============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 20 0.900 -7.956 -9.964 9.162 -99.200 -91.000 PHE 46 1.000 -15.647 2.308 21.402 -99.200 -91.000 TYR 50 0.840 -16.795 -6.470 25.913 -99.200 -91.000 PHE 84 1.000 -7.647 -9.394 23.375 -99.200 -91.000 PHE 93 1.000 -11.485 -6.544 24.851 -99.200 -91.000 TYR 163 0.840 -5.092 11.310 19.275 -99.200 -91.000 PHE 165 1.000 -11.802 5.054 13.403 -99.200 -91.000 PHE 180 1.000 -9.456 16.822 -2.472 -99.200 -91.000 PHE 213 1.000 4.972 16.175 4.668 -99.200 -91.000 PHE 224 1.000 1.007 13.184 -5.040 -99.200 -91.000 HIS 254 0.900 6.630 24.878 15.244 -99.200 -91.000 PHE 261 1.000 -2.358 25.115 16.464 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nk7B1 ALA 5 HA -0.03 0.06 0.30 -0.75 4.34 3.92 3nk7B1 ALA 5 HB3 -0.03 -0.04 -0.03 -0.04 1.41 1.28 3nk7B1 ILE 6 H -0.01 0.11 0.16 -0.55 8.25 7.96 3nk7B1 ILE 6 HA 0.00 0.08 0.57 -0.75 4.18 4.07 3nk7B1 ILE 6 HB -0.00 0.03 0.12 -0.04 1.89 1.99 3nk7B1 ILE 6 HG12 0.01 -0.26 0.16 -0.04 1.49 1.36 3nk7B1 ILE 6 HG13 0.01 -0.00 0.03 -0.04 1.21 1.21 3nk7B1 ILE 6 HG23 -0.00 0.01 0.06 -0.04 0.93 0.95 3nk7B1 ILE 6 HD13 0.02 -0.01 -0.34 -0.04 0.88 0.51 3nk7B1 ILE 7 H 0.01 0.12 0.18 -0.55 8.25 8.02 3nk7B1 ILE 7 HA 0.03 0.23 0.97 -0.75 4.18 4.65 3nk7B1 ILE 7 HB 0.02 0.07 -0.07 -0.04 1.89 1.86 3nk7B1 ILE 7 HG12 0.02 -0.13 -0.26 -0.04 1.49 1.08 3nk7B1 ILE 7 HG13 0.03 0.12 -0.58 -0.04 1.21 0.74 3nk7B1 ILE 7 HG23 0.01 -0.01 0.11 -0.04 0.93 1.00 3nk7B1 ILE 7 HD13 0.02 -0.00 -0.16 -0.04 0.88 0.70 3nk7B1 THR 8 H 0.05 0.96 0.30 -0.55 8.28 9.05 3nk7B1 THR 8 HA 0.03 0.07 0.77 -0.75 4.39 4.50 3nk7B1 THR 8 HB 0.04 -0.08 0.34 -0.04 4.32 4.58 3nk7B1 THR 8 HG23 0.02 -0.00 0.04 -0.04 1.22 1.23 3nk7B1 ASN 9 H 0.02 0.49 -0.19 -0.55 8.53 8.30 3nk7B1 ASN 9 HA 0.02 -0.02 0.26 -0.75 4.76 4.26 3nk7B1 ASN 9 HB2 0.01 0.01 0.08 -0.04 2.88 2.94 3nk7B1 ASN 9 HB3 0.01 -0.01 -0.00 -0.04 2.79 2.75 3nk7B1 ASN 9 HD21 0.01 -0.02 0.08 -0.04 7.03 7.06 3nk7B1 ASN 9 HD22 0.01 0.04 0.11 -0.04 7.74 7.86 3nk7B1 ALA 10 H 0.01 0.21 -0.30 -0.55 8.40 7.78 3nk7B1 ALA 10 HA 0.01 0.09 0.24 -0.75 4.34 3.93 3nk7B1 ALA 10 HB3 0.01 0.04 0.14 -0.04 1.41 1.55 3nk7B1 SER 11 H 0.00 0.09 0.10 -0.55 8.46 8.10 3nk7B1 SER 11 HA -0.00 0.05 0.30 -0.75 4.49 4.08 3nk7B1 SER 11 HB2 0.00 0.01 0.01 -0.04 3.95 3.93 3nk7B1 SER 11 HB3 0.00 0.12 -0.03 -0.04 3.93 3.97 3nk7B1 ASP 12 H -0.00 0.10 0.04 -0.55 8.40 8.00 3nk7B1 ASP 12 HA -0.01 0.23 0.93 -0.75 4.63 5.03 3nk7B1 ASP 12 HB2 -0.01 -0.04 0.03 -0.04 2.71 2.65 3nk7B1 ASP 12 HB3 -0.01 0.00 0.02 -0.04 2.70 2.66 3nk7B1 PRO 13 HA 0.01 0.11 0.57 -0.51 4.44 4.62 3nk7B1 PRO 13 HB2 0.03 -0.19 0.01 -0.04 2.28 2.08 3nk7B1 PRO 13 HB3 0.03 0.11 0.12 -0.04 2.02 2.24 3nk7B1 PRO 13 HG2 0.03 0.08 0.06 -0.04 2.03 2.16 3nk7B1 PRO 13 HG3 0.02 0.09 0.08 -0.04 2.03 2.18 3nk7B1 PRO 13 HD2 0.00 0.16 0.15 -0.04 3.68 3.94 3nk7B1 PRO 13 HD3 0.01 0.25 -0.09 -0.04 3.65 3.78 3nk7B1 ALA 14 H 0.01 0.21 0.17 -0.55 8.40 8.25 3nk7B1 ALA 14 HA 0.00 0.10 0.43 -0.75 4.34 4.13 3nk7B1 ALA 14 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 3nk7B1 VAL 15 H 0.03 -0.01 -0.67 -0.55 8.24 7.04 3nk7B1 VAL 15 HA 0.05 0.12 0.21 -0.75 4.13 3.75 3nk7B1 VAL 15 HB 0.08 -0.04 -0.03 -0.04 2.12 2.09 3nk7B1 VAL 15 HG13 0.11 0.01 -0.27 -0.04 0.97 0.78 3nk7B1 VAL 15 HG23 0.18 0.03 -0.08 -0.04 0.95 1.04 3nk7B1 GLN 16 H -0.01 0.39 -0.22 -0.55 8.47 8.08 3nk7B1 GLN 16 HA -0.10 0.12 0.55 -0.75 4.36 4.18 3nk7B1 GLN 16 HB2 -0.03 -0.00 0.13 -0.04 2.15 2.21 3nk7B1 GLN 16 HB3 -0.04 0.01 -0.08 -0.04 2.02 1.87 3nk7B1 GLN 16 HG2 -0.04 0.07 -0.01 -0.04 2.40 2.37 3nk7B1 GLN 16 HG3 -0.08 0.00 -0.01 -0.04 2.39 2.26 3nk7B1 GLN 16 HE21 -0.10 0.00 -0.11 -0.04 6.97 6.71 3nk7B1 GLN 16 HE22 -0.15 -0.01 -0.12 -0.04 7.69 7.37 3nk7B1 ARG 17 H -0.02 0.31 -0.20 -0.55 8.46 7.99 3nk7B1 ARG 17 HA -0.04 0.05 0.35 -0.75 4.34 3.94 3nk7B1 ARG 17 HB2 -0.01 0.02 0.05 -0.04 1.90 1.92 3nk7B1 ARG 17 HB3 -0.01 0.08 -0.00 -0.04 1.80 1.83 3nk7B1 ARG 17 HG2 -0.02 -0.03 0.06 -0.04 1.67 1.64 3nk7B1 ARG 17 HG3 -0.02 -0.00 0.00 -0.04 1.67 1.61 3nk7B1 ARG 17 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.14 3nk7B1 ARG 17 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.14 3nk7B1 ILE 18 H -0.01 0.38 -0.30 -0.55 8.25 7.78 3nk7B1 ILE 18 HA -0.00 0.03 0.47 -0.75 4.18 3.93 3nk7B1 ILE 18 HB 0.02 -0.01 0.00 -0.04 1.89 1.86 3nk7B1 ILE 18 HG12 0.03 0.04 -0.22 -0.04 1.49 1.29 3nk7B1 ILE 18 HG13 0.01 -0.03 -0.00 -0.04 1.21 1.14 3nk7B1 ILE 18 HG23 0.05 0.03 -0.03 -0.04 0.93 0.93 3nk7B1 ILE 18 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.78 3nk7B1 ILE 19 H -0.04 0.28 -0.48 -0.55 8.25 7.46 3nk7B1 ILE 19 HA -0.00 0.05 0.42 -0.75 4.18 3.89 3nk7B1 ILE 19 HB -0.12 0.16 0.14 -0.04 1.89 2.02 3nk7B1 ILE 19 HG12 0.11 -0.04 -0.08 -0.04 1.49 1.43 3nk7B1 ILE 19 HG13 -0.03 0.09 -0.00 -0.04 1.21 1.23 3nk7B1 ILE 19 HG23 -0.20 -0.01 -0.20 -0.04 0.93 0.47 3nk7B1 ILE 19 HD13 -0.49 -0.03 -0.10 -0.04 0.88 0.21 3nk7B1 ASP 20 H -0.09 0.44 -0.10 -0.55 8.40 8.10 3nk7B1 ASP 20 HA -0.12 0.05 0.42 -0.75 4.63 4.22 3nk7B1 ASP 20 HB2 -0.05 0.21 0.17 -0.04 2.71 3.00 3nk7B1 ASP 20 HB3 -0.06 -0.06 -0.03 -0.04 2.70 2.51 3nk7B1 VAL 21 H -0.03 0.49 -0.23 -0.55 8.24 7.92 3nk7B1 VAL 21 HA -0.02 -0.02 0.14 -0.75 4.13 3.48 3nk7B1 VAL 21 HB -0.01 0.05 0.09 -0.04 2.12 2.21 3nk7B1 VAL 21 HG13 -0.00 -0.03 -0.11 -0.04 0.97 0.79 3nk7B1 VAL 21 HG23 -0.01 0.03 -0.00 -0.04 0.95 0.92 3nk7B1 THR 22 H -0.03 0.38 -0.66 -0.55 8.28 7.42 3nk7B1 THR 22 HA -0.01 -0.05 0.26 -0.75 4.39 3.84 3nk7B1 THR 22 HB 0.00 0.17 0.04 -0.04 4.32 4.49 3nk7B1 THR 22 HG23 0.00 0.06 0.04 -0.04 1.22 1.28 3nk7B1 LYS 23 H -0.03 0.62 -0.46 -0.55 8.42 7.99 3nk7B1 LYS 23 HA -0.14 0.08 0.87 -0.75 4.32 4.37 3nk7B1 LYS 23 HB2 -0.08 0.19 0.08 -0.04 1.87 2.02 3nk7B1 LYS 23 HB3 -0.14 -0.11 0.10 -0.04 1.79 1.60 3nk7B1 LYS 23 HG2 -0.12 -0.08 -0.01 -0.04 1.46 1.21 3nk7B1 LYS 23 HG3 -0.15 -0.05 0.08 -0.04 1.46 1.29 3nk7B1 LYS 23 HD2 -0.08 0.18 -0.52 -0.04 1.69 1.23 3nk7B1 LYS 23 HD3 -0.09 0.29 -0.36 -0.04 1.68 1.48 3nk7B1 LYS 23 HE2 -0.13 -0.12 -0.08 -0.04 2.99 2.62 3nk7B1 LYS 23 HE3 -0.17 0.17 -0.12 -0.04 2.99 2.83 3nk7B1 HIS 24 H 0.01 0.15 0.03 -0.55 8.41 8.06 3nk7B1 HIS 24 HA 0.00 -0.04 0.29 -0.75 4.63 4.13 3nk7B1 HIS 24 HB2 -0.00 0.38 -0.03 -0.04 3.26 3.57 3nk7B1 HIS 24 HB3 0.00 -0.04 0.15 -0.04 3.20 3.27 3nk7B1 HIS 24 HD2 0.00 0.04 -0.04 -0.04 6.97 6.93 3nk7B1 HIS 24 HE1 0.01 -0.08 0.03 -0.04 7.75 7.66 3nk7B1 SER 25 H 0.05 0.24 -0.31 -0.55 8.46 7.90 3nk7B1 SER 25 HA 0.04 0.16 1.00 -0.75 4.49 4.94 3nk7B1 SER 25 HB2 0.02 0.09 0.05 -0.04 3.95 4.07 3nk7B1 SER 25 HB3 0.02 0.05 -0.06 -0.04 3.93 3.89 3nk7B1 ARG 26 H 0.02 0.18 0.10 -0.55 8.46 8.21 3nk7B1 ARG 26 HA 0.02 -0.12 0.37 -0.75 4.34 3.85 3nk7B1 ARG 26 HB2 0.01 0.02 0.17 -0.04 1.90 2.06 3nk7B1 ARG 26 HB3 0.01 0.05 0.16 -0.04 1.80 1.98 3nk7B1 ARG 26 HG2 0.01 0.04 -0.09 -0.04 1.67 1.58 3nk7B1 ARG 26 HG3 0.01 -0.05 0.03 -0.04 1.67 1.62 3nk7B1 ARG 26 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 3nk7B1 ARG 26 HD3 0.00 0.02 0.00 -0.04 3.22 3.20 3nk7B1 ALA 27 H 0.01 -0.31 0.20 -0.55 8.40 7.76 3nk7B1 ALA 27 HA 0.00 0.03 0.45 -0.75 4.34 4.07 3nk7B1 ALA 27 HB3 0.01 0.13 0.06 -0.04 1.41 1.56 3nk7B1 SER 28 H 0.02 0.55 0.12 -0.55 8.46 8.61 3nk7B1 SER 28 HA 0.01 0.49 0.68 -0.75 4.49 4.92 3nk7B1 SER 28 HB2 0.01 0.19 0.04 -0.04 3.95 4.15 3nk7B1 SER 28 HB3 0.02 -0.01 -0.01 -0.04 3.93 3.89 3nk7B1 ILE 29 H 0.02 -0.34 -0.27 -0.55 8.25 7.11 3nk7B1 ILE 29 HA 0.03 0.09 0.43 -0.75 4.18 3.96 3nk7B1 ILE 29 HB 0.01 -0.00 0.04 -0.04 1.89 1.89 3nk7B1 ILE 29 HG12 0.02 0.05 -0.04 -0.04 1.49 1.48 3nk7B1 ILE 29 HG13 0.02 -0.22 -0.00 -0.04 1.21 0.97 3nk7B1 ILE 29 HG23 0.01 0.02 -0.06 -0.04 0.93 0.86 3nk7B1 ILE 29 HD13 0.01 0.02 0.00 -0.04 0.88 0.88 3nk7B1 LYS 30 H -0.00 0.08 -0.21 -0.55 8.42 7.74 3nk7B1 LYS 30 HA -0.02 0.23 0.66 -0.75 4.32 4.44 3nk7B1 LYS 30 HB2 -0.01 0.00 0.04 -0.04 1.87 1.86 3nk7B1 LYS 30 HB3 -0.02 0.04 0.10 -0.04 1.79 1.87 3nk7B1 LYS 30 HG2 -0.01 0.09 -0.16 -0.04 1.46 1.34 3nk7B1 LYS 30 HG3 -0.00 -0.14 -0.11 -0.04 1.46 1.16 3nk7B1 LYS 30 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 3nk7B1 LYS 30 HD3 -0.02 0.05 -0.01 -0.04 1.68 1.67 3nk7B1 LYS 30 HE2 -0.01 0.05 -0.04 -0.04 2.99 2.95 3nk7B1 LYS 30 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 3nk7B1 THR 31 H -0.01 0.26 -0.08 -0.55 8.28 7.91 3nk7B1 THR 31 HA -0.05 0.19 0.77 -0.75 4.39 4.54 3nk7B1 THR 31 HB -0.03 0.07 0.03 -0.04 4.32 4.34 3nk7B1 THR 31 HG23 -0.02 0.02 -0.18 -0.04 1.22 1.00 3nk7B1 THR 32 H -0.04 0.58 0.26 -0.55 8.28 8.53 3nk7B1 THR 32 HA 0.03 0.18 0.92 -0.75 4.39 4.77 3nk7B1 THR 32 HB 0.04 0.04 -0.16 -0.04 4.32 4.20 3nk7B1 THR 32 HG23 0.04 -0.00 -0.21 -0.04 1.22 1.00 3nk7B1 LEU 33 H 0.07 0.15 0.23 -0.55 8.37 8.27 3nk7B1 LEU 33 HA 0.20 0.37 1.05 -0.75 4.35 5.22 3nk7B1 LEU 33 HB2 0.07 0.00 0.18 -0.04 1.64 1.85 3nk7B1 LEU 33 HB3 0.14 -0.08 -0.07 -0.04 1.64 1.59 3nk7B1 LEU 33 HG 0.35 0.00 -0.03 -0.04 1.64 1.92 3nk7B1 LEU 33 HD13 0.18 0.03 -0.02 -0.04 0.93 1.08 3nk7B1 LEU 33 HD23 -0.07 0.00 -0.07 -0.04 0.89 0.72 3nk7B1 ILE 34 H 0.31 0.53 0.23 -0.55 8.25 8.77 3nk7B1 ILE 34 HA 0.17 0.11 0.83 -0.75 4.18 4.54 3nk7B1 ILE 34 HB 0.43 -0.03 -0.00 -0.04 1.89 2.25 3nk7B1 ILE 34 HG12 0.22 0.01 -0.14 -0.04 1.49 1.55 3nk7B1 ILE 34 HG13 0.17 -0.06 -0.51 -0.04 1.21 0.77 3nk7B1 ILE 34 HG23 0.20 0.03 -0.24 -0.04 0.93 0.87 3nk7B1 ILE 34 HD13 0.23 0.02 -0.18 -0.04 0.88 0.91 3nk7B1 GLU 35 H 0.12 0.14 0.11 -0.55 8.60 8.42 3nk7B1 GLU 35 HA 0.21 0.21 1.01 -0.75 4.29 4.98 3nk7B1 GLU 35 HB2 0.04 -0.04 0.07 -0.04 2.09 2.11 3nk7B1 GLU 35 HB3 0.01 -0.06 0.12 -0.04 1.99 2.02 3nk7B1 GLU 35 HG2 0.05 0.10 -0.09 -0.04 2.34 2.35 3nk7B1 GLU 35 HG3 0.12 -0.05 -0.30 -0.04 2.34 2.07 3nk7B1 ASP 36 H 0.09 0.60 0.30 -0.55 8.40 8.84 3nk7B1 ASP 36 HA 0.03 -0.06 0.49 -0.75 4.63 4.33 3nk7B1 ASP 36 HB2 0.03 0.25 0.08 -0.04 2.71 3.02 3nk7B1 ASP 36 HB3 0.01 -0.10 0.11 -0.04 2.70 2.69 3nk7B1 THR 37 H 0.00 0.10 0.17 -0.55 8.28 8.00 3nk7B1 THR 37 HA -0.03 0.10 0.19 -0.75 4.39 3.90 3nk7B1 THR 37 HB -0.01 -0.01 0.17 -0.04 4.32 4.44 3nk7B1 THR 37 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.11 3nk7B1 GLU 38 H 0.00 0.05 -0.02 -0.55 8.60 8.08 3nk7B1 GLU 38 HA -0.01 0.06 0.34 -0.75 4.29 3.92 3nk7B1 GLU 38 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 3nk7B1 GLU 38 HB3 0.02 0.10 0.01 -0.04 1.99 2.08 3nk7B1 GLU 38 HG2 0.01 -0.10 0.07 -0.04 2.34 2.27 3nk7B1 GLU 38 HG3 0.02 0.06 0.03 -0.04 2.34 2.40 3nk7B1 PRO 39 HA -0.03 0.32 0.42 -0.51 4.44 4.64 3nk7B1 PRO 39 HB2 0.05 0.25 -0.02 -0.04 2.28 2.52 3nk7B1 PRO 39 HB3 0.04 -0.07 -0.23 -0.04 2.02 1.72 3nk7B1 PRO 39 HG2 0.03 0.05 0.07 -0.04 2.03 2.13 3nk7B1 PRO 39 HG3 0.04 0.00 0.02 -0.04 2.03 2.05 3nk7B1 PRO 39 HD2 0.02 -0.07 -0.32 -0.04 3.68 3.27 3nk7B1 PRO 39 HD3 0.02 0.02 0.07 -0.04 3.65 3.72 3nk7B1 LEU 40 H 0.00 0.52 -0.35 -0.55 8.37 8.00 3nk7B1 LEU 40 HA 0.05 0.01 0.27 -0.75 4.35 3.92 3nk7B1 LEU 40 HB2 -0.07 0.10 -0.01 -0.04 1.64 1.62 3nk7B1 LEU 40 HB3 -0.24 -0.03 -0.19 -0.04 1.64 1.15 3nk7B1 LEU 40 HG 0.05 0.06 -0.38 -0.04 1.64 1.33 3nk7B1 LEU 40 HD13 -0.06 -0.06 -0.36 -0.04 0.93 0.41 3nk7B1 LEU 40 HD23 -0.11 -0.01 -0.14 -0.04 0.89 0.59 3nk7B1 MET 41 H -0.06 0.48 -0.12 -0.55 8.47 8.23 3nk7B1 MET 41 HA -0.09 0.02 0.42 -0.75 4.52 4.12 3nk7B1 MET 41 HB2 -0.04 0.08 0.09 -0.04 2.15 2.23 3nk7B1 MET 41 HB3 -0.05 -0.02 0.02 -0.04 2.03 1.94 3nk7B1 MET 41 HG2 -0.08 -0.05 -0.02 -0.04 2.63 2.44 3nk7B1 MET 41 HG3 -0.05 0.41 0.09 -0.04 2.56 2.97 3nk7B1 MET 41 HE3 -0.04 0.02 -0.19 -0.04 2.10 1.84 3nk7B1 GLU 42 H -0.07 0.48 -0.23 -0.55 8.60 8.23 3nk7B1 GLU 42 HA -0.12 0.00 0.41 -0.75 4.29 3.83 3nk7B1 GLU 42 HB2 -0.32 -0.04 0.07 -0.04 2.09 1.76 3nk7B1 GLU 42 HB3 -0.22 0.11 0.16 -0.04 1.99 2.01 3nk7B1 GLU 42 HG2 -1.46 -0.05 -0.23 -0.04 2.34 0.56 3nk7B1 GLU 42 HG3 -0.38 0.12 -0.22 -0.04 2.34 1.82 3nk7B1 CYS 43 H 0.03 0.53 -0.09 -0.55 8.50 8.42 3nk7B1 CYS 43 HA 0.15 0.03 0.37 -0.75 4.58 4.38 3nk7B1 CYS 43 HB2 0.31 0.08 0.14 -0.04 2.97 3.46 3nk7B1 CYS 43 HB3 0.40 -0.06 -0.09 -0.04 2.97 3.18 3nk7B1 ILE 44 H 0.07 0.52 -0.13 -0.55 8.25 8.17 3nk7B1 ILE 44 HA 0.17 0.14 0.42 -0.75 4.18 4.15 3nk7B1 ILE 44 HB -0.04 0.04 0.09 -0.04 1.89 1.94 3nk7B1 ILE 44 HG12 -0.12 -0.02 -0.03 -0.04 1.49 1.28 3nk7B1 ILE 44 HG13 -0.25 0.13 0.02 -0.04 1.21 1.06 3nk7B1 ILE 44 HG23 -0.00 -0.00 -0.16 -0.04 0.93 0.73 3nk7B1 ILE 44 HD13 -0.27 -0.04 -0.14 -0.04 0.88 0.38 3nk7B1 ARG 45 H -0.00 0.53 -0.09 -0.55 8.46 8.35 3nk7B1 ARG 45 HA 0.01 -0.02 0.48 -0.75 4.34 4.06 3nk7B1 ARG 45 HB2 -0.02 0.14 0.15 -0.04 1.90 2.13 3nk7B1 ARG 45 HB3 0.00 -0.03 0.01 -0.04 1.80 1.74 3nk7B1 ARG 45 HG2 -0.01 -0.06 0.05 -0.04 1.67 1.62 3nk7B1 ARG 45 HG3 -0.02 0.10 0.10 -0.04 1.67 1.81 3nk7B1 ARG 45 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.18 3nk7B1 ARG 45 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 3nk7B1 ALA 46 H 0.04 0.40 -0.45 -0.55 8.40 7.84 3nk7B1 ALA 46 HA 0.04 0.06 0.38 -0.75 4.34 4.07 3nk7B1 ALA 46 HB3 0.07 0.02 -0.01 -0.04 1.41 1.46 3nk7B1 GLY 47 H 0.04 0.45 -0.62 -0.55 8.43 7.76 3nk7B1 GLY 47 HA2 0.02 0.01 0.23 -0.51 4.01 3.76 3nk7B1 GLY 47 HA3 0.01 0.05 0.44 -0.51 4.01 4.01 3nk7B1 VAL 48 H 0.04 0.41 -0.18 -0.55 8.24 7.96 3nk7B1 VAL 48 HA -0.15 0.03 0.48 -0.75 4.13 3.74 3nk7B1 VAL 48 HB 0.07 -0.07 -0.22 -0.04 2.12 1.87 3nk7B1 VAL 48 HG13 -0.44 -0.01 -0.24 -0.04 0.97 0.24 3nk7B1 VAL 48 HG23 -0.10 0.01 -0.06 -0.04 0.95 0.76 3nk7B1 GLN 49 H -0.15 0.17 0.13 -0.55 8.47 8.07 3nk7B1 GLN 49 HA 0.01 0.12 0.60 -0.75 4.36 4.34 3nk7B1 GLN 49 HB2 -0.10 -0.07 0.18 -0.04 2.15 2.13 3nk7B1 GLN 49 HB3 -0.04 0.01 0.01 -0.04 2.02 1.96 3nk7B1 GLN 49 HG2 -0.06 0.12 0.07 -0.04 2.40 2.49 3nk7B1 GLN 49 HG3 -0.04 -0.07 0.03 -0.04 2.39 2.27 3nk7B1 GLN 49 HE21 0.00 -0.05 -0.08 -0.04 6.97 6.80 3nk7B1 GLN 49 HE22 -0.01 0.46 -0.18 -0.04 7.69 7.91 3nk7B1 PHE 50 H 0.21 0.23 0.14 -0.55 8.34 8.37 3nk7B1 PHE 50 HA -0.02 0.05 0.92 -0.75 4.62 4.82 3nk7B1 PHE 50 HB2 -0.04 0.02 0.03 -0.04 3.15 3.12 3nk7B1 PHE 50 HB3 -0.05 -0.03 -0.14 -0.04 3.06 2.80 3nk7B1 PHE 50 HD2 -0.01 0.16 -0.15 -0.04 7.28 7.24 3nk7B1 PHE 50 HE2 0.03 -0.06 -0.26 -0.04 7.38 7.05 3nk7B1 PHE 50 HZ 0.05 -0.05 -0.15 -0.04 7.32 7.13 3nk7B1 ILE 51 H 0.04 0.39 0.27 -0.55 8.25 8.40 3nk7B1 ILE 51 HA 0.03 0.14 0.77 -0.75 4.18 4.36 3nk7B1 ILE 51 HB 0.07 -0.03 0.05 -0.04 1.89 1.94 3nk7B1 ILE 51 HG12 0.00 -0.00 -0.05 -0.04 1.49 1.40 3nk7B1 ILE 51 HG13 -0.02 -0.01 -0.11 -0.04 1.21 1.03 3nk7B1 ILE 51 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.80 3nk7B1 ILE 51 HD13 0.01 -0.01 -0.20 -0.04 0.88 0.63 3nk7B1 GLU 52 H 0.11 0.29 0.23 -0.55 8.60 8.69 3nk7B1 GLU 52 HA -0.12 0.26 0.50 -0.75 4.29 4.18 3nk7B1 GLU 52 HB2 -0.08 0.16 -0.17 -0.04 2.09 1.96 3nk7B1 GLU 52 HB3 -0.11 -0.13 -0.13 -0.04 1.99 1.59 3nk7B1 GLU 52 HG2 -1.20 -0.02 -0.28 -0.04 2.34 0.80 3nk7B1 GLU 52 HG3 -0.35 0.20 -0.08 -0.04 2.34 2.08 3nk7B1 VAL 53 H -0.34 0.69 0.28 -0.55 8.24 8.33 3nk7B1 VAL 53 HA -0.27 0.11 1.20 -0.75 4.13 4.42 3nk7B1 VAL 53 HB -0.24 0.10 0.07 -0.04 2.12 2.01 3nk7B1 VAL 53 HG13 -0.21 -0.02 -0.22 -0.04 0.97 0.49 3nk7B1 VAL 53 HG23 -0.36 -0.02 -0.16 -0.04 0.95 0.37 3nk7B1 TYR 54 H -0.35 0.98 0.48 -0.55 8.29 8.85 3nk7B1 TYR 54 HA -0.20 0.43 1.29 -0.75 4.56 5.32 3nk7B1 TYR 54 HB2 -1.21 -0.05 -0.07 -0.04 3.06 1.68 3nk7B1 TYR 54 HB3 -0.25 0.03 -0.01 -0.04 2.98 2.71 3nk7B1 TYR 54 HD2 -0.28 0.03 -0.21 -0.04 7.15 6.65 3nk7B1 TYR 54 HE2 0.03 -0.04 -0.18 -0.04 6.85 6.62 3nk7B1 GLY 55 H 0.00 0.48 0.37 -0.55 8.43 8.74 3nk7B1 GLY 55 HA2 0.01 0.24 1.00 -0.51 4.01 4.75 3nk7B1 GLY 55 HA3 -0.00 0.00 0.31 -0.51 4.01 3.81 3nk7B1 SER 56 H 0.08 0.46 0.27 -0.55 8.46 8.72 3nk7B1 SER 56 HA 0.10 0.20 0.83 -0.75 4.49 4.87 3nk7B1 SER 56 HB2 0.07 -0.07 0.17 -0.04 3.95 4.08 3nk7B1 SER 56 HB3 0.07 0.01 -0.03 -0.04 3.93 3.94 3nk7B1 SER 57 H 0.05 0.46 0.04 -0.55 8.46 8.46 3nk7B1 SER 57 HA 0.02 0.08 0.53 -0.75 4.49 4.37 3nk7B1 SER 57 HB2 0.02 0.04 -0.00 -0.04 3.95 3.97 3nk7B1 SER 57 HB3 0.03 -0.02 -0.12 -0.04 3.93 3.78 3nk7B1 GLY 58 H 0.02 0.25 0.03 -0.55 8.43 8.18 3nk7B1 GLY 58 HA2 0.02 -0.03 0.37 -0.51 4.01 3.86 3nk7B1 GLY 58 HA3 0.02 0.02 0.35 -0.51 4.01 3.89 3nk7B1 THR 59 H 0.02 0.05 0.06 -0.55 8.28 7.86 3nk7B1 THR 59 HA 0.01 0.07 0.55 -0.75 4.39 4.26 3nk7B1 THR 59 HB 0.01 0.05 0.12 -0.04 4.32 4.45 3nk7B1 THR 59 HG23 0.01 -0.01 0.08 -0.04 1.22 1.25 3nk7B1 PRO 60 HA -0.00 0.14 0.43 -0.51 4.44 4.50 3nk7B1 PRO 60 HB2 -0.01 0.01 -0.10 -0.04 2.28 2.15 3nk7B1 PRO 60 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 3nk7B1 PRO 60 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 3nk7B1 PRO 60 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 3nk7B1 PRO 60 HD2 -0.00 0.05 0.18 -0.04 3.68 3.87 3nk7B1 PRO 60 HD3 0.00 0.08 0.30 -0.04 3.65 3.99 3nk7B1 LEU 61 H -0.01 0.17 0.09 -0.55 8.37 8.07 3nk7B1 LEU 61 HA -0.02 0.08 0.69 -0.75 4.35 4.34 3nk7B1 LEU 61 HB2 -0.03 0.03 0.06 -0.04 1.64 1.66 3nk7B1 LEU 61 HB3 -0.04 0.02 -0.07 -0.04 1.64 1.50 3nk7B1 LEU 61 HG -0.01 0.01 -0.06 -0.04 1.64 1.53 3nk7B1 LEU 61 HD13 -0.04 0.01 -0.17 -0.04 0.93 0.69 3nk7B1 LEU 61 HD23 -0.01 0.00 -0.25 -0.04 0.89 0.59 3nk7B1 ASP 62 H -0.02 0.11 0.15 -0.55 8.40 8.10 3nk7B1 ASP 62 HA -0.02 0.13 0.32 -0.75 4.63 4.31 3nk7B1 ASP 62 HB2 -0.02 0.07 0.16 -0.04 2.71 2.88 3nk7B1 ASP 62 HB3 -0.03 -0.02 0.17 -0.04 2.70 2.78 3nk7B1 PRO 63 HA -0.02 0.13 0.47 -0.51 4.44 4.51 3nk7B1 PRO 63 HB2 -0.02 -0.00 0.06 -0.04 2.28 2.28 3nk7B1 PRO 63 HB3 -0.02 0.08 0.09 -0.04 2.02 2.13 3nk7B1 PRO 63 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 3nk7B1 PRO 63 HG3 -0.01 0.11 0.09 -0.04 2.03 2.17 3nk7B1 PRO 63 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 3nk7B1 PRO 63 HD3 -0.01 0.21 0.07 -0.04 3.65 3.88 3nk7B1 ALA 64 H -0.02 0.11 -0.14 -0.55 8.40 7.80 3nk7B1 ALA 64 HA -0.02 0.13 0.44 -0.75 4.34 4.14 3nk7B1 ALA 64 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 3nk7B1 LEU 65 H -0.04 0.04 -0.35 -0.55 8.37 7.48 3nk7B1 LEU 65 HA -0.07 0.08 0.40 -0.75 4.35 4.01 3nk7B1 LEU 65 HB2 -0.06 -0.10 0.05 -0.04 1.64 1.49 3nk7B1 LEU 65 HB3 -0.06 0.22 0.06 -0.04 1.64 1.82 3nk7B1 LEU 65 HG -0.10 0.06 -0.27 -0.04 1.64 1.28 3nk7B1 LEU 65 HD13 -0.14 0.01 -0.07 -0.04 0.93 0.69 3nk7B1 LEU 65 HD23 -0.08 -0.03 -0.08 -0.04 0.89 0.66 3nk7B1 LEU 66 H -0.05 0.47 -0.08 -0.55 8.37 8.17 3nk7B1 LEU 66 HA -0.06 0.05 0.31 -0.75 4.35 3.89 3nk7B1 LEU 66 HB2 -0.03 0.03 0.13 -0.04 1.64 1.73 3nk7B1 LEU 66 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.57 3nk7B1 LEU 66 HG -0.04 0.11 -0.19 -0.04 1.64 1.49 3nk7B1 LEU 66 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 3nk7B1 LEU 66 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.70 3nk7B1 ASP 67 H -0.03 0.58 -0.20 -0.55 8.40 8.20 3nk7B1 ASP 67 HA -0.03 0.05 0.39 -0.75 4.63 4.29 3nk7B1 ASP 67 HB2 -0.02 -0.03 0.10 -0.04 2.71 2.71 3nk7B1 ASP 67 HB3 -0.03 0.06 0.13 -0.04 2.70 2.83 3nk7B1 LEU 68 H -0.04 0.47 -0.16 -0.55 8.37 8.08 3nk7B1 LEU 68 HA -0.03 0.01 0.42 -0.75 4.35 3.99 3nk7B1 LEU 68 HB2 -0.05 0.15 0.19 -0.04 1.64 1.89 3nk7B1 LEU 68 HB3 -0.07 0.02 0.08 -0.04 1.64 1.63 3nk7B1 LEU 68 HG -0.03 -0.02 0.02 -0.04 1.64 1.56 3nk7B1 LEU 68 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.80 3nk7B1 LEU 68 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.77 3nk7B1 CYS 69 H -0.07 0.68 -0.09 -0.55 8.50 8.47 3nk7B1 CYS 69 HA -0.08 -0.07 0.35 -0.75 4.58 4.03 3nk7B1 CYS 69 HB2 -0.08 0.05 0.11 -0.04 2.97 3.00 3nk7B1 CYS 69 HB3 -0.09 0.22 -0.06 -0.04 2.97 3.00 3nk7B1 ARG 70 H -0.05 0.56 -0.19 -0.55 8.46 8.24 3nk7B1 ARG 70 HA -0.03 -0.03 0.41 -0.75 4.34 3.94 3nk7B1 ARG 70 HB2 -0.03 -0.07 0.09 -0.04 1.90 1.85 3nk7B1 ARG 70 HB3 -0.03 0.00 0.23 -0.04 1.80 1.96 3nk7B1 ARG 70 HG2 -0.02 0.02 -0.18 -0.04 1.67 1.45 3nk7B1 ARG 70 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.60 3nk7B1 ARG 70 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.09 3nk7B1 ARG 70 HD3 -0.02 -0.06 -0.02 -0.04 3.22 3.08 3nk7B1 GLN 71 H -0.03 0.65 -0.03 -0.55 8.47 8.51 3nk7B1 GLN 71 HA -0.02 -0.10 0.44 -0.75 4.36 3.93 3nk7B1 GLN 71 HB2 -0.02 0.10 0.22 -0.04 2.15 2.40 3nk7B1 GLN 71 HB3 -0.01 -0.09 0.01 -0.04 2.02 1.88 3nk7B1 GLN 71 HG2 -0.01 -0.09 0.04 -0.04 2.40 2.30 3nk7B1 GLN 71 HG3 -0.02 0.16 0.08 -0.04 2.39 2.57 3nk7B1 GLN 71 HE21 -0.01 -0.06 -0.05 -0.04 6.97 6.81 3nk7B1 GLN 71 HE22 -0.02 -0.03 -0.07 -0.04 7.69 7.53 3nk7B1 ARG 72 H -0.03 0.50 -0.02 -0.55 8.46 8.36 3nk7B1 ARG 72 HA -0.01 -0.00 0.61 -0.75 4.34 4.18 3nk7B1 ARG 72 HB2 -0.02 0.00 0.08 -0.04 1.90 1.92 3nk7B1 ARG 72 HB3 -0.00 -0.11 0.13 -0.04 1.80 1.78 3nk7B1 ARG 72 HG2 -0.02 0.14 0.06 -0.04 1.67 1.81 3nk7B1 ARG 72 HG3 -0.01 -0.06 -0.02 -0.04 1.67 1.53 3nk7B1 ARG 72 HD2 0.01 0.00 0.00 -0.04 3.22 3.19 3nk7B1 ARG 72 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.18 3nk7B1 GLU 73 H -0.01 0.05 0.02 -0.55 8.60 8.11 3nk7B1 GLU 73 HA -0.02 0.35 0.92 -0.75 4.29 4.78 3nk7B1 GLU 73 HB2 -0.01 -0.06 0.17 -0.04 2.09 2.16 3nk7B1 GLU 73 HB3 -0.01 -0.06 0.19 -0.04 1.99 2.06 3nk7B1 GLU 73 HG2 -0.01 0.08 -0.20 -0.04 2.34 2.16 3nk7B1 GLU 73 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.23 3nk7B1 ILE 74 H -0.03 0.55 -0.39 -0.55 8.25 7.83 3nk7B1 ILE 74 HA -0.02 0.22 0.69 -0.75 4.18 4.31 3nk7B1 ILE 74 HB -0.08 -0.06 0.05 -0.04 1.89 1.76 3nk7B1 ILE 74 HG12 0.05 0.07 -0.06 -0.04 1.49 1.50 3nk7B1 ILE 74 HG13 -0.01 -0.07 -0.06 -0.04 1.21 1.03 3nk7B1 ILE 74 HG23 -0.06 0.04 -0.28 -0.04 0.93 0.58 3nk7B1 ILE 74 HD13 -0.04 -0.01 -0.05 -0.04 0.88 0.74 3nk7B1 PRO 75 HA -0.06 0.03 0.35 -0.51 4.44 4.25 3nk7B1 PRO 75 HB2 -0.10 -0.09 0.02 -0.04 2.28 2.07 3nk7B1 PRO 75 HB3 -0.05 -0.03 0.07 -0.04 2.02 1.97 3nk7B1 PRO 75 HG2 -0.03 0.06 0.17 -0.04 2.03 2.18 3nk7B1 PRO 75 HG3 -0.03 0.03 0.12 -0.04 2.03 2.11 3nk7B1 PRO 75 HD2 -0.04 0.16 0.22 -0.04 3.68 3.98 3nk7B1 PRO 75 HD3 -0.02 0.37 0.41 -0.04 3.65 4.37 3nk7B1 VAL 76 H -0.09 0.20 0.19 -0.55 8.24 8.00 3nk7B1 VAL 76 HA -0.22 0.27 0.99 -0.75 4.13 4.42 3nk7B1 VAL 76 HB -0.08 -0.02 0.11 -0.04 2.12 2.08 3nk7B1 VAL 76 HG13 -0.11 -0.02 -0.22 -0.04 0.97 0.58 3nk7B1 VAL 76 HG23 -0.12 0.05 -0.17 -0.04 0.95 0.66 3nk7B1 ARG 77 H -0.24 0.60 0.29 -0.55 8.46 8.55 3nk7B1 ARG 77 HA -0.03 0.24 0.85 -0.75 4.34 4.65 3nk7B1 ARG 77 HB2 0.03 -0.05 -0.04 -0.04 1.90 1.79 3nk7B1 ARG 77 HB3 0.08 -0.00 -0.01 -0.04 1.80 1.83 3nk7B1 ARG 77 HG2 -0.00 0.10 0.04 -0.04 1.67 1.77 3nk7B1 ARG 77 HG3 -0.03 -0.04 -0.30 -0.04 1.67 1.25 3nk7B1 ARG 77 HD2 0.05 -0.04 -0.21 -0.04 3.22 2.98 3nk7B1 ARG 77 HD3 0.02 -0.03 -0.12 -0.04 3.22 3.04 3nk7B1 LEU 78 H 0.02 0.50 0.20 -0.55 8.37 8.55 3nk7B1 LEU 78 HA 0.05 0.20 0.93 -0.75 4.35 4.77 3nk7B1 LEU 78 HB2 0.02 0.01 -0.05 -0.04 1.64 1.59 3nk7B1 LEU 78 HB3 0.03 -0.09 -0.18 -0.04 1.64 1.36 3nk7B1 LEU 78 HG 0.01 0.01 -0.27 -0.04 1.64 1.35 3nk7B1 LEU 78 HD13 -0.01 0.02 -0.23 -0.04 0.93 0.67 3nk7B1 LEU 78 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.72 3nk7B1 ILE 79 H 0.08 0.73 0.35 -0.55 8.25 8.86 3nk7B1 ILE 79 HA 0.06 0.16 0.97 -0.75 4.18 4.61 3nk7B1 ILE 79 HB 0.12 0.01 0.05 -0.04 1.89 2.03 3nk7B1 ILE 79 HG12 0.02 -0.02 -0.14 -0.04 1.49 1.32 3nk7B1 ILE 79 HG13 0.13 -0.05 -0.45 -0.04 1.21 0.81 3nk7B1 ILE 79 HG23 0.04 0.07 -0.07 -0.04 0.93 0.93 3nk7B1 ILE 79 HD13 -0.11 0.01 -0.17 -0.04 0.88 0.57 3nk7B1 ASP 80 H 0.04 0.58 0.09 -0.55 8.40 8.56 3nk7B1 ASP 80 HA 0.03 0.01 0.56 -0.75 4.63 4.48 3nk7B1 ASP 80 HB2 0.02 0.25 0.21 -0.04 2.71 3.15 3nk7B1 ASP 80 HB3 0.02 -0.08 0.10 -0.04 2.70 2.71 3nk7B1 VAL 81 H 0.04 0.22 0.29 -0.55 8.24 8.23 3nk7B1 VAL 81 HA 0.07 0.11 0.43 -0.75 4.13 3.99 3nk7B1 VAL 81 HB 0.04 0.00 0.04 -0.04 2.12 2.16 3nk7B1 VAL 81 HG13 0.04 0.09 0.12 -0.04 0.97 1.19 3nk7B1 VAL 81 HG23 0.03 -0.01 0.10 -0.04 0.95 1.03 3nk7B1 SER 82 H 0.03 0.06 -0.24 -0.55 8.46 7.76 3nk7B1 SER 82 HA 0.02 0.08 0.43 -0.75 4.49 4.27 3nk7B1 SER 82 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 3nk7B1 SER 82 HB3 0.02 -0.02 0.09 -0.04 3.93 3.98 3nk7B1 ILE 83 H 0.03 0.21 -0.33 -0.55 8.25 7.60 3nk7B1 ILE 83 HA -0.01 0.06 0.42 -0.75 4.18 3.90 3nk7B1 ILE 83 HB 0.01 0.09 -0.01 -0.04 1.89 1.94 3nk7B1 ILE 83 HG12 -0.00 -0.04 -0.08 -0.04 1.49 1.32 3nk7B1 ILE 83 HG13 0.01 -0.08 -0.00 -0.04 1.21 1.10 3nk7B1 ILE 83 HG23 -0.03 0.00 -0.09 -0.04 0.93 0.77 3nk7B1 ILE 83 HD13 0.00 0.00 -0.04 -0.04 0.88 0.80 3nk7B1 VAL 84 H 0.07 0.25 -0.15 -0.55 8.24 7.86 3nk7B1 VAL 84 HA 0.10 -0.02 0.28 -0.75 4.13 3.73 3nk7B1 VAL 84 HB 0.14 -0.02 0.07 -0.04 2.12 2.28 3nk7B1 VAL 84 HG13 0.41 -0.01 -0.12 -0.04 0.97 1.20 3nk7B1 VAL 84 HG23 0.20 0.01 -0.08 -0.04 0.95 1.04 3nk7B1 ASN 85 H 0.08 0.38 -0.29 -0.55 8.53 8.15 3nk7B1 ASN 85 HA 0.11 0.07 0.36 -0.75 4.76 4.54 3nk7B1 ASN 85 HB2 0.03 0.16 0.09 -0.04 2.88 3.13 3nk7B1 ASN 85 HB3 0.04 -0.08 0.16 -0.04 2.79 2.87 3nk7B1 ASN 85 HD21 0.03 -0.16 -0.15 -0.04 7.03 6.71 3nk7B1 ASN 85 HD22 0.03 -0.07 0.04 -0.04 7.74 7.70 3nk7B1 GLN 86 H 0.02 0.00 0.00 -0.55 8.47 7.95 3nk7B1 GLN 86 HA -0.00 -0.03 0.20 -0.75 4.36 3.77 3nk7B1 GLN 86 HB2 -0.03 -0.03 0.02 -0.04 2.15 2.06 3nk7B1 GLN 86 HB3 -0.01 -0.06 0.08 -0.04 2.02 1.98 3nk7B1 GLN 86 HG2 -0.01 0.14 -0.07 -0.04 2.40 2.41 3nk7B1 GLN 86 HG3 -0.05 0.15 -0.18 -0.04 2.39 2.27 3nk7B1 GLN 86 HE21 -0.02 -0.07 -0.04 -0.04 6.97 6.79 3nk7B1 GLN 86 HE22 -0.02 0.03 -0.06 -0.04 7.69 7.61 3nk7B1 LEU 87 H -0.10 -0.02 -0.01 -0.55 8.37 7.70 3nk7B1 LEU 87 HA -0.22 -0.17 0.36 -0.75 4.35 3.58 3nk7B1 LEU 87 HB2 -0.30 0.57 0.10 -0.04 1.64 1.96 3nk7B1 LEU 87 HB3 -0.89 -0.11 0.02 -0.04 1.64 0.62 3nk7B1 LEU 87 HG -0.17 0.06 0.00 -0.04 1.64 1.49 3nk7B1 LEU 87 HD13 -0.27 -0.05 -0.13 -0.04 0.93 0.44 3nk7B1 LEU 87 HD23 -0.25 -0.04 -0.06 -0.04 0.89 0.50 3nk7B1 PHE 88 H -0.40 0.46 0.01 -0.55 8.34 7.85 3nk7B1 PHE 88 HA -0.10 -0.20 0.63 -0.75 4.62 4.20 3nk7B1 PHE 88 HB2 -0.07 0.08 0.19 -0.04 3.15 3.31 3nk7B1 PHE 88 HB3 -0.08 -0.16 -0.12 -0.04 3.06 2.65 3nk7B1 PHE 88 HD2 -0.14 0.09 0.04 -0.04 7.28 7.23 3nk7B1 PHE 88 HE2 -0.34 -0.13 -0.06 -0.04 7.38 6.81 3nk7B1 PHE 88 HZ -2.11 -0.13 -0.14 -0.04 7.32 4.89 3nk7B1 LYS 89 H -0.00 0.02 0.14 -0.55 8.42 8.03 3nk7B1 LYS 89 HA 0.01 0.21 0.27 -0.75 4.32 4.06 3nk7B1 LYS 89 HB2 -0.03 0.12 0.16 -0.04 1.87 2.07 3nk7B1 LYS 89 HB3 -0.00 -0.36 0.25 -0.04 1.79 1.63 3nk7B1 LYS 89 HG2 -0.01 -0.03 -0.07 -0.04 1.46 1.31 3nk7B1 LYS 89 HG3 -0.03 0.07 -0.22 -0.04 1.46 1.23 3nk7B1 LYS 89 HD2 -0.02 0.01 0.00 -0.04 1.69 1.64 3nk7B1 LYS 89 HD3 -0.01 -0.06 -0.00 -0.04 1.68 1.57 3nk7B1 LYS 89 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 3nk7B1 LYS 89 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.86 3nk7B1 ALA 90 H 0.00 0.10 0.13 -0.55 8.40 8.09 3nk7B1 ALA 90 HA 0.01 0.04 0.22 -0.75 4.34 3.85 3nk7B1 ALA 90 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 3nk7B1 GLU 91 H 0.03 -0.06 -1.20 -0.55 8.60 6.82 3nk7B1 GLU 91 HA 0.01 0.19 0.89 -0.75 4.29 4.62 3nk7B1 GLU 91 HB2 0.02 -0.03 -0.07 -0.04 2.09 1.96 3nk7B1 GLU 91 HB3 0.01 -0.22 0.16 -0.04 1.99 1.90 3nk7B1 GLU 91 HG2 0.01 0.21 -0.03 -0.04 2.34 2.48 3nk7B1 GLU 91 HG3 0.01 -0.08 -0.39 -0.04 2.34 1.85 3nk7B1 ARG 92 H -0.00 -0.04 0.01 -0.55 8.46 7.88 3nk7B1 ARG 92 HA -0.02 0.07 -0.14 -0.75 4.34 3.50 3nk7B1 ARG 92 HB2 -0.05 -0.01 0.13 -0.04 1.90 1.92 3nk7B1 ARG 92 HB3 -0.03 -0.02 0.12 -0.04 1.80 1.83 3nk7B1 ARG 92 HG2 -0.05 0.02 0.01 -0.04 1.67 1.61 3nk7B1 ARG 92 HG3 -0.14 0.20 -0.03 -0.04 1.67 1.67 3nk7B1 ARG 92 HD2 -0.12 -0.01 -0.05 -0.04 3.22 3.00 3nk7B1 ARG 92 HD3 -0.06 0.02 0.05 -0.04 3.22 3.18 3nk7B1 LYS 93 H -0.14 -0.07 0.04 -0.55 8.42 7.69 3nk7B1 LYS 93 HA -0.18 0.43 1.04 -0.75 4.32 4.86 3nk7B1 LYS 93 HB2 -0.09 -0.16 0.08 -0.04 1.87 1.66 3nk7B1 LYS 93 HB3 -0.12 -0.01 0.01 -0.04 1.79 1.62 3nk7B1 LYS 93 HG2 -0.03 -0.09 -0.06 -0.04 1.46 1.24 3nk7B1 LYS 93 HG3 -0.03 0.13 0.00 -0.04 1.46 1.52 3nk7B1 LYS 93 HD2 -0.05 -0.39 -0.74 -0.04 1.69 0.48 3nk7B1 LYS 93 HD3 -0.02 -0.07 -0.17 -0.04 1.68 1.38 3nk7B1 LYS 93 HE2 -0.01 2.22 0.57 -0.04 2.99 5.73 3nk7B1 LYS 93 HE3 0.00 -0.20 -0.01 -0.04 2.99 2.74 3nk7B1 ALA 94 H -0.18 0.00 0.09 -0.55 8.40 7.77 3nk7B1 ALA 94 HA -0.15 -0.15 0.51 -0.75 4.34 3.79 3nk7B1 ALA 94 HB3 -0.68 0.14 0.22 -0.04 1.41 1.05 3nk7B1 LYS 95 H -0.01 -0.03 0.24 -0.55 8.42 8.06 3nk7B1 LYS 95 HA 0.08 0.25 0.76 -0.75 4.32 4.66 3nk7B1 LYS 95 HB2 0.01 -0.06 0.11 -0.04 1.87 1.89 3nk7B1 LYS 95 HB3 0.04 0.03 0.10 -0.04 1.79 1.92 3nk7B1 LYS 95 HG2 0.01 -0.00 0.03 -0.04 1.46 1.45 3nk7B1 LYS 95 HG3 0.01 0.12 -0.06 -0.04 1.46 1.49 3nk7B1 LYS 95 HD2 -0.05 -0.14 -0.15 -0.04 1.69 1.31 3nk7B1 LYS 95 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 3nk7B1 LYS 95 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 3nk7B1 LYS 95 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 3nk7B1 VAL 96 H 0.09 -0.07 0.24 -0.55 8.24 7.95 3nk7B1 VAL 96 HA 0.07 0.46 0.86 -0.75 4.13 4.77 3nk7B1 VAL 96 HB 0.03 -0.21 0.02 -0.04 2.12 1.92 3nk7B1 VAL 96 HG13 -0.05 0.03 -0.00 -0.04 0.97 0.91 3nk7B1 VAL 96 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.81 3nk7B1 PHE 97 H -0.17 0.79 0.36 -0.55 8.34 8.77 3nk7B1 PHE 97 HA 0.09 0.13 0.67 -0.75 4.62 4.75 3nk7B1 PHE 97 HB2 0.19 0.08 0.03 -0.04 3.15 3.41 3nk7B1 PHE 97 HB3 0.10 -0.02 -0.16 -0.04 3.06 2.94 3nk7B1 PHE 97 HD2 0.21 -0.04 -0.47 -0.04 7.28 6.94 3nk7B1 PHE 97 HE2 0.09 0.01 -0.25 -0.04 7.38 7.20 3nk7B1 PHE 97 HZ -0.11 -0.01 -0.18 -0.04 7.32 6.98 3nk7B1 GLY 98 H 0.39 0.59 0.40 -0.55 8.43 9.26 3nk7B1 GLY 98 HA2 0.12 0.15 1.10 -0.51 4.01 4.87 3nk7B1 GLY 98 HA3 0.26 0.03 0.35 -0.51 4.01 4.15 3nk7B1 ILE 99 H 0.31 0.65 0.41 -0.55 8.25 9.07 3nk7B1 ILE 99 HA 0.21 0.33 1.16 -0.75 4.18 5.12 3nk7B1 ILE 99 HB 0.29 -0.03 0.17 -0.04 1.89 2.28 3nk7B1 ILE 99 HG12 0.21 0.09 0.02 -0.04 1.49 1.76 3nk7B1 ILE 99 HG13 0.28 -0.05 -0.11 -0.04 1.21 1.30 3nk7B1 ILE 99 HG23 0.08 -0.02 -0.17 -0.04 0.93 0.78 3nk7B1 ILE 99 HD13 0.09 0.01 -0.17 -0.04 0.88 0.77 3nk7B1 ALA 100 H -0.04 0.69 0.33 -0.55 8.40 8.82 3nk7B1 ALA 100 HA -0.31 -0.01 0.99 -0.75 4.34 4.26 3nk7B1 ALA 100 HB3 -1.07 0.03 -0.26 -0.04 1.41 0.06 3nk7B1 ARG 101 H -0.22 0.62 0.28 -0.55 8.46 8.59 3nk7B1 ARG 101 HA -0.10 0.16 0.82 -0.75 4.34 4.46 3nk7B1 ARG 101 HB2 -0.09 -0.07 0.12 -0.04 1.90 1.83 3nk7B1 ARG 101 HB3 -0.14 -0.00 0.18 -0.04 1.80 1.80 3nk7B1 ARG 101 HG2 -0.09 -0.06 -0.07 -0.04 1.67 1.41 3nk7B1 ARG 101 HG3 -0.10 0.21 -0.06 -0.04 1.67 1.69 3nk7B1 ARG 101 HD2 -0.05 -0.05 0.01 -0.04 3.22 3.09 3nk7B1 ARG 101 HD3 -0.05 -0.04 0.03 -0.04 3.22 3.12 3nk7B1 VAL 102 H -0.10 0.56 0.12 -0.55 8.24 8.27 3nk7B1 VAL 102 HA -0.29 0.05 0.42 -0.75 4.13 3.56 3nk7B1 VAL 102 HB -0.06 -0.02 0.08 -0.04 2.12 2.07 3nk7B1 VAL 102 HG13 -0.03 0.05 -0.12 -0.04 0.97 0.83 3nk7B1 VAL 102 HG23 -0.02 -0.00 -0.27 -0.04 0.95 0.62 3nk7B1 PRO 103 HA -0.14 0.02 0.47 -0.51 4.44 4.28 3nk7B1 PRO 103 HB2 -0.12 0.03 -0.10 -0.04 2.28 2.05 3nk7B1 PRO 103 HB3 -0.13 0.08 0.06 -0.04 2.02 1.98 3nk7B1 PRO 103 HG2 -0.77 0.02 0.02 -0.04 2.03 1.26 3nk7B1 PRO 103 HG3 -0.43 0.08 0.03 -0.04 2.03 1.67 3nk7B1 PRO 103 HD2 -0.86 -0.03 0.12 -0.04 3.68 2.87 3nk7B1 PRO 103 HD3 -0.75 0.19 0.19 -0.04 3.65 3.25 3nk7B1 ARG 104 H -0.06 0.08 0.13 -0.55 8.46 8.06 3nk7B1 ARG 104 HA -0.02 0.03 0.52 -0.75 4.34 4.12 3nk7B1 ARG 104 HB2 -0.02 -0.02 0.13 -0.04 1.90 1.94 3nk7B1 ARG 104 HB3 -0.02 -0.01 0.08 -0.04 1.80 1.80 3nk7B1 ARG 104 HG2 -0.00 0.23 -0.31 -0.04 1.67 1.54 3nk7B1 ARG 104 HG3 -0.01 -0.06 0.03 -0.04 1.67 1.59 3nk7B1 ARG 104 HD2 -0.00 -0.00 -0.07 -0.04 3.22 3.11 3nk7B1 ARG 104 HD3 -0.00 -0.04 -0.04 -0.04 3.22 3.09 3nk7B1 PRO 105 HA 0.05 0.00 0.50 -0.51 4.44 4.48 3nk7B1 PRO 105 HB2 0.01 -0.02 0.08 -0.04 2.28 2.31 3nk7B1 PRO 105 HB3 0.03 -0.05 0.15 -0.04 2.02 2.11 3nk7B1 PRO 105 HG2 0.01 -0.03 0.11 -0.04 2.03 2.08 3nk7B1 PRO 105 HG3 0.03 0.01 0.13 -0.04 2.03 2.16 3nk7B1 PRO 105 HD2 -0.00 0.03 0.21 -0.04 3.68 3.88 3nk7B1 PRO 105 HD3 -0.00 0.23 0.24 -0.04 3.65 4.08 3nk7B1 ALA 106 H 0.05 0.13 0.21 -0.55 8.40 8.24 3nk7B1 ALA 106 HA 0.01 0.06 0.57 -0.75 4.34 4.23 3nk7B1 ALA 106 HB3 0.03 0.06 0.04 -0.04 1.41 1.51 3nk7B1 ARG 107 H -0.01 0.14 0.14 -0.55 8.46 8.18 3nk7B1 ARG 107 HA -0.05 0.25 0.72 -0.75 4.34 4.50 3nk7B1 ARG 107 HB2 -0.06 -0.20 0.14 -0.04 1.90 1.73 3nk7B1 ARG 107 HB3 -0.03 0.14 0.04 -0.04 1.80 1.91 3nk7B1 ARG 107 HG2 -0.01 -0.07 0.04 -0.04 1.67 1.58 3nk7B1 ARG 107 HG3 -0.01 -0.03 -0.02 -0.04 1.67 1.56 3nk7B1 ARG 107 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 3nk7B1 ARG 107 HD3 -0.01 0.18 -0.16 -0.04 3.22 3.19 3nk7B1 LEU 108 H -0.17 0.18 0.10 -0.55 8.37 7.93 3nk7B1 LEU 108 HA -0.37 0.11 0.08 -0.75 4.35 3.42 3nk7B1 LEU 108 HB2 -0.47 -0.02 0.07 -0.04 1.64 1.18 3nk7B1 LEU 108 HB3 -2.05 0.09 -0.08 -0.04 1.64 -0.44 3nk7B1 LEU 108 HG -0.58 0.03 -0.08 -0.04 1.64 0.96 3nk7B1 LEU 108 HD13 -0.17 -0.01 -0.02 -0.04 0.93 0.69 3nk7B1 LEU 108 HD23 -0.25 -0.01 -0.08 -0.04 0.89 0.51 3nk7B1 ALA 109 H -0.08 0.03 -0.20 -0.55 8.40 7.60 3nk7B1 ALA 109 HA 0.14 0.10 0.28 -0.75 4.34 4.11 3nk7B1 ALA 109 HB3 0.04 0.02 0.01 -0.04 1.41 1.43 3nk7B1 ASP 110 H -0.01 0.13 -0.32 -0.55 8.40 7.65 3nk7B1 ASP 110 HA 0.03 0.06 0.41 -0.75 4.63 4.38 3nk7B1 ASP 110 HB2 0.01 0.09 0.04 -0.04 2.71 2.80 3nk7B1 ASP 110 HB3 0.02 0.10 0.05 -0.04 2.70 2.84 3nk7B1 ILE 111 H 0.00 0.29 -0.26 -0.55 8.25 7.73 3nk7B1 ILE 111 HA 0.06 0.22 0.39 -0.75 4.18 4.09 3nk7B1 ILE 111 HB 0.07 0.06 0.02 -0.04 1.89 1.99 3nk7B1 ILE 111 HG12 0.03 0.15 -0.15 -0.04 1.49 1.47 3nk7B1 ILE 111 HG13 -0.02 -0.02 -0.14 -0.04 1.21 0.98 3nk7B1 ILE 111 HG23 0.12 -0.00 -0.34 -0.04 0.93 0.66 3nk7B1 ILE 111 HD13 -0.02 -0.04 -0.32 -0.04 0.88 0.45 3nk7B1 ALA 112 H 0.18 0.29 -0.16 -0.55 8.40 8.17 3nk7B1 ALA 112 HA 0.15 0.06 0.22 -0.75 4.34 4.01 3nk7B1 ALA 112 HB3 0.25 -0.00 0.02 -0.04 1.41 1.64 3nk7B1 GLU 113 H 0.08 0.30 -0.32 -0.55 8.60 8.12 3nk7B1 GLU 113 HA 0.05 -0.00 0.36 -0.75 4.29 3.95 3nk7B1 GLU 113 HB2 0.05 0.09 0.13 -0.04 2.09 2.32 3nk7B1 GLU 113 HB3 0.04 -0.02 -0.02 -0.04 1.99 1.95 3nk7B1 GLU 113 HG2 0.06 0.10 0.02 -0.04 2.34 2.48 3nk7B1 GLU 113 HG3 0.04 -0.11 -0.08 -0.04 2.34 2.14 3nk7B1 ARG 114 H 0.06 0.33 -0.21 -0.55 8.46 8.08 3nk7B1 ARG 114 HA 0.04 -0.05 0.32 -0.75 4.34 3.90 3nk7B1 ARG 114 HB2 0.05 0.03 0.22 -0.04 1.90 2.15 3nk7B1 ARG 114 HB3 0.05 0.12 0.14 -0.04 1.80 2.07 3nk7B1 ARG 114 HG2 0.05 0.08 0.08 -0.04 1.67 1.83 3nk7B1 ARG 114 HG3 0.04 -0.10 0.13 -0.04 1.67 1.69 3nk7B1 ARG 114 HD2 0.05 -0.14 0.10 -0.04 3.22 3.18 3nk7B1 ARG 114 HD3 0.05 0.28 0.20 -0.04 3.22 3.70 3nk7B1 GLY 115 H 0.05 0.13 -0.58 -0.55 8.43 7.49 3nk7B1 GLY 115 HA2 0.04 -0.04 0.33 -0.51 4.01 3.84 3nk7B1 GLY 115 HA3 0.03 0.05 0.59 -0.51 4.01 4.17 3nk7B1 GLY 116 H 0.03 -0.01 0.14 -0.55 8.43 8.04 3nk7B1 GLY 116 HA2 0.02 -0.04 0.35 -0.51 4.01 3.84 3nk7B1 GLY 116 HA3 0.03 0.29 0.63 -0.51 4.01 4.46 3nk7B1 ASP 117 H 0.01 0.16 0.16 -0.55 8.40 8.19 3nk7B1 ASP 117 HA 0.02 0.09 0.32 -0.75 4.63 4.31 3nk7B1 ASP 117 HB2 0.01 0.00 0.07 -0.04 2.71 2.75 3nk7B1 ASP 117 HB3 0.03 0.00 -0.01 -0.04 2.70 2.68 3nk7B1 VAL 118 H 0.04 0.59 0.42 -0.55 8.24 8.74 3nk7B1 VAL 118 HA 0.07 0.25 0.97 -0.75 4.13 4.67 3nk7B1 VAL 118 HB 0.09 -0.14 0.08 -0.04 2.12 2.11 3nk7B1 VAL 118 HG13 0.14 -0.01 -0.29 -0.04 0.97 0.77 3nk7B1 VAL 118 HG23 0.12 0.04 -0.20 -0.04 0.95 0.87 3nk7B1 VAL 119 H 0.06 0.73 0.35 -0.55 8.24 8.83 3nk7B1 VAL 119 HA 0.17 0.13 0.89 -0.75 4.13 4.57 3nk7B1 VAL 119 HB 0.03 0.06 0.17 -0.04 2.12 2.35 3nk7B1 VAL 119 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.74 3nk7B1 VAL 119 HG23 0.05 0.01 -0.07 -0.04 0.95 0.90 3nk7B1 VAL 120 H 0.13 0.82 0.38 -0.55 8.24 9.02 3nk7B1 VAL 120 HA 0.04 0.22 1.04 -0.75 4.13 4.67 3nk7B1 VAL 120 HB -0.15 -0.04 0.03 -0.04 2.12 1.91 3nk7B1 VAL 120 HG13 -0.12 -0.03 -0.20 -0.04 0.97 0.57 3nk7B1 VAL 120 HG23 0.07 0.02 -0.27 -0.04 0.95 0.73 3nk7B1 LEU 121 H 0.03 0.61 0.30 -0.55 8.37 8.76 3nk7B1 LEU 121 HA 0.07 0.23 1.04 -0.75 4.35 4.94 3nk7B1 LEU 121 HB2 0.01 -0.05 0.17 -0.04 1.64 1.73 3nk7B1 LEU 121 HB3 0.01 -0.08 0.01 -0.04 1.64 1.54 3nk7B1 LEU 121 HG -0.00 0.08 -0.12 -0.04 1.64 1.55 3nk7B1 LEU 121 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.73 3nk7B1 LEU 121 HD23 -0.04 0.03 -0.20 -0.04 0.89 0.64 3nk7B1 ASP 122 H 0.01 0.82 0.22 -0.55 8.40 8.89 3nk7B1 ASP 122 HA 0.08 0.10 0.84 -0.75 4.63 4.90 3nk7B1 ASP 122 HB2 -0.27 0.02 -0.10 -0.04 2.71 2.32 3nk7B1 ASP 122 HB3 -0.04 0.06 0.10 -0.04 2.70 2.78 3nk7B1 GLY 123 H 0.06 0.72 0.13 -0.55 8.43 8.78 3nk7B1 GLY 123 HA2 0.04 0.19 0.34 -0.51 4.01 4.07 3nk7B1 GLY 123 HA3 0.04 0.05 0.46 -0.51 4.01 4.05 3nk7B1 VAL 124 H 0.03 0.10 -0.40 -0.55 8.24 7.41 3nk7B1 VAL 124 HA 0.01 0.00 0.76 -0.75 4.13 4.15 3nk7B1 VAL 124 HB 0.00 0.03 -0.03 -0.04 2.12 2.08 3nk7B1 VAL 124 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 3nk7B1 VAL 124 HG23 0.02 0.00 -0.28 -0.04 0.95 0.65 3nk7B1 LYS 125 H 0.01 -0.07 0.22 -0.55 8.42 8.03 3nk7B1 LYS 125 HA 0.01 0.38 0.71 -0.75 4.32 4.66 3nk7B1 LYS 125 HB2 0.01 -0.08 0.06 -0.04 1.87 1.81 3nk7B1 LYS 125 HB3 0.01 0.01 -0.04 -0.04 1.79 1.73 3nk7B1 LYS 125 HG2 0.01 0.01 -0.30 -0.04 1.46 1.15 3nk7B1 LYS 125 HG3 0.02 0.04 -0.43 -0.04 1.46 1.04 3nk7B1 LYS 125 HD2 0.01 -0.01 0.02 -0.04 1.69 1.68 3nk7B1 LYS 125 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.58 3nk7B1 LYS 125 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.93 3nk7B1 LYS 125 HE3 0.01 -0.05 -0.07 -0.04 2.99 2.84 3nk7B1 ILE 126 H -0.00 -0.06 0.15 -0.55 8.25 7.79 3nk7B1 ILE 126 HA -0.00 0.13 0.54 -0.75 4.18 4.10 3nk7B1 ILE 126 HB -0.01 -0.08 0.22 -0.04 1.89 1.98 3nk7B1 ILE 126 HG12 0.00 0.11 0.07 -0.04 1.49 1.63 3nk7B1 ILE 126 HG13 0.00 -0.07 0.16 -0.04 1.21 1.26 3nk7B1 ILE 126 HG23 -0.01 -0.03 0.02 -0.04 0.93 0.88 3nk7B1 ILE 126 HD13 -0.00 0.03 0.07 -0.04 0.88 0.93 3nk7B1 VAL 127 H -0.00 0.22 0.25 -0.55 8.24 8.16 3nk7B1 VAL 127 HA -0.01 0.12 0.14 -0.75 4.13 3.62 3nk7B1 VAL 127 HB -0.00 0.01 -0.11 -0.04 2.12 1.97 3nk7B1 VAL 127 HG13 0.00 0.04 0.03 -0.04 0.97 1.00 3nk7B1 VAL 127 HG23 0.00 0.01 -0.01 -0.04 0.95 0.90 3nk7B1 GLY 128 H -0.01 0.09 -0.09 -0.55 8.43 7.87 3nk7B1 GLY 128 HA2 -0.01 0.16 0.54 -0.51 4.01 4.19 3nk7B1 GLY 128 HA3 -0.01 0.07 0.25 -0.51 4.01 3.81 3nk7B1 ASN 129 H -0.02 0.11 -0.30 -0.55 8.53 7.77 3nk7B1 ASN 129 HA -0.04 0.06 0.45 -0.75 4.76 4.49 3nk7B1 ASN 129 HB2 -0.02 0.16 0.09 -0.04 2.88 3.07 3nk7B1 ASN 129 HB3 -0.04 -0.03 -0.06 -0.04 2.79 2.62 3nk7B1 ASN 129 HD21 -0.01 0.04 0.07 -0.04 7.03 7.09 3nk7B1 ASN 129 HD22 -0.01 -0.02 0.08 -0.04 7.74 7.75 3nk7B1 ILE 130 H -0.02 0.45 -0.11 -0.55 8.25 8.02 3nk7B1 ILE 130 HA -0.04 0.02 0.32 -0.75 4.18 3.72 3nk7B1 ILE 130 HB -0.02 0.03 0.02 -0.04 1.89 1.87 3nk7B1 ILE 130 HG12 -0.02 -0.03 -0.14 -0.04 1.49 1.26 3nk7B1 ILE 130 HG13 -0.01 -0.01 -0.29 -0.04 1.21 0.86 3nk7B1 ILE 130 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.68 3nk7B1 ILE 130 HD13 -0.00 0.07 -0.13 -0.04 0.88 0.78 3nk7B1 GLY 131 H -0.02 0.71 -0.25 -0.55 8.43 8.32 3nk7B1 GLY 131 HA2 -0.03 0.01 0.14 -0.51 4.01 3.63 3nk7B1 GLY 131 HA3 -0.02 0.04 -0.06 -0.51 4.01 3.46 3nk7B1 ALA 132 H -0.04 0.33 -0.32 -0.55 8.40 7.83 3nk7B1 ALA 132 HA -0.05 0.11 0.47 -0.75 4.34 4.12 3nk7B1 ALA 132 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.42 3nk7B1 ILE 133 H -0.07 0.50 -0.24 -0.55 8.25 7.89 3nk7B1 ILE 133 HA -0.11 -0.00 0.40 -0.75 4.18 3.71 3nk7B1 ILE 133 HB -0.09 0.10 0.09 -0.04 1.89 1.96 3nk7B1 ILE 133 HG12 -0.21 -0.00 -0.02 -0.04 1.49 1.22 3nk7B1 ILE 133 HG13 -0.12 -0.04 0.00 -0.04 1.21 1.02 3nk7B1 ILE 133 HG23 -0.14 -0.00 -0.18 -0.04 0.93 0.57 3nk7B1 ILE 133 HD13 -0.14 -0.05 -0.26 -0.04 0.88 0.39 3nk7B1 VAL 134 H -0.05 0.48 -0.24 -0.55 8.24 7.88 3nk7B1 VAL 134 HA -0.03 0.04 0.27 -0.75 4.13 3.65 3nk7B1 VAL 134 HB -0.02 0.13 0.07 -0.04 2.12 2.25 3nk7B1 VAL 134 HG13 0.02 -0.01 -0.36 -0.04 0.97 0.58 3nk7B1 VAL 134 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 3nk7B1 ARG 135 H -0.09 0.34 -0.30 -0.55 8.46 7.86 3nk7B1 ARG 135 HA -0.34 0.09 0.35 -0.75 4.34 3.68 3nk7B1 ARG 135 HB2 -0.14 0.08 0.16 -0.04 1.90 1.96 3nk7B1 ARG 135 HB3 -0.28 -0.04 -0.05 -0.04 1.80 1.39 3nk7B1 ARG 135 HG2 -0.57 0.01 0.01 -0.04 1.67 1.09 3nk7B1 ARG 135 HG3 -0.08 0.06 0.06 -0.04 1.67 1.68 3nk7B1 ARG 135 HD2 0.02 0.01 -0.17 -0.04 3.22 3.04 3nk7B1 ARG 135 HD3 -0.06 -0.04 -0.03 -0.04 3.22 3.05 3nk7B1 THR 136 H -0.10 0.53 -0.08 -0.55 8.28 8.08 3nk7B1 THR 136 HA -0.07 0.02 0.40 -0.75 4.39 3.98 3nk7B1 THR 136 HB -0.09 0.02 0.09 -0.04 4.32 4.29 3nk7B1 THR 136 HG23 -0.06 -0.02 -0.24 -0.04 1.22 0.86 3nk7B1 SER 137 H -0.06 0.61 -0.32 -0.55 8.46 8.14 3nk7B1 SER 137 HA -0.02 -0.04 0.19 -0.75 4.49 3.86 3nk7B1 SER 137 HB2 -0.02 0.12 0.00 -0.04 3.95 4.01 3nk7B1 SER 137 HB3 -0.00 -0.01 -0.15 -0.04 3.93 3.73 3nk7B1 LEU 138 H -0.03 0.45 -0.23 -0.55 8.37 8.01 3nk7B1 LEU 138 HA 0.05 0.18 0.48 -0.75 4.35 4.31 3nk7B1 LEU 138 HB2 0.07 0.01 0.01 -0.04 1.64 1.69 3nk7B1 LEU 138 HB3 -0.06 -0.01 0.13 -0.04 1.64 1.66 3nk7B1 LEU 138 HG 0.08 0.00 -0.41 -0.04 1.64 1.27 3nk7B1 LEU 138 HD13 0.11 0.02 -0.11 -0.04 0.93 0.91 3nk7B1 LEU 138 HD23 0.28 -0.03 -0.06 -0.04 0.89 1.03 3nk7B1 ALA 139 H -0.05 0.52 -0.11 -0.55 8.40 8.22 3nk7B1 ALA 139 HA 0.05 0.03 0.25 -0.75 4.34 3.92 3nk7B1 ALA 139 HB3 -0.03 -0.02 0.07 -0.04 1.41 1.38 3nk7B1 LEU 140 H 0.04 0.36 -0.42 -0.55 8.37 7.81 3nk7B1 LEU 140 HA 0.17 0.14 0.71 -0.75 4.35 4.61 3nk7B1 LEU 140 HB2 -0.02 0.03 -0.03 -0.04 1.64 1.58 3nk7B1 LEU 140 HB3 -0.09 -0.03 -0.02 -0.04 1.64 1.45 3nk7B1 LEU 140 HG 0.02 0.03 -0.09 -0.04 1.64 1.57 3nk7B1 LEU 140 HD13 0.01 -0.05 -0.11 -0.04 0.93 0.74 3nk7B1 LEU 140 HD23 0.10 0.02 -0.10 -0.04 0.89 0.87 3nk7B1 GLY 141 H 0.13 0.48 -0.39 -0.55 8.43 8.11 3nk7B1 GLY 141 HA2 0.19 0.11 0.20 -0.51 4.01 4.00 3nk7B1 GLY 141 HA3 0.15 0.00 0.27 -0.51 4.01 3.92 3nk7B1 ALA 142 H 0.03 0.25 -0.09 -0.55 8.40 8.05 3nk7B1 ALA 142 HA 0.02 -0.08 0.44 -0.75 4.34 3.97 3nk7B1 ALA 142 HB3 0.02 -0.04 0.00 -0.04 1.41 1.36 3nk7B1 ALA 143 H 0.04 0.42 0.14 -0.55 8.40 8.46 3nk7B1 ALA 143 HA 0.05 0.18 0.54 -0.75 4.34 4.35 3nk7B1 ALA 143 HB3 0.06 0.02 -0.18 -0.04 1.41 1.27 3nk7B1 GLY 144 H 0.05 0.18 0.00 -0.55 8.43 8.11 3nk7B1 GLY 144 HA2 0.04 0.12 0.36 -0.51 4.01 4.01 3nk7B1 GLY 144 HA3 0.04 0.05 0.19 -0.51 4.01 3.78 3nk7B1 ILE 145 H 0.02 0.63 0.28 -0.55 8.25 8.63 3nk7B1 ILE 145 HA 0.04 0.29 1.06 -0.75 4.18 4.81 3nk7B1 ILE 145 HB 0.01 -0.03 0.06 -0.04 1.89 1.88 3nk7B1 ILE 145 HG12 -0.01 -0.04 -0.15 -0.04 1.49 1.25 3nk7B1 ILE 145 HG13 0.01 0.03 -0.56 -0.04 1.21 0.65 3nk7B1 ILE 145 HG23 0.00 -0.04 -0.27 -0.04 0.93 0.57 3nk7B1 ILE 145 HD13 -0.01 0.01 -0.19 -0.04 0.88 0.65 3nk7B1 VAL 146 H 0.05 0.75 0.37 -0.55 8.24 8.85 3nk7B1 VAL 146 HA 0.01 0.24 0.97 -0.75 4.13 4.60 3nk7B1 VAL 146 HB 0.08 -0.06 0.11 -0.04 2.12 2.21 3nk7B1 VAL 146 HG13 0.06 -0.02 -0.21 -0.04 0.97 0.75 3nk7B1 VAL 146 HG23 0.04 0.02 -0.16 -0.04 0.95 0.81 3nk7B1 LEU 147 H 0.02 0.90 0.32 -0.55 8.37 9.07 3nk7B1 LEU 147 HA 0.03 0.15 1.08 -0.75 4.35 4.86 3nk7B1 LEU 147 HB2 0.02 -0.05 0.04 -0.04 1.64 1.60 3nk7B1 LEU 147 HB3 0.02 -0.04 -0.04 -0.04 1.64 1.53 3nk7B1 LEU 147 HG 0.01 0.04 -0.32 -0.04 1.64 1.33 3nk7B1 LEU 147 HD13 -0.00 -0.00 -0.17 -0.04 0.93 0.72 3nk7B1 LEU 147 HD23 -0.00 0.03 -0.12 -0.04 0.89 0.75 3nk7B1 VAL 148 H 0.06 0.68 0.31 -0.55 8.24 8.74 3nk7B1 VAL 148 HA 0.07 0.34 1.03 -0.75 4.13 4.81 3nk7B1 VAL 148 HB 0.17 0.11 0.20 -0.04 2.12 2.56 3nk7B1 VAL 148 HG13 0.17 -0.05 -0.04 -0.04 0.97 1.01 3nk7B1 VAL 148 HG23 0.22 0.03 -0.31 -0.04 0.95 0.85 3nk7B1 ASP 149 H 0.05 0.23 0.21 -0.55 8.40 8.34 3nk7B1 ASP 149 HA 0.03 0.03 0.37 -0.75 4.63 4.31 3nk7B1 ASP 149 HB2 0.07 -0.05 -0.52 -0.04 2.71 2.17 3nk7B1 ASP 149 HB3 0.04 0.03 0.27 -0.04 2.70 3.00 3nk7B1 SER 150 H 0.03 0.07 -0.20 -0.55 8.46 7.81 3nk7B1 SER 150 HA 0.02 0.32 0.20 -0.75 4.49 4.27 3nk7B1 SER 150 HB2 0.01 0.08 -0.02 -0.04 3.95 3.98 3nk7B1 SER 150 HB3 0.02 -0.04 -0.20 -0.04 3.93 3.67 3nk7B1 ASP 151 H 0.02 -0.01 -0.19 -0.55 8.40 7.67 3nk7B1 ASP 151 HA 0.01 0.01 0.22 -0.75 4.63 4.12 3nk7B1 ASP 151 HB2 0.01 0.21 -0.14 -0.04 2.71 2.75 3nk7B1 ASP 151 HB3 0.01 -0.01 0.21 -0.04 2.70 2.87 3nk7B1 LEU 152 H 0.01 0.02 -0.27 -0.55 8.37 7.58 3nk7B1 LEU 152 HA 0.01 0.16 0.80 -0.75 4.35 4.57 3nk7B1 LEU 152 HB2 0.01 -0.04 -0.15 -0.04 1.64 1.42 3nk7B1 LEU 152 HB3 0.01 0.04 -0.04 -0.04 1.64 1.62 3nk7B1 LEU 152 HG 0.01 0.17 -0.33 -0.04 1.64 1.45 3nk7B1 LEU 152 HD13 0.00 -0.00 -0.11 -0.04 0.93 0.78 3nk7B1 LEU 152 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 3nk7B1 ALA 153 H 0.02 0.09 0.15 -0.55 8.40 8.12 3nk7B1 ALA 153 HA 0.01 0.17 0.73 -0.75 4.34 4.49 3nk7B1 ALA 153 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 3nk7B1 THR 154 H 0.03 0.04 0.14 -0.55 8.28 7.93 3nk7B1 THR 154 HA 0.03 0.28 0.88 -0.75 4.39 4.83 3nk7B1 THR 154 HB 0.04 0.13 -0.11 -0.04 4.32 4.34 3nk7B1 THR 154 HG23 0.05 -0.06 -0.05 -0.04 1.22 1.12 3nk7B1 ILE 155 H 0.04 0.28 0.13 -0.55 8.25 8.15 3nk7B1 ILE 155 HA 0.00 0.05 0.57 -0.75 4.18 4.04 3nk7B1 ILE 155 HB -0.03 0.05 0.05 -0.04 1.89 1.92 3nk7B1 ILE 155 HG12 0.08 0.02 0.12 -0.04 1.49 1.67 3nk7B1 ILE 155 HG13 0.14 -0.07 -0.07 -0.04 1.21 1.17 3nk7B1 ILE 155 HG23 0.02 0.04 -0.10 -0.04 0.93 0.84 3nk7B1 ILE 155 HD13 0.10 0.04 -0.04 -0.04 0.88 0.94 3nk7B1 ALA 156 H 0.10 0.06 -0.22 -0.55 8.40 7.79 3nk7B1 ALA 156 HA 0.12 0.15 0.36 -0.75 4.34 4.22 3nk7B1 ALA 156 HB3 0.19 0.03 -0.00 -0.04 1.41 1.59 3nk7B1 ASP 157 H 0.04 0.27 -0.70 -0.55 8.40 7.46 3nk7B1 ASP 157 HA 0.06 0.02 0.34 -0.75 4.63 4.29 3nk7B1 ASP 157 HB2 0.03 0.01 0.19 -0.04 2.71 2.91 3nk7B1 ASP 157 HB3 0.02 0.01 0.09 -0.04 2.70 2.78 3nk7B1 ARG 158 H 0.05 0.12 0.23 -0.55 8.46 8.31 3nk7B1 ARG 158 HA 0.04 0.23 0.43 -0.75 4.34 4.29 3nk7B1 ARG 158 HB2 0.02 -0.06 0.16 -0.04 1.90 1.97 3nk7B1 ARG 158 HB3 0.03 0.03 0.11 -0.04 1.80 1.92 3nk7B1 ARG 158 HG2 0.04 0.15 0.15 -0.04 1.67 1.98 3nk7B1 ARG 158 HG3 0.03 -0.05 0.16 -0.04 1.67 1.77 3nk7B1 ARG 158 HD2 -0.03 0.10 0.13 -0.04 3.22 3.39 3nk7B1 ARG 158 HD3 -0.06 -0.06 0.09 -0.04 3.22 3.15 3nk7B1 ARG 159 H 0.03 0.07 -0.08 -0.55 8.46 7.93 3nk7B1 ARG 159 HA 0.01 0.11 0.54 -0.75 4.34 4.25 3nk7B1 ARG 159 HB2 0.02 -0.01 0.07 -0.04 1.90 1.93 3nk7B1 ARG 159 HB3 0.01 -0.02 0.03 -0.04 1.80 1.79 3nk7B1 ARG 159 HG2 0.02 0.05 0.05 -0.04 1.67 1.75 3nk7B1 ARG 159 HG3 0.03 -0.04 0.09 -0.04 1.67 1.71 3nk7B1 ARG 159 HD2 0.02 -0.03 0.04 -0.04 3.22 3.21 3nk7B1 ARG 159 HD3 0.03 0.06 0.04 -0.04 3.22 3.31 3nk7B1 LEU 160 H 0.00 0.15 -0.25 -0.55 8.37 7.73 3nk7B1 LEU 160 HA -0.02 0.00 0.44 -0.75 4.35 4.02 3nk7B1 LEU 160 HB2 -0.01 -0.10 0.04 -0.04 1.64 1.53 3nk7B1 LEU 160 HB3 -0.03 0.27 0.04 -0.04 1.64 1.88 3nk7B1 LEU 160 HG -0.07 0.04 -0.18 -0.04 1.64 1.38 3nk7B1 LEU 160 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.73 3nk7B1 LEU 160 HD23 -0.04 0.06 -0.02 -0.04 0.89 0.86 3nk7B1 LEU 161 H -0.02 0.55 -0.16 -0.55 8.37 8.20 3nk7B1 LEU 161 HA -0.09 -0.01 0.39 -0.75 4.35 3.88 3nk7B1 LEU 161 HB2 0.02 0.04 0.20 -0.04 1.64 1.87 3nk7B1 LEU 161 HB3 0.04 -0.04 0.01 -0.04 1.64 1.61 3nk7B1 LEU 161 HG -0.01 0.13 -0.07 -0.04 1.64 1.65 3nk7B1 LEU 161 HD13 0.13 -0.01 -0.01 -0.04 0.93 1.01 3nk7B1 LEU 161 HD23 0.01 -0.04 -0.02 -0.04 0.89 0.80 3nk7B1 ARG 162 H 0.01 0.40 -0.28 -0.55 8.46 8.04 3nk7B1 ARG 162 HA 0.02 0.07 0.51 -0.75 4.34 4.19 3nk7B1 ARG 162 HB2 0.01 0.06 0.21 -0.04 1.90 2.13 3nk7B1 ARG 162 HB3 0.01 -0.04 0.03 -0.04 1.80 1.75 3nk7B1 ARG 162 HG2 0.02 -0.04 0.03 -0.04 1.67 1.65 3nk7B1 ARG 162 HG3 0.02 0.23 0.11 -0.04 1.67 1.99 3nk7B1 ARG 162 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.14 3nk7B1 ARG 162 HD3 0.00 0.00 -0.01 -0.04 3.22 3.18 3nk7B1 ALA 163 H 0.00 0.64 0.07 -0.55 8.40 8.57 3nk7B1 ALA 163 HA 0.00 0.01 0.39 -0.75 4.34 3.99 3nk7B1 ALA 163 HB3 -0.01 -0.03 0.06 -0.04 1.41 1.39 3nk7B1 SER 164 H -0.00 0.60 -0.39 -0.55 8.46 8.11 3nk7B1 SER 164 HA 0.02 0.26 0.64 -0.75 4.49 4.66 3nk7B1 SER 164 HB2 0.03 -0.02 0.08 -0.04 3.95 3.99 3nk7B1 SER 164 HB3 -0.03 0.02 0.06 -0.04 3.93 3.94 3nk7B1 ARG 165 H 0.04 0.61 -0.39 -0.55 8.46 8.17 3nk7B1 ARG 165 HA 0.06 0.01 0.36 -0.75 4.34 4.02 3nk7B1 ARG 165 HB2 0.17 0.08 -0.44 -0.04 1.90 1.67 3nk7B1 ARG 165 HB3 0.25 -0.01 0.24 -0.04 1.80 2.24 3nk7B1 ARG 165 HG2 0.10 -0.04 0.01 -0.04 1.67 1.70 3nk7B1 ARG 165 HG3 0.06 -0.04 0.07 -0.04 1.67 1.72 3nk7B1 ARG 165 HD2 0.03 0.05 -0.02 -0.04 3.22 3.24 3nk7B1 ARG 165 HD3 0.04 0.05 -0.14 -0.04 3.22 3.14 3nk7B1 GLY 166 H 0.03 0.37 -0.18 -0.55 8.43 8.10 3nk7B1 GLY 166 HA2 -0.02 -0.02 0.29 -0.51 4.01 3.76 3nk7B1 GLY 166 HA3 -0.01 0.12 0.44 -0.51 4.01 4.05 3nk7B1 TYR 167 H 0.16 0.35 -0.38 -0.55 8.29 7.87 3nk7B1 TYR 167 HA 0.01 0.23 0.69 -0.75 4.56 4.73 3nk7B1 TYR 167 HB2 -0.02 0.13 0.01 -0.04 3.06 3.13 3nk7B1 TYR 167 HB3 -0.01 -0.00 -0.07 -0.04 2.98 2.86 3nk7B1 TYR 167 HD2 0.01 0.13 -0.02 -0.04 7.15 7.23 3nk7B1 TYR 167 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.77 3nk7B1 VAL 168 H -0.13 0.03 -0.24 -0.55 8.24 7.36 3nk7B1 VAL 168 HA -0.09 0.08 0.26 -0.75 4.13 3.63 3nk7B1 VAL 168 HB -0.19 -0.06 -0.04 -0.04 2.12 1.79 3nk7B1 VAL 168 HG13 -0.92 0.02 -0.19 -0.04 0.97 -0.16 3nk7B1 VAL 168 HG23 -0.16 0.02 -0.01 -0.04 0.95 0.76 3nk7B1 PHE 169 H -0.12 0.11 -0.60 -0.55 8.34 7.18 3nk7B1 PHE 169 HA 0.02 0.19 0.78 -0.75 4.62 4.86 3nk7B1 PHE 169 HB2 0.01 0.06 -0.05 -0.04 3.15 3.12 3nk7B1 PHE 169 HB3 0.01 0.08 0.07 -0.04 3.06 3.18 3nk7B1 PHE 169 HD2 0.01 0.07 -0.11 -0.04 7.28 7.21 3nk7B1 PHE 169 HE2 0.00 -0.06 -0.13 -0.04 7.38 7.15 3nk7B1 PHE 169 HZ -0.00 -0.05 -0.08 -0.04 7.32 7.14 3nk7B1 SER 170 H 0.09 0.49 -0.30 -0.55 8.46 8.20 3nk7B1 SER 170 HA 0.10 0.17 0.46 -0.75 4.49 4.46 3nk7B1 SER 170 HB2 0.20 0.04 0.06 -0.04 3.95 4.21 3nk7B1 SER 170 HB3 0.13 0.01 0.07 -0.04 3.93 4.10 3nk7B1 LEU 171 H 0.09 0.23 -0.16 -0.55 8.37 7.98 3nk7B1 LEU 171 HA 0.07 0.20 0.43 -0.75 4.35 4.29 3nk7B1 LEU 171 HB2 0.06 0.25 0.03 -0.04 1.64 1.93 3nk7B1 LEU 171 HB3 0.07 -0.00 -0.20 -0.04 1.64 1.47 3nk7B1 LEU 171 HG 0.04 0.02 -0.48 -0.04 1.64 1.19 3nk7B1 LEU 171 HD13 0.04 -0.01 -0.42 -0.04 0.93 0.50 3nk7B1 LEU 171 HD23 0.05 -0.05 -0.16 -0.04 0.89 0.69 3nk7B1 PRO 172 HA 0.05 0.03 0.45 -0.51 4.44 4.46 3nk7B1 PRO 172 HB2 0.02 -0.10 -0.07 -0.04 2.28 2.09 3nk7B1 PRO 172 HB3 0.03 -0.08 -0.02 -0.04 2.02 1.91 3nk7B1 PRO 172 HG2 0.04 0.11 -0.08 -0.04 2.03 2.05 3nk7B1 PRO 172 HG3 0.04 0.03 -0.00 -0.04 2.03 2.06 3nk7B1 PRO 172 HD2 0.05 0.45 0.38 -0.04 3.68 4.51 3nk7B1 PRO 172 HD3 0.05 0.18 0.22 -0.04 3.65 4.06 3nk7B1 VAL 173 H 0.04 0.25 0.26 -0.55 8.24 8.24 3nk7B1 VAL 173 HA 0.01 0.18 0.91 -0.75 4.13 4.48 3nk7B1 VAL 173 HB 0.00 0.01 0.17 -0.04 2.12 2.26 3nk7B1 VAL 173 HG13 -0.01 -0.06 -0.13 -0.04 0.97 0.73 3nk7B1 VAL 173 HG23 0.00 0.07 -0.13 -0.04 0.95 0.85 3nk7B1 VAL 174 H 0.00 0.61 0.24 -0.55 8.24 8.54 3nk7B1 VAL 174 HA -0.00 0.21 0.97 -0.75 4.13 4.56 3nk7B1 VAL 174 HB -0.05 -0.05 -0.06 -0.04 2.12 1.92 3nk7B1 VAL 174 HG13 -0.06 0.03 -0.19 -0.04 0.97 0.71 3nk7B1 VAL 174 HG23 -0.04 0.03 -0.69 -0.04 0.95 0.21 3nk7B1 LEU 175 H 0.00 0.20 0.18 -0.55 8.37 8.20 3nk7B1 LEU 175 HA 0.01 0.15 0.82 -0.75 4.35 4.59 3nk7B1 LEU 175 HB2 0.01 0.04 0.12 -0.04 1.64 1.76 3nk7B1 LEU 175 HB3 0.01 -0.02 0.03 -0.04 1.64 1.63 3nk7B1 LEU 175 HG 0.01 -0.03 -0.10 -0.04 1.64 1.49 3nk7B1 LEU 175 HD13 0.02 0.01 -0.39 -0.04 0.93 0.52 3nk7B1 LEU 175 HD23 0.01 -0.02 -0.16 -0.04 0.89 0.69 3nk7B1 ALA 176 H 0.03 0.69 0.37 -0.55 8.40 8.94 3nk7B1 ALA 176 HA 0.00 0.10 0.52 -0.75 4.34 4.21 3nk7B1 ALA 176 HB3 0.01 0.01 -0.10 -0.04 1.41 1.29 3nk7B1 ASP 177 H 0.01 0.16 0.15 -0.55 8.40 8.18 3nk7B1 ASP 177 HA 0.02 0.11 0.79 -0.75 4.63 4.80 3nk7B1 ASP 177 HB2 0.01 -0.05 0.13 -0.04 2.71 2.75 3nk7B1 ASP 177 HB3 0.00 -0.05 0.13 -0.04 2.70 2.75 3nk7B1 ARG 178 H 0.01 0.17 0.18 -0.55 8.46 8.26 3nk7B1 ARG 178 HA 0.00 0.13 0.27 -0.75 4.34 3.99 3nk7B1 ARG 178 HB2 -0.02 0.01 0.18 -0.04 1.90 2.02 3nk7B1 ARG 178 HB3 -0.13 0.02 0.07 -0.04 1.80 1.72 3nk7B1 ARG 178 HG2 -0.75 0.03 -0.09 -0.04 1.67 0.83 3nk7B1 ARG 178 HG3 0.02 0.03 0.01 -0.04 1.67 1.69 3nk7B1 ARG 178 HD2 -0.15 -0.05 -0.03 -0.04 3.22 2.94 3nk7B1 ARG 178 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.22 3nk7B1 GLU 179 H -0.06 0.09 -0.08 -0.55 8.60 8.00 3nk7B1 GLU 179 HA -0.10 0.11 0.32 -0.75 4.29 3.87 3nk7B1 GLU 179 HB2 -0.03 0.11 -0.02 -0.04 2.09 2.11 3nk7B1 GLU 179 HB3 -0.05 0.03 0.07 -0.04 1.99 2.00 3nk7B1 GLU 179 HG2 -0.02 -0.27 0.02 -0.04 2.34 2.04 3nk7B1 GLU 179 HG3 -0.02 0.13 -0.02 -0.04 2.34 2.39 3nk7B1 GLU 180 H -0.00 -0.02 -0.26 -0.55 8.60 7.77 3nk7B1 GLU 180 HA 0.03 0.09 0.44 -0.75 4.29 4.10 3nk7B1 GLU 180 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 3nk7B1 GLU 180 HB3 0.02 0.01 0.13 -0.04 1.99 2.10 3nk7B1 GLU 180 HG2 0.02 0.04 -0.17 -0.04 2.34 2.20 3nk7B1 GLU 180 HG3 0.02 0.05 0.03 -0.04 2.34 2.40 3nk7B1 ALA 181 H 0.05 0.61 -0.18 -0.55 8.40 8.33 3nk7B1 ALA 181 HA 0.19 0.03 0.39 -0.75 4.34 4.19 3nk7B1 ALA 181 HB3 0.21 0.01 -0.05 -0.04 1.41 1.54 3nk7B1 VAL 182 H -0.03 0.57 -0.09 -0.55 8.24 8.14 3nk7B1 VAL 182 HA 0.08 0.05 0.34 -0.75 4.13 3.84 3nk7B1 VAL 182 HB -0.12 -0.01 0.12 -0.04 2.12 2.07 3nk7B1 VAL 182 HG13 -0.04 0.02 -0.11 -0.04 0.97 0.79 3nk7B1 VAL 182 HG23 -0.39 0.00 -0.12 -0.04 0.95 0.40 3nk7B1 SER 183 H 0.02 0.70 -0.04 -0.55 8.46 8.60 3nk7B1 SER 183 HA 0.01 0.02 0.41 -0.75 4.49 4.18 3nk7B1 SER 183 HB2 0.05 0.02 0.12 -0.04 3.95 4.10 3nk7B1 SER 183 HB3 0.03 -0.02 0.00 -0.04 3.93 3.91 3nk7B1 PHE 184 H 0.21 0.55 -0.23 -0.55 8.34 8.33 3nk7B1 PHE 184 HA 0.02 0.01 0.43 -0.75 4.62 4.33 3nk7B1 PHE 184 HB2 0.02 -0.10 0.04 -0.04 3.15 3.08 3nk7B1 PHE 184 HB3 0.03 0.11 0.17 -0.04 3.06 3.33 3nk7B1 PHE 184 HD2 0.04 0.01 -0.09 -0.04 7.28 7.19 3nk7B1 PHE 184 HE2 0.03 0.01 -0.21 -0.04 7.38 7.17 3nk7B1 PHE 184 HZ 0.03 0.06 -0.16 -0.04 7.32 7.21 3nk7B1 LEU 185 H 0.07 0.55 -0.09 -0.55 8.37 8.36 3nk7B1 LEU 185 HA -0.53 0.02 0.38 -0.75 4.35 3.47 3nk7B1 LEU 185 HB2 0.02 0.05 0.13 -0.04 1.64 1.80 3nk7B1 LEU 185 HB3 -0.05 0.20 0.01 -0.04 1.64 1.77 3nk7B1 LEU 185 HG 0.24 0.15 0.01 -0.04 1.64 2.00 3nk7B1 LEU 185 HD13 0.15 -0.04 -0.14 -0.04 0.93 0.87 3nk7B1 LEU 185 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.69 3nk7B1 ARG 186 H -0.05 0.52 -0.19 -0.55 8.46 8.19 3nk7B1 ARG 186 HA -0.05 0.02 0.27 -0.75 4.34 3.83 3nk7B1 ARG 186 HB2 -0.02 0.07 0.11 -0.04 1.90 2.03 3nk7B1 ARG 186 HB3 -0.02 0.04 0.10 -0.04 1.80 1.88 3nk7B1 ARG 186 HG2 -0.03 -0.01 0.02 -0.04 1.67 1.61 3nk7B1 ARG 186 HG3 -0.02 0.00 0.02 -0.04 1.67 1.63 3nk7B1 ARG 186 HD2 -0.01 0.00 -0.07 -0.04 3.22 3.10 3nk7B1 ARG 186 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.12 3nk7B1 ASP 187 H -0.07 0.45 -0.18 -0.55 8.40 8.06 3nk7B1 ASP 187 HA -0.04 0.12 0.59 -0.75 4.63 4.54 3nk7B1 ASP 187 HB2 -0.01 -0.03 0.16 -0.04 2.71 2.79 3nk7B1 ASP 187 HB3 -0.01 -0.06 0.06 -0.04 2.70 2.65 3nk7B1 ASN 188 H -0.20 0.40 -0.43 -0.55 8.53 7.76 3nk7B1 ASN 188 HA -0.08 0.16 0.86 -0.75 4.76 4.95 3nk7B1 ASN 188 HB2 -0.51 0.11 0.04 -0.04 2.88 2.48 3nk7B1 ASN 188 HB3 -0.19 -0.01 0.08 -0.04 2.79 2.63 3nk7B1 ASN 188 HD21 0.10 -0.14 -0.12 -0.04 7.03 6.84 3nk7B1 ASN 188 HD22 -0.29 0.37 -0.08 -0.04 7.74 7.70 3nk7B1 ASP 189 H -0.09 0.26 -0.25 -0.55 8.40 7.78 3nk7B1 ASP 189 HA -0.06 0.06 0.27 -0.75 4.63 4.15 3nk7B1 ASP 189 HB2 -0.04 0.03 -0.26 -0.04 2.71 2.40 3nk7B1 ASP 189 HB3 -0.03 -0.04 0.25 -0.04 2.70 2.84 3nk7B1 ILE 190 H -0.12 0.46 -0.17 -0.55 8.25 7.87 3nk7B1 ILE 190 HA -0.05 0.20 0.77 -0.75 4.18 4.35 3nk7B1 ILE 190 HB -0.15 -0.10 0.06 -0.04 1.89 1.66 3nk7B1 ILE 190 HG12 -0.05 0.04 -0.16 -0.04 1.49 1.27 3nk7B1 ILE 190 HG13 -0.12 0.16 -0.47 -0.04 1.21 0.74 3nk7B1 ILE 190 HG23 -0.02 -0.00 -0.32 -0.04 0.93 0.55 3nk7B1 ILE 190 HD13 -0.22 -0.02 -0.13 -0.04 0.88 0.46 3nk7B1 ALA 191 H -0.03 0.24 0.03 -0.55 8.40 8.09 3nk7B1 ALA 191 HA -0.02 0.07 0.50 -0.75 4.34 4.14 3nk7B1 ALA 191 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 3nk7B1 LEU 192 H 0.00 0.20 0.21 -0.55 8.37 8.23 3nk7B1 LEU 192 HA -0.01 0.29 1.17 -0.75 4.35 5.04 3nk7B1 LEU 192 HB2 0.02 -0.02 -0.03 -0.04 1.64 1.57 3nk7B1 LEU 192 HB3 0.05 0.05 -0.06 -0.04 1.64 1.63 3nk7B1 LEU 192 HG 0.06 0.11 -0.12 -0.04 1.64 1.64 3nk7B1 LEU 192 HD13 0.06 0.01 -0.37 -0.04 0.93 0.60 3nk7B1 LEU 192 HD23 0.23 -0.01 -0.09 -0.04 0.89 0.97 3nk7B1 MET 193 H -0.06 0.71 0.36 -0.55 8.47 8.93 3nk7B1 MET 193 HA -0.05 0.13 0.92 -0.75 4.52 4.77 3nk7B1 MET 193 HB2 -0.08 0.03 0.03 -0.04 2.15 2.08 3nk7B1 MET 193 HB3 -0.07 -0.01 -0.09 -0.04 2.03 1.82 3nk7B1 MET 193 HG2 -0.03 0.02 -0.17 -0.04 2.63 2.41 3nk7B1 MET 193 HG3 -0.04 0.02 -0.40 -0.04 2.56 2.11 3nk7B1 MET 193 HE3 -0.04 0.02 -0.41 -0.04 2.10 1.63 3nk7B1 VAL 194 H -0.07 0.60 0.36 -0.55 8.24 8.58 3nk7B1 VAL 194 HA -0.20 0.11 0.94 -0.75 4.13 4.22 3nk7B1 VAL 194 HB -0.05 0.02 0.09 -0.04 2.12 2.14 3nk7B1 VAL 194 HG13 -0.07 -0.00 -0.18 -0.04 0.97 0.67 3nk7B1 VAL 194 HG23 -0.02 -0.02 -0.21 -0.04 0.95 0.65 3nk7B1 LEU 195 H -0.33 0.74 0.41 -0.55 8.37 8.64 3nk7B1 LEU 195 HA -0.14 0.27 0.99 -0.75 4.35 4.71 3nk7B1 LEU 195 HB2 -0.61 0.06 0.19 -0.04 1.64 1.24 3nk7B1 LEU 195 HB3 -0.10 -0.07 0.06 -0.04 1.64 1.49 3nk7B1 LEU 195 HG -0.23 0.03 -0.02 -0.04 1.64 1.37 3nk7B1 LEU 195 HD13 -0.80 -0.01 -0.13 -0.04 0.93 -0.05 3nk7B1 LEU 195 HD23 -0.00 0.02 -0.07 -0.04 0.89 0.79 3nk7B1 ASP 196 H -0.05 0.75 0.32 -0.55 8.40 8.87 3nk7B1 ASP 196 HA -0.01 -0.01 0.56 -0.75 4.63 4.42 3nk7B1 ASP 196 HB2 -0.04 -0.01 -0.50 -0.04 2.71 2.12 3nk7B1 ASP 196 HB3 -0.02 0.09 -0.19 -0.04 2.70 2.53 3nk7B1 THR 197 H -0.00 0.11 0.13 -0.55 8.28 7.97 3nk7B1 THR 197 HA -0.00 0.06 0.67 -0.75 4.39 4.36 3nk7B1 THR 197 HB 0.00 -0.05 0.17 -0.04 4.32 4.39 3nk7B1 THR 197 HG23 0.01 0.04 0.09 -0.04 1.22 1.31 3nk7B1 ASP 198 H -0.00 0.09 0.12 -0.55 8.40 8.06 3nk7B1 ASP 198 HA -0.00 0.04 0.30 -0.75 4.63 4.21 3nk7B1 ASP 198 HB2 -0.00 0.07 -0.23 -0.04 2.71 2.50 3nk7B1 ASP 198 HB3 -0.00 0.03 0.16 -0.04 2.70 2.85 3nk7B1 GLY 199 H -0.01 -0.01 -0.25 -0.55 8.43 7.61 3nk7B1 GLY 199 HA2 -0.01 0.11 0.51 -0.51 4.01 4.11 3nk7B1 GLY 199 HA3 -0.02 0.07 0.02 -0.51 4.01 3.57 3nk7B1 ASP 200 H -0.01 0.06 0.25 -0.55 8.40 8.15 3nk7B1 ASP 200 HA -0.01 0.15 0.71 -0.75 4.63 4.73 3nk7B1 ASP 200 HB2 -0.01 0.02 0.16 -0.04 2.71 2.84 3nk7B1 ASP 200 HB3 -0.01 0.01 0.12 -0.04 2.70 2.78 3nk7B1 LEU 201 H -0.02 0.42 0.03 -0.55 8.37 8.26 3nk7B1 LEU 201 HA -0.01 0.19 0.95 -0.75 4.35 4.73 3nk7B1 LEU 201 HB2 -0.02 0.02 -0.08 -0.04 1.64 1.51 3nk7B1 LEU 201 HB3 -0.02 -0.03 -0.23 -0.04 1.64 1.31 3nk7B1 LEU 201 HG -0.02 0.03 -0.14 -0.04 1.64 1.47 3nk7B1 LEU 201 HD13 -0.01 0.02 0.05 -0.04 0.93 0.95 3nk7B1 LEU 201 HD23 -0.01 0.02 -0.19 -0.04 0.89 0.67 3nk7B1 GLY 202 H -0.01 0.19 0.15 -0.55 8.43 8.21 3nk7B1 GLY 202 HA2 -0.01 0.26 0.90 -0.51 4.01 4.65 3nk7B1 GLY 202 HA3 -0.01 0.03 0.36 -0.51 4.01 3.88 3nk7B1 VAL 203 H -0.00 0.58 0.21 -0.55 8.24 8.47 3nk7B1 VAL 203 HA -0.01 0.07 0.33 -0.75 4.13 3.78 3nk7B1 VAL 203 HB 0.01 0.03 -0.12 -0.04 2.12 2.00 3nk7B1 VAL 203 HG13 0.02 0.00 -0.03 -0.04 0.97 0.92 3nk7B1 VAL 203 HG23 0.03 0.02 -0.10 -0.04 0.95 0.86 3nk7B1 LYS 204 H 0.00 0.07 -0.24 -0.55 8.42 7.71 3nk7B1 LYS 204 HA 0.00 0.12 0.37 -0.75 4.32 4.06 3nk7B1 LYS 204 HB2 0.00 -0.05 0.06 -0.04 1.87 1.84 3nk7B1 LYS 204 HB3 0.00 0.06 0.04 -0.04 1.79 1.85 3nk7B1 LYS 204 HG2 0.02 0.05 0.06 -0.04 1.46 1.54 3nk7B1 LYS 204 HG3 0.02 -0.04 0.04 -0.04 1.46 1.43 3nk7B1 LYS 204 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 3nk7B1 LYS 204 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 3nk7B1 LYS 204 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 3nk7B1 LYS 204 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 3nk7B1 ASP 205 H -0.01 0.60 -0.49 -0.55 8.40 7.95 3nk7B1 ASP 205 HA -0.01 0.18 0.79 -0.75 4.63 4.83 3nk7B1 ASP 205 HB2 -0.01 0.11 0.08 -0.04 2.71 2.85 3nk7B1 ASP 205 HB3 -0.01 -0.00 0.11 -0.04 2.70 2.75 3nk7B1 LEU 206 H -0.02 0.55 -0.15 -0.55 8.37 8.21 3nk7B1 LEU 206 HA -0.02 0.01 0.32 -0.75 4.35 3.91 3nk7B1 LEU 206 HB2 -0.02 0.22 0.20 -0.04 1.64 2.01 3nk7B1 LEU 206 HB3 -0.03 0.06 -0.13 -0.04 1.64 1.50 3nk7B1 LEU 206 HG -0.02 0.05 -0.07 -0.04 1.64 1.56 3nk7B1 LEU 206 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.73 3nk7B1 LEU 206 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.80 3nk7B1 GLY 207 H -0.03 0.09 -0.42 -0.55 8.43 7.53 3nk7B1 GLY 207 HA2 -0.05 0.13 0.40 -0.51 4.01 3.98 3nk7B1 GLY 207 HA3 -0.04 0.01 0.24 -0.51 4.01 3.72 3nk7B1 ASP 208 H -0.02 0.39 -0.42 -0.55 8.40 7.81 3nk7B1 ASP 208 HA -0.02 0.03 0.34 -0.75 4.63 4.24 3nk7B1 ASP 208 HB2 -0.01 0.12 0.08 -0.04 2.71 2.85 3nk7B1 ASP 208 HB3 -0.01 -0.07 0.05 -0.04 2.70 2.63 3nk7B1 ARG 209 H -0.02 0.25 -0.28 -0.55 8.46 7.86 3nk7B1 ARG 209 HA -0.01 -0.05 0.56 -0.75 4.34 4.09 3nk7B1 ARG 209 HB2 -0.02 -0.09 0.04 -0.04 1.90 1.79 3nk7B1 ARG 209 HB3 -0.02 0.14 0.08 -0.04 1.80 1.95 3nk7B1 ARG 209 HG2 -0.01 0.15 -0.25 -0.04 1.67 1.51 3nk7B1 ARG 209 HG3 -0.01 -0.13 0.02 -0.04 1.67 1.50 3nk7B1 ARG 209 HD2 -0.02 -0.09 -0.10 -0.04 3.22 2.98 3nk7B1 ARG 209 HD3 -0.02 0.23 -0.24 -0.04 3.22 3.15 3nk7B1 ALA 210 H -0.01 0.03 0.22 -0.55 8.40 8.09 3nk7B1 ALA 210 HA -0.01 0.17 0.50 -0.75 4.34 4.24 3nk7B1 ALA 210 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.44 3nk7B1 ASP 211 H -0.01 -0.05 0.00 -0.55 8.40 7.80 3nk7B1 ASP 211 HA -0.00 0.15 0.70 -0.75 4.63 4.73 3nk7B1 ASP 211 HB2 -0.01 -0.03 0.08 -0.04 2.71 2.71 3nk7B1 ASP 211 HB3 -0.01 0.05 0.14 -0.04 2.70 2.84 3nk7B1 ARG 212 H -0.00 0.07 0.15 -0.55 8.46 8.13 3nk7B1 ARG 212 HA -0.00 0.09 0.21 -0.75 4.34 3.88 3nk7B1 ARG 212 HB2 0.01 0.06 -0.19 -0.04 1.90 1.74 3nk7B1 ARG 212 HB3 0.01 -0.04 0.08 -0.04 1.80 1.80 3nk7B1 ARG 212 HG2 -0.00 -0.06 0.08 -0.04 1.67 1.65 3nk7B1 ARG 212 HG3 -0.01 -0.02 -0.32 -0.04 1.67 1.28 3nk7B1 ARG 212 HD2 0.02 0.14 -0.08 -0.04 3.22 3.27 3nk7B1 ARG 212 HD3 0.02 -0.12 0.06 -0.04 3.22 3.14 3nk7B1 MET 213 H 0.00 0.18 0.17 -0.55 8.47 8.28 3nk7B1 MET 213 HA -0.01 0.17 0.65 -0.75 4.52 4.58 3nk7B1 MET 213 HB2 -0.02 0.07 0.05 -0.04 2.15 2.20 3nk7B1 MET 213 HB3 -0.02 0.09 -0.24 -0.04 2.03 1.82 3nk7B1 MET 213 HG2 -0.01 -0.09 -0.11 -0.04 2.63 2.38 3nk7B1 MET 213 HG3 -0.02 -0.04 -0.51 -0.04 2.56 1.95 3nk7B1 MET 213 HE3 -0.03 -0.01 -0.14 -0.04 2.10 1.87 3nk7B1 ALA 214 H -0.01 0.69 0.26 -0.55 8.40 8.79 3nk7B1 ALA 214 HA 0.03 0.22 1.08 -0.75 4.34 4.91 3nk7B1 ALA 214 HB3 0.04 -0.02 -0.02 -0.04 1.41 1.36 3nk7B1 LEU 215 H 0.02 0.77 0.35 -0.55 8.37 8.97 3nk7B1 LEU 215 HA -0.18 0.22 0.98 -0.75 4.35 4.61 3nk7B1 LEU 215 HB2 0.09 0.07 0.11 -0.04 1.64 1.87 3nk7B1 LEU 215 HB3 -0.20 -0.07 -0.05 -0.04 1.64 1.28 3nk7B1 LEU 215 HG -0.11 -0.06 -0.10 -0.04 1.64 1.33 3nk7B1 LEU 215 HD13 -0.08 0.01 -0.26 -0.04 0.93 0.56 3nk7B1 LEU 215 HD23 0.05 0.01 -0.18 -0.04 0.89 0.73 3nk7B1 VAL 216 H -0.35 0.63 0.39 -0.55 8.24 8.36 3nk7B1 VAL 216 HA -0.21 0.30 1.06 -0.75 4.13 4.52 3nk7B1 VAL 216 HB -0.30 -0.05 0.10 -0.04 2.12 1.83 3nk7B1 VAL 216 HG13 -0.74 -0.03 -0.18 -0.04 0.97 -0.02 3nk7B1 VAL 216 HG23 -0.29 0.02 -0.20 -0.04 0.95 0.44 3nk7B1 PHE 217 H 0.09 0.70 0.46 -0.55 8.34 9.04 3nk7B1 PHE 217 HA -0.07 0.18 1.08 -0.75 4.62 5.06 3nk7B1 PHE 217 HB2 -0.06 -0.05 0.14 -0.04 3.15 3.15 3nk7B1 PHE 217 HB3 -0.04 0.03 0.07 -0.04 3.06 3.08 3nk7B1 PHE 217 HD2 -0.05 0.09 -0.02 -0.04 7.28 7.27 3nk7B1 PHE 217 HE2 -0.03 0.06 -0.18 -0.04 7.38 7.19 3nk7B1 PHE 217 HZ -0.03 0.03 -0.09 -0.04 7.32 7.19 3nk7B1 GLY 218 H 0.06 0.21 0.24 -0.55 8.43 8.39 3nk7B1 GLY 218 HA2 0.02 0.26 0.65 -0.51 4.01 4.43 3nk7B1 GLY 218 HA3 0.02 -0.08 0.12 -0.51 4.01 3.57 3nk7B1 SER 219 H 0.03 0.26 0.06 -0.55 8.46 8.26 3nk7B1 SER 219 HA 0.02 0.11 0.64 -0.75 4.49 4.51 3nk7B1 SER 219 HB2 0.02 -0.19 0.26 -0.04 3.95 3.99 3nk7B1 SER 219 HB3 0.02 0.21 -0.19 -0.04 3.93 3.93 3nk7B1 GLU 220 H 0.01 0.11 0.21 -0.55 8.60 8.38 3nk7B1 GLU 220 HA 0.01 0.21 0.68 -0.75 4.29 4.45 3nk7B1 GLU 220 HB2 0.01 0.09 0.11 -0.04 2.09 2.26 3nk7B1 GLU 220 HB3 0.01 -0.07 0.13 -0.04 1.99 2.01 3nk7B1 GLU 220 HG2 0.01 0.09 -0.22 -0.04 2.34 2.18 3nk7B1 GLU 220 HG3 0.01 0.06 -0.02 -0.04 2.34 2.34 3nk7B1 LYS 221 H 0.02 -0.02 -0.03 -0.55 8.42 7.84 3nk7B1 LYS 221 HA 0.01 0.13 0.44 -0.75 4.32 4.15 3nk7B1 LYS 221 HB2 0.02 -0.01 0.06 -0.04 1.87 1.90 3nk7B1 LYS 221 HB3 0.01 0.07 0.07 -0.04 1.79 1.90 3nk7B1 LYS 221 HG2 0.01 0.04 0.04 -0.04 1.46 1.50 3nk7B1 LYS 221 HG3 0.01 -0.13 0.11 -0.04 1.46 1.41 3nk7B1 LYS 221 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 3nk7B1 LYS 221 HD3 0.01 0.03 0.05 -0.04 1.68 1.73 3nk7B1 LYS 221 HE2 0.01 0.04 0.03 -0.04 2.99 3.03 3nk7B1 LYS 221 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 3nk7B1 GLY 222 H 0.02 -0.08 -0.39 -0.55 8.43 7.43 3nk7B1 GLY 222 HA2 0.01 0.06 0.16 -0.51 4.01 3.74 3nk7B1 GLY 222 HA3 0.02 0.13 0.65 -0.51 4.01 4.29 3nk7B1 GLY 223 H 0.02 0.18 0.03 -0.55 8.43 8.12 3nk7B1 GLY 223 HA2 0.02 -0.02 0.39 -0.51 4.01 3.89 3nk7B1 GLY 223 HA3 0.01 0.12 0.30 -0.51 4.01 3.93 3nk7B1 PRO 224 HA 0.05 0.04 0.50 -0.51 4.44 4.53 3nk7B1 PRO 224 HB2 0.04 0.05 -0.11 -0.04 2.28 2.21 3nk7B1 PRO 224 HB3 -0.07 -0.03 -0.03 -0.04 2.02 1.85 3nk7B1 PRO 224 HG2 -0.07 0.09 0.01 -0.04 2.03 2.02 3nk7B1 PRO 224 HG3 -0.07 -0.04 -0.09 -0.04 2.03 1.79 3nk7B1 PRO 224 HD2 -0.00 0.15 0.17 -0.04 3.68 3.95 3nk7B1 PRO 224 HD3 -0.01 0.08 0.30 -0.04 3.65 3.99 3nk7B1 SER 225 H 0.25 0.03 0.13 -0.55 8.46 8.33 3nk7B1 SER 225 HA 0.07 0.32 0.58 -0.75 4.49 4.71 3nk7B1 SER 225 HB2 0.05 -0.04 0.09 -0.04 3.95 4.01 3nk7B1 SER 225 HB3 0.09 0.13 0.03 -0.04 3.93 4.14 3nk7B1 GLY 226 H 0.03 0.22 0.15 -0.55 8.43 8.29 3nk7B1 GLY 226 HA2 0.03 0.14 0.32 -0.51 4.01 3.98 3nk7B1 GLY 226 HA3 0.01 0.10 0.34 -0.51 4.01 3.95 3nk7B1 LEU 227 H -0.04 0.06 -0.17 -0.55 8.37 7.68 3nk7B1 LEU 227 HA -0.07 0.12 0.35 -0.75 4.35 4.00 3nk7B1 LEU 227 HB2 -0.25 -0.08 -0.01 -0.04 1.64 1.26 3nk7B1 LEU 227 HB3 -0.25 0.06 -0.07 -0.04 1.64 1.35 3nk7B1 LEU 227 HG -0.07 -0.03 0.02 -0.04 1.64 1.52 3nk7B1 LEU 227 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.73 3nk7B1 LEU 227 HD23 -0.06 0.03 -0.01 -0.04 0.89 0.81 3nk7B1 PHE 228 H 0.03 0.27 -0.22 -0.55 8.34 7.87 3nk7B1 PHE 228 HA 0.00 0.09 0.50 -0.75 4.62 4.46 3nk7B1 PHE 228 HB2 -0.00 0.06 0.05 -0.04 3.15 3.23 3nk7B1 PHE 228 HB3 -0.01 0.04 -0.12 -0.04 3.06 2.94 3nk7B1 PHE 228 HD2 0.01 -0.03 -0.03 -0.04 7.28 7.19 3nk7B1 PHE 228 HE2 0.03 -0.00 -0.11 -0.04 7.38 7.26 3nk7B1 PHE 228 HZ 0.04 -0.00 -0.12 -0.04 7.32 7.20 3nk7B1 GLN 229 H 0.11 0.29 -0.20 -0.55 8.47 8.12 3nk7B1 GLN 229 HA 0.05 0.02 0.33 -0.75 4.36 4.01 3nk7B1 GLN 229 HB2 0.04 -0.04 0.09 -0.04 2.15 2.20 3nk7B1 GLN 229 HB3 0.02 0.03 -0.08 -0.04 2.02 1.95 3nk7B1 GLN 229 HG2 0.02 -0.01 -0.09 -0.04 2.40 2.29 3nk7B1 GLN 229 HG3 0.02 0.02 -0.06 -0.04 2.39 2.33 3nk7B1 GLN 229 HE21 0.02 0.03 -0.14 -0.04 6.97 6.84 3nk7B1 GLN 229 HE22 0.02 0.00 -0.11 -0.04 7.69 7.56 3nk7B1 GLU 230 H 0.01 0.52 -0.14 -0.55 8.60 8.45 3nk7B1 GLU 230 HA 0.00 0.04 0.31 -0.75 4.29 3.90 3nk7B1 GLU 230 HB2 -0.02 0.06 0.06 -0.04 2.09 2.15 3nk7B1 GLU 230 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.92 3nk7B1 GLU 230 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 3nk7B1 GLU 230 HG3 -0.01 0.20 -0.04 -0.04 2.34 2.46 3nk7B1 ALA 231 H 0.02 0.24 -0.30 -0.55 8.40 7.81 3nk7B1 ALA 231 HA 0.00 0.10 0.51 -0.75 4.34 4.21 3nk7B1 ALA 231 HB3 0.02 -0.03 0.08 -0.04 1.41 1.44 3nk7B1 SER 232 H 0.04 0.21 -0.50 -0.55 8.46 7.67 3nk7B1 SER 232 HA 0.03 -0.02 0.31 -0.75 4.49 4.06 3nk7B1 SER 232 HB2 0.04 0.11 0.08 -0.04 3.95 4.13 3nk7B1 SER 232 HB3 0.02 0.12 0.08 -0.04 3.93 4.11 3nk7B1 ALA 233 H -0.00 0.75 0.44 -0.55 8.40 9.04 3nk7B1 ALA 233 HA -0.01 0.13 0.72 -0.75 4.34 4.43 3nk7B1 ALA 233 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 3nk7B1 GLY 234 H -0.02 0.15 0.05 -0.55 8.43 8.07 3nk7B1 GLY 234 HA2 -0.01 0.06 0.21 -0.51 4.01 3.75 3nk7B1 GLY 234 HA3 -0.02 0.13 0.56 -0.51 4.01 4.18 3nk7B1 THR 235 H -0.02 0.10 0.20 -0.55 8.28 8.01 3nk7B1 THR 235 HA -0.05 0.32 1.05 -0.75 4.39 4.96 3nk7B1 THR 235 HB -0.02 -0.24 0.20 -0.04 4.32 4.22 3nk7B1 THR 235 HG23 -0.03 0.05 -0.24 -0.04 1.22 0.96 3nk7B1 VAL 236 H -0.07 0.86 0.38 -0.55 8.24 8.86 3nk7B1 VAL 236 HA -0.03 0.25 0.81 -0.75 4.13 4.41 3nk7B1 VAL 236 HB -0.09 -0.01 -0.00 -0.04 2.12 1.97 3nk7B1 VAL 236 HG13 -0.03 -0.02 -0.35 -0.04 0.97 0.53 3nk7B1 VAL 236 HG23 -0.05 0.01 -0.31 -0.04 0.95 0.55 3nk7B1 SER 237 H -0.02 0.66 0.34 -0.55 8.46 8.90 3nk7B1 SER 237 HA -0.01 0.20 0.91 -0.75 4.49 4.83 3nk7B1 SER 237 HB2 -0.01 0.05 0.08 -0.04 3.95 4.03 3nk7B1 SER 237 HB3 -0.00 -0.02 -0.02 -0.04 3.93 3.84 3nk7B1 ILE 238 H 0.01 0.17 0.10 -0.55 8.25 7.98 3nk7B1 ILE 238 HA 0.01 0.08 0.88 -0.75 4.18 4.39 3nk7B1 ILE 238 HB 0.02 -0.05 0.09 -0.04 1.89 1.91 3nk7B1 ILE 238 HG12 0.04 0.03 -0.03 -0.04 1.49 1.48 3nk7B1 ILE 238 HG13 0.03 -0.05 -0.04 -0.04 1.21 1.11 3nk7B1 ILE 238 HG23 0.02 0.05 -0.12 -0.04 0.93 0.84 3nk7B1 ILE 238 HD13 0.06 0.02 0.01 -0.04 0.88 0.93 3nk7B1 PRO 239 HA 0.00 0.02 0.28 -0.51 4.44 4.23 3nk7B1 PRO 239 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 3nk7B1 PRO 239 HB3 0.00 0.06 0.05 -0.04 2.02 2.09 3nk7B1 PRO 239 HG2 0.01 0.04 0.08 -0.04 2.03 2.11 3nk7B1 PRO 239 HG3 0.00 0.06 0.06 -0.04 2.03 2.10 3nk7B1 PRO 239 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 3nk7B1 PRO 239 HD3 0.01 0.20 0.34 -0.04 3.65 4.16 3nk7B1 MET 240 H 0.00 0.24 0.17 -0.55 8.47 8.33 3nk7B1 MET 240 HA 0.00 0.16 0.69 -0.75 4.52 4.61 3nk7B1 MET 240 HB2 0.00 0.07 -0.04 -0.04 2.15 2.14 3nk7B1 MET 240 HB3 0.00 -0.14 0.09 -0.04 2.03 1.94 3nk7B1 MET 240 HG2 0.01 0.02 -0.09 -0.04 2.63 2.52 3nk7B1 MET 240 HG3 0.01 0.20 -0.57 -0.04 2.56 2.16 3nk7B1 MET 240 HE3 0.01 0.04 -0.06 -0.04 2.10 2.05 3nk7B1 LEU 241 H 0.00 0.14 0.13 -0.55 8.37 8.10 3nk7B1 LEU 241 HA 0.00 0.10 0.37 -0.75 4.35 4.07 3nk7B1 LEU 241 HB2 0.00 -0.04 0.12 -0.04 1.64 1.68 3nk7B1 LEU 241 HB3 0.00 0.03 0.03 -0.04 1.64 1.66 3nk7B1 LEU 241 HG 0.00 -0.02 0.05 -0.04 1.64 1.63 3nk7B1 LEU 241 HD13 -0.00 0.01 0.02 -0.04 0.93 0.91 3nk7B1 LEU 241 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 3nk7B1 SER 242 H 0.00 0.11 -0.10 -0.55 8.46 7.92 3nk7B1 SER 242 HA 0.00 0.23 0.45 -0.75 4.49 4.41 3nk7B1 SER 242 HB2 0.00 -0.02 0.17 -0.04 3.95 4.06 3nk7B1 SER 242 HB3 0.00 0.15 -0.16 -0.04 3.93 3.88 3nk7B1 SER 243 H 0.00 0.20 0.14 -0.55 8.46 8.26 3nk7B1 SER 243 HA 0.00 0.19 0.49 -0.75 4.49 4.42 3nk7B1 SER 243 HB2 0.00 0.00 0.09 -0.04 3.95 4.00 3nk7B1 SER 243 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 3nk7B1 THR 244 H 0.00 -0.00 -0.22 -0.55 8.28 7.51 3nk7B1 THR 244 HA 0.00 0.17 0.75 -0.75 4.39 4.56 3nk7B1 THR 244 HB 0.00 0.03 0.07 -0.04 4.32 4.37 3nk7B1 THR 244 HG23 0.00 -0.00 0.01 -0.04 1.22 1.19 3nk7B1 GLU 245 H 0.00 0.26 -0.32 -0.55 8.60 7.99 3nk7B1 GLU 245 HA 0.00 0.13 0.64 -0.75 4.29 4.31 3nk7B1 GLU 245 HB2 0.00 0.14 0.12 -0.04 2.09 2.31 3nk7B1 GLU 245 HB3 0.00 0.01 -0.00 -0.04 1.99 1.96 3nk7B1 GLU 245 HG2 0.00 0.05 0.02 -0.04 2.34 2.36 3nk7B1 GLU 245 HG3 0.00 -0.04 -0.11 -0.04 2.34 2.15 3nk7B1 SER 246 H 0.00 0.29 0.22 -0.55 8.46 8.43 3nk7B1 SER 246 HA 0.01 0.10 0.48 -0.75 4.49 4.33 3nk7B1 SER 246 HB2 0.01 0.02 0.06 -0.04 3.95 4.00 3nk7B1 SER 246 HB3 0.01 0.14 -0.09 -0.04 3.93 3.94 3nk7B1 LEU 247 H 0.02 0.17 0.11 -0.55 8.37 8.12 3nk7B1 LEU 247 HA 0.00 0.14 0.86 -0.75 4.35 4.60 3nk7B1 LEU 247 HB2 0.02 -0.00 0.02 -0.04 1.64 1.63 3nk7B1 LEU 247 HB3 0.00 -0.01 0.05 -0.04 1.64 1.64 3nk7B1 LEU 247 HG 0.01 -0.02 -0.11 -0.04 1.64 1.48 3nk7B1 LEU 247 HD13 0.01 0.02 -0.09 -0.04 0.93 0.83 3nk7B1 LEU 247 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 3nk7B1 ASN 248 H -0.00 0.15 0.14 -0.55 8.53 8.27 3nk7B1 ASN 248 HA -0.00 0.09 0.60 -0.75 4.76 4.69 3nk7B1 ASN 248 HB2 -0.01 0.12 0.15 -0.04 2.88 3.10 3nk7B1 ASN 248 HB3 -0.02 0.02 0.15 -0.04 2.79 2.90 3nk7B1 ASN 248 HD21 -0.02 -0.01 0.04 -0.04 7.03 7.00 3nk7B1 ASN 248 HD22 -0.01 0.10 0.08 -0.04 7.74 7.87 3nk7B1 VAL 249 H -0.01 0.12 0.16 -0.55 8.24 7.95 3nk7B1 VAL 249 HA 0.01 0.17 0.22 -0.75 4.13 3.77 3nk7B1 VAL 249 HB 0.01 0.08 0.12 -0.04 2.12 2.29 3nk7B1 VAL 249 HG13 -0.04 -0.02 -0.01 -0.04 0.97 0.87 3nk7B1 VAL 249 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.87 3nk7B1 SER 250 H -0.06 0.02 -0.16 -0.55 8.46 7.72 3nk7B1 SER 250 HA -0.15 0.14 0.38 -0.75 4.49 4.10 3nk7B1 SER 250 HB2 -0.07 0.03 0.07 -0.04 3.95 3.94 3nk7B1 SER 250 HB3 -0.05 -0.07 0.03 -0.04 3.93 3.79 3nk7B1 VAL 251 H -0.05 0.02 -0.28 -0.55 8.24 7.38 3nk7B1 VAL 251 HA -0.04 0.11 0.48 -0.75 4.13 3.92 3nk7B1 VAL 251 HB -0.02 0.09 0.07 -0.04 2.12 2.23 3nk7B1 VAL 251 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.84 3nk7B1 VAL 251 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.90 3nk7B1 SER 252 H -0.02 0.41 -0.26 -0.55 8.46 8.04 3nk7B1 SER 252 HA 0.05 0.00 0.37 -0.75 4.49 4.15 3nk7B1 SER 252 HB2 0.04 0.12 0.14 -0.04 3.95 4.21 3nk7B1 SER 252 HB3 0.26 -0.00 -0.06 -0.04 3.93 4.08 3nk7B1 VAL 253 H -0.24 0.46 -0.17 -0.55 8.24 7.74 3nk7B1 VAL 253 HA -0.42 0.01 0.42 -0.75 4.13 3.39 3nk7B1 VAL 253 HB -0.32 0.08 0.10 -0.04 2.12 1.94 3nk7B1 VAL 253 HG13 -0.26 0.01 -0.16 -0.04 0.97 0.52 3nk7B1 VAL 253 HG23 -1.28 0.03 -0.02 -0.04 0.95 -0.36 3nk7B1 GLY 254 H -0.09 0.41 -0.24 -0.55 8.43 7.96 3nk7B1 GLY 254 HA2 -0.04 0.06 0.33 -0.51 4.01 3.85 3nk7B1 GLY 254 HA3 -0.04 0.03 0.29 -0.51 4.01 3.78 3nk7B1 ILE 255 H 0.00 0.49 -0.11 -0.55 8.25 8.08 3nk7B1 ILE 255 HA 0.06 0.04 0.41 -0.75 4.18 3.93 3nk7B1 ILE 255 HB 0.04 0.04 0.11 -0.04 1.89 2.05 3nk7B1 ILE 255 HG12 -0.00 -0.00 -0.01 -0.04 1.49 1.44 3nk7B1 ILE 255 HG13 -0.01 0.04 0.03 -0.04 1.21 1.23 3nk7B1 ILE 255 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.81 3nk7B1 ILE 255 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.75 3nk7B1 ALA 256 H 0.11 0.57 -0.09 -0.55 8.40 8.44 3nk7B1 ALA 256 HA 0.07 -0.01 0.36 -0.75 4.34 4.00 3nk7B1 ALA 256 HB3 0.23 -0.01 0.02 -0.04 1.41 1.62 3nk7B1 LEU 257 H 0.06 0.58 -0.09 -0.55 8.37 8.38 3nk7B1 LEU 257 HA -0.01 0.02 0.39 -0.75 4.35 4.00 3nk7B1 LEU 257 HB2 -0.01 0.09 0.03 -0.04 1.64 1.71 3nk7B1 LEU 257 HB3 -0.04 0.06 -0.08 -0.04 1.64 1.54 3nk7B1 LEU 257 HG 0.02 -0.02 -0.01 -0.04 1.64 1.59 3nk7B1 LEU 257 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.69 3nk7B1 LEU 257 HD23 0.02 -0.00 -0.12 -0.04 0.89 0.75 3nk7B1 HIS 258 H 0.09 0.51 -0.27 -0.55 8.41 8.20 3nk7B1 HIS 258 HA -0.09 0.05 0.40 -0.75 4.63 4.24 3nk7B1 HIS 258 HB2 -0.03 -0.02 0.09 -0.04 3.26 3.27 3nk7B1 HIS 258 HB3 -0.02 0.09 0.18 -0.04 3.20 3.41 3nk7B1 HIS 258 HD2 -0.01 -0.02 -0.11 -0.04 6.97 6.79 3nk7B1 HIS 258 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 3nk7B1 GLU 259 H 0.01 0.46 -0.18 -0.55 8.60 8.34 3nk7B1 GLU 259 HA -0.22 0.01 0.50 -0.75 4.29 3.83 3nk7B1 GLU 259 HB2 -0.02 0.16 0.12 -0.04 2.09 2.31 3nk7B1 GLU 259 HB3 -0.04 -0.11 0.04 -0.04 1.99 1.83 3nk7B1 GLU 259 HG2 0.07 0.13 0.03 -0.04 2.34 2.54 3nk7B1 GLU 259 HG3 0.02 -0.11 -0.17 -0.04 2.34 2.04 3nk7B1 ARG 260 H -0.08 0.28 -0.40 -0.55 8.46 7.70 3nk7B1 ARG 260 HA -0.09 0.14 0.65 -0.75 4.34 4.29 3nk7B1 ARG 260 HB2 -0.06 0.06 0.05 -0.04 1.90 1.91 3nk7B1 ARG 260 HB3 -0.06 -0.07 0.10 -0.04 1.80 1.72 3nk7B1 ARG 260 HG2 -0.03 0.08 -0.11 -0.04 1.67 1.57 3nk7B1 ARG 260 HG3 -0.01 -0.10 -0.12 -0.04 1.67 1.41 3nk7B1 ARG 260 HD2 -0.04 0.08 -0.27 -0.04 3.22 2.95 3nk7B1 ARG 260 HD3 -0.03 -0.07 -0.11 -0.04 3.22 2.97 3nk7B1 SER 261 H -0.26 0.39 -0.36 -0.55 8.46 7.68 3nk7B1 SER 261 HA -0.48 0.14 0.13 -0.75 4.49 3.53 3nk7B1 SER 261 HB2 -1.37 -0.00 0.07 -0.04 3.95 2.61 3nk7B1 SER 261 HB3 -0.40 0.08 0.13 -0.04 3.93 3.70 3nk7B1 ALA 262 H -0.20 0.17 -0.11 -0.55 8.40 7.72 3nk7B1 ALA 262 HA 0.01 0.03 0.42 -0.75 4.34 4.05 3nk7B1 ALA 262 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 3nk7B1 ARG 263 H -0.09 0.14 -0.31 -0.55 8.46 7.64 3nk7B1 ARG 263 HA -0.01 0.01 0.40 -0.75 4.34 3.99 3nk7B1 ARG 263 HB2 -0.05 -0.01 0.13 -0.04 1.90 1.92 3nk7B1 ARG 263 HB3 -0.04 -0.02 0.02 -0.04 1.80 1.72 3nk7B1 ARG 263 HG2 -0.02 0.16 0.01 -0.04 1.67 1.78 3nk7B1 ARG 263 HG3 -0.01 -0.05 0.10 -0.04 1.67 1.66 3nk7B1 ARG 263 HD2 -0.03 -0.18 0.01 -0.04 3.22 2.99 3nk7B1 ARG 263 HD3 -0.03 0.31 -0.00 -0.04 3.22 3.46 3nk7B1 ASN 264 H -0.12 0.55 0.02 -0.55 8.53 8.43 3nk7B1 ASN 264 HA 0.01 -0.04 0.52 -0.75 4.76 4.50 3nk7B1 ASN 264 HB2 -0.19 0.12 0.10 -0.04 2.88 2.87 3nk7B1 ASN 264 HB3 -0.01 0.26 -0.02 -0.04 2.79 2.98 3nk7B1 ASN 264 HD21 -0.04 -0.15 -0.03 -0.04 7.03 6.77 3nk7B1 ASN 264 HD22 -0.11 0.12 -0.17 -0.04 7.74 7.54 3nk7B1 PHE 265 H -0.05 0.80 -0.02 -0.55 8.34 8.52 3nk7B1 PHE 265 HA 0.01 0.06 0.42 -0.75 4.62 4.35 3nk7B1 PHE 265 HB2 -0.00 0.10 0.16 -0.04 3.15 3.37 3nk7B1 PHE 265 HB3 0.01 -0.09 0.01 -0.04 3.06 2.95 3nk7B1 PHE 265 HD2 0.01 -0.04 -0.11 -0.04 7.28 7.10 3nk7B1 PHE 265 HE2 0.02 -0.02 -0.16 -0.04 7.38 7.17 3nk7B1 PHE 265 HZ 0.02 0.02 0.04 -0.04 7.32 7.36 3nk7B1 ALA 266 H 0.11 0.44 -0.26 -0.55 8.40 8.14 3nk7B1 ALA 266 HA 0.07 -0.03 0.44 -0.75 4.34 4.07 3nk7B1 ALA 266 HB3 0.04 0.03 0.14 -0.04 1.41 1.59 3nk7B1 VAL 267 H 0.05 0.39 -0.03 -0.55 8.24 8.10 3nk7B1 VAL 267 HA 0.04 -0.09 0.50 -0.75 4.13 3.82 3nk7B1 VAL 267 HB 0.04 0.14 0.13 -0.04 2.12 2.40 3nk7B1 VAL 267 HG13 0.04 -0.03 -0.22 -0.04 0.97 0.72 3nk7B1 VAL 267 HG23 0.02 -0.02 0.09 -0.04 0.95 1.00 3nk7B1 ARG 268 H 0.10 0.60 -0.13 -0.55 8.46 8.48 3nk7B1 ARG 268 HA 0.06 0.06 0.41 -0.75 4.34 4.11 3nk7B1 ARG 268 HB2 0.13 -0.02 0.12 -0.04 1.90 2.09 3nk7B1 ARG 268 HB3 0.07 -0.07 0.05 -0.04 1.80 1.81 3nk7B1 ARG 268 HG2 0.11 0.09 0.07 -0.04 1.67 1.90 3nk7B1 ARG 268 HG3 0.21 -0.15 -0.03 -0.04 1.67 1.67 3nk7B1 ARG 268 HD2 0.10 0.11 -0.11 -0.04 3.22 3.27 3nk7B1 ARG 268 HD3 0.09 -0.09 -0.00 -0.04 3.22 3.17 3nk7B1 ARG 269 H 0.06 0.43 -0.23 -0.55 8.46 8.17 3nk7B1 ARG 269 HA 0.01 0.05 0.54 -0.75 4.34 4.19 3nk7B1 ARG 269 HB2 0.04 0.09 0.19 -0.04 1.90 2.17 3nk7B1 ARG 269 HB3 0.01 -0.10 -0.02 -0.04 1.80 1.65 3nk7B1 ARG 269 HG2 -0.01 -0.12 -0.01 -0.04 1.67 1.49 3nk7B1 ARG 269 HG3 -0.02 -0.05 0.03 -0.04 1.67 1.59 3nk7B1 ARG 269 HD2 -0.03 -0.00 -0.12 -0.04 3.22 3.02 3nk7B1 ARG 269 HD3 0.03 0.45 0.08 -0.04 3.22 3.74 3nk7B1 ALA 270 H 0.03 0.58 0.05 -0.55 8.40 8.52 3nk7B1 ALA 270 HA 0.02 -0.07 0.44 -0.75 4.34 3.97 3nk7B1 ALA 270 HB3 0.02 -0.04 0.17 -0.04 1.41 1.53 3nk7B1 ALA 271 H 0.02 0.04 0.04 -0.55 8.40 7.95 3nk7B1 ALA 271 HA 0.02 0.05 0.43 -0.75 4.34 4.09 3nk7B1 ALA 271 HB3 0.02 -0.00 0.10 -0.04 1.41 1.48