============================================================================= 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 1.798 8.480 -6.396 -99.200 -91.000 TRP 13 1.040 6.508 8.959 -1.207 -99.200 -91.000 TRP6 13 1.020 5.339 7.299 -2.437 -99.200 -91.000 TRP 18 1.040 17.646 11.217 6.374 -99.200 -91.000 TRP6 18 1.020 17.645 12.888 8.085 -99.200 -91.000 HIS 25 0.900 11.993 5.554 1.014 -99.200 -91.000 TYR 34 0.840 -3.095 5.691 -7.766 -99.200 -91.000 TYR 39 0.840 -3.027 0.018 -3.851 -99.200 -91.000 TRP 43 1.040 11.308 -4.464 -2.176 -99.200 -91.000 TRP6 43 1.020 10.041 -6.342 -2.925 -99.200 -91.000 TYR 44 0.840 13.885 2.425 0.029 -99.200 -91.000 TRP 55 1.040 3.720 0.294 -4.379 -99.200 -91.000 TRP6 55 1.020 3.424 1.340 -2.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiwA17 MET 1 HA -0.04 -0.09 0.13 -0.75 4.52 3.77 1aiwA17 MET 1 HB2 -0.05 -0.12 0.09 -0.04 2.15 2.03 1aiwA17 MET 1 HB3 -0.05 0.03 0.05 -0.04 2.03 2.02 1aiwA17 MET 1 HG2 -0.04 0.01 -0.02 -0.04 2.63 2.54 1aiwA17 MET 1 HG3 -0.03 0.01 -0.03 -0.04 2.56 2.46 1aiwA17 MET 1 HE3 -0.03 0.00 -0.05 -0.04 2.10 1.99 1aiwA17 GLY 2 H -0.04 0.10 0.05 -0.55 8.43 7.99 1aiwA17 GLY 2 HA2 -0.03 -0.03 0.12 -0.51 4.01 3.57 1aiwA17 GLY 2 HA3 -0.03 0.26 0.26 -0.51 4.01 3.99 1aiwA17 ASP 3 H -0.03 0.07 -0.23 -0.55 8.40 7.66 1aiwA17 ASP 3 HA -0.05 0.18 0.17 -0.75 4.63 4.18 1aiwA17 ASP 3 HB2 -0.01 0.03 -0.09 -0.04 2.71 2.60 1aiwA17 ASP 3 HB3 -0.06 -0.24 -0.04 -0.04 2.70 2.32 1aiwA17 CYS 4 H -0.02 0.03 -0.46 -0.55 8.50 7.50 1aiwA17 CYS 4 HA -0.03 0.05 0.65 -0.75 4.58 4.50 1aiwA17 CYS 4 HB2 -0.02 0.06 -0.09 -0.04 2.97 2.88 1aiwA17 CYS 4 HB3 -0.02 -0.16 0.01 -0.04 2.97 2.77 1aiwA17 ALA 5 H -0.02 -0.08 -0.22 -0.55 8.40 7.53 1aiwA17 ALA 5 HA -0.02 0.15 0.33 -0.75 4.34 4.05 1aiwA17 ALA 5 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1aiwA17 ASN 6 H -0.02 -0.11 0.13 -0.55 8.53 7.99 1aiwA17 ASN 6 HA -0.02 0.15 0.61 -0.75 4.76 4.75 1aiwA17 ASN 6 HB2 -0.01 0.02 0.11 -0.04 2.88 2.95 1aiwA17 ASN 6 HB3 -0.02 0.11 -0.18 -0.04 2.79 2.67 1aiwA17 ASN 6 HD21 -0.01 0.03 -0.08 -0.04 7.03 6.93 1aiwA17 ASN 6 HD22 -0.01 0.01 -0.18 -0.04 7.74 7.52 1aiwA17 ALA 7 H -0.01 -0.17 0.08 -0.55 8.40 7.75 1aiwA17 ALA 7 HA -0.00 0.18 0.50 -0.75 4.34 4.27 1aiwA17 ALA 7 HB3 0.00 0.01 -0.00 -0.04 1.41 1.38 1aiwA17 ASN 8 H 0.01 0.15 0.12 -0.55 8.53 8.26 1aiwA17 ASN 8 HA -0.01 0.06 0.36 -0.75 4.76 4.42 1aiwA17 ASN 8 HB2 0.06 -0.10 0.16 -0.04 2.88 2.95 1aiwA17 ASN 8 HB3 0.05 0.22 0.03 -0.04 2.79 3.04 1aiwA17 ASN 8 HD21 0.03 -0.05 -0.00 -0.04 7.03 6.96 1aiwA17 ASN 8 HD22 0.05 0.62 0.03 -0.04 7.74 8.40 1aiwA17 VAL 9 H -0.04 0.17 0.22 -0.55 8.24 8.03 1aiwA17 VAL 9 HA 0.02 0.16 0.81 -0.75 4.13 4.36 1aiwA17 VAL 9 HB -0.02 -0.08 0.04 -0.04 2.12 2.02 1aiwA17 VAL 9 HG13 -0.07 -0.02 0.08 -0.04 0.97 0.91 1aiwA17 VAL 9 HG23 0.00 0.05 -0.04 -0.04 0.95 0.92 1aiwA17 TYR 10 H 0.07 0.57 0.28 -0.55 8.29 8.67 1aiwA17 TYR 10 HA -0.71 -0.05 0.35 -0.75 4.56 3.40 1aiwA17 TYR 10 HB2 -0.36 0.02 0.07 -0.04 3.06 2.75 1aiwA17 TYR 10 HB3 -0.16 0.03 0.23 -0.04 2.98 3.03 1aiwA17 TYR 10 HD2 -0.58 -0.04 -0.03 -0.04 7.15 6.46 1aiwA17 TYR 10 HE2 -0.02 0.03 -0.06 -0.04 6.85 6.77 1aiwA17 PRO 11 HA -1.84 0.00 0.25 -0.51 4.44 2.34 1aiwA17 PRO 11 HB2 -0.85 0.03 0.16 -0.04 2.28 1.59 1aiwA17 PRO 11 HB3 -0.60 0.05 0.07 -0.04 2.02 1.49 1aiwA17 PRO 11 HG2 -0.38 0.04 0.01 -0.04 2.03 1.66 1aiwA17 PRO 11 HG3 -0.37 0.03 0.06 -0.04 2.03 1.71 1aiwA17 PRO 11 HD2 -0.46 0.10 0.32 -0.04 3.68 3.60 1aiwA17 PRO 11 HD3 -0.88 0.09 0.08 -0.04 3.65 2.90 1aiwA17 ASN 12 H -0.37 0.73 0.10 -0.55 8.53 8.44 1aiwA17 ASN 12 HA -0.17 0.12 0.54 -0.75 4.76 4.50 1aiwA17 ASN 12 HB2 -0.10 -0.15 0.13 -0.04 2.88 2.73 1aiwA17 ASN 12 HB3 -0.06 0.01 0.15 -0.04 2.79 2.84 1aiwA17 ASN 12 HD21 -0.10 -0.01 0.02 -0.04 7.03 6.90 1aiwA17 ASN 12 HD22 -0.08 -0.27 0.11 -0.04 7.74 7.47 1aiwA17 TRP 13 H -0.13 0.64 -0.41 -0.55 7.97 7.52 1aiwA17 TRP 13 HA 0.07 -0.03 0.20 -0.75 4.62 4.11 1aiwA17 TRP 13 HB2 -0.05 0.02 -0.06 -0.04 3.23 3.10 1aiwA17 TRP 13 HB3 -0.04 0.10 -0.05 -0.04 3.23 3.19 1aiwA17 TRP 13 HD1 -0.01 0.02 -0.35 -0.04 7.22 6.84 1aiwA17 TRP 13 HE1 0.09 0.04 -0.07 -0.04 10.20 10.21 1aiwA17 TRP 13 HE3 0.24 -0.00 -0.19 -0.04 7.59 7.59 1aiwA17 TRP 13 HZ2 0.30 0.14 0.03 -0.04 7.44 7.86 1aiwA17 TRP 13 HZ3 0.44 -0.01 -0.14 -0.04 7.13 7.38 1aiwA17 TRP 13 HH2 0.16 0.18 -0.36 -0.04 7.19 7.13 1aiwA17 VAL 14 H 0.23 0.07 0.14 -0.55 8.24 8.13 1aiwA17 VAL 14 HA 0.06 0.14 0.56 -0.75 4.13 4.13 1aiwA17 VAL 14 HB 0.05 -0.08 0.18 -0.04 2.12 2.22 1aiwA17 VAL 14 HG13 0.02 -0.00 0.06 -0.04 0.97 1.01 1aiwA17 VAL 14 HG23 0.12 -0.02 0.09 -0.04 0.95 1.10 1aiwA17 SER 15 H -0.09 0.41 0.16 -0.55 8.46 8.39 1aiwA17 SER 15 HA -0.17 0.21 0.62 -0.75 4.49 4.41 1aiwA17 SER 15 HB2 -0.11 0.02 -0.33 -0.04 3.95 3.49 1aiwA17 SER 15 HB3 -0.23 -0.06 -0.07 -0.04 3.93 3.53 1aiwA17 LYS 16 H -0.30 0.29 0.04 -0.55 8.42 7.90 1aiwA17 LYS 16 HA -0.42 0.03 0.57 -0.75 4.32 3.74 1aiwA17 LYS 16 HB2 -0.37 0.33 -0.18 -0.04 1.87 1.61 1aiwA17 LYS 16 HB3 -0.34 -0.19 0.01 -0.04 1.79 1.23 1aiwA17 LYS 16 HG2 -0.10 -0.01 -0.22 -0.04 1.46 1.09 1aiwA17 LYS 16 HG3 -0.18 0.13 -0.78 -0.04 1.46 0.59 1aiwA17 LYS 16 HD2 0.07 -0.06 -0.00 -0.04 1.69 1.65 1aiwA17 LYS 16 HD3 0.16 -0.22 0.05 -0.04 1.68 1.62 1aiwA17 LYS 16 HE2 0.23 -0.05 -0.00 -0.04 2.99 3.13 1aiwA17 LYS 16 HE3 0.11 0.07 -0.04 -0.04 2.99 3.08 1aiwA17 ASP 17 H 0.17 0.15 0.06 -0.55 8.40 8.23 1aiwA17 ASP 17 HA 0.36 0.10 0.39 -0.75 4.63 4.73 1aiwA17 ASP 17 HB2 0.33 0.01 0.08 -0.04 2.71 3.09 1aiwA17 ASP 17 HB3 0.40 -0.01 -0.01 -0.04 2.70 3.04 1aiwA17 TRP 18 H 0.11 0.09 -0.15 -0.55 7.97 7.46 1aiwA17 TRP 18 HA 0.03 0.20 0.75 -0.75 4.62 4.85 1aiwA17 TRP 18 HB2 0.02 -0.01 0.02 -0.04 3.23 3.22 1aiwA17 TRP 18 HB3 0.04 0.08 -0.13 -0.04 3.23 3.17 1aiwA17 TRP 18 HD1 0.04 -0.07 -0.02 -0.04 7.22 7.13 1aiwA17 TRP 18 HE1 0.02 0.06 -0.03 -0.04 10.20 10.21 1aiwA17 TRP 18 HE3 0.01 -0.02 -0.11 -0.04 7.59 7.44 1aiwA17 TRP 18 HZ2 0.02 0.04 -0.11 -0.04 7.44 7.34 1aiwA17 TRP 18 HZ3 0.01 0.05 -0.04 -0.04 7.13 7.11 1aiwA17 TRP 18 HH2 0.01 0.08 -0.12 -0.04 7.19 7.12 1aiwA17 ALA 19 H 0.21 0.16 0.10 -0.55 8.40 8.32 1aiwA17 ALA 19 HA -0.09 0.11 0.30 -0.75 4.34 3.91 1aiwA17 ALA 19 HB3 0.08 0.01 0.11 -0.04 1.41 1.56 1aiwA17 GLY 20 H -0.16 0.03 -0.08 -0.55 8.43 7.67 1aiwA17 GLY 20 HA2 -0.35 0.14 0.44 -0.51 4.01 3.73 1aiwA17 GLY 20 HA3 -0.40 -0.04 0.29 -0.51 4.01 3.35 1aiwA17 GLY 21 H -1.78 0.40 -0.43 -0.55 8.43 6.08 1aiwA17 GLY 21 HA2 -0.75 0.03 0.51 -0.51 4.01 3.30 1aiwA17 GLY 21 HA3 -1.10 -0.09 0.22 -0.51 4.01 2.52 1aiwA17 GLN 22 H -0.12 0.07 0.14 -0.55 8.47 8.01 1aiwA17 GLN 22 HA -0.12 0.14 0.55 -0.75 4.36 4.17 1aiwA17 GLN 22 HB2 -0.01 -0.07 0.19 -0.04 2.15 2.22 1aiwA17 GLN 22 HB3 -0.02 0.06 0.05 -0.04 2.02 2.07 1aiwA17 GLN 22 HG2 -0.06 0.06 0.03 -0.04 2.40 2.39 1aiwA17 GLN 22 HG3 -0.05 -0.02 0.06 -0.04 2.39 2.33 1aiwA17 GLN 22 HE21 0.01 -0.02 0.03 -0.04 6.97 6.95 1aiwA17 GLN 22 HE22 0.02 -0.03 0.05 -0.04 7.69 7.70 1aiwA17 PRO 23 HA -0.15 -0.08 -0.31 -0.51 4.44 3.39 1aiwA17 PRO 23 HB2 0.19 0.01 -0.13 -0.04 2.28 2.32 1aiwA17 PRO 23 HB3 0.11 -0.05 -0.16 -0.04 2.02 1.88 1aiwA17 PRO 23 HG2 0.02 0.17 -0.10 -0.04 2.03 2.08 1aiwA17 PRO 23 HG3 -0.06 0.03 -0.27 -0.04 2.03 1.68 1aiwA17 PRO 23 HD2 -0.03 0.05 0.10 -0.04 3.68 3.76 1aiwA17 PRO 23 HD3 -0.10 0.25 0.23 -0.04 3.65 3.99 1aiwA17 THR 24 H -0.27 0.45 0.39 -0.55 8.28 8.30 1aiwA17 THR 24 HA 0.26 0.13 0.62 -0.75 4.39 4.65 1aiwA17 THR 24 HB 0.09 -0.08 0.03 -0.04 4.32 4.31 1aiwA17 THR 24 HG23 0.13 -0.01 0.12 -0.04 1.22 1.41 1aiwA17 HIS 25 H -0.55 0.44 0.36 -0.55 8.41 8.11 1aiwA17 HIS 25 HA -2.10 0.07 0.60 -0.75 4.63 2.45 1aiwA17 HIS 25 HB2 -0.76 0.01 -0.14 -0.04 3.26 2.33 1aiwA17 HIS 25 HB3 -0.63 0.17 -0.30 -0.04 3.20 2.39 1aiwA17 HIS 25 HD2 -0.72 -0.04 -0.74 -0.04 6.97 5.42 1aiwA17 HIS 25 HE1 -0.11 -0.10 -0.48 -0.04 7.75 7.01 1aiwA17 ASN 26 H -0.53 0.75 0.35 -0.55 8.53 8.55 1aiwA17 ASN 26 HA -0.04 0.02 0.90 -0.75 4.76 4.89 1aiwA17 ASN 26 HB2 0.08 0.03 0.07 -0.04 2.88 3.02 1aiwA17 ASN 26 HB3 -0.09 0.11 -0.05 -0.04 2.79 2.72 1aiwA17 ASN 26 HD21 0.29 0.47 -0.47 -0.04 7.03 7.28 1aiwA17 ASN 26 HD22 0.32 0.35 -0.52 -0.04 7.74 7.85 1aiwA17 GLU 27 H -0.06 0.14 0.12 -0.55 8.60 8.24 1aiwA17 GLU 27 HA -0.12 0.18 0.70 -0.75 4.29 4.30 1aiwA17 GLU 27 HB2 -0.03 -0.04 0.02 -0.04 2.09 2.01 1aiwA17 GLU 27 HB3 0.01 0.09 0.03 -0.04 1.99 2.08 1aiwA17 GLU 27 HG2 0.10 0.13 0.17 -0.04 2.34 2.70 1aiwA17 GLU 27 HG3 -0.24 -0.08 -0.07 -0.04 2.34 1.90 1aiwA17 ALA 28 H 0.04 0.51 0.11 -0.55 8.40 8.51 1aiwA17 ALA 28 HA -0.02 0.03 -0.20 -0.75 4.34 3.40 1aiwA17 ALA 28 HB3 0.08 0.01 0.06 -0.04 1.41 1.52 1aiwA17 GLY 29 H 0.00 0.66 0.19 -0.55 8.43 8.75 1aiwA17 GLY 29 HA2 0.04 -0.02 0.33 -0.51 4.01 3.85 1aiwA17 GLY 29 HA3 0.03 0.06 0.44 -0.51 4.01 4.03 1aiwA17 GLN 30 H 0.01 0.62 -0.45 -0.55 8.47 8.11 1aiwA17 GLN 30 HA 0.06 0.03 0.56 -0.75 4.36 4.25 1aiwA17 GLN 30 HB2 0.03 -0.12 0.19 -0.04 2.15 2.21 1aiwA17 GLN 30 HB3 0.06 0.01 0.12 -0.04 2.02 2.17 1aiwA17 GLN 30 HG2 0.01 0.22 -0.17 -0.04 2.40 2.42 1aiwA17 GLN 30 HG3 -0.01 -0.22 0.04 -0.04 2.39 2.16 1aiwA17 GLN 30 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1aiwA17 GLN 30 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.58 1aiwA17 SER 31 H 0.10 0.11 0.26 -0.55 8.46 8.39 1aiwA17 SER 31 HA 0.26 0.17 0.98 -0.75 4.49 5.15 1aiwA17 SER 31 HB2 0.09 -0.06 0.10 -0.04 3.95 4.04 1aiwA17 SER 31 HB3 0.11 0.04 0.13 -0.04 3.93 4.17 1aiwA17 ILE 32 H 0.21 0.73 0.42 -0.55 8.25 9.06 1aiwA17 ILE 32 HA 0.13 0.13 0.46 -0.75 4.18 4.15 1aiwA17 ILE 32 HB 0.38 0.04 -0.35 -0.04 1.89 1.93 1aiwA17 ILE 32 HG12 0.08 -0.03 -0.02 -0.04 1.49 1.47 1aiwA17 ILE 32 HG13 0.12 0.13 -0.14 -0.04 1.21 1.28 1aiwA17 ILE 32 HG23 0.07 -0.01 -0.29 -0.04 0.93 0.66 1aiwA17 ILE 32 HD13 0.25 -0.05 -0.39 -0.04 0.88 0.65 1aiwA17 VAL 33 H 0.07 0.60 0.35 -0.55 8.24 8.71 1aiwA17 VAL 33 HA 0.09 0.26 0.98 -0.75 4.13 4.71 1aiwA17 VAL 33 HB 0.03 0.03 -0.14 -0.04 2.12 2.01 1aiwA17 VAL 33 HG13 -0.00 -0.02 -0.40 -0.04 0.97 0.51 1aiwA17 VAL 33 HG23 0.01 -0.03 -0.30 -0.04 0.95 0.59 1aiwA17 TYR 34 H 0.18 0.81 0.03 -0.55 8.29 8.75 1aiwA17 TYR 34 HA 0.02 -0.03 0.51 -0.75 4.56 4.30 1aiwA17 TYR 34 HB2 -0.15 0.02 0.04 -0.04 3.06 2.92 1aiwA17 TYR 34 HB3 -0.08 0.08 0.00 -0.04 2.98 2.94 1aiwA17 TYR 34 HD2 -0.02 0.04 0.03 -0.04 7.15 7.17 1aiwA17 TYR 34 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 1aiwA17 LYS 35 H -0.23 0.11 0.06 -0.55 8.42 7.80 1aiwA17 LYS 35 HA -0.19 0.04 0.39 -0.75 4.32 3.80 1aiwA17 LYS 35 HB2 -0.56 0.08 0.01 -0.04 1.87 1.36 1aiwA17 LYS 35 HB3 -0.25 0.05 0.12 -0.04 1.79 1.66 1aiwA17 LYS 35 HG2 -0.28 0.05 0.06 -0.04 1.46 1.25 1aiwA17 LYS 35 HG3 -0.88 -0.08 0.01 -0.04 1.46 0.47 1aiwA17 LYS 35 HD2 -0.65 0.01 -0.03 -0.04 1.69 0.97 1aiwA17 LYS 35 HD3 -0.24 0.02 0.01 -0.04 1.68 1.43 1aiwA17 LYS 35 HE2 -0.09 0.03 0.00 -0.04 2.99 2.89 1aiwA17 LYS 35 HE3 -0.09 -0.01 -0.00 -0.04 2.99 2.85 1aiwA17 GLY 36 H -0.08 0.19 -0.07 -0.55 8.43 7.92 1aiwA17 GLY 36 HA2 -0.06 0.10 0.44 -0.51 4.01 3.97 1aiwA17 GLY 36 HA3 -0.07 0.10 0.43 -0.51 4.01 3.96 1aiwA17 ASN 37 H -0.08 0.74 -0.29 -0.55 8.53 8.35 1aiwA17 ASN 37 HA -0.20 0.04 0.72 -0.75 4.76 4.56 1aiwA17 ASN 37 HB2 -0.09 0.17 0.10 -0.04 2.88 3.03 1aiwA17 ASN 37 HB3 -0.83 0.00 0.03 -0.04 2.79 1.96 1aiwA17 ASN 37 HD21 0.02 -0.03 0.04 -0.04 7.03 7.02 1aiwA17 ASN 37 HD22 0.18 -0.01 0.04 -0.04 7.74 7.91 1aiwA17 LEU 38 H -0.33 0.73 0.29 -0.55 8.37 8.51 1aiwA17 LEU 38 HA -0.08 0.19 0.74 -0.75 4.35 4.44 1aiwA17 LEU 38 HB2 -0.09 -0.03 -0.18 -0.04 1.64 1.30 1aiwA17 LEU 38 HB3 -0.14 -0.11 -0.14 -0.04 1.64 1.21 1aiwA17 LEU 38 HG -0.01 0.10 -0.20 -0.04 1.64 1.48 1aiwA17 LEU 38 HD13 0.00 0.01 -0.13 -0.04 0.93 0.76 1aiwA17 LEU 38 HD23 -0.03 -0.03 -0.26 -0.04 0.89 0.53 1aiwA17 TYR 39 H 0.11 0.83 0.39 -0.55 8.29 9.06 1aiwA17 TYR 39 HA 0.05 0.12 0.99 -0.75 4.56 4.97 1aiwA17 TYR 39 HB2 -0.32 -0.00 -0.18 -0.04 3.06 2.52 1aiwA17 TYR 39 HB3 0.03 -0.08 -0.12 -0.04 2.98 2.76 1aiwA17 TYR 39 HD2 -0.09 -0.03 -0.34 -0.04 7.15 6.64 1aiwA17 TYR 39 HE2 -0.01 0.11 -0.09 -0.04 6.85 6.82 1aiwA17 THR 40 H 0.37 0.67 0.32 -0.55 8.28 9.08 1aiwA17 THR 40 HA 0.33 0.21 0.76 -0.75 4.39 4.94 1aiwA17 THR 40 HB 0.13 0.00 -0.07 -0.04 4.32 4.34 1aiwA17 THR 40 HG23 0.08 0.06 -0.32 -0.04 1.22 1.00 1aiwA17 ALA 41 H 0.07 0.60 0.07 -0.55 8.40 8.59 1aiwA17 ALA 41 HA -0.53 0.23 0.74 -0.75 4.34 4.02 1aiwA17 ALA 41 HB3 -0.62 0.02 -0.30 -0.04 1.41 0.46 1aiwA17 ASN 42 H -0.63 0.60 0.22 -0.55 8.53 8.17 1aiwA17 ASN 42 HA -0.03 0.11 0.50 -0.75 4.76 4.59 1aiwA17 ASN 42 HB2 -1.22 -0.04 0.14 -0.04 2.88 1.71 1aiwA17 ASN 42 HB3 0.16 0.02 -0.01 -0.04 2.79 2.92 1aiwA17 ASN 42 HD21 -0.07 0.03 -0.67 -0.04 7.03 6.28 1aiwA17 ASN 42 HD22 -0.32 0.32 -0.43 -0.04 7.74 7.26 1aiwA17 TRP 43 H -0.48 0.02 -0.06 -0.55 7.97 6.90 1aiwA17 TRP 43 HA -0.04 0.14 0.72 -0.75 4.62 4.69 1aiwA17 TRP 43 HB2 -0.05 0.02 0.03 -0.04 3.23 3.19 1aiwA17 TRP 43 HB3 -0.05 0.12 -0.01 -0.04 3.23 3.25 1aiwA17 TRP 43 HD1 -0.11 0.03 0.08 -0.04 7.22 7.18 1aiwA17 TRP 43 HE1 -0.11 0.01 0.05 -0.04 10.20 10.10 1aiwA17 TRP 43 HE3 -0.05 0.10 -0.24 -0.04 7.59 7.36 1aiwA17 TRP 43 HZ2 -0.06 0.02 0.05 -0.04 7.44 7.40 1aiwA17 TRP 43 HZ3 -0.03 0.00 -0.01 -0.04 7.13 7.06 1aiwA17 TRP 43 HH2 -0.03 0.06 0.12 -0.04 7.19 7.29 1aiwA17 TYR 44 H -0.38 0.29 0.19 -0.55 8.29 7.84 1aiwA17 TYR 44 HA -0.25 0.25 0.69 -0.75 4.56 4.49 1aiwA17 TYR 44 HB2 0.03 0.03 -0.30 -0.04 3.06 2.77 1aiwA17 TYR 44 HB3 0.03 -0.02 0.02 -0.04 2.98 2.97 1aiwA17 TYR 44 HD2 -0.24 -0.00 -0.14 -0.04 7.15 6.73 1aiwA17 TYR 44 HE2 -0.29 0.02 -0.09 -0.04 6.85 6.45 1aiwA17 THR 45 H -0.50 0.63 0.26 -0.55 8.28 8.13 1aiwA17 THR 45 HA -0.26 0.04 0.34 -0.75 4.39 3.75 1aiwA17 THR 45 HB -0.71 0.20 0.26 -0.04 4.32 4.03 1aiwA17 THR 45 HG23 -1.78 -0.03 -0.29 -0.04 1.22 -0.92 1aiwA17 ALA 46 H -0.20 0.15 0.14 -0.55 8.40 7.94 1aiwA17 ALA 46 HA -1.35 0.11 0.75 -0.75 4.34 3.10 1aiwA17 ALA 46 HB3 -0.20 0.05 0.17 -0.04 1.41 1.39 1aiwA17 SER 47 H 0.08 -0.06 -0.02 -0.55 8.46 7.92 1aiwA17 SER 47 HA 0.13 0.13 0.52 -0.75 4.49 4.52 1aiwA17 SER 47 HB2 0.37 0.06 -0.14 -0.04 3.95 4.20 1aiwA17 SER 47 HB3 0.10 0.05 0.08 -0.04 3.93 4.11 1aiwA17 VAL 48 H -0.12 0.10 0.08 -0.55 8.24 7.76 1aiwA17 VAL 48 HA -1.12 0.12 0.30 -0.75 4.13 2.68 1aiwA17 VAL 48 HB -0.35 -0.07 0.11 -0.04 2.12 1.77 1aiwA17 VAL 48 HG13 -0.99 0.02 -0.17 -0.04 0.97 -0.21 1aiwA17 VAL 48 HG23 -0.32 0.01 0.04 -0.04 0.95 0.64 1aiwA17 PRO 49 HA -3.09 -0.05 0.24 -0.51 4.44 1.04 1aiwA17 PRO 49 HB2 -0.77 0.03 -0.15 -0.04 2.28 1.35 1aiwA17 PRO 49 HB3 -1.41 -0.01 -0.18 -0.04 2.02 0.38 1aiwA17 PRO 49 HG2 -0.37 0.04 -0.10 -0.04 2.03 1.56 1aiwA17 PRO 49 HG3 -0.83 0.06 -0.10 -0.04 2.03 1.12 1aiwA17 PRO 49 HD2 -1.16 0.05 0.13 -0.04 3.68 2.66 1aiwA17 PRO 49 HD3 -0.74 0.28 0.13 -0.04 3.65 3.27 1aiwA17 GLY 50 H -1.03 0.06 -0.07 -0.55 8.43 6.84 1aiwA17 GLY 50 HA2 -0.45 -0.05 0.19 -0.51 4.01 3.19 1aiwA17 GLY 50 HA3 -0.66 0.24 0.68 -0.51 4.01 3.76 1aiwA17 SER 51 H -0.41 0.69 -0.25 -0.55 8.46 7.94 1aiwA17 SER 51 HA -0.05 0.07 0.51 -0.75 4.49 4.27 1aiwA17 SER 51 HB2 -0.14 -0.02 0.06 -0.04 3.95 3.80 1aiwA17 SER 51 HB3 -0.06 0.03 0.14 -0.04 3.93 4.00 1aiwA17 ASP 52 H 0.01 0.44 0.17 -0.55 8.40 8.48 1aiwA17 ASP 52 HA 0.09 -0.11 0.31 -0.75 4.63 4.17 1aiwA17 ASP 52 HB2 0.05 0.01 0.05 -0.04 2.71 2.78 1aiwA17 ASP 52 HB3 0.06 0.06 0.13 -0.04 2.70 2.91 1aiwA17 SER 53 H -0.00 0.06 0.12 -0.55 8.46 8.08 1aiwA17 SER 53 HA 0.07 0.07 0.41 -0.75 4.49 4.28 1aiwA17 SER 53 HB2 0.04 0.21 0.33 -0.04 3.95 4.49 1aiwA17 SER 53 HB3 -0.01 -0.02 -0.10 -0.04 3.93 3.76 1aiwA17 SER 54 H -0.26 0.09 0.18 -0.55 8.46 7.93 1aiwA17 SER 54 HA -1.41 0.16 0.62 -0.75 4.49 3.10 1aiwA17 SER 54 HB2 -1.06 0.13 -0.10 -0.04 3.95 2.87 1aiwA17 SER 54 HB3 -0.85 0.00 0.03 -0.04 3.93 3.07 1aiwA17 TRP 55 H -0.03 -0.07 0.15 -0.55 7.97 7.47 1aiwA17 TRP 55 HA -0.15 0.35 0.85 -0.75 4.62 4.92 1aiwA17 TRP 55 HB2 -0.17 0.00 -0.25 -0.04 3.23 2.77 1aiwA17 TRP 55 HB3 -0.13 -0.02 -0.12 -0.04 3.23 2.92 1aiwA17 TRP 55 HD1 -0.20 0.24 -0.29 -0.04 7.22 6.92 1aiwA17 TRP 55 HE1 -0.16 0.10 -0.49 -0.04 10.20 9.60 1aiwA17 TRP 55 HE3 -0.01 0.09 -0.43 -0.04 7.59 7.21 1aiwA17 TRP 55 HZ2 0.14 0.09 -0.24 -0.04 7.44 7.38 1aiwA17 TRP 55 HZ3 0.08 0.08 -0.37 -0.04 7.13 6.87 1aiwA17 TRP 55 HH2 0.25 -0.00 -0.19 -0.04 7.19 7.21 1aiwA17 THR 56 H 0.41 0.38 0.17 -0.55 8.28 8.69 1aiwA17 THR 56 HA 0.16 0.04 0.64 -0.75 4.39 4.48 1aiwA17 THR 56 HB 0.11 0.07 -0.05 -0.04 4.32 4.41 1aiwA17 THR 56 HG23 0.08 0.03 -0.10 -0.04 1.22 1.19 1aiwA17 GLN 57 H 0.17 0.14 0.14 -0.55 8.47 8.37 1aiwA17 GLN 57 HA -0.02 0.10 0.77 -0.75 4.36 4.46 1aiwA17 GLN 57 HB2 0.13 -0.04 0.12 -0.04 2.15 2.33 1aiwA17 GLN 57 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 1aiwA17 GLN 57 HG2 -0.21 -0.11 0.13 -0.04 2.40 2.16 1aiwA17 GLN 57 HG3 -0.76 0.10 0.15 -0.04 2.39 1.83 1aiwA17 GLN 57 HE21 -0.12 -0.04 -0.02 -0.04 6.97 6.75 1aiwA17 GLN 57 HE22 -0.23 0.43 0.09 -0.04 7.69 7.93 1aiwA17 VAL 58 H -0.12 0.60 0.39 -0.55 8.24 8.56 1aiwA17 VAL 58 HA -0.00 0.16 0.79 -0.75 4.13 4.32 1aiwA17 VAL 58 HB -0.00 -0.01 -0.05 -0.04 2.12 2.01 1aiwA17 VAL 58 HG13 0.04 0.01 -0.11 -0.04 0.97 0.88 1aiwA17 VAL 58 HG23 0.03 -0.01 -0.31 -0.04 0.95 0.63 1aiwA17 GLY 59 H -0.16 0.36 0.33 -0.55 8.43 8.41 1aiwA17 GLY 59 HA2 -0.07 0.08 0.31 -0.51 4.01 3.82 1aiwA17 GLY 59 HA3 -0.06 0.12 0.53 -0.51 4.01 4.09 1aiwA17 SER 60 H -0.07 0.42 0.21 -0.55 8.46 8.47 1aiwA17 SER 60 HA -0.12 0.10 0.74 -0.75 4.49 4.47 1aiwA17 SER 60 HB2 -0.06 0.04 -0.05 -0.04 3.95 3.83 1aiwA17 SER 60 HB3 -0.08 -0.02 -0.11 -0.04 3.93 3.68 1aiwA17 CYS 61 H -0.06 0.53 0.28 -0.55 8.50 8.70 1aiwA17 CYS 61 HA -0.03 0.13 0.74 -0.75 4.58 4.66 1aiwA17 CYS 61 HB2 -0.04 0.08 0.21 -0.04 2.97 3.19 1aiwA17 CYS 61 HB3 -0.03 0.05 0.02 -0.04 2.97 2.97 1aiwA17 ASN 62 H -0.05 0.03 0.11 -0.55 8.53 8.08 1aiwA17 ASN 62 HA -0.03 0.14 0.43 -0.75 4.76 4.54 1aiwA17 ASN 62 HB2 -0.03 -0.01 0.07 -0.04 2.88 2.87 1aiwA17 ASN 62 HB3 -0.03 0.10 -0.27 -0.04 2.79 2.55 1aiwA17 ASN 62 HD21 -0.05 0.40 0.24 -0.04 7.03 7.59 1aiwA17 ASN 62 HD22 -0.05 -0.22 0.26 -0.04 7.74 7.70