============================================================================= 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 -6.263 13.155 -3.893 -99.200 -91.000 TRP 21 1.040 6.366 3.254 -6.318 -99.200 -91.000 TRP6 21 1.020 6.849 3.054 -8.599 -99.200 -91.000 TYR 22 0.840 -1.888 0.000 -8.869 -99.200 -91.000 TYR 23 0.840 1.286 -7.459 -8.666 -99.200 -91.000 PHE 33 1.000 -1.748 3.991 -5.105 -99.200 -91.000 TRP 34 1.040 -1.263 12.207 -7.634 -99.200 -91.000 TRP6 34 1.020 0.295 13.217 -6.202 -99.200 -91.000 TYR 35 0.840 -2.421 5.458 0.628 -99.200 -91.000 PHE 45 1.000 3.298 -3.046 -1.596 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kunA7 GLU 1 HA 0.01 -0.14 0.21 -0.75 4.29 3.62 1kunA7 GLU 1 HB2 0.01 0.02 0.11 -0.04 2.09 2.18 1kunA7 GLU 1 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 1kunA7 GLU 1 HG2 0.01 0.02 0.03 -0.04 2.34 2.35 1kunA7 GLU 1 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1kunA7 THR 2 H 0.01 -0.06 0.09 -0.55 8.28 7.78 1kunA7 THR 2 HA 0.01 -0.03 0.23 -0.75 4.39 3.85 1kunA7 THR 2 HB 0.01 0.10 0.25 -0.04 4.32 4.64 1kunA7 THR 2 HG23 0.01 -0.02 0.11 -0.04 1.22 1.27 1kunA7 ASP 3 H 0.02 -0.02 0.08 -0.55 8.40 7.93 1kunA7 ASP 3 HA 0.00 0.23 0.74 -0.75 4.63 4.85 1kunA7 ASP 3 HB2 0.02 -0.03 0.19 -0.04 2.71 2.85 1kunA7 ASP 3 HB3 0.01 0.11 0.06 -0.04 2.70 2.84 1kunA7 ILE 4 H 0.02 0.38 -0.09 -0.55 8.25 8.01 1kunA7 ILE 4 HA 0.04 0.01 0.33 -0.75 4.18 3.81 1kunA7 ILE 4 HB 0.04 0.03 0.07 -0.04 1.89 1.99 1kunA7 ILE 4 HG12 0.14 0.03 -0.24 -0.04 1.49 1.38 1kunA7 ILE 4 HG13 0.06 -0.11 -0.02 -0.04 1.21 1.09 1kunA7 ILE 4 HG23 0.05 0.05 -0.02 -0.04 0.93 0.96 1kunA7 ILE 4 HD13 0.06 0.06 -0.20 -0.04 0.88 0.75 1kunA7 CYS 5 H 0.02 0.05 -0.66 -0.55 8.50 7.35 1kunA7 CYS 5 HA 0.16 0.05 0.38 -0.75 4.58 4.41 1kunA7 CYS 5 HB2 -0.06 0.02 -0.02 -0.04 2.97 2.86 1kunA7 CYS 5 HB3 -0.41 0.05 0.08 -0.04 2.97 2.65 1kunA7 LYS 6 H 0.08 0.57 -0.38 -0.55 8.42 8.14 1kunA7 LYS 6 HA 0.11 0.11 0.71 -0.75 4.32 4.50 1kunA7 LYS 6 HB2 0.06 -0.01 0.05 -0.04 1.87 1.93 1kunA7 LYS 6 HB3 0.05 0.16 0.15 -0.04 1.79 2.10 1kunA7 LYS 6 HG2 0.04 0.00 -0.15 -0.04 1.46 1.32 1kunA7 LYS 6 HG3 0.04 -0.02 0.12 -0.04 1.46 1.56 1kunA7 LYS 6 HD2 0.03 -0.11 0.05 -0.04 1.69 1.61 1kunA7 LYS 6 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1kunA7 LYS 6 HE2 0.03 -0.00 0.03 -0.04 2.99 3.00 1kunA7 LYS 6 HE3 0.03 0.03 0.03 -0.04 2.99 3.03 1kunA7 LEU 7 H 0.10 0.42 -0.11 -0.55 8.37 8.23 1kunA7 LEU 7 HA 0.04 0.15 0.87 -0.75 4.35 4.65 1kunA7 LEU 7 HB2 0.06 0.10 0.24 -0.04 1.64 2.00 1kunA7 LEU 7 HB3 0.03 -0.09 0.08 -0.04 1.64 1.62 1kunA7 LEU 7 HG 0.05 -0.00 -0.07 -0.04 1.64 1.57 1kunA7 LEU 7 HD13 0.03 -0.04 0.01 -0.04 0.93 0.89 1kunA7 LEU 7 HD23 0.03 0.02 -0.13 -0.04 0.89 0.77 1kunA7 PRO 8 HA -0.05 0.10 0.11 -0.51 4.44 4.09 1kunA7 PRO 8 HB2 -0.11 0.00 0.02 -0.04 2.28 2.15 1kunA7 PRO 8 HB3 -0.05 0.07 0.10 -0.04 2.02 2.10 1kunA7 PRO 8 HG2 -0.04 -0.04 -0.04 -0.04 2.03 1.87 1kunA7 PRO 8 HG3 -0.02 0.06 0.05 -0.04 2.03 2.07 1kunA7 PRO 8 HD2 0.00 0.03 0.20 -0.04 3.68 3.87 1kunA7 PRO 8 HD3 0.01 0.24 0.24 -0.04 3.65 4.10 1kunA7 LYS 9 H -0.34 0.12 0.05 -0.55 8.42 7.70 1kunA7 LYS 9 HA -1.22 0.20 0.68 -0.75 4.32 3.23 1kunA7 LYS 9 HB2 -1.84 0.03 0.02 -0.04 1.87 0.04 1kunA7 LYS 9 HB3 -0.51 -0.03 0.19 -0.04 1.79 1.39 1kunA7 LYS 9 HG2 -0.54 0.01 -0.22 -0.04 1.46 0.66 1kunA7 LYS 9 HG3 -0.89 0.03 -0.09 -0.04 1.46 0.47 1kunA7 LYS 9 HD2 -0.04 0.03 -0.02 -0.04 1.69 1.61 1kunA7 LYS 9 HD3 -0.17 0.00 0.03 -0.04 1.68 1.49 1kunA7 LYS 9 HE2 0.18 -0.09 -0.09 -0.04 2.99 2.95 1kunA7 LYS 9 HE3 0.04 0.02 -0.01 -0.04 2.99 2.99 1kunA7 ASP 10 H -0.25 0.33 -0.05 -0.55 8.40 7.88 1kunA7 ASP 10 HA 0.03 0.14 0.83 -0.75 4.63 4.88 1kunA7 ASP 10 HB2 0.09 -0.14 0.16 -0.04 2.71 2.77 1kunA7 ASP 10 HB3 0.06 0.14 0.03 -0.04 2.70 2.89 1kunA7 GLU 11 H 0.17 0.09 0.02 -0.55 8.60 8.33 1kunA7 GLU 11 HA 0.29 0.37 0.91 -0.75 4.29 5.10 1kunA7 GLU 11 HB2 0.52 0.02 -0.21 -0.04 2.09 2.39 1kunA7 GLU 11 HB3 0.39 0.03 -0.46 -0.04 1.99 1.91 1kunA7 GLU 11 HG2 0.19 -0.13 0.08 -0.04 2.34 2.44 1kunA7 GLU 11 HG3 0.11 0.06 -0.10 -0.04 2.34 2.37 1kunA7 GLY 12 H 0.21 0.15 0.05 -0.55 8.43 8.30 1kunA7 GLY 12 HA2 0.07 0.07 0.25 -0.51 4.01 3.90 1kunA7 GLY 12 HA3 0.03 0.02 0.81 -0.51 4.01 4.36 1kunA7 THR 13 H -0.05 0.04 0.09 -0.55 8.28 7.81 1kunA7 THR 13 HA 0.10 0.23 0.82 -0.75 4.39 4.79 1kunA7 THR 13 HB -0.02 0.02 -0.03 -0.04 4.32 4.25 1kunA7 THR 13 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 1kunA7 CYS 14 H -0.19 -0.01 0.09 -0.55 8.50 7.85 1kunA7 CYS 14 HA -0.25 0.02 0.31 -0.75 4.58 3.91 1kunA7 CYS 14 HB2 -0.48 0.01 -0.01 -0.04 2.97 2.44 1kunA7 CYS 14 HB3 -0.34 0.09 0.03 -0.04 2.97 2.71 1kunA7 ARG 15 H -0.20 0.08 0.13 -0.55 8.46 7.92 1kunA7 ARG 15 HA 0.05 0.09 0.43 -0.75 4.34 4.15 1kunA7 ARG 15 HB2 -0.05 0.02 0.14 -0.04 1.90 1.96 1kunA7 ARG 15 HB3 -0.11 -0.08 0.07 -0.04 1.80 1.65 1kunA7 ARG 15 HG2 -0.05 -0.01 -0.03 -0.04 1.67 1.54 1kunA7 ARG 15 HG3 -0.07 0.03 -0.32 -0.04 1.67 1.28 1kunA7 ARG 15 HD2 -0.04 -0.00 -0.03 -0.04 3.22 3.10 1kunA7 ARG 15 HD3 0.01 0.02 0.12 -0.04 3.22 3.33 1kunA7 ASP 16 H -0.26 -0.02 -0.51 -0.55 8.40 7.07 1kunA7 ASP 16 HA -0.13 0.11 0.65 -0.75 4.63 4.51 1kunA7 ASP 16 HB2 -0.14 -0.01 0.11 -0.04 2.71 2.63 1kunA7 ASP 16 HB3 -0.09 0.03 0.12 -0.04 2.70 2.72 1kunA7 PHE 17 H -0.05 0.27 -0.22 -0.55 8.34 7.79 1kunA7 PHE 17 HA -0.09 -0.04 0.35 -0.75 4.62 4.08 1kunA7 PHE 17 HB2 -0.85 -0.06 0.02 -0.04 3.15 2.22 1kunA7 PHE 17 HB3 0.04 0.15 0.02 -0.04 3.06 3.22 1kunA7 PHE 17 HD2 -0.18 0.22 -0.10 -0.04 7.28 7.17 1kunA7 PHE 17 HE2 -0.09 -0.09 -0.25 -0.04 7.38 6.91 1kunA7 PHE 17 HZ -0.07 0.05 -0.26 -0.04 7.32 6.99 1kunA7 ILE 18 H 0.23 0.02 0.18 -0.55 8.25 8.13 1kunA7 ILE 18 HA 0.40 0.21 0.86 -0.75 4.18 4.89 1kunA7 ILE 18 HB 0.11 0.02 0.04 -0.04 1.89 2.02 1kunA7 ILE 18 HG12 0.04 0.11 -0.27 -0.04 1.49 1.32 1kunA7 ILE 18 HG13 0.08 -0.36 -0.20 -0.04 1.21 0.68 1kunA7 ILE 18 HG23 -0.01 0.04 -0.04 -0.04 0.93 0.88 1kunA7 ILE 18 HD13 0.16 0.03 -0.38 -0.04 0.88 0.65 1kunA7 LEU 19 H 0.08 0.16 0.10 -0.55 8.37 8.17 1kunA7 LEU 19 HA -0.33 0.22 0.81 -0.75 4.35 4.30 1kunA7 LEU 19 HB2 -0.27 -0.02 0.14 -0.04 1.64 1.44 1kunA7 LEU 19 HB3 -0.43 0.04 -0.05 -0.04 1.64 1.15 1kunA7 LEU 19 HG -1.96 -0.01 -0.17 -0.04 1.64 -0.54 1kunA7 LEU 19 HD13 -0.67 -0.00 -0.06 -0.04 0.93 0.15 1kunA7 LEU 19 HD23 -1.32 0.01 -0.35 -0.04 0.89 -0.82 1kunA7 LYS 20 H -0.55 0.55 0.43 -0.55 8.42 8.30 1kunA7 LYS 20 HA 0.02 0.23 0.79 -0.75 4.32 4.61 1kunA7 LYS 20 HB2 -0.60 -0.08 0.00 -0.04 1.87 1.15 1kunA7 LYS 20 HB3 -0.02 0.01 0.00 -0.04 1.79 1.75 1kunA7 LYS 20 HG2 0.05 0.01 -0.32 -0.04 1.46 1.16 1kunA7 LYS 20 HG3 -0.25 -0.00 -0.18 -0.04 1.46 0.98 1kunA7 LYS 20 HD2 0.02 -0.09 -0.83 -0.04 1.69 0.74 1kunA7 LYS 20 HD3 0.10 0.01 -0.56 -0.04 1.68 1.19 1kunA7 LYS 20 HE2 0.04 -0.06 -0.14 -0.04 2.99 2.80 1kunA7 LYS 20 HE3 -0.13 0.06 -0.13 -0.04 2.99 2.76 1kunA7 TRP 21 H 0.43 0.72 0.30 -0.55 7.97 8.87 1kunA7 TRP 21 HA 0.30 0.26 0.78 -0.75 4.62 5.21 1kunA7 TRP 21 HB2 0.22 -0.08 -0.27 -0.04 3.23 3.06 1kunA7 TRP 21 HB3 0.12 -0.04 -0.27 -0.04 3.23 3.00 1kunA7 TRP 21 HD1 0.07 0.20 -0.85 -0.04 7.22 6.59 1kunA7 TRP 21 HE1 0.00 0.15 -0.02 -0.04 10.20 10.28 1kunA7 TRP 21 HE3 0.01 0.04 -0.54 -0.04 7.59 7.06 1kunA7 TRP 21 HZ2 -0.02 0.06 0.00 -0.04 7.44 7.44 1kunA7 TRP 21 HZ3 -0.02 0.19 0.04 -0.04 7.13 7.30 1kunA7 TRP 21 HH2 -0.02 0.05 0.03 -0.04 7.19 7.21 1kunA7 TYR 22 H 0.39 0.74 0.36 -0.55 8.29 9.23 1kunA7 TYR 22 HA 0.39 0.14 0.83 -0.75 4.56 5.17 1kunA7 TYR 22 HB2 -0.16 0.27 0.18 -0.04 3.06 3.31 1kunA7 TYR 22 HB3 -0.50 -0.09 -0.07 -0.04 2.98 2.28 1kunA7 TYR 22 HD2 -0.06 0.18 -0.17 -0.04 7.15 7.06 1kunA7 TYR 22 HE2 -0.08 0.00 -0.14 -0.04 6.85 6.59 1kunA7 TYR 23 H 0.41 0.19 0.14 -0.55 8.29 8.47 1kunA7 TYR 23 HA -0.11 0.11 0.68 -0.75 4.56 4.48 1kunA7 TYR 23 HB2 0.05 -0.08 0.03 -0.04 3.06 3.02 1kunA7 TYR 23 HB3 0.10 0.05 0.16 -0.04 2.98 3.25 1kunA7 TYR 23 HD2 -0.03 0.04 -0.16 -0.04 7.15 6.96 1kunA7 TYR 23 HE2 -0.03 0.06 -0.27 -0.04 6.85 6.58 1kunA7 ASP 24 H -0.73 0.58 0.31 -0.55 8.40 8.00 1kunA7 ASP 24 HA -0.13 0.22 0.70 -0.75 4.63 4.67 1kunA7 ASP 24 HB2 -0.81 0.08 -0.05 -0.04 2.71 1.88 1kunA7 ASP 24 HB3 -0.37 -0.08 0.12 -0.04 2.70 2.33 1kunA7 PRO 25 HA -0.03 0.09 0.38 -0.51 4.44 4.37 1kunA7 PRO 25 HB2 0.03 0.01 -0.04 -0.04 2.28 2.24 1kunA7 PRO 25 HB3 0.10 0.09 0.11 -0.04 2.02 2.27 1kunA7 PRO 25 HG2 0.06 -0.10 0.04 -0.04 2.03 1.98 1kunA7 PRO 25 HG3 0.10 0.11 0.06 -0.04 2.03 2.26 1kunA7 PRO 25 HD2 0.07 0.30 0.25 -0.04 3.68 4.25 1kunA7 PRO 25 HD3 0.18 0.41 0.05 -0.04 3.65 4.26 1kunA7 ASN 26 H -0.05 0.02 -0.53 -0.55 8.53 7.43 1kunA7 ASN 26 HA -0.02 0.08 0.34 -0.75 4.76 4.41 1kunA7 ASN 26 HB2 -0.02 -0.06 0.02 -0.04 2.88 2.78 1kunA7 ASN 26 HB3 -0.01 0.03 0.02 -0.04 2.79 2.78 1kunA7 ASN 26 HD21 0.04 -0.04 -0.02 -0.04 7.03 6.97 1kunA7 ASN 26 HD22 0.03 0.03 -0.02 -0.04 7.74 7.74 1kunA7 THR 27 H -0.13 0.23 -0.16 -0.55 8.28 7.67 1kunA7 THR 27 HA -0.05 0.14 0.64 -0.75 4.39 4.35 1kunA7 THR 27 HB -0.08 0.01 -0.02 -0.04 4.32 4.19 1kunA7 THR 27 HG23 -0.08 -0.01 -0.03 -0.04 1.22 1.06 1kunA7 LYS 28 H -0.27 0.47 0.15 -0.55 8.42 8.21 1kunA7 LYS 28 HA -0.33 0.01 0.11 -0.75 4.32 3.36 1kunA7 LYS 28 HB2 -0.00 0.21 0.45 -0.04 1.87 2.49 1kunA7 LYS 28 HB3 0.10 -0.05 0.22 -0.04 1.79 2.01 1kunA7 LYS 28 HG2 0.09 -0.07 0.02 -0.04 1.46 1.45 1kunA7 LYS 28 HG3 -0.03 0.15 -0.28 -0.04 1.46 1.26 1kunA7 LYS 28 HD2 0.03 -0.09 0.01 -0.04 1.69 1.59 1kunA7 LYS 28 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 1kunA7 LYS 28 HE2 -0.01 0.13 0.03 -0.04 2.99 3.10 1kunA7 LYS 28 HE3 0.00 -0.13 -0.01 -0.04 2.99 2.80 1kunA7 SER 29 H -0.34 -0.04 0.02 -0.55 8.46 7.55 1kunA7 SER 29 HA 0.05 0.23 0.67 -0.75 4.49 4.69 1kunA7 SER 29 HB2 -0.04 0.12 -0.16 -0.04 3.95 3.83 1kunA7 SER 29 HB3 -0.08 0.00 -0.02 -0.04 3.93 3.79 1kunA7 CYS 30 H -0.03 0.18 0.14 -0.55 8.50 8.23 1kunA7 CYS 30 HA -0.15 0.27 1.05 -0.75 4.58 5.00 1kunA7 CYS 30 HB2 0.01 -0.09 0.05 -0.04 2.97 2.90 1kunA7 CYS 30 HB3 0.19 0.03 -0.16 -0.04 2.97 2.99 1kunA7 ALA 31 H -0.17 0.72 0.37 -0.55 8.40 8.76 1kunA7 ALA 31 HA 0.23 0.12 0.90 -0.75 4.34 4.83 1kunA7 ALA 31 HB3 -0.08 0.02 -0.01 -0.04 1.41 1.30 1kunA7 ARG 32 H -0.45 0.11 0.19 -0.55 8.46 7.76 1kunA7 ARG 32 HA -0.60 0.30 0.88 -0.75 4.34 4.17 1kunA7 ARG 32 HB2 -1.99 -0.08 0.10 -0.04 1.90 -0.10 1kunA7 ARG 32 HB3 -0.64 -0.02 0.14 -0.04 1.80 1.24 1kunA7 ARG 32 HG2 -0.59 -0.05 -0.14 -0.04 1.67 0.84 1kunA7 ARG 32 HG3 -0.71 0.19 0.09 -0.04 1.67 1.21 1kunA7 ARG 32 HD2 -0.60 -0.05 -0.03 -0.04 3.22 2.50 1kunA7 ARG 32 HD3 -0.45 -0.01 -0.07 -0.04 3.22 2.65 1kunA7 PHE 33 H -0.20 0.76 0.40 -0.55 8.34 8.74 1kunA7 PHE 33 HA -0.17 0.12 0.65 -0.75 4.62 4.47 1kunA7 PHE 33 HB2 -0.03 -0.01 -0.02 -0.04 3.15 3.05 1kunA7 PHE 33 HB3 0.05 0.08 -0.38 -0.04 3.06 2.76 1kunA7 PHE 33 HD2 0.11 0.02 -0.31 -0.04 7.28 7.06 1kunA7 PHE 33 HE2 0.16 0.20 -0.30 -0.04 7.38 7.40 1kunA7 PHE 33 HZ -0.15 0.12 -0.06 -0.04 7.32 7.19 1kunA7 TRP 34 H 0.15 0.17 0.04 -0.55 7.97 7.78 1kunA7 TRP 34 HA -0.10 0.16 0.34 -0.75 4.62 4.26 1kunA7 TRP 34 HB2 -0.11 -0.00 0.08 -0.04 3.23 3.15 1kunA7 TRP 34 HB3 -0.09 -0.00 0.11 -0.04 3.23 3.21 1kunA7 TRP 34 HD1 -0.13 0.00 -0.01 -0.04 7.22 7.04 1kunA7 TRP 34 HE1 -0.07 0.01 -0.04 -0.04 10.20 10.06 1kunA7 TRP 34 HE3 0.03 -0.01 -0.70 -0.04 7.59 6.88 1kunA7 TRP 34 HZ2 -0.02 -0.01 -0.05 -0.04 7.44 7.32 1kunA7 TRP 34 HZ3 0.01 0.06 -0.18 -0.04 7.13 6.99 1kunA7 TRP 34 HH2 0.00 0.00 -0.05 -0.04 7.19 7.10 1kunA7 TYR 35 H -0.57 0.37 -0.25 -0.55 8.29 7.29 1kunA7 TYR 35 HA 0.14 0.11 0.21 -0.75 4.56 4.26 1kunA7 TYR 35 HB2 -0.97 0.00 0.03 -0.04 3.06 2.08 1kunA7 TYR 35 HB3 -0.27 0.04 -0.06 -0.04 2.98 2.65 1kunA7 TYR 35 HD2 0.11 0.13 -0.05 -0.04 7.15 7.30 1kunA7 TYR 35 HE2 0.06 0.01 -0.04 -0.04 6.85 6.84 1kunA7 GLY 36 H 0.09 0.42 -0.12 -0.55 8.43 8.27 1kunA7 GLY 36 HA2 -0.12 -0.02 0.48 -0.51 4.01 3.84 1kunA7 GLY 36 HA3 -0.21 0.12 0.49 -0.51 4.01 3.90 1kunA7 GLY 37 H -1.06 0.65 -0.56 -0.55 8.43 6.92 1kunA7 GLY 37 HA2 -0.87 0.03 0.26 -0.51 4.01 2.92 1kunA7 GLY 37 HA3 -0.32 0.14 0.75 -0.51 4.01 4.07 1kunA7 CYS 38 H -0.24 0.15 -0.21 -0.55 8.50 7.65 1kunA7 CYS 38 HA -0.08 0.01 0.35 -0.75 4.58 4.11 1kunA7 CYS 38 HB2 -0.14 0.07 0.10 -0.04 2.97 2.95 1kunA7 CYS 38 HB3 -0.09 -0.05 0.08 -0.04 2.97 2.87 1kunA7 GLY 39 H -0.01 0.50 0.08 -0.55 8.43 8.45 1kunA7 GLY 39 HA2 0.05 0.19 0.80 -0.51 4.01 4.54 1kunA7 GLY 39 HA3 0.03 -0.11 0.34 -0.51 4.01 3.76 1kunA7 GLY 40 H 0.21 0.31 -0.04 -0.55 8.43 8.36 1kunA7 GLY 40 HA2 0.12 0.03 0.76 -0.51 4.01 4.40 1kunA7 GLY 40 HA3 0.29 0.28 0.15 -0.51 4.01 4.22 1kunA7 ASN 41 H 0.05 0.03 0.04 -0.55 8.53 8.11 1kunA7 ASN 41 HA 0.04 0.06 0.30 -0.75 4.76 4.40 1kunA7 ASN 41 HB2 0.02 -0.04 0.12 -0.04 2.88 2.94 1kunA7 ASN 41 HB3 0.01 0.01 0.09 -0.04 2.79 2.86 1kunA7 ASN 41 HD21 -0.03 -0.15 -0.17 -0.04 7.03 6.63 1kunA7 ASN 41 HD22 -0.04 0.63 -0.41 -0.04 7.74 7.88 1kunA7 GLU 42 H 0.01 0.08 0.13 -0.55 8.60 8.28 1kunA7 GLU 42 HA -0.05 0.09 0.39 -0.75 4.29 3.97 1kunA7 GLU 42 HB2 0.00 -0.04 0.15 -0.04 2.09 2.16 1kunA7 GLU 42 HB3 -0.02 0.02 0.07 -0.04 1.99 2.02 1kunA7 GLU 42 HG2 0.01 0.00 0.06 -0.04 2.34 2.37 1kunA7 GLU 42 HG3 -0.01 0.04 0.07 -0.04 2.34 2.40 1kunA7 ASN 43 H -0.01 0.07 -0.44 -0.55 8.53 7.61 1kunA7 ASN 43 HA -0.04 0.01 0.45 -0.75 4.76 4.43 1kunA7 ASN 43 HB2 0.12 0.06 0.16 -0.04 2.88 3.17 1kunA7 ASN 43 HB3 0.07 0.16 0.19 -0.04 2.79 3.16 1kunA7 ASN 43 HD21 0.24 0.69 0.28 -0.04 7.03 8.20 1kunA7 ASN 43 HD22 0.40 0.13 0.25 -0.04 7.74 8.48 1kunA7 LYS 44 H -0.47 0.67 0.16 -0.55 8.42 8.22 1kunA7 LYS 44 HA 0.04 0.16 0.85 -0.75 4.32 4.62 1kunA7 LYS 44 HB2 -0.35 -0.04 0.18 -0.04 1.87 1.61 1kunA7 LYS 44 HB3 -0.63 -0.06 -0.01 -0.04 1.79 1.05 1kunA7 LYS 44 HG2 -0.36 0.01 -0.20 -0.04 1.46 0.87 1kunA7 LYS 44 HG3 -0.19 -0.05 -0.38 -0.04 1.46 0.80 1kunA7 LYS 44 HD2 -0.17 -0.06 -0.01 -0.04 1.69 1.41 1kunA7 LYS 44 HD3 -0.52 -0.09 -0.04 -0.04 1.68 0.99 1kunA7 LYS 44 HE2 0.14 -0.10 -0.04 -0.04 2.99 2.95 1kunA7 LYS 44 HE3 0.22 0.04 -0.05 -0.04 2.99 3.16 1kunA7 PHE 45 H 0.28 0.82 0.26 -0.55 8.34 9.16 1kunA7 PHE 45 HA 0.09 0.16 0.76 -0.75 4.62 4.88 1kunA7 PHE 45 HB2 0.21 0.01 0.01 -0.04 3.15 3.34 1kunA7 PHE 45 HB3 0.07 -0.14 0.07 -0.04 3.06 3.02 1kunA7 PHE 45 HD2 0.11 0.07 -0.13 -0.04 7.28 7.30 1kunA7 PHE 45 HE2 0.06 0.02 -0.08 -0.04 7.38 7.34 1kunA7 PHE 45 HZ 0.02 0.03 -0.08 -0.04 7.32 7.26 1kunA7 GLY 46 H 0.21 0.16 0.19 -0.55 8.43 8.44 1kunA7 GLY 46 HA2 0.22 0.17 0.55 -0.51 4.01 4.43 1kunA7 GLY 46 HA3 0.15 0.03 0.34 -0.51 4.01 4.02 1kunA7 SER 47 H 0.12 0.02 -0.06 -0.55 8.46 8.00 1kunA7 SER 47 HA -0.42 0.25 0.73 -0.75 4.49 4.29 1kunA7 SER 47 HB2 -0.15 -0.07 -0.08 -0.04 3.95 3.61 1kunA7 SER 47 HB3 -0.28 -0.02 -0.00 -0.04 3.93 3.59 1kunA7 GLN 48 H -2.07 0.26 0.05 -0.55 8.47 6.16 1kunA7 GLN 48 HA -0.60 0.06 0.27 -0.75 4.36 3.34 1kunA7 GLN 48 HB2 -1.75 0.10 0.09 -0.04 2.15 0.55 1kunA7 GLN 48 HB3 -0.80 -0.03 0.13 -0.04 2.02 1.27 1kunA7 GLN 48 HG2 -0.28 -0.05 -0.25 -0.04 2.40 1.78 1kunA7 GLN 48 HG3 -0.24 0.07 0.04 -0.04 2.39 2.22 1kunA7 GLN 48 HE21 -0.16 -0.03 -0.10 -0.04 6.97 6.64 1kunA7 GLN 48 HE22 -0.12 0.06 -0.02 -0.04 7.69 7.56 1kunA7 LYS 49 H -0.44 0.11 -0.24 -0.55 8.42 7.30 1kunA7 LYS 49 HA -0.19 0.06 0.27 -0.75 4.32 3.70 1kunA7 LYS 49 HB2 -0.12 0.08 0.06 -0.04 1.87 1.85 1kunA7 LYS 49 HB3 -0.18 0.02 0.05 -0.04 1.79 1.64 1kunA7 LYS 49 HG2 -0.23 -0.10 -0.10 -0.04 1.46 0.99 1kunA7 LYS 49 HG3 -0.15 0.03 -0.32 -0.04 1.46 0.98 1kunA7 LYS 49 HD2 -0.08 0.05 -0.09 -0.04 1.69 1.53 1kunA7 LYS 49 HD3 -0.10 0.03 -0.04 -0.04 1.68 1.53 1kunA7 LYS 49 HE2 -0.05 0.05 -0.05 -0.04 2.99 2.90 1kunA7 LYS 49 HE3 -0.08 -0.02 -0.05 -0.04 2.99 2.80 1kunA7 GLU 50 H -0.21 0.48 -0.78 -0.55 8.60 7.54 1kunA7 GLU 50 HA -0.08 0.20 0.71 -0.75 4.29 4.36 1kunA7 GLU 50 HB2 -0.02 -0.05 0.02 -0.04 2.09 2.01 1kunA7 GLU 50 HB3 0.05 0.06 0.21 -0.04 1.99 2.26 1kunA7 GLU 50 HG2 0.33 0.09 -0.04 -0.04 2.34 2.68 1kunA7 GLU 50 HG3 0.10 0.07 0.04 -0.04 2.34 2.51 1kunA7 CYS 51 H -0.27 0.23 0.09 -0.55 8.50 8.00 1kunA7 CYS 51 HA -2.22 0.06 0.30 -0.75 4.58 1.97 1kunA7 CYS 51 HB2 -0.17 -0.00 -0.05 -0.04 2.97 2.71 1kunA7 CYS 51 HB3 -0.20 0.11 0.14 -0.04 2.97 2.97 1kunA7 GLU 52 H -0.25 0.64 -0.03 -0.55 8.60 8.41 1kunA7 GLU 52 HA -0.10 0.04 0.36 -0.75 4.29 3.83 1kunA7 GLU 52 HB2 -0.08 0.06 0.01 -0.04 2.09 2.04 1kunA7 GLU 52 HB3 -0.13 -0.03 -0.01 -0.04 1.99 1.77 1kunA7 GLU 52 HG2 -0.14 -0.11 -0.12 -0.04 2.34 1.93 1kunA7 GLU 52 HG3 -0.10 0.10 -0.26 -0.04 2.34 2.04 1kunA7 LYS 53 H -0.18 0.07 -0.58 -0.55 8.42 7.17 1kunA7 LYS 53 HA -0.10 0.07 0.27 -0.75 4.32 3.81 1kunA7 LYS 53 HB2 -0.11 0.13 0.05 -0.04 1.87 1.89 1kunA7 LYS 53 HB3 -0.08 -0.00 0.01 -0.04 1.79 1.68 1kunA7 LYS 53 HG2 -0.05 -0.03 0.05 -0.04 1.46 1.39 1kunA7 LYS 53 HG3 -0.07 -0.01 -0.01 -0.04 1.46 1.33 1kunA7 LYS 53 HD2 -0.06 0.02 0.07 -0.04 1.69 1.68 1kunA7 LYS 53 HD3 -0.05 -0.06 0.01 -0.04 1.68 1.54 1kunA7 LYS 53 HE2 -0.11 0.05 0.04 -0.04 2.99 2.92 1kunA7 LYS 53 HE3 -0.08 -0.08 0.08 -0.04 2.99 2.86 1kunA7 VAL 54 H -0.26 0.25 -0.83 -0.55 8.24 6.86 1kunA7 VAL 54 HA -0.07 0.13 0.82 -0.75 4.13 4.25 1kunA7 VAL 54 HB -0.44 0.06 0.14 -0.04 2.12 1.83 1kunA7 VAL 54 HG13 0.17 -0.03 -0.09 -0.04 0.97 0.99 1kunA7 VAL 54 HG23 0.04 0.01 -0.16 -0.04 0.95 0.80 1kunA7 CYS 55 H -0.27 0.47 0.18 -0.55 8.50 8.33 1kunA7 CYS 55 HA -0.28 0.12 0.79 -0.75 4.58 4.46 1kunA7 CYS 55 HB2 -0.55 -0.01 0.01 -0.04 2.97 2.38 1kunA7 CYS 55 HB3 -1.48 0.01 0.04 -0.04 2.97 1.49 1kunA7 ALA 56 H -0.17 0.48 0.16 -0.55 8.40 8.33 1kunA7 ALA 56 HA -0.06 0.15 0.76 -0.75 4.34 4.43 1kunA7 ALA 56 HB3 -0.04 -0.02 0.10 -0.04 1.41 1.41 1kunA7 PRO 57 HA -0.04 0.19 0.77 -0.51 4.44 4.85 1kunA7 PRO 57 HB2 -0.02 0.03 0.04 -0.04 2.28 2.28 1kunA7 PRO 57 HB3 -0.03 0.05 0.02 -0.04 2.02 2.01 1kunA7 PRO 57 HG2 -0.02 -0.01 -0.01 -0.04 2.03 1.96 1kunA7 PRO 57 HG3 -0.01 0.04 0.05 -0.04 2.03 2.06 1kunA7 PRO 57 HD2 -0.02 0.04 0.22 -0.04 3.68 3.88 1kunA7 PRO 57 HD3 -0.01 0.17 0.22 -0.04 3.65 3.99 1kunA7 VAL 58 H -0.03 0.26 0.03 -0.55 8.24 7.95 1kunA7 VAL 58 HA -0.03 0.16 0.42 -0.75 4.13 3.93 1kunA7 VAL 58 HB -0.03 -0.01 0.02 -0.04 2.12 2.06 1kunA7 VAL 58 HG13 -0.04 0.02 -0.29 -0.04 0.97 0.62 1kunA7 VAL 58 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.86