============================================================================= 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 -5.839 13.412 -5.703 -99.200 -91.000 TRP 21 1.040 6.327 3.146 -6.402 -99.200 -91.000 TRP6 21 1.020 6.742 2.792 -8.686 -99.200 -91.000 TYR 22 0.840 -2.037 -0.221 -8.775 -99.200 -91.000 TYR 23 0.840 0.993 -7.523 -8.571 -99.200 -91.000 PHE 33 1.000 -1.503 3.987 -5.082 -99.200 -91.000 TRP 34 1.040 -0.810 11.463 -8.444 -99.200 -91.000 TRP6 34 1.020 0.821 12.725 -7.349 -99.200 -91.000 TYR 35 0.840 -1.963 6.745 1.041 -99.200 -91.000 PHE 45 1.000 2.937 -2.960 -1.358 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kunA13 GLU 1 HA -0.02 -0.02 0.17 -0.75 4.29 3.67 1kunA13 GLU 1 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 1kunA13 GLU 1 HB3 -0.01 0.03 0.04 -0.04 1.99 2.01 1kunA13 GLU 1 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.31 1kunA13 GLU 1 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1kunA13 THR 2 H -0.04 0.16 0.08 -0.55 8.28 7.92 1kunA13 THR 2 HA -0.06 -0.04 0.28 -0.75 4.39 3.81 1kunA13 THR 2 HB -0.01 -0.00 0.07 -0.04 4.32 4.34 1kunA13 THR 2 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.00 1kunA13 ASP 3 H -0.03 0.04 -0.20 -0.55 8.40 7.66 1kunA13 ASP 3 HA 0.00 0.23 0.53 -0.75 4.63 4.64 1kunA13 ASP 3 HB2 0.00 -0.03 0.09 -0.04 2.71 2.73 1kunA13 ASP 3 HB3 -0.00 0.17 -0.06 -0.04 2.70 2.76 1kunA13 ILE 4 H 0.01 0.19 0.07 -0.55 8.25 7.98 1kunA13 ILE 4 HA 0.04 0.05 0.32 -0.75 4.18 3.83 1kunA13 ILE 4 HB 0.06 -0.04 -0.31 -0.04 1.89 1.55 1kunA13 ILE 4 HG12 0.16 0.03 -0.34 -0.04 1.49 1.29 1kunA13 ILE 4 HG13 0.32 0.09 -0.10 -0.04 1.21 1.48 1kunA13 ILE 4 HG23 0.03 0.03 0.02 -0.04 0.93 0.97 1kunA13 ILE 4 HD13 0.03 -0.04 -0.05 -0.04 0.88 0.78 1kunA13 CYS 5 H -0.02 -0.01 -0.53 -0.55 8.50 7.39 1kunA13 CYS 5 HA 0.04 0.01 0.25 -0.75 4.58 4.13 1kunA13 CYS 5 HB2 -0.10 -0.05 -0.19 -0.04 2.97 2.58 1kunA13 CYS 5 HB3 -0.28 0.07 -0.04 -0.04 2.97 2.68 1kunA13 LYS 6 H 0.04 0.49 -0.86 -0.55 8.42 7.53 1kunA13 LYS 6 HA 0.07 0.07 0.68 -0.75 4.32 4.39 1kunA13 LYS 6 HB2 0.03 -0.07 -0.00 -0.04 1.87 1.79 1kunA13 LYS 6 HB3 0.02 0.25 -0.04 -0.04 1.79 1.98 1kunA13 LYS 6 HG2 0.03 -0.03 -0.07 -0.04 1.46 1.35 1kunA13 LYS 6 HG3 0.03 -0.10 0.13 -0.04 1.46 1.48 1kunA13 LYS 6 HD2 0.01 0.10 0.20 -0.04 1.69 1.96 1kunA13 LYS 6 HD3 0.01 -0.14 0.06 -0.04 1.68 1.57 1kunA13 LYS 6 HE2 0.01 0.05 0.15 -0.04 2.99 3.17 1kunA13 LYS 6 HE3 0.01 -0.03 0.10 -0.04 2.99 3.03 1kunA13 LEU 7 H 0.08 0.61 -0.03 -0.55 8.37 8.49 1kunA13 LEU 7 HA 0.05 0.16 0.91 -0.75 4.35 4.72 1kunA13 LEU 7 HB2 0.06 0.00 0.25 -0.04 1.64 1.91 1kunA13 LEU 7 HB3 0.04 -0.05 0.06 -0.04 1.64 1.66 1kunA13 LEU 7 HG 0.04 0.10 -0.06 -0.04 1.64 1.68 1kunA13 LEU 7 HD13 0.02 -0.07 0.01 -0.04 0.93 0.85 1kunA13 LEU 7 HD23 0.03 0.04 -0.13 -0.04 0.89 0.79 1kunA13 PRO 8 HA 0.17 0.11 0.29 -0.51 4.44 4.50 1kunA13 PRO 8 HB2 0.01 -0.02 0.08 -0.04 2.28 2.31 1kunA13 PRO 8 HB3 0.06 0.05 0.07 -0.04 2.02 2.15 1kunA13 PRO 8 HG2 0.02 0.03 -0.09 -0.04 2.03 1.95 1kunA13 PRO 8 HG3 0.03 0.04 0.03 -0.04 2.03 2.09 1kunA13 PRO 8 HD2 0.04 0.04 0.18 -0.04 3.68 3.90 1kunA13 PRO 8 HD3 0.05 0.25 0.19 -0.04 3.65 4.10 1kunA13 LYS 9 H -0.13 0.08 0.08 -0.55 8.42 7.89 1kunA13 LYS 9 HA -0.87 0.01 0.28 -0.75 4.32 3.00 1kunA13 LYS 9 HB2 -0.30 0.01 0.12 -0.04 1.87 1.66 1kunA13 LYS 9 HB3 -0.08 0.01 0.15 -0.04 1.79 1.83 1kunA13 LYS 9 HG2 0.11 -0.03 -0.18 -0.04 1.46 1.32 1kunA13 LYS 9 HG3 -0.19 0.00 -0.06 -0.04 1.46 1.17 1kunA13 LYS 9 HD2 0.06 -0.04 0.02 -0.04 1.69 1.70 1kunA13 LYS 9 HD3 -0.06 0.02 0.02 -0.04 1.68 1.63 1kunA13 LYS 9 HE2 0.03 0.02 0.02 -0.04 2.99 3.01 1kunA13 LYS 9 HE3 0.04 0.00 0.01 -0.04 2.99 3.01 1kunA13 ASP 10 H -0.33 0.18 0.12 -0.55 8.40 7.83 1kunA13 ASP 10 HA 0.11 0.13 0.56 -0.75 4.63 4.68 1kunA13 ASP 10 HB2 0.03 0.17 0.04 -0.04 2.71 2.91 1kunA13 ASP 10 HB3 0.16 0.08 0.14 -0.04 2.70 3.04 1kunA13 GLU 11 H 0.20 0.36 -0.09 -0.55 8.60 8.52 1kunA13 GLU 11 HA 0.23 0.11 0.48 -0.75 4.29 4.35 1kunA13 GLU 11 HB2 0.21 0.01 0.09 -0.04 2.09 2.36 1kunA13 GLU 11 HB3 0.30 0.10 0.06 -0.04 1.99 2.41 1kunA13 GLU 11 HG2 0.29 -0.13 -0.57 -0.04 2.34 1.88 1kunA13 GLU 11 HG3 0.38 -0.07 -0.38 -0.04 2.34 2.23 1kunA13 GLY 12 H 0.24 0.34 -1.05 -0.55 8.43 7.42 1kunA13 GLY 12 HA2 0.11 -0.14 0.17 -0.51 4.01 3.64 1kunA13 GLY 12 HA3 0.11 0.00 0.14 -0.51 4.01 3.75 1kunA13 THR 13 H 0.02 0.16 0.12 -0.55 8.28 8.03 1kunA13 THR 13 HA -0.03 0.19 0.61 -0.75 4.39 4.41 1kunA13 THR 13 HB -0.02 -0.11 0.22 -0.04 4.32 4.38 1kunA13 THR 13 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 1kunA13 CYS 14 H -0.05 0.04 0.15 -0.55 8.50 8.10 1kunA13 CYS 14 HA -0.07 0.04 0.33 -0.75 4.58 4.13 1kunA13 CYS 14 HB2 -0.11 -0.05 -0.05 -0.04 2.97 2.72 1kunA13 CYS 14 HB3 -0.08 -0.00 0.16 -0.04 2.97 3.01 1kunA13 ARG 15 H -0.15 -0.01 0.12 -0.55 8.46 7.86 1kunA13 ARG 15 HA -0.49 0.24 0.41 -0.75 4.34 3.75 1kunA13 ARG 15 HB2 -0.15 0.12 -0.22 -0.04 1.90 1.62 1kunA13 ARG 15 HB3 -0.13 -0.07 0.12 -0.04 1.80 1.68 1kunA13 ARG 15 HG2 -0.04 -0.05 0.09 -0.04 1.67 1.63 1kunA13 ARG 15 HG3 -0.55 -0.08 0.11 -0.04 1.67 1.10 1kunA13 ARG 15 HD2 -0.07 -0.05 0.07 -0.04 3.22 3.12 1kunA13 ARG 15 HD3 -0.20 -0.04 0.06 -0.04 3.22 3.00 1kunA13 ASP 16 H -0.28 0.15 0.09 -0.55 8.40 7.82 1kunA13 ASP 16 HA -0.10 0.24 0.66 -0.75 4.63 4.68 1kunA13 ASP 16 HB2 -0.14 0.02 0.11 -0.04 2.71 2.66 1kunA13 ASP 16 HB3 -0.09 0.10 0.06 -0.04 2.70 2.72 1kunA13 PHE 17 H -0.42 0.17 -0.43 -0.55 8.34 7.11 1kunA13 PHE 17 HA 0.05 0.28 0.15 -0.75 4.62 4.34 1kunA13 PHE 17 HB2 -0.25 -0.04 0.06 -0.04 3.15 2.89 1kunA13 PHE 17 HB3 -0.12 -0.03 -0.05 -0.04 3.06 2.82 1kunA13 PHE 17 HD2 -0.03 0.11 0.03 -0.04 7.28 7.34 1kunA13 PHE 17 HE2 -0.04 -0.01 0.03 -0.04 7.38 7.31 1kunA13 PHE 17 HZ -0.05 -0.01 0.03 -0.04 7.32 7.24 1kunA13 ILE 18 H 0.12 0.00 -0.03 -0.55 8.25 7.79 1kunA13 ILE 18 HA 0.35 0.18 0.90 -0.75 4.18 4.86 1kunA13 ILE 18 HB -0.01 0.09 -0.04 -0.04 1.89 1.89 1kunA13 ILE 18 HG12 0.10 -0.03 0.12 -0.04 1.49 1.64 1kunA13 ILE 18 HG13 0.04 -0.01 0.01 -0.04 1.21 1.21 1kunA13 ILE 18 HG23 -0.03 -0.06 -0.08 -0.04 0.93 0.72 1kunA13 ILE 18 HD13 0.03 0.02 -0.06 -0.04 0.88 0.83 1kunA13 LEU 19 H -0.07 0.14 0.12 -0.55 8.37 8.02 1kunA13 LEU 19 HA -0.79 0.23 0.76 -0.75 4.35 3.79 1kunA13 LEU 19 HB2 -2.01 -0.01 -0.02 -0.04 1.64 -0.44 1kunA13 LEU 19 HB3 -0.47 -0.02 0.18 -0.04 1.64 1.29 1kunA13 LEU 19 HG -0.48 0.02 -0.16 -0.04 1.64 0.97 1kunA13 LEU 19 HD13 -0.94 0.02 -0.04 -0.04 0.93 -0.07 1kunA13 LEU 19 HD23 -0.47 -0.01 -0.03 -0.04 0.89 0.34 1kunA13 LYS 20 H -0.57 0.61 0.44 -0.55 8.42 8.35 1kunA13 LYS 20 HA -0.02 0.21 0.80 -0.75 4.32 4.55 1kunA13 LYS 20 HB2 -0.19 -0.07 -0.12 -0.04 1.87 1.45 1kunA13 LYS 20 HB3 0.08 0.01 0.07 -0.04 1.79 1.91 1kunA13 LYS 20 HG2 0.09 -0.07 -0.18 -0.04 1.46 1.25 1kunA13 LYS 20 HG3 0.20 0.13 0.23 -0.04 1.46 1.98 1kunA13 LYS 20 HD2 0.02 0.02 -0.48 -0.04 1.69 1.22 1kunA13 LYS 20 HD3 0.15 -0.04 -0.13 -0.04 1.68 1.62 1kunA13 LYS 20 HE2 0.09 -0.08 0.03 -0.04 2.99 2.99 1kunA13 LYS 20 HE3 0.12 -0.14 0.09 -0.04 2.99 3.02 1kunA13 TRP 21 H 0.51 0.71 0.24 -0.55 7.97 8.89 1kunA13 TRP 21 HA 0.34 0.36 1.08 -0.75 4.62 5.64 1kunA13 TRP 21 HB2 0.22 -0.07 -0.34 -0.04 3.23 3.01 1kunA13 TRP 21 HB3 0.14 0.00 -0.16 -0.04 3.23 3.17 1kunA13 TRP 21 HD1 0.09 0.26 -0.58 -0.04 7.22 6.95 1kunA13 TRP 21 HE1 0.01 0.12 -0.01 -0.04 10.20 10.29 1kunA13 TRP 21 HE3 0.06 0.10 -0.44 -0.04 7.59 7.27 1kunA13 TRP 21 HZ2 -0.00 0.05 -0.02 -0.04 7.44 7.43 1kunA13 TRP 21 HZ3 0.01 0.18 -0.02 -0.04 7.13 7.25 1kunA13 TRP 21 HH2 0.00 0.04 -0.01 -0.04 7.19 7.18 1kunA13 TYR 22 H 0.49 0.70 0.34 -0.55 8.29 9.27 1kunA13 TYR 22 HA 0.31 0.06 0.53 -0.75 4.56 4.70 1kunA13 TYR 22 HB2 -0.35 0.40 0.11 -0.04 3.06 3.17 1kunA13 TYR 22 HB3 -1.06 -0.10 -0.28 -0.04 2.98 1.50 1kunA13 TYR 22 HD2 -0.14 0.14 -0.17 -0.04 7.15 6.93 1kunA13 TYR 22 HE2 -0.07 -0.02 -0.11 -0.04 6.85 6.61 1kunA13 TYR 23 H 0.17 0.18 0.04 -0.55 8.29 8.13 1kunA13 TYR 23 HA -0.24 0.09 0.63 -0.75 4.56 4.29 1kunA13 TYR 23 HB2 -0.09 -0.06 -0.07 -0.04 3.06 2.80 1kunA13 TYR 23 HB3 -0.07 0.04 0.05 -0.04 2.98 2.96 1kunA13 TYR 23 HD2 -0.11 0.02 -0.28 -0.04 7.15 6.74 1kunA13 TYR 23 HE2 -0.07 0.10 -0.31 -0.04 6.85 6.53 1kunA13 ASP 24 H -0.85 0.64 0.37 -0.55 8.40 8.00 1kunA13 ASP 24 HA -0.42 0.23 0.73 -0.75 4.63 4.42 1kunA13 ASP 24 HB2 -0.60 0.06 -0.04 -0.04 2.71 2.08 1kunA13 ASP 24 HB3 -0.35 -0.03 0.16 -0.04 2.70 2.44 1kunA13 PRO 25 HA 0.02 0.09 0.45 -0.51 4.44 4.48 1kunA13 PRO 25 HB2 0.02 0.01 -0.05 -0.04 2.28 2.22 1kunA13 PRO 25 HB3 0.08 0.09 0.09 -0.04 2.02 2.24 1kunA13 PRO 25 HG2 0.02 -0.11 0.07 -0.04 2.03 1.97 1kunA13 PRO 25 HG3 0.07 0.14 0.08 -0.04 2.03 2.27 1kunA13 PRO 25 HD2 -0.07 0.29 0.25 -0.04 3.68 4.11 1kunA13 PRO 25 HD3 0.20 0.37 0.07 -0.04 3.65 4.26 1kunA13 ASN 26 H -0.07 0.02 -0.45 -0.55 8.53 7.48 1kunA13 ASN 26 HA -0.02 0.09 0.33 -0.75 4.76 4.41 1kunA13 ASN 26 HB2 -0.03 -0.04 0.00 -0.04 2.88 2.78 1kunA13 ASN 26 HB3 -0.01 0.03 0.04 -0.04 2.79 2.81 1kunA13 ASN 26 HD21 0.02 0.02 -0.02 -0.04 7.03 7.00 1kunA13 ASN 26 HD22 0.01 0.05 -0.03 -0.04 7.74 7.73 1kunA13 THR 27 H -0.14 0.11 -0.21 -0.55 8.28 7.49 1kunA13 THR 27 HA -0.06 0.13 0.62 -0.75 4.39 4.33 1kunA13 THR 27 HB -0.09 0.01 -0.05 -0.04 4.32 4.16 1kunA13 THR 27 HG23 -0.06 -0.01 -0.05 -0.04 1.22 1.06 1kunA13 LYS 28 H -0.30 0.46 0.21 -0.55 8.42 8.23 1kunA13 LYS 28 HA -0.30 0.01 0.16 -0.75 4.32 3.44 1kunA13 LYS 28 HB2 -0.01 0.21 0.45 -0.04 1.87 2.49 1kunA13 LYS 28 HB3 0.09 -0.06 0.22 -0.04 1.79 2.01 1kunA13 LYS 28 HG2 0.08 -0.09 0.03 -0.04 1.46 1.44 1kunA13 LYS 28 HG3 -0.02 0.16 -0.26 -0.04 1.46 1.30 1kunA13 LYS 28 HD2 0.02 -0.09 0.01 -0.04 1.69 1.59 1kunA13 LYS 28 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 1kunA13 LYS 28 HE2 -0.01 0.13 0.04 -0.04 2.99 3.10 1kunA13 LYS 28 HE3 -0.00 -0.14 -0.01 -0.04 2.99 2.79 1kunA13 SER 29 H -0.45 0.01 0.10 -0.55 8.46 7.58 1kunA13 SER 29 HA 0.01 0.21 0.60 -0.75 4.49 4.56 1kunA13 SER 29 HB2 -0.06 -0.07 0.11 -0.04 3.95 3.89 1kunA13 SER 29 HB3 -0.05 0.15 -0.21 -0.04 3.93 3.77 1kunA13 CYS 30 H -0.06 0.15 0.13 -0.55 8.50 8.17 1kunA13 CYS 30 HA -0.16 0.22 1.05 -0.75 4.58 4.94 1kunA13 CYS 30 HB2 -0.01 -0.05 0.07 -0.04 2.97 2.94 1kunA13 CYS 30 HB3 0.21 0.04 -0.11 -0.04 2.97 3.07 1kunA13 ALA 31 H 0.06 0.76 0.40 -0.55 8.40 9.07 1kunA13 ALA 31 HA 0.33 0.16 0.87 -0.75 4.34 4.95 1kunA13 ALA 31 HB3 0.12 0.02 0.02 -0.04 1.41 1.53 1kunA13 ARG 32 H -0.15 0.12 0.19 -0.55 8.46 8.08 1kunA13 ARG 32 HA -0.46 0.36 1.05 -0.75 4.34 4.54 1kunA13 ARG 32 HB2 -0.64 -0.07 0.13 -0.04 1.90 1.28 1kunA13 ARG 32 HB3 -0.55 0.02 -0.05 -0.04 1.80 1.17 1kunA13 ARG 32 HG2 -1.33 0.22 -0.04 -0.04 1.67 0.49 1kunA13 ARG 32 HG3 -3.49 -0.11 -0.18 -0.04 1.67 -2.15 1kunA13 ARG 32 HD2 -0.55 0.01 -0.05 -0.04 3.22 2.59 1kunA13 ARG 32 HD3 -0.57 -0.01 -0.07 -0.04 3.22 2.53 1kunA13 PHE 33 H -0.11 0.67 0.36 -0.55 8.34 8.72 1kunA13 PHE 33 HA -0.22 0.12 0.61 -0.75 4.62 4.37 1kunA13 PHE 33 HB2 -0.12 -0.03 -0.03 -0.04 3.15 2.93 1kunA13 PHE 33 HB3 -0.28 0.07 -0.32 -0.04 3.06 2.49 1kunA13 PHE 33 HD2 -0.07 0.04 -0.33 -0.04 7.28 6.88 1kunA13 PHE 33 HE2 0.05 0.15 -0.27 -0.04 7.38 7.27 1kunA13 PHE 33 HZ -0.08 0.07 -0.04 -0.04 7.32 7.23 1kunA13 TRP 34 H 0.19 0.16 0.02 -0.55 7.97 7.79 1kunA13 TRP 34 HA -0.13 0.28 0.51 -0.75 4.62 4.53 1kunA13 TRP 34 HB2 0.05 0.01 0.09 -0.04 3.23 3.34 1kunA13 TRP 34 HB3 0.24 -0.03 0.04 -0.04 3.23 3.44 1kunA13 TRP 34 HD1 -0.11 -0.00 -0.03 -0.04 7.22 7.04 1kunA13 TRP 34 HE1 -0.11 0.01 -0.08 -0.04 10.20 9.97 1kunA13 TRP 34 HE3 0.01 -0.05 -0.90 -0.04 7.59 6.61 1kunA13 TRP 34 HZ2 -0.07 -0.01 -0.06 -0.04 7.44 7.26 1kunA13 TRP 34 HZ3 -0.02 0.03 -0.04 -0.04 7.13 7.06 1kunA13 TRP 34 HH2 -0.04 -0.01 -0.03 -0.04 7.19 7.07 1kunA13 TYR 35 H -0.68 0.24 -0.23 -0.55 8.29 7.07 1kunA13 TYR 35 HA -0.22 0.20 0.27 -0.75 4.56 4.05 1kunA13 TYR 35 HB2 -0.66 -0.03 0.01 -0.04 3.06 2.34 1kunA13 TYR 35 HB3 -0.28 0.03 0.04 -0.04 2.98 2.73 1kunA13 TYR 35 HD2 -0.03 -0.04 -0.20 -0.04 7.15 6.83 1kunA13 TYR 35 HE2 -0.00 -0.11 -0.48 -0.04 6.85 6.22 1kunA13 GLY 36 H -0.19 0.17 -0.02 -0.55 8.43 7.85 1kunA13 GLY 36 HA2 -0.20 0.16 -0.47 -0.51 4.01 3.00 1kunA13 GLY 36 HA3 -0.33 0.14 0.46 -0.51 4.01 3.77 1kunA13 GLY 37 H -0.32 -0.05 -0.03 -0.55 8.43 7.49 1kunA13 GLY 37 HA2 -0.38 0.25 0.79 -0.51 4.01 4.17 1kunA13 GLY 37 HA3 -0.19 -0.01 0.27 -0.51 4.01 3.57 1kunA13 CYS 38 H -0.15 -0.02 0.01 -0.55 8.50 7.79 1kunA13 CYS 38 HA -0.01 0.06 0.32 -0.75 4.58 4.19 1kunA13 CYS 38 HB2 -0.06 0.03 -0.06 -0.04 2.97 2.84 1kunA13 CYS 38 HB3 -0.01 0.03 0.07 -0.04 2.97 3.01 1kunA13 GLY 39 H 0.08 0.29 0.38 -0.55 8.43 8.64 1kunA13 GLY 39 HA2 0.21 0.05 0.36 -0.51 4.01 4.11 1kunA13 GLY 39 HA3 0.09 -0.02 0.28 -0.51 4.01 3.85 1kunA13 GLY 40 H 0.11 0.20 0.39 -0.55 8.43 8.59 1kunA13 GLY 40 HA2 0.09 -0.07 0.33 -0.51 4.01 3.86 1kunA13 GLY 40 HA3 0.15 0.10 0.41 -0.51 4.01 4.17 1kunA13 ASN 41 H 0.04 0.07 0.11 -0.55 8.53 8.20 1kunA13 ASN 41 HA -0.00 0.18 0.71 -0.75 4.76 4.89 1kunA13 ASN 41 HB2 0.01 -0.06 0.14 -0.04 2.88 2.93 1kunA13 ASN 41 HB3 0.02 0.02 0.01 -0.04 2.79 2.79 1kunA13 ASN 41 HD21 0.04 -0.04 -0.01 -0.04 7.03 6.97 1kunA13 ASN 41 HD22 0.02 0.21 -0.07 -0.04 7.74 7.86 1kunA13 GLU 42 H -0.02 0.11 0.12 -0.55 8.60 8.26 1kunA13 GLU 42 HA -0.09 0.12 0.41 -0.75 4.29 3.97 1kunA13 GLU 42 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.12 1kunA13 GLU 42 HB3 -0.03 0.00 0.09 -0.04 1.99 2.02 1kunA13 GLU 42 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1kunA13 GLU 42 HG3 -0.02 0.05 0.05 -0.04 2.34 2.38 1kunA13 ASN 43 H -0.01 0.08 -0.17 -0.55 8.53 7.89 1kunA13 ASN 43 HA 0.08 0.04 0.58 -0.75 4.76 4.70 1kunA13 ASN 43 HB2 0.09 -0.00 0.21 -0.04 2.88 3.14 1kunA13 ASN 43 HB3 0.08 0.08 0.21 -0.04 2.79 3.13 1kunA13 ASN 43 HD21 0.24 0.67 0.24 -0.04 7.03 8.13 1kunA13 ASN 43 HD22 0.07 0.20 0.17 -0.04 7.74 8.13 1kunA13 LYS 44 H -0.49 0.62 -0.04 -0.55 8.42 7.95 1kunA13 LYS 44 HA 0.16 0.23 0.79 -0.75 4.32 4.75 1kunA13 LYS 44 HB2 0.11 0.04 -0.25 -0.04 1.87 1.73 1kunA13 LYS 44 HB3 -0.20 0.14 -0.11 -0.04 1.79 1.58 1kunA13 LYS 44 HG2 -0.31 -0.05 -0.19 -0.04 1.46 0.88 1kunA13 LYS 44 HG3 0.01 -0.04 -0.11 -0.04 1.46 1.28 1kunA13 LYS 44 HD2 -2.04 -0.01 -0.12 -0.04 1.69 -0.52 1kunA13 LYS 44 HD3 -0.50 -0.08 -0.07 -0.04 1.68 1.00 1kunA13 LYS 44 HE2 -0.44 -0.03 -0.08 -0.04 2.99 2.39 1kunA13 LYS 44 HE3 -0.06 -0.09 -0.07 -0.04 2.99 2.72 1kunA13 PHE 45 H 0.43 0.81 0.32 -0.55 8.34 9.34 1kunA13 PHE 45 HA 0.09 0.20 0.87 -0.75 4.62 5.02 1kunA13 PHE 45 HB2 0.19 -0.00 -0.08 -0.04 3.15 3.22 1kunA13 PHE 45 HB3 0.08 -0.15 0.02 -0.04 3.06 2.96 1kunA13 PHE 45 HD2 0.10 0.05 -0.21 -0.04 7.28 7.18 1kunA13 PHE 45 HE2 0.04 -0.02 -0.09 -0.04 7.38 7.26 1kunA13 PHE 45 HZ 0.00 -0.00 -0.05 -0.04 7.32 7.23 1kunA13 GLY 46 H 0.23 0.16 0.17 -0.55 8.43 8.45 1kunA13 GLY 46 HA2 0.19 0.15 0.46 -0.51 4.01 4.29 1kunA13 GLY 46 HA3 0.15 0.03 0.37 -0.51 4.01 4.05 1kunA13 SER 47 H 0.16 0.03 -0.05 -0.55 8.46 8.06 1kunA13 SER 47 HA -0.14 0.24 0.66 -0.75 4.49 4.49 1kunA13 SER 47 HB2 -0.27 -0.02 0.05 -0.04 3.95 3.67 1kunA13 SER 47 HB3 -0.02 0.15 -0.08 -0.04 3.93 3.94 1kunA13 GLN 48 H -2.21 0.26 0.06 -0.55 8.47 6.02 1kunA13 GLN 48 HA -0.75 0.08 0.26 -0.75 4.36 3.20 1kunA13 GLN 48 HB2 -3.24 0.10 0.07 -0.04 2.15 -0.97 1kunA13 GLN 48 HB3 -1.07 -0.06 0.13 -0.04 2.02 0.98 1kunA13 GLN 48 HG2 -0.34 0.00 0.00 -0.04 2.40 2.03 1kunA13 GLN 48 HG3 -0.39 0.08 0.01 -0.04 2.39 2.05 1kunA13 GLN 48 HE21 -0.16 -0.07 -0.07 -0.04 6.97 6.63 1kunA13 GLN 48 HE22 -0.16 0.05 -0.11 -0.04 7.69 7.43 1kunA13 LYS 49 H -0.50 0.10 -0.20 -0.55 8.42 7.27 1kunA13 LYS 49 HA -0.21 0.08 0.36 -0.75 4.32 3.79 1kunA13 LYS 49 HB2 -0.16 -0.10 0.01 -0.04 1.87 1.57 1kunA13 LYS 49 HB3 -0.13 0.10 -0.04 -0.04 1.79 1.67 1kunA13 LYS 49 HG2 -0.16 0.08 0.03 -0.04 1.46 1.36 1kunA13 LYS 49 HG3 -0.27 -0.09 0.06 -0.04 1.46 1.11 1kunA13 LYS 49 HD2 -0.09 0.05 -0.01 -0.04 1.69 1.60 1kunA13 LYS 49 HD3 -0.11 0.05 0.00 -0.04 1.68 1.58 1kunA13 LYS 49 HE2 -0.07 0.06 -0.01 -0.04 2.99 2.93 1kunA13 LYS 49 HE3 -0.15 -0.07 -0.00 -0.04 2.99 2.73 1kunA13 GLU 50 H -0.17 0.05 -0.28 -0.55 8.60 7.66 1kunA13 GLU 50 HA -0.07 0.08 0.33 -0.75 4.29 3.88 1kunA13 GLU 50 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.13 1kunA13 GLU 50 HB3 0.02 0.16 0.16 -0.04 1.99 2.29 1kunA13 GLU 50 HG2 0.34 0.08 -0.02 -0.04 2.34 2.69 1kunA13 GLU 50 HG3 0.10 0.09 0.05 -0.04 2.34 2.54 1kunA13 CYS 51 H -0.24 0.35 -0.26 -0.55 8.50 7.80 1kunA13 CYS 51 HA -2.32 0.05 0.30 -0.75 4.58 1.86 1kunA13 CYS 51 HB2 -0.10 -0.03 -0.13 -0.04 2.97 2.66 1kunA13 CYS 51 HB3 -0.18 0.18 0.06 -0.04 2.97 2.98 1kunA13 GLU 52 H -0.25 0.66 -0.04 -0.55 8.60 8.42 1kunA13 GLU 52 HA -0.07 -0.04 0.38 -0.75 4.29 3.81 1kunA13 GLU 52 HB2 -0.16 0.02 0.06 -0.04 2.09 1.97 1kunA13 GLU 52 HB3 -0.14 0.06 0.15 -0.04 1.99 2.02 1kunA13 GLU 52 HG2 -0.08 -0.01 0.01 -0.04 2.34 2.21 1kunA13 GLU 52 HG3 -0.05 0.12 0.03 -0.04 2.34 2.40 1kunA13 LYS 53 H -0.16 0.70 -0.07 -0.55 8.42 8.34 1kunA13 LYS 53 HA -0.09 0.08 0.26 -0.75 4.32 3.81 1kunA13 LYS 53 HB2 -0.09 -0.07 0.06 -0.04 1.87 1.73 1kunA13 LYS 53 HB3 -0.10 0.10 0.05 -0.04 1.79 1.80 1kunA13 LYS 53 HG2 -0.05 0.04 -0.09 -0.04 1.46 1.31 1kunA13 LYS 53 HG3 -0.05 -0.02 0.06 -0.04 1.46 1.40 1kunA13 LYS 53 HD2 -0.05 -0.04 -0.03 -0.04 1.69 1.54 1kunA13 LYS 53 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.54 1kunA13 LYS 53 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.92 1kunA13 LYS 53 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1kunA13 VAL 54 H -0.25 0.27 -0.74 -0.55 8.24 6.97 1kunA13 VAL 54 HA -0.06 0.07 0.69 -0.75 4.13 4.07 1kunA13 VAL 54 HB -0.47 0.09 0.18 -0.04 2.12 1.88 1kunA13 VAL 54 HG13 0.18 -0.03 -0.08 -0.04 0.97 0.99 1kunA13 VAL 54 HG23 0.07 0.00 -0.04 -0.04 0.95 0.94 1kunA13 CYS 55 H -0.24 0.54 0.14 -0.55 8.50 8.39 1kunA13 CYS 55 HA -0.24 0.08 0.78 -0.75 4.58 4.45 1kunA13 CYS 55 HB2 -0.36 -0.10 -0.03 -0.04 2.97 2.43 1kunA13 CYS 55 HB3 -0.50 0.00 -0.03 -0.04 2.97 2.40 1kunA13 ALA 56 H -0.13 0.49 0.16 -0.55 8.40 8.38 1kunA13 ALA 56 HA -0.04 0.14 0.68 -0.75 4.34 4.36 1kunA13 ALA 56 HB3 0.01 -0.04 0.14 -0.04 1.41 1.47 1kunA13 PRO 57 HA -0.05 0.06 0.36 -0.51 4.44 4.30 1kunA13 PRO 57 HB2 -0.03 -0.05 -0.01 -0.04 2.28 2.14 1kunA13 PRO 57 HB3 -0.05 0.05 0.02 -0.04 2.02 2.01 1kunA13 PRO 57 HG2 -0.04 0.00 0.02 -0.04 2.03 1.98 1kunA13 PRO 57 HG3 -0.05 0.01 0.04 -0.04 2.03 1.98 1kunA13 PRO 57 HD2 -0.07 0.14 0.32 -0.04 3.68 4.03 1kunA13 PRO 57 HD3 -0.09 0.17 -0.23 -0.04 3.65 3.46 1kunA13 VAL 58 H -0.03 0.06 0.05 -0.55 8.24 7.78 1kunA13 VAL 58 HA -0.02 0.19 0.50 -0.75 4.13 4.05 1kunA13 VAL 58 HB -0.02 -0.02 0.04 -0.04 2.12 2.07 1kunA13 VAL 58 HG13 -0.03 0.04 -0.22 -0.04 0.97 0.73 1kunA13 VAL 58 HG23 -0.03 0.00 0.01 -0.04 0.95 0.90