============================================================================= 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 -6.461 13.613 -3.034 -99.200 -91.000 TRP 21 1.040 6.491 3.467 -6.854 -99.200 -91.000 TRP6 21 1.020 6.857 3.165 -9.146 -99.200 -91.000 TYR 22 0.840 -2.333 -0.581 -8.459 -99.200 -91.000 TYR 23 0.840 1.741 -7.192 -8.695 -99.200 -91.000 PHE 33 1.000 -2.092 4.112 -4.736 -99.200 -91.000 TRP 34 1.040 -1.617 12.242 -7.992 -99.200 -91.000 TRP6 34 1.020 0.139 13.203 -6.774 -99.200 -91.000 TYR 35 0.840 -2.701 6.116 0.346 -99.200 -91.000 PHE 45 1.000 3.204 -2.711 -1.821 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kunA16 GLU 1 HA 0.01 -0.08 0.19 -0.75 4.29 3.66 1kunA16 GLU 1 HB2 0.00 0.02 -0.00 -0.04 2.09 2.08 1kunA16 GLU 1 HB3 0.00 -0.01 -0.02 -0.04 1.99 1.92 1kunA16 GLU 1 HG2 0.00 0.02 0.01 -0.04 2.34 2.33 1kunA16 GLU 1 HG3 0.00 -0.01 0.02 -0.04 2.34 2.32 1kunA16 THR 2 H 0.01 0.10 0.06 -0.55 8.28 7.91 1kunA16 THR 2 HA 0.01 -0.02 0.28 -0.75 4.39 3.91 1kunA16 THR 2 HB 0.00 -0.01 0.21 -0.04 4.32 4.48 1kunA16 THR 2 HG23 0.00 -0.01 0.00 -0.04 1.22 1.18 1kunA16 ASP 3 H 0.01 0.03 -0.49 -0.55 8.40 7.40 1kunA16 ASP 3 HA 0.01 0.19 0.37 -0.75 4.63 4.45 1kunA16 ASP 3 HB2 0.02 -0.03 0.05 -0.04 2.71 2.71 1kunA16 ASP 3 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 1kunA16 ILE 4 H 0.01 0.72 -0.02 -0.55 8.25 8.42 1kunA16 ILE 4 HA 0.03 -0.04 0.23 -0.75 4.18 3.65 1kunA16 ILE 4 HB 0.04 0.01 0.05 -0.04 1.89 1.95 1kunA16 ILE 4 HG12 0.01 0.07 0.03 -0.04 1.49 1.56 1kunA16 ILE 4 HG13 -0.00 -0.10 -0.01 -0.04 1.21 1.05 1kunA16 ILE 4 HG23 0.01 0.06 0.06 -0.04 0.93 1.03 1kunA16 ILE 4 HD13 0.06 0.02 -0.30 -0.04 0.88 0.62 1kunA16 CYS 5 H 0.02 0.06 -0.70 -0.55 8.50 7.33 1kunA16 CYS 5 HA 0.07 0.09 0.49 -0.75 4.58 4.48 1kunA16 CYS 5 HB2 0.02 -0.00 -0.06 -0.04 2.97 2.89 1kunA16 CYS 5 HB3 0.06 -0.01 0.01 -0.04 2.97 2.98 1kunA16 LYS 6 H 0.05 0.64 -0.26 -0.55 8.42 8.30 1kunA16 LYS 6 HA 0.07 0.16 0.69 -0.75 4.32 4.48 1kunA16 LYS 6 HB2 0.04 0.04 0.10 -0.04 1.87 2.01 1kunA16 LYS 6 HB3 0.04 -0.04 0.17 -0.04 1.79 1.91 1kunA16 LYS 6 HG2 0.05 0.01 -0.06 -0.04 1.46 1.42 1kunA16 LYS 6 HG3 0.06 -0.06 -0.36 -0.04 1.46 1.05 1kunA16 LYS 6 HD2 0.03 -0.00 -0.05 -0.04 1.69 1.63 1kunA16 LYS 6 HD3 0.03 0.01 -0.04 -0.04 1.68 1.64 1kunA16 LYS 6 HE2 0.02 -0.02 0.00 -0.04 2.99 2.96 1kunA16 LYS 6 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 1kunA16 LEU 7 H 0.07 0.21 -0.37 -0.55 8.37 7.74 1kunA16 LEU 7 HA 0.04 0.14 0.78 -0.75 4.35 4.56 1kunA16 LEU 7 HB2 0.04 0.05 0.10 -0.04 1.64 1.79 1kunA16 LEU 7 HB3 0.02 -0.12 0.01 -0.04 1.64 1.51 1kunA16 LEU 7 HG 0.04 0.11 -0.14 -0.04 1.64 1.61 1kunA16 LEU 7 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.82 1kunA16 LEU 7 HD23 0.02 -0.01 -0.22 -0.04 0.89 0.64 1kunA16 PRO 8 HA 0.07 0.11 0.18 -0.51 4.44 4.29 1kunA16 PRO 8 HB2 -0.04 -0.01 -0.02 -0.04 2.28 2.17 1kunA16 PRO 8 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 1kunA16 PRO 8 HG2 -0.01 -0.05 -0.03 -0.04 2.03 1.90 1kunA16 PRO 8 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 1kunA16 PRO 8 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 1kunA16 PRO 8 HD3 0.03 0.27 0.18 -0.04 3.65 4.09 1kunA16 LYS 9 H -0.18 0.12 0.03 -0.55 8.42 7.84 1kunA16 LYS 9 HA -0.83 0.20 0.67 -0.75 4.32 3.61 1kunA16 LYS 9 HB2 -0.20 -0.04 0.19 -0.04 1.87 1.78 1kunA16 LYS 9 HB3 -0.26 0.01 0.10 -0.04 1.79 1.60 1kunA16 LYS 9 HG2 -1.40 0.06 -0.10 -0.04 1.46 -0.02 1kunA16 LYS 9 HG3 -0.67 -0.04 -0.10 -0.04 1.46 0.60 1kunA16 LYS 9 HD2 -0.13 -0.02 0.01 -0.04 1.69 1.50 1kunA16 LYS 9 HD3 -0.18 0.00 -0.00 -0.04 1.68 1.46 1kunA16 LYS 9 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1kunA16 LYS 9 HE3 -0.01 -0.00 -0.08 -0.04 2.99 2.86 1kunA16 ASP 10 H -0.18 0.31 -0.19 -0.55 8.40 7.79 1kunA16 ASP 10 HA 0.07 0.09 0.65 -0.75 4.63 4.68 1kunA16 ASP 10 HB2 0.07 0.12 0.09 -0.04 2.71 2.95 1kunA16 ASP 10 HB3 0.05 -0.05 0.08 -0.04 2.70 2.74 1kunA16 GLU 11 H 0.14 0.03 0.19 -0.55 8.60 8.41 1kunA16 GLU 11 HA 0.34 0.11 0.70 -0.75 4.29 4.68 1kunA16 GLU 11 HB2 0.37 -0.05 0.15 -0.04 2.09 2.52 1kunA16 GLU 11 HB3 0.30 0.28 -0.06 -0.04 1.99 2.47 1kunA16 GLU 11 HG2 0.17 0.15 0.06 -0.04 2.34 2.68 1kunA16 GLU 11 HG3 0.15 0.02 0.21 -0.04 2.34 2.67 1kunA16 GLY 12 H 0.13 0.16 0.26 -0.55 8.43 8.44 1kunA16 GLY 12 HA2 0.06 0.11 0.35 -0.51 4.01 4.02 1kunA16 GLY 12 HA3 0.05 0.03 0.75 -0.51 4.01 4.33 1kunA16 THR 13 H 0.14 -0.00 0.10 -0.55 8.28 7.97 1kunA16 THR 13 HA 0.39 0.05 0.29 -0.75 4.39 4.37 1kunA16 THR 13 HB 0.15 0.03 0.15 -0.04 4.32 4.61 1kunA16 THR 13 HG23 0.08 -0.02 -0.10 -0.04 1.22 1.14 1kunA16 CYS 14 H -0.25 -0.01 -0.91 -0.55 8.50 6.79 1kunA16 CYS 14 HA -0.22 0.10 0.30 -0.75 4.58 4.00 1kunA16 CYS 14 HB2 -0.86 0.21 0.11 -0.04 2.97 2.38 1kunA16 CYS 14 HB3 -0.45 -0.14 0.02 -0.04 2.97 2.36 1kunA16 ARG 15 H -1.35 0.06 -0.34 -0.55 8.46 6.28 1kunA16 ARG 15 HA 0.15 0.06 0.35 -0.75 4.34 4.15 1kunA16 ARG 15 HB2 -0.10 0.17 0.48 -0.04 1.90 2.40 1kunA16 ARG 15 HB3 -0.03 -0.04 0.08 -0.04 1.80 1.77 1kunA16 ARG 15 HG2 -0.02 -0.04 0.04 -0.04 1.67 1.61 1kunA16 ARG 15 HG3 0.03 -0.03 0.05 -0.04 1.67 1.68 1kunA16 ARG 15 HD2 -0.10 -0.07 -0.81 -0.04 3.22 2.20 1kunA16 ARG 15 HD3 -0.07 0.05 0.00 -0.04 3.22 3.17 1kunA16 ASP 16 H -0.31 0.17 -0.47 -0.55 8.40 7.24 1kunA16 ASP 16 HA -0.04 0.23 0.57 -0.75 4.63 4.63 1kunA16 ASP 16 HB2 -0.09 0.04 0.06 -0.04 2.71 2.68 1kunA16 ASP 16 HB3 -0.10 0.06 -0.03 -0.04 2.70 2.59 1kunA16 PHE 17 H -0.45 -0.02 -0.60 -0.55 8.34 6.72 1kunA16 PHE 17 HA -0.08 0.08 -0.26 -0.75 4.62 3.61 1kunA16 PHE 17 HB2 -0.34 0.05 -0.09 -0.04 3.15 2.74 1kunA16 PHE 17 HB3 -0.06 -0.00 -0.20 -0.04 3.06 2.76 1kunA16 PHE 17 HD2 -0.07 0.22 -0.25 -0.04 7.28 7.14 1kunA16 PHE 17 HE2 -0.04 0.02 -0.01 -0.04 7.38 7.30 1kunA16 PHE 17 HZ -0.04 0.07 -0.06 -0.04 7.32 7.25 1kunA16 ILE 18 H -0.14 -0.07 -0.16 -0.55 8.25 7.33 1kunA16 ILE 18 HA 0.26 0.20 0.83 -0.75 4.18 4.71 1kunA16 ILE 18 HB -0.01 0.05 0.08 -0.04 1.89 1.97 1kunA16 ILE 18 HG12 -0.23 0.11 0.05 -0.04 1.49 1.37 1kunA16 ILE 18 HG13 -0.45 -0.34 0.21 -0.04 1.21 0.59 1kunA16 ILE 18 HG23 -0.06 0.01 -0.02 -0.04 0.93 0.81 1kunA16 ILE 18 HD13 -0.05 0.02 -0.35 -0.04 0.88 0.47 1kunA16 LEU 19 H 0.05 0.15 0.18 -0.55 8.37 8.20 1kunA16 LEU 19 HA -0.37 0.35 0.91 -0.75 4.35 4.48 1kunA16 LEU 19 HB2 -0.54 -0.03 0.14 -0.04 1.64 1.18 1kunA16 LEU 19 HB3 -0.38 0.00 0.09 -0.04 1.64 1.32 1kunA16 LEU 19 HG -2.36 -0.02 -0.14 -0.04 1.64 -0.92 1kunA16 LEU 19 HD13 -0.66 -0.01 -0.05 -0.04 0.93 0.17 1kunA16 LEU 19 HD23 -0.65 0.06 -0.14 -0.04 0.89 0.12 1kunA16 LYS 20 H -0.35 0.59 0.42 -0.55 8.42 8.53 1kunA16 LYS 20 HA 0.09 0.19 0.83 -0.75 4.32 4.68 1kunA16 LYS 20 HB2 0.07 -0.05 -0.23 -0.04 1.87 1.62 1kunA16 LYS 20 HB3 -0.08 -0.00 0.01 -0.04 1.79 1.68 1kunA16 LYS 20 HG2 0.21 -0.02 -0.16 -0.04 1.46 1.44 1kunA16 LYS 20 HG3 0.29 0.01 0.04 -0.04 1.46 1.76 1kunA16 LYS 20 HD2 0.22 0.08 -0.39 -0.04 1.69 1.55 1kunA16 LYS 20 HD3 0.15 -0.02 -0.15 -0.04 1.68 1.62 1kunA16 LYS 20 HE2 0.12 0.03 -0.18 -0.04 2.99 2.93 1kunA16 LYS 20 HE3 0.09 0.19 -0.84 -0.04 2.99 2.39 1kunA16 TRP 21 H 0.51 0.82 0.35 -0.55 7.97 9.10 1kunA16 TRP 21 HA 0.29 0.24 0.99 -0.75 4.62 5.38 1kunA16 TRP 21 HB2 0.25 -0.12 -0.23 -0.04 3.23 3.10 1kunA16 TRP 21 HB3 0.19 -0.01 -0.14 -0.04 3.23 3.24 1kunA16 TRP 21 HD1 0.10 0.15 -0.69 -0.04 7.22 6.74 1kunA16 TRP 21 HE1 0.03 0.14 0.00 -0.04 10.20 10.33 1kunA16 TRP 21 HE3 0.10 0.07 -0.32 -0.04 7.59 7.39 1kunA16 TRP 21 HZ2 0.01 0.04 -0.01 -0.04 7.44 7.45 1kunA16 TRP 21 HZ3 0.04 0.17 -0.14 -0.04 7.13 7.15 1kunA16 TRP 21 HH2 0.02 0.04 -0.02 -0.04 7.19 7.18 1kunA16 TYR 22 H 0.53 0.76 0.41 -0.55 8.29 9.44 1kunA16 TYR 22 HA 0.22 0.16 0.73 -0.75 4.56 4.92 1kunA16 TYR 22 HB2 -0.63 0.33 0.14 -0.04 3.06 2.86 1kunA16 TYR 22 HB3 -0.44 -0.13 -0.14 -0.04 2.98 2.22 1kunA16 TYR 22 HD2 -0.15 0.03 -0.01 -0.04 7.15 6.98 1kunA16 TYR 22 HE2 -0.07 -0.03 -0.17 -0.04 6.85 6.53 1kunA16 TYR 23 H -0.01 0.17 0.14 -0.55 8.29 8.04 1kunA16 TYR 23 HA -0.18 0.12 0.70 -0.75 4.56 4.43 1kunA16 TYR 23 HB2 -0.03 -0.10 0.04 -0.04 3.06 2.93 1kunA16 TYR 23 HB3 -0.14 0.08 0.14 -0.04 2.98 3.01 1kunA16 TYR 23 HD2 -0.10 0.07 -0.14 -0.04 7.15 6.94 1kunA16 TYR 23 HE2 -0.06 0.05 -0.33 -0.04 6.85 6.47 1kunA16 ASP 24 H -0.67 0.63 0.35 -0.55 8.40 8.16 1kunA16 ASP 24 HA -0.33 0.26 0.85 -0.75 4.63 4.66 1kunA16 ASP 24 HB2 -0.17 0.01 -0.31 -0.04 2.71 2.20 1kunA16 ASP 24 HB3 -0.09 -0.08 -0.02 -0.04 2.70 2.46 1kunA16 PRO 25 HA -0.26 0.04 0.48 -0.51 4.44 4.19 1kunA16 PRO 25 HB2 -0.02 0.02 0.04 -0.04 2.28 2.28 1kunA16 PRO 25 HB3 -0.03 0.13 0.02 -0.04 2.02 2.09 1kunA16 PRO 25 HG2 -0.04 0.01 -0.04 -0.04 2.03 1.92 1kunA16 PRO 25 HG3 -0.01 0.09 0.03 -0.04 2.03 2.10 1kunA16 PRO 25 HD2 -0.06 0.07 0.18 -0.04 3.68 3.83 1kunA16 PRO 25 HD3 -0.14 0.33 0.15 -0.04 3.65 3.95 1kunA16 ASN 26 H -0.05 0.23 -0.01 -0.55 8.53 8.15 1kunA16 ASN 26 HA -0.02 0.05 0.32 -0.75 4.76 4.36 1kunA16 ASN 26 HB2 -0.02 0.01 0.10 -0.04 2.88 2.93 1kunA16 ASN 26 HB3 -0.03 0.08 0.35 -0.04 2.79 3.15 1kunA16 ASN 26 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 1kunA16 ASN 26 HD22 -0.00 -0.01 0.00 -0.04 7.74 7.68 1kunA16 THR 27 H -0.07 0.18 -0.91 -0.55 8.28 6.92 1kunA16 THR 27 HA -0.02 0.15 0.56 -0.75 4.39 4.32 1kunA16 THR 27 HB -0.03 0.01 -0.04 -0.04 4.32 4.23 1kunA16 THR 27 HG23 -0.09 -0.02 -0.06 -0.04 1.22 1.00 1kunA16 LYS 28 H -0.18 0.23 0.16 -0.55 8.42 8.08 1kunA16 LYS 28 HA -0.22 0.02 0.26 -0.75 4.32 3.62 1kunA16 LYS 28 HB2 0.03 0.19 0.40 -0.04 1.87 2.44 1kunA16 LYS 28 HB3 0.14 0.00 0.14 -0.04 1.79 2.03 1kunA16 LYS 28 HG2 0.05 -0.04 -0.13 -0.04 1.46 1.30 1kunA16 LYS 28 HG3 -0.02 -0.26 -0.96 -0.04 1.46 0.19 1kunA16 LYS 28 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.62 1kunA16 LYS 28 HD3 0.01 -0.04 -0.11 -0.04 1.68 1.50 1kunA16 LYS 28 HE2 0.01 0.07 0.06 -0.04 2.99 3.09 1kunA16 LYS 28 HE3 0.01 -0.09 -0.00 -0.04 2.99 2.86 1kunA16 SER 29 H -0.28 0.26 0.12 -0.55 8.46 8.01 1kunA16 SER 29 HA 0.10 0.18 0.63 -0.75 4.49 4.64 1kunA16 SER 29 HB2 0.00 0.14 -0.19 -0.04 3.95 3.86 1kunA16 SER 29 HB3 -0.01 0.01 -0.07 -0.04 3.93 3.81 1kunA16 CYS 30 H 0.07 0.14 0.18 -0.55 8.50 8.34 1kunA16 CYS 30 HA 0.05 0.27 1.12 -0.75 4.58 5.26 1kunA16 CYS 30 HB2 0.34 -0.09 0.02 -0.04 2.97 3.20 1kunA16 CYS 30 HB3 0.50 0.10 0.01 -0.04 2.97 3.54 1kunA16 ALA 31 H 0.31 0.76 0.42 -0.55 8.40 9.35 1kunA16 ALA 31 HA 0.18 0.13 0.80 -0.75 4.34 4.70 1kunA16 ALA 31 HB3 0.24 0.02 -0.00 -0.04 1.41 1.64 1kunA16 ARG 32 H -0.10 0.14 0.19 -0.55 8.46 8.14 1kunA16 ARG 32 HA -0.11 0.27 1.15 -0.75 4.34 4.89 1kunA16 ARG 32 HB2 -0.62 -0.08 0.08 -0.04 1.90 1.24 1kunA16 ARG 32 HB3 -0.51 0.01 -0.03 -0.04 1.80 1.22 1kunA16 ARG 32 HG2 -0.82 0.17 -0.15 -0.04 1.67 0.82 1kunA16 ARG 32 HG3 -1.98 -0.08 -0.20 -0.04 1.67 -0.63 1kunA16 ARG 32 HD2 -0.71 0.00 -0.08 -0.04 3.22 2.40 1kunA16 ARG 32 HD3 -1.30 0.02 -0.13 -0.04 3.22 1.77 1kunA16 PHE 33 H 0.08 0.74 0.38 -0.55 8.34 8.99 1kunA16 PHE 33 HA -0.18 0.11 0.76 -0.75 4.62 4.55 1kunA16 PHE 33 HB2 -0.07 0.02 -0.04 -0.04 3.15 3.02 1kunA16 PHE 33 HB3 -0.16 0.01 -0.38 -0.04 3.06 2.49 1kunA16 PHE 33 HD2 0.03 0.11 -0.20 -0.04 7.28 7.18 1kunA16 PHE 33 HE2 -0.01 0.03 -0.19 -0.04 7.38 7.17 1kunA16 PHE 33 HZ -0.29 0.01 -0.14 -0.04 7.32 6.86 1kunA16 TRP 34 H 0.16 0.16 0.07 -0.55 7.97 7.81 1kunA16 TRP 34 HA -0.10 0.19 0.43 -0.75 4.62 4.39 1kunA16 TRP 34 HB2 -0.01 -0.02 0.14 -0.04 3.23 3.31 1kunA16 TRP 34 HB3 0.03 -0.02 -0.03 -0.04 3.23 3.17 1kunA16 TRP 34 HD1 -0.07 -0.01 -0.00 -0.04 7.22 7.10 1kunA16 TRP 34 HE1 -0.07 -0.00 -0.04 -0.04 10.20 10.05 1kunA16 TRP 34 HE3 -0.02 0.02 -0.58 -0.04 7.59 6.97 1kunA16 TRP 34 HZ2 -0.05 -0.02 -0.03 -0.04 7.44 7.30 1kunA16 TRP 34 HZ3 -0.03 -0.01 0.07 -0.04 7.13 7.11 1kunA16 TRP 34 HH2 -0.03 -0.02 -0.01 -0.04 7.19 7.09 1kunA16 TYR 35 H -0.03 0.70 0.18 -0.55 8.29 8.58 1kunA16 TYR 35 HA 0.12 0.09 0.99 -0.75 4.56 5.01 1kunA16 TYR 35 HB2 0.10 0.20 0.02 -0.04 3.06 3.34 1kunA16 TYR 35 HB3 -0.80 0.05 -0.14 -0.04 2.98 2.04 1kunA16 TYR 35 HD2 -0.25 0.03 -0.20 -0.04 7.15 6.69 1kunA16 TYR 35 HE2 -0.02 -0.09 -0.22 -0.04 6.85 6.48 1kunA16 GLY 36 H -1.46 0.34 0.12 -0.55 8.43 6.88 1kunA16 GLY 36 HA2 -0.45 0.08 0.23 -0.51 4.01 3.35 1kunA16 GLY 36 HA3 -0.48 0.02 0.71 -0.51 4.01 3.76 1kunA16 GLY 37 H -0.29 0.09 0.03 -0.55 8.43 7.71 1kunA16 GLY 37 HA2 0.08 0.19 0.53 -0.51 4.01 4.31 1kunA16 GLY 37 HA3 -0.07 0.05 0.32 -0.51 4.01 3.81 1kunA16 CYS 38 H 0.09 0.04 -0.06 -0.55 8.50 8.03 1kunA16 CYS 38 HA 0.04 0.25 0.90 -0.75 4.58 5.01 1kunA16 CYS 38 HB2 -0.01 -0.02 0.20 -0.04 2.97 3.10 1kunA16 CYS 38 HB3 -0.01 0.09 0.08 -0.04 2.97 3.08 1kunA16 GLY 39 H 0.12 0.40 0.22 -0.55 8.43 8.62 1kunA16 GLY 39 HA2 0.06 0.21 0.69 -0.51 4.01 4.45 1kunA16 GLY 39 HA3 0.07 -0.13 0.15 -0.51 4.01 3.60 1kunA16 GLY 40 H 0.06 0.28 -0.44 -0.55 8.43 7.77 1kunA16 GLY 40 HA2 -0.01 0.04 0.53 -0.51 4.01 4.06 1kunA16 GLY 40 HA3 -0.53 0.04 0.11 -0.51 4.01 3.13 1kunA16 ASN 41 H -0.04 0.06 -0.12 -0.55 8.53 7.89 1kunA16 ASN 41 HA -0.03 0.05 0.22 -0.75 4.76 4.24 1kunA16 ASN 41 HB2 -0.01 -0.02 0.07 -0.04 2.88 2.88 1kunA16 ASN 41 HB3 -0.02 -0.00 0.02 -0.04 2.79 2.75 1kunA16 ASN 41 HD21 -0.04 -0.15 -0.22 -0.04 7.03 6.58 1kunA16 ASN 41 HD22 -0.06 0.72 -0.23 -0.04 7.74 8.13 1kunA16 GLU 42 H -0.03 0.10 0.08 -0.55 8.60 8.21 1kunA16 GLU 42 HA -0.10 0.17 0.50 -0.75 4.29 4.11 1kunA16 GLU 42 HB2 -0.00 -0.01 0.13 -0.04 2.09 2.17 1kunA16 GLU 42 HB3 -0.01 0.03 0.21 -0.04 1.99 2.18 1kunA16 GLU 42 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 1kunA16 GLU 42 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 1kunA16 ASN 43 H -0.09 0.13 -0.89 -0.55 8.53 7.14 1kunA16 ASN 43 HA -0.02 0.15 0.79 -0.75 4.76 4.92 1kunA16 ASN 43 HB2 0.06 0.14 0.08 -0.04 2.88 3.12 1kunA16 ASN 43 HB3 0.05 0.11 0.16 -0.04 2.79 3.06 1kunA16 ASN 43 HD21 0.13 0.58 0.20 -0.04 7.03 7.91 1kunA16 ASN 43 HD22 -0.47 0.40 0.22 -0.04 7.74 7.85 1kunA16 LYS 44 H -0.74 0.29 -0.66 -0.55 8.42 6.75 1kunA16 LYS 44 HA 0.05 0.18 0.75 -0.75 4.32 4.55 1kunA16 LYS 44 HB2 -0.05 -0.06 -0.01 -0.04 1.87 1.71 1kunA16 LYS 44 HB3 -0.12 0.10 -0.16 -0.04 1.79 1.56 1kunA16 LYS 44 HG2 -0.21 0.09 0.05 -0.04 1.46 1.34 1kunA16 LYS 44 HG3 -0.32 -0.04 0.12 -0.04 1.46 1.17 1kunA16 LYS 44 HD2 -0.06 -0.06 0.02 -0.04 1.69 1.54 1kunA16 LYS 44 HD3 -0.02 -0.06 -0.01 -0.04 1.68 1.55 1kunA16 LYS 44 HE2 -0.00 -0.11 -0.03 -0.04 2.99 2.80 1kunA16 LYS 44 HE3 -0.29 0.04 -0.01 -0.04 2.99 2.69 1kunA16 PHE 45 H 0.18 0.93 0.27 -0.55 8.34 9.17 1kunA16 PHE 45 HA 0.13 0.17 0.84 -0.75 4.62 5.01 1kunA16 PHE 45 HB2 0.21 0.04 -0.09 -0.04 3.15 3.27 1kunA16 PHE 45 HB3 0.07 -0.14 0.05 -0.04 3.06 3.00 1kunA16 PHE 45 HD2 0.09 -0.00 -0.19 -0.04 7.28 7.13 1kunA16 PHE 45 HE2 0.01 0.03 -0.06 -0.04 7.38 7.32 1kunA16 PHE 45 HZ -0.01 0.14 -0.01 -0.04 7.32 7.39 1kunA16 GLY 46 H 0.27 0.16 0.20 -0.55 8.43 8.51 1kunA16 GLY 46 HA2 0.28 0.16 0.61 -0.51 4.01 4.55 1kunA16 GLY 46 HA3 0.18 0.03 0.36 -0.51 4.01 4.07 1kunA16 SER 47 H 0.10 0.05 0.01 -0.55 8.46 8.08 1kunA16 SER 47 HA -0.70 0.22 0.62 -0.75 4.49 3.87 1kunA16 SER 47 HB2 -0.11 -0.04 -0.01 -0.04 3.95 3.75 1kunA16 SER 47 HB3 -0.28 -0.04 0.03 -0.04 3.93 3.61 1kunA16 GLN 48 H -1.77 0.26 0.07 -0.55 8.47 6.49 1kunA16 GLN 48 HA -0.46 0.06 0.27 -0.75 4.36 3.48 1kunA16 GLN 48 HB2 -1.18 0.09 0.11 -0.04 2.15 1.13 1kunA16 GLN 48 HB3 -0.56 -0.01 0.10 -0.04 2.02 1.51 1kunA16 GLN 48 HG2 -0.18 -0.04 -0.11 -0.04 2.40 2.02 1kunA16 GLN 48 HG3 -0.15 -0.05 0.07 -0.04 2.39 2.22 1kunA16 GLN 48 HE21 -0.04 -0.08 0.05 -0.04 6.97 6.86 1kunA16 GLN 48 HE22 -0.06 0.07 -0.00 -0.04 7.69 7.65 1kunA16 LYS 49 H -0.36 0.07 -0.32 -0.55 8.42 7.26 1kunA16 LYS 49 HA -0.18 0.09 0.34 -0.75 4.32 3.81 1kunA16 LYS 49 HB2 -0.15 -0.05 -0.01 -0.04 1.87 1.62 1kunA16 LYS 49 HB3 -0.12 0.08 -0.03 -0.04 1.79 1.68 1kunA16 LYS 49 HG2 -0.18 -0.09 0.02 -0.04 1.46 1.17 1kunA16 LYS 49 HG3 -0.12 0.05 -0.00 -0.04 1.46 1.35 1kunA16 LYS 49 HD2 -0.09 0.05 -0.01 -0.04 1.69 1.60 1kunA16 LYS 49 HD3 -0.12 0.00 0.01 -0.04 1.68 1.53 1kunA16 LYS 49 HE2 -0.11 -0.05 -0.03 -0.04 2.99 2.76 1kunA16 LYS 49 HE3 -0.08 0.01 -0.01 -0.04 2.99 2.87 1kunA16 GLU 50 H -0.17 0.35 -0.25 -0.55 8.60 7.98 1kunA16 GLU 50 HA -0.16 0.09 0.40 -0.75 4.29 3.87 1kunA16 GLU 50 HB2 0.03 0.08 0.23 -0.04 2.09 2.39 1kunA16 GLU 50 HB3 0.07 0.09 0.02 -0.04 1.99 2.13 1kunA16 GLU 50 HG2 0.11 0.11 0.07 -0.04 2.34 2.60 1kunA16 GLU 50 HG3 0.03 0.02 0.07 -0.04 2.34 2.42 1kunA16 CYS 51 H -0.39 0.18 -0.15 -0.55 8.50 7.59 1kunA16 CYS 51 HA -1.93 0.05 0.29 -0.75 4.58 2.24 1kunA16 CYS 51 HB2 -0.05 0.06 -0.17 -0.04 2.97 2.77 1kunA16 CYS 51 HB3 -0.01 -0.01 -0.10 -0.04 2.97 2.82 1kunA16 GLU 52 H -0.25 0.57 -0.15 -0.55 8.60 8.22 1kunA16 GLU 52 HA -0.18 0.00 0.32 -0.75 4.29 3.68 1kunA16 GLU 52 HB2 -0.13 -0.08 -0.01 -0.04 2.09 1.83 1kunA16 GLU 52 HB3 -0.16 0.08 0.10 -0.04 1.99 1.97 1kunA16 GLU 52 HG2 -0.10 0.13 0.02 -0.04 2.34 2.35 1kunA16 GLU 52 HG3 -0.06 -0.01 0.04 -0.04 2.34 2.27 1kunA16 LYS 53 H -0.25 0.54 -0.31 -0.55 8.42 7.84 1kunA16 LYS 53 HA -0.14 0.26 0.81 -0.75 4.32 4.50 1kunA16 LYS 53 HB2 -0.16 0.09 0.18 -0.04 1.87 1.95 1kunA16 LYS 53 HB3 -0.10 -0.07 0.01 -0.04 1.79 1.58 1kunA16 LYS 53 HG2 -0.12 -0.04 -0.06 -0.04 1.46 1.20 1kunA16 LYS 53 HG3 -0.09 -0.11 -0.02 -0.04 1.46 1.20 1kunA16 LYS 53 HD2 -0.07 -0.09 -0.01 -0.04 1.69 1.48 1kunA16 LYS 53 HD3 -0.09 0.05 0.06 -0.04 1.68 1.67 1kunA16 LYS 53 HE2 -0.07 -0.12 -0.06 -0.04 2.99 2.70 1kunA16 LYS 53 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.86 1kunA16 VAL 54 H -0.35 0.68 0.10 -0.55 8.24 8.11 1kunA16 VAL 54 HA -0.09 0.04 0.54 -0.75 4.13 3.87 1kunA16 VAL 54 HB -0.56 0.02 0.09 -0.04 2.12 1.63 1kunA16 VAL 54 HG13 0.18 -0.01 -0.03 -0.04 0.97 1.07 1kunA16 VAL 54 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.90 1kunA16 CYS 55 H -0.34 0.50 -0.13 -0.55 8.50 7.98 1kunA16 CYS 55 HA -0.19 0.09 0.74 -0.75 4.58 4.47 1kunA16 CYS 55 HB2 -0.28 -0.07 -0.09 -0.04 2.97 2.49 1kunA16 CYS 55 HB3 -0.63 0.09 0.00 -0.04 2.97 2.38 1kunA16 ALA 56 H -0.31 0.21 0.01 -0.55 8.40 7.77 1kunA16 ALA 56 HA -0.16 0.05 0.68 -0.75 4.34 4.16 1kunA16 ALA 56 HB3 -0.13 -0.02 0.16 -0.04 1.41 1.38 1kunA16 PRO 57 HA -0.07 0.14 0.55 -0.51 4.44 4.55 1kunA16 PRO 57 HB2 -0.04 -0.01 0.07 -0.04 2.28 2.25 1kunA16 PRO 57 HB3 -0.06 0.08 -0.06 -0.04 2.02 1.94 1kunA16 PRO 57 HG2 -0.04 -0.05 -0.06 -0.04 2.03 1.84 1kunA16 PRO 57 HG3 -0.05 0.03 0.04 -0.04 2.03 2.01 1kunA16 PRO 57 HD2 -0.06 -0.01 0.21 -0.04 3.68 3.78 1kunA16 PRO 57 HD3 -0.10 0.51 0.40 -0.04 3.65 4.41 1kunA16 VAL 58 H -0.04 0.27 0.06 -0.55 8.24 7.98 1kunA16 VAL 58 HA -0.03 0.19 0.49 -0.75 4.13 4.02 1kunA16 VAL 58 HB -0.03 -0.01 0.04 -0.04 2.12 2.08 1kunA16 VAL 58 HG13 -0.02 -0.00 0.03 -0.04 0.97 0.94 1kunA16 VAL 58 HG23 -0.04 0.02 -0.24 -0.04 0.95 0.66