============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 9 0.900 90.436 101.085 79.503 -99.200 -91.000 PHE 12 1.000 97.457 106.647 88.658 -99.200 -91.000 TRP 17 1.040 97.189 111.258 94.221 -99.200 -91.000 TRP6 17 1.020 97.656 109.084 93.428 -99.200 -91.000 TRP 20 1.040 101.303 117.866 94.794 -99.200 -91.000 TRP6 20 1.020 99.158 117.776 95.774 -99.200 -91.000 TYR 27 0.840 97.938 101.774 85.874 -99.200 -91.000 PHE 30 1.000 95.635 94.621 80.432 -99.200 -91.000 HIS 31 0.900 88.601 93.206 85.572 -99.200 -91.000 PHE 38 1.000 89.597 69.368 87.522 -99.200 -91.000 HIS 43 0.900 95.084 80.162 79.378 -99.200 -91.000 HIS 49 0.900 95.561 74.548 98.191 -99.200 -91.000 PHE 81 1.000 105.821 111.572 92.575 -99.200 -91.000 TYR 90 0.840 109.778 107.600 85.322 -99.200 -91.000 TYR 93 0.840 104.597 104.609 92.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1waqA1 ALA 17 HA 0.01 -0.04 0.17 -0.75 4.34 3.72 1waqA1 ALA 17 HB3 0.01 -0.01 0.02 -0.04 1.41 1.38 1waqA1 ARG 18 H 0.01 0.19 0.07 -0.55 8.46 8.18 1waqA1 ARG 18 HA 0.00 0.06 0.67 -0.75 4.34 4.31 1waqA1 ARG 18 HB2 0.03 -0.01 0.03 -0.04 1.90 1.91 1waqA1 ARG 18 HB3 0.01 0.05 0.05 -0.04 1.80 1.88 1waqA1 ARG 18 HG2 0.02 -0.03 -0.02 -0.04 1.67 1.59 1waqA1 ARG 18 HG3 0.02 0.01 0.01 -0.04 1.67 1.66 1waqA1 ARG 18 HD2 -0.00 0.05 -0.05 -0.04 3.22 3.17 1waqA1 ARG 18 HD3 0.00 -0.04 -0.26 -0.04 3.22 2.88 1waqA1 CYS 19 H -0.01 0.52 0.06 -0.55 8.50 8.53 1waqA1 CYS 19 HA -0.00 0.10 0.14 -0.75 4.58 4.06 1waqA1 CYS 19 HB2 -0.02 0.13 -0.14 -0.04 2.97 2.90 1waqA1 CYS 19 HB3 -0.02 -0.09 0.03 -0.04 2.97 2.85 1waqA1 SER 20 H -0.01 0.62 0.41 -0.55 8.46 8.94 1waqA1 SER 20 HA 0.02 0.01 0.19 -0.75 4.49 3.96 1waqA1 SER 20 HB2 -0.03 -0.16 0.19 -0.04 3.95 3.91 1waqA1 SER 20 HB3 0.03 0.10 0.05 -0.04 3.93 4.06 1waqA1 ARG 21 H -0.07 0.15 0.12 -0.55 8.46 8.11 1waqA1 ARG 21 HA -0.10 0.21 0.75 -0.75 4.34 4.44 1waqA1 ARG 21 HB2 -0.14 -0.07 -0.00 -0.04 1.90 1.64 1waqA1 ARG 21 HB3 -0.22 -0.02 0.06 -0.04 1.80 1.58 1waqA1 ARG 21 HG2 -0.15 0.08 -0.08 -0.04 1.67 1.48 1waqA1 ARG 21 HG3 -0.11 -0.06 -0.23 -0.04 1.67 1.22 1waqA1 ARG 21 HD2 -0.61 0.18 -0.17 -0.04 3.22 2.58 1waqA1 ARG 21 HD3 -0.30 -0.04 -0.40 -0.04 3.22 2.44 1waqA1 LYS 22 H -0.23 0.73 0.38 -0.55 8.42 8.75 1waqA1 LYS 22 HA -0.02 0.15 0.91 -0.75 4.32 4.61 1waqA1 LYS 22 HB2 -0.58 0.06 -0.00 -0.04 1.87 1.30 1waqA1 LYS 22 HB3 -0.06 -0.07 0.11 -0.04 1.79 1.74 1waqA1 LYS 22 HG2 -0.11 -0.01 -0.40 -0.04 1.46 0.89 1waqA1 LYS 22 HG3 -0.10 0.00 -0.10 -0.04 1.46 1.22 1waqA1 LYS 22 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 1waqA1 LYS 22 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 1waqA1 LYS 22 HE2 -0.03 0.03 -0.18 -0.04 2.99 2.77 1waqA1 LYS 22 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.87 1waqA1 ALA 23 H 0.07 0.12 0.13 -0.55 8.40 8.18 1waqA1 ALA 23 HA 0.05 0.06 0.52 -0.75 4.34 4.22 1waqA1 ALA 23 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 1waqA1 LEU 24 H -0.32 0.04 0.19 -0.55 8.37 7.72 1waqA1 LEU 24 HA -0.01 0.14 0.33 -0.75 4.35 4.05 1waqA1 LEU 24 HB2 0.15 0.11 -0.32 -0.04 1.64 1.54 1waqA1 LEU 24 HB3 -0.10 -0.02 0.03 -0.04 1.64 1.52 1waqA1 LEU 24 HG -0.13 -0.04 -0.25 -0.04 1.64 1.17 1waqA1 LEU 24 HD13 -0.14 -0.00 -0.00 -0.04 0.93 0.74 1waqA1 LEU 24 HD23 -0.07 0.02 -0.07 -0.04 0.89 0.73 1waqA1 HIS 25 H 0.04 0.21 0.04 -0.55 8.41 8.15 1waqA1 HIS 25 HA -0.27 0.13 0.76 -0.75 4.63 4.50 1waqA1 HIS 25 HB2 -0.11 0.02 0.17 -0.04 3.26 3.29 1waqA1 HIS 25 HB3 -0.13 0.00 -0.01 -0.04 3.20 3.01 1waqA1 HIS 25 HD2 -0.07 0.02 -0.05 -0.04 6.97 6.83 1waqA1 HIS 25 HE1 -0.07 0.03 -0.03 -0.04 7.75 7.64 1waqA1 VAL 26 H -0.43 0.73 0.42 -0.55 8.24 8.41 1waqA1 VAL 26 HA -0.21 0.10 0.62 -0.75 4.13 3.89 1waqA1 VAL 26 HB -0.83 0.00 0.19 -0.04 2.12 1.44 1waqA1 VAL 26 HG13 -0.26 -0.01 -0.18 -0.04 0.97 0.49 1waqA1 VAL 26 HG23 -0.36 0.03 -0.03 -0.04 0.95 0.54 1waqA1 ASN 27 H -0.13 0.23 0.18 -0.55 8.53 8.26 1waqA1 ASN 27 HA -0.11 0.21 1.04 -0.75 4.76 5.15 1waqA1 ASN 27 HB2 -0.06 0.07 0.04 -0.04 2.88 2.89 1waqA1 ASN 27 HB3 -0.06 -0.00 0.24 -0.04 2.79 2.92 1waqA1 ASN 27 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.98 1waqA1 ASN 27 HD22 -0.04 0.04 0.00 -0.04 7.74 7.71 1waqA1 PHE 28 H -0.05 0.59 0.19 -0.55 8.34 8.51 1waqA1 PHE 28 HA -0.14 0.04 0.41 -0.75 4.62 4.18 1waqA1 PHE 28 HB2 0.13 0.15 0.08 -0.04 3.15 3.46 1waqA1 PHE 28 HB3 0.19 -0.05 0.07 -0.04 3.06 3.22 1waqA1 PHE 28 HD2 0.04 0.14 -0.09 -0.04 7.28 7.34 1waqA1 PHE 28 HE2 0.12 0.02 -0.11 -0.04 7.38 7.37 1waqA1 PHE 28 HZ 0.08 0.02 -0.10 -0.04 7.32 7.28 1waqA1 LYS 29 H 0.06 0.12 -0.45 -0.55 8.42 7.60 1waqA1 LYS 29 HA 0.06 0.07 0.45 -0.75 4.32 4.15 1waqA1 LYS 29 HB2 0.02 -0.01 0.02 -0.04 1.87 1.86 1waqA1 LYS 29 HB3 0.02 0.03 0.08 -0.04 1.79 1.88 1waqA1 LYS 29 HG2 0.08 0.02 -0.01 -0.04 1.46 1.51 1waqA1 LYS 29 HG3 0.08 0.03 0.01 -0.04 1.46 1.54 1waqA1 LYS 29 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.67 1waqA1 LYS 29 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1waqA1 LYS 29 HE2 0.03 -0.01 0.01 -0.04 2.99 2.99 1waqA1 LYS 29 HE3 0.05 0.04 -0.00 -0.04 2.99 3.04 1waqA1 ASP 30 H -0.05 0.34 -0.22 -0.55 8.40 7.92 1waqA1 ASP 30 HA -0.06 0.14 0.78 -0.75 4.63 4.74 1waqA1 ASP 30 HB2 -0.09 0.06 0.13 -0.04 2.71 2.77 1waqA1 ASP 30 HB3 -0.08 0.02 0.04 -0.04 2.70 2.63 1waqA1 MET 31 H -0.21 0.10 -0.16 -0.55 8.47 7.65 1waqA1 MET 31 HA -0.46 0.03 0.19 -0.75 4.52 3.53 1waqA1 MET 31 HB2 -0.57 0.24 0.22 -0.04 2.15 2.01 1waqA1 MET 31 HB3 -2.05 -0.05 -0.08 -0.04 2.03 -0.19 1waqA1 MET 31 HG2 -1.27 -0.01 0.02 -0.04 2.63 1.33 1waqA1 MET 31 HG3 -2.11 0.01 0.02 -0.04 2.56 0.44 1waqA1 MET 31 HE3 0.05 -0.00 -0.06 -0.04 2.10 2.05 1waqA1 GLY 32 H -0.15 0.08 -0.54 -0.55 8.43 7.27 1waqA1 GLY 32 HA2 0.03 -0.01 0.29 -0.51 4.01 3.81 1waqA1 GLY 32 HA3 0.00 0.15 0.59 -0.51 4.01 4.24 1waqA1 TRP 33 H 0.14 0.14 -0.02 -0.55 7.97 7.68 1waqA1 TRP 33 HA 0.46 0.25 0.81 -0.75 4.62 5.39 1waqA1 TRP 33 HB2 0.05 0.08 0.01 -0.04 3.23 3.33 1waqA1 TRP 33 HB3 0.11 -0.07 0.14 -0.04 3.23 3.37 1waqA1 TRP 33 HD1 0.10 0.19 -0.39 -0.04 7.22 7.07 1waqA1 TRP 33 HE1 -0.08 0.02 -0.07 -0.04 10.20 10.02 1waqA1 TRP 33 HE3 -0.42 -0.00 -0.04 -0.04 7.59 7.09 1waqA1 TRP 33 HZ2 -0.14 0.01 -0.03 -0.04 7.44 7.23 1waqA1 TRP 33 HZ3 -1.30 0.00 -0.05 -0.04 7.13 5.74 1waqA1 TRP 33 HH2 -0.28 0.01 -0.04 -0.04 7.19 6.84 1waqA1 ASP 34 H 0.14 0.16 -0.18 -0.55 8.40 7.97 1waqA1 ASP 34 HA 0.09 0.12 0.04 -0.75 4.63 4.12 1waqA1 ASP 34 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.73 1waqA1 ASP 34 HB3 -0.04 0.07 -0.03 -0.04 2.70 2.66 1waqA1 ASP 35 H -0.49 0.05 -0.14 -0.55 8.40 7.27 1waqA1 ASP 35 HA -0.40 0.13 0.55 -0.75 4.63 4.14 1waqA1 ASP 35 HB2 -1.84 -0.03 0.03 -0.04 2.71 0.83 1waqA1 ASP 35 HB3 -1.34 0.05 0.03 -0.04 2.70 1.40 1waqA1 TRP 36 H 0.04 0.46 -0.30 -0.55 7.97 7.61 1waqA1 TRP 36 HA 0.08 0.22 1.09 -0.75 4.62 5.25 1waqA1 TRP 36 HB2 -0.05 -0.03 0.08 -0.04 3.23 3.18 1waqA1 TRP 36 HB3 0.04 0.16 0.11 -0.04 3.23 3.50 1waqA1 TRP 36 HD1 0.05 0.17 -0.18 -0.04 7.22 7.22 1waqA1 TRP 36 HE1 0.02 -0.01 -0.13 -0.04 10.20 10.05 1waqA1 TRP 36 HE3 0.10 0.00 -0.03 -0.04 7.59 7.62 1waqA1 TRP 36 HZ2 0.03 0.00 -0.04 -0.04 7.44 7.39 1waqA1 TRP 36 HZ3 0.13 0.21 0.06 -0.04 7.13 7.49 1waqA1 TRP 36 HH2 0.05 0.01 -0.01 -0.04 7.19 7.20 1waqA1 ILE 37 H 0.27 0.48 0.15 -0.55 8.25 8.59 1waqA1 ILE 37 HA 0.26 0.02 0.43 -0.75 4.18 4.14 1waqA1 ILE 37 HB 0.20 -0.05 0.01 -0.04 1.89 2.01 1waqA1 ILE 37 HG12 0.23 -0.01 -0.41 -0.04 1.49 1.26 1waqA1 ILE 37 HG13 0.19 0.06 -0.10 -0.04 1.21 1.31 1waqA1 ILE 37 HG23 0.28 0.02 -0.13 -0.04 0.93 1.06 1waqA1 ILE 37 HD13 0.09 -0.01 -0.11 -0.04 0.88 0.82 1waqA1 ILE 38 H 0.19 0.68 0.50 -0.55 8.25 9.07 1waqA1 ILE 38 HA 0.09 0.16 0.91 -0.75 4.18 4.59 1waqA1 ILE 38 HB 0.07 0.02 0.07 -0.04 1.89 2.00 1waqA1 ILE 38 HG12 0.05 0.02 -0.08 -0.04 1.49 1.43 1waqA1 ILE 38 HG13 0.11 0.06 -0.09 -0.04 1.21 1.24 1waqA1 ILE 38 HG23 0.03 -0.03 -0.09 -0.04 0.93 0.80 1waqA1 ILE 38 HD13 0.02 -0.02 -0.14 -0.04 0.88 0.70 1waqA1 ALA 39 H 0.14 0.53 0.33 -0.55 8.40 8.86 1waqA1 ALA 39 HA 0.14 -0.04 0.53 -0.75 4.34 4.21 1waqA1 ALA 39 HB3 0.06 0.02 -0.04 -0.04 1.41 1.41 1waqA1 PRO 40 HA 0.14 0.05 0.47 -0.51 4.44 4.59 1waqA1 PRO 40 HB2 0.16 0.21 0.10 -0.04 2.28 2.70 1waqA1 PRO 40 HB3 0.13 0.03 0.18 -0.04 2.02 2.32 1waqA1 PRO 40 HG2 0.29 -0.02 -0.04 -0.04 2.03 2.22 1waqA1 PRO 40 HG3 0.14 0.04 0.09 -0.04 2.03 2.26 1waqA1 PRO 40 HD2 0.27 0.05 0.47 -0.04 3.68 4.43 1waqA1 PRO 40 HD3 0.20 0.24 0.30 -0.04 3.65 4.34 1waqA1 LEU 41 H 0.14 0.16 0.19 -0.55 8.37 8.31 1waqA1 LEU 41 HA 0.33 0.19 0.71 -0.75 4.35 4.82 1waqA1 LEU 41 HB2 0.11 0.01 0.12 -0.04 1.64 1.83 1waqA1 LEU 41 HB3 0.11 -0.07 0.04 -0.04 1.64 1.68 1waqA1 LEU 41 HG 0.14 -0.07 -0.05 -0.04 1.64 1.62 1waqA1 LEU 41 HD13 0.18 0.09 -0.39 -0.04 0.93 0.77 1waqA1 LEU 41 HD23 0.08 0.02 0.01 -0.04 0.89 0.95 1waqA1 GLU 42 H 0.11 0.18 0.06 -0.55 8.60 8.41 1waqA1 GLU 42 HA -0.12 0.26 0.80 -0.75 4.29 4.48 1waqA1 GLU 42 HB2 -0.04 0.06 0.09 -0.04 2.09 2.16 1waqA1 GLU 42 HB3 0.02 -0.07 -0.18 -0.04 1.99 1.71 1waqA1 GLU 42 HG2 0.03 -0.02 -0.27 -0.04 2.34 2.04 1waqA1 GLU 42 HG3 0.01 0.00 -0.18 -0.04 2.34 2.13 1waqA1 TYR 43 H -0.18 0.56 0.33 -0.55 8.29 8.44 1waqA1 TYR 43 HA -0.07 0.07 0.41 -0.75 4.56 4.22 1waqA1 TYR 43 HB2 -0.03 0.01 0.15 -0.04 3.06 3.15 1waqA1 TYR 43 HB3 -0.04 0.05 -0.15 -0.04 2.98 2.79 1waqA1 TYR 43 HD2 -0.29 0.02 -0.19 -0.04 7.15 6.64 1waqA1 TYR 43 HE2 -0.09 0.08 -0.17 -0.04 6.85 6.63 1waqA1 GLU 44 H -0.07 0.19 0.14 -0.55 8.60 8.32 1waqA1 GLU 44 HA -0.59 0.11 0.88 -0.75 4.29 3.94 1waqA1 GLU 44 HB2 -0.37 -0.02 0.08 -0.04 2.09 1.74 1waqA1 GLU 44 HB3 -0.29 0.04 0.21 -0.04 1.99 1.91 1waqA1 GLU 44 HG2 -0.72 0.03 -0.01 -0.04 2.34 1.60 1waqA1 GLU 44 HG3 -1.81 0.07 -0.15 -0.04 2.34 0.42 1waqA1 ALA 45 H -0.59 0.66 0.45 -0.55 8.40 8.38 1waqA1 ALA 45 HA -0.05 0.14 0.89 -0.75 4.34 4.57 1waqA1 ALA 45 HB3 -0.30 0.01 0.16 -0.04 1.41 1.23 1waqA1 PHE 46 H -0.50 -0.10 0.17 -0.55 8.34 7.35 1waqA1 PHE 46 HA -0.04 -0.13 0.44 -0.75 4.62 4.13 1waqA1 PHE 46 HB2 -0.01 0.14 0.28 -0.04 3.15 3.51 1waqA1 PHE 46 HB3 -0.05 0.05 0.13 -0.04 3.06 3.15 1waqA1 PHE 46 HD2 -0.04 0.11 -0.26 -0.04 7.28 7.04 1waqA1 PHE 46 HE2 -0.03 -0.01 -0.09 -0.04 7.38 7.20 1waqA1 PHE 46 HZ -0.03 -0.03 -0.05 -0.04 7.32 7.17 1waqA1 HIS 47 H 0.07 0.66 0.20 -0.55 8.41 8.80 1waqA1 HIS 47 HA 0.06 0.11 0.32 -0.75 4.63 4.37 1waqA1 HIS 47 HB2 0.02 0.01 0.10 -0.04 3.26 3.35 1waqA1 HIS 47 HB3 0.01 0.06 -0.09 -0.04 3.20 3.14 1waqA1 HIS 47 HD2 0.02 0.16 -0.25 -0.04 6.97 6.85 1waqA1 HIS 47 HE1 0.02 -0.02 -0.06 -0.04 7.75 7.64 1waqA1 CYS 48 H 0.12 0.20 0.13 -0.55 8.50 8.39 1waqA1 CYS 48 HA -0.06 0.27 0.77 -0.75 4.58 4.80 1waqA1 CYS 48 HB2 0.04 0.06 -0.02 -0.04 2.97 3.01 1waqA1 CYS 48 HB3 0.01 -0.01 -0.37 -0.04 2.97 2.56 1waqA1 GLU 49 H -0.05 0.57 0.30 -0.55 8.60 8.88 1waqA1 GLU 49 HA 0.04 0.10 0.76 -0.75 4.29 4.44 1waqA1 GLU 49 HB2 0.06 0.02 -0.38 -0.04 2.09 1.74 1waqA1 GLU 49 HB3 -0.04 0.00 -0.05 -0.04 1.99 1.86 1waqA1 GLU 49 HG2 0.04 0.01 -0.15 -0.04 2.34 2.20 1waqA1 GLU 49 HG3 0.08 -0.00 0.04 -0.04 2.34 2.42 1waqA1 GLY 50 H 0.02 0.14 0.11 -0.55 8.43 8.15 1waqA1 GLY 50 HA2 0.01 0.06 0.12 -0.51 4.01 3.69 1waqA1 GLY 50 HA3 0.00 0.29 0.25 -0.51 4.01 4.05 1waqA1 LEU 51 H -0.00 0.67 0.28 -0.55 8.37 8.77 1waqA1 LEU 51 HA -0.01 0.04 0.31 -0.75 4.35 3.94 1waqA1 LEU 51 HB2 -0.00 0.05 0.09 -0.04 1.64 1.74 1waqA1 LEU 51 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.51 1waqA1 LEU 51 HG 0.00 0.02 0.08 -0.04 1.64 1.70 1waqA1 LEU 51 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 1waqA1 LEU 51 HD23 -0.01 0.00 0.00 -0.04 0.89 0.84 1waqA1 CYS 52 H -0.03 0.23 0.08 -0.55 8.50 8.22 1waqA1 CYS 52 HA -0.06 0.14 0.87 -0.75 4.58 4.77 1waqA1 CYS 52 HB2 -0.05 0.23 0.04 -0.04 2.97 3.15 1waqA1 CYS 52 HB3 -0.08 -0.09 -0.08 -0.04 2.97 2.68 1waqA1 GLU 53 H -0.08 0.36 -0.03 -0.55 8.60 8.31 1waqA1 GLU 53 HA -0.24 0.11 0.69 -0.75 4.29 4.10 1waqA1 GLU 53 HB2 -0.05 0.01 0.08 -0.04 2.09 2.08 1waqA1 GLU 53 HB3 -0.06 0.00 -0.38 -0.04 1.99 1.52 1waqA1 GLU 53 HG2 -0.02 -0.10 -0.22 -0.04 2.34 1.96 1waqA1 GLU 53 HG3 0.01 0.37 -0.22 -0.04 2.34 2.46 1waqA1 PHE 54 H -0.26 0.16 0.07 -0.55 8.34 7.75 1waqA1 PHE 54 HA -0.02 -0.18 0.46 -0.75 4.62 4.13 1waqA1 PHE 54 HB2 -0.01 0.05 0.10 -0.04 3.15 3.25 1waqA1 PHE 54 HB3 -0.01 0.02 0.05 -0.04 3.06 3.08 1waqA1 PHE 54 HD2 -0.01 -0.05 0.04 -0.04 7.28 7.21 1waqA1 PHE 54 HE2 -0.02 0.02 -0.07 -0.04 7.38 7.27 1waqA1 PHE 54 HZ -0.02 0.06 -0.03 -0.04 7.32 7.29 1waqA1 PRO 55 HA 0.27 -0.05 0.43 -0.51 4.44 4.57 1waqA1 PRO 55 HB2 0.05 0.02 -0.15 -0.04 2.28 2.16 1waqA1 PRO 55 HB3 0.06 0.02 0.05 -0.04 2.02 2.11 1waqA1 PRO 55 HG2 0.03 -0.01 0.08 -0.04 2.03 2.09 1waqA1 PRO 55 HG3 0.04 0.03 0.05 -0.04 2.03 2.11 1waqA1 PRO 55 HD2 0.04 0.08 0.25 -0.04 3.68 4.01 1waqA1 PRO 55 HD3 0.05 0.11 0.22 -0.04 3.65 3.99 1waqA1 LEU 56 H 0.20 0.10 0.06 -0.55 8.37 8.18 1waqA1 LEU 56 HA -0.05 0.16 0.72 -0.75 4.35 4.43 1waqA1 LEU 56 HB2 0.06 -0.03 0.13 -0.04 1.64 1.76 1waqA1 LEU 56 HB3 -0.04 0.06 -0.01 -0.04 1.64 1.61 1waqA1 LEU 56 HG -0.14 -0.09 -0.23 -0.04 1.64 1.14 1waqA1 LEU 56 HD13 -0.10 0.01 -0.10 -0.04 0.93 0.70 1waqA1 LEU 56 HD23 -0.14 0.04 -0.20 -0.04 0.89 0.55 1waqA1 ARG 57 H -0.11 0.28 0.15 -0.55 8.46 8.22 1waqA1 ARG 57 HA -0.04 0.06 0.42 -0.75 4.34 4.03 1waqA1 ARG 57 HB2 -0.60 -0.05 0.07 -0.04 1.90 1.28 1waqA1 ARG 57 HB3 -0.03 -0.03 0.13 -0.04 1.80 1.83 1waqA1 ARG 57 HG2 -0.02 0.06 0.02 -0.04 1.67 1.69 1waqA1 ARG 57 HG3 -0.08 0.08 0.12 -0.04 1.67 1.75 1waqA1 ARG 57 HD2 0.11 0.05 0.03 -0.04 3.22 3.37 1waqA1 ARG 57 HD3 0.15 -0.06 0.04 -0.04 3.22 3.31 1waqA1 SER 58 H -0.01 0.14 0.18 -0.55 8.46 8.23 1waqA1 SER 58 HA -0.02 0.14 0.35 -0.75 4.49 4.20 1waqA1 SER 58 HB2 0.01 0.04 0.13 -0.04 3.95 4.10 1waqA1 SER 58 HB3 0.03 -0.02 0.18 -0.04 3.93 4.08 1waqA1 HIS 59 H -0.04 0.03 -0.29 -0.55 8.41 7.56 1waqA1 HIS 59 HA -0.01 0.14 0.50 -0.75 4.63 4.51 1waqA1 HIS 59 HB2 -0.02 0.05 0.11 -0.04 3.26 3.37 1waqA1 HIS 59 HB3 -0.01 -0.03 0.07 -0.04 3.20 3.18 1waqA1 HIS 59 HD2 -0.01 -0.07 0.02 -0.04 6.97 6.87 1waqA1 HIS 59 HE1 -0.02 0.15 -0.01 -0.04 7.75 7.83 1waqA1 LEU 60 H -0.32 0.39 -0.32 -0.55 8.37 7.57 1waqA1 LEU 60 HA -0.06 0.24 0.68 -0.75 4.35 4.46 1waqA1 LEU 60 HB2 -0.17 0.21 0.03 -0.04 1.64 1.68 1waqA1 LEU 60 HB3 -0.08 -0.15 0.05 -0.04 1.64 1.42 1waqA1 LEU 60 HG -0.08 -0.10 -0.03 -0.04 1.64 1.39 1waqA1 LEU 60 HD13 -0.17 0.05 -0.17 -0.04 0.93 0.60 1waqA1 LEU 60 HD23 -0.16 -0.02 0.07 -0.04 0.89 0.74 1waqA1 GLU 61 H -0.03 0.29 -0.55 -0.55 8.60 7.76 1waqA1 GLU 61 HA -0.01 0.03 0.29 -0.75 4.29 3.85 1waqA1 GLU 61 HB2 0.00 0.01 -0.09 -0.04 2.09 1.98 1waqA1 GLU 61 HB3 0.01 -0.06 0.08 -0.04 1.99 1.97 1waqA1 GLU 61 HG2 0.01 0.11 0.10 -0.04 2.34 2.52 1waqA1 GLU 61 HG3 0.02 0.08 -0.13 -0.04 2.34 2.26 1waqA1 PRO 62 HA -0.01 0.17 0.40 -0.51 4.44 4.50 1waqA1 PRO 62 HB2 -0.00 0.02 -0.07 -0.04 2.28 2.19 1waqA1 PRO 62 HB3 -0.03 -0.00 -0.01 -0.04 2.02 1.94 1waqA1 PRO 62 HG2 0.01 -0.01 -0.02 -0.04 2.03 1.97 1waqA1 PRO 62 HG3 -0.00 0.00 -0.05 -0.04 2.03 1.94 1waqA1 PRO 62 HD2 -0.01 0.07 0.03 -0.04 3.68 3.72 1waqA1 PRO 62 HD3 -0.04 0.07 -0.28 -0.04 3.65 3.36 1waqA1 THR 63 H 0.02 0.15 0.24 -0.55 8.28 8.14 1waqA1 THR 63 HA 0.02 0.18 0.70 -0.75 4.39 4.54 1waqA1 THR 63 HB 0.05 -0.12 0.18 -0.04 4.32 4.39 1waqA1 THR 63 HG23 0.02 0.07 0.10 -0.04 1.22 1.37 1waqA1 ASN 64 H 0.03 0.20 0.16 -0.55 8.53 8.38 1waqA1 ASN 64 HA 0.03 0.12 0.52 -0.75 4.76 4.67 1waqA1 ASN 64 HB2 0.04 -0.03 0.14 -0.04 2.88 3.00 1waqA1 ASN 64 HB3 0.03 0.04 0.00 -0.04 2.79 2.82 1waqA1 ASN 64 HD21 0.02 0.04 0.04 -0.04 7.03 7.09 1waqA1 ASN 64 HD22 0.02 -0.00 0.06 -0.04 7.74 7.78 1waqA1 HIS 65 H 0.12 0.11 -0.10 -0.55 8.41 7.99 1waqA1 HIS 65 HA 0.00 0.08 0.39 -0.75 4.63 4.36 1waqA1 HIS 65 HB2 0.00 0.01 0.10 -0.04 3.26 3.33 1waqA1 HIS 65 HB3 -0.00 0.02 0.05 -0.04 3.20 3.22 1waqA1 HIS 65 HD2 0.00 -0.01 0.01 -0.04 6.97 6.93 1waqA1 HIS 65 HE1 -0.01 0.06 -0.05 -0.04 7.75 7.71 1waqA1 ALA 66 H 0.09 0.06 -0.28 -0.55 8.40 7.73 1waqA1 ALA 66 HA 0.03 0.09 0.44 -0.75 4.34 4.14 1waqA1 ALA 66 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 1waqA1 VAL 67 H 0.00 0.46 -0.21 -0.55 8.24 7.94 1waqA1 VAL 67 HA 0.00 0.03 0.49 -0.75 4.13 3.89 1waqA1 VAL 67 HB 0.03 0.10 0.15 -0.04 2.12 2.37 1waqA1 VAL 67 HG13 0.13 -0.01 -0.11 -0.04 0.97 0.94 1waqA1 VAL 67 HG23 0.05 0.04 -0.04 -0.04 0.95 0.96 1waqA1 ILE 68 H -0.04 0.50 -0.11 -0.55 8.25 8.04 1waqA1 ILE 68 HA 0.00 0.01 0.36 -0.75 4.18 3.79 1waqA1 ILE 68 HB -0.17 0.10 0.17 -0.04 1.89 1.96 1waqA1 ILE 68 HG12 -0.02 -0.03 0.02 -0.04 1.49 1.43 1waqA1 ILE 68 HG13 -0.01 0.03 0.07 -0.04 1.21 1.25 1waqA1 ILE 68 HG23 -0.08 -0.01 -0.12 -0.04 0.93 0.69 1waqA1 ILE 68 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.72 1waqA1 GLN 69 H -0.20 0.64 -0.03 -0.55 8.47 8.33 1waqA1 GLN 69 HA -0.10 0.03 0.52 -0.75 4.36 4.06 1waqA1 GLN 69 HB2 -0.23 0.02 0.09 -0.04 2.15 2.00 1waqA1 GLN 69 HB3 -0.07 -0.01 0.07 -0.04 2.02 1.96 1waqA1 GLN 69 HG2 -0.04 0.11 -0.14 -0.04 2.40 2.29 1waqA1 GLN 69 HG3 -0.04 -0.05 0.02 -0.04 2.39 2.28 1waqA1 GLN 69 HE21 0.03 -0.05 -0.24 -0.04 6.97 6.67 1waqA1 GLN 69 HE22 -0.00 0.50 -0.41 -0.04 7.69 7.73 1waqA1 THR 70 H -0.11 0.55 -0.27 -0.55 8.28 7.90 1waqA1 THR 70 HA -0.18 0.03 0.42 -0.75 4.39 3.90 1waqA1 THR 70 HB -0.41 0.13 0.15 -0.04 4.32 4.15 1waqA1 THR 70 HG23 -1.03 -0.01 -0.07 -0.04 1.22 0.07 1waqA1 LEU 71 H 0.05 0.47 -0.23 -0.55 8.37 8.11 1waqA1 LEU 71 HA 0.47 -0.01 0.39 -0.75 4.35 4.45 1waqA1 LEU 71 HB2 0.27 -0.01 0.09 -0.04 1.64 1.95 1waqA1 LEU 71 HB3 0.09 0.11 0.19 -0.04 1.64 1.99 1waqA1 LEU 71 HG 0.06 0.00 -0.20 -0.04 1.64 1.46 1waqA1 LEU 71 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 1waqA1 LEU 71 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 1waqA1 MET 72 H 0.01 0.57 -0.06 -0.55 8.47 8.45 1waqA1 MET 72 HA 0.02 -0.04 0.36 -0.75 4.52 4.10 1waqA1 MET 72 HB2 -0.02 0.12 0.17 -0.04 2.15 2.37 1waqA1 MET 72 HB3 -0.01 -0.02 -0.01 -0.04 2.03 1.96 1waqA1 MET 72 HG2 -0.00 -0.06 0.02 -0.04 2.63 2.55 1waqA1 MET 72 HG3 -0.01 0.04 0.07 -0.04 2.56 2.62 1waqA1 MET 72 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.02 1waqA1 ASN 73 H -0.02 0.61 -0.19 -0.55 8.53 8.39 1waqA1 ASN 73 HA -0.00 0.12 0.36 -0.75 4.76 4.49 1waqA1 ASN 73 HB2 -0.03 0.19 -0.31 -0.04 2.88 2.69 1waqA1 ASN 73 HB3 -0.05 0.00 0.06 -0.04 2.79 2.76 1waqA1 ASN 73 HD21 -0.02 -0.08 -0.06 -0.04 7.03 6.82 1waqA1 ASN 73 HD22 -0.05 0.04 -0.11 -0.04 7.74 7.58 1waqA1 SER 74 H 0.05 0.38 -0.36 -0.55 8.46 7.98 1waqA1 SER 74 HA 0.05 0.02 0.46 -0.75 4.49 4.26 1waqA1 SER 74 HB2 0.20 -0.01 0.15 -0.04 3.95 4.25 1waqA1 SER 74 HB3 0.20 0.09 0.18 -0.04 3.93 4.36 1waqA1 MET 75 H 0.05 0.52 -0.00 -0.55 8.47 8.50 1waqA1 MET 75 HA 0.02 0.01 0.60 -0.75 4.52 4.40 1waqA1 MET 75 HB2 0.02 0.06 0.12 -0.04 2.15 2.32 1waqA1 MET 75 HB3 0.01 -0.08 0.06 -0.04 2.03 1.98 1waqA1 MET 75 HG2 0.02 -0.06 0.02 -0.04 2.63 2.57 1waqA1 MET 75 HG3 0.05 0.19 0.04 -0.04 2.56 2.80 1waqA1 MET 75 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.05 1waqA1 ASP 76 H 0.02 0.58 -0.23 -0.55 8.40 8.22 1waqA1 ASP 76 HA 0.01 0.13 0.69 -0.75 4.63 4.71 1waqA1 ASP 76 HB2 0.01 0.06 -0.21 -0.04 2.71 2.53 1waqA1 ASP 76 HB3 0.01 -0.02 0.15 -0.04 2.70 2.80 1waqA1 PRO 77 HA 0.00 0.25 0.41 -0.51 4.44 4.58 1waqA1 PRO 77 HB2 0.00 -0.05 0.00 -0.04 2.28 2.20 1waqA1 PRO 77 HB3 0.00 0.09 0.15 -0.04 2.02 2.22 1waqA1 PRO 77 HG2 0.01 -0.07 0.05 -0.04 2.03 1.97 1waqA1 PRO 77 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1waqA1 PRO 77 HD2 0.01 0.03 0.11 -0.04 3.68 3.80 1waqA1 PRO 77 HD3 0.01 0.33 -0.04 -0.04 3.65 3.91 1waqA1 GLU 78 H 0.00 0.03 -0.41 -0.55 8.60 7.68 1waqA1 GLU 78 HA 0.00 0.09 0.47 -0.75 4.29 4.10 1waqA1 GLU 78 HB2 0.00 -0.03 0.04 -0.04 2.09 2.07 1waqA1 GLU 78 HB3 0.00 -0.02 -0.00 -0.04 1.99 1.93 1waqA1 GLU 78 HG2 0.00 -0.02 -0.07 -0.04 2.34 2.21 1waqA1 GLU 78 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 1waqA1 SER 79 H 0.00 0.25 -0.09 -0.55 8.46 8.08 1waqA1 SER 79 HA 0.00 0.01 0.45 -0.75 4.49 4.20 1waqA1 SER 79 HB2 0.00 0.16 0.15 -0.04 3.95 4.22 1waqA1 SER 79 HB3 0.00 -0.06 0.01 -0.04 3.93 3.83 1waqA1 THR 80 H 0.00 0.35 -0.10 -0.55 8.28 7.99 1waqA1 THR 80 HA 0.00 0.16 0.79 -0.75 4.39 4.59 1waqA1 THR 80 HB -0.00 -0.00 -0.22 -0.04 4.32 4.05 1waqA1 THR 80 HG23 -0.01 0.06 -0.10 -0.04 1.22 1.12 1waqA1 PRO 81 HA -0.01 0.15 0.56 -0.51 4.44 4.63 1waqA1 PRO 81 HB2 -0.00 0.13 0.06 -0.04 2.28 2.42 1waqA1 PRO 81 HB3 0.00 -0.02 0.11 -0.04 2.02 2.07 1waqA1 PRO 81 HG2 0.01 -0.00 0.00 -0.04 2.03 2.00 1waqA1 PRO 81 HG3 0.01 -0.02 0.06 -0.04 2.03 2.04 1waqA1 PRO 81 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 1waqA1 PRO 81 HD3 0.00 0.20 0.16 -0.04 3.65 3.97 1waqA1 PRO 82 HA -0.05 0.04 0.57 -0.51 4.44 4.49 1waqA1 PRO 82 HB2 -0.04 0.17 0.12 -0.04 2.28 2.48 1waqA1 PRO 82 HB3 -0.04 0.01 0.18 -0.04 2.02 2.12 1waqA1 PRO 82 HG2 -0.01 0.02 0.08 -0.04 2.03 2.07 1waqA1 PRO 82 HG3 -0.02 -0.01 0.11 -0.04 2.03 2.06 1waqA1 PRO 82 HD2 -0.01 0.05 0.25 -0.04 3.68 3.93 1waqA1 PRO 82 HD3 -0.01 0.17 0.22 -0.04 3.65 3.99 1waqA1 THR 83 H -0.06 0.08 0.10 -0.55 8.28 7.85 1waqA1 THR 83 HA -0.00 0.15 0.58 -0.75 4.39 4.36 1waqA1 THR 83 HB -0.01 -0.36 0.10 -0.04 4.32 4.02 1waqA1 THR 83 HG23 -0.02 0.03 0.01 -0.04 1.22 1.20 1waqA1 CYS 84 H -0.00 -0.09 0.19 -0.55 8.50 8.05 1waqA1 CYS 84 HA -0.01 0.27 0.96 -0.75 4.58 5.04 1waqA1 CYS 84 HB2 0.00 -0.02 -0.02 -0.04 2.97 2.89 1waqA1 CYS 84 HB3 0.01 0.03 -0.15 -0.04 2.97 2.81 1waqA1 CYS 85 H 0.00 0.21 0.11 -0.55 8.50 8.27 1waqA1 CYS 85 HA -0.00 0.19 0.50 -0.75 4.58 4.51 1waqA1 CYS 85 HB2 -0.00 0.19 -0.06 -0.04 2.97 3.05 1waqA1 CYS 85 HB3 0.01 -0.04 0.01 -0.04 2.97 2.90 1waqA1 VAL 86 H 0.01 0.74 0.40 -0.55 8.24 8.84 1waqA1 VAL 86 HA 0.03 0.16 0.86 -0.75 4.13 4.42 1waqA1 VAL 86 HB 0.02 0.08 0.05 -0.04 2.12 2.23 1waqA1 VAL 86 HG13 0.02 -0.03 -0.33 -0.04 0.97 0.58 1waqA1 VAL 86 HG23 0.01 0.02 -0.18 -0.04 0.95 0.76 1waqA1 PRO 87 HA 0.02 0.17 0.69 -0.51 4.44 4.81 1waqA1 PRO 87 HB2 0.04 0.01 -0.03 -0.04 2.28 2.25 1waqA1 PRO 87 HB3 0.04 0.02 0.04 -0.04 2.02 2.09 1waqA1 PRO 87 HG2 0.06 0.07 0.04 -0.04 2.03 2.16 1waqA1 PRO 87 HG3 0.06 -0.00 0.03 -0.04 2.03 2.08 1waqA1 PRO 87 HD2 0.03 0.11 0.19 -0.04 3.68 3.97 1waqA1 PRO 87 HD3 0.04 0.12 0.23 -0.04 3.65 4.01 1waqA1 THR 88 H 0.01 0.58 0.28 -0.55 8.28 8.61 1waqA1 THR 88 HA 0.01 0.18 0.83 -0.75 4.39 4.66 1waqA1 THR 88 HB 0.01 -0.02 -0.03 -0.04 4.32 4.23 1waqA1 THR 88 HG23 0.01 0.04 -0.28 -0.04 1.22 0.94 1waqA1 ARG 89 H 0.01 0.23 0.22 -0.55 8.46 8.37 1waqA1 ARG 89 HA 0.02 0.20 0.74 -0.75 4.34 4.55 1waqA1 ARG 89 HB2 0.01 -0.09 0.06 -0.04 1.90 1.83 1waqA1 ARG 89 HB3 0.01 0.03 -0.05 -0.04 1.80 1.75 1waqA1 ARG 89 HG2 0.01 0.03 0.06 -0.04 1.67 1.73 1waqA1 ARG 89 HG3 0.01 0.08 -0.22 -0.04 1.67 1.51 1waqA1 ARG 89 HD2 0.00 -0.02 -0.10 -0.04 3.22 3.06 1waqA1 ARG 89 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 1waqA1 LEU 90 H 0.03 0.25 0.15 -0.55 8.37 8.25 1waqA1 LEU 90 HA 0.06 0.27 1.04 -0.75 4.35 4.96 1waqA1 LEU 90 HB2 0.05 -0.06 -0.01 -0.04 1.64 1.58 1waqA1 LEU 90 HB3 0.08 -0.02 -0.02 -0.04 1.64 1.63 1waqA1 LEU 90 HG 0.05 0.02 -0.49 -0.04 1.64 1.18 1waqA1 LEU 90 HD13 0.04 0.01 -0.22 -0.04 0.93 0.72 1waqA1 LEU 90 HD23 0.08 0.04 -0.30 -0.04 0.89 0.67 1waqA1 SER 91 H 0.08 0.57 0.34 -0.55 8.46 8.91 1waqA1 SER 91 HA 0.04 0.18 0.92 -0.75 4.49 4.88 1waqA1 SER 91 HB2 0.05 0.05 0.15 -0.04 3.95 4.17 1waqA1 SER 91 HB3 0.05 -0.01 -0.09 -0.04 3.93 3.84 1waqA1 PRO 92 HA 0.06 0.13 0.70 -0.51 4.44 4.82 1waqA1 PRO 92 HB2 0.01 0.06 -0.04 -0.04 2.28 2.27 1waqA1 PRO 92 HB3 0.01 -0.07 -0.01 -0.04 2.02 1.92 1waqA1 PRO 92 HG2 0.02 0.04 0.01 -0.04 2.03 2.05 1waqA1 PRO 92 HG3 0.00 0.03 0.04 -0.04 2.03 2.07 1waqA1 PRO 92 HD2 0.03 0.12 0.24 -0.04 3.68 4.03 1waqA1 PRO 92 HD3 0.03 0.13 0.23 -0.04 3.65 3.99 1waqA1 ILE 93 H 0.06 0.43 0.32 -0.55 8.25 8.51 1waqA1 ILE 93 HA 0.04 0.15 0.22 -0.75 4.18 3.83 1waqA1 ILE 93 HB -0.01 0.02 0.13 -0.04 1.89 1.99 1waqA1 ILE 93 HG12 -0.20 -0.01 -0.03 -0.04 1.49 1.21 1waqA1 ILE 93 HG13 0.02 -0.04 -0.19 -0.04 1.21 0.95 1waqA1 ILE 93 HG23 -0.06 -0.00 -0.04 -0.04 0.93 0.80 1waqA1 ILE 93 HD13 -0.45 0.02 -0.11 -0.04 0.88 0.29 1waqA1 SER 94 H 0.11 0.19 0.14 -0.55 8.46 8.35 1waqA1 SER 94 HA -0.00 0.32 1.05 -0.75 4.49 5.11 1waqA1 SER 94 HB2 0.21 -0.02 0.02 -0.04 3.95 4.12 1waqA1 SER 94 HB3 -1.09 0.02 -0.19 -0.04 3.93 2.63 1waqA1 ILE 95 H 0.25 0.68 0.32 -0.55 8.25 8.95 1waqA1 ILE 95 HA 0.31 0.29 1.22 -0.75 4.18 5.24 1waqA1 ILE 95 HB 0.40 -0.05 0.09 -0.04 1.89 2.29 1waqA1 ILE 95 HG12 0.19 0.09 -0.09 -0.04 1.49 1.64 1waqA1 ILE 95 HG13 0.20 -0.09 -0.41 -0.04 1.21 0.87 1waqA1 ILE 95 HG23 0.18 0.01 -0.25 -0.04 0.93 0.82 1waqA1 ILE 95 HD13 -0.40 -0.01 -0.10 -0.04 0.88 0.33 1waqA1 LEU 96 H 0.24 0.85 0.42 -0.55 8.37 9.34 1waqA1 LEU 96 HA 0.14 0.27 1.00 -0.75 4.35 5.01 1waqA1 LEU 96 HB2 -0.14 -0.03 0.07 -0.04 1.64 1.49 1waqA1 LEU 96 HB3 0.03 -0.09 0.27 -0.04 1.64 1.81 1waqA1 LEU 96 HG -0.02 0.02 -0.12 -0.04 1.64 1.48 1waqA1 LEU 96 HD13 -0.15 0.05 -0.09 -0.04 0.93 0.70 1waqA1 LEU 96 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.70 1waqA1 PHE 97 H -0.28 0.72 0.44 -0.55 8.34 8.67 1waqA1 PHE 97 HA 0.07 0.11 0.83 -0.75 4.62 4.87 1waqA1 PHE 97 HB2 0.08 0.11 -0.17 -0.04 3.15 3.13 1waqA1 PHE 97 HB3 0.02 -0.05 -0.27 -0.04 3.06 2.73 1waqA1 PHE 97 HD2 0.02 0.10 -0.53 -0.04 7.28 6.83 1waqA1 PHE 97 HE2 -0.00 -0.05 -0.10 -0.04 7.38 7.18 1waqA1 PHE 97 HZ -0.04 -0.03 -0.09 -0.04 7.32 7.12 1waqA1 ILE 98 H 0.31 0.75 0.33 -0.55 8.25 9.10 1waqA1 ILE 98 HA 0.06 0.23 0.92 -0.75 4.18 4.64 1waqA1 ILE 98 HB 0.21 0.13 0.27 -0.04 1.89 2.46 1waqA1 ILE 98 HG12 0.05 -0.00 -0.10 -0.04 1.49 1.41 1waqA1 ILE 98 HG13 0.05 -0.09 -0.15 -0.04 1.21 0.98 1waqA1 ILE 98 HG23 0.19 -0.02 -0.10 -0.04 0.93 0.97 1waqA1 ILE 98 HD13 0.05 0.02 -0.03 -0.04 0.88 0.87 1waqA1 ASP 99 H 0.08 0.46 0.24 -0.55 8.40 8.63 1waqA1 ASP 99 HA 0.15 0.22 0.78 -0.75 4.63 5.02 1waqA1 ASP 99 HB2 0.05 -0.09 0.19 -0.04 2.71 2.82 1waqA1 ASP 99 HB3 0.16 0.08 0.05 -0.04 2.70 2.95 1waqA1 SER 100 H -0.04 0.14 0.15 -0.55 8.46 8.17 1waqA1 SER 100 HA 0.13 0.17 0.43 -0.75 4.49 4.47 1waqA1 SER 100 HB2 0.00 0.04 -0.04 -0.04 3.95 3.91 1waqA1 SER 100 HB3 -0.02 0.06 0.10 -0.04 3.93 4.03 1waqA1 ALA 101 H 0.03 0.03 -0.10 -0.55 8.40 7.81 1waqA1 ALA 101 HA 0.03 0.15 0.49 -0.75 4.34 4.26 1waqA1 ALA 101 HB3 0.01 -0.00 0.05 -0.04 1.41 1.43 1waqA1 ASN 102 H 0.08 0.28 -0.78 -0.55 8.53 7.57 1waqA1 ASN 102 HA 0.09 0.14 0.22 -0.75 4.76 4.45 1waqA1 ASN 102 HB2 0.05 0.01 -0.48 -0.04 2.88 2.42 1waqA1 ASN 102 HB3 0.03 0.08 0.24 -0.04 2.79 3.10 1waqA1 ASN 102 HD21 0.02 -0.03 0.03 -0.04 7.03 7.01 1waqA1 ASN 102 HD22 0.02 -0.01 0.06 -0.04 7.74 7.78 1waqA1 ASN 103 H 0.03 -0.10 -0.23 -0.55 8.53 7.68 1waqA1 ASN 103 HA -0.01 0.18 0.75 -0.75 4.76 4.92 1waqA1 ASN 103 HB2 -0.02 -0.12 -0.02 -0.04 2.88 2.68 1waqA1 ASN 103 HB3 -0.03 0.09 -0.05 -0.04 2.79 2.76 1waqA1 ASN 103 HD21 -0.01 0.04 -0.05 -0.04 7.03 6.97 1waqA1 ASN 103 HD22 -0.01 -0.03 -0.05 -0.04 7.74 7.61 1waqA1 VAL 104 H -0.03 0.16 0.13 -0.55 8.24 7.96 1waqA1 VAL 104 HA -0.08 0.22 0.89 -0.75 4.13 4.41 1waqA1 VAL 104 HB -0.04 -0.04 0.14 -0.04 2.12 2.14 1waqA1 VAL 104 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.76 1waqA1 VAL 104 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 1waqA1 VAL 105 H -0.35 0.89 0.42 -0.55 8.24 8.65 1waqA1 VAL 105 HA -0.18 0.11 0.80 -0.75 4.13 4.10 1waqA1 VAL 105 HB -1.46 0.03 0.03 -0.04 2.12 0.68 1waqA1 VAL 105 HG13 -0.22 -0.01 -0.11 -0.04 0.97 0.59 1waqA1 VAL 105 HG23 -0.20 0.02 -0.16 -0.04 0.95 0.57 1waqA1 TYR 106 H -0.04 0.21 0.10 -0.55 8.29 8.01 1waqA1 TYR 106 HA -0.10 0.30 0.88 -0.75 4.56 4.88 1waqA1 TYR 106 HB2 -0.07 0.02 -0.10 -0.04 3.06 2.87 1waqA1 TYR 106 HB3 -0.06 -0.02 0.14 -0.04 2.98 3.00 1waqA1 TYR 106 HD2 0.01 0.06 -0.28 -0.04 7.15 6.89 1waqA1 TYR 106 HE2 0.03 0.05 -0.31 -0.04 6.85 6.58 1waqA1 LYS 107 H 0.12 0.61 0.21 -0.55 8.42 8.81 1waqA1 LYS 107 HA -0.22 0.15 0.90 -0.75 4.32 4.40 1waqA1 LYS 107 HB2 0.05 -0.05 -0.08 -0.04 1.87 1.75 1waqA1 LYS 107 HB3 0.05 0.02 0.02 -0.04 1.79 1.83 1waqA1 LYS 107 HG2 -0.45 0.16 -0.03 -0.04 1.46 1.10 1waqA1 LYS 107 HG3 -0.17 -0.02 0.03 -0.04 1.46 1.26 1waqA1 LYS 107 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.54 1waqA1 LYS 107 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.52 1waqA1 LYS 107 HE2 -0.12 -0.03 -0.02 -0.04 2.99 2.77 1waqA1 LYS 107 HE3 -0.61 0.03 -0.05 -0.04 2.99 2.32 1waqA1 GLN 108 H -0.29 0.15 0.20 -0.55 8.47 7.98 1waqA1 GLN 108 HA -0.16 0.21 0.93 -0.75 4.36 4.58 1waqA1 GLN 108 HB2 -0.22 -0.02 0.06 -0.04 2.15 1.93 1waqA1 GLN 108 HB3 -0.17 -0.02 0.06 -0.04 2.02 1.85 1waqA1 GLN 108 HG2 -0.06 0.03 -0.22 -0.04 2.40 2.11 1waqA1 GLN 108 HG3 -0.09 -0.00 -0.20 -0.04 2.39 2.06 1waqA1 GLN 108 HE21 -0.05 0.00 -0.06 -0.04 6.97 6.83 1waqA1 GLN 108 HE22 -0.08 -0.01 -0.12 -0.04 7.69 7.44 1waqA1 TYR 109 H 0.10 0.86 0.41 -0.55 8.29 9.11 1waqA1 TYR 109 HA -0.02 0.10 0.91 -0.75 4.56 4.80 1waqA1 TYR 109 HB2 -0.01 -0.01 0.13 -0.04 3.06 3.13 1waqA1 TYR 109 HB3 0.01 0.09 -0.01 -0.04 2.98 3.03 1waqA1 TYR 109 HD2 -0.02 0.04 -0.04 -0.04 7.15 7.10 1waqA1 TYR 109 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.71 1waqA1 GLU 110 H 0.05 0.13 0.08 -0.55 8.60 8.31 1waqA1 GLU 110 HA 0.04 0.02 0.50 -0.75 4.29 4.09 1waqA1 GLU 110 HB2 0.04 0.04 0.00 -0.04 2.09 2.13 1waqA1 GLU 110 HB3 0.03 0.00 0.03 -0.04 1.99 2.01 1waqA1 GLU 110 HG2 -0.02 0.00 0.02 -0.04 2.34 2.30 1waqA1 GLU 110 HG3 -0.00 0.03 0.00 -0.04 2.34 2.33 1waqA1 ASP 111 H 0.06 0.08 -0.12 -0.55 8.40 7.87 1waqA1 ASP 111 HA 0.07 -0.04 0.16 -0.75 4.63 4.07 1waqA1 ASP 111 HB2 0.07 0.16 -0.18 -0.04 2.71 2.72 1waqA1 ASP 111 HB3 0.06 0.03 0.06 -0.04 2.70 2.81 1waqA1 MET 112 H 0.10 0.37 0.05 -0.55 8.47 8.45 1waqA1 MET 112 HA 0.17 0.20 0.82 -0.75 4.52 4.96 1waqA1 MET 112 HB2 0.06 0.01 -0.03 -0.04 2.15 2.15 1waqA1 MET 112 HB3 0.04 -0.05 -0.05 -0.04 2.03 1.93 1waqA1 MET 112 HG2 0.12 0.11 -0.57 -0.04 2.63 2.26 1waqA1 MET 112 HG3 0.07 -0.08 -0.05 -0.04 2.56 2.46 1waqA1 MET 112 HE3 0.06 -0.02 -0.07 -0.04 2.10 2.02 1waqA1 VAL 113 H 0.14 0.23 0.21 -0.55 8.24 8.28 1waqA1 VAL 113 HA 0.25 0.29 1.03 -0.75 4.13 4.94 1waqA1 VAL 113 HB 0.16 -0.12 0.07 -0.04 2.12 2.19 1waqA1 VAL 113 HG13 0.29 0.05 -0.11 -0.04 0.97 1.15 1waqA1 VAL 113 HG23 0.28 -0.00 -0.16 -0.04 0.95 1.02 1waqA1 VAL 114 H 0.24 0.80 0.29 -0.55 8.24 9.01 1waqA1 VAL 114 HA 0.08 0.05 0.72 -0.75 4.13 4.22 1waqA1 VAL 114 HB 0.18 0.01 0.09 -0.04 2.12 2.35 1waqA1 VAL 114 HG13 0.00 -0.03 -0.29 -0.04 0.97 0.62 1waqA1 VAL 114 HG23 0.11 0.02 -0.08 -0.04 0.95 0.96 1waqA1 GLU 115 H 0.03 0.64 0.39 -0.55 8.60 9.12 1waqA1 GLU 115 HA -0.07 0.20 0.93 -0.75 4.29 4.60 1waqA1 GLU 115 HB2 0.01 -0.03 -0.09 -0.04 2.09 1.93 1waqA1 GLU 115 HB3 -0.01 -0.03 0.00 -0.04 1.99 1.91 1waqA1 GLU 115 HG2 0.05 0.04 -0.25 -0.04 2.34 2.14 1waqA1 GLU 115 HG3 0.03 -0.02 -0.21 -0.04 2.34 2.10 1waqA1 SER 116 H -0.01 0.27 0.28 -0.55 8.46 8.45 1waqA1 SER 116 HA -0.05 0.14 0.55 -0.75 4.49 4.37 1waqA1 SER 116 HB2 0.00 0.13 0.10 -0.04 3.95 4.14 1waqA1 SER 116 HB3 -0.02 0.07 -0.14 -0.04 3.93 3.80 1waqA1 CYS 117 H -0.00 0.20 0.09 -0.55 8.50 8.24 1waqA1 CYS 117 HA 0.00 0.20 0.80 -0.75 4.58 4.84 1waqA1 CYS 117 HB2 0.00 -0.03 -0.18 -0.04 2.97 2.72 1waqA1 CYS 117 HB3 0.00 0.02 -0.19 -0.04 2.97 2.76 1waqA1 GLY 118 H 0.00 0.54 0.29 -0.55 8.43 8.72 1waqA1 GLY 118 HA2 -0.01 0.04 0.54 -0.51 4.01 4.07 1waqA1 GLY 118 HA3 -0.00 0.17 0.26 -0.51 4.01 3.92 1waqA1 CYS 119 H -0.03 0.32 0.13 -0.55 8.50 8.37 1waqA1 CYS 119 HA -0.02 0.21 0.57 -0.75 4.58 4.58 1waqA1 CYS 119 HB2 -0.06 0.01 0.07 -0.04 2.97 2.95 1waqA1 CYS 119 HB3 -0.06 -0.04 -0.12 -0.04 2.97 2.72 1waqA1 ARG 120 H -0.01 0.55 0.22 -0.55 8.46 8.67 1waqA1 ARG 120 HA 0.02 0.13 0.76 -0.75 4.34 4.49 1waqA1 ARG 120 HB2 0.00 0.09 -0.01 -0.04 1.90 1.95 1waqA1 ARG 120 HB3 0.00 -0.03 0.03 -0.04 1.80 1.76 1waqA1 ARG 120 HG2 0.00 -0.00 -0.79 -0.04 1.67 0.84 1waqA1 ARG 120 HG3 0.00 0.06 -0.21 -0.04 1.67 1.48 1waqA1 ARG 120 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.11 1waqA1 ARG 120 HD3 0.01 -0.02 0.06 -0.04 3.22 3.23