============================================================================= 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. TYR 7 0.840 28.065 -0.822 22.032 -99.200 -91.000 TYR 16 0.840 36.748 5.998 24.138 -99.200 -91.000 TYR 30 0.840 25.522 1.993 39.426 -99.200 -91.000 PHE 46 1.000 15.445 -0.781 28.014 -99.200 -91.000 PHE 49 1.000 19.764 -4.998 32.956 -99.200 -91.000 TRP 59 1.040 25.202 7.345 11.745 -99.200 -91.000 TRP6 59 1.020 27.309 7.427 10.573 -99.200 -91.000 PHE 70 1.000 19.629 2.573 20.169 -99.200 -91.000 PHE 74 1.000 13.304 5.498 17.992 -99.200 -91.000 PHE 90 1.000 26.054 5.858 25.828 -99.200 -91.000 TYR 97 0.840 27.092 16.146 9.817 -99.200 -91.000 TYR 99 0.840 17.531 18.634 11.735 -99.200 -91.000 PHE 100 1.000 26.464 17.975 18.987 -99.200 -91.000 TRP 139 1.040 25.815 12.189 30.865 -99.200 -91.000 TRP6 139 1.020 25.344 9.949 30.413 -99.200 -91.000 HIS 141 0.900 30.281 12.374 40.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xt6A1 ALA 2 HA -0.17 -0.07 0.25 -0.75 4.34 3.59 1xt6A1 ALA 2 HB3 -0.78 -0.01 0.01 -0.04 1.41 0.59 1xt6A1 LYS 3 H 0.00 0.11 0.22 -0.55 8.42 8.20 1xt6A1 LYS 3 HA 0.11 0.21 0.97 -0.75 4.32 4.85 1xt6A1 LYS 3 HB2 0.02 -0.07 0.34 -0.04 1.87 2.11 1xt6A1 LYS 3 HB3 0.05 0.05 0.04 -0.04 1.79 1.88 1xt6A1 LYS 3 HG2 -0.00 0.03 -0.01 -0.04 1.46 1.43 1xt6A1 LYS 3 HG3 -0.04 -0.03 -0.10 -0.04 1.46 1.25 1xt6A1 LYS 3 HD2 -0.12 0.14 0.08 -0.04 1.69 1.75 1xt6A1 LYS 3 HD3 -0.12 -0.03 0.01 -0.04 1.68 1.49 1xt6A1 LYS 3 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.86 1xt6A1 LYS 3 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.90 1xt6A1 ALA 4 H 0.28 0.84 0.34 -0.55 8.40 9.31 1xt6A1 ALA 4 HA 0.20 0.30 1.05 -0.75 4.34 5.13 1xt6A1 ALA 4 HB3 0.13 -0.02 -0.14 -0.04 1.41 1.34 1xt6A1 LEU 5 H -0.19 0.63 0.37 -0.55 8.37 8.64 1xt6A1 LEU 5 HA -0.35 0.25 0.89 -0.75 4.35 4.38 1xt6A1 LEU 5 HB2 -3.25 0.07 -0.04 -0.04 1.64 -1.62 1xt6A1 LEU 5 HB3 -0.93 0.01 0.19 -0.04 1.64 0.86 1xt6A1 LEU 5 HG -0.29 -0.06 -0.25 -0.04 1.64 1.00 1xt6A1 LEU 5 HD13 -0.17 0.03 -0.07 -0.04 0.93 0.67 1xt6A1 LEU 5 HD23 -0.31 0.02 -0.13 -0.04 0.89 0.43 1xt6A1 ILE 6 H -0.03 0.59 0.32 -0.55 8.25 8.57 1xt6A1 ILE 6 HA 0.09 0.29 0.97 -0.75 4.18 4.77 1xt6A1 ILE 6 HB 0.14 -0.11 0.12 -0.04 1.89 2.00 1xt6A1 ILE 6 HG12 0.09 0.03 -0.14 -0.04 1.49 1.43 1xt6A1 ILE 6 HG13 0.03 0.02 -0.38 -0.04 1.21 0.84 1xt6A1 ILE 6 HG23 0.38 -0.03 -0.19 -0.04 0.93 1.04 1xt6A1 ILE 6 HD13 0.01 -0.00 -0.18 -0.04 0.88 0.66 1xt6A1 VAL 7 H 0.10 0.62 0.25 -0.55 8.24 8.66 1xt6A1 VAL 7 HA 0.05 0.34 0.95 -0.75 4.13 4.71 1xt6A1 VAL 7 HB 0.11 -0.03 0.07 -0.04 2.12 2.23 1xt6A1 VAL 7 HG13 -0.05 0.00 -0.17 -0.04 0.97 0.71 1xt6A1 VAL 7 HG23 0.01 0.02 -0.23 -0.04 0.95 0.72 1xt6A1 TYR 8 H -0.17 0.48 0.29 -0.55 8.29 8.33 1xt6A1 TYR 8 HA 0.11 0.39 1.08 -0.75 4.56 5.39 1xt6A1 TYR 8 HB2 0.09 -0.11 -0.11 -0.04 3.06 2.88 1xt6A1 TYR 8 HB3 0.19 0.08 -0.12 -0.04 2.98 3.09 1xt6A1 TYR 8 HD2 0.12 -0.03 -0.34 -0.04 7.15 6.86 1xt6A1 TYR 8 HE2 0.07 0.05 -0.20 -0.04 6.85 6.73 1xt6A1 GLY 9 H 0.18 0.70 0.31 -0.55 8.43 9.08 1xt6A1 GLY 9 HA2 0.15 0.03 0.61 -0.51 4.01 4.29 1xt6A1 GLY 9 HA3 0.26 0.02 0.34 -0.51 4.01 4.13 1xt6A1 SER 10 H 0.19 0.34 0.07 -0.55 8.46 8.51 1xt6A1 SER 10 HA 0.20 0.11 1.05 -0.75 4.49 5.10 1xt6A1 SER 10 HB2 0.27 0.09 -0.35 -0.04 3.95 3.92 1xt6A1 SER 10 HB3 0.26 0.21 -0.02 -0.04 3.93 4.33 1xt6A1 THR 11 H 0.26 0.11 0.20 -0.55 8.28 8.29 1xt6A1 THR 11 HA -0.00 0.27 0.90 -0.75 4.39 4.81 1xt6A1 THR 11 HB 0.22 -0.02 0.14 -0.04 4.32 4.63 1xt6A1 THR 11 HG23 -0.25 0.05 -0.09 -0.04 1.22 0.89 1xt6A1 THR 12 H 0.20 -0.11 0.14 -0.55 8.28 7.96 1xt6A1 THR 12 HA 0.08 0.35 0.80 -0.75 4.39 4.87 1xt6A1 THR 12 HB 0.10 0.15 0.17 -0.04 4.32 4.70 1xt6A1 THR 12 HG23 0.30 0.01 -0.04 -0.04 1.22 1.45 1xt6A1 GLY 13 H 0.11 -0.02 -0.30 -0.55 8.43 7.68 1xt6A1 GLY 13 HA2 0.08 0.05 0.22 -0.51 4.01 3.86 1xt6A1 GLY 13 HA3 0.06 0.33 0.52 -0.51 4.01 4.41 1xt6A1 ASN 14 H 0.10 0.05 -0.13 -0.55 8.53 7.99 1xt6A1 ASN 14 HA 0.05 0.20 0.47 -0.75 4.76 4.72 1xt6A1 ASN 14 HB2 0.06 -0.10 0.18 -0.04 2.88 2.98 1xt6A1 ASN 14 HB3 0.04 0.11 0.11 -0.04 2.79 3.01 1xt6A1 ASN 14 HD21 0.01 0.08 -0.02 -0.04 7.03 7.06 1xt6A1 ASN 14 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 1xt6A1 THR 15 H 0.10 0.03 0.05 -0.55 8.28 7.91 1xt6A1 THR 15 HA 0.14 0.13 0.31 -0.75 4.39 4.21 1xt6A1 THR 15 HB 0.12 0.03 0.01 -0.04 4.32 4.44 1xt6A1 THR 15 HG23 0.08 0.04 -0.21 -0.04 1.22 1.09 1xt6A1 GLU 16 H 0.05 -0.11 -0.64 -0.55 8.60 7.35 1xt6A1 GLU 16 HA -0.83 0.10 0.23 -0.75 4.29 3.04 1xt6A1 GLU 16 HB2 -0.08 -0.06 -0.06 -0.04 2.09 1.85 1xt6A1 GLU 16 HB3 -0.02 0.02 -0.01 -0.04 1.99 1.94 1xt6A1 GLU 16 HG2 -0.10 0.08 -0.33 -0.04 2.34 1.95 1xt6A1 GLU 16 HG3 -0.49 0.01 -0.09 -0.04 2.34 1.72 1xt6A1 TYR 17 H 0.11 0.59 -0.13 -0.55 8.29 8.32 1xt6A1 TYR 17 HA -0.07 0.10 0.56 -0.75 4.56 4.40 1xt6A1 TYR 17 HB2 -0.03 0.05 0.13 -0.04 3.06 3.17 1xt6A1 TYR 17 HB3 -0.02 0.05 0.20 -0.04 2.98 3.17 1xt6A1 TYR 17 HD2 -0.03 0.03 -0.15 -0.04 7.15 6.96 1xt6A1 TYR 17 HE2 -0.02 0.05 -0.23 -0.04 6.85 6.61 1xt6A1 THR 18 H 0.12 0.40 -0.28 -0.55 8.28 7.97 1xt6A1 THR 18 HA -0.19 0.03 0.39 -0.75 4.39 3.88 1xt6A1 THR 18 HB 0.15 -0.02 0.02 -0.04 4.32 4.43 1xt6A1 THR 18 HG23 -0.24 0.01 -0.12 -0.04 1.22 0.82 1xt6A1 ALA 19 H -0.06 0.40 -0.22 -0.55 8.40 7.97 1xt6A1 ALA 19 HA -0.29 0.04 0.05 -0.75 4.34 3.38 1xt6A1 ALA 19 HB3 0.05 0.02 -0.04 -0.04 1.41 1.40 1xt6A1 GLU 20 H -0.22 0.59 -0.26 -0.55 8.60 8.17 1xt6A1 GLU 20 HA -0.10 0.02 0.37 -0.75 4.29 3.82 1xt6A1 GLU 20 HB2 -0.29 0.13 0.09 -0.04 2.09 1.99 1xt6A1 GLU 20 HB3 -0.13 -0.03 -0.12 -0.04 1.99 1.67 1xt6A1 GLU 20 HG2 -0.06 -0.01 -0.00 -0.04 2.34 2.22 1xt6A1 GLU 20 HG3 -0.15 0.16 0.05 -0.04 2.34 2.36 1xt6A1 THR 21 H -0.41 0.67 -0.19 -0.55 8.28 7.80 1xt6A1 THR 21 HA -0.20 0.07 0.62 -0.75 4.39 4.12 1xt6A1 THR 21 HB -0.36 0.07 0.12 -0.04 4.32 4.11 1xt6A1 THR 21 HG23 -0.13 -0.02 -0.10 -0.04 1.22 0.93 1xt6A1 ILE 22 H -0.24 0.52 -0.19 -0.55 8.25 7.78 1xt6A1 ILE 22 HA -0.09 0.03 0.25 -0.75 4.18 3.62 1xt6A1 ILE 22 HB -0.25 0.06 0.03 -0.04 1.89 1.68 1xt6A1 ILE 22 HG12 -0.03 -0.00 -0.09 -0.04 1.49 1.32 1xt6A1 ILE 22 HG13 -0.29 0.09 -0.02 -0.04 1.21 0.95 1xt6A1 ILE 22 HG23 -0.05 -0.00 -0.21 -0.04 0.93 0.62 1xt6A1 ILE 22 HD13 -0.91 -0.04 -0.21 -0.04 0.88 -0.32 1xt6A1 ALA 23 H -0.11 0.61 -0.17 -0.55 8.40 8.19 1xt6A1 ALA 23 HA -0.04 0.02 0.14 -0.75 4.34 3.71 1xt6A1 ALA 23 HB3 -0.01 0.01 0.02 -0.04 1.41 1.38 1xt6A1 ARG 24 H -0.07 0.62 -0.20 -0.55 8.46 8.26 1xt6A1 ARG 24 HA -0.02 -0.00 0.39 -0.75 4.34 3.95 1xt6A1 ARG 24 HB2 -0.04 -0.03 0.10 -0.04 1.90 1.89 1xt6A1 ARG 24 HB3 -0.07 0.13 0.18 -0.04 1.80 2.00 1xt6A1 ARG 24 HG2 -0.03 -0.05 0.01 -0.04 1.67 1.56 1xt6A1 ARG 24 HG3 -0.02 0.01 -0.09 -0.04 1.67 1.53 1xt6A1 ARG 24 HD2 -0.01 -0.02 0.13 -0.04 3.22 3.28 1xt6A1 ARG 24 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.18 1xt6A1 GLU 25 H -0.06 0.43 -0.33 -0.55 8.60 8.10 1xt6A1 GLU 25 HA -0.03 0.01 0.02 -0.75 4.29 3.54 1xt6A1 GLU 25 HB2 -0.06 0.08 0.14 -0.04 2.09 2.20 1xt6A1 GLU 25 HB3 -0.04 -0.02 -0.06 -0.04 1.99 1.83 1xt6A1 GLU 25 HG2 -0.04 0.22 0.07 -0.04 2.34 2.55 1xt6A1 GLU 25 HG3 -0.01 -0.10 0.04 -0.04 2.34 2.23 1xt6A1 LEU 26 H -0.10 0.57 -0.02 -0.55 8.37 8.28 1xt6A1 LEU 26 HA -0.21 0.03 0.31 -0.75 4.35 3.73 1xt6A1 LEU 26 HB2 -0.12 0.06 -0.09 -0.04 1.64 1.45 1xt6A1 LEU 26 HB3 -0.37 -0.01 -0.18 -0.04 1.64 1.04 1xt6A1 LEU 26 HG -0.19 0.06 -0.05 -0.04 1.64 1.41 1xt6A1 LEU 26 HD13 -0.24 -0.02 -0.21 -0.04 0.93 0.42 1xt6A1 LEU 26 HD23 -0.54 -0.00 -0.13 -0.04 0.89 0.18 1xt6A1 ALA 27 H -0.01 0.54 -0.23 -0.55 8.40 8.15 1xt6A1 ALA 27 HA 0.07 0.25 0.48 -0.75 4.34 4.38 1xt6A1 ALA 27 HB3 0.02 -0.02 0.06 -0.04 1.41 1.43 1xt6A1 ASP 28 H -0.00 0.90 -0.01 -0.55 8.40 8.74 1xt6A1 ASP 28 HA 0.02 0.02 0.58 -0.75 4.63 4.49 1xt6A1 ASP 28 HB2 -0.00 0.12 0.17 -0.04 2.71 2.95 1xt6A1 ASP 28 HB3 0.01 -0.08 0.04 -0.04 2.70 2.62 1xt6A1 ALA 29 H 0.03 0.34 -0.39 -0.55 8.40 7.83 1xt6A1 ALA 29 HA 0.02 0.13 0.77 -0.75 4.34 4.51 1xt6A1 ALA 29 HB3 0.03 -0.01 0.06 -0.04 1.41 1.45 1xt6A1 GLY 30 H 0.07 0.32 -0.39 -0.55 8.43 7.89 1xt6A1 GLY 30 HA2 0.04 0.04 0.22 -0.51 4.01 3.80 1xt6A1 GLY 30 HA3 0.03 0.02 0.37 -0.51 4.01 3.92 1xt6A1 TYR 31 H 0.30 0.37 0.09 -0.55 8.29 8.50 1xt6A1 TYR 31 HA 0.00 0.21 0.58 -0.75 4.56 4.60 1xt6A1 TYR 31 HB2 -0.00 0.05 -0.19 -0.04 3.06 2.88 1xt6A1 TYR 31 HB3 0.02 0.03 -0.24 -0.04 2.98 2.75 1xt6A1 TYR 31 HD2 -0.00 0.01 -0.19 -0.04 7.15 6.92 1xt6A1 TYR 31 HE2 -0.03 -0.02 -0.12 -0.04 6.85 6.64 1xt6A1 GLU 32 H 0.04 0.88 0.43 -0.55 8.60 9.40 1xt6A1 GLU 32 HA 0.08 0.07 0.81 -0.75 4.29 4.49 1xt6A1 GLU 32 HB2 0.06 0.03 0.32 -0.04 2.09 2.46 1xt6A1 GLU 32 HB3 0.07 -0.07 0.01 -0.04 1.99 1.96 1xt6A1 GLU 32 HG2 0.03 -0.05 0.07 -0.04 2.34 2.34 1xt6A1 GLU 32 HG3 0.00 0.15 0.07 -0.04 2.34 2.52 1xt6A1 VAL 33 H 0.10 0.20 0.12 -0.55 8.24 8.10 1xt6A1 VAL 33 HA 0.14 0.33 1.07 -0.75 4.13 4.92 1xt6A1 VAL 33 HB 0.06 -0.04 -0.02 -0.04 2.12 2.08 1xt6A1 VAL 33 HG13 0.04 -0.05 -0.34 -0.04 0.97 0.58 1xt6A1 VAL 33 HG23 0.07 0.07 -0.38 -0.04 0.95 0.66 1xt6A1 ASP 34 H 0.12 0.69 0.32 -0.55 8.40 8.98 1xt6A1 ASP 34 HA 0.11 0.07 0.66 -0.75 4.63 4.71 1xt6A1 ASP 34 HB2 0.33 0.06 0.03 -0.04 2.71 3.09 1xt6A1 ASP 34 HB3 0.06 -0.06 0.28 -0.04 2.70 2.93 1xt6A1 CYS 35 H 0.08 0.21 0.14 -0.55 8.50 8.38 1xt6A1 CYS 35 HA 0.10 0.22 0.88 -0.75 4.58 5.03 1xt6A1 CYS 35 HB2 0.08 0.02 -0.11 -0.04 2.97 2.92 1xt6A1 CYS 35 HB3 0.10 -0.01 0.12 -0.04 2.97 3.14 1xt6A1 ARG 36 H 0.09 0.71 0.40 -0.55 8.46 9.11 1xt6A1 ARG 36 HA 0.03 0.14 0.94 -0.75 4.34 4.69 1xt6A1 ARG 36 HB2 -0.02 -0.01 -0.05 -0.04 1.90 1.77 1xt6A1 ARG 36 HB3 -0.03 0.05 -0.13 -0.04 1.80 1.64 1xt6A1 ARG 36 HG2 0.04 0.06 -0.36 -0.04 1.67 1.37 1xt6A1 ARG 36 HG3 0.03 0.04 -0.37 -0.04 1.67 1.32 1xt6A1 ARG 36 HD2 0.02 -0.01 -0.13 -0.04 3.22 3.05 1xt6A1 ARG 36 HD3 0.04 0.01 -0.10 -0.04 3.22 3.12 1xt6A1 ASP 37 H -0.12 0.19 0.18 -0.55 8.40 8.10 1xt6A1 ASP 37 HA -1.28 0.06 0.56 -0.75 4.63 3.21 1xt6A1 ASP 37 HB2 -0.11 0.09 0.17 -0.04 2.71 2.81 1xt6A1 ASP 37 HB3 -0.12 -0.04 0.16 -0.04 2.70 2.66 1xt6A1 ALA 38 H -0.27 0.69 0.39 -0.55 8.40 8.67 1xt6A1 ALA 38 HA -0.16 0.11 0.15 -0.75 4.34 3.68 1xt6A1 ALA 38 HB3 -0.17 -0.04 -0.16 -0.04 1.41 1.01 1xt6A1 ALA 39 H -0.10 -0.10 -0.27 -0.55 8.40 7.38 1xt6A1 ALA 39 HA -0.06 0.27 0.69 -0.75 4.34 4.48 1xt6A1 ALA 39 HB3 -0.04 -0.03 0.13 -0.04 1.41 1.43 1xt6A1 SER 40 H -0.08 0.16 -0.30 -0.55 8.46 7.70 1xt6A1 SER 40 HA -0.03 0.09 0.41 -0.75 4.49 4.21 1xt6A1 SER 40 HB2 -0.02 0.02 0.13 -0.04 3.95 4.04 1xt6A1 SER 40 HB3 -0.03 -0.13 0.09 -0.04 3.93 3.82 1xt6A1 VAL 41 H -0.08 0.37 -0.40 -0.55 8.24 7.59 1xt6A1 VAL 41 HA -0.03 0.43 1.50 -0.75 4.13 5.27 1xt6A1 VAL 41 HB -0.02 0.04 -0.03 -0.04 2.12 2.07 1xt6A1 VAL 41 HG13 -0.06 0.01 -0.23 -0.04 0.97 0.64 1xt6A1 VAL 41 HG23 -0.09 0.01 -0.29 -0.04 0.95 0.54 1xt6A1 GLU 42 H -0.03 0.28 0.10 -0.55 8.60 8.41 1xt6A1 GLU 42 HA -0.06 0.03 0.77 -0.75 4.29 4.27 1xt6A1 GLU 42 HB2 -0.02 0.05 0.10 -0.04 2.09 2.18 1xt6A1 GLU 42 HB3 -0.04 -0.06 0.07 -0.04 1.99 1.91 1xt6A1 GLU 42 HG2 -0.03 0.06 -0.15 -0.04 2.34 2.17 1xt6A1 GLU 42 HG3 -0.03 -0.00 -0.00 -0.04 2.34 2.27 1xt6A1 ALA 43 H -0.09 0.18 0.08 -0.55 8.40 8.01 1xt6A1 ALA 43 HA -0.17 0.10 0.48 -0.75 4.34 4.00 1xt6A1 ALA 43 HB3 -0.14 0.03 0.03 -0.04 1.41 1.28 1xt6A1 GLY 44 H -0.08 -0.04 -0.32 -0.55 8.43 7.45 1xt6A1 GLY 44 HA2 -0.08 0.08 0.44 -0.51 4.01 3.95 1xt6A1 GLY 44 HA3 -0.05 -0.01 0.28 -0.51 4.01 3.71 1xt6A1 GLY 45 H -0.09 0.58 0.42 -0.55 8.43 8.80 1xt6A1 GLY 45 HA2 -0.04 0.00 0.30 -0.51 4.01 3.76 1xt6A1 GLY 45 HA3 -0.02 -0.02 0.44 -0.51 4.01 3.90 1xt6A1 LEU 46 H -0.11 0.24 -0.90 -0.55 8.37 7.05 1xt6A1 LEU 46 HA 0.09 0.03 0.25 -0.75 4.35 3.97 1xt6A1 LEU 46 HB2 -0.11 0.14 0.05 -0.04 1.64 1.68 1xt6A1 LEU 46 HB3 -0.42 -0.06 0.00 -0.04 1.64 1.12 1xt6A1 LEU 46 HG 0.42 0.01 -0.29 -0.04 1.64 1.73 1xt6A1 LEU 46 HD13 0.10 -0.01 -0.02 -0.04 0.93 0.96 1xt6A1 LEU 46 HD23 0.02 -0.03 -0.19 -0.04 0.89 0.65 1xt6A1 PHE 47 H -0.06 0.36 -0.14 -0.55 8.34 7.95 1xt6A1 PHE 47 HA 0.24 0.20 0.97 -0.75 4.62 5.27 1xt6A1 PHE 47 HB2 0.08 0.12 -0.15 -0.04 3.15 3.15 1xt6A1 PHE 47 HB3 0.12 -0.02 0.03 -0.04 3.06 3.15 1xt6A1 PHE 47 HD2 0.01 0.04 -0.54 -0.04 7.28 6.75 1xt6A1 PHE 47 HE2 -0.01 -0.04 -0.16 -0.04 7.38 7.13 1xt6A1 PHE 47 HZ 0.01 -0.07 -0.14 -0.04 7.32 7.07 1xt6A1 GLU 48 H 0.18 0.79 -0.02 -0.55 8.60 9.01 1xt6A1 GLU 48 HA 0.11 -0.06 0.47 -0.75 4.29 4.06 1xt6A1 GLU 48 HB2 0.06 0.20 0.19 -0.04 2.09 2.50 1xt6A1 GLU 48 HB3 0.03 -0.09 0.05 -0.04 1.99 1.93 1xt6A1 GLU 48 HG2 0.04 -0.05 0.08 -0.04 2.34 2.37 1xt6A1 GLU 48 HG3 0.07 0.03 0.07 -0.04 2.34 2.46 1xt6A1 GLY 49 H 0.03 0.11 0.17 -0.55 8.43 8.20 1xt6A1 GLY 49 HA2 -0.07 -0.03 0.28 -0.51 4.01 3.68 1xt6A1 GLY 49 HA3 -0.19 0.06 0.37 -0.51 4.01 3.75 1xt6A1 PHE 50 H 0.18 0.36 -0.20 -0.55 8.34 8.13 1xt6A1 PHE 50 HA 0.03 0.11 0.88 -0.75 4.62 4.89 1xt6A1 PHE 50 HB2 0.04 0.14 0.04 -0.04 3.15 3.33 1xt6A1 PHE 50 HB3 0.01 0.04 -0.01 -0.04 3.06 3.06 1xt6A1 PHE 50 HD2 0.08 0.03 -0.36 -0.04 7.28 6.99 1xt6A1 PHE 50 HE2 0.07 0.06 -0.11 -0.04 7.38 7.36 1xt6A1 PHE 50 HZ 0.06 -0.09 -0.07 -0.04 7.32 7.17 1xt6A1 ASP 51 H 0.15 0.45 0.40 -0.55 8.40 8.85 1xt6A1 ASP 51 HA 0.06 0.09 0.71 -0.75 4.63 4.73 1xt6A1 ASP 51 HB2 0.06 -0.04 0.19 -0.04 2.71 2.88 1xt6A1 ASP 51 HB3 0.02 0.02 0.16 -0.04 2.70 2.86 1xt6A1 LEU 52 H 0.17 0.35 0.18 -0.55 8.37 8.52 1xt6A1 LEU 52 HA 0.04 0.31 0.74 -0.75 4.35 4.68 1xt6A1 LEU 52 HB2 0.16 0.04 -0.27 -0.04 1.64 1.53 1xt6A1 LEU 52 HB3 0.17 -0.10 -0.04 -0.04 1.64 1.63 1xt6A1 LEU 52 HG -0.01 0.00 -0.32 -0.04 1.64 1.28 1xt6A1 LEU 52 HD13 -0.03 0.03 -0.26 -0.04 0.93 0.63 1xt6A1 LEU 52 HD23 -0.11 -0.02 -0.23 -0.04 0.89 0.48 1xt6A1 VAL 53 H -0.06 0.72 0.39 -0.55 8.24 8.73 1xt6A1 VAL 53 HA -0.23 0.24 1.20 -0.75 4.13 4.59 1xt6A1 VAL 53 HB -0.35 -0.00 0.11 -0.04 2.12 1.84 1xt6A1 VAL 53 HG13 -0.91 -0.04 -0.24 -0.04 0.97 -0.25 1xt6A1 VAL 53 HG23 -0.41 0.01 -0.16 -0.04 0.95 0.35 1xt6A1 LEU 54 H -0.05 0.72 0.41 -0.55 8.37 8.89 1xt6A1 LEU 54 HA 0.17 0.31 0.94 -0.75 4.35 5.02 1xt6A1 LEU 54 HB2 0.22 -0.06 0.05 -0.04 1.64 1.81 1xt6A1 LEU 54 HB3 0.49 -0.07 -0.17 -0.04 1.64 1.85 1xt6A1 LEU 54 HG 0.02 0.03 -0.35 -0.04 1.64 1.29 1xt6A1 LEU 54 HD13 0.05 -0.01 -0.20 -0.04 0.93 0.72 1xt6A1 LEU 54 HD23 0.10 0.03 -0.23 -0.04 0.89 0.75 1xt6A1 LEU 55 H 0.14 0.52 0.38 -0.55 8.37 8.87 1xt6A1 LEU 55 HA 0.08 0.29 0.92 -0.75 4.35 4.89 1xt6A1 LEU 55 HB2 0.07 -0.03 0.09 -0.04 1.64 1.73 1xt6A1 LEU 55 HB3 0.27 -0.05 -0.04 -0.04 1.64 1.78 1xt6A1 LEU 55 HG 0.00 0.04 -0.26 -0.04 1.64 1.38 1xt6A1 LEU 55 HD13 0.33 0.00 -0.12 -0.04 0.93 1.11 1xt6A1 LEU 55 HD23 0.13 0.01 -0.17 -0.04 0.89 0.82 1xt6A1 GLY 56 H -0.22 0.80 0.51 -0.55 8.43 8.97 1xt6A1 GLY 56 HA2 -1.35 0.48 1.06 -0.51 4.01 3.68 1xt6A1 GLY 56 HA3 -1.88 -0.09 0.26 -0.51 4.01 1.78 1xt6A1 CYS 57 H -0.48 0.62 0.40 -0.55 8.50 8.50 1xt6A1 CYS 57 HA -0.27 0.06 1.02 -0.75 4.58 4.63 1xt6A1 CYS 57 HB2 -1.43 0.10 -0.42 -0.04 2.97 1.18 1xt6A1 CYS 57 HB3 -0.57 0.02 -0.04 -0.04 2.97 2.34 1xt6A1 SER 58 H 0.04 0.20 0.33 -0.55 8.46 8.49 1xt6A1 SER 58 HA -0.13 0.21 1.20 -0.75 4.49 5.01 1xt6A1 SER 58 HB2 -0.18 0.13 0.22 -0.04 3.95 4.08 1xt6A1 SER 58 HB3 0.01 -0.16 0.34 -0.04 3.93 4.08 1xt6A1 THR 59 H -0.34 0.33 0.38 -0.55 8.28 8.10 1xt6A1 THR 59 HA -0.11 0.22 0.79 -0.75 4.39 4.54 1xt6A1 THR 59 HB -0.30 -0.03 0.25 -0.04 4.32 4.20 1xt6A1 THR 59 HG23 -0.12 0.08 0.07 -0.04 1.22 1.21 1xt6A1 TRP 60 H 0.08 0.70 0.36 -0.55 7.97 8.57 1xt6A1 TRP 60 HA -0.17 0.16 0.80 -0.75 4.62 4.66 1xt6A1 TRP 60 HB2 -0.06 0.08 -0.12 -0.04 3.23 3.08 1xt6A1 TRP 60 HB3 -0.06 -0.04 0.10 -0.04 3.23 3.18 1xt6A1 TRP 60 HD1 -0.08 0.12 -0.41 -0.04 7.22 6.81 1xt6A1 TRP 60 HE1 -0.04 -0.18 -0.15 -0.04 10.20 9.79 1xt6A1 TRP 60 HE3 -0.06 0.02 0.06 -0.04 7.59 7.58 1xt6A1 TRP 60 HZ2 -0.02 -0.25 0.05 -0.04 7.44 7.19 1xt6A1 TRP 60 HZ3 -0.02 0.06 0.02 -0.04 7.13 7.16 1xt6A1 TRP 60 HH2 -0.01 0.01 0.01 -0.04 7.19 7.16 1xt6A1 GLY 61 H 0.21 0.07 0.12 -0.55 8.43 8.29 1xt6A1 GLY 61 HA2 0.09 -0.03 0.36 -0.51 4.01 3.92 1xt6A1 GLY 61 HA3 0.07 0.50 1.09 -0.51 4.01 5.15 1xt6A1 ASP 62 H 0.07 0.03 0.18 -0.55 8.40 8.13 1xt6A1 ASP 62 HA 0.11 0.19 0.79 -0.75 4.63 4.96 1xt6A1 ASP 62 HB2 0.09 0.04 0.10 -0.04 2.71 2.90 1xt6A1 ASP 62 HB3 0.07 -0.07 0.22 -0.04 2.70 2.88 1xt6A1 ASP 63 H 0.06 0.12 0.14 -0.55 8.40 8.17 1xt6A1 ASP 63 HA 0.05 0.51 1.91 -0.75 4.63 6.35 1xt6A1 ASP 63 HB2 0.09 0.04 0.20 -0.04 2.71 3.00 1xt6A1 ASP 63 HB3 0.04 0.04 0.16 -0.04 2.70 2.91 1xt6A1 SER 64 H 0.11 -0.02 -0.15 -0.55 8.46 7.85 1xt6A1 SER 64 HA 0.16 0.22 0.61 -0.75 4.49 4.72 1xt6A1 SER 64 HB2 0.04 0.08 -0.01 -0.04 3.95 4.02 1xt6A1 SER 64 HB3 0.06 0.05 -0.09 -0.04 3.93 3.91 1xt6A1 ILE 65 H -0.00 0.21 0.05 -0.55 8.25 7.96 1xt6A1 ILE 65 HA 0.05 0.17 0.47 -0.75 4.18 4.12 1xt6A1 ILE 65 HB -0.09 0.03 0.13 -0.04 1.89 1.92 1xt6A1 ILE 65 HG12 0.13 -0.00 -0.10 -0.04 1.49 1.48 1xt6A1 ILE 65 HG13 -0.16 0.00 -0.10 -0.04 1.21 0.91 1xt6A1 ILE 65 HG23 -0.09 -0.01 -0.31 -0.04 0.93 0.47 1xt6A1 ILE 65 HD13 -0.18 0.01 -0.07 -0.04 0.88 0.60 1xt6A1 GLU 66 H 0.05 0.68 0.27 -0.55 8.60 9.05 1xt6A1 GLU 66 HA -0.01 0.29 0.80 -0.75 4.29 4.61 1xt6A1 GLU 66 HB2 0.14 -0.14 -0.16 -0.04 2.09 1.88 1xt6A1 GLU 66 HB3 0.05 0.07 0.00 -0.04 1.99 2.07 1xt6A1 GLU 66 HG2 0.03 0.11 -0.16 -0.04 2.34 2.28 1xt6A1 GLU 66 HG3 0.06 0.02 -0.50 -0.04 2.34 1.88 1xt6A1 LEU 67 H -0.03 0.20 0.02 -0.55 8.37 8.02 1xt6A1 LEU 67 HA 0.01 0.11 0.69 -0.75 4.35 4.41 1xt6A1 LEU 67 HB2 -0.07 0.03 -0.01 -0.04 1.64 1.55 1xt6A1 LEU 67 HB3 0.02 0.02 -0.15 -0.04 1.64 1.49 1xt6A1 LEU 67 HG -0.23 -0.04 -0.06 -0.04 1.64 1.27 1xt6A1 LEU 67 HD13 -0.32 0.01 -0.17 -0.04 0.93 0.40 1xt6A1 LEU 67 HD23 -0.46 0.03 -0.13 -0.04 0.89 0.29 1xt6A1 GLN 68 H 0.08 0.18 0.17 -0.55 8.47 8.36 1xt6A1 GLN 68 HA -0.03 0.04 0.09 -0.75 4.36 3.70 1xt6A1 GLN 68 HB2 0.31 0.15 0.12 -0.04 2.15 2.69 1xt6A1 GLN 68 HB3 0.12 -0.02 0.08 -0.04 2.02 2.16 1xt6A1 GLN 68 HG2 -0.06 0.06 -0.03 -0.04 2.40 2.33 1xt6A1 GLN 68 HG3 0.20 -0.15 -0.24 -0.04 2.39 2.16 1xt6A1 GLN 68 HE21 -0.02 0.12 -0.07 -0.04 6.97 6.97 1xt6A1 GLN 68 HE22 -0.08 0.09 -0.27 -0.04 7.69 7.39 1xt6A1 ASP 69 H -0.24 0.09 0.13 -0.55 8.40 7.83 1xt6A1 ASP 69 HA -0.05 0.16 0.14 -0.75 4.63 4.14 1xt6A1 ASP 69 HB2 -0.18 0.06 0.12 -0.04 2.71 2.66 1xt6A1 ASP 69 HB3 -0.19 -0.08 0.18 -0.04 2.70 2.57 1xt6A1 ASP 70 H -0.02 -0.04 -0.13 -0.55 8.40 7.66 1xt6A1 ASP 70 HA -0.02 0.20 0.33 -0.75 4.63 4.39 1xt6A1 ASP 70 HB2 0.05 -0.18 0.02 -0.04 2.71 2.56 1xt6A1 ASP 70 HB3 -0.01 0.00 -0.01 -0.04 2.70 2.64 1xt6A1 PHE 71 H 0.19 0.29 -0.33 -0.55 8.34 7.94 1xt6A1 PHE 71 HA 0.00 0.14 0.50 -0.75 4.62 4.51 1xt6A1 PHE 71 HB2 0.01 -0.20 0.06 -0.04 3.15 2.97 1xt6A1 PHE 71 HB3 0.01 0.07 -0.09 -0.04 3.06 3.02 1xt6A1 PHE 71 HD2 0.05 -0.08 -0.17 -0.04 7.28 7.04 1xt6A1 PHE 71 HE2 0.08 0.07 -0.18 -0.04 7.38 7.32 1xt6A1 PHE 71 HZ 0.05 0.06 -0.13 -0.04 7.32 7.26 1xt6A1 ILE 72 H 0.11 0.30 -0.27 -0.55 8.25 7.84 1xt6A1 ILE 72 HA 0.22 -0.04 0.12 -0.75 4.18 3.73 1xt6A1 ILE 72 HB 0.04 0.16 0.11 -0.04 1.89 2.16 1xt6A1 ILE 72 HG12 0.06 -0.08 -0.05 -0.04 1.49 1.38 1xt6A1 ILE 72 HG13 0.08 0.04 -0.15 -0.04 1.21 1.14 1xt6A1 ILE 72 HG23 0.09 -0.01 -0.14 -0.04 0.93 0.83 1xt6A1 ILE 72 HD13 0.01 0.01 -0.03 -0.04 0.88 0.84 1xt6A1 PRO 73 HA -0.01 0.04 0.36 -0.51 4.44 4.32 1xt6A1 PRO 73 HB2 -0.07 0.09 0.04 -0.04 2.28 2.30 1xt6A1 PRO 73 HB3 -0.04 0.03 0.05 -0.04 2.02 2.03 1xt6A1 PRO 73 HG2 -0.03 0.09 0.05 -0.04 2.03 2.09 1xt6A1 PRO 73 HG3 -0.02 0.00 0.05 -0.04 2.03 2.02 1xt6A1 PRO 73 HD2 -0.01 0.17 -0.38 -0.04 3.68 3.42 1xt6A1 PRO 73 HD3 0.01 0.10 0.08 -0.04 3.65 3.81 1xt6A1 LEU 74 H -0.17 0.23 -0.27 -0.55 8.37 7.62 1xt6A1 LEU 74 HA -0.17 -0.01 0.30 -0.75 4.35 3.72 1xt6A1 LEU 74 HB2 -0.30 0.05 -0.01 -0.04 1.64 1.34 1xt6A1 LEU 74 HB3 -0.67 0.05 0.05 -0.04 1.64 1.02 1xt6A1 LEU 74 HG -0.33 0.01 -0.50 -0.04 1.64 0.78 1xt6A1 LEU 74 HD13 -0.18 -0.00 -0.13 -0.04 0.93 0.58 1xt6A1 LEU 74 HD23 -0.46 -0.01 -0.14 -0.04 0.89 0.24 1xt6A1 PHE 75 H 0.01 0.51 -0.20 -0.55 8.34 8.10 1xt6A1 PHE 75 HA 0.05 0.01 0.32 -0.75 4.62 4.24 1xt6A1 PHE 75 HB2 0.35 -0.07 -0.02 -0.04 3.15 3.37 1xt6A1 PHE 75 HB3 0.10 0.12 0.07 -0.04 3.06 3.31 1xt6A1 PHE 75 HD2 0.13 -0.00 -0.13 -0.04 7.28 7.23 1xt6A1 PHE 75 HE2 0.04 0.09 -0.14 -0.04 7.38 7.32 1xt6A1 PHE 75 HZ 0.03 0.02 -0.07 -0.04 7.32 7.25 1xt6A1 ASP 76 H 0.05 0.58 -0.24 -0.55 8.40 8.24 1xt6A1 ASP 76 HA -0.15 0.02 0.42 -0.75 4.63 4.17 1xt6A1 ASP 76 HB2 0.01 0.21 0.16 -0.04 2.71 3.05 1xt6A1 ASP 76 HB3 -0.01 -0.04 0.09 -0.04 2.70 2.70 1xt6A1 SER 77 H -0.13 0.43 -0.31 -0.55 8.46 7.90 1xt6A1 SER 77 HA -0.12 0.15 0.44 -0.75 4.49 4.21 1xt6A1 SER 77 HB2 -0.14 0.02 0.07 -0.04 3.95 3.86 1xt6A1 SER 77 HB3 -0.11 -0.07 0.15 -0.04 3.93 3.86 1xt6A1 LEU 78 H -0.25 0.48 -0.41 -0.55 8.37 7.65 1xt6A1 LEU 78 HA -0.20 0.10 0.45 -0.75 4.35 3.94 1xt6A1 LEU 78 HB2 -0.24 0.16 0.06 -0.04 1.64 1.58 1xt6A1 LEU 78 HB3 -0.07 -0.04 -0.07 -0.04 1.64 1.42 1xt6A1 LEU 78 HG -0.10 0.14 -0.04 -0.04 1.64 1.60 1xt6A1 LEU 78 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1xt6A1 LEU 78 HD23 0.13 -0.02 -0.08 -0.04 0.89 0.87 1xt6A1 GLU 79 H -0.14 0.19 -0.22 -0.55 8.60 7.88 1xt6A1 GLU 79 HA -0.07 0.08 0.50 -0.75 4.29 4.05 1xt6A1 GLU 79 HB2 -0.06 0.01 0.01 -0.04 2.09 2.02 1xt6A1 GLU 79 HB3 -0.06 0.04 0.09 -0.04 1.99 2.02 1xt6A1 GLU 79 HG2 -0.09 -0.06 -0.01 -0.04 2.34 2.14 1xt6A1 GLU 79 HG3 -0.06 0.01 -0.01 -0.04 2.34 2.24 1xt6A1 GLU 80 H -0.13 0.41 -0.53 -0.55 8.60 7.79 1xt6A1 GLU 80 HA -0.08 0.09 0.44 -0.75 4.29 3.98 1xt6A1 GLU 80 HB2 -0.13 0.24 0.03 -0.04 2.09 2.19 1xt6A1 GLU 80 HB3 -0.10 -0.11 0.09 -0.04 1.99 1.83 1xt6A1 GLU 80 HG2 -0.06 -0.00 -0.00 -0.04 2.34 2.23 1xt6A1 GLU 80 HG3 -0.08 -0.04 -0.04 -0.04 2.34 2.14 1xt6A1 THR 81 H -0.19 0.31 -0.58 -0.55 8.28 7.27 1xt6A1 THR 81 HA -0.28 0.39 1.24 -0.75 4.39 4.98 1xt6A1 THR 81 HB -1.76 -0.11 -0.08 -0.04 4.32 2.33 1xt6A1 THR 81 HG23 -0.63 0.05 -0.02 -0.04 1.22 0.58 1xt6A1 GLY 82 H -0.08 0.07 0.08 -0.55 8.43 7.94 1xt6A1 GLY 82 HA2 0.02 0.03 0.27 -0.51 4.01 3.82 1xt6A1 GLY 82 HA3 0.05 0.21 0.60 -0.51 4.01 4.35 1xt6A1 ALA 83 H 0.03 0.01 0.10 -0.55 8.40 7.99 1xt6A1 ALA 83 HA 0.27 0.29 0.61 -0.75 4.34 4.76 1xt6A1 ALA 83 HB3 0.21 0.00 0.03 -0.04 1.41 1.61 1xt6A1 GLN 84 H 0.05 -0.05 -0.25 -0.55 8.47 7.67 1xt6A1 GLN 84 HA 0.04 0.16 0.16 -0.75 4.36 3.97 1xt6A1 GLN 84 HB2 0.02 0.01 0.13 -0.04 2.15 2.28 1xt6A1 GLN 84 HB3 0.03 -0.09 0.10 -0.04 2.02 2.02 1xt6A1 GLN 84 HG2 0.01 -0.07 0.03 -0.04 2.40 2.34 1xt6A1 GLN 84 HG3 0.02 -0.03 -0.07 -0.04 2.39 2.27 1xt6A1 GLN 84 HE21 0.02 0.01 0.10 -0.04 6.97 7.06 1xt6A1 GLN 84 HE22 0.02 -0.03 -0.04 -0.04 7.69 7.59 1xt6A1 GLY 85 H 0.04 0.51 -0.01 -0.55 8.43 8.42 1xt6A1 GLY 85 HA2 0.03 0.06 0.38 -0.51 4.01 3.97 1xt6A1 GLY 85 HA3 0.04 0.01 0.46 -0.51 4.01 4.00 1xt6A1 ARG 86 H 0.08 0.25 -0.97 -0.55 8.46 7.27 1xt6A1 ARG 86 HA 0.07 0.08 0.31 -0.75 4.34 4.04 1xt6A1 ARG 86 HB2 0.14 0.12 -0.03 -0.04 1.90 2.09 1xt6A1 ARG 86 HB3 0.10 -0.12 -0.10 -0.04 1.80 1.63 1xt6A1 ARG 86 HG2 0.09 -0.13 -0.14 -0.04 1.67 1.44 1xt6A1 ARG 86 HG3 0.01 0.11 -0.22 -0.04 1.67 1.53 1xt6A1 ARG 86 HD2 0.13 0.01 -0.10 -0.04 3.22 3.22 1xt6A1 ARG 86 HD3 0.10 0.02 0.01 -0.04 3.22 3.30 1xt6A1 LYS 87 H 0.04 0.29 0.24 -0.55 8.42 8.44 1xt6A1 LYS 87 HA 0.02 0.20 0.64 -0.75 4.32 4.42 1xt6A1 LYS 87 HB2 0.02 0.14 0.34 -0.04 1.87 2.33 1xt6A1 LYS 87 HB3 0.01 -0.05 0.16 -0.04 1.79 1.87 1xt6A1 LYS 87 HG2 0.02 0.05 0.05 -0.04 1.46 1.54 1xt6A1 LYS 87 HG3 0.02 0.03 0.17 -0.04 1.46 1.64 1xt6A1 LYS 87 HD2 0.01 -0.04 0.05 -0.04 1.69 1.67 1xt6A1 LYS 87 HD3 0.01 -0.02 0.06 -0.04 1.68 1.68 1xt6A1 LYS 87 HE2 0.01 -0.04 0.08 -0.04 2.99 3.00 1xt6A1 LYS 87 HE3 0.00 0.15 0.09 -0.04 2.99 3.19 1xt6A1 VAL 88 H 0.01 0.67 0.49 -0.55 8.24 8.87 1xt6A1 VAL 88 HA -0.02 0.26 1.15 -0.75 4.13 4.76 1xt6A1 VAL 88 HB 0.01 -0.07 0.03 -0.04 2.12 2.05 1xt6A1 VAL 88 HG13 -0.04 -0.01 -0.32 -0.04 0.97 0.57 1xt6A1 VAL 88 HG23 0.06 -0.02 -0.28 -0.04 0.95 0.67 1xt6A1 ALA 89 H 0.07 0.56 0.46 -0.55 8.40 8.95 1xt6A1 ALA 89 HA 0.13 0.12 0.39 -0.75 4.34 4.23 1xt6A1 ALA 89 HB3 0.15 -0.00 0.05 -0.04 1.41 1.56 1xt6A1 CYS 90 H 0.38 0.24 0.15 -0.55 8.50 8.73 1xt6A1 CYS 90 HA 0.16 0.30 1.27 -0.75 4.58 5.56 1xt6A1 CYS 90 HB2 0.05 -0.09 0.01 -0.04 2.97 2.90 1xt6A1 CYS 90 HB3 -0.06 0.02 0.12 -0.04 2.97 3.00 1xt6A1 PHE 91 H -0.33 0.72 0.55 -0.55 8.34 8.73 1xt6A1 PHE 91 HA -0.37 0.30 0.93 -0.75 4.62 4.72 1xt6A1 PHE 91 HB2 -0.55 -0.05 0.10 -0.04 3.15 2.62 1xt6A1 PHE 91 HB3 -0.94 0.09 -0.21 -0.04 3.06 1.96 1xt6A1 PHE 91 HD2 -0.02 0.00 -0.30 -0.04 7.28 6.92 1xt6A1 PHE 91 HE2 0.03 0.08 -0.27 -0.04 7.38 7.18 1xt6A1 PHE 91 HZ 0.09 -0.01 -0.21 -0.04 7.32 7.15 1xt6A1 GLY 92 H -0.10 0.46 0.32 -0.55 8.43 8.57 1xt6A1 GLY 92 HA2 -0.14 -0.11 0.54 -0.51 4.01 3.80 1xt6A1 GLY 92 HA3 -0.21 0.25 0.34 -0.51 4.01 3.88 1xt6A1 CYS 93 H -0.07 0.04 0.25 -0.55 8.50 8.16 1xt6A1 CYS 93 HA -0.04 0.25 0.74 -0.75 4.58 4.77 1xt6A1 CYS 93 HB2 -0.01 -0.20 0.24 -0.04 2.97 2.96 1xt6A1 CYS 93 HB3 -0.02 0.13 0.12 -0.04 2.97 3.16 1xt6A1 GLY 94 H 0.02 0.86 0.34 -0.55 8.43 9.10 1xt6A1 GLY 94 HA2 -0.22 0.10 0.36 -0.51 4.01 3.74 1xt6A1 GLY 94 HA3 -0.13 -0.14 0.56 -0.51 4.01 3.80 1xt6A1 ASP 95 H 0.36 0.25 0.08 -0.55 8.40 8.54 1xt6A1 ASP 95 HA 0.12 0.03 0.88 -0.75 4.63 4.90 1xt6A1 ASP 95 HB2 0.09 0.14 -0.16 -0.04 2.71 2.73 1xt6A1 ASP 95 HB3 0.34 0.03 0.01 -0.04 2.70 3.05 1xt6A1 SER 96 H -0.45 0.16 0.13 -0.55 8.46 7.76 1xt6A1 SER 96 HA -0.55 0.08 0.52 -0.75 4.49 3.79 1xt6A1 SER 96 HB2 -0.44 0.11 0.12 -0.04 3.95 3.70 1xt6A1 SER 96 HB3 -1.06 -0.00 0.13 -0.04 3.93 2.96 1xt6A1 SER 97 H -0.14 -0.04 -0.42 -0.55 8.46 7.32 1xt6A1 SER 97 HA -0.15 0.20 0.46 -0.75 4.49 4.24 1xt6A1 SER 97 HB2 -0.22 0.05 0.10 -0.04 3.95 3.85 1xt6A1 SER 97 HB3 -0.17 -0.05 0.02 -0.04 3.93 3.70 1xt6A1 TYR 98 H 0.09 0.28 -0.32 -0.55 8.29 7.79 1xt6A1 TYR 98 HA -0.08 0.22 0.97 -0.75 4.56 4.91 1xt6A1 TYR 98 HB2 -0.02 -0.04 -0.10 -0.04 3.06 2.86 1xt6A1 TYR 98 HB3 -0.08 -0.04 -0.04 -0.04 2.98 2.79 1xt6A1 TYR 98 HD2 -0.06 0.03 0.06 -0.04 7.15 7.14 1xt6A1 TYR 98 HE2 -0.08 -0.03 0.01 -0.04 6.85 6.71 1xt6A1 GLU 99 H -0.05 0.16 0.05 -0.55 8.60 8.22 1xt6A1 GLU 99 HA -0.15 0.11 0.29 -0.75 4.29 3.78 1xt6A1 GLU 99 HB2 -0.28 0.01 0.12 -0.04 2.09 1.90 1xt6A1 GLU 99 HB3 -0.80 0.00 0.07 -0.04 1.99 1.22 1xt6A1 GLU 99 HG2 -0.76 -0.01 -0.10 -0.04 2.34 1.43 1xt6A1 GLU 99 HG3 -0.23 0.02 0.08 -0.04 2.34 2.16 1xt6A1 TYR 100 H -0.09 0.08 -0.23 -0.55 8.29 7.49 1xt6A1 TYR 100 HA 0.06 0.27 0.86 -0.75 4.56 4.99 1xt6A1 TYR 100 HB2 -0.01 -0.10 0.00 -0.04 3.06 2.90 1xt6A1 TYR 100 HB3 -0.01 0.01 -0.14 -0.04 2.98 2.79 1xt6A1 TYR 100 HD2 0.01 0.02 -0.24 -0.04 7.15 6.90 1xt6A1 TYR 100 HE2 0.02 0.08 -0.19 -0.04 6.85 6.72 1xt6A1 PHE 101 H 0.24 0.30 -0.01 -0.55 8.34 8.32 1xt6A1 PHE 101 HA 0.01 0.01 -0.12 -0.75 4.62 3.77 1xt6A1 PHE 101 HB2 0.01 0.19 0.06 -0.04 3.15 3.36 1xt6A1 PHE 101 HB3 0.01 0.06 0.13 -0.04 3.06 3.21 1xt6A1 PHE 101 HD2 -0.01 -0.01 -0.27 -0.04 7.28 6.94 1xt6A1 PHE 101 HE2 -0.04 0.05 -0.33 -0.04 7.38 7.02 1xt6A1 PHE 101 HZ -0.04 0.02 -0.67 -0.04 7.32 6.59 1xt6A1 CYS 102 H -0.19 0.01 0.15 -0.55 8.50 7.93 1xt6A1 CYS 102 HA -0.32 -0.02 0.27 -0.75 4.58 3.75 1xt6A1 CYS 102 HB2 -0.75 0.19 -0.29 -0.04 2.97 2.07 1xt6A1 CYS 102 HB3 -0.39 -0.04 0.03 -0.04 2.97 2.54 1xt6A1 GLY 103 H -0.09 0.33 -0.14 -0.55 8.43 7.98 1xt6A1 GLY 103 HA2 -0.07 0.15 0.08 -0.51 4.01 3.66 1xt6A1 GLY 103 HA3 -0.02 0.09 0.15 -0.51 4.01 3.71 1xt6A1 ALA 104 H -0.15 0.01 -0.35 -0.55 8.40 7.36 1xt6A1 ALA 104 HA -0.18 0.14 0.54 -0.75 4.34 4.09 1xt6A1 ALA 104 HB3 -0.19 0.02 -0.17 -0.04 1.41 1.03 1xt6A1 VAL 105 H -0.20 0.22 -0.27 -0.55 8.24 7.44 1xt6A1 VAL 105 HA -0.16 0.06 0.38 -0.75 4.13 3.66 1xt6A1 VAL 105 HB -0.17 0.15 0.01 -0.04 2.12 2.07 1xt6A1 VAL 105 HG13 -0.09 -0.01 -0.25 -0.04 0.97 0.59 1xt6A1 VAL 105 HG23 -0.23 0.00 -0.16 -0.04 0.95 0.52 1xt6A1 ASP 106 H -0.11 0.23 -0.28 -0.55 8.40 7.69 1xt6A1 ASP 106 HA -0.03 0.03 0.13 -0.75 4.63 4.01 1xt6A1 ASP 106 HB2 -0.06 0.09 0.09 -0.04 2.71 2.79 1xt6A1 ASP 106 HB3 -0.03 -0.00 0.05 -0.04 2.70 2.68 1xt6A1 ALA 107 H -0.09 0.45 -0.25 -0.55 8.40 7.96 1xt6A1 ALA 107 HA -0.01 0.02 0.07 -0.75 4.34 3.67 1xt6A1 ALA 107 HB3 -0.17 0.01 0.06 -0.04 1.41 1.27 1xt6A1 ILE 108 H -0.04 0.58 -0.15 -0.55 8.25 8.09 1xt6A1 ILE 108 HA 0.42 0.06 0.45 -0.75 4.18 4.35 1xt6A1 ILE 108 HB -0.03 0.08 0.09 -0.04 1.89 1.99 1xt6A1 ILE 108 HG12 0.34 -0.02 -0.06 -0.04 1.49 1.71 1xt6A1 ILE 108 HG13 -0.11 0.02 -0.02 -0.04 1.21 1.06 1xt6A1 ILE 108 HG23 0.15 -0.00 -0.18 -0.04 0.93 0.85 1xt6A1 ILE 108 HD13 -0.48 -0.04 -0.17 -0.04 0.88 0.15 1xt6A1 GLU 109 H 0.03 0.58 -0.11 -0.55 8.60 8.56 1xt6A1 GLU 109 HA 0.07 0.03 0.38 -0.75 4.29 4.02 1xt6A1 GLU 109 HB2 0.03 0.13 0.14 -0.04 2.09 2.35 1xt6A1 GLU 109 HB3 0.05 -0.01 -0.05 -0.04 1.99 1.94 1xt6A1 GLU 109 HG2 0.07 -0.02 -0.01 -0.04 2.34 2.34 1xt6A1 GLU 109 HG3 0.02 0.09 0.02 -0.04 2.34 2.43 1xt6A1 GLU 110 H 0.05 0.62 -0.05 -0.55 8.60 8.67 1xt6A1 GLU 110 HA 0.05 -0.00 0.42 -0.75 4.29 4.00 1xt6A1 GLU 110 HB2 0.05 0.10 0.12 -0.04 2.09 2.31 1xt6A1 GLU 110 HB3 0.06 0.00 0.01 -0.04 1.99 2.02 1xt6A1 GLU 110 HG2 0.02 -0.02 0.00 -0.04 2.34 2.29 1xt6A1 GLU 110 HG3 0.03 -0.01 0.02 -0.04 2.34 2.34 1xt6A1 LYS 111 H 0.15 0.43 -0.34 -0.55 8.42 8.10 1xt6A1 LYS 111 HA 0.06 0.01 0.10 -0.75 4.32 3.74 1xt6A1 LYS 111 HB2 0.13 -0.03 0.09 -0.04 1.87 2.02 1xt6A1 LYS 111 HB3 0.19 0.09 0.18 -0.04 1.79 2.21 1xt6A1 LYS 111 HG2 -0.06 0.00 -0.17 -0.04 1.46 1.18 1xt6A1 LYS 111 HG3 -0.02 -0.07 0.01 -0.04 1.46 1.33 1xt6A1 LYS 111 HD2 -0.53 0.05 0.01 -0.04 1.69 1.19 1xt6A1 LYS 111 HD3 -0.25 -0.06 -0.01 -0.04 1.68 1.33 1xt6A1 LYS 111 HE2 -0.05 -0.03 0.02 -0.04 2.99 2.89 1xt6A1 LYS 111 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 1xt6A1 LEU 112 H 0.10 0.64 -0.18 -0.55 8.37 8.39 1xt6A1 LEU 112 HA 0.07 -0.01 0.27 -0.75 4.35 3.93 1xt6A1 LEU 112 HB2 0.09 0.07 0.16 -0.04 1.64 1.92 1xt6A1 LEU 112 HB3 0.09 -0.03 -0.11 -0.04 1.64 1.55 1xt6A1 LEU 112 HG 0.15 -0.00 -0.01 -0.04 1.64 1.73 1xt6A1 LEU 112 HD13 0.11 -0.03 -0.17 -0.04 0.93 0.81 1xt6A1 LEU 112 HD23 0.19 -0.01 -0.06 -0.04 0.89 0.97 1xt6A1 LYS 113 H 0.06 0.63 -0.16 -0.55 8.42 8.40 1xt6A1 LYS 113 HA 0.04 0.12 0.40 -0.75 4.32 4.13 1xt6A1 LYS 113 HB2 0.04 0.06 0.05 -0.04 1.87 1.98 1xt6A1 LYS 113 HB3 0.04 0.06 0.11 -0.04 1.79 1.96 1xt6A1 LYS 113 HG2 0.03 -0.00 -0.04 -0.04 1.46 1.41 1xt6A1 LYS 113 HG3 0.03 0.04 0.04 -0.04 1.46 1.53 1xt6A1 LYS 113 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 1xt6A1 LYS 113 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.65 1xt6A1 LYS 113 HE2 0.04 0.00 -0.05 -0.04 2.99 2.94 1xt6A1 LYS 113 HE3 0.04 0.09 -0.14 -0.04 2.99 2.94 1xt6A1 ASN 114 H 0.04 0.48 -0.13 -0.55 8.53 8.38 1xt6A1 ASN 114 HA 0.02 -0.01 0.17 -0.75 4.76 4.18 1xt6A1 ASN 114 HB2 0.02 0.09 0.14 -0.04 2.88 3.09 1xt6A1 ASN 114 HB3 0.01 -0.05 0.06 -0.04 2.79 2.77 1xt6A1 ASN 114 HD21 0.03 -0.08 -0.03 -0.04 7.03 6.91 1xt6A1 ASN 114 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 1xt6A1 LEU 115 H 0.03 0.30 -0.40 -0.55 8.37 7.75 1xt6A1 LEU 115 HA 0.01 0.03 0.32 -0.75 4.35 3.95 1xt6A1 LEU 115 HB2 0.04 0.16 0.08 -0.04 1.64 1.88 1xt6A1 LEU 115 HB3 0.02 -0.13 0.08 -0.04 1.64 1.57 1xt6A1 LEU 115 HG -0.01 0.08 0.00 -0.04 1.64 1.68 1xt6A1 LEU 115 HD13 -0.02 -0.03 -0.19 -0.04 0.93 0.65 1xt6A1 LEU 115 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.81 1xt6A1 GLY 116 H 0.03 0.79 -0.42 -0.55 8.43 8.28 1xt6A1 GLY 116 HA2 0.03 0.01 0.40 -0.51 4.01 3.94 1xt6A1 GLY 116 HA3 0.03 0.01 0.80 -0.51 4.01 4.33 1xt6A1 ALA 117 H 0.05 0.30 -0.28 -0.55 8.40 7.93 1xt6A1 ALA 117 HA 0.06 0.15 0.59 -0.75 4.34 4.38 1xt6A1 ALA 117 HB3 0.07 -0.05 -0.13 -0.04 1.41 1.27 1xt6A1 GLU 118 H 0.04 0.93 0.14 -0.55 8.60 9.17 1xt6A1 GLU 118 HA 0.03 0.26 0.98 -0.75 4.29 4.80 1xt6A1 GLU 118 HB2 0.03 0.10 -0.04 -0.04 2.09 2.14 1xt6A1 GLU 118 HB3 0.02 -0.10 0.22 -0.04 1.99 2.10 1xt6A1 GLU 118 HG2 0.01 -0.04 -0.20 -0.04 2.34 2.07 1xt6A1 GLU 118 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 1xt6A1 ILE 119 H 0.03 0.22 -0.02 -0.55 8.25 7.93 1xt6A1 ILE 119 HA 0.04 0.32 0.83 -0.75 4.18 4.61 1xt6A1 ILE 119 HB 0.04 -0.01 0.12 -0.04 1.89 2.00 1xt6A1 ILE 119 HG12 0.05 -0.05 -0.04 -0.04 1.49 1.41 1xt6A1 ILE 119 HG13 0.07 -0.06 -0.05 -0.04 1.21 1.12 1xt6A1 ILE 119 HG23 0.07 -0.07 -0.24 -0.04 0.93 0.65 1xt6A1 ILE 119 HD13 0.05 0.04 -0.24 -0.04 0.88 0.70 1xt6A1 VAL 120 H -0.00 0.39 0.26 -0.55 8.24 8.34 1xt6A1 VAL 120 HA -0.01 0.14 0.09 -0.75 4.13 3.59 1xt6A1 VAL 120 HB -0.06 -0.04 -0.05 -0.04 2.12 1.93 1xt6A1 VAL 120 HG13 -0.01 0.04 -0.05 -0.04 0.97 0.90 1xt6A1 VAL 120 HG23 -0.09 0.03 -0.13 -0.04 0.95 0.71 1xt6A1 GLN 121 H 0.00 0.11 -0.06 -0.55 8.47 7.98 1xt6A1 GLN 121 HA -0.00 0.19 0.22 -0.75 4.36 4.01 1xt6A1 GLN 121 HB2 -0.27 0.08 -0.05 -0.04 2.15 1.87 1xt6A1 GLN 121 HB3 -0.27 -0.08 -0.02 -0.04 2.02 1.61 1xt6A1 GLN 121 HG2 -0.26 -0.03 -0.03 -0.04 2.40 2.03 1xt6A1 GLN 121 HG3 0.08 -0.07 0.10 -0.04 2.39 2.46 1xt6A1 GLN 121 HE21 -0.06 -0.03 0.05 -0.04 6.97 6.89 1xt6A1 GLN 121 HE22 -0.08 0.36 0.31 -0.04 7.69 8.24 1xt6A1 ASP 122 H 0.10 0.13 0.05 -0.55 8.40 8.13 1xt6A1 ASP 122 HA 0.11 0.00 0.42 -0.75 4.63 4.41 1xt6A1 ASP 122 HB2 0.14 0.00 0.03 -0.04 2.71 2.85 1xt6A1 ASP 122 HB3 0.11 0.03 -0.09 -0.04 2.70 2.71 1xt6A1 GLY 123 H 0.11 0.02 0.11 -0.55 8.43 8.13 1xt6A1 GLY 123 HA2 0.24 0.16 0.18 -0.51 4.01 4.08 1xt6A1 GLY 123 HA3 0.04 -0.07 0.21 -0.51 4.01 3.68 1xt6A1 LEU 124 H -0.43 0.52 0.33 -0.55 8.37 8.25 1xt6A1 LEU 124 HA -0.47 0.13 0.70 -0.75 4.35 3.96 1xt6A1 LEU 124 HB2 -2.93 0.11 0.10 -0.04 1.64 -1.12 1xt6A1 LEU 124 HB3 -1.14 -0.13 0.24 -0.04 1.64 0.58 1xt6A1 LEU 124 HG -0.36 -0.11 -0.27 -0.04 1.64 0.86 1xt6A1 LEU 124 HD13 -0.29 0.02 -0.09 -0.04 0.93 0.52 1xt6A1 LEU 124 HD23 -0.62 -0.02 -0.07 -0.04 0.89 0.14 1xt6A1 ARG 125 H -0.15 0.29 0.05 -0.55 8.46 8.11 1xt6A1 ARG 125 HA -0.27 0.13 0.75 -0.75 4.34 4.19 1xt6A1 ARG 125 HB2 -0.10 0.03 0.07 -0.04 1.90 1.86 1xt6A1 ARG 125 HB3 -0.75 -0.10 -0.15 -0.04 1.80 0.76 1xt6A1 ARG 125 HG2 -0.31 -0.04 -0.18 -0.04 1.67 1.11 1xt6A1 ARG 125 HG3 -0.16 0.04 -0.45 -0.04 1.67 1.05 1xt6A1 ARG 125 HD2 -0.05 0.07 -0.08 -0.04 3.22 3.13 1xt6A1 ARG 125 HD3 -0.16 -0.02 -0.11 -0.04 3.22 2.89 1xt6A1 ILE 126 H -0.12 0.52 0.23 -0.55 8.25 8.32 1xt6A1 ILE 126 HA 0.07 0.18 0.72 -0.75 4.18 4.40 1xt6A1 ILE 126 HB -0.01 -0.10 0.06 -0.04 1.89 1.80 1xt6A1 ILE 126 HG12 -0.04 0.08 -0.16 -0.04 1.49 1.33 1xt6A1 ILE 126 HG13 -0.10 -0.07 -0.46 -0.04 1.21 0.54 1xt6A1 ILE 126 HG23 0.03 0.02 -0.35 -0.04 0.93 0.59 1xt6A1 ILE 126 HD13 -0.06 -0.02 -0.13 -0.04 0.88 0.63 1xt6A1 ASP 127 H 0.17 0.28 0.08 -0.55 8.40 8.38 1xt6A1 ASP 127 HA 0.25 0.10 0.81 -0.75 4.63 5.04 1xt6A1 ASP 127 HB2 -0.27 0.03 0.01 -0.04 2.71 2.44 1xt6A1 ASP 127 HB3 -0.04 0.11 0.18 -0.04 2.70 2.90 1xt6A1 GLY 128 H 0.06 0.52 0.31 -0.55 8.43 8.77 1xt6A1 GLY 128 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 1xt6A1 GLY 128 HA3 -0.01 0.12 0.28 -0.51 4.01 3.88 1xt6A1 ASP 129 H -0.02 0.16 0.13 -0.55 8.40 8.13 1xt6A1 ASP 129 HA -0.03 0.12 0.28 -0.75 4.63 4.24 1xt6A1 ASP 129 HB2 -0.04 0.06 0.13 -0.04 2.71 2.83 1xt6A1 ASP 129 HB3 -0.05 -0.00 0.16 -0.04 2.70 2.77 1xt6A1 PRO 130 HA 0.04 0.12 0.41 -0.51 4.44 4.50 1xt6A1 PRO 130 HB2 0.33 0.07 -0.05 -0.04 2.28 2.59 1xt6A1 PRO 130 HB3 0.12 0.02 0.04 -0.04 2.02 2.16 1xt6A1 PRO 130 HG2 -0.12 0.06 0.14 -0.04 2.03 2.07 1xt6A1 PRO 130 HG3 0.05 -0.13 0.15 -0.04 2.03 2.06 1xt6A1 PRO 130 HD2 -0.08 0.07 0.25 -0.04 3.68 3.88 1xt6A1 PRO 130 HD3 -0.01 0.29 0.24 -0.04 3.65 4.13 1xt6A1 ARG 131 H -0.22 0.11 -0.19 -0.55 8.46 7.60 1xt6A1 ARG 131 HA -0.07 0.10 0.31 -0.75 4.34 3.92 1xt6A1 ARG 131 HB2 -0.20 -0.07 0.04 -0.04 1.90 1.63 1xt6A1 ARG 131 HB3 -0.16 0.10 0.02 -0.04 1.80 1.72 1xt6A1 ARG 131 HG2 -0.66 0.09 0.02 -0.04 1.67 1.07 1xt6A1 ARG 131 HG3 -1.13 -0.11 0.01 -0.04 1.67 0.40 1xt6A1 ARG 131 HD2 -0.26 -0.03 0.02 -0.04 3.22 2.90 1xt6A1 ARG 131 HD3 -0.26 0.08 0.01 -0.04 3.22 3.00 1xt6A1 ALA 132 H -0.04 0.20 -0.37 -0.55 8.40 7.64 1xt6A1 ALA 132 HA -0.01 0.34 1.45 -0.75 4.34 5.36 1xt6A1 ALA 132 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 1xt6A1 ALA 133 H 0.03 0.75 -0.22 -0.55 8.40 8.42 1xt6A1 ALA 133 HA 0.01 0.14 0.75 -0.75 4.34 4.49 1xt6A1 ALA 133 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 1xt6A1 ARG 134 H 0.05 0.15 -0.41 -0.55 8.46 7.70 1xt6A1 ARG 134 HA 0.08 0.00 0.40 -0.75 4.34 4.07 1xt6A1 ARG 134 HB2 0.16 -0.03 0.08 -0.04 1.90 2.07 1xt6A1 ARG 134 HB3 0.07 0.16 0.07 -0.04 1.80 2.06 1xt6A1 ARG 134 HG2 0.04 0.06 -0.54 -0.04 1.67 1.18 1xt6A1 ARG 134 HG3 0.04 -0.07 -0.07 -0.04 1.67 1.52 1xt6A1 ARG 134 HD2 0.05 0.04 -0.02 -0.04 3.22 3.25 1xt6A1 ARG 134 HD3 0.03 0.02 -0.09 -0.04 3.22 3.14 1xt6A1 ASP 135 H 0.03 0.15 -0.43 -0.55 8.40 7.60 1xt6A1 ASP 135 HA 0.02 0.09 0.20 -0.75 4.63 4.19 1xt6A1 ASP 135 HB2 0.01 -0.02 -0.01 -0.04 2.71 2.66 1xt6A1 ASP 135 HB3 0.01 0.04 -0.21 -0.04 2.70 2.51 1xt6A1 ASP 136 H 0.02 0.10 -0.07 -0.55 8.40 7.90 1xt6A1 ASP 136 HA 0.04 0.07 0.48 -0.75 4.63 4.48 1xt6A1 ASP 136 HB2 0.01 0.07 0.04 -0.04 2.71 2.79 1xt6A1 ASP 136 HB3 0.03 0.01 0.02 -0.04 2.70 2.71 1xt6A1 ILE 137 H 0.02 0.30 -0.48 -0.55 8.25 7.55 1xt6A1 ILE 137 HA -0.02 -0.01 0.26 -0.75 4.18 3.65 1xt6A1 ILE 137 HB -0.01 0.13 0.22 -0.04 1.89 2.19 1xt6A1 ILE 137 HG12 -0.10 -0.06 -0.06 -0.04 1.49 1.23 1xt6A1 ILE 137 HG13 -0.01 0.15 -0.07 -0.04 1.21 1.24 1xt6A1 ILE 137 HG23 -0.12 -0.01 -0.19 -0.04 0.93 0.57 1xt6A1 ILE 137 HD13 0.06 -0.03 -0.10 -0.04 0.88 0.77 1xt6A1 VAL 138 H 0.02 0.61 0.12 -0.55 8.24 8.43 1xt6A1 VAL 138 HA 0.03 -0.00 0.45 -0.75 4.13 3.86 1xt6A1 VAL 138 HB 0.02 0.11 0.16 -0.04 2.12 2.36 1xt6A1 VAL 138 HG13 0.03 0.01 -0.21 -0.04 0.97 0.76 1xt6A1 VAL 138 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.94 1xt6A1 GLY 139 H 0.06 0.53 -0.23 -0.55 8.43 8.24 1xt6A1 GLY 139 HA2 0.03 0.04 0.58 -0.51 4.01 4.15 1xt6A1 GLY 139 HA3 0.03 0.04 0.24 -0.51 4.01 3.82 1xt6A1 TRP 140 H 0.25 0.49 -0.19 -0.55 7.97 7.97 1xt6A1 TRP 140 HA -0.00 0.05 0.60 -0.75 4.62 4.51 1xt6A1 TRP 140 HB2 -0.02 0.09 0.16 -0.04 3.23 3.42 1xt6A1 TRP 140 HB3 -0.05 0.04 0.16 -0.04 3.23 3.34 1xt6A1 TRP 140 HD1 0.01 0.00 -0.02 -0.04 7.22 7.17 1xt6A1 TRP 140 HE1 0.02 0.58 -0.09 -0.04 10.20 10.66 1xt6A1 TRP 140 HE3 -0.13 0.06 -0.25 -0.04 7.59 7.22 1xt6A1 TRP 140 HZ2 0.07 -0.03 -0.10 -0.04 7.44 7.33 1xt6A1 TRP 140 HZ3 -0.19 -0.02 -0.21 -0.04 7.13 6.67 1xt6A1 TRP 140 HH2 0.16 -0.03 -0.35 -0.04 7.19 6.93 1xt6A1 ALA 141 H 0.19 0.48 -0.12 -0.55 8.40 8.40 1xt6A1 ALA 141 HA -0.16 0.02 0.12 -0.75 4.34 3.57 1xt6A1 ALA 141 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 1xt6A1 HIS 142 H 0.09 0.54 -0.09 -0.55 8.41 8.40 1xt6A1 HIS 142 HA -0.08 0.03 0.36 -0.75 4.63 4.18 1xt6A1 HIS 142 HB2 -0.03 -0.01 0.09 -0.04 3.26 3.27 1xt6A1 HIS 142 HB3 -0.02 0.01 0.19 -0.04 3.20 3.34 1xt6A1 HIS 142 HD2 -0.01 -0.02 -0.02 -0.04 6.97 6.87 1xt6A1 HIS 142 HE1 -0.02 -0.01 -0.07 -0.04 7.75 7.60 1xt6A1 ASP 143 H 0.07 0.66 -0.30 -0.55 8.40 8.28 1xt6A1 ASP 143 HA 0.24 0.02 0.34 -0.75 4.63 4.47 1xt6A1 ASP 143 HB2 -0.15 0.06 0.08 -0.04 2.71 2.65 1xt6A1 ASP 143 HB3 -0.07 -0.06 -0.01 -0.04 2.70 2.52 1xt6A1 VAL 144 H -0.42 0.58 -0.19 -0.55 8.24 7.66 1xt6A1 VAL 144 HA -0.32 0.03 0.54 -0.75 4.13 3.62 1xt6A1 VAL 144 HB -0.51 -0.08 -0.06 -0.04 2.12 1.43 1xt6A1 VAL 144 HG13 -1.55 0.08 -0.05 -0.04 0.97 -0.59 1xt6A1 VAL 144 HG23 -0.35 -0.00 -0.24 -0.04 0.95 0.32 1xt6A1 ARG 145 H -0.22 0.60 -0.17 -0.55 8.46 8.11 1xt6A1 ARG 145 HA -0.07 0.00 0.26 -0.75 4.34 3.78 1xt6A1 ARG 145 HB2 -0.20 0.15 0.13 -0.04 1.90 1.93 1xt6A1 ARG 145 HB3 -0.05 -0.02 0.02 -0.04 1.80 1.71 1xt6A1 ARG 145 HG2 -0.44 -0.04 -0.07 -0.04 1.67 1.08 1xt6A1 ARG 145 HG3 -0.29 0.12 -0.05 -0.04 1.67 1.41 1xt6A1 ARG 145 HD2 -0.13 0.04 -0.05 -0.04 3.22 3.04 1xt6A1 ARG 145 HD3 -0.31 -0.10 -0.12 -0.04 3.22 2.66 1xt6A1 GLY 146 H -0.09 0.31 -0.37 -0.55 8.43 7.73 1xt6A1 GLY 146 HA2 -0.04 0.03 0.57 -0.51 4.01 4.06 1xt6A1 GLY 146 HA3 -0.03 -0.01 0.32 -0.51 4.01 3.79 1xt6A1 ALA 147 H -0.08 0.43 0.01 -0.55 8.40 8.20 1xt6A1 ALA 147 HA -0.03 -0.06 0.17 -0.75 4.34 3.66 1xt6A1 ALA 147 HB3 -0.08 -0.03 0.13 -0.04 1.41 1.40 1xt6A1 ILE 148 H -0.03 0.06 -1.83 -0.55 8.25 5.89 1xt6A1 ILE 148 HA -0.01 0.09 0.42 -0.75 4.18 3.93 1xt6A1 ILE 148 HB 0.02 0.28 0.02 -0.04 1.89 2.17 1xt6A1 ILE 148 HG12 0.00 0.22 -0.13 -0.04 1.49 1.54 1xt6A1 ILE 148 HG13 0.11 -0.09 -0.09 -0.04 1.21 1.10 1xt6A1 ILE 148 HG23 0.01 -0.03 0.04 -0.04 0.93 0.92 1xt6A1 ILE 148 HD13 -0.00 -0.03 -0.16 -0.04 0.88 0.65