============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 9 0.840 41.103 42.393 41.174 -99.200 -91.000 PHE 24 1.000 33.738 37.126 31.752 -99.200 -91.000 PHE 35 1.000 28.162 47.204 43.012 -99.200 -91.000 PHE 37 1.000 26.453 40.140 43.653 -99.200 -91.000 PHE 55 1.000 30.527 34.731 28.190 -99.200 -91.000 PHE 56 1.000 31.049 33.391 35.762 -99.200 -91.000 PHE 60 1.000 19.568 30.959 42.720 -99.200 -91.000 HIS 68 0.900 16.005 23.797 28.927 -99.200 -91.000 TRP 77 1.040 11.204 39.356 32.563 -99.200 -91.000 TRP6 77 1.020 13.056 40.301 33.664 -99.200 -91.000 HIS 81 0.900 14.134 46.054 31.316 -99.200 -91.000 PHE 99 1.000 6.005 37.550 40.480 -99.200 -91.000 TRP 108 1.040 5.594 31.042 40.484 -99.200 -91.000 TRP6 108 1.020 4.110 32.680 41.325 -99.200 -91.000 HIS 111 0.900 8.098 36.201 45.382 -99.200 -91.000 PHE 131 1.000 19.880 43.247 29.369 -99.200 -91.000 PHE 134 1.000 25.406 42.231 40.573 -99.200 -91.000 TRP 142 1.040 21.126 48.239 44.037 -99.200 -91.000 TRP6 142 1.020 23.235 47.845 43.062 -99.200 -91.000 TYR 167 0.840 39.863 36.863 21.641 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k2nB1 SER -2 HA -0.01 0.03 0.19 -0.75 4.49 3.96 3k2nB1 SER -2 HB2 -0.02 -0.06 0.13 -0.04 3.95 3.96 3k2nB1 SER -2 HB3 -0.02 0.09 0.08 -0.04 3.93 4.04 3k2nB1 ASN -1 H -0.01 0.18 0.13 -0.55 8.53 8.28 3k2nB1 ASN -1 HA 0.00 0.11 0.53 -0.75 4.76 4.65 3k2nB1 ASN -1 HB2 -0.00 0.03 0.14 -0.04 2.88 3.01 3k2nB1 ASN -1 HB3 -0.01 0.00 0.10 -0.04 2.79 2.83 3k2nB1 ASN -1 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 3k2nB1 ASN -1 HD22 0.00 -0.01 0.14 -0.04 7.74 7.83 3k2nB1 ALA 0 H -0.02 0.08 -0.20 -0.55 8.40 7.72 3k2nB1 ALA 0 HA -0.03 0.10 0.34 -0.75 4.34 4.01 3k2nB1 ALA 0 HB3 -0.05 0.03 0.02 -0.04 1.41 1.37 3k2nB1 ALA 1 H -0.02 0.15 -0.44 -0.55 8.40 7.54 3k2nB1 ALA 1 HA -0.02 0.09 0.49 -0.75 4.34 4.15 3k2nB1 ALA 1 HB3 0.00 0.06 0.06 -0.04 1.41 1.49 3k2nB1 LEU 2 H 0.01 0.41 0.00 -0.55 8.37 8.24 3k2nB1 LEU 2 HA 0.03 0.05 0.46 -0.75 4.35 4.13 3k2nB1 LEU 2 HB2 0.01 0.04 0.15 -0.04 1.64 1.80 3k2nB1 LEU 2 HB3 0.01 0.03 0.16 -0.04 1.64 1.81 3k2nB1 LEU 2 HG 0.02 -0.04 0.02 -0.04 1.64 1.59 3k2nB1 LEU 2 HD13 0.02 -0.00 -0.13 -0.04 0.93 0.78 3k2nB1 LEU 2 HD23 0.02 0.01 0.05 -0.04 0.89 0.93 3k2nB1 LYS 3 H 0.01 0.54 -0.14 -0.55 8.42 8.28 3k2nB1 LYS 3 HA 0.04 0.01 0.37 -0.75 4.32 3.99 3k2nB1 LYS 3 HB2 0.01 0.05 0.09 -0.04 1.87 1.97 3k2nB1 LYS 3 HB3 0.03 -0.04 -0.02 -0.04 1.79 1.72 3k2nB1 LYS 3 HG2 0.03 -0.02 0.01 -0.04 1.46 1.44 3k2nB1 LYS 3 HG3 0.01 0.05 0.05 -0.04 1.46 1.53 3k2nB1 LYS 3 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 3k2nB1 LYS 3 HD3 0.02 0.00 -0.02 -0.04 1.68 1.63 3k2nB1 LYS 3 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 3k2nB1 LYS 3 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3k2nB1 LEU 4 H 0.02 0.24 -0.59 -0.55 8.37 7.50 3k2nB1 LEU 4 HA 0.05 -0.02 0.17 -0.75 4.35 3.80 3k2nB1 LEU 4 HB2 -0.01 0.07 0.14 -0.04 1.64 1.79 3k2nB1 LEU 4 HB3 0.03 0.21 0.21 -0.04 1.64 2.05 3k2nB1 LEU 4 HG 0.11 -0.07 0.11 -0.04 1.64 1.75 3k2nB1 LEU 4 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.87 3k2nB1 LEU 4 HD23 0.11 -0.01 -0.00 -0.04 0.89 0.94 3k2nB1 GLN 6 HA 0.03 -0.11 0.32 -0.75 4.36 3.84 3k2nB1 GLN 6 HB2 0.06 0.08 0.10 -0.04 2.15 2.34 3k2nB1 GLN 6 HB3 0.03 -0.08 -0.01 -0.04 2.02 1.92 3k2nB1 GLN 6 HG2 0.02 -0.07 0.05 -0.04 2.40 2.36 3k2nB1 GLN 6 HG3 0.03 0.25 0.09 -0.04 2.39 2.73 3k2nB1 GLN 6 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.87 3k2nB1 GLN 6 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 3k2nB1 TYR 7 H 0.17 0.89 -0.69 -0.55 8.29 8.10 3k2nB1 TYR 7 HA 0.00 -0.03 0.45 -0.75 4.56 4.23 3k2nB1 TYR 7 HB2 0.01 0.01 0.06 -0.04 3.06 3.10 3k2nB1 TYR 7 HB3 0.01 0.15 0.14 -0.04 2.98 3.24 3k2nB1 TYR 7 HD2 0.01 0.03 -0.14 -0.04 7.15 7.00 3k2nB1 TYR 7 HE2 0.00 0.00 -0.08 -0.04 6.85 6.74 3k2nB1 ILE 8 H 0.17 0.57 0.34 -0.55 8.25 8.78 3k2nB1 ILE 8 HA 0.06 0.02 0.45 -0.75 4.18 3.96 3k2nB1 ILE 8 HB 0.08 -0.01 0.06 -0.04 1.89 1.97 3k2nB1 ILE 8 HG12 0.25 -0.03 0.13 -0.04 1.49 1.79 3k2nB1 ILE 8 HG13 0.15 0.12 0.10 -0.04 1.21 1.53 3k2nB1 ILE 8 HG23 0.05 -0.01 -0.05 -0.04 0.93 0.87 3k2nB1 ILE 8 HD13 0.17 -0.03 0.01 -0.04 0.88 0.99 3k2nB1 GLY 9 H 0.01 0.19 -0.20 -0.55 8.43 7.89 3k2nB1 GLY 9 HA2 -0.02 0.02 0.36 -0.51 4.01 3.85 3k2nB1 GLY 9 HA3 -0.01 0.06 0.27 -0.51 4.01 3.82 3k2nB1 ASP 10 H -0.08 0.57 -0.22 -0.55 8.40 8.12 3k2nB1 ASP 10 HA -0.08 0.01 0.51 -0.75 4.63 4.32 3k2nB1 ASP 10 HB2 -0.10 0.25 0.16 -0.04 2.71 2.98 3k2nB1 ASP 10 HB3 -0.24 0.02 0.02 -0.04 2.70 2.46 3k2nB1 ALA 11 H -0.32 0.78 0.05 -0.55 8.40 8.37 3k2nB1 ALA 11 HA -0.22 -0.04 0.44 -0.75 4.34 3.77 3k2nB1 ALA 11 HB3 -0.24 0.01 0.11 -0.04 1.41 1.25 3k2nB1 ILE 12 H -0.11 0.62 -0.23 -0.55 8.25 7.98 3k2nB1 ILE 12 HA -0.12 0.00 0.32 -0.75 4.18 3.62 3k2nB1 ILE 12 HB -0.06 0.11 0.12 -0.04 1.89 2.03 3k2nB1 ILE 12 HG12 -0.16 -0.06 -0.01 -0.04 1.49 1.22 3k2nB1 ILE 12 HG13 -0.11 0.07 0.03 -0.04 1.21 1.16 3k2nB1 ILE 12 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.72 3k2nB1 ILE 12 HD13 -0.03 -0.02 -0.17 -0.04 0.88 0.62 3k2nB1 GLY 13 H -0.07 0.37 -0.24 -0.55 8.43 7.94 3k2nB1 GLY 13 HA2 -0.02 0.05 0.55 -0.51 4.01 4.08 3k2nB1 GLY 13 HA3 -0.04 -0.03 0.32 -0.51 4.01 3.76 3k2nB1 THR 14 H -0.07 0.42 -0.27 -0.55 8.28 7.80 3k2nB1 THR 14 HA -0.04 0.19 1.04 -0.75 4.39 4.82 3k2nB1 THR 14 HB -0.05 -0.11 0.05 -0.04 4.32 4.18 3k2nB1 THR 14 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.02 3k2nB1 ILE 15 H -0.06 0.49 0.04 -0.55 8.25 8.17 3k2nB1 ILE 15 HA -0.03 0.01 0.57 -0.75 4.18 3.97 3k2nB1 ILE 15 HB -0.09 0.11 0.14 -0.04 1.89 2.00 3k2nB1 ILE 15 HG12 -0.05 -0.05 -0.08 -0.04 1.49 1.27 3k2nB1 ILE 15 HG13 -0.08 0.04 0.04 -0.04 1.21 1.17 3k2nB1 ILE 15 HG23 -0.04 -0.02 -0.19 -0.04 0.93 0.63 3k2nB1 ILE 15 HD13 -0.08 -0.02 0.00 -0.04 0.88 0.74 3k2nB1 ARG 16 H -0.01 0.16 0.20 -0.55 8.46 8.25 3k2nB1 ARG 16 HA 0.01 0.15 0.36 -0.75 4.34 4.10 3k2nB1 ARG 16 HB2 -0.01 0.03 0.16 -0.04 1.90 2.04 3k2nB1 ARG 16 HB3 0.00 -0.04 -0.00 -0.04 1.80 1.72 3k2nB1 ARG 16 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.63 3k2nB1 ARG 16 HG3 -0.01 0.06 -0.00 -0.04 1.67 1.68 3k2nB1 ARG 16 HD2 -0.01 0.03 0.02 -0.04 3.22 3.21 3k2nB1 ARG 16 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 3k2nB1 ASP 17 H 0.01 0.04 -0.06 -0.55 8.40 7.83 3k2nB1 ASP 17 HA 0.04 0.21 0.63 -0.75 4.63 4.76 3k2nB1 ASP 17 HB2 0.02 0.06 0.10 -0.04 2.71 2.85 3k2nB1 ASP 17 HB3 0.02 -0.05 0.13 -0.04 2.70 2.76 3k2nB1 PRO 18 HA 0.07 0.15 0.35 -0.51 4.44 4.50 3k2nB1 PRO 18 HB2 0.25 0.03 -0.01 -0.04 2.28 2.52 3k2nB1 PRO 18 HB3 0.25 0.11 0.12 -0.04 2.02 2.46 3k2nB1 PRO 18 HG2 0.09 -0.06 0.15 -0.04 2.03 2.16 3k2nB1 PRO 18 HG3 0.12 0.11 0.13 -0.04 2.03 2.35 3k2nB1 PRO 18 HD2 0.07 0.01 0.31 -0.04 3.68 4.02 3k2nB1 PRO 18 HD3 0.09 0.44 0.36 -0.04 3.65 4.51 3k2nB1 GLN 19 H 0.10 0.14 -0.06 -0.55 8.47 8.11 3k2nB1 GLN 19 HA 0.24 0.14 0.49 -0.75 4.36 4.47 3k2nB1 GLN 19 HB2 0.09 0.00 0.13 -0.04 2.15 2.33 3k2nB1 GLN 19 HB3 0.12 0.02 0.00 -0.04 2.02 2.12 3k2nB1 GLN 19 HG2 0.09 0.03 0.04 -0.04 2.40 2.52 3k2nB1 GLN 19 HG3 0.27 0.01 0.07 -0.04 2.39 2.70 3k2nB1 GLN 19 HE21 -0.17 0.10 -0.01 -0.04 6.97 6.86 3k2nB1 GLN 19 HE22 0.03 -0.08 0.02 -0.04 7.69 7.61 3k2nB1 GLU 20 H 0.07 0.08 -0.20 -0.55 8.60 8.00 3k2nB1 GLU 20 HA 0.08 0.09 0.64 -0.75 4.29 4.35 3k2nB1 GLU 20 HB2 0.04 0.02 0.06 -0.04 2.09 2.17 3k2nB1 GLU 20 HB3 0.05 -0.00 0.06 -0.04 1.99 2.05 3k2nB1 GLU 20 HG2 0.03 -0.11 0.05 -0.04 2.34 2.26 3k2nB1 GLU 20 HG3 0.00 0.18 -0.11 -0.04 2.34 2.36 3k2nB1 LEU 21 H -0.03 0.56 -0.16 -0.55 8.37 8.19 3k2nB1 LEU 21 HA -0.14 0.03 0.51 -0.75 4.35 3.99 3k2nB1 LEU 21 HB2 -0.17 0.14 -0.02 -0.04 1.64 1.55 3k2nB1 LEU 21 HB3 -0.32 0.09 0.15 -0.04 1.64 1.52 3k2nB1 LEU 21 HG -1.01 -0.05 -0.27 -0.04 1.64 0.27 3k2nB1 LEU 21 HD13 -0.23 -0.01 -0.11 -0.04 0.93 0.54 3k2nB1 LEU 21 HD23 -0.29 0.04 -0.02 -0.04 0.89 0.57 3k2nB1 PHE 22 H -0.10 0.50 -0.20 -0.55 8.34 7.99 3k2nB1 PHE 22 HA -0.24 0.03 0.49 -0.75 4.62 4.15 3k2nB1 PHE 22 HB2 -0.89 0.10 0.14 -0.04 3.15 2.46 3k2nB1 PHE 22 HB3 -1.29 -0.05 0.03 -0.04 3.06 1.70 3k2nB1 PHE 22 HD2 -0.05 0.14 0.00 -0.04 7.28 7.33 3k2nB1 PHE 22 HE2 0.11 -0.01 -0.05 -0.04 7.38 7.40 3k2nB1 PHE 22 HZ -0.01 -0.04 -0.30 -0.04 7.32 6.93 3k2nB1 ARG 23 H -0.04 0.53 -0.00 -0.55 8.46 8.39 3k2nB1 ARG 23 HA 0.34 0.07 0.56 -0.75 4.34 4.56 3k2nB1 ARG 23 HB2 0.17 0.09 0.24 -0.04 1.90 2.35 3k2nB1 ARG 23 HB3 0.13 0.00 -0.02 -0.04 1.80 1.88 3k2nB1 ARG 23 HG2 0.18 -0.02 0.03 -0.04 1.67 1.82 3k2nB1 ARG 23 HG3 0.44 0.03 0.09 -0.04 1.67 2.19 3k2nB1 ARG 23 HD2 0.17 0.01 0.02 -0.04 3.22 3.37 3k2nB1 ARG 23 HD3 0.40 0.05 0.02 -0.04 3.22 3.64 3k2nB1 THR 24 H 0.02 0.56 -0.26 -0.55 8.28 8.05 3k2nB1 THR 24 HA 0.09 0.01 0.42 -0.75 4.39 4.15 3k2nB1 THR 24 HB 0.00 0.17 0.18 -0.04 4.32 4.64 3k2nB1 THR 24 HG23 0.17 -0.03 -0.13 -0.04 1.22 1.20 3k2nB1 VAL 25 H -0.01 0.55 -0.07 -0.55 8.24 8.16 3k2nB1 VAL 25 HA 0.16 0.04 0.41 -0.75 4.13 3.99 3k2nB1 VAL 25 HB -0.06 0.11 0.14 -0.04 2.12 2.27 3k2nB1 VAL 25 HG13 0.13 -0.01 -0.15 -0.04 0.97 0.90 3k2nB1 VAL 25 HG23 -0.00 -0.01 0.02 -0.04 0.95 0.92 3k2nB1 THR 26 H 0.11 0.56 -0.26 -0.55 8.28 8.14 3k2nB1 THR 26 HA 0.29 -0.00 0.30 -0.75 4.39 4.22 3k2nB1 THR 26 HB 0.29 0.07 0.11 -0.04 4.32 4.75 3k2nB1 THR 26 HG23 0.42 -0.02 -0.14 -0.04 1.22 1.43 3k2nB1 ASP 27 H 0.15 0.54 -0.15 -0.55 8.40 8.39 3k2nB1 ASP 27 HA 0.09 0.04 0.42 -0.75 4.63 4.42 3k2nB1 ASP 27 HB2 0.08 0.14 0.16 -0.04 2.71 3.05 3k2nB1 ASP 27 HB3 0.03 -0.06 0.01 -0.04 2.70 2.64 3k2nB1 LYS 28 H 0.09 0.41 -0.42 -0.55 8.42 7.94 3k2nB1 LYS 28 HA -0.07 0.02 0.54 -0.75 4.32 4.06 3k2nB1 LYS 28 HB2 0.00 0.18 0.14 -0.04 1.87 2.15 3k2nB1 LYS 28 HB3 0.03 0.04 -0.00 -0.04 1.79 1.81 3k2nB1 LYS 28 HG2 -1.05 -0.02 0.00 -0.04 1.46 0.36 3k2nB1 LYS 28 HG3 -0.29 -0.05 0.07 -0.04 1.46 1.15 3k2nB1 LYS 28 HD2 -0.22 -0.03 0.04 -0.04 1.69 1.45 3k2nB1 LYS 28 HD3 -0.23 0.03 -0.04 -0.04 1.68 1.41 3k2nB1 LYS 28 HE2 -0.28 -0.02 -0.02 -0.04 2.99 2.62 3k2nB1 LYS 28 HE3 -1.16 0.01 -0.02 -0.04 2.99 1.77 3k2nB1 LEU 29 H 0.19 0.42 -0.32 -0.55 8.37 8.11 3k2nB1 LEU 29 HA 0.27 -0.02 0.47 -0.75 4.35 4.32 3k2nB1 LEU 29 HB2 0.45 0.31 0.15 -0.04 1.64 2.51 3k2nB1 LEU 29 HB3 0.62 -0.10 0.00 -0.04 1.64 2.12 3k2nB1 LEU 29 HG 0.29 0.26 0.03 -0.04 1.64 2.18 3k2nB1 LEU 29 HD13 0.38 -0.04 -0.09 -0.04 0.93 1.14 3k2nB1 LEU 29 HD23 0.43 -0.03 -0.04 -0.04 0.89 1.21 3k2nB1 ARG 30 H 0.07 0.38 -0.40 -0.55 8.46 7.96 3k2nB1 ARG 30 HA -0.18 0.32 0.63 -0.75 4.34 4.36 3k2nB1 ARG 30 HB2 -0.10 0.12 0.11 -0.04 1.90 1.99 3k2nB1 ARG 30 HB3 -0.23 -0.05 0.11 -0.04 1.80 1.58 3k2nB1 ARG 30 HG2 -0.84 -0.01 -0.01 -0.04 1.67 0.77 3k2nB1 ARG 30 HG3 -0.05 0.09 0.01 -0.04 1.67 1.68 3k2nB1 ARG 30 HD2 -0.09 -0.02 0.04 -0.04 3.22 3.12 3k2nB1 ARG 30 HD3 -0.23 -0.03 0.04 -0.04 3.22 2.97 3k2nB1 LEU 31 H -0.04 0.34 -0.29 -0.55 8.37 7.83 3k2nB1 LEU 31 HA -0.10 0.05 0.48 -0.75 4.35 4.03 3k2nB1 LEU 31 HB2 -0.09 0.10 0.06 -0.04 1.64 1.67 3k2nB1 LEU 31 HB3 -0.10 -0.08 0.05 -0.04 1.64 1.48 3k2nB1 LEU 31 HG -0.10 0.11 0.12 -0.04 1.64 1.72 3k2nB1 LEU 31 HD13 -0.10 -0.03 0.01 -0.04 0.93 0.78 3k2nB1 LEU 31 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.72 3k2nB1 LEU 32 H -0.13 0.24 -0.34 -0.55 8.37 7.60 3k2nB1 LEU 32 HA -0.27 0.18 0.95 -0.75 4.35 4.46 3k2nB1 LEU 32 HB2 -0.46 0.06 0.01 -0.04 1.64 1.21 3k2nB1 LEU 32 HB3 -0.85 -0.07 0.01 -0.04 1.64 0.69 3k2nB1 LEU 32 HG -0.17 0.01 -0.25 -0.04 1.64 1.19 3k2nB1 LEU 32 HD13 -0.15 -0.02 -0.16 -0.04 0.93 0.55 3k2nB1 LEU 32 HD23 -0.19 0.01 -0.01 -0.04 0.89 0.67 3k2nB1 PHE 33 H -0.02 0.37 -0.08 -0.55 8.34 8.06 3k2nB1 PHE 33 HA -0.07 0.07 0.90 -0.75 4.62 4.77 3k2nB1 PHE 33 HB2 0.33 0.15 0.01 -0.04 3.15 3.60 3k2nB1 PHE 33 HB3 0.33 -0.05 -0.12 -0.04 3.06 3.17 3k2nB1 PHE 33 HD2 -0.01 0.04 -0.02 -0.04 7.28 7.25 3k2nB1 PHE 33 HE2 0.16 -0.05 -0.06 -0.04 7.38 7.39 3k2nB1 PHE 33 HZ 0.24 -0.07 -0.08 -0.04 7.32 7.38 3k2nB1 ALA 34 H 0.06 0.12 0.04 -0.55 8.40 8.07 3k2nB1 ALA 34 HA -0.17 0.22 0.79 -0.75 4.34 4.42 3k2nB1 ALA 34 HB3 -0.05 -0.01 0.06 -0.04 1.41 1.37 3k2nB1 PHE 35 H -0.57 0.40 0.16 -0.55 8.34 7.78 3k2nB1 PHE 35 HA 0.03 0.06 0.60 -0.75 4.62 4.57 3k2nB1 PHE 35 HB2 -0.01 0.02 -0.00 -0.04 3.15 3.12 3k2nB1 PHE 35 HB3 -0.06 0.01 -0.29 -0.04 3.06 2.68 3k2nB1 PHE 35 HD2 -0.20 -0.08 -0.64 -0.04 7.28 6.32 3k2nB1 PHE 35 HE2 -0.10 0.02 -0.30 -0.04 7.38 6.95 3k2nB1 PHE 35 HZ -0.01 0.04 -0.19 -0.04 7.32 7.12 3k2nB1 ASP 36 H 0.27 0.79 0.50 -0.55 8.40 9.41 3k2nB1 ASP 36 HA 0.05 0.08 0.65 -0.75 4.63 4.66 3k2nB1 ASP 36 HB2 0.13 -0.13 0.12 -0.04 2.71 2.79 3k2nB1 ASP 36 HB3 0.22 0.17 0.13 -0.04 2.70 3.18 3k2nB1 SER 37 H 0.32 0.31 0.32 -0.55 8.46 8.86 3k2nB1 SER 37 HA 0.16 0.24 0.83 -0.75 4.49 4.96 3k2nB1 SER 37 HB2 0.14 -0.01 -0.02 -0.04 3.95 4.02 3k2nB1 SER 37 HB3 -0.15 0.12 0.12 -0.04 3.93 3.97 3k2nB1 ALA 38 H 0.19 0.27 0.19 -0.55 8.40 8.50 3k2nB1 ALA 38 HA 0.20 0.31 0.97 -0.75 4.34 5.06 3k2nB1 ALA 38 HB3 0.28 -0.01 -0.01 -0.04 1.41 1.62 3k2nB1 VAL 39 H 0.07 0.51 0.37 -0.55 8.24 8.65 3k2nB1 VAL 39 HA 0.08 0.23 0.88 -0.75 4.13 4.57 3k2nB1 VAL 39 HB 0.07 -0.05 -0.23 -0.04 2.12 1.87 3k2nB1 VAL 39 HG13 0.05 -0.03 -0.20 -0.04 0.97 0.75 3k2nB1 VAL 39 HG23 0.03 0.01 0.10 -0.04 0.95 1.04 3k2nB1 ILE 40 H 0.15 0.73 0.40 -0.55 8.25 8.99 3k2nB1 ILE 40 HA 0.03 0.33 1.05 -0.75 4.18 4.84 3k2nB1 ILE 40 HB 0.19 -0.17 0.24 -0.04 1.89 2.11 3k2nB1 ILE 40 HG12 0.00 0.06 0.09 -0.04 1.49 1.60 3k2nB1 ILE 40 HG13 0.17 -0.04 -0.20 -0.04 1.21 1.09 3k2nB1 ILE 40 HG23 -0.21 0.01 -0.14 -0.04 0.93 0.55 3k2nB1 ILE 40 HD13 -0.14 0.00 -0.04 -0.04 0.88 0.65 3k2nB1 ILE 41 H 0.02 0.69 0.34 -0.55 8.25 8.75 3k2nB1 ILE 41 HA 0.07 0.26 1.15 -0.75 4.18 4.91 3k2nB1 ILE 41 HB 0.10 -0.12 0.05 -0.04 1.89 1.88 3k2nB1 ILE 41 HG12 0.05 0.05 -0.23 -0.04 1.49 1.31 3k2nB1 ILE 41 HG13 0.05 0.01 -0.21 -0.04 1.21 1.02 3k2nB1 ILE 41 HG23 0.04 0.03 -0.16 -0.04 0.93 0.79 3k2nB1 ILE 41 HD13 -0.00 -0.01 -0.16 -0.04 0.88 0.67 3k2nB1 THR 42 H 0.05 0.63 0.37 -0.55 8.28 8.77 3k2nB1 THR 42 HA -0.08 0.21 1.17 -0.75 4.39 4.93 3k2nB1 THR 42 HB -0.02 0.08 -0.03 -0.04 4.32 4.31 3k2nB1 THR 42 HG23 -0.13 0.00 -0.05 -0.04 1.22 1.00 3k2nB1 ILE 43 H -0.08 0.92 0.46 -0.55 8.25 9.01 3k2nB1 ILE 43 HA -0.01 0.17 0.87 -0.75 4.18 4.46 3k2nB1 ILE 43 HB -0.09 0.03 -0.23 -0.04 1.89 1.55 3k2nB1 ILE 43 HG12 0.07 0.01 -0.17 -0.04 1.49 1.36 3k2nB1 ILE 43 HG13 0.01 -0.01 -0.09 -0.04 1.21 1.09 3k2nB1 ILE 43 HG23 -0.06 -0.02 -0.20 -0.04 0.93 0.61 3k2nB1 ILE 43 HD13 0.10 0.00 -0.26 -0.04 0.88 0.68 3k2nB1 ASP 44 H -0.01 0.58 0.14 -0.55 8.40 8.56 3k2nB1 ASP 44 HA -0.02 0.15 0.70 -0.75 4.63 4.70 3k2nB1 ASP 44 HB2 -0.01 0.12 -0.10 -0.04 2.71 2.68 3k2nB1 ASP 44 HB3 -0.01 -0.09 0.13 -0.04 2.70 2.69 3k2nB1 ARG 45 H -0.03 0.27 0.04 -0.55 8.46 8.19 3k2nB1 ARG 45 HA -0.02 0.07 0.24 -0.75 4.34 3.88 3k2nB1 ARG 45 HB2 -0.03 0.10 0.10 -0.04 1.90 2.02 3k2nB1 ARG 45 HB3 -0.03 -0.01 0.11 -0.04 1.80 1.83 3k2nB1 ARG 45 HG2 -0.02 -0.00 -0.12 -0.04 1.67 1.49 3k2nB1 ARG 45 HG3 -0.02 -0.01 0.07 -0.04 1.67 1.67 3k2nB1 ARG 45 HD2 -0.03 0.07 0.03 -0.04 3.22 3.25 3k2nB1 ARG 45 HD3 -0.02 0.00 -0.00 -0.04 3.22 3.16 3k2nB1 GLU 46 H -0.02 0.05 -0.13 -0.55 8.60 7.96 3k2nB1 GLU 46 HA -0.01 0.14 0.48 -0.75 4.29 4.14 3k2nB1 GLU 46 HB2 -0.01 -0.07 0.11 -0.04 2.09 2.08 3k2nB1 GLU 46 HB3 -0.01 0.06 -0.02 -0.04 1.99 1.98 3k2nB1 GLU 46 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.27 3k2nB1 GLU 46 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 3k2nB1 ARG 47 H -0.01 0.04 -0.09 -0.55 8.46 7.84 3k2nB1 ARG 47 HA -0.01 0.10 0.43 -0.75 4.34 4.11 3k2nB1 ARG 47 HB2 -0.01 -0.03 0.03 -0.04 1.90 1.85 3k2nB1 ARG 47 HB3 -0.01 0.01 -0.01 -0.04 1.80 1.75 3k2nB1 ARG 47 HG2 -0.01 0.03 0.00 -0.04 1.67 1.65 3k2nB1 ARG 47 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.60 3k2nB1 ARG 47 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 3k2nB1 ARG 47 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.13 3k2nB1 ARG 48 H -0.01 0.18 -0.71 -0.55 8.46 7.36 3k2nB1 ARG 48 HA -0.01 0.06 0.24 -0.75 4.34 3.87 3k2nB1 ARG 48 HB2 -0.01 0.09 0.20 -0.04 1.90 2.14 3k2nB1 ARG 48 HB3 -0.01 -0.17 0.15 -0.04 1.80 1.72 3k2nB1 ARG 48 HG2 -0.01 0.15 0.02 -0.04 1.67 1.79 3k2nB1 ARG 48 HG3 -0.01 0.18 -0.36 -0.04 1.67 1.44 3k2nB1 ARG 48 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 3k2nB1 ARG 48 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 3k2nB1 GLU 49 H -0.01 0.35 0.04 -0.55 8.60 8.44 3k2nB1 GLU 49 HA -0.01 0.15 0.94 -0.75 4.29 4.62 3k2nB1 GLU 49 HB2 -0.00 -0.07 -0.14 -0.04 2.09 1.84 3k2nB1 GLU 49 HB3 0.00 0.04 -0.08 -0.04 1.99 1.91 3k2nB1 GLU 49 HG2 -0.00 -0.04 -0.31 -0.04 2.34 1.94 3k2nB1 GLU 49 HG3 -0.01 0.19 -0.65 -0.04 2.34 1.83 3k2nB1 ALA 50 H 0.01 0.65 0.32 -0.55 8.40 8.83 3k2nB1 ALA 50 HA 0.01 0.29 0.76 -0.75 4.34 4.65 3k2nB1 ALA 50 HB3 0.00 -0.01 -0.07 -0.04 1.41 1.29 3k2nB1 SER 51 H 0.03 0.60 0.35 -0.55 8.46 8.89 3k2nB1 SER 51 HA 0.04 0.42 1.19 -0.75 4.49 5.39 3k2nB1 SER 51 HB2 0.06 -0.07 0.02 -0.04 3.95 3.91 3k2nB1 SER 51 HB3 0.05 0.09 0.01 -0.04 3.93 4.04 3k2nB1 VAL 52 H 0.05 0.64 0.34 -0.55 8.24 8.72 3k2nB1 VAL 52 HA 0.07 0.05 0.81 -0.75 4.13 4.30 3k2nB1 VAL 52 HB 0.02 -0.02 0.14 -0.04 2.12 2.22 3k2nB1 VAL 52 HG13 0.00 -0.01 -0.23 -0.04 0.97 0.69 3k2nB1 VAL 52 HG23 0.04 0.04 -0.01 -0.04 0.95 0.98 3k2nB1 PHE 53 H 0.17 0.72 0.48 -0.55 8.34 9.15 3k2nB1 PHE 53 HA -0.01 0.13 0.79 -0.75 4.62 4.77 3k2nB1 PHE 53 HB2 -0.05 -0.06 -0.05 -0.04 3.15 2.95 3k2nB1 PHE 53 HB3 -0.08 0.02 0.05 -0.04 3.06 3.01 3k2nB1 PHE 53 HD2 -0.20 -0.01 -0.13 -0.04 7.28 6.90 3k2nB1 PHE 53 HE2 -0.60 -0.01 -0.07 -0.04 7.38 6.67 3k2nB1 PHE 53 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 3k2nB1 PHE 54 H 0.26 0.32 0.39 -0.55 8.34 8.75 3k2nB1 PHE 54 HA -0.07 0.22 0.86 -0.75 4.62 4.87 3k2nB1 PHE 54 HB2 -0.06 0.03 -0.06 -0.04 3.15 3.01 3k2nB1 PHE 54 HB3 0.02 -0.08 0.07 -0.04 3.06 3.03 3k2nB1 PHE 54 HD2 0.06 -0.02 -0.07 -0.04 7.28 7.21 3k2nB1 PHE 54 HE2 0.13 0.00 -0.04 -0.04 7.38 7.44 3k2nB1 PHE 54 HZ 0.12 -0.03 -0.08 -0.04 7.32 7.29 3k2nB1 GLU 55 H -0.94 0.26 0.09 -0.55 8.60 7.46 3k2nB1 GLU 55 HA -0.17 0.27 0.84 -0.75 4.29 4.47 3k2nB1 GLU 55 HB2 -0.15 0.10 0.06 -0.04 2.09 2.06 3k2nB1 GLU 55 HB3 -0.13 -0.02 -0.14 -0.04 1.99 1.66 3k2nB1 GLU 55 HG2 -0.28 -0.08 0.00 -0.04 2.34 1.94 3k2nB1 GLU 55 HG3 -0.26 0.08 -0.10 -0.04 2.34 2.02 3k2nB1 LEU 57 HA -0.31 -0.15 0.30 -0.75 4.35 3.44 3k2nB1 LEU 57 HB2 -0.39 0.11 0.03 -0.04 1.64 1.35 3k2nB1 LEU 57 HB3 -1.16 -0.06 0.07 -0.04 1.64 0.45 3k2nB1 LEU 57 HG -0.18 -0.07 0.03 -0.04 1.64 1.38 3k2nB1 LEU 57 HD13 -0.07 0.01 -0.05 -0.04 0.93 0.78 3k2nB1 LEU 57 HD23 -0.10 -0.01 -0.00 -0.04 0.89 0.74 3k2nB1 ARG 58 H -0.51 0.07 0.02 -0.55 8.46 7.49 3k2nB1 ARG 58 HA -0.10 0.22 0.85 -0.75 4.34 4.56 3k2nB1 ARG 58 HB2 0.00 -0.04 0.05 -0.04 1.90 1.87 3k2nB1 ARG 58 HB3 0.02 -0.04 0.22 -0.04 1.80 1.97 3k2nB1 ARG 58 HG2 -0.02 -0.03 0.09 -0.04 1.67 1.66 3k2nB1 ARG 58 HG3 -0.04 0.05 -0.11 -0.04 1.67 1.53 3k2nB1 ARG 58 HD2 0.00 0.09 0.12 -0.04 3.22 3.38 3k2nB1 ARG 58 HD3 -0.00 -0.09 0.08 -0.04 3.22 3.16 3k2nB1 PHE 59 H -0.55 0.28 -0.14 -0.55 8.34 7.37 3k2nB1 PHE 59 HA 0.00 0.10 0.58 -0.75 4.62 4.54 3k2nB1 PHE 59 HB2 0.00 0.08 0.05 -0.04 3.15 3.24 3k2nB1 PHE 59 HB3 0.00 0.11 -0.10 -0.04 3.06 3.04 3k2nB1 PHE 59 HD2 0.02 0.08 -0.48 -0.04 7.28 6.85 3k2nB1 PHE 59 HE2 0.04 -0.01 -0.16 -0.04 7.38 7.21 3k2nB1 PHE 59 HZ 0.05 -0.01 -0.13 -0.04 7.32 7.19 3k2nB1 GLU 60 H 0.18 0.13 0.10 -0.55 8.60 8.47 3k2nB1 GLU 60 HA 0.09 0.17 0.80 -0.75 4.29 4.60 3k2nB1 GLU 60 HB2 0.05 -0.01 0.01 -0.04 2.09 2.11 3k2nB1 GLU 60 HB3 0.07 -0.03 -0.02 -0.04 1.99 1.97 3k2nB1 GLU 60 HG2 0.05 0.24 -0.06 -0.04 2.34 2.53 3k2nB1 GLU 60 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 3k2nB1 LEU 61 H 0.09 0.16 0.07 -0.55 8.37 8.15 3k2nB1 LEU 61 HA 0.09 0.22 0.85 -0.75 4.35 4.76 3k2nB1 LEU 61 HB2 0.08 -0.00 -0.03 -0.04 1.64 1.64 3k2nB1 LEU 61 HB3 0.06 0.04 -0.13 -0.04 1.64 1.56 3k2nB1 LEU 61 HG 0.33 -0.02 -0.29 -0.04 1.64 1.62 3k2nB1 LEU 61 HD13 0.15 0.03 -0.08 -0.04 0.93 0.99 3k2nB1 LEU 61 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.88 3k2nB1 PRO 62 HA 0.02 0.06 0.43 -0.51 4.44 4.43 3k2nB1 PRO 62 HB2 0.03 -0.11 -0.03 -0.04 2.28 2.12 3k2nB1 PRO 62 HB3 0.03 0.04 0.06 -0.04 2.02 2.11 3k2nB1 PRO 62 HG2 0.04 0.05 0.04 -0.04 2.03 2.12 3k2nB1 PRO 62 HG3 0.03 0.09 0.05 -0.04 2.03 2.16 3k2nB1 PRO 62 HD2 0.04 0.11 0.15 -0.04 3.68 3.94 3k2nB1 PRO 62 HD3 0.03 0.27 0.12 -0.04 3.65 4.02 3k2nB1 GLU 63 H 0.00 0.16 0.14 -0.55 8.60 8.36 3k2nB1 GLU 63 HA -0.04 0.13 0.33 -0.75 4.29 3.96 3k2nB1 GLU 63 HB2 -0.00 0.04 0.14 -0.04 2.09 2.23 3k2nB1 GLU 63 HB3 0.00 -0.04 0.11 -0.04 1.99 2.02 3k2nB1 GLU 63 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 3k2nB1 GLU 63 HG3 0.01 0.02 0.01 -0.04 2.34 2.33 3k2nB1 GLN 64 H -0.01 0.05 -0.40 -0.55 8.47 7.56 3k2nB1 GLN 64 HA -0.03 0.13 0.40 -0.75 4.36 4.11 3k2nB1 GLN 64 HB2 0.10 0.04 0.10 -0.04 2.15 2.35 3k2nB1 GLN 64 HB3 0.05 -0.02 0.03 -0.04 2.02 2.03 3k2nB1 GLN 64 HG2 0.05 0.06 -0.33 -0.04 2.40 2.14 3k2nB1 GLN 64 HG3 0.05 0.03 -0.06 -0.04 2.39 2.37 3k2nB1 GLN 64 HE21 0.04 0.00 -0.03 -0.04 6.97 6.95 3k2nB1 GLN 64 HE22 0.05 0.05 -0.08 -0.04 7.69 7.67 3k2nB1 LEU 65 H -0.05 0.59 -0.41 -0.55 8.37 7.95 3k2nB1 LEU 65 HA 0.03 0.16 0.78 -0.75 4.35 4.57 3k2nB1 LEU 65 HB2 0.03 0.03 -0.00 -0.04 1.64 1.66 3k2nB1 LEU 65 HB3 0.05 0.02 0.11 -0.04 1.64 1.78 3k2nB1 LEU 65 HG 0.09 -0.04 -0.08 -0.04 1.64 1.56 3k2nB1 LEU 65 HD13 0.07 0.03 -0.31 -0.04 0.93 0.68 3k2nB1 LEU 65 HD23 0.08 0.02 -0.08 -0.04 0.89 0.86 3k2nB1 ARG 66 H -0.38 0.22 -0.30 -0.55 8.46 7.45 3k2nB1 ARG 66 HA -0.05 0.15 0.41 -0.75 4.34 4.09 3k2nB1 ARG 66 HB2 -0.21 0.24 0.09 -0.04 1.90 1.98 3k2nB1 ARG 66 HB3 -0.09 -0.06 -0.02 -0.04 1.80 1.59 3k2nB1 ARG 66 HG2 -0.02 -0.04 -0.12 -0.04 1.67 1.45 3k2nB1 ARG 66 HG3 -0.05 0.17 -0.39 -0.04 1.67 1.36 3k2nB1 ARG 66 HD2 -0.04 -0.10 -0.02 -0.04 3.22 3.02 3k2nB1 ARG 66 HD3 -0.04 -0.03 -0.02 -0.04 3.22 3.09 3k2nB1 HIS 67 H -0.37 0.03 -0.29 -0.55 8.41 7.24 3k2nB1 HIS 67 HA 0.02 -0.05 0.13 -0.75 4.63 3.98 3k2nB1 HIS 67 HB2 0.02 0.04 -0.10 -0.04 3.26 3.18 3k2nB1 HIS 67 HB3 0.02 0.02 0.01 -0.04 3.20 3.20 3k2nB1 HIS 67 HD2 0.03 0.06 -0.00 -0.04 6.97 7.01 3k2nB1 HIS 67 HE1 0.02 -0.02 0.01 -0.04 7.75 7.71 3k2nB1 GLN 68 H 0.10 0.07 0.15 -0.55 8.47 8.24 3k2nB1 GLN 68 HA 0.04 0.10 0.53 -0.75 4.36 4.28 3k2nB1 GLN 68 HB2 0.03 0.04 0.16 -0.04 2.15 2.34 3k2nB1 GLN 68 HB3 0.05 -0.08 0.20 -0.04 2.02 2.15 3k2nB1 GLN 68 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.35 3k2nB1 GLN 68 HG3 0.03 0.00 -0.36 -0.04 2.39 2.03 3k2nB1 GLN 68 HE21 -0.00 0.09 0.05 -0.04 6.97 7.06 3k2nB1 GLN 68 HE22 0.02 -0.06 -0.02 -0.04 7.69 7.58 3k2nB1 THR 69 H 0.06 0.08 -0.04 -0.55 8.28 7.83 3k2nB1 THR 69 HA 0.04 0.36 1.07 -0.75 4.39 5.11 3k2nB1 THR 69 HB 0.02 -0.06 0.06 -0.04 4.32 4.29 3k2nB1 THR 69 HG23 0.01 -0.01 -0.21 -0.04 1.22 0.97 3k2nB1 ARG 70 H 0.03 0.59 0.30 -0.55 8.46 8.83 3k2nB1 ARG 70 HA 0.00 0.07 0.62 -0.75 4.34 4.28 3k2nB1 ARG 70 HB2 0.05 -0.04 0.12 -0.04 1.90 1.98 3k2nB1 ARG 70 HB3 0.09 0.05 -0.37 -0.04 1.80 1.52 3k2nB1 ARG 70 HG2 0.05 -0.01 -0.11 -0.04 1.67 1.55 3k2nB1 ARG 70 HG3 0.04 0.17 -0.30 -0.04 1.67 1.54 3k2nB1 ARG 70 HD2 0.08 -0.06 -0.10 -0.04 3.22 3.10 3k2nB1 ARG 70 HD3 0.11 -0.02 -0.08 -0.04 3.22 3.19 3k2nB1 SER 71 H 0.00 0.12 0.18 -0.55 8.46 8.21 3k2nB1 SER 71 HA -0.00 0.17 0.62 -0.75 4.49 4.53 3k2nB1 SER 71 HB2 -0.01 -0.00 0.17 -0.04 3.95 4.07 3k2nB1 SER 71 HB3 0.00 0.01 0.15 -0.04 3.93 4.05 3k2nB1 ILE 72 H -0.02 0.76 0.37 -0.55 8.25 8.82 3k2nB1 ILE 72 HA -0.03 0.20 0.82 -0.75 4.18 4.42 3k2nB1 ILE 72 HB -0.12 -0.17 0.02 -0.04 1.89 1.58 3k2nB1 ILE 72 HG12 -0.03 0.04 -0.57 -0.04 1.49 0.88 3k2nB1 ILE 72 HG13 -0.04 0.01 -0.54 -0.04 1.21 0.60 3k2nB1 ILE 72 HG23 -0.04 0.03 -0.28 -0.04 0.93 0.59 3k2nB1 ILE 72 HD13 -0.05 -0.02 -0.24 -0.04 0.88 0.52 3k2nB1 ALA 73 H -0.01 0.14 0.14 -0.55 8.40 8.13 3k2nB1 ALA 73 HA -0.01 0.01 0.55 -0.75 4.34 4.13 3k2nB1 ALA 73 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 3k2nB1 GLY 74 H -0.01 0.13 0.23 -0.55 8.43 8.23 3k2nB1 GLY 74 HA2 0.01 0.00 0.32 -0.51 4.01 3.83 3k2nB1 GLY 74 HA3 0.01 0.07 0.39 -0.51 4.01 3.97 3k2nB1 THR 75 H -0.02 0.45 -0.27 -0.55 8.28 7.89 3k2nB1 THR 75 HA 0.12 0.25 0.83 -0.75 4.39 4.84 3k2nB1 THR 75 HB 0.01 -0.11 0.14 -0.04 4.32 4.31 3k2nB1 THR 75 HG23 0.03 0.09 -0.19 -0.04 1.22 1.11 3k2nB1 TRP 76 H 0.48 0.20 0.10 -0.55 7.97 8.21 3k2nB1 TRP 76 HA 0.01 0.12 0.44 -0.75 4.62 4.45 3k2nB1 TRP 76 HB2 0.07 0.07 0.03 -0.04 3.23 3.35 3k2nB1 TRP 76 HB3 0.05 -0.03 0.08 -0.04 3.23 3.28 3k2nB1 TRP 76 HD1 0.04 0.06 0.06 -0.04 7.22 7.34 3k2nB1 TRP 76 HE1 0.04 -0.01 -0.03 -0.04 10.20 10.15 3k2nB1 TRP 76 HE3 0.08 0.02 -0.23 -0.04 7.59 7.42 3k2nB1 TRP 76 HZ2 -0.03 0.01 -0.13 -0.04 7.44 7.26 3k2nB1 TRP 76 HZ3 -0.25 0.04 -0.17 -0.04 7.13 6.70 3k2nB1 TRP 76 HH2 -0.15 0.05 -0.16 -0.04 7.19 6.89 3k2nB1 LEU 77 H -1.14 0.07 -0.26 -0.55 8.37 6.49 3k2nB1 LEU 77 HA -0.78 0.13 0.44 -0.75 4.35 3.38 3k2nB1 LEU 77 HB2 -1.32 0.00 -0.03 -0.04 1.64 0.26 3k2nB1 LEU 77 HB3 -0.55 0.02 -0.05 -0.04 1.64 1.02 3k2nB1 LEU 77 HG -0.28 0.00 -0.30 -0.04 1.64 1.02 3k2nB1 LEU 77 HD13 -1.03 0.01 -0.09 -0.04 0.93 -0.22 3k2nB1 LEU 77 HD23 -0.19 0.01 -0.18 -0.04 0.89 0.49 3k2nB1 GLU 78 H -0.20 0.20 -0.30 -0.55 8.60 7.75 3k2nB1 GLU 78 HA -0.05 0.05 0.29 -0.75 4.29 3.82 3k2nB1 GLU 78 HB2 -0.07 0.18 0.16 -0.04 2.09 2.31 3k2nB1 GLU 78 HB3 -0.04 0.06 0.03 -0.04 1.99 1.99 3k2nB1 GLU 78 HG2 -0.03 0.00 0.06 -0.04 2.34 2.33 3k2nB1 GLU 78 HG3 -0.03 -0.01 0.00 -0.04 2.34 2.26 3k2nB1 GLY 79 H -0.08 0.24 -0.56 -0.55 8.43 7.48 3k2nB1 GLY 79 HA2 -0.07 0.07 0.50 -0.51 4.01 4.00 3k2nB1 GLY 79 HA3 -0.14 0.04 0.26 -0.51 4.01 3.67 3k2nB1 HIS 80 H -0.00 0.58 -0.40 -0.55 8.41 8.04 3k2nB1 HIS 80 HA 0.04 0.15 0.84 -0.75 4.63 4.91 3k2nB1 HIS 80 HB2 -0.24 0.12 0.05 -0.04 3.26 3.15 3k2nB1 HIS 80 HB3 0.03 -0.04 0.13 -0.04 3.20 3.29 3k2nB1 HIS 80 HD2 -0.15 0.16 0.01 -0.04 6.97 6.94 3k2nB1 HIS 80 HE1 0.05 -0.01 -0.04 -0.04 7.75 7.70 3k2nB1 LEU 81 H 0.06 0.30 -0.30 -0.55 8.37 7.89 3k2nB1 LEU 81 HA 0.13 0.10 0.31 -0.75 4.35 4.14 3k2nB1 LEU 81 HB2 0.02 0.16 0.11 -0.04 1.64 1.89 3k2nB1 LEU 81 HB3 0.00 -0.02 0.06 -0.04 1.64 1.64 3k2nB1 LEU 81 HG 0.02 -0.02 -0.00 -0.04 1.64 1.59 3k2nB1 LEU 81 HD13 0.19 0.03 -0.16 -0.04 0.93 0.95 3k2nB1 LEU 81 HD23 -0.00 0.02 0.03 -0.04 0.89 0.90 3k2nB1 ASP 82 H 0.04 0.08 -0.42 -0.55 8.40 7.55 3k2nB1 ASP 82 HA -0.01 0.23 0.87 -0.75 4.63 4.96 3k2nB1 ASP 82 HB2 0.00 0.00 -0.00 -0.04 2.71 2.67 3k2nB1 ASP 82 HB3 -0.00 -0.01 0.11 -0.04 2.70 2.75 3k2nB1 ASP 83 H 0.10 0.43 -0.25 -0.55 8.40 8.13 3k2nB1 ASP 83 HA 0.05 -0.08 0.33 -0.75 4.63 4.18 3k2nB1 ASP 83 HB2 0.21 0.11 0.12 -0.04 2.71 3.11 3k2nB1 ASP 83 HB3 0.11 0.11 -0.02 -0.04 2.70 2.86 3k2nB1 ARG 84 H 0.02 0.02 0.22 -0.55 8.46 8.17 3k2nB1 ARG 84 HA -0.02 0.21 0.84 -0.75 4.34 4.62 3k2nB1 ARG 84 HB2 0.00 -0.00 0.15 -0.04 1.90 2.01 3k2nB1 ARG 84 HB3 0.00 -0.04 -0.01 -0.04 1.80 1.72 3k2nB1 ARG 84 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.66 3k2nB1 ARG 84 HG3 -0.01 0.07 -0.00 -0.04 1.67 1.68 3k2nB1 ARG 84 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.13 3k2nB1 ARG 84 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.15 3k2nB1 THR 85 H 0.02 -0.03 0.11 -0.55 8.28 7.83 3k2nB1 THR 85 HA 0.00 0.19 0.66 -0.75 4.39 4.48 3k2nB1 THR 85 HB 0.01 0.01 0.09 -0.04 4.32 4.39 3k2nB1 THR 85 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.14 3k2nB1 VAL 86 H -0.02 0.06 0.15 -0.55 8.24 7.89 3k2nB1 VAL 86 HA -0.09 0.27 0.71 -0.75 4.13 4.27 3k2nB1 VAL 86 HB -0.07 -0.12 0.13 -0.04 2.12 2.02 3k2nB1 VAL 86 HG13 -0.33 0.01 -0.29 -0.04 0.97 0.32 3k2nB1 VAL 86 HG23 -0.08 0.00 0.08 -0.04 0.95 0.90 3k2nB1 THR 87 H -0.14 0.61 0.40 -0.55 8.28 8.60 3k2nB1 THR 87 HA -0.07 0.14 0.97 -0.75 4.39 4.68 3k2nB1 THR 87 HB -0.20 -0.08 0.20 -0.04 4.32 4.20 3k2nB1 THR 87 HG23 -0.05 -0.00 -0.16 -0.04 1.22 0.97 3k2nB1 VAL 88 H -0.10 0.23 0.19 -0.55 8.24 8.01 3k2nB1 VAL 88 HA -0.27 0.24 1.02 -0.75 4.13 4.37 3k2nB1 VAL 88 HB -0.09 -0.02 0.13 -0.04 2.12 2.10 3k2nB1 VAL 88 HG13 -0.06 -0.01 -0.16 -0.04 0.97 0.70 3k2nB1 VAL 88 HG23 -0.65 -0.00 -0.14 -0.04 0.95 0.12 3k2nB1 ALA 89 H -0.11 0.54 0.27 -0.55 8.40 8.56 3k2nB1 ALA 89 HA -0.04 0.10 1.00 -0.75 4.34 4.64 3k2nB1 ALA 89 HB3 -0.07 0.03 -0.17 -0.04 1.41 1.15 3k2nB1 SER 90 H -0.05 0.13 0.19 -0.55 8.46 8.19 3k2nB1 SER 90 HA -0.07 0.41 0.92 -0.75 4.49 4.99 3k2nB1 SER 90 HB2 -0.03 0.11 0.16 -0.04 3.95 4.14 3k2nB1 SER 90 HB3 -0.05 -0.03 0.21 -0.04 3.93 4.01 3k2nB1 ILE 91 H -0.15 0.74 0.22 -0.55 8.25 8.51 3k2nB1 ILE 91 HA -0.34 0.05 0.42 -0.75 4.18 3.55 3k2nB1 ILE 91 HB -0.18 0.10 0.09 -0.04 1.89 1.86 3k2nB1 ILE 91 HG12 -0.21 -0.05 -0.07 -0.04 1.49 1.12 3k2nB1 ILE 91 HG13 -0.22 -0.04 -0.14 -0.04 1.21 0.77 3k2nB1 ILE 91 HG23 -0.50 -0.01 -0.19 -0.04 0.93 0.19 3k2nB1 ILE 91 HD13 -0.10 0.02 -0.29 -0.04 0.88 0.47 3k2nB1 ALA 92 H -0.25 0.16 -0.01 -0.55 8.40 7.75 3k2nB1 ALA 92 HA -1.07 0.17 0.50 -0.75 4.34 3.19 3k2nB1 ALA 92 HB3 -0.20 0.02 0.05 -0.04 1.41 1.24 3k2nB1 ARG 93 H -0.15 -0.02 -0.41 -0.55 8.46 7.32 3k2nB1 ARG 93 HA -0.02 0.30 1.01 -0.75 4.34 4.87 3k2nB1 ARG 93 HB2 -0.04 -0.04 0.02 -0.04 1.90 1.81 3k2nB1 ARG 93 HB3 -0.02 0.03 0.04 -0.04 1.80 1.81 3k2nB1 ARG 93 HG2 -0.01 0.09 -0.20 -0.04 1.67 1.51 3k2nB1 ARG 93 HG3 -0.04 -0.12 -0.16 -0.04 1.67 1.31 3k2nB1 ARG 93 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.17 3k2nB1 ARG 93 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 3k2nB1 ASP 94 H -0.11 0.40 0.02 -0.55 8.40 8.17 3k2nB1 ASP 94 HA -0.02 0.22 0.71 -0.75 4.63 4.79 3k2nB1 ASP 94 HB2 -0.07 0.12 0.13 -0.04 2.71 2.85 3k2nB1 ASP 94 HB3 -0.01 0.01 0.18 -0.04 2.70 2.84 3k2nB1 ILE 95 H -0.09 0.20 -0.29 -0.55 8.25 7.52 3k2nB1 ILE 95 HA -0.01 0.29 1.08 -0.75 4.18 4.79 3k2nB1 ILE 95 HB -0.26 0.06 0.13 -0.04 1.89 1.78 3k2nB1 ILE 95 HG12 -0.14 0.10 -0.38 -0.04 1.49 1.03 3k2nB1 ILE 95 HG13 -0.22 0.04 -0.18 -0.04 1.21 0.81 3k2nB1 ILE 95 HG23 -0.38 -0.06 -0.07 -0.04 0.93 0.38 3k2nB1 ILE 95 HD13 -0.65 -0.01 -0.13 -0.04 0.88 0.04 3k2nB1 PRO 96 HA 0.05 0.14 0.23 -0.51 4.44 4.35 3k2nB1 PRO 96 HB2 0.05 0.00 -0.04 -0.04 2.28 2.26 3k2nB1 PRO 96 HB3 0.03 0.04 0.07 -0.04 2.02 2.13 3k2nB1 PRO 96 HG2 0.05 0.03 0.06 -0.04 2.03 2.13 3k2nB1 PRO 96 HG3 0.03 0.08 0.03 -0.04 2.03 2.13 3k2nB1 PRO 96 HD2 0.09 0.03 0.19 -0.04 3.68 3.94 3k2nB1 PRO 96 HD3 0.04 0.41 0.27 -0.04 3.65 4.33 3k2nB1 SER 97 H 0.06 0.05 -0.36 -0.55 8.46 7.66 3k2nB1 SER 97 HA 0.06 0.11 0.45 -0.75 4.49 4.36 3k2nB1 SER 97 HB2 0.13 -0.05 -0.00 -0.04 3.95 3.99 3k2nB1 SER 97 HB3 0.15 -0.03 -0.08 -0.04 3.93 3.93 3k2nB1 PHE 98 H 0.12 0.50 -0.30 -0.55 8.34 8.10 3k2nB1 PHE 98 HA -0.04 -0.08 0.27 -0.75 4.62 4.02 3k2nB1 PHE 98 HB2 -0.14 -0.01 0.13 -0.04 3.15 3.10 3k2nB1 PHE 98 HB3 -0.05 0.12 0.11 -0.04 3.06 3.20 3k2nB1 PHE 98 HD2 0.00 -0.02 -0.08 -0.04 7.28 7.14 3k2nB1 PHE 98 HE2 -0.05 0.00 -0.14 -0.04 7.38 7.15 3k2nB1 PHE 98 HZ -0.70 0.00 -0.06 -0.04 7.32 6.52 3k2nB1 GLY 99 H -0.45 0.13 0.12 -0.55 8.43 7.68 3k2nB1 GLY 99 HA2 -0.85 -0.03 0.37 -0.51 4.01 2.99 3k2nB1 GLY 99 HA3 -0.48 0.15 0.57 -0.51 4.01 3.74 3k2nB1 ALA 100 H -0.18 0.40 -0.47 -0.55 8.40 7.60 3k2nB1 ALA 100 HA -0.19 0.04 0.47 -0.75 4.34 3.91 3k2nB1 ALA 100 HB3 -0.07 0.05 0.08 -0.04 1.41 1.44 3k2nB1 ASP 101 H -0.13 0.16 0.15 -0.55 8.40 8.02 3k2nB1 ASP 101 HA -0.15 0.12 0.31 -0.75 4.63 4.15 3k2nB1 ASP 101 HB2 -0.06 0.03 0.08 -0.04 2.71 2.71 3k2nB1 ASP 101 HB3 -0.12 0.03 0.12 -0.04 2.70 2.69 3k2nB1 GLY 102 H -0.04 0.02 -0.88 -0.55 8.43 6.98 3k2nB1 GLY 102 HA2 0.02 0.14 0.54 -0.51 4.01 4.20 3k2nB1 GLY 102 HA3 0.03 0.03 0.21 -0.51 4.01 3.78 3k2nB1 ALA 103 H 0.01 0.55 -0.26 -0.55 8.40 8.15 3k2nB1 ALA 103 HA 0.19 0.14 0.73 -0.75 4.34 4.64 3k2nB1 ALA 103 HB3 0.12 -0.01 -0.05 -0.04 1.41 1.44 3k2nB1 PRO 104 HA 0.12 0.12 0.50 -0.51 4.44 4.67 3k2nB1 PRO 104 HB2 0.09 0.04 -0.12 -0.04 2.28 2.25 3k2nB1 PRO 104 HB3 0.05 0.05 0.03 -0.04 2.02 2.12 3k2nB1 PRO 104 HG2 0.07 0.08 -0.01 -0.04 2.03 2.12 3k2nB1 PRO 104 HG3 0.03 0.22 -0.05 -0.04 2.03 2.19 3k2nB1 PRO 104 HD2 0.13 0.01 0.06 -0.04 3.68 3.84 3k2nB1 PRO 104 HD3 0.08 0.26 -0.65 -0.04 3.65 3.29 3k2nB1 LEU 105 H 0.17 0.19 -0.08 -0.55 8.37 8.09 3k2nB1 LEU 105 HA 0.13 0.14 0.51 -0.75 4.35 4.38 3k2nB1 LEU 105 HB2 0.14 0.09 0.04 -0.04 1.64 1.87 3k2nB1 LEU 105 HB3 0.22 -0.06 0.04 -0.04 1.64 1.81 3k2nB1 LEU 105 HG 0.20 -0.02 -0.31 -0.04 1.64 1.47 3k2nB1 LEU 105 HD13 0.11 -0.00 -0.04 -0.04 0.93 0.96 3k2nB1 LEU 105 HD23 0.15 0.03 -0.10 -0.04 0.89 0.93 3k2nB1 LEU 106 H 0.20 0.06 -0.25 -0.55 8.37 7.83 3k2nB1 LEU 106 HA 0.06 0.09 0.37 -0.75 4.35 4.11 3k2nB1 LEU 106 HB2 0.12 0.00 0.01 -0.04 1.64 1.73 3k2nB1 LEU 106 HB3 0.33 0.05 -0.11 -0.04 1.64 1.87 3k2nB1 LEU 106 HG -0.34 -0.04 -0.05 -0.04 1.64 1.18 3k2nB1 LEU 106 HD13 -0.76 0.01 -0.08 -0.04 0.93 0.05 3k2nB1 LEU 106 HD23 -0.38 0.03 -0.04 -0.04 0.89 0.46 3k2nB1 TRP 107 H 0.35 0.25 -0.42 -0.55 7.97 7.61 3k2nB1 TRP 107 HA 0.23 0.02 0.29 -0.75 4.62 4.41 3k2nB1 TRP 107 HB2 -0.09 0.10 0.14 -0.04 3.23 3.35 3k2nB1 TRP 107 HB3 -0.00 0.07 0.14 -0.04 3.23 3.40 3k2nB1 TRP 107 HD1 -0.02 0.00 -0.10 -0.04 7.22 7.06 3k2nB1 TRP 107 HE1 -0.03 -0.00 -0.03 -0.04 10.20 10.09 3k2nB1 TRP 107 HE3 -0.87 -0.09 0.03 -0.04 7.59 6.62 3k2nB1 TRP 107 HZ2 -0.07 -0.00 -0.01 -0.04 7.44 7.32 3k2nB1 TRP 107 HZ3 -0.70 0.01 -0.02 -0.04 7.13 6.39 3k2nB1 TRP 107 HH2 -0.15 0.00 -0.01 -0.04 7.19 7.00 3k2nB1 THR 108 H 0.23 0.53 -0.08 -0.55 8.28 8.41 3k2nB1 THR 108 HA -0.01 0.01 0.46 -0.75 4.39 4.09 3k2nB1 THR 108 HB 0.06 0.09 0.16 -0.04 4.32 4.59 3k2nB1 THR 108 HG23 -0.04 -0.01 -0.12 -0.04 1.22 1.02 3k2nB1 LEU 109 H 0.01 0.54 -0.23 -0.55 8.37 8.14 3k2nB1 LEU 109 HA -0.23 0.02 0.30 -0.75 4.35 3.68 3k2nB1 LEU 109 HB2 -0.01 0.16 0.11 -0.04 1.64 1.86 3k2nB1 LEU 109 HB3 -0.07 -0.01 -0.11 -0.04 1.64 1.40 3k2nB1 LEU 109 HG 0.03 0.18 -0.02 -0.04 1.64 1.78 3k2nB1 LEU 109 HD13 0.06 -0.03 -0.14 -0.04 0.93 0.78 3k2nB1 LEU 109 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.65 3k2nB1 HIS 110 H 0.03 0.49 -0.16 -0.55 8.41 8.21 3k2nB1 HIS 110 HA -0.17 0.05 0.53 -0.75 4.63 4.28 3k2nB1 HIS 110 HB2 -0.13 -0.01 0.07 -0.04 3.26 3.15 3k2nB1 HIS 110 HB3 -0.28 0.09 0.12 -0.04 3.20 3.09 3k2nB1 HIS 110 HD2 -0.33 -0.11 -0.00 -0.04 6.97 6.48 3k2nB1 HIS 110 HE1 -0.11 -0.01 -0.03 -0.04 7.75 7.55 3k2nB1 GLU 111 H -0.22 0.69 -0.02 -0.55 8.60 8.50 3k2nB1 GLU 111 HA -0.19 -0.04 0.40 -0.75 4.29 3.70 3k2nB1 GLU 111 HB2 -0.33 0.11 0.18 -0.04 2.09 2.01 3k2nB1 GLU 111 HB3 -0.14 0.09 0.15 -0.04 1.99 2.05 3k2nB1 GLU 111 HG2 -0.06 -0.07 0.00 -0.04 2.34 2.17 3k2nB1 GLU 111 HG3 -0.10 -0.00 0.01 -0.04 2.34 2.21 3k2nB1 LEU 112 H -0.18 0.87 -0.12 -0.55 8.37 8.39 3k2nB1 LEU 112 HA -0.14 -0.04 0.40 -0.75 4.35 3.82 3k2nB1 LEU 112 HB2 -0.30 0.08 0.09 -0.04 1.64 1.47 3k2nB1 LEU 112 HB3 -0.39 -0.04 -0.04 -0.04 1.64 1.12 3k2nB1 LEU 112 HG -0.43 -0.05 -0.00 -0.04 1.64 1.11 3k2nB1 LEU 112 HD13 -0.10 -0.01 -0.01 -0.04 0.93 0.77 3k2nB1 LEU 112 HD23 -0.40 0.01 -0.16 -0.04 0.89 0.30 3k2nB1 GLY 113 H -0.23 0.53 -0.83 -0.55 8.43 7.35 3k2nB1 GLY 113 HA2 -0.24 0.04 0.22 -0.51 4.01 3.52 3k2nB1 GLY 113 HA3 -0.13 0.03 0.44 -0.51 4.01 3.83 3k2nB1 ARG 115 HA -0.14 -0.19 0.28 -0.75 4.34 3.53 3k2nB1 ARG 115 HB2 -0.05 0.23 0.05 -0.04 1.90 2.08 3k2nB1 ARG 115 HB3 -0.07 -0.19 0.02 -0.04 1.80 1.52 3k2nB1 ARG 115 HG2 -0.18 0.11 -0.93 -0.04 1.67 0.62 3k2nB1 ARG 115 HG3 -0.11 0.02 0.02 -0.04 1.67 1.57 3k2nB1 ARG 115 HD2 -0.11 -0.10 0.02 -0.04 3.22 2.98 3k2nB1 ARG 115 HD3 -0.36 -0.09 0.00 -0.04 3.22 2.73 3k2nB1 GLN 116 H -0.01 0.65 0.26 -0.55 8.47 8.83 3k2nB1 GLN 116 HA -0.04 0.20 1.11 -0.75 4.36 4.88 3k2nB1 GLN 116 HB2 0.04 -0.08 -0.12 -0.04 2.15 1.95 3k2nB1 GLN 116 HB3 0.08 0.09 0.02 -0.04 2.02 2.17 3k2nB1 GLN 116 HG2 0.06 -0.00 -0.34 -0.04 2.40 2.07 3k2nB1 GLN 116 HG3 0.02 -0.04 -0.09 -0.04 2.39 2.25 3k2nB1 GLN 116 HE21 0.31 0.55 -0.10 -0.04 6.97 7.68 3k2nB1 GLN 116 HE22 0.13 -0.07 -0.14 -0.04 7.69 7.57 3k2nB1 ILE 117 H -0.06 0.65 0.36 -0.55 8.25 8.65 3k2nB1 ILE 117 HA 0.02 0.40 1.08 -0.75 4.18 4.92 3k2nB1 ILE 117 HB -0.03 0.00 -0.10 -0.04 1.89 1.72 3k2nB1 ILE 117 HG12 -0.02 -0.04 -0.32 -0.04 1.49 1.07 3k2nB1 ILE 117 HG13 0.03 0.18 0.05 -0.04 1.21 1.42 3k2nB1 ILE 117 HG23 -0.14 -0.01 -0.09 -0.04 0.93 0.65 3k2nB1 ILE 117 HD13 0.14 -0.03 -0.15 -0.04 0.88 0.79 3k2nB1 VAL 118 H -0.07 0.42 0.35 -0.55 8.24 8.39 3k2nB1 VAL 118 HA -0.25 0.34 1.33 -0.75 4.13 4.79 3k2nB1 VAL 118 HB -0.64 0.09 0.11 -0.04 2.12 1.63 3k2nB1 VAL 118 HG13 -0.41 -0.01 -0.21 -0.04 0.97 0.30 3k2nB1 VAL 118 HG23 -0.61 -0.03 -0.21 -0.04 0.95 0.06 3k2nB1 LEU 119 H -0.24 0.65 0.36 -0.55 8.37 8.59 3k2nB1 LEU 119 HA -0.22 0.22 1.02 -0.75 4.35 4.61 3k2nB1 LEU 119 HB2 -0.29 -0.06 0.19 -0.04 1.64 1.44 3k2nB1 LEU 119 HB3 -0.27 0.04 -0.04 -0.04 1.64 1.34 3k2nB1 LEU 119 HG -0.21 -0.03 -0.18 -0.04 1.64 1.18 3k2nB1 LEU 119 HD13 -0.94 -0.01 -0.08 -0.04 0.93 -0.14 3k2nB1 LEU 119 HD23 -0.38 0.03 -0.07 -0.04 0.89 0.43 3k2nB1 SER 120 H -0.09 0.73 0.27 -0.55 8.46 8.83 3k2nB1 SER 120 HA -0.09 0.15 0.87 -0.75 4.49 4.67 3k2nB1 SER 120 HB2 -0.29 -0.04 -0.15 -0.04 3.95 3.42 3k2nB1 SER 120 HB3 -0.23 -0.05 0.14 -0.04 3.93 3.75 3k2nB1 PRO 121 HA -0.41 0.08 0.54 -0.51 4.44 4.13 3k2nB1 PRO 121 HB2 -0.13 0.06 -0.14 -0.04 2.28 2.03 3k2nB1 PRO 121 HB3 -0.05 0.03 -0.01 -0.04 2.02 1.95 3k2nB1 PRO 121 HG2 -0.04 0.08 -0.22 -0.04 2.03 1.81 3k2nB1 PRO 121 HG3 0.02 -0.03 -0.65 -0.04 2.03 1.33 3k2nB1 PRO 121 HD2 -0.02 0.00 -0.10 -0.04 3.68 3.52 3k2nB1 PRO 121 HD3 0.08 0.13 -0.15 -0.04 3.65 3.68 3k2nB1 LEU 122 H -0.43 0.72 0.36 -0.55 8.37 8.49 3k2nB1 LEU 122 HA -0.13 0.16 0.76 -0.75 4.35 4.39 3k2nB1 LEU 122 HB2 -0.25 -0.01 -0.25 -0.04 1.64 1.09 3k2nB1 LEU 122 HB3 -0.18 -0.05 -0.05 -0.04 1.64 1.32 3k2nB1 LEU 122 HG -0.12 -0.00 -0.17 -0.04 1.64 1.30 3k2nB1 LEU 122 HD13 -0.09 0.06 -0.14 -0.04 0.93 0.71 3k2nB1 LEU 122 HD23 -0.15 -0.04 -0.33 -0.04 0.89 0.33 3k2nB1 ARG 123 H -0.10 0.27 0.12 -0.55 8.46 8.20 3k2nB1 ARG 123 HA -0.12 0.28 1.02 -0.75 4.34 4.77 3k2nB1 ARG 123 HB2 -0.07 0.01 -0.05 -0.04 1.90 1.75 3k2nB1 ARG 123 HB3 -0.07 -0.10 -0.26 -0.04 1.80 1.34 3k2nB1 ARG 123 HG2 -0.11 0.04 -0.41 -0.04 1.67 1.16 3k2nB1 ARG 123 HG3 -0.14 -0.12 -0.73 -0.04 1.67 0.64 3k2nB1 ARG 123 HD2 -0.06 0.29 -0.03 -0.04 3.22 3.38 3k2nB1 ARG 123 HD3 -0.06 0.06 -0.12 -0.04 3.22 3.06 3k2nB1 SER 124 H -0.08 0.69 0.20 -0.55 8.46 8.72 3k2nB1 SER 124 HA -0.05 0.11 0.82 -0.75 4.49 4.62 3k2nB1 SER 124 HB2 -0.07 0.02 -0.16 -0.04 3.95 3.70 3k2nB1 SER 124 HB3 -0.07 0.03 0.10 -0.04 3.93 3.95 3k2nB1 GLY 125 H -0.04 0.17 0.09 -0.55 8.43 8.11 3k2nB1 GLY 125 HA2 -0.03 0.04 0.33 -0.51 4.01 3.84 3k2nB1 GLY 125 HA3 -0.03 0.07 0.38 -0.51 4.01 3.91 3k2nB1 GLY 126 H -0.04 0.08 -0.25 -0.55 8.43 7.68 3k2nB1 GLY 126 HA2 -0.03 0.00 0.25 -0.51 4.01 3.72 3k2nB1 GLY 126 HA3 -0.03 0.10 0.34 -0.51 4.01 3.91 3k2nB1 ARG 127 H -0.05 0.39 -0.57 -0.55 8.46 7.68 3k2nB1 ARG 127 HA -0.06 0.16 0.82 -0.75 4.34 4.50 3k2nB1 ARG 127 HB2 -0.04 -0.00 0.02 -0.04 1.90 1.83 3k2nB1 ARG 127 HB3 -0.06 0.06 0.07 -0.04 1.80 1.83 3k2nB1 ARG 127 HG2 -0.08 0.14 -0.25 -0.04 1.67 1.44 3k2nB1 ARG 127 HG3 -0.05 -0.03 0.05 -0.04 1.67 1.59 3k2nB1 ARG 127 HD2 -0.05 -0.06 -0.02 -0.04 3.22 3.06 3k2nB1 ARG 127 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.11 3k2nB1 VAL 128 H -0.09 0.21 0.18 -0.55 8.24 8.00 3k2nB1 VAL 128 HA -0.18 0.18 0.81 -0.75 4.13 4.18 3k2nB1 VAL 128 HB -0.15 0.09 0.25 -0.04 2.12 2.27 3k2nB1 VAL 128 HG13 -0.54 -0.03 -0.09 -0.04 0.97 0.27 3k2nB1 VAL 128 HG23 -0.14 -0.02 -0.11 -0.04 0.95 0.64 3k2nB1 ILE 129 H -0.19 0.62 0.43 -0.55 8.25 8.55 3k2nB1 ILE 129 HA -0.13 0.15 0.81 -0.75 4.18 4.25 3k2nB1 ILE 129 HB -0.12 -0.03 0.12 -0.04 1.89 1.81 3k2nB1 ILE 129 HG12 -0.18 0.17 -0.02 -0.04 1.49 1.43 3k2nB1 ILE 129 HG13 -0.19 -0.03 -0.26 -0.04 1.21 0.70 3k2nB1 ILE 129 HG23 -0.10 0.02 -0.03 -0.04 0.93 0.77 3k2nB1 ILE 129 HD13 -0.14 -0.01 -0.07 -0.04 0.88 0.62 3k2nB1 GLY 130 H -0.33 0.35 0.27 -0.55 8.43 8.17 3k2nB1 GLY 130 HA2 -0.19 -0.00 0.48 -0.51 4.01 3.78 3k2nB1 GLY 130 HA3 -0.19 0.18 0.55 -0.51 4.01 4.05 3k2nB1 PHE 131 H -0.01 0.55 0.35 -0.55 8.34 8.67 3k2nB1 PHE 131 HA -0.13 0.23 0.92 -0.75 4.62 4.89 3k2nB1 PHE 131 HB2 -0.12 -0.08 -0.03 -0.04 3.15 2.88 3k2nB1 PHE 131 HB3 -0.15 0.08 -0.14 -0.04 3.06 2.81 3k2nB1 PHE 131 HD2 -0.13 -0.04 -0.32 -0.04 7.28 6.75 3k2nB1 PHE 131 HE2 -0.09 0.01 -0.16 -0.04 7.38 7.09 3k2nB1 PHE 131 HZ -0.03 0.12 -0.39 -0.04 7.32 6.98 3k2nB1 LEU 132 H -0.05 0.69 0.30 -0.55 8.37 8.77 3k2nB1 LEU 132 HA -0.08 0.24 1.00 -0.75 4.35 4.76 3k2nB1 LEU 132 HB2 -0.09 -0.03 0.12 -0.04 1.64 1.60 3k2nB1 LEU 132 HB3 -0.17 0.05 0.17 -0.04 1.64 1.65 3k2nB1 LEU 132 HG -0.65 -0.02 -0.24 -0.04 1.64 0.69 3k2nB1 LEU 132 HD13 -0.09 0.01 0.01 -0.04 0.93 0.82 3k2nB1 LEU 132 HD23 -0.13 -0.00 -0.07 -0.04 0.89 0.65 3k2nB1 SER 133 H -0.16 0.50 0.33 -0.55 8.46 8.57 3k2nB1 SER 133 HA -0.34 0.38 1.00 -0.75 4.49 4.79 3k2nB1 SER 133 HB2 -0.11 -0.04 -0.15 -0.04 3.95 3.61 3k2nB1 SER 133 HB3 -0.04 -0.05 -0.04 -0.04 3.93 3.76 3k2nB1 PHE 134 H -0.14 0.36 0.37 -0.55 8.34 8.38 3k2nB1 PHE 134 HA -0.18 0.31 1.08 -0.75 4.62 5.08 3k2nB1 PHE 134 HB2 -0.20 -0.09 0.06 -0.04 3.15 2.88 3k2nB1 PHE 134 HB3 -0.12 0.03 -0.07 -0.04 3.06 2.86 3k2nB1 PHE 134 HD2 -0.42 0.05 -0.10 -0.04 7.28 6.77 3k2nB1 PHE 134 HE2 -0.40 -0.01 -0.14 -0.04 7.38 6.79 3k2nB1 PHE 134 HZ -0.09 0.01 -0.12 -0.04 7.32 7.08 3k2nB1 VAL 135 H 0.24 0.57 0.39 -0.55 8.24 8.89 3k2nB1 VAL 135 HA 0.13 0.38 0.98 -0.75 4.13 4.86 3k2nB1 VAL 135 HB 0.12 0.10 0.02 -0.04 2.12 2.32 3k2nB1 VAL 135 HG13 0.11 -0.01 -0.15 -0.04 0.97 0.87 3k2nB1 VAL 135 HG23 0.31 -0.02 -0.02 -0.04 0.95 1.18 3k2nB1 SER 136 H 0.10 0.69 0.33 -0.55 8.46 9.04 3k2nB1 SER 136 HA 0.13 -0.01 0.82 -0.75 4.49 4.68 3k2nB1 SER 136 HB2 0.13 0.26 0.04 -0.04 3.95 4.34 3k2nB1 SER 136 HB3 0.12 -0.07 0.15 -0.04 3.93 4.10 3k2nB1 ALA 137 H 0.05 0.06 0.16 -0.55 8.40 8.12 3k2nB1 ALA 137 HA -0.04 0.40 1.00 -0.75 4.34 4.95 3k2nB1 ALA 137 HB3 -0.02 -0.02 0.18 -0.04 1.41 1.50 3k2nB1 GLU 138 H 0.03 -0.01 0.04 -0.55 8.60 8.11 3k2nB1 GLU 138 HA 0.00 0.15 0.70 -0.75 4.29 4.39 3k2nB1 GLU 138 HB2 0.02 -0.02 0.07 -0.04 2.09 2.12 3k2nB1 GLU 138 HB3 0.02 0.00 -0.11 -0.04 1.99 1.86 3k2nB1 GLU 138 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.32 3k2nB1 GLU 138 HG3 -0.00 -0.00 -0.05 -0.04 2.34 2.24 3k2nB1 GLU 139 H 0.02 0.16 0.05 -0.55 8.60 8.28 3k2nB1 GLU 139 HA 0.09 0.15 0.70 -0.75 4.29 4.47 3k2nB1 GLU 139 HB2 0.03 -0.03 0.15 -0.04 2.09 2.19 3k2nB1 GLU 139 HB3 0.05 0.01 0.02 -0.04 1.99 2.03 3k2nB1 GLU 139 HG2 0.02 0.05 -0.27 -0.04 2.34 2.09 3k2nB1 GLU 139 HG3 -0.00 0.06 -0.13 -0.04 2.34 2.23 3k2nB1 LYS 140 H 0.15 0.29 -0.06 -0.55 8.42 8.24 3k2nB1 LYS 140 HA 0.03 0.02 0.40 -0.75 4.32 4.01 3k2nB1 LYS 140 HB2 0.00 -0.00 0.02 -0.04 1.87 1.85 3k2nB1 LYS 140 HB3 0.13 0.06 0.05 -0.04 1.79 1.99 3k2nB1 LYS 140 HG2 -0.27 0.09 -0.52 -0.04 1.46 0.71 3k2nB1 LYS 140 HG3 -0.18 -0.04 0.01 -0.04 1.46 1.20 3k2nB1 LYS 140 HD2 -0.08 0.09 0.01 -0.04 1.69 1.67 3k2nB1 LYS 140 HD3 -0.61 -0.05 -0.15 -0.04 1.68 0.83 3k2nB1 LYS 140 HE2 -0.34 -0.01 0.03 -0.04 2.99 2.63 3k2nB1 LYS 140 HE3 -0.48 -0.06 0.04 -0.04 2.99 2.45 3k2nB1 LEU 141 H -0.01 0.10 0.13 -0.55 8.37 8.04 3k2nB1 LEU 141 HA 0.12 0.11 0.64 -0.75 4.35 4.47 3k2nB1 LEU 141 HB2 0.03 0.05 0.08 -0.04 1.64 1.76 3k2nB1 LEU 141 HB3 -0.01 -0.02 0.15 -0.04 1.64 1.71 3k2nB1 LEU 141 HG 0.04 -0.10 -0.49 -0.04 1.64 1.05 3k2nB1 LEU 141 HD13 0.08 0.00 -0.08 -0.04 0.93 0.88 3k2nB1 LEU 141 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 3k2nB1 TRP 142 H 0.34 0.22 0.07 -0.55 7.97 8.05 3k2nB1 TRP 142 HA 0.08 0.14 0.96 -0.75 4.62 5.05 3k2nB1 TRP 142 HB2 0.04 -0.00 0.12 -0.04 3.23 3.35 3k2nB1 TRP 142 HB3 0.05 0.03 -0.02 -0.04 3.23 3.25 3k2nB1 TRP 142 HD1 0.05 0.17 -0.24 -0.04 7.22 7.16 3k2nB1 TRP 142 HE1 0.09 0.02 -0.16 -0.04 10.20 10.12 3k2nB1 TRP 142 HE3 0.08 -0.08 -0.25 -0.04 7.59 7.30 3k2nB1 TRP 142 HZ2 0.14 0.03 -0.15 -0.04 7.44 7.42 3k2nB1 TRP 142 HZ3 -0.25 0.07 -0.18 -0.04 7.13 6.73 3k2nB1 TRP 142 HH2 -0.65 0.03 -0.12 -0.04 7.19 6.41 3k2nB1 SER 143 H 0.06 0.19 0.04 -0.55 8.46 8.21 3k2nB1 SER 143 HA 0.10 0.14 0.47 -0.75 4.49 4.45 3k2nB1 SER 143 HB2 0.05 0.03 0.17 -0.04 3.95 4.16 3k2nB1 SER 143 HB3 0.03 0.15 0.12 -0.04 3.93 4.19 3k2nB1 ASP 144 H 0.09 0.18 0.19 -0.55 8.40 8.31 3k2nB1 ASP 144 HA 0.11 0.17 0.57 -0.75 4.63 4.72 3k2nB1 ASP 144 HB2 0.07 0.07 0.17 -0.04 2.71 2.97 3k2nB1 ASP 144 HB3 0.06 -0.04 0.15 -0.04 2.70 2.83 3k2nB1 GLY 145 H 0.08 0.09 -0.03 -0.55 8.43 8.02 3k2nB1 GLY 145 HA2 0.09 0.11 0.45 -0.51 4.01 4.14 3k2nB1 GLY 145 HA3 0.07 0.09 0.27 -0.51 4.01 3.94 3k2nB1 ASP 146 H 0.14 -0.01 -0.29 -0.55 8.40 7.69 3k2nB1 ASP 146 HA 0.29 0.11 0.48 -0.75 4.63 4.75 3k2nB1 ASP 146 HB2 0.33 0.14 0.04 -0.04 2.71 3.18 3k2nB1 ASP 146 HB3 0.22 0.08 -0.03 -0.04 2.70 2.94 3k2nB1 LYS 147 H 0.29 0.42 -0.29 -0.55 8.42 8.29 3k2nB1 LYS 147 HA 0.23 0.05 0.42 -0.75 4.32 4.27 3k2nB1 LYS 147 HB2 0.15 0.05 0.19 -0.04 1.87 2.23 3k2nB1 LYS 147 HB3 0.08 -0.05 0.05 -0.04 1.79 1.82 3k2nB1 LYS 147 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.36 3k2nB1 LYS 147 HG3 0.35 -0.07 -0.10 -0.04 1.46 1.60 3k2nB1 LYS 147 HD2 0.19 -0.02 -0.07 -0.04 1.69 1.76 3k2nB1 LYS 147 HD3 0.20 0.11 -0.20 -0.04 1.68 1.75 3k2nB1 LYS 147 HE2 0.07 -0.07 0.02 -0.04 2.99 2.96 3k2nB1 LYS 147 HE3 0.02 0.13 0.02 -0.04 2.99 3.11 3k2nB1 SER 148 H 0.14 0.65 -0.01 -0.55 8.46 8.70 3k2nB1 SER 148 HA 0.08 0.02 0.52 -0.75 4.49 4.36 3k2nB1 SER 148 HB2 0.10 0.07 0.16 -0.04 3.95 4.24 3k2nB1 SER 148 HB3 0.07 -0.02 0.00 -0.04 3.93 3.94 3k2nB1 LEU 149 H 0.20 0.54 -0.17 -0.55 8.37 8.39 3k2nB1 LEU 149 HA 0.15 0.01 0.43 -0.75 4.35 4.19 3k2nB1 LEU 149 HB2 0.23 0.13 0.18 -0.04 1.64 2.14 3k2nB1 LEU 149 HB3 0.53 0.08 0.03 -0.04 1.64 2.24 3k2nB1 LEU 149 HG 0.09 -0.04 0.02 -0.04 1.64 1.67 3k2nB1 LEU 149 HD13 0.03 0.00 -0.04 -0.04 0.93 0.89 3k2nB1 LEU 149 HD23 0.13 0.00 0.03 -0.04 0.89 1.01 3k2nB1 LEU 150 H 0.32 0.54 -0.14 -0.55 8.37 8.54 3k2nB1 LEU 150 HA 0.17 0.02 0.39 -0.75 4.35 4.17 3k2nB1 LEU 150 HB2 0.05 0.07 0.08 -0.04 1.64 1.80 3k2nB1 LEU 150 HB3 -0.00 0.08 0.10 -0.04 1.64 1.78 3k2nB1 LEU 150 HG -0.18 -0.01 -0.14 -0.04 1.64 1.27 3k2nB1 LEU 150 HD13 -0.21 -0.01 -0.04 -0.04 0.93 0.63 3k2nB1 LEU 150 HD23 -0.50 -0.01 -0.15 -0.04 0.89 0.19 3k2nB1 SER 151 H 0.08 0.56 -0.16 -0.55 8.46 8.39 3k2nB1 SER 151 HA -0.01 0.05 0.43 -0.75 4.49 4.21 3k2nB1 SER 151 HB2 0.04 0.11 0.23 -0.04 3.95 4.28 3k2nB1 SER 151 HB3 0.03 -0.00 0.11 -0.04 3.93 4.02 3k2nB1 GLY 152 H 0.07 0.77 0.04 -0.55 8.43 8.77 3k2nB1 GLY 152 HA2 0.04 -0.02 0.37 -0.51 4.01 3.88 3k2nB1 GLY 152 HA3 0.06 0.05 0.33 -0.51 4.01 3.95 3k2nB1 VAL 153 H 0.11 0.61 -0.18 -0.55 8.24 8.23 3k2nB1 VAL 153 HA 0.08 -0.00 0.46 -0.75 4.13 3.91 3k2nB1 VAL 153 HB 0.17 0.08 0.10 -0.04 2.12 2.43 3k2nB1 VAL 153 HG13 0.18 0.03 -0.04 -0.04 0.97 1.10 3k2nB1 VAL 153 HG23 0.15 -0.02 0.00 -0.04 0.95 1.03 3k2nB1 SER 154 H 0.04 0.63 -0.18 -0.55 8.46 8.40 3k2nB1 SER 154 HA 0.01 -0.06 0.49 -0.75 4.49 4.17 3k2nB1 SER 154 HB2 -0.03 0.18 0.23 -0.04 3.95 4.30 3k2nB1 SER 154 HB3 -0.05 -0.01 0.01 -0.04 3.93 3.84 3k2nB1 SER 155 H 0.01 0.44 -0.40 -0.55 8.46 7.96 3k2nB1 SER 155 HA -0.02 0.02 0.43 -0.75 4.49 4.16 3k2nB1 SER 155 HB2 0.01 0.27 0.22 -0.04 3.95 4.41 3k2nB1 SER 155 HB3 -0.00 -0.09 0.05 -0.04 3.93 3.84 3k2nB1 SER 156 H 0.02 0.36 -0.14 -0.55 8.46 8.15 3k2nB1 SER 156 HA -0.00 0.03 0.43 -0.75 4.49 4.19 3k2nB1 SER 156 HB2 0.03 0.12 0.06 -0.04 3.95 4.12 3k2nB1 SER 156 HB3 0.01 -0.02 -0.01 -0.04 3.93 3.87 3k2nB1 ILE 157 H 0.03 0.44 -0.19 -0.55 8.25 7.98 3k2nB1 ILE 157 HA 0.10 0.01 0.48 -0.75 4.18 4.02 3k2nB1 ILE 157 HB 0.04 0.12 0.12 -0.04 1.89 2.13 3k2nB1 ILE 157 HG12 0.12 -0.05 -0.02 -0.04 1.49 1.50 3k2nB1 ILE 157 HG13 0.07 0.09 0.03 -0.04 1.21 1.36 3k2nB1 ILE 157 HG23 0.17 -0.02 -0.08 -0.04 0.93 0.96 3k2nB1 ILE 157 HD13 0.13 -0.01 -0.10 -0.04 0.88 0.86 3k2nB1 ALA 158 H -0.02 0.58 -0.28 -0.55 8.40 8.13 3k2nB1 ALA 158 HA -0.10 -0.03 0.39 -0.75 4.34 3.84 3k2nB1 ALA 158 HB3 -0.07 0.07 0.09 -0.04 1.41 1.45 3k2nB1 ILE 159 H -0.03 0.41 -0.17 -0.55 8.25 7.90 3k2nB1 ILE 159 HA -0.06 0.00 0.49 -0.75 4.18 3.86 3k2nB1 ILE 159 HB -0.02 0.11 0.13 -0.04 1.89 2.07 3k2nB1 ILE 159 HG12 -0.03 0.29 0.15 -0.04 1.49 1.86 3k2nB1 ILE 159 HG13 -0.02 -0.04 0.06 -0.04 1.21 1.16 3k2nB1 ILE 159 HG23 -0.03 -0.02 0.01 -0.04 0.93 0.85 3k2nB1 ILE 159 HD13 -0.05 -0.03 -0.07 -0.04 0.88 0.69 3k2nB1 ALA 160 H 0.01 0.52 -0.12 -0.55 8.40 8.26 3k2nB1 ALA 160 HA 0.01 0.05 0.49 -0.75 4.34 4.13 3k2nB1 ALA 160 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 3k2nB1 VAL 161 H -0.00 0.55 -0.23 -0.55 8.24 8.00 3k2nB1 VAL 161 HA -0.14 0.04 0.52 -0.75 4.13 3.80 3k2nB1 VAL 161 HB -0.32 0.08 0.06 -0.04 2.12 1.90 3k2nB1 VAL 161 HG13 -1.32 -0.02 -0.10 -0.04 0.97 -0.52 3k2nB1 VAL 161 HG23 -0.40 0.12 0.01 -0.04 0.95 0.64 3k2nB1 SER 162 H -0.13 0.69 -0.00 -0.55 8.46 8.47 3k2nB1 SER 162 HA -0.12 -0.00 0.47 -0.75 4.49 4.07 3k2nB1 SER 162 HB2 -0.10 0.02 0.09 -0.04 3.95 3.92 3k2nB1 SER 162 HB3 -0.09 0.07 0.20 -0.04 3.93 4.07 3k2nB1 ASN 163 H -0.11 0.65 -0.28 -0.55 8.53 8.24 3k2nB1 ASN 163 HA -0.33 -0.03 0.39 -0.75 4.76 4.03 3k2nB1 ASN 163 HB2 -0.12 0.19 0.17 -0.04 2.88 3.08 3k2nB1 ASN 163 HB3 -0.43 -0.05 -0.01 -0.04 2.79 2.25 3k2nB1 ASN 163 HD21 0.00 -0.06 -0.03 -0.04 7.03 6.91 3k2nB1 ASN 163 HD22 0.01 0.04 -0.01 -0.04 7.74 7.73 3k2nB1 ALA 164 H -0.07 0.38 -0.30 -0.55 8.40 7.86 3k2nB1 ALA 164 HA 0.02 0.02 0.43 -0.75 4.34 4.06 3k2nB1 ALA 164 HB3 0.28 0.04 0.15 -0.04 1.41 1.84 3k2nB1 LEU 165 H -0.03 0.63 -0.06 -0.55 8.37 8.35 3k2nB1 LEU 165 HA 0.06 -0.01 0.45 -0.75 4.35 4.11 3k2nB1 LEU 165 HB2 -0.06 0.20 0.18 -0.04 1.64 1.91 3k2nB1 LEU 165 HB3 -0.02 -0.05 -0.01 -0.04 1.64 1.52 3k2nB1 LEU 165 HG 0.01 -0.04 0.02 -0.04 1.64 1.59 3k2nB1 LEU 165 HD13 0.19 -0.01 -0.02 -0.04 0.93 1.05 3k2nB1 LEU 165 HD23 -0.12 0.02 -0.08 -0.04 0.89 0.67 3k2nB1 ALA 166 H -0.16 0.40 -0.33 -0.55 8.40 7.77 3k2nB1 ALA 166 HA -0.02 0.02 0.58 -0.75 4.34 4.17 3k2nB1 ALA 166 HB3 -0.14 0.04 0.12 -0.04 1.41 1.38 3k2nB1 TYR 167 H -0.29 0.64 0.05 -0.55 8.29 8.14 3k2nB1 TYR 167 HA 0.02 -0.01 0.44 -0.75 4.56 4.26 3k2nB1 TYR 167 HB2 0.05 0.13 0.14 -0.04 3.06 3.34 3k2nB1 TYR 167 HB3 0.03 -0.06 0.08 -0.04 2.98 3.00 3k2nB1 TYR 167 HD2 0.03 -0.06 -0.01 -0.04 7.15 7.07 3k2nB1 TYR 167 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.80 3k2nB1 GLU 168 H 0.10 0.37 -0.45 -0.55 8.60 8.07 3k2nB1 GLU 168 HA 0.09 0.04 0.44 -0.75 4.29 4.10 3k2nB1 GLU 168 HB2 0.09 0.08 0.09 -0.04 2.09 2.32 3k2nB1 GLU 168 HB3 0.07 0.11 0.15 -0.04 1.99 2.27 3k2nB1 GLU 168 HG2 0.06 -0.02 -0.01 -0.04 2.34 2.33 3k2nB1 GLU 168 HG3 0.05 -0.01 -0.15 -0.04 2.34 2.18 3k2nB1 GLU 169 H 0.05 0.49 -0.05 -0.55 8.60 8.55 3k2nB1 GLU 169 HA 0.03 0.01 0.49 -0.75 4.29 4.06 3k2nB1 GLU 169 HB2 0.03 0.23 0.30 -0.04 2.09 2.60 3k2nB1 GLU 169 HB3 0.03 0.02 0.09 -0.04 1.99 2.09 3k2nB1 GLU 169 HG2 0.02 -0.03 0.09 -0.04 2.34 2.37 3k2nB1 GLU 169 HG3 0.01 0.00 0.06 -0.04 2.34 2.38 3k2nB1 LEU 170 H 0.08 0.70 -0.09 -0.55 8.37 8.52 3k2nB1 LEU 170 HA 0.05 -0.02 0.32 -0.75 4.35 3.94 3k2nB1 LEU 170 HB2 0.14 0.12 0.18 -0.04 1.64 2.04 3k2nB1 LEU 170 HB3 0.07 0.02 -0.07 -0.04 1.64 1.63 3k2nB1 LEU 170 HG 0.06 -0.03 -0.01 -0.04 1.64 1.62 3k2nB1 LEU 170 HD13 0.05 -0.01 0.00 -0.04 0.93 0.93 3k2nB1 LEU 170 HD23 0.18 0.00 -0.12 -0.04 0.89 0.92 3k2nB1 ARG 171 H 0.06 0.44 -0.41 -0.55 8.46 8.00 3k2nB1 ARG 171 HA 0.03 0.05 0.64 -0.75 4.34 4.30 3k2nB1 ARG 171 HB2 0.03 -0.08 0.16 -0.04 1.90 1.96 3k2nB1 ARG 171 HB3 0.03 -0.02 0.10 -0.04 1.80 1.87 3k2nB1 ARG 171 HG2 0.06 0.21 0.26 -0.04 1.67 2.16 3k2nB1 ARG 171 HG3 0.04 -0.03 -0.03 -0.04 1.67 1.61 3k2nB1 ARG 171 HD2 0.06 -0.00 0.00 -0.04 3.22 3.23 3k2nB1 ARG 171 HD3 0.06 -0.06 0.00 -0.04 3.22 3.19 3k2nB1 GLN 172 H 0.03 0.45 -0.31 -0.55 8.47 8.10 3k2nB1 GLN 172 HA 0.02 0.10 0.83 -0.75 4.36 4.55 3k2nB1 GLN 172 HB2 0.02 0.14 0.24 -0.04 2.15 2.52 3k2nB1 GLN 172 HB3 0.02 -0.07 0.06 -0.04 2.02 1.98 3k2nB1 GLN 172 HG2 0.03 0.21 0.03 -0.04 2.40 2.63 3k2nB1 GLN 172 HG3 0.02 -0.08 0.02 -0.04 2.39 2.32 3k2nB1 GLN 172 HE21 0.02 -0.04 -0.00 -0.04 6.97 6.90 3k2nB1 GLN 172 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 3k2nB1 ARG 173 H 0.02 0.49 0.06 -0.55 8.46 8.48 3k2nB1 ARG 173 HA 0.01 0.03 0.44 -0.75 4.34 4.06 3k2nB1 ARG 173 HB2 0.02 0.08 0.04 -0.04 1.90 2.00 3k2nB1 ARG 173 HB3 0.01 -0.04 0.09 -0.04 1.80 1.82 3k2nB1 ARG 173 HG2 0.01 -0.04 0.02 -0.04 1.67 1.62 3k2nB1 ARG 173 HG3 0.02 0.12 0.02 -0.04 1.67 1.79 3k2nB1 ARG 173 HD2 0.02 -0.00 -0.07 -0.04 3.22 3.13 3k2nB1 ARG 173 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 3k2nB1 GLU 174 H 0.02 0.07 -0.86 -0.55 8.60 7.28 3k2nB1 GLU 174 HA 0.01 0.04 0.24 -0.75 4.29 3.83 3k2nB1 GLU 174 HB2 0.01 0.10 0.08 -0.04 2.09 2.24 3k2nB1 GLU 174 HB3 0.01 0.13 0.01 -0.04 1.99 2.09 3k2nB1 GLU 174 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 3k2nB1 GLU 174 HG3 0.00 -0.03 0.02 -0.04 2.34 2.30