============================================================================= 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 -7.028 13.228 -4.255 -99.200 -91.000 TRP 21 1.040 6.932 3.356 -6.139 -99.200 -91.000 TRP6 21 1.020 7.472 3.046 -8.394 -99.200 -91.000 TYR 22 0.840 -1.187 0.700 -8.842 -99.200 -91.000 TYR 23 0.840 0.829 -7.021 -9.172 -99.200 -91.000 PHE 33 1.000 -1.838 3.650 -5.798 -99.200 -91.000 TRP 34 1.040 -1.147 12.154 -8.931 -99.200 -91.000 TRP6 34 1.020 0.438 13.327 -7.662 -99.200 -91.000 TYR 35 0.840 -3.766 4.856 -1.653 -99.200 -91.000 PHE 45 1.000 3.327 -2.745 -1.390 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kunA18 GLU 1 HA 0.01 -0.07 0.17 -0.75 4.29 3.64 1kunA18 GLU 1 HB2 0.00 0.02 0.09 -0.04 2.09 2.16 1kunA18 GLU 1 HB3 0.01 0.00 0.08 -0.04 1.99 2.04 1kunA18 GLU 1 HG2 0.00 0.01 0.02 -0.04 2.34 2.34 1kunA18 GLU 1 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1kunA18 THR 2 H 0.01 0.04 0.09 -0.55 8.28 7.87 1kunA18 THR 2 HA 0.02 -0.03 0.26 -0.75 4.39 3.89 1kunA18 THR 2 HB 0.01 0.12 0.11 -0.04 4.32 4.53 1kunA18 THR 2 HG23 0.02 -0.01 0.18 -0.04 1.22 1.37 1kunA18 ASP 3 H 0.02 0.00 0.09 -0.55 8.40 7.96 1kunA18 ASP 3 HA 0.00 0.21 0.50 -0.75 4.63 4.59 1kunA18 ASP 3 HB2 0.02 -0.02 0.15 -0.04 2.71 2.82 1kunA18 ASP 3 HB3 -0.00 0.07 0.08 -0.04 2.70 2.81 1kunA18 ILE 4 H 0.03 0.70 0.01 -0.55 8.25 8.44 1kunA18 ILE 4 HA 0.07 -0.03 0.26 -0.75 4.18 3.72 1kunA18 ILE 4 HB 0.10 0.06 -0.04 -0.04 1.89 1.96 1kunA18 ILE 4 HG12 0.12 0.12 0.03 -0.04 1.49 1.71 1kunA18 ILE 4 HG13 0.04 -0.16 0.00 -0.04 1.21 1.05 1kunA18 ILE 4 HG23 0.06 0.07 0.14 -0.04 0.93 1.15 1kunA18 ILE 4 HD13 0.22 0.04 -0.18 -0.04 0.88 0.92 1kunA18 CYS 5 H 0.00 0.07 -0.86 -0.55 8.50 7.17 1kunA18 CYS 5 HA 0.11 0.04 0.30 -0.75 4.58 4.27 1kunA18 CYS 5 HB2 -0.11 0.02 -0.05 -0.04 2.97 2.79 1kunA18 CYS 5 HB3 -0.21 0.00 0.06 -0.04 2.97 2.78 1kunA18 LYS 6 H 0.08 0.21 -1.09 -0.55 8.42 7.06 1kunA18 LYS 6 HA 0.09 0.10 0.72 -0.75 4.32 4.47 1kunA18 LYS 6 HB2 0.05 -0.01 -0.05 -0.04 1.87 1.82 1kunA18 LYS 6 HB3 0.05 -0.07 0.10 -0.04 1.79 1.83 1kunA18 LYS 6 HG2 0.03 0.06 -0.10 -0.04 1.46 1.41 1kunA18 LYS 6 HG3 0.03 -0.12 0.02 -0.04 1.46 1.35 1kunA18 LYS 6 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 1kunA18 LYS 6 HD3 0.04 -0.04 0.03 -0.04 1.68 1.66 1kunA18 LYS 6 HE2 0.05 -0.04 0.01 -0.04 2.99 2.96 1kunA18 LYS 6 HE3 0.06 -0.00 0.10 -0.04 2.99 3.11 1kunA18 LEU 7 H 0.12 0.58 0.02 -0.55 8.37 8.54 1kunA18 LEU 7 HA 0.09 0.12 0.76 -0.75 4.35 4.57 1kunA18 LEU 7 HB2 0.13 0.05 0.26 -0.04 1.64 2.04 1kunA18 LEU 7 HB3 0.11 -0.08 0.14 -0.04 1.64 1.76 1kunA18 LEU 7 HG 0.08 -0.02 -0.06 -0.04 1.64 1.60 1kunA18 LEU 7 HD13 0.06 -0.03 0.01 -0.04 0.93 0.94 1kunA18 LEU 7 HD23 0.06 0.04 -0.22 -0.04 0.89 0.73 1kunA18 PRO 8 HA 0.22 0.18 0.36 -0.51 4.44 4.69 1kunA18 PRO 8 HB2 0.07 -0.11 0.12 -0.04 2.28 2.32 1kunA18 PRO 8 HB3 0.12 0.07 0.07 -0.04 2.02 2.24 1kunA18 PRO 8 HG2 0.06 -0.00 -0.11 -0.04 2.03 1.94 1kunA18 PRO 8 HG3 0.06 0.06 0.00 -0.04 2.03 2.12 1kunA18 PRO 8 HD2 0.08 0.18 0.24 -0.04 3.68 4.14 1kunA18 PRO 8 HD3 0.10 0.17 -0.34 -0.04 3.65 3.54 1kunA18 LYS 9 H -0.04 0.12 0.05 -0.55 8.42 7.99 1kunA18 LYS 9 HA -0.33 0.03 0.24 -0.75 4.32 3.51 1kunA18 LYS 9 HB2 -0.03 0.04 0.14 -0.04 1.87 1.98 1kunA18 LYS 9 HB3 -0.03 -0.01 0.11 -0.04 1.79 1.82 1kunA18 LYS 9 HG2 -0.50 0.02 -0.02 -0.04 1.46 0.93 1kunA18 LYS 9 HG3 -0.11 -0.04 0.07 -0.04 1.46 1.34 1kunA18 LYS 9 HD2 0.02 0.02 0.03 -0.04 1.69 1.71 1kunA18 LYS 9 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 1kunA18 LYS 9 HE2 0.05 0.03 -0.00 -0.04 2.99 3.03 1kunA18 LYS 9 HE3 0.11 0.02 -0.02 -0.04 2.99 3.06 1kunA18 ASP 10 H 0.29 0.51 0.40 -0.55 8.40 9.05 1kunA18 ASP 10 HA -0.03 0.12 0.60 -0.75 4.63 4.57 1kunA18 ASP 10 HB2 0.09 0.06 -0.05 -0.04 2.71 2.77 1kunA18 ASP 10 HB3 0.22 0.08 0.18 -0.04 2.70 3.14 1kunA18 GLU 11 H -0.17 0.34 -0.35 -0.55 8.60 7.87 1kunA18 GLU 11 HA -1.14 -0.01 0.18 -0.75 4.29 2.57 1kunA18 GLU 11 HB2 -0.11 0.10 0.02 -0.04 2.09 2.06 1kunA18 GLU 11 HB3 -0.05 -0.03 0.04 -0.04 1.99 1.91 1kunA18 GLU 11 HG2 -0.05 0.09 -0.09 -0.04 2.34 2.25 1kunA18 GLU 11 HG3 -0.03 0.06 -0.05 -0.04 2.34 2.27 1kunA18 GLY 12 H -0.32 -0.02 -0.74 -0.55 8.43 6.80 1kunA18 GLY 12 HA2 -0.14 0.06 0.21 -0.51 4.01 3.63 1kunA18 GLY 12 HA3 -0.20 0.11 0.47 -0.51 4.01 3.88 1kunA18 THR 13 H -0.05 0.22 0.01 -0.55 8.28 7.92 1kunA18 THR 13 HA -0.01 0.20 0.73 -0.75 4.39 4.55 1kunA18 THR 13 HB -0.02 0.01 0.04 -0.04 4.32 4.30 1kunA18 THR 13 HG23 -0.02 0.01 0.12 -0.04 1.22 1.29 1kunA18 CYS 14 H -0.09 0.29 -0.45 -0.55 8.50 7.70 1kunA18 CYS 14 HA -0.12 0.22 0.74 -0.75 4.58 4.67 1kunA18 CYS 14 HB2 -0.16 -0.08 -0.39 -0.04 2.97 2.30 1kunA18 CYS 14 HB3 -0.31 0.13 -0.14 -0.04 2.97 2.61 1kunA18 ARG 15 H -0.27 0.07 0.11 -0.55 8.46 7.82 1kunA18 ARG 15 HA -0.30 0.23 0.88 -0.75 4.34 4.39 1kunA18 ARG 15 HB2 -0.11 0.01 -0.04 -0.04 1.90 1.72 1kunA18 ARG 15 HB3 -0.14 -0.02 0.10 -0.04 1.80 1.70 1kunA18 ARG 15 HG2 -0.05 0.01 -0.06 -0.04 1.67 1.52 1kunA18 ARG 15 HG3 -0.02 0.03 0.05 -0.04 1.67 1.68 1kunA18 ARG 15 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.15 1kunA18 ARG 15 HD3 -0.04 -0.00 -0.01 -0.04 3.22 3.12 1kunA18 ASP 16 H -0.28 0.07 0.11 -0.55 8.40 7.75 1kunA18 ASP 16 HA -0.11 0.18 0.66 -0.75 4.63 4.60 1kunA18 ASP 16 HB2 -0.10 0.00 0.19 -0.04 2.71 2.76 1kunA18 ASP 16 HB3 -0.05 0.05 0.13 -0.04 2.70 2.79 1kunA18 PHE 17 H -0.64 0.32 -0.37 -0.55 8.34 7.11 1kunA18 PHE 17 HA 0.06 -0.07 -0.06 -0.75 4.62 3.80 1kunA18 PHE 17 HB2 -0.15 -0.03 0.04 -0.04 3.15 2.97 1kunA18 PHE 17 HB3 0.13 0.07 -0.11 -0.04 3.06 3.10 1kunA18 PHE 17 HD2 -0.08 0.05 0.12 -0.04 7.28 7.33 1kunA18 PHE 17 HE2 -0.08 -0.01 0.05 -0.04 7.38 7.31 1kunA18 PHE 17 HZ -0.06 0.06 0.06 -0.04 7.32 7.34 1kunA18 ILE 18 H 0.19 0.25 -0.41 -0.55 8.25 7.74 1kunA18 ILE 18 HA 0.34 0.12 0.81 -0.75 4.18 4.70 1kunA18 ILE 18 HB 0.09 0.09 -0.02 -0.04 1.89 2.01 1kunA18 ILE 18 HG12 0.12 -0.05 0.04 -0.04 1.49 1.56 1kunA18 ILE 18 HG13 0.06 -0.01 -0.04 -0.04 1.21 1.18 1kunA18 ILE 18 HG23 0.05 0.04 -0.06 -0.04 0.93 0.92 1kunA18 ILE 18 HD13 0.02 -0.01 -0.31 -0.04 0.88 0.54 1kunA18 LEU 19 H 0.09 0.15 0.08 -0.55 8.37 8.14 1kunA18 LEU 19 HA -0.31 0.23 0.40 -0.75 4.35 3.92 1kunA18 LEU 19 HB2 -1.91 -0.01 -0.05 -0.04 1.64 -0.38 1kunA18 LEU 19 HB3 -0.48 0.01 0.15 -0.04 1.64 1.28 1kunA18 LEU 19 HG -0.49 0.06 -0.17 -0.04 1.64 0.99 1kunA18 LEU 19 HD13 -0.80 0.00 -0.31 -0.04 0.93 -0.21 1kunA18 LEU 19 HD23 -0.67 -0.01 -0.06 -0.04 0.89 0.11 1kunA18 LYS 20 H -0.06 0.45 0.40 -0.55 8.42 8.65 1kunA18 LYS 20 HA 0.00 0.20 0.76 -0.75 4.32 4.53 1kunA18 LYS 20 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.84 1kunA18 LYS 20 HB3 0.12 0.10 0.11 -0.04 1.79 2.07 1kunA18 LYS 20 HG2 0.02 0.02 -0.14 -0.04 1.46 1.32 1kunA18 LYS 20 HG3 -0.02 -0.11 -0.53 -0.04 1.46 0.76 1kunA18 LYS 20 HD2 -0.17 0.04 -0.11 -0.04 1.69 1.42 1kunA18 LYS 20 HD3 -0.07 -0.02 -0.11 -0.04 1.68 1.44 1kunA18 LYS 20 HE2 -0.10 0.10 0.02 -0.04 2.99 2.98 1kunA18 LYS 20 HE3 -0.62 -0.08 0.00 -0.04 2.99 2.24 1kunA18 TRP 21 H 0.42 0.69 0.24 -0.55 7.97 8.77 1kunA18 TRP 21 HA 0.17 0.33 0.89 -0.75 4.62 5.26 1kunA18 TRP 21 HB2 0.19 -0.04 -0.32 -0.04 3.23 3.01 1kunA18 TRP 21 HB3 0.08 -0.04 -0.27 -0.04 3.23 2.96 1kunA18 TRP 21 HD1 0.08 0.17 -0.73 -0.04 7.22 6.69 1kunA18 TRP 21 HE1 0.02 0.14 0.00 -0.04 10.20 10.31 1kunA18 TRP 21 HE3 -0.04 0.07 -0.42 -0.04 7.59 7.16 1kunA18 TRP 21 HZ2 -0.01 0.06 -0.01 -0.04 7.44 7.44 1kunA18 TRP 21 HZ3 -0.05 0.16 0.02 -0.04 7.13 7.22 1kunA18 TRP 21 HH2 -0.02 0.04 0.00 -0.04 7.19 7.16 1kunA18 TYR 22 H 0.13 0.71 0.29 -0.55 8.29 8.86 1kunA18 TYR 22 HA 0.28 0.10 0.48 -0.75 4.56 4.67 1kunA18 TYR 22 HB2 -0.17 0.08 -0.04 -0.04 3.06 2.88 1kunA18 TYR 22 HB3 -0.86 0.01 -0.38 -0.04 2.98 1.71 1kunA18 TYR 22 HD2 -0.49 0.18 -0.32 -0.04 7.15 6.49 1kunA18 TYR 22 HE2 -0.20 0.01 -0.24 -0.04 6.85 6.39 1kunA18 TYR 23 H 0.34 0.18 0.03 -0.55 8.29 8.29 1kunA18 TYR 23 HA -0.16 0.13 0.51 -0.75 4.56 4.29 1kunA18 TYR 23 HB2 0.07 -0.01 -0.04 -0.04 3.06 3.04 1kunA18 TYR 23 HB3 0.09 0.03 0.04 -0.04 2.98 3.10 1kunA18 TYR 23 HD2 -0.01 -0.07 -0.27 -0.04 7.15 6.76 1kunA18 TYR 23 HE2 -0.02 0.13 -0.25 -0.04 6.85 6.67 1kunA18 ASP 24 H -0.79 0.54 0.36 -0.55 8.40 7.96 1kunA18 ASP 24 HA -0.06 0.21 0.78 -0.75 4.63 4.81 1kunA18 ASP 24 HB2 -0.84 0.05 0.00 -0.04 2.71 1.88 1kunA18 ASP 24 HB3 -0.34 -0.12 0.19 -0.04 2.70 2.40 1kunA18 PRO 25 HA -0.01 0.08 0.24 -0.51 4.44 4.24 1kunA18 PRO 25 HB2 0.08 0.04 0.02 -0.04 2.28 2.37 1kunA18 PRO 25 HB3 0.21 0.19 0.11 -0.04 2.02 2.49 1kunA18 PRO 25 HG2 0.06 -0.05 0.01 -0.04 2.03 2.01 1kunA18 PRO 25 HG3 0.12 0.12 0.01 -0.04 2.03 2.24 1kunA18 PRO 25 HD2 0.10 0.00 0.23 -0.04 3.68 3.97 1kunA18 PRO 25 HD3 0.20 0.30 -0.05 -0.04 3.65 4.05 1kunA18 ASN 26 H -0.08 -0.09 -1.07 -0.55 8.53 6.74 1kunA18 ASN 26 HA -0.02 0.13 0.44 -0.75 4.76 4.56 1kunA18 ASN 26 HB2 -0.00 -0.00 -0.00 -0.04 2.88 2.83 1kunA18 ASN 26 HB3 -0.03 -0.06 -0.01 -0.04 2.79 2.65 1kunA18 ASN 26 HD21 -0.02 0.07 0.10 -0.04 7.03 7.14 1kunA18 ASN 26 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 1kunA18 THR 27 H -0.17 0.39 0.10 -0.55 8.28 8.06 1kunA18 THR 27 HA -0.06 0.18 0.70 -0.75 4.39 4.46 1kunA18 THR 27 HB -0.08 0.03 -0.02 -0.04 4.32 4.21 1kunA18 THR 27 HG23 -0.11 0.00 -0.03 -0.04 1.22 1.03 1kunA18 LYS 28 H -0.27 0.33 0.08 -0.55 8.42 8.01 1kunA18 LYS 28 HA -0.21 0.03 0.13 -0.75 4.32 3.52 1kunA18 LYS 28 HB2 0.00 0.20 0.29 -0.04 1.87 2.32 1kunA18 LYS 28 HB3 0.09 -0.05 0.15 -0.04 1.79 1.95 1kunA18 LYS 28 HG2 -0.02 0.13 -0.43 -0.04 1.46 1.10 1kunA18 LYS 28 HG3 -0.01 0.08 -0.58 -0.04 1.46 0.91 1kunA18 LYS 28 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1kunA18 LYS 28 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 1kunA18 LYS 28 HE2 0.07 -0.04 0.02 -0.04 2.99 2.99 1kunA18 LYS 28 HE3 0.11 -0.05 0.03 -0.04 2.99 3.05 1kunA18 SER 29 H -0.30 -0.02 -0.17 -0.55 8.46 7.42 1kunA18 SER 29 HA 0.07 0.17 0.53 -0.75 4.49 4.51 1kunA18 SER 29 HB2 -0.04 -0.02 0.08 -0.04 3.95 3.92 1kunA18 SER 29 HB3 -0.04 0.12 -0.20 -0.04 3.93 3.77 1kunA18 CYS 30 H -0.06 0.19 0.12 -0.55 8.50 8.20 1kunA18 CYS 30 HA -0.37 0.13 1.09 -0.75 4.58 4.68 1kunA18 CYS 30 HB2 0.01 -0.09 -0.00 -0.04 2.97 2.85 1kunA18 CYS 30 HB3 0.09 0.02 -0.29 -0.04 2.97 2.75 1kunA18 ALA 31 H -0.53 0.53 0.31 -0.55 8.40 8.17 1kunA18 ALA 31 HA 0.15 0.17 0.85 -0.75 4.34 4.76 1kunA18 ALA 31 HB3 -0.09 0.01 0.02 -0.04 1.41 1.31 1kunA18 ARG 32 H -0.24 0.13 0.17 -0.55 8.46 7.97 1kunA18 ARG 32 HA -0.15 0.38 1.17 -0.75 4.34 4.99 1kunA18 ARG 32 HB2 -0.52 -0.06 0.07 -0.04 1.90 1.34 1kunA18 ARG 32 HB3 -0.59 0.09 -0.05 -0.04 1.80 1.20 1kunA18 ARG 32 HG2 -2.51 0.08 -0.32 -0.04 1.67 -1.13 1kunA18 ARG 32 HG3 -1.76 -0.20 -0.28 -0.04 1.67 -0.61 1kunA18 ARG 32 HD2 -1.68 -0.05 -0.07 -0.04 3.22 1.39 1kunA18 ARG 32 HD3 -0.72 -0.01 -0.04 -0.04 3.22 2.41 1kunA18 PHE 33 H 0.28 0.63 0.25 -0.55 8.34 8.95 1kunA18 PHE 33 HA -0.19 0.12 0.65 -0.75 4.62 4.45 1kunA18 PHE 33 HB2 -0.10 -0.03 -0.05 -0.04 3.15 2.93 1kunA18 PHE 33 HB3 -0.14 0.10 -0.29 -0.04 3.06 2.69 1kunA18 PHE 33 HD2 -0.11 0.06 -0.14 -0.04 7.28 7.05 1kunA18 PHE 33 HE2 0.06 -0.04 -0.26 -0.04 7.38 7.10 1kunA18 PHE 33 HZ 0.21 -0.04 -0.09 -0.04 7.32 7.37 1kunA18 TRP 34 H 0.12 0.17 0.03 -0.55 7.97 7.74 1kunA18 TRP 34 HA 0.02 0.14 0.04 -0.75 4.62 4.07 1kunA18 TRP 34 HB2 -0.07 -0.01 0.12 -0.04 3.23 3.22 1kunA18 TRP 34 HB3 -0.03 0.02 0.07 -0.04 3.23 3.25 1kunA18 TRP 34 HD1 -0.05 -0.01 0.01 -0.04 7.22 7.13 1kunA18 TRP 34 HE1 -0.02 0.01 -0.03 -0.04 10.20 10.11 1kunA18 TRP 34 HE3 0.06 0.04 -0.50 -0.04 7.59 7.15 1kunA18 TRP 34 HZ2 -0.01 -0.00 -0.03 -0.04 7.44 7.36 1kunA18 TRP 34 HZ3 0.03 0.03 0.04 -0.04 7.13 7.18 1kunA18 TRP 34 HH2 0.01 0.00 -0.01 -0.04 7.19 7.15 1kunA18 TYR 35 H -0.00 0.67 0.11 -0.55 8.29 8.52 1kunA18 TYR 35 HA -0.20 -0.15 0.40 -0.75 4.56 3.86 1kunA18 TYR 35 HB2 -0.90 -0.04 0.10 -0.04 3.06 2.18 1kunA18 TYR 35 HB3 -0.24 0.12 0.31 -0.04 2.98 3.13 1kunA18 TYR 35 HD2 -1.29 -0.11 -0.15 -0.04 7.15 5.55 1kunA18 TYR 35 HE2 0.02 -0.02 -0.20 -0.04 6.85 6.61 1kunA18 GLY 36 H 0.19 0.24 0.31 -0.55 8.43 8.63 1kunA18 GLY 36 HA2 -0.55 -0.08 0.10 -0.51 4.01 2.98 1kunA18 GLY 36 HA3 -0.25 -0.04 0.09 -0.51 4.01 3.30 1kunA18 GLY 37 H 0.02 0.48 -0.42 -0.55 8.43 7.97 1kunA18 GLY 37 HA2 0.16 0.11 0.30 -0.51 4.01 4.07 1kunA18 GLY 37 HA3 0.02 0.10 0.80 -0.51 4.01 4.41 1kunA18 CYS 38 H -0.03 0.13 -0.16 -0.55 8.50 7.89 1kunA18 CYS 38 HA -0.01 0.06 0.26 -0.75 4.58 4.14 1kunA18 CYS 38 HB2 -0.04 -0.22 -0.17 -0.04 2.97 2.50 1kunA18 CYS 38 HB3 -0.02 0.06 0.09 -0.04 2.97 3.06 1kunA18 GLY 39 H 0.03 0.09 -0.05 -0.55 8.43 7.94 1kunA18 GLY 39 HA2 0.02 -0.01 0.43 -0.51 4.01 3.94 1kunA18 GLY 39 HA3 0.03 0.01 0.55 -0.51 4.01 4.09 1kunA18 GLY 40 H 0.07 0.36 0.08 -0.55 8.43 8.40 1kunA18 GLY 40 HA2 0.17 -0.11 0.35 -0.51 4.01 3.91 1kunA18 GLY 40 HA3 0.36 0.11 0.29 -0.51 4.01 4.26 1kunA18 ASN 41 H 0.19 0.05 0.14 -0.55 8.53 8.36 1kunA18 ASN 41 HA 0.06 0.09 0.36 -0.75 4.76 4.52 1kunA18 ASN 41 HB2 0.08 -0.04 0.18 -0.04 2.88 3.06 1kunA18 ASN 41 HB3 0.10 0.00 0.16 -0.04 2.79 3.01 1kunA18 ASN 41 HD21 0.15 -0.05 0.08 -0.04 7.03 7.17 1kunA18 ASN 41 HD22 0.23 0.23 0.06 -0.04 7.74 8.22 1kunA18 GLU 42 H 0.05 0.10 0.13 -0.55 8.60 8.32 1kunA18 GLU 42 HA -0.04 0.24 0.53 -0.75 4.29 4.26 1kunA18 GLU 42 HB2 0.04 -0.07 0.18 -0.04 2.09 2.19 1kunA18 GLU 42 HB3 0.03 0.06 0.23 -0.04 1.99 2.27 1kunA18 GLU 42 HG2 0.01 0.08 0.02 -0.04 2.34 2.41 1kunA18 GLU 42 HG3 0.02 -0.08 0.03 -0.04 2.34 2.27 1kunA18 ASN 43 H -0.02 0.22 -0.83 -0.55 8.53 7.36 1kunA18 ASN 43 HA -0.09 0.16 0.83 -0.75 4.76 4.89 1kunA18 ASN 43 HB2 0.15 0.08 -0.01 -0.04 2.88 3.06 1kunA18 ASN 43 HB3 0.20 -0.09 0.16 -0.04 2.79 3.01 1kunA18 ASN 43 HD21 0.29 0.73 0.17 -0.04 7.03 8.17 1kunA18 ASN 43 HD22 0.39 0.00 0.05 -0.04 7.74 8.14 1kunA18 LYS 44 H 0.10 0.03 0.06 -0.55 8.42 8.06 1kunA18 LYS 44 HA 0.21 0.12 0.42 -0.75 4.32 4.31 1kunA18 LYS 44 HB2 -0.47 0.00 0.03 -0.04 1.87 1.39 1kunA18 LYS 44 HB3 -0.53 -0.07 0.08 -0.04 1.79 1.22 1kunA18 LYS 44 HG2 -0.25 -0.04 -0.18 -0.04 1.46 0.95 1kunA18 LYS 44 HG3 -0.29 -0.00 0.04 -0.04 1.46 1.17 1kunA18 LYS 44 HD2 -1.23 -0.05 -0.03 -0.04 1.69 0.33 1kunA18 LYS 44 HD3 -0.24 -0.12 -0.06 -0.04 1.68 1.22 1kunA18 LYS 44 HE2 -0.17 -0.14 0.02 -0.04 2.99 2.66 1kunA18 LYS 44 HE3 -0.05 0.06 -0.06 -0.04 2.99 2.90 1kunA18 PHE 45 H 0.27 0.69 0.29 -0.55 8.34 9.04 1kunA18 PHE 45 HA 0.08 0.20 0.81 -0.75 4.62 4.96 1kunA18 PHE 45 HB2 0.16 -0.04 -0.03 -0.04 3.15 3.20 1kunA18 PHE 45 HB3 0.05 -0.19 0.13 -0.04 3.06 3.01 1kunA18 PHE 45 HD2 0.09 -0.11 -0.12 -0.04 7.28 7.10 1kunA18 PHE 45 HE2 0.06 -0.09 -0.03 -0.04 7.38 7.29 1kunA18 PHE 45 HZ 0.04 0.05 0.04 -0.04 7.32 7.41 1kunA18 GLY 46 H 0.26 0.17 0.19 -0.55 8.43 8.50 1kunA18 GLY 46 HA2 0.24 0.15 0.54 -0.51 4.01 4.42 1kunA18 GLY 46 HA3 0.14 0.04 0.33 -0.51 4.01 4.01 1kunA18 SER 47 H 0.07 0.06 -0.01 -0.55 8.46 8.03 1kunA18 SER 47 HA -0.95 0.22 0.64 -0.75 4.49 3.64 1kunA18 SER 47 HB2 -0.17 -0.02 -0.05 -0.04 3.95 3.66 1kunA18 SER 47 HB3 -0.40 -0.09 0.01 -0.04 3.93 3.41 1kunA18 GLN 48 H -2.00 0.23 0.07 -0.55 8.47 6.23 1kunA18 GLN 48 HA -0.42 0.08 0.32 -0.75 4.36 3.59 1kunA18 GLN 48 HB2 -1.41 0.11 0.07 -0.04 2.15 0.88 1kunA18 GLN 48 HB3 -0.76 -0.04 0.14 -0.04 2.02 1.32 1kunA18 GLN 48 HG2 -0.23 0.02 -0.15 -0.04 2.40 2.01 1kunA18 GLN 48 HG3 -0.16 -0.11 -0.02 -0.04 2.39 2.06 1kunA18 GLN 48 HE21 -0.16 -0.06 0.05 -0.04 6.97 6.76 1kunA18 GLN 48 HE22 0.07 0.03 0.07 -0.04 7.69 7.82 1kunA18 LYS 49 H -0.45 0.12 -0.07 -0.55 8.42 7.47 1kunA18 LYS 49 HA -0.20 0.05 0.32 -0.75 4.32 3.74 1kunA18 LYS 49 HB2 -0.20 0.03 0.08 -0.04 1.87 1.75 1kunA18 LYS 49 HB3 -0.22 -0.04 0.01 -0.04 1.79 1.50 1kunA18 LYS 49 HG2 -0.14 0.00 -0.09 -0.04 1.46 1.19 1kunA18 LYS 49 HG3 -0.12 0.04 -0.01 -0.04 1.46 1.34 1kunA18 LYS 49 HD2 -0.09 0.06 -0.07 -0.04 1.69 1.56 1kunA18 LYS 49 HD3 -0.11 -0.01 -0.05 -0.04 1.68 1.47 1kunA18 LYS 49 HE2 -0.16 -0.06 -0.33 -0.04 2.99 2.39 1kunA18 LYS 49 HE3 -0.10 0.07 -0.19 -0.04 2.99 2.72 1kunA18 GLU 50 H -0.27 0.03 -0.54 -0.55 8.60 7.28 1kunA18 GLU 50 HA -0.21 0.09 0.32 -0.75 4.29 3.74 1kunA18 GLU 50 HB2 -0.17 0.09 0.14 -0.04 2.09 2.10 1kunA18 GLU 50 HB3 -0.25 0.10 -0.02 -0.04 1.99 1.79 1kunA18 GLU 50 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 1kunA18 GLU 50 HG3 -0.05 0.10 0.02 -0.04 2.34 2.37 1kunA18 CYS 51 H -0.50 0.26 -0.13 -0.55 8.50 7.58 1kunA18 CYS 51 HA -2.01 0.09 0.29 -0.75 4.58 2.19 1kunA18 CYS 51 HB2 -0.08 0.01 -0.02 -0.04 2.97 2.84 1kunA18 CYS 51 HB3 -0.17 0.15 0.09 -0.04 2.97 3.00 1kunA18 GLU 52 H -0.23 0.44 -0.23 -0.55 8.60 8.04 1kunA18 GLU 52 HA -0.08 -0.00 0.42 -0.75 4.29 3.87 1kunA18 GLU 52 HB2 -0.13 0.06 0.12 -0.04 2.09 2.10 1kunA18 GLU 52 HB3 -0.07 0.02 0.02 -0.04 1.99 1.91 1kunA18 GLU 52 HG2 0.02 0.01 -0.03 -0.04 2.34 2.29 1kunA18 GLU 52 HG3 -0.09 0.06 -0.08 -0.04 2.34 2.18 1kunA18 LYS 53 H -0.19 0.70 -0.02 -0.55 8.42 8.37 1kunA18 LYS 53 HA -0.10 -0.08 0.39 -0.75 4.32 3.78 1kunA18 LYS 53 HB2 -0.15 0.12 0.13 -0.04 1.87 1.93 1kunA18 LYS 53 HB3 -0.09 -0.01 0.08 -0.04 1.79 1.72 1kunA18 LYS 53 HG2 -0.10 -0.07 0.03 -0.04 1.46 1.28 1kunA18 LYS 53 HG3 -0.09 -0.07 -0.00 -0.04 1.46 1.26 1kunA18 LYS 53 HD2 -0.07 -0.18 -0.01 -0.04 1.69 1.39 1kunA18 LYS 53 HD3 -0.06 -0.03 -0.00 -0.04 1.68 1.55 1kunA18 LYS 53 HE2 -0.05 0.12 0.02 -0.04 2.99 3.05 1kunA18 LYS 53 HE3 -0.06 -0.07 0.04 -0.04 2.99 2.86 1kunA18 VAL 54 H -0.23 0.25 -0.71 -0.55 8.24 6.99 1kunA18 VAL 54 HA -0.06 0.09 0.78 -0.75 4.13 4.19 1kunA18 VAL 54 HB -0.44 0.05 0.12 -0.04 2.12 1.81 1kunA18 VAL 54 HG13 0.22 -0.01 -0.07 -0.04 0.97 1.06 1kunA18 VAL 54 HG23 -0.10 -0.02 -0.11 -0.04 0.95 0.67 1kunA18 CYS 55 H -0.15 0.44 0.22 -0.55 8.50 8.46 1kunA18 CYS 55 HA -0.06 0.17 0.88 -0.75 4.58 4.82 1kunA18 CYS 55 HB2 0.01 -0.00 -0.03 -0.04 2.97 2.91 1kunA18 CYS 55 HB3 -0.15 -0.00 0.06 -0.04 2.97 2.84 1kunA18 ALA 56 H -0.13 0.43 0.31 -0.55 8.40 8.46 1kunA18 ALA 56 HA -0.14 0.11 0.55 -0.75 4.34 4.10 1kunA18 ALA 56 HB3 -0.07 -0.00 0.11 -0.04 1.41 1.40 1kunA18 PRO 57 HA -0.04 0.16 0.52 -0.51 4.44 4.57 1kunA18 PRO 57 HB2 -0.03 0.01 0.20 -0.04 2.28 2.42 1kunA18 PRO 57 HB3 -0.03 0.04 0.11 -0.04 2.02 2.09 1kunA18 PRO 57 HG2 -0.03 0.01 0.02 -0.04 2.03 1.99 1kunA18 PRO 57 HG3 -0.02 0.03 0.08 -0.04 2.03 2.07 1kunA18 PRO 57 HD2 -0.04 0.06 0.16 -0.04 3.68 3.81 1kunA18 PRO 57 HD3 -0.06 0.16 0.17 -0.04 3.65 3.88 1kunA18 VAL 58 H -0.05 0.59 -0.63 -0.55 8.24 7.60 1kunA18 VAL 58 HA -0.04 0.12 0.35 -0.75 4.13 3.81 1kunA18 VAL 58 HB -0.05 -0.03 -0.04 -0.04 2.12 1.96 1kunA18 VAL 58 HG13 -0.03 0.00 -0.25 -0.04 0.97 0.65 1kunA18 VAL 58 HG23 -0.06 -0.01 -0.29 -0.04 0.95 0.55