============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 6 1.040 15.944 30.941 34.140 -99.200 -91.000 TRP6 6 1.020 13.632 31.348 33.882 -99.200 -91.000 TRP 42 1.040 40.827 28.759 4.210 -99.200 -91.000 TRP6 42 1.020 39.413 29.569 2.494 -99.200 -91.000 PHE 53 1.000 21.170 28.622 2.334 -99.200 -91.000 TYR 59 0.840 40.102 27.520 8.774 -99.200 -91.000 HIS 69 0.900 33.932 19.818 29.692 -99.200 -91.000 PHE 99 1.000 12.058 18.740 27.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k2bB1 PRO 1 HA 0.02 -0.06 0.14 -0.51 4.44 4.03 1k2bB1 PRO 1 HB2 0.02 -0.02 0.03 -0.04 2.28 2.28 1k2bB1 PRO 1 HB3 0.03 -0.02 0.06 -0.04 2.02 2.05 1k2bB1 PRO 1 HG2 0.01 -0.03 -0.21 -0.04 2.03 1.77 1k2bB1 PRO 1 HG3 0.03 -0.02 -0.03 -0.04 2.03 1.98 1k2bB1 PRO 1 HD2 -0.01 0.01 0.01 -0.04 3.68 3.64 1k2bB1 PRO 1 HD3 0.08 0.02 0.04 -0.04 3.65 3.75 1k2bB1 GLN 2 H 0.02 0.14 0.11 -0.55 8.47 8.19 1k2bB1 GLN 2 HA 0.01 0.18 0.85 -0.75 4.36 4.65 1k2bB1 GLN 2 HB2 0.02 0.02 0.02 -0.04 2.15 2.16 1k2bB1 GLN 2 HB3 0.03 -0.04 0.12 -0.04 2.02 2.09 1k2bB1 GLN 2 HG2 0.04 -0.06 -0.29 -0.04 2.40 2.05 1k2bB1 GLN 2 HG3 0.02 0.05 -0.04 -0.04 2.39 2.38 1k2bB1 GLN 2 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 1k2bB1 GLN 2 HE22 0.04 -0.02 -0.04 -0.04 7.69 7.62 1k2bB1 ILE 3 H 0.01 0.27 0.12 -0.55 8.25 8.10 1k2bB1 ILE 3 HA 0.03 0.11 0.94 -0.75 4.18 4.51 1k2bB1 ILE 3 HB -0.00 -0.01 0.14 -0.04 1.89 1.98 1k2bB1 ILE 3 HG12 0.02 0.03 -0.20 -0.04 1.49 1.29 1k2bB1 ILE 3 HG13 0.00 -0.01 -0.40 -0.04 1.21 0.76 1k2bB1 ILE 3 HG23 0.01 0.04 -0.02 -0.04 0.93 0.92 1k2bB1 ILE 3 HD13 -0.00 0.00 -0.08 -0.04 0.88 0.76 1k2bB1 THR 4 H 0.07 0.11 0.15 -0.55 8.28 8.06 1k2bB1 THR 4 HA -0.01 0.15 0.67 -0.75 4.39 4.45 1k2bB1 THR 4 HB 0.15 -0.08 0.15 -0.04 4.32 4.50 1k2bB1 THR 4 HG23 0.14 0.03 -0.01 -0.04 1.22 1.34 1k2bB1 LEU 5 H -0.34 0.12 0.13 -0.55 8.37 7.72 1k2bB1 LEU 5 HA -0.08 0.40 0.95 -0.75 4.35 4.87 1k2bB1 LEU 5 HB2 -0.32 -0.03 0.09 -0.04 1.64 1.34 1k2bB1 LEU 5 HB3 -0.17 0.02 0.15 -0.04 1.64 1.60 1k2bB1 LEU 5 HG -0.11 -0.05 -0.24 -0.04 1.64 1.20 1k2bB1 LEU 5 HD13 -0.11 -0.01 0.01 -0.04 0.93 0.78 1k2bB1 LEU 5 HD23 -0.06 0.04 -0.05 -0.04 0.89 0.78 1k2bB1 TRP 6 H 0.05 0.05 -0.13 -0.55 7.97 7.40 1k2bB1 TRP 6 HA -0.01 0.09 0.47 -0.75 4.62 4.42 1k2bB1 TRP 6 HB2 -0.00 0.00 0.03 -0.04 3.23 3.22 1k2bB1 TRP 6 HB3 -0.00 0.02 0.08 -0.04 3.23 3.28 1k2bB1 TRP 6 HD1 0.00 -0.01 0.02 -0.04 7.22 7.19 1k2bB1 TRP 6 HE1 0.00 0.02 0.02 -0.04 10.20 10.20 1k2bB1 TRP 6 HE3 -0.01 0.03 0.04 -0.04 7.59 7.61 1k2bB1 TRP 6 HZ2 -0.00 0.01 0.00 -0.04 7.44 7.41 1k2bB1 TRP 6 HZ3 -0.01 0.01 0.00 -0.04 7.13 7.09 1k2bB1 TRP 6 HH2 -0.01 0.01 -0.00 -0.04 7.19 7.15 1k2bB1 LYS 7 H 0.13 0.14 -0.20 -0.55 8.42 7.93 1k2bB1 LYS 7 HA 0.08 0.15 0.75 -0.75 4.32 4.54 1k2bB1 LYS 7 HB2 0.08 0.02 -0.02 -0.04 1.87 1.90 1k2bB1 LYS 7 HB3 0.05 0.01 0.09 -0.04 1.79 1.90 1k2bB1 LYS 7 HG2 0.08 0.07 -0.07 -0.04 1.46 1.50 1k2bB1 LYS 7 HG3 0.13 -0.11 -0.25 -0.04 1.46 1.19 1k2bB1 LYS 7 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 1k2bB1 LYS 7 HD3 0.04 0.01 0.00 -0.04 1.68 1.69 1k2bB1 LYS 7 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.92 1k2bB1 LYS 7 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1k2bB1 ARG 8 H 0.02 0.07 0.09 -0.55 8.46 8.09 1k2bB1 ARG 8 HA -0.00 0.12 0.41 -0.75 4.34 4.11 1k2bB1 ARG 8 HB2 0.01 -0.05 0.10 -0.04 1.90 1.92 1k2bB1 ARG 8 HB3 -0.00 0.02 -0.06 -0.04 1.80 1.72 1k2bB1 ARG 8 HG2 -0.01 0.04 0.01 -0.04 1.67 1.67 1k2bB1 ARG 8 HG3 0.00 -0.01 0.04 -0.04 1.67 1.66 1k2bB1 ARG 8 HD2 0.00 -0.01 0.01 -0.04 3.22 3.17 1k2bB1 ARG 8 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.14 1k2bB1 PRO 9 HA 0.01 0.15 0.62 -0.51 4.44 4.71 1k2bB1 PRO 9 HB2 -0.01 -0.05 0.23 -0.04 2.28 2.42 1k2bB1 PRO 9 HB3 -0.01 0.10 0.13 -0.04 2.02 2.21 1k2bB1 PRO 9 HG2 -0.01 -0.06 0.21 -0.04 2.03 2.12 1k2bB1 PRO 9 HG3 -0.02 0.06 0.17 -0.04 2.03 2.20 1k2bB1 PRO 9 HD2 -0.02 0.00 0.18 -0.04 3.68 3.81 1k2bB1 PRO 9 HD3 -0.02 0.22 0.20 -0.04 3.65 4.00 1k2bB1 LEU 10 H 0.01 0.47 -0.02 -0.55 8.37 8.28 1k2bB1 LEU 10 HA 0.00 0.24 0.86 -0.75 4.35 4.69 1k2bB1 LEU 10 HB2 0.01 0.01 0.07 -0.04 1.64 1.69 1k2bB1 LEU 10 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.57 1k2bB1 LEU 10 HG 0.00 -0.09 -0.25 -0.04 1.64 1.26 1k2bB1 LEU 10 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 1k2bB1 LEU 10 HD23 -0.00 0.00 -0.26 -0.04 0.89 0.58 1k2bB1 VAL 11 H 0.00 0.70 0.41 -0.55 8.24 8.81 1k2bB1 VAL 11 HA 0.01 0.16 0.79 -0.75 4.13 4.33 1k2bB1 VAL 11 HB 0.02 -0.03 0.09 -0.04 2.12 2.15 1k2bB1 VAL 11 HG13 0.01 0.03 -0.27 -0.04 0.97 0.69 1k2bB1 VAL 11 HG23 0.00 0.01 -0.22 -0.04 0.95 0.70 1k2bB1 THR 12 H 0.01 0.14 0.21 -0.55 8.28 8.10 1k2bB1 THR 12 HA 0.00 0.28 1.02 -0.75 4.39 4.94 1k2bB1 THR 12 HB 0.01 -0.08 0.13 -0.04 4.32 4.34 1k2bB1 THR 12 HG23 0.00 0.03 0.01 -0.04 1.22 1.22 1k2bB1 ILE 13 H -0.00 0.77 0.41 -0.55 8.25 8.88 1k2bB1 ILE 13 HA 0.01 0.24 1.02 -0.75 4.18 4.70 1k2bB1 ILE 13 HB -0.00 0.07 -0.01 -0.04 1.89 1.91 1k2bB1 ILE 13 HG12 -0.01 -0.01 -0.30 -0.04 1.49 1.13 1k2bB1 ILE 13 HG13 -0.01 -0.01 -0.35 -0.04 1.21 0.80 1k2bB1 ILE 13 HG23 0.00 -0.02 -0.28 -0.04 0.93 0.59 1k2bB1 ILE 13 HD13 -0.02 -0.01 -0.24 -0.04 0.88 0.57 1k2bB1 LYS 14 H -0.00 0.55 0.30 -0.55 8.42 8.72 1k2bB1 LYS 14 HA -0.01 0.31 0.81 -0.75 4.32 4.68 1k2bB1 LYS 14 HB2 -0.00 -0.01 -0.10 -0.04 1.87 1.72 1k2bB1 LYS 14 HB3 -0.00 -0.10 0.11 -0.04 1.79 1.75 1k2bB1 LYS 14 HG2 -0.01 -0.11 -0.30 -0.04 1.46 1.00 1k2bB1 LYS 14 HG3 -0.01 0.06 -0.32 -0.04 1.46 1.15 1k2bB1 LYS 14 HD2 -0.01 -0.04 -0.10 -0.04 1.69 1.50 1k2bB1 LYS 14 HD3 -0.01 0.06 -0.12 -0.04 1.68 1.57 1k2bB1 LYS 14 HE2 -0.01 0.02 -0.10 -0.04 2.99 2.87 1k2bB1 LYS 14 HE3 -0.00 -0.05 -0.10 -0.04 2.99 2.80 1k2bB1 ILE 15 H -0.02 0.87 0.21 -0.55 8.25 8.76 1k2bB1 ILE 15 HA -0.03 0.21 0.83 -0.75 4.18 4.44 1k2bB1 ILE 15 HB -0.03 -0.00 -0.16 -0.04 1.89 1.65 1k2bB1 ILE 15 HG12 -0.08 0.03 -0.15 -0.04 1.49 1.24 1k2bB1 ILE 15 HG13 -0.05 0.07 0.03 -0.04 1.21 1.22 1k2bB1 ILE 15 HG23 -0.04 0.01 -0.10 -0.04 0.93 0.76 1k2bB1 ILE 15 HD13 -0.08 -0.01 -0.14 -0.04 0.88 0.62 1k2bB1 GLY 16 H -0.03 0.28 0.18 -0.55 8.43 8.31 1k2bB1 GLY 16 HA2 -0.03 0.06 0.39 -0.51 4.01 3.91 1k2bB1 GLY 16 HA3 -0.05 0.14 0.43 -0.51 4.01 4.02 1k2bB1 GLY 17 H -0.02 0.02 -0.53 -0.55 8.43 7.36 1k2bB1 GLY 17 HA2 -0.01 -0.03 0.20 -0.51 4.01 3.66 1k2bB1 GLY 17 HA3 -0.01 0.14 0.57 -0.51 4.01 4.20 1k2bB1 GLN 18 H -0.02 0.58 -0.36 -0.55 8.47 8.13 1k2bB1 GLN 18 HA -0.01 0.10 0.82 -0.75 4.36 4.52 1k2bB1 GLN 18 HB2 -0.02 0.00 -0.02 -0.04 2.15 2.08 1k2bB1 GLN 18 HB3 -0.03 0.10 0.10 -0.04 2.02 2.15 1k2bB1 GLN 18 HG2 -0.02 0.18 -0.15 -0.04 2.40 2.36 1k2bB1 GLN 18 HG3 -0.01 -0.06 0.09 -0.04 2.39 2.36 1k2bB1 GLN 18 HE21 -0.02 -0.04 0.02 -0.04 6.97 6.90 1k2bB1 GLN 18 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.65 1k2bB1 LEU 19 H -0.01 0.12 0.20 -0.55 8.37 8.13 1k2bB1 LEU 19 HA -0.01 0.27 0.97 -0.75 4.35 4.83 1k2bB1 LEU 19 HB2 -0.01 -0.05 0.18 -0.04 1.64 1.73 1k2bB1 LEU 19 HB3 -0.01 0.01 0.01 -0.04 1.64 1.62 1k2bB1 LEU 19 HG -0.00 0.03 0.00 -0.04 1.64 1.63 1k2bB1 LEU 19 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.78 1k2bB1 LEU 19 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 1k2bB1 LYS 20 H -0.01 0.66 0.44 -0.55 8.42 8.96 1k2bB1 LYS 20 HA -0.01 0.13 0.68 -0.75 4.32 4.37 1k2bB1 LYS 20 HB2 -0.02 -0.06 -0.10 -0.04 1.87 1.66 1k2bB1 LYS 20 HB3 -0.02 0.03 0.10 -0.04 1.79 1.86 1k2bB1 LYS 20 HG2 -0.02 0.05 -0.01 -0.04 1.46 1.45 1k2bB1 LYS 20 HG3 -0.02 0.03 -0.58 -0.04 1.46 0.85 1k2bB1 LYS 20 HD2 -0.03 -0.04 -0.13 -0.04 1.69 1.44 1k2bB1 LYS 20 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 1k2bB1 LYS 20 HE2 -0.04 0.02 -0.10 -0.04 2.99 2.83 1k2bB1 LYS 20 HE3 -0.04 0.04 -0.10 -0.04 2.99 2.84 1k2bB1 GLU 21 H -0.01 0.20 0.23 -0.55 8.60 8.48 1k2bB1 GLU 21 HA -0.00 0.30 1.01 -0.75 4.29 4.85 1k2bB1 GLU 21 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.06 1k2bB1 GLU 21 HB3 -0.00 -0.03 0.15 -0.04 1.99 2.06 1k2bB1 GLU 21 HG2 -0.00 0.01 -0.08 -0.04 2.34 2.22 1k2bB1 GLU 21 HG3 0.00 0.04 -0.04 -0.04 2.34 2.30 1k2bB1 ALA 22 H -0.00 0.72 0.36 -0.55 8.40 8.94 1k2bB1 ALA 22 HA -0.01 0.21 0.74 -0.75 4.34 4.53 1k2bB1 ALA 22 HB3 -0.01 -0.02 -0.27 -0.04 1.41 1.07 1k2bB1 LEU 23 H -0.01 0.64 0.30 -0.55 8.37 8.75 1k2bB1 LEU 23 HA -0.01 0.28 0.85 -0.75 4.35 4.72 1k2bB1 LEU 23 HB2 -0.01 -0.03 -0.06 -0.04 1.64 1.51 1k2bB1 LEU 23 HB3 -0.01 -0.01 0.13 -0.04 1.64 1.71 1k2bB1 LEU 23 HG -0.01 0.10 -0.35 -0.04 1.64 1.34 1k2bB1 LEU 23 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.72 1k2bB1 LEU 23 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.71 1k2bB1 LEU 24 H -0.01 0.70 0.28 -0.55 8.37 8.80 1k2bB1 LEU 24 HA -0.01 0.05 0.59 -0.75 4.35 4.22 1k2bB1 LEU 24 HB2 -0.01 0.02 0.23 -0.04 1.64 1.83 1k2bB1 LEU 24 HB3 -0.02 -0.01 0.01 -0.04 1.64 1.58 1k2bB1 LEU 24 HG -0.01 0.08 0.01 -0.04 1.64 1.69 1k2bB1 LEU 24 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.82 1k2bB1 LEU 24 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.69 1k2bB1 ASP 25 H -0.01 0.76 0.31 -0.55 8.40 8.91 1k2bB1 ASP 25 HA -0.02 0.12 0.90 -0.75 4.63 4.88 1k2bB1 ASP 25 HB2 -0.02 0.07 -0.17 -0.04 2.71 2.56 1k2bB1 ASP 25 HB3 -0.02 0.04 0.08 -0.04 2.70 2.75 1k2bB1 THR 26 H -0.02 0.27 0.07 -0.55 8.28 8.05 1k2bB1 THR 26 HA -0.01 0.11 0.32 -0.75 4.39 4.05 1k2bB1 THR 26 HB -0.01 0.02 0.06 -0.04 4.32 4.36 1k2bB1 THR 26 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 1k2bB1 GLY 27 H -0.02 0.02 -0.47 -0.55 8.43 7.42 1k2bB1 GLY 27 HA2 -0.02 0.17 0.63 -0.51 4.01 4.28 1k2bB1 GLY 27 HA3 -0.02 -0.01 0.25 -0.51 4.01 3.72 1k2bB1 ALA 28 H -0.02 0.54 -0.29 -0.55 8.40 8.09 1k2bB1 ALA 28 HA -0.02 0.14 0.92 -0.75 4.34 4.62 1k2bB1 ALA 28 HB3 -0.02 0.05 0.05 -0.04 1.41 1.45 1k2bB1 ASP 29 H -0.01 0.20 0.15 -0.55 8.40 8.19 1k2bB1 ASP 29 HA -0.00 0.12 0.54 -0.75 4.63 4.53 1k2bB1 ASP 29 HB2 -0.00 -0.04 0.13 -0.04 2.71 2.76 1k2bB1 ASP 29 HB3 0.00 0.01 0.03 -0.04 2.70 2.71 1k2bB1 ASP 30 H -0.01 0.07 -0.05 -0.55 8.40 7.87 1k2bB1 ASP 30 HA 0.01 0.14 0.74 -0.75 4.63 4.77 1k2bB1 ASP 30 HB2 0.00 0.02 -0.12 -0.04 2.71 2.57 1k2bB1 ASP 30 HB3 0.01 0.05 -0.01 -0.04 2.70 2.72 1k2bB1 THR 31 H 0.01 0.26 0.13 -0.55 8.28 8.14 1k2bB1 THR 31 HA -0.00 0.21 0.87 -0.75 4.39 4.71 1k2bB1 THR 31 HB 0.01 0.18 0.27 -0.04 4.32 4.74 1k2bB1 THR 31 HG23 -0.00 0.05 -0.05 -0.04 1.22 1.18 1k2bB1 VAL 32 H -0.01 0.46 0.29 -0.55 8.24 8.44 1k2bB1 VAL 32 HA -0.00 0.32 1.07 -0.75 4.13 4.76 1k2bB1 VAL 32 HB -0.02 -0.01 0.08 -0.04 2.12 2.13 1k2bB1 VAL 32 HG13 -0.02 0.00 -0.23 -0.04 0.97 0.69 1k2bB1 VAL 32 HG23 -0.01 0.00 -0.29 -0.04 0.95 0.61 1k2bB1 ILE 33 H -0.02 0.88 0.38 -0.55 8.25 8.94 1k2bB1 ILE 33 HA -0.03 0.02 0.95 -0.75 4.18 4.38 1k2bB1 ILE 33 HB -0.05 0.04 0.01 -0.04 1.89 1.85 1k2bB1 ILE 33 HG12 -0.02 -0.06 -0.30 -0.04 1.49 1.06 1k2bB1 ILE 33 HG13 -0.04 0.01 -0.15 -0.04 1.21 0.99 1k2bB1 ILE 33 HG23 -0.05 0.07 -0.07 -0.04 0.93 0.84 1k2bB1 ILE 33 HD13 -0.02 0.01 -0.17 -0.04 0.88 0.66 1k2bB1 GLU 34 H -0.03 0.04 0.09 -0.55 8.60 8.16 1k2bB1 GLU 34 HA -0.03 0.17 0.52 -0.75 4.29 4.19 1k2bB1 GLU 34 HB2 -0.03 0.03 0.07 -0.04 2.09 2.12 1k2bB1 GLU 34 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.98 1k2bB1 GLU 34 HG2 -0.03 -0.13 -0.00 -0.04 2.34 2.14 1k2bB1 GLU 34 HG3 -0.03 0.20 -0.22 -0.04 2.34 2.25 1k2bB1 GLU 35 H -0.04 0.09 0.08 -0.55 8.60 8.19 1k2bB1 GLU 35 HA -0.07 0.00 0.28 -0.75 4.29 3.75 1k2bB1 GLU 35 HB2 -0.04 -0.02 0.08 -0.04 2.09 2.07 1k2bB1 GLU 35 HB3 -0.05 0.03 -0.02 -0.04 1.99 1.90 1k2bB1 GLU 35 HG2 -0.07 0.03 -0.04 -0.04 2.34 2.22 1k2bB1 GLU 35 HG3 -0.06 -0.05 -0.13 -0.04 2.34 2.06 1k2bB1 MET 36 H -0.08 0.31 0.22 -0.55 8.47 8.38 1k2bB1 MET 36 HA -0.04 0.04 0.35 -0.75 4.52 4.12 1k2bB1 MET 36 HB2 -0.06 -0.02 0.08 -0.04 2.15 2.10 1k2bB1 MET 36 HB3 -0.05 0.15 -0.16 -0.04 2.03 1.92 1k2bB1 MET 36 HG2 -0.10 0.06 -0.18 -0.04 2.63 2.37 1k2bB1 MET 36 HG3 -0.13 -0.03 -0.56 -0.04 2.56 1.80 1k2bB1 MET 36 HE3 -0.08 0.05 -0.16 -0.04 2.10 1.87 1k2bB1 SER 37 H -0.04 0.16 0.12 -0.55 8.46 8.16 1k2bB1 SER 37 HA -0.02 0.10 0.69 -0.75 4.49 4.51 1k2bB1 SER 37 HB2 -0.01 0.01 0.10 -0.04 3.95 4.01 1k2bB1 SER 37 HB3 0.01 0.03 -0.02 -0.04 3.93 3.91 1k2bB1 LEU 38 H -0.03 0.26 0.12 -0.55 8.37 8.18 1k2bB1 LEU 38 HA -0.13 0.20 0.87 -0.75 4.35 4.54 1k2bB1 LEU 38 HB2 -0.41 -0.01 -0.35 -0.04 1.64 0.82 1k2bB1 LEU 38 HB3 -0.98 -0.00 -0.06 -0.04 1.64 0.56 1k2bB1 LEU 38 HG -0.46 0.11 -0.15 -0.04 1.64 1.10 1k2bB1 LEU 38 HD13 -0.16 -0.00 -0.02 -0.04 0.93 0.70 1k2bB1 LEU 38 HD23 -0.69 -0.01 -0.15 -0.04 0.89 -0.01 1k2bB1 PRO 39 HA 0.09 0.03 0.62 -0.51 4.44 4.68 1k2bB1 PRO 39 HB2 0.03 0.00 0.11 -0.04 2.28 2.38 1k2bB1 PRO 39 HB3 0.04 0.02 0.09 -0.04 2.02 2.12 1k2bB1 PRO 39 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 1k2bB1 PRO 39 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 1k2bB1 PRO 39 HD2 -0.05 0.04 0.25 -0.04 3.68 3.88 1k2bB1 PRO 39 HD3 -0.05 0.22 0.23 -0.04 3.65 4.01 1k2bB1 GLY 40 H 0.18 0.14 0.21 -0.55 8.43 8.41 1k2bB1 GLY 40 HA2 0.13 -0.05 0.32 -0.51 4.01 3.90 1k2bB1 GLY 40 HA3 0.26 0.24 0.80 -0.51 4.01 4.80 1k2bB1 ARG 41 H 0.10 0.10 0.18 -0.55 8.46 8.28 1k2bB1 ARG 41 HA -0.04 0.10 0.71 -0.75 4.34 4.35 1k2bB1 ARG 41 HB2 -0.03 -0.02 0.12 -0.04 1.90 1.93 1k2bB1 ARG 41 HB3 -0.01 -0.03 0.14 -0.04 1.80 1.86 1k2bB1 ARG 41 HG2 -0.09 -0.03 0.00 -0.04 1.67 1.51 1k2bB1 ARG 41 HG3 -0.15 0.11 -0.11 -0.04 1.67 1.48 1k2bB1 ARG 41 HD2 -0.32 -0.03 0.17 -0.04 3.22 3.00 1k2bB1 ARG 41 HD3 -0.14 -0.04 0.08 -0.04 3.22 3.08 1k2bB1 TRP 42 H -0.49 0.18 0.22 -0.55 7.97 7.33 1k2bB1 TRP 42 HA -0.34 0.31 0.90 -0.75 4.62 4.74 1k2bB1 TRP 42 HB2 -0.62 -0.10 -0.14 -0.04 3.23 2.33 1k2bB1 TRP 42 HB3 -1.74 0.07 -0.34 -0.04 3.23 1.18 1k2bB1 TRP 42 HD1 -0.15 0.16 -0.07 -0.04 7.22 7.12 1k2bB1 TRP 42 HE1 0.01 -0.00 0.00 -0.04 10.20 10.17 1k2bB1 TRP 42 HE3 -0.13 -0.01 -0.52 -0.04 7.59 6.89 1k2bB1 TRP 42 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.37 1k2bB1 TRP 42 HZ3 -0.04 -0.01 -0.10 -0.04 7.13 6.94 1k2bB1 TRP 42 HH2 -0.01 -0.01 -0.03 -0.04 7.19 7.09 1k2bB1 LYS 43 H 0.19 0.45 0.32 -0.55 8.42 8.82 1k2bB1 LYS 43 HA -0.05 0.20 0.93 -0.75 4.32 4.65 1k2bB1 LYS 43 HB2 -0.02 0.00 -0.04 -0.04 1.87 1.77 1k2bB1 LYS 43 HB3 0.05 -0.05 0.10 -0.04 1.79 1.85 1k2bB1 LYS 43 HG2 0.06 0.25 -0.17 -0.04 1.46 1.56 1k2bB1 LYS 43 HG3 -0.01 -0.01 0.11 -0.04 1.46 1.51 1k2bB1 LYS 43 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.61 1k2bB1 LYS 43 HD3 0.03 -0.06 -0.04 -0.04 1.68 1.57 1k2bB1 LYS 43 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 1k2bB1 LYS 43 HE3 0.01 -0.05 0.01 -0.04 2.99 2.91 1k2bB1 PRO 44 HA 0.26 0.23 0.80 -0.51 4.44 5.22 1k2bB1 PRO 44 HB2 0.13 0.02 0.05 -0.04 2.28 2.43 1k2bB1 PRO 44 HB3 0.30 0.02 0.14 -0.04 2.02 2.43 1k2bB1 PRO 44 HG2 0.06 0.02 0.18 -0.04 2.03 2.24 1k2bB1 PRO 44 HG3 0.07 0.04 0.11 -0.04 2.03 2.21 1k2bB1 PRO 44 HD2 -0.02 0.10 0.30 -0.04 3.68 4.01 1k2bB1 PRO 44 HD3 0.03 0.14 0.14 -0.04 3.65 3.92 1k2bB1 LYS 45 H 0.09 0.71 0.48 -0.55 8.42 9.15 1k2bB1 LYS 45 HA 0.06 0.13 0.76 -0.75 4.32 4.52 1k2bB1 LYS 45 HB2 0.07 0.04 -0.16 -0.04 1.87 1.79 1k2bB1 LYS 45 HB3 0.06 -0.05 -0.09 -0.04 1.79 1.67 1k2bB1 LYS 45 HG2 0.06 0.03 -0.28 -0.04 1.46 1.23 1k2bB1 LYS 45 HG3 0.06 0.01 0.05 -0.04 1.46 1.54 1k2bB1 LYS 45 HD2 0.05 0.01 -0.08 -0.04 1.69 1.63 1k2bB1 LYS 45 HD3 0.05 -0.05 -0.15 -0.04 1.68 1.49 1k2bB1 LYS 45 HE2 0.04 -0.03 -0.11 -0.04 2.99 2.86 1k2bB1 LYS 45 HE3 0.05 0.05 -0.03 -0.04 2.99 3.01 1k2bB1 MET 46 H 0.07 0.23 0.17 -0.55 8.47 8.40 1k2bB1 MET 46 HA 0.09 0.33 1.08 -0.75 4.52 5.27 1k2bB1 MET 46 HB2 0.07 -0.05 0.09 -0.04 2.15 2.23 1k2bB1 MET 46 HB3 0.18 0.00 -0.04 -0.04 2.03 2.13 1k2bB1 MET 46 HG2 0.07 0.05 -0.01 -0.04 2.63 2.70 1k2bB1 MET 46 HG3 0.05 -0.03 -0.11 -0.04 2.56 2.43 1k2bB1 MET 46 HE3 0.00 -0.00 -0.11 -0.04 2.10 1.95 1k2bB1 ILE 47 H 0.10 0.60 0.28 -0.55 8.25 8.68 1k2bB1 ILE 47 HA 0.09 0.17 0.89 -0.75 4.18 4.57 1k2bB1 ILE 47 HB -0.03 0.03 0.03 -0.04 1.89 1.88 1k2bB1 ILE 47 HG12 0.02 0.02 -0.17 -0.04 1.49 1.32 1k2bB1 ILE 47 HG13 -0.03 -0.03 -0.21 -0.04 1.21 0.90 1k2bB1 ILE 47 HG23 0.03 -0.01 -0.23 -0.04 0.93 0.67 1k2bB1 ILE 47 HD13 -0.02 0.00 -0.22 -0.04 0.88 0.60 1k2bB1 GLY 48 H -0.19 0.17 0.18 -0.55 8.43 8.04 1k2bB1 GLY 48 HA2 -0.80 0.26 1.04 -0.51 4.01 4.00 1k2bB1 GLY 48 HA3 -1.33 0.03 0.25 -0.51 4.01 2.45 1k2bB1 GLY 49 H -0.35 0.63 0.23 -0.55 8.43 8.40 1k2bB1 GLY 49 HA2 -0.13 0.20 0.82 -0.51 4.01 4.39 1k2bB1 GLY 49 HA3 -0.12 -0.04 0.32 -0.51 4.01 3.66 1k2bB1 ILE 50 H -0.07 0.13 0.16 -0.55 8.25 7.92 1k2bB1 ILE 50 HA -0.05 0.13 0.33 -0.75 4.18 3.84 1k2bB1 ILE 50 HB -0.04 -0.01 0.15 -0.04 1.89 1.95 1k2bB1 ILE 50 HG12 -0.02 0.01 0.02 -0.04 1.49 1.46 1k2bB1 ILE 50 HG13 -0.02 0.03 0.06 -0.04 1.21 1.24 1k2bB1 ILE 50 HG23 -0.03 -0.01 -0.02 -0.04 0.93 0.84 1k2bB1 ILE 50 HD13 -0.03 0.01 0.02 -0.04 0.88 0.84 1k2bB1 GLY 51 H -0.05 0.02 -0.06 -0.55 8.43 7.79 1k2bB1 GLY 51 HA2 -0.01 0.18 0.46 -0.51 4.01 4.13 1k2bB1 GLY 51 HA3 -0.02 -0.00 0.26 -0.51 4.01 3.74 1k2bB1 GLY 52 H -0.10 0.12 -0.31 -0.55 8.43 7.59 1k2bB1 GLY 52 HA2 0.06 0.07 0.24 -0.51 4.01 3.87 1k2bB1 GLY 52 HA3 0.06 0.21 0.80 -0.51 4.01 4.57 1k2bB1 PHE 53 H 0.28 0.19 0.16 -0.55 8.34 8.42 1k2bB1 PHE 53 HA 0.00 0.26 1.12 -0.75 4.62 5.24 1k2bB1 PHE 53 HB2 0.00 -0.03 0.06 -0.04 3.15 3.15 1k2bB1 PHE 53 HB3 0.00 0.05 -0.08 -0.04 3.06 2.99 1k2bB1 PHE 53 HD2 0.00 -0.02 -0.26 -0.04 7.28 6.97 1k2bB1 PHE 53 HE2 0.00 0.02 -0.11 -0.04 7.38 7.25 1k2bB1 PHE 53 HZ 0.00 0.02 -0.07 -0.04 7.32 7.23 1k2bB1 ILE 54 H 0.08 0.71 0.38 -0.55 8.25 8.86 1k2bB1 ILE 54 HA 0.06 0.17 0.86 -0.75 4.18 4.52 1k2bB1 ILE 54 HB 0.01 0.06 0.08 -0.04 1.89 2.00 1k2bB1 ILE 54 HG12 -0.02 -0.00 -0.11 -0.04 1.49 1.32 1k2bB1 ILE 54 HG13 0.01 -0.06 -0.29 -0.04 1.21 0.83 1k2bB1 ILE 54 HG23 0.00 0.01 -0.24 -0.04 0.93 0.67 1k2bB1 ILE 54 HD13 -0.02 0.01 -0.30 -0.04 0.88 0.53 1k2bB1 LYS 55 H 0.03 0.15 0.20 -0.55 8.42 8.25 1k2bB1 LYS 55 HA 0.05 0.22 0.95 -0.75 4.32 4.79 1k2bB1 LYS 55 HB2 0.04 -0.03 0.11 -0.04 1.87 1.95 1k2bB1 LYS 55 HB3 0.02 -0.02 0.14 -0.04 1.79 1.88 1k2bB1 LYS 55 HG2 0.06 0.07 0.10 -0.04 1.46 1.64 1k2bB1 LYS 55 HG3 0.05 -0.04 0.02 -0.04 1.46 1.45 1k2bB1 LYS 55 HD2 0.01 -0.05 -0.12 -0.04 1.69 1.48 1k2bB1 LYS 55 HD3 0.00 0.11 -0.31 -0.04 1.68 1.44 1k2bB1 LYS 55 HE2 0.14 -0.02 0.12 -0.04 2.99 3.18 1k2bB1 LYS 55 HE3 0.13 -0.03 0.01 -0.04 2.99 3.05 1k2bB1 VAL 56 H 0.03 0.84 0.44 -0.55 8.24 9.01 1k2bB1 VAL 56 HA -0.05 0.25 0.85 -0.75 4.13 4.42 1k2bB1 VAL 56 HB -0.01 -0.03 -0.17 -0.04 2.12 1.88 1k2bB1 VAL 56 HG13 -0.00 -0.02 -0.48 -0.04 0.97 0.42 1k2bB1 VAL 56 HG23 0.03 -0.00 -0.33 -0.04 0.95 0.61 1k2bB1 ARG 57 H -0.12 0.67 0.33 -0.55 8.46 8.78 1k2bB1 ARG 57 HA -0.08 0.15 0.83 -0.75 4.34 4.49 1k2bB1 ARG 57 HB2 -0.30 -0.01 0.23 -0.04 1.90 1.78 1k2bB1 ARG 57 HB3 -0.95 0.01 -0.04 -0.04 1.80 0.79 1k2bB1 ARG 57 HG2 -2.30 -0.00 -0.06 -0.04 1.67 -0.73 1k2bB1 ARG 57 HG3 -0.68 0.01 -0.03 -0.04 1.67 0.93 1k2bB1 ARG 57 HD2 -0.62 0.02 0.01 -0.04 3.22 2.59 1k2bB1 ARG 57 HD3 -2.28 0.01 -0.03 -0.04 3.22 0.88 1k2bB1 GLN 58 H 0.14 0.94 0.32 -0.55 8.47 9.31 1k2bB1 GLN 58 HA 0.10 0.14 0.93 -0.75 4.36 4.78 1k2bB1 GLN 58 HB2 0.07 -0.03 -0.01 -0.04 2.15 2.15 1k2bB1 GLN 58 HB3 0.08 -0.00 0.18 -0.04 2.02 2.24 1k2bB1 GLN 58 HG2 0.07 -0.03 -0.39 -0.04 2.40 2.01 1k2bB1 GLN 58 HG3 0.07 -0.00 -0.12 -0.04 2.39 2.30 1k2bB1 GLN 58 HE21 0.04 0.01 -0.06 -0.04 6.97 6.91 1k2bB1 GLN 58 HE22 0.05 -0.04 -0.13 -0.04 7.69 7.53 1k2bB1 TYR 59 H 0.27 0.82 0.40 -0.55 8.29 9.23 1k2bB1 TYR 59 HA 0.13 0.23 0.94 -0.75 4.56 5.11 1k2bB1 TYR 59 HB2 0.04 0.01 0.18 -0.04 3.06 3.24 1k2bB1 TYR 59 HB3 0.06 0.07 -0.05 -0.04 2.98 3.02 1k2bB1 TYR 59 HD2 0.05 0.08 -0.20 -0.04 7.15 7.03 1k2bB1 TYR 59 HE2 -0.06 0.10 -0.19 -0.04 6.85 6.66 1k2bB1 ASP 60 H 0.12 0.24 0.14 -0.55 8.40 8.35 1k2bB1 ASP 60 HA 0.08 0.04 0.69 -0.75 4.63 4.69 1k2bB1 ASP 60 HB2 0.06 0.05 0.04 -0.04 2.71 2.82 1k2bB1 ASP 60 HB3 0.05 -0.02 0.03 -0.04 2.70 2.72 1k2bB1 GLN 61 H 0.05 0.02 -0.12 -0.55 8.47 7.88 1k2bB1 GLN 61 HA 0.04 0.01 0.09 -0.75 4.36 3.74 1k2bB1 GLN 61 HB2 0.04 -0.09 -0.32 -0.04 2.15 1.74 1k2bB1 GLN 61 HB3 0.04 0.10 0.02 -0.04 2.02 2.14 1k2bB1 GLN 61 HG2 0.03 0.01 0.00 -0.04 2.40 2.40 1k2bB1 GLN 61 HG3 0.03 0.01 -0.03 -0.04 2.39 2.36 1k2bB1 GLN 61 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1k2bB1 GLN 61 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 1k2bB1 ILE 62 H 0.06 0.51 -0.21 -0.55 8.25 8.06 1k2bB1 ILE 62 HA 0.04 0.12 0.64 -0.75 4.18 4.22 1k2bB1 ILE 62 HB 0.03 0.08 0.03 -0.04 1.89 1.99 1k2bB1 ILE 62 HG12 0.13 0.01 -0.40 -0.04 1.49 1.18 1k2bB1 ILE 62 HG13 0.03 -0.05 -0.08 -0.04 1.21 1.07 1k2bB1 ILE 62 HG23 -0.03 -0.02 -0.23 -0.04 0.93 0.61 1k2bB1 ILE 62 HD13 0.09 0.01 -0.07 -0.04 0.88 0.87 1k2bB1 ILE 63 H 0.01 0.15 0.22 -0.55 8.25 8.08 1k2bB1 ILE 63 HA 0.01 0.18 0.77 -0.75 4.18 4.39 1k2bB1 ILE 63 HB 0.01 -0.07 0.16 -0.04 1.89 1.95 1k2bB1 ILE 63 HG12 0.01 0.02 0.01 -0.04 1.49 1.49 1k2bB1 ILE 63 HG13 0.02 0.04 0.10 -0.04 1.21 1.33 1k2bB1 ILE 63 HG23 0.01 0.00 -0.10 -0.04 0.93 0.79 1k2bB1 ILE 63 HD13 0.01 -0.01 0.01 -0.04 0.88 0.86 1k2bB1 ILE 64 H 0.01 0.78 0.40 -0.55 8.25 8.89 1k2bB1 ILE 64 HA -0.00 0.25 0.96 -0.75 4.18 4.63 1k2bB1 ILE 64 HB -0.01 0.00 -0.26 -0.04 1.89 1.59 1k2bB1 ILE 64 HG12 0.00 0.00 -0.38 -0.04 1.49 1.07 1k2bB1 ILE 64 HG13 -0.01 0.15 -0.04 -0.04 1.21 1.26 1k2bB1 ILE 64 HG23 0.01 0.00 -0.13 -0.04 0.93 0.77 1k2bB1 ILE 64 HD13 -0.01 -0.03 -0.19 -0.04 0.88 0.60 1k2bB1 GLU 65 H 0.00 0.46 0.31 -0.55 8.60 8.83 1k2bB1 GLU 65 HA 0.02 0.32 0.86 -0.75 4.29 4.73 1k2bB1 GLU 65 HB2 0.00 0.03 -0.04 -0.04 2.09 2.04 1k2bB1 GLU 65 HB3 0.00 -0.08 0.12 -0.04 1.99 2.00 1k2bB1 GLU 65 HG2 0.02 -0.20 -0.32 -0.04 2.34 1.79 1k2bB1 GLU 65 HG3 0.00 0.08 -0.37 -0.04 2.34 2.02 1k2bB1 ILE 66 H 0.06 0.98 0.22 -0.55 8.25 8.96 1k2bB1 ILE 66 HA 0.03 0.13 0.91 -0.75 4.18 4.49 1k2bB1 ILE 66 HB 0.04 0.09 0.06 -0.04 1.89 2.04 1k2bB1 ILE 66 HG12 0.01 -0.03 -0.21 -0.04 1.49 1.21 1k2bB1 ILE 66 HG13 0.02 -0.08 -0.62 -0.04 1.21 0.49 1k2bB1 ILE 66 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.68 1k2bB1 ILE 66 HD13 0.01 0.01 -0.20 -0.04 0.88 0.65 1k2bB1 ALA 67 H 0.04 0.66 0.22 -0.55 8.40 8.77 1k2bB1 ALA 67 HA 0.05 0.01 0.38 -0.75 4.34 4.02 1k2bB1 ALA 67 HB3 0.07 0.04 0.04 -0.04 1.41 1.53 1k2bB1 GLY 68 H 0.03 0.04 -0.33 -0.55 8.43 7.62 1k2bB1 GLY 68 HA2 -0.03 -0.04 0.21 -0.51 4.01 3.64 1k2bB1 GLY 68 HA3 -0.05 0.14 0.49 -0.51 4.01 4.08 1k2bB1 HIS 69 H 0.13 0.34 -0.44 -0.55 8.41 7.90 1k2bB1 HIS 69 HA 0.00 0.15 0.91 -0.75 4.63 4.94 1k2bB1 HIS 69 HB2 0.00 0.10 0.09 -0.04 3.26 3.41 1k2bB1 HIS 69 HB3 0.00 0.05 -0.03 -0.04 3.20 3.17 1k2bB1 HIS 69 HD2 0.00 0.22 -0.12 -0.04 6.97 7.03 1k2bB1 HIS 69 HE1 0.00 -0.04 0.01 -0.04 7.75 7.68 1k2bB1 LYS 70 H 0.03 0.16 0.14 -0.55 8.42 8.20 1k2bB1 LYS 70 HA 0.03 0.16 0.77 -0.75 4.32 4.53 1k2bB1 LYS 70 HB2 0.00 -0.04 0.04 -0.04 1.87 1.83 1k2bB1 LYS 70 HB3 0.02 0.01 0.07 -0.04 1.79 1.85 1k2bB1 LYS 70 HG2 0.01 -0.04 -0.07 -0.04 1.46 1.31 1k2bB1 LYS 70 HG3 0.01 0.06 -0.18 -0.04 1.46 1.32 1k2bB1 LYS 70 HD2 0.01 -0.06 -0.11 -0.04 1.69 1.48 1k2bB1 LYS 70 HD3 0.01 0.22 -0.11 -0.04 1.68 1.76 1k2bB1 LYS 70 HE2 -0.00 -0.05 -0.17 -0.04 2.99 2.73 1k2bB1 LYS 70 HE3 -0.00 -0.04 -0.16 -0.04 2.99 2.75 1k2bB1 ALA 71 H 0.02 0.75 0.47 -0.55 8.40 9.10 1k2bB1 ALA 71 HA 0.02 0.15 0.66 -0.75 4.34 4.43 1k2bB1 ALA 71 HB3 0.02 0.00 -0.02 -0.04 1.41 1.37 1k2bB1 ILE 72 H 0.02 0.27 0.07 -0.55 8.25 8.06 1k2bB1 ILE 72 HA 0.02 0.33 0.65 -0.75 4.18 4.43 1k2bB1 ILE 72 HB 0.02 -0.02 0.11 -0.04 1.89 1.95 1k2bB1 ILE 72 HG12 0.01 0.02 -0.04 -0.04 1.49 1.45 1k2bB1 ILE 72 HG13 0.02 -0.07 -0.48 -0.04 1.21 0.63 1k2bB1 ILE 72 HG23 0.02 -0.03 -0.32 -0.04 0.93 0.56 1k2bB1 ILE 72 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79 1k2bB1 GLY 73 H 0.02 0.69 0.10 -0.55 8.43 8.70 1k2bB1 GLY 73 HA2 0.03 0.03 0.46 -0.51 4.01 4.02 1k2bB1 GLY 73 HA3 0.02 0.08 0.37 -0.51 4.01 3.97 1k2bB1 THR 74 H 0.03 0.14 0.16 -0.55 8.28 8.07 1k2bB1 THR 74 HA 0.07 0.30 0.68 -0.75 4.39 4.69 1k2bB1 THR 74 HB 0.04 -0.06 0.15 -0.04 4.32 4.41 1k2bB1 THR 74 HG23 0.06 0.01 -0.19 -0.04 1.22 1.07 1k2bB1 VAL 75 H 0.11 0.80 0.42 -0.55 8.24 9.02 1k2bB1 VAL 75 HA 0.03 0.08 0.82 -0.75 4.13 4.31 1k2bB1 VAL 75 HB 0.03 0.01 0.10 -0.04 2.12 2.22 1k2bB1 VAL 75 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.67 1k2bB1 VAL 75 HG23 0.00 0.02 -0.23 -0.04 0.95 0.70 1k2bB1 LEU 76 H 0.03 0.70 0.30 -0.55 8.37 8.85 1k2bB1 LEU 76 HA 0.09 0.25 0.97 -0.75 4.35 4.90 1k2bB1 LEU 76 HB2 0.02 -0.00 0.15 -0.04 1.64 1.75 1k2bB1 LEU 76 HB3 0.03 -0.03 -0.08 -0.04 1.64 1.52 1k2bB1 LEU 76 HG 0.03 0.01 -0.06 -0.04 1.64 1.58 1k2bB1 LEU 76 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.73 1k2bB1 LEU 76 HD23 0.06 0.01 -0.19 -0.04 0.89 0.72 1k2bB1 VAL 77 H 0.05 0.65 0.31 -0.55 8.24 8.70 1k2bB1 VAL 77 HA -0.03 0.34 1.04 -0.75 4.13 4.73 1k2bB1 VAL 77 HB 0.00 -0.06 0.16 -0.04 2.12 2.18 1k2bB1 VAL 77 HG13 -0.09 0.08 -0.19 -0.04 0.97 0.73 1k2bB1 VAL 77 HG23 -0.13 0.01 -0.22 -0.04 0.95 0.57 1k2bB1 GLY 78 H -0.04 0.74 0.23 -0.55 8.43 8.82 1k2bB1 GLY 78 HA2 -0.06 0.09 0.55 -0.51 4.01 4.08 1k2bB1 GLY 78 HA3 -0.04 0.09 0.30 -0.51 4.01 3.85 1k2bB1 PRO 79 HA -0.02 0.09 0.52 -0.51 4.44 4.52 1k2bB1 PRO 79 HB2 -0.01 0.03 0.18 -0.04 2.28 2.43 1k2bB1 PRO 79 HB3 -0.02 0.01 0.11 -0.04 2.02 2.09 1k2bB1 PRO 79 HG2 -0.01 0.00 0.08 -0.04 2.03 2.06 1k2bB1 PRO 79 HG3 -0.01 0.02 0.13 -0.04 2.03 2.13 1k2bB1 PRO 79 HD2 -0.02 0.31 0.23 -0.04 3.68 4.15 1k2bB1 PRO 79 HD3 -0.03 0.10 0.21 -0.04 3.65 3.88 1k2bB1 THR 80 H -0.02 0.48 -0.04 -0.55 8.28 8.14 1k2bB1 THR 80 HA -0.02 0.13 0.56 -0.75 4.39 4.30 1k2bB1 THR 80 HB -0.02 -0.06 -0.18 -0.04 4.32 4.02 1k2bB1 THR 80 HG23 -0.02 0.05 -0.40 -0.04 1.22 0.80 1k2bB1 PRO 81 HA -0.01 0.08 0.43 -0.51 4.44 4.43 1k2bB1 PRO 81 HB2 -0.01 0.02 -0.05 -0.04 2.28 2.19 1k2bB1 PRO 81 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1k2bB1 PRO 81 HG2 -0.02 0.00 0.06 -0.04 2.03 2.04 1k2bB1 PRO 81 HG3 -0.02 0.01 0.05 -0.04 2.03 2.03 1k2bB1 PRO 81 HD2 -0.02 0.05 0.20 -0.04 3.68 3.86 1k2bB1 PRO 81 HD3 -0.02 0.18 0.13 -0.04 3.65 3.90 1k2bB1 VAL 82 H -0.02 0.19 -0.22 -0.55 8.24 7.65 1k2bB1 VAL 82 HA -0.01 0.18 0.63 -0.75 4.13 4.17 1k2bB1 VAL 82 HB -0.01 0.00 0.06 -0.04 2.12 2.13 1k2bB1 VAL 82 HG13 -0.01 -0.00 -0.25 -0.04 0.97 0.66 1k2bB1 VAL 82 HG23 -0.02 0.00 -0.29 -0.04 0.95 0.60 1k2bB1 ASN 83 H -0.02 0.17 0.17 -0.55 8.53 8.31 1k2bB1 ASN 83 HA -0.02 0.15 0.69 -0.75 4.76 4.83 1k2bB1 ASN 83 HB2 -0.01 0.16 0.41 -0.04 2.88 3.39 1k2bB1 ASN 83 HB3 -0.02 -0.01 0.08 -0.04 2.79 2.80 1k2bB1 ASN 83 HD21 -0.02 -0.01 0.10 -0.04 7.03 7.06 1k2bB1 ASN 83 HD22 -0.02 0.43 0.23 -0.04 7.74 8.35 1k2bB1 ILE 84 H -0.02 0.79 0.43 -0.55 8.25 8.91 1k2bB1 ILE 84 HA -0.01 0.13 1.12 -0.75 4.18 4.66 1k2bB1 ILE 84 HB -0.02 0.04 0.03 -0.04 1.89 1.91 1k2bB1 ILE 84 HG12 -0.02 0.16 0.25 -0.04 1.49 1.83 1k2bB1 ILE 84 HG13 -0.02 -0.11 0.06 -0.04 1.21 1.11 1k2bB1 ILE 84 HG23 -0.02 0.06 -0.26 -0.04 0.93 0.67 1k2bB1 ILE 84 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 1k2bB1 ILE 85 H -0.01 0.71 0.20 -0.55 8.25 8.60 1k2bB1 ILE 85 HA -0.01 0.04 0.77 -0.75 4.18 4.22 1k2bB1 ILE 85 HB -0.01 -0.03 0.05 -0.04 1.89 1.86 1k2bB1 ILE 85 HG12 -0.01 -0.04 -0.30 -0.04 1.49 1.10 1k2bB1 ILE 85 HG13 -0.00 0.03 -0.23 -0.04 1.21 0.97 1k2bB1 ILE 85 HG23 -0.01 0.03 -0.17 -0.04 0.93 0.74 1k2bB1 ILE 85 HD13 -0.01 0.02 -0.28 -0.04 0.88 0.57 1k2bB1 GLY 86 H -0.00 0.03 -0.07 -0.55 8.43 7.84 1k2bB1 GLY 86 HA2 -0.01 0.31 0.63 -0.51 4.01 4.42 1k2bB1 GLY 86 HA3 -0.01 0.14 -0.15 -0.51 4.01 3.48 1k2bB1 ARG 87 H -0.01 0.76 0.17 -0.55 8.46 8.83 1k2bB1 ARG 87 HA -0.01 -0.00 0.28 -0.75 4.34 3.86 1k2bB1 ARG 87 HB2 -0.00 0.06 0.22 -0.04 1.90 2.14 1k2bB1 ARG 87 HB3 -0.00 -0.03 0.06 -0.04 1.80 1.79 1k2bB1 ARG 87 HG2 -0.01 -0.07 0.03 -0.04 1.67 1.58 1k2bB1 ARG 87 HG3 -0.01 0.19 0.08 -0.04 1.67 1.89 1k2bB1 ARG 87 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.15 1k2bB1 ARG 87 HD3 -0.00 0.11 0.05 -0.04 3.22 3.33 1k2bB1 ASP 88 H 0.00 0.37 -0.10 -0.55 8.40 8.13 1k2bB1 ASP 88 HA 0.01 0.08 0.41 -0.75 4.63 4.37 1k2bB1 ASP 88 HB2 0.01 -0.02 0.14 -0.04 2.71 2.80 1k2bB1 ASP 88 HB3 0.01 0.11 0.18 -0.04 2.70 2.96 1k2bB1 LEU 89 H 0.00 0.25 -0.36 -0.55 8.37 7.72 1k2bB1 LEU 89 HA 0.01 0.19 0.83 -0.75 4.35 4.62 1k2bB1 LEU 89 HB2 0.00 0.03 -0.06 -0.04 1.64 1.57 1k2bB1 LEU 89 HB3 0.01 0.03 -0.07 -0.04 1.64 1.56 1k2bB1 LEU 89 HG 0.01 -0.06 -0.15 -0.04 1.64 1.40 1k2bB1 LEU 89 HD13 0.01 0.01 -0.15 -0.04 0.93 0.76 1k2bB1 LEU 89 HD23 0.02 0.01 -0.28 -0.04 0.89 0.60 1k2bB1 MET 90 H -0.01 0.45 -0.01 -0.55 8.47 8.36 1k2bB1 MET 90 HA -0.02 0.05 0.35 -0.75 4.52 4.15 1k2bB1 MET 90 HB2 -0.01 -0.00 -0.06 -0.04 2.15 2.03 1k2bB1 MET 90 HB3 -0.02 0.01 -0.11 -0.04 2.03 1.87 1k2bB1 MET 90 HG2 -0.02 -0.02 -0.12 -0.04 2.63 2.43 1k2bB1 MET 90 HG3 -0.01 0.12 -0.28 -0.04 2.56 2.34 1k2bB1 MET 90 HE3 -0.02 0.01 -0.16 -0.04 2.10 1.89 1k2bB1 THR 91 H -0.01 0.53 -0.22 -0.55 8.28 8.03 1k2bB1 THR 91 HA -0.01 0.12 0.44 -0.75 4.39 4.19 1k2bB1 THR 91 HB -0.00 -0.03 0.03 -0.04 4.32 4.28 1k2bB1 THR 91 HG23 -0.00 0.02 0.05 -0.04 1.22 1.24 1k2bB1 GLN 92 H 0.00 0.13 -0.44 -0.55 8.47 7.61 1k2bB1 GLN 92 HA 0.01 0.02 0.36 -0.75 4.36 4.00 1k2bB1 GLN 92 HB2 0.01 0.15 0.18 -0.04 2.15 2.45 1k2bB1 GLN 92 HB3 0.02 -0.00 0.13 -0.04 2.02 2.12 1k2bB1 GLN 92 HG2 0.01 -0.03 0.09 -0.04 2.40 2.42 1k2bB1 GLN 92 HG3 0.01 0.22 0.22 -0.04 2.39 2.80 1k2bB1 GLN 92 HE21 0.02 0.42 0.08 -0.04 6.97 7.44 1k2bB1 GLN 92 HE22 0.01 0.02 0.09 -0.04 7.69 7.78 1k2bB1 ILE 93 H -0.01 0.27 -0.33 -0.55 8.25 7.62 1k2bB1 ILE 93 HA 0.02 0.18 0.75 -0.75 4.18 4.38 1k2bB1 ILE 93 HB -0.19 -0.00 0.11 -0.04 1.89 1.76 1k2bB1 ILE 93 HG12 -0.04 0.03 0.06 -0.04 1.49 1.50 1k2bB1 ILE 93 HG13 -0.10 -0.01 -0.16 -0.04 1.21 0.90 1k2bB1 ILE 93 HG23 0.04 0.02 -0.20 -0.04 0.93 0.75 1k2bB1 ILE 93 HD13 -0.09 -0.02 -0.08 -0.04 0.88 0.64 1k2bB1 GLY 94 H -0.02 0.41 -0.48 -0.55 8.43 7.79 1k2bB1 GLY 94 HA2 -0.02 0.03 0.26 -0.51 4.01 3.77 1k2bB1 GLY 94 HA3 -0.03 0.02 0.43 -0.51 4.01 3.92 1k2bB1 ALA 95 H -0.04 0.42 -0.08 -0.55 8.40 8.15 1k2bB1 ALA 95 HA -0.05 0.09 0.47 -0.75 4.34 4.10 1k2bB1 ALA 95 HB3 -0.04 -0.02 -0.02 -0.04 1.41 1.28 1k2bB1 THR 96 H -0.03 0.26 0.23 -0.55 8.28 8.19 1k2bB1 THR 96 HA -0.02 0.14 0.74 -0.75 4.39 4.50 1k2bB1 THR 96 HB -0.03 0.04 0.06 -0.04 4.32 4.35 1k2bB1 THR 96 HG23 -0.02 0.02 -0.16 -0.04 1.22 1.02 1k2bB1 LEU 97 H -0.01 0.16 0.15 -0.55 8.37 8.13 1k2bB1 LEU 97 HA 0.02 0.15 0.77 -0.75 4.35 4.54 1k2bB1 LEU 97 HB2 0.03 -0.02 0.12 -0.04 1.64 1.73 1k2bB1 LEU 97 HB3 0.11 0.01 -0.04 -0.04 1.64 1.67 1k2bB1 LEU 97 HG 0.01 -0.00 -0.08 -0.04 1.64 1.52 1k2bB1 LEU 97 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 1k2bB1 LEU 97 HD23 0.02 0.02 0.04 -0.04 0.89 0.93 1k2bB1 ASN 98 H 0.06 0.31 0.16 -0.55 8.53 8.51 1k2bB1 ASN 98 HA -0.12 0.12 0.79 -0.75 4.76 4.80 1k2bB1 ASN 98 HB2 0.00 0.02 -0.00 -0.04 2.88 2.86 1k2bB1 ASN 98 HB3 -0.04 -0.04 -0.00 -0.04 2.79 2.68 1k2bB1 ASN 98 HD21 -0.02 0.03 -0.30 -0.04 7.03 6.69 1k2bB1 ASN 98 HD22 -0.01 0.04 -0.37 -0.04 7.74 7.36 1k2bB1 PHE 99 H -0.31 0.12 0.03 -0.55 8.34 7.63 1k2bB1 PHE 99 HA -0.01 0.14 0.23 -0.75 4.62 4.22 1k2bB1 PHE 99 HB2 -0.02 0.01 0.08 -0.04 3.15 3.17 1k2bB1 PHE 99 HB3 -0.04 0.15 0.01 -0.04 3.06 3.14 1k2bB1 PHE 99 HD2 -0.02 0.00 -0.17 -0.04 7.28 7.05 1k2bB1 PHE 99 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.27 1k2bB1 PHE 99 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24