============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 21 0.840 16.860 22.835 7.974 -99.200 -91.000 PHE 23 1.000 23.847 14.134 5.431 -99.200 -91.000 TYR 34 0.840 21.749 15.485 14.971 -99.200 -91.000 TRP 41 1.040 17.692 9.819 6.031 -99.200 -91.000 TRP6 41 1.020 20.015 9.435 5.765 -99.200 -91.000 TYR 65 0.840 34.568 3.472 1.260 -99.200 -91.000 TRP 72 1.040 23.748 3.528 4.534 -99.200 -91.000 TRP6 72 1.020 23.797 5.477 3.187 -99.200 -91.000 TYR 83 0.840 27.517 11.399 -10.355 -99.200 -91.000 TYR 84 0.840 25.714 19.581 -7.015 -99.200 -91.000 TYR 96 0.840 20.282 18.401 -7.067 -99.200 -91.000 TRP 104 1.040 20.071 8.414 -1.761 -99.200 -91.000 TRP6 104 1.020 20.570 9.861 0.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xd6A1 SER 1 HA 0.04 -0.06 0.28 -0.75 4.49 4.00 1xd6A1 SER 1 HB2 0.04 0.00 0.13 -0.04 3.95 4.09 1xd6A1 SER 1 HB3 0.06 0.07 0.09 -0.04 3.93 4.10 1xd6A1 ASP 2 H 0.05 0.07 0.20 -0.55 8.40 8.17 1xd6A1 ASP 2 HA 0.09 0.22 0.85 -0.75 4.63 5.03 1xd6A1 ASP 2 HB2 0.08 0.11 0.22 -0.04 2.71 3.08 1xd6A1 ASP 2 HB3 0.06 0.06 0.18 -0.04 2.70 2.96 1xd6A1 ARG 3 H 0.08 0.16 -0.04 -0.55 8.46 8.11 1xd6A1 ARG 3 HA 0.14 0.24 1.01 -0.75 4.34 4.98 1xd6A1 ARG 3 HB2 0.22 0.08 0.01 -0.04 1.90 2.17 1xd6A1 ARG 3 HB3 0.15 -0.03 -0.21 -0.04 1.80 1.67 1xd6A1 ARG 3 HG2 0.04 -0.09 0.01 -0.04 1.67 1.59 1xd6A1 ARG 3 HG3 0.04 -0.00 -0.21 -0.04 1.67 1.46 1xd6A1 ARG 3 HD2 -0.08 0.01 -0.07 -0.04 3.22 3.04 1xd6A1 ARG 3 HD3 -0.11 0.02 -0.12 -0.04 3.22 2.97 1xd6A1 LEU 4 H 0.18 0.74 0.29 -0.55 8.37 9.03 1xd6A1 LEU 4 HA 0.10 0.15 0.85 -0.75 4.35 4.69 1xd6A1 LEU 4 HB2 0.13 0.04 -0.20 -0.04 1.64 1.57 1xd6A1 LEU 4 HB3 0.14 -0.11 0.07 -0.04 1.64 1.70 1xd6A1 LEU 4 HG 0.10 0.09 -0.29 -0.04 1.64 1.50 1xd6A1 LEU 4 HD13 0.08 -0.01 -0.20 -0.04 0.93 0.76 1xd6A1 LEU 4 HD23 0.11 -0.02 -0.24 -0.04 0.89 0.69 1xd6A1 ASN 5 H 0.09 0.16 0.08 -0.55 8.53 8.31 1xd6A1 ASN 5 HA 0.19 0.11 0.74 -0.75 4.76 5.05 1xd6A1 ASN 5 HB2 0.06 -0.01 0.05 -0.04 2.88 2.94 1xd6A1 ASN 5 HB3 0.08 0.11 0.08 -0.04 2.79 3.01 1xd6A1 ASN 5 HD21 -0.01 -0.00 -0.03 -0.04 7.03 6.95 1xd6A1 ASN 5 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 1xd6A1 ALA 6 H 0.17 0.57 0.23 -0.55 8.40 8.83 1xd6A1 ALA 6 HA 0.12 0.11 0.28 -0.75 4.34 4.09 1xd6A1 ALA 6 HB3 0.19 -0.04 0.03 -0.04 1.41 1.54 1xd6A1 GLY 7 H 0.07 0.62 0.30 -0.55 8.43 8.88 1xd6A1 GLY 7 HA2 0.04 -0.11 0.37 -0.51 4.01 3.81 1xd6A1 GLY 7 HA3 0.05 0.12 0.65 -0.51 4.01 4.32 1xd6A1 LYS 8 H 0.07 0.40 -0.04 -0.55 8.42 8.29 1xd6A1 LYS 8 HA 0.04 0.15 0.84 -0.75 4.32 4.59 1xd6A1 LYS 8 HB2 0.07 0.14 0.04 -0.04 1.87 2.08 1xd6A1 LYS 8 HB3 0.05 -0.01 0.09 -0.04 1.79 1.88 1xd6A1 LYS 8 HG2 0.05 0.03 -0.25 -0.04 1.46 1.25 1xd6A1 LYS 8 HG3 0.05 -0.08 -0.01 -0.04 1.46 1.37 1xd6A1 LYS 8 HD2 0.03 -0.00 0.07 -0.04 1.69 1.74 1xd6A1 LYS 8 HD3 0.03 0.05 -0.03 -0.04 1.68 1.68 1xd6A1 LYS 8 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1xd6A1 LYS 8 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1xd6A1 SER 9 H 0.04 0.25 0.23 -0.55 8.46 8.43 1xd6A1 SER 9 HA 0.06 0.16 0.95 -0.75 4.49 4.91 1xd6A1 SER 9 HB2 0.05 0.10 -0.02 -0.04 3.95 4.04 1xd6A1 SER 9 HB3 0.05 -0.04 -0.17 -0.04 3.93 3.72 1xd6A1 LEU 10 H 0.05 0.47 0.28 -0.55 8.37 8.63 1xd6A1 LEU 10 HA 0.04 0.14 0.88 -0.75 4.35 4.65 1xd6A1 LEU 10 HB2 0.02 -0.10 0.12 -0.04 1.64 1.64 1xd6A1 LEU 10 HB3 0.02 0.08 -0.05 -0.04 1.64 1.65 1xd6A1 LEU 10 HG 0.07 -0.05 -0.22 -0.04 1.64 1.40 1xd6A1 LEU 10 HD13 0.06 0.00 -0.32 -0.04 0.93 0.63 1xd6A1 LEU 10 HD23 0.06 0.03 -0.07 -0.04 0.89 0.87 1xd6A1 GLY 11 H 0.02 0.13 0.07 -0.55 8.43 8.11 1xd6A1 GLY 11 HA2 0.02 0.10 0.60 -0.51 4.01 4.22 1xd6A1 GLY 11 HA3 0.02 0.06 0.34 -0.51 4.01 3.92 1xd6A1 ALA 12 H 0.01 0.10 0.14 -0.55 8.40 8.10 1xd6A1 ALA 12 HA -0.00 0.17 0.42 -0.75 4.34 4.18 1xd6A1 ALA 12 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 1xd6A1 GLY 13 H -0.01 0.68 0.32 -0.55 8.43 8.88 1xd6A1 GLY 13 HA2 -0.00 -0.08 0.33 -0.51 4.01 3.75 1xd6A1 GLY 13 HA3 0.00 0.05 0.54 -0.51 4.01 4.09 1xd6A1 GLY 14 H 0.00 0.50 -0.37 -0.55 8.43 8.02 1xd6A1 GLY 14 HA2 0.02 0.09 0.54 -0.51 4.01 4.15 1xd6A1 GLY 14 HA3 0.02 -0.06 0.27 -0.51 4.01 3.73 1xd6A1 SER 15 H 0.04 0.28 0.24 -0.55 8.46 8.47 1xd6A1 SER 15 HA 0.04 0.11 0.89 -0.75 4.49 4.78 1xd6A1 SER 15 HB2 0.09 0.10 -0.09 -0.04 3.95 4.02 1xd6A1 SER 15 HB3 0.04 -0.05 -0.37 -0.04 3.93 3.51 1xd6A1 LEU 16 H 0.18 0.52 0.33 -0.55 8.37 8.86 1xd6A1 LEU 16 HA 0.12 0.42 0.85 -0.75 4.35 4.98 1xd6A1 LEU 16 HB2 0.27 -0.13 0.05 -0.04 1.64 1.80 1xd6A1 LEU 16 HB3 0.15 0.05 -0.01 -0.04 1.64 1.79 1xd6A1 LEU 16 HG 0.25 -0.06 -0.18 -0.04 1.64 1.61 1xd6A1 LEU 16 HD13 0.20 -0.01 -0.28 -0.04 0.93 0.79 1xd6A1 LEU 16 HD23 0.12 0.01 -0.36 -0.04 0.89 0.62 1xd6A1 ALA 17 H 0.10 0.68 0.24 -0.55 8.40 8.86 1xd6A1 ALA 17 HA 0.13 0.28 0.98 -0.75 4.34 4.98 1xd6A1 ALA 17 HB3 0.06 -0.00 -0.06 -0.04 1.41 1.37 1xd6A1 GLU 18 H 0.09 0.57 -0.01 -0.55 8.60 8.71 1xd6A1 GLU 18 HA 0.04 0.01 0.56 -0.75 4.29 4.15 1xd6A1 GLU 18 HB2 0.12 0.05 -0.38 -0.04 2.09 1.84 1xd6A1 GLU 18 HB3 0.19 -0.05 0.01 -0.04 1.99 2.09 1xd6A1 GLU 18 HG2 0.06 0.01 0.12 -0.04 2.34 2.49 1xd6A1 GLU 18 HG3 0.10 0.08 -0.11 -0.04 2.34 2.36 1xd6A1 GLY 19 H -0.02 0.12 0.10 -0.55 8.43 8.09 1xd6A1 GLY 19 HA2 -0.07 0.02 0.36 -0.51 4.01 3.81 1xd6A1 GLY 19 HA3 -0.18 0.10 0.51 -0.51 4.01 3.92 1xd6A1 PRO 20 HA -0.03 0.15 0.60 -0.51 4.44 4.65 1xd6A1 PRO 20 HB2 -0.02 -0.09 0.14 -0.04 2.28 2.28 1xd6A1 PRO 20 HB3 -0.07 0.02 0.11 -0.04 2.02 2.03 1xd6A1 PRO 20 HG2 -0.54 0.05 -0.02 -0.04 2.03 1.49 1xd6A1 PRO 20 HG3 -0.21 0.02 0.07 -0.04 2.03 1.87 1xd6A1 PRO 20 HD2 -0.66 0.20 0.29 -0.04 3.68 3.47 1xd6A1 PRO 20 HD3 -0.23 0.06 0.22 -0.04 3.65 3.65 1xd6A1 TYR 21 H -0.14 0.53 -0.25 -0.55 8.29 7.88 1xd6A1 TYR 21 HA 0.10 0.29 0.94 -0.75 4.56 5.13 1xd6A1 TYR 21 HB2 0.05 0.04 0.09 -0.04 3.06 3.20 1xd6A1 TYR 21 HB3 0.07 -0.02 -0.00 -0.04 2.98 2.99 1xd6A1 TYR 21 HD2 0.04 0.03 -0.03 -0.04 7.15 7.15 1xd6A1 TYR 21 HE2 0.02 0.05 -0.05 -0.04 6.85 6.83 1xd6A1 LEU 22 H 0.30 0.56 0.33 -0.55 8.37 9.01 1xd6A1 LEU 22 HA 0.20 0.29 0.99 -0.75 4.35 5.07 1xd6A1 LEU 22 HB2 0.13 0.04 -0.19 -0.04 1.64 1.58 1xd6A1 LEU 22 HB3 0.26 -0.06 0.09 -0.04 1.64 1.89 1xd6A1 LEU 22 HG 0.17 -0.04 -0.29 -0.04 1.64 1.44 1xd6A1 LEU 22 HD13 0.08 0.05 -0.10 -0.04 0.93 0.91 1xd6A1 LEU 22 HD23 0.00 -0.02 -0.11 -0.04 0.89 0.73 1xd6A1 PHE 23 H 0.28 0.80 0.26 -0.55 8.34 9.14 1xd6A1 PHE 23 HA 0.12 0.27 1.01 -0.75 4.62 5.27 1xd6A1 PHE 23 HB2 0.07 0.00 -0.07 -0.04 3.15 3.11 1xd6A1 PHE 23 HB3 0.07 -0.06 0.15 -0.04 3.06 3.19 1xd6A1 PHE 23 HD2 0.07 0.02 -0.17 -0.04 7.28 7.15 1xd6A1 PHE 23 HE2 0.06 -0.02 -0.27 -0.04 7.38 7.11 1xd6A1 PHE 23 HZ -0.02 -0.02 -0.23 -0.04 7.32 7.01 1xd6A1 ILE 24 H -0.09 0.59 0.24 -0.55 8.25 8.45 1xd6A1 ILE 24 HA -0.05 0.28 1.07 -0.75 4.18 4.72 1xd6A1 ILE 24 HB 0.08 0.03 -0.29 -0.04 1.89 1.67 1xd6A1 ILE 24 HG12 0.01 -0.18 -0.56 -0.04 1.49 0.73 1xd6A1 ILE 24 HG13 0.00 0.28 -0.31 -0.04 1.21 1.13 1xd6A1 ILE 24 HG23 0.21 -0.00 -0.05 -0.04 0.93 1.04 1xd6A1 ILE 24 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.69 1xd6A1 MET 25 H -0.08 0.70 0.21 -0.55 8.47 8.76 1xd6A1 MET 25 HA -0.13 0.04 0.70 -0.75 4.52 4.38 1xd6A1 MET 25 HB2 -0.08 -0.07 -0.00 -0.04 2.15 1.95 1xd6A1 MET 25 HB3 -0.04 0.17 0.15 -0.04 2.03 2.27 1xd6A1 MET 25 HG2 -0.01 0.06 -0.27 -0.04 2.63 2.37 1xd6A1 MET 25 HG3 -0.03 0.02 -0.37 -0.04 2.56 2.15 1xd6A1 MET 25 HE3 -0.07 0.07 -0.41 -0.04 2.10 1.65 1xd6A1 GLN 26 H -0.06 0.68 0.20 -0.55 8.47 8.74 1xd6A1 GLN 26 HA -0.01 0.11 0.46 -0.75 4.36 4.16 1xd6A1 GLN 26 HB2 -0.02 -0.04 0.13 -0.04 2.15 2.17 1xd6A1 GLN 26 HB3 0.00 -0.13 0.13 -0.04 2.02 1.98 1xd6A1 GLN 26 HG2 0.06 0.03 -0.08 -0.04 2.40 2.37 1xd6A1 GLN 26 HG3 0.03 0.18 -0.03 -0.04 2.39 2.52 1xd6A1 GLN 26 HE21 0.05 0.04 -0.03 -0.04 6.97 6.99 1xd6A1 GLN 26 HE22 0.00 -0.16 -0.01 -0.04 7.69 7.49 1xd6A1 ASN 27 H -0.00 0.22 0.20 -0.55 8.53 8.40 1xd6A1 ASN 27 HA -0.01 0.10 0.58 -0.75 4.76 4.68 1xd6A1 ASN 27 HB2 -0.00 0.04 0.14 -0.04 2.88 3.02 1xd6A1 ASN 27 HB3 -0.00 0.05 0.15 -0.04 2.79 2.95 1xd6A1 ASN 27 HD21 -0.00 0.03 -0.09 -0.04 7.03 6.92 1xd6A1 ASN 27 HD22 -0.00 0.01 -0.10 -0.04 7.74 7.61 1xd6A1 ASP 28 H -0.01 0.04 -0.24 -0.55 8.40 7.64 1xd6A1 ASP 28 HA -0.01 0.26 0.76 -0.75 4.63 4.88 1xd6A1 ASP 28 HB2 -0.02 0.01 0.21 -0.04 2.71 2.87 1xd6A1 ASP 28 HB3 -0.01 0.06 0.09 -0.04 2.70 2.80 1xd6A1 CYS 29 H -0.02 0.43 -0.62 -0.55 8.50 7.74 1xd6A1 CYS 29 HA -0.03 0.08 0.15 -0.75 4.58 4.02 1xd6A1 CYS 29 HB2 -0.02 0.17 -0.33 -0.04 2.97 2.75 1xd6A1 CYS 29 HB3 -0.03 0.25 0.18 -0.04 2.97 3.33 1xd6A1 ASN 30 H -0.06 -0.04 -0.58 -0.55 8.53 7.31 1xd6A1 ASN 30 HA -0.16 -0.02 0.55 -0.75 4.76 4.37 1xd6A1 ASN 30 HB2 -0.08 0.03 -0.04 -0.04 2.88 2.75 1xd6A1 ASN 30 HB3 -0.08 0.04 -0.08 -0.04 2.79 2.62 1xd6A1 ASN 30 HD21 -0.16 0.04 -0.02 -0.04 7.03 6.85 1xd6A1 ASN 30 HD22 -0.09 0.08 -0.05 -0.04 7.74 7.64 1xd6A1 LEU 31 H -0.29 0.04 0.14 -0.55 8.37 7.71 1xd6A1 LEU 31 HA -0.21 0.33 0.93 -0.75 4.35 4.65 1xd6A1 LEU 31 HB2 -0.26 0.05 -0.05 -0.04 1.64 1.33 1xd6A1 LEU 31 HB3 -0.33 -0.12 0.13 -0.04 1.64 1.28 1xd6A1 LEU 31 HG -0.26 0.01 -0.34 -0.04 1.64 1.01 1xd6A1 LEU 31 HD13 -0.61 0.06 -0.31 -0.04 0.93 0.03 1xd6A1 LEU 31 HD23 -0.03 -0.00 -0.19 -0.04 0.89 0.62 1xd6A1 VAL 32 H -0.16 0.64 0.25 -0.55 8.24 8.43 1xd6A1 VAL 32 HA -0.01 0.27 1.21 -0.75 4.13 4.85 1xd6A1 VAL 32 HB -0.09 0.01 0.00 -0.04 2.12 2.00 1xd6A1 VAL 32 HG13 -0.58 0.04 -0.12 -0.04 0.97 0.27 1xd6A1 VAL 32 HG23 -0.12 -0.03 -0.30 -0.04 0.95 0.46 1xd6A1 LEU 33 H 0.24 0.69 0.36 -0.55 8.37 9.11 1xd6A1 LEU 33 HA 0.33 0.31 1.13 -0.75 4.35 5.37 1xd6A1 LEU 33 HB2 0.38 -0.06 0.03 -0.04 1.64 1.95 1xd6A1 LEU 33 HB3 0.27 -0.10 0.18 -0.04 1.64 1.95 1xd6A1 LEU 33 HG 0.05 -0.00 -0.30 -0.04 1.64 1.34 1xd6A1 LEU 33 HD13 0.10 0.04 -0.13 -0.04 0.93 0.90 1xd6A1 LEU 33 HD23 -0.15 0.02 -0.07 -0.04 0.89 0.65 1xd6A1 TYR 34 H 0.28 0.91 0.36 -0.55 8.29 9.29 1xd6A1 TYR 34 HA 0.10 0.23 0.85 -0.75 4.56 4.98 1xd6A1 TYR 34 HB2 0.10 -0.04 0.11 -0.04 3.06 3.20 1xd6A1 TYR 34 HB3 0.09 0.23 -0.31 -0.04 2.98 2.94 1xd6A1 TYR 34 HD2 0.06 0.03 -0.47 -0.04 7.15 6.73 1xd6A1 TYR 34 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.70 1xd6A1 ASP 35 H 0.18 0.79 0.16 -0.55 8.40 8.97 1xd6A1 ASP 35 HA 0.39 0.12 0.73 -0.75 4.63 5.11 1xd6A1 ASP 35 HB2 0.08 0.03 0.06 -0.04 2.71 2.83 1xd6A1 ASP 35 HB3 0.12 -0.05 0.22 -0.04 2.70 2.96 1xd6A1 ASN 36 H 0.20 0.74 0.07 -0.55 8.53 9.00 1xd6A1 ASN 36 HA 0.07 0.11 0.38 -0.75 4.76 4.57 1xd6A1 ASN 36 HB2 0.07 -0.01 -0.01 -0.04 2.88 2.89 1xd6A1 ASN 36 HB3 0.08 -0.07 0.35 -0.04 2.79 3.11 1xd6A1 ASN 36 HD21 0.02 0.00 0.02 -0.04 7.03 7.03 1xd6A1 ASN 36 HD22 0.03 -0.00 0.05 -0.04 7.74 7.78 1xd6A1 ASN 37 H 0.08 0.13 0.25 -0.55 8.53 8.45 1xd6A1 ASN 37 HA 0.01 0.19 0.76 -0.75 4.76 4.96 1xd6A1 ASN 37 HB2 0.03 -0.01 0.10 -0.04 2.88 2.96 1xd6A1 ASN 37 HB3 0.02 -0.01 0.03 -0.04 2.79 2.78 1xd6A1 ASN 37 HD21 0.04 -0.00 -0.06 -0.04 7.03 6.97 1xd6A1 ASN 37 HD22 0.04 -0.02 -0.06 -0.04 7.74 7.66 1xd6A1 ARG 38 H 0.16 0.52 0.03 -0.55 8.46 8.62 1xd6A1 ARG 38 HA 0.13 0.09 0.70 -0.75 4.34 4.50 1xd6A1 ARG 38 HB2 0.10 0.12 0.22 -0.04 1.90 2.29 1xd6A1 ARG 38 HB3 0.07 0.03 -0.09 -0.04 1.80 1.78 1xd6A1 ARG 38 HG2 0.05 0.03 0.04 -0.04 1.67 1.75 1xd6A1 ARG 38 HG3 0.06 -0.05 -0.00 -0.04 1.67 1.64 1xd6A1 ARG 38 HD2 0.04 -0.01 0.01 -0.04 3.22 3.21 1xd6A1 ARG 38 HD3 0.05 -0.02 0.02 -0.04 3.22 3.24 1xd6A1 ALA 39 H 0.08 0.15 0.16 -0.55 8.40 8.25 1xd6A1 ALA 39 HA -0.36 0.20 0.68 -0.75 4.34 4.10 1xd6A1 ALA 39 HB3 -0.17 -0.01 0.07 -0.04 1.41 1.26 1xd6A1 VAL 40 H -0.04 0.67 0.40 -0.55 8.24 8.72 1xd6A1 VAL 40 HA 0.02 0.20 0.97 -0.75 4.13 4.56 1xd6A1 VAL 40 HB 0.03 0.01 0.09 -0.04 2.12 2.21 1xd6A1 VAL 40 HG13 0.03 0.02 -0.16 -0.04 0.97 0.81 1xd6A1 VAL 40 HG23 0.02 0.02 -0.12 -0.04 0.95 0.82 1xd6A1 TRP 41 H 0.10 0.26 0.28 -0.55 7.97 8.07 1xd6A1 TRP 41 HA -0.04 0.17 0.55 -0.75 4.62 4.55 1xd6A1 TRP 41 HB2 -0.04 0.16 -0.12 -0.04 3.23 3.19 1xd6A1 TRP 41 HB3 0.01 -0.12 0.03 -0.04 3.23 3.11 1xd6A1 TRP 41 HD1 -0.02 0.13 0.08 -0.04 7.22 7.37 1xd6A1 TRP 41 HE1 0.11 0.05 0.05 -0.04 10.20 10.37 1xd6A1 TRP 41 HE3 0.17 -0.13 -0.40 -0.04 7.59 7.19 1xd6A1 TRP 41 HZ2 0.64 0.05 -0.08 -0.04 7.44 8.00 1xd6A1 TRP 41 HZ3 0.03 -0.06 -0.26 -0.04 7.13 6.79 1xd6A1 TRP 41 HH2 -0.28 -0.04 -0.15 -0.04 7.19 6.68 1xd6A1 ALA 42 H -1.02 0.36 0.17 -0.55 8.40 7.37 1xd6A1 ALA 42 HA -0.45 0.35 0.89 -0.75 4.34 4.38 1xd6A1 ALA 42 HB3 -0.32 -0.03 -0.02 -0.04 1.41 1.01 1xd6A1 SER 43 H -0.66 0.47 0.31 -0.55 8.46 8.03 1xd6A1 SER 43 HA -0.98 0.17 0.61 -0.75 4.49 3.54 1xd6A1 SER 43 HB2 -1.59 0.09 0.04 -0.04 3.95 2.45 1xd6A1 SER 43 HB3 -1.08 0.04 0.11 -0.04 3.93 2.95 1xd6A1 GLY 44 H -0.38 -0.04 -0.11 -0.55 8.43 7.34 1xd6A1 GLY 44 HA2 -0.19 -0.02 0.26 -0.51 4.01 3.55 1xd6A1 GLY 44 HA3 -0.17 0.22 0.48 -0.51 4.01 4.03 1xd6A1 THR 45 H -0.22 -0.11 -0.09 -0.55 8.28 7.31 1xd6A1 THR 45 HA -0.05 0.32 0.78 -0.75 4.39 4.69 1xd6A1 THR 45 HB -0.04 0.00 0.09 -0.04 4.32 4.33 1xd6A1 THR 45 HG23 -0.02 0.02 -0.24 -0.04 1.22 0.94 1xd6A1 ASN 46 H -0.10 -0.03 -0.26 -0.55 8.53 7.60 1xd6A1 ASN 46 HA -0.05 0.19 0.41 -0.75 4.76 4.55 1xd6A1 ASN 46 HB2 -0.04 0.05 0.00 -0.04 2.88 2.85 1xd6A1 ASN 46 HB3 -0.07 -0.11 0.04 -0.04 2.79 2.61 1xd6A1 ASN 46 HD21 -0.04 0.04 -0.06 -0.04 7.03 6.93 1xd6A1 ASN 46 HD22 -0.03 0.02 -0.12 -0.04 7.74 7.56 1xd6A1 GLY 47 H -0.03 0.48 0.31 -0.55 8.43 8.65 1xd6A1 GLY 47 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 1xd6A1 GLY 47 HA3 -0.02 0.06 0.37 -0.51 4.01 3.91 1xd6A1 LYS 48 H -0.02 0.38 -0.61 -0.55 8.42 7.61 1xd6A1 LYS 48 HA -0.01 0.07 0.36 -0.75 4.32 3.99 1xd6A1 LYS 48 HB2 -0.01 0.14 0.05 -0.04 1.87 2.01 1xd6A1 LYS 48 HB3 0.00 -0.05 -0.01 -0.04 1.79 1.70 1xd6A1 LYS 48 HG2 -0.02 -0.12 -0.02 -0.04 1.46 1.27 1xd6A1 LYS 48 HG3 0.01 -0.00 0.02 -0.04 1.46 1.44 1xd6A1 LYS 48 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.56 1xd6A1 LYS 48 HD3 -0.01 0.01 -0.30 -0.04 1.68 1.33 1xd6A1 LYS 48 HE2 -0.01 0.02 0.04 -0.04 2.99 3.00 1xd6A1 LYS 48 HE3 -0.01 -0.07 -0.02 -0.04 2.99 2.85 1xd6A1 ALA 49 H -0.01 0.23 -0.17 -0.55 8.40 7.91 1xd6A1 ALA 49 HA 0.00 0.10 0.50 -0.75 4.34 4.19 1xd6A1 ALA 49 HB3 0.01 0.02 -0.15 -0.04 1.41 1.26 1xd6A1 SER 50 H 0.01 0.20 0.11 -0.55 8.46 8.24 1xd6A1 SER 50 HA 0.00 0.25 0.97 -0.75 4.49 4.95 1xd6A1 SER 50 HB2 0.00 -0.03 0.11 -0.04 3.95 3.99 1xd6A1 SER 50 HB3 0.00 0.06 -0.05 -0.04 3.93 3.90 1xd6A1 ASN 51 H 0.00 0.19 0.19 -0.55 8.53 8.37 1xd6A1 ASN 51 HA 0.01 0.02 0.39 -0.75 4.76 4.43 1xd6A1 ASN 51 HB2 0.02 0.12 0.00 -0.04 2.88 2.97 1xd6A1 ASN 51 HB3 0.01 -0.00 0.20 -0.04 2.79 2.96 1xd6A1 ASN 51 HD21 0.01 0.02 -0.04 -0.04 7.03 6.97 1xd6A1 ASN 51 HD22 0.01 0.03 -0.12 -0.04 7.74 7.61 1xd6A1 CYS 52 H 0.01 0.00 -0.20 -0.55 8.50 7.76 1xd6A1 CYS 52 HA 0.04 0.37 0.79 -0.75 4.58 5.03 1xd6A1 CYS 52 HB2 -0.00 -0.09 -0.07 -0.04 2.97 2.77 1xd6A1 CYS 52 HB3 0.02 0.04 -0.07 -0.04 2.97 2.92 1xd6A1 ILE 53 H 0.08 0.63 0.38 -0.55 8.25 8.78 1xd6A1 ILE 53 HA 0.03 0.20 0.74 -0.75 4.18 4.40 1xd6A1 ILE 53 HB 0.05 0.05 -0.05 -0.04 1.89 1.91 1xd6A1 ILE 53 HG12 0.06 0.01 -0.07 -0.04 1.49 1.45 1xd6A1 ILE 53 HG13 0.14 0.02 0.12 -0.04 1.21 1.45 1xd6A1 ILE 53 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 1xd6A1 ILE 53 HD13 0.11 -0.02 -0.34 -0.04 0.88 0.59 1xd6A1 LEU 54 H 0.04 0.70 0.28 -0.55 8.37 8.85 1xd6A1 LEU 54 HA 0.07 0.18 0.92 -0.75 4.35 4.77 1xd6A1 LEU 54 HB2 -0.01 -0.01 -0.05 -0.04 1.64 1.53 1xd6A1 LEU 54 HB3 0.03 -0.05 0.14 -0.04 1.64 1.71 1xd6A1 LEU 54 HG 0.08 -0.01 -0.41 -0.04 1.64 1.26 1xd6A1 LEU 54 HD13 0.06 0.01 -0.25 -0.04 0.93 0.72 1xd6A1 LEU 54 HD23 0.05 -0.01 -0.21 -0.04 0.89 0.69 1xd6A1 LYS 55 H 0.13 0.79 0.32 -0.55 8.42 9.11 1xd6A1 LYS 55 HA 0.10 0.25 1.07 -0.75 4.32 4.98 1xd6A1 LYS 55 HB2 0.18 0.01 -0.17 -0.04 1.87 1.85 1xd6A1 LYS 55 HB3 0.33 0.00 0.08 -0.04 1.79 2.15 1xd6A1 LYS 55 HG2 0.14 -0.10 -0.19 -0.04 1.46 1.27 1xd6A1 LYS 55 HG3 0.09 0.08 -0.44 -0.04 1.46 1.15 1xd6A1 LYS 55 HD2 0.04 0.03 -0.22 -0.04 1.69 1.50 1xd6A1 LYS 55 HD3 -0.03 -0.02 -0.14 -0.04 1.68 1.45 1xd6A1 LYS 55 HE2 0.02 -0.11 -0.12 -0.04 2.99 2.73 1xd6A1 LYS 55 HE3 0.04 0.04 -0.32 -0.04 2.99 2.72 1xd6A1 MET 56 H 0.08 0.59 0.16 -0.55 8.47 8.75 1xd6A1 MET 56 HA 0.04 0.06 0.72 -0.75 4.52 4.58 1xd6A1 MET 56 HB2 0.09 -0.04 -0.09 -0.04 2.15 2.07 1xd6A1 MET 56 HB3 0.09 0.15 -0.02 -0.04 2.03 2.21 1xd6A1 MET 56 HG2 0.13 0.12 -0.34 -0.04 2.63 2.49 1xd6A1 MET 56 HG3 0.10 -0.03 -0.38 -0.04 2.56 2.21 1xd6A1 MET 56 HE3 -0.05 0.04 -0.39 -0.04 2.10 1.66 1xd6A1 GLN 57 H -0.00 0.66 0.18 -0.55 8.47 8.77 1xd6A1 GLN 57 HA 0.05 0.11 0.34 -0.75 4.36 4.10 1xd6A1 GLN 57 HB2 -0.03 0.01 0.12 -0.04 2.15 2.20 1xd6A1 GLN 57 HB3 0.01 -0.12 0.06 -0.04 2.02 1.93 1xd6A1 GLN 57 HG2 0.10 0.02 -0.09 -0.04 2.40 2.39 1xd6A1 GLN 57 HG3 0.09 0.17 -0.06 -0.04 2.39 2.55 1xd6A1 GLN 57 HE21 0.02 0.04 -0.06 -0.04 6.97 6.93 1xd6A1 GLN 57 HE22 -0.01 -0.15 -0.04 -0.04 7.69 7.45 1xd6A1 ARG 58 H 0.04 0.21 0.18 -0.55 8.46 8.34 1xd6A1 ARG 58 HA 0.15 0.15 0.43 -0.75 4.34 4.32 1xd6A1 ARG 58 HB2 0.06 -0.00 0.13 -0.04 1.90 2.04 1xd6A1 ARG 58 HB3 0.09 0.01 0.20 -0.04 1.80 2.06 1xd6A1 ARG 58 HG2 0.08 0.09 -0.07 -0.04 1.67 1.73 1xd6A1 ARG 58 HG3 0.06 -0.06 0.06 -0.04 1.67 1.69 1xd6A1 ARG 58 HD2 0.04 -0.03 0.04 -0.04 3.22 3.23 1xd6A1 ARG 58 HD3 0.05 0.05 0.02 -0.04 3.22 3.29 1xd6A1 ASP 59 H -0.02 -0.01 -0.49 -0.55 8.40 7.33 1xd6A1 ASP 59 HA 0.04 0.30 0.36 -0.75 4.63 4.58 1xd6A1 ASP 59 HB2 -0.04 0.26 0.02 -0.04 2.71 2.90 1xd6A1 ASP 59 HB3 -0.00 -0.03 -0.07 -0.04 2.70 2.56 1xd6A1 GLY 60 H -0.32 0.49 -0.28 -0.55 8.43 7.77 1xd6A1 GLY 60 HA2 -0.93 -0.01 0.18 -0.51 4.01 2.74 1xd6A1 GLY 60 HA3 -1.09 0.19 0.55 -0.51 4.01 3.16 1xd6A1 ASN 61 H -0.20 -0.04 -0.35 -0.55 8.53 7.38 1xd6A1 ASN 61 HA -0.23 0.05 0.53 -0.75 4.76 4.36 1xd6A1 ASN 61 HB2 -0.13 0.02 -0.09 -0.04 2.88 2.63 1xd6A1 ASN 61 HB3 -0.11 0.02 -0.12 -0.04 2.79 2.54 1xd6A1 ASN 61 HD21 -0.16 0.02 -0.07 -0.04 7.03 6.78 1xd6A1 ASN 61 HD22 -0.11 0.05 -0.09 -0.04 7.74 7.55 1xd6A1 LEU 62 H -0.30 0.12 0.16 -0.55 8.37 7.80 1xd6A1 LEU 62 HA -0.04 0.26 0.89 -0.75 4.35 4.71 1xd6A1 LEU 62 HB2 -0.23 0.04 0.01 -0.04 1.64 1.41 1xd6A1 LEU 62 HB3 -0.24 -0.07 0.10 -0.04 1.64 1.39 1xd6A1 LEU 62 HG 0.15 0.01 -0.26 -0.04 1.64 1.49 1xd6A1 LEU 62 HD13 0.06 0.03 -0.19 -0.04 0.93 0.79 1xd6A1 LEU 62 HD23 -0.03 0.00 -0.18 -0.04 0.89 0.65 1xd6A1 VAL 63 H 0.05 0.64 0.25 -0.55 8.24 8.63 1xd6A1 VAL 63 HA -0.00 0.27 1.14 -0.75 4.13 4.78 1xd6A1 VAL 63 HB -0.07 -0.01 0.01 -0.04 2.12 2.01 1xd6A1 VAL 63 HG13 -0.62 0.04 -0.15 -0.04 0.97 0.20 1xd6A1 VAL 63 HG23 -0.11 -0.02 -0.31 -0.04 0.95 0.47 1xd6A1 ILE 64 H 0.17 0.48 0.28 -0.55 8.25 8.62 1xd6A1 ILE 64 HA 0.05 0.27 0.97 -0.75 4.18 4.71 1xd6A1 ILE 64 HB 0.12 -0.10 0.16 -0.04 1.89 2.03 1xd6A1 ILE 64 HG12 -0.02 0.02 -0.13 -0.04 1.49 1.31 1xd6A1 ILE 64 HG13 0.17 -0.08 -0.13 -0.04 1.21 1.13 1xd6A1 ILE 64 HG23 0.01 0.04 -0.19 -0.04 0.93 0.74 1xd6A1 ILE 64 HD13 -0.25 0.03 -0.09 -0.04 0.88 0.53 1xd6A1 TYR 65 H 0.15 0.65 0.33 -0.55 8.29 8.87 1xd6A1 TYR 65 HA 0.03 0.25 0.92 -0.75 4.56 5.01 1xd6A1 TYR 65 HB2 0.02 -0.07 0.02 -0.04 3.06 2.99 1xd6A1 TYR 65 HB3 0.01 0.26 -0.17 -0.04 2.98 3.04 1xd6A1 TYR 65 HD2 0.02 0.05 -0.44 -0.04 7.15 6.74 1xd6A1 TYR 65 HE2 0.00 -0.01 -0.12 -0.04 6.85 6.68 1xd6A1 SER 66 H 0.13 0.74 0.06 -0.55 8.46 8.85 1xd6A1 SER 66 HA 0.07 0.21 0.61 -0.75 4.49 4.62 1xd6A1 SER 66 HB2 0.04 -0.04 -0.12 -0.04 3.95 3.79 1xd6A1 SER 66 HB3 0.05 -0.01 0.08 -0.04 3.93 4.01 1xd6A1 GLY 67 H 0.05 0.23 0.05 -0.55 8.43 8.22 1xd6A1 GLY 67 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 1xd6A1 GLY 67 HA3 0.03 0.02 0.62 -0.51 4.01 4.17 1xd6A1 SER 68 H 0.04 0.12 0.19 -0.55 8.46 8.26 1xd6A1 SER 68 HA -0.01 0.17 0.59 -0.75 4.49 4.49 1xd6A1 SER 68 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 1xd6A1 SER 68 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.91 1xd6A1 ARG 69 H 0.10 0.33 -0.14 -0.55 8.46 8.20 1xd6A1 ARG 69 HA 0.10 0.07 0.61 -0.75 4.34 4.37 1xd6A1 ARG 69 HB2 0.06 0.08 0.08 -0.04 1.90 2.07 1xd6A1 ARG 69 HB3 0.04 0.09 -0.03 -0.04 1.80 1.86 1xd6A1 ARG 69 HG2 0.05 -0.08 -0.07 -0.04 1.67 1.53 1xd6A1 ARG 69 HG3 0.04 0.00 0.07 -0.04 1.67 1.74 1xd6A1 ARG 69 HD2 0.02 0.06 0.00 -0.04 3.22 3.26 1xd6A1 ARG 69 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1xd6A1 ALA 70 H 0.04 0.12 0.16 -0.55 8.40 8.17 1xd6A1 ALA 70 HA -0.37 0.18 0.71 -0.75 4.34 4.11 1xd6A1 ALA 70 HB3 -0.18 -0.01 0.03 -0.04 1.41 1.20 1xd6A1 MET 71 H -0.09 0.83 0.37 -0.55 8.47 9.04 1xd6A1 MET 71 HA 0.02 0.15 0.69 -0.75 4.52 4.62 1xd6A1 MET 71 HB2 0.04 -0.03 -0.02 -0.04 2.15 2.11 1xd6A1 MET 71 HB3 0.05 -0.01 -0.03 -0.04 2.03 2.00 1xd6A1 MET 71 HG2 0.02 0.02 -0.26 -0.04 2.63 2.37 1xd6A1 MET 71 HG3 0.02 -0.04 -0.25 -0.04 2.56 2.25 1xd6A1 MET 71 HE3 0.02 -0.01 -0.35 -0.04 2.10 1.72 1xd6A1 TRP 72 H 0.04 0.25 0.19 -0.55 7.97 7.90 1xd6A1 TRP 72 HA -0.07 0.15 0.66 -0.75 4.62 4.61 1xd6A1 TRP 72 HB2 -0.06 0.17 -0.31 -0.04 3.23 3.00 1xd6A1 TRP 72 HB3 -0.07 -0.15 -0.04 -0.04 3.23 2.93 1xd6A1 TRP 72 HD1 -0.03 0.10 0.04 -0.04 7.22 7.29 1xd6A1 TRP 72 HE1 0.05 0.07 0.04 -0.04 10.20 10.32 1xd6A1 TRP 72 HE3 -0.08 -0.17 -0.37 -0.04 7.59 6.93 1xd6A1 TRP 72 HZ2 0.49 0.06 -0.07 -0.04 7.44 7.88 1xd6A1 TRP 72 HZ3 -0.20 -0.07 -0.26 -0.04 7.13 6.56 1xd6A1 TRP 72 HH2 -0.25 -0.02 -0.14 -0.04 7.19 6.75 1xd6A1 ALA 73 H -0.93 0.34 0.19 -0.55 8.40 7.46 1xd6A1 ALA 73 HA -0.49 0.32 0.96 -0.75 4.34 4.38 1xd6A1 ALA 73 HB3 -0.33 -0.02 -0.01 -0.04 1.41 1.01 1xd6A1 SER 74 H -0.64 0.47 0.29 -0.55 8.46 8.04 1xd6A1 SER 74 HA -0.86 0.16 0.50 -0.75 4.49 3.54 1xd6A1 SER 74 HB2 -1.21 0.09 0.07 -0.04 3.95 2.85 1xd6A1 SER 74 HB3 -0.98 0.02 0.12 -0.04 3.93 3.05 1xd6A1 ASN 75 H -0.37 -0.03 -0.24 -0.55 8.53 7.34 1xd6A1 ASN 75 HA -0.18 -0.04 0.22 -0.75 4.76 4.01 1xd6A1 ASN 75 HB2 -0.14 0.21 -0.15 -0.04 2.88 2.76 1xd6A1 ASN 75 HB3 -0.10 -0.00 0.19 -0.04 2.79 2.84 1xd6A1 ASN 75 HD21 -0.18 -0.02 -0.02 -0.04 7.03 6.77 1xd6A1 ASN 75 HD22 -0.14 0.04 -0.04 -0.04 7.74 7.57 1xd6A1 THR 76 H -0.19 -0.04 -0.32 -0.55 8.28 7.18 1xd6A1 THR 76 HA -0.03 0.25 0.75 -0.75 4.39 4.61 1xd6A1 THR 76 HB -0.02 0.03 0.01 -0.04 4.32 4.30 1xd6A1 THR 76 HG23 0.13 0.05 -0.18 -0.04 1.22 1.18 1xd6A1 ASN 77 H -0.07 0.20 -0.26 -0.55 8.53 7.86 1xd6A1 ASN 77 HA -0.11 0.07 0.55 -0.75 4.76 4.51 1xd6A1 ASN 77 HB2 -0.07 -0.10 -0.01 -0.04 2.88 2.66 1xd6A1 ASN 77 HB3 -0.04 0.03 0.03 -0.04 2.79 2.77 1xd6A1 ASN 77 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.93 1xd6A1 ASN 77 HD22 -0.04 -0.02 -0.03 -0.04 7.74 7.61 1xd6A1 ARG 78 H -0.09 0.47 0.18 -0.55 8.46 8.46 1xd6A1 ARG 78 HA 0.02 0.09 0.41 -0.75 4.34 4.11 1xd6A1 ARG 78 HB2 0.11 0.12 0.08 -0.04 1.90 2.17 1xd6A1 ARG 78 HB3 0.11 -0.12 0.19 -0.04 1.80 1.94 1xd6A1 ARG 78 HG2 0.04 0.06 -0.01 -0.04 1.67 1.72 1xd6A1 ARG 78 HG3 -0.01 0.02 -0.60 -0.04 1.67 1.04 1xd6A1 ARG 78 HD2 0.16 0.00 -0.10 -0.04 3.22 3.24 1xd6A1 ARG 78 HD3 0.21 -0.08 -0.02 -0.04 3.22 3.29 1xd6A1 GLN 79 H 0.13 0.11 0.12 -0.55 8.47 8.29 1xd6A1 GLN 79 HA 0.05 0.21 0.99 -0.75 4.36 4.85 1xd6A1 GLN 79 HB2 0.07 0.12 0.02 -0.04 2.15 2.31 1xd6A1 GLN 79 HB3 0.04 -0.02 0.12 -0.04 2.02 2.12 1xd6A1 GLN 79 HG2 0.06 -0.15 -0.01 -0.04 2.40 2.26 1xd6A1 GLN 79 HG3 0.05 0.03 0.00 -0.04 2.39 2.43 1xd6A1 GLN 79 HE21 0.02 0.02 -0.07 -0.04 6.97 6.90 1xd6A1 GLN 79 HE22 0.03 -0.01 -0.07 -0.04 7.69 7.59 1xd6A1 ASP 80 H 0.06 0.07 0.14 -0.55 8.40 8.13 1xd6A1 ASP 80 HA 0.13 0.24 0.35 -0.75 4.63 4.60 1xd6A1 ASP 80 HB2 0.05 -0.02 0.15 -0.04 2.71 2.85 1xd6A1 ASP 80 HB3 0.06 0.05 0.05 -0.04 2.70 2.82 1xd6A1 GLY 81 H 0.24 0.58 0.43 -0.55 8.43 9.13 1xd6A1 GLY 81 HA2 -0.00 0.09 0.56 -0.51 4.01 4.15 1xd6A1 GLY 81 HA3 -0.11 -0.04 0.39 -0.51 4.01 3.73 1xd6A1 ASN 82 H -0.29 0.07 0.11 -0.55 8.53 7.86 1xd6A1 ASN 82 HA 0.04 0.27 0.99 -0.75 4.76 5.29 1xd6A1 ASN 82 HB2 -0.05 -0.06 0.18 -0.04 2.88 2.90 1xd6A1 ASN 82 HB3 0.01 0.06 0.16 -0.04 2.79 2.98 1xd6A1 ASN 82 HD21 -0.01 0.05 -0.07 -0.04 7.03 6.96 1xd6A1 ASN 82 HD22 -0.04 -0.06 -0.01 -0.04 7.74 7.60 1xd6A1 TYR 83 H 0.20 0.15 -0.13 -0.55 8.29 7.95 1xd6A1 TYR 83 HA 0.11 0.29 0.60 -0.75 4.56 4.80 1xd6A1 TYR 83 HB2 0.05 -0.04 -0.06 -0.04 3.06 2.98 1xd6A1 TYR 83 HB3 0.02 0.07 0.03 -0.04 2.98 3.06 1xd6A1 TYR 83 HD2 0.03 0.07 -0.21 -0.04 7.15 7.00 1xd6A1 TYR 83 HE2 0.02 0.16 -0.07 -0.04 6.85 6.92 1xd6A1 TYR 84 H 0.02 0.46 0.33 -0.55 8.29 8.56 1xd6A1 TYR 84 HA 0.13 0.16 0.57 -0.75 4.56 4.66 1xd6A1 TYR 84 HB2 0.10 0.02 -0.10 -0.04 3.06 3.04 1xd6A1 TYR 84 HB3 0.09 0.07 -0.08 -0.04 2.98 3.02 1xd6A1 TYR 84 HD2 0.10 0.09 -0.30 -0.04 7.15 7.00 1xd6A1 TYR 84 HE2 0.04 0.03 -0.12 -0.04 6.85 6.76 1xd6A1 LEU 85 H 0.21 0.79 0.31 -0.55 8.37 9.14 1xd6A1 LEU 85 HA 0.05 0.23 0.95 -0.75 4.35 4.82 1xd6A1 LEU 85 HB2 0.09 -0.03 -0.02 -0.04 1.64 1.64 1xd6A1 LEU 85 HB3 0.14 -0.02 0.13 -0.04 1.64 1.85 1xd6A1 LEU 85 HG 0.06 0.02 -0.30 -0.04 1.64 1.38 1xd6A1 LEU 85 HD13 0.04 0.01 -0.24 -0.04 0.93 0.69 1xd6A1 LEU 85 HD23 0.29 -0.01 -0.19 -0.04 0.89 0.93 1xd6A1 ILE 86 H 0.04 0.62 0.33 -0.55 8.25 8.69 1xd6A1 ILE 86 HA 0.15 0.30 1.02 -0.75 4.18 4.90 1xd6A1 ILE 86 HB 0.40 -0.02 -0.22 -0.04 1.89 2.01 1xd6A1 ILE 86 HG12 0.14 -0.06 -0.39 -0.04 1.49 1.14 1xd6A1 ILE 86 HG13 0.15 0.21 -0.07 -0.04 1.21 1.45 1xd6A1 ILE 86 HG23 0.27 0.01 -0.03 -0.04 0.93 1.13 1xd6A1 ILE 86 HD13 0.19 -0.02 -0.11 -0.04 0.88 0.90 1xd6A1 LEU 87 H 0.07 0.72 0.23 -0.55 8.37 8.84 1xd6A1 LEU 87 HA -0.10 0.06 0.84 -0.75 4.35 4.40 1xd6A1 LEU 87 HB2 0.00 -0.07 -0.03 -0.04 1.64 1.50 1xd6A1 LEU 87 HB3 0.08 0.07 0.09 -0.04 1.64 1.84 1xd6A1 LEU 87 HG 0.13 0.02 -0.30 -0.04 1.64 1.45 1xd6A1 LEU 87 HD13 -0.05 0.00 -0.23 -0.04 0.93 0.61 1xd6A1 LEU 87 HD23 0.19 -0.03 -0.43 -0.04 0.89 0.58 1xd6A1 GLN 88 H -0.03 0.75 0.17 -0.55 8.47 8.81 1xd6A1 GLN 88 HA 0.07 0.12 0.44 -0.75 4.36 4.24 1xd6A1 GLN 88 HB2 -0.01 0.01 0.07 -0.04 2.15 2.18 1xd6A1 GLN 88 HB3 0.04 -0.15 0.05 -0.04 2.02 1.93 1xd6A1 GLN 88 HG2 0.13 0.03 -0.08 -0.04 2.40 2.43 1xd6A1 GLN 88 HG3 0.06 0.10 -0.09 -0.04 2.39 2.42 1xd6A1 GLN 88 HE21 0.05 0.05 -0.05 -0.04 6.97 6.97 1xd6A1 GLN 88 HE22 -0.00 -0.11 -0.05 -0.04 7.69 7.48 1xd6A1 ARG 89 H 0.07 0.16 0.16 -0.55 8.46 8.30 1xd6A1 ARG 89 HA 0.14 0.14 0.38 -0.75 4.34 4.24 1xd6A1 ARG 89 HB2 0.06 0.04 0.09 -0.04 1.90 2.05 1xd6A1 ARG 89 HB3 0.05 0.03 0.14 -0.04 1.80 1.98 1xd6A1 ARG 89 HG2 0.05 -0.08 0.10 -0.04 1.67 1.70 1xd6A1 ARG 89 HG3 0.05 0.05 -0.18 -0.04 1.67 1.54 1xd6A1 ARG 89 HD2 0.03 0.03 -0.03 -0.04 3.22 3.21 1xd6A1 ARG 89 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 1xd6A1 ASP 90 H 0.04 -0.01 -0.37 -0.55 8.40 7.52 1xd6A1 ASP 90 HA 0.07 0.26 0.78 -0.75 4.63 4.99 1xd6A1 ASP 90 HB2 -0.00 0.15 0.16 -0.04 2.71 2.98 1xd6A1 ASP 90 HB3 0.02 0.02 0.03 -0.04 2.70 2.73 1xd6A1 ARG 91 H 0.03 0.57 -0.46 -0.55 8.46 8.04 1xd6A1 ARG 91 HA -0.38 0.11 0.19 -0.75 4.34 3.50 1xd6A1 ARG 91 HB2 -0.52 -0.05 -0.33 -0.04 1.90 0.96 1xd6A1 ARG 91 HB3 -0.29 0.24 0.14 -0.04 1.80 1.84 1xd6A1 ARG 91 HG2 -0.48 -0.07 0.04 -0.04 1.67 1.12 1xd6A1 ARG 91 HG3 -1.79 -0.02 -0.01 -0.04 1.67 -0.19 1xd6A1 ARG 91 HD2 -0.34 -0.06 -0.06 -0.04 3.22 2.72 1xd6A1 ARG 91 HD3 -0.41 -0.04 -0.04 -0.04 3.22 2.68 1xd6A1 ASN 92 H -0.11 -0.02 -0.61 -0.55 8.53 7.25 1xd6A1 ASN 92 HA -0.24 -0.04 0.54 -0.75 4.76 4.26 1xd6A1 ASN 92 HB2 -0.12 0.06 -0.03 -0.04 2.88 2.75 1xd6A1 ASN 92 HB3 -0.14 0.02 -0.12 -0.04 2.79 2.51 1xd6A1 ASN 92 HD21 -0.21 0.02 -0.00 -0.04 7.03 6.80 1xd6A1 ASN 92 HD22 -0.14 0.07 -0.05 -0.04 7.74 7.59 1xd6A1 VAL 93 H -0.40 0.03 0.18 -0.55 8.24 7.50 1xd6A1 VAL 93 HA -0.24 0.39 1.04 -0.75 4.13 4.56 1xd6A1 VAL 93 HB -0.60 -0.10 0.10 -0.04 2.12 1.47 1xd6A1 VAL 93 HG13 -0.62 0.01 -0.27 -0.04 0.97 0.05 1xd6A1 VAL 93 HG23 -0.66 0.03 -0.15 -0.04 0.95 0.13 1xd6A1 VAL 94 H -0.12 0.64 0.31 -0.55 8.24 8.53 1xd6A1 VAL 94 HA -0.20 0.26 1.08 -0.75 4.13 4.52 1xd6A1 VAL 94 HB -0.31 0.00 -0.00 -0.04 2.12 1.77 1xd6A1 VAL 94 HG13 -0.83 0.03 -0.13 -0.04 0.97 -0.00 1xd6A1 VAL 94 HG23 -0.20 -0.02 -0.27 -0.04 0.95 0.41 1xd6A1 ILE 95 H 0.02 0.58 0.35 -0.55 8.25 8.65 1xd6A1 ILE 95 HA -0.08 0.34 1.08 -0.75 4.18 4.77 1xd6A1 ILE 95 HB 0.11 -0.08 0.18 -0.04 1.89 2.05 1xd6A1 ILE 95 HG12 0.01 0.00 -0.12 -0.04 1.49 1.34 1xd6A1 ILE 95 HG13 0.18 -0.07 -0.20 -0.04 1.21 1.08 1xd6A1 ILE 95 HG23 0.03 0.04 -0.17 -0.04 0.93 0.78 1xd6A1 ILE 95 HD13 -0.22 0.03 -0.07 -0.04 0.88 0.58 1xd6A1 TYR 96 H -0.28 0.61 0.29 -0.55 8.29 8.36 1xd6A1 TYR 96 HA -0.09 0.23 0.87 -0.75 4.56 4.81 1xd6A1 TYR 96 HB2 -1.24 0.03 0.05 -0.04 3.06 1.86 1xd6A1 TYR 96 HB3 -0.24 0.04 -0.05 -0.04 2.98 2.68 1xd6A1 TYR 96 HD2 -0.22 -0.03 -0.52 -0.04 7.15 6.33 1xd6A1 TYR 96 HE2 -0.02 -0.00 -0.11 -0.04 6.85 6.68 1xd6A1 ASP 97 H 0.13 0.43 0.21 -0.55 8.40 8.62 1xd6A1 ASP 97 HA -0.21 0.16 0.68 -0.75 4.63 4.51 1xd6A1 ASP 97 HB2 -0.14 -0.08 0.16 -0.04 2.71 2.62 1xd6A1 ASP 97 HB3 0.17 0.12 0.05 -0.04 2.70 3.00 1xd6A1 ASN 98 H -0.23 0.12 0.09 -0.55 8.53 7.96 1xd6A1 ASN 98 HA 0.00 0.25 0.40 -0.75 4.76 4.65 1xd6A1 ASN 98 HB2 -0.04 0.07 0.04 -0.04 2.88 2.91 1xd6A1 ASN 98 HB3 -0.07 0.03 0.16 -0.04 2.79 2.87 1xd6A1 ASN 98 HD21 -0.06 0.06 0.04 -0.04 7.03 7.02 1xd6A1 ASN 98 HD22 -0.04 0.04 -0.03 -0.04 7.74 7.66 1xd6A1 SER 99 H -0.00 -0.04 -0.41 -0.55 8.46 7.46 1xd6A1 SER 99 HA 0.01 0.22 0.59 -0.75 4.49 4.56 1xd6A1 SER 99 HB2 0.02 -0.08 -0.00 -0.04 3.95 3.85 1xd6A1 SER 99 HB3 0.02 0.06 0.06 -0.04 3.93 4.03 1xd6A1 ASN 100 H 0.07 0.48 -0.34 -0.55 8.53 8.19 1xd6A1 ASN 100 HA 0.00 0.05 0.22 -0.75 4.76 4.27 1xd6A1 ASN 100 HB2 -0.01 0.23 -0.38 -0.04 2.88 2.68 1xd6A1 ASN 100 HB3 -0.08 -0.04 0.23 -0.04 2.79 2.86 1xd6A1 ASN 100 HD21 -0.10 -0.01 -0.03 -0.04 7.03 6.85 1xd6A1 ASN 100 HD22 -0.14 -0.01 0.01 -0.04 7.74 7.56 1xd6A1 ASN 101 H 0.11 -0.08 -0.26 -0.55 8.53 7.75 1xd6A1 ASN 101 HA 0.15 0.19 0.87 -0.75 4.76 5.21 1xd6A1 ASN 101 HB2 0.07 -0.12 0.02 -0.04 2.88 2.81 1xd6A1 ASN 101 HB3 0.06 0.12 -0.03 -0.04 2.79 2.90 1xd6A1 ASN 101 HD21 0.03 0.07 -0.08 -0.04 7.03 7.01 1xd6A1 ASN 101 HD22 0.04 -0.11 -0.07 -0.04 7.74 7.55 1xd6A1 ALA 102 H 0.11 0.18 0.08 -0.55 8.40 8.22 1xd6A1 ALA 102 HA -0.33 0.19 0.66 -0.75 4.34 4.09 1xd6A1 ALA 102 HB3 -0.19 0.00 0.03 -0.04 1.41 1.21 1xd6A1 ILE 103 H -0.05 0.61 0.40 -0.55 8.25 8.66 1xd6A1 ILE 103 HA 0.03 0.19 0.89 -0.75 4.18 4.53 1xd6A1 ILE 103 HB 0.06 0.02 0.06 -0.04 1.89 1.99 1xd6A1 ILE 103 HG12 0.07 0.06 -0.06 -0.04 1.49 1.53 1xd6A1 ILE 103 HG13 0.08 0.01 -0.20 -0.04 1.21 1.06 1xd6A1 ILE 103 HG23 0.12 0.01 -0.13 -0.04 0.93 0.89 1xd6A1 ILE 103 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.77 1xd6A1 TRP 104 H 0.03 0.25 0.27 -0.55 7.97 7.97 1xd6A1 TRP 104 HA -0.08 0.18 0.63 -0.75 4.62 4.59 1xd6A1 TRP 104 HB2 -0.08 0.14 -0.14 -0.04 3.23 3.11 1xd6A1 TRP 104 HB3 -0.10 -0.13 0.04 -0.04 3.23 3.00 1xd6A1 TRP 104 HD1 -0.03 0.13 0.07 -0.04 7.22 7.35 1xd6A1 TRP 104 HE1 0.14 0.06 0.03 -0.04 10.20 10.40 1xd6A1 TRP 104 HE3 -0.15 -0.14 -0.32 -0.04 7.59 6.93 1xd6A1 TRP 104 HZ2 0.51 0.05 -0.08 -0.04 7.44 7.87 1xd6A1 TRP 104 HZ3 -0.35 -0.05 -0.29 -0.04 7.13 6.40 1xd6A1 TRP 104 HH2 -0.77 -0.02 -0.15 -0.04 7.19 6.20 1xd6A1 ALA 105 H -0.95 0.36 0.20 -0.55 8.40 7.47 1xd6A1 ALA 105 HA -0.63 0.30 0.88 -0.75 4.34 4.14 1xd6A1 ALA 105 HB3 -0.39 -0.02 0.03 -0.04 1.41 0.99 1xd6A1 SER 106 H -0.82 0.42 0.32 -0.55 8.46 7.83 1xd6A1 SER 106 HA -1.08 0.19 0.70 -0.75 4.49 3.55 1xd6A1 SER 106 HB2 -1.34 0.08 0.06 -0.04 3.95 2.71 1xd6A1 SER 106 HB3 -1.20 0.03 0.09 -0.04 3.93 2.81 1xd6A1 GLY 107 H -0.43 -0.04 -0.10 -0.55 8.43 7.30 1xd6A1 GLY 107 HA2 -0.21 -0.03 0.28 -0.51 4.01 3.54 1xd6A1 GLY 107 HA3 -0.17 0.18 0.43 -0.51 4.01 3.94 1xd6A1 THR 108 H -0.26 -0.12 -0.11 -0.55 8.28 7.25 1xd6A1 THR 108 HA -0.08 0.31 0.74 -0.75 4.39 4.61 1xd6A1 THR 108 HB -0.11 0.04 0.06 -0.04 4.32 4.27 1xd6A1 THR 108 HG23 -0.05 0.02 -0.25 -0.04 1.22 0.90 1xd6A1 ASN 109 H -0.13 -0.08 -0.32 -0.55 8.53 7.45 1xd6A1 ASN 109 HA -0.11 0.27 0.42 -0.75 4.76 4.59 1xd6A1 ASN 109 HB2 -0.06 0.12 0.01 -0.04 2.88 2.91 1xd6A1 ASN 109 HB3 -0.10 -0.19 0.01 -0.04 2.79 2.47 1xd6A1 ASN 109 HD21 -0.05 -0.01 -0.08 -0.04 7.03 6.86 1xd6A1 ASN 109 HD22 -0.04 0.08 -0.15 -0.04 7.74 7.60 1xd6A1 VAL 110 H -0.05 0.49 0.18 -0.55 8.24 8.30 1xd6A1 VAL 110 HA -0.02 0.24 0.67 -0.75 4.13 4.26 1xd6A1 VAL 110 HB 0.01 -0.02 0.06 -0.04 2.12 2.13 1xd6A1 VAL 110 HG13 -0.03 0.04 -0.08 -0.04 0.97 0.85 1xd6A1 VAL 110 HG23 0.03 0.02 0.01 -0.04 0.95 0.98