============================================================================= 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 1.919 8.171 -6.112 -99.200 -91.000 TRP 13 1.040 6.892 8.728 -1.033 -99.200 -91.000 TRP6 13 1.020 5.691 7.088 -2.292 -99.200 -91.000 TRP 18 1.040 18.185 12.168 5.919 -99.200 -91.000 TRP6 18 1.020 18.484 14.086 7.317 -99.200 -91.000 HIS 25 0.900 11.793 4.885 1.976 -99.200 -91.000 TYR 34 0.840 -2.804 6.074 -7.457 -99.200 -91.000 TYR 39 0.840 -3.121 -0.079 -4.136 -99.200 -91.000 TRP 43 1.040 10.599 -4.978 -2.630 -99.200 -91.000 TRP6 43 1.020 9.408 -7.033 -2.881 -99.200 -91.000 TYR 44 0.840 13.873 2.036 0.825 -99.200 -91.000 TRP 55 1.040 3.630 0.130 -4.568 -99.200 -91.000 TRP6 55 1.020 3.419 1.192 -2.444 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiwA15 MET 1 HA -0.02 -0.05 0.22 -0.75 4.52 3.92 1aiwA15 MET 1 HB2 -0.02 -0.06 0.09 -0.04 2.15 2.13 1aiwA15 MET 1 HB3 -0.02 0.05 0.20 -0.04 2.03 2.22 1aiwA15 MET 1 HG2 -0.02 -0.02 0.11 -0.04 2.63 2.66 1aiwA15 MET 1 HG3 -0.02 -0.01 -0.03 -0.04 2.56 2.46 1aiwA15 MET 1 HE3 -0.02 -0.01 0.02 -0.04 2.10 2.05 1aiwA15 GLY 2 H -0.02 0.37 0.07 -0.55 8.43 8.31 1aiwA15 GLY 2 HA2 -0.02 0.09 0.53 -0.51 4.01 4.11 1aiwA15 GLY 2 HA3 -0.02 0.03 0.17 -0.51 4.01 3.67 1aiwA15 ASP 3 H 0.00 0.21 0.06 -0.55 8.40 8.13 1aiwA15 ASP 3 HA -0.02 0.13 0.26 -0.75 4.63 4.25 1aiwA15 ASP 3 HB2 0.04 0.01 -0.05 -0.04 2.71 2.66 1aiwA15 ASP 3 HB3 -0.02 -0.27 -0.03 -0.04 2.70 2.33 1aiwA15 CYS 4 H 0.00 0.07 -0.40 -0.55 8.50 7.62 1aiwA15 CYS 4 HA -0.01 -0.00 0.45 -0.75 4.58 4.26 1aiwA15 CYS 4 HB2 0.00 0.02 -0.12 -0.04 2.97 2.83 1aiwA15 CYS 4 HB3 -0.00 -0.15 -0.08 -0.04 2.97 2.70 1aiwA15 ALA 5 H -0.01 0.15 -0.29 -0.55 8.40 7.70 1aiwA15 ALA 5 HA -0.01 0.10 0.29 -0.75 4.34 3.96 1aiwA15 ALA 5 HB3 -0.01 0.02 0.15 -0.04 1.41 1.53 1aiwA15 ASN 6 H -0.01 -0.08 0.05 -0.55 8.53 7.94 1aiwA15 ASN 6 HA -0.02 0.18 0.58 -0.75 4.76 4.74 1aiwA15 ASN 6 HB2 -0.01 0.04 0.10 -0.04 2.88 2.96 1aiwA15 ASN 6 HB3 -0.01 0.08 -0.23 -0.04 2.79 2.58 1aiwA15 ASN 6 HD21 -0.01 0.03 -0.09 -0.04 7.03 6.92 1aiwA15 ASN 6 HD22 -0.01 -0.06 -0.15 -0.04 7.74 7.49 1aiwA15 ALA 7 H -0.01 -0.17 0.01 -0.55 8.40 7.68 1aiwA15 ALA 7 HA -0.01 0.22 0.50 -0.75 4.34 4.30 1aiwA15 ALA 7 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 1aiwA15 ASN 8 H 0.01 0.14 0.08 -0.55 8.53 8.20 1aiwA15 ASN 8 HA -0.03 0.14 0.42 -0.75 4.76 4.53 1aiwA15 ASN 8 HB2 0.04 -0.12 0.18 -0.04 2.88 2.94 1aiwA15 ASN 8 HB3 0.03 0.17 0.07 -0.04 2.79 3.02 1aiwA15 ASN 8 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 1aiwA15 ASN 8 HD22 0.02 0.64 -0.00 -0.04 7.74 8.35 1aiwA15 VAL 9 H -0.05 0.33 0.33 -0.55 8.24 8.31 1aiwA15 VAL 9 HA 0.03 0.12 0.75 -0.75 4.13 4.28 1aiwA15 VAL 9 HB 0.00 -0.18 -0.06 -0.04 2.12 1.84 1aiwA15 VAL 9 HG13 -0.05 0.06 0.09 -0.04 0.97 1.02 1aiwA15 VAL 9 HG23 0.06 -0.00 0.00 -0.04 0.95 0.97 1aiwA15 TYR 10 H 0.08 0.59 0.31 -0.55 8.29 8.71 1aiwA15 TYR 10 HA -0.51 -0.04 0.34 -0.75 4.56 3.61 1aiwA15 TYR 10 HB2 -0.37 0.01 0.06 -0.04 3.06 2.72 1aiwA15 TYR 10 HB3 -0.32 -0.03 0.20 -0.04 2.98 2.79 1aiwA15 TYR 10 HD2 -0.48 -0.03 -0.09 -0.04 7.15 6.51 1aiwA15 TYR 10 HE2 -0.01 0.06 -0.13 -0.04 6.85 6.73 1aiwA15 PRO 11 HA -1.59 -0.01 0.25 -0.51 4.44 2.58 1aiwA15 PRO 11 HB2 -1.06 0.02 0.18 -0.04 2.28 1.38 1aiwA15 PRO 11 HB3 -1.27 0.03 0.06 -0.04 2.02 0.80 1aiwA15 PRO 11 HG2 -0.51 0.05 0.01 -0.04 2.03 1.54 1aiwA15 PRO 11 HG3 -0.55 0.02 0.06 -0.04 2.03 1.52 1aiwA15 PRO 11 HD2 -0.48 0.12 0.31 -0.04 3.68 3.60 1aiwA15 PRO 11 HD3 -0.89 0.08 0.09 -0.04 3.65 2.89 1aiwA15 ASN 12 H -0.42 0.76 0.12 -0.55 8.53 8.45 1aiwA15 ASN 12 HA -0.27 0.09 0.55 -0.75 4.76 4.38 1aiwA15 ASN 12 HB2 -0.13 -0.13 0.15 -0.04 2.88 2.73 1aiwA15 ASN 12 HB3 -0.10 0.01 0.14 -0.04 2.79 2.80 1aiwA15 ASN 12 HD21 -0.11 0.02 0.03 -0.04 7.03 6.93 1aiwA15 ASN 12 HD22 -0.09 -0.20 0.12 -0.04 7.74 7.54 1aiwA15 TRP 13 H -0.52 0.57 -0.09 -0.55 7.97 7.39 1aiwA15 TRP 13 HA 0.03 -0.04 0.20 -0.75 4.62 4.06 1aiwA15 TRP 13 HB2 -0.05 0.02 -0.02 -0.04 3.23 3.13 1aiwA15 TRP 13 HB3 -0.08 0.11 0.09 -0.04 3.23 3.31 1aiwA15 TRP 13 HD1 -0.00 0.02 -0.38 -0.04 7.22 6.81 1aiwA15 TRP 13 HE1 0.05 0.05 -0.11 -0.04 10.20 10.15 1aiwA15 TRP 13 HE3 0.19 -0.02 -0.23 -0.04 7.59 7.50 1aiwA15 TRP 13 HZ2 0.23 0.14 -0.01 -0.04 7.44 7.76 1aiwA15 TRP 13 HZ3 0.58 -0.02 -0.18 -0.04 7.13 7.48 1aiwA15 TRP 13 HH2 0.49 0.17 -0.36 -0.04 7.19 7.45 1aiwA15 VAL 14 H 0.23 0.04 0.23 -0.55 8.24 8.20 1aiwA15 VAL 14 HA 0.04 0.19 0.76 -0.75 4.13 4.36 1aiwA15 VAL 14 HB 0.03 -0.09 0.19 -0.04 2.12 2.20 1aiwA15 VAL 14 HG13 0.00 -0.01 0.06 -0.04 0.97 0.98 1aiwA15 VAL 14 HG23 0.11 0.00 0.09 -0.04 0.95 1.10 1aiwA15 SER 15 H -0.15 0.38 0.36 -0.55 8.46 8.50 1aiwA15 SER 15 HA -0.20 0.21 0.93 -0.75 4.49 4.68 1aiwA15 SER 15 HB2 -1.56 -0.01 -0.16 -0.04 3.95 2.18 1aiwA15 SER 15 HB3 -0.59 0.10 0.01 -0.04 3.93 3.41 1aiwA15 LYS 16 H -0.13 0.26 0.15 -0.55 8.42 8.13 1aiwA15 LYS 16 HA -0.01 0.07 0.68 -0.75 4.32 4.30 1aiwA15 LYS 16 HB2 -0.09 -0.07 -0.17 -0.04 1.87 1.51 1aiwA15 LYS 16 HB3 -0.18 0.11 -0.12 -0.04 1.79 1.56 1aiwA15 LYS 16 HG2 -0.09 0.01 -0.33 -0.04 1.46 1.01 1aiwA15 LYS 16 HG3 -0.09 -0.12 -0.29 -0.04 1.46 0.92 1aiwA15 LYS 16 HD2 -0.11 -0.14 -0.02 -0.04 1.69 1.38 1aiwA15 LYS 16 HD3 -0.24 0.27 -0.00 -0.04 1.68 1.68 1aiwA15 LYS 16 HE2 -0.12 -0.01 0.02 -0.04 2.99 2.84 1aiwA15 LYS 16 HE3 -0.12 0.01 -0.02 -0.04 2.99 2.83 1aiwA15 ASP 17 H 0.15 0.25 0.05 -0.55 8.40 8.30 1aiwA15 ASP 17 HA 0.30 0.07 0.40 -0.75 4.63 4.65 1aiwA15 ASP 17 HB2 0.37 0.01 0.07 -0.04 2.71 3.11 1aiwA15 ASP 17 HB3 0.28 0.01 0.01 -0.04 2.70 2.96 1aiwA15 TRP 18 H 0.01 0.23 -0.15 -0.55 7.97 7.52 1aiwA15 TRP 18 HA 0.05 0.16 0.49 -0.75 4.62 4.56 1aiwA15 TRP 18 HB2 0.03 -0.04 0.06 -0.04 3.23 3.23 1aiwA15 TRP 18 HB3 0.04 0.15 -0.12 -0.04 3.23 3.26 1aiwA15 TRP 18 HD1 0.05 -0.04 -0.15 -0.04 7.22 7.04 1aiwA15 TRP 18 HE1 0.03 0.04 -0.03 -0.04 10.20 10.20 1aiwA15 TRP 18 HE3 0.02 -0.00 -0.08 -0.04 7.59 7.48 1aiwA15 TRP 18 HZ2 0.02 0.04 -0.12 -0.04 7.44 7.34 1aiwA15 TRP 18 HZ3 0.02 0.05 -0.04 -0.04 7.13 7.12 1aiwA15 TRP 18 HH2 0.02 0.06 -0.10 -0.04 7.19 7.13 1aiwA15 ALA 19 H 0.24 0.16 0.09 -0.55 8.40 8.35 1aiwA15 ALA 19 HA -0.05 0.10 0.31 -0.75 4.34 3.95 1aiwA15 ALA 19 HB3 0.11 0.00 0.10 -0.04 1.41 1.58 1aiwA15 GLY 20 H -0.28 0.02 -0.11 -0.55 8.43 7.52 1aiwA15 GLY 20 HA2 -0.38 0.16 0.54 -0.51 4.01 3.82 1aiwA15 GLY 20 HA3 -0.53 -0.04 0.28 -0.51 4.01 3.21 1aiwA15 GLY 21 H -1.65 0.41 -0.43 -0.55 8.43 6.22 1aiwA15 GLY 21 HA2 -0.78 0.04 0.59 -0.51 4.01 3.35 1aiwA15 GLY 21 HA3 -1.26 -0.10 0.27 -0.51 4.01 2.41 1aiwA15 GLN 22 H -0.11 0.03 0.16 -0.55 8.47 8.01 1aiwA15 GLN 22 HA -0.09 0.13 0.53 -0.75 4.36 4.17 1aiwA15 GLN 22 HB2 0.02 -0.07 0.13 -0.04 2.15 2.20 1aiwA15 GLN 22 HB3 0.01 0.10 0.11 -0.04 2.02 2.19 1aiwA15 GLN 22 HG2 -0.04 0.04 0.05 -0.04 2.40 2.41 1aiwA15 GLN 22 HG3 -0.03 -0.04 0.08 -0.04 2.39 2.35 1aiwA15 GLN 22 HE21 0.03 -0.02 0.03 -0.04 6.97 6.97 1aiwA15 GLN 22 HE22 0.04 -0.04 0.05 -0.04 7.69 7.71 1aiwA15 PRO 23 HA 0.03 0.04 0.45 -0.51 4.44 4.46 1aiwA15 PRO 23 HB2 0.32 -0.02 -0.07 -0.04 2.28 2.47 1aiwA15 PRO 23 HB3 0.21 0.04 -0.08 -0.04 2.02 2.16 1aiwA15 PRO 23 HG2 0.03 0.04 0.01 -0.04 2.03 2.08 1aiwA15 PRO 23 HG3 0.01 0.08 -0.08 -0.04 2.03 2.00 1aiwA15 PRO 23 HD2 0.01 0.06 0.19 -0.04 3.68 3.90 1aiwA15 PRO 23 HD3 -0.04 0.17 0.19 -0.04 3.65 3.93 1aiwA15 THR 24 H 0.03 0.32 0.40 -0.55 8.28 8.48 1aiwA15 THR 24 HA 0.28 0.12 0.54 -0.75 4.39 4.58 1aiwA15 THR 24 HB 0.14 0.19 -0.23 -0.04 4.32 4.38 1aiwA15 THR 24 HG23 0.19 -0.04 -0.12 -0.04 1.22 1.21 1aiwA15 HIS 25 H -0.50 0.34 0.30 -0.55 8.41 8.00 1aiwA15 HIS 25 HA -1.76 0.15 0.51 -0.75 4.63 2.77 1aiwA15 HIS 25 HB2 -0.68 -0.11 -0.06 -0.04 3.26 2.37 1aiwA15 HIS 25 HB3 -0.45 0.22 -0.31 -0.04 3.20 2.62 1aiwA15 HIS 25 HD2 -1.13 -0.03 -0.39 -0.04 6.97 5.37 1aiwA15 HIS 25 HE1 -0.10 0.13 -0.72 -0.04 7.75 7.02 1aiwA15 ASN 26 H -0.58 0.76 0.24 -0.55 8.53 8.41 1aiwA15 ASN 26 HA -0.13 -0.01 0.82 -0.75 4.76 4.68 1aiwA15 ASN 26 HB2 0.43 -0.01 -0.05 -0.04 2.88 3.21 1aiwA15 ASN 26 HB3 -0.37 -0.05 0.10 -0.04 2.79 2.44 1aiwA15 ASN 26 HD21 0.27 0.40 -0.34 -0.04 7.03 7.33 1aiwA15 ASN 26 HD22 0.37 -0.18 -0.04 -0.04 7.74 7.86 1aiwA15 GLU 27 H -0.32 0.11 -0.00 -0.55 8.60 7.84 1aiwA15 GLU 27 HA -0.16 0.09 0.55 -0.75 4.29 4.01 1aiwA15 GLU 27 HB2 -0.22 -0.06 0.06 -0.04 2.09 1.82 1aiwA15 GLU 27 HB3 -0.07 0.11 -0.03 -0.04 1.99 1.97 1aiwA15 GLU 27 HG2 0.06 0.03 0.14 -0.04 2.34 2.53 1aiwA15 GLU 27 HG3 -0.07 -0.03 0.11 -0.04 2.34 2.31 1aiwA15 ALA 28 H 0.02 0.40 0.14 -0.55 8.40 8.41 1aiwA15 ALA 28 HA -0.06 -0.08 -0.22 -0.75 4.34 3.22 1aiwA15 ALA 28 HB3 0.08 0.01 0.04 -0.04 1.41 1.50 1aiwA15 GLY 29 H -0.03 0.68 0.22 -0.55 8.43 8.76 1aiwA15 GLY 29 HA2 0.02 -0.01 0.35 -0.51 4.01 3.86 1aiwA15 GLY 29 HA3 0.02 0.03 0.43 -0.51 4.01 3.98 1aiwA15 GLN 30 H -0.02 0.55 -0.47 -0.55 8.47 7.99 1aiwA15 GLN 30 HA 0.03 0.07 0.57 -0.75 4.36 4.29 1aiwA15 GLN 30 HB2 0.01 -0.10 -0.04 -0.04 2.15 1.97 1aiwA15 GLN 30 HB3 0.03 -0.02 0.12 -0.04 2.02 2.11 1aiwA15 GLN 30 HG2 -0.03 0.20 -0.27 -0.04 2.40 2.26 1aiwA15 GLN 30 HG3 -0.10 -0.34 0.01 -0.04 2.39 1.92 1aiwA15 GLN 30 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.91 1aiwA15 GLN 30 HE22 0.01 0.03 -0.01 -0.04 7.69 7.67 1aiwA15 SER 31 H 0.09 0.13 0.22 -0.55 8.46 8.36 1aiwA15 SER 31 HA 0.22 0.20 1.03 -0.75 4.49 5.18 1aiwA15 SER 31 HB2 0.08 -0.06 0.06 -0.04 3.95 3.98 1aiwA15 SER 31 HB3 0.09 0.06 0.14 -0.04 3.93 4.18 1aiwA15 ILE 32 H 0.18 0.70 0.37 -0.55 8.25 8.95 1aiwA15 ILE 32 HA 0.12 0.16 0.45 -0.75 4.18 4.15 1aiwA15 ILE 32 HB 0.37 0.03 -0.34 -0.04 1.89 1.90 1aiwA15 ILE 32 HG12 0.06 -0.02 -0.06 -0.04 1.49 1.42 1aiwA15 ILE 32 HG13 0.12 0.14 -0.09 -0.04 1.21 1.35 1aiwA15 ILE 32 HG23 -0.06 -0.02 -0.29 -0.04 0.93 0.52 1aiwA15 ILE 32 HD13 0.23 -0.05 -0.32 -0.04 0.88 0.70 1aiwA15 VAL 33 H 0.06 0.69 0.37 -0.55 8.24 8.81 1aiwA15 VAL 33 HA 0.11 0.30 1.02 -0.75 4.13 4.80 1aiwA15 VAL 33 HB 0.04 -0.08 -0.14 -0.04 2.12 1.90 1aiwA15 VAL 33 HG13 0.02 -0.03 -0.36 -0.04 0.97 0.56 1aiwA15 VAL 33 HG23 0.02 0.01 -0.23 -0.04 0.95 0.71 1aiwA15 TYR 34 H 0.19 0.83 0.18 -0.55 8.29 8.95 1aiwA15 TYR 34 HA 0.01 -0.01 0.53 -0.75 4.56 4.34 1aiwA15 TYR 34 HB2 -0.12 0.06 -0.09 -0.04 3.06 2.87 1aiwA15 TYR 34 HB3 -0.10 0.05 -0.04 -0.04 2.98 2.86 1aiwA15 TYR 34 HD2 -0.16 0.06 0.05 -0.04 7.15 7.06 1aiwA15 TYR 34 HE2 -0.07 0.04 -0.02 -0.04 6.85 6.76 1aiwA15 LYS 35 H -0.29 0.18 0.14 -0.55 8.42 7.89 1aiwA15 LYS 35 HA -0.22 0.08 0.35 -0.75 4.32 3.78 1aiwA15 LYS 35 HB2 -0.24 0.12 -0.05 -0.04 1.87 1.66 1aiwA15 LYS 35 HB3 -0.22 0.05 0.20 -0.04 1.79 1.78 1aiwA15 LYS 35 HG2 -0.66 0.03 0.06 -0.04 1.46 0.85 1aiwA15 LYS 35 HG3 -1.83 -0.09 -0.15 -0.04 1.46 -0.65 1aiwA15 LYS 35 HD2 -0.26 0.02 0.01 -0.04 1.69 1.41 1aiwA15 LYS 35 HD3 -0.48 0.01 -0.02 -0.04 1.68 1.15 1aiwA15 LYS 35 HE2 -0.26 0.03 -0.11 -0.04 2.99 2.61 1aiwA15 LYS 35 HE3 -0.14 0.00 -0.04 -0.04 2.99 2.77 1aiwA15 GLY 36 H -0.04 -0.06 -0.52 -0.55 8.43 7.26 1aiwA15 GLY 36 HA2 -0.04 0.06 0.17 -0.51 4.01 3.69 1aiwA15 GLY 36 HA3 -0.05 0.15 0.49 -0.51 4.01 4.08 1aiwA15 ASN 37 H -0.04 0.46 -0.39 -0.55 8.53 8.02 1aiwA15 ASN 37 HA -0.16 0.07 0.80 -0.75 4.76 4.72 1aiwA15 ASN 37 HB2 -0.25 0.02 0.05 -0.04 2.88 2.66 1aiwA15 ASN 37 HB3 -0.56 0.08 0.10 -0.04 2.79 2.37 1aiwA15 ASN 37 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.98 1aiwA15 ASN 37 HD22 0.09 -0.02 -0.01 -0.04 7.74 7.75 1aiwA15 LEU 38 H -0.24 0.65 0.17 -0.55 8.37 8.40 1aiwA15 LEU 38 HA -0.05 0.15 0.69 -0.75 4.35 4.39 1aiwA15 LEU 38 HB2 -0.07 -0.04 -0.23 -0.04 1.64 1.27 1aiwA15 LEU 38 HB3 -0.12 -0.12 -0.23 -0.04 1.64 1.12 1aiwA15 LEU 38 HG -0.01 0.13 -0.22 -0.04 1.64 1.49 1aiwA15 LEU 38 HD13 0.01 0.00 -0.14 -0.04 0.93 0.76 1aiwA15 LEU 38 HD23 -0.02 -0.02 -0.29 -0.04 0.89 0.51 1aiwA15 TYR 39 H 0.12 0.82 0.44 -0.55 8.29 9.11 1aiwA15 TYR 39 HA 0.02 0.16 0.95 -0.75 4.56 4.94 1aiwA15 TYR 39 HB2 -0.35 -0.01 -0.08 -0.04 3.06 2.59 1aiwA15 TYR 39 HB3 -0.06 -0.07 -0.05 -0.04 2.98 2.77 1aiwA15 TYR 39 HD2 -0.09 0.00 -0.29 -0.04 7.15 6.73 1aiwA15 TYR 39 HE2 -0.04 0.08 -0.11 -0.04 6.85 6.74 1aiwA15 THR 40 H 0.35 0.58 0.33 -0.55 8.28 8.99 1aiwA15 THR 40 HA 0.33 0.18 0.75 -0.75 4.39 4.90 1aiwA15 THR 40 HB 0.11 -0.01 -0.04 -0.04 4.32 4.35 1aiwA15 THR 40 HG23 0.06 0.08 -0.26 -0.04 1.22 1.06 1aiwA15 ALA 41 H 0.09 0.67 0.12 -0.55 8.40 8.73 1aiwA15 ALA 41 HA -0.44 -0.06 0.55 -0.75 4.34 3.64 1aiwA15 ALA 41 HB3 -0.54 0.02 -0.23 -0.04 1.41 0.62 1aiwA15 ASN 42 H -0.72 0.03 -0.00 -0.55 8.53 7.29 1aiwA15 ASN 42 HA -0.12 0.17 0.61 -0.75 4.76 4.67 1aiwA15 ASN 42 HB2 -1.76 -0.07 0.05 -0.04 2.88 1.05 1aiwA15 ASN 42 HB3 -0.13 0.04 -0.01 -0.04 2.79 2.64 1aiwA15 ASN 42 HD21 -0.06 0.06 -0.05 -0.04 7.03 6.93 1aiwA15 ASN 42 HD22 0.05 -0.04 -0.02 -0.04 7.74 7.69 1aiwA15 TRP 43 H -0.62 -0.05 -0.06 -0.55 7.97 6.70 1aiwA15 TRP 43 HA -0.01 0.21 0.88 -0.75 4.62 4.95 1aiwA15 TRP 43 HB2 -0.01 0.04 0.05 -0.04 3.23 3.27 1aiwA15 TRP 43 HB3 -0.02 0.09 0.02 -0.04 3.23 3.27 1aiwA15 TRP 43 HD1 -0.07 0.12 0.17 -0.04 7.22 7.40 1aiwA15 TRP 43 HE1 -0.08 0.26 0.20 -0.04 10.20 10.53 1aiwA15 TRP 43 HE3 -0.03 0.09 -0.25 -0.04 7.59 7.36 1aiwA15 TRP 43 HZ2 -0.03 0.07 0.04 -0.04 7.44 7.48 1aiwA15 TRP 43 HZ3 -0.01 0.03 -0.03 -0.04 7.13 7.08 1aiwA15 TRP 43 HH2 -0.00 0.02 0.00 -0.04 7.19 7.16 1aiwA15 TYR 44 H 0.17 0.33 0.15 -0.55 8.29 8.39 1aiwA15 TYR 44 HA -0.07 0.11 0.55 -0.75 4.56 4.38 1aiwA15 TYR 44 HB2 0.04 0.01 -0.32 -0.04 3.06 2.75 1aiwA15 TYR 44 HB3 -0.00 0.01 -0.01 -0.04 2.98 2.95 1aiwA15 TYR 44 HD2 -0.15 0.01 -0.12 -0.04 7.15 6.85 1aiwA15 TYR 44 HE2 -0.37 0.04 -0.10 -0.04 6.85 6.37 1aiwA15 THR 45 H -0.35 0.29 0.09 -0.55 8.28 7.77 1aiwA15 THR 45 HA -0.18 0.10 0.52 -0.75 4.39 4.08 1aiwA15 THR 45 HB -0.63 0.17 -0.09 -0.04 4.32 3.73 1aiwA15 THR 45 HG23 -1.54 -0.01 -0.14 -0.04 1.22 -0.51 1aiwA15 ALA 46 H -0.13 0.14 0.15 -0.55 8.40 8.01 1aiwA15 ALA 46 HA -1.16 0.10 0.60 -0.75 4.34 3.14 1aiwA15 ALA 46 HB3 -0.16 0.07 0.10 -0.04 1.41 1.38 1aiwA15 SER 47 H 0.12 -0.07 0.04 -0.55 8.46 8.01 1aiwA15 SER 47 HA 0.21 0.12 0.55 -0.75 4.49 4.62 1aiwA15 SER 47 HB2 0.13 -0.06 0.08 -0.04 3.95 4.05 1aiwA15 SER 47 HB3 0.34 -0.04 -0.08 -0.04 3.93 4.11 1aiwA15 VAL 48 H -0.01 0.10 0.10 -0.55 8.24 7.88 1aiwA15 VAL 48 HA -1.10 0.11 0.33 -0.75 4.13 2.71 1aiwA15 VAL 48 HB -0.25 -0.06 0.09 -0.04 2.12 1.86 1aiwA15 VAL 48 HG13 -0.84 0.04 -0.09 -0.04 0.97 0.04 1aiwA15 VAL 48 HG23 -0.25 0.01 0.04 -0.04 0.95 0.71 1aiwA15 PRO 49 HA -2.79 -0.04 0.27 -0.51 4.44 1.38 1aiwA15 PRO 49 HB2 -1.00 0.01 -0.05 -0.04 2.28 1.20 1aiwA15 PRO 49 HB3 -1.48 0.01 -0.12 -0.04 2.02 0.39 1aiwA15 PRO 49 HG2 -0.53 0.02 -0.11 -0.04 2.03 1.37 1aiwA15 PRO 49 HG3 -1.22 0.05 -0.09 -0.04 2.03 0.73 1aiwA15 PRO 49 HD2 -1.57 0.06 0.14 -0.04 3.68 2.27 1aiwA15 PRO 49 HD3 -0.71 0.27 0.13 -0.04 3.65 3.29 1aiwA15 GLY 50 H -0.79 0.10 -0.01 -0.55 8.43 7.18 1aiwA15 GLY 50 HA2 -0.11 0.02 0.22 -0.51 4.01 3.64 1aiwA15 GLY 50 HA3 -0.31 0.15 0.53 -0.51 4.01 3.87 1aiwA15 SER 51 H -0.21 0.65 -0.47 -0.55 8.46 7.88 1aiwA15 SER 51 HA 0.01 0.04 0.45 -0.75 4.49 4.24 1aiwA15 SER 51 HB2 -0.09 0.01 -0.01 -0.04 3.95 3.82 1aiwA15 SER 51 HB3 -0.00 -0.05 0.15 -0.04 3.93 4.00 1aiwA15 ASP 52 H 0.07 0.50 0.16 -0.55 8.40 8.59 1aiwA15 ASP 52 HA 0.10 0.10 0.22 -0.75 4.63 4.30 1aiwA15 ASP 52 HB2 0.07 0.04 -0.00 -0.04 2.71 2.77 1aiwA15 ASP 52 HB3 0.08 0.06 -0.04 -0.04 2.70 2.76 1aiwA15 SER 53 H 0.10 0.14 0.12 -0.55 8.46 8.27 1aiwA15 SER 53 HA 0.12 0.03 0.44 -0.75 4.49 4.32 1aiwA15 SER 53 HB2 0.05 0.01 0.03 -0.04 3.95 4.01 1aiwA15 SER 53 HB3 0.02 0.20 -0.14 -0.04 3.93 3.97 1aiwA15 SER 54 H -0.13 0.67 -0.10 -0.55 8.46 8.36 1aiwA15 SER 54 HA -0.90 0.10 0.52 -0.75 4.49 3.45 1aiwA15 SER 54 HB2 -1.40 -0.33 0.01 -0.04 3.95 2.19 1aiwA15 SER 54 HB3 -1.79 0.19 -0.04 -0.04 3.93 2.25 1aiwA15 TRP 55 H -0.53 0.05 0.09 -0.55 7.97 7.04 1aiwA15 TRP 55 HA -0.14 0.17 0.38 -0.75 4.62 4.28 1aiwA15 TRP 55 HB2 -0.11 0.08 -0.06 -0.04 3.23 3.09 1aiwA15 TRP 55 HB3 -0.07 -0.01 -0.09 -0.04 3.23 3.03 1aiwA15 TRP 55 HD1 -0.13 0.26 -0.32 -0.04 7.22 6.99 1aiwA15 TRP 55 HE1 -0.08 0.16 -0.55 -0.04 10.20 9.69 1aiwA15 TRP 55 HE3 -0.01 0.10 -0.42 -0.04 7.59 7.23 1aiwA15 TRP 55 HZ2 0.27 0.11 -0.23 -0.04 7.44 7.55 1aiwA15 TRP 55 HZ3 0.07 0.05 -0.39 -0.04 7.13 6.82 1aiwA15 TRP 55 HH2 0.29 0.00 -0.21 -0.04 7.19 7.23 1aiwA15 THR 56 H 0.34 0.43 0.29 -0.55 8.28 8.79 1aiwA15 THR 56 HA 0.15 0.06 0.78 -0.75 4.39 4.63 1aiwA15 THR 56 HB 0.07 0.02 0.04 -0.04 4.32 4.41 1aiwA15 THR 56 HG23 0.05 0.01 -0.06 -0.04 1.22 1.18 1aiwA15 GLN 57 H 0.12 0.14 0.17 -0.55 8.47 8.36 1aiwA15 GLN 57 HA -0.17 0.12 0.79 -0.75 4.36 4.35 1aiwA15 GLN 57 HB2 0.01 -0.03 0.11 -0.04 2.15 2.20 1aiwA15 GLN 57 HB3 -0.04 0.00 0.12 -0.04 2.02 2.07 1aiwA15 GLN 57 HG2 -0.22 -0.09 0.06 -0.04 2.40 2.11 1aiwA15 GLN 57 HG3 -0.71 0.14 0.15 -0.04 2.39 1.94 1aiwA15 GLN 57 HE21 -0.05 0.00 -0.00 -0.04 6.97 6.88 1aiwA15 GLN 57 HE22 -0.24 -0.02 -0.03 -0.04 7.69 7.37 1aiwA15 VAL 58 H -0.16 0.63 0.34 -0.55 8.24 8.50 1aiwA15 VAL 58 HA -0.02 0.16 0.79 -0.75 4.13 4.30 1aiwA15 VAL 58 HB -0.01 -0.02 -0.02 -0.04 2.12 2.03 1aiwA15 VAL 58 HG13 0.02 0.01 -0.14 -0.04 0.97 0.83 1aiwA15 VAL 58 HG23 0.02 -0.00 -0.35 -0.04 0.95 0.57 1aiwA15 GLY 59 H -0.17 0.30 0.29 -0.55 8.43 8.31 1aiwA15 GLY 59 HA2 -0.07 0.06 0.33 -0.51 4.01 3.82 1aiwA15 GLY 59 HA3 -0.06 0.15 0.64 -0.51 4.01 4.22 1aiwA15 SER 60 H -0.06 0.41 0.25 -0.55 8.46 8.51 1aiwA15 SER 60 HA -0.10 0.01 0.83 -0.75 4.49 4.47 1aiwA15 SER 60 HB2 -0.06 -0.02 0.01 -0.04 3.95 3.83 1aiwA15 SER 60 HB3 -0.09 0.05 -0.05 -0.04 3.93 3.79 1aiwA15 CYS 61 H -0.05 0.60 0.31 -0.55 8.50 8.81 1aiwA15 CYS 61 HA -0.03 0.12 0.73 -0.75 4.58 4.65 1aiwA15 CYS 61 HB2 -0.02 -0.06 0.25 -0.04 2.97 3.09 1aiwA15 CYS 61 HB3 -0.02 0.25 0.01 -0.04 2.97 3.18 1aiwA15 ASN 62 H -0.03 0.04 0.14 -0.55 8.53 8.12 1aiwA15 ASN 62 HA -0.03 0.14 0.40 -0.75 4.76 4.52 1aiwA15 ASN 62 HB2 -0.02 -0.02 0.08 -0.04 2.88 2.88 1aiwA15 ASN 62 HB3 -0.02 0.11 -0.23 -0.04 2.79 2.61 1aiwA15 ASN 62 HD21 -0.03 0.43 0.20 -0.04 7.03 7.58 1aiwA15 ASN 62 HD22 -0.03 -0.21 0.20 -0.04 7.74 7.66