============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 17 1.000 -6.249 13.166 -4.407 -99.200 -91.000 TRP 21 1.040 7.099 3.316 -6.455 -99.200 -91.000 TRP6 21 1.020 7.679 2.929 -8.695 -99.200 -91.000 TYR 22 0.840 -1.299 0.218 -9.179 -99.200 -91.000 TYR 23 0.840 0.819 -7.388 -8.083 -99.200 -91.000 PHE 33 1.000 -2.230 4.469 -5.873 -99.200 -91.000 TRP 34 1.040 -0.416 11.644 -8.021 -99.200 -91.000 TRP6 34 1.020 1.067 12.820 -6.648 -99.200 -91.000 TYR 35 0.840 -3.277 6.397 0.252 -99.200 -91.000 PHE 45 1.000 3.076 -2.404 -1.374 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kunA12 GLU 1 HA -0.01 -0.07 0.19 -0.75 4.29 3.65 1kunA12 GLU 1 HB2 0.00 0.01 0.00 -0.04 2.09 2.06 1kunA12 GLU 1 HB3 0.00 0.01 -0.05 -0.04 1.99 1.91 1kunA12 GLU 1 HG2 -0.00 0.00 0.01 -0.04 2.34 2.31 1kunA12 GLU 1 HG3 -0.00 0.01 0.02 -0.04 2.34 2.32 1kunA12 THR 2 H -0.01 0.11 0.04 -0.55 8.28 7.88 1kunA12 THR 2 HA 0.01 -0.02 0.21 -0.75 4.39 3.84 1kunA12 THR 2 HB 0.02 -0.02 0.00 -0.04 4.32 4.27 1kunA12 THR 2 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 1kunA12 ASP 3 H 0.00 -0.02 -0.29 -0.55 8.40 7.55 1kunA12 ASP 3 HA 0.02 0.24 0.51 -0.75 4.63 4.65 1kunA12 ASP 3 HB2 0.01 -0.15 0.15 -0.04 2.71 2.67 1kunA12 ASP 3 HB3 0.01 0.04 0.07 -0.04 2.70 2.79 1kunA12 ILE 4 H 0.02 0.19 0.09 -0.55 8.25 8.00 1kunA12 ILE 4 HA 0.05 0.06 0.35 -0.75 4.18 3.88 1kunA12 ILE 4 HB 0.08 0.01 -0.07 -0.04 1.89 1.87 1kunA12 ILE 4 HG12 0.02 -0.05 0.07 -0.04 1.49 1.49 1kunA12 ILE 4 HG13 0.06 0.08 -0.14 -0.04 1.21 1.17 1kunA12 ILE 4 HG23 0.03 0.01 0.09 -0.04 0.93 1.01 1kunA12 ILE 4 HD13 0.14 0.06 -0.01 -0.04 0.88 1.02 1kunA12 CYS 5 H 0.01 0.02 -0.39 -0.55 8.50 7.60 1kunA12 CYS 5 HA 0.11 0.05 0.28 -0.75 4.58 4.27 1kunA12 CYS 5 HB2 -0.08 -0.07 -0.06 -0.04 2.97 2.72 1kunA12 CYS 5 HB3 -0.46 0.11 0.08 -0.04 2.97 2.66 1kunA12 LYS 6 H 0.08 0.42 -0.95 -0.55 8.42 7.41 1kunA12 LYS 6 HA 0.11 0.12 0.79 -0.75 4.32 4.59 1kunA12 LYS 6 HB2 0.06 -0.14 -0.11 -0.04 1.87 1.64 1kunA12 LYS 6 HB3 0.05 0.22 -0.35 -0.04 1.79 1.67 1kunA12 LYS 6 HG2 0.03 0.19 0.08 -0.04 1.46 1.72 1kunA12 LYS 6 HG3 0.04 -0.07 -0.13 -0.04 1.46 1.27 1kunA12 LYS 6 HD2 0.03 -0.00 0.07 -0.04 1.69 1.75 1kunA12 LYS 6 HD3 0.03 -0.08 0.05 -0.04 1.68 1.64 1kunA12 LYS 6 HE2 0.03 -0.06 0.05 -0.04 2.99 2.97 1kunA12 LYS 6 HE3 0.05 0.03 0.17 -0.04 2.99 3.20 1kunA12 LEU 7 H 0.11 0.35 -0.03 -0.55 8.37 8.25 1kunA12 LEU 7 HA 0.05 0.06 0.56 -0.75 4.35 4.26 1kunA12 LEU 7 HB2 0.09 0.12 0.19 -0.04 1.64 2.00 1kunA12 LEU 7 HB3 0.04 0.01 0.15 -0.04 1.64 1.79 1kunA12 LEU 7 HG 0.06 0.06 0.07 -0.04 1.64 1.79 1kunA12 LEU 7 HD13 0.03 -0.05 0.03 -0.04 0.93 0.90 1kunA12 LEU 7 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1kunA12 PRO 8 HA 0.00 0.13 0.59 -0.51 4.44 4.65 1kunA12 PRO 8 HB2 -0.08 -0.09 0.20 -0.04 2.28 2.27 1kunA12 PRO 8 HB3 -0.02 0.04 0.16 -0.04 2.02 2.17 1kunA12 PRO 8 HG2 -0.03 0.12 -0.00 -0.04 2.03 2.08 1kunA12 PRO 8 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 1kunA12 PRO 8 HD2 0.02 0.05 0.22 -0.04 3.68 3.92 1kunA12 PRO 8 HD3 0.02 0.17 0.10 -0.04 3.65 3.90 1kunA12 LYS 9 H -0.27 0.05 0.11 -0.55 8.42 7.75 1kunA12 LYS 9 HA -0.56 0.22 0.54 -0.75 4.32 3.77 1kunA12 LYS 9 HB2 -0.60 -0.03 0.05 -0.04 1.87 1.25 1kunA12 LYS 9 HB3 -1.96 -0.01 0.03 -0.04 1.79 -0.19 1kunA12 LYS 9 HG2 -2.46 0.07 -0.12 -0.04 1.46 -1.09 1kunA12 LYS 9 HG3 -1.05 -0.02 -0.05 -0.04 1.46 0.30 1kunA12 LYS 9 HD2 -1.29 -0.00 -0.10 -0.04 1.69 0.25 1kunA12 LYS 9 HD3 -1.31 0.01 -0.10 -0.04 1.68 0.23 1kunA12 LYS 9 HE2 -0.21 0.02 -0.01 -0.04 2.99 2.75 1kunA12 LYS 9 HE3 -0.35 -0.01 0.00 -0.04 2.99 2.60 1kunA12 ASP 10 H -0.10 0.23 -0.04 -0.55 8.40 7.94 1kunA12 ASP 10 HA 0.08 0.19 0.73 -0.75 4.63 4.88 1kunA12 ASP 10 HB2 0.01 0.02 -0.22 -0.04 2.71 2.48 1kunA12 ASP 10 HB3 0.07 0.07 -0.00 -0.04 2.70 2.79 1kunA12 GLU 11 H 0.14 0.17 -0.28 -0.55 8.60 8.09 1kunA12 GLU 11 HA 0.47 0.24 0.47 -0.75 4.29 4.71 1kunA12 GLU 11 HB2 0.16 0.05 -0.02 -0.04 2.09 2.24 1kunA12 GLU 11 HB3 0.25 0.02 0.05 -0.04 1.99 2.27 1kunA12 GLU 11 HG2 0.05 0.01 -0.01 -0.04 2.34 2.35 1kunA12 GLU 11 HG3 0.08 0.03 0.02 -0.04 2.34 2.42 1kunA12 GLY 12 H 0.16 0.02 -0.55 -0.55 8.43 7.52 1kunA12 GLY 12 HA2 0.04 -0.11 -0.19 -0.51 4.01 3.24 1kunA12 GLY 12 HA3 -0.12 0.18 0.51 -0.51 4.01 4.08 1kunA12 THR 13 H -0.11 0.41 0.37 -0.55 8.28 8.40 1kunA12 THR 13 HA -0.02 0.17 0.76 -0.75 4.39 4.54 1kunA12 THR 13 HB -0.02 0.06 0.02 -0.04 4.32 4.34 1kunA12 THR 13 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 1kunA12 CYS 14 H -0.16 0.13 0.41 -0.55 8.50 8.33 1kunA12 CYS 14 HA -0.10 0.19 0.65 -0.75 4.58 4.56 1kunA12 CYS 14 HB2 -0.19 -0.01 0.07 -0.04 2.97 2.80 1kunA12 CYS 14 HB3 -0.13 -0.05 0.18 -0.04 2.97 2.93 1kunA12 ARG 15 H -0.17 0.13 0.14 -0.55 8.46 8.01 1kunA12 ARG 15 HA -0.72 0.24 0.85 -0.75 4.34 3.95 1kunA12 ARG 15 HB2 -0.02 -0.01 0.08 -0.04 1.90 1.92 1kunA12 ARG 15 HB3 0.15 0.01 0.21 -0.04 1.80 2.13 1kunA12 ARG 15 HG2 0.10 0.00 -0.03 -0.04 1.67 1.70 1kunA12 ARG 15 HG3 0.07 0.16 -0.11 -0.04 1.67 1.74 1kunA12 ARG 15 HD2 -0.07 -0.25 -0.30 -0.04 3.22 2.56 1kunA12 ARG 15 HD3 -0.01 0.00 -0.06 -0.04 3.22 3.11 1kunA12 ASP 16 H -0.32 0.12 -0.01 -0.55 8.40 7.63 1kunA12 ASP 16 HA -0.03 0.21 0.62 -0.75 4.63 4.68 1kunA12 ASP 16 HB2 -0.16 0.03 0.03 -0.04 2.71 2.58 1kunA12 ASP 16 HB3 -0.07 0.07 0.12 -0.04 2.70 2.78 1kunA12 PHE 17 H -0.48 0.06 -0.63 -0.55 8.34 6.74 1kunA12 PHE 17 HA -0.06 -0.01 -0.11 -0.75 4.62 3.68 1kunA12 PHE 17 HB2 -0.14 0.03 -0.19 -0.04 3.15 2.82 1kunA12 PHE 17 HB3 0.11 -0.00 -0.19 -0.04 3.06 2.93 1kunA12 PHE 17 HD2 -0.02 0.10 -0.16 -0.04 7.28 7.16 1kunA12 PHE 17 HE2 -0.02 0.05 0.04 -0.04 7.38 7.42 1kunA12 PHE 17 HZ -0.02 0.03 0.00 -0.04 7.32 7.28 1kunA12 ILE 18 H 0.20 0.43 0.37 -0.55 8.25 8.70 1kunA12 ILE 18 HA 0.33 -0.06 0.41 -0.75 4.18 4.10 1kunA12 ILE 18 HB 0.06 0.01 0.05 -0.04 1.89 1.97 1kunA12 ILE 18 HG12 -0.07 -0.04 -0.11 -0.04 1.49 1.23 1kunA12 ILE 18 HG13 -0.12 0.14 -0.39 -0.04 1.21 0.79 1kunA12 ILE 18 HG23 0.03 0.04 0.07 -0.04 0.93 1.02 1kunA12 ILE 18 HD13 0.16 -0.01 -0.28 -0.04 0.88 0.71 1kunA12 LEU 19 H -0.06 0.06 0.16 -0.55 8.37 7.98 1kunA12 LEU 19 HA -0.72 0.33 0.98 -0.75 4.35 4.18 1kunA12 LEU 19 HB2 -1.78 0.02 -0.01 -0.04 1.64 -0.17 1kunA12 LEU 19 HB3 -1.10 -0.09 0.09 -0.04 1.64 0.50 1kunA12 LEU 19 HG -0.43 0.08 -0.36 -0.04 1.64 0.89 1kunA12 LEU 19 HD13 -0.41 -0.02 -0.05 -0.04 0.93 0.41 1kunA12 LEU 19 HD23 -0.14 -0.01 0.04 -0.04 0.89 0.74 1kunA12 LYS 20 H -0.53 0.64 0.41 -0.55 8.42 8.38 1kunA12 LYS 20 HA -0.03 0.17 0.68 -0.75 4.32 4.38 1kunA12 LYS 20 HB2 -0.23 -0.03 -0.09 -0.04 1.87 1.47 1kunA12 LYS 20 HB3 0.05 -0.05 -0.01 -0.04 1.79 1.73 1kunA12 LYS 20 HG2 0.01 0.13 -0.03 -0.04 1.46 1.53 1kunA12 LYS 20 HG3 0.01 -0.04 -0.39 -0.04 1.46 1.00 1kunA12 LYS 20 HD2 -0.07 -0.05 -0.19 -0.04 1.69 1.35 1kunA12 LYS 20 HD3 0.02 -0.01 -0.61 -0.04 1.68 1.05 1kunA12 LYS 20 HE2 0.05 -0.07 -0.12 -0.04 2.99 2.81 1kunA12 LYS 20 HE3 0.08 -0.04 -0.09 -0.04 2.99 2.90 1kunA12 TRP 21 H 0.38 0.65 0.16 -0.55 7.97 8.61 1kunA12 TRP 21 HA 0.21 0.34 0.92 -0.75 4.62 5.33 1kunA12 TRP 21 HB2 0.18 -0.12 -0.36 -0.04 3.23 2.89 1kunA12 TRP 21 HB3 0.11 0.02 -0.27 -0.04 3.23 3.05 1kunA12 TRP 21 HD1 0.04 0.15 -0.76 -0.04 7.22 6.61 1kunA12 TRP 21 HE1 -0.01 0.15 -0.05 -0.04 10.20 10.25 1kunA12 TRP 21 HE3 0.03 0.09 -0.40 -0.04 7.59 7.27 1kunA12 TRP 21 HZ2 -0.01 0.06 -0.01 -0.04 7.44 7.44 1kunA12 TRP 21 HZ3 -0.00 0.16 -0.00 -0.04 7.13 7.25 1kunA12 TRP 21 HH2 -0.00 0.05 0.00 -0.04 7.19 7.20 1kunA12 TYR 22 H 0.50 0.77 0.33 -0.55 8.29 9.35 1kunA12 TYR 22 HA 0.49 0.06 0.67 -0.75 4.56 5.03 1kunA12 TYR 22 HB2 0.12 0.16 0.01 -0.04 3.06 3.31 1kunA12 TYR 22 HB3 0.37 -0.02 -0.22 -0.04 2.98 3.07 1kunA12 TYR 22 HD2 0.06 0.15 -0.26 -0.04 7.15 7.06 1kunA12 TYR 22 HE2 -0.06 0.04 -0.17 -0.04 6.85 6.62 1kunA12 TYR 23 H 0.41 0.17 0.06 -0.55 8.29 8.38 1kunA12 TYR 23 HA -0.17 0.18 0.61 -0.75 4.56 4.43 1kunA12 TYR 23 HB2 0.03 -0.08 -0.04 -0.04 3.06 2.93 1kunA12 TYR 23 HB3 0.09 0.05 0.06 -0.04 2.98 3.14 1kunA12 TYR 23 HD2 -0.03 -0.06 -0.25 -0.04 7.15 6.77 1kunA12 TYR 23 HE2 -0.03 0.21 -0.23 -0.04 6.85 6.76 1kunA12 ASP 24 H -0.68 0.67 0.32 -0.55 8.40 8.17 1kunA12 ASP 24 HA -0.19 0.26 0.70 -0.75 4.63 4.65 1kunA12 ASP 24 HB2 -0.59 0.05 -0.02 -0.04 2.71 2.11 1kunA12 ASP 24 HB3 -0.35 -0.08 0.18 -0.04 2.70 2.42 1kunA12 PRO 25 HA -0.19 0.08 0.40 -0.51 4.44 4.23 1kunA12 PRO 25 HB2 0.03 -0.02 0.06 -0.04 2.28 2.32 1kunA12 PRO 25 HB3 0.13 0.28 0.16 -0.04 2.02 2.55 1kunA12 PRO 25 HG2 0.02 -0.12 -0.03 -0.04 2.03 1.85 1kunA12 PRO 25 HG3 0.08 0.25 -0.18 -0.04 2.03 2.14 1kunA12 PRO 25 HD2 0.04 0.07 0.30 -0.04 3.68 4.05 1kunA12 PRO 25 HD3 0.07 0.19 -0.12 -0.04 3.65 3.76 1kunA12 ASN 26 H -0.12 -0.09 -0.80 -0.55 8.53 6.97 1kunA12 ASN 26 HA -0.03 0.19 0.63 -0.75 4.76 4.79 1kunA12 ASN 26 HB2 -0.03 -0.09 0.03 -0.04 2.88 2.75 1kunA12 ASN 26 HB3 -0.02 0.02 -0.00 -0.04 2.79 2.75 1kunA12 ASN 26 HD21 0.00 0.02 -0.04 -0.04 7.03 6.97 1kunA12 ASN 26 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.66 1kunA12 THR 27 H -0.13 0.01 0.05 -0.55 8.28 7.67 1kunA12 THR 27 HA -0.05 0.15 0.62 -0.75 4.39 4.35 1kunA12 THR 27 HB -0.07 0.02 -0.02 -0.04 4.32 4.20 1kunA12 THR 27 HG23 -0.05 -0.01 -0.02 -0.04 1.22 1.10 1kunA12 LYS 28 H -0.25 0.35 0.22 -0.55 8.42 8.18 1kunA12 LYS 28 HA -0.38 0.10 0.20 -0.75 4.32 3.48 1kunA12 LYS 28 HB2 -0.03 0.21 -0.12 -0.04 1.87 1.88 1kunA12 LYS 28 HB3 0.01 -0.05 0.25 -0.04 1.79 1.95 1kunA12 LYS 28 HG2 0.13 -0.03 0.09 -0.04 1.46 1.61 1kunA12 LYS 28 HG3 0.11 0.01 0.01 -0.04 1.46 1.55 1kunA12 LYS 28 HD2 0.03 -0.05 -0.00 -0.04 1.69 1.63 1kunA12 LYS 28 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.67 1kunA12 LYS 28 HE2 -0.01 0.01 -0.15 -0.04 2.99 2.81 1kunA12 LYS 28 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 1kunA12 SER 29 H -0.27 -0.01 0.04 -0.55 8.46 7.68 1kunA12 SER 29 HA 0.07 0.23 0.65 -0.75 4.49 4.69 1kunA12 SER 29 HB2 -0.02 0.12 -0.18 -0.04 3.95 3.83 1kunA12 SER 29 HB3 -0.04 0.00 -0.02 -0.04 3.93 3.83 1kunA12 CYS 30 H 0.00 0.17 0.13 -0.55 8.50 8.25 1kunA12 CYS 30 HA -0.17 0.28 1.14 -0.75 4.58 5.07 1kunA12 CYS 30 HB2 0.08 -0.08 0.00 -0.04 2.97 2.94 1kunA12 CYS 30 HB3 0.21 0.04 -0.19 -0.04 2.97 2.99 1kunA12 ALA 31 H -0.14 0.63 0.34 -0.55 8.40 8.68 1kunA12 ALA 31 HA 0.20 0.15 0.83 -0.75 4.34 4.77 1kunA12 ALA 31 HB3 0.04 0.02 -0.00 -0.04 1.41 1.43 1kunA12 ARG 32 H -0.21 0.13 0.18 -0.55 8.46 8.01 1kunA12 ARG 32 HA -0.35 0.33 1.09 -0.75 4.34 4.66 1kunA12 ARG 32 HB2 -0.67 -0.08 0.14 -0.04 1.90 1.26 1kunA12 ARG 32 HB3 -0.56 0.04 -0.04 -0.04 1.80 1.20 1kunA12 ARG 32 HG2 -1.30 0.19 -0.19 -0.04 1.67 0.32 1kunA12 ARG 32 HG3 -3.17 -0.13 -0.24 -0.04 1.67 -1.92 1kunA12 ARG 32 HD2 -0.60 0.03 -0.07 -0.04 3.22 2.53 1kunA12 ARG 32 HD3 -0.87 -0.01 -0.10 -0.04 3.22 2.19 1kunA12 PHE 33 H -0.22 0.71 0.39 -0.55 8.34 8.67 1kunA12 PHE 33 HA -0.21 0.10 0.60 -0.75 4.62 4.35 1kunA12 PHE 33 HB2 -0.09 -0.02 0.11 -0.04 3.15 3.11 1kunA12 PHE 33 HB3 -0.12 -0.01 -0.45 -0.04 3.06 2.44 1kunA12 PHE 33 HD2 0.05 0.05 -0.15 -0.04 7.28 7.19 1kunA12 PHE 33 HE2 0.08 0.10 -0.26 -0.04 7.38 7.26 1kunA12 PHE 33 HZ -0.09 0.02 -0.13 -0.04 7.32 7.08 1kunA12 TRP 34 H 0.28 0.12 0.16 -0.55 7.97 7.99 1kunA12 TRP 34 HA -0.17 0.37 0.84 -0.75 4.62 4.91 1kunA12 TRP 34 HB2 -0.00 -0.05 0.11 -0.04 3.23 3.25 1kunA12 TRP 34 HB3 0.04 -0.01 -0.09 -0.04 3.23 3.13 1kunA12 TRP 34 HD1 -0.05 -0.01 -0.02 -0.04 7.22 7.10 1kunA12 TRP 34 HE1 -0.06 0.00 -0.08 -0.04 10.20 10.02 1kunA12 TRP 34 HE3 0.00 0.14 -0.69 -0.04 7.59 7.00 1kunA12 TRP 34 HZ2 -0.05 0.00 -0.07 -0.04 7.44 7.29 1kunA12 TRP 34 HZ3 -0.01 -0.07 -0.08 -0.04 7.13 6.92 1kunA12 TRP 34 HH2 -0.03 0.00 -0.04 -0.04 7.19 7.08 1kunA12 TYR 35 H 0.12 0.92 0.37 -0.55 8.29 9.16 1kunA12 TYR 35 HA 0.24 0.15 0.74 -0.75 4.56 4.93 1kunA12 TYR 35 HB2 0.24 -0.07 -0.32 -0.04 3.06 2.87 1kunA12 TYR 35 HB3 -0.55 -0.02 -0.20 -0.04 2.98 2.17 1kunA12 TYR 35 HD2 -0.04 0.22 -0.04 -0.04 7.15 7.25 1kunA12 TYR 35 HE2 -0.02 -0.06 0.06 -0.04 6.85 6.79 1kunA12 GLY 36 H -0.13 0.81 0.17 -0.55 8.43 8.73 1kunA12 GLY 36 HA2 -0.55 0.11 0.45 -0.51 4.01 3.52 1kunA12 GLY 36 HA3 -1.00 -0.06 0.29 -0.51 4.01 2.74 1kunA12 GLY 37 H -0.99 0.65 -0.66 -0.55 8.43 6.88 1kunA12 GLY 37 HA2 -0.05 -0.18 0.83 -0.51 4.01 4.10 1kunA12 GLY 37 HA3 0.21 0.14 0.22 -0.51 4.01 4.07 1kunA12 CYS 38 H -0.05 0.09 0.09 -0.55 8.50 8.08 1kunA12 CYS 38 HA -0.02 0.14 0.45 -0.75 4.58 4.39 1kunA12 CYS 38 HB2 -0.03 0.02 0.16 -0.04 2.97 3.07 1kunA12 CYS 38 HB3 -0.02 0.07 0.17 -0.04 2.97 3.14 1kunA12 GLY 39 H 0.10 0.55 -0.34 -0.55 8.43 8.20 1kunA12 GLY 39 HA2 0.05 0.05 0.24 -0.51 4.01 3.84 1kunA12 GLY 39 HA3 0.03 0.17 0.80 -0.51 4.01 4.49 1kunA12 GLY 40 H 0.14 0.16 0.06 -0.55 8.43 8.25 1kunA12 GLY 40 HA2 0.04 0.16 0.79 -0.51 4.01 4.49 1kunA12 GLY 40 HA3 0.09 -0.01 0.22 -0.51 4.01 3.80 1kunA12 ASN 41 H 0.01 0.10 0.08 -0.55 8.53 8.17 1kunA12 ASN 41 HA -0.01 0.04 0.28 -0.75 4.76 4.31 1kunA12 ASN 41 HB2 0.00 -0.02 0.10 -0.04 2.88 2.92 1kunA12 ASN 41 HB3 0.00 0.05 0.10 -0.04 2.79 2.90 1kunA12 ASN 41 HD21 0.01 0.01 -0.11 -0.04 7.03 6.89 1kunA12 ASN 41 HD22 -0.01 0.04 -0.55 -0.04 7.74 7.18 1kunA12 GLU 42 H -0.02 0.12 0.10 -0.55 8.60 8.25 1kunA12 GLU 42 HA -0.13 0.18 0.47 -0.75 4.29 4.06 1kunA12 GLU 42 HB2 0.01 -0.03 0.12 -0.04 2.09 2.14 1kunA12 GLU 42 HB3 -0.03 0.03 0.17 -0.04 1.99 2.12 1kunA12 GLU 42 HG2 -0.00 0.03 0.03 -0.04 2.34 2.35 1kunA12 GLU 42 HG3 -0.03 0.07 -0.07 -0.04 2.34 2.27 1kunA12 ASN 43 H -0.06 0.18 -0.55 -0.55 8.53 7.56 1kunA12 ASN 43 HA 0.11 0.14 0.80 -0.75 4.76 5.06 1kunA12 ASN 43 HB2 0.11 -0.01 -0.06 -0.04 2.88 2.87 1kunA12 ASN 43 HB3 0.06 0.04 0.10 -0.04 2.79 2.95 1kunA12 ASN 43 HD21 0.17 0.46 -0.10 -0.04 7.03 7.52 1kunA12 ASN 43 HD22 0.42 0.31 -0.02 -0.04 7.74 8.41 1kunA12 LYS 44 H -0.56 0.27 -0.43 -0.55 8.42 7.14 1kunA12 LYS 44 HA 0.15 0.13 0.49 -0.75 4.32 4.34 1kunA12 LYS 44 HB2 -0.26 0.02 -0.03 -0.04 1.87 1.57 1kunA12 LYS 44 HB3 -0.18 0.03 -0.31 -0.04 1.79 1.29 1kunA12 LYS 44 HG2 -0.35 -0.04 0.08 -0.04 1.46 1.10 1kunA12 LYS 44 HG3 -0.34 -0.00 0.04 -0.04 1.46 1.11 1kunA12 LYS 44 HD2 -0.28 -0.23 -0.23 -0.04 1.69 0.90 1kunA12 LYS 44 HD3 -0.29 0.14 0.12 -0.04 1.68 1.60 1kunA12 LYS 44 HE2 -1.16 -0.04 0.03 -0.04 2.99 1.77 1kunA12 LYS 44 HE3 -1.65 -0.07 -0.09 -0.04 2.99 1.14 1kunA12 PHE 45 H 0.33 0.82 0.24 -0.55 8.34 9.17 1kunA12 PHE 45 HA 0.08 0.16 0.66 -0.75 4.62 4.77 1kunA12 PHE 45 HB2 0.19 0.07 0.03 -0.04 3.15 3.39 1kunA12 PHE 45 HB3 0.07 -0.19 0.15 -0.04 3.06 3.05 1kunA12 PHE 45 HD2 0.11 0.10 -0.05 -0.04 7.28 7.41 1kunA12 PHE 45 HE2 0.06 0.00 -0.04 -0.04 7.38 7.37 1kunA12 PHE 45 HZ 0.02 0.07 -0.00 -0.04 7.32 7.37 1kunA12 GLY 46 H 0.25 0.10 0.20 -0.55 8.43 8.43 1kunA12 GLY 46 HA2 0.20 0.21 0.64 -0.51 4.01 4.55 1kunA12 GLY 46 HA3 0.13 0.04 0.35 -0.51 4.01 4.01 1kunA12 SER 47 H 0.05 0.04 0.08 -0.55 8.46 8.09 1kunA12 SER 47 HA -0.78 0.25 0.65 -0.75 4.49 3.86 1kunA12 SER 47 HB2 -0.25 -0.15 -0.02 -0.04 3.95 3.49 1kunA12 SER 47 HB3 -0.38 0.04 0.09 -0.04 3.93 3.64 1kunA12 GLN 48 H -2.41 0.26 0.06 -0.55 8.47 5.83 1kunA12 GLN 48 HA -0.34 0.06 0.24 -0.75 4.36 3.56 1kunA12 GLN 48 HB2 -1.75 0.07 0.09 -0.04 2.15 0.51 1kunA12 GLN 48 HB3 -0.61 0.00 0.04 -0.04 2.02 1.41 1kunA12 GLN 48 HG2 -0.15 -0.07 -0.07 -0.04 2.40 2.07 1kunA12 GLN 48 HG3 0.06 0.04 -0.00 -0.04 2.39 2.44 1kunA12 GLN 48 HE21 -0.14 -0.06 0.03 -0.04 6.97 6.75 1kunA12 GLN 48 HE22 0.05 0.03 0.04 -0.04 7.69 7.76 1kunA12 LYS 49 H -0.46 0.07 -0.37 -0.55 8.42 7.11 1kunA12 LYS 49 HA -0.19 0.07 0.32 -0.75 4.32 3.76 1kunA12 LYS 49 HB2 -0.14 0.08 0.00 -0.04 1.87 1.78 1kunA12 LYS 49 HB3 -0.20 0.01 0.04 -0.04 1.79 1.60 1kunA12 LYS 49 HG2 -0.17 -0.26 -0.04 -0.04 1.46 0.95 1kunA12 LYS 49 HG3 -0.11 0.08 -0.18 -0.04 1.46 1.21 1kunA12 LYS 49 HD2 -0.10 0.06 -0.03 -0.04 1.69 1.58 1kunA12 LYS 49 HD3 -0.15 -0.03 -0.02 -0.04 1.68 1.43 1kunA12 LYS 49 HE2 -0.05 0.04 -0.04 -0.04 2.99 2.90 1kunA12 LYS 49 HE3 -0.06 0.05 -0.03 -0.04 2.99 2.91 1kunA12 GLU 50 H -0.18 0.20 -0.23 -0.55 8.60 7.84 1kunA12 GLU 50 HA -0.12 0.10 0.36 -0.75 4.29 3.88 1kunA12 GLU 50 HB2 0.02 0.01 0.23 -0.04 2.09 2.31 1kunA12 GLU 50 HB3 0.10 0.10 0.02 -0.04 1.99 2.17 1kunA12 GLU 50 HG2 0.14 -0.01 0.10 -0.04 2.34 2.53 1kunA12 GLU 50 HG3 0.03 0.11 0.06 -0.04 2.34 2.49 1kunA12 CYS 51 H -0.35 0.18 -0.13 -0.55 8.50 7.65 1kunA12 CYS 51 HA -1.72 0.04 0.26 -0.75 4.58 2.41 1kunA12 CYS 51 HB2 -0.09 -0.02 -0.11 -0.04 2.97 2.71 1kunA12 CYS 51 HB3 -0.11 0.15 -0.01 -0.04 2.97 2.96 1kunA12 GLU 52 H -0.22 0.65 -0.22 -0.55 8.60 8.26 1kunA12 GLU 52 HA -0.08 0.02 0.37 -0.75 4.29 3.84 1kunA12 GLU 52 HB2 -0.10 -0.07 -0.02 -0.04 2.09 1.87 1kunA12 GLU 52 HB3 -0.15 0.02 0.08 -0.04 1.99 1.90 1kunA12 GLU 52 HG2 -0.07 0.02 -0.12 -0.04 2.34 2.13 1kunA12 GLU 52 HG3 -0.06 -0.02 -0.04 -0.04 2.34 2.18 1kunA12 LYS 53 H -0.18 0.73 -0.05 -0.55 8.42 8.36 1kunA12 LYS 53 HA -0.10 0.06 0.51 -0.75 4.32 4.03 1kunA12 LYS 53 HB2 -0.11 0.08 0.14 -0.04 1.87 1.94 1kunA12 LYS 53 HB3 -0.10 -0.01 0.02 -0.04 1.79 1.66 1kunA12 LYS 53 HG2 -0.06 -0.04 0.03 -0.04 1.46 1.35 1kunA12 LYS 53 HG3 -0.06 0.04 0.13 -0.04 1.46 1.53 1kunA12 LYS 53 HD2 -0.06 -0.04 -0.00 -0.04 1.69 1.55 1kunA12 LYS 53 HD3 -0.06 -0.05 0.01 -0.04 1.68 1.54 1kunA12 LYS 53 HE2 -0.09 0.06 -0.27 -0.04 2.99 2.65 1kunA12 LYS 53 HE3 -0.09 0.03 -0.02 -0.04 2.99 2.86 1kunA12 VAL 54 H -0.28 0.33 -0.48 -0.55 8.24 7.27 1kunA12 VAL 54 HA -0.10 0.09 0.74 -0.75 4.13 4.11 1kunA12 VAL 54 HB -0.57 0.01 0.09 -0.04 2.12 1.61 1kunA12 VAL 54 HG13 0.14 -0.03 -0.05 -0.04 0.97 0.99 1kunA12 VAL 54 HG23 -0.04 -0.02 -0.09 -0.04 0.95 0.76 1kunA12 CYS 55 H -0.29 0.61 0.13 -0.55 8.50 8.40 1kunA12 CYS 55 HA -0.30 0.09 0.77 -0.75 4.58 4.38 1kunA12 CYS 55 HB2 -0.71 0.04 -0.01 -0.04 2.97 2.25 1kunA12 CYS 55 HB3 -1.59 0.01 0.03 -0.04 2.97 1.38 1kunA12 ALA 56 H -0.16 0.55 0.17 -0.55 8.40 8.41 1kunA12 ALA 56 HA -0.02 0.18 0.76 -0.75 4.34 4.50 1kunA12 ALA 56 HB3 -0.02 0.00 0.04 -0.04 1.41 1.40 1kunA12 PRO 57 HA -0.03 0.09 0.66 -0.51 4.44 4.65 1kunA12 PRO 57 HB2 -0.01 -0.00 0.12 -0.04 2.28 2.34 1kunA12 PRO 57 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 1kunA12 PRO 57 HG2 -0.01 -0.01 0.18 -0.04 2.03 2.15 1kunA12 PRO 57 HG3 0.00 0.03 0.12 -0.04 2.03 2.14 1kunA12 PRO 57 HD2 0.02 0.11 0.24 -0.04 3.68 4.00 1kunA12 PRO 57 HD3 0.01 0.15 0.13 -0.04 3.65 3.90 1kunA12 VAL 58 H -0.04 0.30 -0.08 -0.55 8.24 7.87 1kunA12 VAL 58 HA -0.03 0.20 0.60 -0.75 4.13 4.14 1kunA12 VAL 58 HB -0.05 -0.05 -0.03 -0.04 2.12 1.94 1kunA12 VAL 58 HG13 -0.06 -0.02 -0.53 -0.04 0.97 0.32 1kunA12 VAL 58 HG23 -0.06 0.07 0.04 -0.04 0.95 0.96