 HG -0.30 0.02 -0.13 -0.04 1.64 1.19 2k2cA4 LEU 52 HD13 -0.23 0.01 -0.08 -0.04 0.93 0.58 2k2cA4 LEU 52 HD23 -0.17 -0.03 -0.36 -0.04 0.89 0.29 2k2cA4 ASP 53 H -0.05 0.24 0.13 -0.55 8.40 8.18 2k2cA4 ASP 53 HA -0.00 0.14 0.82 -0.75 4.63 4.83 2k2cA4 ASP 53 HB2 0.01 0.01 0.20 -0.04 2.71 2.89 2k2cA4 ASP 53 HB3 0.07 -0.04 0.08 -0.04 2.70 2.77 2k2cA4 ARG 54 H -0.06 0.26 0.11 -0.55 8.46 8.22 2k2cA4 ARG 54 HA -0.19 0.06 0.37 -0.75 4.34 3.82 2k2cA4 ARG 54 HB2 -0.21 0.18 0.01 -0.04 1.90 1.83 2k2cA4 ARG 54 HB3 -0.17 -0.06 0.10 -0.04 1.80 1.63 2k2cA4 ARG 54 HG2 -0.54 0.04 -0.15 -0.04 1.67 0.98 2k2cA4 ARG 54 HG3 -0.29 0.17 0.06 -0.04 1.67 1.57 2k2cA4 ARG 54 HD2 -0.07 0.00 0.11 -0.04 3.22 3.21 2k2cA4 ARG 54 HD3 0.01 -0.20 0.17 -0.04 3.22 3.16 2k2cA4 PHE 55 H 0.09 -0.03 -0.26 -0.55 8.34 7.60 2k2cA4 PHE 55 HA -0.07 0.22 0.46 -0.75 4.62 4.48 2k2cA4 PHE 55 HB2 -0.04 -0.10 0.02 -0.04 3.15 2.99 2k2cA4 PHE 55 HB3 -0.03 0.04 -0.01 -0.04 3.06 3.01 2k2cA4 PHE 55 HD2 -0.01 -0.06 0.05 -0.04 7.28 7.21 2k2cA4 PHE 55 HE2 0.00 -0.05 0.05 -0.04 7.38 7.35 2k2cA4 PHE 55 HZ 0.02 -0.02 0.04 -0.04 7.32 7.32 2k2cA4 LYS 56 H 0.02 0.06 -0.35 -0.55 8.42 7.60 2k2cA4 LYS 56 HA 0.00 0.08 0.47 -0.75 4.32 4.12 2k2cA4 LYS 56 HB2 -0.03 0.12 0.13 -0.04 1.87 2.04 2k2cA4 LYS 56 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.72 2k2cA4 LYS 56 HG2 0.02 -0.10 0.04 -0.04 1.46 1.39 2k2cA4 LYS 56 HG3 0.00 -0.04 0.05 -0.04 1.46 1.44 2k2cA4 LYS 56 HD2 0.00 0.02 0.01 -0.04 1.69 1.69 2k2cA4 LYS 56 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 2k2cA4 LYS 56 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 2k2cA4 LYS 56 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 2k2cA4 VAL 57 H -0.17 0.14 -0.28 -0.55 8.24 7.37 2k2cA4 VAL 57 HA -0.13 0.05 0.55 -0.75 4.13 3.84 2k2cA4 VAL 57 HB -0.52 0.18 0.15 -0.04 2.12 1.89 2k2cA4 VAL 57 HG13 -0.11 0.04 -0.09 -0.04 0.97 0.77 2k2cA4 VAL 57 HG23 -0.14 0.01 -0.11 -0.04 0.95 0.66 2k2cA4 LYS 58 H -0.07 0.06 0.34 -0.55 8.42 8.20 2k2cA4 LYS 58 HA 0.03 0.22 0.86 -0.75 4.32 4.68 2k2cA4 LYS 58 HB2 0.01 0.13 0.05 -0.04 1.87 2.01 2k2cA4 LYS 58 HB3 0.03 -0.06 0.13 -0.04 1.79 1.86 2k2cA4 LYS 58 HG2 0.05 -0.02 0.04 -0.04 1.46 1.49 2k2cA4 LYS 58 HG3 0.09 -0.09 0.01 -0.04 1.46 1.43 2k2cA4 LYS 58 HD2 0.15 0.02 0.20 -0.04 1.69 2.02 2k2cA4 LYS 58 HD3 0.07 0.08 0.07 -0.04 1.68 1.87 2k2cA4 LYS 58 HE2 0.10 -0.07 0.06 -0.04 2.99 3.03 2k2cA4 LYS 58 HE3 0.10 0.00 0.06 -0.04 2.99 3.11 2k2cA4 GLU 59 H 0.03 -0.00 0.23 -0.55 8.60 8.31 2k2cA4 GLU 59 HA 0.13 0.04 0.85 -0.75 4.29 4.56 2k2cA4 GLU 59 HB2 0.04 -0.03 0.10 -0.04 2.09 2.16 2k2cA4 GLU 59 HB3 0.06 0.15 0.21 -0.04 1.99 2.36 2k2cA4 GLU 59 HG2 0.09 -0.02 -0.13 -0.04 2.34 2.24 2k2cA4 GLU 59 HG3 0.06 -0.06 -0.06 -0.04 2.34 2.23 2k2cA4 VAL 60 H 0.06 0.75 0.35 -0.55 8.24 8.85 2k2cA4 VAL 60 HA 0.01 0.01 0.54 -0.75 4.13 3.93 2k2cA4 VAL 60 HB -0.14 -0.03 0.13 -0.04 2.12 2.03 2k2cA4 VAL 60 HG13 0.13 0.00 -0.15 -0.04 0.97 0.91 2k2cA4 VAL 60 HG23 0.03 -0.02 -0.30 -0.04 0.95 0.62 2k2cA4 GLN 61 H -0.11 0.43 0.30 -0.55 8.47 8.54 2k2cA4 GLN 61 HA -0.02 0.20 0.38 -0.75 4.36 4.16 2k2cA4 GLN 61 HB2 -0.02 0.12 -0.24 -0.04 2.15 1.97 2k2cA4 GLN 61 HB3 -0.03 0.01 -0.07 -0.04 2.02 1.89 2k2cA4 GLN 61 HG2 -0.07 -0.09 -0.17 -0.04 2.40 2.03 2k2cA4 GLN 61 HG3 -0.07 -0.06 -0.65 -0.04 2.39 1.57 2k2cA4 GLN 61 HE21 -0.01 0.04 -0.45 -0.04 6.97 6.51 2k2cA4 GLN 61 HE22 -0.02 0.04 -0.05 -0.04 7.69 7.62 2k2cA4 CYS 62 H 0.01 0.65 0.09 -0.55 8.50 8.70 2k2cA4 CYS 62 HA -0.14 0.23 0.86 -0.75 4.58 4.77 2k2cA4 CYS 62 HB2 0.38 0.01 0.03 -0.04 2.97 3.36 2k2cA4 CYS 62 HB3 0.11 -0.04 0.10 -0.04 2.97 3.10 2k2cA4 ILE 63 H -0.04 0.52 0.15 -0.55 8.25 8.33 2k2cA4 ILE 63 HA -0.02 0.09 0.37 -0.75 4.18 3.86 2k2cA4 ILE 63 HB 0.01 -0.02 0.07 -0.04 1.89 1.91 2k2cA4 ILE 63 HG12 -0.05 -0.00 -0.20 -0.04 1.49 1.19 2k2cA4 ILE 63 HG13 -0.07 0.06 -0.39 -0.04 1.21 0.77 2k2cA4 ILE 63 HG23 -0.01 0.03 0.09 -0.04 0.93 0.99 2k2cA4 ILE 63 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.80 2k2cA4 ASN 64 H 0.07 0.12 -0.22 -0.55 8.53 7.94 2k2cA4 ASN 64 HA 0.03 0.25 0.55 -0.75 4.76 4.83 2k2cA4 ASN 64 HB2 0.06 0.00 0.04 -0.04 2.88 2.94 2k2cA4 ASN 64 HB3 0.08 -0.06 0.15 -0.04 2.79 2.93 2k2cA4 ASN 64 HD21 0.03 -0.07 0.08 -0.04 7.03 7.03 2k2cA4 ASN 64 HD22 0.02 0.04 -0.01 -0.04 7.74 7.75 2k2cA4 CYS 65 H 0.02 0.48 -0.23 -0.55 8.50 8.23 2k2cA4 CYS 65 HA 0.02 0.05 0.19 -0.75 4.58 4.09 2k2cA4 CYS 65 HB2 0.02 0.01 0.10 -0.04 2.97 3.06 2k2cA4 CYS 65 HB3 0.02 0.11 -0.01 -0.04 2.97 3.06 2k2cA4 GLU 66 H 0.02 0.25 -0.15 -0.55 8.60 8.18 2k2cA4 GLU 66 HA -0.00 0.11 0.27 -0.75 4.29 3.91 2k2cA4 GLU 66 HB2 0.00 0.16 -0.17 -0.04 2.09 2.05 2k2cA4 GLU 66 HB3 -0.00 -0.03 0.14 -0.04 1.99 2.06 2k2cA4 GLU 66 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 2k2cA4 GLU 66 HG3 0.00 -0.04 -0.09 -0.04 2.34 2.17 2k2cA4 LYS 67 H 0.03 0.01 -0.43 -0.55 8.42 7.49 2k2cA4 LYS 67 HA 0.03 0.10 0.47 -0.75 4.32 4.16 2k2cA4 LYS 67 HB2 0.04 0.08 -0.00 -0.04 1.87 1.94 2k2cA4 LYS 67 HB3 0.06 -0.13 0.05 -0.04 1.79 1.74 2k2cA4 LYS 67 HG2 0.05 -0.13 -0.06 -0.04 1.46 1.29 2k2cA4 LYS 67 HG3 0.06 0.01 -0.41 -0.04 1.46 1.08 2k2cA4 LYS 67 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.67 2k2cA4 LYS 67 HD3 0.04 0.05 0.05 -0.04 1.68 1.78 2k2cA4 LYS 67 HE2 0.02 0.04 0.00 -0.04 2.99 3.01 2k2cA4 LYS 67 HE3 0.03 -0.05 -0.00 -0.04 2.99 2.92 2k2cA4 ILE 68 H 0.02 0.19 0.26 -0.55 8.25 8.17 2k2cA4 ILE 68 HA 0.02 0.12 0.87 -0.75 4.18 4.43 2k2cA4 ILE 68 HB 0.02 -0.04 0.19 -0.04 1.89 2.03 2k2cA4 ILE 68 HG12 0.00 0.08 0.08 -0.04 1.49 1.62 2k2cA4 ILE 68 HG13 0.01 0.00 0.05 -0.04 1.21 1.23 2k2cA4 ILE 68 HG23 0.03 0.01 -0.07 -0.04 0.93 0.85 2k2cA4 ILE 68 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.79 2k2cA4 GLN 69 H 0.05 0.64 0.33 -0.55 8.47 8.93 2k2cA4 GLN 69 HA 0.13 0.11 0.80 -0.75 4.36 4.64 2k2cA4 GLN 69 HB2 0.14 -0.02 0.08 -0.04 2.15 2.31 2k2cA4 GLN 69 HB3 0.10 -0.02 -0.31 -0.04 2.02 1.75 2k2cA4 GLN 69 HG2 0.08 -0.00 -0.18 -0.04 2.40 2.26 2k2cA4 GLN 69 HG3 0.05 0.17 -0.26 -0.04 2.39 2.31 2k2cA4 GLN 69 HE21 -0.12 0.24 0.01 -0.04 6.97 7.05 2k2cA4 GLN 69 HE22 -0.02 0.03 0.05 -0.04 7.69 7.71 2k2cA4 HIS 70 H 0.36 0.09 0.13 -0.55 8.41 8.45 2k2cA4 HIS 70 HA 0.06 0.10 0.61 -0.75 4.63 4.65 2k2cA4 HIS 70 HB2 0.04 0.10 0.03 -0.04 3.26 3.38 2k2cA4 HIS 70 HB3 0.03 0.01 0.11 -0.04 3.20 3.31 2k2cA4 HIS 70 HD2 0.02 -0.06 0.12 -0.04 6.97 7.00 2k2cA4 HIS 70 HE1 -0.04 -0.00 -0.05 -0.04 7.75 7.61 2k2cA4 ALA 71 H 0.15 0.41 0.23 -0.55 8.40 8.64 2k2cA4 ALA 71 HA 0.07 0.02 0.30 -0.75 4.34 3.98 2k2cA4 ALA 71 HB3 0.21 0.03 0.00 -0.04 1.41 1.61 2k2cA4 GLN 72 H -0.14 0.37 0.26 -0.55 8.47 8.41 2k2cA4 GLN 72 HA -0.31 0.12 0.70 -0.75 4.36 4.11 2k2cA4 GLN 72 HB2 -0.58 0.01 -0.10 -0.04 2.15 1.43 2k2cA4 GLN 72 HB3 -0.37 0.11 0.07 -0.04 2.02 1.78 2k2cA4 GLN 72 HG2 -0.27 -0.19 -0.00 -0.04 2.40 1.90 2k2cA4 GLN 72 HG3 -0.21 -0.03 0.08 -0.04 2.39 2.19 2k2cA4 GLN 72 HE21 -0.16 0.34 0.00 -0.04 6.97 7.11 2k2cA4 GLN 72 HE22 -0.01 -0.05 -0.01 -0.04 7.69 7.58 2k2cA4 GLN 73 H -0.42 0.16 0.07 -0.55 8.47 7.73 2k2cA4 GLN 73 HA -0.36 0.08 0.27 -0.75 4.36 3.60 2k2cA4 GLN 73 HB2 -0.66 -0.00 0.03 -0.04 2.15 1.47 2k2cA4 GLN 73 HB3 -0.45 -0.01 0.03 -0.04 2.02 1.55 2k2cA4 GLN 73 HG2 -0.22 -0.07 -0.05 -0.04 2.40 2.02 2k2cA4 GLN 73 HG3 -0.18 0.01 -0.05 -0.04 2.39 2.12 2k2cA4 GLN 73 HE21 0.05 0.15 -0.48 -0.04 6.97 6.66 2k2cA4 GLN 73 HE22 0.09 0.04 -0.08 -0.04 7.69 7.70 2k2cA4 THR 74 H -0.38 0.07 -0.32 -0.55 8.28 7.11 2k2cA4 THR 74 HA -0.82 0.24 0.82 -0.75 4.39 3.87 2k2cA4 THR 74 HB -0.26 -0.02 -0.19 -0.04 4.32 3.81 2k2cA4 THR 74 HG23 -0.24 0.02 -0.48 -0.04 1.22 0.48 2k2cA4 CYS 75 H -0.67 0.55 -0.01 -0.55 8.50 7.82 2k2cA4 CYS 75 HA -0.11 0.16 0.70 -0.75 4.58 4.57 2k2cA4 CYS 75 HB2 0.09 0.15 0.09 -0.04 2.97 3.26 2k2cA4 CYS 75 HB3 -0.11 -0.24 0.19 -0.04 2.97 2.77 2k2cA4 GLU 76 H -0.06 0.33 0.07 -0.55 8.60 8.39 2k2cA4 GLU 76 HA -0.05 0.10 0.41 -0.75 4.29 3.99 2k2cA4 GLU 76 HB2 0.00 0.06 0.04 -0.04 2.09 2.15 2k2cA4 GLU 76 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 2k2cA4 GLU 76 HG2 0.04 0.05 -0.13 -0.04 2.34 2.25 2k2cA4 GLU 76 HG3 0.08 0.05 -0.01 -0.04 2.34 2.43 2k2cA4 GLU 77 H 0.00 0.01 -0.30 -0.55 8.60 7.77 2k2cA4 GLU 77 HA 0.01 0.13 0.32 -0.75 4.29 3.99 2k2cA4 GLU 77 HB2 0.03 0.01 0.04 -0.04 2.09 2.13 2k2cA4 GLU 77 HB3 0.03 -0.06 0.03 -0.04 1.99 1.94 2k2cA4 GLU 77 HG2 0.03 -0.00 -0.03 -0.04 2.34 2.30 2k2cA4 GLU 77 HG3 0.02 0.05 -0.16 -0.04 2.34 2.20 2k2cA4 CYS 78 H -0.02 0.01 -0.24 -0.55 8.50 7.70 2k2cA4 CYS 78 HA -0.01 0.20 0.62 -0.75 4.58 4.64 2k2cA4 CYS 78 HB2 0.00 0.02 0.13 -0.04 2.97 3.08 2k2cA4 CYS 78 HB3 0.01 0.03 -0.24 -0.04 2.97 2.73 2k2cA4 SER 79 H -0.06 0.33 0.01 -0.55 8.46 8.20 2k2cA4 SER 79 HA -0.10 0.05 0.21 -0.75 4.49 3.90 2k2cA4 SER 79 HB2 -0.04 0.16 -0.16 -0.04 3.95 3.87 2k2cA4 SER 79 HB3 -0.06 -0.04 0.11 -0.04 3.93 3.90 2k2cA4 THR 80 H -0.10 0.02 -0.31 -0.55 8.28 7.34 2k2cA4 THR 80 HA -0.04 0.16 0.49 -0.75 4.39 4.24 2k2cA4 THR 80 HB 0.05 -0.13 0.15 -0.04 4.32 4.35 2k2cA4 THR 80 HG23 0.18 -0.00 -0.09 -0.04 1.22 1.26 2k2cA4 LEU 81 H -0.10 0.34 0.21 -0.55 8.37 8.28 2k2cA4 LEU 81 HA -0.29 0.07 0.70 -0.75 4.35 4.07 2k2cA4 LEU 81 HB2 -0.10 0.04 0.07 -0.04 1.64 1.60 2k2cA4 LEU 81 HB3 -0.05 -0.01 0.12 -0.04 1.64 1.66 2k2cA4 LEU 81 HG -0.02 -0.08 -0.43 -0.04 1.64 1.07 2k2cA4 LEU 81 HD13 -0.13 0.07 -0.08 -0.04 0.93 0.75 2k2cA4 LEU 81 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 2k2cA4 PHE 82 H -0.38 0.57 0.32 -0.55 8.34 8.29 2k2cA4 PHE 82 HA 0.01 -0.14 0.35 -0.75 4.62 4.09 2k2cA4 PHE 82 HB2 0.00 0.13 0.08 -0.04 3.15 3.32 2k2cA4 PHE 82 HB3 0.06 -0.10 -0.07 -0.04 3.06 2.91 2k2cA4 PHE 82 HD2 -0.04 -0.00 -0.17 -0.04 7.28 7.03 2k2cA4 PHE 82 HE2 -0.06 -0.01 -0.10 -0.04 7.38 7.17 2k2cA4 PHE 82 HZ -0.04 -0.10 -0.18 -0.04 7.32 6.95 2k2cA4 GLY 83 H 0.08 0.30 -0.13 -0.55 8.43 8.13 2k2cA4 GLY 83 HA2 0.13 0.02 0.51 -0.51 4.01 4.16 2k2cA4 GLY 83 HA3 0.18 0.12 -0.19 -0.51 4.01 3.61 2k2cA4 GLU 84 H 0.12 0.02 0.02 -0.55 8.60 8.21 2k2cA4 GLU 84 HA 0.07 0.11 0.56 -0.75 4.29 4.27 2k2cA4 GLU 84 HB2 0.12 -0.22 0.26 -0.04 2.09 2.20 2k2cA4 GLU 84 HB3 0.09 0.06 0.08 -0.04 1.99 2.18 2k2cA4 GLU 84 HG2 0.05 0.09 0.06 -0.04 2.34 2.50 2k2cA4 GLU 84 HG3 0.07 0.01 0.11 -0.04 2.34 2.48 2k2cA4 TYR 85 H 0.24 0.27 0.08 -0.55 8.29 8.33 2k2cA4 TYR 85 HA 0.12 0.10 0.68 -0.75 4.56 4.70 2k2cA4 TYR 85 HB2 0.06 -0.12 -0.06 -0.04 3.06 2.90 2k2cA4 TYR 85 HB3 0.09 0.12 -0.07 -0.04 2.98 3.07 2k2cA4 TYR 85 HD2 0.04 -0.03 -0.13 -0.04 7.15 6.98 2k2cA4 TYR 85 HE2 -0.01 -0.01 -0.14 -0.04 6.85 6.64 2k2cA4 TYR 86 H -0.34 0.24 0.14 -0.55 8.29 7.77 2k2cA4 TYR 86 HA -0.01 0.13 0.57 -0.75 4.56 4.49 2k2cA4 TYR 86 HB2 -0.27 0.00 -0.06 -0.04 3.06 2.69 2k2cA4 TYR 86 HB3 -0.18 0.09 -0.14 -0.04 2.98 2.70 2k2cA4 TYR 86 HD2 -0.16 0.03 -0.11 -0.04 7.15 6.87 2k2cA4 TYR 86 HE2 -0.08 0.02 -0.01 -0.04 6.85 6.73 2k2cA4 CYS 87 H 0.19 0.53 0.01 -0.55 8.50 8.68 2k2cA4 CYS 87 HA -0.33 0.07 0.58 -0.75 4.58 4.15 2k2cA4 CYS 87 HB2 -0.31 0.08 -0.11 -0.04 2.97 2.59 2k2cA4 CYS 87 HB3 -0.12 0.08 0.06 -0.04 2.97 2.96 2k2cA4 ASP 88 H -0.08 0.20 0.06 -0.55 8.40 8.03 2k2cA4 ASP 88 HA 0.16 0.18 0.36 -0.75 4.63 4.57 2k2cA4 ASP 88 HB2 0.08 0.11 0.04 -0.04 2.71 2.90 2k2cA4 ASP 88 HB3 0.09 0.02 0.03 -0.04 2.70 2.80 2k2cA4 ILE 89 H -0.14 0.01 -0.09 -0.55 8.25 7.49 2k2cA4 ILE 89 HA -0.01 0.14 0.36 -0.75 4.18 3.92 2k2cA4 ILE 89 HB -0.27 -0.08 0.02 -0.04 1.89 1.52 2k2cA4 ILE 89 HG12 -0.02 0.06 0.02 -0.04 1.49 1.52 2k2cA4 ILE 89 HG13 -0.15 -0.13 0.06 -0.04 1.21 0.95 2k2cA4 ILE 89 HG23 0.14 0.04 -0.07 -0.04 0.93 1.00 2k2cA4 ILE 89 HD13 -0.19 0.01 -0.02 -0.04 0.88 0.64 2k2cA4 CYS 90 H -0.16 -0.01 -0.31 -0.55 8.50 7.47 2k2cA4 CYS 90 HA -0.34 0.20 0.65 -0.75 4.58 4.32 2k2cA4 CYS 90 HB2 -0.09 -0.04 -0.01 -0.04 2.97 2.79 2k2cA4 CYS 90 HB3 -0.10 0.01 0.13 -0.04 2.97 2.96 2k2cA4 HIS 91 H -0.18 -0.01 -0.56 -0.55 8.41 7.12 2k2cA4 HIS 91 HA -0.30 0.01 0.24 -0.75 4.63 3.83 2k2cA4 HIS 91 HB2 -0.29 0.08 -0.25 -0.04 3.26 2.76 2k2cA4 HIS 91 HB3 -0.33 -0.03 -0.02 -0.04 3.20 2.78 2k2cA4 HIS 91 HD2 -0.02 -0.01 0.07 -0.04 6.97 6.96 2k2cA4 HIS 91 HE1 0.02 0.13 -0.24 -0.04 7.75 7.61 2k2cA4 LEU 92 H -0.33 0.00 -0.57 -0.55 8.37 6.93 2k2cA4 LEU 92 HA -0.49 0.14 0.60 -0.75 4.35 3.84 2k2cA4 LEU 92 HB2 -0.18 -0.02 -0.04 -0.04 1.64 1.35 2k2cA4 LEU 92 HB3 -0.23 0.10 -0.03 -0.04 1.64 1.43 2k2cA4 LEU 92 HG -0.06 -0.09 -0.02 -0.04 1.64 1.43 2k2cA4 LEU 92 HD13 0.20 -0.02 -0.27 -0.04 0.93 0.80 2k2cA4 LEU 92 HD23 -0.03 0.01 0.02 -0.04 0.89 0.86 2k2cA4 PHE 93 H -0.29 0.27 0.05 -0.55 8.34 7.81 2k2cA4 PHE 93 HA -0.02 0.10 0.68 -0.75 4.62 4.62 2k2cA4 PHE 93 HB2 0.03 -0.03 0.01 -0.04 3.15 3.12 2k2cA4 PHE 93 HB3 0.04 0.07 0.03 -0.04 3.06 3.15 2k2cA4 PHE 93 HD2 -0.07 -0.16 -0.20 -0.04 7.28 6.80 2k2cA4 PHE 93 HE2 -0.24 -0.06 -0.40 -0.04 7.38 6.65 2k2cA4 PHE 93 HZ -0.52 0.06 -0.18 -0.04 7.32 6.64 2k2cA4 ASP 94 H 0.26 0.32 0.02 -0.55 8.40 8.45 2k2cA4 ASP 94 HA 0.17 0.21 0.61 -0.75 4.63 4.86 2k2cA4 ASP 94 HB2 0.16 -0.07 0.08 -0.04 2.71 2.84 2k2cA4 ASP 94 HB3 0.17 0.03 -0.23 -0.04 2.70 2.62 2k2cA4 LYS 95 H 0.12 0.44 0.29 -0.55 8.42 8.72 2k2cA4 LYS 95 HA 0.11 -0.25 0.64 -0.75 4.32 4.07 2k2cA4 LYS 95 HB2 0.07 0.00 0.11 -0.04 1.87 2.01 2k2cA4 LYS 95 HB3 0.06 0.03 0.10 -0.04 1.79 1.95 2k2cA4 LYS 95 HG2 0.07 -0.03 0.11 -0.04 1.46 1.57 2k2cA4 LYS 95 HG3 0.08 0.26 0.22 -0.04 1.46 1.98 2k2cA4 LYS 95 HD2 0.05 0.02 0.02 -0.04 1.69 1.74 2k2cA4 LYS 95 HD3 0.05 -0.03 0.08 -0.04 1.68 1.73 2k2cA4 LYS 95 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 2k2cA4 LYS 95 HE3 0.04 0.01 0.02 -0.04 2.99 3.02 2k2cA4 ASP 96 H 0.08 0.14 0.20 -0.55 8.40 8.28 2k2cA4 ASP 96 HA 0.07 0.04 0.51 -0.75 4.63 4.49 2k2cA4 ASP 96 HB2 0.09 0.04 0.10 -0.04 2.71 2.89 2k2cA4 ASP 96 HB3 0.05 0.04 0.22 -0.04 2.70 2.97 2k2cA4 LYS 97 H -0.03 0.12 0.17 -0.55 8.42 8.13 2k2cA4 LYS 97 HA 0.00 0.21 0.73 -0.75 4.32 4.51 2k2cA4 LYS 97 HB2 -0.01 0.01 0.06 -0.04 1.87 1.89 2k2cA4 LYS 97 HB3 -0.01 0.01 0.15 -0.04 1.79 1.90 2k2cA4 LYS 97 HG2 0.01 0.05 -0.10 -0.04 1.46 1.38 2k2cA4 LYS 97 HG3 0.04 -0.05 -0.75 -0.04 1.46 0.65 2k2cA4 LYS 97 HD2 0.05 0.03 -0.03 -0.04 1.69 1.70 2k2cA4 LYS 97 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 2k2cA4 LYS 97 HE2 0.05 -0.03 0.02 -0.04 2.99 2.99 2k2cA4 LYS 97 HE3 0.04 -0.18 0.07 -0.04 2.99 2.88 2k2cA4 LYS 98 H -0.01 0.14 -0.04 -0.55 8.42 7.96 2k2cA4 LYS 98 HA 0.01 0.05 0.30 -0.75 4.32 3.92 2k2cA4 LYS 98 HB2 0.01 0.23 -0.24 -0.04 1.87 1.84 2k2cA4 LYS 98 HB3 0.04 -0.19 0.14 -0.04 1.79 1.74 2k2cA4 LYS 98 HG2 0.01 -0.02 -0.18 -0.04 1.46 1.23 2k2cA4 LYS 98 HG3 0.03 0.04 -0.08 -0.04 1.46 1.41 2k2cA4 LYS 98 HD2 0.03 -0.07 0.06 -0.04 1.69 1.66 2k2cA4 LYS 98 HD3 0.02 0.01 0.05 -0.04 1.68 1.72 2k2cA4 LYS 98 HE2 0.02 0.03 -0.01 -0.04 2.99 2.98 2k2cA4 LYS 98 HE3 0.02 0.02 -0.01 -0.04 2.99 2.99 2k2cA4 GLN 99 H -0.11 -0.15 -0.59 -0.55 8.47 7.07 2k2cA4 GLN 99 HA -0.06 0.20 0.43 -0.75 4.36 4.17 2k2cA4 GLN 99 HB2 -0.25 0.10 -0.27 -0.04 2.15 1.68 2k2cA4 GLN 99 HB3 -0.15 -0.03 -0.08 -0.04 2.02 1.72 2k2cA4 GLN 99 HG2 -0.96 0.01 -0.31 -0.04 2.40 1.10 2k2cA4 GLN 99 HG3 -0.41 0.03 -0.24 -0.04 2.39 1.73 2k2cA4 GLN 99 HE21 -0.03 0.03 -0.08 -0.04 6.97 6.85 2k2cA4 GLN 99 HE22 -0.00 0.27 0.18 -0.04 7.69 8.10 2k2cA4 TYR 100 H -0.31 0.32 0.25 -0.55 8.29 8.00 2k2cA4 TYR 100 HA -0.07 0.12 0.84 -0.75 4.56 4.70 2k2cA4 TYR 100 HB2 -0.01 0.02 -0.04 -0.04 3.06 3.00 2k2cA4 TYR 100 HB3 -0.02 0.04 -0.01 -0.04 2.98 2.95 2k2cA4 TYR 100 HD2 -0.05 0.11 -0.04 -0.04 7.15 7.13 2k2cA4 TYR 100 HE2 -0.12 -0.04 -0.14 -0.04 6.85 6.51 2k2cA4 HIS 101 H 0.16 0.18 0.08 -0.55 8.41 8.29 2k2cA4 HIS 101 HA -0.05 0.22 0.88 -0.75 4.63 4.93 2k2cA4 HIS 101 HB2 0.14 -0.03 -0.03 -0.04 3.26 3.31 2k2cA4 HIS 101 HB3 0.08 -0.01 0.11 -0.04 3.20 3.34 2k2cA4 HIS 101 HD2 0.02 -0.05 -0.23 -0.04 6.97 6.67 2k2cA4 HIS 101 HE1 0.01 0.30 -0.36 -0.04 7.75 7.66 2k2cA4 CYS 102 H -0.30 0.52 0.19 -0.55 8.50 8.37 2k2cA4 CYS 102 HA -0.06 0.09 0.78 -0.75 4.58 4.63 2k2cA4 CYS 102 HB2 0.18 0.08 0.04 -0.04 2.97 3.23 2k2cA4 CYS 102 HB3 -0.09 0.02 0.16 -0.04 2.97 3.02 2k2cA4 GLU 103 H -0.10 0.21 0.13 -0.55 8.60 8.29 2k2cA4 GLU 103 HA -0.01 0.13 0.32 -0.75 4.29 3.97 2k2cA4 GLU 103 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 2k2cA4 GLU 103 HB3 0.05 0.06 0.02 -0.04 1.99 2.09 2k2cA4 GLU 103 HG2 0.22 0.01 -0.04 -0.04 2.34 2.49 2k2cA4 GLU 103 HG3 0.07 0.03 0.06 -0.04 2.34 2.47 2k2cA4 ASN 104 H -0.19 0.02 -0.05 -0.55 8.53 7.77 2k2cA4 ASN 104 HA -0.05 0.12 0.41 -0.75 4.76 4.49 2k2cA4 ASN 104 HB2 -0.49 -0.04 0.05 -0.04 2.88 2.36 2k2cA4 ASN 104 HB3 -0.04 0.11 0.02 -0.04 2.79 2.84 2k2cA4 ASN 104 HD21 -0.01 0.06 0.02 -0.04 7.03 7.06 2k2cA4 ASN 104 HD22 -0.03 -0.01 0.00 -0.04 7.74 7.66 2k2cA4 CYS 105 H -0.11 -0.04 -0.19 -0.55 8.50 7.61 2k2cA4 CYS 105 HA 0.02 0.18 0.59 -0.75 4.58 4.61 2k2cA4 CYS 105 HB2 -0.03 -0.03 0.04 -0.04 2.97 2.91 2k2cA4 CYS 105 HB3 0.01 0.01 0.09 -0.04 2.97 3.04 2k2cA4 GLY 106 H -0.11 0.11 -0.42 -0.55 8.43 7.47 2k2cA4 GLY 106 HA2 0.03 0.07 0.24 -0.51 4.01 3.83 2k2cA4 GLY 106 HA3 0.04 0.09 0.21 -0.51 4.01 3.84 2k2cA4 ILE 107 H -0.15 0.10 -0.22 -0.55 8.25 7.43 2k2cA4 ILE 107 HA 0.05 0.14 0.76 -0.75 4.18 4.37 2k2cA4 ILE 107 HB -0.04 -0.02 -0.03 -0.04 1.89 1.76 2k2cA4 ILE 107 HG12 -0.05 0.10 -0.21 -0.04 1.49 1.29 2k2cA4 ILE 107 HG13 -0.12 -0.08 -0.24 -0.04 1.21 0.74 2k2cA4 ILE 107 HG23 0.02 0.03 -0.15 -0.04 0.93 0.79 2k2cA4 ILE 107 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.72 2k2cA4 CYS 108 H 0.02 0.22 0.12 -0.55 8.50 8.32 2k2cA4 CYS 108 HA -0.30 0.30 0.73 -0.75 4.58 4.56 2k2cA4 CYS 108 HB2 -0.06 -0.02 -0.29 -0.04 2.97 2.56 2k2cA4 CYS 108 HB3 0.08 -0.04 -0.22 -0.04 2.97 2.75 2k2cA4 ARG 109 H -0.48 0.30 0.14 -0.55 8.46 7.87 2k2cA4 ARG 109 HA -0.09 0.15 0.79 -0.75 4.34 4.43 2k2cA4 ARG 109 HB2 -0.30 0.01 -0.05 -0.04 1.90 1.53 2k2cA4 ARG 109 HB3 -0.16 0.06 -0.04 -0.04 1.80 1.62 2k2cA4 ARG 109 HG2 -0.15 -0.08 -0.30 -0.04 1.67 1.11 2k2cA4 ARG 109 HG3 -0.10 0.04 -0.08 -0.04 1.67 1.49 2k2cA4 ARG 109 HD2 -0.04 0.00 0.01 -0.04 3.22 3.16 2k2cA4 ARG 109 HD3 -0.04 0.11 -0.04 -0.04 3.22 3.21 2k2cA4 ILE 110 H -0.09 0.16 0.09 -0.55 8.25 7.86 2k2cA4 ILE 110 HA -0.11 0.00 0.52 -0.75 4.18 3.84 2k2cA4 ILE 110 HB -0.09 0.01 0.22 -0.04 1.89 1.99 2k2cA4 ILE 110 HG12 -0.01 -0.05 0.10 -0.04 1.49 1.49 2k2cA4 ILE 110 HG13 -0.07 0.08 0.09 -0.04 1.21 1.28 2k2cA4 ILE 110 HG23 -0.05 0.03 0.01 -0.04 0.93 0.88 2k2cA4 ILE 110 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 2k2cA4 GLY 111 H -0.09 0.21 0.15 -0.55 8.43 8.15 2k2cA4 GLY 111 HA2 -0.21 0.10 0.53 -0.51 4.01 3.92 2k2cA4 GLY 111 HA3 -0.42 0.02 0.14 -0.51 4.01 3.24 2k2cA4 PRO 112 HA 0.08 0.13 0.55 -0.51 4.44 4.69 2k2cA4 PRO 112 HB2 0.11 -0.09 0.14 -0.04 2.28 2.40 2k2cA4 PRO 112 HB3 0.08 0.08 0.15 -0.04 2.02 2.29 2k2cA4 PRO 112 HG2 0.33 -0.08 0.20 -0.04 2.03 2.44 2k2cA4 PRO 112 HG3 0.16 0.09 0.12 -0.04 2.03 2.36 2k2cA4 PRO 112 HD2 0.22 0.10 0.20 -0.04 3.68 4.15 2k2cA4 PRO 112 HD3 0.08 0.17 0.15 -0.04 3.65 4.01 2k2cA4 LYS 113 H 0.07 0.43 0.39 -0.55 8.42 8.76 2k2cA4 LYS 113 HA -0.33 0.17 0.44 -0.75 4.32 3.84 2k2cA4 LYS 113 HB2 -0.09 0.01 0.08 -0.04 1.87 1.83 2k2cA4 LYS 113 HB3 0.07 0.08 0.12 -0.04 1.79 2.01 2k2cA4 LYS 113 HG2 0.03 -0.12 0.13 -0.04 1.46 1.46 2k2cA4 LYS 113 HG3 0.01 0.02 -0.15 -0.04 1.46 1.29 2k2cA4 LYS 113 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 2k2cA4 LYS 113 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 2k2cA4 LYS 113 HE2 0.10 0.00 -0.25 -0.04 2.99 2.80 2k2cA4 LYS 113 HE3 0.04 -0.02 -0.13 -0.04 2.99 2.83 2k2cA4 GLU 114 H 0.03 -0.02 -0.25 -0.55 8.60 7.82 2k2cA4 GLU 114 HA 0.00 0.13 0.52 -0.75 4.29 4.19 2k2cA4 GLU 114 HB2 0.01 0.04 -0.00 -0.04 2.09 2.10 2k2cA4 GLU 114 HB3 0.01 0.01 0.07 -0.04 1.99 2.05 2k2cA4 GLU 114 HG2 0.05 -0.11 -0.01 -0.04 2.34 2.23 2k2cA4 GLU 114 HG3 0.03 0.04 -0.02 -0.04 2.34 2.35 2k2cA4 ASP 115 H 0.09 0.17 -0.26 -0.55 8.40 7.85 2k2cA4 ASP 115 HA -0.02 0.11 0.67 -0.75 4.63 4.64 2k2cA4 ASP 115 HB2 0.05 -0.02 0.08 -0.04 2.71 2.78 2k2cA4 ASP 115 HB3 0.19 0.11 0.20 -0.04 2.70 3.16 2k2cA4 PHE 116 H 0.26 0.57 0.15 -0.55 8.34 8.78 2k2cA4 PHE 116 HA 0.07 0.09 0.66 -0.75 4.62 4.68 2k2cA4 PHE 116 HB2 -0.14 0.04 -0.07 -0.04 3.15 2.94 2k2cA4 PHE 116 HB3 -0.05 0.04 -0.11 -0.04 3.06 2.90 2k2cA4 PHE 116 HD2 0.05 0.12 -0.13 -0.04 7.28 7.28 2k2cA4 PHE 116 HE2 0.04 0.01 -0.04 -0.04 7.38 7.35 2k2cA4 PHE 116 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 2k2cA4 PHE 117 H 0.02 0.47 0.27 -0.55 8.34 8.56 2k2cA4 PHE 117 HA -0.08 0.18 0.76 -0.75 4.62 4.73 2k2cA4 PHE 117 HB2 -0.02 0.00 -0.03 -0.04 3.15 3.06 2k2cA4 PHE 117 HB3 -0.06 0.10 -0.21 -0.04 3.06 2.85 2k2cA4 PHE 117 HD2 -0.06 0.09 -0.31 -0.04 7.28 6.96 2k2cA4 PHE 117 HE2 -0.06 0.06 -0.24 -0.04 7.38 7.10 2k2cA4 PHE 117 HZ -0.15 0.02 -0.12 -0.04 7.32 7.03 2k2cA4 HIS 118 H 0.16 0.19 0.10 -0.55 8.41 8.31 2k2cA4 HIS 118 HA -0.16 0.15 0.87 -0.75 4.63 4.73 2k2cA4 HIS 118 HB2 0.02 -0.05 0.01 -0.04 3.26 3.20 2k2cA4 HIS 118 HB3 0.03 -0.02 0.10 -0.04 3.20 3.26 2k2cA4 HIS 118 HD2 0.03 -0.10 -0.25 -0.04 6.97 6.61 2k2cA4 HIS 118 HE1 0.00 0.25 -0.02 -0.04 7.75 7.94 2k2cA4 CYS 119 H -0.49 0.42 0.09 -0.55 8.50 7.97 2k2cA4 CYS 119 HA 0.09 -0.01 0.59 -0.75 4.58 4.50 2k2cA4 CYS 119 HB2 -0.19 0.45 0.13 -0.04 2.97 3.31 2k2cA4 CYS 119 HB3 -0.03 -0.30 -0.13 -0.04 2.97 2.47 2k2cA4 LEU 120 H 0.02 0.10 0.10 -0.55 8.37 8.05 2k2cA4 LEU 120 HA 0.04 0.17 0.54 -0.75 4.35 4.34 2k2cA4 LEU 120 HB2 0.08 0.04 0.05 -0.04 1.64 1.78 2k2cA4 LEU 120 HB3 0.04 -0.07 0.14 -0.04 1.64 1.71 2k2cA4 LEU 120 HG 0.03 0.02 -0.22 -0.04 1.64 1.43 2k2cA4 LEU 120 HD13 0.08 0.01 0.01 -0.04 0.93 0.98 2k2cA4 LEU 120 HD23 0.04 0.00 -0.01 -0.04 0.89 0.87 2k2cA4 LYS 121 H -0.00 0.02 0.04 -0.55 8.42 7.92 2k2cA4 LYS 121 HA -0.01 0.11 0.29 -0.75 4.32 3.96 2k2cA4 LYS 121 HB2 -0.06 -0.02 0.06 -0.04 1.87 1.82 2k2cA4 LYS 121 HB3 -0.04 0.06 0.03 -0.04 1.79 1.80 2k2cA4 LYS 121 HG2 -0.00 -0.09 0.09 -0.04 1.46 1.41 2k2cA4 LYS 121 HG3 -0.03 0.05 0.03 -0.04 1.46 1.47 2k2cA4 LYS 121 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 2k2cA4 LYS 121 HD3 0.00 -0.00 -0.06 -0.04 1.68 1.58 2k2cA4 LYS 121 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 2k2cA4 LYS 121 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 2k2cA4 CYS 122 H -0.04 -0.01 -0.28 -0.55 8.50 7.62 2k2cA4 CYS 122 HA -0.02 0.17 0.76 -0.75 4.58 4.74 2k2cA4 CYS 122 HB2 0.00 -0.00 0.06 -0.04 2.97 2.99 2k2cA4 CYS 122 HB3 -0.03 0.07 -0.02 -0.04 2.97 2.94 2k2cA4 ASN 123 H -0.01 0.18 -0.08 -0.55 8.53 8.07 2k2cA4 ASN 123 HA -0.16 0.36 -0.15 -0.75 4.76 4.06 2k2cA4 ASN 123 HB2 0.15 -0.05 0.10 -0.04 2.88 3.04 2k2cA4 ASN 123 HB3 0.05 0.08 0.04 -0.04 2.79 2.91 2k2cA4 ASN 123 HD21 0.07 0.00 -0.02 -0.04 7.03 7.04 2k2cA4 ASN 123 HD22 0.04 -0.01 -0.04 -0.04 7.74 7.68 2k2cA4 LEU 124 H -0.05 0.26 0.01 -0.55 8.37 8.05 2k2cA4 LEU 124 HA 0.01 0.05 0.78 -0.75 4.35 4.44 2k2cA4 LEU 124 HB2 -0.00 0.07 0.08 -0.04 1.64 1.75 2k2cA4 LEU 124 HB3 -0.03 -0.04 0.09 -0.04 1.64 1.63 2k2cA4 LEU 124 HG -0.02 0.23 -0.06 -0.04 1.64 1.75 2k2cA4 LEU 124 HD13 0.02 -0.04 0.08 -0.04 0.93 0.94 2k2cA4 LEU 124 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.77 2k2cA4 CYS 125 H 0.03 0.10 0.17 -0.55 8.50 8.25 2k2cA4 CYS 125 HA -0.23 0.14 0.99 -0.75 4.58 4.73 2k2cA4 CYS 125 HB2 0.12 -0.06 0.14 -0.04 2.97 3.13 2k2cA4 CYS 125 HB3 0.18 0.04 -0.04 -0.04 2.97 3.10 2k2cA4 LEU 126 H -0.69 0.40 0.24 -0.55 8.37 7.77 2k2cA4 LEU 126 HA -0.03 0.17 0.76 -0.75 4.35 4.50 2k2cA4 LEU 126 HB2 -0.34 0.02 -0.07 -0.04 1.64 1.21 2k2cA4 LEU 126 HB3 -0.01 -0.16 0.09 -0.04 1.64 1.52 2k2cA4 LEU 126 HG -0.04 0.13 -0.10 -0.04 1.64 1.59 2k2cA4 LEU 126 HD13 -0.13 -0.05 -0.44 -0.04 0.93 0.27 2k2cA4 LEU 126 HD23 0.02 -0.03 -0.19 -0.04 0.89 0.65 2k2cA4 ALA 127 H -0.09 0.11 0.14 -0.55 8.40 8.02 2k2cA4 ALA 127 HA -0.76 0.22 0.67 -0.75 4.34 3.72 2k2cA4 ALA 127 HB3 -0.52 0.01 0.08 -0.04 1.41 0.95 2k2cA4 MET 128 H -0.26 0.18 0.08 -0.55 8.47 7.92 2k2cA4 MET 128 HA -0.14 0.13 0.41 -0.75 4.52 4.16 2k2cA4 MET 128 HB2 -0.09 0.35 0.28 -0.04 2.15 2.65 2k2cA4 MET 128 HB3 -0.11 -0.08 0.13 -0.04 2.03 1.93 2k2cA4 MET 128 HG2 -0.10 -0.04 0.01 -0.04 2.63 2.46 2k2cA4 MET 128 HG3 -0.17 -0.03 0.14 -0.04 2.56 2.47 2k2cA4 MET 128 HE3 -0.10 0.07 0.06 -0.04 2.10 2.09 2k2cA4 ASN 129 H -0.13 0.06 -0.19 -0.55 8.53 7.72 2k2cA4 ASN 129 HA -0.07 0.19 0.67 -0.75 4.76 4.79 2k2cA4 ASN 129 HB2 -0.05 0.06 0.09 -0.04 2.88 2.94 2k2cA4 ASN 129 HB3 -0.06 0.02 0.07 -0.04 2.79 2.77 2k2cA4 ASN 129 HD21 -0.03 0.04 -0.03 -0.04 7.03 6.97 2k2cA4 ASN 129 HD22 -0.03 0.02 -0.05 -0.04 7.74 7.64 2k2cA4 LEU 130 H -0.06 0.21 -0.42 -0.55 8.37 7.55 2k2cA4 LEU 130 HA -0.04 0.14 0.55 -0.75 4.35 4.25 2k2cA4 LEU 130 HB2 -0.04 -0.14 0.14 -0.04 1.64 1.56 2k2cA4 LEU 130 HB3 0.01 0.04 0.06 -0.04 1.64 1.71 2k2cA4 LEU 130 HG -0.01 0.05 0.07 -0.04 1.64 1.72 2k2cA4 LEU 130 HD13 -0.01 -0.00 0.10 -0.04 0.93 0.99 2k2cA4 LEU 130 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 2k2cA4 GLN 131 H -0.08 0.19 -0.40 -0.55 8.47 7.63 2k2cA4 GLN 131 HA -0.20 0.05 0.35 -0.75 4.36 3.81 2k2cA4 GLN 131 HB2 -0.21 0.06 0.07 -0.04 2.15 2.03 2k2cA4 GLN 131 HB3 -0.32 0.01 -0.03 -0.04 2.02 1.64 2k2cA4 GLN 131 HG2 -1.18 -0.03 -0.02 -0.04 2.40 1.13 2k2cA4 GLN 131 HG3 -0.30 -0.02 0.11 -0.04 2.39 2.14 2k2cA4 GLN 131 HE21 -0.99 -0.01 -0.04 -0.04 6.97 5.88 2k2cA4 GLN 131 HE22 -0.35 0.01 0.01 -0.04 7.69 7.32 2k2cA4 GLY 132 H -0.12 0.17 -0.26 -0.55 8.43 7.67 2k2cA4 GLY 132 HA2 -0.07 0.08 0.23 -0.51 4.01 3.75 2k2cA4 GLY 132 HA3 -0.06 0.04 0.22 -0.51 4.01 3.70 2k2cA4 ARG 133 H -0.09 0.06 -0.53 -0.55 8.46 7.35 2k2cA4 ARG 133 HA 0.01 0.14 0.56 -0.75 4.34 4.30 2k2cA4 ARG 133 HB2 -0.02 -0.03 0.09 -0.04 1.90 1.91 2k2cA4 ARG 133 HB3 0.01 0.01 -0.04 -0.04 1.80 1.73 2k2cA4 ARG 133 HG2 -0.01 0.04 -0.06 -0.04 1.67 1.60 2k2cA4 ARG 133 HG3 -0.03 -0.00 0.01 -0.04 1.67 1.61 2k2cA4 ARG 133 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2k2cA4 ARG 133 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 2k2cA4 HIS 134 H -0.14 0.37 -0.07 -0.55 8.41 8.02 2k2cA4 HIS 134 HA 0.05 0.04 0.25 -0.75 4.63 4.21 2k2cA4 HIS 134 HB2 0.02 0.19 0.19 -0.04 3.26 3.62 2k2cA4 HIS 134 HB3 0.02 -0.10 0.17 -0.04 3.20 3.25 2k2cA4 HIS 134 HD2 0.01 0.04 -0.17 -0.04 6.97 6.80 2k2cA4 HIS 134 HE1 0.11 -0.10 0.01 -0.04 7.75 7.72 2k2cA4 LYS 135 H 0.03 0.12 -0.10 -0.55 8.42 7.92 2k2cA4 LYS 135 HA 0.04 0.16 0.80 -0.75 4.32 4.57 2k2cA4 LYS 135 HB2 0.02 0.03 0.07 -0.04 1.87 1.95 2k2cA4 LYS 135 HB3 0.02 -0.04 0.19 -0.04 1.79 1.92 2k2cA4 LYS 135 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.35 2k2cA4 LYS 135 HG3 0.02 0.04 0.03 -0.04 1.46 1.51 2k2cA4 LYS 135 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 2k2cA4 LYS 135 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 2k2cA4 LYS 135 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 2k2cA4 LYS 135 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 2k2cA4 CYS 136 H 0.05 0.40 -0.21 -0.55 8.50 8.19 2k2cA4 CYS 136 HA 0.01 0.19 0.63 -0.75 4.58 4.65 2k2cA4 CYS 136 HB2 0.04 0.02 -0.03 -0.04 2.97 2.95 2k2cA4 CYS 136 HB3 0.01 0.10 0.09 -0.04 2.97 3.12 2k2cA4 ILE 137 H 0.02 0.11 -0.28 -0.55 8.25 7.55 2k2cA4 ILE 137 HA 0.01 0.24 0.59 -0.75 4.18 4.26 2k2cA4 ILE 137 HB 0.01 0.03 0.03 -0.04 1.89 1.92 2k2cA4 ILE 137 HG12 0.01 0.06 0.00 -0.04 1.49 1.53 2k2cA4 ILE 137 HG13 0.02 -0.08 -0.02 -0.04 1.21 1.09 2k2cA4 ILE 137 HG23 0.01 0.02 -0.05 -0.04 0.93 0.87 2k2cA4 ILE 137 HD13 0.02 0.01 0.02 -0.04 0.88 0.89