============================================================================= 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 -9.110 6.348 -17.579 -99.200 -91.000 TYR 8 0.840 -2.566 11.435 -11.963 -99.200 -91.000 TYR 13 0.840 -10.329 3.920 -10.786 -99.200 -91.000 TYR 19 0.840 -8.157 4.393 -8.016 -99.200 -91.000 TRP 28 1.040 -1.438 9.855 -3.306 -99.200 -91.000 TRP6 28 1.020 -2.519 11.886 -2.817 -99.200 -91.000 HIS 49 0.900 4.611 5.734 2.442 -99.200 -91.000 TYR 55 0.840 6.663 -1.465 5.425 -99.200 -91.000 TRP 61 1.040 8.478 -4.298 9.866 -99.200 -91.000 TRP6 61 1.020 6.635 -2.950 10.459 -99.200 -91.000 HIS 65 0.900 15.333 -4.735 19.360 -99.200 -91.000 TYR 70 0.840 14.580 -9.170 22.442 -99.200 -91.000 TRP 84 1.040 7.116 2.493 13.277 -99.200 -91.000 TRP6 84 1.020 6.398 3.492 11.263 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ckuA12 GLU 63 HA 0.02 -0.07 0.22 -0.75 4.29 3.70 2ckuA12 GLU 63 HB2 0.02 -0.03 0.02 -0.04 2.09 2.05 2ckuA12 GLU 63 HB3 0.02 0.02 0.03 -0.04 1.99 2.02 2ckuA12 GLU 63 HG2 0.02 -0.00 0.07 -0.04 2.34 2.38 2ckuA12 GLU 63 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 2ckuA12 GLU 64 H 0.02 0.08 0.13 -0.55 8.60 8.28 2ckuA12 GLU 64 HA 0.02 0.17 0.64 -0.75 4.29 4.36 2ckuA12 GLU 64 HB2 0.03 -0.05 0.04 -0.04 2.09 2.07 2ckuA12 GLU 64 HB3 0.03 -0.03 0.08 -0.04 1.99 2.02 2ckuA12 GLU 64 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 2ckuA12 GLU 64 HG3 0.02 0.04 -0.01 -0.04 2.34 2.35 2ckuA12 THR 65 H 0.03 0.18 0.17 -0.55 8.28 8.11 2ckuA12 THR 65 HA 0.06 0.28 0.93 -0.75 4.39 4.90 2ckuA12 THR 65 HB 0.02 -0.06 -0.11 -0.04 4.32 4.13 2ckuA12 THR 65 HG23 0.01 0.04 -0.24 -0.04 1.22 0.99 2ckuA12 CYS 66 H 0.11 0.82 0.36 -0.55 8.50 9.25 2ckuA12 CYS 66 HA 0.12 0.13 0.83 -0.75 4.58 4.91 2ckuA12 CYS 66 HB2 0.28 0.08 0.10 -0.04 2.97 3.39 2ckuA12 CYS 66 HB3 0.22 0.00 -0.12 -0.04 2.97 3.03 2ckuA12 PHE 67 H 0.19 0.23 0.05 -0.55 8.34 8.26 2ckuA12 PHE 67 HA -0.14 0.23 0.93 -0.75 4.62 4.89 2ckuA12 PHE 67 HB2 -0.07 0.03 -0.19 -0.04 3.15 2.88 2ckuA12 PHE 67 HB3 -0.01 0.02 -0.00 -0.04 3.06 3.02 2ckuA12 PHE 67 HD2 -0.08 -0.03 -0.33 -0.04 7.28 6.79 2ckuA12 PHE 67 HE2 -0.04 0.15 -0.32 -0.04 7.38 7.12 2ckuA12 PHE 67 HZ -0.02 0.08 -0.12 -0.04 7.32 7.22 2ckuA12 ASP 68 H -0.67 0.39 0.00 -0.55 8.40 7.58 2ckuA12 ASP 68 HA -0.18 0.20 0.91 -0.75 4.63 4.80 2ckuA12 ASP 68 HB2 0.15 0.08 -0.08 -0.04 2.71 2.81 2ckuA12 ASP 68 HB3 -0.02 -0.03 0.16 -0.04 2.70 2.77 2ckuA12 LYS 69 H -0.10 0.27 0.05 -0.55 8.42 8.10 2ckuA12 LYS 69 HA -0.00 0.11 0.30 -0.75 4.32 3.98 2ckuA12 LYS 69 HB2 0.25 0.07 0.06 -0.04 1.87 2.20 2ckuA12 LYS 69 HB3 0.27 0.01 0.06 -0.04 1.79 2.09 2ckuA12 LYS 69 HG2 0.27 -0.09 -0.05 -0.04 1.46 1.54 2ckuA12 LYS 69 HG3 0.21 0.06 -0.28 -0.04 1.46 1.41 2ckuA12 LYS 69 HD2 0.15 0.00 -0.01 -0.04 1.69 1.79 2ckuA12 LYS 69 HD3 0.17 0.00 -0.04 -0.04 1.68 1.78 2ckuA12 LYS 69 HE2 0.09 0.02 -0.05 -0.04 2.99 3.00 2ckuA12 LYS 69 HE3 0.12 0.01 -0.02 -0.04 2.99 3.06 2ckuA12 TYR 70 H 0.12 -0.08 -0.57 -0.55 8.29 7.21 2ckuA12 TYR 70 HA -0.04 0.13 0.38 -0.75 4.56 4.27 2ckuA12 TYR 70 HB2 -0.04 -0.11 -0.01 -0.04 3.06 2.85 2ckuA12 TYR 70 HB3 -0.05 0.08 -0.10 -0.04 2.98 2.87 2ckuA12 TYR 70 HD2 -0.11 -0.06 -0.15 -0.04 7.15 6.79 2ckuA12 TYR 70 HE2 -0.14 0.01 -0.06 -0.04 6.85 6.62 2ckuA12 THR 71 H 0.01 0.02 -0.16 -0.55 8.28 7.61 2ckuA12 THR 71 HA 0.05 0.21 0.75 -0.75 4.39 4.63 2ckuA12 THR 71 HB 0.05 0.07 0.07 -0.04 4.32 4.47 2ckuA12 THR 71 HG23 0.20 -0.02 -0.04 -0.04 1.22 1.32 2ckuA12 GLY 72 H -0.27 0.41 0.17 -0.55 8.43 8.19 2ckuA12 GLY 72 HA2 0.05 0.22 0.75 -0.51 4.01 4.51 2ckuA12 GLY 72 HA3 0.04 -0.02 0.21 -0.51 4.01 3.74 2ckuA12 ASN 73 H -0.29 0.04 0.03 -0.55 8.53 7.76 2ckuA12 ASN 73 HA -0.07 0.19 0.93 -0.75 4.76 5.05 2ckuA12 ASN 73 HB2 -0.19 -0.06 0.01 -0.04 2.88 2.60 2ckuA12 ASN 73 HB3 -0.27 0.14 -0.03 -0.04 2.79 2.59 2ckuA12 ASN 73 HD21 -0.08 -0.01 0.05 -0.04 7.03 6.95 2ckuA12 ASN 73 HD22 -0.03 -0.00 -0.01 -0.04 7.74 7.66 2ckuA12 THR 74 H -0.15 0.12 0.12 -0.55 8.28 7.82 2ckuA12 THR 74 HA -0.41 0.19 0.68 -0.75 4.39 4.09 2ckuA12 THR 74 HB -0.09 0.00 -0.11 -0.04 4.32 4.08 2ckuA12 THR 74 HG23 0.04 -0.05 -0.23 -0.04 1.22 0.94 2ckuA12 TYR 75 H -0.12 0.60 0.38 -0.55 8.29 8.59 2ckuA12 TYR 75 HA -0.02 0.16 0.85 -0.75 4.56 4.80 2ckuA12 TYR 75 HB2 0.03 -0.15 0.03 -0.04 3.06 2.92 2ckuA12 TYR 75 HB3 0.05 0.12 -0.02 -0.04 2.98 3.09 2ckuA12 TYR 75 HD2 -0.14 -0.05 -0.25 -0.04 7.15 6.68 2ckuA12 TYR 75 HE2 -0.64 -0.14 -0.11 -0.04 6.85 5.91 2ckuA12 ARG 76 H 0.10 0.17 0.10 -0.55 8.46 8.28 2ckuA12 ARG 76 HA 0.06 0.21 0.69 -0.75 4.34 4.55 2ckuA12 ARG 76 HB2 0.05 -0.06 0.09 -0.04 1.90 1.93 2ckuA12 ARG 76 HB3 0.05 0.11 -0.08 -0.04 1.80 1.83 2ckuA12 ARG 76 HG2 0.03 0.05 -0.05 -0.04 1.67 1.67 2ckuA12 ARG 76 HG3 0.03 -0.01 -0.11 -0.04 1.67 1.54 2ckuA12 ARG 76 HD2 0.02 -0.06 -0.07 -0.04 3.22 3.07 2ckuA12 ARG 76 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 2ckuA12 VAL 77 H 0.05 0.54 0.20 -0.55 8.24 8.48 2ckuA12 VAL 77 HA 0.06 -0.04 0.28 -0.75 4.13 3.68 2ckuA12 VAL 77 HB 0.03 -0.04 0.14 -0.04 2.12 2.22 2ckuA12 VAL 77 HG13 0.03 0.05 -0.06 -0.04 0.97 0.94 2ckuA12 VAL 77 HG23 0.04 -0.01 -0.14 -0.04 0.95 0.80 2ckuA12 GLY 78 H 0.05 0.44 0.40 -0.55 8.43 8.77 2ckuA12 GLY 78 HA2 0.03 0.14 0.73 -0.51 4.01 4.40 2ckuA12 GLY 78 HA3 0.03 -0.04 0.34 -0.51 4.01 3.83 2ckuA12 ASP 79 H 0.08 0.13 0.17 -0.55 8.40 8.23 2ckuA12 ASP 79 HA 0.07 0.17 0.97 -0.75 4.63 5.08 2ckuA12 ASP 79 HB2 0.11 0.28 0.09 -0.04 2.71 3.15 2ckuA12 ASP 79 HB3 0.19 -0.09 0.02 -0.04 2.70 2.78 2ckuA12 THR 80 H 0.06 0.19 0.19 -0.55 8.28 8.17 2ckuA12 THR 80 HA -0.01 0.33 1.21 -0.75 4.39 5.16 2ckuA12 THR 80 HB -0.07 0.11 0.04 -0.04 4.32 4.37 2ckuA12 THR 80 HG23 -0.01 -0.03 -0.13 -0.04 1.22 1.01 2ckuA12 TYR 81 H -0.30 0.59 0.34 -0.55 8.29 8.38 2ckuA12 TYR 81 HA 0.01 0.18 0.78 -0.75 4.56 4.77 2ckuA12 TYR 81 HB2 0.05 -0.05 0.12 -0.04 3.06 3.13 2ckuA12 TYR 81 HB3 0.04 0.06 -0.19 -0.04 2.98 2.86 2ckuA12 TYR 81 HD2 -0.27 0.10 -0.28 -0.04 7.15 6.67 2ckuA12 TYR 81 HE2 -0.57 -0.03 -0.23 -0.04 6.85 5.97 2ckuA12 GLU 82 H 0.23 0.19 0.16 -0.55 8.60 8.63 2ckuA12 GLU 82 HA -0.05 0.51 1.16 -0.75 4.29 5.15 2ckuA12 GLU 82 HB2 0.07 -0.01 0.03 -0.04 2.09 2.14 2ckuA12 GLU 82 HB3 0.03 0.00 -0.05 -0.04 1.99 1.94 2ckuA12 GLU 82 HG2 0.01 0.07 -0.36 -0.04 2.34 2.01 2ckuA12 GLU 82 HG3 0.06 -0.03 -0.04 -0.04 2.34 2.29 2ckuA12 ARG 83 H 0.06 0.70 0.33 -0.55 8.46 9.00 2ckuA12 ARG 83 HA 0.16 0.25 0.88 -0.75 4.34 4.88 2ckuA12 ARG 83 HB2 0.25 -0.02 -0.09 -0.04 1.90 2.00 2ckuA12 ARG 83 HB3 0.03 -0.01 -0.00 -0.04 1.80 1.78 2ckuA12 ARG 83 HG2 -0.06 -0.05 -0.19 -0.04 1.67 1.33 2ckuA12 ARG 83 HG3 -0.01 -0.06 -0.61 -0.04 1.67 0.95 2ckuA12 ARG 83 HD2 0.14 0.12 -0.17 -0.04 3.22 3.28 2ckuA12 ARG 83 HD3 0.28 -0.16 -0.18 -0.04 3.22 3.13 2ckuA12 PRO 84 HA 0.16 0.34 0.79 -0.51 4.44 5.21 2ckuA12 PRO 84 HB2 0.05 -0.03 0.08 -0.04 2.28 2.34 2ckuA12 PRO 84 HB3 0.07 0.02 0.03 -0.04 2.02 2.10 2ckuA12 PRO 84 HG2 0.04 0.03 0.15 -0.04 2.03 2.21 2ckuA12 PRO 84 HG3 0.05 0.06 0.08 -0.04 2.03 2.17 2ckuA12 PRO 84 HD2 0.08 0.09 0.10 -0.04 3.68 3.92 2ckuA12 PRO 84 HD3 0.10 0.21 0.19 -0.04 3.65 4.10 2ckuA12 LYS 85 H 0.27 0.36 0.03 -0.55 8.42 8.51 2ckuA12 LYS 85 HA -0.06 0.12 0.84 -0.75 4.32 4.46 2ckuA12 LYS 85 HB2 -0.80 0.01 -0.12 -0.04 1.87 0.91 2ckuA12 LYS 85 HB3 -0.46 0.03 -0.06 -0.04 1.79 1.25 2ckuA12 LYS 85 HG2 -0.10 0.03 -0.07 -0.04 1.46 1.28 2ckuA12 LYS 85 HG3 -0.43 -0.03 -0.12 -0.04 1.46 0.83 2ckuA12 LYS 85 HD2 -0.13 0.02 -0.16 -0.04 1.69 1.38 2ckuA12 LYS 85 HD3 -0.06 -0.01 -0.06 -0.04 1.68 1.50 2ckuA12 LYS 85 HE2 -0.57 -0.02 -0.08 -0.04 2.99 2.28 2ckuA12 LYS 85 HE3 -0.52 0.02 -0.12 -0.04 2.99 2.33 2ckuA12 ASP 86 H -0.01 0.18 0.07 -0.55 8.40 8.09 2ckuA12 ASP 86 HA 0.03 0.00 0.33 -0.75 4.63 4.24 2ckuA12 ASP 86 HB2 0.09 0.07 -0.26 -0.04 2.71 2.57 2ckuA12 ASP 86 HB3 0.07 0.03 0.08 -0.04 2.70 2.85 2ckuA12 SER 87 H 0.05 0.09 -0.05 -0.55 8.46 8.01 2ckuA12 SER 87 HA 0.07 0.01 0.20 -0.75 4.49 4.01 2ckuA12 SER 87 HB2 0.08 0.14 -0.13 -0.04 3.95 3.99 2ckuA12 SER 87 HB3 0.06 -0.03 0.13 -0.04 3.93 4.05 2ckuA12 MET 88 H 0.15 0.04 -0.65 -0.55 8.47 7.46 2ckuA12 MET 88 HA 0.15 0.08 0.57 -0.75 4.52 4.57 2ckuA12 MET 88 HB2 0.25 0.27 -0.24 -0.04 2.15 2.39 2ckuA12 MET 88 HB3 0.47 -0.05 -0.16 -0.04 2.03 2.25 2ckuA12 MET 88 HG2 -0.23 -0.02 0.03 -0.04 2.63 2.36 2ckuA12 MET 88 HG3 -0.11 -0.05 0.15 -0.04 2.56 2.50 2ckuA12 MET 88 HE3 0.16 -0.00 -0.01 -0.04 2.10 2.21 2ckuA12 ILE 89 H -0.17 0.21 0.10 -0.55 8.25 7.84 2ckuA12 ILE 89 HA 0.17 0.17 0.88 -0.75 4.18 4.64 2ckuA12 ILE 89 HB -0.11 -0.02 0.00 -0.04 1.89 1.72 2ckuA12 ILE 89 HG12 0.06 -0.03 -0.38 -0.04 1.49 1.09 2ckuA12 ILE 89 HG13 0.02 0.00 -0.16 -0.04 1.21 1.02 2ckuA12 ILE 89 HG23 -0.02 -0.00 -0.25 -0.04 0.93 0.61 2ckuA12 ILE 89 HD13 0.06 0.01 -0.20 -0.04 0.88 0.70 2ckuA12 TRP 90 H 0.29 0.56 0.25 -0.55 7.97 8.52 2ckuA12 TRP 90 HA -0.10 0.21 0.95 -0.75 4.62 4.93 2ckuA12 TRP 90 HB2 -0.07 0.04 0.10 -0.04 3.23 3.26 2ckuA12 TRP 90 HB3 -0.12 -0.01 -0.22 -0.04 3.23 2.83 2ckuA12 TRP 90 HD1 -0.03 -0.09 -0.50 -0.04 7.22 6.56 2ckuA12 TRP 90 HE1 -0.01 0.21 -0.11 -0.04 10.20 10.25 2ckuA12 TRP 90 HE3 -0.08 -0.04 -0.56 -0.04 7.59 6.86 2ckuA12 TRP 90 HZ2 -0.00 0.04 -0.06 -0.04 7.44 7.38 2ckuA12 TRP 90 HZ3 -0.04 0.18 -0.08 -0.04 7.13 7.15 2ckuA12 TRP 90 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.13 2ckuA12 ASP 91 H -0.09 0.46 0.19 -0.55 8.40 8.40 2ckuA12 ASP 91 HA -0.13 0.30 1.01 -0.75 4.63 5.06 2ckuA12 ASP 91 HB2 -0.10 0.02 0.08 -0.04 2.71 2.67 2ckuA12 ASP 91 HB3 -0.10 0.02 0.18 -0.04 2.70 2.77 2ckuA12 CYS 92 H -0.49 0.54 0.28 -0.55 8.50 8.28 2ckuA12 CYS 92 HA -0.19 0.15 1.05 -0.75 4.58 4.83 2ckuA12 CYS 92 HB2 -0.46 -0.04 -0.12 -0.04 2.97 2.30 2ckuA12 CYS 92 HB3 -1.80 -0.03 -0.06 -0.04 2.97 1.04 2ckuA12 THR 93 H -0.13 0.50 0.35 -0.55 8.28 8.45 2ckuA12 THR 93 HA -0.05 0.32 0.82 -0.75 4.39 4.73 2ckuA12 THR 93 HB -0.02 -0.03 -0.11 -0.04 4.32 4.11 2ckuA12 THR 93 HG23 0.00 0.02 -0.21 -0.04 1.22 0.98 2ckuA12 CYS 94 H 0.04 0.26 0.12 -0.55 8.50 8.38 2ckuA12 CYS 94 HA 0.05 0.12 0.95 -0.75 4.58 4.95 2ckuA12 CYS 94 HB2 0.17 0.04 -0.08 -0.04 2.97 3.06 2ckuA12 CYS 94 HB3 0.11 0.05 -0.05 -0.04 2.97 3.04 2ckuA12 ILE 95 H 0.03 0.21 0.16 -0.55 8.25 8.11 2ckuA12 ILE 95 HA 0.02 0.19 0.55 -0.75 4.18 4.19 2ckuA12 ILE 95 HB 0.02 -0.04 0.09 -0.04 1.89 1.91 2ckuA12 ILE 95 HG12 0.01 0.03 -0.05 -0.04 1.49 1.43 2ckuA12 ILE 95 HG13 0.01 0.07 -0.07 -0.04 1.21 1.17 2ckuA12 ILE 95 HG23 0.01 -0.05 -0.18 -0.04 0.93 0.67 2ckuA12 ILE 95 HD13 0.00 0.00 -0.13 -0.04 0.88 0.71 2ckuA12 GLY 96 H 0.03 0.06 0.14 -0.55 8.43 8.11 2ckuA12 GLY 96 HA2 0.03 0.18 0.33 -0.51 4.01 4.04 2ckuA12 GLY 96 HA3 0.03 -0.27 0.38 -0.51 4.01 3.64 2ckuA12 ALA 97 H 0.02 -0.03 -0.05 -0.55 8.40 7.79 2ckuA12 ALA 97 HA 0.01 0.23 0.43 -0.75 4.34 4.26 2ckuA12 ALA 97 HB3 0.01 -0.00 0.02 -0.04 1.41 1.40 2ckuA12 GLY 98 H 0.01 -0.14 -0.07 -0.55 8.43 7.69 2ckuA12 GLY 98 HA2 0.01 0.01 0.25 -0.51 4.01 3.77 2ckuA12 GLY 98 HA3 0.01 0.27 0.81 -0.51 4.01 4.59 2ckuA12 ARG 99 H 0.02 -0.04 -0.13 -0.55 8.46 7.75 2ckuA12 ARG 99 HA 0.02 0.14 0.40 -0.75 4.34 4.14 2ckuA12 ARG 99 HB2 0.01 -0.04 -0.34 -0.04 1.90 1.49 2ckuA12 ARG 99 HB3 0.01 0.02 0.21 -0.04 1.80 2.00 2ckuA12 ARG 99 HG2 0.01 0.10 0.19 -0.04 1.67 1.93 2ckuA12 ARG 99 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 2ckuA12 ARG 99 HD2 0.01 0.01 0.03 -0.04 3.22 3.22 2ckuA12 ARG 99 HD3 0.01 -0.02 0.04 -0.04 3.22 3.21 2ckuA12 GLY 100 H 0.03 0.05 -0.02 -0.55 8.43 7.94 2ckuA12 GLY 100 HA2 0.04 0.29 0.66 -0.51 4.01 4.49 2ckuA12 GLY 100 HA3 0.05 -0.01 0.35 -0.51 4.01 3.89 2ckuA12 ARG 101 H 0.04 -0.01 0.24 -0.55 8.46 8.18 2ckuA12 ARG 101 HA 0.03 0.32 0.93 -0.75 4.34 4.86 2ckuA12 ARG 101 HB2 0.02 -0.31 0.11 -0.04 1.90 1.68 2ckuA12 ARG 101 HB3 0.02 0.08 -0.05 -0.04 1.80 1.81 2ckuA12 ARG 101 HG2 0.01 0.10 0.08 -0.04 1.67 1.82 2ckuA12 ARG 101 HG3 0.02 0.04 -0.07 -0.04 1.67 1.62 2ckuA12 ARG 101 HD2 0.01 -0.19 0.00 -0.04 3.22 3.01 2ckuA12 ARG 101 HD3 0.01 0.07 -0.02 -0.04 3.22 3.25 2ckuA12 ILE 102 H 0.01 0.25 0.16 -0.55 8.25 8.12 2ckuA12 ILE 102 HA 0.02 0.17 1.01 -0.75 4.18 4.64 2ckuA12 ILE 102 HB -0.02 0.02 0.14 -0.04 1.89 1.98 2ckuA12 ILE 102 HG12 0.03 0.05 -0.24 -0.04 1.49 1.28 2ckuA12 ILE 102 HG13 0.09 0.02 -0.23 -0.04 1.21 1.05 2ckuA12 ILE 102 HG23 -0.08 -0.00 -0.18 -0.04 0.93 0.62 2ckuA12 ILE 102 HD13 0.08 0.01 -0.18 -0.04 0.88 0.75 2ckuA12 SER 103 H -0.01 0.37 0.19 -0.55 8.46 8.46 2ckuA12 SER 103 HA -0.02 0.16 0.92 -0.75 4.49 4.80 2ckuA12 SER 103 HB2 -0.00 -0.13 -0.08 -0.04 3.95 3.69 2ckuA12 SER 103 HB3 -0.01 0.04 0.08 -0.04 3.93 4.00 2ckuA12 CYS 104 H 0.00 0.24 0.14 -0.55 8.50 8.33 2ckuA12 CYS 104 HA 0.00 0.19 0.99 -0.75 4.58 5.00 2ckuA12 CYS 104 HB2 0.02 0.01 -0.10 -0.04 2.97 2.86 2ckuA12 CYS 104 HB3 0.05 0.05 -0.13 -0.04 2.97 2.90 2ckuA12 THR 105 H 0.11 0.47 0.20 -0.55 8.28 8.51 2ckuA12 THR 105 HA 0.26 0.08 0.81 -0.75 4.39 4.79 2ckuA12 THR 105 HB -0.08 0.02 0.06 -0.04 4.32 4.27 2ckuA12 THR 105 HG23 0.05 -0.02 -0.17 -0.04 1.22 1.03 2ckuA12 ILE 106 H -0.66 0.06 0.13 -0.55 8.25 7.23 2ckuA12 ILE 106 HA -1.15 0.13 0.53 -0.75 4.18 2.94 2ckuA12 ILE 106 HB -0.48 0.01 0.10 -0.04 1.89 1.48 2ckuA12 ILE 106 HG12 -2.29 0.00 0.05 -0.04 1.49 -0.79 2ckuA12 ILE 106 HG13 -0.57 -0.04 0.12 -0.04 1.21 0.69 2ckuA12 ILE 106 HG23 -0.81 0.03 0.13 -0.04 0.93 0.24 2ckuA12 ILE 106 HD13 -0.18 0.02 0.03 -0.04 0.88 0.70 2ckuA12 ALA 107 H -0.39 0.09 0.20 -0.55 8.40 7.76 2ckuA12 ALA 107 HA -0.17 0.07 0.36 -0.75 4.34 3.85 2ckuA12 ALA 107 HB3 -0.13 0.03 0.01 -0.04 1.41 1.27 2ckuA12 ASN 108 H -0.08 0.13 0.09 -0.55 8.53 8.12 2ckuA12 ASN 108 HA -0.05 0.02 0.38 -0.75 4.76 4.37 2ckuA12 ASN 108 HB2 -0.09 0.25 0.34 -0.04 2.88 3.34 2ckuA12 ASN 108 HB3 -0.05 -0.06 0.12 -0.04 2.79 2.75 2ckuA12 ASN 108 HD21 -0.14 0.21 -0.34 -0.04 7.03 6.72 2ckuA12 ASN 108 HD22 -0.10 -0.02 -0.10 -0.04 7.74 7.47 2ckuA12 ARG 109 H -0.09 0.22 -0.86 -0.55 8.46 7.18 2ckuA12 ARG 109 HA 0.02 0.06 0.72 -0.75 4.34 4.38 2ckuA12 ARG 109 HB2 -0.06 0.00 -0.14 -0.04 1.90 1.66 2ckuA12 ARG 109 HB3 0.02 0.09 0.06 -0.04 1.80 1.93 2ckuA12 ARG 109 HG2 -0.02 0.12 -0.37 -0.04 1.67 1.36 2ckuA12 ARG 109 HG3 -0.06 0.07 -0.26 -0.04 1.67 1.38 2ckuA12 ARG 109 HD2 0.01 -0.05 -0.07 -0.04 3.22 3.06 2ckuA12 ARG 109 HD3 -0.02 0.01 -0.15 -0.04 3.22 3.03 2ckuA12 CYS 110 H 0.11 0.18 -0.09 -0.55 8.50 8.15 2ckuA12 CYS 110 HA 0.14 0.13 0.94 -0.75 4.58 5.04 2ckuA12 CYS 110 HB2 0.37 0.11 -0.13 -0.04 2.97 3.28 2ckuA12 CYS 110 HB3 0.15 -0.12 -0.17 -0.04 2.97 2.79 2ckuA12 HIS 111 H 0.38 0.17 0.16 -0.55 8.41 8.58 2ckuA12 HIS 111 HA 0.24 0.18 0.84 -0.75 4.63 5.15 2ckuA12 HIS 111 HB2 -0.04 0.02 0.16 -0.04 3.26 3.35 2ckuA12 HIS 111 HB3 0.02 0.00 -0.18 -0.04 3.20 2.99 2ckuA12 HIS 111 HD2 -0.02 0.01 -0.17 -0.04 6.97 6.75 2ckuA12 HIS 111 HE1 0.02 0.00 -0.02 -0.04 7.75 7.71 2ckuA12 GLU 112 H -0.22 0.38 0.09 -0.55 8.60 8.30 2ckuA12 GLU 112 HA -0.45 -0.07 0.41 -0.75 4.29 3.43 2ckuA12 GLU 112 HB2 0.05 0.24 0.39 -0.04 2.09 2.73 2ckuA12 GLU 112 HB3 -0.14 -0.04 -0.18 -0.04 1.99 1.59 2ckuA12 GLU 112 HG2 -0.10 -0.03 -0.22 -0.04 2.34 1.95 2ckuA12 GLU 112 HG3 -0.05 -0.06 0.04 -0.04 2.34 2.22 2ckuA12 GLY 113 H -0.23 0.08 0.10 -0.55 8.43 7.83 2ckuA12 GLY 113 HA2 -0.10 0.10 0.45 -0.51 4.01 3.95 2ckuA12 GLY 113 HA3 -0.09 0.01 0.37 -0.51 4.01 3.78 2ckuA12 GLY 114 H -0.07 0.10 0.12 -0.55 8.43 8.04 2ckuA12 GLY 114 HA2 -0.06 0.01 0.29 -0.51 4.01 3.75 2ckuA12 GLY 114 HA3 -0.05 0.01 0.28 -0.51 4.01 3.74 2ckuA12 GLN 115 H -0.15 0.01 -0.67 -0.55 8.47 7.11 2ckuA12 GLN 115 HA -0.23 0.05 0.76 -0.75 4.36 4.19 2ckuA12 GLN 115 HB2 -0.23 0.02 0.06 -0.04 2.15 1.97 2ckuA12 GLN 115 HB3 -0.49 0.06 -0.05 -0.04 2.02 1.51 2ckuA12 GLN 115 HG2 -0.13 0.02 -0.04 -0.04 2.40 2.20 2ckuA12 GLN 115 HG3 -0.11 -0.10 -0.10 -0.04 2.39 2.04 2ckuA12 GLN 115 HE21 -0.08 0.02 -0.02 -0.04 6.97 6.84 2ckuA12 GLN 115 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.61 2ckuA12 SER 116 H -0.31 0.11 0.15 -0.55 8.46 7.87 2ckuA12 SER 116 HA -0.22 0.06 0.73 -0.75 4.49 4.30 2ckuA12 SER 116 HB2 -0.05 0.00 -0.08 -0.04 3.95 3.78 2ckuA12 SER 116 HB3 -0.03 0.02 -0.07 -0.04 3.93 3.81 2ckuA12 TYR 117 H 0.02 0.20 0.17 -0.55 8.29 8.12 2ckuA12 TYR 117 HA -0.02 0.07 0.76 -0.75 4.56 4.62 2ckuA12 TYR 117 HB2 -0.07 0.30 0.07 -0.04 3.06 3.32 2ckuA12 TYR 117 HB3 -0.05 -0.07 0.01 -0.04 2.98 2.83 2ckuA12 TYR 117 HD2 -0.22 -0.06 -0.10 -0.04 7.15 6.72 2ckuA12 TYR 117 HE2 -0.45 0.06 -0.09 -0.04 6.85 6.33 2ckuA12 LYS 118 H 0.16 0.10 0.11 -0.55 8.42 8.23 2ckuA12 LYS 118 HA 0.08 0.13 0.74 -0.75 4.32 4.52 2ckuA12 LYS 118 HB2 0.07 0.01 0.05 -0.04 1.87 1.96 2ckuA12 LYS 118 HB3 0.08 0.07 -0.00 -0.04 1.79 1.90 2ckuA12 LYS 118 HG2 0.04 0.06 0.12 -0.04 1.46 1.64 2ckuA12 LYS 118 HG3 0.04 0.02 0.12 -0.04 1.46 1.60 2ckuA12 LYS 118 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 2ckuA12 LYS 118 HD3 0.04 0.02 0.00 -0.04 1.68 1.70 2ckuA12 LYS 118 HE2 0.02 0.02 0.01 -0.04 2.99 3.01 2ckuA12 LYS 118 HE3 0.02 0.01 -0.03 -0.04 2.99 2.94 2ckuA12 ILE 119 H 0.06 0.20 0.22 -0.55 8.25 8.18 2ckuA12 ILE 119 HA 0.10 0.01 0.56 -0.75 4.18 4.09 2ckuA12 ILE 119 HB 0.04 0.02 0.23 -0.04 1.89 2.13 2ckuA12 ILE 119 HG12 0.03 -0.03 0.32 -0.04 1.49 1.77 2ckuA12 ILE 119 HG13 0.01 0.10 0.15 -0.04 1.21 1.43 2ckuA12 ILE 119 HG23 0.04 -0.02 0.01 -0.04 0.93 0.91 2ckuA12 ILE 119 HD13 0.04 -0.08 -0.20 -0.04 0.88 0.60 2ckuA12 GLY 120 H 0.12 0.49 0.39 -0.55 8.43 8.89 2ckuA12 GLY 120 HA2 0.06 0.09 0.61 -0.51 4.01 4.27 2ckuA12 GLY 120 HA3 0.08 0.01 0.47 -0.51 4.01 4.06 2ckuA12 ASP 121 H 0.16 0.21 -0.54 -0.55 8.40 7.69 2ckuA12 ASP 121 HA 0.14 0.05 0.37 -0.75 4.63 4.44 2ckuA12 ASP 121 HB2 0.23 0.23 0.08 -0.04 2.71 3.20 2ckuA12 ASP 121 HB3 0.30 0.07 -0.06 -0.04 2.70 2.96 2ckuA12 THR 122 H 0.17 0.17 0.22 -0.55 8.28 8.29 2ckuA12 THR 122 HA 0.01 0.22 0.96 -0.75 4.39 4.82 2ckuA12 THR 122 HB -0.12 0.09 0.18 -0.04 4.32 4.42 2ckuA12 THR 122 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.11 2ckuA12 TRP 123 H -0.46 0.30 0.02 -0.55 7.97 7.28 2ckuA12 TRP 123 HA 0.01 0.20 0.75 -0.75 4.62 4.82 2ckuA12 TRP 123 HB2 0.00 0.03 0.08 -0.04 3.23 3.30 2ckuA12 TRP 123 HB3 0.02 0.04 -0.19 -0.04 3.23 3.05 2ckuA12 TRP 123 HD1 -0.09 0.02 0.02 -0.04 7.22 7.12 2ckuA12 TRP 123 HE1 -0.26 -0.01 -0.07 -0.04 10.20 9.82 2ckuA12 TRP 123 HE3 -0.13 -0.10 -0.48 -0.04 7.59 6.84 2ckuA12 TRP 123 HZ2 -0.63 -0.04 -0.10 -0.04 7.44 6.64 2ckuA12 TRP 123 HZ3 -0.12 0.05 -0.50 -0.04 7.13 6.52 2ckuA12 TRP 123 HH2 -0.16 0.05 -0.10 -0.04 7.19 6.95 2ckuA12 ARG 124 H -0.10 0.12 -0.05 -0.55 8.46 7.88 2ckuA12 ARG 124 HA -0.27 -0.19 0.56 -0.75 4.34 3.69 2ckuA12 ARG 124 HB2 -0.06 0.00 0.14 -0.04 1.90 1.95 2ckuA12 ARG 124 HB3 -0.10 0.09 0.02 -0.04 1.80 1.77 2ckuA12 ARG 124 HG2 -0.12 0.04 0.03 -0.04 1.67 1.59 2ckuA12 ARG 124 HG3 -0.22 -0.15 0.16 -0.04 1.67 1.42 2ckuA12 ARG 124 HD2 -0.09 0.04 0.01 -0.04 3.22 3.14 2ckuA12 ARG 124 HD3 -0.12 -0.08 0.04 -0.04 3.22 3.02 2ckuA12 ARG 125 H -0.12 0.18 0.34 -0.55 8.46 8.31 2ckuA12 ARG 125 HA 0.02 0.10 0.76 -0.75 4.34 4.46 2ckuA12 ARG 125 HB2 0.10 -0.01 0.07 -0.04 1.90 2.02 2ckuA12 ARG 125 HB3 0.07 0.00 0.07 -0.04 1.80 1.90 2ckuA12 ARG 125 HG2 0.07 -0.02 0.05 -0.04 1.67 1.73 2ckuA12 ARG 125 HG3 0.12 0.10 -0.47 -0.04 1.67 1.38 2ckuA12 ARG 125 HD2 0.20 -0.01 -0.03 -0.04 3.22 3.34 2ckuA12 ARG 125 HD3 0.09 -0.03 -0.01 -0.04 3.22 3.23 2ckuA12 PRO 126 HA 0.08 -0.11 0.46 -0.51 4.44 4.36 2ckuA12 PRO 126 HB2 0.06 0.05 -0.02 -0.04 2.28 2.33 2ckuA12 PRO 126 HB3 0.07 0.06 0.04 -0.04 2.02 2.15 2ckuA12 PRO 126 HG2 0.04 0.05 0.06 -0.04 2.03 2.14 2ckuA12 PRO 126 HG3 0.04 0.01 0.07 -0.04 2.03 2.11 2ckuA12 PRO 126 HD2 0.04 0.12 0.20 -0.04 3.68 4.01 2ckuA12 PRO 126 HD3 0.03 0.14 0.18 -0.04 3.65 3.96 2ckuA12 HIS 127 H 0.23 0.57 0.36 -0.55 8.41 9.03 2ckuA12 HIS 127 HA 0.07 0.04 0.56 -0.75 4.63 4.55 2ckuA12 HIS 127 HB2 0.38 0.07 0.07 -0.04 3.26 3.74 2ckuA12 HIS 127 HB3 0.10 -0.04 0.04 -0.04 3.20 3.25 2ckuA12 HIS 127 HD2 0.03 -0.00 -0.14 -0.04 6.97 6.82 2ckuA12 HIS 127 HE1 0.06 0.10 0.00 -0.04 7.75 7.87 2ckuA12 GLU 128 H 0.37 0.11 0.22 -0.55 8.60 8.76 2ckuA12 GLU 128 HA -0.01 0.17 0.48 -0.75 4.29 4.17 2ckuA12 GLU 128 HB2 0.07 -0.07 0.13 -0.04 2.09 2.17 2ckuA12 GLU 128 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 2ckuA12 GLU 128 HG2 0.06 0.06 0.02 -0.04 2.34 2.44 2ckuA12 GLU 128 HG3 0.12 0.01 0.07 -0.04 2.34 2.50 2ckuA12 THR 129 H -1.17 -0.02 -0.07 -0.55 8.28 6.48 2ckuA12 THR 129 HA -0.22 0.27 0.84 -0.75 4.39 4.52 2ckuA12 THR 129 HB -0.12 0.03 0.17 -0.04 4.32 4.35 2ckuA12 THR 129 HG23 -0.05 0.01 -0.11 -0.04 1.22 1.03 2ckuA12 GLY 130 H -0.55 0.22 -0.36 -0.55 8.43 7.20 2ckuA12 GLY 130 HA2 -0.10 -0.05 0.26 -0.51 4.01 3.61 2ckuA12 GLY 130 HA3 -0.22 0.22 0.75 -0.51 4.01 4.25 2ckuA12 GLY 131 H -0.36 0.15 0.08 -0.55 8.43 7.75 2ckuA12 GLY 131 HA2 -0.08 0.03 0.36 -0.51 4.01 3.80 2ckuA12 GLY 131 HA3 -0.04 0.27 0.85 -0.51 4.01 4.58 2ckuA12 TYR 132 H 0.09 0.10 -0.23 -0.55 8.29 7.70 2ckuA12 TYR 132 HA 0.02 0.24 0.78 -0.75 4.56 4.84 2ckuA12 TYR 132 HB2 0.00 0.22 0.09 -0.04 3.06 3.33 2ckuA12 TYR 132 HB3 0.02 0.06 -0.08 -0.04 2.98 2.93 2ckuA12 TYR 132 HD2 0.05 -0.01 -0.16 -0.04 7.15 6.99 2ckuA12 TYR 132 HE2 -0.07 0.01 -0.10 -0.04 6.85 6.65 2ckuA12 MET 133 H 0.10 0.25 0.12 -0.55 8.47 8.39 2ckuA12 MET 133 HA 0.07 -0.01 0.60 -0.75 4.52 4.42 2ckuA12 MET 133 HB2 -0.04 0.01 0.09 -0.04 2.15 2.17 2ckuA12 MET 133 HB3 -0.01 0.08 -0.06 -0.04 2.03 2.00 2ckuA12 MET 133 HG2 0.04 0.00 -0.02 -0.04 2.63 2.61 2ckuA12 MET 133 HG3 0.03 0.00 0.10 -0.04 2.56 2.65 2ckuA12 MET 133 HE3 0.02 0.00 0.00 -0.04 2.10 2.08 2ckuA12 LEU 134 H 0.04 0.13 0.09 -0.55 8.37 8.08 2ckuA12 LEU 134 HA -0.23 0.02 0.59 -0.75 4.35 3.98 2ckuA12 LEU 134 HB2 0.01 -0.11 0.01 -0.04 1.64 1.51 2ckuA12 LEU 134 HB3 -0.02 0.34 -0.06 -0.04 1.64 1.86 2ckuA12 LEU 134 HG -0.20 -0.01 -0.25 -0.04 1.64 1.14 2ckuA12 LEU 134 HD13 -0.37 -0.01 -0.09 -0.04 0.93 0.42 2ckuA12 LEU 134 HD23 -0.14 0.01 -0.05 -0.04 0.89 0.67 2ckuA12 GLU 135 H -0.21 0.13 -0.09 -0.55 8.60 7.88 2ckuA12 GLU 135 HA -0.23 0.08 0.95 -0.75 4.29 4.34 2ckuA12 GLU 135 HB2 -0.17 0.07 0.15 -0.04 2.09 2.10 2ckuA12 GLU 135 HB3 -0.16 0.03 0.02 -0.04 1.99 1.84 2ckuA12 GLU 135 HG2 -0.12 0.03 -0.22 -0.04 2.34 1.99 2ckuA12 GLU 135 HG3 -0.14 0.03 -0.24 -0.04 2.34 1.94 2ckuA12 CYS 136 H -0.54 0.12 0.06 -0.55 8.50 7.59 2ckuA12 CYS 136 HA -0.38 0.27 0.99 -0.75 4.58 4.70 2ckuA12 CYS 136 HB2 -1.70 0.00 -0.06 -0.04 2.97 1.17 2ckuA12 CYS 136 HB3 -0.98 0.08 -0.02 -0.04 2.97 2.00 2ckuA12 VAL 137 H -0.31 0.30 0.32 -0.55 8.24 8.00 2ckuA12 VAL 137 HA -0.20 0.28 0.90 -0.75 4.13 4.36 2ckuA12 VAL 137 HB -0.11 0.05 -0.04 -0.04 2.12 1.98 2ckuA12 VAL 137 HG13 0.03 -0.08 -0.14 -0.04 0.97 0.74 2ckuA12 VAL 137 HG23 -0.02 -0.00 0.00 -0.04 0.95 0.89 2ckuA12 CYS 138 H 0.16 0.26 0.07 -0.55 8.50 8.44 2ckuA12 CYS 138 HA 0.51 0.15 0.98 -0.75 4.58 5.46 2ckuA12 CYS 138 HB2 0.56 0.12 -0.13 -0.04 2.97 3.47 2ckuA12 CYS 138 HB3 0.27 -0.15 0.19 -0.04 2.97 3.25 2ckuA12 LEU 139 H 0.20 0.72 0.32 -0.55 8.37 9.06 2ckuA12 LEU 139 HA 0.06 0.10 0.97 -0.75 4.35 4.74 2ckuA12 LEU 139 HB2 -0.00 0.12 0.12 -0.04 1.64 1.84 2ckuA12 LEU 139 HB3 -0.00 -0.06 0.01 -0.04 1.64 1.54 2ckuA12 LEU 139 HG 0.06 -0.08 -0.29 -0.04 1.64 1.29 2ckuA12 LEU 139 HD13 0.00 0.01 -0.16 -0.04 0.93 0.74 2ckuA12 LEU 139 HD23 0.02 0.02 -0.04 -0.04 0.89 0.84 2ckuA12 GLY 140 H 0.04 0.25 0.05 -0.55 8.43 8.23 2ckuA12 GLY 140 HA2 0.03 0.09 0.21 -0.51 4.01 3.83 2ckuA12 GLY 140 HA3 -0.01 -0.02 0.98 -0.51 4.01 4.45 2ckuA12 ASN 141 H -0.04 0.03 0.04 -0.55 8.53 8.01 2ckuA12 ASN 141 HA -0.02 0.26 0.82 -0.75 4.76 5.07 2ckuA12 ASN 141 HB2 -0.03 -0.05 0.06 -0.04 2.88 2.81 2ckuA12 ASN 141 HB3 -0.03 0.06 -0.04 -0.04 2.79 2.74 2ckuA12 ASN 141 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 2ckuA12 ASN 141 HD22 -0.02 0.03 0.01 -0.04 7.74 7.71 2ckuA12 GLY 142 H -0.05 -0.11 0.13 -0.55 8.43 7.85 2ckuA12 GLY 142 HA2 -0.04 0.10 0.36 -0.51 4.01 3.92 2ckuA12 GLY 142 HA3 -0.05 0.16 0.42 -0.51 4.01 4.04 2ckuA12 LYS 143 H -0.06 -0.10 0.10 -0.55 8.42 7.81 2ckuA12 LYS 143 HA -0.06 0.16 0.47 -0.75 4.32 4.13 2ckuA12 LYS 143 HB2 -0.11 0.07 -0.01 -0.04 1.87 1.77 2ckuA12 LYS 143 HB3 -0.07 0.22 0.07 -0.04 1.79 1.97 2ckuA12 LYS 143 HG2 -0.09 -0.24 -0.20 -0.04 1.46 0.89 2ckuA12 LYS 143 HG3 -0.16 -0.03 -0.06 -0.04 1.46 1.17 2ckuA12 LYS 143 HD2 -0.13 0.04 -0.07 -0.04 1.69 1.49 2ckuA12 LYS 143 HD3 -0.08 0.08 -0.07 -0.04 1.68 1.58 2ckuA12 LYS 143 HE2 -0.06 0.00 -0.07 -0.04 2.99 2.81 2ckuA12 LYS 143 HE3 -0.09 -0.06 -0.03 -0.04 2.99 2.77 2ckuA12 GLY 144 H -0.12 -0.15 0.24 -0.55 8.43 7.85 2ckuA12 GLY 144 HA2 -0.11 0.24 0.88 -0.51 4.01 4.51 2ckuA12 GLY 144 HA3 -0.08 0.03 0.42 -0.51 4.01 3.88 2ckuA12 GLU 145 H -0.23 0.20 0.37 -0.55 8.60 8.39 2ckuA12 GLU 145 HA -1.09 0.21 0.89 -0.75 4.29 3.55 2ckuA12 GLU 145 HB2 -0.27 -0.09 0.05 -0.04 2.09 1.75 2ckuA12 GLU 145 HB3 -0.19 -0.02 0.06 -0.04 1.99 1.79 2ckuA12 GLU 145 HG2 -0.25 0.17 0.11 -0.04 2.34 2.32 2ckuA12 GLU 145 HG3 -0.38 0.02 0.10 -0.04 2.34 2.05 2ckuA12 TRP 146 H -0.82 0.18 0.22 -0.55 7.97 7.00 2ckuA12 TRP 146 HA 0.08 0.06 0.94 -0.75 4.62 4.94 2ckuA12 TRP 146 HB2 0.12 -0.05 0.03 -0.04 3.23 3.29 2ckuA12 TRP 146 HB3 0.36 0.23 0.20 -0.04 3.23 3.98 2ckuA12 TRP 146 HD1 0.09 -0.03 -0.02 -0.04 7.22 7.22 2ckuA12 TRP 146 HE1 0.06 -0.01 0.01 -0.04 10.20 10.22 2ckuA12 TRP 146 HE3 0.11 -0.04 -0.28 -0.04 7.59 7.33 2ckuA12 TRP 146 HZ2 0.01 -0.04 0.01 -0.04 7.44 7.38 2ckuA12 TRP 146 HZ3 -0.00 -0.06 -0.17 -0.04 7.13 6.86 2ckuA12 TRP 146 HH2 -0.01 0.04 0.02 -0.04 7.19 7.20 2ckuA12 THR 147 H 0.14 0.30 0.16 -0.55 8.28 8.34 2ckuA12 THR 147 HA 0.05 0.14 0.78 -0.75 4.39 4.61 2ckuA12 THR 147 HB 0.02 -0.06 -0.26 -0.04 4.32 3.99 2ckuA12 THR 147 HG23 -0.03 -0.00 -0.17 -0.04 1.22 0.98 2ckuA12 CYS 148 H -0.03 0.22 0.19 -0.55 8.50 8.34 2ckuA12 CYS 148 HA -0.17 0.40 1.20 -0.75 4.58 5.26 2ckuA12 CYS 148 HB2 -0.14 -0.04 -0.09 -0.04 2.97 2.66 2ckuA12 CYS 148 HB3 -0.21 0.02 -0.36 -0.04 2.97 2.38 2ckuA12 LYS 149 H -0.16 0.54 0.22 -0.55 8.42 8.47 2ckuA12 LYS 149 HA -0.12 0.18 0.87 -0.75 4.32 4.49 2ckuA12 LYS 149 HB2 -0.11 -0.02 0.13 -0.04 1.87 1.83 2ckuA12 LYS 149 HB3 -0.10 0.05 0.06 -0.04 1.79 1.76 2ckuA12 LYS 149 HG2 -0.07 0.06 -0.01 -0.04 1.46 1.40 2ckuA12 LYS 149 HG3 -0.08 -0.07 -0.43 -0.04 1.46 0.84 2ckuA12 LYS 149 HD2 -0.06 -0.01 -0.06 -0.04 1.69 1.51 2ckuA12 LYS 149 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.57 2ckuA12 LYS 149 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 2ckuA12 LYS 149 HE3 -0.04 -0.02 -0.09 -0.04 2.99 2.79 2ckuA12 PRO 150 HA -0.39 0.15 0.56 -0.51 4.44 4.26 2ckuA12 PRO 150 HB2 -1.89 0.02 -0.12 -0.04 2.28 0.25 2ckuA12 PRO 150 HB3 -0.70 -0.05 -0.04 -0.04 2.02 1.19 2ckuA12 PRO 150 HG2 -0.26 0.05 -0.02 -0.04 2.03 1.76 2ckuA12 PRO 150 HG3 -0.20 0.01 -0.02 -0.04 2.03 1.78 2ckuA12 PRO 150 HD2 -0.15 0.14 0.17 -0.04 3.68 3.81 2ckuA12 PRO 150 HD3 -0.21 0.10 -0.08 -0.04 3.65 3.42 2ckuA12 ILE 151 H -0.46 0.36 0.08 -0.55 8.25 7.68 2ckuA12 ILE 151 HA -0.16 0.25 0.67 -0.75 4.18 4.18 2ckuA12 ILE 151 HB -0.10 -0.01 0.08 -0.04 1.89 1.81 2ckuA12 ILE 151 HG12 -0.09 -0.01 -0.08 -0.04 1.49 1.28 2ckuA12 ILE 151 HG13 -0.14 0.17 -0.57 -0.04 1.21 0.62 2ckuA12 ILE 151 HG23 -0.05 0.01 0.04 -0.04 0.93 0.88 2ckuA12 ILE 151 HD13 -0.14 0.05 -0.01 -0.04 0.88 0.74