============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 5 1.000 -18.380 7.987 -3.354 -99.200 -91.000 HIS 6 0.900 -18.869 8.761 1.236 -99.200 -91.000 TRP 17 1.040 -0.031 8.935 2.850 -99.200 -91.000 TRP6 17 1.020 1.510 9.336 1.113 -99.200 -91.000 TYR 28 0.840 0.416 6.867 -10.408 -99.200 -91.000 PHE 29 1.000 -0.502 4.906 -2.222 -99.200 -91.000 HIS 32 0.900 -4.447 16.846 2.224 -99.200 -91.000 TRP 39 1.040 7.213 4.341 -6.919 -99.200 -91.000 TRP6 39 1.020 8.520 5.796 -8.237 -99.200 -91.000 TRP 61 1.040 5.947 -5.589 0.062 -99.200 -91.000 TRP6 61 1.020 5.830 -7.878 -0.468 -99.200 -91.000 TYR 65 0.840 -9.979 -5.071 -1.891 -99.200 -91.000 PHE 72 1.000 -4.745 -14.052 -1.990 -99.200 -91.000 PHE 73 1.000 1.296 -9.362 3.229 -99.200 -91.000 HIS 76 0.900 7.384 -0.886 -6.094 -99.200 -91.000 PHE 83 1.000 -2.350 -16.892 3.364 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tk7A1 GLY 1 HA2 0.01 -0.03 0.12 -0.51 4.01 3.61 1tk7A1 GLY 1 HA3 0.01 -0.05 0.18 -0.51 4.01 3.65 1tk7A1 SER 2 H 0.02 0.10 0.07 -0.55 8.46 8.10 1tk7A1 SER 2 HA 0.03 0.11 0.54 -0.75 4.49 4.41 1tk7A1 SER 2 HB2 0.02 -0.07 0.10 -0.04 3.95 3.97 1tk7A1 SER 2 HB3 0.03 0.08 0.05 -0.04 3.93 4.04 1tk7A1 PRO 3 HA 0.06 0.04 0.46 -0.51 4.44 4.49 1tk7A1 PRO 3 HB2 0.17 -0.05 -0.02 -0.04 2.28 2.34 1tk7A1 PRO 3 HB3 0.10 0.03 0.10 -0.04 2.02 2.21 1tk7A1 PRO 3 HG2 0.10 0.15 0.14 -0.04 2.03 2.38 1tk7A1 PRO 3 HG3 0.07 0.02 0.10 -0.04 2.03 2.18 1tk7A1 PRO 3 HD2 0.04 0.06 0.26 -0.04 3.68 4.00 1tk7A1 PRO 3 HD3 0.04 0.23 0.27 -0.04 3.65 4.14 1tk7A1 GLU 4 H 0.08 0.13 0.10 -0.55 8.60 8.36 1tk7A1 GLU 4 HA 0.07 0.15 0.49 -0.75 4.29 4.25 1tk7A1 GLU 4 HB2 0.04 -0.02 0.16 -0.04 2.09 2.22 1tk7A1 GLU 4 HB3 0.05 -0.02 0.22 -0.04 1.99 2.20 1tk7A1 GLU 4 HG2 0.04 0.05 0.05 -0.04 2.34 2.43 1tk7A1 GLU 4 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 1tk7A1 PHE 5 H 0.18 0.61 -0.89 -0.55 8.34 7.68 1tk7A1 PHE 5 HA -0.04 0.04 0.53 -0.75 4.62 4.40 1tk7A1 PHE 5 HB2 -0.01 0.06 -0.37 -0.04 3.15 2.78 1tk7A1 PHE 5 HB3 0.05 0.03 -0.15 -0.04 3.06 2.95 1tk7A1 PHE 5 HD2 -0.10 0.05 0.06 -0.04 7.28 7.24 1tk7A1 PHE 5 HE2 -0.13 0.02 0.02 -0.04 7.38 7.25 1tk7A1 PHE 5 HZ -0.12 0.02 0.01 -0.04 7.32 7.20 1tk7A1 HIS 6 H -1.01 0.14 0.11 -0.55 8.41 7.10 1tk7A1 HIS 6 HA -0.36 -0.00 0.30 -0.75 4.63 3.82 1tk7A1 HIS 6 HB2 -0.08 0.28 0.05 -0.04 3.26 3.47 1tk7A1 HIS 6 HB3 -0.12 0.01 0.20 -0.04 3.20 3.25 1tk7A1 HIS 6 HD2 0.09 0.01 -0.22 -0.04 6.97 6.81 1tk7A1 HIS 6 HE1 -0.06 0.04 0.00 -0.04 7.75 7.69 1tk7A1 MET 7 H -0.07 0.00 -0.26 -0.55 8.47 7.59 1tk7A1 MET 7 HA 0.00 0.21 0.43 -0.75 4.52 4.41 1tk7A1 MET 7 HB2 0.02 0.07 -0.03 -0.04 2.15 2.16 1tk7A1 MET 7 HB3 -0.01 -0.10 0.06 -0.04 2.03 1.94 1tk7A1 MET 7 HG2 -0.00 -0.01 -0.05 -0.04 2.63 2.53 1tk7A1 MET 7 HG3 -0.03 0.01 -0.22 -0.04 2.56 2.29 1tk7A1 MET 7 HE3 0.02 0.00 -0.04 -0.04 2.10 2.05 1tk7A1 ASP 8 H -0.06 0.04 -0.14 -0.55 8.40 7.69 1tk7A1 ASP 8 HA -0.04 0.29 0.82 -0.75 4.63 4.95 1tk7A1 ASP 8 HB2 -0.05 -0.01 0.12 -0.04 2.71 2.73 1tk7A1 ASP 8 HB3 -0.06 -0.01 0.18 -0.04 2.70 2.76 1tk7A1 ALA 9 H -0.04 0.35 -0.43 -0.55 8.40 7.74 1tk7A1 ALA 9 HA -0.07 0.10 0.43 -0.75 4.34 4.04 1tk7A1 ALA 9 HB3 -0.05 0.03 0.11 -0.04 1.41 1.46 1tk7A1 LEU 10 H -0.01 0.08 -1.04 -0.55 8.37 6.85 1tk7A1 LEU 10 HA 0.01 0.22 0.62 -0.75 4.35 4.45 1tk7A1 LEU 10 HB2 0.01 0.02 -0.00 -0.04 1.64 1.63 1tk7A1 LEU 10 HB3 -0.00 -0.01 -0.04 -0.04 1.64 1.54 1tk7A1 LEU 10 HG 0.00 0.05 -0.16 -0.04 1.64 1.49 1tk7A1 LEU 10 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 1tk7A1 LEU 10 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.75 1tk7A1 GLY 11 H 0.01 0.12 0.00 -0.55 8.43 8.01 1tk7A1 GLY 11 HA2 0.05 0.03 0.40 -0.51 4.01 3.98 1tk7A1 GLY 11 HA3 0.04 0.01 0.29 -0.51 4.01 3.83 1tk7A1 PRO 12 HA 0.06 -0.13 0.51 -0.51 4.44 4.38 1tk7A1 PRO 12 HB2 0.02 0.05 0.01 -0.04 2.28 2.32 1tk7A1 PRO 12 HB3 0.02 0.05 0.13 -0.04 2.02 2.17 1tk7A1 PRO 12 HG2 -0.03 0.07 0.04 -0.04 2.03 2.07 1tk7A1 PRO 12 HG3 -0.03 -0.01 0.05 -0.04 2.03 1.99 1tk7A1 PRO 12 HD2 -0.00 -0.02 0.04 -0.04 3.68 3.65 1tk7A1 PRO 12 HD3 0.01 0.10 0.14 -0.04 3.65 3.86 1tk7A1 LEU 13 H 0.13 -0.00 0.29 -0.55 8.37 8.24 1tk7A1 LEU 13 HA 0.15 0.32 0.41 -0.75 4.35 4.48 1tk7A1 LEU 13 HB2 0.08 0.20 -0.12 -0.04 1.64 1.76 1tk7A1 LEU 13 HB3 0.11 -0.03 0.10 -0.04 1.64 1.78 1tk7A1 LEU 13 HG 0.11 -0.14 -0.04 -0.04 1.64 1.53 1tk7A1 LEU 13 HD13 0.08 -0.00 -0.06 -0.04 0.93 0.90 1tk7A1 LEU 13 HD23 0.18 -0.02 -0.13 -0.04 0.89 0.88 1tk7A1 PRO 14 HA 0.06 0.23 0.46 -0.51 4.44 4.69 1tk7A1 PRO 14 HB2 0.10 -0.13 0.01 -0.04 2.28 2.22 1tk7A1 PRO 14 HB3 0.07 0.14 0.11 -0.04 2.02 2.31 1tk7A1 PRO 14 HG2 0.17 -0.14 0.12 -0.04 2.03 2.14 1tk7A1 PRO 14 HG3 0.11 0.39 0.13 -0.04 2.03 2.61 1tk7A1 PRO 14 HD2 0.21 -0.28 0.28 -0.04 3.68 3.85 1tk7A1 PRO 14 HD3 0.17 0.09 0.24 -0.04 3.65 4.10 1tk7A1 ASP 15 H 0.10 -0.09 0.03 -0.55 8.40 7.89 1tk7A1 ASP 15 HA 0.05 0.22 0.57 -0.75 4.63 4.72 1tk7A1 ASP 15 HB2 0.04 0.16 -0.16 -0.04 2.71 2.72 1tk7A1 ASP 15 HB3 0.03 -0.14 0.02 -0.04 2.70 2.57 1tk7A1 GLY 16 H 0.00 -0.07 0.26 -0.55 8.43 8.08 1tk7A1 GLY 16 HA2 -0.70 0.26 0.88 -0.51 4.01 3.95 1tk7A1 GLY 16 HA3 -0.45 -0.06 0.35 -0.51 4.01 3.33 1tk7A1 TRP 17 H 0.01 -0.01 0.24 -0.55 7.97 7.67 1tk7A1 TRP 17 HA 0.03 0.06 0.37 -0.75 4.62 4.33 1tk7A1 TRP 17 HB2 0.07 0.02 0.14 -0.04 3.23 3.42 1tk7A1 TRP 17 HB3 0.20 0.06 -0.11 -0.04 3.23 3.33 1tk7A1 TRP 17 HD1 -0.00 0.03 0.06 -0.04 7.22 7.27 1tk7A1 TRP 17 HE1 -0.05 0.04 0.01 -0.04 10.20 10.16 1tk7A1 TRP 17 HE3 0.19 -0.12 -0.22 -0.04 7.59 7.40 1tk7A1 TRP 17 HZ2 -0.09 0.01 -0.02 -0.04 7.44 7.30 1tk7A1 TRP 17 HZ3 0.05 0.13 -0.31 -0.04 7.13 6.97 1tk7A1 TRP 17 HH2 -0.10 0.00 -0.19 -0.04 7.19 6.87 1tk7A1 GLU 18 H 0.50 0.01 0.11 -0.55 8.60 8.68 1tk7A1 GLU 18 HA 0.18 0.05 0.97 -0.75 4.29 4.73 1tk7A1 GLU 18 HB2 0.18 0.10 -0.01 -0.04 2.09 2.32 1tk7A1 GLU 18 HB3 0.17 -0.05 0.23 -0.04 1.99 2.31 1tk7A1 GLU 18 HG2 0.08 -0.01 -0.21 -0.04 2.34 2.16 1tk7A1 GLU 18 HG3 0.10 0.02 0.03 -0.04 2.34 2.44 1tk7A1 LYS 19 H 0.06 0.13 0.16 -0.55 8.42 8.21 1tk7A1 LYS 19 HA -0.36 0.52 1.20 -0.75 4.32 4.92 1tk7A1 LYS 19 HB2 -0.51 0.04 -0.07 -0.04 1.87 1.29 1tk7A1 LYS 19 HB3 -0.23 -0.04 -0.09 -0.04 1.79 1.39 1tk7A1 LYS 19 HG2 0.02 -0.07 0.01 -0.04 1.46 1.37 1tk7A1 LYS 19 HG3 -0.05 -0.01 -0.03 -0.04 1.46 1.33 1tk7A1 LYS 19 HD2 0.10 0.04 -0.11 -0.04 1.69 1.67 1tk7A1 LYS 19 HD3 0.05 -0.03 -0.16 -0.04 1.68 1.49 1tk7A1 LYS 19 HE2 -0.01 -0.03 -0.10 -0.04 2.99 2.81 1tk7A1 LYS 19 HE3 -0.10 0.02 -0.10 -0.04 2.99 2.77 1tk7A1 LYS 20 H -0.19 0.68 0.28 -0.55 8.42 8.64 1tk7A1 LYS 20 HA -0.05 0.15 0.91 -0.75 4.32 4.57 1tk7A1 LYS 20 HB2 -0.02 0.03 -0.10 -0.04 1.87 1.74 1tk7A1 LYS 20 HB3 -0.04 -0.04 0.10 -0.04 1.79 1.77 1tk7A1 LYS 20 HG2 -0.10 0.02 -0.24 -0.04 1.46 1.11 1tk7A1 LYS 20 HG3 -0.04 0.02 0.04 -0.04 1.46 1.43 1tk7A1 LYS 20 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.60 1tk7A1 LYS 20 HD3 -0.06 -0.03 -0.05 -0.04 1.68 1.49 1tk7A1 LYS 20 HE2 -0.05 0.03 -0.02 -0.04 2.99 2.90 1tk7A1 LYS 20 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1tk7A1 ILE 21 H -0.04 0.17 0.10 -0.55 8.25 7.93 1tk7A1 ILE 21 HA -0.02 0.09 0.59 -0.75 4.18 4.08 1tk7A1 ILE 21 HB -0.02 0.02 -0.03 -0.04 1.89 1.82 1tk7A1 ILE 21 HG12 -0.02 0.05 -0.47 -0.04 1.49 1.01 1tk7A1 ILE 21 HG13 -0.01 -0.05 -0.21 -0.04 1.21 0.90 1tk7A1 ILE 21 HG23 -0.02 -0.00 0.01 -0.04 0.93 0.88 1tk7A1 ILE 21 HD13 -0.03 0.01 -0.11 -0.04 0.88 0.72 1tk7A1 GLN 22 H 0.02 0.43 0.22 -0.55 8.47 8.59 1tk7A1 GLN 22 HA -0.07 0.21 0.88 -0.75 4.36 4.63 1tk7A1 GLN 22 HB2 0.07 0.01 0.24 -0.04 2.15 2.43 1tk7A1 GLN 22 HB3 -0.02 -0.07 0.14 -0.04 2.02 2.03 1tk7A1 GLN 22 HG2 -0.27 0.11 -0.01 -0.04 2.40 2.19 1tk7A1 GLN 22 HG3 -0.24 -0.02 0.03 -0.04 2.39 2.12 1tk7A1 GLN 22 HE21 -0.25 -0.01 0.01 -0.04 6.97 6.69 1tk7A1 GLN 22 HE22 -0.19 0.02 0.01 -0.04 7.69 7.48 1tk7A1 SER 23 H -0.03 0.22 0.17 -0.55 8.46 8.27 1tk7A1 SER 23 HA -0.02 0.12 0.28 -0.75 4.49 4.12 1tk7A1 SER 23 HB2 -0.02 0.00 0.07 -0.04 3.95 3.97 1tk7A1 SER 23 HB3 -0.02 0.06 0.12 -0.04 3.93 4.05 1tk7A1 ASP 24 H 0.01 -0.04 -0.63 -0.55 8.40 7.19 1tk7A1 ASP 24 HA -0.01 0.16 0.51 -0.75 4.63 4.53 1tk7A1 ASP 24 HB2 0.01 -0.01 0.04 -0.04 2.71 2.71 1tk7A1 ASP 24 HB3 0.03 -0.08 -0.03 -0.04 2.70 2.58 1tk7A1 ASN 25 H 0.01 0.49 -0.21 -0.55 8.53 8.27 1tk7A1 ASN 25 HA -0.01 0.04 0.19 -0.75 4.76 4.23 1tk7A1 ASN 25 HB2 -0.03 0.01 -0.21 -0.04 2.88 2.61 1tk7A1 ASN 25 HB3 -0.02 0.15 0.35 -0.04 2.79 3.23 1tk7A1 ASN 25 HD21 -0.02 0.02 0.02 -0.04 7.03 7.01 1tk7A1 ASN 25 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.62 1tk7A1 ARG 26 H 0.05 -0.01 -0.00 -0.55 8.46 7.94 1tk7A1 ARG 26 HA 0.10 0.23 0.85 -0.75 4.34 4.77 1tk7A1 ARG 26 HB2 0.10 0.11 -0.04 -0.04 1.90 2.02 1tk7A1 ARG 26 HB3 0.16 -0.11 0.10 -0.04 1.80 1.91 1tk7A1 ARG 26 HG2 0.44 -0.02 -0.30 -0.04 1.67 1.76 1tk7A1 ARG 26 HG3 0.22 -0.07 -0.03 -0.04 1.67 1.75 1tk7A1 ARG 26 HD2 0.24 -0.01 -0.03 -0.04 3.22 3.38 1tk7A1 ARG 26 HD3 0.14 -0.02 -0.05 -0.04 3.22 3.25 1tk7A1 VAL 27 H 0.14 0.33 0.21 -0.55 8.24 8.38 1tk7A1 VAL 27 HA 0.01 0.15 0.86 -0.75 4.13 4.39 1tk7A1 VAL 27 HB -0.00 0.28 0.02 -0.04 2.12 2.38 1tk7A1 VAL 27 HG13 -0.74 -0.01 -0.25 -0.04 0.97 -0.07 1tk7A1 VAL 27 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.77 1tk7A1 TYR 28 H 0.10 0.84 0.41 -0.55 8.29 9.09 1tk7A1 TYR 28 HA 0.15 0.20 0.95 -0.75 4.56 5.11 1tk7A1 TYR 28 HB2 -0.01 0.04 0.17 -0.04 3.06 3.22 1tk7A1 TYR 28 HB3 0.07 -0.00 0.02 -0.04 2.98 3.03 1tk7A1 TYR 28 HD2 0.08 -0.01 -0.17 -0.04 7.15 7.01 1tk7A1 TYR 28 HE2 0.10 -0.02 -0.04 -0.04 6.85 6.85 1tk7A1 PHE 29 H 0.34 0.30 0.35 -0.55 8.34 8.78 1tk7A1 PHE 29 HA 0.20 0.59 1.20 -0.75 4.62 5.86 1tk7A1 PHE 29 HB2 -0.06 -0.11 0.02 -0.04 3.15 2.96 1tk7A1 PHE 29 HB3 0.19 -0.11 -0.05 -0.04 3.06 3.05 1tk7A1 PHE 29 HD2 -0.17 0.20 -0.21 -0.04 7.28 7.05 1tk7A1 PHE 29 HE2 -0.10 0.02 -0.70 -0.04 7.38 6.57 1tk7A1 PHE 29 HZ -0.08 0.19 -0.00 -0.04 7.32 7.39 1tk7A1 VAL 30 H 0.46 0.38 0.35 -0.55 8.24 8.89 1tk7A1 VAL 30 HA 0.25 0.38 1.09 -0.75 4.13 5.09 1tk7A1 VAL 30 HB 0.17 -0.01 0.17 -0.04 2.12 2.40 1tk7A1 VAL 30 HG13 0.08 -0.00 -0.21 -0.04 0.97 0.79 1tk7A1 VAL 30 HG23 0.16 0.01 -0.29 -0.04 0.95 0.79 1tk7A1 ASN 31 H -0.19 0.73 0.29 -0.55 8.53 8.82 1tk7A1 ASN 31 HA -0.43 0.36 0.69 -0.75 4.76 4.63 1tk7A1 ASN 31 HB2 -2.90 0.02 0.02 -0.04 2.88 -0.03 1tk7A1 ASN 31 HB3 -1.04 0.02 0.11 -0.04 2.79 1.84 1tk7A1 ASN 31 HD21 -2.02 0.04 -0.03 -0.04 7.03 4.98 1tk7A1 ASN 31 HD22 -0.63 0.08 -0.02 -0.04 7.74 7.13 1tk7A1 HIS 32 H -0.52 0.59 0.27 -0.55 8.41 8.22 1tk7A1 HIS 32 HA -0.08 0.16 0.78 -0.75 4.63 4.73 1tk7A1 HIS 32 HB2 -0.04 0.03 0.10 -0.04 3.26 3.31 1tk7A1 HIS 32 HB3 -0.03 0.04 0.05 -0.04 3.20 3.22 1tk7A1 HIS 32 HD2 0.00 0.06 0.06 -0.04 6.97 7.05 1tk7A1 HIS 32 HE1 -0.02 0.06 0.06 -0.04 7.75 7.81 1tk7A1 LYS 33 H -0.50 -0.01 0.04 -0.55 8.42 7.40 1tk7A1 LYS 33 HA -0.02 0.18 0.51 -0.75 4.32 4.25 1tk7A1 LYS 33 HB2 -0.26 -0.14 0.06 -0.04 1.87 1.49 1tk7A1 LYS 33 HB3 -0.11 0.08 0.01 -0.04 1.79 1.73 1tk7A1 LYS 33 HG2 -0.06 0.09 0.06 -0.04 1.46 1.51 1tk7A1 LYS 33 HG3 -0.53 -0.12 0.18 -0.04 1.46 0.94 1tk7A1 LYS 33 HD2 -0.12 0.26 -0.13 -0.04 1.69 1.65 1tk7A1 LYS 33 HD3 -0.20 -0.12 -0.07 -0.04 1.68 1.25 1tk7A1 LYS 33 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.82 1tk7A1 LYS 33 HE3 -0.03 0.04 0.00 -0.04 2.99 2.97 1tk7A1 ASN 34 H -0.28 -0.05 -0.16 -0.55 8.53 7.49 1tk7A1 ASN 34 HA -0.10 0.26 0.75 -0.75 4.76 4.92 1tk7A1 ASN 34 HB2 -0.26 -0.08 -0.11 -0.04 2.88 2.39 1tk7A1 ASN 34 HB3 -0.13 0.06 0.03 -0.04 2.79 2.71 1tk7A1 ASN 34 HD21 -0.08 0.03 -0.02 -0.04 7.03 6.92 1tk7A1 ASN 34 HD22 -0.08 0.01 -0.05 -0.04 7.74 7.57 1tk7A1 ARG 35 H -0.17 -0.12 -0.54 -0.55 8.46 7.08 1tk7A1 ARG 35 HA -0.08 0.14 0.43 -0.75 4.34 4.08 1tk7A1 ARG 35 HB2 -0.03 0.05 -0.15 -0.04 1.90 1.72 1tk7A1 ARG 35 HB3 -0.05 0.15 0.07 -0.04 1.80 1.93 1tk7A1 ARG 35 HG2 -0.02 -0.04 -0.09 -0.04 1.67 1.48 1tk7A1 ARG 35 HG3 -0.01 -0.02 -0.02 -0.04 1.67 1.59 1tk7A1 ARG 35 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 1tk7A1 ARG 35 HD3 -0.02 0.00 0.00 -0.04 3.22 3.17 1tk7A1 THR 36 H -0.14 0.41 0.23 -0.55 8.28 8.23 1tk7A1 THR 36 HA -0.04 0.14 0.66 -0.75 4.39 4.40 1tk7A1 THR 36 HB -0.09 0.22 -0.24 -0.04 4.32 4.18 1tk7A1 THR 36 HG23 -0.37 -0.06 -0.15 -0.04 1.22 0.61 1tk7A1 THR 37 H 0.00 0.21 0.21 -0.55 8.28 8.16 1tk7A1 THR 37 HA 0.22 0.58 1.22 -0.75 4.39 5.66 1tk7A1 THR 37 HB -0.02 -0.03 0.09 -0.04 4.32 4.32 1tk7A1 THR 37 HG23 0.08 -0.00 0.06 -0.04 1.22 1.31 1tk7A1 GLN 38 H 0.20 0.44 0.33 -0.55 8.47 8.89 1tk7A1 GLN 38 HA -0.43 0.10 0.77 -0.75 4.36 4.04 1tk7A1 GLN 38 HB2 -0.23 -0.03 -0.07 -0.04 2.15 1.79 1tk7A1 GLN 38 HB3 -0.34 0.09 -0.13 -0.04 2.02 1.60 1tk7A1 GLN 38 HG2 0.14 0.08 -0.60 -0.04 2.40 1.98 1tk7A1 GLN 38 HG3 -0.02 -0.08 -0.09 -0.04 2.39 2.16 1tk7A1 GLN 38 HE21 -0.17 0.36 0.17 -0.04 6.97 7.29 1tk7A1 GLN 38 HE22 -0.28 -0.09 0.11 -0.04 7.69 7.38 1tk7A1 TRP 39 H -0.80 0.13 0.14 -0.55 7.97 6.89 1tk7A1 TRP 39 HA -0.09 0.16 0.80 -0.75 4.62 4.73 1tk7A1 TRP 39 HB2 -0.01 0.04 0.00 -0.04 3.23 3.22 1tk7A1 TRP 39 HB3 -0.21 0.00 0.05 -0.04 3.23 3.03 1tk7A1 TRP 39 HD1 0.12 0.04 0.12 -0.04 7.22 7.45 1tk7A1 TRP 39 HE1 0.14 0.06 0.03 -0.04 10.20 10.39 1tk7A1 TRP 39 HE3 -0.10 -0.01 -0.02 -0.04 7.59 7.43 1tk7A1 TRP 39 HZ2 0.01 0.02 -0.01 -0.04 7.44 7.42 1tk7A1 TRP 39 HZ3 -0.02 0.01 -0.01 -0.04 7.13 7.07 1tk7A1 TRP 39 HH2 -0.00 0.01 0.00 -0.04 7.19 7.16 1tk7A1 GLU 40 H 0.31 0.22 0.04 -0.55 8.60 8.62 1tk7A1 GLU 40 HA 0.20 -0.24 0.50 -0.75 4.29 3.99 1tk7A1 GLU 40 HB2 0.13 0.13 -0.19 -0.04 2.09 2.12 1tk7A1 GLU 40 HB3 -0.06 0.13 0.04 -0.04 1.99 2.06 1tk7A1 GLU 40 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 1tk7A1 GLU 40 HG3 0.07 0.03 0.06 -0.04 2.34 2.46 1tk7A1 ASP 41 H 0.04 0.84 -0.14 -0.55 8.40 8.59 1tk7A1 ASP 41 HA -1.05 0.07 0.29 -0.75 4.63 3.20 1tk7A1 ASP 41 HB2 0.03 0.18 -0.36 -0.04 2.71 2.51 1tk7A1 ASP 41 HB3 -0.11 -0.15 -0.32 -0.04 2.70 2.08 1tk7A1 PRO 42 HA -0.51 0.05 0.41 -0.51 4.44 3.89 1tk7A1 PRO 42 HB2 -0.65 0.00 0.27 -0.04 2.28 1.86 1tk7A1 PRO 42 HB3 -0.97 0.01 0.07 -0.04 2.02 1.09 1tk7A1 PRO 42 HG2 -2.02 0.05 0.05 -0.04 2.03 0.06 1tk7A1 PRO 42 HG3 -2.35 0.02 -0.03 -0.04 2.03 -0.37 1tk7A1 PRO 42 HD2 -0.91 0.17 0.12 -0.04 3.68 3.01 1tk7A1 PRO 42 HD3 -2.65 0.17 0.08 -0.04 3.65 1.21 1tk7A1 ARG 43 H -0.18 0.67 0.22 -0.55 8.46 8.61 1tk7A1 ARG 43 HA -0.06 0.09 0.32 -0.75 4.34 3.93 1tk7A1 ARG 43 HB2 0.04 0.05 -0.01 -0.04 1.90 1.95 1tk7A1 ARG 43 HB3 -0.01 -0.01 -0.23 -0.04 1.80 1.52 1tk7A1 ARG 43 HG2 0.00 0.13 0.21 -0.04 1.67 1.98 1tk7A1 ARG 43 HG3 0.07 0.04 0.06 -0.04 1.67 1.80 1tk7A1 ARG 43 HD2 0.28 -0.05 0.07 -0.04 3.22 3.48 1tk7A1 ARG 43 HD3 0.14 0.04 0.05 -0.04 3.22 3.41 1tk7A1 THR 44 H -0.07 0.71 -0.44 -0.55 8.28 7.94 1tk7A1 THR 44 HA 0.02 0.08 0.32 -0.75 4.39 4.06 1tk7A1 THR 44 HB 0.01 0.03 0.19 -0.04 4.32 4.52 1tk7A1 THR 44 HG23 0.02 0.01 0.15 -0.04 1.22 1.36 1tk7A1 GLN 45 H -0.06 0.01 -0.43 -0.55 8.47 7.44 1tk7A1 GLN 45 HA -0.10 0.06 0.26 -0.75 4.36 3.82 1tk7A1 GLN 45 HB2 -0.06 0.02 0.19 -0.04 2.15 2.26 1tk7A1 GLN 45 HB3 -0.10 0.06 0.05 -0.04 2.02 1.98 1tk7A1 GLN 45 HG2 -0.01 -0.09 -0.79 -0.04 2.40 1.47 1tk7A1 GLN 45 HG3 -0.00 -0.15 0.12 -0.04 2.39 2.31 1tk7A1 GLN 45 HE21 -0.01 0.06 0.00 -0.04 6.97 6.98 1tk7A1 GLN 45 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 1tk7A1 GLY 46 H 0.02 0.06 0.22 -0.55 8.43 8.18 1tk7A1 GLY 46 HA2 0.10 0.13 0.52 -0.51 4.01 4.24 1tk7A1 GLY 46 HA3 0.06 -0.01 0.33 -0.51 4.01 3.88 1tk7A1 GLN 47 H 0.03 -0.00 0.07 -0.55 8.47 8.02 1tk7A1 GLN 47 HA 0.03 0.05 0.36 -0.75 4.36 4.04 1tk7A1 GLN 47 HB2 0.02 0.00 0.16 -0.04 2.15 2.29 1tk7A1 GLN 47 HB3 0.02 -0.02 0.00 -0.04 2.02 1.98 1tk7A1 GLN 47 HG2 0.01 -0.07 0.13 -0.04 2.40 2.43 1tk7A1 GLN 47 HG3 0.01 -0.03 0.05 -0.04 2.39 2.38 1tk7A1 GLN 47 HE21 0.02 -0.07 0.00 -0.04 6.97 6.87 1tk7A1 GLN 47 HE22 0.02 0.03 -0.01 -0.04 7.69 7.68 1tk7A1 GLU 48 H 0.03 0.42 -0.33 -0.55 8.60 8.18 1tk7A1 GLU 48 HA 0.03 0.19 0.14 -0.75 4.29 3.89 1tk7A1 GLU 48 HB2 0.07 0.13 -0.22 -0.04 2.09 2.03 1tk7A1 GLU 48 HB3 0.05 0.12 0.14 -0.04 1.99 2.26 1tk7A1 GLU 48 HG2 0.06 -0.07 0.01 -0.04 2.34 2.29 1tk7A1 GLU 48 HG3 0.07 -0.04 -0.02 -0.04 2.34 2.31 1tk7A1 VAL 49 H 0.01 -0.11 -0.07 -0.55 8.24 7.52 1tk7A1 VAL 49 HA 0.01 0.27 0.63 -0.75 4.13 4.28 1tk7A1 VAL 49 HB 0.01 -0.12 -0.10 -0.04 2.12 1.87 1tk7A1 VAL 49 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.77 1tk7A1 VAL 49 HG23 0.01 0.11 -0.43 -0.04 0.95 0.61 1tk7A1 SER 50 H 0.01 0.04 0.12 -0.55 8.46 8.08 1tk7A1 SER 50 HA 0.01 0.16 0.42 -0.75 4.49 4.33 1tk7A1 SER 50 HB2 0.02 0.01 0.17 -0.04 3.95 4.12 1tk7A1 SER 50 HB3 0.03 -0.00 0.16 -0.04 3.93 4.07 1tk7A1 LEU 51 H -0.00 0.05 -0.13 -0.55 8.37 7.75 1tk7A1 LEU 51 HA -0.01 0.15 0.44 -0.75 4.35 4.18 1tk7A1 LEU 51 HB2 -0.04 -0.05 0.07 -0.04 1.64 1.58 1tk7A1 LEU 51 HB3 -0.04 0.14 0.11 -0.04 1.64 1.81 1tk7A1 LEU 51 HG -0.05 -0.06 0.14 -0.04 1.64 1.63 1tk7A1 LEU 51 HD13 -0.20 0.05 0.08 -0.04 0.93 0.82 1tk7A1 LEU 51 HD23 0.01 -0.03 -0.12 -0.04 0.89 0.72 1tk7A1 ILE 52 H -0.00 0.24 -1.21 -0.55 8.25 6.73 1tk7A1 ILE 52 HA -0.03 0.26 0.71 -0.75 4.18 4.37 1tk7A1 ILE 52 HB -0.01 0.12 -0.05 -0.04 1.89 1.92 1tk7A1 ILE 52 HG12 0.00 -0.39 -0.75 -0.04 1.49 0.31 1tk7A1 ILE 52 HG13 0.01 0.42 -0.37 -0.04 1.21 1.23 1tk7A1 ILE 52 HG23 -0.02 0.02 -0.02 -0.04 0.93 0.87 1tk7A1 ILE 52 HD13 -0.00 0.04 -0.32 -0.04 0.88 0.56 1tk7A1 ASN 53 H -0.00 0.18 -0.10 -0.55 8.53 8.06 1tk7A1 ASN 53 HA -0.01 0.08 0.37 -0.75 4.76 4.45 1tk7A1 ASN 53 HB2 0.00 0.02 0.15 -0.04 2.88 3.01 1tk7A1 ASN 53 HB3 0.00 0.07 0.16 -0.04 2.79 2.98 1tk7A1 ASN 53 HD21 0.00 0.01 -0.06 -0.04 7.03 6.93 1tk7A1 ASN 53 HD22 -0.00 -0.03 -0.04 -0.04 7.74 7.63 1tk7A1 GLU 54 H -0.01 0.00 -0.34 -0.55 8.60 7.71 1tk7A1 GLU 54 HA -0.01 0.21 0.63 -0.75 4.29 4.37 1tk7A1 GLU 54 HB2 -0.00 -0.03 -0.07 -0.04 2.09 1.95 1tk7A1 GLU 54 HB3 -0.00 0.00 0.15 -0.04 1.99 2.09 1tk7A1 GLU 54 HG2 -0.01 0.10 -0.04 -0.04 2.34 2.35 1tk7A1 GLU 54 HG3 -0.00 -0.09 -0.51 -0.04 2.34 1.69 1tk7A1 GLY 55 H -0.02 0.03 -0.49 -0.55 8.43 7.40 1tk7A1 GLY 55 HA2 -0.01 0.23 0.90 -0.51 4.01 4.62 1tk7A1 GLY 55 HA3 -0.02 0.19 0.26 -0.51 4.01 3.92 1tk7A1 PRO 56 HA -0.07 0.12 0.39 -0.51 4.44 4.38 1tk7A1 PRO 56 HB2 -0.02 0.06 0.08 -0.04 2.28 2.36 1tk7A1 PRO 56 HB3 -0.04 -0.01 -0.04 -0.04 2.02 1.89 1tk7A1 PRO 56 HG2 -0.01 0.04 -0.09 -0.04 2.03 1.93 1tk7A1 PRO 56 HG3 -0.02 0.02 -0.06 -0.04 2.03 1.93 1tk7A1 PRO 56 HD2 -0.01 0.07 0.05 -0.04 3.68 3.75 1tk7A1 PRO 56 HD3 -0.02 0.28 -0.29 -0.04 3.65 3.58 1tk7A1 LEU 57 H -0.01 0.13 -0.89 -0.55 8.37 7.06 1tk7A1 LEU 57 HA 0.20 0.16 0.61 -0.75 4.35 4.57 1tk7A1 LEU 57 HB2 0.01 -0.04 -0.11 -0.04 1.64 1.47 1tk7A1 LEU 57 HB3 0.02 -0.05 -0.14 -0.04 1.64 1.43 1tk7A1 LEU 57 HG 0.02 0.12 -0.49 -0.04 1.64 1.25 1tk7A1 LEU 57 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1tk7A1 LEU 57 HD23 -0.01 0.01 0.05 -0.04 0.89 0.90 1tk7A1 PRO 58 HA 0.07 0.29 0.71 -0.51 4.44 5.00 1tk7A1 PRO 58 HB2 -0.08 -0.08 0.23 -0.04 2.28 2.32 1tk7A1 PRO 58 HB3 -0.02 0.07 0.04 -0.04 2.02 2.07 1tk7A1 PRO 58 HG2 -0.03 0.01 0.08 -0.04 2.03 2.04 1tk7A1 PRO 58 HG3 -0.01 0.05 0.03 -0.04 2.03 2.05 1tk7A1 PRO 58 HD2 -0.01 0.23 -0.01 -0.04 3.68 3.85 1tk7A1 PRO 58 HD3 0.00 0.12 0.04 -0.04 3.65 3.77 1tk7A1 PRO 59 HA 0.02 0.06 0.33 -0.51 4.44 4.34 1tk7A1 PRO 59 HB2 0.05 0.00 0.11 -0.04 2.28 2.41 1tk7A1 PRO 59 HB3 -0.04 0.08 -0.02 -0.04 2.02 2.01 1tk7A1 PRO 59 HG2 -0.46 0.00 -0.12 -0.04 2.03 1.41 1tk7A1 PRO 59 HG3 -0.15 0.19 -0.08 -0.04 2.03 1.95 1tk7A1 PRO 59 HD2 0.14 0.04 -0.22 -0.04 3.68 3.60 1tk7A1 PRO 59 HD3 0.01 -0.01 -1.10 -0.04 3.65 2.51 1tk7A1 GLY 60 H 0.01 0.46 -0.82 -0.55 8.43 7.54 1tk7A1 GLY 60 HA2 -0.10 -0.06 0.06 -0.51 4.01 3.40 1tk7A1 GLY 60 HA3 -0.02 0.08 0.49 -0.51 4.01 4.05 1tk7A1 TRP 61 H 0.28 -0.01 -0.36 -0.55 7.97 7.32 1tk7A1 TRP 61 HA -0.01 0.25 0.96 -0.75 4.62 5.07 1tk7A1 TRP 61 HB2 0.10 0.07 -0.07 -0.04 3.23 3.28 1tk7A1 TRP 61 HB3 0.19 -0.05 0.01 -0.04 3.23 3.35 1tk7A1 TRP 61 HD1 -0.03 0.20 -0.51 -0.04 7.22 6.84 1tk7A1 TRP 61 HE1 -0.01 0.01 -0.05 -0.04 10.20 10.12 1tk7A1 TRP 61 HE3 0.26 -0.07 -0.15 -0.04 7.59 7.59 1tk7A1 TRP 61 HZ2 -0.02 0.00 -0.06 -0.04 7.44 7.32 1tk7A1 TRP 61 HZ3 0.05 0.08 -0.16 -0.04 7.13 7.07 1tk7A1 TRP 61 HH2 -0.03 -0.01 -0.10 -0.04 7.19 7.01 1tk7A1 GLU 62 H 0.21 0.53 0.35 -0.55 8.60 9.15 1tk7A1 GLU 62 HA 0.12 0.17 1.05 -0.75 4.29 4.88 1tk7A1 GLU 62 HB2 0.08 0.06 -0.15 -0.04 2.09 2.03 1tk7A1 GLU 62 HB3 0.06 -0.03 -0.00 -0.04 1.99 1.97 1tk7A1 GLU 62 HG2 0.05 0.10 -0.68 -0.04 2.34 1.77 1tk7A1 GLU 62 HG3 0.08 -0.04 -0.02 -0.04 2.34 2.32 1tk7A1 ILE 63 H 0.06 0.13 0.15 -0.55 8.25 8.04 1tk7A1 ILE 63 HA -0.09 0.53 0.85 -0.75 4.18 4.72 1tk7A1 ILE 63 HB -0.03 -0.04 -0.07 -0.04 1.89 1.71 1tk7A1 ILE 63 HG12 0.03 -0.01 0.12 -0.04 1.49 1.59 1tk7A1 ILE 63 HG13 0.11 -0.05 0.12 -0.04 1.21 1.35 1tk7A1 ILE 63 HG23 -0.25 0.03 -0.04 -0.04 0.93 0.63 1tk7A1 ILE 63 HD13 0.02 -0.00 -0.03 -0.04 0.88 0.84 1tk7A1 ARG 64 H 0.08 0.62 0.24 -0.55 8.46 8.85 1tk7A1 ARG 64 HA -0.10 0.15 0.93 -0.75 4.34 4.57 1tk7A1 ARG 64 HB2 0.02 0.06 -0.12 -0.04 1.90 1.83 1tk7A1 ARG 64 HB3 0.09 -0.06 0.05 -0.04 1.80 1.84 1tk7A1 ARG 64 HG2 -0.13 0.02 -0.02 -0.04 1.67 1.49 1tk7A1 ARG 64 HG3 -0.07 -0.01 -0.08 -0.04 1.67 1.48 1tk7A1 ARG 64 HD2 -0.10 0.12 -0.50 -0.04 3.22 2.70 1tk7A1 ARG 64 HD3 -0.11 -0.02 -0.16 -0.04 3.22 2.89 1tk7A1 TYR 65 H -0.47 0.19 0.10 -0.55 8.29 7.56 1tk7A1 TYR 65 HA 0.12 0.46 0.98 -0.75 4.56 5.36 1tk7A1 TYR 65 HB2 0.04 0.04 -0.18 -0.04 3.06 2.92 1tk7A1 TYR 65 HB3 0.02 -0.00 -0.14 -0.04 2.98 2.82 1tk7A1 TYR 65 HD2 0.02 0.02 -0.14 -0.04 7.15 7.01 1tk7A1 TYR 65 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.81 1tk7A1 THR 66 H 0.28 0.62 0.33 -0.55 8.28 8.97 1tk7A1 THR 66 HA 0.10 0.17 0.80 -0.75 4.39 4.71 1tk7A1 THR 66 HB 0.13 -0.07 0.15 -0.04 4.32 4.49 1tk7A1 THR 66 HG23 0.08 0.03 -0.06 -0.04 1.22 1.22 1tk7A1 ALA 67 H 0.10 0.22 0.15 -0.55 8.40 8.32 1tk7A1 ALA 67 HA 0.11 0.12 0.37 -0.75 4.34 4.19 1tk7A1 ALA 67 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 1tk7A1 ALA 68 H 0.09 0.02 -0.42 -0.55 8.40 7.54 1tk7A1 ALA 68 HA 0.05 0.11 0.37 -0.75 4.34 4.11 1tk7A1 ALA 68 HB3 0.07 -0.00 0.03 -0.04 1.41 1.46 1tk7A1 GLY 69 H 0.10 0.61 -0.46 -0.55 8.43 8.13 1tk7A1 GLY 69 HA2 0.05 0.03 0.20 -0.51 4.01 3.78 1tk7A1 GLY 69 HA3 0.03 0.15 0.71 -0.51 4.01 4.38 1tk7A1 GLU 70 H 0.12 0.05 0.07 -0.55 8.60 8.29 1tk7A1 GLU 70 HA -0.03 0.22 0.91 -0.75 4.29 4.63 1tk7A1 GLU 70 HB2 0.03 0.01 -0.05 -0.04 2.09 2.04 1tk7A1 GLU 70 HB3 0.15 -0.10 0.09 -0.04 1.99 2.08 1tk7A1 GLU 70 HG2 -0.37 -0.05 -0.07 -0.04 2.34 1.81 1tk7A1 GLU 70 HG3 -0.68 0.13 -0.26 -0.04 2.34 1.49 1tk7A1 ARG 71 H -0.12 0.21 0.18 -0.55 8.46 8.17 1tk7A1 ARG 71 HA 0.09 0.21 0.83 -0.75 4.34 4.71 1tk7A1 ARG 71 HB2 -0.14 0.01 0.12 -0.04 1.90 1.85 1tk7A1 ARG 71 HB3 -0.11 0.05 -0.08 -0.04 1.80 1.62 1tk7A1 ARG 71 HG2 -0.01 0.01 -0.09 -0.04 1.67 1.54 1tk7A1 ARG 71 HG3 0.11 -0.03 -0.23 -0.04 1.67 1.47 1tk7A1 ARG 71 HD2 -0.02 -0.09 -0.14 -0.04 3.22 2.93 1tk7A1 ARG 71 HD3 -0.05 0.02 -0.02 -0.04 3.22 3.14 1tk7A1 PHE 72 H 0.22 0.54 0.33 -0.55 8.34 8.88 1tk7A1 PHE 72 HA -0.01 0.28 1.03 -0.75 4.62 5.17 1tk7A1 PHE 72 HB2 0.06 -0.03 0.07 -0.04 3.15 3.21 1tk7A1 PHE 72 HB3 0.14 0.07 0.11 -0.04 3.06 3.34 1tk7A1 PHE 72 HD2 0.15 0.12 -0.15 -0.04 7.28 7.36 1tk7A1 PHE 72 HE2 0.11 -0.07 -0.05 -0.04 7.38 7.33 1tk7A1 PHE 72 HZ 0.08 -0.04 -0.06 -0.04 7.32 7.26 1tk7A1 PHE 73 H 0.46 0.92 0.45 -0.55 8.34 9.62 1tk7A1 PHE 73 HA 0.25 0.22 0.90 -0.75 4.62 5.24 1tk7A1 PHE 73 HB2 0.31 0.13 0.06 -0.04 3.15 3.60 1tk7A1 PHE 73 HB3 0.76 -0.09 -0.01 -0.04 3.06 3.67 1tk7A1 PHE 73 HD2 0.09 0.04 -0.16 -0.04 7.28 7.21 1tk7A1 PHE 73 HE2 -0.15 0.02 0.03 -0.04 7.38 7.24 1tk7A1 PHE 73 HZ -0.14 0.19 0.07 -0.04 7.32 7.40 1tk7A1 VAL 74 H 0.50 0.20 0.27 -0.55 8.24 8.66 1tk7A1 VAL 74 HA 0.02 0.41 1.02 -0.75 4.13 4.83 1tk7A1 VAL 74 HB 0.04 -0.06 0.15 -0.04 2.12 2.21 1tk7A1 VAL 74 HG13 -0.07 -0.01 -0.23 -0.04 0.97 0.62 1tk7A1 VAL 74 HG23 0.05 0.05 -0.19 -0.04 0.95 0.82 1tk7A1 ASP 75 H -0.43 0.67 0.33 -0.55 8.40 8.42 1tk7A1 ASP 75 HA -1.24 0.27 1.06 -0.75 4.63 3.96 1tk7A1 ASP 75 HB2 -1.45 0.05 0.13 -0.04 2.71 1.40 1tk7A1 ASP 75 HB3 -2.82 0.10 0.02 -0.04 2.70 -0.05 1tk7A1 HIS 76 H -0.34 0.36 0.22 -0.55 8.41 8.10 1tk7A1 HIS 76 HA -0.19 0.19 0.83 -0.75 4.63 4.71 1tk7A1 HIS 76 HB2 -0.15 0.01 0.12 -0.04 3.26 3.20 1tk7A1 HIS 76 HB3 -0.13 0.05 0.06 -0.04 3.20 3.14 1tk7A1 HIS 76 HD2 -0.14 -0.13 -0.03 -0.04 6.97 6.62 1tk7A1 HIS 76 HE1 0.17 -0.04 0.02 -0.04 7.75 7.86 1tk7A1 ASN 77 H -0.06 0.05 -0.08 -0.55 8.53 7.89 1tk7A1 ASN 77 HA -0.14 0.15 0.48 -0.75 4.76 4.49 1tk7A1 ASN 77 HB2 -0.02 0.00 -0.00 -0.04 2.88 2.82 1tk7A1 ASN 77 HB3 -0.00 0.06 0.06 -0.04 2.79 2.87 1tk7A1 ASN 77 HD21 -0.04 -0.02 0.03 -0.04 7.03 6.96 1tk7A1 ASN 77 HD22 0.03 0.11 0.05 -0.04 7.74 7.89 1tk7A1 THR 78 H -0.12 -0.04 -0.17 -0.55 8.28 7.40 1tk7A1 THR 78 HA -0.06 0.25 0.79 -0.75 4.39 4.62 1tk7A1 THR 78 HB -0.05 -0.01 -0.16 -0.04 4.32 4.06 1tk7A1 THR 78 HG23 -0.02 0.01 0.02 -0.04 1.22 1.20 1tk7A1 ARG 79 H -0.12 -0.14 -0.38 -0.55 8.46 7.27 1tk7A1 ARG 79 HA -0.09 0.10 0.42 -0.75 4.34 4.02 1tk7A1 ARG 79 HB2 -0.07 -0.02 -0.43 -0.04 1.90 1.34 1tk7A1 ARG 79 HB3 -0.06 0.05 0.30 -0.04 1.80 2.05 1tk7A1 ARG 79 HG2 -0.06 -0.00 0.04 -0.04 1.67 1.60 1tk7A1 ARG 79 HG3 -0.06 -0.03 -0.00 -0.04 1.67 1.54 1tk7A1 ARG 79 HD2 -0.04 -0.03 0.06 -0.04 3.22 3.16 1tk7A1 ARG 79 HD3 -0.05 0.01 -0.04 -0.04 3.22 3.10 1tk7A1 ARG 80 H -0.15 0.31 0.17 -0.55 8.46 8.24 1tk7A1 ARG 80 HA -0.03 0.21 0.94 -0.75 4.34 4.71 1tk7A1 ARG 80 HB2 -0.07 -0.14 -0.06 -0.04 1.90 1.59 1tk7A1 ARG 80 HB3 0.02 0.10 -0.19 -0.04 1.80 1.70 1tk7A1 ARG 80 HG2 -0.01 0.10 -0.14 -0.04 1.67 1.59 1tk7A1 ARG 80 HG3 -0.04 -0.06 -0.63 -0.04 1.67 0.89 1tk7A1 ARG 80 HD2 0.04 0.02 -0.09 -0.04 3.22 3.16 1tk7A1 ARG 80 HD3 0.01 0.02 -0.09 -0.04 3.22 3.12 1tk7A1 THR 81 H 0.00 0.22 0.22 -0.55 8.28 8.18 1tk7A1 THR 81 HA 0.10 0.48 1.25 -0.75 4.39 5.46 1tk7A1 THR 81 HB -0.03 -0.03 0.02 -0.04 4.32 4.25 1tk7A1 THR 81 HG23 -0.10 -0.02 0.04 -0.04 1.22 1.10 1tk7A1 THR 82 H 0.31 0.73 0.39 -0.55 8.28 9.16 1tk7A1 THR 82 HA 0.26 0.04 0.51 -0.75 4.39 4.45 1tk7A1 THR 82 HB 0.20 0.14 -0.13 -0.04 4.32 4.48 1tk7A1 THR 82 HG23 0.39 0.04 -0.15 -0.04 1.22 1.45 1tk7A1 PHE 83 H 0.44 0.13 0.13 -0.55 8.34 8.49 1tk7A1 PHE 83 HA 0.25 0.10 0.55 -0.75 4.62 4.77 1tk7A1 PHE 83 HB2 0.19 -0.01 0.14 -0.04 3.15 3.43 1tk7A1 PHE 83 HB3 0.13 -0.06 0.11 -0.04 3.06 3.20 1tk7A1 PHE 83 HD2 -0.11 -0.03 -0.00 -0.04 7.28 7.10 1tk7A1 PHE 83 HE2 -0.09 -0.01 0.00 -0.04 7.38 7.24 1tk7A1 PHE 83 HZ -0.04 -0.00 0.01 -0.04 7.32 7.25 1tk7A1 GLU 84 H 0.27 -0.03 -0.22 -0.55 8.60 8.06 1tk7A1 GLU 84 HA 0.18 0.31 0.74 -0.75 4.29 4.78 1tk7A1 GLU 84 HB2 -0.12 -0.01 0.05 -0.04 2.09 1.97 1tk7A1 GLU 84 HB3 -0.09 0.13 -0.10 -0.04 1.99 1.89 1tk7A1 GLU 84 HG2 0.24 -0.07 -0.07 -0.04 2.34 2.39 1tk7A1 GLU 84 HG3 0.05 -0.01 -0.00 -0.04 2.34 2.34 1tk7A1 ASP 85 H -0.13 0.12 -0.03 -0.55 8.40 7.81 1tk7A1 ASP 85 HA -0.09 -0.01 0.29 -0.75 4.63 4.07 1tk7A1 ASP 85 HB2 0.06 0.44 0.48 -0.04 2.71 3.65 1tk7A1 ASP 85 HB3 0.04 -0.01 -0.08 -0.04 2.70 2.61 1tk7A1 PRO 86 HA -0.57 0.08 0.45 -0.51 4.44 3.89 1tk7A1 PRO 86 HB2 -1.08 0.08 -0.09 -0.04 2.28 1.15 1tk7A1 PRO 86 HB3 -2.12 -0.02 -0.00 -0.04 2.02 -0.16 1tk7A1 PRO 86 HG2 -1.70 0.08 -0.03 -0.04 2.03 0.34 1tk7A1 PRO 86 HG3 -2.35 0.00 -0.06 -0.04 2.03 -0.42 1tk7A1 PRO 86 HD2 -1.41 0.05 -0.62 -0.04 3.68 1.66 1tk7A1 PRO 86 HD3 -0.94 0.14 -0.01 -0.04 3.65 2.80 1tk7A1 ARG 87 H -0.77 0.23 -0.11 -0.55 8.46 7.26 1tk7A1 ARG 87 HA -0.23 0.14 0.53 -0.75 4.34 4.03 1tk7A1 ARG 87 HB2 -0.26 0.04 -0.37 -0.04 1.90 1.27 1tk7A1 ARG 87 HB3 -0.19 0.04 -0.08 -0.04 1.80 1.53 1tk7A1 ARG 87 HG2 -0.11 -0.06 -0.06 -0.04 1.67 1.41 1tk7A1 ARG 87 HG3 -0.13 0.04 0.04 -0.04 1.67 1.58 1tk7A1 ARG 87 HD2 -0.08 -0.09 -0.08 -0.04 3.22 2.93 1tk7A1 ARG 87 HD3 -0.07 -0.02 -0.09 -0.04 3.22 3.00 1tk7A1 PRO 88 HA -0.06 0.10 0.29 -0.51 4.44 4.26 1tk7A1 PRO 88 HB2 -0.04 0.04 0.06 -0.04 2.28 2.29 1tk7A1 PRO 88 HB3 -0.05 -0.01 0.03 -0.04 2.02 1.94 1tk7A1 PRO 88 HG2 -0.05 0.05 0.04 -0.04 2.03 2.02 1tk7A1 PRO 88 HG3 -0.06 0.03 0.02 -0.04 2.03 1.98 1tk7A1 PRO 88 HD2 -0.11 0.14 0.13 -0.04 3.68 3.80 1tk7A1 PRO 88 HD3 -0.13 0.13 0.01 -0.04 3.65 3.62