============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 5 1.000 -9.084 6.167 -17.586 -99.200 -91.000 TYR 8 0.840 -3.229 11.500 -11.708 -99.200 -91.000 TYR 13 0.840 -10.386 3.436 -10.737 -99.200 -91.000 TYR 19 0.840 -8.615 4.366 -8.059 -99.200 -91.000 TRP 28 1.040 -1.493 10.157 -2.848 -99.200 -91.000 TRP6 28 1.020 -2.653 12.115 -2.265 -99.200 -91.000 HIS 49 0.900 4.276 4.454 0.967 -99.200 -91.000 TYR 55 0.840 6.761 -2.015 5.375 -99.200 -91.000 TRP 61 1.040 10.363 -1.182 8.584 -99.200 -91.000 TRP6 61 1.020 8.711 0.058 9.723 -99.200 -91.000 HIS 65 0.900 20.984 1.694 12.827 -99.200 -91.000 TYR 70 0.840 22.621 -1.581 16.623 -99.200 -91.000 TRP 84 1.040 8.987 6.125 10.975 -99.200 -91.000 TRP6 84 1.020 7.504 6.391 9.159 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ckuA7 GLU 63 HA 0.01 -0.02 0.21 -0.75 4.29 3.74 2ckuA7 GLU 63 HB2 0.01 0.02 0.07 -0.04 2.09 2.15 2ckuA7 GLU 63 HB3 0.01 -0.08 0.05 -0.04 1.99 1.94 2ckuA7 GLU 63 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 2ckuA7 GLU 63 HG3 0.01 0.00 0.00 -0.04 2.34 2.31 2ckuA7 GLU 64 H 0.02 0.13 0.12 -0.55 8.60 8.33 2ckuA7 GLU 64 HA 0.02 0.14 0.65 -0.75 4.29 4.35 2ckuA7 GLU 64 HB2 0.03 -0.04 0.05 -0.04 2.09 2.09 2ckuA7 GLU 64 HB3 0.02 -0.02 0.06 -0.04 1.99 2.01 2ckuA7 GLU 64 HG2 0.01 0.05 -0.04 -0.04 2.34 2.33 2ckuA7 GLU 64 HG3 0.01 0.03 0.00 -0.04 2.34 2.34 2ckuA7 THR 65 H 0.02 0.17 0.16 -0.55 8.28 8.08 2ckuA7 THR 65 HA 0.05 0.29 0.86 -0.75 4.39 4.84 2ckuA7 THR 65 HB 0.01 -0.05 -0.15 -0.04 4.32 4.08 2ckuA7 THR 65 HG23 0.00 0.04 -0.25 -0.04 1.22 0.98 2ckuA7 CYS 66 H 0.10 0.87 0.32 -0.55 8.50 9.24 2ckuA7 CYS 66 HA 0.11 0.14 0.88 -0.75 4.58 4.95 2ckuA7 CYS 66 HB2 0.25 0.07 0.06 -0.04 2.97 3.31 2ckuA7 CYS 66 HB3 0.17 0.07 -0.20 -0.04 2.97 2.96 2ckuA7 PHE 67 H 0.17 0.31 0.14 -0.55 8.34 8.41 2ckuA7 PHE 67 HA -0.13 0.24 0.99 -0.75 4.62 4.97 2ckuA7 PHE 67 HB2 -0.07 0.00 -0.15 -0.04 3.15 2.89 2ckuA7 PHE 67 HB3 -0.02 0.04 0.07 -0.04 3.06 3.11 2ckuA7 PHE 67 HD2 -0.09 -0.02 -0.35 -0.04 7.28 6.78 2ckuA7 PHE 67 HE2 -0.04 0.13 -0.39 -0.04 7.38 7.03 2ckuA7 PHE 67 HZ -0.02 0.08 -0.14 -0.04 7.32 7.20 2ckuA7 ASP 68 H -0.52 0.50 0.10 -0.55 8.40 7.94 2ckuA7 ASP 68 HA -0.24 0.20 0.89 -0.75 4.63 4.73 2ckuA7 ASP 68 HB2 0.18 0.09 -0.05 -0.04 2.71 2.89 2ckuA7 ASP 68 HB3 -0.00 -0.05 0.20 -0.04 2.70 2.81 2ckuA7 LYS 69 H -0.22 0.32 0.06 -0.55 8.42 8.02 2ckuA7 LYS 69 HA -0.12 0.09 0.25 -0.75 4.32 3.78 2ckuA7 LYS 69 HB2 0.19 0.06 0.05 -0.04 1.87 2.13 2ckuA7 LYS 69 HB3 0.27 0.03 0.06 -0.04 1.79 2.11 2ckuA7 LYS 69 HG2 0.05 -0.07 0.06 -0.04 1.46 1.46 2ckuA7 LYS 69 HG3 0.31 0.05 -0.21 -0.04 1.46 1.56 2ckuA7 LYS 69 HD2 0.16 0.00 -0.02 -0.04 1.69 1.79 2ckuA7 LYS 69 HD3 0.14 0.02 -0.01 -0.04 1.68 1.78 2ckuA7 LYS 69 HE2 0.14 0.01 0.03 -0.04 2.99 3.13 2ckuA7 LYS 69 HE3 0.06 -0.00 0.04 -0.04 2.99 3.05 2ckuA7 TYR 70 H 0.04 -0.09 -0.68 -0.55 8.29 7.01 2ckuA7 TYR 70 HA -0.04 0.11 0.37 -0.75 4.56 4.25 2ckuA7 TYR 70 HB2 -0.03 -0.11 -0.01 -0.04 3.06 2.86 2ckuA7 TYR 70 HB3 -0.04 0.09 -0.08 -0.04 2.98 2.90 2ckuA7 TYR 70 HD2 -0.10 -0.04 -0.16 -0.04 7.15 6.81 2ckuA7 TYR 70 HE2 -0.14 0.01 -0.05 -0.04 6.85 6.63 2ckuA7 THR 71 H 0.03 0.07 -0.10 -0.55 8.28 7.73 2ckuA7 THR 71 HA 0.06 0.18 0.71 -0.75 4.39 4.58 2ckuA7 THR 71 HB 0.07 0.06 0.06 -0.04 4.32 4.46 2ckuA7 THR 71 HG23 0.20 -0.02 -0.03 -0.04 1.22 1.33 2ckuA7 GLY 72 H -0.24 0.38 0.19 -0.55 8.43 8.22 2ckuA7 GLY 72 HA2 0.07 0.22 0.80 -0.51 4.01 4.59 2ckuA7 GLY 72 HA3 0.08 -0.02 0.18 -0.51 4.01 3.74 2ckuA7 ASN 73 H -0.24 0.01 0.11 -0.55 8.53 7.87 2ckuA7 ASN 73 HA -0.04 0.21 0.90 -0.75 4.76 5.08 2ckuA7 ASN 73 HB2 -0.14 -0.06 -0.02 -0.04 2.88 2.62 2ckuA7 ASN 73 HB3 -0.37 0.14 -0.05 -0.04 2.79 2.47 2ckuA7 ASN 73 HD21 -0.02 -0.04 -0.30 -0.04 7.03 6.63 2ckuA7 ASN 73 HD22 -0.01 0.01 -0.09 -0.04 7.74 7.61 2ckuA7 THR 74 H -0.22 0.14 0.13 -0.55 8.28 7.78 2ckuA7 THR 74 HA -0.40 0.23 0.85 -0.75 4.39 4.32 2ckuA7 THR 74 HB -0.11 0.01 -0.13 -0.04 4.32 4.05 2ckuA7 THR 74 HG23 0.03 -0.04 -0.27 -0.04 1.22 0.90 2ckuA7 TYR 75 H -0.12 0.53 0.32 -0.55 8.29 8.46 2ckuA7 TYR 75 HA -0.02 0.13 0.82 -0.75 4.56 4.74 2ckuA7 TYR 75 HB2 0.04 -0.11 0.01 -0.04 3.06 2.96 2ckuA7 TYR 75 HB3 0.05 0.10 -0.04 -0.04 2.98 3.05 2ckuA7 TYR 75 HD2 -0.15 0.01 -0.20 -0.04 7.15 6.77 2ckuA7 TYR 75 HE2 -0.55 -0.13 -0.09 -0.04 6.85 6.04 2ckuA7 ARG 76 H 0.10 0.14 0.11 -0.55 8.46 8.25 2ckuA7 ARG 76 HA 0.06 0.20 0.64 -0.75 4.34 4.48 2ckuA7 ARG 76 HB2 0.04 -0.08 0.10 -0.04 1.90 1.92 2ckuA7 ARG 76 HB3 0.05 0.15 -0.05 -0.04 1.80 1.90 2ckuA7 ARG 76 HG2 0.03 0.13 -0.03 -0.04 1.67 1.76 2ckuA7 ARG 76 HG3 0.03 -0.03 -0.12 -0.04 1.67 1.50 2ckuA7 ARG 76 HD2 0.01 -0.07 -0.06 -0.04 3.22 3.06 2ckuA7 ARG 76 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 2ckuA7 VAL 77 H 0.05 0.47 0.20 -0.55 8.24 8.40 2ckuA7 VAL 77 HA 0.06 -0.04 0.28 -0.75 4.13 3.67 2ckuA7 VAL 77 HB 0.03 0.04 0.05 -0.04 2.12 2.19 2ckuA7 VAL 77 HG13 0.03 -0.03 -0.25 -0.04 0.97 0.67 2ckuA7 VAL 77 HG23 0.03 -0.00 0.02 -0.04 0.95 0.96 2ckuA7 GLY 78 H 0.04 0.79 0.37 -0.55 8.43 9.08 2ckuA7 GLY 78 HA2 0.03 0.09 0.53 -0.51 4.01 4.15 2ckuA7 GLY 78 HA3 0.02 -0.03 0.32 -0.51 4.01 3.82 2ckuA7 ASP 79 H 0.08 0.16 0.02 -0.55 8.40 8.11 2ckuA7 ASP 79 HA 0.06 0.16 0.95 -0.75 4.63 5.04 2ckuA7 ASP 79 HB2 0.11 0.26 -0.01 -0.04 2.71 3.03 2ckuA7 ASP 79 HB3 0.19 -0.11 0.01 -0.04 2.70 2.75 2ckuA7 THR 80 H 0.05 0.18 0.18 -0.55 8.28 8.14 2ckuA7 THR 80 HA -0.06 0.28 1.15 -0.75 4.39 5.01 2ckuA7 THR 80 HB -0.10 0.14 0.11 -0.04 4.32 4.43 2ckuA7 THR 80 HG23 -0.03 -0.03 -0.13 -0.04 1.22 1.00 2ckuA7 TYR 81 H -0.43 0.59 0.32 -0.55 8.29 8.21 2ckuA7 TYR 81 HA -0.03 0.16 0.69 -0.75 4.56 4.62 2ckuA7 TYR 81 HB2 -0.02 -0.05 0.11 -0.04 3.06 3.06 2ckuA7 TYR 81 HB3 -0.05 0.09 -0.19 -0.04 2.98 2.79 2ckuA7 TYR 81 HD2 -0.34 0.10 -0.35 -0.04 7.15 6.51 2ckuA7 TYR 81 HE2 -0.52 -0.02 -0.25 -0.04 6.85 6.02 2ckuA7 GLU 82 H 0.19 0.20 0.16 -0.55 8.60 8.60 2ckuA7 GLU 82 HA -0.05 0.44 1.19 -0.75 4.29 5.12 2ckuA7 GLU 82 HB2 0.05 -0.02 0.06 -0.04 2.09 2.14 2ckuA7 GLU 82 HB3 0.02 0.02 0.00 -0.04 1.99 1.99 2ckuA7 GLU 82 HG2 -0.01 0.00 -0.11 -0.04 2.34 2.18 2ckuA7 GLU 82 HG3 -0.01 0.02 -0.42 -0.04 2.34 1.88 2ckuA7 ARG 83 H 0.07 0.51 0.22 -0.55 8.46 8.70 2ckuA7 ARG 83 HA 0.13 0.26 0.85 -0.75 4.34 4.83 2ckuA7 ARG 83 HB2 0.18 -0.05 -0.22 -0.04 1.90 1.78 2ckuA7 ARG 83 HB3 0.07 -0.06 -0.11 -0.04 1.80 1.66 2ckuA7 ARG 83 HG2 0.17 0.08 -0.11 -0.04 1.67 1.77 2ckuA7 ARG 83 HG3 0.22 -0.14 -0.15 -0.04 1.67 1.56 2ckuA7 ARG 83 HD2 0.22 -0.11 -0.32 -0.04 3.22 2.97 2ckuA7 ARG 83 HD3 0.07 0.00 -0.87 -0.04 3.22 2.38 2ckuA7 PRO 84 HA 0.15 0.26 0.80 -0.51 4.44 5.15 2ckuA7 PRO 84 HB2 0.05 -0.04 0.03 -0.04 2.28 2.28 2ckuA7 PRO 84 HB3 0.08 0.01 0.04 -0.04 2.02 2.11 2ckuA7 PRO 84 HG2 0.03 0.04 0.13 -0.04 2.03 2.19 2ckuA7 PRO 84 HG3 0.05 0.06 0.06 -0.04 2.03 2.16 2ckuA7 PRO 84 HD2 0.07 0.11 0.13 -0.04 3.68 3.95 2ckuA7 PRO 84 HD3 0.08 0.18 0.16 -0.04 3.65 4.03 2ckuA7 LYS 85 H 0.23 0.34 0.01 -0.55 8.42 8.46 2ckuA7 LYS 85 HA -0.15 0.13 0.88 -0.75 4.32 4.43 2ckuA7 LYS 85 HB2 -1.01 -0.00 -0.11 -0.04 1.87 0.71 2ckuA7 LYS 85 HB3 -0.66 0.04 -0.07 -0.04 1.79 1.05 2ckuA7 LYS 85 HG2 -0.23 0.03 -0.13 -0.04 1.46 1.09 2ckuA7 LYS 85 HG3 -0.76 -0.03 -0.12 -0.04 1.46 0.51 2ckuA7 LYS 85 HD2 -0.24 -0.00 -0.08 -0.04 1.69 1.33 2ckuA7 LYS 85 HD3 -0.21 -0.01 -0.05 -0.04 1.68 1.38 2ckuA7 LYS 85 HE2 -0.48 -0.01 -0.07 -0.04 2.99 2.38 2ckuA7 LYS 85 HE3 -0.48 0.02 -0.13 -0.04 2.99 2.36 2ckuA7 ASP 86 H -0.07 0.18 0.05 -0.55 8.40 8.01 2ckuA7 ASP 86 HA -0.00 0.00 0.34 -0.75 4.63 4.21 2ckuA7 ASP 86 HB2 -0.02 -0.04 -0.10 -0.04 2.71 2.51 2ckuA7 ASP 86 HB3 0.09 0.15 0.06 -0.04 2.70 2.96 2ckuA7 SER 87 H 0.03 0.08 -0.05 -0.55 8.46 7.98 2ckuA7 SER 87 HA 0.05 -0.00 0.23 -0.75 4.49 4.02 2ckuA7 SER 87 HB2 0.03 -0.06 -0.04 -0.04 3.95 3.84 2ckuA7 SER 87 HB3 0.06 0.15 0.00 -0.04 3.93 4.10 2ckuA7 MET 88 H 0.16 0.03 -0.51 -0.55 8.47 7.60 2ckuA7 MET 88 HA 0.37 0.10 0.51 -0.75 4.52 4.74 2ckuA7 MET 88 HB2 0.24 0.23 -0.28 -0.04 2.15 2.30 2ckuA7 MET 88 HB3 0.47 0.05 -0.10 -0.04 2.03 2.41 2ckuA7 MET 88 HG2 -0.03 -0.01 0.09 -0.04 2.63 2.64 2ckuA7 MET 88 HG3 0.23 -0.02 0.20 -0.04 2.56 2.93 2ckuA7 MET 88 HE3 0.12 -0.01 0.01 -0.04 2.10 2.18 2ckuA7 ILE 89 H -0.09 0.24 0.14 -0.55 8.25 7.98 2ckuA7 ILE 89 HA 0.16 0.14 0.87 -0.75 4.18 4.60 2ckuA7 ILE 89 HB -0.44 -0.01 0.04 -0.04 1.89 1.44 2ckuA7 ILE 89 HG12 0.17 -0.05 -0.38 -0.04 1.49 1.18 2ckuA7 ILE 89 HG13 0.06 0.00 -0.17 -0.04 1.21 1.07 2ckuA7 ILE 89 HG23 -0.05 -0.01 -0.21 -0.04 0.93 0.61 2ckuA7 ILE 89 HD13 0.08 0.02 -0.17 -0.04 0.88 0.77 2ckuA7 TRP 90 H 0.29 0.55 0.21 -0.55 7.97 8.47 2ckuA7 TRP 90 HA -0.09 0.10 0.89 -0.75 4.62 4.76 2ckuA7 TRP 90 HB2 -0.05 0.11 -0.00 -0.04 3.23 3.25 2ckuA7 TRP 90 HB3 -0.09 -0.03 -0.24 -0.04 3.23 2.82 2ckuA7 TRP 90 HD1 -0.02 -0.17 -0.54 -0.04 7.22 6.44 2ckuA7 TRP 90 HE1 0.01 0.20 -0.10 -0.04 10.20 10.27 2ckuA7 TRP 90 HE3 -0.06 -0.10 -0.75 -0.04 7.59 6.64 2ckuA7 TRP 90 HZ2 0.01 0.05 -0.04 -0.04 7.44 7.42 2ckuA7 TRP 90 HZ3 -0.03 0.26 -0.04 -0.04 7.13 7.28 2ckuA7 TRP 90 HH2 -0.00 0.03 -0.00 -0.04 7.19 7.17 2ckuA7 ASP 91 H -0.01 0.63 0.09 -0.55 8.40 8.56 2ckuA7 ASP 91 HA -0.12 0.28 1.07 -0.75 4.63 5.11 2ckuA7 ASP 91 HB2 -0.10 -0.13 -0.00 -0.04 2.71 2.44 2ckuA7 ASP 91 HB3 -0.09 0.12 0.18 -0.04 2.70 2.86 2ckuA7 CYS 92 H -0.46 0.65 0.30 -0.55 8.50 8.44 2ckuA7 CYS 92 HA -0.23 0.28 1.10 -0.75 4.58 4.98 2ckuA7 CYS 92 HB2 -0.85 -0.04 -0.12 -0.04 2.97 1.93 2ckuA7 CYS 92 HB3 -1.71 0.00 -0.14 -0.04 2.97 1.07 2ckuA7 THR 93 H -0.18 0.51 0.32 -0.55 8.28 8.38 2ckuA7 THR 93 HA -0.08 0.30 0.77 -0.75 4.39 4.63 2ckuA7 THR 93 HB -0.03 -0.03 -0.13 -0.04 4.32 4.08 2ckuA7 THR 93 HG23 -0.01 0.01 -0.22 -0.04 1.22 0.96 2ckuA7 CYS 94 H 0.05 0.27 0.10 -0.55 8.50 8.37 2ckuA7 CYS 94 HA 0.07 0.21 0.95 -0.75 4.58 5.05 2ckuA7 CYS 94 HB2 0.20 0.03 -0.08 -0.04 2.97 3.07 2ckuA7 CYS 94 HB3 0.12 0.12 -0.01 -0.04 2.97 3.16 2ckuA7 ILE 95 H 0.03 0.44 0.18 -0.55 8.25 8.35 2ckuA7 ILE 95 HA 0.02 0.13 0.53 -0.75 4.18 4.10 2ckuA7 ILE 95 HB 0.02 -0.01 0.04 -0.04 1.89 1.90 2ckuA7 ILE 95 HG12 0.00 0.01 -0.08 -0.04 1.49 1.38 2ckuA7 ILE 95 HG13 0.01 0.03 -0.06 -0.04 1.21 1.15 2ckuA7 ILE 95 HG23 0.01 0.00 -0.20 -0.04 0.93 0.70 2ckuA7 ILE 95 HD13 -0.00 -0.01 -0.23 -0.04 0.88 0.60 2ckuA7 GLY 96 H 0.04 0.05 -0.04 -0.55 8.43 7.93 2ckuA7 GLY 96 HA2 0.03 0.19 0.46 -0.51 4.01 4.17 2ckuA7 GLY 96 HA3 0.03 -0.06 0.25 -0.51 4.01 3.72 2ckuA7 ALA 97 H 0.03 -0.15 0.06 -0.55 8.40 7.79 2ckuA7 ALA 97 HA 0.01 0.16 0.57 -0.75 4.34 4.32 2ckuA7 ALA 97 HB3 0.01 0.06 -0.09 -0.04 1.41 1.35 2ckuA7 GLY 98 H 0.01 0.22 0.09 -0.55 8.43 8.21 2ckuA7 GLY 98 HA2 0.01 0.08 0.52 -0.51 4.01 4.11 2ckuA7 GLY 98 HA3 0.01 0.09 0.37 -0.51 4.01 3.97 2ckuA7 ARG 99 H 0.02 0.24 0.15 -0.55 8.46 8.31 2ckuA7 ARG 99 HA 0.02 0.21 0.85 -0.75 4.34 4.66 2ckuA7 ARG 99 HB2 0.01 -0.04 0.09 -0.04 1.90 1.92 2ckuA7 ARG 99 HB3 0.02 0.04 0.24 -0.04 1.80 2.07 2ckuA7 ARG 99 HG2 0.01 0.00 0.06 -0.04 1.67 1.70 2ckuA7 ARG 99 HG3 0.01 0.03 0.09 -0.04 1.67 1.76 2ckuA7 ARG 99 HD2 0.01 -0.05 -0.07 -0.04 3.22 3.07 2ckuA7 ARG 99 HD3 0.00 0.01 -0.00 -0.04 3.22 3.18 2ckuA7 GLY 100 H 0.03 0.06 -0.57 -0.55 8.43 7.40 2ckuA7 GLY 100 HA2 0.06 0.14 0.65 -0.51 4.01 4.35 2ckuA7 GLY 100 HA3 0.05 -0.10 0.29 -0.51 4.01 3.74 2ckuA7 ARG 101 H 0.03 -0.22 0.13 -0.55 8.46 7.85 2ckuA7 ARG 101 HA 0.02 0.13 0.48 -0.75 4.34 4.21 2ckuA7 ARG 101 HB2 0.02 -0.10 0.12 -0.04 1.90 1.90 2ckuA7 ARG 101 HB3 0.01 -0.02 -0.03 -0.04 1.80 1.72 2ckuA7 ARG 101 HG2 0.00 0.06 0.01 -0.04 1.67 1.70 2ckuA7 ARG 101 HG3 0.01 0.06 0.01 -0.04 1.67 1.71 2ckuA7 ARG 101 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.09 2ckuA7 ARG 101 HD3 0.01 0.00 -0.10 -0.04 3.22 3.09 2ckuA7 ILE 102 H -0.00 0.21 0.23 -0.55 8.25 8.13 2ckuA7 ILE 102 HA 0.01 0.16 0.85 -0.75 4.18 4.44 2ckuA7 ILE 102 HB -0.09 -0.01 0.14 -0.04 1.89 1.89 2ckuA7 ILE 102 HG12 0.01 0.14 0.11 -0.04 1.49 1.71 2ckuA7 ILE 102 HG13 -0.04 0.02 0.03 -0.04 1.21 1.18 2ckuA7 ILE 102 HG23 -0.06 -0.02 -0.15 -0.04 0.93 0.66 2ckuA7 ILE 102 HD13 0.09 -0.01 -0.37 -0.04 0.88 0.55 2ckuA7 SER 103 H -0.03 0.41 0.20 -0.55 8.46 8.49 2ckuA7 SER 103 HA -0.03 0.17 0.93 -0.75 4.49 4.81 2ckuA7 SER 103 HB2 -0.01 0.01 -0.10 -0.04 3.95 3.82 2ckuA7 SER 103 HB3 -0.02 0.02 0.09 -0.04 3.93 3.98 2ckuA7 CYS 104 H -0.02 0.21 0.09 -0.55 8.50 8.23 2ckuA7 CYS 104 HA 0.01 0.18 0.87 -0.75 4.58 4.89 2ckuA7 CYS 104 HB2 -0.14 -0.01 0.02 -0.04 2.97 2.80 2ckuA7 CYS 104 HB3 0.14 0.02 -0.19 -0.04 2.97 2.89 2ckuA7 THR 105 H 0.17 0.68 0.21 -0.55 8.28 8.80 2ckuA7 THR 105 HA 0.22 0.07 0.83 -0.75 4.39 4.76 2ckuA7 THR 105 HB -0.07 0.04 0.05 -0.04 4.32 4.30 2ckuA7 THR 105 HG23 0.05 -0.02 -0.19 -0.04 1.22 1.02 2ckuA7 ILE 106 H -0.95 0.12 0.14 -0.55 8.25 7.00 2ckuA7 ILE 106 HA -1.27 0.02 0.45 -0.75 4.18 2.64 2ckuA7 ILE 106 HB -0.46 0.06 -0.02 -0.04 1.89 1.43 2ckuA7 ILE 106 HG12 -1.78 -0.01 0.11 -0.04 1.49 -0.24 2ckuA7 ILE 106 HG13 -0.60 -0.05 0.14 -0.04 1.21 0.65 2ckuA7 ILE 106 HG23 -0.70 0.01 0.15 -0.04 0.93 0.35 2ckuA7 ILE 106 HD13 -0.27 0.02 0.05 -0.04 0.88 0.63 2ckuA7 ALA 107 H -0.41 0.24 0.29 -0.55 8.40 7.98 2ckuA7 ALA 107 HA -0.16 0.17 0.74 -0.75 4.34 4.33 2ckuA7 ALA 107 HB3 -0.16 0.00 -0.03 -0.04 1.41 1.18 2ckuA7 ASN 108 H -0.09 0.17 0.08 -0.55 8.53 8.14 2ckuA7 ASN 108 HA -0.08 0.16 0.62 -0.75 4.76 4.70 2ckuA7 ASN 108 HB2 -0.06 0.04 0.16 -0.04 2.88 2.98 2ckuA7 ASN 108 HB3 -0.04 -0.03 0.26 -0.04 2.79 2.94 2ckuA7 ASN 108 HD21 -0.08 0.06 -0.07 -0.04 7.03 6.90 2ckuA7 ASN 108 HD22 -0.07 0.00 -0.04 -0.04 7.74 7.59 2ckuA7 ARG 109 H -0.06 0.60 -0.32 -0.55 8.46 8.12 2ckuA7 ARG 109 HA 0.03 -0.02 0.60 -0.75 4.34 4.20 2ckuA7 ARG 109 HB2 -0.05 -0.01 -0.18 -0.04 1.90 1.63 2ckuA7 ARG 109 HB3 0.02 0.30 0.24 -0.04 1.80 2.33 2ckuA7 ARG 109 HG2 0.00 -0.08 0.08 -0.04 1.67 1.64 2ckuA7 ARG 109 HG3 -0.03 -0.12 -0.60 -0.04 1.67 0.88 2ckuA7 ARG 109 HD2 -0.03 0.02 -0.16 -0.04 3.22 3.01 2ckuA7 ARG 109 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.09 2ckuA7 CYS 110 H 0.11 0.26 -0.04 -0.55 8.50 8.29 2ckuA7 CYS 110 HA 0.23 0.23 0.99 -0.75 4.58 5.28 2ckuA7 CYS 110 HB2 0.27 0.06 -0.12 -0.04 2.97 3.15 2ckuA7 CYS 110 HB3 0.37 -0.01 -0.15 -0.04 2.97 3.14 2ckuA7 HIS 111 H 0.35 0.31 0.18 -0.55 8.41 8.71 2ckuA7 HIS 111 HA -0.18 0.00 0.98 -0.75 4.63 4.67 2ckuA7 HIS 111 HB2 -0.19 0.06 0.10 -0.04 3.26 3.20 2ckuA7 HIS 111 HB3 -0.09 0.00 -0.16 -0.04 3.20 2.91 2ckuA7 HIS 111 HD2 -0.05 0.01 -0.20 -0.04 6.97 6.68 2ckuA7 HIS 111 HE1 0.01 0.08 0.12 -0.04 7.75 7.93 2ckuA7 GLU 112 H -0.32 0.42 0.26 -0.55 8.60 8.42 2ckuA7 GLU 112 HA -0.38 0.06 0.32 -0.75 4.29 3.54 2ckuA7 GLU 112 HB2 -0.27 -0.04 0.12 -0.04 2.09 1.85 2ckuA7 GLU 112 HB3 -0.34 0.38 0.24 -0.04 1.99 2.24 2ckuA7 GLU 112 HG2 -0.53 -0.11 -0.39 -0.04 2.34 1.27 2ckuA7 GLU 112 HG3 -0.44 -0.01 -0.29 -0.04 2.34 1.56 2ckuA7 GLY 113 H -0.17 0.20 0.07 -0.55 8.43 7.98 2ckuA7 GLY 113 HA2 -0.06 0.13 0.69 -0.51 4.01 4.25 2ckuA7 GLY 113 HA3 -0.07 0.05 0.39 -0.51 4.01 3.87 2ckuA7 GLY 114 H -0.10 0.17 0.10 -0.55 8.43 8.05 2ckuA7 GLY 114 HA2 -0.04 0.03 0.26 -0.51 4.01 3.74 2ckuA7 GLY 114 HA3 -0.07 0.15 0.60 -0.51 4.01 4.19 2ckuA7 GLN 115 H -0.24 0.06 0.12 -0.55 8.47 7.87 2ckuA7 GLN 115 HA -0.17 0.21 0.68 -0.75 4.36 4.33 2ckuA7 GLN 115 HB2 -0.30 -0.01 -0.06 -0.04 2.15 1.74 2ckuA7 GLN 115 HB3 -0.25 -0.02 0.10 -0.04 2.02 1.81 2ckuA7 GLN 115 HG2 -0.08 0.09 0.02 -0.04 2.40 2.39 2ckuA7 GLN 115 HG3 -0.06 -0.06 -0.45 -0.04 2.39 1.77 2ckuA7 GLN 115 HE21 -0.04 0.00 0.02 -0.04 6.97 6.90 2ckuA7 GLN 115 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.64 2ckuA7 SER 116 H -0.26 0.21 0.11 -0.55 8.46 7.98 2ckuA7 SER 116 HA -0.31 0.06 1.02 -0.75 4.49 4.51 2ckuA7 SER 116 HB2 -0.08 0.07 -0.09 -0.04 3.95 3.81 2ckuA7 SER 116 HB3 -0.05 0.00 -0.09 -0.04 3.93 3.76 2ckuA7 TYR 117 H -0.23 0.30 0.38 -0.55 8.29 8.19 2ckuA7 TYR 117 HA -0.01 0.12 0.86 -0.75 4.56 4.78 2ckuA7 TYR 117 HB2 -0.11 0.12 0.00 -0.04 3.06 3.03 2ckuA7 TYR 117 HB3 0.02 -0.06 0.02 -0.04 2.98 2.92 2ckuA7 TYR 117 HD2 -0.25 0.04 -0.18 -0.04 7.15 6.73 2ckuA7 TYR 117 HE2 -0.38 0.06 -0.05 -0.04 6.85 6.44 2ckuA7 LYS 118 H 0.16 0.14 0.17 -0.55 8.42 8.34 2ckuA7 LYS 118 HA 0.06 0.12 0.87 -0.75 4.32 4.62 2ckuA7 LYS 118 HB2 0.05 0.02 0.00 -0.04 1.87 1.90 2ckuA7 LYS 118 HB3 0.07 0.05 0.03 -0.04 1.79 1.89 2ckuA7 LYS 118 HG2 0.04 0.11 0.03 -0.04 1.46 1.59 2ckuA7 LYS 118 HG3 0.03 -0.08 0.15 -0.04 1.46 1.52 2ckuA7 LYS 118 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 2ckuA7 LYS 118 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2ckuA7 LYS 118 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2ckuA7 LYS 118 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 2ckuA7 ILE 119 H 0.05 0.20 0.21 -0.55 8.25 8.16 2ckuA7 ILE 119 HA 0.10 -0.05 0.32 -0.75 4.18 3.79 2ckuA7 ILE 119 HB 0.03 0.04 0.17 -0.04 1.89 2.09 2ckuA7 ILE 119 HG12 0.02 0.12 0.32 -0.04 1.49 1.91 2ckuA7 ILE 119 HG13 0.01 0.00 0.09 -0.04 1.21 1.27 2ckuA7 ILE 119 HG23 0.03 -0.01 -0.03 -0.04 0.93 0.88 2ckuA7 ILE 119 HD13 0.04 -0.07 -0.23 -0.04 0.88 0.58 2ckuA7 GLY 120 H 0.12 0.13 0.19 -0.55 8.43 8.33 2ckuA7 GLY 120 HA2 0.06 0.10 0.76 -0.51 4.01 4.43 2ckuA7 GLY 120 HA3 0.08 0.16 0.53 -0.51 4.01 4.27 2ckuA7 ASP 121 H 0.15 0.44 -0.02 -0.55 8.40 8.43 2ckuA7 ASP 121 HA 0.12 0.09 0.57 -0.75 4.63 4.64 2ckuA7 ASP 121 HB2 0.21 0.11 0.16 -0.04 2.71 3.15 2ckuA7 ASP 121 HB3 0.22 0.03 0.02 -0.04 2.70 2.93 2ckuA7 THR 122 H 0.13 0.19 0.23 -0.55 8.28 8.27 2ckuA7 THR 122 HA 0.03 0.17 0.93 -0.75 4.39 4.76 2ckuA7 THR 122 HB -0.14 0.11 0.14 -0.04 4.32 4.39 2ckuA7 THR 122 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 2ckuA7 TRP 123 H -0.49 0.35 -0.01 -0.55 7.97 7.26 2ckuA7 TRP 123 HA -0.10 0.19 0.77 -0.75 4.62 4.73 2ckuA7 TRP 123 HB2 -0.18 0.03 0.04 -0.04 3.23 3.07 2ckuA7 TRP 123 HB3 -0.65 0.02 -0.21 -0.04 3.23 2.36 2ckuA7 TRP 123 HD1 -0.15 0.02 0.02 -0.04 7.22 7.07 2ckuA7 TRP 123 HE1 -0.25 -0.00 -0.07 -0.04 10.20 9.83 2ckuA7 TRP 123 HE3 -0.42 -0.09 -0.45 -0.04 7.59 6.59 2ckuA7 TRP 123 HZ2 -0.53 -0.01 -0.12 -0.04 7.44 6.73 2ckuA7 TRP 123 HZ3 -0.06 0.08 -0.47 -0.04 7.13 6.63 2ckuA7 TRP 123 HH2 0.09 0.07 -0.13 -0.04 7.19 7.18 2ckuA7 ARG 124 H -0.09 0.16 -0.05 -0.55 8.46 7.93 2ckuA7 ARG 124 HA -0.27 -0.12 0.66 -0.75 4.34 3.86 2ckuA7 ARG 124 HB2 -0.07 0.00 0.17 -0.04 1.90 1.96 2ckuA7 ARG 124 HB3 -0.11 0.09 0.02 -0.04 1.80 1.75 2ckuA7 ARG 124 HG2 -0.13 0.05 0.01 -0.04 1.67 1.56 2ckuA7 ARG 124 HG3 -0.23 -0.12 0.08 -0.04 1.67 1.36 2ckuA7 ARG 124 HD2 -0.10 0.04 -0.01 -0.04 3.22 3.11 2ckuA7 ARG 124 HD3 -0.13 -0.09 -0.03 -0.04 3.22 2.92 2ckuA7 ARG 125 H -0.13 0.21 0.37 -0.55 8.46 8.36 2ckuA7 ARG 125 HA 0.01 0.14 0.81 -0.75 4.34 4.55 2ckuA7 ARG 125 HB2 0.09 -0.01 0.04 -0.04 1.90 1.97 2ckuA7 ARG 125 HB3 0.07 0.02 0.05 -0.04 1.80 1.89 2ckuA7 ARG 125 HG2 0.07 0.04 -0.05 -0.04 1.67 1.69 2ckuA7 ARG 125 HG3 0.12 -0.03 -0.58 -0.04 1.67 1.14 2ckuA7 ARG 125 HD2 0.15 -0.04 -0.09 -0.04 3.22 3.20 2ckuA7 ARG 125 HD3 0.18 -0.02 -0.06 -0.04 3.22 3.28 2ckuA7 PRO 126 HA 0.07 -0.11 0.39 -0.51 4.44 4.28 2ckuA7 PRO 126 HB2 0.05 0.05 -0.05 -0.04 2.28 2.30 2ckuA7 PRO 126 HB3 0.06 0.03 -0.03 -0.04 2.02 2.05 2ckuA7 PRO 126 HG2 0.04 0.07 0.05 -0.04 2.03 2.13 2ckuA7 PRO 126 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 2ckuA7 PRO 126 HD2 0.04 0.12 0.18 -0.04 3.68 3.98 2ckuA7 PRO 126 HD3 0.02 0.16 0.18 -0.04 3.65 3.98 2ckuA7 HIS 127 H 0.23 0.61 0.37 -0.55 8.41 9.08 2ckuA7 HIS 127 HA 0.06 0.08 0.59 -0.75 4.63 4.61 2ckuA7 HIS 127 HB2 0.35 0.17 0.23 -0.04 3.26 3.97 2ckuA7 HIS 127 HB3 0.16 -0.43 0.29 -0.04 3.20 3.17 2ckuA7 HIS 127 HD2 0.06 -0.05 0.19 -0.04 6.97 7.13 2ckuA7 HIS 127 HE1 0.07 0.13 -0.14 -0.04 7.75 7.76 2ckuA7 GLU 128 H 0.26 0.15 0.23 -0.55 8.60 8.70 2ckuA7 GLU 128 HA -0.02 0.17 0.47 -0.75 4.29 4.16 2ckuA7 GLU 128 HB2 0.01 -0.03 0.06 -0.04 2.09 2.09 2ckuA7 GLU 128 HB3 -0.00 0.04 0.06 -0.04 1.99 2.05 2ckuA7 GLU 128 HG2 0.06 0.09 0.01 -0.04 2.34 2.46 2ckuA7 GLU 128 HG3 0.11 -0.03 0.12 -0.04 2.34 2.50 2ckuA7 THR 129 H -0.73 0.01 -0.05 -0.55 8.28 6.96 2ckuA7 THR 129 HA -0.20 0.28 0.81 -0.75 4.39 4.53 2ckuA7 THR 129 HB -0.11 0.05 0.17 -0.04 4.32 4.39 2ckuA7 THR 129 HG23 -0.03 0.00 -0.07 -0.04 1.22 1.08 2ckuA7 GLY 130 H -0.61 0.08 -0.58 -0.55 8.43 6.77 2ckuA7 GLY 130 HA2 -0.16 -0.13 0.31 -0.51 4.01 3.52 2ckuA7 GLY 130 HA3 -0.23 0.27 0.87 -0.51 4.01 4.40 2ckuA7 GLY 131 H -0.06 -0.17 0.22 -0.55 8.43 7.87 2ckuA7 GLY 131 HA2 -0.10 0.18 0.66 -0.51 4.01 4.25 2ckuA7 GLY 131 HA3 -0.03 0.10 0.27 -0.51 4.01 3.84 2ckuA7 TYR 132 H 0.27 -0.14 0.29 -0.55 8.29 8.16 2ckuA7 TYR 132 HA 0.02 0.23 0.79 -0.75 4.56 4.84 2ckuA7 TYR 132 HB2 0.01 0.23 0.08 -0.04 3.06 3.34 2ckuA7 TYR 132 HB3 0.02 0.09 -0.08 -0.04 2.98 2.97 2ckuA7 TYR 132 HD2 0.06 -0.05 0.01 -0.04 7.15 7.13 2ckuA7 TYR 132 HE2 -0.01 -0.00 -0.06 -0.04 6.85 6.74 2ckuA7 MET 133 H 0.09 0.23 0.14 -0.55 8.47 8.38 2ckuA7 MET 133 HA 0.04 -0.06 0.47 -0.75 4.52 4.22 2ckuA7 MET 133 HB2 0.01 0.03 0.06 -0.04 2.15 2.21 2ckuA7 MET 133 HB3 -0.02 0.01 0.17 -0.04 2.03 2.15 2ckuA7 MET 133 HG2 -0.08 -0.04 -0.26 -0.04 2.63 2.21 2ckuA7 MET 133 HG3 -0.05 0.10 -0.34 -0.04 2.56 2.23 2ckuA7 MET 133 HE3 -0.05 0.01 -0.11 -0.04 2.10 1.91 2ckuA7 LEU 134 H 0.01 0.12 0.21 -0.55 8.37 8.16 2ckuA7 LEU 134 HA -0.26 0.02 0.63 -0.75 4.35 3.99 2ckuA7 LEU 134 HB2 -0.03 -0.10 0.12 -0.04 1.64 1.59 2ckuA7 LEU 134 HB3 -0.05 0.29 0.02 -0.04 1.64 1.86 2ckuA7 LEU 134 HG -0.24 -0.02 -0.19 -0.04 1.64 1.15 2ckuA7 LEU 134 HD13 -0.39 -0.01 -0.03 -0.04 0.93 0.47 2ckuA7 LEU 134 HD23 -0.24 0.00 -0.04 -0.04 0.89 0.58 2ckuA7 GLU 135 H -0.23 0.13 -0.06 -0.55 8.60 7.89 2ckuA7 GLU 135 HA -0.26 0.08 0.96 -0.75 4.29 4.31 2ckuA7 GLU 135 HB2 -0.19 0.04 -0.03 -0.04 2.09 1.88 2ckuA7 GLU 135 HB3 -0.16 0.05 -0.10 -0.04 1.99 1.74 2ckuA7 GLU 135 HG2 -0.18 0.02 -0.04 -0.04 2.34 2.10 2ckuA7 GLU 135 HG3 -0.18 -0.28 0.14 -0.04 2.34 1.98 2ckuA7 CYS 136 H -0.62 0.16 -0.01 -0.55 8.50 7.49 2ckuA7 CYS 136 HA -0.41 0.27 0.90 -0.75 4.58 4.58 2ckuA7 CYS 136 HB2 -1.94 0.03 -0.04 -0.04 2.97 0.98 2ckuA7 CYS 136 HB3 -0.96 0.04 -0.03 -0.04 2.97 1.98 2ckuA7 VAL 137 H -0.32 0.25 0.30 -0.55 8.24 7.91 2ckuA7 VAL 137 HA -0.21 0.19 0.91 -0.75 4.13 4.27 2ckuA7 VAL 137 HB -0.12 0.08 -0.04 -0.04 2.12 1.99 2ckuA7 VAL 137 HG13 0.02 -0.06 -0.19 -0.04 0.97 0.69 2ckuA7 VAL 137 HG23 -0.03 -0.00 -0.01 -0.04 0.95 0.87 2ckuA7 CYS 138 H 0.15 0.29 0.07 -0.55 8.50 8.46 2ckuA7 CYS 138 HA 0.46 0.25 1.07 -0.75 4.58 5.61 2ckuA7 CYS 138 HB2 0.58 0.11 -0.09 -0.04 2.97 3.53 2ckuA7 CYS 138 HB3 0.26 -0.19 0.21 -0.04 2.97 3.21 2ckuA7 LEU 139 H 0.15 0.86 0.22 -0.55 8.37 9.06 2ckuA7 LEU 139 HA 0.05 0.15 0.94 -0.75 4.35 4.73 2ckuA7 LEU 139 HB2 -0.01 -0.04 -0.07 -0.04 1.64 1.49 2ckuA7 LEU 139 HB3 -0.01 0.04 -0.10 -0.04 1.64 1.53 2ckuA7 LEU 139 HG 0.04 -0.07 -0.39 -0.04 1.64 1.18 2ckuA7 LEU 139 HD13 -0.00 0.01 -0.19 -0.04 0.93 0.70 2ckuA7 LEU 139 HD23 0.01 0.03 -0.06 -0.04 0.89 0.82 2ckuA7 GLY 140 H 0.02 0.24 0.13 -0.55 8.43 8.27 2ckuA7 GLY 140 HA2 0.00 0.09 0.33 -0.51 4.01 3.93 2ckuA7 GLY 140 HA3 -0.01 -0.02 0.76 -0.51 4.01 4.23 2ckuA7 ASN 141 H -0.05 -0.05 0.19 -0.55 8.53 8.06 2ckuA7 ASN 141 HA -0.03 0.23 0.65 -0.75 4.76 4.85 2ckuA7 ASN 141 HB2 -0.06 -0.04 -0.24 -0.04 2.88 2.50 2ckuA7 ASN 141 HB3 -0.06 0.03 0.12 -0.04 2.79 2.84 2ckuA7 ASN 141 HD21 -0.03 0.01 -0.19 -0.04 7.03 6.78 2ckuA7 ASN 141 HD22 -0.02 -0.00 -0.01 -0.04 7.74 7.67 2ckuA7 GLY 142 H -0.04 0.06 0.06 -0.55 8.43 7.96 2ckuA7 GLY 142 HA2 -0.05 0.18 0.55 -0.51 4.01 4.18 2ckuA7 GLY 142 HA3 -0.05 0.05 0.30 -0.51 4.01 3.80 2ckuA7 LYS 143 H -0.07 -0.21 -0.04 -0.55 8.42 7.55 2ckuA7 LYS 143 HA -0.08 0.17 0.52 -0.75 4.32 4.17 2ckuA7 LYS 143 HB2 -0.08 0.20 -0.25 -0.04 1.87 1.70 2ckuA7 LYS 143 HB3 -0.13 -0.15 -0.12 -0.04 1.79 1.34 2ckuA7 LYS 143 HG2 -0.15 0.04 -0.25 -0.04 1.46 1.06 2ckuA7 LYS 143 HG3 -0.08 0.03 0.05 -0.04 1.46 1.41 2ckuA7 LYS 143 HD2 -0.08 0.02 -0.06 -0.04 1.69 1.53 2ckuA7 LYS 143 HD3 -0.13 -0.02 -0.09 -0.04 1.68 1.39 2ckuA7 LYS 143 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.87 2ckuA7 LYS 143 HE3 -0.05 0.02 0.00 -0.04 2.99 2.92 2ckuA7 GLY 144 H -0.14 -0.07 0.10 -0.55 8.43 7.77 2ckuA7 GLY 144 HA2 -0.10 0.30 0.94 -0.51 4.01 4.64 2ckuA7 GLY 144 HA3 -0.07 -0.03 0.32 -0.51 4.01 3.72 2ckuA7 GLU 145 H -0.21 0.29 0.31 -0.55 8.60 8.45 2ckuA7 GLU 145 HA -1.02 0.20 0.82 -0.75 4.29 3.53 2ckuA7 GLU 145 HB2 -0.17 0.03 0.10 -0.04 2.09 2.01 2ckuA7 GLU 145 HB3 -0.25 0.06 0.09 -0.04 1.99 1.85 2ckuA7 GLU 145 HG2 -0.32 0.07 -0.03 -0.04 2.34 2.03 2ckuA7 GLU 145 HG3 -0.23 -0.16 -0.08 -0.04 2.34 1.82 2ckuA7 TRP 146 H -0.59 0.23 0.24 -0.55 7.97 7.30 2ckuA7 TRP 146 HA 0.09 0.11 0.79 -0.75 4.62 4.86 2ckuA7 TRP 146 HB2 0.15 -0.08 0.06 -0.04 3.23 3.31 2ckuA7 TRP 146 HB3 0.46 0.13 0.12 -0.04 3.23 3.90 2ckuA7 TRP 146 HD1 0.10 -0.03 -0.07 -0.04 7.22 7.18 2ckuA7 TRP 146 HE1 0.09 -0.00 0.00 -0.04 10.20 10.24 2ckuA7 TRP 146 HE3 0.18 -0.01 -0.30 -0.04 7.59 7.41 2ckuA7 TRP 146 HZ2 0.05 -0.03 0.02 -0.04 7.44 7.44 2ckuA7 TRP 146 HZ3 0.03 -0.10 -0.05 -0.04 7.13 6.96 2ckuA7 TRP 146 HH2 0.03 0.00 0.05 -0.04 7.19 7.23 2ckuA7 THR 147 H 0.13 0.29 0.22 -0.55 8.28 8.37 2ckuA7 THR 147 HA 0.07 0.12 0.70 -0.75 4.39 4.53 2ckuA7 THR 147 HB 0.02 -0.05 -0.32 -0.04 4.32 3.93 2ckuA7 THR 147 HG23 -0.04 -0.00 -0.16 -0.04 1.22 0.98 2ckuA7 CYS 148 H -0.03 0.22 0.20 -0.55 8.50 8.34 2ckuA7 CYS 148 HA -0.19 0.43 1.22 -0.75 4.58 5.29 2ckuA7 CYS 148 HB2 -0.16 -0.02 -0.10 -0.04 2.97 2.65 2ckuA7 CYS 148 HB3 -0.24 0.00 -0.42 -0.04 2.97 2.26 2ckuA7 LYS 149 H -0.17 0.49 0.19 -0.55 8.42 8.36 2ckuA7 LYS 149 HA -0.12 0.17 0.85 -0.75 4.32 4.47 2ckuA7 LYS 149 HB2 -0.09 -0.02 -0.14 -0.04 1.87 1.58 2ckuA7 LYS 149 HB3 -0.11 -0.02 0.17 -0.04 1.79 1.80 2ckuA7 LYS 149 HG2 -0.07 -0.04 0.00 -0.04 1.46 1.31 2ckuA7 LYS 149 HG3 -0.09 0.12 -0.01 -0.04 1.46 1.44 2ckuA7 LYS 149 HD2 -0.05 -0.04 -0.03 -0.04 1.69 1.53 2ckuA7 LYS 149 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.57 2ckuA7 LYS 149 HE2 -0.05 0.01 0.06 -0.04 2.99 2.97 2ckuA7 LYS 149 HE3 -0.06 0.14 0.15 -0.04 2.99 3.18 2ckuA7 PRO 150 HA -0.40 0.10 0.48 -0.51 4.44 4.12 2ckuA7 PRO 150 HB2 -1.55 0.05 -0.09 -0.04 2.28 0.64 2ckuA7 PRO 150 HB3 -0.73 -0.05 0.02 -0.04 2.02 1.21 2ckuA7 PRO 150 HG2 -0.15 0.06 -0.01 -0.04 2.03 1.89 2ckuA7 PRO 150 HG3 -0.13 0.01 0.00 -0.04 2.03 1.87 2ckuA7 PRO 150 HD2 -0.13 0.17 0.15 -0.04 3.68 3.83 2ckuA7 PRO 150 HD3 -0.20 0.06 -0.09 -0.04 3.65 3.38 2ckuA7 ILE 151 H -0.54 0.30 0.05 -0.55 8.25 7.51 2ckuA7 ILE 151 HA -0.16 0.26 0.68 -0.75 4.18 4.21 2ckuA7 ILE 151 HB -0.12 -0.02 0.08 -0.04 1.89 1.79 2ckuA7 ILE 151 HG12 -0.09 -0.01 -0.06 -0.04 1.49 1.29 2ckuA7 ILE 151 HG13 -0.14 0.18 -0.47 -0.04 1.21 0.74 2ckuA7 ILE 151 HG23 -0.05 0.00 0.04 -0.04 0.93 0.88 2ckuA7 ILE 151 HD13 -0.15 -0.02 -0.02 -0.04 0.88 0.65