============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 1 0.840 18.565 -3.795 9.904 -99.200 -91.000 TYR 8 0.840 6.188 -9.022 -5.303 -99.200 -91.000 HIS 14 0.900 6.409 -0.453 -12.441 -99.200 -91.000 PHE 15 1.000 10.610 -4.148 -6.494 -99.200 -91.000 HIS 34 0.900 13.718 7.476 -3.305 -99.200 -91.000 TYR 48 0.840 -0.363 4.721 11.193 -99.200 -91.000 TYR 57 0.840 6.233 11.461 4.761 -99.200 -91.000 TYR 67 0.840 -3.718 13.161 -2.919 -99.200 -91.000 PHE 78 1.000 -5.150 2.669 2.777 -99.200 -91.000 HIS 86 0.900 0.407 -18.105 4.446 -99.200 -91.000 TYR 87 0.840 -1.563 -15.304 -3.082 -99.200 -91.000 TYR 90 0.840 -3.044 -3.403 2.248 -99.200 -91.000 HIS 95 0.900 -15.744 7.718 1.576 -99.200 -91.000 TRP 100 1.040 -14.272 2.049 -3.735 -99.200 -91.000 TRP6 100 1.020 -14.060 4.382 -4.017 -99.200 -91.000 PHE 101 1.000 -13.350 -5.035 -2.582 -99.200 -91.000 HIS 117 0.900 -14.546 -2.865 -8.898 -99.200 -91.000 TYR 118 0.840 -10.942 -10.165 -6.128 -99.200 -91.000 PHE 125 1.000 -3.513 -4.916 -2.459 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k43A1 TYR 1 HA -0.01 -0.09 0.11 -0.75 4.56 3.81 2k43A1 TYR 1 HB2 -0.01 -0.04 -0.01 -0.04 3.06 2.95 2k43A1 TYR 1 HB3 -0.01 -0.03 -0.04 -0.04 2.98 2.86 2k43A1 TYR 1 HD2 -0.01 0.08 -0.17 -0.04 7.15 7.00 2k43A1 TYR 1 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.77 2k43A1 LYS 2 H 0.16 0.02 0.02 -0.55 8.42 8.06 2k43A1 LYS 2 HA 0.06 0.57 0.71 -0.75 4.32 4.91 2k43A1 LYS 2 HB2 0.05 -0.07 0.13 -0.04 1.87 1.93 2k43A1 LYS 2 HB3 0.07 -0.07 0.12 -0.04 1.79 1.87 2k43A1 LYS 2 HG2 0.03 0.01 -0.28 -0.04 1.46 1.17 2k43A1 LYS 2 HG3 0.02 0.07 0.05 -0.04 1.46 1.56 2k43A1 LYS 2 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.61 2k43A1 LYS 2 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 2k43A1 LYS 2 HE2 0.02 -0.03 0.04 -0.04 2.99 2.98 2k43A1 LYS 2 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2k43A1 LYS 3 H 0.00 0.38 0.27 -0.55 8.42 8.51 2k43A1 LYS 3 HA -0.03 0.04 0.47 -0.75 4.32 4.05 2k43A1 LYS 3 HB2 -0.18 0.05 -0.16 -0.04 1.87 1.54 2k43A1 LYS 3 HB3 -0.15 -0.03 0.11 -0.04 1.79 1.68 2k43A1 LYS 3 HG2 -0.14 -0.05 0.09 -0.04 1.46 1.32 2k43A1 LYS 3 HG3 -0.37 0.15 -0.40 -0.04 1.46 0.79 2k43A1 LYS 3 HD2 -0.74 -0.04 -0.06 -0.04 1.69 0.82 2k43A1 LYS 3 HD3 -0.67 0.01 -0.10 -0.04 1.68 0.88 2k43A1 LYS 3 HE2 -0.20 0.01 -0.00 -0.04 2.99 2.76 2k43A1 LYS 3 HE3 -0.17 -0.02 0.02 -0.04 2.99 2.78 2k43A1 PRO 4 HA -0.05 -0.07 0.37 -0.51 4.44 4.19 2k43A1 PRO 4 HB2 -0.06 -0.02 -0.24 -0.04 2.28 1.91 2k43A1 PRO 4 HB3 -0.07 -0.06 -0.57 -0.04 2.02 1.28 2k43A1 PRO 4 HG2 -0.10 0.03 0.02 -0.04 2.03 1.94 2k43A1 PRO 4 HG3 -0.09 -0.02 -0.01 -0.04 2.03 1.87 2k43A1 PRO 4 HD2 -0.10 0.13 0.20 -0.04 3.68 3.87 2k43A1 PRO 4 HD3 -0.07 0.11 0.05 -0.04 3.65 3.71 2k43A1 LYS 5 H -0.01 0.14 0.39 -0.55 8.42 8.38 2k43A1 LYS 5 HA 0.01 0.02 0.63 -0.75 4.32 4.23 2k43A1 LYS 5 HB2 0.05 -0.09 -0.20 -0.04 1.87 1.59 2k43A1 LYS 5 HB3 0.03 0.04 0.10 -0.04 1.79 1.91 2k43A1 LYS 5 HG2 0.05 0.01 0.04 -0.04 1.46 1.52 2k43A1 LYS 5 HG3 0.02 0.11 0.04 -0.04 1.46 1.59 2k43A1 LYS 5 HD2 0.08 0.07 -0.59 -0.04 1.69 1.21 2k43A1 LYS 5 HD3 0.10 -0.12 -0.04 -0.04 1.68 1.58 2k43A1 LYS 5 HE2 0.12 -0.02 -0.12 -0.04 2.99 2.93 2k43A1 LYS 5 HE3 0.05 -0.04 -0.22 -0.04 2.99 2.75 2k43A1 LEU 6 H 0.06 0.27 -0.09 -0.55 8.37 8.06 2k43A1 LEU 6 HA 0.06 0.30 0.88 -0.75 4.35 4.83 2k43A1 LEU 6 HB2 0.02 0.01 0.09 -0.04 1.64 1.72 2k43A1 LEU 6 HB3 0.11 0.29 0.26 -0.04 1.64 2.26 2k43A1 LEU 6 HG 0.20 -0.13 0.02 -0.04 1.64 1.69 2k43A1 LEU 6 HD13 -0.15 0.00 0.01 -0.04 0.93 0.75 2k43A1 LEU 6 HD23 0.42 -0.04 -0.30 -0.04 0.89 0.93 2k43A1 LEU 7 H 0.13 0.23 0.19 -0.55 8.37 8.38 2k43A1 LEU 7 HA 0.15 0.22 0.83 -0.75 4.35 4.79 2k43A1 LEU 7 HB2 0.07 0.13 0.10 -0.04 1.64 1.90 2k43A1 LEU 7 HB3 0.10 -0.28 0.29 -0.04 1.64 1.71 2k43A1 LEU 7 HG 0.03 -0.02 -0.09 -0.04 1.64 1.53 2k43A1 LEU 7 HD13 0.08 -0.01 -0.36 -0.04 0.93 0.59 2k43A1 LEU 7 HD23 0.04 0.03 -0.08 -0.04 0.89 0.84 2k43A1 TYR 8 H 0.30 0.52 0.20 -0.55 8.29 8.76 2k43A1 TYR 8 HA 0.15 0.09 0.91 -0.75 4.56 4.96 2k43A1 TYR 8 HB2 0.15 0.01 0.11 -0.04 3.06 3.29 2k43A1 TYR 8 HB3 0.14 -0.07 0.19 -0.04 2.98 3.19 2k43A1 TYR 8 HD2 0.16 -0.01 -0.11 -0.04 7.15 7.14 2k43A1 TYR 8 HE2 0.12 -0.03 -0.00 -0.04 6.85 6.90 2k43A1 CYS 9 H -0.12 0.22 0.20 -0.55 8.50 8.25 2k43A1 CYS 9 HA 0.23 0.26 0.79 -0.75 4.58 5.11 2k43A1 CYS 9 HB2 0.13 0.03 -0.02 -0.04 2.97 3.07 2k43A1 CYS 9 HB3 0.00 -0.13 0.06 -0.04 2.97 2.87 2k43A1 SER 10 H 0.04 0.29 0.28 -0.55 8.46 8.52 2k43A1 SER 10 HA 0.11 0.06 0.25 -0.75 4.49 4.16 2k43A1 SER 10 HB2 -0.04 0.05 0.14 -0.04 3.95 4.06 2k43A1 SER 10 HB3 -0.03 -0.09 0.11 -0.04 3.93 3.88 2k43A1 ASN 11 H 0.01 0.12 0.16 -0.55 8.53 8.27 2k43A1 ASN 11 HA -0.08 0.01 -0.03 -0.75 4.76 3.91 2k43A1 ASN 11 HB2 -0.00 0.03 0.22 -0.04 2.88 3.09 2k43A1 ASN 11 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.77 2k43A1 ASN 11 HD21 0.04 -0.00 0.12 -0.04 7.03 7.15 2k43A1 ASN 11 HD22 0.11 0.05 0.06 -0.04 7.74 7.92 2k43A1 GLY 12 H -0.17 0.19 0.01 -0.55 8.43 7.91 2k43A1 GLY 12 HA2 -0.14 0.17 0.35 -0.51 4.01 3.89 2k43A1 GLY 12 HA3 -0.21 0.05 0.41 -0.51 4.01 3.75 2k43A1 GLY 13 H -0.20 -0.00 0.05 -0.55 8.43 7.73 2k43A1 GLY 13 HA2 -0.35 0.04 0.34 -0.51 4.01 3.53 2k43A1 GLY 13 HA3 -0.18 0.06 0.34 -0.51 4.01 3.72 2k43A1 HIS 14 H -0.41 0.10 -0.02 -0.55 8.41 7.54 2k43A1 HIS 14 HA -0.35 0.11 0.25 -0.75 4.63 3.89 2k43A1 HIS 14 HB2 -0.18 -0.20 -0.62 -0.04 3.26 2.22 2k43A1 HIS 14 HB3 -0.14 -0.08 -0.36 -0.04 3.20 2.59 2k43A1 HIS 14 HD2 -0.13 0.19 0.22 -0.04 6.97 7.21 2k43A1 HIS 14 HE1 -0.04 0.03 -0.04 -0.04 7.75 7.65 2k43A1 PHE 15 H -0.06 0.44 0.01 -0.55 8.34 8.18 2k43A1 PHE 15 HA -0.02 0.25 0.62 -0.75 4.62 4.72 2k43A1 PHE 15 HB2 -0.01 0.01 0.22 -0.04 3.15 3.33 2k43A1 PHE 15 HB3 0.01 0.03 0.11 -0.04 3.06 3.17 2k43A1 PHE 15 HD2 -0.00 -0.15 0.01 -0.04 7.28 7.09 2k43A1 PHE 15 HE2 0.03 -0.02 -0.10 -0.04 7.38 7.24 2k43A1 PHE 15 HZ 0.04 -0.01 -0.08 -0.04 7.32 7.22 2k43A1 LEU 16 H 0.14 0.27 0.16 -0.55 8.37 8.39 2k43A1 LEU 16 HA 0.03 0.16 -0.17 -0.75 4.35 3.62 2k43A1 LEU 16 HB2 0.05 -0.05 -0.07 -0.04 1.64 1.52 2k43A1 LEU 16 HB3 0.05 0.02 0.05 -0.04 1.64 1.72 2k43A1 LEU 16 HG 0.02 -0.04 -0.75 -0.04 1.64 0.83 2k43A1 LEU 16 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.71 2k43A1 LEU 16 HD23 0.01 0.04 -0.24 -0.04 0.89 0.67 2k43A1 ARG 17 H 0.02 0.77 0.30 -0.55 8.46 9.00 2k43A1 ARG 17 HA 0.06 0.27 0.75 -0.75 4.34 4.67 2k43A1 ARG 17 HB2 0.10 -0.07 -0.13 -0.04 1.90 1.76 2k43A1 ARG 17 HB3 0.07 -0.01 -0.28 -0.04 1.80 1.53 2k43A1 ARG 17 HG2 -0.02 0.13 0.12 -0.04 1.67 1.86 2k43A1 ARG 17 HG3 -0.05 0.01 -0.27 -0.04 1.67 1.32 2k43A1 ARG 17 HD2 -0.12 -0.07 -0.10 -0.04 3.22 2.90 2k43A1 ARG 17 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.12 2k43A1 ILE 18 H 0.10 0.34 0.23 -0.55 8.25 8.38 2k43A1 ILE 18 HA 0.06 0.21 0.99 -0.75 4.18 4.68 2k43A1 ILE 18 HB 0.12 0.06 0.15 -0.04 1.89 2.18 2k43A1 ILE 18 HG12 0.15 0.19 0.24 -0.04 1.49 2.02 2k43A1 ILE 18 HG13 0.16 -0.08 -0.21 -0.04 1.21 1.05 2k43A1 ILE 18 HG23 0.07 -0.03 -0.09 -0.04 0.93 0.84 2k43A1 ILE 18 HD13 0.22 -0.04 -0.09 -0.04 0.88 0.92 2k43A1 LEU 19 H 0.05 0.72 0.48 -0.55 8.37 9.06 2k43A1 LEU 19 HA 0.02 0.24 0.82 -0.75 4.35 4.68 2k43A1 LEU 19 HB2 0.01 -0.09 0.09 -0.04 1.64 1.61 2k43A1 LEU 19 HB3 -0.01 0.00 0.11 -0.04 1.64 1.70 2k43A1 LEU 19 HG -0.03 0.05 -0.31 -0.04 1.64 1.31 2k43A1 LEU 19 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.79 2k43A1 LEU 19 HD23 -0.11 0.05 0.01 -0.04 0.89 0.80 2k43A1 PRO 20 HA 0.01 0.12 0.40 -0.51 4.44 4.47 2k43A1 PRO 20 HB2 0.00 0.04 0.05 -0.04 2.28 2.33 2k43A1 PRO 20 HB3 -0.00 0.06 0.13 -0.04 2.02 2.17 2k43A1 PRO 20 HG2 0.02 0.05 0.07 -0.04 2.03 2.12 2k43A1 PRO 20 HG3 0.03 0.08 0.06 -0.04 2.03 2.17 2k43A1 PRO 20 HD2 0.01 0.12 0.15 -0.04 3.68 3.91 2k43A1 PRO 20 HD3 0.03 0.19 0.25 -0.04 3.65 4.08 2k43A1 ASP 21 H 0.02 0.04 -0.98 -0.55 8.40 6.93 2k43A1 ASP 21 HA 0.01 0.20 0.62 -0.75 4.63 4.70 2k43A1 ASP 21 HB2 0.00 -0.02 -0.05 -0.04 2.71 2.60 2k43A1 ASP 21 HB3 -0.00 0.04 0.09 -0.04 2.70 2.78 2k43A1 GLY 22 H 0.05 0.20 -0.27 -0.55 8.43 7.85 2k43A1 GLY 22 HA2 0.13 -0.06 0.08 -0.51 4.01 3.65 2k43A1 GLY 22 HA3 0.09 0.17 0.57 -0.51 4.01 4.33 2k43A1 THR 23 H 0.06 0.27 0.12 -0.55 8.28 8.19 2k43A1 THR 23 HA 0.09 0.10 0.92 -0.75 4.39 4.74 2k43A1 THR 23 HB 0.02 -0.01 -0.10 -0.04 4.32 4.20 2k43A1 THR 23 HG23 0.03 0.03 -0.08 -0.04 1.22 1.15 2k43A1 VAL 24 H 0.06 0.15 0.12 -0.55 8.24 8.02 2k43A1 VAL 24 HA 0.04 0.38 0.20 -0.75 4.13 3.99 2k43A1 VAL 24 HB 0.05 0.01 0.01 -0.04 2.12 2.15 2k43A1 VAL 24 HG13 0.03 -0.02 0.02 -0.04 0.97 0.95 2k43A1 VAL 24 HG23 0.03 -0.02 -0.50 -0.04 0.95 0.42 2k43A1 ASP 25 H 0.01 0.51 0.09 -0.55 8.40 8.47 2k43A1 ASP 25 HA 0.01 0.15 0.64 -0.75 4.63 4.68 2k43A1 ASP 25 HB2 0.01 0.07 0.05 -0.04 2.71 2.80 2k43A1 ASP 25 HB3 0.01 -0.10 -0.13 -0.04 2.70 2.43 2k43A1 GLY 26 H 0.02 0.20 0.10 -0.55 8.43 8.20 2k43A1 GLY 26 HA2 -0.02 0.29 0.31 -0.51 4.01 4.08 2k43A1 GLY 26 HA3 0.02 0.04 0.19 -0.51 4.01 3.75 2k43A1 THR 27 H -0.13 0.80 0.45 -0.55 8.28 8.85 2k43A1 THR 27 HA -0.95 0.17 0.57 -0.75 4.39 3.43 2k43A1 THR 27 HB -0.12 0.00 0.01 -0.04 4.32 4.17 2k43A1 THR 27 HG23 -0.11 -0.01 -0.15 -0.04 1.22 0.91 2k43A1 ARG 28 H -0.12 0.23 0.14 -0.55 8.46 8.16 2k43A1 ARG 28 HA 0.13 0.06 0.83 -0.75 4.34 4.61 2k43A1 ARG 28 HB2 0.12 -0.04 -0.05 -0.04 1.90 1.89 2k43A1 ARG 28 HB3 0.02 0.33 0.05 -0.04 1.80 2.16 2k43A1 ARG 28 HG2 0.06 -0.03 0.21 -0.04 1.67 1.87 2k43A1 ARG 28 HG3 0.09 -0.06 0.10 -0.04 1.67 1.75 2k43A1 ARG 28 HD2 0.06 0.11 0.10 -0.04 3.22 3.45 2k43A1 ARG 28 HD3 0.05 -0.05 0.05 -0.04 3.22 3.23 2k43A1 ASP 29 H 0.42 0.42 0.20 -0.55 8.40 8.89 2k43A1 ASP 29 HA 0.09 0.06 0.61 -0.75 4.63 4.64 2k43A1 ASP 29 HB2 0.02 0.12 -0.10 -0.04 2.71 2.70 2k43A1 ASP 29 HB3 0.05 0.10 0.01 -0.04 2.70 2.82 2k43A1 ARG 30 H 0.01 0.20 0.08 -0.55 8.46 8.20 2k43A1 ARG 30 HA -0.11 0.21 0.39 -0.75 4.34 4.07 2k43A1 ARG 30 HB2 -0.14 0.03 0.10 -0.04 1.90 1.84 2k43A1 ARG 30 HB3 -0.27 0.06 0.19 -0.04 1.80 1.74 2k43A1 ARG 30 HG2 -0.61 0.05 -0.04 -0.04 1.67 1.03 2k43A1 ARG 30 HG3 -0.96 0.02 -0.32 -0.04 1.67 0.37 2k43A1 ARG 30 HD2 0.04 0.03 -0.12 -0.04 3.22 3.13 2k43A1 ARG 30 HD3 0.01 -0.13 -0.11 -0.04 3.22 2.95 2k43A1 SER 31 H 0.01 -0.03 0.12 -0.55 8.46 8.02 2k43A1 SER 31 HA -0.00 0.17 0.51 -0.75 4.49 4.42 2k43A1 SER 31 HB2 0.02 -0.01 0.08 -0.04 3.95 4.01 2k43A1 SER 31 HB3 0.02 0.05 0.09 -0.04 3.93 4.05 2k43A1 ASP 32 H 0.04 -0.04 -0.13 -0.55 8.40 7.72 2k43A1 ASP 32 HA 0.02 0.31 0.88 -0.75 4.63 5.08 2k43A1 ASP 32 HB2 0.10 0.03 -0.08 -0.04 2.71 2.72 2k43A1 ASP 32 HB3 0.30 -0.03 -0.08 -0.04 2.70 2.85 2k43A1 GLN 33 H -0.05 0.20 0.01 -0.55 8.47 8.08 2k43A1 GLN 33 HA -0.04 0.23 0.87 -0.75 4.36 4.67 2k43A1 GLN 33 HB2 -0.10 0.01 0.16 -0.04 2.15 2.18 2k43A1 GLN 33 HB3 -0.10 -0.03 0.17 -0.04 2.02 2.01 2k43A1 GLN 33 HG2 -0.06 0.10 -0.13 -0.04 2.40 2.26 2k43A1 GLN 33 HG3 -0.05 0.02 -0.13 -0.04 2.39 2.19 2k43A1 GLN 33 HE21 -0.08 0.06 -0.06 -0.04 6.97 6.85 2k43A1 GLN 33 HE22 -0.10 0.01 -0.02 -0.04 7.69 7.53 2k43A1 HIS 34 H 0.10 0.22 -0.20 -0.55 8.41 7.99 2k43A1 HIS 34 HA -0.00 0.22 0.95 -0.75 4.63 5.05 2k43A1 HIS 34 HB2 0.00 0.00 -0.02 -0.04 3.26 3.21 2k43A1 HIS 34 HB3 0.01 0.03 0.14 -0.04 3.20 3.34 2k43A1 HIS 34 HD2 0.02 0.16 0.12 -0.04 6.97 7.22 2k43A1 HIS 34 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.64 2k43A1 ILE 35 H 0.04 0.01 0.05 -0.55 8.25 7.79 2k43A1 ILE 35 HA 0.05 0.28 0.41 -0.75 4.18 4.16 2k43A1 ILE 35 HB 0.02 -0.04 0.18 -0.04 1.89 2.01 2k43A1 ILE 35 HG12 -0.10 0.11 0.16 -0.04 1.49 1.62 2k43A1 ILE 35 HG13 -0.03 -0.14 0.09 -0.04 1.21 1.09 2k43A1 ILE 35 HG23 0.07 0.02 -0.08 -0.04 0.93 0.90 2k43A1 ILE 35 HD13 -0.09 0.01 -0.14 -0.04 0.88 0.62 2k43A1 GLN 36 H -0.02 0.07 -0.67 -0.55 8.47 7.31 2k43A1 GLN 36 HA -0.03 0.38 0.73 -0.75 4.36 4.68 2k43A1 GLN 36 HB2 -0.07 0.12 -0.06 -0.04 2.15 2.10 2k43A1 GLN 36 HB3 -0.06 -0.03 -0.11 -0.04 2.02 1.77 2k43A1 GLN 36 HG2 -0.07 -0.14 0.19 -0.04 2.40 2.34 2k43A1 GLN 36 HG3 -0.09 0.06 0.03 -0.04 2.39 2.36 2k43A1 GLN 36 HE21 -0.07 0.07 -0.13 -0.04 6.97 6.80 2k43A1 GLN 36 HE22 -0.09 0.23 -0.33 -0.04 7.69 7.46 2k43A1 LEU 37 H -0.02 0.69 0.21 -0.55 8.37 8.70 2k43A1 LEU 37 HA -0.09 -0.05 1.10 -0.75 4.35 4.56 2k43A1 LEU 37 HB2 -0.06 -0.07 -0.19 -0.04 1.64 1.27 2k43A1 LEU 37 HB3 -0.05 0.60 -0.02 -0.04 1.64 2.12 2k43A1 LEU 37 HG 0.00 0.12 0.02 -0.04 1.64 1.74 2k43A1 LEU 37 HD13 -0.00 -0.04 -0.15 -0.04 0.93 0.70 2k43A1 LEU 37 HD23 0.01 -0.04 -0.07 -0.04 0.89 0.75 2k43A1 GLN 38 H -0.12 0.79 0.25 -0.55 8.47 8.85 2k43A1 GLN 38 HA -0.06 -0.01 0.65 -0.75 4.36 4.18 2k43A1 GLN 38 HB2 -0.11 -0.04 -0.07 -0.04 2.15 1.89 2k43A1 GLN 38 HB3 -0.16 -0.00 0.06 -0.04 2.02 1.88 2k43A1 GLN 38 HG2 -0.09 -0.00 -0.17 -0.04 2.40 2.10 2k43A1 GLN 38 HG3 -0.07 -0.01 -0.07 -0.04 2.39 2.20 2k43A1 GLN 38 HE21 -0.07 -0.03 -0.04 -0.04 6.97 6.79 2k43A1 GLN 38 HE22 -0.06 0.01 -0.03 -0.04 7.69 7.56 2k43A1 LEU 39 H -0.03 0.15 0.21 -0.55 8.37 8.15 2k43A1 LEU 39 HA -0.03 0.46 1.04 -0.75 4.35 5.07 2k43A1 LEU 39 HB2 0.01 0.00 -0.18 -0.04 1.64 1.43 2k43A1 LEU 39 HB3 0.04 -0.02 0.14 -0.04 1.64 1.75 2k43A1 LEU 39 HG 0.11 -0.02 -0.14 -0.04 1.64 1.55 2k43A1 LEU 39 HD13 0.12 -0.00 -0.28 -0.04 0.93 0.72 2k43A1 LEU 39 HD23 0.02 0.02 -0.25 -0.04 0.89 0.64 2k43A1 SER 40 H -0.01 0.38 0.24 -0.55 8.46 8.52 2k43A1 SER 40 HA 0.03 0.23 0.87 -0.75 4.49 4.87 2k43A1 SER 40 HB2 0.01 -0.03 -0.04 -0.04 3.95 3.85 2k43A1 SER 40 HB3 0.02 0.02 0.02 -0.04 3.93 3.95 2k43A1 ALA 41 H 0.04 0.22 0.07 -0.55 8.40 8.18 2k43A1 ALA 41 HA 0.06 0.16 1.17 -0.75 4.34 4.98 2k43A1 ALA 41 HB3 0.06 0.01 0.06 -0.04 1.41 1.49 2k43A1 GLU 42 H 0.06 0.21 0.07 -0.55 8.60 8.39 2k43A1 GLU 42 HA 0.04 0.10 0.18 -0.75 4.29 3.86 2k43A1 GLU 42 HB2 0.14 -0.03 -0.05 -0.04 2.09 2.11 2k43A1 GLU 42 HB3 0.07 -0.03 -0.01 -0.04 1.99 1.97 2k43A1 GLU 42 HG2 0.08 -0.01 -0.10 -0.04 2.34 2.27 2k43A1 GLU 42 HG3 0.05 0.03 0.00 -0.04 2.34 2.38 2k43A1 SER 43 H 0.01 0.08 0.06 -0.55 8.46 8.07 2k43A1 SER 43 HA 0.01 0.25 0.91 -0.75 4.49 4.90 2k43A1 SER 43 HB2 -0.02 -0.01 -0.03 -0.04 3.95 3.84 2k43A1 SER 43 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.97 2k43A1 VAL 44 H 0.00 0.14 0.11 -0.55 8.24 7.94 2k43A1 VAL 44 HA 0.02 0.08 0.41 -0.75 4.13 3.88 2k43A1 VAL 44 HB 0.01 -0.01 0.17 -0.04 2.12 2.25 2k43A1 VAL 44 HG13 0.02 0.01 -0.07 -0.04 0.97 0.89 2k43A1 VAL 44 HG23 0.01 0.01 0.07 -0.04 0.95 1.00 2k43A1 GLY 45 H 0.03 0.23 0.21 -0.55 8.43 8.36 2k43A1 GLY 45 HA2 0.05 0.05 0.38 -0.51 4.01 3.98 2k43A1 GLY 45 HA3 0.03 0.11 0.40 -0.51 4.01 4.04 2k43A1 GLU 46 H 0.02 0.23 -0.93 -0.55 8.60 7.37 2k43A1 GLU 46 HA 0.04 0.21 0.94 -0.75 4.29 4.73 2k43A1 GLU 46 HB2 -0.04 -0.14 -0.15 -0.04 2.09 1.72 2k43A1 GLU 46 HB3 -0.04 0.04 -0.08 -0.04 1.99 1.86 2k43A1 GLU 46 HG2 -0.00 0.09 -0.23 -0.04 2.34 2.16 2k43A1 GLU 46 HG3 -0.01 -0.12 -0.32 -0.04 2.34 1.84 2k43A1 VAL 47 H 0.05 0.64 0.39 -0.55 8.24 8.78 2k43A1 VAL 47 HA 0.07 0.17 1.19 -0.75 4.13 4.81 2k43A1 VAL 47 HB 0.11 0.05 -0.05 -0.04 2.12 2.19 2k43A1 VAL 47 HG13 0.17 -0.01 -0.14 -0.04 0.97 0.95 2k43A1 VAL 47 HG23 0.20 0.00 -0.04 -0.04 0.95 1.07 2k43A1 TYR 48 H 0.10 0.84 0.33 -0.55 8.29 9.01 2k43A1 TYR 48 HA -0.17 0.11 0.86 -0.75 4.56 4.61 2k43A1 TYR 48 HB2 -0.07 -0.09 -0.12 -0.04 3.06 2.74 2k43A1 TYR 48 HB3 -0.06 -0.02 0.09 -0.04 2.98 2.95 2k43A1 TYR 48 HD2 -0.11 -0.04 -0.13 -0.04 7.15 6.83 2k43A1 TYR 48 HE2 -0.09 0.05 -0.11 -0.04 6.85 6.66 2k43A1 ILE 49 H 0.11 0.20 0.03 -0.55 8.25 8.04 2k43A1 ILE 49 HA -0.07 0.19 0.76 -0.75 4.18 4.30 2k43A1 ILE 49 HB -0.11 -0.01 0.14 -0.04 1.89 1.86 2k43A1 ILE 49 HG12 -0.08 0.03 -0.19 -0.04 1.49 1.21 2k43A1 ILE 49 HG13 -0.15 -0.01 -0.17 -0.04 1.21 0.84 2k43A1 ILE 49 HG23 -0.07 -0.00 -0.22 -0.04 0.93 0.60 2k43A1 ILE 49 HD13 -0.02 0.00 -0.10 -0.04 0.88 0.72 2k43A1 LYS 50 H -0.21 0.64 0.20 -0.55 8.42 8.49 2k43A1 LYS 50 HA -0.27 0.22 0.97 -0.75 4.32 4.49 2k43A1 LYS 50 HB2 -0.37 0.04 0.06 -0.04 1.87 1.56 2k43A1 LYS 50 HB3 -0.91 -0.04 -0.12 -0.04 1.79 0.68 2k43A1 LYS 50 HG2 -0.34 0.36 0.12 -0.04 1.46 1.55 2k43A1 LYS 50 HG3 -0.25 -0.07 -0.13 -0.04 1.46 0.97 2k43A1 LYS 50 HD2 -0.23 -0.04 -0.08 -0.04 1.69 1.30 2k43A1 LYS 50 HD3 -0.31 0.02 -0.05 -0.04 1.68 1.29 2k43A1 LYS 50 HE2 -1.31 -0.01 -0.11 -0.04 2.99 1.52 2k43A1 LYS 50 HE3 -0.56 0.01 -0.09 -0.04 2.99 2.31 2k43A1 SER 51 H -0.34 0.21 0.12 -0.55 8.46 7.90 2k43A1 SER 51 HA -0.23 -0.07 0.52 -0.75 4.49 3.96 2k43A1 SER 51 HB2 -0.48 0.23 -0.10 -0.04 3.95 3.56 2k43A1 SER 51 HB3 -0.43 -0.25 -0.21 -0.04 3.93 3.01 2k43A1 THR 52 H -0.13 0.27 0.27 -0.55 8.28 8.14 2k43A1 THR 52 HA -0.10 0.23 0.87 -0.75 4.39 4.63 2k43A1 THR 52 HB -0.08 -0.16 0.29 -0.04 4.32 4.33 2k43A1 THR 52 HG23 -0.08 0.03 0.03 -0.04 1.22 1.16 2k43A1 GLU 53 H -0.07 0.10 0.16 -0.55 8.60 8.25 2k43A1 GLU 53 HA -0.02 0.28 0.96 -0.75 4.29 4.76 2k43A1 GLU 53 HB2 -0.05 0.01 0.09 -0.04 2.09 2.11 2k43A1 GLU 53 HB3 -0.06 -0.02 0.17 -0.04 1.99 2.03 2k43A1 GLU 53 HG2 -0.04 0.02 -0.11 -0.04 2.34 2.18 2k43A1 GLU 53 HG3 -0.01 0.03 0.08 -0.04 2.34 2.39 2k43A1 THR 54 H -0.06 0.05 0.11 -0.55 8.28 7.84 2k43A1 THR 54 HA 0.09 0.25 0.84 -0.75 4.39 4.82 2k43A1 THR 54 HB 0.05 0.01 0.32 -0.04 4.32 4.66 2k43A1 THR 54 HG23 -0.16 -0.01 -0.01 -0.04 1.22 1.00 2k43A1 GLY 55 H -0.13 0.03 -0.24 -0.55 8.43 7.54 2k43A1 GLY 55 HA2 -0.04 0.11 -0.42 -0.51 4.01 3.15 2k43A1 GLY 55 HA3 -0.10 0.02 0.41 -0.51 4.01 3.83 2k43A1 GLN 56 H -0.34 -0.03 -0.16 -0.55 8.47 7.39 2k43A1 GLN 56 HA -0.01 0.05 -0.05 -0.75 4.36 3.60 2k43A1 GLN 56 HB2 -0.02 0.20 0.03 -0.04 2.15 2.32 2k43A1 GLN 56 HB3 -0.08 -0.01 0.06 -0.04 2.02 1.95 2k43A1 GLN 56 HG2 0.00 0.03 -0.18 -0.04 2.40 2.20 2k43A1 GLN 56 HG3 -0.03 -0.19 -0.53 -0.04 2.39 1.61 2k43A1 GLN 56 HE21 0.03 -0.05 -0.28 -0.04 6.97 6.63 2k43A1 GLN 56 HE22 0.06 0.29 -0.16 -0.04 7.69 7.85 2k43A1 TYR 57 H 0.17 0.24 -0.35 -0.55 8.29 7.80 2k43A1 TYR 57 HA -0.02 0.20 0.56 -0.75 4.56 4.54 2k43A1 TYR 57 HB2 -0.01 -0.15 -0.52 -0.04 3.06 2.34 2k43A1 TYR 57 HB3 -0.02 -0.14 -0.82 -0.04 2.98 1.96 2k43A1 TYR 57 HD2 -0.01 -0.06 -0.18 -0.04 7.15 6.85 2k43A1 TYR 57 HE2 -0.02 0.01 -0.07 -0.04 6.85 6.73 2k43A1 LEU 58 H -0.03 0.34 -0.32 -0.55 8.37 7.81 2k43A1 LEU 58 HA -0.02 -0.01 0.09 -0.75 4.35 3.66 2k43A1 LEU 58 HB2 -0.02 0.08 -0.11 -0.04 1.64 1.55 2k43A1 LEU 58 HB3 -0.03 -0.02 -0.15 -0.04 1.64 1.39 2k43A1 LEU 58 HG 0.02 -0.04 -0.28 -0.04 1.64 1.31 2k43A1 LEU 58 HD13 0.09 0.03 -0.14 -0.04 0.93 0.86 2k43A1 LEU 58 HD23 0.07 -0.01 -0.40 -0.04 0.89 0.51 2k43A1 ALA 59 H -0.14 0.41 -0.01 -0.55 8.40 8.12 2k43A1 ALA 59 HA -0.10 -0.05 0.61 -0.75 4.34 4.04 2k43A1 ALA 59 HB3 -0.26 0.06 0.06 -0.04 1.41 1.22 2k43A1 MET 60 H -0.02 0.11 -0.16 -0.55 8.47 7.84 2k43A1 MET 60 HA 0.02 0.07 0.74 -0.75 4.52 4.61 2k43A1 MET 60 HB2 0.32 0.10 -0.02 -0.04 2.15 2.50 2k43A1 MET 60 HB3 0.10 0.05 0.15 -0.04 2.03 2.29 2k43A1 MET 60 HG2 0.13 -0.05 -0.10 -0.04 2.63 2.57 2k43A1 MET 60 HG3 0.08 -0.12 -0.42 -0.04 2.56 2.07 2k43A1 MET 60 HE3 -0.27 0.01 -0.18 -0.04 2.10 1.62 2k43A1 ASP 61 H 0.06 0.52 0.27 -0.55 8.40 8.69 2k43A1 ASP 61 HA 0.10 0.19 1.07 -0.75 4.63 5.24 2k43A1 ASP 61 HB2 0.14 0.04 -0.06 -0.04 2.71 2.79 2k43A1 ASP 61 HB3 0.31 0.13 0.18 -0.04 2.70 3.29 2k43A1 THR 62 H 0.15 0.27 0.14 -0.55 8.28 8.29 2k43A1 THR 62 HA 0.13 0.10 0.38 -0.75 4.39 4.25 2k43A1 THR 62 HB 0.14 0.04 0.31 -0.04 4.32 4.77 2k43A1 THR 62 HG23 0.16 0.02 0.07 -0.04 1.22 1.44 2k43A1 ASP 63 H 0.07 0.19 -1.75 -0.55 8.40 6.36 2k43A1 ASP 63 HA -0.01 -0.02 0.00 -0.75 4.63 3.84 2k43A1 ASP 63 HB2 0.48 -0.05 -0.36 -0.04 2.71 2.73 2k43A1 ASP 63 HB3 0.47 0.27 0.30 -0.04 2.70 3.70 2k43A1 GLY 64 H -0.09 0.16 -0.13 -0.55 8.43 7.83 2k43A1 GLY 64 HA2 -1.18 0.22 0.92 -0.51 4.01 3.45 2k43A1 GLY 64 HA3 -0.08 0.05 0.26 -0.51 4.01 3.73 2k43A1 LEU 65 H -0.00 0.22 0.27 -0.55 8.37 8.31 2k43A1 LEU 65 HA -0.03 0.50 1.15 -0.75 4.35 5.22 2k43A1 LEU 65 HB2 0.07 -0.03 0.23 -0.04 1.64 1.88 2k43A1 LEU 65 HB3 0.07 0.03 0.03 -0.04 1.64 1.73 2k43A1 LEU 65 HG 0.01 0.14 0.05 -0.04 1.64 1.80 2k43A1 LEU 65 HD13 0.06 -0.06 -0.08 -0.04 0.93 0.81 2k43A1 LEU 65 HD23 0.01 0.00 0.00 -0.04 0.89 0.86 2k43A1 LEU 66 H -0.02 0.45 0.17 -0.55 8.37 8.42 2k43A1 LEU 66 HA 0.04 0.16 1.22 -0.75 4.35 5.02 2k43A1 LEU 66 HB2 0.03 0.02 -0.15 -0.04 1.64 1.50 2k43A1 LEU 66 HB3 -0.04 -0.07 -0.14 -0.04 1.64 1.35 2k43A1 LEU 66 HG -0.09 -0.10 0.15 -0.04 1.64 1.56 2k43A1 LEU 66 HD13 -0.38 0.00 -0.14 -0.04 0.93 0.37 2k43A1 LEU 66 HD23 -0.23 -0.01 -0.23 -0.04 0.89 0.38 2k43A1 TYR 67 H -0.10 0.53 0.34 -0.55 8.29 8.52 2k43A1 TYR 67 HA 0.01 0.10 0.97 -0.75 4.56 4.89 2k43A1 TYR 67 HB2 0.01 0.45 0.13 -0.04 3.06 3.62 2k43A1 TYR 67 HB3 0.01 -0.05 -0.12 -0.04 2.98 2.78 2k43A1 TYR 67 HD2 0.01 0.00 -0.09 -0.04 7.15 7.04 2k43A1 TYR 67 HE2 0.02 -0.04 0.00 -0.04 6.85 6.79 2k43A1 GLY 68 H 0.12 0.19 -0.16 -0.55 8.43 8.05 2k43A1 GLY 68 HA2 -0.06 0.12 0.81 -0.51 4.01 4.37 2k43A1 GLY 68 HA3 0.01 -0.06 -0.12 -0.51 4.01 3.33 2k43A1 SER 69 H 0.06 0.10 0.15 -0.55 8.46 8.22 2k43A1 SER 69 HA 0.13 0.13 0.42 -0.75 4.49 4.43 2k43A1 SER 69 HB2 0.05 -0.04 0.03 -0.04 3.95 3.96 2k43A1 SER 69 HB3 0.01 0.05 0.01 -0.04 3.93 3.97 2k43A1 GLN 70 H 0.00 0.00 0.19 -0.55 8.47 8.12 2k43A1 GLN 70 HA -0.23 0.15 0.42 -0.75 4.36 3.95 2k43A1 GLN 70 HB2 -0.02 -0.04 0.15 -0.04 2.15 2.20 2k43A1 GLN 70 HB3 -0.07 0.04 0.03 -0.04 2.02 1.98 2k43A1 GLN 70 HG2 -0.01 -0.10 0.05 -0.04 2.40 2.30 2k43A1 GLN 70 HG3 -0.01 0.03 0.03 -0.04 2.39 2.40 2k43A1 GLN 70 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 2k43A1 GLN 70 HE22 -0.04 0.01 0.01 -0.04 7.69 7.63 2k43A1 THR 71 H 0.01 0.06 0.11 -0.55 8.28 7.91 2k43A1 THR 71 HA 0.11 0.28 0.87 -0.75 4.39 4.89 2k43A1 THR 71 HB 0.01 -0.07 -0.04 -0.04 4.32 4.18 2k43A1 THR 71 HG23 0.04 -0.00 -0.18 -0.04 1.22 1.03 2k43A1 PRO 72 HA 0.04 0.24 0.68 -0.51 4.44 4.89 2k43A1 PRO 72 HB2 0.02 0.08 0.18 -0.04 2.28 2.52 2k43A1 PRO 72 HB3 -0.05 0.01 0.21 -0.04 2.02 2.15 2k43A1 PRO 72 HG2 0.04 0.03 0.17 -0.04 2.03 2.23 2k43A1 PRO 72 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 2k43A1 PRO 72 HD2 0.11 0.09 0.14 -0.04 3.68 3.98 2k43A1 PRO 72 HD3 0.36 0.18 0.16 -0.04 3.65 4.32 2k43A1 ASN 73 H -0.02 0.30 0.08 -0.55 8.53 8.35 2k43A1 ASN 73 HA -0.00 0.20 0.52 -0.75 4.76 4.72 2k43A1 ASN 73 HB2 -0.02 0.04 -0.07 -0.04 2.88 2.79 2k43A1 ASN 73 HB3 -0.04 -0.09 -0.15 -0.04 2.79 2.46 2k43A1 ASN 73 HD21 -0.02 -0.01 -0.06 -0.04 7.03 6.91 2k43A1 ASN 73 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.69 2k43A1 GLU 74 H -0.06 0.24 0.08 -0.55 8.60 8.31 2k43A1 GLU 74 HA -0.18 0.24 1.59 -0.75 4.29 5.18 2k43A1 GLU 74 HB2 -0.13 0.02 0.24 -0.04 2.09 2.18 2k43A1 GLU 74 HB3 -0.21 0.01 0.08 -0.04 1.99 1.83 2k43A1 GLU 74 HG2 -0.30 0.02 -0.01 -0.04 2.34 2.01 2k43A1 GLU 74 HG3 -0.48 0.03 -0.06 -0.04 2.34 1.80 2k43A1 GLU 75 H -0.12 0.20 -0.32 -0.55 8.60 7.82 2k43A1 GLU 75 HA -0.08 0.18 0.22 -0.75 4.29 3.87 2k43A1 GLU 75 HB2 -0.07 -0.03 0.04 -0.04 2.09 1.99 2k43A1 GLU 75 HB3 -0.02 0.08 0.20 -0.04 1.99 2.21 2k43A1 GLU 75 HG2 -0.03 0.10 0.16 -0.04 2.34 2.53 2k43A1 GLU 75 HG3 -0.05 -0.07 -0.31 -0.04 2.34 1.87 2k43A1 CYS 76 H -0.17 0.14 0.24 -0.55 8.50 8.17 2k43A1 CYS 76 HA -0.32 0.00 0.33 -0.75 4.58 3.84 2k43A1 CYS 76 HB2 -0.18 -0.01 0.14 -0.04 2.97 2.88 2k43A1 CYS 76 HB3 -0.10 0.31 0.18 -0.04 2.97 3.31 2k43A1 LEU 77 H -0.39 -0.08 -0.60 -0.55 8.37 6.75 2k43A1 LEU 77 HA -0.49 0.21 0.50 -0.75 4.35 3.82 2k43A1 LEU 77 HB2 -0.25 -0.04 -0.03 -0.04 1.64 1.28 2k43A1 LEU 77 HB3 -0.23 0.05 -0.10 -0.04 1.64 1.32 2k43A1 LEU 77 HG -0.46 -0.10 -0.01 -0.04 1.64 1.03 2k43A1 LEU 77 HD13 -0.30 0.01 -0.07 -0.04 0.93 0.53 2k43A1 LEU 77 HD23 -0.67 0.01 -0.11 -0.04 0.89 0.07 2k43A1 PHE 78 H -0.33 0.43 0.35 -0.55 8.34 8.24 2k43A1 PHE 78 HA -0.03 -0.08 1.04 -0.75 4.62 4.79 2k43A1 PHE 78 HB2 -0.12 -0.01 0.00 -0.04 3.15 2.98 2k43A1 PHE 78 HB3 -0.02 0.37 0.21 -0.04 3.06 3.58 2k43A1 PHE 78 HD2 -0.30 -0.08 -0.10 -0.04 7.28 6.76 2k43A1 PHE 78 HE2 -0.18 -0.03 -0.13 -0.04 7.38 6.99 2k43A1 PHE 78 HZ -0.13 -0.10 -0.18 -0.04 7.32 6.87 2k43A1 LEU 79 H 0.20 0.45 0.29 -0.55 8.37 8.77 2k43A1 LEU 79 HA 0.11 0.26 0.88 -0.75 4.35 4.84 2k43A1 LEU 79 HB2 0.08 -0.06 0.01 -0.04 1.64 1.63 2k43A1 LEU 79 HB3 0.09 -0.08 0.04 -0.04 1.64 1.66 2k43A1 LEU 79 HG 0.06 0.12 0.00 -0.04 1.64 1.78 2k43A1 LEU 79 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.84 2k43A1 LEU 79 HD23 0.07 0.01 -0.20 -0.04 0.89 0.73 2k43A1 GLU 80 H 0.14 0.58 0.32 -0.55 8.60 9.09 2k43A1 GLU 80 HA 0.26 0.24 0.96 -0.75 4.29 5.00 2k43A1 GLU 80 HB2 0.28 -0.04 -0.00 -0.04 2.09 2.29 2k43A1 GLU 80 HB3 0.14 -0.03 0.07 -0.04 1.99 2.12 2k43A1 GLU 80 HG2 0.08 -0.06 -0.34 -0.04 2.34 1.98 2k43A1 GLU 80 HG3 0.02 0.19 0.08 -0.04 2.34 2.60 2k43A1 ARG 81 H 0.10 0.52 0.15 -0.55 8.46 8.69 2k43A1 ARG 81 HA 0.08 0.14 0.87 -0.75 4.34 4.67 2k43A1 ARG 81 HB2 0.10 0.02 -0.10 -0.04 1.90 1.89 2k43A1 ARG 81 HB3 0.12 -0.07 -0.01 -0.04 1.80 1.79 2k43A1 ARG 81 HG2 0.09 0.01 -0.52 -0.04 1.67 1.21 2k43A1 ARG 81 HG3 0.09 0.01 -0.07 -0.04 1.67 1.67 2k43A1 ARG 81 HD2 0.18 -0.02 -0.11 -0.04 3.22 3.22 2k43A1 ARG 81 HD3 0.16 0.00 -0.14 -0.04 3.22 3.20 2k43A1 LEU 82 H 0.06 0.17 0.12 -0.55 8.37 8.17 2k43A1 LEU 82 HA 0.06 0.19 0.98 -0.75 4.35 4.83 2k43A1 LEU 82 HB2 0.05 -0.05 0.18 -0.04 1.64 1.78 2k43A1 LEU 82 HB3 0.06 0.07 0.03 -0.04 1.64 1.76 2k43A1 LEU 82 HG 0.06 -0.01 -0.14 -0.04 1.64 1.51 2k43A1 LEU 82 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 2k43A1 LEU 82 HD23 0.06 0.02 -0.07 -0.04 0.89 0.86 2k43A1 GLU 83 H 0.08 0.49 0.31 -0.55 8.60 8.92 2k43A1 GLU 83 HA 0.07 0.08 0.77 -0.75 4.29 4.46 2k43A1 GLU 83 HB2 0.10 -0.02 -0.04 -0.04 2.09 2.08 2k43A1 GLU 83 HB3 0.17 0.11 -0.02 -0.04 1.99 2.20 2k43A1 GLU 83 HG2 0.14 -0.01 -0.02 -0.04 2.34 2.41 2k43A1 GLU 83 HG3 0.22 0.21 0.02 -0.04 2.34 2.75 2k43A1 GLU 84 H 0.05 0.11 0.16 -0.55 8.60 8.37 2k43A1 GLU 84 HA -0.09 0.18 0.61 -0.75 4.29 4.23 2k43A1 GLU 84 HB2 -0.02 0.06 0.09 -0.04 2.09 2.18 2k43A1 GLU 84 HB3 -0.02 0.04 0.07 -0.04 1.99 2.04 2k43A1 GLU 84 HG2 -0.05 0.05 0.05 -0.04 2.34 2.35 2k43A1 GLU 84 HG3 -0.11 -0.02 0.10 -0.04 2.34 2.27 2k43A1 ASN 85 H -0.27 0.18 0.17 -0.55 8.53 8.06 2k43A1 ASN 85 HA -0.33 0.03 0.33 -0.75 4.76 4.03 2k43A1 ASN 85 HB2 -0.10 0.24 0.17 -0.04 2.88 3.15 2k43A1 ASN 85 HB3 -0.24 0.01 0.18 -0.04 2.79 2.70 2k43A1 ASN 85 HD21 0.03 0.04 -0.40 -0.04 7.03 6.67 2k43A1 ASN 85 HD22 -0.00 0.01 -0.08 -0.04 7.74 7.62 2k43A1 HIS 86 H -0.32 -0.08 -0.61 -0.55 8.41 6.85 2k43A1 HIS 86 HA -0.10 0.10 0.24 -0.75 4.63 4.11 2k43A1 HIS 86 HB2 -0.21 0.19 -0.12 -0.04 3.26 3.08 2k43A1 HIS 86 HB3 -0.11 0.01 0.13 -0.04 3.20 3.19 2k43A1 HIS 86 HD2 -0.04 0.06 0.01 -0.04 6.97 6.95 2k43A1 HIS 86 HE1 -0.04 -0.00 -0.03 -0.04 7.75 7.63 2k43A1 TYR 87 H -0.06 0.16 -0.33 -0.55 8.29 7.52 2k43A1 TYR 87 HA 0.03 0.21 0.90 -0.75 4.56 4.94 2k43A1 TYR 87 HB2 -0.01 -0.10 -0.04 -0.04 3.06 2.88 2k43A1 TYR 87 HB3 -0.03 0.03 0.03 -0.04 2.98 2.97 2k43A1 TYR 87 HD2 -0.00 0.04 -0.07 -0.04 7.15 7.07 2k43A1 TYR 87 HE2 -0.01 -0.05 -0.06 -0.04 6.85 6.69 2k43A1 ASN 88 H 0.14 0.58 0.37 -0.55 8.53 9.07 2k43A1 ASN 88 HA 0.04 0.16 1.20 -0.75 4.76 5.41 2k43A1 ASN 88 HB2 0.03 0.02 0.03 -0.04 2.88 2.92 2k43A1 ASN 88 HB3 -0.11 0.02 0.08 -0.04 2.79 2.74 2k43A1 ASN 88 HD21 0.04 -0.01 -0.05 -0.04 7.03 6.97 2k43A1 ASN 88 HD22 0.06 -0.01 -0.05 -0.04 7.74 7.70 2k43A1 THR 89 H -0.02 0.60 0.43 -0.55 8.28 8.75 2k43A1 THR 89 HA 0.03 0.24 0.96 -0.75 4.39 4.87 2k43A1 THR 89 HB 0.10 -0.12 0.04 -0.04 4.32 4.30 2k43A1 THR 89 HG23 0.08 0.06 0.11 -0.04 1.22 1.43 2k43A1 TYR 90 H 0.50 0.33 0.27 -0.55 8.29 8.84 2k43A1 TYR 90 HA 0.16 0.28 1.04 -0.75 4.56 5.28 2k43A1 TYR 90 HB2 -0.09 0.10 0.08 -0.04 3.06 3.11 2k43A1 TYR 90 HB3 -0.07 -0.03 -0.02 -0.04 2.98 2.82 2k43A1 TYR 90 HD2 -0.48 0.02 -0.12 -0.04 7.15 6.52 2k43A1 TYR 90 HE2 -0.12 -0.01 -0.16 -0.04 6.85 6.51 2k43A1 ILE 91 H 0.24 0.89 0.39 -0.55 8.25 9.22 2k43A1 ILE 91 HA 0.04 0.11 0.99 -0.75 4.18 4.57 2k43A1 ILE 91 HB 0.08 -0.17 -0.03 -0.04 1.89 1.73 2k43A1 ILE 91 HG12 0.12 0.22 -0.11 -0.04 1.49 1.68 2k43A1 ILE 91 HG13 0.04 0.00 -0.15 -0.04 1.21 1.06 2k43A1 ILE 91 HG23 -0.08 0.04 -0.12 -0.04 0.93 0.73 2k43A1 ILE 91 HD13 0.02 0.02 -0.28 -0.04 0.88 0.60 2k43A1 SER 92 H 0.00 0.74 0.08 -0.55 8.46 8.74 2k43A1 SER 92 HA 0.09 0.10 0.50 -0.75 4.49 4.43 2k43A1 SER 92 HB2 0.04 -0.07 0.03 -0.04 3.95 3.91 2k43A1 SER 92 HB3 -0.11 -0.03 -0.04 -0.04 3.93 3.71 2k43A1 LYS 93 H 0.24 0.35 0.37 -0.55 8.42 8.82 2k43A1 LYS 93 HA 0.08 0.03 0.24 -0.75 4.32 3.92 2k43A1 LYS 93 HB2 0.09 -0.10 0.04 -0.04 1.87 1.86 2k43A1 LYS 93 HB3 0.01 0.10 -0.10 -0.04 1.79 1.76 2k43A1 LYS 93 HG2 0.02 0.00 0.01 -0.04 1.46 1.45 2k43A1 LYS 93 HG3 0.05 -0.02 -0.07 -0.04 1.46 1.38 2k43A1 LYS 93 HD2 0.03 0.01 -0.41 -0.04 1.69 1.28 2k43A1 LYS 93 HD3 -0.02 -0.00 -0.20 -0.04 1.68 1.41 2k43A1 LYS 93 HE2 0.02 0.00 -0.12 -0.04 2.99 2.86 2k43A1 LYS 93 HE3 0.01 0.02 -0.21 -0.04 2.99 2.77 2k43A1 LYS 94 H 0.15 0.02 -0.62 -0.55 8.42 7.42 2k43A1 LYS 94 HA 0.02 0.14 0.52 -0.75 4.32 4.25 2k43A1 LYS 94 HB2 0.12 0.09 0.06 -0.04 1.87 2.09 2k43A1 LYS 94 HB3 0.22 -0.14 0.02 -0.04 1.79 1.85 2k43A1 LYS 94 HG2 0.17 -0.03 -0.11 -0.04 1.46 1.46 2k43A1 LYS 94 HG3 0.07 0.02 -0.18 -0.04 1.46 1.32 2k43A1 LYS 94 HD2 -0.00 0.03 0.08 -0.04 1.69 1.76 2k43A1 LYS 94 HD3 0.03 -0.01 0.10 -0.04 1.68 1.76 2k43A1 LYS 94 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2k43A1 LYS 94 HE3 -0.00 0.03 0.07 -0.04 2.99 3.04 2k43A1 HIS 95 H 0.31 0.12 -0.10 -0.55 8.41 8.20 2k43A1 HIS 95 HA 0.10 0.22 0.89 -0.75 4.63 5.08 2k43A1 HIS 95 HB2 0.35 0.06 0.13 -0.04 3.26 3.76 2k43A1 HIS 95 HB3 0.19 -0.06 0.21 -0.04 3.20 3.49 2k43A1 HIS 95 HD2 0.08 -0.01 0.02 -0.04 6.97 7.02 2k43A1 HIS 95 HE1 0.11 -0.09 -0.13 -0.04 7.75 7.61 2k43A1 ALA 96 H 0.09 0.30 -0.90 -0.55 8.40 7.34 2k43A1 ALA 96 HA 0.09 0.10 0.28 -0.75 4.34 4.06 2k43A1 ALA 96 HB3 0.05 -0.02 -0.01 -0.04 1.41 1.38 2k43A1 GLU 97 H 0.05 0.12 -0.47 -0.55 8.60 7.76 2k43A1 GLU 97 HA 0.03 0.07 0.31 -0.75 4.29 3.95 2k43A1 GLU 97 HB2 0.01 0.02 0.06 -0.04 2.09 2.14 2k43A1 GLU 97 HB3 0.05 -0.01 -0.02 -0.04 1.99 1.97 2k43A1 GLU 97 HG2 0.03 0.03 -0.15 -0.04 2.34 2.21 2k43A1 GLU 97 HG3 0.02 -0.00 0.04 -0.04 2.34 2.35 2k43A1 LYS 98 H 0.13 0.44 -0.37 -0.55 8.42 8.07 2k43A1 LYS 98 HA 0.04 0.16 0.68 -0.75 4.32 4.44 2k43A1 LYS 98 HB2 0.14 0.05 0.08 -0.04 1.87 2.10 2k43A1 LYS 98 HB3 -0.00 0.00 0.12 -0.04 1.79 1.87 2k43A1 LYS 98 HG2 0.04 0.03 -0.06 -0.04 1.46 1.44 2k43A1 LYS 98 HG3 0.14 -0.08 -0.05 -0.04 1.46 1.42 2k43A1 LYS 98 HD2 0.07 0.00 0.02 -0.04 1.69 1.75 2k43A1 LYS 98 HD3 -0.04 0.01 0.02 -0.04 1.68 1.62 2k43A1 LYS 98 HE2 0.05 0.01 -0.01 -0.04 2.99 2.99 2k43A1 LYS 98 HE3 0.19 -0.02 -0.01 -0.04 2.99 3.11 2k43A1 ASN 99 H 0.08 0.31 -0.31 -0.55 8.53 8.06 2k43A1 ASN 99 HA -0.03 0.05 0.26 -0.75 4.76 4.29 2k43A1 ASN 99 HB2 0.01 0.26 0.02 -0.04 2.88 3.14 2k43A1 ASN 99 HB3 -0.07 -0.08 0.16 -0.04 2.79 2.76 2k43A1 ASN 99 HD21 0.02 0.07 -0.43 -0.04 7.03 6.65 2k43A1 ASN 99 HD22 0.01 -0.02 -0.10 -0.04 7.74 7.59 2k43A1 TRP 100 H 0.25 0.08 -0.16 -0.55 7.97 7.59 2k43A1 TRP 100 HA 0.06 0.15 0.42 -0.75 4.62 4.50 2k43A1 TRP 100 HB2 0.05 -0.01 0.01 -0.04 3.23 3.24 2k43A1 TRP 100 HB3 0.05 -0.07 0.01 -0.04 3.23 3.18 2k43A1 TRP 100 HD1 0.24 -0.01 0.25 -0.04 7.22 7.66 2k43A1 TRP 100 HE1 0.11 0.34 0.18 -0.04 10.20 10.80 2k43A1 TRP 100 HE3 -0.06 -0.09 0.00 -0.04 7.59 7.40 2k43A1 TRP 100 HZ2 0.02 -0.11 -0.29 -0.04 7.44 7.02 2k43A1 TRP 100 HZ3 -0.15 0.45 -0.10 -0.04 7.13 7.29 2k43A1 TRP 100 HH2 -0.02 -0.10 -0.15 -0.04 7.19 6.87 2k43A1 PHE 101 H 0.67 0.30 0.23 -0.55 8.34 8.98 2k43A1 PHE 101 HA 0.06 0.05 0.70 -0.75 4.62 4.67 2k43A1 PHE 101 HB2 0.04 -0.03 -0.37 -0.04 3.15 2.75 2k43A1 PHE 101 HB3 0.00 0.09 -0.09 -0.04 3.06 3.03 2k43A1 PHE 101 HD2 0.17 0.12 0.07 -0.04 7.28 7.61 2k43A1 PHE 101 HE2 0.15 -0.01 0.02 -0.04 7.38 7.50 2k43A1 PHE 101 HZ 0.16 -0.03 0.01 -0.04 7.32 7.42 2k43A1 VAL 102 H 0.09 0.56 0.16 -0.55 8.24 8.50 2k43A1 VAL 102 HA -0.30 0.13 0.83 -0.75 4.13 4.03 2k43A1 VAL 102 HB -0.09 -0.06 -0.23 -0.04 2.12 1.70 2k43A1 VAL 102 HG13 -0.67 -0.00 -0.29 -0.04 0.97 -0.03 2k43A1 VAL 102 HG23 -0.75 -0.02 -0.42 -0.04 0.95 -0.28 2k43A1 GLY 103 H -0.16 0.27 0.01 -0.55 8.43 8.00 2k43A1 GLY 103 HA2 0.35 0.23 0.85 -0.51 4.01 4.93 2k43A1 GLY 103 HA3 0.03 0.01 0.21 -0.51 4.01 3.75 2k43A1 LEU 104 H 0.27 0.46 0.18 -0.55 8.37 8.74 2k43A1 LEU 104 HA -0.03 0.03 0.83 -0.75 4.35 4.42 2k43A1 LEU 104 HB2 -0.01 0.01 -0.07 -0.04 1.64 1.52 2k43A1 LEU 104 HB3 -0.11 0.02 -0.11 -0.04 1.64 1.40 2k43A1 LEU 104 HG -0.11 0.04 0.02 -0.04 1.64 1.54 2k43A1 LEU 104 HD13 0.21 0.01 -0.06 -0.04 0.93 1.05 2k43A1 LEU 104 HD23 -0.20 0.02 -0.14 -0.04 0.89 0.53 2k43A1 LYS 105 H -0.00 0.33 0.11 -0.55 8.42 8.30 2k43A1 LYS 105 HA 0.02 0.21 1.01 -0.75 4.32 4.80 2k43A1 LYS 105 HB2 -0.00 0.07 0.04 -0.04 1.87 1.93 2k43A1 LYS 105 HB3 0.01 -0.21 0.37 -0.04 1.79 1.92 2k43A1 LYS 105 HG2 -0.01 0.07 -0.02 -0.04 1.46 1.46 2k43A1 LYS 105 HG3 -0.01 -0.08 -0.11 -0.04 1.46 1.22 2k43A1 LYS 105 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.67 2k43A1 LYS 105 HD3 -0.02 0.02 -0.08 -0.04 1.68 1.56 2k43A1 LYS 105 HE2 -0.03 -0.06 -0.04 -0.04 2.99 2.82 2k43A1 LYS 105 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.91 2k43A1 LYS 106 H 0.04 0.30 -0.10 -0.55 8.42 8.10 2k43A1 LYS 106 HA 0.04 0.04 0.48 -0.75 4.32 4.12 2k43A1 LYS 106 HB2 0.02 0.02 -0.13 -0.04 1.87 1.74 2k43A1 LYS 106 HB3 0.04 0.05 -0.05 -0.04 1.79 1.79 2k43A1 LYS 106 HG2 -0.05 -0.04 -0.05 -0.04 1.46 1.27 2k43A1 LYS 106 HG3 -0.04 0.01 -0.59 -0.04 1.46 0.80 2k43A1 LYS 106 HD2 -0.18 0.19 -0.35 -0.04 1.69 1.32 2k43A1 LYS 106 HD3 -0.08 -0.06 0.02 -0.04 1.68 1.51 2k43A1 LYS 106 HE2 -0.29 0.51 0.19 -0.04 2.99 3.35 2k43A1 LYS 106 HE3 -0.35 -0.38 0.02 -0.04 2.99 2.24 2k43A1 ASN 107 H -0.02 0.08 -0.11 -0.55 8.53 7.93 2k43A1 ASN 107 HA -0.32 0.16 0.22 -0.75 4.76 4.07 2k43A1 ASN 107 HB2 -0.25 0.11 0.08 -0.04 2.88 2.78 2k43A1 ASN 107 HB3 -0.19 -0.13 -0.03 -0.04 2.79 2.39 2k43A1 ASN 107 HD21 -0.09 0.12 -0.10 -0.04 7.03 6.91 2k43A1 ASN 107 HD22 -0.06 -0.08 -0.08 -0.04 7.74 7.49 2k43A1 GLY 108 H 0.05 -0.09 -1.38 -0.55 8.43 6.46 2k43A1 GLY 108 HA2 0.03 0.22 0.91 -0.51 4.01 4.66 2k43A1 GLY 108 HA3 0.01 -0.08 0.24 -0.51 4.01 3.67 2k43A1 SER 109 H 0.03 0.75 0.39 -0.55 8.46 9.08 2k43A1 SER 109 HA 0.01 0.09 0.67 -0.75 4.49 4.50 2k43A1 SER 109 HB2 0.01 0.14 -0.51 -0.04 3.95 3.55 2k43A1 SER 109 HB3 0.01 -0.00 -0.16 -0.04 3.93 3.73 2k43A1 CYS 110 H 0.01 0.11 0.15 -0.55 8.50 8.22 2k43A1 CYS 110 HA 0.00 0.14 0.45 -0.75 4.58 4.42 2k43A1 CYS 110 HB2 0.04 0.17 0.19 -0.04 2.97 3.33 2k43A1 CYS 110 HB3 0.03 -0.04 0.08 -0.04 2.97 3.00 2k43A1 LYS 111 H -0.02 0.20 0.31 -0.55 8.42 8.36 2k43A1 LYS 111 HA -0.04 -0.14 0.19 -0.75 4.32 3.58 2k43A1 LYS 111 HB2 -0.15 -0.00 0.01 -0.04 1.87 1.69 2k43A1 LYS 111 HB3 -0.10 0.01 -0.12 -0.04 1.79 1.54 2k43A1 LYS 111 HG2 -0.06 0.12 0.26 -0.04 1.46 1.74 2k43A1 LYS 111 HG3 -0.14 0.02 -0.03 -0.04 1.46 1.27 2k43A1 LYS 111 HD2 -0.05 -0.09 0.04 -0.04 1.69 1.55 2k43A1 LYS 111 HD3 -0.02 -0.12 0.31 -0.04 1.68 1.80 2k43A1 LYS 111 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 2k43A1 LYS 111 HE3 -0.00 0.11 0.08 -0.04 2.99 3.14 2k43A1 ARG 112 H -0.08 0.46 0.22 -0.55 8.46 8.51 2k43A1 ARG 112 HA -0.05 0.19 0.80 -0.75 4.34 4.53 2k43A1 ARG 112 HB2 -0.03 -0.05 0.08 -0.04 1.90 1.85 2k43A1 ARG 112 HB3 -0.01 -0.04 -0.03 -0.04 1.80 1.68 2k43A1 ARG 112 HG2 -0.02 0.13 -0.20 -0.04 1.67 1.55 2k43A1 ARG 112 HG3 -0.01 -0.06 -0.10 -0.04 1.67 1.47 2k43A1 ARG 112 HD2 0.01 -0.08 -0.05 -0.04 3.22 3.05 2k43A1 ARG 112 HD3 -0.01 0.10 -0.12 -0.04 3.22 3.16 2k43A1 GLY 113 H -0.13 0.55 0.29 -0.55 8.43 8.59 2k43A1 GLY 113 HA2 -0.26 0.09 0.51 -0.51 4.01 3.84 2k43A1 GLY 113 HA3 -0.37 0.02 0.48 -0.51 4.01 3.64 2k43A1 PRO 114 HA 0.24 0.07 0.42 -0.51 4.44 4.66 2k43A1 PRO 114 HB2 0.07 0.05 -0.12 -0.04 2.28 2.25 2k43A1 PRO 114 HB3 0.11 0.02 0.07 -0.04 2.02 2.18 2k43A1 PRO 114 HG2 0.05 0.04 -0.12 -0.04 2.03 1.96 2k43A1 PRO 114 HG3 0.08 0.05 -0.02 -0.04 2.03 2.10 2k43A1 PRO 114 HD2 0.07 -0.05 -0.11 -0.04 3.68 3.55 2k43A1 PRO 114 HD3 0.21 0.10 0.03 -0.04 3.65 3.95 2k43A1 ARG 115 H -0.01 0.30 -0.50 -0.55 8.46 7.70 2k43A1 ARG 115 HA -0.36 0.22 0.80 -0.75 4.34 4.24 2k43A1 ARG 115 HB2 -0.10 0.02 -0.05 -0.04 1.90 1.73 2k43A1 ARG 115 HB3 -0.14 -0.11 0.08 -0.04 1.80 1.58 2k43A1 ARG 115 HG2 -0.01 -0.01 -0.12 -0.04 1.67 1.49 2k43A1 ARG 115 HG3 0.02 0.16 -0.37 -0.04 1.67 1.43 2k43A1 ARG 115 HD2 0.01 -0.11 -0.27 -0.04 3.22 2.80 2k43A1 ARG 115 HD3 -0.02 -0.00 -0.12 -0.04 3.22 3.04 2k43A1 THR 116 H -0.04 0.26 -0.06 -0.55 8.28 7.90 2k43A1 THR 116 HA -0.19 -0.02 0.61 -0.75 4.39 4.03 2k43A1 THR 116 HB 0.01 -0.06 -0.09 -0.04 4.32 4.15 2k43A1 THR 116 HG23 -0.16 0.06 -0.13 -0.04 1.22 0.95 2k43A1 HIS 117 H -0.40 0.45 0.48 -0.55 8.41 8.39 2k43A1 HIS 117 HA -1.46 0.04 0.36 -0.75 4.63 2.82 2k43A1 HIS 117 HB2 -0.10 -0.09 0.06 -0.04 3.26 3.10 2k43A1 HIS 117 HB3 0.12 0.20 0.23 -0.04 3.20 3.70 2k43A1 HIS 117 HD2 -0.01 -0.02 -0.84 -0.04 6.97 6.05 2k43A1 HIS 117 HE1 0.10 0.18 -0.12 -0.04 7.75 7.87 2k43A1 TYR 118 H 0.06 0.19 0.05 -0.55 8.29 8.04 2k43A1 TYR 118 HA -0.13 0.21 0.90 -0.75 4.56 4.78 2k43A1 TYR 118 HB2 -0.07 -0.00 0.20 -0.04 3.06 3.16 2k43A1 TYR 118 HB3 -0.06 0.02 0.08 -0.04 2.98 2.98 2k43A1 TYR 118 HD2 -0.14 -0.01 -0.01 -0.04 7.15 6.95 2k43A1 TYR 118 HE2 -0.09 0.00 -0.04 -0.04 6.85 6.68 2k43A1 GLY 119 H -0.09 0.69 0.04 -0.55 8.43 8.52 2k43A1 GLY 119 HA2 0.12 0.15 0.75 -0.51 4.01 4.51 2k43A1 GLY 119 HA3 0.03 0.07 0.32 -0.51 4.01 3.92 2k43A1 GLN 120 H -0.13 0.26 0.36 -0.55 8.47 8.41 2k43A1 GLN 120 HA -0.04 0.22 0.89 -0.75 4.36 4.67 2k43A1 GLN 120 HB2 -0.11 0.11 0.08 -0.04 2.15 2.19 2k43A1 GLN 120 HB3 -0.07 -0.19 0.05 -0.04 2.02 1.77 2k43A1 GLN 120 HG2 -0.04 0.04 -0.02 -0.04 2.40 2.34 2k43A1 GLN 120 HG3 -0.05 0.03 -0.29 -0.04 2.39 2.04 2k43A1 GLN 120 HE21 -0.05 -0.12 -0.08 -0.04 6.97 6.68 2k43A1 GLN 120 HE22 -0.04 0.02 -0.12 -0.04 7.69 7.52 2k43A1 LYS 121 H -0.05 0.26 0.15 -0.55 8.42 8.22 2k43A1 LYS 121 HA -0.11 0.21 0.79 -0.75 4.32 4.46 2k43A1 LYS 121 HB2 -0.05 0.03 0.09 -0.04 1.87 1.90 2k43A1 LYS 121 HB3 -0.08 0.02 0.21 -0.04 1.79 1.90 2k43A1 LYS 121 HG2 0.00 0.04 -0.05 -0.04 1.46 1.41 2k43A1 LYS 121 HG3 -0.02 0.02 -0.01 -0.04 1.46 1.41 2k43A1 LYS 121 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 2k43A1 LYS 121 HD3 -0.05 -0.00 0.03 -0.04 1.68 1.61 2k43A1 LYS 121 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 2k43A1 LYS 121 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 2k43A1 ALA 122 H -0.09 0.05 -0.37 -0.55 8.40 7.44 2k43A1 ALA 122 HA -0.03 0.13 0.79 -0.75 4.34 4.48 2k43A1 ALA 122 HB3 -0.01 0.08 0.14 -0.04 1.41 1.58 2k43A1 ILE 123 H -0.21 0.16 -0.46 -0.55 8.25 7.19 2k43A1 ILE 123 HA -0.10 0.08 0.81 -0.75 4.18 4.22 2k43A1 ILE 123 HB -0.58 0.05 0.05 -0.04 1.89 1.37 2k43A1 ILE 123 HG12 -0.24 0.03 0.13 -0.04 1.49 1.37 2k43A1 ILE 123 HG13 -0.37 0.25 0.31 -0.04 1.21 1.36 2k43A1 ILE 123 HG23 -0.31 -0.01 0.08 -0.04 0.93 0.65 2k43A1 ILE 123 HD13 -0.11 -0.00 -0.16 -0.04 0.88 0.57 2k43A1 LEU 124 H -0.36 0.13 -0.51 -0.55 8.37 7.09 2k43A1 LEU 124 HA -0.65 0.24 0.99 -0.75 4.35 4.17 2k43A1 LEU 124 HB2 -0.25 -0.06 0.04 -0.04 1.64 1.33 2k43A1 LEU 124 HB3 -0.22 0.07 0.24 -0.04 1.64 1.69 2k43A1 LEU 124 HG -0.25 0.02 -0.16 -0.04 1.64 1.21 2k43A1 LEU 124 HD13 -0.19 0.02 0.00 -0.04 0.93 0.72 2k43A1 LEU 124 HD23 -0.44 -0.02 -0.00 -0.04 0.89 0.38 2k43A1 PHE 125 H -0.60 0.54 0.27 -0.55 8.34 7.99 2k43A1 PHE 125 HA 0.10 0.08 0.93 -0.75 4.62 4.98 2k43A1 PHE 125 HB2 0.09 0.02 -0.07 -0.04 3.15 3.15 2k43A1 PHE 125 HB3 0.09 0.03 0.15 -0.04 3.06 3.28 2k43A1 PHE 125 HD2 -0.13 0.03 -0.21 -0.04 7.28 6.93 2k43A1 PHE 125 HE2 -0.14 -0.28 0.11 -0.04 7.38 7.02 2k43A1 PHE 125 HZ 0.03 0.45 0.31 -0.04 7.32 8.07 2k43A1 LEU 126 H 0.34 0.58 0.25 -0.55 8.37 8.99 2k43A1 LEU 126 HA 0.16 0.17 0.94 -0.75 4.35 4.86 2k43A1 LEU 126 HB2 0.09 -0.10 0.05 -0.04 1.64 1.64 2k43A1 LEU 126 HB3 0.03 0.08 -0.02 -0.04 1.64 1.69 2k43A1 LEU 126 HG 0.04 0.01 -0.04 -0.04 1.64 1.60 2k43A1 LEU 126 HD13 0.22 0.06 0.15 -0.04 0.93 1.32 2k43A1 LEU 126 HD23 0.22 -0.07 -0.35 -0.04 0.89 0.64 2k43A1 PRO 127 HA 0.15 0.28 0.95 -0.51 4.44 5.31 2k43A1 PRO 127 HB2 0.10 0.03 0.09 -0.04 2.28 2.45 2k43A1 PRO 127 HB3 0.17 0.02 0.01 -0.04 2.02 2.18 2k43A1 PRO 127 HG2 0.07 0.04 0.13 -0.04 2.03 2.23 2k43A1 PRO 127 HG3 0.10 0.02 0.01 -0.04 2.03 2.12 2k43A1 PRO 127 HD2 0.06 0.14 0.19 -0.04 3.68 4.03 2k43A1 PRO 127 HD3 0.10 0.12 0.21 -0.04 3.65 4.04 2k43A1 LEU 128 H 0.13 0.37 0.16 -0.55 8.37 8.48 2k43A1 LEU 128 HA 0.03 0.27 1.00 -0.75 4.35 4.90 2k43A1 LEU 128 HB2 0.12 -0.07 0.15 -0.04 1.64 1.80 2k43A1 LEU 128 HB3 0.03 0.08 0.03 -0.04 1.64 1.75 2k43A1 LEU 128 HG 0.00 -0.09 -0.33 -0.04 1.64 1.18 2k43A1 LEU 128 HD13 -0.19 -0.01 -0.04 -0.04 0.93 0.65 2k43A1 LEU 128 HD23 -0.03 0.06 -0.07 -0.04 0.89 0.81 2k43A1 PRO 129 HA 0.01 0.09 0.76 -0.51 4.44 4.79 2k43A1 PRO 129 HB2 0.00 0.14 -0.01 -0.04 2.28 2.38 2k43A1 PRO 129 HB3 0.00 0.09 -0.05 -0.04 2.02 2.03 2k43A1 PRO 129 HG2 0.01 0.02 0.03 -0.04 2.03 2.05 2k43A1 PRO 129 HG3 0.02 0.01 0.04 -0.04 2.03 2.05 2k43A1 PRO 129 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 2k43A1 PRO 129 HD3 0.03 0.37 0.21 -0.04 3.65 4.21 2k43A1 VAL 130 H -0.02 0.25 0.12 -0.55 8.24 8.03 2k43A1 VAL 130 HA -0.00 0.01 0.74 -0.75 4.13 4.13 2k43A1 VAL 130 HB -0.00 0.16 0.04 -0.04 2.12 2.28 2k43A1 VAL 130 HG13 -0.05 -0.03 0.03 -0.04 0.97 0.89 2k43A1 VAL 130 HG23 -0.09 0.01 0.06 -0.04 0.95 0.89 2k43A1 SER 131 H 0.02 0.07 0.14 -0.55 8.46 8.14 2k43A1 SER 131 HA 0.03 0.13 0.68 -0.75 4.49 4.57 2k43A1 SER 131 HB2 0.01 0.00 -0.13 -0.04 3.95 3.79 2k43A1 SER 131 HB3 0.01 0.06 -0.10 -0.04 3.93 3.86 2k43A1 SER 132 H 0.03 0.11 -0.01 -0.55 8.46 8.04 2k43A1 SER 132 HA 0.03 0.29 0.84 -0.75 4.49 4.90 2k43A1 SER 132 HB2 0.01 -0.04 0.20 -0.04 3.95 4.08 2k43A1 SER 132 HB3 -0.01 0.00 0.07 -0.04 3.93 3.96 2k43A1 ASP 133 H 0.01 0.26 -0.06 -0.55 8.40 8.06 2k43A1 ASP 133 HA 0.00 0.23 0.65 -0.75 4.63 4.76 2k43A1 ASP 133 HB2 0.01 0.04 0.02 -0.04 2.71 2.74 2k43A1 ASP 133 HB3 0.00 -0.01 0.02 -0.04 2.70 2.68