============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 13 0.900 28.338 18.096 19.908 -99.200 -91.000 TRP 16 1.040 30.979 17.954 32.076 -99.200 -91.000 TRP6 16 1.020 29.156 17.717 33.559 -99.200 -91.000 PHE 21 1.000 32.232 22.118 23.885 -99.200 -91.000 TYR 29 0.840 38.820 26.957 1.010 -99.200 -91.000 HIS 32 0.900 42.246 32.916 -3.869 -99.200 -91.000 TRP 38 1.040 33.210 30.618 15.010 -99.200 -91.000 TRP6 38 1.020 31.843 28.701 14.946 -99.200 -91.000 HIS 41 0.900 18.658 33.802 18.372 -99.200 -91.000 TRP 46 1.040 21.032 33.504 14.251 -99.200 -91.000 TRP6 46 1.020 22.325 31.907 15.451 -99.200 -91.000 TYR 56 0.840 42.222 29.962 21.076 -99.200 -91.000 TRP 59 1.040 40.515 29.330 9.112 -99.200 -91.000 TRP6 59 1.020 38.804 28.470 7.712 -99.200 -91.000 PHE 68 1.000 36.597 30.517 11.749 -99.200 -91.000 HIS 71 0.900 40.368 26.337 19.217 -99.200 -91.000 PHE 72 1.000 32.967 28.432 23.402 -99.200 -91.000 HIS 76 0.900 34.264 31.442 31.248 -99.200 -91.000 TYR 83 0.840 28.075 29.726 20.868 -99.200 -91.000 PHE 89 1.000 34.981 33.628 -1.027 -99.200 -91.000 HIS 97 0.900 21.352 23.855 8.459 -99.200 -91.000 HIS 102 0.900 22.717 22.318 29.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xauA1 CYS 11 HA -0.01 -0.05 0.15 -0.75 4.58 3.92 1xauA1 CYS 11 HB2 -0.02 0.00 0.01 -0.04 2.97 2.93 1xauA1 CYS 11 HB3 -0.00 -0.05 -0.01 -0.04 2.97 2.87 1xauA1 GLU 12 H 0.01 0.31 0.06 -0.55 8.60 8.44 1xauA1 GLU 12 HA 0.03 0.08 0.62 -0.75 4.29 4.28 1xauA1 GLU 12 HB2 0.02 0.03 0.01 -0.04 2.09 2.10 1xauA1 GLU 12 HB3 0.01 0.06 -0.05 -0.04 1.99 1.97 1xauA1 GLU 12 HG2 0.01 -0.01 -0.13 -0.04 2.34 2.17 1xauA1 GLU 12 HG3 0.01 -0.01 -0.14 -0.04 2.34 2.15 1xauA1 VAL 13 H 0.06 0.09 0.10 -0.55 8.24 7.94 1xauA1 VAL 13 HA 0.02 0.33 0.64 -0.75 4.13 4.37 1xauA1 VAL 13 HB 0.06 -0.04 0.15 -0.04 2.12 2.25 1xauA1 VAL 13 HG13 -0.13 0.01 -0.14 -0.04 0.97 0.67 1xauA1 VAL 13 HG23 -0.02 -0.03 0.06 -0.04 0.95 0.92 1xauA1 GLN 14 H 0.01 0.55 0.40 -0.55 8.47 8.87 1xauA1 GLN 14 HA -0.03 0.20 0.95 -0.75 4.36 4.73 1xauA1 GLN 14 HB2 -0.00 -0.09 -0.05 -0.04 2.15 1.97 1xauA1 GLN 14 HB3 -0.02 0.03 -0.09 -0.04 2.02 1.91 1xauA1 GLN 14 HG2 -0.01 0.07 -0.31 -0.04 2.40 2.11 1xauA1 GLN 14 HG3 0.00 0.17 -0.33 -0.04 2.39 2.19 1xauA1 GLN 14 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 1xauA1 GLN 14 HE22 -0.00 0.01 -0.07 -0.04 7.69 7.59 1xauA1 LEU 15 H -0.06 0.29 0.12 -0.55 8.37 8.17 1xauA1 LEU 15 HA -0.05 0.23 0.78 -0.75 4.35 4.55 1xauA1 LEU 15 HB2 -0.13 0.11 -0.04 -0.04 1.64 1.54 1xauA1 LEU 15 HB3 -0.15 -0.04 -0.07 -0.04 1.64 1.34 1xauA1 LEU 15 HG -0.10 -0.05 -0.32 -0.04 1.64 1.13 1xauA1 LEU 15 HD13 -0.18 -0.04 -0.46 -0.04 0.93 0.21 1xauA1 LEU 15 HD23 -0.11 0.03 -0.26 -0.04 0.89 0.51 1xauA1 ASN 16 H -0.01 0.75 0.15 -0.55 8.53 8.87 1xauA1 ASN 16 HA 0.02 0.27 1.02 -0.75 4.76 5.31 1xauA1 ASN 16 HB2 0.02 0.03 -0.01 -0.04 2.88 2.88 1xauA1 ASN 16 HB3 0.03 -0.03 0.11 -0.04 2.79 2.87 1xauA1 ASN 16 HD21 0.01 0.01 -0.12 -0.04 7.03 6.88 1xauA1 ASN 16 HD22 0.02 -0.01 -0.13 -0.04 7.74 7.58 1xauA1 ILE 17 H 0.01 0.07 -0.09 -0.55 8.25 7.69 1xauA1 ILE 17 HA 0.08 0.06 0.60 -0.75 4.18 4.17 1xauA1 ILE 17 HB 0.07 -0.07 0.09 -0.04 1.89 1.94 1xauA1 ILE 17 HG12 0.12 0.23 0.17 -0.04 1.49 1.98 1xauA1 ILE 17 HG13 0.01 -0.15 0.09 -0.04 1.21 1.12 1xauA1 ILE 17 HG23 0.15 0.04 -0.27 -0.04 0.93 0.81 1xauA1 ILE 17 HD13 0.12 -0.01 -0.05 -0.04 0.88 0.89 1xauA1 LYS 18 H 0.08 0.08 0.17 -0.55 8.42 8.19 1xauA1 LYS 18 HA 0.07 0.05 0.50 -0.75 4.32 4.18 1xauA1 LYS 18 HB2 0.06 -0.05 0.13 -0.04 1.87 1.96 1xauA1 LYS 18 HB3 0.02 0.13 -0.05 -0.04 1.79 1.84 1xauA1 LYS 18 HG2 0.03 -0.01 0.06 -0.04 1.46 1.50 1xauA1 LYS 18 HG3 0.04 0.03 0.07 -0.04 1.46 1.56 1xauA1 LYS 18 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 1xauA1 LYS 18 HD3 0.03 0.01 0.03 -0.04 1.68 1.71 1xauA1 LYS 18 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1xauA1 LYS 18 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 1xauA1 ARG 19 H -0.08 0.08 0.17 -0.55 8.46 8.07 1xauA1 ARG 19 HA -0.29 0.00 0.41 -0.75 4.34 3.71 1xauA1 ARG 19 HB2 -0.47 0.01 0.18 -0.04 1.90 1.58 1xauA1 ARG 19 HB3 -0.18 0.01 0.07 -0.04 1.80 1.66 1xauA1 ARG 19 HG2 -0.22 -0.02 0.07 -0.04 1.67 1.47 1xauA1 ARG 19 HG3 -0.77 -0.01 0.10 -0.04 1.67 0.95 1xauA1 ARG 19 HD2 -0.15 0.00 0.02 -0.04 3.22 3.04 1xauA1 ARG 19 HD3 -0.11 0.00 -0.00 -0.04 3.22 3.07 1xauA1 ASN 20 H -0.04 0.08 0.23 -0.55 8.53 8.25 1xauA1 ASN 20 HA -0.00 -0.01 0.36 -0.75 4.76 4.35 1xauA1 ASN 20 HB2 -0.04 -0.09 -0.16 -0.04 2.88 2.55 1xauA1 ASN 20 HB3 -0.04 0.33 -0.35 -0.04 2.79 2.68 1xauA1 ASN 20 HD21 -0.03 -0.04 0.04 -0.04 7.03 6.96 1xauA1 ASN 20 HD22 -0.03 0.04 0.01 -0.04 7.74 7.72 1xauA1 SER 21 H 0.04 0.27 -0.16 -0.55 8.46 8.07 1xauA1 SER 21 HA -0.01 0.04 0.58 -0.75 4.49 4.34 1xauA1 SER 21 HB2 0.09 0.21 0.10 -0.04 3.95 4.30 1xauA1 SER 21 HB3 0.12 -0.00 0.20 -0.04 3.93 4.21 1xauA1 LYS 22 H -0.22 0.27 0.27 -0.55 8.42 8.19 1xauA1 LYS 22 HA -0.01 0.16 0.94 -0.75 4.32 4.67 1xauA1 LYS 22 HB2 -0.11 -0.03 0.08 -0.04 1.87 1.77 1xauA1 LYS 22 HB3 -0.06 -0.01 0.03 -0.04 1.79 1.71 1xauA1 LYS 22 HG2 -0.01 -0.04 -0.06 -0.04 1.46 1.31 1xauA1 LYS 22 HG3 -0.02 0.06 -0.93 -0.04 1.46 0.53 1xauA1 LYS 22 HD2 -0.04 -0.05 -0.04 -0.04 1.69 1.52 1xauA1 LYS 22 HD3 -0.02 -0.04 -0.06 -0.04 1.68 1.51 1xauA1 LYS 22 HE2 -0.06 0.16 0.05 -0.04 2.99 3.10 1xauA1 LYS 22 HE3 -0.06 -0.06 0.00 -0.04 2.99 2.84 1xauA1 HIS 23 H 0.05 0.73 0.42 -0.55 8.41 9.06 1xauA1 HIS 23 HA 0.03 0.13 0.80 -0.75 4.63 4.83 1xauA1 HIS 23 HB2 0.19 -0.02 -0.01 -0.04 3.26 3.38 1xauA1 HIS 23 HB3 0.23 0.06 0.06 -0.04 3.20 3.51 1xauA1 HIS 23 HD2 0.06 -0.05 -0.19 -0.04 6.97 6.75 1xauA1 HIS 23 HE1 0.02 -0.03 0.07 -0.04 7.75 7.76 1xauA1 SER 24 H 0.06 0.19 0.24 -0.55 8.46 8.40 1xauA1 SER 24 HA -0.20 0.24 1.15 -0.75 4.49 4.93 1xauA1 SER 24 HB2 -0.15 -0.03 0.09 -0.04 3.95 3.81 1xauA1 SER 24 HB3 -0.35 0.05 0.09 -0.04 3.93 3.68 1xauA1 ALA 25 H -0.59 0.57 0.41 -0.55 8.40 8.25 1xauA1 ALA 25 HA -0.40 0.16 0.80 -0.75 4.34 4.14 1xauA1 ALA 25 HB3 -1.19 0.01 -0.15 -0.04 1.41 0.03 1xauA1 TRP 26 H -0.07 0.21 0.15 -0.55 7.97 7.71 1xauA1 TRP 26 HA -0.15 0.20 0.96 -0.75 4.62 4.87 1xauA1 TRP 26 HB2 -0.07 -0.04 0.07 -0.04 3.23 3.15 1xauA1 TRP 26 HB3 -0.07 0.12 -0.00 -0.04 3.23 3.24 1xauA1 TRP 26 HD1 -0.03 0.00 -0.01 -0.04 7.22 7.14 1xauA1 TRP 26 HE1 -0.01 0.02 -0.05 -0.04 10.20 10.11 1xauA1 TRP 26 HE3 -0.07 0.10 0.08 -0.04 7.59 7.66 1xauA1 TRP 26 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.37 1xauA1 TRP 26 HZ3 -0.03 -0.04 0.03 -0.04 7.13 7.05 1xauA1 TRP 26 HH2 -0.01 -0.00 -0.00 -0.04 7.19 7.13 1xauA1 THR 27 H 0.09 0.62 0.07 -0.55 8.28 8.51 1xauA1 THR 27 HA -0.06 0.04 0.16 -0.75 4.39 3.78 1xauA1 THR 27 HB -0.00 -0.03 0.02 -0.04 4.32 4.27 1xauA1 THR 27 HG23 0.08 0.02 -0.02 -0.04 1.22 1.26 1xauA1 GLY 28 H -0.05 0.69 0.27 -0.55 8.43 8.79 1xauA1 GLY 28 HA2 -0.00 0.00 0.37 -0.51 4.01 3.87 1xauA1 GLY 28 HA3 0.03 0.07 0.56 -0.51 4.01 4.16 1xauA1 GLU 29 H 0.04 0.45 -0.30 -0.55 8.60 8.24 1xauA1 GLU 29 HA 0.05 0.08 0.65 -0.75 4.29 4.32 1xauA1 GLU 29 HB2 0.06 -0.04 0.05 -0.04 2.09 2.12 1xauA1 GLU 29 HB3 0.12 0.14 0.01 -0.04 1.99 2.22 1xauA1 GLU 29 HG2 0.12 0.00 0.05 -0.04 2.34 2.47 1xauA1 GLU 29 HG3 0.20 0.08 0.00 -0.04 2.34 2.58 1xauA1 LEU 30 H 0.06 0.11 0.20 -0.55 8.37 8.20 1xauA1 LEU 30 HA 0.07 0.20 0.76 -0.75 4.35 4.64 1xauA1 LEU 30 HB2 0.05 -0.06 0.20 -0.04 1.64 1.79 1xauA1 LEU 30 HB3 0.06 0.00 -0.06 -0.04 1.64 1.60 1xauA1 LEU 30 HG 0.07 0.04 0.04 -0.04 1.64 1.75 1xauA1 LEU 30 HD13 0.05 0.01 0.04 -0.04 0.93 0.99 1xauA1 LEU 30 HD23 0.04 -0.01 0.00 -0.04 0.89 0.89 1xauA1 PHE 31 H 0.18 0.60 0.32 -0.55 8.34 8.88 1xauA1 PHE 31 HA -0.05 0.16 0.88 -0.75 4.62 4.85 1xauA1 PHE 31 HB2 -0.12 -0.02 -0.31 -0.04 3.15 2.66 1xauA1 PHE 31 HB3 -0.19 -0.04 -0.05 -0.04 3.06 2.74 1xauA1 PHE 31 HD2 -0.28 -0.02 -0.15 -0.04 7.28 6.78 1xauA1 PHE 31 HE2 -0.18 0.02 -0.12 -0.04 7.38 7.06 1xauA1 PHE 31 HZ -0.10 -0.05 -0.15 -0.04 7.32 6.98 1xauA1 LYS 32 H -0.95 0.24 0.18 -0.55 8.42 7.34 1xauA1 LYS 32 HA -0.20 0.30 0.96 -0.75 4.32 4.63 1xauA1 LYS 32 HB2 -0.54 0.07 0.00 -0.04 1.87 1.37 1xauA1 LYS 32 HB3 -0.31 -0.02 -0.15 -0.04 1.79 1.26 1xauA1 LYS 32 HG2 -0.32 -0.05 -0.05 -0.04 1.46 1.01 1xauA1 LYS 32 HG3 -0.38 -0.01 -0.20 -0.04 1.46 0.83 1xauA1 LYS 32 HD2 -0.25 -0.00 -0.19 -0.04 1.69 1.21 1xauA1 LYS 32 HD3 -0.12 0.00 -0.16 -0.04 1.68 1.36 1xauA1 LYS 32 HE2 -0.11 0.00 -0.09 -0.04 2.99 2.75 1xauA1 LYS 32 HE3 -0.17 -0.01 -0.10 -0.04 2.99 2.66 1xauA1 ILE 33 H -0.45 0.51 0.32 -0.55 8.25 8.09 1xauA1 ILE 33 HA -0.30 0.19 0.71 -0.75 4.18 4.03 1xauA1 ILE 33 HB -0.07 0.01 0.06 -0.04 1.89 1.85 1xauA1 ILE 33 HG12 -0.51 0.03 0.04 -0.04 1.49 1.00 1xauA1 ILE 33 HG13 -1.01 -0.05 -0.15 -0.04 1.21 -0.04 1xauA1 ILE 33 HG23 -0.03 0.00 -0.18 -0.04 0.93 0.68 1xauA1 ILE 33 HD13 -0.48 0.01 -0.11 -0.04 0.88 0.26 1xauA1 GLU 34 H -0.01 0.22 0.14 -0.55 8.60 8.41 1xauA1 GLU 34 HA 0.04 0.27 1.08 -0.75 4.29 4.93 1xauA1 GLU 34 HB2 -0.01 -0.01 -0.04 -0.04 2.09 1.99 1xauA1 GLU 34 HB3 -0.00 0.01 -0.22 -0.04 1.99 1.73 1xauA1 GLU 34 HG2 -0.14 0.05 -0.33 -0.04 2.34 1.87 1xauA1 GLU 34 HG3 -0.18 -0.05 -0.38 -0.04 2.34 1.69 1xauA1 CYS 35 H 0.09 0.68 0.17 -0.55 8.50 8.90 1xauA1 CYS 35 HA 0.03 0.14 0.78 -0.75 4.58 4.78 1xauA1 CYS 35 HB2 -0.40 -0.01 -0.18 -0.04 2.97 2.34 1xauA1 CYS 35 HB3 -0.17 0.10 0.12 -0.04 2.97 2.97 1xauA1 PRO 36 HA 0.07 0.21 0.60 -0.51 4.44 4.81 1xauA1 PRO 36 HB2 0.04 -0.05 0.00 -0.04 2.28 2.23 1xauA1 PRO 36 HB3 0.05 0.07 0.01 -0.04 2.02 2.10 1xauA1 PRO 36 HG2 0.04 0.12 -0.00 -0.04 2.03 2.15 1xauA1 PRO 36 HG3 0.04 0.01 -0.05 -0.04 2.03 1.99 1xauA1 PRO 36 HD2 0.03 0.01 -0.25 -0.04 3.68 3.43 1xauA1 PRO 36 HD3 0.05 0.22 -0.12 -0.04 3.65 3.76 1xauA1 VAL 37 H 0.17 0.71 0.21 -0.55 8.24 8.78 1xauA1 VAL 37 HA 0.07 0.25 1.13 -0.75 4.13 4.82 1xauA1 VAL 37 HB 0.50 -0.04 0.01 -0.04 2.12 2.56 1xauA1 VAL 37 HG13 0.18 -0.00 -0.23 -0.04 0.97 0.87 1xauA1 VAL 37 HG23 0.04 0.02 -0.20 -0.04 0.95 0.77 1xauA1 LYS 38 H 0.05 0.54 0.26 -0.55 8.42 8.72 1xauA1 LYS 38 HA -0.03 0.17 0.87 -0.75 4.32 4.57 1xauA1 LYS 38 HB2 -0.00 -0.03 0.05 -0.04 1.87 1.86 1xauA1 LYS 38 HB3 0.00 -0.06 0.21 -0.04 1.79 1.91 1xauA1 LYS 38 HG2 -0.03 0.05 -0.18 -0.04 1.46 1.25 1xauA1 LYS 38 HG3 -0.05 0.02 0.05 -0.04 1.46 1.44 1xauA1 LYS 38 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1xauA1 LYS 38 HD3 -0.01 0.06 0.00 -0.04 1.68 1.69 1xauA1 LYS 38 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.92 1xauA1 LYS 38 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1xauA1 TYR 39 H -0.32 0.34 0.18 -0.55 8.29 7.94 1xauA1 TYR 39 HA -0.08 0.09 0.62 -0.75 4.56 4.44 1xauA1 TYR 39 HB2 -0.20 -0.06 0.02 -0.04 3.06 2.78 1xauA1 TYR 39 HB3 -0.18 0.04 -0.20 -0.04 2.98 2.59 1xauA1 TYR 39 HD2 -0.08 -0.06 -0.58 -0.04 7.15 6.38 1xauA1 TYR 39 HE2 -0.13 0.10 -0.15 -0.04 6.85 6.63 1xauA1 CYS 40 H 0.15 0.03 0.01 -0.55 8.50 8.14 1xauA1 CYS 40 HA -0.05 0.25 0.80 -0.75 4.58 4.83 1xauA1 CYS 40 HB2 0.07 -0.08 0.02 -0.04 2.97 2.95 1xauA1 CYS 40 HB3 0.01 0.06 -0.05 -0.04 2.97 2.95 1xauA1 VAL 41 H 0.14 -0.01 0.00 -0.55 8.24 7.83 1xauA1 VAL 41 HA -0.07 0.25 0.89 -0.75 4.13 4.45 1xauA1 VAL 41 HB -0.09 -0.10 0.15 -0.04 2.12 2.04 1xauA1 VAL 41 HG13 -0.59 0.01 -0.04 -0.04 0.97 0.30 1xauA1 VAL 41 HG23 -0.05 0.00 -0.20 -0.04 0.95 0.66 1xauA1 HIS 42 H 0.07 0.06 0.13 -0.55 8.41 8.12 1xauA1 HIS 42 HA -0.01 0.20 0.76 -0.75 4.63 4.82 1xauA1 HIS 42 HB2 0.17 -0.05 0.05 -0.04 3.26 3.39 1xauA1 HIS 42 HB3 -0.01 0.10 -0.01 -0.04 3.20 3.24 1xauA1 HIS 42 HD2 -0.00 0.06 -0.06 -0.04 6.97 6.92 1xauA1 HIS 42 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 1xauA1 ARG 43 H -0.29 0.12 0.11 -0.55 8.46 7.85 1xauA1 ARG 43 HA -1.80 0.09 0.39 -0.75 4.34 2.27 1xauA1 ARG 43 HB2 -0.77 -0.01 0.08 -0.04 1.90 1.16 1xauA1 ARG 43 HB3 -0.62 -0.04 0.09 -0.04 1.80 1.19 1xauA1 ARG 43 HG2 -1.18 0.15 -0.10 -0.04 1.67 0.51 1xauA1 ARG 43 HG3 -1.25 0.01 -0.02 -0.04 1.67 0.38 1xauA1 ARG 43 HD2 -1.98 -0.02 -0.05 -0.04 3.22 1.13 1xauA1 ARG 43 HD3 -0.72 -0.01 -0.02 -0.04 3.22 2.43 1xauA1 PRO 44 HA -0.29 0.08 0.48 -0.51 4.44 4.20 1xauA1 PRO 44 HB2 -0.28 0.06 -0.20 -0.04 2.28 1.82 1xauA1 PRO 44 HB3 -1.10 -0.01 -0.00 -0.04 2.02 0.87 1xauA1 PRO 44 HG2 -0.19 0.01 -0.10 -0.04 2.03 1.71 1xauA1 PRO 44 HG3 -0.38 0.04 -0.08 -0.04 2.03 1.58 1xauA1 PRO 44 HD2 -0.84 0.07 0.11 -0.04 3.68 2.98 1xauA1 PRO 44 HD3 -0.85 0.19 0.14 -0.04 3.65 3.08 1xauA1 ASN 45 H 0.01 0.16 0.13 -0.55 8.53 8.28 1xauA1 ASN 45 HA -0.03 0.09 0.60 -0.75 4.76 4.66 1xauA1 ASN 45 HB2 0.01 0.00 0.12 -0.04 2.88 2.96 1xauA1 ASN 45 HB3 0.01 -0.02 0.22 -0.04 2.79 2.96 1xauA1 ASN 45 HD21 0.03 -0.00 -0.03 -0.04 7.03 6.99 1xauA1 ASN 45 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 1xauA1 VAL 46 H -0.26 0.18 0.10 -0.55 8.24 7.71 1xauA1 VAL 46 HA -0.22 0.28 0.89 -0.75 4.13 4.33 1xauA1 VAL 46 HB -1.37 -0.04 -0.00 -0.04 2.12 0.66 1xauA1 VAL 46 HG13 -0.43 0.01 -0.16 -0.04 0.97 0.35 1xauA1 VAL 46 HG23 -0.14 0.03 -0.30 -0.04 0.95 0.50 1xauA1 THR 47 H -0.18 0.62 0.38 -0.55 8.28 8.55 1xauA1 THR 47 HA 0.14 0.20 0.97 -0.75 4.39 4.94 1xauA1 THR 47 HB 0.11 0.03 0.11 -0.04 4.32 4.54 1xauA1 THR 47 HG23 0.02 0.02 -0.24 -0.04 1.22 0.98 1xauA1 TRP 48 H 0.37 0.17 0.19 -0.55 7.97 8.16 1xauA1 TRP 48 HA 0.11 0.24 0.95 -0.75 4.62 5.16 1xauA1 TRP 48 HB2 0.07 -0.02 0.05 -0.04 3.23 3.29 1xauA1 TRP 48 HB3 0.14 0.07 -0.04 -0.04 3.23 3.35 1xauA1 TRP 48 HD1 -0.11 -0.00 -0.13 -0.04 7.22 6.94 1xauA1 TRP 48 HE1 -1.33 0.02 -0.49 -0.04 10.20 8.37 1xauA1 TRP 48 HE3 0.16 0.12 -0.08 -0.04 7.59 7.75 1xauA1 TRP 48 HZ2 -0.34 0.14 -0.22 -0.04 7.44 6.98 1xauA1 TRP 48 HZ3 0.08 -0.00 -0.31 -0.04 7.13 6.86 1xauA1 TRP 48 HH2 -0.08 -0.00 -0.52 -0.04 7.19 6.55 1xauA1 CYS 49 H 0.43 0.71 0.43 -0.55 8.50 9.52 1xauA1 CYS 49 HA 0.28 0.16 0.98 -0.75 4.58 5.24 1xauA1 CYS 49 HB2 0.18 -0.06 -0.13 -0.04 2.97 2.91 1xauA1 CYS 49 HB3 0.42 -0.01 -0.18 -0.04 2.97 3.16 1xauA1 LYS 50 H 0.28 0.72 0.30 -0.55 8.42 9.16 1xauA1 LYS 50 HA 0.17 0.28 1.11 -0.75 4.32 5.13 1xauA1 LYS 50 HB2 -0.00 -0.04 -0.11 -0.04 1.87 1.68 1xauA1 LYS 50 HB3 0.02 -0.03 0.02 -0.04 1.79 1.77 1xauA1 LYS 50 HG2 -0.21 0.12 -0.14 -0.04 1.46 1.19 1xauA1 LYS 50 HG3 -0.70 0.08 0.05 -0.04 1.46 0.84 1xauA1 LYS 50 HD2 -0.06 -0.05 -0.08 -0.04 1.69 1.46 1xauA1 LYS 50 HD3 -0.02 -0.06 -0.06 -0.04 1.68 1.49 1xauA1 LYS 50 HE2 -0.11 -0.01 0.02 -0.04 2.99 2.84 1xauA1 LYS 50 HE3 -0.20 -0.01 -0.17 -0.04 2.99 2.57 1xauA1 HIS 51 H -0.31 0.51 0.27 -0.55 8.41 8.34 1xauA1 HIS 51 HA -0.65 0.13 0.58 -0.75 4.63 3.94 1xauA1 HIS 51 HB2 -1.91 0.03 0.05 -0.04 3.26 1.39 1xauA1 HIS 51 HB3 -0.63 -0.03 0.13 -0.04 3.20 2.63 1xauA1 HIS 51 HD2 -2.42 -0.03 -0.32 -0.04 6.97 4.16 1xauA1 HIS 51 HE1 -0.21 0.21 -0.52 -0.04 7.75 7.19 1xauA1 ASN 52 H -0.59 0.63 0.34 -0.55 8.53 8.37 1xauA1 ASN 52 HA -0.16 0.28 0.80 -0.75 4.76 4.93 1xauA1 ASN 52 HB2 -0.11 0.02 0.21 -0.04 2.88 2.96 1xauA1 ASN 52 HB3 -0.13 0.08 0.08 -0.04 2.79 2.79 1xauA1 ASN 52 HD21 -0.10 -0.03 -0.02 -0.04 7.03 6.84 1xauA1 ASN 52 HD22 -0.08 0.06 0.01 -0.04 7.74 7.70 1xauA1 GLY 53 H -0.35 0.10 -0.39 -0.55 8.43 7.23 1xauA1 GLY 53 HA2 -0.00 0.04 0.29 -0.51 4.01 3.82 1xauA1 GLY 53 HA3 -0.09 0.26 0.87 -0.51 4.01 4.54 1xauA1 THR 54 H -0.33 -0.02 -0.28 -0.55 8.28 7.10 1xauA1 THR 54 HA -0.04 0.26 0.90 -0.75 4.39 4.76 1xauA1 THR 54 HB -0.06 0.00 0.03 -0.04 4.32 4.25 1xauA1 THR 54 HG23 -0.04 0.01 -0.15 -0.04 1.22 0.99 1xauA1 ILE 55 H -0.44 0.01 0.12 -0.55 8.25 7.39 1xauA1 ILE 55 HA -0.16 0.29 0.98 -0.75 4.18 4.54 1xauA1 ILE 55 HB 0.01 0.07 0.06 -0.04 1.89 1.99 1xauA1 ILE 55 HG12 -0.13 -0.12 -0.03 -0.04 1.49 1.16 1xauA1 ILE 55 HG13 -0.12 0.00 -0.37 -0.04 1.21 0.68 1xauA1 ILE 55 HG23 -0.01 0.00 -0.20 -0.04 0.93 0.68 1xauA1 ILE 55 HD13 -0.02 0.03 -0.08 -0.04 0.88 0.78 1xauA1 TRP 56 H 0.23 0.19 0.12 -0.55 7.97 7.96 1xauA1 TRP 56 HA 0.01 0.11 0.55 -0.75 4.62 4.54 1xauA1 TRP 56 HB2 0.06 -0.00 0.07 -0.04 3.23 3.32 1xauA1 TRP 56 HB3 0.07 0.04 -0.15 -0.04 3.23 3.15 1xauA1 TRP 56 HD1 0.13 0.01 -0.04 -0.04 7.22 7.28 1xauA1 TRP 56 HE1 0.06 0.02 -0.09 -0.04 10.20 10.15 1xauA1 TRP 56 HE3 0.11 0.00 -0.49 -0.04 7.59 7.17 1xauA1 TRP 56 HZ2 -0.00 -0.01 -0.12 -0.04 7.44 7.26 1xauA1 TRP 56 HZ3 0.10 0.13 -0.34 -0.04 7.13 6.97 1xauA1 TRP 56 HH2 0.08 -0.02 -0.38 -0.04 7.19 6.83 1xauA1 VAL 57 H 0.18 0.59 0.26 -0.55 8.24 8.73 1xauA1 VAL 57 HA 0.12 0.22 0.95 -0.75 4.13 4.66 1xauA1 VAL 57 HB 0.05 0.05 0.10 -0.04 2.12 2.28 1xauA1 VAL 57 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.71 1xauA1 VAL 57 HG23 0.03 0.06 -0.07 -0.04 0.95 0.92 1xauA1 PRO 58 HA 0.15 0.12 0.51 -0.51 4.44 4.72 1xauA1 PRO 58 HB2 0.09 0.01 -0.02 -0.04 2.28 2.32 1xauA1 PRO 58 HB3 0.10 0.05 0.06 -0.04 2.02 2.18 1xauA1 PRO 58 HG2 0.07 0.03 0.05 -0.04 2.03 2.14 1xauA1 PRO 58 HG3 0.08 0.03 0.02 -0.04 2.03 2.12 1xauA1 PRO 58 HD2 0.07 0.10 0.19 -0.04 3.68 4.00 1xauA1 PRO 58 HD3 0.09 0.14 0.19 -0.04 3.65 4.04 1xauA1 LEU 59 H 0.21 0.58 0.34 -0.55 8.37 8.95 1xauA1 LEU 59 HA 0.14 0.07 0.55 -0.75 4.35 4.35 1xauA1 LEU 59 HB2 0.29 -0.05 -0.23 -0.04 1.64 1.60 1xauA1 LEU 59 HB3 0.26 -0.02 -0.05 -0.04 1.64 1.79 1xauA1 LEU 59 HG 0.10 0.09 -0.45 -0.04 1.64 1.33 1xauA1 LEU 59 HD13 0.19 -0.02 -0.06 -0.04 0.93 1.00 1xauA1 LEU 59 HD23 0.09 -0.02 -0.18 -0.04 0.89 0.74 1xauA1 GLU 60 H 0.09 0.14 0.14 -0.55 8.60 8.42 1xauA1 GLU 60 HA 0.07 0.06 0.66 -0.75 4.29 4.33 1xauA1 GLU 60 HB2 0.06 0.01 0.08 -0.04 2.09 2.20 1xauA1 GLU 60 HB3 0.06 -0.03 0.13 -0.04 1.99 2.10 1xauA1 GLU 60 HG2 0.05 0.19 -0.15 -0.04 2.34 2.39 1xauA1 GLU 60 HG3 0.05 -0.03 0.06 -0.04 2.34 2.38 1xauA1 VAL 61 H 0.07 0.10 0.18 -0.55 8.24 8.03 1xauA1 VAL 61 HA 0.02 0.14 0.75 -0.75 4.13 4.28 1xauA1 VAL 61 HB 0.05 0.27 0.22 -0.04 2.12 2.62 1xauA1 VAL 61 HG13 0.03 -0.00 -0.21 -0.04 0.97 0.74 1xauA1 VAL 61 HG23 0.08 -0.02 0.05 -0.04 0.95 1.02 1xauA1 GLY 62 H 0.05 0.66 0.35 -0.55 8.43 8.94 1xauA1 GLY 62 HA2 0.04 0.07 0.45 -0.51 4.01 4.06 1xauA1 GLY 62 HA3 0.04 0.06 0.38 -0.51 4.01 3.99 1xauA1 PRO 63 HA 0.03 0.11 0.47 -0.51 4.44 4.55 1xauA1 PRO 63 HB2 0.04 0.06 0.08 -0.04 2.28 2.42 1xauA1 PRO 63 HB3 0.02 0.00 0.14 -0.04 2.02 2.14 1xauA1 PRO 63 HG2 0.05 0.06 0.00 -0.04 2.03 2.10 1xauA1 PRO 63 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 1xauA1 PRO 63 HD2 0.05 0.10 0.13 -0.04 3.68 3.91 1xauA1 PRO 63 HD3 0.03 0.13 0.20 -0.04 3.65 3.97 1xauA1 GLN 64 H 0.08 0.03 -0.37 -0.55 8.47 7.66 1xauA1 GLN 64 HA 0.11 0.33 0.90 -0.75 4.36 4.94 1xauA1 GLN 64 HB2 0.18 -0.08 -0.04 -0.04 2.15 2.17 1xauA1 GLN 64 HB3 0.17 0.06 -0.05 -0.04 2.02 2.16 1xauA1 GLN 64 HG2 0.10 0.23 -0.06 -0.04 2.40 2.63 1xauA1 GLN 64 HG3 0.10 -0.17 -0.30 -0.04 2.39 1.97 1xauA1 GLN 64 HE21 0.19 -0.08 0.01 -0.04 6.97 7.05 1xauA1 GLN 64 HE22 0.11 0.06 0.05 -0.04 7.69 7.87 1xauA1 LEU 65 H 0.09 0.44 -0.13 -0.55 8.37 8.22 1xauA1 LEU 65 HA -0.21 0.36 0.90 -0.75 4.35 4.65 1xauA1 LEU 65 HB2 -0.04 -0.00 -0.23 -0.04 1.64 1.33 1xauA1 LEU 65 HB3 -0.04 -0.19 0.15 -0.04 1.64 1.53 1xauA1 LEU 65 HG -0.32 -0.03 -0.18 -0.04 1.64 1.07 1xauA1 LEU 65 HD13 -0.93 0.06 -0.08 -0.04 0.93 -0.06 1xauA1 LEU 65 HD23 -0.06 0.06 -0.08 -0.04 0.89 0.76 1xauA1 TYR 66 H -0.39 0.54 0.34 -0.55 8.29 8.23 1xauA1 TYR 66 HA -0.04 0.12 0.86 -0.75 4.56 4.75 1xauA1 TYR 66 HB2 -0.02 -0.01 0.15 -0.04 3.06 3.14 1xauA1 TYR 66 HB3 -0.03 0.10 -0.19 -0.04 2.98 2.81 1xauA1 TYR 66 HD2 -0.06 0.10 -0.24 -0.04 7.15 6.91 1xauA1 TYR 66 HE2 -0.31 -0.00 -0.17 -0.04 6.85 6.32 1xauA1 THR 67 H 0.21 0.19 0.24 -0.55 8.28 8.38 1xauA1 THR 67 HA -0.17 0.33 1.24 -0.75 4.39 5.03 1xauA1 THR 67 HB -0.42 0.08 0.18 -0.04 4.32 4.12 1xauA1 THR 67 HG23 0.05 -0.02 -0.11 -0.04 1.22 1.10 1xauA1 SER 68 H -0.19 0.53 0.40 -0.55 8.46 8.66 1xauA1 SER 68 HA 0.26 0.12 0.51 -0.75 4.49 4.63 1xauA1 SER 68 HB2 0.22 0.00 0.13 -0.04 3.95 4.27 1xauA1 SER 68 HB3 0.26 0.07 -0.19 -0.04 3.93 4.03 1xauA1 TRP 69 H 0.43 0.20 0.20 -0.55 7.97 8.25 1xauA1 TRP 69 HA 0.23 0.33 1.16 -0.75 4.62 5.58 1xauA1 TRP 69 HB2 0.13 -0.04 0.12 -0.04 3.23 3.40 1xauA1 TRP 69 HB3 0.13 0.03 -0.02 -0.04 3.23 3.32 1xauA1 TRP 69 HD1 0.20 -0.04 -0.09 -0.04 7.22 7.25 1xauA1 TRP 69 HE1 -0.12 0.01 -0.02 -0.04 10.20 10.02 1xauA1 TRP 69 HE3 0.14 0.02 -0.18 -0.04 7.59 7.53 1xauA1 TRP 69 HZ2 -0.49 0.07 -0.01 -0.04 7.44 6.98 1xauA1 TRP 69 HZ3 0.09 0.03 -0.22 -0.04 7.13 6.99 1xauA1 TRP 69 HH2 -0.21 0.00 -0.11 -0.04 7.19 6.84 1xauA1 GLU 70 H 0.30 0.76 0.35 -0.55 8.60 9.47 1xauA1 GLU 70 HA 0.18 0.15 1.00 -0.75 4.29 4.86 1xauA1 GLU 70 HB2 0.11 0.02 0.09 -0.04 2.09 2.26 1xauA1 GLU 70 HB3 0.10 -0.07 0.01 -0.04 1.99 1.98 1xauA1 GLU 70 HG2 0.12 0.05 -0.15 -0.04 2.34 2.32 1xauA1 GLU 70 HG3 0.08 0.02 -0.27 -0.04 2.34 2.13 1xauA1 GLU 71 H 0.13 0.16 0.14 -0.55 8.60 8.48 1xauA1 GLU 71 HA 0.12 0.21 0.75 -0.75 4.29 4.62 1xauA1 GLU 71 HB2 0.08 -0.00 0.03 -0.04 2.09 2.16 1xauA1 GLU 71 HB3 0.06 0.07 0.12 -0.04 1.99 2.19 1xauA1 GLU 71 HG2 0.06 0.04 -0.02 -0.04 2.34 2.37 1xauA1 GLU 71 HG3 0.14 0.05 -0.15 -0.04 2.34 2.33 1xauA1 ASN 72 H 0.08 -0.01 -0.00 -0.55 8.53 8.05 1xauA1 ASN 72 HA 0.04 0.12 0.41 -0.75 4.76 4.57 1xauA1 ASN 72 HB2 0.03 0.04 0.17 -0.04 2.88 3.08 1xauA1 ASN 72 HB3 0.05 -0.02 0.12 -0.04 2.79 2.89 1xauA1 ASN 72 HD21 0.03 0.01 -0.05 -0.04 7.03 6.98 1xauA1 ASN 72 HD22 0.04 0.02 0.01 -0.04 7.74 7.76 1xauA1 ARG 73 H 0.05 0.40 -1.13 -0.55 8.46 7.24 1xauA1 ARG 73 HA 0.03 0.15 0.64 -0.75 4.34 4.40 1xauA1 ARG 73 HB2 0.06 0.30 -0.20 -0.04 1.90 2.02 1xauA1 ARG 73 HB3 0.03 -0.17 0.09 -0.04 1.80 1.71 1xauA1 ARG 73 HG2 0.03 0.19 -0.31 -0.04 1.67 1.54 1xauA1 ARG 73 HG3 0.05 -0.19 -0.63 -0.04 1.67 0.87 1xauA1 ARG 73 HD2 0.05 0.06 -0.15 -0.04 3.22 3.13 1xauA1 ARG 73 HD3 0.03 -0.02 -0.08 -0.04 3.22 3.11 1xauA1 SER 74 H 0.02 0.09 0.10 -0.55 8.46 8.12 1xauA1 SER 74 HA 0.01 0.10 0.46 -0.75 4.49 4.29 1xauA1 SER 74 HB2 0.00 0.03 0.01 -0.04 3.95 3.95 1xauA1 SER 74 HB3 0.01 0.00 0.09 -0.04 3.93 3.99 1xauA1 VAL 75 H 0.03 0.02 -0.04 -0.55 8.24 7.70 1xauA1 VAL 75 HA 0.00 0.25 0.84 -0.75 4.13 4.47 1xauA1 VAL 75 HB 0.04 -0.10 0.03 -0.04 2.12 2.05 1xauA1 VAL 75 HG13 0.05 0.09 -0.14 -0.04 0.97 0.93 1xauA1 VAL 75 HG23 0.00 -0.02 -0.12 -0.04 0.95 0.78 1xauA1 PRO 76 HA 0.21 0.17 0.56 -0.51 4.44 4.87 1xauA1 PRO 76 HB2 0.50 -0.01 0.03 -0.04 2.28 2.76 1xauA1 PRO 76 HB3 0.31 -0.02 0.09 -0.04 2.02 2.36 1xauA1 PRO 76 HG2 0.05 0.01 0.09 -0.04 2.03 2.15 1xauA1 PRO 76 HG3 0.04 0.04 0.09 -0.04 2.03 2.16 1xauA1 PRO 76 HD2 0.06 0.42 0.34 -0.04 3.68 4.46 1xauA1 PRO 76 HD3 -0.04 0.15 0.28 -0.04 3.65 4.00 1xauA1 VAL 77 H 0.31 0.54 0.34 -0.55 8.24 8.88 1xauA1 VAL 77 HA 0.12 0.16 0.90 -0.75 4.13 4.56 1xauA1 VAL 77 HB 0.08 -0.08 0.06 -0.04 2.12 2.14 1xauA1 VAL 77 HG13 0.00 -0.01 -0.35 -0.04 0.97 0.58 1xauA1 VAL 77 HG23 0.07 0.06 -0.23 -0.04 0.95 0.81 1xauA1 PHE 78 H -0.09 0.68 0.21 -0.55 8.34 8.59 1xauA1 PHE 78 HA -1.01 0.19 0.97 -0.75 4.62 4.02 1xauA1 PHE 78 HB2 -1.71 0.00 0.05 -0.04 3.15 1.45 1xauA1 PHE 78 HB3 -0.62 -0.01 0.13 -0.04 3.06 2.52 1xauA1 PHE 78 HD2 -1.46 -0.02 -0.10 -0.04 7.28 5.67 1xauA1 PHE 78 HE2 -0.33 -0.09 -0.23 -0.04 7.38 6.69 1xauA1 PHE 78 HZ 0.07 -0.02 -0.01 -0.04 7.32 7.32 1xauA1 VAL 79 H -0.55 0.75 0.38 -0.55 8.24 8.27 1xauA1 VAL 79 HA -0.21 0.26 1.08 -0.75 4.13 4.51 1xauA1 VAL 79 HB -0.32 -0.07 -0.02 -0.04 2.12 1.67 1xauA1 VAL 79 HG13 -0.73 0.01 -0.24 -0.04 0.97 -0.02 1xauA1 VAL 79 HG23 -0.11 0.02 -0.37 -0.04 0.95 0.45 1xauA1 LEU 80 H -0.68 0.64 0.32 -0.55 8.37 8.11 1xauA1 LEU 80 HA -0.80 0.19 0.84 -0.75 4.35 3.82 1xauA1 LEU 80 HB2 -2.75 -0.01 -0.07 -0.04 1.64 -1.22 1xauA1 LEU 80 HB3 -1.50 -0.07 0.10 -0.04 1.64 0.13 1xauA1 LEU 80 HG -1.31 0.02 -0.36 -0.04 1.64 -0.05 1xauA1 LEU 80 HD13 -0.69 0.03 -0.12 -0.04 0.93 0.11 1xauA1 LEU 80 HD23 -0.95 -0.01 -0.14 -0.04 0.89 -0.25 1xauA1 HIS 81 H -0.62 0.79 0.33 -0.55 8.41 8.37 1xauA1 HIS 81 HA -0.38 0.20 0.91 -0.75 4.63 4.61 1xauA1 HIS 81 HB2 -1.65 -0.05 0.06 -0.04 3.26 1.59 1xauA1 HIS 81 HB3 -0.60 0.03 -0.14 -0.04 3.20 2.44 1xauA1 HIS 81 HD2 -0.53 0.07 -0.30 -0.04 6.97 6.16 1xauA1 HIS 81 HE1 -0.08 -0.01 -0.18 -0.04 7.75 7.44 1xauA1 PHE 82 H 0.16 0.78 0.35 -0.55 8.34 9.09 1xauA1 PHE 82 HA -0.11 0.25 0.84 -0.75 4.62 4.85 1xauA1 PHE 82 HB2 -0.03 -0.10 0.12 -0.04 3.15 3.10 1xauA1 PHE 82 HB3 -0.12 0.03 -0.27 -0.04 3.06 2.66 1xauA1 PHE 82 HD2 -0.10 0.09 -0.12 -0.04 7.28 7.10 1xauA1 PHE 82 HE2 -0.26 -0.00 -0.14 -0.04 7.38 6.93 1xauA1 PHE 82 HZ -1.01 0.03 -0.14 -0.04 7.32 6.16 1xauA1 LYS 83 H 0.06 0.75 0.04 -0.55 8.42 8.71 1xauA1 LYS 83 HA 0.07 0.07 0.90 -0.75 4.32 4.60 1xauA1 LYS 83 HB2 0.18 -0.05 -0.26 -0.04 1.87 1.70 1xauA1 LYS 83 HB3 0.16 0.03 0.10 -0.04 1.79 2.04 1xauA1 LYS 83 HG2 0.08 0.03 -0.01 -0.04 1.46 1.52 1xauA1 LYS 83 HG3 0.08 -0.03 -0.01 -0.04 1.46 1.46 1xauA1 LYS 83 HD2 0.16 -0.04 -0.06 -0.04 1.69 1.71 1xauA1 LYS 83 HD3 0.13 0.03 -0.02 -0.04 1.68 1.78 1xauA1 LYS 83 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1xauA1 LYS 83 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 1xauA1 PRO 84 HA 0.01 0.20 0.22 -0.51 4.44 4.36 1xauA1 PRO 84 HB2 -0.06 -0.04 -0.17 -0.04 2.28 1.96 1xauA1 PRO 84 HB3 0.00 0.07 -0.10 -0.04 2.02 1.95 1xauA1 PRO 84 HG2 -0.20 -0.01 -0.20 -0.04 2.03 1.58 1xauA1 PRO 84 HG3 0.02 0.01 0.02 -0.04 2.03 2.03 1xauA1 PRO 84 HD2 0.09 0.04 0.35 -0.04 3.68 4.12 1xauA1 PRO 84 HD3 0.06 0.10 0.04 -0.04 3.65 3.80 1xauA1 ILE 85 H -0.08 0.66 0.10 -0.55 8.25 8.38 1xauA1 ILE 85 HA -0.16 0.12 0.54 -0.75 4.18 3.93 1xauA1 ILE 85 HB -0.23 0.02 -0.00 -0.04 1.89 1.64 1xauA1 ILE 85 HG12 -0.37 0.03 -0.17 -0.04 1.49 0.93 1xauA1 ILE 85 HG13 -0.47 -0.03 0.04 -0.04 1.21 0.71 1xauA1 ILE 85 HG23 -0.25 -0.01 -0.16 -0.04 0.93 0.47 1xauA1 ILE 85 HD13 -1.03 0.01 -0.20 -0.04 0.88 -0.39 1xauA1 HIS 86 H -0.09 0.20 0.13 -0.55 8.41 8.10 1xauA1 HIS 86 HA -0.02 0.21 0.97 -0.75 4.63 5.03 1xauA1 HIS 86 HB2 0.02 -0.07 -0.04 -0.04 3.26 3.13 1xauA1 HIS 86 HB3 0.01 -0.05 0.11 -0.04 3.20 3.23 1xauA1 HIS 86 HD2 0.09 -0.03 -0.06 -0.04 6.97 6.92 1xauA1 HIS 86 HE1 0.04 0.02 -0.05 -0.04 7.75 7.72 1xauA1 LEU 87 H 0.07 0.20 0.13 -0.55 8.37 8.22 1xauA1 LEU 87 HA -0.06 0.09 0.38 -0.75 4.35 4.00 1xauA1 LEU 87 HB2 0.01 -0.02 0.11 -0.04 1.64 1.71 1xauA1 LEU 87 HB3 -0.01 0.07 0.03 -0.04 1.64 1.69 1xauA1 LEU 87 HG 0.00 -0.07 0.07 -0.04 1.64 1.60 1xauA1 LEU 87 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1xauA1 LEU 87 HD23 -0.06 -0.00 -0.01 -0.04 0.89 0.78 1xauA1 SER 88 H 0.06 0.05 -0.23 -0.55 8.46 7.80 1xauA1 SER 88 HA 0.02 0.12 0.38 -0.75 4.49 4.25 1xauA1 SER 88 HB2 0.03 0.08 0.06 -0.04 3.95 4.08 1xauA1 SER 88 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 1xauA1 ASP 89 H 0.05 0.34 -0.58 -0.55 8.40 7.66 1xauA1 ASP 89 HA 0.19 0.15 0.61 -0.75 4.63 4.83 1xauA1 ASP 89 HB2 -0.14 0.08 0.02 -0.04 2.71 2.63 1xauA1 ASP 89 HB3 -0.10 0.00 0.01 -0.04 2.70 2.57 1xauA1 ASN 90 H -0.01 0.37 -0.22 -0.55 8.53 8.12 1xauA1 ASN 90 HA -0.03 0.02 0.41 -0.75 4.76 4.41 1xauA1 ASN 90 HB2 -0.04 0.17 0.27 -0.04 2.88 3.24 1xauA1 ASN 90 HB3 0.00 -0.01 0.06 -0.04 2.79 2.80 1xauA1 ASN 90 HD21 0.07 -0.06 0.03 -0.04 7.03 7.03 1xauA1 ASN 90 HD22 0.02 0.01 -0.15 -0.04 7.74 7.58 1xauA1 GLY 91 H 0.08 0.52 0.43 -0.55 8.43 8.91 1xauA1 GLY 91 HA2 -0.02 -0.04 0.33 -0.51 4.01 3.76 1xauA1 GLY 91 HA3 -0.08 0.25 0.78 -0.51 4.01 4.44 1xauA1 SER 92 H -0.17 0.21 0.26 -0.55 8.46 8.21 1xauA1 SER 92 HA 0.20 0.26 0.97 -0.75 4.49 5.17 1xauA1 SER 92 HB2 -0.22 -0.08 0.15 -0.04 3.95 3.75 1xauA1 SER 92 HB3 0.26 0.02 -0.01 -0.04 3.93 4.16 1xauA1 TYR 93 H 0.52 0.65 0.44 -0.55 8.29 9.35 1xauA1 TYR 93 HA 0.61 0.30 1.11 -0.75 4.56 5.82 1xauA1 TYR 93 HB2 0.30 -0.03 0.11 -0.04 3.06 3.40 1xauA1 TYR 93 HB3 0.43 0.00 0.07 -0.04 2.98 3.44 1xauA1 TYR 93 HD2 0.18 0.05 -0.09 -0.04 7.15 7.25 1xauA1 TYR 93 HE2 0.11 0.05 -0.15 -0.04 6.85 6.81 1xauA1 SER 94 H 0.48 0.58 0.38 -0.55 8.46 9.35 1xauA1 SER 94 HA 0.09 0.20 0.61 -0.75 4.49 4.63 1xauA1 SER 94 HB2 -0.41 0.07 -0.01 -0.04 3.95 3.55 1xauA1 SER 94 HB3 -0.67 -0.01 -0.26 -0.04 3.93 2.96 1xauA1 CYS 95 H -0.27 0.20 0.18 -0.55 8.50 8.06 1xauA1 CYS 95 HA -0.45 0.33 1.05 -0.75 4.58 4.76 1xauA1 CYS 95 HB2 -0.66 0.04 -0.01 -0.04 2.97 2.30 1xauA1 CYS 95 HB3 -1.75 -0.01 -0.14 -0.04 2.97 1.04 1xauA1 SER 96 H -0.24 0.52 0.37 -0.55 8.46 8.56 1xauA1 SER 96 HA -0.17 0.24 0.79 -0.75 4.49 4.60 1xauA1 SER 96 HB2 -0.09 0.02 0.09 -0.04 3.95 3.92 1xauA1 SER 96 HB3 -0.16 -0.02 -0.04 -0.04 3.93 3.67 1xauA1 THR 97 H -0.08 0.60 0.38 -0.55 8.28 8.63 1xauA1 THR 97 HA -0.06 0.19 0.75 -0.75 4.39 4.52 1xauA1 THR 97 HB -0.13 0.01 -0.30 -0.04 4.32 3.86 1xauA1 THR 97 HG23 -0.06 -0.01 -0.18 -0.04 1.22 0.92 1xauA1 ASN 98 H 0.02 0.31 0.13 -0.55 8.53 8.45 1xauA1 ASN 98 HA 0.02 0.20 0.70 -0.75 4.76 4.93 1xauA1 ASN 98 HB2 0.02 -0.02 0.19 -0.04 2.88 3.04 1xauA1 ASN 98 HB3 0.01 0.05 -0.02 -0.04 2.79 2.79 1xauA1 ASN 98 HD21 0.01 -0.00 -0.05 -0.04 7.03 6.94 1xauA1 ASN 98 HD22 0.01 0.01 -0.00 -0.04 7.74 7.71 1xauA1 PHE 99 H 0.12 0.57 0.06 -0.55 8.34 8.53 1xauA1 PHE 99 HA -0.03 0.17 0.93 -0.75 4.62 4.93 1xauA1 PHE 99 HB2 -0.04 -0.02 -0.20 -0.04 3.15 2.84 1xauA1 PHE 99 HB3 -0.03 0.00 0.03 -0.04 3.06 3.02 1xauA1 PHE 99 HD2 -0.03 -0.00 -0.00 -0.04 7.28 7.20 1xauA1 PHE 99 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.22 1xauA1 PHE 99 HZ 0.02 -0.07 -0.04 -0.04 7.32 7.19 1xauA1 ASN 100 H -0.47 0.16 0.11 -0.55 8.53 7.78 1xauA1 ASN 100 HA -0.29 0.04 0.34 -0.75 4.76 4.09 1xauA1 ASN 100 HB2 -0.30 -0.03 -0.03 -0.04 2.88 2.48 1xauA1 ASN 100 HB3 -0.07 0.59 0.68 -0.04 2.79 3.95 1xauA1 ASN 100 HD21 -0.02 0.03 0.07 -0.04 7.03 7.07 1xauA1 ASN 100 HD22 0.00 0.07 0.10 -0.04 7.74 7.87 1xauA1 SER 101 H -0.06 0.12 0.15 -0.55 8.46 8.14 1xauA1 SER 101 HA -0.04 0.27 0.93 -0.75 4.49 4.90 1xauA1 SER 101 HB2 -0.03 -0.00 0.09 -0.04 3.95 3.97 1xauA1 SER 101 HB3 -0.02 0.01 0.16 -0.04 3.93 4.04 1xauA1 GLN 102 H -0.00 0.28 -0.13 -0.55 8.47 8.08 1xauA1 GLN 102 HA -0.00 0.27 1.10 -0.75 4.36 4.97 1xauA1 GLN 102 HB2 0.00 0.05 0.11 -0.04 2.15 2.27 1xauA1 GLN 102 HB3 -0.00 0.02 -0.05 -0.04 2.02 1.95 1xauA1 GLN 102 HG2 0.02 0.05 -0.18 -0.04 2.40 2.25 1xauA1 GLN 102 HG3 0.01 0.02 -0.03 -0.04 2.39 2.34 1xauA1 GLN 102 HE21 -0.02 -0.20 0.05 -0.04 6.97 6.77 1xauA1 GLN 102 HE22 -0.00 0.12 -0.12 -0.04 7.69 7.65 1xauA1 VAL 103 H -0.00 0.16 0.19 -0.55 8.24 8.03 1xauA1 VAL 103 HA -0.00 0.21 0.83 -0.75 4.13 4.41 1xauA1 VAL 103 HB -0.02 -0.03 0.13 -0.04 2.12 2.17 1xauA1 VAL 103 HG13 -0.03 -0.00 -0.17 -0.04 0.97 0.72 1xauA1 VAL 103 HG23 -0.00 -0.00 -0.02 -0.04 0.95 0.88 1xauA1 ILE 104 H -0.03 0.77 0.45 -0.55 8.25 8.89 1xauA1 ILE 104 HA -0.04 0.18 1.04 -0.75 4.18 4.60 1xauA1 ILE 104 HB -0.04 -0.06 0.08 -0.04 1.89 1.84 1xauA1 ILE 104 HG12 0.00 0.05 -0.07 -0.04 1.49 1.43 1xauA1 ILE 104 HG13 0.03 -0.04 -0.38 -0.04 1.21 0.78 1xauA1 ILE 104 HG23 -0.06 0.02 -0.07 -0.04 0.93 0.78 1xauA1 ILE 104 HD13 0.06 0.02 -0.06 -0.04 0.88 0.85 1xauA1 ASN 105 H -0.10 0.19 0.20 -0.55 8.53 8.27 1xauA1 ASN 105 HA -0.17 0.24 1.08 -0.75 4.76 5.16 1xauA1 ASN 105 HB2 -0.15 -0.02 0.03 -0.04 2.88 2.69 1xauA1 ASN 105 HB3 -0.24 0.07 0.12 -0.04 2.79 2.70 1xauA1 ASN 105 HD21 -0.07 -0.02 -0.16 -0.04 7.03 6.75 1xauA1 ASN 105 HD22 -0.08 0.02 -0.12 -0.04 7.74 7.51 1xauA1 SER 106 H -0.26 0.23 0.28 -0.55 8.46 8.16 1xauA1 SER 106 HA -0.23 0.30 1.16 -0.75 4.49 4.97 1xauA1 SER 106 HB2 -0.10 -0.08 0.17 -0.04 3.95 3.89 1xauA1 SER 106 HB3 -0.18 -0.05 -0.00 -0.04 3.93 3.67 1xauA1 HIS 107 H -0.13 0.19 0.18 -0.55 8.41 8.11 1xauA1 HIS 107 HA -0.04 0.05 0.56 -0.75 4.63 4.45 1xauA1 HIS 107 HB2 0.01 0.20 -0.13 -0.04 3.26 3.30 1xauA1 HIS 107 HB3 0.03 -0.05 0.04 -0.04 3.20 3.17 1xauA1 HIS 107 HD2 -0.00 0.16 0.07 -0.04 6.97 7.16 1xauA1 HIS 107 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.72 1xauA1 SER 108 H 0.18 0.02 0.19 -0.55 8.46 8.30 1xauA1 SER 108 HA 0.16 0.36 0.83 -0.75 4.49 5.08 1xauA1 SER 108 HB2 0.48 0.00 0.01 -0.04 3.95 4.40 1xauA1 SER 108 HB3 0.39 -0.03 -0.02 -0.04 3.93 4.23 1xauA1 VAL 109 H 0.34 0.56 0.39 -0.55 8.24 8.98 1xauA1 VAL 109 HA 0.18 0.33 0.82 -0.75 4.13 4.70 1xauA1 VAL 109 HB 0.22 0.02 0.01 -0.04 2.12 2.32 1xauA1 VAL 109 HG13 0.33 -0.01 0.01 -0.04 0.97 1.26 1xauA1 VAL 109 HG23 0.24 -0.02 -0.26 -0.04 0.95 0.87 1xauA1 THR 110 H 0.13 0.57 0.29 -0.55 8.28 8.71 1xauA1 THR 110 HA 0.18 0.18 0.94 -0.75 4.39 4.94 1xauA1 THR 110 HB 0.05 -0.02 0.22 -0.04 4.32 4.52 1xauA1 THR 110 HG23 0.03 -0.01 -0.18 -0.04 1.22 1.02 1xauA1 ILE 111 H 0.19 0.83 0.43 -0.55 8.25 9.15 1xauA1 ILE 111 HA 0.03 0.31 1.00 -0.75 4.18 4.77 1xauA1 ILE 111 HB 0.04 0.08 0.07 -0.04 1.89 2.04 1xauA1 ILE 111 HG12 0.19 0.05 -0.18 -0.04 1.49 1.51 1xauA1 ILE 111 HG13 -0.13 -0.02 -0.16 -0.04 1.21 0.86 1xauA1 ILE 111 HG23 -0.48 -0.03 -0.33 -0.04 0.93 0.05 1xauA1 ILE 111 HD13 0.22 0.02 -0.27 -0.04 0.88 0.81 1xauA1 HIS 112 H -0.06 0.59 0.41 -0.55 8.41 8.80 1xauA1 HIS 112 HA -0.11 0.14 0.96 -0.75 4.63 4.86 1xauA1 HIS 112 HB2 -0.09 0.02 -0.04 -0.04 3.26 3.11 1xauA1 HIS 112 HB3 -0.15 -0.00 0.14 -0.04 3.20 3.14 1xauA1 HIS 112 HD2 -0.20 -0.03 -0.09 -0.04 6.97 6.61 1xauA1 HIS 112 HE1 -0.09 0.01 -0.04 -0.04 7.75 7.58 1xauA1 VAL 113 H -0.34 0.22 0.13 -0.55 8.24 7.70 1xauA1 VAL 113 HA -0.54 0.16 0.74 -0.75 4.13 3.73 1xauA1 VAL 113 HB -0.23 0.03 0.10 -0.04 2.12 1.98 1xauA1 VAL 113 HG13 -0.23 -0.02 -0.54 -0.04 0.97 0.14 1xauA1 VAL 113 HG23 -0.35 0.02 -0.35 -0.04 0.95 0.23 1xauA1 ARG 114 H -0.63 0.74 0.28 -0.55 8.46 8.30 1xauA1 ARG 114 HA -0.28 0.20 0.59 -0.75 4.34 4.09 1xauA1 ARG 114 HB2 -1.26 0.01 0.15 -0.04 1.90 0.75 1xauA1 ARG 114 HB3 -0.32 0.01 0.08 -0.04 1.80 1.53 1xauA1 ARG 114 HG2 -0.38 0.01 -0.09 -0.04 1.67 1.17 1xauA1 ARG 114 HG3 -0.83 0.02 -0.10 -0.04 1.67 0.73 1xauA1 ARG 114 HD2 -1.11 -0.02 -0.02 -0.04 3.22 2.03 1xauA1 ARG 114 HD3 -0.43 -0.01 -0.04 -0.04 3.22 2.70