============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 6 1.000 7.899 52.429 6.033 -99.200 -91.000 TYR 19 0.840 14.772 59.494 -3.996 -99.200 -91.000 TYR 20 0.840 22.402 52.747 -0.709 -99.200 -91.000 HIS 38 0.900 9.216 63.307 4.755 -99.200 -91.000 HIS 46 0.900 8.475 44.814 10.868 -99.200 -91.000 HIS 65 0.900 22.502 57.784 11.596 -99.200 -91.000 TYR 82 0.840 21.728 65.456 6.250 -99.200 -91.000 PHE 97 1.000 4.267 51.967 16.167 -99.200 -91.000 HIS 98 0.900 10.754 47.841 8.584 -99.200 -91.000 HIS 100 0.900 9.715 55.238 9.558 -99.200 -91.000 TYR 101 0.840 17.464 57.855 12.334 -99.200 -91.000 HIS 102 0.900 9.932 60.424 8.934 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xquA1 LEU 4 HA -0.16 -0.08 0.22 -0.75 4.35 3.58 1xquA1 LEU 4 HB2 -1.06 0.05 0.04 -0.04 1.64 0.63 1xquA1 LEU 4 HB3 -0.40 -0.09 -0.02 -0.04 1.64 1.09 1xquA1 LEU 4 HG -0.14 -0.12 -0.03 -0.04 1.64 1.31 1xquA1 LEU 4 HD13 -0.17 0.02 -0.00 -0.04 0.93 0.74 1xquA1 LEU 4 HD23 -0.05 0.00 -0.18 -0.04 0.89 0.62 1xquA1 GLU 5 H -0.06 0.09 0.09 -0.55 8.60 8.17 1xquA1 GLU 5 HA -0.02 0.16 0.38 -0.75 4.29 4.06 1xquA1 GLU 5 HB2 -0.03 -0.07 0.13 -0.04 2.09 2.08 1xquA1 GLU 5 HB3 -0.02 0.04 -0.03 -0.04 1.99 1.94 1xquA1 GLU 5 HG2 -0.02 -0.01 0.04 -0.04 2.34 2.30 1xquA1 GLU 5 HG3 -0.02 0.00 0.02 -0.04 2.34 2.31 1xquA1 ASN 6 H -0.04 0.03 -0.12 -0.55 8.53 7.86 1xquA1 ASN 6 HA -0.01 0.23 0.57 -0.75 4.76 4.79 1xquA1 ASN 6 HB2 -0.02 -0.02 0.03 -0.04 2.88 2.83 1xquA1 ASN 6 HB3 -0.01 0.02 0.14 -0.04 2.79 2.90 1xquA1 ASN 6 HD21 -0.01 0.01 -0.08 -0.04 7.03 6.91 1xquA1 ASN 6 HD22 -0.01 0.10 -0.13 -0.04 7.74 7.65 1xquA1 CYS 7 H -0.00 0.42 -0.63 -0.55 8.50 7.73 1xquA1 CYS 7 HA 0.03 0.07 0.70 -0.75 4.58 4.62 1xquA1 CYS 7 HB2 0.10 0.02 -0.07 -0.04 2.97 2.98 1xquA1 CYS 7 HB3 0.07 0.29 0.08 -0.04 2.97 3.38 1xquA1 VAL 8 H -0.05 0.20 0.12 -0.55 8.24 7.96 1xquA1 VAL 8 HA 0.02 0.15 0.41 -0.75 4.13 3.95 1xquA1 VAL 8 HB -0.04 0.06 0.09 -0.04 2.12 2.19 1xquA1 VAL 8 HG13 -0.25 0.00 -0.01 -0.04 0.97 0.67 1xquA1 VAL 8 HG23 0.04 0.02 -0.05 -0.04 0.95 0.92 1xquA1 PHE 9 H -0.05 0.06 -0.15 -0.55 8.34 7.65 1xquA1 PHE 9 HA -0.11 0.13 0.47 -0.75 4.62 4.36 1xquA1 PHE 9 HB2 -0.29 -0.05 -0.03 -0.04 3.15 2.74 1xquA1 PHE 9 HB3 -0.39 0.10 -0.14 -0.04 3.06 2.59 1xquA1 PHE 9 HD2 -0.29 0.05 -0.16 -0.04 7.28 6.84 1xquA1 PHE 9 HE2 -0.77 0.06 -0.06 -0.04 7.38 6.58 1xquA1 PHE 9 HZ -0.55 -0.01 -0.03 -0.04 7.32 6.70 1xquA1 CYS 10 H 0.20 -0.04 -0.24 -0.55 8.50 7.88 1xquA1 CYS 10 HA 0.16 0.11 0.37 -0.75 4.58 4.47 1xquA1 CYS 10 HB2 0.14 0.23 0.13 -0.04 2.97 3.43 1xquA1 CYS 10 HB3 0.23 0.08 0.11 -0.04 2.97 3.34 1xquA1 LYS 11 H 0.07 0.37 -0.40 -0.55 8.42 7.91 1xquA1 LYS 11 HA 0.03 0.07 0.38 -0.75 4.32 4.04 1xquA1 LYS 11 HB2 0.03 0.06 0.04 -0.04 1.87 1.97 1xquA1 LYS 11 HB3 0.02 -0.08 -0.16 -0.04 1.79 1.52 1xquA1 LYS 11 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.39 1xquA1 LYS 11 HG3 0.02 0.21 -0.02 -0.04 1.46 1.63 1xquA1 LYS 11 HD2 0.01 -0.09 -0.20 -0.04 1.69 1.37 1xquA1 LYS 11 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.53 1xquA1 LYS 11 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1xquA1 LYS 11 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1xquA1 ILE 12 H 0.05 0.49 -0.07 -0.55 8.25 8.17 1xquA1 ILE 12 HA -0.00 0.05 0.56 -0.75 4.18 4.04 1xquA1 ILE 12 HB 0.02 0.03 0.19 -0.04 1.89 2.09 1xquA1 ILE 12 HG12 -0.01 0.19 -0.04 -0.04 1.49 1.58 1xquA1 ILE 12 HG13 0.04 0.03 0.08 -0.04 1.21 1.32 1xquA1 ILE 12 HG23 -0.07 -0.01 -0.21 -0.04 0.93 0.60 1xquA1 ILE 12 HD13 0.05 -0.06 -0.04 -0.04 0.88 0.79 1xquA1 ILE 13 H 0.01 0.55 -0.27 -0.55 8.25 8.00 1xquA1 ILE 13 HA -0.03 0.01 0.41 -0.75 4.18 3.83 1xquA1 ILE 13 HB 0.04 0.19 0.09 -0.04 1.89 2.17 1xquA1 ILE 13 HG12 -0.03 -0.08 -0.07 -0.04 1.49 1.27 1xquA1 ILE 13 HG13 -0.04 0.00 -0.06 -0.04 1.21 1.07 1xquA1 ILE 13 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 1xquA1 ILE 13 HD13 0.02 -0.03 -0.20 -0.04 0.88 0.63 1xquA1 LYS 14 H 0.01 0.26 -0.33 -0.55 8.42 7.82 1xquA1 LYS 14 HA 0.00 0.10 0.60 -0.75 4.32 4.26 1xquA1 LYS 14 HB2 0.01 0.04 0.11 -0.04 1.87 1.99 1xquA1 LYS 14 HB3 0.01 -0.06 0.14 -0.04 1.79 1.83 1xquA1 LYS 14 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.37 1xquA1 LYS 14 HG3 0.03 0.17 0.03 -0.04 1.46 1.64 1xquA1 LYS 14 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.60 1xquA1 LYS 14 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 1xquA1 LYS 14 HE2 0.03 0.18 -0.18 -0.04 2.99 2.98 1xquA1 LYS 14 HE3 0.02 -0.04 -0.08 -0.04 2.99 2.85 1xquA1 ARG 15 H -0.01 0.35 -0.58 -0.55 8.46 7.67 1xquA1 ARG 15 HA -0.02 0.16 0.30 -0.75 4.34 4.03 1xquA1 ARG 15 HB2 -0.01 0.13 -0.33 -0.04 1.90 1.65 1xquA1 ARG 15 HB3 -0.01 -0.07 0.20 -0.04 1.80 1.87 1xquA1 ARG 15 HG2 -0.02 -0.08 -0.03 -0.04 1.67 1.50 1xquA1 ARG 15 HG3 -0.03 -0.01 0.02 -0.04 1.67 1.62 1xquA1 ARG 15 HD2 -0.02 0.18 -0.14 -0.04 3.22 3.20 1xquA1 ARG 15 HD3 -0.02 -0.01 -0.18 -0.04 3.22 2.98 1xquA1 GLU 16 H -0.00 0.49 -0.14 -0.55 8.60 8.40 1xquA1 GLU 16 HA -0.00 0.12 0.70 -0.75 4.29 4.36 1xquA1 GLU 16 HB2 0.01 -0.04 -0.07 -0.04 2.09 1.95 1xquA1 GLU 16 HB3 0.00 -0.06 0.07 -0.04 1.99 1.95 1xquA1 GLU 16 HG2 -0.00 0.04 -0.11 -0.04 2.34 2.23 1xquA1 GLU 16 HG3 0.00 0.06 -0.12 -0.04 2.34 2.24 1xquA1 LEU 17 H -0.00 0.21 -0.11 -0.55 8.37 7.92 1xquA1 LEU 17 HA -0.01 0.15 0.56 -0.75 4.35 4.29 1xquA1 LEU 17 HB2 0.00 -0.04 -0.04 -0.04 1.64 1.52 1xquA1 LEU 17 HB3 -0.00 0.05 0.06 -0.04 1.64 1.71 1xquA1 LEU 17 HG 0.01 -0.08 -0.51 -0.04 1.64 1.01 1xquA1 LEU 17 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.87 1xquA1 LEU 17 HD23 0.00 0.03 0.04 -0.04 0.89 0.92 1xquA1 PRO 18 HA -0.03 0.13 0.51 -0.51 4.44 4.53 1xquA1 PRO 18 HB2 -0.03 0.02 0.05 -0.04 2.28 2.28 1xquA1 PRO 18 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 1xquA1 PRO 18 HG2 -0.02 0.01 0.01 -0.04 2.03 1.99 1xquA1 PRO 18 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 1xquA1 PRO 18 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 1xquA1 PRO 18 HD3 -0.01 0.16 0.11 -0.04 3.65 3.87 1xquA1 SER 19 H -0.05 0.32 0.25 -0.55 8.46 8.42 1xquA1 SER 19 HA -0.07 0.07 0.40 -0.75 4.49 4.13 1xquA1 SER 19 HB2 -0.12 -0.08 0.03 -0.04 3.95 3.74 1xquA1 SER 19 HB3 -0.07 0.20 -0.06 -0.04 3.93 3.95 1xquA1 THR 20 H -0.15 0.21 0.17 -0.55 8.28 7.96 1xquA1 THR 20 HA -0.18 0.17 0.76 -0.75 4.39 4.39 1xquA1 THR 20 HB -0.24 -0.12 0.25 -0.04 4.32 4.17 1xquA1 THR 20 HG23 -0.36 0.02 -0.06 -0.04 1.22 0.79 1xquA1 ILE 21 H -0.23 0.24 0.07 -0.55 8.25 7.77 1xquA1 ILE 21 HA -0.24 0.23 0.86 -0.75 4.18 4.27 1xquA1 ILE 21 HB -0.12 0.00 0.11 -0.04 1.89 1.84 1xquA1 ILE 21 HG12 -0.12 0.03 -0.16 -0.04 1.49 1.20 1xquA1 ILE 21 HG13 -0.13 -0.13 -0.28 -0.04 1.21 0.62 1xquA1 ILE 21 HG23 -0.09 -0.01 -0.22 -0.04 0.93 0.58 1xquA1 ILE 21 HD13 -0.08 0.03 -0.07 -0.04 0.88 0.72 1xquA1 TYR 22 H -0.09 0.68 0.40 -0.55 8.29 8.72 1xquA1 TYR 22 HA 0.01 0.15 0.62 -0.75 4.56 4.58 1xquA1 TYR 22 HB2 0.01 -0.02 -0.03 -0.04 3.06 2.98 1xquA1 TYR 22 HB3 0.01 -0.02 0.04 -0.04 2.98 2.98 1xquA1 TYR 22 HD2 -0.01 0.01 -0.16 -0.04 7.15 6.95 1xquA1 TYR 22 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.71 1xquA1 TYR 23 H 0.10 0.30 0.20 -0.55 8.29 8.34 1xquA1 TYR 23 HA 0.01 0.14 0.40 -0.75 4.56 4.36 1xquA1 TYR 23 HB2 0.02 0.15 -0.04 -0.04 3.06 3.15 1xquA1 TYR 23 HB3 0.01 -0.10 -0.07 -0.04 2.98 2.78 1xquA1 TYR 23 HD2 -0.00 0.01 -0.19 -0.04 7.15 6.93 1xquA1 TYR 23 HE2 -0.00 -0.04 -0.11 -0.04 6.85 6.66 1xquA1 GLU 24 H -0.93 0.28 0.14 -0.55 8.60 7.54 1xquA1 GLU 24 HA -0.28 0.21 0.69 -0.75 4.29 4.15 1xquA1 GLU 24 HB2 -0.16 0.00 -0.18 -0.04 2.09 1.71 1xquA1 GLU 24 HB3 -0.20 -0.02 0.00 -0.04 1.99 1.73 1xquA1 GLU 24 HG2 -0.12 0.07 0.00 -0.04 2.34 2.26 1xquA1 GLU 24 HG3 -0.09 0.03 0.20 -0.04 2.34 2.44 1xquA1 ASP 25 H -0.13 0.59 0.32 -0.55 8.40 8.64 1xquA1 ASP 25 HA -0.12 0.17 0.38 -0.75 4.63 4.32 1xquA1 ASP 25 HB2 0.00 -0.07 0.26 -0.04 2.71 2.86 1xquA1 ASP 25 HB3 -0.07 0.15 0.08 -0.04 2.70 2.82 1xquA1 GLU 26 H 0.00 0.15 0.17 -0.55 8.60 8.37 1xquA1 GLU 26 HA -0.00 0.19 0.40 -0.75 4.29 4.13 1xquA1 GLU 26 HB2 0.01 0.00 0.13 -0.04 2.09 2.19 1xquA1 GLU 26 HB3 0.00 0.00 0.12 -0.04 1.99 2.07 1xquA1 GLU 26 HG2 0.02 0.01 -0.20 -0.04 2.34 2.14 1xquA1 GLU 26 HG3 0.02 0.03 0.01 -0.04 2.34 2.35 1xquA1 ARG 27 H 0.04 -0.06 -0.27 -0.55 8.46 7.63 1xquA1 ARG 27 HA 0.05 0.22 0.96 -0.75 4.34 4.82 1xquA1 ARG 27 HB2 0.06 -0.03 0.05 -0.04 1.90 1.94 1xquA1 ARG 27 HB3 0.06 -0.02 0.03 -0.04 1.80 1.83 1xquA1 ARG 27 HG2 0.04 0.04 -0.02 -0.04 1.67 1.69 1xquA1 ARG 27 HG3 0.04 -0.04 -0.29 -0.04 1.67 1.34 1xquA1 ARG 27 HD2 0.03 0.04 -0.04 -0.04 3.22 3.21 1xquA1 ARG 27 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 1xquA1 VAL 28 H 0.07 0.12 0.03 -0.55 8.24 7.90 1xquA1 VAL 28 HA 0.06 0.27 0.99 -0.75 4.13 4.69 1xquA1 VAL 28 HB 0.08 -0.06 -0.40 -0.04 2.12 1.69 1xquA1 VAL 28 HG13 0.22 -0.01 -0.25 -0.04 0.97 0.90 1xquA1 VAL 28 HG23 0.06 0.02 -0.32 -0.04 0.95 0.67 1xquA1 ILE 29 H 0.02 0.75 0.35 -0.55 8.25 8.82 1xquA1 ILE 29 HA 0.01 0.21 0.89 -0.75 4.18 4.54 1xquA1 ILE 29 HB -0.04 0.03 -0.06 -0.04 1.89 1.78 1xquA1 ILE 29 HG12 -0.09 -0.05 -0.15 -0.04 1.49 1.16 1xquA1 ILE 29 HG13 -0.07 0.07 0.18 -0.04 1.21 1.34 1xquA1 ILE 29 HG23 -0.09 0.03 -0.07 -0.04 0.93 0.76 1xquA1 ILE 29 HD13 -0.08 0.00 -0.08 -0.04 0.88 0.68 1xquA1 ALA 30 H 0.04 0.66 0.36 -0.55 8.40 8.91 1xquA1 ALA 30 HA -0.02 0.40 1.16 -0.75 4.34 5.12 1xquA1 ALA 30 HB3 0.11 -0.04 -0.04 -0.04 1.41 1.40 1xquA1 ILE 31 H -0.07 0.59 0.37 -0.55 8.25 8.60 1xquA1 ILE 31 HA -0.18 0.29 1.23 -0.75 4.18 4.77 1xquA1 ILE 31 HB -0.16 -0.01 0.13 -0.04 1.89 1.80 1xquA1 ILE 31 HG12 -0.29 0.03 0.03 -0.04 1.49 1.22 1xquA1 ILE 31 HG13 -0.20 -0.01 -0.27 -0.04 1.21 0.69 1xquA1 ILE 31 HG23 -0.16 -0.02 -0.28 -0.04 0.93 0.44 1xquA1 ILE 31 HD13 -0.31 -0.00 -0.05 -0.04 0.88 0.47 1xquA1 LYS 32 H -0.18 0.40 0.37 -0.55 8.42 8.45 1xquA1 LYS 32 HA 0.14 0.15 0.73 -0.75 4.32 4.60 1xquA1 LYS 32 HB2 0.01 -0.01 0.17 -0.04 1.87 1.99 1xquA1 LYS 32 HB3 -0.05 -0.10 0.14 -0.04 1.79 1.73 1xquA1 LYS 32 HG2 0.02 0.11 -0.27 -0.04 1.46 1.28 1xquA1 LYS 32 HG3 0.12 0.07 0.13 -0.04 1.46 1.74 1xquA1 LYS 32 HD2 0.14 -0.04 0.02 -0.04 1.69 1.77 1xquA1 LYS 32 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.58 1xquA1 LYS 32 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 1xquA1 LYS 32 HE3 0.08 0.06 0.05 -0.04 2.99 3.14 1xquA1 ASP 33 H -0.05 0.57 0.31 -0.55 8.40 8.67 1xquA1 ASP 33 HA -0.12 0.05 0.77 -0.75 4.63 4.58 1xquA1 ASP 33 HB2 -0.50 -0.00 -0.06 -0.04 2.71 2.12 1xquA1 ASP 33 HB3 -0.54 0.02 0.01 -0.04 2.70 2.14 1xquA1 ILE 34 H -0.04 0.15 0.06 -0.55 8.25 7.87 1xquA1 ILE 34 HA -0.01 0.13 0.42 -0.75 4.18 3.96 1xquA1 ILE 34 HB -0.00 0.02 0.07 -0.04 1.89 1.94 1xquA1 ILE 34 HG12 -0.01 -0.00 0.07 -0.04 1.49 1.51 1xquA1 ILE 34 HG13 -0.00 -0.01 -0.09 -0.04 1.21 1.07 1xquA1 ILE 34 HG23 -0.02 0.02 -0.02 -0.04 0.93 0.87 1xquA1 ILE 34 HD13 0.01 0.00 -0.04 -0.04 0.88 0.81 1xquA1 ASN 35 H -0.03 -0.01 -0.39 -0.55 8.53 7.55 1xquA1 ASN 35 HA 0.02 0.23 0.71 -0.75 4.76 4.97 1xquA1 ASN 35 HB2 0.02 -0.08 0.08 -0.04 2.88 2.86 1xquA1 ASN 35 HB3 0.04 0.04 0.07 -0.04 2.79 2.90 1xquA1 ASN 35 HD21 0.02 -0.04 -0.03 -0.04 7.03 6.93 1xquA1 ASN 35 HD22 0.02 0.09 0.07 -0.04 7.74 7.88 1xquA1 PRO 36 HA 0.20 -0.07 0.24 -0.51 4.44 4.31 1xquA1 PRO 36 HB2 0.10 0.07 -0.05 -0.04 2.28 2.36 1xquA1 PRO 36 HB3 0.14 0.03 0.11 -0.04 2.02 2.26 1xquA1 PRO 36 HG2 0.05 0.01 0.03 -0.04 2.03 2.08 1xquA1 PRO 36 HG3 0.04 0.23 0.08 -0.04 2.03 2.33 1xquA1 PRO 36 HD2 0.04 0.07 0.03 -0.04 3.68 3.78 1xquA1 PRO 36 HD3 0.02 0.22 -0.45 -0.04 3.65 3.40 1xquA1 ALA 37 H 0.71 0.07 0.18 -0.55 8.40 8.81 1xquA1 ALA 37 HA 0.08 0.17 0.70 -0.75 4.34 4.54 1xquA1 ALA 37 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 1xquA1 ALA 38 H 0.12 0.15 -0.07 -0.55 8.40 8.05 1xquA1 ALA 38 HA 0.02 0.16 0.49 -0.75 4.34 4.25 1xquA1 ALA 38 HB3 -0.02 0.06 -0.03 -0.04 1.41 1.38 1xquA1 PRO 39 HA 0.03 0.04 0.46 -0.51 4.44 4.46 1xquA1 PRO 39 HB2 0.01 0.01 0.11 -0.04 2.28 2.37 1xquA1 PRO 39 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 1xquA1 PRO 39 HG2 0.01 0.27 -0.05 -0.04 2.03 2.22 1xquA1 PRO 39 HG3 0.02 -0.01 0.05 -0.04 2.03 2.04 1xquA1 PRO 39 HD2 0.01 0.14 0.03 -0.04 3.68 3.82 1xquA1 PRO 39 HD3 0.02 0.10 0.07 -0.04 3.65 3.80 1xquA1 VAL 40 H 0.02 0.55 -0.04 -0.55 8.24 8.22 1xquA1 VAL 40 HA 0.02 0.15 0.77 -0.75 4.13 4.32 1xquA1 VAL 40 HB -0.01 -0.08 -0.08 -0.04 2.12 1.91 1xquA1 VAL 40 HG13 -0.07 -0.01 -0.24 -0.04 0.97 0.61 1xquA1 VAL 40 HG23 -0.04 0.02 -0.16 -0.04 0.95 0.73 1xquA1 HIS 41 H 0.13 0.27 0.01 -0.55 8.41 8.27 1xquA1 HIS 41 HA 0.05 0.33 0.86 -0.75 4.63 5.12 1xquA1 HIS 41 HB2 0.05 -0.02 -0.02 -0.04 3.26 3.23 1xquA1 HIS 41 HB3 0.06 0.05 0.21 -0.04 3.20 3.47 1xquA1 HIS 41 HD2 0.14 0.14 -0.10 -0.04 6.97 7.11 1xquA1 HIS 41 HE1 0.10 0.08 -0.01 -0.04 7.75 7.88 1xquA1 VAL 42 H 0.21 0.71 0.31 -0.55 8.24 8.92 1xquA1 VAL 42 HA 0.11 0.24 0.99 -0.75 4.13 4.72 1xquA1 VAL 42 HB 0.03 -0.04 0.01 -0.04 2.12 2.08 1xquA1 VAL 42 HG13 0.11 0.00 -0.24 -0.04 0.97 0.80 1xquA1 VAL 42 HG23 -0.01 -0.00 -0.24 -0.04 0.95 0.66 1xquA1 LEU 43 H -0.02 0.74 0.33 -0.55 8.37 8.87 1xquA1 LEU 43 HA -0.04 0.30 1.03 -0.75 4.35 4.89 1xquA1 LEU 43 HB2 -0.30 -0.05 0.12 -0.04 1.64 1.37 1xquA1 LEU 43 HB3 -0.27 0.03 -0.02 -0.04 1.64 1.34 1xquA1 LEU 43 HG -0.13 -0.02 -0.16 -0.04 1.64 1.29 1xquA1 LEU 43 HD13 -0.23 -0.01 -0.07 -0.04 0.93 0.58 1xquA1 LEU 43 HD23 -0.06 0.01 -0.11 -0.04 0.89 0.69 1xquA1 ILE 44 H 0.01 0.73 0.36 -0.55 8.25 8.80 1xquA1 ILE 44 HA -0.02 0.17 1.01 -0.75 4.18 4.58 1xquA1 ILE 44 HB 0.02 -0.08 0.18 -0.04 1.89 1.97 1xquA1 ILE 44 HG12 -0.07 -0.04 -0.14 -0.04 1.49 1.21 1xquA1 ILE 44 HG13 -0.01 -0.02 -0.28 -0.04 1.21 0.86 1xquA1 ILE 44 HG23 -0.03 0.03 -0.09 -0.04 0.93 0.80 1xquA1 ILE 44 HD13 -0.02 0.05 -0.12 -0.04 0.88 0.75 1xquA1 ILE 45 H -0.04 0.84 0.39 -0.55 8.25 8.88 1xquA1 ILE 45 HA 0.03 0.30 0.97 -0.75 4.18 4.73 1xquA1 ILE 45 HB -0.21 -0.04 0.05 -0.04 1.89 1.66 1xquA1 ILE 45 HG12 -0.61 0.06 -0.18 -0.04 1.49 0.72 1xquA1 ILE 45 HG13 -0.32 -0.14 -0.60 -0.04 1.21 0.10 1xquA1 ILE 45 HG23 -0.31 0.05 -0.25 -0.04 0.93 0.37 1xquA1 ILE 45 HD13 -0.89 -0.02 -0.11 -0.04 0.88 -0.19 1xquA1 PRO 46 HA 0.09 0.13 0.87 -0.51 4.44 5.02 1xquA1 PRO 46 HB2 0.12 0.04 0.03 -0.04 2.28 2.43 1xquA1 PRO 46 HB3 0.10 -0.09 0.11 -0.04 2.02 2.11 1xquA1 PRO 46 HG2 0.28 0.12 0.14 -0.04 2.03 2.54 1xquA1 PRO 46 HG3 0.13 -0.10 0.03 -0.04 2.03 2.05 1xquA1 PRO 46 HD2 0.19 0.54 0.38 -0.04 3.68 4.74 1xquA1 PRO 46 HD3 0.13 -0.00 0.07 -0.04 3.65 3.81 1xquA1 LYS 47 H 0.08 0.52 0.12 -0.55 8.42 8.60 1xquA1 LYS 47 HA 0.12 0.07 0.24 -0.75 4.32 3.99 1xquA1 LYS 47 HB2 0.06 0.01 0.00 -0.04 1.87 1.91 1xquA1 LYS 47 HB3 0.06 0.00 -0.04 -0.04 1.79 1.78 1xquA1 LYS 47 HG2 0.03 0.01 -0.19 -0.04 1.46 1.26 1xquA1 LYS 47 HG3 0.04 -0.14 -0.58 -0.04 1.46 0.74 1xquA1 LYS 47 HD2 0.02 0.02 -0.19 -0.04 1.69 1.49 1xquA1 LYS 47 HD3 0.02 -0.00 -0.08 -0.04 1.68 1.58 1xquA1 LYS 47 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.85 1xquA1 LYS 47 HE3 -0.02 -0.02 -0.18 -0.04 2.99 2.73 1xquA1 GLU 48 H 0.10 0.02 -0.16 -0.55 8.60 8.02 1xquA1 GLU 48 HA 0.08 0.07 0.52 -0.75 4.29 4.21 1xquA1 GLU 48 HB2 0.05 -0.01 0.08 -0.04 2.09 2.17 1xquA1 GLU 48 HB3 0.04 -0.05 0.01 -0.04 1.99 1.95 1xquA1 GLU 48 HG2 0.03 0.09 -0.21 -0.04 2.34 2.22 1xquA1 GLU 48 HG3 0.04 0.01 -0.00 -0.04 2.34 2.34 1xquA1 HIS 49 H 0.10 0.14 0.15 -0.55 8.41 8.26 1xquA1 HIS 49 HA -0.77 0.14 0.51 -0.75 4.63 3.75 1xquA1 HIS 49 HB2 0.00 0.10 0.11 -0.04 3.26 3.43 1xquA1 HIS 49 HB3 -0.04 -0.02 0.21 -0.04 3.20 3.31 1xquA1 HIS 49 HD2 -0.05 -0.08 -0.21 -0.04 6.97 6.59 1xquA1 HIS 49 HE1 0.08 -0.12 -0.11 -0.04 7.75 7.56 1xquA1 ILE 50 H -0.46 0.37 0.27 -0.55 8.25 7.88 1xquA1 ILE 50 HA -0.07 0.16 0.42 -0.75 4.18 3.93 1xquA1 ILE 50 HB -0.03 -0.13 0.05 -0.04 1.89 1.74 1xquA1 ILE 50 HG12 -0.05 0.11 -0.10 -0.04 1.49 1.41 1xquA1 ILE 50 HG13 -0.07 -0.07 -0.09 -0.04 1.21 0.94 1xquA1 ILE 50 HG23 -0.00 0.03 -0.04 -0.04 0.93 0.87 1xquA1 ILE 50 HD13 0.01 0.01 -0.18 -0.04 0.88 0.68 1xquA1 ALA 51 H -0.02 0.13 0.11 -0.55 8.40 8.08 1xquA1 ALA 51 HA -0.03 0.41 0.08 -0.75 4.34 4.04 1xquA1 ALA 51 HB3 0.15 -0.01 0.06 -0.04 1.41 1.57 1xquA1 ASN 52 H 0.01 0.18 0.01 -0.55 8.53 8.18 1xquA1 ASN 52 HA -0.01 0.15 0.42 -0.75 4.76 4.57 1xquA1 ASN 52 HB2 -0.04 -0.06 0.22 -0.04 2.88 2.96 1xquA1 ASN 52 HB3 -0.07 0.30 0.17 -0.04 2.79 3.15 1xquA1 ASN 52 HD21 0.21 0.03 -0.10 -0.04 7.03 7.13 1xquA1 ASN 52 HD22 0.05 0.07 -0.07 -0.04 7.74 7.75 1xquA1 VAL 53 H -0.03 0.26 0.09 -0.55 8.24 8.01 1xquA1 VAL 53 HA 0.03 0.10 0.40 -0.75 4.13 3.91 1xquA1 VAL 53 HB 0.05 0.05 0.05 -0.04 2.12 2.22 1xquA1 VAL 53 HG13 0.06 0.02 -0.01 -0.04 0.97 0.99 1xquA1 VAL 53 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.85 1xquA1 LYS 54 H 0.01 0.04 -0.24 -0.55 8.42 7.68 1xquA1 LYS 54 HA 0.02 0.14 0.51 -0.75 4.32 4.24 1xquA1 LYS 54 HB2 0.03 -0.09 0.03 -0.04 1.87 1.79 1xquA1 LYS 54 HB3 0.03 0.04 -0.14 -0.04 1.79 1.67 1xquA1 LYS 54 HG2 0.02 0.04 0.03 -0.04 1.46 1.52 1xquA1 LYS 54 HG3 0.02 0.03 0.05 -0.04 1.46 1.52 1xquA1 LYS 54 HD2 0.02 0.04 -0.01 -0.04 1.69 1.71 1xquA1 LYS 54 HD3 0.03 -0.06 -0.03 -0.04 1.68 1.58 1xquA1 LYS 54 HE2 0.05 -0.04 -0.06 -0.04 2.99 2.89 1xquA1 LYS 54 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 1xquA1 GLU 55 H 0.02 0.28 -0.38 -0.55 8.60 7.97 1xquA1 GLU 55 HA 0.02 0.18 0.71 -0.75 4.29 4.44 1xquA1 GLU 55 HB2 0.01 0.04 0.04 -0.04 2.09 2.14 1xquA1 GLU 55 HB3 0.02 0.02 0.15 -0.04 1.99 2.14 1xquA1 GLU 55 HG2 0.03 -0.09 -0.03 -0.04 2.34 2.21 1xquA1 GLU 55 HG3 0.03 -0.14 0.08 -0.04 2.34 2.27 1xquA1 ILE 56 H 0.03 0.37 -0.31 -0.55 8.25 7.79 1xquA1 ILE 56 HA 0.03 0.01 0.63 -0.75 4.18 4.10 1xquA1 ILE 56 HB 0.04 0.22 0.15 -0.04 1.89 2.26 1xquA1 ILE 56 HG12 0.04 -0.04 0.01 -0.04 1.49 1.46 1xquA1 ILE 56 HG13 0.07 -0.03 0.02 -0.04 1.21 1.23 1xquA1 ILE 56 HG23 0.04 -0.03 -0.15 -0.04 0.93 0.75 1xquA1 ILE 56 HD13 0.05 -0.00 -0.10 -0.04 0.88 0.79 1xquA1 ASN 57 H 0.03 0.10 0.18 -0.55 8.53 8.28 1xquA1 ASN 57 HA 0.02 0.21 0.55 -0.75 4.76 4.79 1xquA1 ASN 57 HB2 0.02 -0.10 0.16 -0.04 2.88 2.92 1xquA1 ASN 57 HB3 0.02 0.23 -0.13 -0.04 2.79 2.87 1xquA1 ASN 57 HD21 0.02 0.03 -0.03 -0.04 7.03 7.00 1xquA1 ASN 57 HD22 0.02 0.09 -0.11 -0.04 7.74 7.69 1xquA1 GLU 58 H 0.01 0.24 0.15 -0.55 8.60 8.46 1xquA1 GLU 58 HA 0.01 0.07 0.44 -0.75 4.29 4.06 1xquA1 SER 59 H 0.01 0.05 -0.27 -0.55 8.46 7.71 1xquA1 SER 59 HA 0.01 0.11 0.40 -0.75 4.49 4.26 1xquA1 SER 59 HB2 0.01 0.01 0.07 -0.04 3.95 4.01 1xquA1 SER 59 HB3 0.02 -0.03 0.03 -0.04 3.93 3.91 1xquA1 ASN 60 H 0.02 0.22 -0.12 -0.55 8.53 8.11 1xquA1 ASN 60 HA 0.02 0.24 0.93 -0.75 4.76 5.20 1xquA1 ASN 60 HB2 0.03 -0.01 0.15 -0.04 2.88 3.00 1xquA1 ASN 60 HB3 0.02 0.07 -0.09 -0.04 2.79 2.76 1xquA1 ASN 60 HD21 0.02 0.31 0.06 -0.04 7.03 7.38 1xquA1 ASN 60 HD22 0.02 0.02 -0.03 -0.04 7.74 7.71 1xquA1 ALA 61 H 0.02 0.44 0.05 -0.55 8.40 8.37 1xquA1 ALA 61 HA 0.04 0.01 0.27 -0.75 4.34 3.91 1xquA1 ALA 61 HB3 0.02 0.03 -0.02 -0.04 1.41 1.41 1xquA1 GLN 62 H 0.03 0.18 -0.35 -0.55 8.47 7.78 1xquA1 GLN 62 HA 0.02 0.06 0.37 -0.75 4.36 4.07 1xquA1 GLN 62 HB2 0.02 0.05 -0.01 -0.04 2.15 2.18 1xquA1 GLN 62 HB3 0.02 -0.01 0.05 -0.04 2.02 2.05 1xquA1 GLN 62 HG2 0.02 -0.00 0.00 -0.04 2.40 2.38 1xquA1 GLN 62 HG3 0.02 0.06 0.00 -0.04 2.39 2.43 1xquA1 GLN 62 HE21 0.01 0.02 -0.03 -0.04 6.97 6.92 1xquA1 GLN 62 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 1xquA1 ILE 63 H 0.04 0.46 -0.27 -0.55 8.25 7.93 1xquA1 ILE 63 HA 0.05 0.01 0.50 -0.75 4.18 3.98 1xquA1 ILE 63 HB 0.05 0.08 0.13 -0.04 1.89 2.11 1xquA1 ILE 63 HG12 0.07 0.07 0.03 -0.04 1.49 1.62 1xquA1 ILE 63 HG13 0.07 -0.09 -0.01 -0.04 1.21 1.14 1xquA1 ILE 63 HG23 0.06 0.04 -0.08 -0.04 0.93 0.91 1xquA1 ILE 63 HD13 0.06 0.04 0.05 -0.04 0.88 0.98 1xquA1 LEU 64 H 0.06 0.45 -0.19 -0.55 8.37 8.15 1xquA1 LEU 64 HA 0.13 0.03 0.37 -0.75 4.35 4.11 1xquA1 LEU 64 HB2 0.05 0.14 0.08 -0.04 1.64 1.87 1xquA1 LEU 64 HB3 0.10 -0.01 -0.01 -0.04 1.64 1.68 1xquA1 LEU 64 HG 0.09 -0.03 0.07 -0.04 1.64 1.73 1xquA1 LEU 64 HD13 0.06 0.01 0.01 -0.04 0.93 0.98 1xquA1 LEU 64 HD23 0.21 -0.01 -0.02 -0.04 0.89 1.04 1xquA1 ILE 65 H 0.04 0.33 -0.37 -0.55 8.25 7.70 1xquA1 ILE 65 HA 0.03 0.07 0.49 -0.75 4.18 4.01 1xquA1 ILE 65 HB 0.02 0.21 0.15 -0.04 1.89 2.23 1xquA1 ILE 65 HG12 -0.02 0.00 -0.01 -0.04 1.49 1.43 1xquA1 ILE 65 HG13 0.01 -0.02 0.02 -0.04 1.21 1.17 1xquA1 ILE 65 HG23 0.00 -0.00 -0.13 -0.04 0.93 0.76 1xquA1 ILE 65 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 1xquA1 ASP 66 H 0.03 0.30 -0.04 -0.55 8.40 8.15 1xquA1 ASP 66 HA 0.00 0.03 0.45 -0.75 4.63 4.35 1xquA1 ASP 66 HB2 0.04 0.17 0.11 -0.04 2.71 2.99 1xquA1 ASP 66 HB3 0.05 -0.06 -0.07 -0.04 2.70 2.57 1xquA1 ILE 67 H 0.03 0.66 -0.19 -0.55 8.25 8.20 1xquA1 ILE 67 HA -0.05 -0.01 0.29 -0.75 4.18 3.66 1xquA1 ILE 67 HB -0.03 0.09 0.08 -0.04 1.89 1.98 1xquA1 ILE 67 HG12 0.04 -0.01 -0.17 -0.04 1.49 1.31 1xquA1 ILE 67 HG13 0.04 0.06 -0.08 -0.04 1.21 1.19 1xquA1 ILE 67 HG23 -0.34 -0.01 -0.21 -0.04 0.93 0.33 1xquA1 ILE 67 HD13 0.14 -0.02 -0.18 -0.04 0.88 0.78 1xquA1 HIS 68 H 0.08 0.51 -0.18 -0.55 8.41 8.28 1xquA1 HIS 68 HA -0.14 0.04 0.51 -0.75 4.63 4.28 1xquA1 HIS 68 HB2 -0.08 0.06 0.13 -0.04 3.26 3.33 1xquA1 HIS 68 HB3 -0.07 -0.02 0.02 -0.04 3.20 3.08 1xquA1 HIS 68 HD2 -0.12 0.01 -0.02 -0.04 6.97 6.79 1xquA1 HIS 68 HE1 -0.25 -0.06 -0.03 -0.04 7.75 7.37 1xquA1 LYS 69 H 0.00 0.69 -0.11 -0.55 8.42 8.45 1xquA1 LYS 69 HA -0.05 0.01 0.47 -0.75 4.32 4.00 1xquA1 LYS 69 HB2 -0.03 0.06 0.11 -0.04 1.87 1.97 1xquA1 LYS 69 HB3 -0.08 0.07 0.18 -0.04 1.79 1.93 1xquA1 LYS 69 HG2 -0.15 -0.02 -0.18 -0.04 1.46 1.07 1xquA1 LYS 69 HG3 -0.06 -0.02 0.01 -0.04 1.46 1.36 1xquA1 LYS 69 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.59 1xquA1 LYS 69 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 1xquA1 LYS 69 HE2 -0.04 -0.00 -0.05 -0.04 2.99 2.86 1xquA1 LYS 69 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1xquA1 ALA 70 H -0.15 0.67 -0.15 -0.55 8.40 8.22 1xquA1 ALA 70 HA -0.45 -0.00 0.34 -0.75 4.34 3.47 1xquA1 ALA 70 HB3 -0.22 0.01 -0.06 -0.04 1.41 1.10 1xquA1 ALA 71 H -0.16 0.57 -0.15 -0.55 8.40 8.12 1xquA1 ALA 71 HA -0.17 -0.02 0.40 -0.75 4.34 3.79 1xquA1 ALA 71 HB3 -0.18 0.03 0.04 -0.04 1.41 1.25 1xquA1 ASN 72 H -0.10 0.60 -0.27 -0.55 8.53 8.21 1xquA1 ASN 72 HA -0.10 0.02 0.49 -0.75 4.76 4.41 1xquA1 ASN 72 HB2 -0.03 0.19 0.20 -0.04 2.88 3.20 1xquA1 ASN 72 HB3 -0.02 -0.06 -0.03 -0.04 2.79 2.64 1xquA1 ASN 72 HD21 0.07 -0.04 -0.04 -0.04 7.03 6.97 1xquA1 ASN 72 HD22 0.03 0.00 -0.07 -0.04 7.74 7.66 1xquA1 LYS 73 H -0.15 0.49 -0.08 -0.55 8.42 8.14 1xquA1 LYS 73 HA -0.07 0.02 0.41 -0.75 4.32 3.93 1xquA1 LYS 73 HB2 -0.16 0.04 0.09 -0.04 1.87 1.80 1xquA1 LYS 73 HB3 -0.22 0.03 0.09 -0.04 1.79 1.66 1xquA1 LYS 73 HG2 -0.03 -0.02 -0.07 -0.04 1.46 1.31 1xquA1 LYS 73 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.39 1xquA1 LYS 73 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.54 1xquA1 LYS 73 HD3 -0.07 0.00 -0.03 -0.04 1.68 1.54 1xquA1 LYS 73 HE2 0.04 -0.02 0.00 -0.04 2.99 2.97 1xquA1 LYS 73 HE3 0.14 -0.01 0.00 -0.04 2.99 3.08 1xquA1 VAL 74 H -0.14 0.74 -0.04 -0.55 8.24 8.26 1xquA1 VAL 74 HA -0.06 0.06 0.45 -0.75 4.13 3.82 1xquA1 VAL 74 HB -0.12 0.06 -0.01 -0.04 2.12 2.01 1xquA1 VAL 74 HG13 -0.16 -0.01 -0.17 -0.04 0.97 0.58 1xquA1 VAL 74 HG23 0.03 0.06 -0.12 -0.04 0.95 0.88 1xquA1 ALA 75 H -0.22 0.52 -0.34 -0.55 8.40 7.81 1xquA1 ALA 75 HA -0.21 0.00 0.25 -0.75 4.34 3.64 1xquA1 ALA 75 HB3 -0.42 0.05 0.01 -0.04 1.41 1.01 1xquA1 GLU 76 H -0.08 0.50 -0.23 -0.55 8.60 8.24 1xquA1 GLU 76 HA -0.02 -0.12 0.66 -0.75 4.29 4.05 1xquA1 GLU 76 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 1xquA1 GLU 76 HB3 -0.01 -0.03 0.09 -0.04 1.99 2.00 1xquA1 GLU 76 HG2 -0.05 0.18 0.26 -0.04 2.34 2.69 1xquA1 GLU 76 HG3 -0.03 0.01 0.07 -0.04 2.34 2.36 1xquA1 ASP 77 H -0.06 0.64 0.01 -0.55 8.40 8.44 1xquA1 ASP 77 HA -0.02 -0.01 0.39 -0.75 4.63 4.23 1xquA1 ASP 77 HB2 -0.06 0.02 0.23 -0.04 2.71 2.86 1xquA1 ASP 77 HB3 -0.02 -0.03 0.02 -0.04 2.70 2.63 1xquA1 LEU 78 H -0.12 0.72 -0.17 -0.55 8.37 8.25 1xquA1 LEU 78 HA -0.10 0.12 0.60 -0.75 4.35 4.21 1xquA1 LEU 78 HB2 -0.17 0.00 -0.04 -0.04 1.64 1.39 1xquA1 LEU 78 HB3 -0.17 -0.02 0.08 -0.04 1.64 1.49 1xquA1 LEU 78 HG -0.34 0.10 -0.01 -0.04 1.64 1.35 1xquA1 LEU 78 HD13 -0.73 -0.02 -0.10 -0.04 0.93 0.03 1xquA1 LEU 78 HD23 -0.40 -0.00 -0.11 -0.04 0.89 0.34 1xquA1 GLY 79 H -0.05 0.41 -0.55 -0.55 8.43 7.69 1xquA1 GLY 79 HA2 -0.02 -0.00 0.35 -0.51 4.01 3.83 1xquA1 GLY 79 HA3 -0.02 0.04 0.27 -0.51 4.01 3.79 1xquA1 ILE 80 H -0.03 0.55 0.03 -0.55 8.25 8.25 1xquA1 ILE 80 HA 0.01 0.20 0.97 -0.75 4.18 4.61 1xquA1 ILE 80 HB 0.04 0.02 0.11 -0.04 1.89 2.02 1xquA1 ILE 80 HG12 -0.08 0.04 -0.14 -0.04 1.49 1.28 1xquA1 ILE 80 HG13 -0.04 0.01 -0.20 -0.04 1.21 0.94 1xquA1 ILE 80 HG23 -0.01 0.04 -0.21 -0.04 0.93 0.70 1xquA1 ILE 80 HD13 -0.04 -0.00 -0.24 -0.04 0.88 0.55 1xquA1 ALA 81 H 0.01 0.26 -0.02 -0.55 8.40 8.10 1xquA1 ALA 81 HA 0.24 0.07 0.19 -0.75 4.34 4.08 1xquA1 ALA 81 HB3 0.05 -0.01 -0.16 -0.04 1.41 1.25 1xquA1 GLU 82 H 0.03 0.07 -0.29 -0.55 8.60 7.87 1xquA1 GLU 82 HA 0.02 0.08 0.31 -0.75 4.29 3.95 1xquA1 GLU 82 HB2 0.01 -0.00 -0.01 -0.04 2.09 2.05 1xquA1 GLU 82 HB3 0.01 0.04 -0.09 -0.04 1.99 1.90 1xquA1 GLU 82 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 1xquA1 GLU 82 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.26 1xquA1 LYS 83 H 0.02 0.08 -0.16 -0.55 8.42 7.81 1xquA1 LYS 83 HA 0.00 0.09 0.70 -0.75 4.32 4.36 1xquA1 LYS 83 HB2 0.02 -0.00 0.09 -0.04 1.87 1.94 1xquA1 LYS 83 HB3 0.01 0.03 -0.04 -0.04 1.79 1.75 1xquA1 LYS 83 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 1xquA1 LYS 83 HG3 0.00 -0.05 -0.02 -0.04 1.46 1.35 1xquA1 LYS 83 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1xquA1 LYS 83 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1xquA1 LYS 83 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1xquA1 LYS 83 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1xquA1 GLY 84 H 0.06 0.32 -0.19 -0.55 8.43 8.07 1xquA1 GLY 84 HA2 -0.01 0.07 0.24 -0.51 4.01 3.80 1xquA1 GLY 84 HA3 -0.05 0.13 0.66 -0.51 4.01 4.25 1xquA1 TYR 85 H -0.27 0.23 0.21 -0.55 8.29 7.91 1xquA1 TYR 85 HA -0.01 0.17 0.86 -0.75 4.56 4.83 1xquA1 TYR 85 HB2 -0.01 0.12 0.04 -0.04 3.06 3.18 1xquA1 TYR 85 HB3 -0.02 0.03 -0.38 -0.04 2.98 2.57 1xquA1 TYR 85 HD2 -0.01 0.03 -0.39 -0.04 7.15 6.74 1xquA1 TYR 85 HE2 -0.01 -0.03 -0.11 -0.04 6.85 6.66 1xquA1 ARG 86 H 0.17 0.69 0.38 -0.55 8.46 9.15 1xquA1 ARG 86 HA 0.05 0.11 0.93 -0.75 4.34 4.68 1xquA1 ARG 86 HB2 0.02 0.06 -0.01 -0.04 1.90 1.93 1xquA1 ARG 86 HB3 0.03 -0.03 0.10 -0.04 1.80 1.87 1xquA1 ARG 86 HG2 0.04 -0.05 -0.34 -0.04 1.67 1.28 1xquA1 ARG 86 HG3 0.03 0.00 0.04 -0.04 1.67 1.71 1xquA1 ARG 86 HD2 -0.02 -0.03 -0.08 -0.04 3.22 3.06 1xquA1 ARG 86 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.11 1xquA1 LEU 87 H 0.13 0.19 0.20 -0.55 8.37 8.34 1xquA1 LEU 87 HA 0.20 0.46 1.09 -0.75 4.35 5.34 1xquA1 LEU 87 HB2 0.19 -0.03 0.14 -0.04 1.64 1.90 1xquA1 LEU 87 HB3 0.28 -0.04 -0.02 -0.04 1.64 1.81 1xquA1 LEU 87 HG 0.36 -0.00 -0.21 -0.04 1.64 1.75 1xquA1 LEU 87 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1xquA1 LEU 87 HD23 0.00 0.02 -0.05 -0.04 0.89 0.82 1xquA1 ILE 88 H 0.21 0.56 0.34 -0.55 8.25 8.82 1xquA1 ILE 88 HA 0.05 0.16 0.93 -0.75 4.18 4.57 1xquA1 ILE 88 HB -0.01 -0.06 0.10 -0.04 1.89 1.87 1xquA1 ILE 88 HG12 0.01 0.12 -0.14 -0.04 1.49 1.45 1xquA1 ILE 88 HG13 0.02 -0.04 -0.41 -0.04 1.21 0.74 1xquA1 ILE 88 HG23 -0.08 -0.01 -0.12 -0.04 0.93 0.68 1xquA1 ILE 88 HD13 -0.07 0.01 -0.07 -0.04 0.88 0.72 1xquA1 THR 89 H -0.18 0.27 0.22 -0.55 8.28 8.04 1xquA1 THR 89 HA -0.33 0.22 0.73 -0.75 4.39 4.25 1xquA1 THR 89 HB -1.86 -0.01 0.02 -0.04 4.32 2.42 1xquA1 THR 89 HG23 -0.35 -0.02 -0.03 -0.04 1.22 0.77 1xquA1 ASN 90 H -0.23 0.25 0.22 -0.55 8.53 8.23 1xquA1 ASN 90 HA -0.09 0.17 0.87 -0.75 4.76 4.96 1xquA1 ASN 90 HB2 -0.12 -0.05 -0.00 -0.04 2.88 2.67 1xquA1 ASN 90 HB3 -0.08 0.00 -0.17 -0.04 2.79 2.50 1xquA1 ASN 90 HD21 -0.12 0.03 -0.10 -0.04 7.03 6.80 1xquA1 ASN 90 HD22 -0.06 -0.06 -0.14 -0.04 7.74 7.44 1xquA1 CYS 91 H -0.05 0.30 0.14 -0.55 8.50 8.34 1xquA1 CYS 91 HA -0.06 0.13 0.94 -0.75 4.58 4.84 1xquA1 CYS 91 HB2 -0.00 0.07 0.18 -0.04 2.97 3.17 1xquA1 CYS 91 HB3 0.03 0.01 -0.01 -0.04 2.97 2.95 1xquA1 GLY 92 H -0.02 0.17 -0.01 -0.55 8.43 8.03 1xquA1 GLY 92 HA2 0.39 0.07 0.34 -0.51 4.01 4.29 1xquA1 GLY 92 HA3 0.13 0.15 0.58 -0.51 4.01 4.36 1xquA1 VAL 93 H 0.22 0.16 0.16 -0.55 8.24 8.22 1xquA1 VAL 93 HA 0.15 0.30 0.41 -0.75 4.13 4.24 1xquA1 VAL 93 HB 0.10 0.09 0.06 -0.04 2.12 2.32 1xquA1 VAL 93 HG13 0.19 0.03 0.05 -0.04 0.97 1.20 1xquA1 VAL 93 HG23 0.06 -0.00 -0.05 -0.04 0.95 0.91 1xquA1 ALA 94 H 0.06 0.04 -0.05 -0.55 8.40 7.91 1xquA1 ALA 94 HA 0.03 0.14 0.53 -0.75 4.34 4.29 1xquA1 ALA 94 HB3 0.02 0.01 0.07 -0.04 1.41 1.48 1xquA1 ALA 95 H 0.03 0.09 -0.47 -0.55 8.40 7.50 1xquA1 ALA 95 HA -0.01 0.21 0.76 -0.75 4.34 4.55 1xquA1 ALA 95 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 1xquA1 GLY 96 H 0.02 0.36 -0.53 -0.55 8.43 7.73 1xquA1 GLY 96 HA2 0.02 0.07 0.23 -0.51 4.01 3.82 1xquA1 GLY 96 HA3 -0.01 0.09 0.36 -0.51 4.01 3.95 1xquA1 GLN 97 H -0.04 0.33 -0.29 -0.55 8.47 7.92 1xquA1 GLN 97 HA -0.07 0.06 0.47 -0.75 4.36 4.06 1xquA1 GLN 97 HB2 -0.23 -0.03 -0.23 -0.04 2.15 1.62 1xquA1 GLN 97 HB3 -0.53 -0.16 -0.24 -0.04 2.02 1.05 1xquA1 GLN 97 HG2 -0.69 -0.05 -0.33 -0.04 2.40 1.29 1xquA1 GLN 97 HG3 -0.22 0.05 0.03 -0.04 2.39 2.21 1xquA1 GLN 97 HE21 -0.20 0.34 0.16 -0.04 6.97 7.22 1xquA1 GLN 97 HE22 -0.19 0.29 0.15 -0.04 7.69 7.91 1xquA1 THR 98 H -0.02 0.03 0.19 -0.55 8.28 7.93 1xquA1 THR 98 HA 0.15 0.18 0.84 -0.75 4.39 4.81 1xquA1 THR 98 HB 0.05 -0.02 0.04 -0.04 4.32 4.36 1xquA1 THR 98 HG23 0.05 0.08 -0.20 -0.04 1.22 1.11 1xquA1 VAL 99 H -0.06 0.08 0.14 -0.55 8.24 7.85 1xquA1 VAL 99 HA -0.06 0.15 0.84 -0.75 4.13 4.31 1xquA1 VAL 99 HB -0.44 0.05 0.19 -0.04 2.12 1.88 1xquA1 VAL 99 HG13 -1.16 -0.03 -0.06 -0.04 0.97 -0.32 1xquA1 VAL 99 HG23 -0.29 0.01 -0.04 -0.04 0.95 0.59 1xquA1 PHE 100 H 0.22 0.19 -0.02 -0.55 8.34 8.18 1xquA1 PHE 100 HA 0.03 0.23 0.56 -0.75 4.62 4.69 1xquA1 PHE 100 HB2 0.02 0.01 0.09 -0.04 3.15 3.24 1xquA1 PHE 100 HB3 0.02 -0.04 0.16 -0.04 3.06 3.16 1xquA1 PHE 100 HD2 0.01 0.02 -0.21 -0.04 7.28 7.05 1xquA1 PHE 100 HE2 0.01 0.03 -0.14 -0.04 7.38 7.25 1xquA1 PHE 100 HZ 0.01 -0.15 -0.16 -0.04 7.32 6.98 1xquA1 HIS 101 H 0.01 0.34 -0.51 -0.55 8.41 7.70 1xquA1 HIS 101 HA -0.30 0.19 0.51 -0.75 4.63 4.27 1xquA1 HIS 101 HB2 -0.06 -0.09 -0.03 -0.04 3.26 3.05 1xquA1 HIS 101 HB3 -0.04 -0.10 0.01 -0.04 3.20 3.04 1xquA1 HIS 101 HD2 0.10 0.24 -0.34 -0.04 6.97 6.92 1xquA1 HIS 101 HE1 0.14 0.12 -0.28 -0.04 7.75 7.69 1xquA1 LEU 102 H -0.02 0.67 0.08 -0.55 8.37 8.55 1xquA1 LEU 102 HA 0.10 -0.05 0.37 -0.75 4.35 4.02 1xquA1 LEU 102 HB2 0.02 -0.16 -0.23 -0.04 1.64 1.24 1xquA1 LEU 102 HB3 0.08 0.07 0.06 -0.04 1.64 1.81 1xquA1 LEU 102 HG 0.13 0.06 -0.30 -0.04 1.64 1.49 1xquA1 LEU 102 HD13 0.00 -0.05 -0.10 -0.04 0.93 0.73 1xquA1 LEU 102 HD23 0.07 -0.01 -0.22 -0.04 0.89 0.69 1xquA1 HIS 103 H -0.04 0.16 0.34 -0.55 8.41 8.33 1xquA1 HIS 103 HA 0.05 0.24 0.69 -0.75 4.63 4.85 1xquA1 HIS 103 HB2 -0.12 0.00 0.02 -0.04 3.26 3.12 1xquA1 HIS 103 HB3 0.03 0.09 -0.07 -0.04 3.20 3.21 1xquA1 HIS 103 HD2 -0.44 0.01 -0.14 -0.04 6.97 6.35 1xquA1 HIS 103 HE1 -0.02 0.02 0.15 -0.04 7.75 7.86 1xquA1 TYR 104 H 0.15 0.52 0.36 -0.55 8.29 8.77 1xquA1 TYR 104 HA -0.06 0.30 1.03 -0.75 4.56 5.07 1xquA1 TYR 104 HB2 -0.10 -0.02 0.13 -0.04 3.06 3.03 1xquA1 TYR 104 HB3 -0.07 0.03 -0.09 -0.04 2.98 2.81 1xquA1 TYR 104 HD2 -0.04 -0.01 -0.17 -0.04 7.15 6.89 1xquA1 TYR 104 HE2 0.06 -0.00 -0.14 -0.04 6.85 6.73 1xquA1 HIS 105 H 0.18 0.83 0.42 -0.55 8.41 9.30 1xquA1 HIS 105 HA 0.17 0.25 1.07 -0.75 4.63 5.36 1xquA1 HIS 105 HB2 0.02 -0.08 0.21 -0.04 3.26 3.37 1xquA1 HIS 105 HB3 0.04 0.03 -0.01 -0.04 3.20 3.23 1xquA1 HIS 105 HD2 -0.14 0.11 0.00 -0.04 6.97 6.90 1xquA1 HIS 105 HE1 0.26 -0.02 -0.03 -0.04 7.75 7.91 1xquA1 LEU 106 H 0.15 0.85 0.35 -0.55 8.37 9.17 1xquA1 LEU 106 HA 0.07 0.26 0.98 -0.75 4.35 4.91 1xquA1 LEU 106 HB2 -0.06 -0.05 0.00 -0.04 1.64 1.49 1xquA1 LEU 106 HB3 0.00 -0.04 0.14 -0.04 1.64 1.70 1xquA1 LEU 106 HG -0.10 0.01 -0.40 -0.04 1.64 1.10 1xquA1 LEU 106 HD13 -0.44 0.02 -0.11 -0.04 0.93 0.35 1xquA1 LEU 106 HD23 -0.19 -0.03 -0.14 -0.04 0.89 0.50 1xquA1 LEU 107 H 0.07 0.71 0.33 -0.55 8.37 8.93 1xquA1 LEU 107 HA -0.03 0.34 1.07 -0.75 4.35 4.97 1xquA1 LEU 107 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.67 1xquA1 LEU 107 HB3 -0.08 0.05 0.01 -0.04 1.64 1.59 1xquA1 LEU 107 HG -0.10 -0.14 -0.50 -0.04 1.64 0.86 1xquA1 LEU 107 HD13 -0.13 0.01 -0.12 -0.04 0.93 0.65 1xquA1 LEU 107 HD23 -0.66 0.02 -0.05 -0.04 0.89 0.16 1xquA1 GLY 108 H 0.01 0.62 0.36 -0.55 8.43 8.88 1xquA1 GLY 108 HA2 0.04 0.13 0.51 -0.51 4.01 4.18 1xquA1 GLY 108 HA3 0.05 0.08 0.47 -0.51 4.01 4.10 1xquA1 GLY 109 H 0.02 0.28 0.20 -0.55 8.43 8.39 1xquA1 GLY 109 HA2 0.01 0.05 0.36 -0.51 4.01 3.92 1xquA1 GLY 109 HA3 0.01 0.06 0.58 -0.51 4.01 4.14 1xquA1 VAL 110 H 0.01 0.22 -0.12 -0.55 8.24 7.80 1xquA1 VAL 110 HA 0.00 0.09 0.59 -0.75 4.13 4.06 1xquA1 VAL 110 HB 0.01 0.06 -0.14 -0.04 2.12 2.00 1xquA1 VAL 110 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.81 1xquA1 VAL 110 HG23 0.00 0.04 0.05 -0.04 0.95 1.01 1xquA1 ASP 111 H 0.00 0.12 0.06 -0.55 8.40 8.04 1xquA1 ASP 111 HA -0.00 0.17 0.43 -0.75 4.63 4.47 1xquA1 ASP 111 HB2 -0.00 -0.04 0.07 -0.04 2.71 2.69 1xquA1 ASP 111 HB3 -0.00 -0.01 0.05 -0.04 2.70 2.70 1xquA1 GLY 113 HA2 -0.01 -0.05 0.17 -0.51 4.01 3.62 1xquA1 GLY 113 HA3 -0.01 -0.05 0.23 -0.51 4.01 3.67 1xquA1 PRO 114 HA -0.01 0.10 0.22 -0.51 4.44 4.24 1xquA1 PRO 114 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.20 1xquA1 PRO 114 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1xquA1 PRO 114 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.06 1xquA1 PRO 114 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1xquA1 PRO 114 HD2 -0.01 0.12 0.14 -0.04 3.68 3.90 1xquA1 PRO 114 HD3 -0.01 0.11 0.17 -0.04 3.65 3.89 1xquA1 LYS 115 H -0.01 0.10 -0.07 -0.55 8.42 7.89 1xquA1 LYS 115 HA -0.01 -0.06 0.34 -0.75 4.32 3.84 1xquA1 ILE 116 H -0.01 0.11 0.24 -0.55 8.25 8.04 1xquA1 ILE 116 HA -0.01 0.20 0.41 -0.75 4.18 4.02 1xquA1 ILE 116 HB -0.01 0.11 0.13 -0.04 1.89 2.08 1xquA1 ILE 116 HG12 -0.01 -0.04 0.07 -0.04 1.49 1.47 1xquA1 ILE 116 HG13 -0.01 0.06 0.06 -0.04 1.21 1.28 1xquA1 ILE 116 HG23 -0.01 -0.02 0.09 -0.04 0.93 0.95 1xquA1 ILE 116 HD13 -0.00 -0.01 0.05 -0.04 0.88 0.88