============================================================================= 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 1.316 8.022 -6.238 -99.200 -91.000 TRP 13 1.040 6.458 8.698 -1.575 -99.200 -91.000 TRP6 13 1.020 5.248 7.044 -2.808 -99.200 -91.000 TRP 18 1.040 15.554 11.288 8.276 -99.200 -91.000 TRP6 18 1.020 15.445 12.729 10.182 -99.200 -91.000 HIS 25 0.900 12.079 5.625 0.756 -99.200 -91.000 TYR 34 0.840 -3.054 5.907 -7.383 -99.200 -91.000 TYR 39 0.840 -2.979 -0.300 -3.700 -99.200 -91.000 TRP 43 1.040 10.585 -4.793 -3.168 -99.200 -91.000 TRP6 43 1.020 9.374 -6.829 -3.477 -99.200 -91.000 TYR 44 0.840 13.567 2.519 -0.887 -99.200 -91.000 TRP 55 1.040 3.444 0.085 -4.857 -99.200 -91.000 TRP6 55 1.020 3.648 1.269 -2.789 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiwA12 MET 1 HA -0.01 -0.15 0.21 -0.75 4.52 3.81 1aiwA12 MET 1 HB2 -0.07 0.04 0.02 -0.04 2.15 2.11 1aiwA12 MET 1 HB3 -0.06 0.01 0.09 -0.04 2.03 2.03 1aiwA12 MET 1 HG2 -0.08 -0.02 0.06 -0.04 2.63 2.55 1aiwA12 MET 1 HG3 -0.07 -0.01 0.12 -0.04 2.56 2.56 1aiwA12 MET 1 HE3 -0.10 -0.00 0.01 -0.04 2.10 1.96 1aiwA12 GLY 2 H -0.02 0.12 0.01 -0.55 8.43 7.99 1aiwA12 GLY 2 HA2 -0.02 0.16 0.62 -0.51 4.01 4.25 1aiwA12 GLY 2 HA3 -0.02 0.13 0.33 -0.51 4.01 3.93 1aiwA12 ASP 3 H -0.01 0.18 -0.13 -0.55 8.40 7.89 1aiwA12 ASP 3 HA -0.03 0.13 0.25 -0.75 4.63 4.22 1aiwA12 ASP 3 HB2 0.02 0.00 -0.11 -0.04 2.71 2.57 1aiwA12 ASP 3 HB3 -0.05 -0.22 -0.00 -0.04 2.70 2.39 1aiwA12 CYS 4 H -0.01 0.05 -0.31 -0.55 8.50 7.69 1aiwA12 CYS 4 HA -0.02 0.09 0.46 -0.75 4.58 4.35 1aiwA12 CYS 4 HB2 -0.00 0.02 -0.11 -0.04 2.97 2.83 1aiwA12 CYS 4 HB3 -0.01 -0.22 -0.06 -0.04 2.97 2.64 1aiwA12 ALA 5 H -0.02 -0.04 -0.43 -0.55 8.40 7.36 1aiwA12 ALA 5 HA -0.02 0.17 0.27 -0.75 4.34 4.01 1aiwA12 ALA 5 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 1aiwA12 ASN 6 H -0.02 0.04 -0.00 -0.55 8.53 8.01 1aiwA12 ASN 6 HA -0.02 0.21 0.63 -0.75 4.76 4.82 1aiwA12 ASN 6 HB2 -0.02 0.04 0.17 -0.04 2.88 3.03 1aiwA12 ASN 6 HB3 -0.02 0.11 -0.19 -0.04 2.79 2.65 1aiwA12 ASN 6 HD21 -0.01 -0.01 -0.11 -0.04 7.03 6.86 1aiwA12 ASN 6 HD22 -0.02 0.04 -0.05 -0.04 7.74 7.67 1aiwA12 ALA 7 H -0.02 -0.14 -0.01 -0.55 8.40 7.69 1aiwA12 ALA 7 HA -0.01 0.25 0.69 -0.75 4.34 4.52 1aiwA12 ALA 7 HB3 -0.00 -0.02 0.00 -0.04 1.41 1.35 1aiwA12 ASN 8 H 0.01 0.13 0.04 -0.55 8.53 8.15 1aiwA12 ASN 8 HA -0.02 0.22 0.52 -0.75 4.76 4.72 1aiwA12 ASN 8 HB2 0.04 -0.11 0.16 -0.04 2.88 2.93 1aiwA12 ASN 8 HB3 0.05 0.09 0.08 -0.04 2.79 2.97 1aiwA12 ASN 8 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 1aiwA12 ASN 8 HD22 0.01 0.62 -0.16 -0.04 7.74 8.17 1aiwA12 VAL 9 H -0.05 0.52 0.22 -0.55 8.24 8.39 1aiwA12 VAL 9 HA 0.01 0.05 0.74 -0.75 4.13 4.17 1aiwA12 VAL 9 HB -0.01 -0.22 -0.18 -0.04 2.12 1.67 1aiwA12 VAL 9 HG13 -0.05 0.11 -0.04 -0.04 0.97 0.95 1aiwA12 VAL 9 HG23 0.03 -0.04 -0.19 -0.04 0.95 0.71 1aiwA12 TYR 10 H 0.03 0.63 0.24 -0.55 8.29 8.64 1aiwA12 TYR 10 HA -0.68 -0.05 0.27 -0.75 4.56 3.35 1aiwA12 TYR 10 HB2 -0.40 0.00 0.06 -0.04 3.06 2.68 1aiwA12 TYR 10 HB3 -0.18 -0.06 0.19 -0.04 2.98 2.88 1aiwA12 TYR 10 HD2 -0.66 -0.07 -0.09 -0.04 7.15 6.28 1aiwA12 TYR 10 HE2 -0.04 0.06 -0.06 -0.04 6.85 6.77 1aiwA12 PRO 11 HA -1.59 -0.03 0.23 -0.51 4.44 2.54 1aiwA12 PRO 11 HB2 -0.63 0.05 0.11 -0.04 2.28 1.77 1aiwA12 PRO 11 HB3 -0.89 0.05 0.10 -0.04 2.02 1.24 1aiwA12 PRO 11 HG2 -0.46 0.04 0.07 -0.04 2.03 1.64 1aiwA12 PRO 11 HG3 -1.11 0.01 -0.01 -0.04 2.03 0.89 1aiwA12 PRO 11 HD2 -0.43 0.10 0.23 -0.04 3.68 3.53 1aiwA12 PRO 11 HD3 -0.53 0.18 0.47 -0.04 3.65 3.73 1aiwA12 ASN 12 H -0.40 0.73 0.03 -0.55 8.53 8.34 1aiwA12 ASN 12 HA -0.25 0.09 0.44 -0.75 4.76 4.28 1aiwA12 ASN 12 HB2 -0.13 -0.18 0.15 -0.04 2.88 2.69 1aiwA12 ASN 12 HB3 -0.10 0.02 0.11 -0.04 2.79 2.77 1aiwA12 ASN 12 HD21 -0.10 0.04 0.06 -0.04 7.03 6.99 1aiwA12 ASN 12 HD22 -0.09 -0.15 0.14 -0.04 7.74 7.61 1aiwA12 TRP 13 H -0.49 0.56 -0.06 -0.55 7.97 7.43 1aiwA12 TRP 13 HA 0.04 -0.04 0.16 -0.75 4.62 4.03 1aiwA12 TRP 13 HB2 -0.07 -0.04 -0.05 -0.04 3.23 3.03 1aiwA12 TRP 13 HB3 -0.04 0.02 -0.20 -0.04 3.23 2.97 1aiwA12 TRP 13 HD1 -0.02 -0.04 -0.43 -0.04 7.22 6.69 1aiwA12 TRP 13 HE1 0.05 0.06 -0.07 -0.04 10.20 10.20 1aiwA12 TRP 13 HE3 0.25 -0.01 -0.20 -0.04 7.59 7.59 1aiwA12 TRP 13 HZ2 0.24 0.23 -0.03 -0.04 7.44 7.84 1aiwA12 TRP 13 HZ3 0.38 -0.06 -0.22 -0.04 7.13 7.18 1aiwA12 TRP 13 HH2 0.41 0.01 -0.46 -0.04 7.19 7.11 1aiwA12 VAL 14 H 0.24 0.05 0.11 -0.55 8.24 8.10 1aiwA12 VAL 14 HA 0.05 0.13 0.50 -0.75 4.13 4.06 1aiwA12 VAL 14 HB 0.05 -0.08 0.13 -0.04 2.12 2.18 1aiwA12 VAL 14 HG13 0.02 -0.01 0.04 -0.04 0.97 0.98 1aiwA12 VAL 14 HG23 0.12 -0.06 0.13 -0.04 0.95 1.10 1aiwA12 SER 15 H -0.03 0.23 0.00 -0.55 8.46 8.12 1aiwA12 SER 15 HA -0.11 0.31 0.58 -0.75 4.49 4.51 1aiwA12 SER 15 HB2 -0.16 -0.05 -0.15 -0.04 3.95 3.55 1aiwA12 SER 15 HB3 -0.10 -0.02 -0.16 -0.04 3.93 3.62 1aiwA12 LYS 16 H -0.19 0.48 0.09 -0.55 8.42 8.25 1aiwA12 LYS 16 HA -0.08 0.07 0.60 -0.75 4.32 4.15 1aiwA12 LYS 16 HB2 -0.26 0.21 -0.19 -0.04 1.87 1.60 1aiwA12 LYS 16 HB3 -0.05 -0.32 -0.01 -0.04 1.79 1.37 1aiwA12 LYS 16 HG2 0.05 0.08 -0.03 -0.04 1.46 1.53 1aiwA12 LYS 16 HG3 -0.01 -0.17 -0.02 -0.04 1.46 1.22 1aiwA12 LYS 16 HD2 0.51 -0.10 -0.08 -0.04 1.69 1.98 1aiwA12 LYS 16 HD3 0.29 -0.03 -0.31 -0.04 1.68 1.60 1aiwA12 LYS 16 HE2 0.15 0.06 -0.03 -0.04 2.99 3.13 1aiwA12 LYS 16 HE3 0.18 -0.02 -0.01 -0.04 2.99 3.09 1aiwA12 ASP 17 H -0.00 0.22 -0.09 -0.55 8.40 7.98 1aiwA12 ASP 17 HA 0.28 0.05 0.25 -0.75 4.63 4.47 1aiwA12 ASP 17 HB2 0.31 0.24 0.18 -0.04 2.71 3.40 1aiwA12 ASP 17 HB3 0.39 -0.12 -0.05 -0.04 2.70 2.88 1aiwA12 TRP 18 H 0.46 0.16 0.09 -0.55 7.97 8.13 1aiwA12 TRP 18 HA 0.02 0.22 0.71 -0.75 4.62 4.82 1aiwA12 TRP 18 HB2 0.02 -0.02 0.15 -0.04 3.23 3.33 1aiwA12 TRP 18 HB3 0.03 0.08 -0.01 -0.04 3.23 3.29 1aiwA12 TRP 18 HD1 0.03 0.01 -0.04 -0.04 7.22 7.18 1aiwA12 TRP 18 HE1 0.02 0.08 -0.04 -0.04 10.20 10.23 1aiwA12 TRP 18 HE3 0.01 -0.01 0.07 -0.04 7.59 7.62 1aiwA12 TRP 18 HZ2 0.01 0.07 -0.13 -0.04 7.44 7.36 1aiwA12 TRP 18 HZ3 0.01 0.07 0.03 -0.04 7.13 7.20 1aiwA12 TRP 18 HH2 0.01 0.08 -0.06 -0.04 7.19 7.18 1aiwA12 ALA 19 H 0.25 0.13 0.16 -0.55 8.40 8.40 1aiwA12 ALA 19 HA -0.15 0.19 0.48 -0.75 4.34 4.10 1aiwA12 ALA 19 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 1aiwA12 GLY 20 H -0.67 -0.01 0.07 -0.55 8.43 7.27 1aiwA12 GLY 20 HA2 -0.49 0.10 0.35 -0.51 4.01 3.46 1aiwA12 GLY 20 HA3 -1.13 -0.04 0.28 -0.51 4.01 2.61 1aiwA12 GLY 21 H -2.62 -0.13 -0.47 -0.55 8.43 4.66 1aiwA12 GLY 21 HA2 -0.31 0.02 0.41 -0.51 4.01 3.62 1aiwA12 GLY 21 HA3 -0.53 -0.05 0.22 -0.51 4.01 3.14 1aiwA12 GLN 22 H -0.06 -0.00 0.12 -0.55 8.47 7.98 1aiwA12 GLN 22 HA -0.09 0.13 0.48 -0.75 4.36 4.13 1aiwA12 GLN 22 HB2 -0.03 0.02 0.12 -0.04 2.15 2.23 1aiwA12 GLN 22 HB3 -0.02 -0.08 0.13 -0.04 2.02 2.01 1aiwA12 GLN 22 HG2 0.03 0.26 -0.15 -0.04 2.40 2.49 1aiwA12 GLN 22 HG3 0.02 -0.06 0.00 -0.04 2.39 2.31 1aiwA12 GLN 22 HE21 0.08 -0.11 -0.13 -0.04 6.97 6.76 1aiwA12 GLN 22 HE22 0.08 0.49 -0.22 -0.04 7.69 7.99 1aiwA12 PRO 23 HA -0.01 0.00 -0.18 -0.51 4.44 3.74 1aiwA12 PRO 23 HB2 0.17 -0.03 -0.05 -0.04 2.28 2.34 1aiwA12 PRO 23 HB3 0.15 0.03 -0.21 -0.04 2.02 1.95 1aiwA12 PRO 23 HG2 -0.03 -0.02 -0.00 -0.04 2.03 1.94 1aiwA12 PRO 23 HG3 -0.02 0.14 -0.09 -0.04 2.03 2.02 1aiwA12 PRO 23 HD2 -0.01 0.06 0.15 -0.04 3.68 3.83 1aiwA12 PRO 23 HD3 -0.05 0.10 0.18 -0.04 3.65 3.84 1aiwA12 THR 24 H -0.03 0.39 0.34 -0.55 8.28 8.43 1aiwA12 THR 24 HA 0.21 0.13 0.78 -0.75 4.39 4.75 1aiwA12 THR 24 HB 0.00 0.07 0.12 -0.04 4.32 4.47 1aiwA12 THR 24 HG23 0.19 -0.04 0.05 -0.04 1.22 1.38 1aiwA12 HIS 25 H -0.44 0.42 0.35 -0.55 8.41 8.20 1aiwA12 HIS 25 HA -2.01 0.06 0.60 -0.75 4.63 2.53 1aiwA12 HIS 25 HB2 -0.77 0.01 -0.10 -0.04 3.26 2.36 1aiwA12 HIS 25 HB3 -0.47 0.19 -0.31 -0.04 3.20 2.56 1aiwA12 HIS 25 HD2 -0.91 -0.02 -0.75 -0.04 6.97 5.25 1aiwA12 HIS 25 HE1 0.03 0.10 -0.18 -0.04 7.75 7.65 1aiwA12 ASN 26 H -0.58 0.72 0.33 -0.55 8.53 8.46 1aiwA12 ASN 26 HA -0.03 0.04 0.82 -0.75 4.76 4.84 1aiwA12 ASN 26 HB2 0.54 -0.03 -0.05 -0.04 2.88 3.30 1aiwA12 ASN 26 HB3 -0.06 -0.03 0.07 -0.04 2.79 2.73 1aiwA12 ASN 26 HD21 0.28 0.21 -0.94 -0.04 7.03 6.54 1aiwA12 ASN 26 HD22 0.43 -0.01 -0.35 -0.04 7.74 7.76 1aiwA12 GLU 27 H -0.07 0.15 0.11 -0.55 8.60 8.24 1aiwA12 GLU 27 HA -0.15 0.16 0.78 -0.75 4.29 4.33 1aiwA12 GLU 27 HB2 -0.03 -0.04 0.03 -0.04 2.09 2.01 1aiwA12 GLU 27 HB3 0.02 0.12 -0.04 -0.04 1.99 2.05 1aiwA12 GLU 27 HG2 0.07 0.06 0.12 -0.04 2.34 2.56 1aiwA12 GLU 27 HG3 -0.17 -0.05 -0.05 -0.04 2.34 2.02 1aiwA12 ALA 28 H 0.02 0.51 0.13 -0.55 8.40 8.51 1aiwA12 ALA 28 HA -0.04 -0.05 -0.21 -0.75 4.34 3.28 1aiwA12 ALA 28 HB3 0.07 0.01 0.04 -0.04 1.41 1.49 1aiwA12 GLY 29 H -0.00 0.69 0.23 -0.55 8.43 8.80 1aiwA12 GLY 29 HA2 0.03 -0.01 0.34 -0.51 4.01 3.86 1aiwA12 GLY 29 HA3 0.03 0.07 0.49 -0.51 4.01 4.08 1aiwA12 GLN 30 H 0.02 0.64 -0.25 -0.55 8.47 8.34 1aiwA12 GLN 30 HA 0.06 0.08 0.62 -0.75 4.36 4.36 1aiwA12 GLN 30 HB2 0.06 -0.11 0.11 -0.04 2.15 2.16 1aiwA12 GLN 30 HB3 0.07 0.01 0.11 -0.04 2.02 2.17 1aiwA12 GLN 30 HG2 0.02 0.19 -0.13 -0.04 2.40 2.44 1aiwA12 GLN 30 HG3 0.00 -0.18 0.03 -0.04 2.39 2.20 1aiwA12 GLN 30 HE21 0.02 -0.00 -0.05 -0.04 6.97 6.90 1aiwA12 GLN 30 HE22 0.02 -0.03 -0.07 -0.04 7.69 7.57 1aiwA12 SER 31 H 0.09 0.11 0.23 -0.55 8.46 8.34 1aiwA12 SER 31 HA 0.17 0.21 0.87 -0.75 4.49 4.98 1aiwA12 SER 31 HB2 0.07 -0.01 0.07 -0.04 3.95 4.04 1aiwA12 SER 31 HB3 0.07 0.03 0.04 -0.04 3.93 4.03 1aiwA12 ILE 32 H 0.16 0.71 0.31 -0.55 8.25 8.88 1aiwA12 ILE 32 HA 0.11 0.27 0.56 -0.75 4.18 4.36 1aiwA12 ILE 32 HB 0.37 -0.08 -0.45 -0.04 1.89 1.69 1aiwA12 ILE 32 HG12 0.21 0.20 0.09 -0.04 1.49 1.95 1aiwA12 ILE 32 HG13 0.58 -0.15 -0.17 -0.04 1.21 1.42 1aiwA12 ILE 32 HG23 -0.11 -0.03 -0.27 -0.04 0.93 0.48 1aiwA12 ILE 32 HD13 0.01 0.00 -0.47 -0.04 0.88 0.38 1aiwA12 VAL 33 H 0.05 0.66 0.35 -0.55 8.24 8.75 1aiwA12 VAL 33 HA 0.10 0.31 0.99 -0.75 4.13 4.77 1aiwA12 VAL 33 HB 0.03 -0.11 -0.12 -0.04 2.12 1.87 1aiwA12 VAL 33 HG13 0.00 -0.02 -0.41 -0.04 0.97 0.50 1aiwA12 VAL 33 HG23 0.01 0.01 -0.21 -0.04 0.95 0.73 1aiwA12 TYR 34 H 0.17 0.87 0.17 -0.55 8.29 8.95 1aiwA12 TYR 34 HA -0.02 0.00 0.54 -0.75 4.56 4.34 1aiwA12 TYR 34 HB2 -0.25 0.02 -0.14 -0.04 3.06 2.65 1aiwA12 TYR 34 HB3 -0.15 0.09 -0.01 -0.04 2.98 2.88 1aiwA12 TYR 34 HD2 -0.16 0.12 0.03 -0.04 7.15 7.10 1aiwA12 TYR 34 HE2 -0.05 0.02 -0.04 -0.04 6.85 6.75 1aiwA12 LYS 35 H -0.27 0.17 0.11 -0.55 8.42 7.88 1aiwA12 LYS 35 HA -0.21 0.05 0.34 -0.75 4.32 3.75 1aiwA12 LYS 35 HB2 -0.31 0.11 -0.05 -0.04 1.87 1.58 1aiwA12 LYS 35 HB3 -0.25 0.04 0.20 -0.04 1.79 1.74 1aiwA12 LYS 35 HG2 -1.98 -0.08 -0.13 -0.04 1.46 -0.77 1aiwA12 LYS 35 HG3 -0.69 0.06 -0.03 -0.04 1.46 0.76 1aiwA12 LYS 35 HD2 -0.39 -0.06 0.10 -0.04 1.69 1.29 1aiwA12 LYS 35 HD3 -0.49 0.04 0.02 -0.04 1.68 1.22 1aiwA12 LYS 35 HE2 -0.19 0.02 0.03 -0.04 2.99 2.80 1aiwA12 LYS 35 HE3 -0.19 0.01 0.07 -0.04 2.99 2.84 1aiwA12 GLY 36 H -0.05 -0.10 -0.59 -0.55 8.43 7.15 1aiwA12 GLY 36 HA2 -0.04 0.07 0.14 -0.51 4.01 3.67 1aiwA12 GLY 36 HA3 -0.06 0.22 0.53 -0.51 4.01 4.19 1aiwA12 ASN 37 H -0.05 0.40 -0.35 -0.55 8.53 7.99 1aiwA12 ASN 37 HA -0.16 0.06 0.72 -0.75 4.76 4.63 1aiwA12 ASN 37 HB2 -0.07 0.05 0.09 -0.04 2.88 2.91 1aiwA12 ASN 37 HB3 -0.57 0.05 0.06 -0.04 2.79 2.29 1aiwA12 ASN 37 HD21 -0.02 -0.02 0.01 -0.04 7.03 6.96 1aiwA12 ASN 37 HD22 0.07 -0.02 0.01 -0.04 7.74 7.75 1aiwA12 LEU 38 H -0.24 0.63 0.23 -0.55 8.37 8.43 1aiwA12 LEU 38 HA -0.06 0.07 0.58 -0.75 4.35 4.18 1aiwA12 LEU 38 HB2 -0.08 -0.03 -0.22 -0.04 1.64 1.27 1aiwA12 LEU 38 HB3 -0.13 -0.09 -0.28 -0.04 1.64 1.09 1aiwA12 LEU 38 HG -0.02 0.11 -0.26 -0.04 1.64 1.43 1aiwA12 LEU 38 HD13 -0.00 -0.00 -0.14 -0.04 0.93 0.74 1aiwA12 LEU 38 HD23 -0.03 -0.03 -0.32 -0.04 0.89 0.47 1aiwA12 TYR 39 H 0.09 0.78 0.42 -0.55 8.29 9.03 1aiwA12 TYR 39 HA 0.04 0.16 0.92 -0.75 4.56 4.92 1aiwA12 TYR 39 HB2 -0.23 0.03 -0.07 -0.04 3.06 2.76 1aiwA12 TYR 39 HB3 0.07 -0.09 -0.08 -0.04 2.98 2.83 1aiwA12 TYR 39 HD2 -0.07 0.01 -0.30 -0.04 7.15 6.75 1aiwA12 TYR 39 HE2 -0.04 0.06 -0.09 -0.04 6.85 6.74 1aiwA12 THR 40 H 0.34 0.56 0.28 -0.55 8.28 8.91 1aiwA12 THR 40 HA 0.28 0.24 0.61 -0.75 4.39 4.77 1aiwA12 THR 40 HB 0.10 0.01 -0.07 -0.04 4.32 4.33 1aiwA12 THR 40 HG23 0.07 0.06 -0.29 -0.04 1.22 1.01 1aiwA12 ALA 41 H 0.11 0.53 0.06 -0.55 8.40 8.55 1aiwA12 ALA 41 HA -0.32 0.02 0.68 -0.75 4.34 3.97 1aiwA12 ALA 41 HB3 -0.56 0.01 -0.33 -0.04 1.41 0.49 1aiwA12 ASN 42 H -0.66 0.05 0.00 -0.55 8.53 7.37 1aiwA12 ASN 42 HA -0.08 0.17 0.58 -0.75 4.76 4.67 1aiwA12 ASN 42 HB2 -1.35 -0.06 0.05 -0.04 2.88 1.48 1aiwA12 ASN 42 HB3 0.04 0.06 -0.01 -0.04 2.79 2.84 1aiwA12 ASN 42 HD21 -0.04 0.05 -0.08 -0.04 7.03 6.92 1aiwA12 ASN 42 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.69 1aiwA12 TRP 43 H -0.60 -0.06 -0.07 -0.55 7.97 6.69 1aiwA12 TRP 43 HA -0.03 0.22 0.86 -0.75 4.62 4.92 1aiwA12 TRP 43 HB2 -0.03 0.06 0.06 -0.04 3.23 3.28 1aiwA12 TRP 43 HB3 -0.04 0.09 -0.01 -0.04 3.23 3.23 1aiwA12 TRP 43 HD1 -0.09 0.12 0.19 -0.04 7.22 7.40 1aiwA12 TRP 43 HE1 -0.11 0.22 0.21 -0.04 10.20 10.47 1aiwA12 TRP 43 HE3 -0.04 0.07 -0.21 -0.04 7.59 7.37 1aiwA12 TRP 43 HZ2 -0.06 0.05 -0.05 -0.04 7.44 7.34 1aiwA12 TRP 43 HZ3 -0.02 0.03 -0.03 -0.04 7.13 7.07 1aiwA12 TRP 43 HH2 -0.02 0.02 -0.02 -0.04 7.19 7.13 1aiwA12 TYR 44 H 0.08 0.29 0.16 -0.55 8.29 8.27 1aiwA12 TYR 44 HA -0.16 0.24 0.72 -0.75 4.56 4.60 1aiwA12 TYR 44 HB2 0.00 0.03 -0.26 -0.04 3.06 2.78 1aiwA12 TYR 44 HB3 0.02 -0.01 0.04 -0.04 2.98 2.99 1aiwA12 TYR 44 HD2 -0.18 -0.02 -0.20 -0.04 7.15 6.70 1aiwA12 TYR 44 HE2 -0.37 0.01 -0.10 -0.04 6.85 6.34 1aiwA12 THR 45 H -0.47 0.71 0.28 -0.55 8.28 8.25 1aiwA12 THR 45 HA -0.15 0.11 0.41 -0.75 4.39 4.00 1aiwA12 THR 45 HB -0.61 0.27 0.04 -0.04 4.32 3.98 1aiwA12 THR 45 HG23 -1.90 -0.06 -0.24 -0.04 1.22 -1.01 1aiwA12 ALA 46 H -0.11 0.16 0.08 -0.55 8.40 7.98 1aiwA12 ALA 46 HA -1.34 0.06 0.51 -0.75 4.34 2.82 1aiwA12 ALA 46 HB3 -0.36 0.04 0.15 -0.04 1.41 1.20 1aiwA12 SER 47 H 0.34 -0.02 -0.04 -0.55 8.46 8.20 1aiwA12 SER 47 HA 0.24 0.21 0.64 -0.75 4.49 4.83 1aiwA12 SER 47 HB2 0.17 0.12 0.10 -0.04 3.95 4.29 1aiwA12 SER 47 HB3 0.15 0.02 0.08 -0.04 3.93 4.13 1aiwA12 VAL 48 H 0.23 0.18 -0.04 -0.55 8.24 8.06 1aiwA12 VAL 48 HA -0.97 0.20 0.55 -0.75 4.13 3.16 1aiwA12 VAL 48 HB -0.16 -0.07 0.07 -0.04 2.12 1.92 1aiwA12 VAL 48 HG13 -0.54 0.03 -0.12 -0.04 0.97 0.29 1aiwA12 VAL 48 HG23 -0.05 0.01 -0.22 -0.04 0.95 0.65 1aiwA12 PRO 49 HA -2.93 -0.08 0.30 -0.51 4.44 1.23 1aiwA12 PRO 49 HB2 -0.90 0.05 -0.06 -0.04 2.28 1.33 1aiwA12 PRO 49 HB3 -1.32 0.05 -0.15 -0.04 2.02 0.56 1aiwA12 PRO 49 HG2 -0.66 0.08 -0.17 -0.04 2.03 1.23 1aiwA12 PRO 49 HG3 -1.49 0.01 -0.17 -0.04 2.03 0.34 1aiwA12 PRO 49 HD2 -1.77 0.15 0.05 -0.04 3.68 2.08 1aiwA12 PRO 49 HD3 -0.80 0.15 -0.16 -0.04 3.65 2.80 1aiwA12 GLY 50 H -0.68 0.10 0.08 -0.55 8.43 7.38 1aiwA12 GLY 50 HA2 -0.13 0.03 0.28 -0.51 4.01 3.68 1aiwA12 GLY 50 HA3 -0.36 0.19 0.69 -0.51 4.01 4.02 1aiwA12 SER 51 H -0.18 0.60 -0.16 -0.55 8.46 8.17 1aiwA12 SER 51 HA 0.02 0.08 0.42 -0.75 4.49 4.25 1aiwA12 SER 51 HB2 -0.04 0.01 0.02 -0.04 3.95 3.90 1aiwA12 SER 51 HB3 0.02 -0.01 0.18 -0.04 3.93 4.08 1aiwA12 ASP 52 H 0.09 0.56 0.08 -0.55 8.40 8.57 1aiwA12 ASP 52 HA 0.09 0.11 0.24 -0.75 4.63 4.32 1aiwA12 ASP 52 HB2 0.08 0.12 0.01 -0.04 2.71 2.89 1aiwA12 ASP 52 HB3 0.09 -0.04 0.16 -0.04 2.70 2.86 1aiwA12 SER 53 H 0.09 0.16 0.14 -0.55 8.46 8.30 1aiwA12 SER 53 HA 0.07 0.05 0.43 -0.75 4.49 4.29 1aiwA12 SER 53 HB2 0.12 0.19 -0.25 -0.04 3.95 3.98 1aiwA12 SER 53 HB3 -0.16 -0.02 0.10 -0.04 3.93 3.81 1aiwA12 SER 54 H -0.20 0.69 -0.49 -0.55 8.46 7.91 1aiwA12 SER 54 HA -1.04 0.08 0.34 -0.75 4.49 3.11 1aiwA12 SER 54 HB2 -2.46 0.13 0.20 -0.04 3.95 1.78 1aiwA12 SER 54 HB3 -1.16 -0.03 -0.26 -0.04 3.93 2.44 1aiwA12 TRP 55 H -0.77 0.05 0.05 -0.55 7.97 6.76 1aiwA12 TRP 55 HA -0.12 0.10 0.34 -0.75 4.62 4.18 1aiwA12 TRP 55 HB2 -0.14 0.13 0.02 -0.04 3.23 3.20 1aiwA12 TRP 55 HB3 -0.12 0.03 -0.10 -0.04 3.23 2.99 1aiwA12 TRP 55 HD1 -0.15 0.28 -0.21 -0.04 7.22 7.09 1aiwA12 TRP 55 HE1 -0.10 -0.19 -0.28 -0.04 10.20 9.59 1aiwA12 TRP 55 HE3 -0.02 0.10 -0.40 -0.04 7.59 7.24 1aiwA12 TRP 55 HZ2 0.08 -0.03 -0.37 -0.04 7.44 7.08 1aiwA12 TRP 55 HZ3 0.07 0.09 -0.32 -0.04 7.13 6.92 1aiwA12 TRP 55 HH2 0.28 0.05 -0.20 -0.04 7.19 7.27 1aiwA12 THR 56 H 0.26 0.63 0.26 -0.55 8.28 8.89 1aiwA12 THR 56 HA 0.13 0.09 0.80 -0.75 4.39 4.66 1aiwA12 THR 56 HB 0.07 0.03 0.09 -0.04 4.32 4.46 1aiwA12 THR 56 HG23 0.05 0.02 -0.07 -0.04 1.22 1.17 1aiwA12 GLN 57 H 0.15 0.15 0.18 -0.55 8.47 8.40 1aiwA12 GLN 57 HA -0.19 0.12 0.75 -0.75 4.36 4.28 1aiwA12 GLN 57 HB2 0.08 -0.02 0.13 -0.04 2.15 2.30 1aiwA12 GLN 57 HB3 -0.03 -0.00 0.11 -0.04 2.02 2.06 1aiwA12 GLN 57 HG2 -0.27 -0.12 0.12 -0.04 2.40 2.09 1aiwA12 GLN 57 HG3 -0.92 0.07 0.07 -0.04 2.39 1.57 1aiwA12 GLN 57 HE21 -0.00 -0.00 0.00 -0.04 6.97 6.93 1aiwA12 GLN 57 HE22 -0.07 -0.00 -0.02 -0.04 7.69 7.55 1aiwA12 VAL 58 H -0.18 0.66 0.33 -0.55 8.24 8.50 1aiwA12 VAL 58 HA -0.03 0.16 0.77 -0.75 4.13 4.28 1aiwA12 VAL 58 HB -0.02 -0.02 -0.03 -0.04 2.12 2.01 1aiwA12 VAL 58 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 1aiwA12 VAL 58 HG23 0.01 0.01 -0.36 -0.04 0.95 0.57 1aiwA12 GLY 59 H -0.18 0.30 0.27 -0.55 8.43 8.28 1aiwA12 GLY 59 HA2 -0.08 0.05 0.31 -0.51 4.01 3.78 1aiwA12 GLY 59 HA3 -0.07 0.16 0.66 -0.51 4.01 4.25 1aiwA12 SER 60 H -0.06 0.37 0.20 -0.55 8.46 8.41 1aiwA12 SER 60 HA -0.10 0.02 0.88 -0.75 4.49 4.53 1aiwA12 SER 60 HB2 -0.06 -0.03 -0.03 -0.04 3.95 3.80 1aiwA12 SER 60 HB3 -0.07 0.23 -0.05 -0.04 3.93 4.00 1aiwA12 CYS 61 H -0.05 0.63 0.26 -0.55 8.50 8.79 1aiwA12 CYS 61 HA -0.03 0.02 0.52 -0.75 4.58 4.34 1aiwA12 CYS 61 HB2 -0.03 0.04 0.21 -0.04 2.97 3.15 1aiwA12 CYS 61 HB3 -0.02 0.18 -0.05 -0.04 2.97 3.04 1aiwA12 ASN 62 H -0.04 0.37 -0.02 -0.55 8.53 8.29 1aiwA12 ASN 62 HA -0.03 0.15 0.36 -0.75 4.76 4.49 1aiwA12 ASN 62 HB2 -0.02 -0.01 0.07 -0.04 2.88 2.88 1aiwA12 ASN 62 HB3 -0.02 0.11 -0.22 -0.04 2.79 2.62 1aiwA12 ASN 62 HD21 -0.03 0.40 0.20 -0.04 7.03 7.56 1aiwA12 ASN 62 HD22 -0.03 0.11 0.17 -0.04 7.74 7.95