============================================================================= 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 -5.436 13.750 -3.909 -99.200 -91.000 TRP 21 1.040 6.704 3.075 -6.798 -99.200 -91.000 TRP6 21 1.020 7.304 2.689 -9.034 -99.200 -91.000 TYR 22 0.840 -2.174 -0.375 -9.223 -99.200 -91.000 TYR 23 0.840 1.539 -7.450 -8.857 -99.200 -91.000 PHE 33 1.000 -2.219 3.961 -5.781 -99.200 -91.000 TRP 34 1.040 -1.837 11.262 -7.870 -99.200 -91.000 TRP6 34 1.020 0.002 12.573 -7.248 -99.200 -91.000 TYR 35 0.840 -3.393 6.843 1.498 -99.200 -91.000 PHE 45 1.000 2.748 -2.430 -1.987 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kunA11 GLU 1 HA 0.02 -0.10 0.21 -0.75 4.29 3.67 1kunA11 GLU 1 HB2 0.01 -0.00 0.01 -0.04 2.09 2.07 1kunA11 GLU 1 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 1kunA11 GLU 1 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 1kunA11 GLU 1 HG3 0.02 -0.01 0.04 -0.04 2.34 2.34 1kunA11 THR 2 H 0.02 -0.00 0.08 -0.55 8.28 7.83 1kunA11 THR 2 HA 0.01 -0.04 0.35 -0.75 4.39 3.96 1kunA11 THR 2 HB 0.01 0.13 0.10 -0.04 4.32 4.52 1kunA11 THR 2 HG23 0.01 -0.02 0.05 -0.04 1.22 1.22 1kunA11 ASP 3 H 0.01 0.11 0.12 -0.55 8.40 8.09 1kunA11 ASP 3 HA 0.01 0.01 0.31 -0.75 4.63 4.21 1kunA11 ASP 3 HB2 0.02 0.10 -0.12 -0.04 2.71 2.68 1kunA11 ASP 3 HB3 0.03 -0.01 0.13 -0.04 2.70 2.80 1kunA11 ILE 4 H 0.03 0.07 -0.29 -0.55 8.25 7.51 1kunA11 ILE 4 HA 0.05 0.09 0.33 -0.75 4.18 3.89 1kunA11 ILE 4 HB 0.08 0.13 -0.02 -0.04 1.89 2.03 1kunA11 ILE 4 HG12 0.03 -0.07 0.03 -0.04 1.49 1.43 1kunA11 ILE 4 HG13 0.07 0.02 -0.10 -0.04 1.21 1.16 1kunA11 ILE 4 HG23 0.04 -0.01 0.02 -0.04 0.93 0.94 1kunA11 ILE 4 HD13 0.11 0.06 0.00 -0.04 0.88 1.01 1kunA11 CYS 5 H 0.03 0.03 -0.48 -0.55 8.50 7.53 1kunA11 CYS 5 HA 0.12 0.03 0.32 -0.75 4.58 4.30 1kunA11 CYS 5 HB2 -0.03 -0.00 -0.04 -0.04 2.97 2.85 1kunA11 CYS 5 HB3 -0.19 0.01 0.04 -0.04 2.97 2.79 1kunA11 LYS 6 H 0.06 0.61 -0.60 -0.55 8.42 7.95 1kunA11 LYS 6 HA 0.07 0.10 0.73 -0.75 4.32 4.47 1kunA11 LYS 6 HB2 0.04 0.17 0.08 -0.04 1.87 2.12 1kunA11 LYS 6 HB3 0.04 -0.05 0.14 -0.04 1.79 1.88 1kunA11 LYS 6 HG2 0.06 -0.02 -0.03 -0.04 1.46 1.43 1kunA11 LYS 6 HG3 0.09 -0.04 -0.50 -0.04 1.46 0.98 1kunA11 LYS 6 HD2 0.04 -0.00 -0.04 -0.04 1.69 1.65 1kunA11 LYS 6 HD3 0.03 -0.07 -0.02 -0.04 1.68 1.57 1kunA11 LYS 6 HE2 0.03 0.05 0.01 -0.04 2.99 3.03 1kunA11 LYS 6 HE3 0.03 -0.00 0.00 -0.04 2.99 2.97 1kunA11 LEU 7 H 0.07 0.43 -0.16 -0.55 8.37 8.17 1kunA11 LEU 7 HA 0.05 0.14 0.78 -0.75 4.35 4.56 1kunA11 LEU 7 HB2 0.06 0.05 0.22 -0.04 1.64 1.92 1kunA11 LEU 7 HB3 0.05 -0.08 0.08 -0.04 1.64 1.64 1kunA11 LEU 7 HG 0.05 0.06 -0.06 -0.04 1.64 1.64 1kunA11 LEU 7 HD13 0.04 -0.02 -0.00 -0.04 0.93 0.91 1kunA11 LEU 7 HD23 0.03 0.04 -0.16 -0.04 0.89 0.76 1kunA11 PRO 8 HA 0.22 0.08 -0.02 -0.51 4.44 4.21 1kunA11 PRO 8 HB2 -0.00 -0.02 0.05 -0.04 2.28 2.27 1kunA11 PRO 8 HB3 0.06 0.04 0.06 -0.04 2.02 2.13 1kunA11 PRO 8 HG2 0.01 0.01 -0.09 -0.04 2.03 1.92 1kunA11 PRO 8 HG3 0.02 0.02 0.03 -0.04 2.03 2.06 1kunA11 PRO 8 HD2 0.03 0.04 0.17 -0.04 3.68 3.89 1kunA11 PRO 8 HD3 0.04 0.38 0.20 -0.04 3.65 4.23 1kunA11 LYS 9 H -0.14 0.07 0.06 -0.55 8.42 7.86 1kunA11 LYS 9 HA -1.01 0.06 0.33 -0.75 4.32 2.94 1kunA11 LYS 9 HB2 -0.20 -0.01 0.19 -0.04 1.87 1.81 1kunA11 LYS 9 HB3 -0.35 0.00 0.08 -0.04 1.79 1.48 1kunA11 LYS 9 HG2 -1.16 0.04 0.01 -0.04 1.46 0.31 1kunA11 LYS 9 HG3 -0.21 -0.03 0.10 -0.04 1.46 1.27 1kunA11 LYS 9 HD2 -0.12 -0.00 0.04 -0.04 1.69 1.56 1kunA11 LYS 9 HD3 -0.21 0.02 0.01 -0.04 1.68 1.46 1kunA11 LYS 9 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.96 1kunA11 LYS 9 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94 1kunA11 ASP 10 H -0.28 0.28 0.31 -0.55 8.40 8.16 1kunA11 ASP 10 HA 0.05 0.07 0.85 -0.75 4.63 4.84 1kunA11 ASP 10 HB2 0.03 -0.00 -0.10 -0.04 2.71 2.59 1kunA11 ASP 10 HB3 0.04 0.26 0.15 -0.04 2.70 3.12 1kunA11 GLU 11 H 0.11 0.14 -0.00 -0.55 8.60 8.30 1kunA11 GLU 11 HA 0.06 0.36 0.16 -0.75 4.29 4.11 1kunA11 GLU 11 HB2 -0.06 -0.05 0.03 -0.04 2.09 1.96 1kunA11 GLU 11 HB3 -0.21 0.15 -0.30 -0.04 1.99 1.59 1kunA11 GLU 11 HG2 -0.23 -0.01 -0.05 -0.04 2.34 2.01 1kunA11 GLU 11 HG3 -0.12 -0.06 -0.24 -0.04 2.34 1.88 1kunA11 GLY 12 H 0.02 -0.01 -0.26 -0.55 8.43 7.64 1kunA11 GLY 12 HA2 0.01 -0.05 0.30 -0.51 4.01 3.76 1kunA11 GLY 12 HA3 -0.08 0.23 0.83 -0.51 4.01 4.48 1kunA11 THR 13 H -0.10 0.48 0.22 -0.55 8.28 8.33 1kunA11 THR 13 HA -0.03 0.22 0.86 -0.75 4.39 4.69 1kunA11 THR 13 HB -0.03 -0.02 -0.01 -0.04 4.32 4.22 1kunA11 THR 13 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 1kunA11 CYS 14 H -0.02 0.17 0.14 -0.55 8.50 8.24 1kunA11 CYS 14 HA -0.03 0.02 0.30 -0.75 4.58 4.12 1kunA11 CYS 14 HB2 -0.07 0.18 0.51 -0.04 2.97 3.55 1kunA11 CYS 14 HB3 -0.04 -0.18 0.38 -0.04 2.97 3.09 1kunA11 ARG 15 H -0.05 0.03 0.23 -0.55 8.46 8.11 1kunA11 ARG 15 HA -0.16 0.24 0.85 -0.75 4.34 4.51 1kunA11 ARG 15 HB2 -0.10 -0.03 0.09 -0.04 1.90 1.82 1kunA11 ARG 15 HB3 -0.21 -0.02 0.20 -0.04 1.80 1.73 1kunA11 ARG 15 HG2 -0.08 -0.06 -0.48 -0.04 1.67 1.00 1kunA11 ARG 15 HG3 -0.10 -0.02 -0.04 -0.04 1.67 1.47 1kunA11 ARG 15 HD2 -0.12 -0.02 -0.01 -0.04 3.22 3.03 1kunA11 ARG 15 HD3 -0.23 -0.04 0.05 -0.04 3.22 2.96 1kunA11 ASP 16 H -0.01 0.72 -0.11 -0.55 8.40 8.45 1kunA11 ASP 16 HA 0.05 0.05 0.47 -0.75 4.63 4.45 1kunA11 ASP 16 HB2 0.05 -0.03 -0.01 -0.04 2.71 2.67 1kunA11 ASP 16 HB3 0.03 0.00 -0.17 -0.04 2.70 2.52 1kunA11 PHE 17 H 0.11 0.28 -0.06 -0.55 8.34 8.12 1kunA11 PHE 17 HA 0.09 0.33 0.51 -0.75 4.62 4.80 1kunA11 PHE 17 HB2 -0.15 -0.08 0.15 -0.04 3.15 3.04 1kunA11 PHE 17 HB3 -0.11 0.01 0.03 -0.04 3.06 2.95 1kunA11 PHE 17 HD2 -0.40 -0.02 -0.21 -0.04 7.28 6.60 1kunA11 PHE 17 HE2 -0.21 0.01 -0.04 -0.04 7.38 7.10 1kunA11 PHE 17 HZ -0.13 -0.03 -0.01 -0.04 7.32 7.11 1kunA11 ILE 18 H 0.37 0.02 0.03 -0.55 8.25 8.11 1kunA11 ILE 18 HA 0.37 -0.04 0.33 -0.75 4.18 4.09 1kunA11 ILE 18 HB 0.14 -0.03 0.00 -0.04 1.89 1.95 1kunA11 ILE 18 HG12 0.07 -0.04 -0.20 -0.04 1.49 1.28 1kunA11 ILE 18 HG13 0.06 0.13 -0.34 -0.04 1.21 1.02 1kunA11 ILE 18 HG23 0.19 0.05 -0.56 -0.04 0.93 0.57 1kunA11 ILE 18 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 1kunA11 LEU 19 H 0.02 0.04 0.12 -0.55 8.37 8.01 1kunA11 LEU 19 HA -0.66 0.35 0.94 -0.75 4.35 4.22 1kunA11 LEU 19 HB2 -0.24 -0.08 0.16 -0.04 1.64 1.44 1kunA11 LEU 19 HB3 -0.46 0.02 -0.02 -0.04 1.64 1.14 1kunA11 LEU 19 HG -0.98 -0.09 -0.11 -0.04 1.64 0.42 1kunA11 LEU 19 HD13 -0.33 -0.01 -0.03 -0.04 0.93 0.51 1kunA11 LEU 19 HD23 -1.69 0.04 -0.14 -0.04 0.89 -0.95 1kunA11 LYS 20 H -0.48 0.70 0.36 -0.55 8.42 8.44 1kunA11 LYS 20 HA -0.01 0.21 0.92 -0.75 4.32 4.68 1kunA11 LYS 20 HB2 -0.44 0.02 -0.14 -0.04 1.87 1.27 1kunA11 LYS 20 HB3 0.01 0.01 -0.07 -0.04 1.79 1.70 1kunA11 LYS 20 HG2 -0.07 0.07 -0.40 -0.04 1.46 1.02 1kunA11 LYS 20 HG3 -0.18 0.08 -0.50 -0.04 1.46 0.81 1kunA11 LYS 20 HD2 -0.22 -0.06 -0.19 -0.04 1.69 1.19 1kunA11 LYS 20 HD3 -0.30 0.02 -0.19 -0.04 1.68 1.17 1kunA11 LYS 20 HE2 -0.04 0.04 -0.59 -0.04 2.99 2.36 1kunA11 LYS 20 HE3 -0.04 -0.11 -0.26 -0.04 2.99 2.54 1kunA11 TRP 21 H 0.43 0.57 0.11 -0.55 7.97 8.53 1kunA11 TRP 21 HA 0.23 0.35 0.87 -0.75 4.62 5.32 1kunA11 TRP 21 HB2 0.24 -0.15 -0.24 -0.04 3.23 3.04 1kunA11 TRP 21 HB3 0.18 -0.00 -0.24 -0.04 3.23 3.13 1kunA11 TRP 21 HD1 0.07 0.10 -0.82 -0.04 7.22 6.53 1kunA11 TRP 21 HE1 0.01 0.11 -0.06 -0.04 10.20 10.22 1kunA11 TRP 21 HE3 0.08 0.03 -0.38 -0.04 7.59 7.28 1kunA11 TRP 21 HZ2 0.00 0.02 -0.04 -0.04 7.44 7.38 1kunA11 TRP 21 HZ3 0.02 0.16 -0.09 -0.04 7.13 7.19 1kunA11 TRP 21 HH2 0.01 0.02 -0.03 -0.04 7.19 7.15 1kunA11 TYR 22 H 0.49 0.74 0.33 -0.55 8.29 9.29 1kunA11 TYR 22 HA 0.25 0.10 0.70 -0.75 4.56 4.85 1kunA11 TYR 22 HB2 -0.47 0.43 0.07 -0.04 3.06 3.05 1kunA11 TYR 22 HB3 -0.42 -0.07 -0.18 -0.04 2.98 2.27 1kunA11 TYR 22 HD2 -0.19 0.09 -0.14 -0.04 7.15 6.87 1kunA11 TYR 22 HE2 -0.11 -0.09 -0.14 -0.04 6.85 6.47 1kunA11 TYR 23 H 0.09 0.19 0.07 -0.55 8.29 8.09 1kunA11 TYR 23 HA -0.19 0.13 0.56 -0.75 4.56 4.30 1kunA11 TYR 23 HB2 0.03 -0.07 0.01 -0.04 3.06 2.99 1kunA11 TYR 23 HB3 -0.08 0.11 0.15 -0.04 2.98 3.11 1kunA11 TYR 23 HD2 -0.07 0.09 -0.19 -0.04 7.15 6.95 1kunA11 TYR 23 HE2 -0.05 0.05 -0.23 -0.04 6.85 6.58 1kunA11 ASP 24 H -0.65 0.65 0.29 -0.55 8.40 8.14 1kunA11 ASP 24 HA -0.37 0.23 0.80 -0.75 4.63 4.54 1kunA11 ASP 24 HB2 -0.28 0.06 -0.07 -0.04 2.71 2.37 1kunA11 ASP 24 HB3 -0.17 -0.07 0.13 -0.04 2.70 2.54 1kunA11 PRO 25 HA -0.20 0.07 0.40 -0.51 4.44 4.21 1kunA11 PRO 25 HB2 -0.02 0.03 -0.04 -0.04 2.28 2.21 1kunA11 PRO 25 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 1kunA11 PRO 25 HG2 -0.02 -0.05 0.07 -0.04 2.03 1.98 1kunA11 PRO 25 HG3 0.03 0.12 0.12 -0.04 2.03 2.26 1kunA11 PRO 25 HD2 -0.18 0.34 0.11 -0.04 3.68 3.91 1kunA11 PRO 25 HD3 -0.02 0.26 -0.02 -0.04 3.65 3.83 1kunA11 ASN 26 H -0.09 0.03 -0.67 -0.55 8.53 7.25 1kunA11 ASN 26 HA -0.03 0.07 0.37 -0.75 4.76 4.41 1kunA11 ASN 26 HB2 -0.03 -0.02 0.02 -0.04 2.88 2.81 1kunA11 ASN 26 HB3 -0.02 0.03 0.02 -0.04 2.79 2.78 1kunA11 ASN 26 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 1kunA11 ASN 26 HD22 0.01 0.04 -0.01 -0.04 7.74 7.74 1kunA11 THR 27 H -0.14 0.49 -0.05 -0.55 8.28 8.03 1kunA11 THR 27 HA -0.05 0.17 0.76 -0.75 4.39 4.52 1kunA11 THR 27 HB -0.04 -0.01 -0.04 -0.04 4.32 4.20 1kunA11 THR 27 HG23 -0.11 -0.06 -0.11 -0.04 1.22 0.90 1kunA11 LYS 28 H -0.25 0.29 -0.04 -0.55 8.42 7.86 1kunA11 LYS 28 HA -0.54 -0.02 0.14 -0.75 4.32 3.14 1kunA11 LYS 28 HB2 -0.03 0.20 -0.12 -0.04 1.87 1.89 1kunA11 LYS 28 HB3 0.07 -0.04 0.19 -0.04 1.79 1.97 1kunA11 LYS 28 HG2 -0.03 -0.03 0.06 -0.04 1.46 1.42 1kunA11 LYS 28 HG3 -0.04 0.10 -0.25 -0.04 1.46 1.22 1kunA11 LYS 28 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1kunA11 LYS 28 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.59 1kunA11 LYS 28 HE2 0.05 -0.03 0.00 -0.04 2.99 2.96 1kunA11 LYS 28 HE3 0.08 -0.00 0.03 -0.04 2.99 3.05 1kunA11 SER 29 H -0.34 0.06 -0.25 -0.55 8.46 7.38 1kunA11 SER 29 HA 0.10 0.19 0.60 -0.75 4.49 4.62 1kunA11 SER 29 HB2 -0.00 0.13 -0.13 -0.04 3.95 3.90 1kunA11 SER 29 HB3 -0.03 0.01 -0.12 -0.04 3.93 3.74 1kunA11 CYS 30 H 0.09 0.17 0.12 -0.55 8.50 8.33 1kunA11 CYS 30 HA -0.03 0.23 1.11 -0.75 4.58 5.13 1kunA11 CYS 30 HB2 0.30 -0.09 -0.06 -0.04 2.97 3.07 1kunA11 CYS 30 HB3 0.46 0.06 -0.13 -0.04 2.97 3.32 1kunA11 ALA 31 H 0.21 0.65 0.35 -0.55 8.40 9.07 1kunA11 ALA 31 HA 0.09 0.16 0.83 -0.75 4.34 4.67 1kunA11 ALA 31 HB3 0.16 0.02 0.00 -0.04 1.41 1.54 1kunA11 ARG 32 H -0.18 0.13 0.19 -0.55 8.46 8.05 1kunA11 ARG 32 HA -0.21 0.41 1.17 -0.75 4.34 4.95 1kunA11 ARG 32 HB2 -0.61 -0.10 0.09 -0.04 1.90 1.24 1kunA11 ARG 32 HB3 -0.52 0.01 -0.02 -0.04 1.80 1.23 1kunA11 ARG 32 HG2 -0.79 0.12 -0.14 -0.04 1.67 0.83 1kunA11 ARG 32 HG3 -1.71 -0.05 -0.29 -0.04 1.67 -0.43 1kunA11 ARG 32 HD2 -0.63 -0.01 -0.08 -0.04 3.22 2.46 1kunA11 ARG 32 HD3 -1.03 0.01 -0.16 -0.04 3.22 1.99 1kunA11 PHE 33 H -0.10 0.63 0.34 -0.55 8.34 8.67 1kunA11 PHE 33 HA -0.42 0.07 0.58 -0.75 4.62 4.09 1kunA11 PHE 33 HB2 -0.22 -0.07 0.08 -0.04 3.15 2.90 1kunA11 PHE 33 HB3 -0.31 -0.01 -0.35 -0.04 3.06 2.35 1kunA11 PHE 33 HD2 -0.10 -0.09 -0.18 -0.04 7.28 6.86 1kunA11 PHE 33 HE2 0.02 0.02 -0.39 -0.04 7.38 6.98 1kunA11 PHE 33 HZ -0.00 0.01 -0.07 -0.04 7.32 7.22 1kunA11 TRP 34 H -0.10 0.04 0.11 -0.55 7.97 7.48 1kunA11 TRP 34 HA -0.35 0.52 0.90 -0.75 4.62 4.93 1kunA11 TRP 34 HB2 -0.41 -0.07 0.07 -0.04 3.23 2.78 1kunA11 TRP 34 HB3 -0.54 0.01 0.10 -0.04 3.23 2.75 1kunA11 TRP 34 HD1 -0.19 -0.01 -0.01 -0.04 7.22 6.97 1kunA11 TRP 34 HE1 -0.06 -0.01 -0.06 -0.04 10.20 10.02 1kunA11 TRP 34 HE3 -0.02 0.21 -0.52 -0.04 7.59 7.23 1kunA11 TRP 34 HZ2 -0.02 -0.01 -0.07 -0.04 7.44 7.31 1kunA11 TRP 34 HZ3 0.02 -0.12 -0.16 -0.04 7.13 6.83 1kunA11 TRP 34 HH2 0.00 -0.02 -0.07 -0.04 7.19 7.07 1kunA11 TYR 35 H 0.17 0.26 0.35 -0.55 8.29 8.52 1kunA11 TYR 35 HA -0.13 0.28 0.97 -0.75 4.56 4.93 1kunA11 TYR 35 HB2 -0.14 -0.06 -0.07 -0.04 3.06 2.75 1kunA11 TYR 35 HB3 0.03 0.28 0.17 -0.04 2.98 3.42 1kunA11 TYR 35 HD2 0.01 0.17 0.09 -0.04 7.15 7.38 1kunA11 TYR 35 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.80 1kunA11 GLY 36 H -1.66 0.07 0.18 -0.55 8.43 6.47 1kunA11 GLY 36 HA2 0.01 0.11 0.31 -0.51 4.01 3.94 1kunA11 GLY 36 HA3 -0.27 -0.05 -0.43 -0.51 4.01 2.75 1kunA11 GLY 37 H -1.52 0.11 0.09 -0.55 8.43 6.56 1kunA11 GLY 37 HA2 0.06 0.04 0.38 -0.51 4.01 3.99 1kunA11 GLY 37 HA3 -0.07 -0.03 0.87 -0.51 4.01 4.26 1kunA11 CYS 38 H -0.07 0.25 0.13 -0.55 8.50 8.26 1kunA11 CYS 38 HA 0.01 -0.02 0.35 -0.75 4.58 4.17 1kunA11 CYS 38 HB2 -0.04 -0.02 -0.01 -0.04 2.97 2.87 1kunA11 CYS 38 HB3 -0.00 0.00 -0.04 -0.04 2.97 2.89 1kunA11 GLY 39 H -0.06 0.09 -0.39 -0.55 8.43 7.52 1kunA11 GLY 39 HA2 0.23 0.10 0.32 -0.51 4.01 4.14 1kunA11 GLY 39 HA3 0.08 0.11 0.64 -0.51 4.01 4.33 1kunA11 GLY 40 H 0.12 0.30 0.18 -0.55 8.43 8.49 1kunA11 GLY 40 HA2 0.07 0.01 0.30 -0.51 4.01 3.88 1kunA11 GLY 40 HA3 0.15 0.14 0.42 -0.51 4.01 4.22 1kunA11 ASN 41 H 0.11 0.18 0.12 -0.55 8.53 8.40 1kunA11 ASN 41 HA 0.05 0.15 0.78 -0.75 4.76 4.99 1kunA11 ASN 41 HB2 0.04 0.02 0.11 -0.04 2.88 3.02 1kunA11 ASN 41 HB3 0.05 -0.00 0.04 -0.04 2.79 2.84 1kunA11 ASN 41 HD21 0.04 -0.10 -0.10 -0.04 7.03 6.83 1kunA11 ASN 41 HD22 0.03 0.45 -0.10 -0.04 7.74 8.08 1kunA11 GLU 42 H 0.03 0.18 0.15 -0.55 8.60 8.42 1kunA11 GLU 42 HA -0.02 0.07 0.34 -0.75 4.29 3.93 1kunA11 GLU 42 HB2 0.04 0.02 0.16 -0.04 2.09 2.27 1kunA11 GLU 42 HB3 0.04 -0.02 0.22 -0.04 1.99 2.19 1kunA11 GLU 42 HG2 0.03 0.01 0.11 -0.04 2.34 2.45 1kunA11 GLU 42 HG3 0.03 0.00 0.09 -0.04 2.34 2.42 1kunA11 ASN 43 H -0.01 0.42 -0.70 -0.55 8.53 7.70 1kunA11 ASN 43 HA -0.18 0.08 0.80 -0.75 4.76 4.71 1kunA11 ASN 43 HB2 0.06 0.17 -0.09 -0.04 2.88 2.98 1kunA11 ASN 43 HB3 0.06 0.18 0.17 -0.04 2.79 3.15 1kunA11 ASN 43 HD21 0.17 0.54 -0.06 -0.04 7.03 7.64 1kunA11 ASN 43 HD22 -0.06 0.23 0.00 -0.04 7.74 7.87 1kunA11 LYS 44 H -0.64 0.15 -0.32 -0.55 8.42 7.06 1kunA11 LYS 44 HA 0.11 0.17 0.61 -0.75 4.32 4.46 1kunA11 LYS 44 HB2 -0.18 -0.06 0.09 -0.04 1.87 1.68 1kunA11 LYS 44 HB3 0.01 0.05 -0.03 -0.04 1.79 1.78 1kunA11 LYS 44 HG2 0.29 0.17 -0.70 -0.04 1.46 1.18 1kunA11 LYS 44 HG3 0.02 0.11 -0.12 -0.04 1.46 1.42 1kunA11 LYS 44 HD2 0.12 -0.11 -0.04 -0.04 1.69 1.61 1kunA11 LYS 44 HD3 0.39 0.12 -0.01 -0.04 1.68 2.14 1kunA11 LYS 44 HE2 0.19 0.00 0.04 -0.04 2.99 3.18 1kunA11 LYS 44 HE3 0.33 0.04 -0.02 -0.04 2.99 3.30 1kunA11 PHE 45 H 0.03 0.81 0.20 -0.55 8.34 8.83 1kunA11 PHE 45 HA 0.08 0.14 0.64 -0.75 4.62 4.72 1kunA11 PHE 45 HB2 0.21 0.05 0.00 -0.04 3.15 3.37 1kunA11 PHE 45 HB3 0.07 -0.23 0.12 -0.04 3.06 2.98 1kunA11 PHE 45 HD2 0.11 0.04 -0.17 -0.04 7.28 7.22 1kunA11 PHE 45 HE2 0.04 0.01 -0.09 -0.04 7.38 7.30 1kunA11 PHE 45 HZ 0.01 0.11 -0.04 -0.04 7.32 7.36 1kunA11 GLY 46 H 0.26 0.06 0.20 -0.55 8.43 8.41 1kunA11 GLY 46 HA2 0.20 0.25 0.70 -0.51 4.01 4.65 1kunA11 GLY 46 HA3 0.14 0.02 0.35 -0.51 4.01 4.01 1kunA11 SER 47 H 0.09 -0.01 0.14 -0.55 8.46 8.13 1kunA11 SER 47 HA -0.39 0.30 0.71 -0.75 4.49 4.36 1kunA11 SER 47 HB2 -0.04 0.19 -0.08 -0.04 3.95 3.98 1kunA11 SER 47 HB3 -0.14 -0.09 0.02 -0.04 3.93 3.69 1kunA11 GLN 48 H -1.09 0.27 0.11 -0.55 8.47 7.21 1kunA11 GLN 48 HA -0.82 0.08 0.32 -0.75 4.36 3.19 1kunA11 GLN 48 HB2 -1.13 0.07 0.11 -0.04 2.15 1.16 1kunA11 GLN 48 HB3 -0.49 -0.00 0.07 -0.04 2.02 1.55 1kunA11 GLN 48 HG2 -0.27 -0.04 -0.01 -0.04 2.40 2.04 1kunA11 GLN 48 HG3 -0.32 0.04 0.05 -0.04 2.39 2.12 1kunA11 GLN 48 HE21 -0.09 0.01 0.02 -0.04 6.97 6.87 1kunA11 GLN 48 HE22 -0.08 0.03 -0.00 -0.04 7.69 7.60 1kunA11 LYS 49 H -0.34 0.01 -0.43 -0.55 8.42 7.11 1kunA11 LYS 49 HA -0.19 0.14 0.48 -0.75 4.32 4.00 1kunA11 LYS 49 HB2 -0.15 -0.08 0.05 -0.04 1.87 1.65 1kunA11 LYS 49 HB3 -0.12 0.07 -0.06 -0.04 1.79 1.65 1kunA11 LYS 49 HG2 -0.10 0.03 -0.01 -0.04 1.46 1.35 1kunA11 LYS 49 HG3 -0.10 0.07 -0.01 -0.04 1.46 1.38 1kunA11 LYS 49 HD2 -0.19 -0.12 -0.06 -0.04 1.69 1.28 1kunA11 LYS 49 HD3 -0.11 0.07 -0.04 -0.04 1.68 1.56 1kunA11 LYS 49 HE2 -0.13 0.04 -0.05 -0.04 2.99 2.81 1kunA11 LYS 49 HE3 -0.19 -0.09 -0.51 -0.04 2.99 2.16 1kunA11 GLU 50 H -0.15 0.04 -0.08 -0.55 8.60 7.86 1kunA11 GLU 50 HA -0.17 0.10 0.37 -0.75 4.29 3.83 1kunA11 GLU 50 HB2 -0.02 -0.07 0.24 -0.04 2.09 2.20 1kunA11 GLU 50 HB3 -0.04 0.11 0.03 -0.04 1.99 2.05 1kunA11 GLU 50 HG2 0.08 0.10 0.09 -0.04 2.34 2.56 1kunA11 GLU 50 HG3 -0.03 0.06 0.06 -0.04 2.34 2.39 1kunA11 CYS 51 H -0.28 0.29 -0.27 -0.55 8.50 7.68 1kunA11 CYS 51 HA -1.13 0.03 0.20 -0.75 4.58 2.92 1kunA11 CYS 51 HB2 0.17 -0.01 -0.18 -0.04 2.97 2.91 1kunA11 CYS 51 HB3 -0.16 0.07 0.02 -0.04 2.97 2.87 1kunA11 GLU 52 H -0.22 0.68 -0.05 -0.55 8.60 8.46 1kunA11 GLU 52 HA -0.12 -0.02 0.40 -0.75 4.29 3.79 1kunA11 GLU 52 HB2 -0.14 -0.01 0.14 -0.04 2.09 2.05 1kunA11 GLU 52 HB3 -0.16 0.02 0.20 -0.04 1.99 2.02 1kunA11 GLU 52 HG2 -0.09 0.09 -0.08 -0.04 2.34 2.21 1kunA11 GLU 52 HG3 -0.07 -0.02 0.08 -0.04 2.34 2.28 1kunA11 LYS 53 H -0.21 0.67 -0.17 -0.55 8.42 8.15 1kunA11 LYS 53 HA -0.13 0.14 0.59 -0.75 4.32 4.17 1kunA11 LYS 53 HB2 -0.13 0.08 0.07 -0.04 1.87 1.85 1kunA11 LYS 53 HB3 -0.12 -0.02 -0.05 -0.04 1.79 1.56 1kunA11 LYS 53 HG2 -0.07 -0.04 -0.03 -0.04 1.46 1.27 1kunA11 LYS 53 HG3 -0.08 0.00 0.02 -0.04 1.46 1.36 1kunA11 LYS 53 HD2 -0.08 -0.03 -0.04 -0.04 1.69 1.50 1kunA11 LYS 53 HD3 -0.07 -0.05 -0.02 -0.04 1.68 1.50 1kunA11 LYS 53 HE2 -0.09 0.07 -0.07 -0.04 2.99 2.86 1kunA11 LYS 53 HE3 -0.11 -0.10 -0.35 -0.04 2.99 2.39 1kunA11 VAL 54 H -0.33 0.67 -0.05 -0.55 8.24 7.99 1kunA11 VAL 54 HA -0.13 0.04 0.55 -0.75 4.13 3.84 1kunA11 VAL 54 HB -0.72 0.06 0.08 -0.04 2.12 1.50 1kunA11 VAL 54 HG13 0.12 -0.02 -0.06 -0.04 0.97 0.96 1kunA11 VAL 54 HG23 -0.17 -0.03 -0.01 -0.04 0.95 0.70 1kunA11 CYS 55 H -0.33 0.57 -0.02 -0.55 8.50 8.17 1kunA11 CYS 55 HA -0.28 0.09 0.77 -0.75 4.58 4.40 1kunA11 CYS 55 HB2 -0.59 0.08 0.01 -0.04 2.97 2.43 1kunA11 CYS 55 HB3 -1.29 -0.02 -0.03 -0.04 2.97 1.59 1kunA11 ALA 56 H -0.23 0.25 0.01 -0.55 8.40 7.88 1kunA11 ALA 56 HA -0.12 0.13 0.79 -0.75 4.34 4.39 1kunA11 ALA 56 HB3 -0.06 -0.03 0.21 -0.04 1.41 1.49 1kunA11 PRO 57 HA -0.08 0.10 0.13 -0.51 4.44 4.08 1kunA11 PRO 57 HB2 -0.05 -0.03 0.19 -0.04 2.28 2.35 1kunA11 PRO 57 HB3 -0.06 0.05 0.05 -0.04 2.02 2.01 1kunA11 PRO 57 HG2 -0.05 -0.01 0.01 -0.04 2.03 1.94 1kunA11 PRO 57 HG3 -0.06 0.00 0.05 -0.04 2.03 1.98 1kunA11 PRO 57 HD2 -0.09 0.12 0.21 -0.04 3.68 3.88 1kunA11 PRO 57 HD3 -0.12 0.20 -0.28 -0.04 3.65 3.41 1kunA11 VAL 58 H -0.07 0.74 0.50 -0.55 8.24 8.87 1kunA11 VAL 58 HA -0.04 0.12 0.50 -0.75 4.13 3.96 1kunA11 VAL 58 HB -0.03 -0.05 0.04 -0.04 2.12 2.03 1kunA11 VAL 58 HG13 -0.03 -0.01 -0.28 -0.04 0.97 0.61 1kunA11 VAL 58 HG23 -0.04 0.03 -0.07 -0.04 0.95 0.82