============================================================================= 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 1.784 8.751 -5.674 -99.200 -91.000 TRP 13 1.040 7.036 8.841 -0.844 -99.200 -91.000 TRP6 13 1.020 5.752 7.363 -2.216 -99.200 -91.000 TRP 18 1.040 18.397 12.549 4.543 -99.200 -91.000 TRP6 18 1.020 19.069 14.342 5.977 -99.200 -91.000 HIS 25 0.900 11.930 4.942 2.124 -99.200 -91.000 TYR 34 0.840 -1.967 6.649 -7.301 -99.200 -91.000 TYR 39 0.840 -3.369 0.705 -4.250 -99.200 -91.000 TRP 43 1.040 10.877 -4.280 -2.591 -99.200 -91.000 TRP6 43 1.020 9.464 -5.878 -3.666 -99.200 -91.000 TYR 44 0.840 13.997 1.996 1.177 -99.200 -91.000 TRP 55 1.040 3.807 0.650 -4.494 -99.200 -91.000 TRP6 55 1.020 3.528 1.671 -2.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiwA8 MET 1 HA -0.01 -0.05 0.18 -0.75 4.52 3.88 1aiwA8 MET 1 HB2 -0.01 0.00 0.05 -0.04 2.15 2.14 1aiwA8 MET 1 HB3 -0.01 -0.08 0.03 -0.04 2.03 1.93 1aiwA8 MET 1 HG2 -0.01 0.03 0.04 -0.04 2.63 2.65 1aiwA8 MET 1 HG3 -0.01 -0.02 0.03 -0.04 2.56 2.52 1aiwA8 MET 1 HE3 -0.02 0.02 0.01 -0.04 2.10 2.07 1aiwA8 GLY 2 H -0.02 0.11 -0.02 -0.55 8.43 7.95 1aiwA8 GLY 2 HA2 -0.03 0.09 0.56 -0.51 4.01 4.12 1aiwA8 GLY 2 HA3 -0.05 0.03 0.41 -0.51 4.01 3.90 1aiwA8 ASP 3 H -0.02 0.43 0.20 -0.55 8.40 8.46 1aiwA8 ASP 3 HA -0.01 0.11 0.45 -0.75 4.63 4.42 1aiwA8 ASP 3 HB2 0.03 -0.05 -0.13 -0.04 2.71 2.52 1aiwA8 ASP 3 HB3 0.01 0.33 -0.13 -0.04 2.70 2.87 1aiwA8 CYS 4 H 0.00 0.20 -0.07 -0.55 8.50 8.08 1aiwA8 CYS 4 HA -0.01 0.13 0.69 -0.75 4.58 4.63 1aiwA8 CYS 4 HB2 -0.00 -0.00 0.09 -0.04 2.97 3.02 1aiwA8 CYS 4 HB3 -0.01 0.03 0.02 -0.04 2.97 2.98 1aiwA8 ALA 5 H -0.01 0.33 0.06 -0.55 8.40 8.23 1aiwA8 ALA 5 HA -0.01 0.09 0.24 -0.75 4.34 3.91 1aiwA8 ALA 5 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1aiwA8 ASN 6 H -0.01 -0.04 -0.34 -0.55 8.53 7.60 1aiwA8 ASN 6 HA -0.01 0.11 0.48 -0.75 4.76 4.58 1aiwA8 ASN 6 HB2 -0.01 0.03 0.04 -0.04 2.88 2.90 1aiwA8 ASN 6 HB3 -0.01 -0.02 0.04 -0.04 2.79 2.76 1aiwA8 ASN 6 HD21 -0.01 -0.02 -0.05 -0.04 7.03 6.91 1aiwA8 ASN 6 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.67 1aiwA8 ALA 7 H -0.00 0.47 -0.31 -0.55 8.40 8.02 1aiwA8 ALA 7 HA 0.00 0.16 0.72 -0.75 4.34 4.47 1aiwA8 ALA 7 HB3 0.01 -0.03 -0.01 -0.04 1.41 1.33 1aiwA8 ASN 8 H 0.02 0.09 0.06 -0.55 8.53 8.16 1aiwA8 ASN 8 HA -0.01 0.12 0.45 -0.75 4.76 4.57 1aiwA8 ASN 8 HB2 0.06 -0.10 0.18 -0.04 2.88 2.99 1aiwA8 ASN 8 HB3 0.05 0.17 0.02 -0.04 2.79 2.99 1aiwA8 ASN 8 HD21 0.02 -0.06 -0.04 -0.04 7.03 6.91 1aiwA8 ASN 8 HD22 0.03 0.65 -0.02 -0.04 7.74 8.37 1aiwA8 VAL 9 H -0.03 0.28 0.26 -0.55 8.24 8.21 1aiwA8 VAL 9 HA 0.04 0.03 0.71 -0.75 4.13 4.15 1aiwA8 VAL 9 HB 0.00 0.01 -0.13 -0.04 2.12 1.96 1aiwA8 VAL 9 HG13 -0.04 0.02 0.06 -0.04 0.97 0.97 1aiwA8 VAL 9 HG23 0.04 0.03 -0.14 -0.04 0.95 0.84 1aiwA8 TYR 10 H 0.11 0.67 0.27 -0.55 8.29 8.79 1aiwA8 TYR 10 HA -0.48 -0.08 0.35 -0.75 4.56 3.60 1aiwA8 TYR 10 HB2 -0.36 -0.01 0.05 -0.04 3.06 2.71 1aiwA8 TYR 10 HB3 -0.16 0.01 0.21 -0.04 2.98 2.99 1aiwA8 TYR 10 HD2 -0.39 -0.01 -0.11 -0.04 7.15 6.59 1aiwA8 TYR 10 HE2 -0.07 0.04 -0.12 -0.04 6.85 6.66 1aiwA8 PRO 11 HA -1.55 0.00 0.25 -0.51 4.44 2.63 1aiwA8 PRO 11 HB2 -1.15 0.03 0.18 -0.04 2.28 1.30 1aiwA8 PRO 11 HB3 -1.46 0.02 0.06 -0.04 2.02 0.60 1aiwA8 PRO 11 HG2 -0.50 0.04 0.01 -0.04 2.03 1.54 1aiwA8 PRO 11 HG3 -0.55 0.01 0.05 -0.04 2.03 1.50 1aiwA8 PRO 11 HD2 -0.41 0.11 0.27 -0.04 3.68 3.61 1aiwA8 PRO 11 HD3 -0.71 0.08 0.11 -0.04 3.65 3.08 1aiwA8 ASN 12 H -0.36 0.70 0.07 -0.55 8.53 8.39 1aiwA8 ASN 12 HA -0.23 0.09 0.51 -0.75 4.76 4.36 1aiwA8 ASN 12 HB2 -0.12 -0.04 0.08 -0.04 2.88 2.76 1aiwA8 ASN 12 HB3 -0.08 -0.01 0.15 -0.04 2.79 2.80 1aiwA8 ASN 12 HD21 -0.09 -0.03 0.03 -0.04 7.03 6.90 1aiwA8 ASN 12 HD22 -0.07 -0.13 0.12 -0.04 7.74 7.62 1aiwA8 TRP 13 H -0.46 0.56 -0.12 -0.55 7.97 7.40 1aiwA8 TRP 13 HA 0.03 -0.03 0.16 -0.75 4.62 4.03 1aiwA8 TRP 13 HB2 -0.07 -0.02 -0.14 -0.04 3.23 2.97 1aiwA8 TRP 13 HB3 -0.08 -0.01 -0.15 -0.04 3.23 2.94 1aiwA8 TRP 13 HD1 -0.01 0.06 -0.69 -0.04 7.22 6.53 1aiwA8 TRP 13 HE1 0.02 0.02 -0.08 -0.04 10.20 10.11 1aiwA8 TRP 13 HE3 0.24 -0.02 -0.16 -0.04 7.59 7.61 1aiwA8 TRP 13 HZ2 0.13 0.10 0.03 -0.04 7.44 7.66 1aiwA8 TRP 13 HZ3 0.48 -0.02 -0.13 -0.04 7.13 7.41 1aiwA8 TRP 13 HH2 0.42 0.16 -0.26 -0.04 7.19 7.47 1aiwA8 VAL 14 H 0.19 0.03 0.12 -0.55 8.24 8.03 1aiwA8 VAL 14 HA 0.03 0.15 0.60 -0.75 4.13 4.17 1aiwA8 VAL 14 HB 0.01 -0.12 0.23 -0.04 2.12 2.20 1aiwA8 VAL 14 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.91 1aiwA8 VAL 14 HG23 0.09 0.00 0.08 -0.04 0.95 1.08 1aiwA8 SER 15 H -0.22 0.41 0.30 -0.55 8.46 8.40 1aiwA8 SER 15 HA -0.16 0.20 0.90 -0.75 4.49 4.68 1aiwA8 SER 15 HB2 -1.13 0.04 -0.05 -0.04 3.95 2.77 1aiwA8 SER 15 HB3 -0.38 0.10 0.00 -0.04 3.93 3.62 1aiwA8 LYS 16 H -0.12 0.20 0.11 -0.55 8.42 8.06 1aiwA8 LYS 16 HA -0.04 0.11 0.75 -0.75 4.32 4.39 1aiwA8 LYS 16 HB2 -0.10 -0.04 -0.16 -0.04 1.87 1.52 1aiwA8 LYS 16 HB3 -0.20 -0.00 -0.18 -0.04 1.79 1.37 1aiwA8 LYS 16 HG2 -0.12 -0.01 -0.59 -0.04 1.46 0.71 1aiwA8 LYS 16 HG3 -0.09 -0.11 -0.22 -0.04 1.46 1.00 1aiwA8 LYS 16 HD2 -0.25 0.25 -0.03 -0.04 1.69 1.62 1aiwA8 LYS 16 HD3 -0.13 -0.06 -0.04 -0.04 1.68 1.41 1aiwA8 LYS 16 HE2 -0.10 -0.13 -0.06 -0.04 2.99 2.66 1aiwA8 LYS 16 HE3 -0.10 0.05 0.07 -0.04 2.99 2.96 1aiwA8 ASP 17 H 0.14 0.24 0.10 -0.55 8.40 8.32 1aiwA8 ASP 17 HA 0.33 0.08 0.36 -0.75 4.63 4.64 1aiwA8 ASP 17 HB2 0.25 0.02 0.10 -0.04 2.71 3.04 1aiwA8 ASP 17 HB3 0.43 -0.02 0.01 -0.04 2.70 3.08 1aiwA8 TRP 18 H 0.04 0.17 -0.11 -0.55 7.97 7.53 1aiwA8 TRP 18 HA 0.06 0.19 0.64 -0.75 4.62 4.75 1aiwA8 TRP 18 HB2 0.03 -0.04 0.05 -0.04 3.23 3.24 1aiwA8 TRP 18 HB3 0.04 0.11 -0.14 -0.04 3.23 3.20 1aiwA8 TRP 18 HD1 0.05 -0.02 -0.07 -0.04 7.22 7.14 1aiwA8 TRP 18 HE1 0.04 0.04 -0.02 -0.04 10.20 10.22 1aiwA8 TRP 18 HE3 0.02 -0.01 -0.09 -0.04 7.59 7.47 1aiwA8 TRP 18 HZ2 0.02 0.04 -0.12 -0.04 7.44 7.34 1aiwA8 TRP 18 HZ3 0.02 0.04 -0.04 -0.04 7.13 7.11 1aiwA8 TRP 18 HH2 0.02 0.06 -0.09 -0.04 7.19 7.13 1aiwA8 ALA 19 H 0.27 0.16 0.09 -0.55 8.40 8.37 1aiwA8 ALA 19 HA -0.03 0.10 0.31 -0.75 4.34 3.96 1aiwA8 ALA 19 HB3 0.12 0.00 0.10 -0.04 1.41 1.59 1aiwA8 GLY 20 H -0.22 0.02 -0.11 -0.55 8.43 7.58 1aiwA8 GLY 20 HA2 -0.39 0.17 0.59 -0.51 4.01 3.88 1aiwA8 GLY 20 HA3 -0.51 -0.05 0.30 -0.51 4.01 3.24 1aiwA8 GLY 21 H -1.51 0.42 -0.49 -0.55 8.43 6.31 1aiwA8 GLY 21 HA2 -0.93 0.05 0.55 -0.51 4.01 3.17 1aiwA8 GLY 21 HA3 -1.33 -0.12 0.30 -0.51 4.01 2.35 1aiwA8 GLN 22 H -0.10 0.02 0.13 -0.55 8.47 7.97 1aiwA8 GLN 22 HA -0.10 0.17 0.62 -0.75 4.36 4.30 1aiwA8 GLN 22 HB2 -0.02 0.04 0.14 -0.04 2.15 2.27 1aiwA8 GLN 22 HB3 -0.02 -0.06 0.10 -0.04 2.02 2.00 1aiwA8 GLN 22 HG2 0.06 0.27 -0.08 -0.04 2.40 2.61 1aiwA8 GLN 22 HG3 0.05 -0.05 0.02 -0.04 2.39 2.37 1aiwA8 GLN 22 HE21 0.15 -0.18 -0.11 -0.04 6.97 6.79 1aiwA8 GLN 22 HE22 0.15 0.55 -0.20 -0.04 7.69 8.16 1aiwA8 PRO 23 HA 0.03 0.07 0.23 -0.51 4.44 4.26 1aiwA8 PRO 23 HB2 0.15 -0.03 0.03 -0.04 2.28 2.39 1aiwA8 PRO 23 HB3 0.14 0.19 -0.15 -0.04 2.02 2.16 1aiwA8 PRO 23 HG2 -0.01 0.01 0.04 -0.04 2.03 2.03 1aiwA8 PRO 23 HG3 -0.01 0.09 -0.02 -0.04 2.03 2.05 1aiwA8 PRO 23 HD2 -0.00 0.06 0.19 -0.04 3.68 3.88 1aiwA8 PRO 23 HD3 -0.04 0.13 0.17 -0.04 3.65 3.87 1aiwA8 THR 24 H 0.03 0.56 0.53 -0.55 8.28 8.85 1aiwA8 THR 24 HA 0.26 0.19 0.87 -0.75 4.39 4.95 1aiwA8 THR 24 HB 0.30 -0.01 -0.03 -0.04 4.32 4.54 1aiwA8 THR 24 HG23 0.14 -0.01 0.07 -0.04 1.22 1.38 1aiwA8 HIS 25 H -0.31 0.48 0.24 -0.55 8.41 8.28 1aiwA8 HIS 25 HA -1.74 0.10 0.57 -0.75 4.63 2.81 1aiwA8 HIS 25 HB2 -0.65 0.01 -0.19 -0.04 3.26 2.39 1aiwA8 HIS 25 HB3 -0.48 0.17 -0.47 -0.04 3.20 2.38 1aiwA8 HIS 25 HD2 -1.01 0.06 -0.56 -0.04 6.97 5.41 1aiwA8 HIS 25 HE1 -0.13 0.23 -0.49 -0.04 7.75 7.32 1aiwA8 ASN 26 H -0.51 0.76 0.37 -0.55 8.53 8.60 1aiwA8 ASN 26 HA -0.16 -0.01 0.93 -0.75 4.76 4.76 1aiwA8 ASN 26 HB2 0.03 0.04 0.12 -0.04 2.88 3.03 1aiwA8 ASN 26 HB3 -0.10 0.11 -0.00 -0.04 2.79 2.76 1aiwA8 ASN 26 HD21 0.28 0.47 -0.34 -0.04 7.03 7.39 1aiwA8 ASN 26 HD22 0.31 0.38 -0.37 -0.04 7.74 8.02 1aiwA8 GLU 27 H -0.15 0.13 0.16 -0.55 8.60 8.19 1aiwA8 GLU 27 HA -0.11 0.15 0.75 -0.75 4.29 4.33 1aiwA8 GLU 27 HB2 -0.10 -0.05 0.07 -0.04 2.09 1.97 1aiwA8 GLU 27 HB3 -0.00 0.12 0.04 -0.04 1.99 2.10 1aiwA8 GLU 27 HG2 0.14 0.13 0.18 -0.04 2.34 2.74 1aiwA8 GLU 27 HG3 -0.21 -0.08 -0.03 -0.04 2.34 1.98 1aiwA8 ALA 28 H 0.03 0.56 0.11 -0.55 8.40 8.55 1aiwA8 ALA 28 HA -0.03 0.05 -0.16 -0.75 4.34 3.44 1aiwA8 ALA 28 HB3 0.08 0.01 0.04 -0.04 1.41 1.49 1aiwA8 GLY 29 H -0.01 0.67 0.21 -0.55 8.43 8.76 1aiwA8 GLY 29 HA2 0.03 -0.02 0.32 -0.51 4.01 3.84 1aiwA8 GLY 29 HA3 0.02 0.08 0.50 -0.51 4.01 4.10 1aiwA8 GLN 30 H -0.01 0.68 -0.28 -0.55 8.47 8.31 1aiwA8 GLN 30 HA 0.04 0.03 0.59 -0.75 4.36 4.27 1aiwA8 GLN 30 HB2 -0.02 -0.08 0.24 -0.04 2.15 2.26 1aiwA8 GLN 30 HB3 0.04 0.02 0.13 -0.04 2.02 2.17 1aiwA8 GLN 30 HG2 -0.00 0.05 -0.00 -0.04 2.40 2.40 1aiwA8 GLN 30 HG3 -0.02 0.18 -0.13 -0.04 2.39 2.38 1aiwA8 GLN 30 HE21 -0.08 0.01 -0.03 -0.04 6.97 6.83 1aiwA8 GLN 30 HE22 -0.03 0.08 -0.03 -0.04 7.69 7.67 1aiwA8 SER 31 H 0.09 0.11 0.27 -0.55 8.46 8.38 1aiwA8 SER 31 HA 0.22 0.19 0.82 -0.75 4.49 4.96 1aiwA8 SER 31 HB2 0.09 -0.03 0.07 -0.04 3.95 4.03 1aiwA8 SER 31 HB3 0.08 0.02 0.05 -0.04 3.93 4.04 1aiwA8 ILE 32 H 0.19 0.70 0.43 -0.55 8.25 9.01 1aiwA8 ILE 32 HA 0.12 0.17 0.49 -0.75 4.18 4.21 1aiwA8 ILE 32 HB 0.37 0.04 -0.32 -0.04 1.89 1.94 1aiwA8 ILE 32 HG12 0.08 0.03 -0.07 -0.04 1.49 1.49 1aiwA8 ILE 32 HG13 0.11 0.12 -0.13 -0.04 1.21 1.27 1aiwA8 ILE 32 HG23 0.01 -0.02 -0.28 -0.04 0.93 0.61 1aiwA8 ILE 32 HD13 0.24 -0.06 -0.34 -0.04 0.88 0.67 1aiwA8 VAL 33 H 0.07 0.77 0.36 -0.55 8.24 8.89 1aiwA8 VAL 33 HA 0.11 0.19 1.00 -0.75 4.13 4.68 1aiwA8 VAL 33 HB 0.05 0.01 -0.07 -0.04 2.12 2.07 1aiwA8 VAL 33 HG13 0.01 -0.06 -0.26 -0.04 0.97 0.62 1aiwA8 VAL 33 HG23 0.02 0.02 -0.14 -0.04 0.95 0.81 1aiwA8 TYR 34 H 0.22 0.38 -0.12 -0.55 8.29 8.22 1aiwA8 TYR 34 HA -0.03 0.12 0.55 -0.75 4.56 4.44 1aiwA8 TYR 34 HB2 -0.29 0.07 -0.16 -0.04 3.06 2.63 1aiwA8 TYR 34 HB3 -0.31 -0.01 -0.02 -0.04 2.98 2.59 1aiwA8 TYR 34 HD2 -0.36 0.09 0.00 -0.04 7.15 6.85 1aiwA8 TYR 34 HE2 -0.20 0.03 -0.04 -0.04 6.85 6.60 1aiwA8 LYS 35 H -0.48 0.18 0.06 -0.55 8.42 7.63 1aiwA8 LYS 35 HA -0.36 0.17 0.60 -0.75 4.32 3.98 1aiwA8 LYS 35 HB2 -0.25 -0.01 0.22 -0.04 1.87 1.79 1aiwA8 LYS 35 HB3 -0.21 0.03 0.14 -0.04 1.79 1.71 1aiwA8 LYS 35 HG2 -0.53 0.04 0.04 -0.04 1.46 0.98 1aiwA8 LYS 35 HG3 -1.79 -0.05 0.03 -0.04 1.46 -0.39 1aiwA8 LYS 35 HD2 -0.29 0.01 0.01 -0.04 1.69 1.38 1aiwA8 LYS 35 HD3 -0.28 0.03 0.03 -0.04 1.68 1.43 1aiwA8 LYS 35 HE2 -0.13 -0.02 0.03 -0.04 2.99 2.83 1aiwA8 LYS 35 HE3 -0.16 0.01 0.02 -0.04 2.99 2.82 1aiwA8 GLY 36 H -0.09 0.88 0.54 -0.55 8.43 9.21 1aiwA8 GLY 36 HA2 -0.05 0.00 0.15 -0.51 4.01 3.61 1aiwA8 GLY 36 HA3 -0.05 0.01 0.23 -0.51 4.01 3.69 1aiwA8 ASN 37 H -0.03 0.66 0.05 -0.55 8.53 8.66 1aiwA8 ASN 37 HA -0.14 -0.01 0.83 -0.75 4.76 4.68 1aiwA8 ASN 37 HB2 -0.27 0.05 0.14 -0.04 2.88 2.76 1aiwA8 ASN 37 HB3 -0.39 0.17 0.22 -0.04 2.79 2.75 1aiwA8 ASN 37 HD21 -0.07 -0.03 -0.06 -0.04 7.03 6.84 1aiwA8 ASN 37 HD22 -0.12 0.00 -0.00 -0.04 7.74 7.58 1aiwA8 LEU 38 H -0.23 0.53 0.13 -0.55 8.37 8.25 1aiwA8 LEU 38 HA -0.09 0.13 0.60 -0.75 4.35 4.23 1aiwA8 LEU 38 HB2 -0.08 -0.01 -0.16 -0.04 1.64 1.35 1aiwA8 LEU 38 HB3 -0.12 -0.12 -0.09 -0.04 1.64 1.27 1aiwA8 LEU 38 HG -0.01 0.09 -0.19 -0.04 1.64 1.49 1aiwA8 LEU 38 HD13 0.01 0.01 -0.12 -0.04 0.93 0.78 1aiwA8 LEU 38 HD23 -0.02 -0.02 -0.26 -0.04 0.89 0.55 1aiwA8 TYR 39 H 0.07 0.87 0.46 -0.55 8.29 9.14 1aiwA8 TYR 39 HA 0.07 0.12 0.92 -0.75 4.56 4.91 1aiwA8 TYR 39 HB2 -0.24 0.05 -0.07 -0.04 3.06 2.76 1aiwA8 TYR 39 HB3 0.00 -0.07 -0.09 -0.04 2.98 2.78 1aiwA8 TYR 39 HD2 -0.05 -0.02 -0.20 -0.04 7.15 6.83 1aiwA8 TYR 39 HE2 -0.06 -0.06 -0.10 -0.04 6.85 6.59 1aiwA8 THR 40 H 0.36 0.64 0.28 -0.55 8.28 9.02 1aiwA8 THR 40 HA 0.37 0.23 0.79 -0.75 4.39 5.02 1aiwA8 THR 40 HB 0.13 0.03 -0.06 -0.04 4.32 4.38 1aiwA8 THR 40 HG23 0.07 0.06 -0.40 -0.04 1.22 0.91 1aiwA8 ALA 41 H 0.05 0.57 0.09 -0.55 8.40 8.57 1aiwA8 ALA 41 HA -0.69 0.28 0.66 -0.75 4.34 3.83 1aiwA8 ALA 41 HB3 -0.64 0.02 -0.25 -0.04 1.41 0.49 1aiwA8 ASN 42 H -0.69 0.49 0.23 -0.55 8.53 8.01 1aiwA8 ASN 42 HA -0.03 0.12 0.58 -0.75 4.76 4.68 1aiwA8 ASN 42 HB2 -0.95 -0.04 0.10 -0.04 2.88 1.95 1aiwA8 ASN 42 HB3 0.24 -0.01 -0.01 -0.04 2.79 2.97 1aiwA8 ASN 42 HD21 0.05 -0.01 -0.17 -0.04 7.03 6.86 1aiwA8 ASN 42 HD22 0.13 -0.04 -0.06 -0.04 7.74 7.73 1aiwA8 TRP 43 H -0.48 0.01 -0.06 -0.55 7.97 6.88 1aiwA8 TRP 43 HA -0.02 0.17 0.78 -0.75 4.62 4.79 1aiwA8 TRP 43 HB2 -0.02 0.04 0.05 -0.04 3.23 3.26 1aiwA8 TRP 43 HB3 -0.04 0.11 -0.06 -0.04 3.23 3.21 1aiwA8 TRP 43 HD1 -0.05 0.10 0.14 -0.04 7.22 7.37 1aiwA8 TRP 43 HE1 -0.08 0.02 0.07 -0.04 10.20 10.17 1aiwA8 TRP 43 HE3 -0.04 0.08 -0.26 -0.04 7.59 7.33 1aiwA8 TRP 43 HZ2 -0.05 -0.03 -0.06 -0.04 7.44 7.26 1aiwA8 TRP 43 HZ3 -0.02 0.06 -0.08 -0.04 7.13 7.04 1aiwA8 TRP 43 HH2 -0.02 -0.00 -0.25 -0.04 7.19 6.88 1aiwA8 TYR 44 H -0.16 0.25 0.11 -0.55 8.29 7.93 1aiwA8 TYR 44 HA -0.09 0.20 0.68 -0.75 4.56 4.59 1aiwA8 TYR 44 HB2 0.07 0.03 -0.26 -0.04 3.06 2.86 1aiwA8 TYR 44 HB3 0.08 -0.02 0.09 -0.04 2.98 3.08 1aiwA8 TYR 44 HD2 -0.15 -0.01 -0.14 -0.04 7.15 6.81 1aiwA8 TYR 44 HE2 -0.33 0.01 -0.09 -0.04 6.85 6.40 1aiwA8 THR 45 H -0.39 0.77 0.32 -0.55 8.28 8.43 1aiwA8 THR 45 HA -0.19 0.08 0.51 -0.75 4.39 4.03 1aiwA8 THR 45 HB -0.68 0.14 0.00 -0.04 4.32 3.74 1aiwA8 THR 45 HG23 -1.60 0.01 -0.18 -0.04 1.22 -0.59 1aiwA8 ALA 46 H -0.18 0.12 0.17 -0.55 8.40 7.96 1aiwA8 ALA 46 HA -1.47 0.12 0.71 -0.75 4.34 2.95 1aiwA8 ALA 46 HB3 -0.30 0.05 0.15 -0.04 1.41 1.28 1aiwA8 SER 47 H 0.08 -0.07 0.04 -0.55 8.46 7.97 1aiwA8 SER 47 HA 0.22 0.13 0.56 -0.75 4.49 4.65 1aiwA8 SER 47 HB2 0.11 -0.04 0.10 -0.04 3.95 4.09 1aiwA8 SER 47 HB3 0.32 0.01 -0.07 -0.04 3.93 4.15 1aiwA8 VAL 48 H 0.10 0.09 0.09 -0.55 8.24 7.97 1aiwA8 VAL 48 HA -0.48 0.13 0.31 -0.75 4.13 3.33 1aiwA8 VAL 48 HB -0.10 -0.06 0.14 -0.04 2.12 2.05 1aiwA8 VAL 48 HG13 -0.44 0.05 -0.08 -0.04 0.97 0.47 1aiwA8 VAL 48 HG23 -0.03 0.00 0.05 -0.04 0.95 0.94 1aiwA8 PRO 49 HA -2.78 0.00 0.28 -0.51 4.44 1.42 1aiwA8 PRO 49 HB2 -0.87 -0.05 -0.10 -0.04 2.28 1.22 1aiwA8 PRO 49 HB3 -1.28 0.02 -0.11 -0.04 2.02 0.60 1aiwA8 PRO 49 HG2 -0.68 0.03 -0.07 -0.04 2.03 1.27 1aiwA8 PRO 49 HG3 -1.22 0.08 -0.08 -0.04 2.03 0.76 1aiwA8 PRO 49 HD2 -1.91 0.05 0.14 -0.04 3.68 1.91 1aiwA8 PRO 49 HD3 -0.43 0.35 0.15 -0.04 3.65 3.67 1aiwA8 GLY 50 H -0.63 0.11 -0.03 -0.55 8.43 7.33 1aiwA8 GLY 50 HA2 -0.16 -0.01 0.23 -0.51 4.01 3.55 1aiwA8 GLY 50 HA3 -0.62 0.14 0.47 -0.51 4.01 3.48 1aiwA8 SER 51 H -0.20 0.51 -0.46 -0.55 8.46 7.75 1aiwA8 SER 51 HA -0.00 0.07 0.45 -0.75 4.49 4.25 1aiwA8 SER 51 HB2 -0.06 0.06 0.03 -0.04 3.95 3.94 1aiwA8 SER 51 HB3 0.08 -0.03 0.13 -0.04 3.93 4.07 1aiwA8 ASP 52 H 0.06 0.54 -0.36 -0.55 8.40 8.10 1aiwA8 ASP 52 HA 0.10 0.13 0.24 -0.75 4.63 4.35 1aiwA8 ASP 52 HB2 0.06 0.03 -0.01 -0.04 2.71 2.75 1aiwA8 ASP 52 HB3 0.08 0.06 -0.00 -0.04 2.70 2.79 1aiwA8 SER 53 H 0.10 0.09 0.15 -0.55 8.46 8.26 1aiwA8 SER 53 HA 0.21 0.03 0.38 -0.75 4.49 4.35 1aiwA8 SER 53 HB2 0.10 0.06 -0.01 -0.04 3.95 4.06 1aiwA8 SER 53 HB3 0.26 -0.00 0.11 -0.04 3.93 4.26 1aiwA8 SER 54 H -0.21 0.15 0.20 -0.55 8.46 8.06 1aiwA8 SER 54 HA -1.96 0.07 0.52 -0.75 4.49 2.36 1aiwA8 SER 54 HB2 -1.50 -0.14 0.08 -0.04 3.95 2.35 1aiwA8 SER 54 HB3 -1.07 0.04 0.12 -0.04 3.93 2.97 1aiwA8 TRP 55 H 0.00 0.76 -0.36 -0.55 7.97 7.83 1aiwA8 TRP 55 HA -0.12 0.28 0.84 -0.75 4.62 4.87 1aiwA8 TRP 55 HB2 -0.09 0.10 -0.16 -0.04 3.23 3.04 1aiwA8 TRP 55 HB3 -0.02 -0.16 -0.13 -0.04 3.23 2.88 1aiwA8 TRP 55 HD1 -0.12 0.11 -0.34 -0.04 7.22 6.82 1aiwA8 TRP 55 HE1 -0.07 0.11 -0.60 -0.04 10.20 9.60 1aiwA8 TRP 55 HE3 0.03 0.06 -0.52 -0.04 7.59 7.12 1aiwA8 TRP 55 HZ2 0.13 0.08 -0.23 -0.04 7.44 7.38 1aiwA8 TRP 55 HZ3 0.09 0.10 -0.30 -0.04 7.13 6.99 1aiwA8 TRP 55 HH2 0.31 0.00 -0.16 -0.04 7.19 7.30 1aiwA8 THR 56 H 0.33 0.60 0.19 -0.55 8.28 8.86 1aiwA8 THR 56 HA 0.15 0.06 0.69 -0.75 4.39 4.54 1aiwA8 THR 56 HB 0.10 0.07 -0.01 -0.04 4.32 4.44 1aiwA8 THR 56 HG23 0.07 0.02 -0.12 -0.04 1.22 1.15 1aiwA8 GLN 57 H 0.15 0.13 0.13 -0.55 8.47 8.34 1aiwA8 GLN 57 HA -0.06 0.09 0.76 -0.75 4.36 4.40 1aiwA8 GLN 57 HB2 0.13 -0.03 0.13 -0.04 2.15 2.34 1aiwA8 GLN 57 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1aiwA8 GLN 57 HG2 -0.25 -0.07 0.13 -0.04 2.40 2.17 1aiwA8 GLN 57 HG3 -0.86 0.04 0.04 -0.04 2.39 1.58 1aiwA8 GLN 57 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 1aiwA8 GLN 57 HE22 0.03 -0.01 0.00 -0.04 7.69 7.67 1aiwA8 VAL 58 H -0.13 0.60 0.31 -0.55 8.24 8.47 1aiwA8 VAL 58 HA -0.01 0.18 0.82 -0.75 4.13 4.37 1aiwA8 VAL 58 HB 0.00 -0.02 -0.03 -0.04 2.12 2.03 1aiwA8 VAL 58 HG13 0.04 0.02 -0.17 -0.04 0.97 0.82 1aiwA8 VAL 58 HG23 0.03 -0.02 -0.33 -0.04 0.95 0.59 1aiwA8 GLY 59 H -0.15 0.32 0.28 -0.55 8.43 8.34 1aiwA8 GLY 59 HA2 -0.06 0.07 0.32 -0.51 4.01 3.83 1aiwA8 GLY 59 HA3 -0.05 0.15 0.57 -0.51 4.01 4.17 1aiwA8 SER 60 H -0.05 0.37 0.23 -0.55 8.46 8.46 1aiwA8 SER 60 HA -0.09 0.01 0.69 -0.75 4.49 4.35 1aiwA8 SER 60 HB2 -0.07 0.06 -0.18 -0.04 3.95 3.72 1aiwA8 SER 60 HB3 -0.05 0.07 -0.09 -0.04 3.93 3.83 1aiwA8 CYS 61 H -0.04 0.10 0.10 -0.55 8.50 8.12 1aiwA8 CYS 61 HA -0.02 0.24 0.90 -0.75 4.58 4.94 1aiwA8 CYS 61 HB2 -0.03 -0.05 0.09 -0.04 2.97 2.94 1aiwA8 CYS 61 HB3 -0.02 0.04 -0.05 -0.04 2.97 2.90 1aiwA8 ASN 62 H -0.03 0.05 0.05 -0.55 8.53 8.06 1aiwA8 ASN 62 HA -0.02 0.16 0.35 -0.75 4.76 4.49 1aiwA8 ASN 62 HB2 -0.02 0.16 -0.07 -0.04 2.88 2.91 1aiwA8 ASN 62 HB3 -0.02 -0.06 -0.21 -0.04 2.79 2.46 1aiwA8 ASN 62 HD21 -0.02 0.04 0.01 -0.04 7.03 7.02 1aiwA8 ASN 62 HD22 -0.02 -0.03 0.02 -0.04 7.74 7.67