============================================================================= 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 -4.274 9.847 1.035 -99.200 -91.000 TRP 21 1.040 7.207 3.422 -6.532 -99.200 -91.000 TRP6 21 1.020 7.773 3.015 -8.769 -99.200 -91.000 TYR 22 0.840 -1.096 0.527 -9.278 -99.200 -91.000 TYR 23 0.840 0.865 -7.056 -8.382 -99.200 -91.000 PHE 33 1.000 -1.851 4.620 -6.101 -99.200 -91.000 TRP 34 1.040 0.041 12.409 -7.882 -99.200 -91.000 TRP6 34 1.020 1.203 13.385 -6.094 -99.200 -91.000 TYR 35 0.840 -3.260 5.754 -0.304 -99.200 -91.000 PHE 45 1.000 3.040 -2.107 -1.412 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kunA19 GLU 1 HA 0.01 -0.08 0.19 -0.75 4.29 3.65 1kunA19 GLU 1 HB2 0.00 0.03 -0.01 -0.04 2.09 2.06 1kunA19 GLU 1 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.90 1kunA19 GLU 1 HG2 0.00 0.01 0.01 -0.04 2.34 2.33 1kunA19 GLU 1 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1kunA19 THR 2 H 0.01 0.09 0.06 -0.55 8.28 7.89 1kunA19 THR 2 HA 0.01 -0.08 0.31 -0.75 4.39 3.89 1kunA19 THR 2 HB 0.01 0.09 -0.05 -0.04 4.32 4.32 1kunA19 THR 2 HG23 0.01 -0.00 0.10 -0.04 1.22 1.29 1kunA19 ASP 3 H 0.01 0.05 -0.49 -0.55 8.40 7.42 1kunA19 ASP 3 HA -0.02 0.19 0.78 -0.75 4.63 4.83 1kunA19 ASP 3 HB2 0.00 -0.07 0.12 -0.04 2.71 2.72 1kunA19 ASP 3 HB3 -0.00 0.26 -0.00 -0.04 2.70 2.91 1kunA19 ILE 4 H -0.00 0.31 -0.36 -0.55 8.25 7.64 1kunA19 ILE 4 HA 0.04 0.02 0.31 -0.75 4.18 3.80 1kunA19 ILE 4 HB 0.05 -0.05 0.04 -0.04 1.89 1.90 1kunA19 ILE 4 HG12 0.06 0.07 -0.29 -0.04 1.49 1.30 1kunA19 ILE 4 HG13 0.12 -0.03 0.06 -0.04 1.21 1.32 1kunA19 ILE 4 HG23 -0.05 0.06 -0.09 -0.04 0.93 0.81 1kunA19 ILE 4 HD13 0.27 -0.02 -0.08 -0.04 0.88 1.01 1kunA19 CYS 5 H -0.08 0.10 -0.54 -0.55 8.50 7.43 1kunA19 CYS 5 HA -0.23 -0.01 0.25 -0.75 4.58 3.84 1kunA19 CYS 5 HB2 -0.04 0.04 -0.03 -0.04 2.97 2.89 1kunA19 CYS 5 HB3 -0.01 0.04 0.02 -0.04 2.97 2.98 1kunA19 LYS 6 H 0.04 0.40 -0.59 -0.55 8.42 7.72 1kunA19 LYS 6 HA 0.08 0.13 0.76 -0.75 4.32 4.54 1kunA19 LYS 6 HB2 0.04 -0.02 0.02 -0.04 1.87 1.87 1kunA19 LYS 6 HB3 0.03 0.11 0.06 -0.04 1.79 1.95 1kunA19 LYS 6 HG2 0.03 -0.00 -0.06 -0.04 1.46 1.40 1kunA19 LYS 6 HG3 0.03 -0.03 0.14 -0.04 1.46 1.56 1kunA19 LYS 6 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 1kunA19 LYS 6 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1kunA19 LYS 6 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1kunA19 LYS 6 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 1kunA19 LEU 7 H 0.12 0.59 -0.02 -0.55 8.37 8.51 1kunA19 LEU 7 HA 0.05 0.17 0.94 -0.75 4.35 4.76 1kunA19 LEU 7 HB2 0.09 0.04 0.16 -0.04 1.64 1.88 1kunA19 LEU 7 HB3 0.05 0.01 0.14 -0.04 1.64 1.79 1kunA19 LEU 7 HG 0.05 -0.00 -0.12 -0.04 1.64 1.53 1kunA19 LEU 7 HD13 0.04 -0.06 -0.00 -0.04 0.93 0.87 1kunA19 LEU 7 HD23 0.03 0.05 -0.14 -0.04 0.89 0.79 1kunA19 PRO 8 HA -0.01 0.15 0.76 -0.51 4.44 4.84 1kunA19 PRO 8 HB2 -0.05 -0.06 0.17 -0.04 2.28 2.30 1kunA19 PRO 8 HB3 -0.00 0.04 0.04 -0.04 2.02 2.06 1kunA19 PRO 8 HG2 -0.01 0.15 -0.01 -0.04 2.03 2.12 1kunA19 PRO 8 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1kunA19 PRO 8 HD2 0.02 0.04 0.17 -0.04 3.68 3.86 1kunA19 PRO 8 HD3 0.03 0.17 0.23 -0.04 3.65 4.03 1kunA19 LYS 9 H -0.20 0.05 0.12 -0.55 8.42 7.83 1kunA19 LYS 9 HA -0.81 0.03 0.36 -0.75 4.32 3.14 1kunA19 LYS 9 HB2 -0.14 -0.01 0.03 -0.04 1.87 1.72 1kunA19 LYS 9 HB3 -0.15 0.08 -0.03 -0.04 1.79 1.64 1kunA19 LYS 9 HG2 -0.21 0.02 -0.01 -0.04 1.46 1.22 1kunA19 LYS 9 HG3 -0.94 -0.01 -0.02 -0.04 1.46 0.45 1kunA19 LYS 9 HD2 -0.18 -0.03 0.10 -0.04 1.69 1.54 1kunA19 LYS 9 HD3 -0.14 0.02 0.01 -0.04 1.68 1.53 1kunA19 LYS 9 HE2 -0.84 0.00 -0.07 -0.04 2.99 2.04 1kunA19 LYS 9 HE3 -0.43 -0.02 -0.05 -0.04 2.99 2.45 1kunA19 ASP 10 H 0.01 0.14 0.16 -0.55 8.40 8.16 1kunA19 ASP 10 HA 0.13 0.16 0.88 -0.75 4.63 5.04 1kunA19 ASP 10 HB2 0.07 0.07 -0.09 -0.04 2.71 2.72 1kunA19 ASP 10 HB3 0.19 0.11 -0.04 -0.04 2.70 2.92 1kunA19 GLU 11 H 0.22 0.04 0.04 -0.55 8.60 8.35 1kunA19 GLU 11 HA 0.07 0.12 0.43 -0.75 4.29 4.15 1kunA19 GLU 11 HB2 -0.12 0.31 0.06 -0.04 2.09 2.29 1kunA19 GLU 11 HB3 0.10 0.20 -0.37 -0.04 1.99 1.88 1kunA19 GLU 11 HG2 0.05 -0.04 -0.11 -0.04 2.34 2.20 1kunA19 GLU 11 HG3 -0.01 -0.03 -0.12 -0.04 2.34 2.14 1kunA19 GLY 12 H 0.04 0.26 0.02 -0.55 8.43 8.21 1kunA19 GLY 12 HA2 0.04 0.09 0.33 -0.51 4.01 3.97 1kunA19 GLY 12 HA3 0.05 0.08 0.66 -0.51 4.01 4.29 1kunA19 THR 13 H -0.04 0.00 -0.20 -0.55 8.28 7.49 1kunA19 THR 13 HA -0.03 0.14 0.61 -0.75 4.39 4.36 1kunA19 THR 13 HB -0.01 -0.08 -0.01 -0.04 4.32 4.17 1kunA19 THR 13 HG23 -0.02 0.00 -0.07 -0.04 1.22 1.09 1kunA19 CYS 14 H -0.05 -0.04 -0.11 -0.55 8.50 7.75 1kunA19 CYS 14 HA -0.08 0.12 0.48 -0.75 4.58 4.34 1kunA19 CYS 14 HB2 -0.04 0.25 0.13 -0.04 2.97 3.26 1kunA19 CYS 14 HB3 -0.04 -0.03 0.14 -0.04 2.97 2.99 1kunA19 ARG 15 H -0.15 0.04 0.06 -0.55 8.46 7.85 1kunA19 ARG 15 HA -0.60 -0.02 -0.26 -0.75 4.34 2.70 1kunA19 ARG 15 HB2 -0.24 0.40 -0.20 -0.04 1.90 1.82 1kunA19 ARG 15 HB3 -0.18 -0.11 -0.17 -0.04 1.80 1.31 1kunA19 ARG 15 HG2 -0.21 -0.10 0.13 -0.04 1.67 1.45 1kunA19 ARG 15 HG3 -0.26 -0.09 0.21 -0.04 1.67 1.50 1kunA19 ARG 15 HD2 -0.12 -0.05 -0.01 -0.04 3.22 2.99 1kunA19 ARG 15 HD3 -0.12 -0.10 0.05 -0.04 3.22 3.00 1kunA19 ASP 16 H -0.17 0.23 0.00 -0.55 8.40 7.91 1kunA19 ASP 16 HA -0.07 0.18 0.71 -0.75 4.63 4.69 1kunA19 ASP 16 HB2 0.05 0.03 0.20 -0.04 2.71 2.95 1kunA19 ASP 16 HB3 -0.00 0.05 0.12 -0.04 2.70 2.83 1kunA19 PHE 17 H 0.03 0.20 -0.21 -0.55 8.34 7.81 1kunA19 PHE 17 HA 0.00 0.25 0.88 -0.75 4.62 5.00 1kunA19 PHE 17 HB2 0.02 -0.17 0.15 -0.04 3.15 3.11 1kunA19 PHE 17 HB3 0.00 0.10 -0.03 -0.04 3.06 3.08 1kunA19 PHE 17 HD2 -0.39 0.12 -0.58 -0.04 7.28 6.39 1kunA19 PHE 17 HE2 -1.18 0.13 -0.29 -0.04 7.38 6.00 1kunA19 PHE 17 HZ -0.31 -0.07 -0.51 -0.04 7.32 6.39 1kunA19 ILE 18 H 0.45 0.20 0.18 -0.55 8.25 8.52 1kunA19 ILE 18 HA 0.51 0.08 0.39 -0.75 4.18 4.40 1kunA19 ILE 18 HB 0.15 0.26 0.02 -0.04 1.89 2.27 1kunA19 ILE 18 HG12 0.03 -0.16 0.18 -0.04 1.49 1.50 1kunA19 ILE 18 HG13 0.06 0.02 0.04 -0.04 1.21 1.29 1kunA19 ILE 18 HG23 0.12 -0.03 -0.31 -0.04 0.93 0.67 1kunA19 ILE 18 HD13 0.01 0.01 -0.11 -0.04 0.88 0.74 1kunA19 LEU 19 H -0.27 0.17 0.15 -0.55 8.37 7.88 1kunA19 LEU 19 HA -0.75 0.13 0.80 -0.75 4.35 3.77 1kunA19 LEU 19 HB2 -1.96 -0.01 0.01 -0.04 1.64 -0.36 1kunA19 LEU 19 HB3 -0.61 -0.00 0.17 -0.04 1.64 1.16 1kunA19 LEU 19 HG -0.48 0.03 -0.21 -0.04 1.64 0.95 1kunA19 LEU 19 HD13 -0.74 0.03 -0.14 -0.04 0.93 0.04 1kunA19 LEU 19 HD23 -0.45 -0.00 -0.04 -0.04 0.89 0.35 1kunA19 LYS 20 H -0.38 0.65 0.45 -0.55 8.42 8.59 1kunA19 LYS 20 HA 0.02 0.29 0.91 -0.75 4.32 4.78 1kunA19 LYS 20 HB2 -0.00 -0.07 -0.01 -0.04 1.87 1.75 1kunA19 LYS 20 HB3 0.09 0.07 -0.04 -0.04 1.79 1.87 1kunA19 LYS 20 HG2 -0.02 -0.12 -1.01 -0.04 1.46 0.26 1kunA19 LYS 20 HG3 0.06 -0.06 -0.18 -0.04 1.46 1.23 1kunA19 LYS 20 HD2 0.08 -0.06 -0.21 -0.04 1.69 1.45 1kunA19 LYS 20 HD3 0.01 0.04 -0.17 -0.04 1.68 1.52 1kunA19 LYS 20 HE2 0.05 -0.08 -0.16 -0.04 2.99 2.76 1kunA19 LYS 20 HE3 0.07 0.01 -0.42 -0.04 2.99 2.62 1kunA19 TRP 21 H 0.43 0.58 0.17 -0.55 7.97 8.61 1kunA19 TRP 21 HA 0.20 0.37 0.99 -0.75 4.62 5.43 1kunA19 TRP 21 HB2 0.18 -0.10 -0.31 -0.04 3.23 2.97 1kunA19 TRP 21 HB3 0.09 -0.01 -0.23 -0.04 3.23 3.04 1kunA19 TRP 21 HD1 0.06 0.20 -0.77 -0.04 7.22 6.66 1kunA19 TRP 21 HE1 0.00 0.16 -0.02 -0.04 10.20 10.30 1kunA19 TRP 21 HE3 -0.01 0.08 -0.34 -0.04 7.59 7.27 1kunA19 TRP 21 HZ2 -0.01 0.08 -0.01 -0.04 7.44 7.46 1kunA19 TRP 21 HZ3 -0.03 0.14 -0.04 -0.04 7.13 7.16 1kunA19 TRP 21 HH2 -0.01 0.07 0.00 -0.04 7.19 7.21 1kunA19 TYR 22 H 0.25 0.76 0.36 -0.55 8.29 9.11 1kunA19 TYR 22 HA 0.36 0.07 0.70 -0.75 4.56 4.94 1kunA19 TYR 22 HB2 -0.21 0.14 -0.11 -0.04 3.06 2.85 1kunA19 TYR 22 HB3 -0.30 -0.02 -0.26 -0.04 2.98 2.36 1kunA19 TYR 22 HD2 -0.12 0.12 -0.28 -0.04 7.15 6.84 1kunA19 TYR 22 HE2 -0.10 0.06 -0.24 -0.04 6.85 6.52 1kunA19 TYR 23 H 0.39 0.15 0.03 -0.55 8.29 8.31 1kunA19 TYR 23 HA -0.17 0.16 0.57 -0.75 4.56 4.37 1kunA19 TYR 23 HB2 0.05 -0.06 -0.13 -0.04 3.06 2.88 1kunA19 TYR 23 HB3 0.11 0.03 0.02 -0.04 2.98 3.11 1kunA19 TYR 23 HD2 -0.01 -0.03 -0.33 -0.04 7.15 6.74 1kunA19 TYR 23 HE2 -0.02 0.24 -0.24 -0.04 6.85 6.80 1kunA19 ASP 24 H -0.65 0.52 0.31 -0.55 8.40 8.03 1kunA19 ASP 24 HA 0.15 0.34 0.89 -0.75 4.63 5.26 1kunA19 ASP 24 HB2 -0.31 0.02 -0.01 -0.04 2.71 2.37 1kunA19 ASP 24 HB3 -0.17 -0.17 0.20 -0.04 2.70 2.52 1kunA19 PRO 25 HA 0.02 0.09 0.45 -0.51 4.44 4.49 1kunA19 PRO 25 HB2 0.04 -0.02 -0.04 -0.04 2.28 2.22 1kunA19 PRO 25 HB3 0.11 0.24 0.20 -0.04 2.02 2.53 1kunA19 PRO 25 HG2 0.06 -0.13 0.04 -0.04 2.03 1.96 1kunA19 PRO 25 HG3 0.10 0.12 -0.08 -0.04 2.03 2.13 1kunA19 PRO 25 HD2 0.15 0.27 0.32 -0.04 3.68 4.38 1kunA19 PRO 25 HD3 0.29 0.20 0.01 -0.04 3.65 4.11 1kunA19 ASN 26 H -0.04 -0.04 -0.75 -0.55 8.53 7.15 1kunA19 ASN 26 HA -0.01 0.07 0.31 -0.75 4.76 4.37 1kunA19 ASN 26 HB2 0.00 0.00 0.04 -0.04 2.88 2.88 1kunA19 ASN 26 HB3 -0.03 -0.09 0.06 -0.04 2.79 2.69 1kunA19 ASN 26 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 1kunA19 ASN 26 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.68 1kunA19 THR 27 H -0.13 0.22 -0.08 -0.55 8.28 7.74 1kunA19 THR 27 HA -0.06 0.14 0.62 -0.75 4.39 4.34 1kunA19 THR 27 HB -0.09 0.01 -0.04 -0.04 4.32 4.17 1kunA19 THR 27 HG23 -0.09 -0.00 -0.03 -0.04 1.22 1.05 1kunA19 LYS 28 H -0.32 0.41 0.15 -0.55 8.42 8.11 1kunA19 LYS 28 HA -0.40 0.02 0.16 -0.75 4.32 3.36 1kunA19 LYS 28 HB2 -0.01 0.22 0.44 -0.04 1.87 2.47 1kunA19 LYS 28 HB3 0.09 -0.07 0.22 -0.04 1.79 1.99 1kunA19 LYS 28 HG2 0.09 -0.07 0.03 -0.04 1.46 1.47 1kunA19 LYS 28 HG3 -0.03 0.14 -0.25 -0.04 1.46 1.28 1kunA19 LYS 28 HD2 0.02 -0.10 0.01 -0.04 1.69 1.58 1kunA19 LYS 28 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 1kunA19 LYS 28 HE2 -0.01 0.11 0.03 -0.04 2.99 3.08 1kunA19 LYS 28 HE3 -0.00 -0.13 -0.01 -0.04 2.99 2.80 1kunA19 SER 29 H -0.43 0.04 0.08 -0.55 8.46 7.61 1kunA19 SER 29 HA 0.04 0.16 0.55 -0.75 4.49 4.50 1kunA19 SER 29 HB2 -0.04 -0.06 0.11 -0.04 3.95 3.91 1kunA19 SER 29 HB3 -0.05 0.14 -0.23 -0.04 3.93 3.75 1kunA19 CYS 30 H -0.04 0.14 0.12 -0.55 8.50 8.18 1kunA19 CYS 30 HA -0.29 0.21 1.14 -0.75 4.58 4.88 1kunA19 CYS 30 HB2 0.07 -0.10 -0.01 -0.04 2.97 2.88 1kunA19 CYS 30 HB3 0.17 0.06 -0.15 -0.04 2.97 3.00 1kunA19 ALA 31 H -0.29 0.71 0.39 -0.55 8.40 8.66 1kunA19 ALA 31 HA 0.17 0.13 0.73 -0.75 4.34 4.62 1kunA19 ALA 31 HB3 -0.08 0.03 -0.01 -0.04 1.41 1.30 1kunA19 ARG 32 H -0.27 0.15 0.17 -0.55 8.46 7.96 1kunA19 ARG 32 HA -0.58 0.28 0.84 -0.75 4.34 4.12 1kunA19 ARG 32 HB2 -0.44 -0.01 0.19 -0.04 1.90 1.60 1kunA19 ARG 32 HB3 -0.62 0.05 -0.00 -0.04 1.80 1.18 1kunA19 ARG 32 HG2 -2.83 0.04 -0.12 -0.04 1.67 -1.28 1kunA19 ARG 32 HG3 -2.05 -0.13 -0.08 -0.04 1.67 -0.64 1kunA19 ARG 32 HD2 -0.43 -0.02 -0.01 -0.04 3.22 2.72 1kunA19 ARG 32 HD3 -0.38 0.01 0.03 -0.04 3.22 2.84 1kunA19 PHE 33 H 0.05 0.79 0.42 -0.55 8.34 9.05 1kunA19 PHE 33 HA -0.10 0.14 0.74 -0.75 4.62 4.64 1kunA19 PHE 33 HB2 -0.02 0.02 0.03 -0.04 3.15 3.15 1kunA19 PHE 33 HB3 0.08 0.00 -0.37 -0.04 3.06 2.73 1kunA19 PHE 33 HD2 0.04 0.07 -0.15 -0.04 7.28 7.20 1kunA19 PHE 33 HE2 0.05 0.17 -0.05 -0.04 7.38 7.51 1kunA19 PHE 33 HZ -0.05 0.11 0.08 -0.04 7.32 7.42 1kunA19 TRP 34 H 0.13 0.20 0.10 -0.55 7.97 7.85 1kunA19 TRP 34 HA -0.21 0.13 0.71 -0.75 4.62 4.49 1kunA19 TRP 34 HB2 -0.08 0.03 0.19 -0.04 3.23 3.33 1kunA19 TRP 34 HB3 -0.12 0.04 0.19 -0.04 3.23 3.30 1kunA19 TRP 34 HD1 -0.04 0.02 0.03 -0.04 7.22 7.19 1kunA19 TRP 34 HE1 -0.04 0.02 -0.02 -0.04 10.20 10.12 1kunA19 TRP 34 HE3 -0.06 0.04 -0.22 -0.04 7.59 7.32 1kunA19 TRP 34 HZ2 -0.03 0.02 -0.03 -0.04 7.44 7.36 1kunA19 TRP 34 HZ3 -0.01 -0.01 -0.16 -0.04 7.13 6.91 1kunA19 TRP 34 HH2 -0.01 0.03 -0.04 -0.04 7.19 7.13 1kunA19 TYR 35 H -0.65 0.38 0.16 -0.55 8.29 7.62 1kunA19 TYR 35 HA -0.66 0.12 0.30 -0.75 4.56 3.56 1kunA19 TYR 35 HB2 -0.39 0.00 0.07 -0.04 3.06 2.71 1kunA19 TYR 35 HB3 0.08 -0.01 0.03 -0.04 2.98 3.03 1kunA19 TYR 35 HD2 0.14 0.19 -0.05 -0.04 7.15 7.38 1kunA19 TYR 35 HE2 0.07 -0.09 -0.29 -0.04 6.85 6.50 1kunA19 GLY 36 H 0.05 -0.02 -0.63 -0.55 8.43 7.29 1kunA19 GLY 36 HA2 -1.08 -0.20 0.13 -0.51 4.01 2.35 1kunA19 GLY 36 HA3 -0.37 0.13 0.29 -0.51 4.01 3.56 1kunA19 GLY 37 H -4.66 -0.06 -0.16 -0.55 8.43 3.00 1kunA19 GLY 37 HA2 -0.42 0.38 0.69 -0.51 4.01 4.15 1kunA19 GLY 37 HA3 -0.49 -0.03 0.43 -0.51 4.01 3.41 1kunA19 CYS 38 H 0.04 0.56 0.30 -0.55 8.50 8.86 1kunA19 CYS 38 HA 0.20 0.13 0.58 -0.75 4.58 4.73 1kunA19 CYS 38 HB2 -0.00 -0.47 -0.01 -0.04 2.97 2.45 1kunA19 CYS 38 HB3 0.04 0.17 -0.01 -0.04 2.97 3.13 1kunA19 GLY 39 H 0.15 0.25 0.32 -0.55 8.43 8.61 1kunA19 GLY 39 HA2 0.18 -0.04 0.34 -0.51 4.01 3.98 1kunA19 GLY 39 HA3 0.09 0.20 0.75 -0.51 4.01 4.55 1kunA19 GLY 40 H 0.26 0.09 0.02 -0.55 8.43 8.26 1kunA19 GLY 40 HA2 0.09 0.25 0.87 -0.51 4.01 4.71 1kunA19 GLY 40 HA3 0.13 -0.13 0.23 -0.51 4.01 3.73 1kunA19 ASN 41 H 0.14 -0.00 0.04 -0.55 8.53 8.16 1kunA19 ASN 41 HA 0.05 0.27 0.81 -0.75 4.76 5.13 1kunA19 ASN 41 HB2 0.04 -0.07 0.15 -0.04 2.88 2.96 1kunA19 ASN 41 HB3 0.05 0.06 -0.10 -0.04 2.79 2.76 1kunA19 ASN 41 HD21 0.05 0.01 -0.03 -0.04 7.03 7.02 1kunA19 ASN 41 HD22 0.04 0.22 -0.16 -0.04 7.74 7.80 1kunA19 GLU 42 H 0.02 0.10 0.11 -0.55 8.60 8.29 1kunA19 GLU 42 HA -0.03 0.16 0.50 -0.75 4.29 4.17 1kunA19 GLU 42 HB2 0.04 -0.07 0.14 -0.04 2.09 2.16 1kunA19 GLU 42 HB3 0.03 0.07 0.04 -0.04 1.99 2.10 1kunA19 GLU 42 HG2 0.02 0.08 0.00 -0.04 2.34 2.40 1kunA19 GLU 42 HG3 0.03 -0.04 0.10 -0.04 2.34 2.38 1kunA19 ASN 43 H 0.01 0.02 0.03 -0.55 8.53 8.05 1kunA19 ASN 43 HA 0.00 -0.03 0.29 -0.75 4.76 4.28 1kunA19 ASN 43 HB2 0.12 0.01 0.12 -0.04 2.88 3.09 1kunA19 ASN 43 HB3 0.03 0.05 0.10 -0.04 2.79 2.93 1kunA19 ASN 43 HD21 -0.06 0.41 -0.03 -0.04 7.03 7.30 1kunA19 ASN 43 HD22 0.11 -0.10 -0.19 -0.04 7.74 7.52 1kunA19 LYS 44 H -0.93 0.19 0.17 -0.55 8.42 7.30 1kunA19 LYS 44 HA 0.09 0.05 0.35 -0.75 4.32 4.06 1kunA19 LYS 44 HB2 -0.25 -0.05 0.02 -0.04 1.87 1.54 1kunA19 LYS 44 HB3 -0.29 0.14 0.07 -0.04 1.79 1.67 1kunA19 LYS 44 HG2 -0.38 -0.00 0.09 -0.04 1.46 1.13 1kunA19 LYS 44 HG3 -1.21 -0.06 -0.09 -0.04 1.46 0.06 1kunA19 LYS 44 HD2 -0.40 0.15 -0.19 -0.04 1.69 1.21 1kunA19 LYS 44 HD3 -0.29 0.02 -0.11 -0.04 1.68 1.27 1kunA19 LYS 44 HE2 -0.78 -0.10 -0.25 -0.04 2.99 1.82 1kunA19 LYS 44 HE3 -0.33 0.24 -0.55 -0.04 2.99 2.31 1kunA19 PHE 45 H 0.23 0.79 0.32 -0.55 8.34 9.13 1kunA19 PHE 45 HA 0.08 0.19 0.70 -0.75 4.62 4.83 1kunA19 PHE 45 HB2 0.17 0.02 0.06 -0.04 3.15 3.36 1kunA19 PHE 45 HB3 0.06 -0.11 0.09 -0.04 3.06 3.06 1kunA19 PHE 45 HD2 0.09 0.10 -0.04 -0.04 7.28 7.39 1kunA19 PHE 45 HE2 0.05 0.01 -0.06 -0.04 7.38 7.34 1kunA19 PHE 45 HZ 0.01 0.03 -0.11 -0.04 7.32 7.21 1kunA19 GLY 46 H 0.26 0.14 0.18 -0.55 8.43 8.46 1kunA19 GLY 46 HA2 0.20 0.19 0.62 -0.51 4.01 4.51 1kunA19 GLY 46 HA3 0.13 0.04 0.35 -0.51 4.01 4.02 1kunA19 SER 47 H 0.07 0.06 0.06 -0.55 8.46 8.10 1kunA19 SER 47 HA -0.83 0.23 0.67 -0.75 4.49 3.80 1kunA19 SER 47 HB2 -0.19 -0.04 -0.02 -0.04 3.95 3.65 1kunA19 SER 47 HB3 -0.40 -0.02 0.02 -0.04 3.93 3.49 1kunA19 GLN 48 H -2.48 0.26 0.06 -0.55 8.47 5.76 1kunA19 GLN 48 HA -0.32 0.06 0.27 -0.75 4.36 3.61 1kunA19 GLN 48 HB2 -1.86 0.08 0.09 -0.04 2.15 0.42 1kunA19 GLN 48 HB3 -0.65 -0.04 0.12 -0.04 2.02 1.41 1kunA19 GLN 48 HG2 -0.16 -0.08 -0.13 -0.04 2.40 1.99 1kunA19 GLN 48 HG3 0.06 0.07 -0.09 -0.04 2.39 2.40 1kunA19 GLN 48 HE21 -0.07 -0.08 0.01 -0.04 6.97 6.78 1kunA19 GLN 48 HE22 -0.04 0.06 0.02 -0.04 7.69 7.70 1kunA19 LYS 49 H -0.48 0.13 -0.11 -0.55 8.42 7.41 1kunA19 LYS 49 HA -0.19 0.06 0.33 -0.75 4.32 3.77 1kunA19 LYS 49 HB2 -0.18 0.05 0.08 -0.04 1.87 1.78 1kunA19 LYS 49 HB3 -0.22 -0.05 0.01 -0.04 1.79 1.49 1kunA19 LYS 49 HG2 -0.12 0.03 -0.03 -0.04 1.46 1.29 1kunA19 LYS 49 HG3 -0.11 0.04 -0.03 -0.04 1.46 1.32 1kunA19 LYS 49 HD2 -0.11 -0.00 -0.11 -0.04 1.69 1.42 1kunA19 LYS 49 HD3 -0.14 -0.02 -0.48 -0.04 1.68 1.00 1kunA19 LYS 49 HE2 -0.09 0.04 -0.15 -0.04 2.99 2.75 1kunA19 LYS 49 HE3 -0.07 0.03 -0.07 -0.04 2.99 2.83 1kunA19 GLU 50 H -0.24 0.16 -0.58 -0.55 8.60 7.40 1kunA19 GLU 50 HA -0.15 0.15 0.42 -0.75 4.29 3.95 1kunA19 GLU 50 HB2 -0.08 -0.06 0.10 -0.04 2.09 2.01 1kunA19 GLU 50 HB3 -0.02 -0.08 0.13 -0.04 1.99 1.98 1kunA19 GLU 50 HG2 0.06 -0.04 0.03 -0.04 2.34 2.34 1kunA19 GLU 50 HG3 -0.03 0.08 -0.06 -0.04 2.34 2.29 1kunA19 CYS 51 H -0.24 0.34 -0.04 -0.55 8.50 8.01 1kunA19 CYS 51 HA -1.93 0.05 0.29 -0.75 4.58 2.23 1kunA19 CYS 51 HB2 0.19 -0.02 -0.07 -0.04 2.97 3.02 1kunA19 CYS 51 HB3 -0.04 0.11 0.06 -0.04 2.97 3.06 1kunA19 GLU 52 H -0.18 0.67 -0.10 -0.55 8.60 8.44 1kunA19 GLU 52 HA 0.00 -0.04 0.38 -0.75 4.29 3.88 1kunA19 GLU 52 HB2 -0.11 -0.01 -0.04 -0.04 2.09 1.88 1kunA19 GLU 52 HB3 -0.10 0.12 0.05 -0.04 1.99 2.02 1kunA19 GLU 52 HG2 -0.03 0.09 0.03 -0.04 2.34 2.39 1kunA19 GLU 52 HG3 0.03 -0.01 0.10 -0.04 2.34 2.43 1kunA19 LYS 53 H -0.18 0.44 -0.32 -0.55 8.42 7.80 1kunA19 LYS 53 HA -0.11 0.11 0.30 -0.75 4.32 3.87 1kunA19 LYS 53 HB2 -0.12 -0.03 0.18 -0.04 1.87 1.86 1kunA19 LYS 53 HB3 -0.15 0.06 0.20 -0.04 1.79 1.86 1kunA19 LYS 53 HG2 -0.07 0.04 0.10 -0.04 1.46 1.49 1kunA19 LYS 53 HG3 -0.08 -0.10 0.05 -0.04 1.46 1.30 1kunA19 LYS 53 HD2 -0.07 0.04 0.16 -0.04 1.69 1.79 1kunA19 LYS 53 HD3 -0.05 -0.05 0.05 -0.04 1.68 1.58 1kunA19 LYS 53 HE2 -0.04 -0.04 0.02 -0.04 2.99 2.89 1kunA19 LYS 53 HE3 -0.06 -0.09 0.02 -0.04 2.99 2.82 1kunA19 VAL 54 H -0.26 0.30 -0.86 -0.55 8.24 6.88 1kunA19 VAL 54 HA -0.12 0.14 0.83 -0.75 4.13 4.23 1kunA19 VAL 54 HB -0.52 0.12 0.13 -0.04 2.12 1.80 1kunA19 VAL 54 HG13 0.09 -0.04 -0.09 -0.04 0.97 0.89 1kunA19 VAL 54 HG23 -0.23 0.04 -0.16 -0.04 0.95 0.56 1kunA19 CYS 55 H -0.25 0.22 0.19 -0.55 8.50 8.11 1kunA19 CYS 55 HA -0.22 0.15 0.82 -0.75 4.58 4.57 1kunA19 CYS 55 HB2 -0.59 -0.11 -0.07 -0.04 2.97 2.16 1kunA19 CYS 55 HB3 -0.94 -0.03 0.04 -0.04 2.97 2.01 1kunA19 ALA 56 H -0.14 0.23 0.30 -0.55 8.40 8.24 1kunA19 ALA 56 HA -0.01 0.11 0.49 -0.75 4.34 4.18 1kunA19 ALA 56 HB3 0.02 -0.04 0.13 -0.04 1.41 1.48 1kunA19 PRO 57 HA -0.05 0.11 0.01 -0.51 4.44 4.00 1kunA19 PRO 57 HB2 -0.03 -0.03 0.13 -0.04 2.28 2.31 1kunA19 PRO 57 HB3 -0.04 0.10 0.04 -0.04 2.02 2.07 1kunA19 PRO 57 HG2 -0.02 -0.03 0.13 -0.04 2.03 2.07 1kunA19 PRO 57 HG3 -0.02 0.01 0.12 -0.04 2.03 2.10 1kunA19 PRO 57 HD2 -0.01 0.01 0.10 -0.04 3.68 3.74 1kunA19 PRO 57 HD3 -0.04 0.39 0.41 -0.04 3.65 4.37 1kunA19 VAL 58 H -0.04 0.48 0.23 -0.55 8.24 8.36 1kunA19 VAL 58 HA -0.03 0.19 0.60 -0.75 4.13 4.14 1kunA19 VAL 58 HB -0.03 -0.03 0.01 -0.04 2.12 2.04 1kunA19 VAL 58 HG13 -0.02 -0.00 -0.29 -0.04 0.97 0.62 1kunA19 VAL 58 HG23 -0.04 0.05 -0.06 -0.04 0.95 0.86