============================================================================= 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 -8.877 5.837 -17.889 -99.200 -91.000 TYR 8 0.840 -3.185 11.087 -12.466 -99.200 -91.000 TYR 13 0.840 -10.683 4.302 -10.975 -99.200 -91.000 TYR 19 0.840 -8.445 4.288 -7.870 -99.200 -91.000 TRP 28 1.040 -1.456 10.022 -3.197 -99.200 -91.000 TRP6 28 1.020 -2.682 11.976 -2.730 -99.200 -91.000 HIS 49 0.900 5.224 6.596 1.302 -99.200 -91.000 TYR 55 0.840 8.500 1.250 6.897 -99.200 -91.000 TRP 61 1.040 11.947 1.888 8.922 -99.200 -91.000 TRP6 61 1.020 10.376 3.470 9.695 -99.200 -91.000 HIS 65 0.900 22.134 6.551 7.739 -99.200 -91.000 TYR 70 0.840 25.473 5.337 11.630 -99.200 -91.000 TRP 84 1.040 10.236 9.678 8.362 -99.200 -91.000 TRP6 84 1.020 8.535 9.231 6.790 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ckuA4 GLU 63 HA 0.01 -0.10 0.21 -0.75 4.29 3.66 2ckuA4 GLU 63 HB2 0.01 0.01 0.01 -0.04 2.09 2.08 2ckuA4 GLU 63 HB3 0.02 -0.05 0.03 -0.04 1.99 1.94 2ckuA4 GLU 63 HG2 0.01 -0.04 0.07 -0.04 2.34 2.35 2ckuA4 GLU 63 HG3 0.01 0.02 0.05 -0.04 2.34 2.37 2ckuA4 GLU 64 H 0.02 0.00 0.11 -0.55 8.60 8.18 2ckuA4 GLU 64 HA 0.01 0.16 0.53 -0.75 4.29 4.24 2ckuA4 GLU 64 HB2 0.03 -0.11 0.06 -0.04 2.09 2.02 2ckuA4 GLU 64 HB3 0.02 0.01 -0.11 -0.04 1.99 1.87 2ckuA4 GLU 64 HG2 0.01 0.15 -0.05 -0.04 2.34 2.41 2ckuA4 GLU 64 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 2ckuA4 THR 65 H 0.02 0.19 0.10 -0.55 8.28 8.04 2ckuA4 THR 65 HA 0.05 0.42 0.88 -0.75 4.39 4.98 2ckuA4 THR 65 HB -0.00 -0.06 -0.17 -0.04 4.32 4.05 2ckuA4 THR 65 HG23 0.00 0.03 -0.27 -0.04 1.22 0.94 2ckuA4 CYS 66 H 0.10 0.75 0.31 -0.55 8.50 9.11 2ckuA4 CYS 66 HA 0.09 0.26 0.87 -0.75 4.58 5.05 2ckuA4 CYS 66 HB2 0.26 -0.06 -0.34 -0.04 2.97 2.79 2ckuA4 CYS 66 HB3 0.10 0.01 -0.55 -0.04 2.97 2.50 2ckuA4 PHE 67 H 0.14 0.29 0.09 -0.55 8.34 8.31 2ckuA4 PHE 67 HA -0.27 0.24 0.92 -0.75 4.62 4.76 2ckuA4 PHE 67 HB2 -0.12 0.03 -0.19 -0.04 3.15 2.83 2ckuA4 PHE 67 HB3 -0.06 0.02 0.06 -0.04 3.06 3.03 2ckuA4 PHE 67 HD2 -0.13 -0.02 -0.34 -0.04 7.28 6.75 2ckuA4 PHE 67 HE2 -0.07 0.15 -0.36 -0.04 7.38 7.06 2ckuA4 PHE 67 HZ -0.04 0.08 -0.12 -0.04 7.32 7.20 2ckuA4 ASP 68 H -0.57 0.43 0.02 -0.55 8.40 7.73 2ckuA4 ASP 68 HA -0.31 0.21 0.89 -0.75 4.63 4.67 2ckuA4 ASP 68 HB2 0.12 0.08 -0.04 -0.04 2.71 2.83 2ckuA4 ASP 68 HB3 -0.01 -0.05 0.19 -0.04 2.70 2.79 2ckuA4 LYS 69 H -0.29 0.32 0.01 -0.55 8.42 7.92 2ckuA4 LYS 69 HA -0.20 0.07 0.22 -0.75 4.32 3.66 2ckuA4 LYS 69 HB2 0.22 0.06 0.05 -0.04 1.87 2.16 2ckuA4 LYS 69 HB3 0.21 0.04 0.07 -0.04 1.79 2.07 2ckuA4 LYS 69 HG2 0.08 -0.10 -0.03 -0.04 1.46 1.37 2ckuA4 LYS 69 HG3 0.26 0.05 -0.30 -0.04 1.46 1.44 2ckuA4 LYS 69 HD2 0.13 0.02 -0.03 -0.04 1.69 1.78 2ckuA4 LYS 69 HD3 0.12 0.02 0.00 -0.04 1.68 1.77 2ckuA4 LYS 69 HE2 0.25 -0.02 -0.02 -0.04 2.99 3.16 2ckuA4 LYS 69 HE3 0.22 0.01 -0.06 -0.04 2.99 3.11 2ckuA4 TYR 70 H -0.17 -0.07 -0.76 -0.55 8.29 6.74 2ckuA4 TYR 70 HA -0.04 0.10 0.36 -0.75 4.56 4.23 2ckuA4 TYR 70 HB2 -0.04 -0.06 -0.01 -0.04 3.06 2.92 2ckuA4 TYR 70 HB3 -0.05 0.04 -0.06 -0.04 2.98 2.87 2ckuA4 TYR 70 HD2 -0.09 -0.02 -0.15 -0.04 7.15 6.85 2ckuA4 TYR 70 HE2 -0.11 0.02 -0.04 -0.04 6.85 6.68 2ckuA4 THR 71 H -0.02 0.19 -0.02 -0.55 8.28 7.88 2ckuA4 THR 71 HA 0.05 0.16 0.67 -0.75 4.39 4.51 2ckuA4 THR 71 HB 0.04 0.05 0.06 -0.04 4.32 4.42 2ckuA4 THR 71 HG23 0.21 -0.01 -0.00 -0.04 1.22 1.37 2ckuA4 GLY 72 H -0.31 0.35 0.07 -0.55 8.43 8.00 2ckuA4 GLY 72 HA2 0.05 0.22 0.73 -0.51 4.01 4.50 2ckuA4 GLY 72 HA3 0.05 -0.02 0.16 -0.51 4.01 3.70 2ckuA4 ASN 73 H -0.28 0.03 0.01 -0.55 8.53 7.73 2ckuA4 ASN 73 HA -0.04 0.20 0.90 -0.75 4.76 5.07 2ckuA4 ASN 73 HB2 -0.14 -0.06 -0.04 -0.04 2.88 2.60 2ckuA4 ASN 73 HB3 -0.24 0.15 -0.07 -0.04 2.79 2.59 2ckuA4 ASN 73 HD21 -0.08 0.01 0.06 -0.04 7.03 6.98 2ckuA4 ASN 73 HD22 -0.03 -0.01 0.00 -0.04 7.74 7.67 2ckuA4 THR 74 H -0.17 0.12 0.12 -0.55 8.28 7.81 2ckuA4 THR 74 HA -0.53 0.26 0.80 -0.75 4.39 4.16 2ckuA4 THR 74 HB -0.11 -0.01 -0.12 -0.04 4.32 4.05 2ckuA4 THR 74 HG23 -0.00 -0.04 -0.28 -0.04 1.22 0.86 2ckuA4 TYR 75 H -0.22 0.57 0.33 -0.55 8.29 8.42 2ckuA4 TYR 75 HA -0.04 0.13 0.87 -0.75 4.56 4.77 2ckuA4 TYR 75 HB2 0.00 -0.06 0.04 -0.04 3.06 3.00 2ckuA4 TYR 75 HB3 0.01 0.05 -0.00 -0.04 2.98 2.99 2ckuA4 TYR 75 HD2 -0.19 -0.02 -0.23 -0.04 7.15 6.67 2ckuA4 TYR 75 HE2 -0.66 -0.11 -0.17 -0.04 6.85 5.87 2ckuA4 ARG 76 H 0.09 0.11 0.08 -0.55 8.46 8.19 2ckuA4 ARG 76 HA 0.05 0.30 0.63 -0.75 4.34 4.57 2ckuA4 ARG 76 HB2 0.04 -0.05 0.07 -0.04 1.90 1.92 2ckuA4 ARG 76 HB3 0.04 0.10 0.03 -0.04 1.80 1.93 2ckuA4 ARG 76 HG2 0.02 -0.05 -0.04 -0.04 1.67 1.57 2ckuA4 ARG 76 HG3 0.02 0.04 -0.17 -0.04 1.67 1.51 2ckuA4 ARG 76 HD2 0.01 -0.04 -0.08 -0.04 3.22 3.07 2ckuA4 ARG 76 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.16 2ckuA4 VAL 77 H 0.04 0.12 0.15 -0.55 8.24 8.00 2ckuA4 VAL 77 HA 0.05 0.16 0.44 -0.75 4.13 4.03 2ckuA4 VAL 77 HB 0.03 0.03 0.12 -0.04 2.12 2.25 2ckuA4 VAL 77 HG13 0.02 -0.04 0.09 -0.04 0.97 1.00 2ckuA4 VAL 77 HG23 0.03 0.00 0.11 -0.04 0.95 1.05 2ckuA4 GLY 78 H 0.04 0.48 0.37 -0.55 8.43 8.77 2ckuA4 GLY 78 HA2 0.03 0.03 0.45 -0.51 4.01 4.01 2ckuA4 GLY 78 HA3 0.02 -0.03 0.32 -0.51 4.01 3.81 2ckuA4 ASP 79 H 0.06 0.25 0.05 -0.55 8.40 8.22 2ckuA4 ASP 79 HA 0.07 0.16 0.92 -0.75 4.63 5.03 2ckuA4 ASP 79 HB2 0.14 0.27 0.04 -0.04 2.71 3.12 2ckuA4 ASP 79 HB3 0.17 0.02 -0.04 -0.04 2.70 2.81 2ckuA4 THR 80 H 0.07 0.18 0.18 -0.55 8.28 8.16 2ckuA4 THR 80 HA 0.00 0.31 1.16 -0.75 4.39 5.11 2ckuA4 THR 80 HB -0.03 0.04 0.00 -0.04 4.32 4.29 2ckuA4 THR 80 HG23 -0.00 -0.02 -0.14 -0.04 1.22 1.02 2ckuA4 TYR 81 H -0.22 0.89 0.43 -0.55 8.29 8.83 2ckuA4 TYR 81 HA 0.00 0.08 0.53 -0.75 4.56 4.42 2ckuA4 TYR 81 HB2 0.03 -0.06 0.13 -0.04 3.06 3.12 2ckuA4 TYR 81 HB3 0.02 0.12 -0.21 -0.04 2.98 2.87 2ckuA4 TYR 81 HD2 -0.16 0.09 -0.34 -0.04 7.15 6.70 2ckuA4 TYR 81 HE2 -0.53 -0.03 -0.26 -0.04 6.85 5.99 2ckuA4 GLU 82 H 0.21 0.20 0.18 -0.55 8.60 8.64 2ckuA4 GLU 82 HA -0.06 0.37 1.22 -0.75 4.29 5.06 2ckuA4 GLU 82 HB2 0.07 -0.02 0.10 -0.04 2.09 2.20 2ckuA4 GLU 82 HB3 0.04 0.01 0.04 -0.04 1.99 2.04 2ckuA4 GLU 82 HG2 0.00 -0.00 -0.07 -0.04 2.34 2.23 2ckuA4 GLU 82 HG3 -0.01 0.03 -0.30 -0.04 2.34 2.02 2ckuA4 ARG 83 H 0.05 0.46 0.25 -0.55 8.46 8.67 2ckuA4 ARG 83 HA 0.15 0.27 0.89 -0.75 4.34 4.90 2ckuA4 ARG 83 HB2 0.22 0.03 -0.08 -0.04 1.90 2.03 2ckuA4 ARG 83 HB3 -0.00 -0.03 0.00 -0.04 1.80 1.73 2ckuA4 ARG 83 HG2 0.00 -0.01 -0.11 -0.04 1.67 1.51 2ckuA4 ARG 83 HG3 -0.06 -0.13 -0.38 -0.04 1.67 1.07 2ckuA4 ARG 83 HD2 0.14 0.13 -0.14 -0.04 3.22 3.30 2ckuA4 ARG 83 HD3 0.33 -0.10 -0.13 -0.04 3.22 3.28 2ckuA4 PRO 84 HA 0.15 0.20 0.35 -0.51 4.44 4.63 2ckuA4 PRO 84 HB2 0.05 -0.03 0.09 -0.04 2.28 2.35 2ckuA4 PRO 84 HB3 0.07 0.01 -0.04 -0.04 2.02 2.02 2ckuA4 PRO 84 HG2 0.03 0.04 0.04 -0.04 2.03 2.10 2ckuA4 PRO 84 HG3 0.05 0.07 0.03 -0.04 2.03 2.15 2ckuA4 PRO 84 HD2 0.09 0.09 0.06 -0.04 3.68 3.87 2ckuA4 PRO 84 HD3 0.09 0.20 0.10 -0.04 3.65 4.00 2ckuA4 LYS 85 H 0.01 0.45 -0.07 -0.55 8.42 8.25 2ckuA4 LYS 85 HA -0.22 -0.06 0.35 -0.75 4.32 3.63 2ckuA4 LYS 85 HB2 -1.35 0.04 0.04 -0.04 1.87 0.56 2ckuA4 LYS 85 HB3 -0.83 0.05 -0.10 -0.04 1.79 0.87 2ckuA4 LYS 85 HG2 -0.30 -0.05 -0.05 -0.04 1.46 1.02 2ckuA4 LYS 85 HG3 -0.92 -0.01 -0.06 -0.04 1.46 0.43 2ckuA4 LYS 85 HD2 -0.31 0.01 -0.06 -0.04 1.69 1.29 2ckuA4 LYS 85 HD3 -0.29 -0.02 -0.02 -0.04 1.68 1.31 2ckuA4 LYS 85 HE2 -0.46 -0.01 -0.05 -0.04 2.99 2.43 2ckuA4 LYS 85 HE3 -0.63 0.03 -0.09 -0.04 2.99 2.25 2ckuA4 ASP 86 H -0.15 0.08 0.16 -0.55 8.40 7.94 2ckuA4 ASP 86 HA -0.03 -0.01 0.35 -0.75 4.63 4.18 2ckuA4 ASP 86 HB2 -0.04 -0.05 -0.02 -0.04 2.71 2.56 2ckuA4 ASP 86 HB3 0.08 0.11 0.01 -0.04 2.70 2.86 2ckuA4 SER 87 H 0.02 0.11 -0.09 -0.55 8.46 7.95 2ckuA4 SER 87 HA 0.06 -0.01 0.21 -0.75 4.49 3.99 2ckuA4 SER 87 HB2 0.06 0.13 -0.10 -0.04 3.95 4.00 2ckuA4 SER 87 HB3 0.05 -0.04 0.15 -0.04 3.93 4.05 2ckuA4 MET 88 H 0.16 0.17 -0.65 -0.55 8.47 7.60 2ckuA4 MET 88 HA 0.36 -0.03 0.48 -0.75 4.52 4.57 2ckuA4 MET 88 HB2 0.29 0.12 -0.12 -0.04 2.15 2.41 2ckuA4 MET 88 HB3 0.41 0.20 -0.10 -0.04 2.03 2.51 2ckuA4 MET 88 HG2 -0.01 0.01 -0.24 -0.04 2.63 2.34 2ckuA4 MET 88 HG3 -0.14 -0.11 0.06 -0.04 2.56 2.32 2ckuA4 MET 88 HE3 0.15 -0.01 -0.04 -0.04 2.10 2.16 2ckuA4 ILE 89 H 0.01 0.11 0.04 -0.55 8.25 7.87 2ckuA4 ILE 89 HA 0.15 0.03 0.44 -0.75 4.18 4.05 2ckuA4 ILE 89 HB -0.10 -0.02 0.04 -0.04 1.89 1.77 2ckuA4 ILE 89 HG12 0.07 -0.03 -0.06 -0.04 1.49 1.44 2ckuA4 ILE 89 HG13 0.01 0.02 -0.08 -0.04 1.21 1.13 2ckuA4 ILE 89 HG23 0.00 -0.01 -0.19 -0.04 0.93 0.69 2ckuA4 ILE 89 HD13 0.06 0.00 -0.17 -0.04 0.88 0.73 2ckuA4 TRP 90 H 0.26 0.31 0.24 -0.55 7.97 8.24 2ckuA4 TRP 90 HA -0.09 0.10 0.92 -0.75 4.62 4.79 2ckuA4 TRP 90 HB2 -0.06 0.14 0.21 -0.04 3.23 3.48 2ckuA4 TRP 90 HB3 -0.10 -0.02 -0.14 -0.04 3.23 2.93 2ckuA4 TRP 90 HD1 -0.03 0.23 -0.43 -0.04 7.22 6.95 2ckuA4 TRP 90 HE1 -0.00 0.14 -0.14 -0.04 10.20 10.16 2ckuA4 TRP 90 HE3 -0.06 -0.04 -0.50 -0.04 7.59 6.95 2ckuA4 TRP 90 HZ2 0.00 0.04 -0.06 -0.04 7.44 7.39 2ckuA4 TRP 90 HZ3 -0.02 0.18 -0.15 -0.04 7.13 7.10 2ckuA4 TRP 90 HH2 -0.00 0.02 -0.01 -0.04 7.19 7.16 2ckuA4 ASP 91 H -0.04 0.41 0.17 -0.55 8.40 8.39 2ckuA4 ASP 91 HA -0.09 0.24 1.07 -0.75 4.63 5.09 2ckuA4 ASP 91 HB2 -0.09 -0.08 0.03 -0.04 2.71 2.54 2ckuA4 ASP 91 HB3 -0.09 0.06 0.19 -0.04 2.70 2.83 2ckuA4 CYS 92 H -0.35 0.59 0.30 -0.55 8.50 8.48 2ckuA4 CYS 92 HA -0.17 0.10 1.10 -0.75 4.58 4.86 2ckuA4 CYS 92 HB2 -0.34 -0.09 -0.11 -0.04 2.97 2.38 2ckuA4 CYS 92 HB3 -1.55 -0.02 -0.08 -0.04 2.97 1.28 2ckuA4 THR 93 H -0.13 0.41 0.38 -0.55 8.28 8.39 2ckuA4 THR 93 HA -0.06 0.27 0.95 -0.75 4.39 4.79 2ckuA4 THR 93 HB -0.03 -0.00 -0.01 -0.04 4.32 4.24 2ckuA4 THR 93 HG23 -0.00 -0.01 -0.22 -0.04 1.22 0.95 2ckuA4 CYS 94 H 0.03 0.42 0.24 -0.55 8.50 8.63 2ckuA4 CYS 94 HA 0.02 0.10 1.18 -0.75 4.58 5.13 2ckuA4 CYS 94 HB2 0.06 0.06 0.06 -0.04 2.97 3.11 2ckuA4 CYS 94 HB3 0.12 0.13 -0.02 -0.04 2.97 3.16 2ckuA4 ILE 95 H 0.02 0.26 0.23 -0.55 8.25 8.21 2ckuA4 ILE 95 HA 0.02 -0.03 0.73 -0.75 4.18 4.14 2ckuA4 ILE 95 HB 0.01 0.04 0.07 -0.04 1.89 1.98 2ckuA4 ILE 95 HG12 0.01 0.02 -0.04 -0.04 1.49 1.44 2ckuA4 ILE 95 HG13 0.01 -0.03 -0.04 -0.04 1.21 1.11 2ckuA4 ILE 95 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 2ckuA4 ILE 95 HD13 0.00 -0.01 -0.21 -0.04 0.88 0.62 2ckuA4 GLY 96 H 0.02 0.06 0.13 -0.55 8.43 8.09 2ckuA4 GLY 96 HA2 0.02 -0.06 0.40 -0.51 4.01 3.86 2ckuA4 GLY 96 HA3 0.03 0.09 0.44 -0.51 4.01 4.06 2ckuA4 ALA 97 H 0.02 0.07 0.07 -0.55 8.40 8.01 2ckuA4 ALA 97 HA 0.01 -0.02 0.40 -0.75 4.34 3.98 2ckuA4 ALA 97 HB3 0.01 0.06 -0.00 -0.04 1.41 1.44 2ckuA4 GLY 98 H 0.01 0.13 0.09 -0.55 8.43 8.11 2ckuA4 GLY 98 HA2 0.01 0.18 0.76 -0.51 4.01 4.44 2ckuA4 GLY 98 HA3 0.01 0.05 0.32 -0.51 4.01 3.88 2ckuA4 ARG 99 H 0.01 0.27 -0.05 -0.55 8.46 8.14 2ckuA4 ARG 99 HA 0.01 0.14 0.70 -0.75 4.34 4.44 2ckuA4 ARG 99 HB2 0.01 -0.01 0.06 -0.04 1.90 1.93 2ckuA4 ARG 99 HB3 0.01 0.04 0.22 -0.04 1.80 2.02 2ckuA4 ARG 99 HG2 0.01 -0.05 -0.46 -0.04 1.67 1.13 2ckuA4 ARG 99 HG3 0.00 -0.01 -0.04 -0.04 1.67 1.58 2ckuA4 ARG 99 HD2 0.01 0.13 0.15 -0.04 3.22 3.46 2ckuA4 ARG 99 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 2ckuA4 GLY 100 H 0.02 0.02 -0.36 -0.55 8.43 7.57 2ckuA4 GLY 100 HA2 0.05 0.38 0.52 -0.51 4.01 4.44 2ckuA4 GLY 100 HA3 0.05 -0.05 0.03 -0.51 4.01 3.53 2ckuA4 ARG 101 H 0.04 0.40 0.18 -0.55 8.46 8.52 2ckuA4 ARG 101 HA 0.03 0.10 0.88 -0.75 4.34 4.59 2ckuA4 ARG 101 HB2 0.02 0.31 0.13 -0.04 1.90 2.32 2ckuA4 ARG 101 HB3 0.02 -0.10 -0.05 -0.04 1.80 1.63 2ckuA4 ARG 101 HG2 0.01 -0.04 0.05 -0.04 1.67 1.66 2ckuA4 ARG 101 HG3 0.02 -0.02 -0.01 -0.04 1.67 1.61 2ckuA4 ARG 101 HD2 0.01 0.10 0.01 -0.04 3.22 3.30 2ckuA4 ARG 101 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.10 2ckuA4 ILE 102 H 0.01 0.19 0.15 -0.55 8.25 8.05 2ckuA4 ILE 102 HA 0.02 0.13 0.84 -0.75 4.18 4.42 2ckuA4 ILE 102 HB -0.04 0.01 0.12 -0.04 1.89 1.94 2ckuA4 ILE 102 HG12 0.03 -0.06 -0.29 -0.04 1.49 1.12 2ckuA4 ILE 102 HG13 0.12 0.05 -0.30 -0.04 1.21 1.03 2ckuA4 ILE 102 HG23 -0.07 -0.02 -0.19 -0.04 0.93 0.61 2ckuA4 ILE 102 HD13 0.05 -0.00 -0.13 -0.04 0.88 0.75 2ckuA4 SER 103 H -0.02 0.34 0.22 -0.55 8.46 8.45 2ckuA4 SER 103 HA -0.00 0.14 0.91 -0.75 4.49 4.78 2ckuA4 SER 103 HB2 0.00 -0.05 -0.10 -0.04 3.95 3.77 2ckuA4 SER 103 HB3 -0.00 0.01 0.13 -0.04 3.93 4.03 2ckuA4 CYS 104 H 0.01 0.22 0.13 -0.55 8.50 8.32 2ckuA4 CYS 104 HA 0.01 0.16 1.05 -0.75 4.58 5.05 2ckuA4 CYS 104 HB2 0.02 0.01 -0.09 -0.04 2.97 2.87 2ckuA4 CYS 104 HB3 0.10 0.00 -0.09 -0.04 2.97 2.94 2ckuA4 THR 105 H 0.16 0.43 0.21 -0.55 8.28 8.53 2ckuA4 THR 105 HA 0.31 0.10 0.78 -0.75 4.39 4.83 2ckuA4 THR 105 HB -0.06 0.08 0.07 -0.04 4.32 4.37 2ckuA4 THR 105 HG23 0.06 -0.01 -0.14 -0.04 1.22 1.09 2ckuA4 ILE 106 H -0.63 0.12 0.16 -0.55 8.25 7.35 2ckuA4 ILE 106 HA -1.24 -0.01 0.52 -0.75 4.18 2.69 2ckuA4 ILE 106 HB -0.48 0.08 0.06 -0.04 1.89 1.51 2ckuA4 ILE 106 HG12 -2.25 -0.02 0.07 -0.04 1.49 -0.74 2ckuA4 ILE 106 HG13 -0.61 -0.05 0.16 -0.04 1.21 0.67 2ckuA4 ILE 106 HG23 -0.78 0.01 0.13 -0.04 0.93 0.25 2ckuA4 ILE 106 HD13 -0.24 0.02 0.05 -0.04 0.88 0.66 2ckuA4 ALA 107 H -0.43 0.14 0.28 -0.55 8.40 7.84 2ckuA4 ALA 107 HA -0.16 0.12 0.55 -0.75 4.34 4.10 2ckuA4 ALA 107 HB3 -0.15 -0.00 0.05 -0.04 1.41 1.26 2ckuA4 ASN 108 H -0.09 0.12 0.10 -0.55 8.53 8.12 2ckuA4 ASN 108 HA -0.09 0.22 0.63 -0.75 4.76 4.77 2ckuA4 ASN 108 HB2 -0.04 -0.06 0.19 -0.04 2.88 2.93 2ckuA4 ASN 108 HB3 -0.06 0.06 0.10 -0.04 2.79 2.84 2ckuA4 ASN 108 HD21 -0.06 0.05 0.08 -0.04 7.03 7.06 2ckuA4 ASN 108 HD22 -0.04 0.01 0.05 -0.04 7.74 7.72 2ckuA4 ARG 109 H -0.09 0.59 -0.34 -0.55 8.46 8.07 2ckuA4 ARG 109 HA 0.01 -0.02 0.70 -0.75 4.34 4.28 2ckuA4 ARG 109 HB2 -0.07 -0.05 -0.17 -0.04 1.90 1.58 2ckuA4 ARG 109 HB3 0.00 0.38 0.11 -0.04 1.80 2.25 2ckuA4 ARG 109 HG2 -0.00 -0.12 0.10 -0.04 1.67 1.61 2ckuA4 ARG 109 HG3 -0.04 -0.08 -0.48 -0.04 1.67 1.03 2ckuA4 ARG 109 HD2 -0.02 0.09 -0.22 -0.04 3.22 3.03 2ckuA4 ARG 109 HD3 -0.02 -0.01 -0.09 -0.04 3.22 3.05 2ckuA4 CYS 110 H 0.11 0.32 0.02 -0.55 8.50 8.41 2ckuA4 CYS 110 HA 0.27 0.23 1.00 -0.75 4.58 5.32 2ckuA4 CYS 110 HB2 0.73 0.04 -0.12 -0.04 2.97 3.58 2ckuA4 CYS 110 HB3 0.21 0.04 -0.10 -0.04 2.97 3.08 2ckuA4 HIS 111 H 0.64 0.29 0.21 -0.55 8.41 9.01 2ckuA4 HIS 111 HA -0.14 0.05 1.00 -0.75 4.63 4.78 2ckuA4 HIS 111 HB2 -0.19 0.11 0.14 -0.04 3.26 3.27 2ckuA4 HIS 111 HB3 -0.07 -0.01 -0.11 -0.04 3.20 2.96 2ckuA4 HIS 111 HD2 -0.05 -0.03 -0.11 -0.04 6.97 6.73 2ckuA4 HIS 111 HE1 0.11 0.06 0.07 -0.04 7.75 7.94 2ckuA4 GLU 112 H -0.39 0.43 0.22 -0.55 8.60 8.31 2ckuA4 GLU 112 HA -0.45 -0.00 0.42 -0.75 4.29 3.50 2ckuA4 GLU 112 HB2 -0.76 0.42 0.33 -0.04 2.09 2.04 2ckuA4 GLU 112 HB3 -1.00 -0.04 -0.13 -0.04 1.99 0.78 2ckuA4 GLU 112 HG2 -0.46 -0.00 -0.00 -0.04 2.34 1.84 2ckuA4 GLU 112 HG3 -0.27 -0.03 -0.06 -0.04 2.34 1.94 2ckuA4 GLY 113 H -0.21 0.20 0.15 -0.55 8.43 8.02 2ckuA4 GLY 113 HA2 -0.08 0.22 0.81 -0.51 4.01 4.46 2ckuA4 GLY 113 HA3 -0.07 0.05 0.36 -0.51 4.01 3.84 2ckuA4 GLY 114 H -0.20 0.05 -0.16 -0.55 8.43 7.57 2ckuA4 GLY 114 HA2 -0.09 0.25 0.85 -0.51 4.01 4.52 2ckuA4 GLY 114 HA3 -0.09 0.02 0.28 -0.51 4.01 3.71 2ckuA4 GLN 115 H -0.30 0.13 -0.16 -0.55 8.47 7.59 2ckuA4 GLN 115 HA -0.22 0.22 0.83 -0.75 4.36 4.45 2ckuA4 GLN 115 HB2 -0.51 0.01 -0.10 -0.04 2.15 1.51 2ckuA4 GLN 115 HB3 -0.41 0.03 0.00 -0.04 2.02 1.60 2ckuA4 GLN 115 HG2 -0.14 0.06 -0.08 -0.04 2.40 2.20 2ckuA4 GLN 115 HG3 -0.14 -0.03 -0.37 -0.04 2.39 1.81 2ckuA4 GLN 115 HE21 -0.09 0.00 -0.02 -0.04 6.97 6.82 2ckuA4 GLN 115 HE22 -0.03 -0.00 -0.04 -0.04 7.69 7.58 2ckuA4 SER 116 H -0.31 0.20 0.10 -0.55 8.46 7.91 2ckuA4 SER 116 HA -0.26 0.06 0.98 -0.75 4.49 4.53 2ckuA4 SER 116 HB2 -0.06 -0.02 -0.07 -0.04 3.95 3.77 2ckuA4 SER 116 HB3 -0.12 -0.00 0.08 -0.04 3.93 3.84 2ckuA4 TYR 117 H -0.20 0.31 0.34 -0.55 8.29 8.19 2ckuA4 TYR 117 HA -0.10 0.11 0.84 -0.75 4.56 4.65 2ckuA4 TYR 117 HB2 -0.21 0.20 0.04 -0.04 3.06 3.05 2ckuA4 TYR 117 HB3 -0.11 -0.07 0.03 -0.04 2.98 2.79 2ckuA4 TYR 117 HD2 -0.51 0.01 -0.11 -0.04 7.15 6.50 2ckuA4 TYR 117 HE2 -0.75 0.15 -0.04 -0.04 6.85 6.17 2ckuA4 LYS 118 H 0.14 0.12 0.16 -0.55 8.42 8.28 2ckuA4 LYS 118 HA 0.05 0.13 0.82 -0.75 4.32 4.57 2ckuA4 LYS 118 HB2 0.07 0.01 0.05 -0.04 1.87 1.95 2ckuA4 LYS 118 HB3 0.04 0.04 0.11 -0.04 1.79 1.93 2ckuA4 LYS 118 HG2 0.01 0.02 -0.17 -0.04 1.46 1.28 2ckuA4 LYS 118 HG3 0.03 0.02 -0.01 -0.04 1.46 1.45 2ckuA4 LYS 118 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2ckuA4 LYS 118 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 2ckuA4 LYS 118 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 2ckuA4 LYS 118 HE3 0.03 0.02 -0.00 -0.04 2.99 2.99 2ckuA4 ILE 119 H 0.04 0.20 0.19 -0.55 8.25 8.14 2ckuA4 ILE 119 HA 0.09 0.02 0.24 -0.75 4.18 3.77 2ckuA4 ILE 119 HB 0.03 0.04 0.13 -0.04 1.89 2.05 2ckuA4 ILE 119 HG12 0.01 0.18 0.24 -0.04 1.49 1.88 2ckuA4 ILE 119 HG13 0.00 -0.06 0.03 -0.04 1.21 1.14 2ckuA4 ILE 119 HG23 0.03 -0.04 -0.14 -0.04 0.93 0.73 2ckuA4 ILE 119 HD13 0.02 -0.05 -0.28 -0.04 0.88 0.54 2ckuA4 GLY 120 H 0.11 0.15 -0.00 -0.55 8.43 8.14 2ckuA4 GLY 120 HA2 0.06 0.07 0.69 -0.51 4.01 4.31 2ckuA4 GLY 120 HA3 0.07 0.15 0.51 -0.51 4.01 4.23 2ckuA4 ASP 121 H 0.14 0.41 -0.29 -0.55 8.40 8.11 2ckuA4 ASP 121 HA 0.12 0.05 0.38 -0.75 4.63 4.42 2ckuA4 ASP 121 HB2 0.16 0.18 0.16 -0.04 2.71 3.18 2ckuA4 ASP 121 HB3 0.21 -0.02 -0.06 -0.04 2.70 2.79 2ckuA4 THR 122 H 0.17 0.22 0.22 -0.55 8.28 8.34 2ckuA4 THR 122 HA 0.08 0.11 0.79 -0.75 4.39 4.61 2ckuA4 THR 122 HB -0.08 0.06 0.11 -0.04 4.32 4.37 2ckuA4 THR 122 HG23 0.01 0.03 -0.09 -0.04 1.22 1.13 2ckuA4 TRP 123 H -0.42 0.51 0.04 -0.55 7.97 7.55 2ckuA4 TRP 123 HA -0.07 0.11 0.71 -0.75 4.62 4.61 2ckuA4 TRP 123 HB2 -0.06 0.02 0.02 -0.04 3.23 3.17 2ckuA4 TRP 123 HB3 -0.27 0.04 -0.22 -0.04 3.23 2.74 2ckuA4 TRP 123 HD1 -0.07 0.01 0.01 -0.04 7.22 7.12 2ckuA4 TRP 123 HE1 -0.20 0.02 -0.03 -0.04 10.20 9.95 2ckuA4 TRP 123 HE3 -0.48 -0.14 -0.49 -0.04 7.59 6.44 2ckuA4 TRP 123 HZ2 -0.49 -0.01 -0.12 -0.04 7.44 6.78 2ckuA4 TRP 123 HZ3 -0.14 0.05 -0.54 -0.04 7.13 6.45 2ckuA4 TRP 123 HH2 0.06 0.03 -0.20 -0.04 7.19 7.04 2ckuA4 ARG 124 H -0.02 0.18 0.04 -0.55 8.46 8.11 2ckuA4 ARG 124 HA -0.24 0.02 1.01 -0.75 4.34 4.37 2ckuA4 ARG 124 HB2 -0.06 -0.01 0.22 -0.04 1.90 2.00 2ckuA4 ARG 124 HB3 -0.10 0.07 0.11 -0.04 1.80 1.84 2ckuA4 ARG 124 HG2 -0.12 0.03 0.01 -0.04 1.67 1.55 2ckuA4 ARG 124 HG3 -0.23 -0.08 0.02 -0.04 1.67 1.34 2ckuA4 ARG 124 HD2 -0.11 0.04 -0.04 -0.04 3.22 3.06 2ckuA4 ARG 124 HD3 -0.11 -0.11 -0.07 -0.04 3.22 2.89 2ckuA4 ARG 125 H -0.05 0.28 0.07 -0.55 8.46 8.21 2ckuA4 ARG 125 HA 0.04 0.14 0.86 -0.75 4.34 4.63 2ckuA4 ARG 125 HB2 0.22 -0.00 0.03 -0.04 1.90 2.10 2ckuA4 ARG 125 HB3 0.11 0.03 0.05 -0.04 1.80 1.95 2ckuA4 ARG 125 HG2 0.09 0.03 -0.01 -0.04 1.67 1.74 2ckuA4 ARG 125 HG3 0.16 -0.10 -0.22 -0.04 1.67 1.47 2ckuA4 ARG 125 HD2 0.20 -0.01 -0.05 -0.04 3.22 3.32 2ckuA4 ARG 125 HD3 0.11 0.02 -0.03 -0.04 3.22 3.28 2ckuA4 PRO 126 HA 0.08 -0.06 0.36 -0.51 4.44 4.31 2ckuA4 PRO 126 HB2 0.08 0.05 -0.08 -0.04 2.28 2.28 2ckuA4 PRO 126 HB3 0.08 0.04 0.06 -0.04 2.02 2.15 2ckuA4 PRO 126 HG2 0.05 0.05 0.05 -0.04 2.03 2.14 2ckuA4 PRO 126 HG3 0.05 0.03 0.07 -0.04 2.03 2.13 2ckuA4 PRO 126 HD2 0.07 0.10 0.17 -0.04 3.68 3.97 2ckuA4 PRO 126 HD3 0.04 0.15 0.21 -0.04 3.65 4.02 2ckuA4 HIS 127 H 0.20 0.24 0.14 -0.55 8.41 8.44 2ckuA4 HIS 127 HA 0.07 0.14 0.92 -0.75 4.63 5.01 2ckuA4 HIS 127 HB2 0.32 0.18 0.02 -0.04 3.26 3.74 2ckuA4 HIS 127 HB3 0.08 -0.04 0.03 -0.04 3.20 3.23 2ckuA4 HIS 127 HD2 0.06 -0.10 0.20 -0.04 6.97 7.09 2ckuA4 HIS 127 HE1 0.07 0.09 -0.13 -0.04 7.75 7.74 2ckuA4 GLU 128 H 0.32 0.18 0.17 -0.55 8.60 8.73 2ckuA4 GLU 128 HA -0.00 0.15 0.47 -0.75 4.29 4.16 2ckuA4 GLU 128 HB2 0.05 0.05 0.09 -0.04 2.09 2.24 2ckuA4 GLU 128 HB3 0.08 -0.05 0.15 -0.04 1.99 2.13 2ckuA4 GLU 128 HG2 -0.03 -0.00 -0.25 -0.04 2.34 2.02 2ckuA4 GLU 128 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 2ckuA4 THR 129 H -0.76 0.01 -0.09 -0.55 8.28 6.89 2ckuA4 THR 129 HA -0.22 0.26 0.83 -0.75 4.39 4.50 2ckuA4 THR 129 HB -0.14 0.03 0.16 -0.04 4.32 4.33 2ckuA4 THR 129 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.07 2ckuA4 GLY 130 H -0.52 0.29 -0.47 -0.55 8.43 7.19 2ckuA4 GLY 130 HA2 -0.16 -0.03 0.25 -0.51 4.01 3.56 2ckuA4 GLY 130 HA3 -0.26 0.18 0.66 -0.51 4.01 4.08 2ckuA4 GLY 131 H -0.31 0.15 0.09 -0.55 8.43 7.82 2ckuA4 GLY 131 HA2 -0.07 0.02 0.37 -0.51 4.01 3.82 2ckuA4 GLY 131 HA3 -0.02 0.26 0.85 -0.51 4.01 4.58 2ckuA4 TYR 132 H 0.11 0.10 -0.25 -0.55 8.29 7.70 2ckuA4 TYR 132 HA 0.02 0.22 0.83 -0.75 4.56 4.87 2ckuA4 TYR 132 HB2 0.01 0.21 0.07 -0.04 3.06 3.30 2ckuA4 TYR 132 HB3 0.02 0.03 -0.09 -0.04 2.98 2.89 2ckuA4 TYR 132 HD2 0.05 -0.01 -0.14 -0.04 7.15 7.01 2ckuA4 TYR 132 HE2 -0.04 0.00 -0.11 -0.04 6.85 6.66 2ckuA4 MET 133 H 0.10 0.19 0.11 -0.55 8.47 8.31 2ckuA4 MET 133 HA 0.06 -0.04 0.44 -0.75 4.52 4.23 2ckuA4 MET 133 HB2 -0.04 -0.01 0.05 -0.04 2.15 2.11 2ckuA4 MET 133 HB3 -0.01 0.11 -0.08 -0.04 2.03 2.00 2ckuA4 MET 133 HG2 0.04 -0.02 0.01 -0.04 2.63 2.62 2ckuA4 MET 133 HG3 0.02 -0.00 0.10 -0.04 2.56 2.64 2ckuA4 MET 133 HE3 0.01 -0.00 0.02 -0.04 2.10 2.09 2ckuA4 LEU 134 H 0.02 0.18 0.01 -0.55 8.37 8.03 2ckuA4 LEU 134 HA -0.24 0.01 0.67 -0.75 4.35 4.03 2ckuA4 LEU 134 HB2 -0.08 -0.10 -0.12 -0.04 1.64 1.30 2ckuA4 LEU 134 HB3 -0.05 0.40 -0.03 -0.04 1.64 1.91 2ckuA4 LEU 134 HG -0.24 -0.01 -0.24 -0.04 1.64 1.11 2ckuA4 LEU 134 HD13 -0.37 -0.02 -0.08 -0.04 0.93 0.42 2ckuA4 LEU 134 HD23 -0.25 -0.00 -0.04 -0.04 0.89 0.56 2ckuA4 GLU 135 H -0.23 0.11 -0.06 -0.55 8.60 7.87 2ckuA4 GLU 135 HA -0.25 0.12 1.01 -0.75 4.29 4.41 2ckuA4 GLU 135 HB2 -0.19 0.03 -0.02 -0.04 2.09 1.87 2ckuA4 GLU 135 HB3 -0.15 0.04 -0.06 -0.04 1.99 1.78 2ckuA4 GLU 135 HG2 -0.18 0.02 -0.02 -0.04 2.34 2.11 2ckuA4 GLU 135 HG3 -0.18 -0.30 0.15 -0.04 2.34 1.96 2ckuA4 CYS 136 H -0.65 0.33 0.11 -0.55 8.50 7.75 2ckuA4 CYS 136 HA -0.48 0.31 1.02 -0.75 4.58 4.68 2ckuA4 CYS 136 HB2 -2.20 0.12 0.08 -0.04 2.97 0.93 2ckuA4 CYS 136 HB3 -1.26 -0.01 -0.00 -0.04 2.97 1.66 2ckuA4 VAL 137 H -0.43 0.30 0.35 -0.55 8.24 7.91 2ckuA4 VAL 137 HA -0.29 0.15 0.96 -0.75 4.13 4.20 2ckuA4 VAL 137 HB -0.16 0.05 -0.05 -0.04 2.12 1.93 2ckuA4 VAL 137 HG13 -0.01 -0.05 -0.16 -0.04 0.97 0.71 2ckuA4 VAL 137 HG23 -0.06 0.02 0.05 -0.04 0.95 0.92 2ckuA4 CYS 138 H 0.14 0.54 0.19 -0.55 8.50 8.82 2ckuA4 CYS 138 HA 0.43 0.12 0.96 -0.75 4.58 5.34 2ckuA4 CYS 138 HB2 0.51 0.15 -0.11 -0.04 2.97 3.48 2ckuA4 CYS 138 HB3 0.26 -0.22 -0.00 -0.04 2.97 2.97 2ckuA4 LEU 139 H 0.15 0.57 0.23 -0.55 8.37 8.77 2ckuA4 LEU 139 HA 0.05 0.14 0.95 -0.75 4.35 4.73 2ckuA4 LEU 139 HB2 -0.01 0.12 0.16 -0.04 1.64 1.87 2ckuA4 LEU 139 HB3 0.00 -0.03 0.11 -0.04 1.64 1.68 2ckuA4 LEU 139 HG 0.04 -0.09 -0.29 -0.04 1.64 1.26 2ckuA4 LEU 139 HD13 -0.00 0.01 -0.12 -0.04 0.93 0.77 2ckuA4 LEU 139 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 2ckuA4 GLY 140 H 0.01 0.22 0.07 -0.55 8.43 8.18 2ckuA4 GLY 140 HA2 0.00 0.02 0.29 -0.51 4.01 3.82 2ckuA4 GLY 140 HA3 -0.02 0.03 0.57 -0.51 4.01 4.08 2ckuA4 ASN 141 H -0.01 0.19 0.07 -0.55 8.53 8.23 2ckuA4 ASN 141 HA -0.02 0.07 0.31 -0.75 4.76 4.37 2ckuA4 ASN 141 HB2 -0.01 -0.09 -0.35 -0.04 2.88 2.40 2ckuA4 ASN 141 HB3 -0.01 0.09 0.27 -0.04 2.79 3.09 2ckuA4 ASN 141 HD21 -0.00 -0.06 -0.01 -0.04 7.03 6.92 2ckuA4 ASN 141 HD22 -0.01 0.03 0.02 -0.04 7.74 7.74 2ckuA4 GLY 142 H -0.04 -0.03 -0.33 -0.55 8.43 7.49 2ckuA4 GLY 142 HA2 -0.04 0.11 0.29 -0.51 4.01 3.86 2ckuA4 GLY 142 HA3 -0.03 0.09 0.37 -0.51 4.01 3.93 2ckuA4 LYS 143 H -0.06 0.01 -0.10 -0.55 8.42 7.73 2ckuA4 LYS 143 HA -0.08 0.21 0.72 -0.75 4.32 4.42 2ckuA4 LYS 143 HB2 -0.07 0.09 -0.17 -0.04 1.87 1.68 2ckuA4 LYS 143 HB3 -0.10 -0.13 0.01 -0.04 1.79 1.53 2ckuA4 LYS 143 HG2 -0.13 0.07 -0.24 -0.04 1.46 1.12 2ckuA4 LYS 143 HG3 -0.09 0.03 0.01 -0.04 1.46 1.37 2ckuA4 LYS 143 HD2 -0.06 0.01 -0.02 -0.04 1.69 1.57 2ckuA4 LYS 143 HD3 -0.08 -0.04 -0.06 -0.04 1.68 1.45 2ckuA4 LYS 143 HE2 -0.14 0.02 -0.07 -0.04 2.99 2.75 2ckuA4 LYS 143 HE3 -0.08 0.02 -0.03 -0.04 2.99 2.85 2ckuA4 GLY 144 H -0.12 0.04 0.03 -0.55 8.43 7.84 2ckuA4 GLY 144 HA2 -0.12 0.24 0.86 -0.51 4.01 4.49 2ckuA4 GLY 144 HA3 -0.07 0.22 0.46 -0.51 4.01 4.11 2ckuA4 GLU 145 H -0.14 0.17 0.12 -0.55 8.60 8.21 2ckuA4 GLU 145 HA -0.72 0.19 0.98 -0.75 4.29 3.99 2ckuA4 GLU 145 HB2 -0.13 -0.05 0.09 -0.04 2.09 1.95 2ckuA4 GLU 145 HB3 -0.19 0.12 0.03 -0.04 1.99 1.91 2ckuA4 GLU 145 HG2 -0.27 0.09 -0.03 -0.04 2.34 2.09 2ckuA4 GLU 145 HG3 -0.19 -0.18 -0.16 -0.04 2.34 1.77 2ckuA4 TRP 146 H -0.93 0.16 0.21 -0.55 7.97 6.86 2ckuA4 TRP 146 HA 0.07 0.18 0.98 -0.75 4.62 5.11 2ckuA4 TRP 146 HB2 0.14 -0.04 0.12 -0.04 3.23 3.40 2ckuA4 TRP 146 HB3 0.41 0.01 0.10 -0.04 3.23 3.71 2ckuA4 TRP 146 HD1 0.09 -0.02 -0.10 -0.04 7.22 7.15 2ckuA4 TRP 146 HE1 0.09 -0.01 0.02 -0.04 10.20 10.26 2ckuA4 TRP 146 HE3 0.22 -0.04 -0.20 -0.04 7.59 7.53 2ckuA4 TRP 146 HZ2 0.07 -0.03 0.06 -0.04 7.44 7.50 2ckuA4 TRP 146 HZ3 0.13 -0.21 -0.02 -0.04 7.13 6.99 2ckuA4 TRP 146 HH2 0.09 0.08 0.15 -0.04 7.19 7.47 2ckuA4 THR 147 H 0.10 0.35 0.30 -0.55 8.28 8.48 2ckuA4 THR 147 HA 0.08 0.12 0.72 -0.75 4.39 4.56 2ckuA4 THR 147 HB 0.02 -0.02 -0.33 -0.04 4.32 3.95 2ckuA4 THR 147 HG23 -0.05 -0.01 -0.15 -0.04 1.22 0.97 2ckuA4 CYS 148 H -0.03 0.23 0.21 -0.55 8.50 8.36 2ckuA4 CYS 148 HA -0.19 0.41 1.12 -0.75 4.58 5.16 2ckuA4 CYS 148 HB2 -0.16 -0.04 -0.10 -0.04 2.97 2.63 2ckuA4 CYS 148 HB3 -0.25 0.09 -0.30 -0.04 2.97 2.47 2ckuA4 LYS 149 H -0.17 0.42 0.16 -0.55 8.42 8.28 2ckuA4 LYS 149 HA -0.11 0.17 0.84 -0.75 4.32 4.46 2ckuA4 LYS 149 HB2 -0.11 -0.03 0.12 -0.04 1.87 1.82 2ckuA4 LYS 149 HB3 -0.10 0.04 0.07 -0.04 1.79 1.77 2ckuA4 LYS 149 HG2 -0.07 -0.02 -0.50 -0.04 1.46 0.82 2ckuA4 LYS 149 HG3 -0.07 -0.03 -0.08 -0.04 1.46 1.24 2ckuA4 LYS 149 HD2 -0.05 -0.02 0.02 -0.04 1.69 1.60 2ckuA4 LYS 149 HD3 -0.06 0.08 0.13 -0.04 1.68 1.80 2ckuA4 LYS 149 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 2ckuA4 LYS 149 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 2ckuA4 PRO 150 HA -0.38 0.12 0.52 -0.51 4.44 4.19 2ckuA4 PRO 150 HB2 -1.70 0.03 -0.12 -0.04 2.28 0.45 2ckuA4 PRO 150 HB3 -0.64 -0.01 -0.02 -0.04 2.02 1.30 2ckuA4 PRO 150 HG2 -0.16 0.04 -0.01 -0.04 2.03 1.85 2ckuA4 PRO 150 HG3 -0.12 0.01 -0.02 -0.04 2.03 1.86 2ckuA4 PRO 150 HD2 -0.12 0.14 0.16 -0.04 3.68 3.81 2ckuA4 PRO 150 HD3 -0.19 0.09 -0.09 -0.04 3.65 3.41 2ckuA4 ILE 151 H -0.47 0.37 0.08 -0.55 8.25 7.67 2ckuA4 ILE 151 HA -0.17 0.25 0.69 -0.75 4.18 4.20 2ckuA4 ILE 151 HB -0.12 -0.01 0.08 -0.04 1.89 1.80 2ckuA4 ILE 151 HG12 -0.09 -0.01 -0.06 -0.04 1.49 1.28 2ckuA4 ILE 151 HG13 -0.15 0.16 -0.50 -0.04 1.21 0.68 2ckuA4 ILE 151 HG23 -0.06 0.00 0.03 -0.04 0.93 0.87 2ckuA4 ILE 151 HD13 -0.15 -0.02 -0.01 -0.04 0.88 0.66