============================================================================= 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. TYR 19 0.840 6.887 24.823 7.866 -99.200 -91.000 HIS 42 0.900 1.767 16.013 2.043 -99.200 -91.000 PHE 48 1.000 11.162 14.012 13.074 -99.200 -91.000 TRP 60 1.040 -3.672 25.711 10.056 -99.200 -91.000 TRP6 60 1.020 -1.621 26.590 9.294 -99.200 -91.000 PHE 66 1.000 8.861 23.973 13.105 -99.200 -91.000 TRP 76 1.040 10.005 18.381 2.484 -99.200 -91.000 TRP6 76 1.020 12.072 19.513 2.412 -99.200 -91.000 TRP 80 1.040 8.673 13.909 4.833 -99.200 -91.000 TRP6 80 1.020 9.274 11.826 3.915 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ckuA1 SER 1 HA 0.01 -0.14 0.20 -0.75 4.49 3.81 1ckuA1 SER 1 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.89 1ckuA1 SER 1 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.88 1ckuA1 ALA 2 H -0.03 0.00 0.05 -0.55 8.40 7.88 1ckuA1 ALA 2 HA -0.17 0.03 0.38 -0.75 4.34 3.82 1ckuA1 ALA 2 HB3 -0.43 -0.01 0.04 -0.04 1.41 0.97 1ckuA1 PRO 3 HA -0.19 0.07 0.52 -0.51 4.44 4.33 1ckuA1 PRO 3 HB2 -0.41 -0.10 -0.06 -0.04 2.28 1.67 1ckuA1 PRO 3 HB3 -0.19 0.07 0.06 -0.04 2.02 1.92 1ckuA1 PRO 3 HG2 -0.40 0.03 0.03 -0.04 2.03 1.65 1ckuA1 PRO 3 HG3 -0.19 0.13 0.09 -0.04 2.03 2.02 1ckuA1 PRO 3 HD2 -1.87 0.04 0.16 -0.04 3.68 1.96 1ckuA1 PRO 3 HD3 -0.60 0.13 0.19 -0.04 3.65 3.33 1ckuA1 ALA 4 H -0.12 0.15 0.17 -0.55 8.40 8.04 1ckuA1 ALA 4 HA -0.12 0.12 0.31 -0.75 4.34 3.90 1ckuA1 ALA 4 HB3 -0.07 0.00 0.09 -0.04 1.41 1.39 1ckuA1 ASN 5 H -0.14 0.00 -0.40 -0.55 8.53 7.44 1ckuA1 ASN 5 HA -0.09 0.21 0.73 -0.75 4.76 4.86 1ckuA1 ASN 5 HB2 -0.05 0.10 0.24 -0.04 2.88 3.13 1ckuA1 ASN 5 HB3 -0.06 -0.02 0.01 -0.04 2.79 2.69 1ckuA1 ASN 5 HD21 -0.02 0.00 -0.21 -0.04 7.03 6.75 1ckuA1 ASN 5 HD22 -0.02 0.56 0.03 -0.04 7.74 8.26 1ckuA1 ALA 6 H -0.31 0.50 -0.40 -0.55 8.40 7.64 1ckuA1 ALA 6 HA -0.25 0.15 0.71 -0.75 4.34 4.19 1ckuA1 ALA 6 HB3 -0.83 -0.01 -0.01 -0.04 1.41 0.52 1ckuA1 VAL 7 H -0.06 0.52 0.29 -0.55 8.24 8.44 1ckuA1 VAL 7 HA -0.12 0.03 0.38 -0.75 4.13 3.66 1ckuA1 VAL 7 HB -0.41 -0.08 0.13 -0.04 2.12 1.73 1ckuA1 VAL 7 HG13 -0.51 -0.02 -0.17 -0.04 0.97 0.23 1ckuA1 VAL 7 HG23 -0.72 0.03 -0.13 -0.04 0.95 0.09 1ckuA1 ALA 8 H -0.01 0.11 0.20 -0.55 8.40 8.16 1ckuA1 ALA 8 HA 0.07 0.17 0.66 -0.75 4.34 4.49 1ckuA1 ALA 8 HB3 0.02 0.01 0.07 -0.04 1.41 1.48 1ckuA1 ALA 9 H 0.08 0.19 0.15 -0.55 8.40 8.27 1ckuA1 ALA 9 HA 0.15 0.12 0.29 -0.75 4.34 4.15 1ckuA1 ALA 9 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 1ckuA1 ASP 10 H 0.06 0.00 -0.31 -0.55 8.40 7.60 1ckuA1 ASP 10 HA 0.06 0.25 0.72 -0.75 4.63 4.91 1ckuA1 ASP 10 HB2 0.03 0.03 0.12 -0.04 2.71 2.85 1ckuA1 ASP 10 HB3 0.04 0.01 0.01 -0.04 2.70 2.72 1ckuA1 ASP 11 H 0.07 0.43 -0.38 -0.55 8.40 7.97 1ckuA1 ASP 11 HA 0.05 0.05 0.57 -0.75 4.63 4.55 1ckuA1 ASP 11 HB2 0.05 -0.02 0.16 -0.04 2.71 2.86 1ckuA1 ASP 11 HB3 0.11 0.11 0.12 -0.04 2.70 3.00 1ckuA1 ALA 12 H 0.04 0.16 0.20 -0.55 8.40 8.26 1ckuA1 ALA 12 HA 0.04 0.15 0.35 -0.75 4.34 4.13 1ckuA1 ALA 12 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1ckuA1 THR 13 H 0.04 0.08 -0.10 -0.55 8.28 7.74 1ckuA1 THR 13 HA -0.07 0.14 0.60 -0.75 4.39 4.31 1ckuA1 THR 13 HB -0.06 -0.06 0.04 -0.04 4.32 4.19 1ckuA1 THR 13 HG23 -0.63 0.06 -0.09 -0.04 1.22 0.52 1ckuA1 ALA 14 H 0.24 0.04 -0.31 -0.55 8.40 7.83 1ckuA1 ALA 14 HA 0.42 -0.04 0.31 -0.75 4.34 4.28 1ckuA1 ALA 14 HB3 0.23 0.06 -0.02 -0.04 1.41 1.64 1ckuA1 ILE 15 H 0.11 0.46 -0.27 -0.55 8.25 8.01 1ckuA1 ILE 15 HA 0.11 0.07 0.50 -0.75 4.18 4.10 1ckuA1 ILE 15 HB 0.06 0.03 0.11 -0.04 1.89 2.05 1ckuA1 ILE 15 HG12 0.08 -0.01 0.05 -0.04 1.49 1.57 1ckuA1 ILE 15 HG13 0.09 0.14 -0.00 -0.04 1.21 1.40 1ckuA1 ILE 15 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.84 1ckuA1 ILE 15 HD13 0.05 -0.03 -0.03 -0.04 0.88 0.83 1ckuA1 ALA 16 H 0.04 0.44 -0.12 -0.55 8.40 8.21 1ckuA1 ALA 16 HA 0.03 0.04 0.43 -0.75 4.34 4.08 1ckuA1 ALA 16 HB3 -0.02 0.00 0.11 -0.04 1.41 1.47 1ckuA1 LEU 17 H 0.04 0.53 -0.25 -0.55 8.37 8.15 1ckuA1 LEU 17 HA -0.01 0.15 0.63 -0.75 4.35 4.36 1ckuA1 LEU 17 HB2 0.09 0.03 0.02 -0.04 1.64 1.74 1ckuA1 LEU 17 HB3 -0.02 -0.21 0.07 -0.04 1.64 1.44 1ckuA1 LEU 17 HG -0.14 0.15 -0.01 -0.04 1.64 1.59 1ckuA1 LEU 17 HD13 -0.37 -0.03 -0.11 -0.04 0.93 0.38 1ckuA1 LEU 17 HD23 -0.14 0.01 -0.09 -0.04 0.89 0.63 1ckuA1 LYS 18 H 0.11 0.45 -0.39 -0.55 8.42 8.04 1ckuA1 LYS 18 HA 0.15 0.12 0.32 -0.75 4.32 4.15 1ckuA1 LYS 18 HB2 0.20 -0.02 0.23 -0.04 1.87 2.24 1ckuA1 LYS 18 HB3 0.25 -0.09 0.19 -0.04 1.79 2.11 1ckuA1 LYS 18 HG2 0.11 0.07 0.01 -0.04 1.46 1.61 1ckuA1 LYS 18 HG3 0.09 0.07 -0.37 -0.04 1.46 1.22 1ckuA1 LYS 18 HD2 0.17 -0.03 -0.03 -0.04 1.69 1.76 1ckuA1 LYS 18 HD3 0.15 -0.05 0.00 -0.04 1.68 1.74 1ckuA1 LYS 18 HE2 0.07 0.09 -0.02 -0.04 2.99 3.09 1ckuA1 LYS 18 HE3 0.09 -0.02 -0.01 -0.04 2.99 3.01 1ckuA1 TYR 19 H 0.29 0.43 -0.02 -0.55 8.29 8.45 1ckuA1 TYR 19 HA 0.15 0.28 0.73 -0.75 4.56 4.96 1ckuA1 TYR 19 HB2 0.21 -0.06 -0.01 -0.04 3.06 3.16 1ckuA1 TYR 19 HB3 0.16 -0.03 0.07 -0.04 2.98 3.14 1ckuA1 TYR 19 HD2 0.06 0.01 -0.29 -0.04 7.15 6.89 1ckuA1 TYR 19 HE2 0.02 0.03 -0.13 -0.04 6.85 6.73 1ckuA1 ASN 20 H -0.27 0.62 0.35 -0.55 8.53 8.68 1ckuA1 ASN 20 HA -0.19 0.10 0.57 -0.75 4.76 4.49 1ckuA1 ASN 20 HB2 0.02 0.12 -0.11 -0.04 2.88 2.87 1ckuA1 ASN 20 HB3 -0.03 -0.01 -0.05 -0.04 2.79 2.66 1ckuA1 ASN 20 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.90 1ckuA1 ASN 20 HD22 0.00 0.09 -0.11 -0.04 7.74 7.68 1ckuA1 GLN 21 H -0.20 0.21 0.06 -0.55 8.47 7.99 1ckuA1 GLN 21 HA -0.26 0.00 0.50 -0.75 4.36 3.85 1ckuA1 GLN 21 HB2 0.13 -0.03 0.15 -0.04 2.15 2.36 1ckuA1 GLN 21 HB3 0.10 0.05 0.11 -0.04 2.02 2.24 1ckuA1 GLN 21 HG2 0.05 0.00 0.01 -0.04 2.40 2.42 1ckuA1 GLN 21 HG3 0.00 0.02 -0.23 -0.04 2.39 2.14 1ckuA1 GLN 21 HE21 0.29 0.02 -0.02 -0.04 6.97 7.22 1ckuA1 GLN 21 HE22 0.07 -0.00 -0.05 -0.04 7.69 7.68 1ckuA1 ASP 22 H -0.10 0.08 -0.38 -0.55 8.40 7.45 1ckuA1 ASP 22 HA -0.07 0.25 0.80 -0.75 4.63 4.85 1ckuA1 ASP 22 HB2 -0.05 0.04 -0.02 -0.04 2.71 2.64 1ckuA1 ASP 22 HB3 -0.05 -0.01 0.13 -0.04 2.70 2.72 1ckuA1 ALA 23 H -0.04 0.88 0.25 -0.55 8.40 8.95 1ckuA1 ALA 23 HA 0.01 -0.02 0.28 -0.75 4.34 3.85 1ckuA1 ALA 23 HB3 -0.01 0.06 -0.01 -0.04 1.41 1.41 1ckuA1 THR 24 H -0.10 0.06 -0.29 -0.55 8.28 7.39 1ckuA1 THR 24 HA -0.16 0.14 0.38 -0.75 4.39 3.99 1ckuA1 THR 24 HB -0.10 0.03 0.09 -0.04 4.32 4.30 1ckuA1 THR 24 HG23 -0.11 0.01 0.03 -0.04 1.22 1.10 1ckuA1 LYS 25 H -0.09 0.35 -0.34 -0.55 8.42 7.79 1ckuA1 LYS 25 HA -0.08 0.17 0.75 -0.75 4.32 4.40 1ckuA1 LYS 25 HB2 -0.05 0.02 0.06 -0.04 1.87 1.86 1ckuA1 LYS 25 HB3 -0.04 -0.01 0.13 -0.04 1.79 1.83 1ckuA1 LYS 25 HG2 -0.05 0.06 -0.07 -0.04 1.46 1.35 1ckuA1 LYS 25 HG3 -0.06 -0.10 -0.08 -0.04 1.46 1.18 1ckuA1 LYS 25 HD2 -0.03 -0.06 0.01 -0.04 1.69 1.56 1ckuA1 LYS 25 HD3 -0.03 0.02 0.01 -0.04 1.68 1.65 1ckuA1 LYS 25 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.94 1ckuA1 LYS 25 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.89 1ckuA1 SER 26 H -0.14 0.25 -0.32 -0.55 8.46 7.71 1ckuA1 SER 26 HA -0.03 0.13 0.58 -0.75 4.49 4.42 1ckuA1 SER 26 HB2 0.16 0.02 0.11 -0.04 3.95 4.20 1ckuA1 SER 26 HB3 0.00 -0.00 0.09 -0.04 3.93 3.98 1ckuA1 GLU 27 H -0.04 0.23 0.10 -0.55 8.60 8.34 1ckuA1 GLU 27 HA -0.16 0.16 0.62 -0.75 4.29 4.16 1ckuA1 GLU 27 HB2 0.14 0.05 0.08 -0.04 2.09 2.32 1ckuA1 GLU 27 HB3 -0.00 -0.03 0.16 -0.04 1.99 2.07 1ckuA1 GLU 27 HG2 0.01 0.02 0.01 -0.04 2.34 2.33 1ckuA1 GLU 27 HG3 0.04 -0.01 0.02 -0.04 2.34 2.35 1ckuA1 ARG 28 H -0.93 0.22 -0.55 -0.55 8.46 6.65 1ckuA1 ARG 28 HA -1.42 0.03 0.05 -0.75 4.34 2.25 1ckuA1 ARG 28 HB2 -1.15 0.06 0.04 -0.04 1.90 0.80 1ckuA1 ARG 28 HB3 -2.66 -0.03 0.02 -0.04 1.80 -0.90 1ckuA1 ARG 28 HG2 -0.61 0.02 -0.03 -0.04 1.67 1.01 1ckuA1 ARG 28 HG3 -0.49 -0.08 -0.28 -0.04 1.67 0.77 1ckuA1 ARG 28 HD2 -0.50 0.26 0.06 -0.04 3.22 2.99 1ckuA1 ARG 28 HD3 -0.62 -0.05 0.01 -0.04 3.22 2.52 1ckuA1 VAL 29 H -0.34 0.18 -0.23 -0.55 8.24 7.29 1ckuA1 VAL 29 HA -0.18 0.04 0.43 -0.75 4.13 3.67 1ckuA1 VAL 29 HB -0.15 0.01 0.06 -0.04 2.12 2.00 1ckuA1 VAL 29 HG13 -0.09 0.01 -0.09 -0.04 0.97 0.76 1ckuA1 VAL 29 HG23 -0.18 -0.00 -0.04 -0.04 0.95 0.69 1ckuA1 ALA 30 H -0.13 0.09 -0.12 -0.55 8.40 7.69 1ckuA1 ALA 30 HA -0.04 0.06 0.42 -0.75 4.34 4.02 1ckuA1 ALA 30 HB3 -0.03 0.00 0.07 -0.04 1.41 1.41 1ckuA1 ALA 31 H -0.07 0.41 -0.27 -0.55 8.40 7.93 1ckuA1 ALA 31 HA 0.10 0.03 0.35 -0.75 4.34 4.06 1ckuA1 ALA 31 HB3 0.29 -0.02 -0.01 -0.04 1.41 1.63 1ckuA1 ALA 32 H -0.00 0.39 -0.17 -0.55 8.40 8.07 1ckuA1 ALA 32 HA 0.02 -0.01 0.34 -0.75 4.34 3.94 1ckuA1 ALA 32 HB3 0.03 0.03 -0.01 -0.04 1.41 1.41 1ckuA1 ARG 33 H 0.23 -0.01 -0.15 -0.55 8.46 7.97 1ckuA1 ARG 33 HA 0.20 0.12 0.50 -0.75 4.34 4.41 1ckuA1 ARG 33 HB2 0.44 -0.12 0.00 -0.04 1.90 2.18 1ckuA1 ARG 33 HB3 0.44 0.18 0.01 -0.04 1.80 2.39 1ckuA1 ARG 33 HG2 0.44 -0.11 -0.08 -0.04 1.67 1.88 1ckuA1 ARG 33 HG3 0.46 -0.10 -0.05 -0.04 1.67 1.94 1ckuA1 ARG 33 HD2 0.20 -0.00 0.04 -0.04 3.22 3.41 1ckuA1 ARG 33 HD3 0.19 0.06 0.07 -0.04 3.22 3.49 1ckuA1 PRO 34 HA 0.14 0.05 0.46 -0.51 4.44 4.57 1ckuA1 PRO 34 HB2 0.10 -0.02 -0.02 -0.04 2.28 2.30 1ckuA1 PRO 34 HB3 0.09 0.03 0.11 -0.04 2.02 2.21 1ckuA1 PRO 34 HG2 0.12 -0.00 0.10 -0.04 2.03 2.20 1ckuA1 PRO 34 HG3 0.09 0.01 0.10 -0.04 2.03 2.20 1ckuA1 PRO 34 HD2 0.19 0.11 0.24 -0.04 3.68 4.18 1ckuA1 PRO 34 HD3 0.13 0.20 0.27 -0.04 3.65 4.20 1ckuA1 GLY 35 H 0.14 0.13 0.13 -0.55 8.43 8.28 1ckuA1 GLY 35 HA2 0.13 -0.02 0.29 -0.51 4.01 3.90 1ckuA1 GLY 35 HA3 0.24 0.15 0.69 -0.51 4.01 4.58 1ckuA1 LEU 36 H 0.18 0.44 -0.05 -0.55 8.37 8.40 1ckuA1 LEU 36 HA 0.09 0.08 0.48 -0.75 4.35 4.24 1ckuA1 LEU 36 HB2 0.41 0.05 -0.38 -0.04 1.64 1.68 1ckuA1 LEU 36 HB3 -0.04 0.01 -0.24 -0.04 1.64 1.33 1ckuA1 LEU 36 HG 0.02 0.03 -0.04 -0.04 1.64 1.61 1ckuA1 LEU 36 HD13 0.12 -0.01 0.06 -0.04 0.93 1.06 1ckuA1 LEU 36 HD23 0.16 -0.01 -0.18 -0.04 0.89 0.82 1ckuA1 PRO 37 HA -0.03 0.15 0.49 -0.51 4.44 4.54 1ckuA1 PRO 37 HB2 -0.05 -0.06 0.03 -0.04 2.28 2.17 1ckuA1 PRO 37 HB3 -0.04 0.05 0.08 -0.04 2.02 2.07 1ckuA1 PRO 37 HG2 -0.00 0.05 0.06 -0.04 2.03 2.09 1ckuA1 PRO 37 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 1ckuA1 PRO 37 HD2 0.02 0.11 0.16 -0.04 3.68 3.93 1ckuA1 PRO 37 HD3 0.03 0.14 0.12 -0.04 3.65 3.90 1ckuA1 PRO 38 HA -0.23 0.13 0.34 -0.51 4.44 4.16 1ckuA1 PRO 38 HB2 -0.16 -0.08 0.01 -0.04 2.28 2.01 1ckuA1 PRO 38 HB3 -0.17 0.22 0.02 -0.04 2.02 2.04 1ckuA1 PRO 38 HG2 -0.06 0.11 0.17 -0.04 2.03 2.21 1ckuA1 PRO 38 HG3 -0.03 0.15 0.12 -0.04 2.03 2.22 1ckuA1 PRO 38 HD2 -0.07 0.03 0.22 -0.04 3.68 3.82 1ckuA1 PRO 38 HD3 -0.03 0.15 0.25 -0.04 3.65 3.97 1ckuA1 GLU 39 H -0.13 0.10 -0.33 -0.55 8.60 7.69 1ckuA1 GLU 39 HA -0.20 0.10 0.23 -0.75 4.29 3.66 1ckuA1 GLU 39 HB2 -0.11 0.02 0.09 -0.04 2.09 2.05 1ckuA1 GLU 39 HB3 -0.12 -0.02 0.04 -0.04 1.99 1.85 1ckuA1 GLU 39 HG2 -0.08 0.04 -0.21 -0.04 2.34 2.05 1ckuA1 GLU 39 HG3 -0.07 0.01 -0.06 -0.04 2.34 2.18 1ckuA1 GLU 40 H -0.15 0.46 -0.65 -0.55 8.60 7.72 1ckuA1 GLU 40 HA -0.04 0.14 0.80 -0.75 4.29 4.43 1ckuA1 GLU 40 HB2 -0.05 0.14 -0.05 -0.04 2.09 2.09 1ckuA1 GLU 40 HB3 0.02 -0.04 0.06 -0.04 1.99 1.99 1ckuA1 GLU 40 HG2 -0.02 0.02 -0.07 -0.04 2.34 2.23 1ckuA1 GLU 40 HG3 -0.04 -0.11 -0.18 -0.04 2.34 1.97 1ckuA1 GLN 41 H -0.28 0.47 -0.13 -0.55 8.47 7.98 1ckuA1 GLN 41 HA -0.42 0.03 0.38 -0.75 4.36 3.60 1ckuA1 GLN 41 HB2 -0.44 0.05 0.10 -0.04 2.15 1.81 1ckuA1 GLN 41 HB3 -1.79 -0.08 -0.11 -0.04 2.02 -0.00 1ckuA1 GLN 41 HG2 -2.41 -0.04 -0.21 -0.04 2.40 -0.30 1ckuA1 GLN 41 HG3 -0.63 0.09 -0.16 -0.04 2.39 1.65 1ckuA1 GLN 41 HE21 0.02 0.26 -0.07 -0.04 6.97 7.14 1ckuA1 GLN 41 HE22 -0.24 0.18 -0.28 -0.04 7.69 7.32 1ckuA1 HIS 42 H 0.23 0.21 0.21 -0.55 8.41 8.52 1ckuA1 HIS 42 HA 0.30 0.18 0.46 -0.75 4.63 4.81 1ckuA1 HIS 42 HB2 0.12 0.01 0.15 -0.04 3.26 3.51 1ckuA1 HIS 42 HB3 0.06 0.12 0.04 -0.04 3.20 3.37 1ckuA1 HIS 42 HD2 0.03 0.29 -0.28 -0.04 6.97 6.96 1ckuA1 HIS 42 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.70 1ckuA1 CYS 43 H 0.30 0.49 0.08 -0.55 8.50 8.82 1ckuA1 CYS 43 HA 0.25 -0.05 0.28 -0.75 4.58 4.31 1ckuA1 CYS 43 HB2 0.15 0.09 0.06 -0.04 2.97 3.23 1ckuA1 CYS 43 HB3 0.14 -0.03 -0.07 -0.04 2.97 2.96 1ckuA1 ALA 44 H -0.14 0.35 -0.15 -0.55 8.40 7.91 1ckuA1 ALA 44 HA -0.02 0.03 0.32 -0.75 4.34 3.92 1ckuA1 ALA 44 HB3 -0.20 0.01 0.09 -0.04 1.41 1.27 1ckuA1 ASN 45 H -0.07 0.28 -0.27 -0.55 8.53 7.93 1ckuA1 ASN 45 HA 0.02 0.24 0.94 -0.75 4.76 5.20 1ckuA1 ASN 45 HB2 0.19 -0.03 0.21 -0.04 2.88 3.21 1ckuA1 ASN 45 HB3 0.06 0.01 0.02 -0.04 2.79 2.84 1ckuA1 ASN 45 HD21 0.19 0.51 0.11 -0.04 7.03 7.80 1ckuA1 ASN 45 HD22 0.15 -0.06 0.02 -0.04 7.74 7.82 1ckuA1 CYS 46 H 0.05 0.50 -0.20 -0.55 8.50 8.31 1ckuA1 CYS 46 HA -0.64 0.29 0.75 -0.75 4.58 4.23 1ckuA1 CYS 46 HB2 0.10 0.08 0.00 -0.04 2.97 3.11 1ckuA1 CYS 46 HB3 0.04 0.07 0.16 -0.04 2.97 3.20 1ckuA1 GLN 47 H -0.54 0.73 0.21 -0.55 8.47 8.33 1ckuA1 GLN 47 HA -0.25 0.04 0.45 -0.75 4.36 3.84 1ckuA1 GLN 47 HB2 -0.42 0.19 -0.17 -0.04 2.15 1.71 1ckuA1 GLN 47 HB3 -0.74 -0.04 -0.00 -0.04 2.02 1.20 1ckuA1 GLN 47 HG2 -0.47 0.02 -0.03 -0.04 2.40 1.87 1ckuA1 GLN 47 HG3 -0.56 -0.04 -0.20 -0.04 2.39 1.55 1ckuA1 GLN 47 HE21 -0.13 -0.00 0.06 -0.04 6.97 6.85 1ckuA1 GLN 47 HE22 -0.21 -0.04 0.01 -0.04 7.69 7.42 1ckuA1 PHE 48 H -0.13 0.03 -0.26 -0.55 8.34 7.42 1ckuA1 PHE 48 HA -0.06 0.17 0.44 -0.75 4.62 4.41 1ckuA1 PHE 48 HB2 -0.06 0.01 -0.04 -0.04 3.15 3.02 1ckuA1 PHE 48 HB3 -0.03 -0.26 0.07 -0.04 3.06 2.81 1ckuA1 PHE 48 HD2 -0.11 -0.05 -0.06 -0.04 7.28 7.02 1ckuA1 PHE 48 HE2 -0.10 0.21 -0.04 -0.04 7.38 7.41 1ckuA1 PHE 48 HZ -0.08 0.04 -0.04 -0.04 7.32 7.20 1ckuA1 MET 49 H 0.02 0.33 -0.38 -0.55 8.47 7.89 1ckuA1 MET 49 HA 0.08 0.13 0.53 -0.75 4.52 4.51 1ckuA1 MET 49 HB2 0.06 -0.01 0.11 -0.04 2.15 2.26 1ckuA1 MET 49 HB3 0.01 0.15 0.08 -0.04 2.03 2.24 1ckuA1 MET 49 HG2 0.06 0.10 -0.06 -0.04 2.63 2.69 1ckuA1 MET 49 HG3 0.05 -0.03 -0.19 -0.04 2.56 2.35 1ckuA1 MET 49 HE3 0.01 0.03 -0.03 -0.04 2.10 2.07 1ckuA1 GLN 50 H 0.06 0.62 0.00 -0.55 8.47 8.61 1ckuA1 GLN 50 HA 0.02 0.19 0.84 -0.75 4.36 4.66 1ckuA1 GLN 50 HB2 0.05 -0.13 0.01 -0.04 2.15 2.04 1ckuA1 GLN 50 HB3 0.03 -0.04 -0.00 -0.04 2.02 1.97 1ckuA1 GLN 50 HG2 0.03 0.10 -0.14 -0.04 2.40 2.34 1ckuA1 GLN 50 HG3 0.06 0.14 -0.44 -0.04 2.39 2.11 1ckuA1 GLN 50 HE21 0.04 0.04 -0.17 -0.04 6.97 6.83 1ckuA1 GLN 50 HE22 0.06 -0.14 -0.39 -0.04 7.69 7.18 1ckuA1 ALA 51 H 0.02 0.29 0.05 -0.55 8.40 8.21 1ckuA1 ALA 51 HA 0.04 0.08 0.37 -0.75 4.34 4.08 1ckuA1 ALA 51 HB3 0.02 0.04 0.05 -0.04 1.41 1.47 1ckuA1 ASP 52 H 0.02 0.02 -0.32 -0.55 8.40 7.58 1ckuA1 ASP 52 HA 0.02 0.25 0.76 -0.75 4.63 4.91 1ckuA1 ASP 52 HB2 0.01 0.02 0.13 -0.04 2.71 2.83 1ckuA1 ASP 52 HB3 0.01 0.01 -0.02 -0.04 2.70 2.66 1ckuA1 ALA 53 H 0.04 0.24 -0.30 -0.55 8.40 7.83 1ckuA1 ALA 53 HA 0.03 -0.00 0.44 -0.75 4.34 4.05 1ckuA1 ALA 53 HB3 0.04 0.00 0.08 -0.04 1.41 1.50 1ckuA1 ALA 54 H 0.02 0.07 0.16 -0.55 8.40 8.10 1ckuA1 ALA 54 HA 0.02 0.08 0.50 -0.75 4.34 4.18 1ckuA1 ALA 54 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 1ckuA1 GLY 55 H 0.02 0.14 0.16 -0.55 8.43 8.21 1ckuA1 GLY 55 HA2 0.01 -0.01 0.32 -0.51 4.01 3.83 1ckuA1 GLY 55 HA3 0.00 0.02 0.34 -0.51 4.01 3.87 1ckuA1 ALA 56 H 0.04 0.35 -0.45 -0.55 8.40 7.80 1ckuA1 ALA 56 HA 0.12 0.08 0.34 -0.75 4.34 4.13 1ckuA1 ALA 56 HB3 0.07 -0.02 0.10 -0.04 1.41 1.52 1ckuA1 THR 57 H 0.17 0.55 0.41 -0.55 8.28 8.87 1ckuA1 THR 57 HA 0.08 0.19 0.70 -0.75 4.39 4.61 1ckuA1 THR 57 HB 0.12 -0.08 0.25 -0.04 4.32 4.57 1ckuA1 THR 57 HG23 0.14 0.08 -0.09 -0.04 1.22 1.31 1ckuA1 ASP 58 H 0.05 0.17 0.16 -0.55 8.40 8.23 1ckuA1 ASP 58 HA 0.02 0.19 0.57 -0.75 4.63 4.66 1ckuA1 ASP 58 HB2 0.02 -0.03 0.13 -0.04 2.71 2.79 1ckuA1 ASP 58 HB3 0.01 0.03 0.09 -0.04 2.70 2.79 1ckuA1 GLU 59 H -0.00 -0.01 -0.16 -0.55 8.60 7.88 1ckuA1 GLU 59 HA -0.20 0.14 0.92 -0.75 4.29 4.40 1ckuA1 GLU 59 HB2 -0.16 0.02 0.04 -0.04 2.09 1.95 1ckuA1 GLU 59 HB3 -0.22 0.01 0.06 -0.04 1.99 1.80 1ckuA1 GLU 59 HG2 -1.73 0.01 -0.18 -0.04 2.34 0.40 1ckuA1 GLU 59 HG3 -0.58 -0.08 0.14 -0.04 2.34 1.78 1ckuA1 TRP 60 H 0.15 0.07 -0.02 -0.55 7.97 7.63 1ckuA1 TRP 60 HA 0.03 0.36 0.92 -0.75 4.62 5.17 1ckuA1 TRP 60 HB2 0.01 -0.03 0.16 -0.04 3.23 3.33 1ckuA1 TRP 60 HB3 0.01 0.06 -0.04 -0.04 3.23 3.22 1ckuA1 TRP 60 HD1 0.01 -0.02 0.01 -0.04 7.22 7.18 1ckuA1 TRP 60 HE1 0.01 0.03 -0.02 -0.04 10.20 10.18 1ckuA1 TRP 60 HE3 0.01 0.15 -0.50 -0.04 7.59 7.21 1ckuA1 TRP 60 HZ2 0.02 0.00 -0.02 -0.04 7.44 7.40 1ckuA1 TRP 60 HZ3 0.04 -0.04 -0.08 -0.04 7.13 7.01 1ckuA1 TRP 60 HH2 0.03 0.00 -0.03 -0.04 7.19 7.15 1ckuA1 LYS 61 H 0.19 0.57 0.26 -0.55 8.42 8.89 1ckuA1 LYS 61 HA 0.11 0.18 0.85 -0.75 4.32 4.70 1ckuA1 LYS 61 HB2 0.07 -0.04 -0.11 -0.04 1.87 1.74 1ckuA1 LYS 61 HB3 0.06 -0.00 -0.01 -0.04 1.79 1.80 1ckuA1 LYS 61 HG2 0.08 0.22 -0.06 -0.04 1.46 1.65 1ckuA1 LYS 61 HG3 0.05 -0.13 -0.57 -0.04 1.46 0.78 1ckuA1 LYS 61 HD2 0.03 -0.04 -0.10 -0.04 1.69 1.54 1ckuA1 LYS 61 HD3 0.04 -0.03 0.03 -0.04 1.68 1.68 1ckuA1 LYS 61 HE2 0.02 -0.00 -0.13 -0.04 2.99 2.84 1ckuA1 LYS 61 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 1ckuA1 GLY 62 H 0.07 0.48 0.27 -0.55 8.43 8.70 1ckuA1 GLY 62 HA2 0.07 0.27 0.70 -0.51 4.01 4.54 1ckuA1 GLY 62 HA3 0.06 0.01 0.43 -0.51 4.01 4.00 1ckuA1 CYS 63 H 0.09 0.39 0.17 -0.55 8.50 8.60 1ckuA1 CYS 63 HA 0.11 0.32 0.60 -0.75 4.58 4.85 1ckuA1 CYS 63 HB2 0.13 0.08 -0.15 -0.04 2.97 2.98 1ckuA1 CYS 63 HB3 0.22 -0.00 -0.06 -0.04 2.97 3.09 1ckuA1 GLN 64 H 0.13 0.65 0.17 -0.55 8.47 8.87 1ckuA1 GLN 64 HA 0.04 0.05 0.29 -0.75 4.36 3.99 1ckuA1 GLN 64 HB2 0.23 -0.04 0.08 -0.04 2.15 2.38 1ckuA1 GLN 64 HB3 0.08 0.02 0.04 -0.04 2.02 2.11 1ckuA1 GLN 64 HG2 0.07 -0.05 0.00 -0.04 2.40 2.38 1ckuA1 GLN 64 HG3 0.12 0.22 0.05 -0.04 2.39 2.74 1ckuA1 GLN 64 HE21 0.05 0.01 -0.01 -0.04 6.97 6.97 1ckuA1 GLN 64 HE22 0.05 -0.04 0.00 -0.04 7.69 7.67 1ckuA1 LEU 65 H -0.07 0.01 -0.39 -0.55 8.37 7.38 1ckuA1 LEU 65 HA -0.25 0.20 0.61 -0.75 4.35 4.16 1ckuA1 LEU 65 HB2 -0.32 -0.05 -0.12 -0.04 1.64 1.11 1ckuA1 LEU 65 HB3 -0.49 0.03 0.04 -0.04 1.64 1.17 1ckuA1 LEU 65 HG -0.71 -0.08 -0.07 -0.04 1.64 0.74 1ckuA1 LEU 65 HD13 -0.56 0.01 -0.07 -0.04 0.93 0.27 1ckuA1 LEU 65 HD23 -0.52 0.03 -0.14 -0.04 0.89 0.22 1ckuA1 PHE 66 H 0.09 0.36 -0.49 -0.55 8.34 7.75 1ckuA1 PHE 66 HA -0.08 0.18 0.75 -0.75 4.62 4.72 1ckuA1 PHE 66 HB2 -0.08 -0.04 -0.00 -0.04 3.15 2.99 1ckuA1 PHE 66 HB3 -0.08 0.00 0.00 -0.04 3.06 2.95 1ckuA1 PHE 66 HD2 -0.12 -0.03 -0.17 -0.04 7.28 6.92 1ckuA1 PHE 66 HE2 -0.15 -0.11 -0.17 -0.04 7.38 6.91 1ckuA1 PHE 66 HZ -0.18 -0.01 -0.22 -0.04 7.32 6.88 1ckuA1 PRO 67 HA 0.03 -0.01 0.43 -0.51 4.44 4.39 1ckuA1 PRO 67 HB2 -0.00 0.01 -0.03 -0.04 2.28 2.22 1ckuA1 PRO 67 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 1ckuA1 PRO 67 HG2 -0.04 0.00 0.03 -0.04 2.03 1.98 1ckuA1 PRO 67 HG3 -0.04 0.10 0.04 -0.04 2.03 2.09 1ckuA1 PRO 67 HD2 -0.08 0.10 -0.08 -0.04 3.68 3.58 1ckuA1 PRO 67 HD3 -0.08 0.20 -0.40 -0.04 3.65 3.33 1ckuA1 GLY 68 H 0.02 0.09 0.21 -0.55 8.43 8.21 1ckuA1 GLY 68 HA2 0.01 -0.03 0.37 -0.51 4.01 3.84 1ckuA1 GLY 68 HA3 0.01 0.09 0.51 -0.51 4.01 4.11 1ckuA1 LYS 69 H 0.05 0.42 -0.15 -0.55 8.42 8.18 1ckuA1 LYS 69 HA -0.02 0.21 0.93 -0.75 4.32 4.69 1ckuA1 LYS 69 HB2 0.06 -0.02 -0.08 -0.04 1.87 1.79 1ckuA1 LYS 69 HB3 -0.05 0.03 0.07 -0.04 1.79 1.79 1ckuA1 LYS 69 HG2 -0.01 0.07 -0.15 -0.04 1.46 1.33 1ckuA1 LYS 69 HG3 0.04 0.08 -0.41 -0.04 1.46 1.13 1ckuA1 LYS 69 HD2 0.17 -0.07 -0.10 -0.04 1.69 1.64 1ckuA1 LYS 69 HD3 0.01 -0.04 -0.10 -0.04 1.68 1.50 1ckuA1 LYS 69 HE2 0.02 0.07 -0.08 -0.04 2.99 2.96 1ckuA1 LYS 69 HE3 0.06 -0.05 -0.04 -0.04 2.99 2.91 1ckuA1 LEU 70 H -0.06 0.60 0.22 -0.55 8.37 8.58 1ckuA1 LEU 70 HA 0.07 0.23 0.89 -0.75 4.35 4.78 1ckuA1 LEU 70 HB2 -0.03 -0.10 -0.10 -0.04 1.64 1.37 1ckuA1 LEU 70 HB3 0.25 0.00 -0.14 -0.04 1.64 1.71 1ckuA1 LEU 70 HG 0.00 -0.05 -0.57 -0.04 1.64 0.98 1ckuA1 LEU 70 HD13 0.01 -0.02 -0.27 -0.04 0.93 0.61 1ckuA1 LEU 70 HD23 0.08 0.06 -0.44 -0.04 0.89 0.55 1ckuA1 ILE 71 H 0.08 0.51 0.20 -0.55 8.25 8.50 1ckuA1 ILE 71 HA 0.08 0.09 0.86 -0.75 4.18 4.46 1ckuA1 ILE 71 HB 0.14 -0.01 0.04 -0.04 1.89 2.02 1ckuA1 ILE 71 HG12 0.08 -0.06 -0.19 -0.04 1.49 1.28 1ckuA1 ILE 71 HG13 0.05 0.08 -0.24 -0.04 1.21 1.06 1ckuA1 ILE 71 HG23 -0.62 -0.01 -0.13 -0.04 0.93 0.13 1ckuA1 ILE 71 HD13 0.11 -0.00 -0.38 -0.04 0.88 0.57 1ckuA1 ASN 72 H 0.26 0.11 0.20 -0.55 8.53 8.55 1ckuA1 ASN 72 HA -0.51 0.35 0.91 -0.75 4.76 4.76 1ckuA1 ASN 72 HB2 -0.25 0.01 0.16 -0.04 2.88 2.76 1ckuA1 ASN 72 HB3 -0.08 0.00 0.21 -0.04 2.79 2.87 1ckuA1 ASN 72 HD21 -0.74 -0.00 0.03 -0.04 7.03 6.28 1ckuA1 ASN 72 HD22 -1.50 -0.01 0.02 -0.04 7.74 6.20 1ckuA1 VAL 73 H -0.20 0.74 0.32 -0.55 8.24 8.54 1ckuA1 VAL 73 HA 0.05 0.02 0.24 -0.75 4.13 3.69 1ckuA1 VAL 73 HB 0.05 -0.04 0.09 -0.04 2.12 2.17 1ckuA1 VAL 73 HG13 -0.01 0.06 -0.17 -0.04 0.97 0.80 1ckuA1 VAL 73 HG23 -0.07 0.05 0.09 -0.04 0.95 0.99 1ckuA1 ASN 74 H -0.08 0.08 -0.27 -0.55 8.53 7.72 1ckuA1 ASN 74 HA 0.15 0.17 0.86 -0.75 4.76 5.19 1ckuA1 ASN 74 HB2 -0.10 0.03 0.14 -0.04 2.88 2.91 1ckuA1 ASN 74 HB3 -0.08 -0.08 0.25 -0.04 2.79 2.84 1ckuA1 ASN 74 HD21 -0.07 0.03 0.02 -0.04 7.03 6.97 1ckuA1 ASN 74 HD22 -0.10 -0.01 0.06 -0.04 7.74 7.65 1ckuA1 GLY 75 H 0.10 0.48 -0.24 -0.55 8.43 8.23 1ckuA1 GLY 75 HA2 -0.03 0.11 0.35 -0.51 4.01 3.93 1ckuA1 GLY 75 HA3 0.07 -0.04 0.37 -0.51 4.01 3.89 1ckuA1 TRP 76 H 0.01 0.49 0.27 -0.55 7.97 8.19 1ckuA1 TRP 76 HA 0.20 0.02 0.45 -0.75 4.62 4.54 1ckuA1 TRP 76 HB2 0.00 0.20 -0.05 -0.04 3.23 3.34 1ckuA1 TRP 76 HB3 -0.03 -0.07 0.00 -0.04 3.23 3.09 1ckuA1 TRP 76 HD1 -0.25 0.04 -0.32 -0.04 7.22 6.65 1ckuA1 TRP 76 HE1 -0.24 0.03 -0.06 -0.04 10.20 9.89 1ckuA1 TRP 76 HE3 0.02 0.01 -0.33 -0.04 7.59 7.25 1ckuA1 TRP 76 HZ2 0.05 0.04 -0.10 -0.04 7.44 7.39 1ckuA1 TRP 76 HZ3 0.04 0.07 -0.09 -0.04 7.13 7.12 1ckuA1 TRP 76 HH2 0.05 0.06 -0.19 -0.04 7.19 7.07 1ckuA1 CYS 77 H -0.64 0.23 0.13 -0.55 8.50 7.68 1ckuA1 CYS 77 HA -0.21 0.39 0.28 -0.75 4.58 4.28 1ckuA1 CYS 77 HB2 0.04 0.20 -0.14 -0.04 2.97 3.03 1ckuA1 CYS 77 HB3 0.27 -0.06 -0.20 -0.04 2.97 2.93 1ckuA1 ALA 78 H -0.31 0.83 0.22 -0.55 8.40 8.60 1ckuA1 ALA 78 HA -0.59 0.06 0.31 -0.75 4.34 3.37 1ckuA1 ALA 78 HB3 0.07 0.03 0.10 -0.04 1.41 1.57 1ckuA1 SER 79 H -0.25 -0.04 -0.52 -0.55 8.46 7.10 1ckuA1 SER 79 HA -0.02 0.26 0.78 -0.75 4.49 4.75 1ckuA1 SER 79 HB2 -0.21 -0.10 -0.08 -0.04 3.95 3.52 1ckuA1 SER 79 HB3 -0.20 0.01 0.07 -0.04 3.93 3.77 1ckuA1 TRP 80 H -0.16 0.37 -0.18 -0.55 7.97 7.44 1ckuA1 TRP 80 HA 0.01 -0.15 0.27 -0.75 4.62 3.99 1ckuA1 TRP 80 HB2 -0.59 -0.01 0.08 -0.04 3.23 2.68 1ckuA1 TRP 80 HB3 -0.01 0.05 -0.03 -0.04 3.23 3.20 1ckuA1 TRP 80 HD1 0.05 -0.11 -0.24 -0.04 7.22 6.88 1ckuA1 TRP 80 HE1 0.06 0.12 -0.19 -0.04 10.20 10.15 1ckuA1 TRP 80 HE3 0.14 0.04 -0.46 -0.04 7.59 7.27 1ckuA1 TRP 80 HZ2 0.05 0.05 -0.16 -0.04 7.44 7.35 1ckuA1 TRP 80 HZ3 0.08 0.19 -0.28 -0.04 7.13 7.09 1ckuA1 TRP 80 HH2 0.06 0.02 -0.25 -0.04 7.19 6.98 1ckuA1 THR 81 H -0.88 0.08 0.25 -0.55 8.28 7.18 1ckuA1 THR 81 HA -0.54 0.21 0.54 -0.75 4.39 3.85 1ckuA1 THR 81 HB -0.10 0.19 -0.19 -0.04 4.32 4.17 1ckuA1 THR 81 HG23 -0.45 -0.02 -0.08 -0.04 1.22 0.62 1ckuA1 LEU 82 H -0.55 0.21 0.12 -0.55 8.37 7.60 1ckuA1 LEU 82 HA -0.70 0.17 0.35 -0.75 4.35 3.41 1ckuA1 LEU 82 HB2 0.09 0.00 0.03 -0.04 1.64 1.73 1ckuA1 LEU 82 HB3 -0.10 -0.05 0.08 -0.04 1.64 1.53 1ckuA1 LEU 82 HG -0.03 0.23 -0.17 -0.04 1.64 1.63 1ckuA1 LEU 82 HD13 0.24 0.02 0.06 -0.04 0.93 1.21 1ckuA1 LEU 82 HD23 0.08 0.01 0.01 -0.04 0.89 0.95 1ckuA1 LYS 83 H -0.21 0.57 0.23 -0.55 8.42 8.45 1ckuA1 LYS 83 HA -0.22 -0.05 0.43 -0.75 4.32 3.72 1ckuA1 LYS 83 HB2 -0.12 0.05 -0.44 -0.04 1.87 1.31 1ckuA1 LYS 83 HB3 -0.06 -0.01 0.02 -0.04 1.79 1.69 1ckuA1 LYS 83 HG2 -0.07 -0.04 -0.25 -0.04 1.46 1.06 1ckuA1 LYS 83 HG3 -0.10 0.01 -0.03 -0.04 1.46 1.30 1ckuA1 LYS 83 HD2 -0.05 0.10 -0.07 -0.04 1.69 1.63 1ckuA1 LYS 83 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.54 1ckuA1 LYS 83 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.85 1ckuA1 LYS 83 HE3 -0.04 -0.04 -0.08 -0.04 2.99 2.79 1ckuA1 ALA 84 H -0.14 0.21 0.23 -0.55 8.40 8.15 1ckuA1 ALA 84 HA -0.06 0.05 0.66 -0.75 4.34 4.24 1ckuA1 ALA 84 HB3 -0.08 0.03 -0.16 -0.04 1.41 1.16 1ckuA1 GLY 85 H -0.04 0.30 0.06 -0.55 8.43 8.20 1ckuA1 GLY 85 HA2 -0.04 0.06 0.18 -0.51 4.01 3.70 1ckuA1 GLY 85 HA3 -0.05 0.20 0.53 -0.51 4.01 4.17