============================================================================= 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 -5.918 14.004 -3.661 -99.200 -91.000 TRP 21 1.040 6.300 3.477 -6.160 -99.200 -91.000 TRP6 21 1.020 6.922 3.189 -8.399 -99.200 -91.000 TYR 22 0.840 -2.142 -0.472 -8.761 -99.200 -91.000 TYR 23 0.840 1.002 -7.473 -8.484 -99.200 -91.000 PHE 33 1.000 -1.721 3.966 -5.403 -99.200 -91.000 TRP 34 1.040 -2.238 11.048 -8.903 -99.200 -91.000 TRP6 34 1.020 -0.461 12.526 -8.503 -99.200 -91.000 TYR 35 0.840 -2.562 6.699 0.341 -99.200 -91.000 PHE 45 1.000 2.686 -2.694 -1.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kunA9 GLU 1 HA -0.01 -0.08 0.22 -0.75 4.29 3.66 1kunA9 GLU 1 HB2 -0.02 0.02 0.04 -0.04 2.09 2.09 1kunA9 GLU 1 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.90 1kunA9 GLU 1 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.32 1kunA9 GLU 1 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 1kunA9 THR 2 H -0.01 0.03 0.09 -0.55 8.28 7.84 1kunA9 THR 2 HA -0.02 -0.07 0.34 -0.75 4.39 3.89 1kunA9 THR 2 HB -0.05 0.17 0.29 -0.04 4.32 4.69 1kunA9 THR 2 HG23 -0.08 0.01 -0.20 -0.04 1.22 0.91 1kunA9 ASP 3 H -0.01 0.09 0.13 -0.55 8.40 8.06 1kunA9 ASP 3 HA 0.01 0.34 0.97 -0.75 4.63 5.19 1kunA9 ASP 3 HB2 0.01 0.05 -0.12 -0.04 2.71 2.61 1kunA9 ASP 3 HB3 0.02 -0.09 0.13 -0.04 2.70 2.71 1kunA9 ILE 4 H 0.03 0.15 0.15 -0.55 8.25 8.02 1kunA9 ILE 4 HA 0.05 0.05 0.36 -0.75 4.18 3.88 1kunA9 ILE 4 HB 0.09 -0.02 -0.16 -0.04 1.89 1.75 1kunA9 ILE 4 HG12 0.04 -0.11 0.06 -0.04 1.49 1.44 1kunA9 ILE 4 HG13 0.08 0.09 -0.13 -0.04 1.21 1.21 1kunA9 ILE 4 HG23 0.04 0.01 0.08 -0.04 0.93 1.01 1kunA9 ILE 4 HD13 0.19 0.09 -0.03 -0.04 0.88 1.08 1kunA9 CYS 5 H 0.01 0.00 -0.70 -0.55 8.50 7.26 1kunA9 CYS 5 HA 0.11 0.00 0.32 -0.75 4.58 4.26 1kunA9 CYS 5 HB2 -0.09 0.10 -0.13 -0.04 2.97 2.81 1kunA9 CYS 5 HB3 -0.43 0.06 0.03 -0.04 2.97 2.60 1kunA9 LYS 6 H 0.06 0.36 -0.71 -0.55 8.42 7.58 1kunA9 LYS 6 HA 0.08 0.10 0.67 -0.75 4.32 4.42 1kunA9 LYS 6 HB2 0.04 0.05 0.03 -0.04 1.87 1.95 1kunA9 LYS 6 HB3 0.04 -0.08 0.14 -0.04 1.79 1.86 1kunA9 LYS 6 HG2 0.04 -0.02 -0.02 -0.04 1.46 1.42 1kunA9 LYS 6 HG3 0.03 -0.00 -0.13 -0.04 1.46 1.31 1kunA9 LYS 6 HD2 0.02 -0.07 0.02 -0.04 1.69 1.62 1kunA9 LYS 6 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1kunA9 LYS 6 HE2 0.01 -0.03 0.07 -0.04 2.99 3.00 1kunA9 LYS 6 HE3 0.01 0.09 0.16 -0.04 2.99 3.21 1kunA9 LEU 7 H 0.10 0.53 0.01 -0.55 8.37 8.47 1kunA9 LEU 7 HA 0.07 0.15 0.89 -0.75 4.35 4.71 1kunA9 LEU 7 HB2 0.10 0.04 0.18 -0.04 1.64 1.92 1kunA9 LEU 7 HB3 0.07 -0.03 0.11 -0.04 1.64 1.74 1kunA9 LEU 7 HG 0.06 -0.02 -0.03 -0.04 1.64 1.61 1kunA9 LEU 7 HD13 0.05 -0.05 0.04 -0.04 0.93 0.93 1kunA9 LEU 7 HD23 0.04 0.03 -0.10 -0.04 0.89 0.82 1kunA9 PRO 8 HA 0.19 0.17 0.53 -0.51 4.44 4.81 1kunA9 PRO 8 HB2 0.00 -0.03 0.07 -0.04 2.28 2.28 1kunA9 PRO 8 HB3 0.05 0.07 0.03 -0.04 2.02 2.13 1kunA9 PRO 8 HG2 0.01 0.01 -0.17 -0.04 2.03 1.84 1kunA9 PRO 8 HG3 0.03 0.05 0.01 -0.04 2.03 2.08 1kunA9 PRO 8 HD2 0.04 0.03 0.15 -0.04 3.68 3.86 1kunA9 PRO 8 HD3 0.05 0.20 0.22 -0.04 3.65 4.09 1kunA9 LYS 9 H -0.18 0.11 0.08 -0.55 8.42 7.87 1kunA9 LYS 9 HA -0.92 0.09 0.32 -0.75 4.32 3.05 1kunA9 LYS 9 HB2 -0.09 -0.01 0.20 -0.04 1.87 1.93 1kunA9 LYS 9 HB3 -0.10 -0.03 0.09 -0.04 1.79 1.72 1kunA9 LYS 9 HG2 -0.26 -0.03 0.11 -0.04 1.46 1.24 1kunA9 LYS 9 HG3 -0.11 0.01 0.07 -0.04 1.46 1.38 1kunA9 LYS 9 HD2 -0.31 -0.01 -0.01 -0.04 1.69 1.32 1kunA9 LYS 9 HD3 -1.51 0.03 -0.09 -0.04 1.68 0.07 1kunA9 LYS 9 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.92 1kunA9 LYS 9 HE3 -0.01 0.07 -0.04 -0.04 2.99 2.97 1kunA9 ASP 10 H -0.26 0.34 0.25 -0.55 8.40 8.19 1kunA9 ASP 10 HA 0.06 0.07 0.62 -0.75 4.63 4.62 1kunA9 ASP 10 HB2 0.02 0.11 0.02 -0.04 2.71 2.82 1kunA9 ASP 10 HB3 0.08 0.04 0.18 -0.04 2.70 2.96 1kunA9 GLU 11 H 0.17 0.35 -0.11 -0.55 8.60 8.46 1kunA9 GLU 11 HA 0.18 0.25 0.21 -0.75 4.29 4.18 1kunA9 GLU 11 HB2 0.17 0.03 -0.03 -0.04 2.09 2.23 1kunA9 GLU 11 HB3 0.27 0.01 -0.29 -0.04 1.99 1.94 1kunA9 GLU 11 HG2 0.37 0.21 -0.21 -0.04 2.34 2.67 1kunA9 GLU 11 HG3 0.31 0.08 -0.19 -0.04 2.34 2.50 1kunA9 GLY 12 H 0.03 0.06 -0.19 -0.55 8.43 7.78 1kunA9 GLY 12 HA2 -0.06 -0.00 0.13 -0.51 4.01 3.58 1kunA9 GLY 12 HA3 -0.19 0.13 0.25 -0.51 4.01 3.69 1kunA9 THR 13 H -0.08 0.08 0.11 -0.55 8.28 7.85 1kunA9 THR 13 HA 0.01 0.20 0.76 -0.75 4.39 4.60 1kunA9 THR 13 HB -0.02 -0.00 0.11 -0.04 4.32 4.37 1kunA9 THR 13 HG23 0.00 0.01 0.09 -0.04 1.22 1.28 1kunA9 CYS 14 H -0.15 0.43 -0.07 -0.55 8.50 8.17 1kunA9 CYS 14 HA -0.07 0.23 0.78 -0.75 4.58 4.76 1kunA9 CYS 14 HB2 -0.11 -0.04 -0.10 -0.04 2.97 2.68 1kunA9 CYS 14 HB3 -0.20 -0.17 -0.08 -0.04 2.97 2.48 1kunA9 ARG 15 H -0.17 0.06 0.07 -0.55 8.46 7.87 1kunA9 ARG 15 HA -0.29 0.23 0.66 -0.75 4.34 4.18 1kunA9 ARG 15 HB2 -0.07 -0.02 0.05 -0.04 1.90 1.82 1kunA9 ARG 15 HB3 -0.04 0.01 0.18 -0.04 1.80 1.91 1kunA9 ARG 15 HG2 -0.02 0.26 -0.10 -0.04 1.67 1.77 1kunA9 ARG 15 HG3 -0.05 -0.13 -0.60 -0.04 1.67 0.85 1kunA9 ARG 15 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.10 1kunA9 ARG 15 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.17 1kunA9 ASP 16 H -0.46 0.05 -0.05 -0.55 8.40 7.40 1kunA9 ASP 16 HA -0.09 0.24 0.74 -0.75 4.63 4.76 1kunA9 ASP 16 HB2 -0.02 0.04 -0.07 -0.04 2.71 2.62 1kunA9 ASP 16 HB3 0.04 -0.14 0.08 -0.04 2.70 2.64 1kunA9 PHE 17 H -0.18 0.22 -0.20 -0.55 8.34 7.63 1kunA9 PHE 17 HA 0.18 0.03 0.65 -0.75 4.62 4.73 1kunA9 PHE 17 HB2 -0.18 0.00 0.19 -0.04 3.15 3.13 1kunA9 PHE 17 HB3 -0.24 -0.04 0.15 -0.04 3.06 2.88 1kunA9 PHE 17 HD2 -0.06 -0.05 -0.01 -0.04 7.28 7.12 1kunA9 PHE 17 HE2 -0.07 0.02 -0.09 -0.04 7.38 7.20 1kunA9 PHE 17 HZ -0.07 0.06 -0.07 -0.04 7.32 7.20 1kunA9 ILE 18 H 0.19 0.66 -0.33 -0.55 8.25 8.22 1kunA9 ILE 18 HA 0.31 0.11 0.90 -0.75 4.18 4.73 1kunA9 ILE 18 HB 0.09 -0.03 -0.09 -0.04 1.89 1.82 1kunA9 ILE 18 HG12 0.07 -0.06 0.06 -0.04 1.49 1.52 1kunA9 ILE 18 HG13 0.05 -0.03 -0.02 -0.04 1.21 1.17 1kunA9 ILE 18 HG23 0.02 0.02 -0.05 -0.04 0.93 0.87 1kunA9 ILE 18 HD13 -0.02 0.06 -0.22 -0.04 0.88 0.66 1kunA9 LEU 19 H 0.03 0.09 0.10 -0.55 8.37 8.05 1kunA9 LEU 19 HA -0.55 0.17 0.41 -0.75 4.35 3.63 1kunA9 LEU 19 HB2 -0.29 -0.06 0.14 -0.04 1.64 1.39 1kunA9 LEU 19 HB3 -0.47 0.03 -0.03 -0.04 1.64 1.12 1kunA9 LEU 19 HG -1.28 -0.02 0.01 -0.04 1.64 0.31 1kunA9 LEU 19 HD13 -0.46 -0.01 -0.02 -0.04 0.93 0.40 1kunA9 LEU 19 HD23 -1.25 -0.00 -0.19 -0.04 0.89 -0.60 1kunA9 LYS 20 H -0.62 0.69 0.38 -0.55 8.42 8.32 1kunA9 LYS 20 HA -0.12 0.17 0.84 -0.75 4.32 4.46 1kunA9 LYS 20 HB2 -1.03 0.00 -0.07 -0.04 1.87 0.73 1kunA9 LYS 20 HB3 -0.08 0.02 0.11 -0.04 1.79 1.80 1kunA9 LYS 20 HG2 -0.37 0.15 -0.25 -0.04 1.46 0.95 1kunA9 LYS 20 HG3 -0.70 -0.09 -0.08 -0.04 1.46 0.55 1kunA9 LYS 20 HD2 -0.20 -0.04 -0.03 -0.04 1.69 1.39 1kunA9 LYS 20 HD3 -0.18 0.21 -0.26 -0.04 1.68 1.41 1kunA9 LYS 20 HE2 -0.80 -0.07 -0.04 -0.04 2.99 2.04 1kunA9 LYS 20 HE3 -0.22 -0.06 -0.05 -0.04 2.99 2.62 1kunA9 TRP 21 H 0.44 0.68 0.23 -0.55 7.97 8.78 1kunA9 TRP 21 HA 0.32 0.36 0.95 -0.75 4.62 5.50 1kunA9 TRP 21 HB2 0.23 -0.10 -0.34 -0.04 3.23 2.99 1kunA9 TRP 21 HB3 0.17 -0.01 -0.27 -0.04 3.23 3.08 1kunA9 TRP 21 HD1 0.06 0.14 -0.82 -0.04 7.22 6.56 1kunA9 TRP 21 HE1 0.00 0.14 -0.06 -0.04 10.20 10.25 1kunA9 TRP 21 HE3 0.08 0.09 -0.41 -0.04 7.59 7.31 1kunA9 TRP 21 HZ2 -0.01 0.04 -0.02 -0.04 7.44 7.41 1kunA9 TRP 21 HZ3 0.02 0.12 -0.04 -0.04 7.13 7.18 1kunA9 TRP 21 HH2 -0.00 0.04 -0.01 -0.04 7.19 7.17 1kunA9 TYR 22 H 0.55 0.71 0.29 -0.55 8.29 9.30 1kunA9 TYR 22 HA 0.36 0.04 0.56 -0.75 4.56 4.77 1kunA9 TYR 22 HB2 -0.40 0.46 0.05 -0.04 3.06 3.14 1kunA9 TYR 22 HB3 -0.86 -0.09 -0.31 -0.04 2.98 1.67 1kunA9 TYR 22 HD2 -0.12 0.07 -0.17 -0.04 7.15 6.89 1kunA9 TYR 22 HE2 -0.07 0.05 -0.05 -0.04 6.85 6.74 1kunA9 TYR 23 H 0.18 0.14 0.03 -0.55 8.29 8.08 1kunA9 TYR 23 HA -0.20 0.13 0.61 -0.75 4.56 4.35 1kunA9 TYR 23 HB2 -0.04 -0.07 -0.00 -0.04 3.06 2.91 1kunA9 TYR 23 HB3 -0.08 0.02 0.13 -0.04 2.98 3.00 1kunA9 TYR 23 HD2 -0.10 0.02 -0.17 -0.04 7.15 6.85 1kunA9 TYR 23 HE2 -0.06 0.10 -0.29 -0.04 6.85 6.56 1kunA9 ASP 24 H -0.80 0.59 0.34 -0.55 8.40 7.99 1kunA9 ASP 24 HA -0.58 0.29 0.83 -0.75 4.63 4.42 1kunA9 ASP 24 HB2 -0.43 0.06 -0.06 -0.04 2.71 2.24 1kunA9 ASP 24 HB3 -0.24 -0.09 0.14 -0.04 2.70 2.46 1kunA9 PRO 25 HA -0.07 0.10 0.43 -0.51 4.44 4.39 1kunA9 PRO 25 HB2 0.01 -0.01 -0.05 -0.04 2.28 2.19 1kunA9 PRO 25 HB3 0.05 0.10 0.11 -0.04 2.02 2.24 1kunA9 PRO 25 HG2 0.01 -0.10 0.04 -0.04 2.03 1.93 1kunA9 PRO 25 HG3 0.05 0.12 0.03 -0.04 2.03 2.20 1kunA9 PRO 25 HD2 -0.19 0.36 0.25 -0.04 3.68 4.06 1kunA9 PRO 25 HD3 0.07 0.39 0.08 -0.04 3.65 4.15 1kunA9 ASN 26 H -0.08 -0.01 -0.62 -0.55 8.53 7.28 1kunA9 ASN 26 HA -0.02 0.10 0.39 -0.75 4.76 4.48 1kunA9 ASN 26 HB2 0.00 -0.01 0.04 -0.04 2.88 2.87 1kunA9 ASN 26 HB3 -0.01 -0.05 0.03 -0.04 2.79 2.72 1kunA9 ASN 26 HD21 -0.01 0.08 0.12 -0.04 7.03 7.18 1kunA9 ASN 26 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.66 1kunA9 THR 27 H -0.13 0.27 -0.00 -0.55 8.28 7.87 1kunA9 THR 27 HA -0.04 0.18 0.74 -0.75 4.39 4.51 1kunA9 THR 27 HB -0.03 -0.00 -0.01 -0.04 4.32 4.23 1kunA9 THR 27 HG23 -0.13 -0.09 -0.07 -0.04 1.22 0.88 1kunA9 LYS 28 H -0.26 0.55 0.06 -0.55 8.42 8.21 1kunA9 LYS 28 HA -0.29 0.02 0.13 -0.75 4.32 3.43 1kunA9 LYS 28 HB2 -0.02 0.05 -0.61 -0.04 1.87 1.25 1kunA9 LYS 28 HB3 0.02 0.01 0.22 -0.04 1.79 1.99 1kunA9 LYS 28 HG2 0.14 -0.02 0.08 -0.04 1.46 1.62 1kunA9 LYS 28 HG3 0.12 -0.00 0.02 -0.04 1.46 1.56 1kunA9 LYS 28 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.63 1kunA9 LYS 28 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.65 1kunA9 LYS 28 HE2 0.00 0.04 -0.16 -0.04 2.99 2.83 1kunA9 LYS 28 HE3 0.01 -0.07 -0.03 -0.04 2.99 2.86 1kunA9 SER 29 H -0.34 0.01 -0.18 -0.55 8.46 7.40 1kunA9 SER 29 HA 0.09 0.19 0.57 -0.75 4.49 4.59 1kunA9 SER 29 HB2 -0.01 -0.03 0.09 -0.04 3.95 3.95 1kunA9 SER 29 HB3 -0.03 0.14 -0.27 -0.04 3.93 3.74 1kunA9 CYS 30 H 0.00 0.19 0.12 -0.55 8.50 8.26 1kunA9 CYS 30 HA -0.09 0.24 1.10 -0.75 4.58 5.07 1kunA9 CYS 30 HB2 0.08 -0.04 0.04 -0.04 2.97 3.00 1kunA9 CYS 30 HB3 0.26 0.02 -0.18 -0.04 2.97 3.03 1kunA9 ALA 31 H 0.15 0.70 0.35 -0.55 8.40 9.05 1kunA9 ALA 31 HA 0.27 0.16 0.87 -0.75 4.34 4.89 1kunA9 ALA 31 HB3 0.16 0.01 0.02 -0.04 1.41 1.56 1kunA9 ARG 32 H -0.10 0.12 0.19 -0.55 8.46 8.11 1kunA9 ARG 32 HA -0.48 0.36 0.90 -0.75 4.34 4.37 1kunA9 ARG 32 HB2 -0.39 -0.04 0.16 -0.04 1.90 1.60 1kunA9 ARG 32 HB3 -0.66 0.05 0.05 -0.04 1.80 1.21 1kunA9 ARG 32 HG2 -2.52 0.05 -0.11 -0.04 1.67 -0.95 1kunA9 ARG 32 HG3 -1.00 -0.11 -0.05 -0.04 1.67 0.47 1kunA9 ARG 32 HD2 -0.23 -0.01 0.01 -0.04 3.22 2.94 1kunA9 ARG 32 HD3 -0.36 0.01 0.01 -0.04 3.22 2.84 1kunA9 PHE 33 H -0.21 0.66 0.35 -0.55 8.34 8.59 1kunA9 PHE 33 HA -0.36 0.08 0.54 -0.75 4.62 4.14 1kunA9 PHE 33 HB2 -0.18 -0.08 0.07 -0.04 3.15 2.92 1kunA9 PHE 33 HB3 -0.30 0.03 -0.30 -0.04 3.06 2.44 1kunA9 PHE 33 HD2 -0.04 -0.05 -0.30 -0.04 7.28 6.85 1kunA9 PHE 33 HE2 0.15 0.07 -0.48 -0.04 7.38 7.07 1kunA9 PHE 33 HZ 0.16 -0.03 -0.06 -0.04 7.32 7.36 1kunA9 TRP 34 H 0.10 0.08 0.07 -0.55 7.97 7.67 1kunA9 TRP 34 HA -0.16 0.13 0.47 -0.75 4.62 4.31 1kunA9 TRP 34 HB2 0.06 -0.01 0.04 -0.04 3.23 3.28 1kunA9 TRP 34 HB3 0.19 0.03 0.06 -0.04 3.23 3.47 1kunA9 TRP 34 HD1 -0.01 -0.00 0.00 -0.04 7.22 7.17 1kunA9 TRP 34 HE1 -0.04 0.01 -0.04 -0.04 10.20 10.10 1kunA9 TRP 34 HE3 0.04 -0.07 -0.47 -0.04 7.59 7.05 1kunA9 TRP 34 HZ2 -0.04 -0.00 -0.02 -0.04 7.44 7.33 1kunA9 TRP 34 HZ3 0.00 0.03 0.09 -0.04 7.13 7.22 1kunA9 TRP 34 HH2 -0.03 -0.01 0.01 -0.04 7.19 7.13 1kunA9 TYR 35 H 0.42 0.05 0.13 -0.55 8.29 8.34 1kunA9 TYR 35 HA -0.04 0.21 0.75 -0.75 4.56 4.73 1kunA9 TYR 35 HB2 -0.24 0.11 -0.28 -0.04 3.06 2.60 1kunA9 TYR 35 HB3 -0.09 0.23 0.19 -0.04 2.98 3.27 1kunA9 TYR 35 HD2 -0.10 0.11 0.11 -0.04 7.15 7.22 1kunA9 TYR 35 HE2 0.05 0.04 0.02 -0.04 6.85 6.91 1kunA9 GLY 36 H -1.30 0.02 0.26 -0.55 8.43 6.87 1kunA9 GLY 36 HA2 -0.34 -0.15 0.28 -0.51 4.01 3.29 1kunA9 GLY 36 HA3 -0.54 0.15 0.48 -0.51 4.01 3.59 1kunA9 GLY 37 H -1.38 0.01 0.18 -0.55 8.43 6.69 1kunA9 GLY 37 HA2 -0.25 0.05 0.72 -0.51 4.01 4.02 1kunA9 GLY 37 HA3 -0.49 0.14 0.33 -0.51 4.01 3.48 1kunA9 CYS 38 H -0.13 0.22 -0.24 -0.55 8.50 7.79 1kunA9 CYS 38 HA 0.03 0.14 0.57 -0.75 4.58 4.56 1kunA9 CYS 38 HB2 -0.04 0.06 0.13 -0.04 2.97 3.08 1kunA9 CYS 38 HB3 -0.01 0.07 0.12 -0.04 2.97 3.11 1kunA9 GLY 39 H 0.01 0.54 -0.45 -0.55 8.43 7.98 1kunA9 GLY 39 HA2 0.02 0.04 0.27 -0.51 4.01 3.83 1kunA9 GLY 39 HA3 -0.00 0.14 0.69 -0.51 4.01 4.34 1kunA9 GLY 40 H 0.03 0.12 0.06 -0.55 8.43 8.09 1kunA9 GLY 40 HA2 0.01 0.17 0.68 -0.51 4.01 4.35 1kunA9 GLY 40 HA3 0.01 0.01 0.35 -0.51 4.01 3.87 1kunA9 ASN 41 H 0.06 0.12 0.13 -0.55 8.53 8.30 1kunA9 ASN 41 HA 0.03 0.23 0.86 -0.75 4.76 5.12 1kunA9 ASN 41 HB2 0.03 -0.02 0.13 -0.04 2.88 2.99 1kunA9 ASN 41 HB3 0.04 0.03 0.02 -0.04 2.79 2.84 1kunA9 ASN 41 HD21 0.05 -0.04 0.06 -0.04 7.03 7.06 1kunA9 ASN 41 HD22 0.05 0.16 0.03 -0.04 7.74 7.93 1kunA9 GLU 42 H 0.02 0.13 0.13 -0.55 8.60 8.34 1kunA9 GLU 42 HA -0.09 0.28 0.75 -0.75 4.29 4.47 1kunA9 GLU 42 HB2 0.01 -0.04 0.16 -0.04 2.09 2.18 1kunA9 GLU 42 HB3 -0.04 0.03 0.23 -0.04 1.99 2.17 1kunA9 GLU 42 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.22 1kunA9 GLU 42 HG3 -0.00 0.02 0.02 -0.04 2.34 2.34 1kunA9 ASN 43 H 0.02 0.15 -0.47 -0.55 8.53 7.68 1kunA9 ASN 43 HA 0.19 0.12 0.74 -0.75 4.76 5.07 1kunA9 ASN 43 HB2 0.11 -0.01 0.05 -0.04 2.88 3.00 1kunA9 ASN 43 HB3 0.11 0.01 0.14 -0.04 2.79 3.01 1kunA9 ASN 43 HD21 0.20 0.13 0.10 -0.04 7.03 7.42 1kunA9 ASN 43 HD22 -0.03 0.48 0.19 -0.04 7.74 8.34 1kunA9 LYS 44 H -0.65 0.45 -0.98 -0.55 8.42 6.68 1kunA9 LYS 44 HA 0.21 0.22 0.63 -0.75 4.32 4.63 1kunA9 LYS 44 HB2 0.34 0.10 -0.11 -0.04 1.87 2.16 1kunA9 LYS 44 HB3 0.03 0.05 -0.05 -0.04 1.79 1.78 1kunA9 LYS 44 HG2 0.11 0.04 -0.15 -0.04 1.46 1.42 1kunA9 LYS 44 HG3 0.35 0.01 -0.02 -0.04 1.46 1.76 1kunA9 LYS 44 HD2 -0.14 -0.05 -0.20 -0.04 1.69 1.26 1kunA9 LYS 44 HD3 -0.36 -0.04 -0.09 -0.04 1.68 1.15 1kunA9 LYS 44 HE2 0.07 -0.06 -0.00 -0.04 2.99 2.96 1kunA9 LYS 44 HE3 0.27 0.03 0.03 -0.04 2.99 3.28 1kunA9 PHE 45 H 0.41 0.84 0.32 -0.55 8.34 9.35 1kunA9 PHE 45 HA 0.10 0.17 0.78 -0.75 4.62 4.91 1kunA9 PHE 45 HB2 0.20 0.04 -0.05 -0.04 3.15 3.30 1kunA9 PHE 45 HB3 0.08 -0.13 0.05 -0.04 3.06 3.01 1kunA9 PHE 45 HD2 0.12 0.05 -0.16 -0.04 7.28 7.25 1kunA9 PHE 45 HE2 0.06 -0.04 -0.04 -0.04 7.38 7.32 1kunA9 PHE 45 HZ 0.03 0.03 0.04 -0.04 7.32 7.38 1kunA9 GLY 46 H 0.23 0.14 0.17 -0.55 8.43 8.42 1kunA9 GLY 46 HA2 0.16 0.19 0.58 -0.51 4.01 4.43 1kunA9 GLY 46 HA3 0.12 0.04 0.33 -0.51 4.01 3.99 1kunA9 SER 47 H 0.12 0.01 0.01 -0.55 8.46 8.06 1kunA9 SER 47 HA -0.52 0.25 0.71 -0.75 4.49 4.18 1kunA9 SER 47 HB2 -0.12 -0.04 0.00 -0.04 3.95 3.75 1kunA9 SER 47 HB3 -0.32 -0.06 0.02 -0.04 3.93 3.52 1kunA9 GLN 48 H -1.97 0.24 0.06 -0.55 8.47 6.26 1kunA9 GLN 48 HA -0.58 0.09 0.25 -0.75 4.36 3.36 1kunA9 GLN 48 HB2 -2.65 0.07 0.09 -0.04 2.15 -0.38 1kunA9 GLN 48 HB3 -0.79 -0.05 0.13 -0.04 2.02 1.26 1kunA9 GLN 48 HG2 -0.24 -0.03 -0.15 -0.04 2.40 1.94 1kunA9 GLN 48 HG3 -0.09 0.09 0.00 -0.04 2.39 2.36 1kunA9 GLN 48 HE21 0.23 0.53 0.19 -0.04 6.97 7.88 1kunA9 GLN 48 HE22 0.14 -0.03 0.05 -0.04 7.69 7.81 1kunA9 LYS 49 H -0.45 0.11 -0.10 -0.55 8.42 7.43 1kunA9 LYS 49 HA -0.18 0.10 0.38 -0.75 4.32 3.86 1kunA9 LYS 49 HB2 -0.18 0.03 0.09 -0.04 1.87 1.76 1kunA9 LYS 49 HB3 -0.17 -0.04 0.02 -0.04 1.79 1.56 1kunA9 LYS 49 HG2 -0.11 0.03 -0.17 -0.04 1.46 1.17 1kunA9 LYS 49 HG3 -0.11 0.02 0.04 -0.04 1.46 1.38 1kunA9 LYS 49 HD2 -0.07 0.06 -0.02 -0.04 1.69 1.62 1kunA9 LYS 49 HD3 -0.09 0.00 0.00 -0.04 1.68 1.55 1kunA9 LYS 49 HE2 -0.09 -0.06 -0.02 -0.04 2.99 2.78 1kunA9 LYS 49 HE3 -0.07 0.02 -0.05 -0.04 2.99 2.84 1kunA9 GLU 50 H -0.21 0.01 -0.40 -0.55 8.60 7.46 1kunA9 GLU 50 HA -0.11 0.09 0.31 -0.75 4.29 3.83 1kunA9 GLU 50 HB2 -0.05 0.00 0.09 -0.04 2.09 2.09 1kunA9 GLU 50 HB3 -0.05 0.12 0.16 -0.04 1.99 2.19 1kunA9 GLU 50 HG2 0.17 0.10 -0.19 -0.04 2.34 2.38 1kunA9 GLU 50 HG3 0.07 0.08 0.02 -0.04 2.34 2.46 1kunA9 CYS 51 H -0.22 0.38 -0.22 -0.55 8.50 7.88 1kunA9 CYS 51 HA -2.05 0.03 0.29 -0.75 4.58 2.09 1kunA9 CYS 51 HB2 0.05 -0.03 -0.13 -0.04 2.97 2.82 1kunA9 CYS 51 HB3 -0.10 0.19 0.03 -0.04 2.97 3.06 1kunA9 GLU 52 H -0.21 0.57 -0.12 -0.55 8.60 8.29 1kunA9 GLU 52 HA -0.05 -0.04 0.40 -0.75 4.29 3.84 1kunA9 GLU 52 HB2 -0.09 -0.06 0.08 -0.04 2.09 1.97 1kunA9 GLU 52 HB3 -0.13 0.10 0.25 -0.04 1.99 2.16 1kunA9 GLU 52 HG2 -0.04 0.00 0.05 -0.04 2.34 2.32 1kunA9 GLU 52 HG3 -0.07 -0.05 0.01 -0.04 2.34 2.19 1kunA9 LYS 53 H -0.17 0.66 -0.10 -0.55 8.42 8.25 1kunA9 LYS 53 HA -0.10 0.10 0.31 -0.75 4.32 3.88 1kunA9 LYS 53 HB2 -0.11 0.01 0.11 -0.04 1.87 1.84 1kunA9 LYS 53 HB3 -0.11 0.04 0.02 -0.04 1.79 1.70 1kunA9 LYS 53 HG2 -0.06 -0.07 0.02 -0.04 1.46 1.31 1kunA9 LYS 53 HG3 -0.06 0.00 0.10 -0.04 1.46 1.46 1kunA9 LYS 53 HD2 -0.07 -0.04 0.01 -0.04 1.69 1.55 1kunA9 LYS 53 HD3 -0.05 -0.04 0.02 -0.04 1.68 1.56 1kunA9 LYS 53 HE2 -0.05 -0.06 0.03 -0.04 2.99 2.87 1kunA9 LYS 53 HE3 -0.06 0.01 0.07 -0.04 2.99 2.97 1kunA9 VAL 54 H -0.27 0.35 -0.77 -0.55 8.24 7.00 1kunA9 VAL 54 HA -0.09 0.09 0.74 -0.75 4.13 4.12 1kunA9 VAL 54 HB -0.54 0.11 0.19 -0.04 2.12 1.84 1kunA9 VAL 54 HG13 0.15 -0.03 -0.06 -0.04 0.97 1.00 1kunA9 VAL 54 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.81 1kunA9 CYS 55 H -0.27 0.49 0.17 -0.55 8.50 8.35 1kunA9 CYS 55 HA -0.28 0.12 0.76 -0.75 4.58 4.42 1kunA9 CYS 55 HB2 -0.47 -0.01 0.02 -0.04 2.97 2.47 1kunA9 CYS 55 HB3 -1.52 0.04 -0.02 -0.04 2.97 1.43 1kunA9 ALA 56 H -0.17 0.51 0.17 -0.55 8.40 8.36 1kunA9 ALA 56 HA -0.08 0.18 0.73 -0.75 4.34 4.42 1kunA9 ALA 56 HB3 0.00 -0.03 0.15 -0.04 1.41 1.50 1kunA9 PRO 57 HA -0.07 0.12 -0.34 -0.51 4.44 3.63 1kunA9 PRO 57 HB2 -0.05 -0.03 0.12 -0.04 2.28 2.28 1kunA9 PRO 57 HB3 -0.09 0.11 -0.09 -0.04 2.02 1.91 1kunA9 PRO 57 HG2 -0.04 -0.04 0.02 -0.04 2.03 1.92 1kunA9 PRO 57 HG3 -0.06 0.09 0.07 -0.04 2.03 2.09 1kunA9 PRO 57 HD2 -0.04 0.02 -0.02 -0.04 3.68 3.60 1kunA9 PRO 57 HD3 -0.10 0.46 0.31 -0.04 3.65 4.28 1kunA9 VAL 58 H -0.05 0.73 0.45 -0.55 8.24 8.83 1kunA9 VAL 58 HA -0.03 0.16 0.54 -0.75 4.13 4.05 1kunA9 VAL 58 HB -0.03 0.02 -0.02 -0.04 2.12 2.05 1kunA9 VAL 58 HG13 -0.02 -0.01 0.02 -0.04 0.97 0.91 1kunA9 VAL 58 HG23 -0.02 0.00 -0.28 -0.04 0.95 0.61