============================================================================= 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 -6.529 11.611 -2.718 -99.200 -91.000 TRP 21 1.040 6.898 2.950 -6.585 -99.200 -91.000 TRP6 21 1.020 7.323 2.494 -8.843 -99.200 -91.000 TYR 22 0.840 -1.961 -0.084 -8.975 -99.200 -91.000 TYR 23 0.840 1.183 -7.547 -8.110 -99.200 -91.000 PHE 33 1.000 -1.742 3.550 -5.955 -99.200 -91.000 TRP 34 1.040 -0.126 11.746 -7.961 -99.200 -91.000 TRP6 34 1.020 1.209 12.785 -6.348 -99.200 -91.000 TYR 35 0.840 -2.698 5.900 -0.353 -99.200 -91.000 PHE 45 1.000 3.201 -2.722 -1.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kunA15 GLU 1 HA 0.00 -0.08 0.23 -0.75 4.29 3.69 1kunA15 GLU 1 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 1kunA15 GLU 1 HB3 0.01 0.03 -0.02 -0.04 1.99 1.96 1kunA15 GLU 1 HG2 0.01 0.00 0.04 -0.04 2.34 2.34 1kunA15 GLU 1 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 1kunA15 THR 2 H -0.00 0.16 0.09 -0.55 8.28 7.97 1kunA15 THR 2 HA -0.02 0.01 0.28 -0.75 4.39 3.91 1kunA15 THR 2 HB 0.02 0.02 0.12 -0.04 4.32 4.44 1kunA15 THR 2 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.08 1kunA15 ASP 3 H 0.01 0.07 -0.59 -0.55 8.40 7.33 1kunA15 ASP 3 HA 0.02 0.18 0.22 -0.75 4.63 4.30 1kunA15 ASP 3 HB2 0.01 -0.10 0.10 -0.04 2.71 2.68 1kunA15 ASP 3 HB3 0.01 0.05 0.05 -0.04 2.70 2.77 1kunA15 ILE 4 H 0.02 0.14 0.02 -0.55 8.25 7.88 1kunA15 ILE 4 HA 0.04 0.01 0.42 -0.75 4.18 3.89 1kunA15 ILE 4 HB 0.03 -0.00 0.15 -0.04 1.89 2.03 1kunA15 ILE 4 HG12 0.16 0.09 -0.14 -0.04 1.49 1.56 1kunA15 ILE 4 HG13 0.03 -0.24 0.20 -0.04 1.21 1.17 1kunA15 ILE 4 HG23 0.02 0.03 -0.07 -0.04 0.93 0.87 1kunA15 ILE 4 HD13 0.09 0.02 -0.03 -0.04 0.88 0.93 1kunA15 CYS 5 H 0.02 0.09 -0.77 -0.55 8.50 7.29 1kunA15 CYS 5 HA 0.17 0.02 0.53 -0.75 4.58 4.55 1kunA15 CYS 5 HB2 -0.03 0.24 0.05 -0.04 2.97 3.19 1kunA15 CYS 5 HB3 -0.33 0.02 0.11 -0.04 2.97 2.73 1kunA15 LYS 6 H 0.09 0.53 -0.19 -0.55 8.42 8.30 1kunA15 LYS 6 HA 0.12 0.10 0.80 -0.75 4.32 4.58 1kunA15 LYS 6 HB2 0.05 0.11 0.12 -0.04 1.87 2.11 1kunA15 LYS 6 HB3 0.06 -0.10 0.17 -0.04 1.79 1.87 1kunA15 LYS 6 HG2 0.09 -0.01 -0.44 -0.04 1.46 1.06 1kunA15 LYS 6 HG3 0.05 0.03 -0.15 -0.04 1.46 1.35 1kunA15 LYS 6 HD2 0.08 -0.02 0.06 -0.04 1.69 1.77 1kunA15 LYS 6 HD3 0.08 -0.03 -0.03 -0.04 1.68 1.66 1kunA15 LYS 6 HE2 0.04 -0.03 0.02 -0.04 2.99 2.99 1kunA15 LYS 6 HE3 0.04 -0.05 0.01 -0.04 2.99 2.95 1kunA15 LEU 7 H 0.12 0.19 -0.22 -0.55 8.37 7.91 1kunA15 LEU 7 HA 0.04 0.14 0.78 -0.75 4.35 4.56 1kunA15 LEU 7 HB2 0.06 0.04 0.30 -0.04 1.64 2.00 1kunA15 LEU 7 HB3 0.01 -0.05 0.12 -0.04 1.64 1.69 1kunA15 LEU 7 HG 0.05 0.11 -0.00 -0.04 1.64 1.76 1kunA15 LEU 7 HD13 0.01 -0.06 0.02 -0.04 0.93 0.86 1kunA15 LEU 7 HD23 0.02 0.03 -0.21 -0.04 0.89 0.69 1kunA15 PRO 8 HA -0.02 0.08 0.24 -0.51 4.44 4.22 1kunA15 PRO 8 HB2 -0.02 -0.02 0.05 -0.04 2.28 2.25 1kunA15 PRO 8 HB3 0.05 0.03 0.08 -0.04 2.02 2.14 1kunA15 PRO 8 HG2 -0.00 0.00 -0.07 -0.04 2.03 1.92 1kunA15 PRO 8 HG3 0.03 0.04 0.02 -0.04 2.03 2.08 1kunA15 PRO 8 HD2 0.03 0.22 0.28 -0.04 3.68 4.17 1kunA15 PRO 8 HD3 0.07 0.14 -0.17 -0.04 3.65 3.65 1kunA15 LYS 9 H -0.27 0.08 0.05 -0.55 8.42 7.73 1kunA15 LYS 9 HA -0.12 0.03 0.27 -0.75 4.32 3.74 1kunA15 LYS 9 HB2 -0.05 -0.01 0.11 -0.04 1.87 1.89 1kunA15 LYS 9 HB3 -0.01 0.01 0.17 -0.04 1.79 1.91 1kunA15 LYS 9 HG2 0.05 -0.02 -0.17 -0.04 1.46 1.28 1kunA15 LYS 9 HG3 0.27 0.00 -0.04 -0.04 1.46 1.65 1kunA15 LYS 9 HD2 0.13 0.00 0.01 -0.04 1.69 1.79 1kunA15 LYS 9 HD3 0.11 0.00 0.02 -0.04 1.68 1.77 1kunA15 LYS 9 HE2 0.05 0.01 0.04 -0.04 2.99 3.04 1kunA15 LYS 9 HE3 0.04 -0.04 0.05 -0.04 2.99 2.99 1kunA15 ASP 10 H 0.04 0.28 0.22 -0.55 8.40 8.40 1kunA15 ASP 10 HA -0.09 0.05 0.59 -0.75 4.63 4.42 1kunA15 ASP 10 HB2 -0.07 0.12 0.01 -0.04 2.71 2.73 1kunA15 ASP 10 HB3 -0.14 0.06 0.13 -0.04 2.70 2.71 1kunA15 GLU 11 H -0.10 0.34 -0.01 -0.55 8.60 8.29 1kunA15 GLU 11 HA -0.26 0.10 0.46 -0.75 4.29 3.84 1kunA15 GLU 11 HB2 0.05 -0.02 0.15 -0.04 2.09 2.24 1kunA15 GLU 11 HB3 0.22 0.04 0.10 -0.04 1.99 2.31 1kunA15 GLU 11 HG2 0.06 0.23 0.06 -0.04 2.34 2.65 1kunA15 GLU 11 HG3 -0.06 -0.10 -0.16 -0.04 2.34 1.98 1kunA15 GLY 12 H -0.05 0.04 -0.06 -0.55 8.43 7.81 1kunA15 GLY 12 HA2 -0.03 0.07 0.24 -0.51 4.01 3.78 1kunA15 GLY 12 HA3 -0.15 0.13 0.65 -0.51 4.01 4.14 1kunA15 THR 13 H 0.02 0.24 -0.01 -0.55 8.28 7.98 1kunA15 THR 13 HA 0.10 0.20 0.75 -0.75 4.39 4.69 1kunA15 THR 13 HB 0.03 0.01 0.19 -0.04 4.32 4.51 1kunA15 THR 13 HG23 0.02 -0.00 -0.05 -0.04 1.22 1.15 1kunA15 CYS 14 H 0.30 0.21 -0.51 -0.55 8.50 7.95 1kunA15 CYS 14 HA 0.08 0.22 0.72 -0.75 4.58 4.86 1kunA15 CYS 14 HB2 0.07 0.09 -0.22 -0.04 2.97 2.87 1kunA15 CYS 14 HB3 0.24 0.01 -0.12 -0.04 2.97 3.06 1kunA15 ARG 15 H 0.10 0.04 0.08 -0.55 8.46 8.12 1kunA15 ARG 15 HA -0.24 0.25 0.84 -0.75 4.34 4.43 1kunA15 ARG 15 HB2 -0.04 0.02 -0.10 -0.04 1.90 1.73 1kunA15 ARG 15 HB3 -0.03 -0.03 0.04 -0.04 1.80 1.74 1kunA15 ARG 15 HG2 -0.15 0.00 0.04 -0.04 1.67 1.53 1kunA15 ARG 15 HG3 -0.10 0.03 0.00 -0.04 1.67 1.56 1kunA15 ARG 15 HD2 -0.07 0.00 -0.03 -0.04 3.22 3.09 1kunA15 ARG 15 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.09 1kunA15 ASP 16 H 0.06 0.02 0.07 -0.55 8.40 8.01 1kunA15 ASP 16 HA -0.02 0.18 0.72 -0.75 4.63 4.75 1kunA15 ASP 16 HB2 0.03 -0.06 0.19 -0.04 2.71 2.83 1kunA15 ASP 16 HB3 0.02 0.06 0.06 -0.04 2.70 2.81 1kunA15 PHE 17 H 0.05 0.25 0.02 -0.55 8.34 8.11 1kunA15 PHE 17 HA -0.08 0.21 0.61 -0.75 4.62 4.60 1kunA15 PHE 17 HB2 0.00 -0.03 -0.12 -0.04 3.15 2.97 1kunA15 PHE 17 HB3 0.15 0.03 -0.38 -0.04 3.06 2.82 1kunA15 PHE 17 HD2 -0.01 -0.03 -0.69 -0.04 7.28 6.51 1kunA15 PHE 17 HE2 -0.03 -0.16 -0.36 -0.04 7.38 6.80 1kunA15 PHE 17 HZ -0.02 0.08 -0.29 -0.04 7.32 7.05 1kunA15 ILE 18 H 0.04 0.82 0.37 -0.55 8.25 8.93 1kunA15 ILE 18 HA 0.42 0.12 0.81 -0.75 4.18 4.77 1kunA15 ILE 18 HB 0.08 -0.01 0.08 -0.04 1.89 2.01 1kunA15 ILE 18 HG12 -0.10 -0.05 -0.02 -0.04 1.49 1.28 1kunA15 ILE 18 HG13 -0.24 0.18 0.12 -0.04 1.21 1.22 1kunA15 ILE 18 HG23 0.04 0.01 -0.16 -0.04 0.93 0.79 1kunA15 ILE 18 HD13 0.13 -0.01 -0.37 -0.04 0.88 0.59 1kunA15 LEU 19 H -0.07 0.10 0.17 -0.55 8.37 8.03 1kunA15 LEU 19 HA -0.54 0.29 0.91 -0.75 4.35 4.25 1kunA15 LEU 19 HB2 -2.56 -0.02 -0.00 -0.04 1.64 -0.98 1kunA15 LEU 19 HB3 -0.62 -0.05 0.17 -0.04 1.64 1.11 1kunA15 LEU 19 HG -0.38 0.01 -0.23 -0.04 1.64 0.99 1kunA15 LEU 19 HD13 -0.68 0.01 -0.01 -0.04 0.93 0.21 1kunA15 LEU 19 HD23 -0.42 -0.02 -0.04 -0.04 0.89 0.37 1kunA15 LYS 20 H -0.04 0.65 0.41 -0.55 8.42 8.89 1kunA15 LYS 20 HA 0.09 0.17 0.68 -0.75 4.32 4.51 1kunA15 LYS 20 HB2 0.32 -0.01 -0.09 -0.04 1.87 2.04 1kunA15 LYS 20 HB3 0.26 -0.05 -0.01 -0.04 1.79 1.94 1kunA15 LYS 20 HG2 0.17 0.04 -0.67 -0.04 1.46 0.96 1kunA15 LYS 20 HG3 0.30 -0.01 -0.23 -0.04 1.46 1.48 1kunA15 LYS 20 HD2 0.17 -0.06 -0.57 -0.04 1.69 1.19 1kunA15 LYS 20 HD3 0.20 0.12 0.03 -0.04 1.68 1.99 1kunA15 LYS 20 HE2 0.13 -0.02 -0.10 -0.04 2.99 2.95 1kunA15 LYS 20 HE3 0.13 -0.14 -0.09 -0.04 2.99 2.84 1kunA15 TRP 21 H 0.38 0.73 0.25 -0.55 7.97 8.78 1kunA15 TRP 21 HA -0.08 0.32 0.94 -0.75 4.62 5.05 1kunA15 TRP 21 HB2 0.12 -0.09 -0.25 -0.04 3.23 2.97 1kunA15 TRP 21 HB3 -0.01 -0.01 -0.21 -0.04 3.23 2.96 1kunA15 TRP 21 HD1 0.04 0.19 -0.78 -0.04 7.22 6.63 1kunA15 TRP 21 HE1 -0.01 0.12 -0.02 -0.04 10.20 10.25 1kunA15 TRP 21 HE3 -0.10 0.07 -0.37 -0.04 7.59 7.15 1kunA15 TRP 21 HZ2 -0.03 0.04 -0.02 -0.04 7.44 7.40 1kunA15 TRP 21 HZ3 -0.08 0.18 -0.09 -0.04 7.13 7.09 1kunA15 TRP 21 HH2 -0.04 0.04 -0.01 -0.04 7.19 7.13 1kunA15 TYR 22 H -0.17 0.72 0.35 -0.55 8.29 8.64 1kunA15 TYR 22 HA 0.11 0.12 0.73 -0.75 4.56 4.77 1kunA15 TYR 22 HB2 -0.45 0.32 0.08 -0.04 3.06 2.96 1kunA15 TYR 22 HB3 -2.15 -0.07 -0.21 -0.04 2.98 0.51 1kunA15 TYR 22 HD2 -0.53 0.08 -0.27 -0.04 7.15 6.40 1kunA15 TYR 22 HE2 -0.06 0.09 -0.19 -0.04 6.85 6.65 1kunA15 TYR 23 H 0.42 0.22 0.10 -0.55 8.29 8.47 1kunA15 TYR 23 HA -0.14 0.16 0.72 -0.75 4.56 4.55 1kunA15 TYR 23 HB2 0.09 -0.09 -0.04 -0.04 3.06 2.98 1kunA15 TYR 23 HB3 0.13 0.05 0.16 -0.04 2.98 3.28 1kunA15 TYR 23 HD2 -0.02 0.01 -0.19 -0.04 7.15 6.91 1kunA15 TYR 23 HE2 -0.03 0.05 -0.21 -0.04 6.85 6.61 1kunA15 ASP 24 H -0.57 0.54 0.30 -0.55 8.40 8.12 1kunA15 ASP 24 HA -0.03 0.22 0.70 -0.75 4.63 4.77 1kunA15 ASP 24 HB2 -0.66 0.05 -0.04 -0.04 2.71 2.02 1kunA15 ASP 24 HB3 -0.35 -0.05 0.14 -0.04 2.70 2.40 1kunA15 PRO 25 HA -0.15 0.09 0.47 -0.51 4.44 4.35 1kunA15 PRO 25 HB2 0.04 -0.00 0.13 -0.04 2.28 2.41 1kunA15 PRO 25 HB3 0.13 0.16 0.18 -0.04 2.02 2.45 1kunA15 PRO 25 HG2 0.05 -0.09 0.01 -0.04 2.03 1.96 1kunA15 PRO 25 HG3 0.11 0.10 0.13 -0.04 2.03 2.33 1kunA15 PRO 25 HD2 0.13 0.08 0.30 -0.04 3.68 4.14 1kunA15 PRO 25 HD3 0.18 0.42 0.01 -0.04 3.65 4.21 1kunA15 ASN 26 H -0.11 -0.06 -0.94 -0.55 8.53 6.88 1kunA15 ASN 26 HA -0.03 0.20 0.68 -0.75 4.76 4.86 1kunA15 ASN 26 HB2 -0.01 -0.03 -0.01 -0.04 2.88 2.78 1kunA15 ASN 26 HB3 -0.04 -0.02 -0.01 -0.04 2.79 2.68 1kunA15 ASN 26 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 1kunA15 ASN 26 HD22 0.01 0.01 -0.01 -0.04 7.74 7.70 1kunA15 THR 27 H -0.13 0.05 0.13 -0.55 8.28 7.78 1kunA15 THR 27 HA -0.06 0.18 0.68 -0.75 4.39 4.43 1kunA15 THR 27 HB -0.08 0.03 0.00 -0.04 4.32 4.23 1kunA15 THR 27 HG23 -0.09 -0.01 -0.00 -0.04 1.22 1.08 1kunA15 LYS 28 H -0.24 0.31 0.25 -0.55 8.42 8.20 1kunA15 LYS 28 HA -0.42 0.05 0.22 -0.75 4.32 3.42 1kunA15 LYS 28 HB2 -0.06 0.01 -0.48 -0.04 1.87 1.30 1kunA15 LYS 28 HB3 -0.04 0.08 0.26 -0.04 1.79 2.05 1kunA15 LYS 28 HG2 0.11 0.02 0.08 -0.04 1.46 1.64 1kunA15 LYS 28 HG3 0.02 0.01 -0.00 -0.04 1.46 1.45 1kunA15 LYS 28 HD2 0.07 -0.00 0.04 -0.04 1.69 1.75 1kunA15 LYS 28 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 1kunA15 LYS 28 HE2 0.03 -0.03 0.04 -0.04 2.99 3.00 1kunA15 LYS 28 HE3 0.02 0.00 0.07 -0.04 2.99 3.04 1kunA15 SER 29 H -0.34 -0.02 -0.03 -0.55 8.46 7.52 1kunA15 SER 29 HA -0.04 0.23 0.62 -0.75 4.49 4.55 1kunA15 SER 29 HB2 -0.06 -0.04 0.10 -0.04 3.95 3.91 1kunA15 SER 29 HB3 -0.08 0.13 -0.24 -0.04 3.93 3.70 1kunA15 CYS 30 H -0.06 0.17 0.15 -0.55 8.50 8.22 1kunA15 CYS 30 HA -0.21 0.23 1.14 -0.75 4.58 4.99 1kunA15 CYS 30 HB2 0.03 -0.09 0.03 -0.04 2.97 2.91 1kunA15 CYS 30 HB3 0.17 0.05 -0.11 -0.04 2.97 3.04 1kunA15 ALA 31 H -0.37 0.71 0.39 -0.55 8.40 8.58 1kunA15 ALA 31 HA -0.04 0.16 0.83 -0.75 4.34 4.53 1kunA15 ALA 31 HB3 -0.30 0.01 0.01 -0.04 1.41 1.09 1kunA15 ARG 32 H -0.33 0.14 0.18 -0.55 8.46 7.90 1kunA15 ARG 32 HA -0.63 0.31 1.00 -0.75 4.34 4.28 1kunA15 ARG 32 HB2 -0.46 -0.04 0.17 -0.04 1.90 1.53 1kunA15 ARG 32 HB3 -0.61 0.06 0.01 -0.04 1.80 1.22 1kunA15 ARG 32 HG2 -2.77 0.05 -0.16 -0.04 1.67 -1.24 1kunA15 ARG 32 HG3 -1.87 -0.13 -0.20 -0.04 1.67 -0.56 1kunA15 ARG 32 HD2 -0.79 -0.03 -0.04 -0.04 3.22 2.33 1kunA15 ARG 32 HD3 -0.47 0.00 0.01 -0.04 3.22 2.72 1kunA15 PHE 33 H 0.04 0.77 0.38 -0.55 8.34 8.97 1kunA15 PHE 33 HA -0.09 0.12 0.68 -0.75 4.62 4.58 1kunA15 PHE 33 HB2 0.03 -0.02 -0.01 -0.04 3.15 3.11 1kunA15 PHE 33 HB3 0.11 0.03 -0.37 -0.04 3.06 2.79 1kunA15 PHE 33 HD2 -0.17 -0.04 -0.09 -0.04 7.28 6.95 1kunA15 PHE 33 HE2 -0.29 -0.10 -0.15 -0.04 7.38 6.80 1kunA15 PHE 33 HZ -0.24 0.33 -0.02 -0.04 7.32 7.34 1kunA15 TRP 34 H 0.25 0.13 0.09 -0.55 7.97 7.90 1kunA15 TRP 34 HA 0.06 0.24 0.73 -0.75 4.62 4.90 1kunA15 TRP 34 HB2 0.09 -0.04 0.13 -0.04 3.23 3.38 1kunA15 TRP 34 HB3 0.16 0.03 -0.06 -0.04 3.23 3.31 1kunA15 TRP 34 HD1 0.05 -0.01 -0.03 -0.04 7.22 7.19 1kunA15 TRP 34 HE1 0.02 -0.00 -0.07 -0.04 10.20 10.11 1kunA15 TRP 34 HE3 0.08 0.09 -0.54 -0.04 7.59 7.18 1kunA15 TRP 34 HZ2 0.02 -0.01 -0.04 -0.04 7.44 7.36 1kunA15 TRP 34 HZ3 0.04 0.03 -0.01 -0.04 7.13 7.15 1kunA15 TRP 34 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.16 1kunA15 TYR 35 H 0.15 0.66 0.30 -0.55 8.29 8.85 1kunA15 TYR 35 HA -0.82 0.19 0.96 -0.75 4.56 4.14 1kunA15 TYR 35 HB2 -0.57 0.22 0.32 -0.04 3.06 2.99 1kunA15 TYR 35 HB3 -0.79 -0.14 -0.31 -0.04 2.98 1.69 1kunA15 TYR 35 HD2 -0.28 0.03 -0.08 -0.04 7.15 6.79 1kunA15 TYR 35 HE2 -0.10 -0.05 -0.14 -0.04 6.85 6.52 1kunA15 GLY 36 H -1.12 0.81 0.31 -0.55 8.43 7.88 1kunA15 GLY 36 HA2 -0.43 0.21 0.84 -0.51 4.01 4.12 1kunA15 GLY 36 HA3 -0.45 -0.08 0.18 -0.51 4.01 3.15 1kunA15 GLY 37 H -0.27 0.24 0.11 -0.55 8.43 7.97 1kunA15 GLY 37 HA2 -0.13 0.19 0.66 -0.51 4.01 4.21 1kunA15 GLY 37 HA3 -0.15 0.05 0.39 -0.51 4.01 3.79 1kunA15 CYS 38 H -0.10 0.21 -0.68 -0.55 8.50 7.38 1kunA15 CYS 38 HA -0.02 0.22 0.74 -0.75 4.58 4.76 1kunA15 CYS 38 HB2 0.01 0.05 0.10 -0.04 2.97 3.09 1kunA15 CYS 38 HB3 -0.00 0.05 0.07 -0.04 2.97 3.04 1kunA15 GLY 39 H -0.01 0.11 -0.33 -0.55 8.43 7.65 1kunA15 GLY 39 HA2 0.00 0.04 0.28 -0.51 4.01 3.83 1kunA15 GLY 39 HA3 0.00 0.18 0.84 -0.51 4.01 4.52 1kunA15 GLY 40 H 0.02 0.11 0.10 -0.55 8.43 8.12 1kunA15 GLY 40 HA2 -0.01 0.12 0.64 -0.51 4.01 4.25 1kunA15 GLY 40 HA3 0.03 0.09 0.27 -0.51 4.01 3.89 1kunA15 ASN 41 H -0.06 0.11 0.03 -0.55 8.53 8.07 1kunA15 ASN 41 HA -0.02 0.15 0.59 -0.75 4.76 4.72 1kunA15 ASN 41 HB2 -0.02 -0.14 0.17 -0.04 2.88 2.85 1kunA15 ASN 41 HB3 -0.03 0.04 0.04 -0.04 2.79 2.81 1kunA15 ASN 41 HD21 -0.03 -0.03 -0.01 -0.04 7.03 6.92 1kunA15 ASN 41 HD22 -0.05 0.18 0.00 -0.04 7.74 7.84 1kunA15 GLU 42 H -0.05 0.06 0.12 -0.55 8.60 8.19 1kunA15 GLU 42 HA -0.09 0.22 0.69 -0.75 4.29 4.36 1kunA15 GLU 42 HB2 -0.08 -0.05 0.15 -0.04 2.09 2.06 1kunA15 GLU 42 HB3 -0.07 0.05 0.08 -0.04 1.99 2.01 1kunA15 GLU 42 HG2 -0.01 0.03 0.05 -0.04 2.34 2.37 1kunA15 GLU 42 HG3 -0.02 0.05 -0.00 -0.04 2.34 2.32 1kunA15 ASN 43 H -0.09 0.01 0.14 -0.55 8.53 8.05 1kunA15 ASN 43 HA -0.26 -0.03 0.28 -0.75 4.76 4.00 1kunA15 ASN 43 HB2 0.07 0.15 0.32 -0.04 2.88 3.38 1kunA15 ASN 43 HB3 0.01 -0.02 0.16 -0.04 2.79 2.90 1kunA15 ASN 43 HD21 0.07 0.21 0.23 -0.04 7.03 7.49 1kunA15 ASN 43 HD22 0.24 -0.19 0.06 -0.04 7.74 7.81 1kunA15 LYS 44 H -0.59 0.19 0.04 -0.55 8.42 7.51 1kunA15 LYS 44 HA 0.07 0.14 0.70 -0.75 4.32 4.48 1kunA15 LYS 44 HB2 -0.27 0.14 0.16 -0.04 1.87 1.86 1kunA15 LYS 44 HB3 -0.12 -0.07 0.00 -0.04 1.79 1.56 1kunA15 LYS 44 HG2 -2.22 -0.04 -0.16 -0.04 1.46 -1.00 1kunA15 LYS 44 HG3 -0.05 0.03 -0.09 -0.04 1.46 1.31 1kunA15 LYS 44 HD2 -0.28 -0.01 -0.27 -0.04 1.69 1.08 1kunA15 LYS 44 HD3 -0.24 -0.21 -1.03 -0.04 1.68 0.17 1kunA15 LYS 44 HE2 -1.01 0.04 -0.15 -0.04 2.99 1.83 1kunA15 LYS 44 HE3 -0.27 -0.28 -0.31 -0.04 2.99 2.10 1kunA15 PHE 45 H 0.20 0.82 0.25 -0.55 8.34 9.05 1kunA15 PHE 45 HA 0.09 0.14 0.70 -0.75 4.62 4.80 1kunA15 PHE 45 HB2 0.15 0.06 0.02 -0.04 3.15 3.33 1kunA15 PHE 45 HB3 0.05 -0.16 0.08 -0.04 3.06 2.98 1kunA15 PHE 45 HD2 0.06 0.09 -0.14 -0.04 7.28 7.25 1kunA15 PHE 45 HE2 0.03 0.03 -0.10 -0.04 7.38 7.30 1kunA15 PHE 45 HZ -0.01 0.01 -0.09 -0.04 7.32 7.19 1kunA15 GLY 46 H 0.24 0.12 0.19 -0.55 8.43 8.44 1kunA15 GLY 46 HA2 0.23 0.20 0.57 -0.51 4.01 4.50 1kunA15 GLY 46 HA3 0.15 0.03 0.35 -0.51 4.01 4.03 1kunA15 SER 47 H 0.09 0.01 0.02 -0.55 8.46 8.03 1kunA15 SER 47 HA -0.47 0.27 0.75 -0.75 4.49 4.29 1kunA15 SER 47 HB2 -0.31 0.00 0.08 -0.04 3.95 3.68 1kunA15 SER 47 HB3 -0.09 0.13 -0.10 -0.04 3.93 3.83 1kunA15 GLN 48 H -1.80 0.24 0.08 -0.55 8.47 6.45 1kunA15 GLN 48 HA -0.83 0.10 0.31 -0.75 4.36 3.18 1kunA15 GLN 48 HB2 -2.69 0.07 0.08 -0.04 2.15 -0.43 1kunA15 GLN 48 HB3 -0.83 -0.03 0.10 -0.04 2.02 1.22 1kunA15 GLN 48 HG2 -0.32 -0.04 -0.13 -0.04 2.40 1.87 1kunA15 GLN 48 HG3 -0.23 0.09 0.00 -0.04 2.39 2.22 1kunA15 GLN 48 HE21 -0.15 -0.02 -0.06 -0.04 6.97 6.70 1kunA15 GLN 48 HE22 -0.09 0.05 -0.01 -0.04 7.69 7.60 1kunA15 LYS 49 H -0.48 0.09 -0.12 -0.55 8.42 7.35 1kunA15 LYS 49 HA -0.23 0.12 0.38 -0.75 4.32 3.84 1kunA15 LYS 49 HB2 -0.22 -0.02 0.08 -0.04 1.87 1.67 1kunA15 LYS 49 HB3 -0.17 0.02 -0.05 -0.04 1.79 1.54 1kunA15 LYS 49 HG2 -0.11 0.04 -0.03 -0.04 1.46 1.31 1kunA15 LYS 49 HG3 -0.13 0.04 -0.00 -0.04 1.46 1.32 1kunA15 LYS 49 HD2 -0.14 -0.01 -0.00 -0.04 1.69 1.49 1kunA15 LYS 49 HD3 -0.10 0.06 -0.01 -0.04 1.68 1.58 1kunA15 LYS 49 HE2 -0.20 -0.14 -0.12 -0.04 2.99 2.48 1kunA15 LYS 49 HE3 -0.13 0.05 -0.04 -0.04 2.99 2.83 1kunA15 GLU 50 H -0.24 0.00 -0.37 -0.55 8.60 7.44 1kunA15 GLU 50 HA -0.14 0.10 0.32 -0.75 4.29 3.82 1kunA15 GLU 50 HB2 -0.07 0.02 0.09 -0.04 2.09 2.09 1kunA15 GLU 50 HB3 -0.11 0.08 0.16 -0.04 1.99 2.08 1kunA15 GLU 50 HG2 0.11 0.08 -0.17 -0.04 2.34 2.33 1kunA15 GLU 50 HG3 0.06 0.08 0.01 -0.04 2.34 2.45 1kunA15 CYS 51 H -0.34 0.35 -0.19 -0.55 8.50 7.77 1kunA15 CYS 51 HA -2.38 0.00 0.25 -0.75 4.58 1.70 1kunA15 CYS 51 HB2 -0.11 -0.02 -0.07 -0.04 2.97 2.73 1kunA15 CYS 51 HB3 -0.23 0.16 0.06 -0.04 2.97 2.92 1kunA15 GLU 52 H -0.28 0.59 -0.18 -0.55 8.60 8.19 1kunA15 GLU 52 HA -0.08 0.00 0.33 -0.75 4.29 3.78 1kunA15 GLU 52 HB2 -0.14 -0.01 0.06 -0.04 2.09 1.95 1kunA15 GLU 52 HB3 -0.17 0.06 0.14 -0.04 1.99 1.98 1kunA15 GLU 52 HG2 -0.08 0.09 -0.06 -0.04 2.34 2.25 1kunA15 GLU 52 HG3 -0.03 0.03 0.03 -0.04 2.34 2.32 1kunA15 LYS 53 H -0.21 0.67 -0.18 -0.55 8.42 8.14 1kunA15 LYS 53 HA -0.11 0.04 0.25 -0.75 4.32 3.75 1kunA15 LYS 53 HB2 -0.12 -0.04 0.09 -0.04 1.87 1.76 1kunA15 LYS 53 HB3 -0.15 0.17 0.12 -0.04 1.79 1.89 1kunA15 LYS 53 HG2 -0.08 0.03 -0.12 -0.04 1.46 1.25 1kunA15 LYS 53 HG3 -0.07 -0.03 0.04 -0.04 1.46 1.36 1kunA15 LYS 53 HD2 -0.06 -0.01 -0.04 -0.04 1.69 1.53 1kunA15 LYS 53 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.54 1kunA15 LYS 53 HE2 -0.06 -0.00 -0.02 -0.04 2.99 2.87 1kunA15 LYS 53 HE3 -0.08 -0.00 -0.05 -0.04 2.99 2.81 1kunA15 VAL 54 H -0.30 0.32 -0.58 -0.55 8.24 7.13 1kunA15 VAL 54 HA -0.11 0.06 0.62 -0.75 4.13 3.95 1kunA15 VAL 54 HB -0.44 0.13 0.15 -0.04 2.12 1.92 1kunA15 VAL 54 HG13 0.08 -0.03 -0.12 -0.04 0.97 0.85 1kunA15 VAL 54 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.81 1kunA15 CYS 55 H -0.34 0.58 0.11 -0.55 8.50 8.31 1kunA15 CYS 55 HA -0.38 0.09 0.70 -0.75 4.58 4.23 1kunA15 CYS 55 HB2 -0.92 0.01 -0.05 -0.04 2.97 1.96 1kunA15 CYS 55 HB3 -2.47 0.03 0.04 -0.04 2.97 0.53 1kunA15 ALA 56 H -0.18 0.53 -0.11 -0.55 8.40 8.10 1kunA15 ALA 56 HA -0.01 0.15 0.71 -0.75 4.34 4.44 1kunA15 ALA 56 HB3 0.01 -0.04 0.09 -0.04 1.41 1.43 1kunA15 PRO 57 HA -0.05 0.07 0.50 -0.51 4.44 4.45 1kunA15 PRO 57 HB2 -0.04 -0.01 0.02 -0.04 2.28 2.20 1kunA15 PRO 57 HB3 -0.06 0.14 0.05 -0.04 2.02 2.10 1kunA15 PRO 57 HG2 -0.04 -0.03 -0.08 -0.04 2.03 1.84 1kunA15 PRO 57 HG3 -0.06 0.01 -0.03 -0.04 2.03 1.91 1kunA15 PRO 57 HD2 -0.08 0.22 -0.40 -0.04 3.68 3.38 1kunA15 PRO 57 HD3 -0.12 0.17 -0.48 -0.04 3.65 3.17 1kunA15 VAL 58 H -0.03 0.23 0.06 -0.55 8.24 7.94 1kunA15 VAL 58 HA -0.02 0.20 0.49 -0.75 4.13 4.05 1kunA15 VAL 58 HB -0.03 -0.02 0.05 -0.04 2.12 2.08 1kunA15 VAL 58 HG13 -0.02 -0.00 0.02 -0.04 0.97 0.93 1kunA15 VAL 58 HG23 -0.03 0.04 -0.24 -0.04 0.95 0.68