============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 10 0.840 2.067 8.445 -6.317 -99.200 -91.000 TRP 13 1.040 6.698 8.748 -1.129 -99.200 -91.000 TRP6 13 1.020 5.563 7.000 -2.286 -99.200 -91.000 TRP 18 1.040 17.390 11.905 7.056 -99.200 -91.000 TRP6 18 1.020 17.700 13.253 9.011 -99.200 -91.000 HIS 25 0.900 11.597 4.874 1.818 -99.200 -91.000 TYR 34 0.840 -2.912 5.970 -7.597 -99.200 -91.000 TYR 39 0.840 -2.872 -0.107 -3.990 -99.200 -91.000 TRP 43 1.040 11.023 -5.072 -2.865 -99.200 -91.000 TRP6 43 1.020 9.592 -6.851 -3.562 -99.200 -91.000 TYR 44 0.840 13.671 1.988 -0.243 -99.200 -91.000 TRP 55 1.040 3.614 0.162 -4.531 -99.200 -91.000 TRP6 55 1.020 3.489 1.127 -2.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiwA9 MET 1 HA -0.04 -0.10 0.19 -0.75 4.52 3.81 1aiwA9 MET 1 HB2 -0.04 -0.03 0.02 -0.04 2.15 2.06 1aiwA9 MET 1 HB3 -0.04 0.01 0.04 -0.04 2.03 2.00 1aiwA9 MET 1 HG2 -0.03 -0.01 0.01 -0.04 2.63 2.56 1aiwA9 MET 1 HG3 -0.03 0.03 -0.18 -0.04 2.56 2.34 1aiwA9 MET 1 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.02 1aiwA9 GLY 2 H -0.04 0.09 0.06 -0.55 8.43 7.99 1aiwA9 GLY 2 HA2 -0.04 -0.06 0.17 -0.51 4.01 3.57 1aiwA9 GLY 2 HA3 -0.03 0.19 0.36 -0.51 4.01 4.01 1aiwA9 ASP 3 H -0.05 0.06 -0.22 -0.55 8.40 7.64 1aiwA9 ASP 3 HA -0.07 0.19 0.27 -0.75 4.63 4.26 1aiwA9 ASP 3 HB2 -0.12 -0.17 0.07 -0.04 2.71 2.44 1aiwA9 ASP 3 HB3 -0.08 0.12 0.03 -0.04 2.70 2.73 1aiwA9 CYS 4 H -0.04 -0.03 -0.30 -0.55 8.50 7.58 1aiwA9 CYS 4 HA -0.04 0.19 0.58 -0.75 4.58 4.55 1aiwA9 CYS 4 HB2 -0.02 0.05 -0.09 -0.04 2.97 2.87 1aiwA9 CYS 4 HB3 -0.03 -0.25 0.01 -0.04 2.97 2.66 1aiwA9 ALA 5 H -0.03 -0.11 -0.31 -0.55 8.40 7.40 1aiwA9 ALA 5 HA -0.03 0.22 0.31 -0.75 4.34 4.09 1aiwA9 ALA 5 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 1aiwA9 ASN 6 H -0.02 -0.03 0.09 -0.55 8.53 8.03 1aiwA9 ASN 6 HA -0.02 0.15 0.66 -0.75 4.76 4.79 1aiwA9 ASN 6 HB2 -0.02 0.03 0.13 -0.04 2.88 2.98 1aiwA9 ASN 6 HB3 -0.02 0.09 -0.20 -0.04 2.79 2.62 1aiwA9 ASN 6 HD21 -0.01 0.03 -0.08 -0.04 7.03 6.92 1aiwA9 ASN 6 HD22 -0.02 -0.02 -0.16 -0.04 7.74 7.50 1aiwA9 ALA 7 H -0.02 -0.16 0.06 -0.55 8.40 7.73 1aiwA9 ALA 7 HA -0.01 0.20 0.51 -0.75 4.34 4.28 1aiwA9 ALA 7 HB3 -0.01 -0.00 0.02 -0.04 1.41 1.38 1aiwA9 ASN 8 H 0.00 0.14 0.10 -0.55 8.53 8.22 1aiwA9 ASN 8 HA -0.03 0.10 0.42 -0.75 4.76 4.50 1aiwA9 ASN 8 HB2 0.03 -0.09 0.21 -0.04 2.88 2.99 1aiwA9 ASN 8 HB3 0.02 0.17 0.05 -0.04 2.79 2.99 1aiwA9 ASN 8 HD21 0.03 -0.05 -0.04 -0.04 7.03 6.93 1aiwA9 ASN 8 HD22 0.03 0.63 -0.00 -0.04 7.74 8.35 1aiwA9 VAL 9 H -0.07 0.24 0.30 -0.55 8.24 8.16 1aiwA9 VAL 9 HA -0.01 0.17 0.77 -0.75 4.13 4.30 1aiwA9 VAL 9 HB -0.04 -0.11 -0.00 -0.04 2.12 1.93 1aiwA9 VAL 9 HG13 -0.08 0.01 0.07 -0.04 0.97 0.93 1aiwA9 VAL 9 HG23 -0.01 0.04 -0.05 -0.04 0.95 0.89 1aiwA9 TYR 10 H 0.04 0.52 0.25 -0.55 8.29 8.56 1aiwA9 TYR 10 HA -0.75 -0.04 0.33 -0.75 4.56 3.34 1aiwA9 TYR 10 HB2 -0.41 0.02 0.05 -0.04 3.06 2.67 1aiwA9 TYR 10 HB3 -0.15 0.01 0.20 -0.04 2.98 2.99 1aiwA9 TYR 10 HD2 -0.47 -0.03 -0.07 -0.04 7.15 6.54 1aiwA9 TYR 10 HE2 0.05 0.05 -0.09 -0.04 6.85 6.82 1aiwA9 PRO 11 HA -1.71 0.00 0.23 -0.51 4.44 2.45 1aiwA9 PRO 11 HB2 -0.54 0.03 0.16 -0.04 2.28 1.89 1aiwA9 PRO 11 HB3 -0.56 0.04 0.05 -0.04 2.02 1.51 1aiwA9 PRO 11 HG2 -0.35 0.03 0.00 -0.04 2.03 1.67 1aiwA9 PRO 11 HG3 -0.38 0.02 0.05 -0.04 2.03 1.69 1aiwA9 PRO 11 HD2 -0.46 0.10 0.31 -0.04 3.68 3.59 1aiwA9 PRO 11 HD3 -0.93 0.09 0.06 -0.04 3.65 2.83 1aiwA9 ASN 12 H -0.42 0.77 0.10 -0.55 8.53 8.43 1aiwA9 ASN 12 HA -0.19 0.09 0.56 -0.75 4.76 4.47 1aiwA9 ASN 12 HB2 -0.13 -0.13 0.18 -0.04 2.88 2.76 1aiwA9 ASN 12 HB3 -0.08 0.00 0.14 -0.04 2.79 2.81 1aiwA9 ASN 12 HD21 -0.11 -0.02 0.03 -0.04 7.03 6.88 1aiwA9 ASN 12 HD22 -0.09 -0.17 0.12 -0.04 7.74 7.55 1aiwA9 TRP 13 H -0.27 0.58 -0.17 -0.55 7.97 7.56 1aiwA9 TRP 13 HA 0.05 -0.01 0.18 -0.75 4.62 4.09 1aiwA9 TRP 13 HB2 0.02 -0.03 -0.01 -0.04 3.23 3.17 1aiwA9 TRP 13 HB3 -0.03 0.12 0.03 -0.04 3.23 3.30 1aiwA9 TRP 13 HD1 0.05 0.07 -0.39 -0.04 7.22 6.91 1aiwA9 TRP 13 HE1 0.09 0.04 -0.06 -0.04 10.20 10.24 1aiwA9 TRP 13 HE3 0.18 -0.01 -0.23 -0.04 7.59 7.49 1aiwA9 TRP 13 HZ2 0.33 0.18 -0.03 -0.04 7.44 7.87 1aiwA9 TRP 13 HZ3 0.50 -0.01 -0.19 -0.04 7.13 7.40 1aiwA9 TRP 13 HH2 0.28 0.19 -0.41 -0.04 7.19 7.20 1aiwA9 VAL 14 H 0.24 0.10 0.15 -0.55 8.24 8.19 1aiwA9 VAL 14 HA 0.09 0.14 0.60 -0.75 4.13 4.20 1aiwA9 VAL 14 HB 0.02 -0.06 0.15 -0.04 2.12 2.20 1aiwA9 VAL 14 HG13 0.04 -0.01 0.07 -0.04 0.97 1.03 1aiwA9 VAL 14 HG23 0.11 -0.01 0.08 -0.04 0.95 1.08 1aiwA9 SER 15 H 0.02 0.36 0.16 -0.55 8.46 8.45 1aiwA9 SER 15 HA 0.10 0.18 0.57 -0.75 4.49 4.58 1aiwA9 SER 15 HB2 -0.21 -0.00 -0.08 -0.04 3.95 3.62 1aiwA9 SER 15 HB3 0.14 -0.10 0.08 -0.04 3.93 4.01 1aiwA9 LYS 16 H 0.21 0.07 0.13 -0.55 8.42 8.28 1aiwA9 LYS 16 HA 0.22 0.03 0.76 -0.75 4.32 4.57 1aiwA9 LYS 16 HB2 0.10 0.22 -0.45 -0.04 1.87 1.69 1aiwA9 LYS 16 HB3 0.23 -0.30 0.04 -0.04 1.79 1.72 1aiwA9 LYS 16 HG2 0.17 -0.04 -0.30 -0.04 1.46 1.24 1aiwA9 LYS 16 HG3 0.10 0.16 -0.04 -0.04 1.46 1.64 1aiwA9 LYS 16 HD2 -0.11 0.06 -0.15 -0.04 1.69 1.46 1aiwA9 LYS 16 HD3 -0.02 -0.16 -0.08 -0.04 1.68 1.38 1aiwA9 LYS 16 HE2 0.15 -0.03 -0.06 -0.04 2.99 3.01 1aiwA9 LYS 16 HE3 0.04 0.09 -0.03 -0.04 2.99 3.05 1aiwA9 ASP 17 H 0.28 0.03 0.08 -0.55 8.40 8.24 1aiwA9 ASP 17 HA 0.17 0.07 0.30 -0.75 4.63 4.42 1aiwA9 ASP 17 HB2 0.15 0.04 -0.28 -0.04 2.71 2.58 1aiwA9 ASP 17 HB3 0.13 -0.00 -0.10 -0.04 2.70 2.69 1aiwA9 TRP 18 H 0.46 0.09 0.04 -0.55 7.97 8.01 1aiwA9 TRP 18 HA 0.04 0.15 0.40 -0.75 4.62 4.45 1aiwA9 TRP 18 HB2 0.05 -0.04 0.05 -0.04 3.23 3.25 1aiwA9 TRP 18 HB3 0.04 -0.23 -0.19 -0.04 3.23 2.82 1aiwA9 TRP 18 HD1 0.03 0.00 -0.05 -0.04 7.22 7.16 1aiwA9 TRP 18 HE1 0.02 0.03 -0.03 -0.04 10.20 10.18 1aiwA9 TRP 18 HE3 0.03 -0.18 -0.36 -0.04 7.59 7.03 1aiwA9 TRP 18 HZ2 0.02 -0.00 -0.02 -0.04 7.44 7.40 1aiwA9 TRP 18 HZ3 0.02 0.04 -0.08 -0.04 7.13 7.07 1aiwA9 TRP 18 HH2 0.02 0.00 -0.02 -0.04 7.19 7.15 1aiwA9 ALA 19 H 0.39 0.19 0.03 -0.55 8.40 8.47 1aiwA9 ALA 19 HA 0.18 0.19 0.70 -0.75 4.34 4.65 1aiwA9 ALA 19 HB3 0.11 0.03 0.12 -0.04 1.41 1.63 1aiwA9 GLY 20 H 0.35 -0.07 -0.29 -0.55 8.43 7.88 1aiwA9 GLY 20 HA2 0.06 0.09 0.25 -0.51 4.01 3.90 1aiwA9 GLY 20 HA3 0.20 0.14 0.62 -0.51 4.01 4.47 1aiwA9 GLY 21 H -0.02 0.15 0.07 -0.55 8.43 8.09 1aiwA9 GLY 21 HA2 -0.86 0.20 0.74 -0.51 4.01 3.57 1aiwA9 GLY 21 HA3 -0.79 -0.04 0.22 -0.51 4.01 2.89 1aiwA9 GLN 22 H -0.26 0.11 0.08 -0.55 8.47 7.86 1aiwA9 GLN 22 HA -0.05 0.10 0.38 -0.75 4.36 4.04 1aiwA9 GLN 22 HB2 -0.06 -0.06 0.13 -0.04 2.15 2.12 1aiwA9 GLN 22 HB3 -0.01 0.13 0.01 -0.04 2.02 2.11 1aiwA9 GLN 22 HG2 -0.06 0.05 0.03 -0.04 2.40 2.38 1aiwA9 GLN 22 HG3 -0.12 -0.07 0.06 -0.04 2.39 2.21 1aiwA9 GLN 22 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.90 1aiwA9 GLN 22 HE22 -0.02 0.06 0.01 -0.04 7.69 7.70 1aiwA9 PRO 23 HA 0.16 -0.11 -0.18 -0.51 4.44 3.80 1aiwA9 PRO 23 HB2 0.27 -0.00 -0.02 -0.04 2.28 2.48 1aiwA9 PRO 23 HB3 0.24 0.01 -0.22 -0.04 2.02 2.01 1aiwA9 PRO 23 HG2 0.06 0.04 0.02 -0.04 2.03 2.12 1aiwA9 PRO 23 HG3 0.08 0.06 -0.04 -0.04 2.03 2.08 1aiwA9 PRO 23 HD2 0.04 0.07 0.15 -0.04 3.68 3.91 1aiwA9 PRO 23 HD3 0.01 0.10 0.21 -0.04 3.65 3.93 1aiwA9 THR 24 H 0.19 0.44 0.59 -0.55 8.28 8.95 1aiwA9 THR 24 HA 0.33 0.11 0.65 -0.75 4.39 4.72 1aiwA9 THR 24 HB 0.11 0.06 -0.22 -0.04 4.32 4.23 1aiwA9 THR 24 HG23 0.02 -0.00 0.03 -0.04 1.22 1.23 1aiwA9 HIS 25 H -0.18 0.51 0.42 -0.55 8.41 8.62 1aiwA9 HIS 25 HA -1.83 0.09 0.61 -0.75 4.63 2.74 1aiwA9 HIS 25 HB2 -0.76 -0.02 -0.11 -0.04 3.26 2.33 1aiwA9 HIS 25 HB3 -0.45 0.14 -0.48 -0.04 3.20 2.36 1aiwA9 HIS 25 HD2 -1.72 -0.00 -0.37 -0.04 6.97 4.84 1aiwA9 HIS 25 HE1 -0.07 -0.14 -0.56 -0.04 7.75 6.94 1aiwA9 ASN 26 H -0.75 0.85 0.34 -0.55 8.53 8.42 1aiwA9 ASN 26 HA -0.32 0.01 0.85 -0.75 4.76 4.55 1aiwA9 ASN 26 HB2 0.47 -0.04 -0.08 -0.04 2.88 3.18 1aiwA9 ASN 26 HB3 -0.25 0.03 0.07 -0.04 2.79 2.60 1aiwA9 ASN 26 HD21 0.31 0.31 -0.66 -0.04 7.03 6.94 1aiwA9 ASN 26 HD22 0.53 -0.05 -0.35 -0.04 7.74 7.83 1aiwA9 GLU 27 H -0.38 0.14 0.10 -0.55 8.60 7.91 1aiwA9 GLU 27 HA -0.22 0.16 0.80 -0.75 4.29 4.28 1aiwA9 GLU 27 HB2 -0.19 -0.06 0.02 -0.04 2.09 1.82 1aiwA9 GLU 27 HB3 -0.04 0.12 -0.06 -0.04 1.99 1.97 1aiwA9 GLU 27 HG2 0.12 0.08 0.15 -0.04 2.34 2.65 1aiwA9 GLU 27 HG3 0.06 -0.05 0.05 -0.04 2.34 2.36 1aiwA9 ALA 28 H 0.01 0.59 0.14 -0.55 8.40 8.59 1aiwA9 ALA 28 HA -0.05 -0.03 -0.20 -0.75 4.34 3.30 1aiwA9 ALA 28 HB3 0.07 0.01 0.02 -0.04 1.41 1.48 1aiwA9 GLY 29 H -0.01 0.67 0.18 -0.55 8.43 8.73 1aiwA9 GLY 29 HA2 0.04 -0.00 0.34 -0.51 4.01 3.88 1aiwA9 GLY 29 HA3 0.03 0.07 0.49 -0.51 4.01 4.08 1aiwA9 GLN 30 H -0.01 0.65 -0.20 -0.55 8.47 8.37 1aiwA9 GLN 30 HA 0.05 0.08 0.66 -0.75 4.36 4.39 1aiwA9 GLN 30 HB2 0.00 -0.11 0.10 -0.04 2.15 2.10 1aiwA9 GLN 30 HB3 0.05 0.01 0.11 -0.04 2.02 2.14 1aiwA9 GLN 30 HG2 -0.03 0.21 -0.07 -0.04 2.40 2.48 1aiwA9 GLN 30 HG3 -0.05 -0.16 0.04 -0.04 2.39 2.18 1aiwA9 GLN 30 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1aiwA9 GLN 30 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 1aiwA9 SER 31 H 0.09 0.11 0.24 -0.55 8.46 8.35 1aiwA9 SER 31 HA 0.20 0.22 0.95 -0.75 4.49 5.10 1aiwA9 SER 31 HB2 0.07 -0.07 0.07 -0.04 3.95 3.98 1aiwA9 SER 31 HB3 0.08 0.06 0.11 -0.04 3.93 4.14 1aiwA9 ILE 32 H 0.16 0.73 0.37 -0.55 8.25 8.96 1aiwA9 ILE 32 HA 0.09 0.14 0.56 -0.75 4.18 4.21 1aiwA9 ILE 32 HB 0.32 -0.01 -0.43 -0.04 1.89 1.72 1aiwA9 ILE 32 HG12 0.01 0.03 -0.07 -0.04 1.49 1.43 1aiwA9 ILE 32 HG13 0.09 0.10 -0.08 -0.04 1.21 1.28 1aiwA9 ILE 32 HG23 -0.07 -0.01 -0.31 -0.04 0.93 0.49 1aiwA9 ILE 32 HD13 0.12 -0.05 -0.33 -0.04 0.88 0.59 1aiwA9 VAL 33 H 0.03 0.68 0.35 -0.55 8.24 8.74 1aiwA9 VAL 33 HA 0.06 0.28 1.02 -0.75 4.13 4.73 1aiwA9 VAL 33 HB 0.00 -0.11 -0.15 -0.04 2.12 1.82 1aiwA9 VAL 33 HG13 -0.03 -0.03 -0.39 -0.04 0.97 0.49 1aiwA9 VAL 33 HG23 -0.00 0.00 -0.23 -0.04 0.95 0.68 1aiwA9 TYR 34 H 0.15 0.88 0.07 -0.55 8.29 8.84 1aiwA9 TYR 34 HA -0.01 -0.03 0.47 -0.75 4.56 4.24 1aiwA9 TYR 34 HB2 -0.17 -0.00 0.02 -0.04 3.06 2.86 1aiwA9 TYR 34 HB3 -0.07 0.10 0.01 -0.04 2.98 2.98 1aiwA9 TYR 34 HD2 -0.01 0.05 -0.00 -0.04 7.15 7.15 1aiwA9 TYR 34 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 1aiwA9 LYS 35 H -0.43 0.11 0.06 -0.55 8.42 7.60 1aiwA9 LYS 35 HA -0.25 0.04 0.36 -0.75 4.32 3.71 1aiwA9 LYS 35 HB2 -0.41 0.07 0.06 -0.04 1.87 1.54 1aiwA9 LYS 35 HB3 -0.25 0.05 0.14 -0.04 1.79 1.68 1aiwA9 LYS 35 HG2 -1.42 -0.09 0.02 -0.04 1.46 -0.07 1aiwA9 LYS 35 HG3 -0.67 0.03 -0.01 -0.04 1.46 0.77 1aiwA9 LYS 35 HD2 -0.24 0.02 0.06 -0.04 1.69 1.49 1aiwA9 LYS 35 HD3 -0.27 0.02 0.03 -0.04 1.68 1.42 1aiwA9 LYS 35 HE2 -0.10 0.03 0.01 -0.04 2.99 2.89 1aiwA9 LYS 35 HE3 -0.13 -0.01 0.01 -0.04 2.99 2.82 1aiwA9 GLY 36 H -0.11 0.05 -0.18 -0.55 8.43 7.64 1aiwA9 GLY 36 HA2 -0.07 0.21 0.35 -0.51 4.01 3.98 1aiwA9 GLY 36 HA3 -0.08 0.09 0.40 -0.51 4.01 3.91 1aiwA9 ASN 37 H -0.08 0.67 -0.18 -0.55 8.53 8.39 1aiwA9 ASN 37 HA -0.20 0.05 0.59 -0.75 4.76 4.44 1aiwA9 ASN 37 HB2 -0.18 0.11 0.10 -0.04 2.88 2.87 1aiwA9 ASN 37 HB3 -0.82 -0.01 0.00 -0.04 2.79 1.91 1aiwA9 ASN 37 HD21 0.01 -0.04 0.04 -0.04 7.03 7.00 1aiwA9 ASN 37 HD22 0.15 -0.03 0.03 -0.04 7.74 7.85 1aiwA9 LEU 38 H -0.29 0.63 0.16 -0.55 8.37 8.33 1aiwA9 LEU 38 HA -0.09 0.16 0.71 -0.75 4.35 4.37 1aiwA9 LEU 38 HB2 -0.09 -0.01 -0.22 -0.04 1.64 1.28 1aiwA9 LEU 38 HB3 -0.13 -0.15 -0.21 -0.04 1.64 1.10 1aiwA9 LEU 38 HG -0.02 0.14 -0.21 -0.04 1.64 1.51 1aiwA9 LEU 38 HD13 -0.01 -0.00 -0.14 -0.04 0.93 0.74 1aiwA9 LEU 38 HD23 -0.03 -0.04 -0.28 -0.04 0.89 0.51 1aiwA9 TYR 39 H 0.07 0.78 0.40 -0.55 8.29 8.99 1aiwA9 TYR 39 HA 0.03 0.11 1.01 -0.75 4.56 4.96 1aiwA9 TYR 39 HB2 -0.37 -0.00 -0.11 -0.04 3.06 2.53 1aiwA9 TYR 39 HB3 -0.00 -0.06 -0.02 -0.04 2.98 2.86 1aiwA9 TYR 39 HD2 -0.11 -0.02 -0.32 -0.04 7.15 6.66 1aiwA9 TYR 39 HE2 -0.02 0.10 -0.08 -0.04 6.85 6.80 1aiwA9 THR 40 H 0.41 0.60 0.35 -0.55 8.28 9.09 1aiwA9 THR 40 HA 0.35 0.24 0.63 -0.75 4.39 4.86 1aiwA9 THR 40 HB 0.14 -0.00 -0.09 -0.04 4.32 4.33 1aiwA9 THR 40 HG23 0.08 0.06 -0.31 -0.04 1.22 1.01 1aiwA9 ALA 41 H 0.08 0.46 0.07 -0.55 8.40 8.46 1aiwA9 ALA 41 HA -0.44 0.32 0.77 -0.75 4.34 4.23 1aiwA9 ALA 41 HB3 -0.57 -0.02 -0.35 -0.04 1.41 0.44 1aiwA9 ASN 42 H -0.57 0.54 0.24 -0.55 8.53 8.19 1aiwA9 ASN 42 HA -0.00 0.12 0.56 -0.75 4.76 4.68 1aiwA9 ASN 42 HB2 -1.05 -0.07 0.08 -0.04 2.88 1.80 1aiwA9 ASN 42 HB3 0.16 0.01 -0.03 -0.04 2.79 2.90 1aiwA9 ASN 42 HD21 0.05 0.01 -0.17 -0.04 7.03 6.88 1aiwA9 ASN 42 HD22 0.13 -0.01 -0.07 -0.04 7.74 7.75 1aiwA9 TRP 43 H -0.48 0.02 0.01 -0.55 7.97 6.97 1aiwA9 TRP 43 HA -0.02 0.16 0.74 -0.75 4.62 4.75 1aiwA9 TRP 43 HB2 -0.00 0.03 0.06 -0.04 3.23 3.28 1aiwA9 TRP 43 HB3 -0.02 0.11 0.00 -0.04 3.23 3.28 1aiwA9 TRP 43 HD1 -0.02 0.03 0.12 -0.04 7.22 7.31 1aiwA9 TRP 43 HE1 -0.06 0.05 0.12 -0.04 10.20 10.27 1aiwA9 TRP 43 HE3 -0.03 0.09 -0.27 -0.04 7.59 7.35 1aiwA9 TRP 43 HZ2 -0.04 0.08 0.08 -0.04 7.44 7.51 1aiwA9 TRP 43 HZ3 -0.01 0.02 -0.06 -0.04 7.13 7.03 1aiwA9 TRP 43 HH2 -0.01 -0.02 -0.06 -0.04 7.19 7.05 1aiwA9 TYR 44 H -0.25 0.29 0.20 -0.55 8.29 7.98 1aiwA9 TYR 44 HA -0.11 0.20 0.75 -0.75 4.56 4.65 1aiwA9 TYR 44 HB2 0.11 0.02 -0.28 -0.04 3.06 2.88 1aiwA9 TYR 44 HB3 0.12 -0.00 0.03 -0.04 2.98 3.09 1aiwA9 TYR 44 HD2 -0.02 -0.01 -0.17 -0.04 7.15 6.90 1aiwA9 TYR 44 HE2 -0.22 0.01 -0.10 -0.04 6.85 6.50 1aiwA9 THR 45 H -0.50 0.62 0.28 -0.55 8.28 8.12 1aiwA9 THR 45 HA -0.18 0.07 0.42 -0.75 4.39 3.94 1aiwA9 THR 45 HB -0.67 0.19 0.03 -0.04 4.32 3.83 1aiwA9 THR 45 HG23 -1.75 -0.02 -0.30 -0.04 1.22 -0.89 1aiwA9 ALA 46 H -0.16 0.14 0.14 -0.55 8.40 7.97 1aiwA9 ALA 46 HA -1.34 0.09 0.62 -0.75 4.34 2.96 1aiwA9 ALA 46 HB3 -0.26 0.04 0.16 -0.04 1.41 1.31 1aiwA9 SER 47 H 0.10 -0.04 0.02 -0.55 8.46 7.99 1aiwA9 SER 47 HA 0.16 0.15 0.62 -0.75 4.49 4.67 1aiwA9 SER 47 HB2 0.07 -0.02 0.06 -0.04 3.95 4.01 1aiwA9 SER 47 HB3 0.23 -0.01 -0.09 -0.04 3.93 4.02 1aiwA9 VAL 48 H -0.12 0.11 0.07 -0.55 8.24 7.74 1aiwA9 VAL 48 HA -1.21 0.11 0.25 -0.75 4.13 2.53 1aiwA9 VAL 48 HB -0.38 -0.07 0.08 -0.04 2.12 1.71 1aiwA9 VAL 48 HG13 -1.14 0.04 -0.13 -0.04 0.97 -0.31 1aiwA9 VAL 48 HG23 -0.34 0.01 0.04 -0.04 0.95 0.62 1aiwA9 PRO 49 HA -3.20 -0.04 0.27 -0.51 4.44 0.97 1aiwA9 PRO 49 HB2 -0.77 0.04 -0.09 -0.04 2.28 1.41 1aiwA9 PRO 49 HB3 -1.39 -0.00 -0.15 -0.04 2.02 0.43 1aiwA9 PRO 49 HG2 -0.40 0.04 -0.11 -0.04 2.03 1.51 1aiwA9 PRO 49 HG3 -0.94 0.05 -0.10 -0.04 2.03 1.00 1aiwA9 PRO 49 HD2 -1.16 0.06 0.12 -0.04 3.68 2.65 1aiwA9 PRO 49 HD3 -0.66 0.26 0.09 -0.04 3.65 3.30 1aiwA9 GLY 50 H -1.09 0.10 0.02 -0.55 8.43 6.91 1aiwA9 GLY 50 HA2 -0.38 -0.03 0.23 -0.51 4.01 3.32 1aiwA9 GLY 50 HA3 -0.63 0.22 0.66 -0.51 4.01 3.75 1aiwA9 SER 51 H -0.34 0.70 -0.23 -0.55 8.46 8.06 1aiwA9 SER 51 HA -0.04 0.07 0.39 -0.75 4.49 4.16 1aiwA9 SER 51 HB2 -0.15 0.00 0.02 -0.04 3.95 3.78 1aiwA9 SER 51 HB3 -0.06 0.05 0.10 -0.04 3.93 3.97 1aiwA9 ASP 52 H 0.04 0.60 -0.01 -0.55 8.40 8.48 1aiwA9 ASP 52 HA 0.06 0.10 0.30 -0.75 4.63 4.33 1aiwA9 ASP 52 HB2 0.04 0.09 -0.03 -0.04 2.71 2.77 1aiwA9 ASP 52 HB3 0.06 -0.02 0.16 -0.04 2.70 2.86 1aiwA9 SER 53 H 0.04 0.15 0.18 -0.55 8.46 8.28 1aiwA9 SER 53 HA 0.01 0.03 0.45 -0.75 4.49 4.23 1aiwA9 SER 53 HB2 0.03 0.19 -0.14 -0.04 3.95 3.99 1aiwA9 SER 53 HB3 -0.17 -0.01 0.02 -0.04 3.93 3.73 1aiwA9 SER 54 H -0.47 0.51 0.33 -0.55 8.46 8.29 1aiwA9 SER 54 HA -1.57 0.07 0.27 -0.75 4.49 2.51 1aiwA9 SER 54 HB2 -1.80 0.31 0.09 -0.04 3.95 2.51 1aiwA9 SER 54 HB3 -1.16 0.03 -0.14 -0.04 3.93 2.61 1aiwA9 TRP 55 H -0.11 0.46 0.12 -0.55 7.97 7.89 1aiwA9 TRP 55 HA -0.15 0.29 0.94 -0.75 4.62 4.94 1aiwA9 TRP 55 HB2 -0.18 0.07 -0.03 -0.04 3.23 3.05 1aiwA9 TRP 55 HB3 -0.15 -0.01 -0.05 -0.04 3.23 2.99 1aiwA9 TRP 55 HD1 -0.21 0.16 -0.40 -0.04 7.22 6.73 1aiwA9 TRP 55 HE1 -0.15 0.16 -0.56 -0.04 10.20 9.61 1aiwA9 TRP 55 HE3 -0.02 0.12 -0.31 -0.04 7.59 7.35 1aiwA9 TRP 55 HZ2 0.23 0.08 -0.25 -0.04 7.44 7.45 1aiwA9 TRP 55 HZ3 0.06 0.05 -0.37 -0.04 7.13 6.82 1aiwA9 TRP 55 HH2 0.25 -0.01 -0.21 -0.04 7.19 7.18 1aiwA9 THR 56 H 0.39 0.49 0.26 -0.55 8.28 8.87 1aiwA9 THR 56 HA 0.16 0.05 0.66 -0.75 4.39 4.51 1aiwA9 THR 56 HB 0.11 0.08 -0.05 -0.04 4.32 4.42 1aiwA9 THR 56 HG23 0.08 0.02 -0.13 -0.04 1.22 1.15 1aiwA9 GLN 57 H 0.16 0.14 0.15 -0.55 8.47 8.37 1aiwA9 GLN 57 HA -0.03 0.10 0.81 -0.75 4.36 4.49 1aiwA9 GLN 57 HB2 0.09 -0.03 0.11 -0.04 2.15 2.28 1aiwA9 GLN 57 HB3 0.00 -0.00 0.11 -0.04 2.02 2.09 1aiwA9 GLN 57 HG2 -0.20 -0.09 0.07 -0.04 2.40 2.14 1aiwA9 GLN 57 HG3 -0.70 0.11 0.11 -0.04 2.39 1.87 1aiwA9 GLN 57 HE21 -0.13 -0.05 0.00 -0.04 6.97 6.76 1aiwA9 GLN 57 HE22 -0.23 0.48 0.15 -0.04 7.69 8.05 1aiwA9 VAL 58 H -0.10 0.62 0.37 -0.55 8.24 8.57 1aiwA9 VAL 58 HA 0.00 0.15 0.79 -0.75 4.13 4.31 1aiwA9 VAL 58 HB 0.00 -0.02 -0.07 -0.04 2.12 1.99 1aiwA9 VAL 58 HG13 0.04 0.00 -0.12 -0.04 0.97 0.86 1aiwA9 VAL 58 HG23 0.04 0.00 -0.35 -0.04 0.95 0.60 1aiwA9 GLY 59 H -0.16 0.40 0.29 -0.55 8.43 8.42 1aiwA9 GLY 59 HA2 -0.07 0.07 0.31 -0.51 4.01 3.81 1aiwA9 GLY 59 HA3 -0.06 0.09 0.53 -0.51 4.01 4.06 1aiwA9 SER 60 H -0.07 0.32 0.20 -0.55 8.46 8.37 1aiwA9 SER 60 HA -0.12 0.07 0.75 -0.75 4.49 4.44 1aiwA9 SER 60 HB2 -0.08 -0.05 -0.13 -0.04 3.95 3.65 1aiwA9 SER 60 HB3 -0.06 -0.03 -0.02 -0.04 3.93 3.78 1aiwA9 CYS 61 H -0.07 0.73 0.20 -0.55 8.50 8.81 1aiwA9 CYS 61 HA -0.04 -0.01 0.68 -0.75 4.58 4.45 1aiwA9 CYS 61 HB2 -0.04 0.08 0.32 -0.04 2.97 3.28 1aiwA9 CYS 61 HB3 -0.03 0.11 0.08 -0.04 2.97 3.09 1aiwA9 ASN 62 H -0.03 0.19 0.07 -0.55 8.53 8.22 1aiwA9 ASN 62 HA -0.03 0.02 0.17 -0.75 4.76 4.18 1aiwA9 ASN 62 HB2 -0.03 0.19 -0.58 -0.04 2.88 2.42 1aiwA9 ASN 62 HB3 -0.03 0.02 0.09 -0.04 2.79 2.83 1aiwA9 ASN 62 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 1aiwA9 ASN 62 HD22 -0.02 -0.09 -0.07 -0.04 7.74 7.51