============================================================================= 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 1.909 8.013 -6.398 -99.200 -91.000 TRP 13 1.040 7.145 8.268 -1.822 -99.200 -91.000 TRP6 13 1.020 5.807 6.641 -2.938 -99.200 -91.000 TRP 18 1.040 14.950 13.270 8.568 -99.200 -91.000 TRP6 18 1.020 13.989 14.280 10.512 -99.200 -91.000 HIS 25 0.900 12.604 4.901 0.757 -99.200 -91.000 TYR 34 0.840 -3.022 5.314 -7.361 -99.200 -91.000 TYR 39 0.840 -3.019 -0.344 -3.578 -99.200 -91.000 TRP 43 1.040 10.833 -5.460 -3.141 -99.200 -91.000 TRP6 43 1.020 9.422 -7.332 -3.599 -99.200 -91.000 TYR 44 0.840 13.604 1.736 -1.631 -99.200 -91.000 TRP 55 1.040 3.468 -0.395 -4.568 -99.200 -91.000 TRP6 55 1.020 3.543 0.796 -2.491 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiwA13 MET 1 HA -0.02 -0.10 0.18 -0.75 4.52 3.82 1aiwA13 MET 1 HB2 -0.04 -0.07 0.06 -0.04 2.15 2.06 1aiwA13 MET 1 HB3 -0.03 0.01 0.05 -0.04 2.03 2.02 1aiwA13 MET 1 HG2 -0.02 0.00 -0.02 -0.04 2.63 2.55 1aiwA13 MET 1 HG3 -0.03 0.03 -0.24 -0.04 2.56 2.29 1aiwA13 MET 1 HE3 -0.02 0.01 -0.03 -0.04 2.10 2.01 1aiwA13 GLY 2 H -0.04 0.11 0.07 -0.55 8.43 8.02 1aiwA13 GLY 2 HA2 -0.04 0.00 0.21 -0.51 4.01 3.67 1aiwA13 GLY 2 HA3 -0.03 0.21 0.34 -0.51 4.01 4.02 1aiwA13 ASP 3 H -0.03 0.06 -0.23 -0.55 8.40 7.65 1aiwA13 ASP 3 HA -0.05 0.16 0.15 -0.75 4.63 4.14 1aiwA13 ASP 3 HB2 -0.02 -0.00 -0.10 -0.04 2.71 2.54 1aiwA13 ASP 3 HB3 -0.08 -0.23 -0.03 -0.04 2.70 2.32 1aiwA13 CYS 4 H -0.03 0.03 -0.43 -0.55 8.50 7.53 1aiwA13 CYS 4 HA -0.04 0.05 0.49 -0.75 4.58 4.33 1aiwA13 CYS 4 HB2 -0.02 0.02 -0.11 -0.04 2.97 2.82 1aiwA13 CYS 4 HB3 -0.03 -0.15 -0.02 -0.04 2.97 2.73 1aiwA13 ALA 5 H -0.03 0.10 -0.18 -0.55 8.40 7.75 1aiwA13 ALA 5 HA -0.03 0.12 0.32 -0.75 4.34 3.99 1aiwA13 ALA 5 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 1aiwA13 ASN 6 H -0.02 -0.11 0.09 -0.55 8.53 7.94 1aiwA13 ASN 6 HA -0.03 0.17 0.66 -0.75 4.76 4.81 1aiwA13 ASN 6 HB2 -0.02 0.02 0.10 -0.04 2.88 2.94 1aiwA13 ASN 6 HB3 -0.02 0.08 -0.20 -0.04 2.79 2.61 1aiwA13 ASN 6 HD21 -0.02 0.03 -0.08 -0.04 7.03 6.93 1aiwA13 ASN 6 HD22 -0.02 -0.03 -0.13 -0.04 7.74 7.51 1aiwA13 ALA 7 H -0.02 -0.16 0.05 -0.55 8.40 7.73 1aiwA13 ALA 7 HA -0.02 0.20 0.51 -0.75 4.34 4.27 1aiwA13 ALA 7 HB3 -0.01 0.00 0.01 -0.04 1.41 1.37 1aiwA13 ASN 8 H -0.01 0.15 0.11 -0.55 8.53 8.23 1aiwA13 ASN 8 HA -0.05 0.08 0.41 -0.75 4.76 4.45 1aiwA13 ASN 8 HB2 0.02 -0.05 0.22 -0.04 2.88 3.02 1aiwA13 ASN 8 HB3 0.00 0.11 0.05 -0.04 2.79 2.91 1aiwA13 ASN 8 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.93 1aiwA13 ASN 8 HD22 -0.02 0.59 0.03 -0.04 7.74 8.31 1aiwA13 VAL 9 H -0.08 0.23 0.28 -0.55 8.24 8.12 1aiwA13 VAL 9 HA -0.01 0.16 0.82 -0.75 4.13 4.35 1aiwA13 VAL 9 HB -0.03 -0.05 -0.06 -0.04 2.12 1.94 1aiwA13 VAL 9 HG13 -0.08 -0.00 0.06 -0.04 0.97 0.91 1aiwA13 VAL 9 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.88 1aiwA13 TYR 10 H 0.06 0.66 0.29 -0.55 8.29 8.75 1aiwA13 TYR 10 HA -0.62 -0.06 0.35 -0.75 4.56 3.48 1aiwA13 TYR 10 HB2 -0.31 0.03 0.07 -0.04 3.06 2.80 1aiwA13 TYR 10 HB3 -0.07 -0.03 0.20 -0.04 2.98 3.04 1aiwA13 TYR 10 HD2 -0.31 -0.02 -0.12 -0.04 7.15 6.66 1aiwA13 TYR 10 HE2 0.11 0.02 -0.15 -0.04 6.85 6.79 1aiwA13 PRO 11 HA -1.84 -0.01 0.24 -0.51 4.44 2.31 1aiwA13 PRO 11 HB2 -0.94 0.01 0.16 -0.04 2.28 1.47 1aiwA13 PRO 11 HB3 -1.17 0.02 0.04 -0.04 2.02 0.86 1aiwA13 PRO 11 HG2 -0.47 0.04 -0.00 -0.04 2.03 1.56 1aiwA13 PRO 11 HG3 -0.50 0.04 0.04 -0.04 2.03 1.58 1aiwA13 PRO 11 HD2 -0.46 0.11 0.30 -0.04 3.68 3.58 1aiwA13 PRO 11 HD3 -0.81 0.10 0.08 -0.04 3.65 2.98 1aiwA13 ASN 12 H -0.47 0.77 0.11 -0.55 8.53 8.38 1aiwA13 ASN 12 HA -0.28 0.10 0.54 -0.75 4.76 4.36 1aiwA13 ASN 12 HB2 -0.16 -0.12 0.17 -0.04 2.88 2.73 1aiwA13 ASN 12 HB3 -0.13 0.03 0.15 -0.04 2.79 2.80 1aiwA13 ASN 12 HD21 -0.12 -0.02 0.02 -0.04 7.03 6.86 1aiwA13 ASN 12 HD22 -0.11 -0.20 0.12 -0.04 7.74 7.51 1aiwA13 TRP 13 H -0.53 0.56 -0.18 -0.55 7.97 7.27 1aiwA13 TRP 13 HA 0.01 0.01 0.18 -0.75 4.62 4.07 1aiwA13 TRP 13 HB2 -0.10 -0.26 0.05 -0.04 3.23 2.88 1aiwA13 TRP 13 HB3 -0.08 0.06 -0.24 -0.04 3.23 2.93 1aiwA13 TRP 13 HD1 -0.04 -0.09 -0.23 -0.04 7.22 6.83 1aiwA13 TRP 13 HE1 0.00 0.07 -0.08 -0.04 10.20 10.16 1aiwA13 TRP 13 HE3 0.20 0.01 -0.19 -0.04 7.59 7.57 1aiwA13 TRP 13 HZ2 0.20 0.19 -0.18 -0.04 7.44 7.61 1aiwA13 TRP 13 HZ3 0.55 0.04 -0.19 -0.04 7.13 7.49 1aiwA13 TRP 13 HH2 0.44 0.01 -0.56 -0.04 7.19 7.04 1aiwA13 VAL 14 H 0.21 0.04 0.14 -0.55 8.24 8.08 1aiwA13 VAL 14 HA 0.01 0.23 0.59 -0.75 4.13 4.21 1aiwA13 VAL 14 HB 0.06 -0.09 0.13 -0.04 2.12 2.18 1aiwA13 VAL 14 HG13 0.01 0.01 0.05 -0.04 0.97 1.01 1aiwA13 VAL 14 HG23 0.10 0.01 0.06 -0.04 0.95 1.08 1aiwA13 SER 15 H -0.09 0.21 0.25 -0.55 8.46 8.29 1aiwA13 SER 15 HA -0.08 0.08 0.36 -0.75 4.49 4.10 1aiwA13 SER 15 HB2 -0.30 -0.23 0.10 -0.04 3.95 3.49 1aiwA13 SER 15 HB3 -1.04 -0.01 -0.01 -0.04 3.93 2.83 1aiwA13 LYS 16 H -0.18 -0.19 -0.22 -0.55 8.42 7.28 1aiwA13 LYS 16 HA -0.08 -0.07 0.18 -0.75 4.32 3.59 1aiwA13 LYS 16 HB2 -0.18 0.16 -0.48 -0.04 1.87 1.33 1aiwA13 LYS 16 HB3 -0.27 -0.15 -0.22 -0.04 1.79 1.12 1aiwA13 LYS 16 HG2 -0.12 -0.01 -0.50 -0.04 1.46 0.79 1aiwA13 LYS 16 HG3 -0.09 -0.13 -0.52 -0.04 1.46 0.69 1aiwA13 LYS 16 HD2 -0.17 0.10 -0.15 -0.04 1.69 1.42 1aiwA13 LYS 16 HD3 -0.32 -0.05 -0.37 -0.04 1.68 0.90 1aiwA13 LYS 16 HE2 -0.13 -0.04 -0.09 -0.04 2.99 2.69 1aiwA13 LYS 16 HE3 -0.08 -0.02 0.00 -0.04 2.99 2.85 1aiwA13 ASP 17 H -0.06 0.40 -0.01 -0.55 8.40 8.18 1aiwA13 ASP 17 HA 0.15 0.10 0.49 -0.75 4.63 4.62 1aiwA13 ASP 17 HB2 0.23 -0.09 0.07 -0.04 2.71 2.88 1aiwA13 ASP 17 HB3 0.36 -0.01 0.04 -0.04 2.70 3.05 1aiwA13 TRP 18 H -0.10 -0.01 -0.33 -0.55 7.97 6.98 1aiwA13 TRP 18 HA 0.03 0.17 0.44 -0.75 4.62 4.50 1aiwA13 TRP 18 HB2 0.02 0.01 0.03 -0.04 3.23 3.24 1aiwA13 TRP 18 HB3 0.02 0.17 0.08 -0.04 3.23 3.46 1aiwA13 TRP 18 HD1 0.02 0.07 -0.36 -0.04 7.22 6.91 1aiwA13 TRP 18 HE1 0.02 0.04 0.01 -0.04 10.20 10.23 1aiwA13 TRP 18 HE3 0.01 0.16 0.03 -0.04 7.59 7.76 1aiwA13 TRP 18 HZ2 0.01 0.07 -0.09 -0.04 7.44 7.40 1aiwA13 TRP 18 HZ3 0.01 0.11 0.03 -0.04 7.13 7.23 1aiwA13 TRP 18 HH2 0.01 0.09 -0.04 -0.04 7.19 7.20 1aiwA13 ALA 19 H -0.66 -0.23 0.13 -0.55 8.40 7.09 1aiwA13 ALA 19 HA -0.10 0.28 0.54 -0.75 4.34 4.30 1aiwA13 ALA 19 HB3 0.14 0.02 -0.01 -0.04 1.41 1.51 1aiwA13 GLY 20 H -1.36 0.03 0.18 -0.55 8.43 6.74 1aiwA13 GLY 20 HA2 -0.42 0.23 0.75 -0.51 4.01 4.06 1aiwA13 GLY 20 HA3 -0.65 -0.00 0.33 -0.51 4.01 3.17 1aiwA13 GLY 21 H -2.47 -0.28 -0.02 -0.55 8.43 5.11 1aiwA13 GLY 21 HA2 -0.36 0.11 0.44 -0.51 4.01 3.69 1aiwA13 GLY 21 HA3 -0.87 -0.05 0.33 -0.51 4.01 2.91 1aiwA13 GLN 22 H -0.05 0.04 0.14 -0.55 8.47 8.06 1aiwA13 GLN 22 HA -0.07 0.13 0.43 -0.75 4.36 4.10 1aiwA13 GLN 22 HB2 0.01 0.07 0.13 -0.04 2.15 2.32 1aiwA13 GLN 22 HB3 0.01 -0.03 0.15 -0.04 2.02 2.10 1aiwA13 GLN 22 HG2 0.06 -0.17 0.10 -0.04 2.40 2.35 1aiwA13 GLN 22 HG3 0.05 0.23 -0.16 -0.04 2.39 2.46 1aiwA13 GLN 22 HE21 0.08 -0.01 0.01 -0.04 6.97 7.01 1aiwA13 GLN 22 HE22 0.10 -0.03 0.00 -0.04 7.69 7.71 1aiwA13 PRO 23 HA 0.03 0.07 0.38 -0.51 4.44 4.40 1aiwA13 PRO 23 HB2 0.27 0.05 -0.01 -0.04 2.28 2.54 1aiwA13 PRO 23 HB3 0.16 0.00 0.16 -0.04 2.02 2.30 1aiwA13 PRO 23 HG2 -0.09 0.05 0.10 -0.04 2.03 2.05 1aiwA13 PRO 23 HG3 -0.07 0.11 0.09 -0.04 2.03 2.12 1aiwA13 PRO 23 HD2 -0.00 0.08 0.18 -0.04 3.68 3.89 1aiwA13 PRO 23 HD3 -0.05 0.14 0.23 -0.04 3.65 3.92 1aiwA13 THR 24 H 0.13 -0.21 0.16 -0.55 8.28 7.80 1aiwA13 THR 24 HA 0.15 0.15 0.53 -0.75 4.39 4.47 1aiwA13 THR 24 HB -0.11 0.07 -0.25 -0.04 4.32 3.99 1aiwA13 THR 24 HG23 0.22 0.00 -0.06 -0.04 1.22 1.34 1aiwA13 HIS 25 H -0.29 -0.07 0.21 -0.55 8.41 7.72 1aiwA13 HIS 25 HA -1.86 0.06 0.51 -0.75 4.63 2.59 1aiwA13 HIS 25 HB2 -1.05 0.05 -0.04 -0.04 3.26 2.17 1aiwA13 HIS 25 HB3 -0.58 0.27 -0.02 -0.04 3.20 2.82 1aiwA13 HIS 25 HD2 -0.70 0.02 -0.69 -0.04 6.97 5.56 1aiwA13 HIS 25 HE1 0.08 0.13 -0.17 -0.04 7.75 7.74 1aiwA13 ASN 26 H -0.66 0.81 0.38 -0.55 8.53 8.52 1aiwA13 ASN 26 HA -0.04 -0.05 0.87 -0.75 4.76 4.78 1aiwA13 ASN 26 HB2 0.53 -0.08 -0.02 -0.04 2.88 3.27 1aiwA13 ASN 26 HB3 -0.21 0.06 0.12 -0.04 2.79 2.72 1aiwA13 ASN 26 HD21 0.35 0.34 -0.62 -0.04 7.03 7.06 1aiwA13 ASN 26 HD22 0.54 -0.08 -0.31 -0.04 7.74 7.85 1aiwA13 GLU 27 H -0.06 0.13 0.17 -0.55 8.60 8.29 1aiwA13 GLU 27 HA -0.10 0.19 0.85 -0.75 4.29 4.48 1aiwA13 GLU 27 HB2 0.04 -0.05 0.08 -0.04 2.09 2.12 1aiwA13 GLU 27 HB3 0.05 0.13 -0.00 -0.04 1.99 2.13 1aiwA13 GLU 27 HG2 0.16 0.09 0.15 -0.04 2.34 2.71 1aiwA13 GLU 27 HG3 0.15 -0.08 -0.03 -0.04 2.34 2.34 1aiwA13 ALA 28 H 0.03 0.56 0.14 -0.55 8.40 8.58 1aiwA13 ALA 28 HA -0.04 0.00 -0.18 -0.75 4.34 3.37 1aiwA13 ALA 28 HB3 0.07 0.01 0.05 -0.04 1.41 1.51 1aiwA13 GLY 29 H -0.01 0.66 0.21 -0.55 8.43 8.75 1aiwA13 GLY 29 HA2 0.04 -0.02 0.34 -0.51 4.01 3.87 1aiwA13 GLY 29 HA3 0.03 0.08 0.49 -0.51 4.01 4.10 1aiwA13 GLN 30 H 0.02 0.67 -0.23 -0.55 8.47 8.38 1aiwA13 GLN 30 HA 0.06 0.07 0.59 -0.75 4.36 4.33 1aiwA13 GLN 30 HB2 0.05 -0.11 0.18 -0.04 2.15 2.22 1aiwA13 GLN 30 HB3 0.08 -0.02 0.10 -0.04 2.02 2.13 1aiwA13 GLN 30 HG2 0.02 0.17 -0.08 -0.04 2.40 2.47 1aiwA13 GLN 30 HG3 0.01 -0.22 0.05 -0.04 2.39 2.19 1aiwA13 GLN 30 HE21 0.01 0.06 -0.04 -0.04 6.97 6.96 1aiwA13 GLN 30 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 1aiwA13 SER 31 H 0.09 0.14 0.25 -0.55 8.46 8.40 1aiwA13 SER 31 HA 0.23 0.24 1.09 -0.75 4.49 5.29 1aiwA13 SER 31 HB2 0.07 -0.05 0.07 -0.04 3.95 4.00 1aiwA13 SER 31 HB3 0.09 0.02 0.02 -0.04 3.93 4.02 1aiwA13 ILE 32 H 0.19 0.79 0.42 -0.55 8.25 9.10 1aiwA13 ILE 32 HA 0.09 0.19 0.63 -0.75 4.18 4.34 1aiwA13 ILE 32 HB 0.32 -0.03 -0.36 -0.04 1.89 1.78 1aiwA13 ILE 32 HG12 0.01 -0.01 -0.13 -0.04 1.49 1.31 1aiwA13 ILE 32 HG13 0.04 0.16 -0.22 -0.04 1.21 1.15 1aiwA13 ILE 32 HG23 0.02 -0.00 -0.26 -0.04 0.93 0.64 1aiwA13 ILE 32 HD13 0.07 -0.06 -0.42 -0.04 0.88 0.42 1aiwA13 VAL 33 H 0.03 0.63 0.35 -0.55 8.24 8.71 1aiwA13 VAL 33 HA 0.06 0.29 0.98 -0.75 4.13 4.71 1aiwA13 VAL 33 HB 0.01 -0.09 -0.13 -0.04 2.12 1.86 1aiwA13 VAL 33 HG13 -0.03 -0.02 -0.42 -0.04 0.97 0.46 1aiwA13 VAL 33 HG23 -0.00 0.01 -0.25 -0.04 0.95 0.66 1aiwA13 TYR 34 H 0.14 0.90 0.03 -0.55 8.29 8.80 1aiwA13 TYR 34 HA -0.01 -0.05 0.54 -0.75 4.56 4.28 1aiwA13 TYR 34 HB2 -0.16 -0.01 -0.03 -0.04 3.06 2.82 1aiwA13 TYR 34 HB3 -0.08 0.04 -0.05 -0.04 2.98 2.85 1aiwA13 TYR 34 HD2 -0.11 0.02 -0.00 -0.04 7.15 7.02 1aiwA13 TYR 34 HE2 -0.11 0.02 -0.03 -0.04 6.85 6.69 1aiwA13 LYS 35 H -0.28 0.09 0.05 -0.55 8.42 7.73 1aiwA13 LYS 35 HA -0.22 0.03 0.36 -0.75 4.32 3.74 1aiwA13 LYS 35 HB2 -0.58 0.08 0.01 -0.04 1.87 1.33 1aiwA13 LYS 35 HB3 -0.27 0.05 0.13 -0.04 1.79 1.66 1aiwA13 LYS 35 HG2 -0.31 0.05 0.06 -0.04 1.46 1.22 1aiwA13 LYS 35 HG3 -0.98 -0.09 0.01 -0.04 1.46 0.36 1aiwA13 LYS 35 HD2 -0.64 0.01 -0.03 -0.04 1.69 0.98 1aiwA13 LYS 35 HD3 -0.25 0.03 0.01 -0.04 1.68 1.42 1aiwA13 LYS 35 HE2 -0.11 0.03 0.01 -0.04 2.99 2.88 1aiwA13 LYS 35 HE3 -0.13 -0.02 0.00 -0.04 2.99 2.79 1aiwA13 GLY 36 H -0.10 0.08 -0.16 -0.55 8.43 7.71 1aiwA13 GLY 36 HA2 -0.07 0.04 0.36 -0.51 4.01 3.83 1aiwA13 GLY 36 HA3 -0.08 0.16 0.41 -0.51 4.01 3.98 1aiwA13 ASN 37 H -0.10 0.69 -0.20 -0.55 8.53 8.37 1aiwA13 ASN 37 HA -0.20 0.06 0.64 -0.75 4.76 4.51 1aiwA13 ASN 37 HB2 -0.18 0.08 0.09 -0.04 2.88 2.83 1aiwA13 ASN 37 HB3 -0.75 0.00 0.04 -0.04 2.79 2.04 1aiwA13 ASN 37 HD21 -0.01 -0.03 0.04 -0.04 7.03 6.99 1aiwA13 ASN 37 HD22 0.13 -0.03 0.03 -0.04 7.74 7.83 1aiwA13 LEU 38 H -0.29 0.68 0.23 -0.55 8.37 8.45 1aiwA13 LEU 38 HA -0.08 0.15 0.65 -0.75 4.35 4.31 1aiwA13 LEU 38 HB2 -0.09 -0.01 -0.22 -0.04 1.64 1.28 1aiwA13 LEU 38 HB3 -0.13 -0.11 -0.20 -0.04 1.64 1.16 1aiwA13 LEU 38 HG -0.01 0.07 -0.27 -0.04 1.64 1.39 1aiwA13 LEU 38 HD13 -0.00 0.01 -0.17 -0.04 0.93 0.72 1aiwA13 LEU 38 HD23 -0.03 -0.03 -0.31 -0.04 0.89 0.49 1aiwA13 TYR 39 H 0.11 0.84 0.42 -0.55 8.29 9.10 1aiwA13 TYR 39 HA 0.05 0.17 0.96 -0.75 4.56 4.98 1aiwA13 TYR 39 HB2 -0.33 -0.01 -0.10 -0.04 3.06 2.57 1aiwA13 TYR 39 HB3 0.05 -0.08 -0.10 -0.04 2.98 2.81 1aiwA13 TYR 39 HD2 -0.09 -0.01 -0.27 -0.04 7.15 6.73 1aiwA13 TYR 39 HE2 -0.01 0.13 -0.10 -0.04 6.85 6.82 1aiwA13 THR 40 H 0.34 0.69 0.33 -0.55 8.28 9.09 1aiwA13 THR 40 HA 0.32 0.26 0.85 -0.75 4.39 5.07 1aiwA13 THR 40 HB 0.13 0.01 -0.02 -0.04 4.32 4.39 1aiwA13 THR 40 HG23 0.08 0.05 -0.27 -0.04 1.22 1.04 1aiwA13 ALA 41 H 0.06 0.46 0.10 -0.55 8.40 8.47 1aiwA13 ALA 41 HA -0.49 0.25 0.82 -0.75 4.34 4.16 1aiwA13 ALA 41 HB3 -0.72 -0.02 -0.28 -0.04 1.41 0.35 1aiwA13 ASN 42 H -0.67 0.61 0.25 -0.55 8.53 8.17 1aiwA13 ASN 42 HA -0.05 0.13 0.55 -0.75 4.76 4.64 1aiwA13 ASN 42 HB2 -1.30 -0.05 0.11 -0.04 2.88 1.60 1aiwA13 ASN 42 HB3 0.14 0.01 -0.00 -0.04 2.79 2.90 1aiwA13 ASN 42 HD21 -0.12 0.08 -0.59 -0.04 7.03 6.36 1aiwA13 ASN 42 HD22 -0.44 0.38 -0.48 -0.04 7.74 7.16 1aiwA13 TRP 43 H -0.55 0.03 -0.01 -0.55 7.97 6.90 1aiwA13 TRP 43 HA -0.03 0.17 0.78 -0.75 4.62 4.78 1aiwA13 TRP 43 HB2 -0.03 0.04 0.05 -0.04 3.23 3.25 1aiwA13 TRP 43 HB3 -0.04 0.11 -0.02 -0.04 3.23 3.24 1aiwA13 TRP 43 HD1 -0.04 0.06 0.11 -0.04 7.22 7.31 1aiwA13 TRP 43 HE1 -0.07 0.02 0.05 -0.04 10.20 10.16 1aiwA13 TRP 43 HE3 -0.04 0.11 -0.23 -0.04 7.59 7.40 1aiwA13 TRP 43 HZ2 -0.04 -0.00 0.03 -0.04 7.44 7.38 1aiwA13 TRP 43 HZ3 -0.02 0.05 -0.02 -0.04 7.13 7.09 1aiwA13 TRP 43 HH2 -0.02 0.02 0.03 -0.04 7.19 7.17 1aiwA13 TYR 44 H -0.24 0.28 0.22 -0.55 8.29 7.99 1aiwA13 TYR 44 HA -0.18 0.25 0.78 -0.75 4.56 4.65 1aiwA13 TYR 44 HB2 0.01 0.05 -0.22 -0.04 3.06 2.86 1aiwA13 TYR 44 HB3 0.08 -0.03 0.03 -0.04 2.98 3.02 1aiwA13 TYR 44 HD2 -0.18 -0.01 -0.16 -0.04 7.15 6.75 1aiwA13 TYR 44 HE2 -0.58 0.01 -0.11 -0.04 6.85 6.13 1aiwA13 THR 45 H -0.77 0.64 0.31 -0.55 8.28 7.91 1aiwA13 THR 45 HA -0.25 0.05 0.41 -0.75 4.39 3.84 1aiwA13 THR 45 HB -0.63 0.20 0.25 -0.04 4.32 4.10 1aiwA13 THR 45 HG23 -1.78 -0.03 -0.24 -0.04 1.22 -0.87 1aiwA13 ALA 46 H -0.22 0.19 0.09 -0.55 8.40 7.92 1aiwA13 ALA 46 HA -1.90 0.05 0.62 -0.75 4.34 2.36 1aiwA13 ALA 46 HB3 -0.44 0.04 0.14 -0.04 1.41 1.11 1aiwA13 SER 47 H 0.21 0.18 0.03 -0.55 8.46 8.33 1aiwA13 SER 47 HA 0.31 0.20 0.80 -0.75 4.49 5.04 1aiwA13 SER 47 HB2 0.19 -0.02 0.02 -0.04 3.95 4.09 1aiwA13 SER 47 HB3 0.11 0.05 0.04 -0.04 3.93 4.09 1aiwA13 VAL 48 H -0.07 0.16 0.08 -0.55 8.24 7.85 1aiwA13 VAL 48 HA -1.30 0.08 0.27 -0.75 4.13 2.42 1aiwA13 VAL 48 HB -0.36 -0.06 0.09 -0.04 2.12 1.76 1aiwA13 VAL 48 HG13 -1.11 0.04 -0.09 -0.04 0.97 -0.23 1aiwA13 VAL 48 HG23 -0.40 0.02 0.06 -0.04 0.95 0.59 1aiwA13 PRO 49 HA -2.74 0.02 0.32 -0.51 4.44 1.53 1aiwA13 PRO 49 HB2 -0.99 0.06 -0.11 -0.04 2.28 1.19 1aiwA13 PRO 49 HB3 -1.71 0.02 -0.10 -0.04 2.02 0.18 1aiwA13 PRO 49 HG2 -0.47 0.03 -0.15 -0.04 2.03 1.40 1aiwA13 PRO 49 HG3 -1.27 0.05 -0.10 -0.04 2.03 0.68 1aiwA13 PRO 49 HD2 -1.19 0.07 0.11 -0.04 3.68 2.62 1aiwA13 PRO 49 HD3 -0.40 0.16 -0.06 -0.04 3.65 3.30 1aiwA13 GLY 50 H -0.99 0.09 -0.04 -0.55 8.43 6.94 1aiwA13 GLY 50 HA2 -0.26 -0.01 0.22 -0.51 4.01 3.45 1aiwA13 GLY 50 HA3 -0.61 0.13 0.30 -0.51 4.01 3.31 1aiwA13 SER 51 H -0.42 0.48 -0.71 -0.55 8.46 7.27 1aiwA13 SER 51 HA -0.07 0.07 0.43 -0.75 4.49 4.17 1aiwA13 SER 51 HB2 -0.14 0.01 0.01 -0.04 3.95 3.78 1aiwA13 SER 51 HB3 -0.26 -0.01 -0.03 -0.04 3.93 3.59 1aiwA13 ASP 52 H -0.11 0.47 -0.18 -0.55 8.40 8.04 1aiwA13 ASP 52 HA 0.03 0.10 0.47 -0.75 4.63 4.48 1aiwA13 ASP 52 HB2 0.04 -0.07 -0.08 -0.04 2.71 2.56 1aiwA13 ASP 52 HB3 0.27 0.04 -0.06 -0.04 2.70 2.91 1aiwA13 SER 53 H 0.18 0.27 0.11 -0.55 8.46 8.48 1aiwA13 SER 53 HA 0.06 0.15 0.48 -0.75 4.49 4.43 1aiwA13 SER 53 HB2 0.05 -0.05 -0.11 -0.04 3.95 3.80 1aiwA13 SER 53 HB3 0.07 -0.05 0.09 -0.04 3.93 4.00 1aiwA13 SER 54 H -0.16 0.23 0.15 -0.55 8.46 8.14 1aiwA13 SER 54 HA -1.20 0.07 0.34 -0.75 4.49 2.94 1aiwA13 SER 54 HB2 -1.05 0.13 0.18 -0.04 3.95 3.18 1aiwA13 SER 54 HB3 -2.39 -0.15 0.22 -0.04 3.93 1.56 1aiwA13 TRP 55 H -0.03 0.07 -0.39 -0.55 7.97 7.07 1aiwA13 TRP 55 HA -0.15 0.26 0.73 -0.75 4.62 4.71 1aiwA13 TRP 55 HB2 -0.17 0.03 -0.16 -0.04 3.23 2.89 1aiwA13 TRP 55 HB3 -0.12 -0.02 -0.08 -0.04 3.23 2.96 1aiwA13 TRP 55 HD1 -0.19 -0.08 -0.20 -0.04 7.22 6.71 1aiwA13 TRP 55 HE1 -0.12 0.22 -0.19 -0.04 10.20 10.07 1aiwA13 TRP 55 HE3 0.00 0.10 -0.51 -0.04 7.59 7.14 1aiwA13 TRP 55 HZ2 0.22 -0.02 -0.19 -0.04 7.44 7.41 1aiwA13 TRP 55 HZ3 0.08 0.10 -0.30 -0.04 7.13 6.97 1aiwA13 TRP 55 HH2 0.31 -0.04 -0.17 -0.04 7.19 7.25 1aiwA13 THR 56 H 0.40 0.35 0.17 -0.55 8.28 8.65 1aiwA13 THR 56 HA 0.16 0.05 0.66 -0.75 4.39 4.50 1aiwA13 THR 56 HB 0.10 0.07 -0.02 -0.04 4.32 4.43 1aiwA13 THR 56 HG23 0.07 0.02 -0.08 -0.04 1.22 1.20 1aiwA13 GLN 57 H 0.17 0.13 0.14 -0.55 8.47 8.37 1aiwA13 GLN 57 HA -0.08 0.14 0.77 -0.75 4.36 4.43 1aiwA13 GLN 57 HB2 0.08 -0.03 0.12 -0.04 2.15 2.28 1aiwA13 GLN 57 HB3 0.01 0.00 0.12 -0.04 2.02 2.11 1aiwA13 GLN 57 HG2 -0.16 -0.07 -0.01 -0.04 2.40 2.12 1aiwA13 GLN 57 HG3 -0.54 0.18 0.21 -0.04 2.39 2.21 1aiwA13 GLN 57 HE21 -0.03 0.01 0.01 -0.04 6.97 6.91 1aiwA13 GLN 57 HE22 -0.20 -0.03 -0.01 -0.04 7.69 7.41 1aiwA13 VAL 58 H -0.13 0.60 0.37 -0.55 8.24 8.52 1aiwA13 VAL 58 HA -0.01 0.16 0.78 -0.75 4.13 4.30 1aiwA13 VAL 58 HB -0.00 -0.01 -0.01 -0.04 2.12 2.05 1aiwA13 VAL 58 HG13 0.04 0.02 -0.12 -0.04 0.97 0.86 1aiwA13 VAL 58 HG23 0.03 -0.00 -0.29 -0.04 0.95 0.65 1aiwA13 GLY 59 H -0.16 0.28 0.30 -0.55 8.43 8.31 1aiwA13 GLY 59 HA2 -0.07 0.06 0.31 -0.51 4.01 3.80 1aiwA13 GLY 59 HA3 -0.06 0.15 0.62 -0.51 4.01 4.20 1aiwA13 SER 60 H -0.07 0.40 0.22 -0.55 8.46 8.47 1aiwA13 SER 60 HA -0.12 0.08 0.70 -0.75 4.49 4.40 1aiwA13 SER 60 HB2 -0.08 0.18 -0.10 -0.04 3.95 3.92 1aiwA13 SER 60 HB3 -0.11 0.01 -0.10 -0.04 3.93 3.69 1aiwA13 CYS 61 H -0.06 0.64 0.28 -0.55 8.50 8.81 1aiwA13 CYS 61 HA -0.04 0.08 0.74 -0.75 4.58 4.61 1aiwA13 CYS 61 HB2 -0.04 0.05 0.25 -0.04 2.97 3.19 1aiwA13 CYS 61 HB3 -0.03 0.07 0.04 -0.04 2.97 3.01 1aiwA13 ASN 62 H -0.05 0.33 0.12 -0.55 8.53 8.38 1aiwA13 ASN 62 HA -0.04 0.14 0.37 -0.75 4.76 4.49 1aiwA13 ASN 62 HB2 -0.04 0.11 0.08 -0.04 2.88 2.99 1aiwA13 ASN 62 HB3 -0.04 -0.01 0.08 -0.04 2.79 2.78 1aiwA13 ASN 62 HD21 -0.03 -0.09 -0.01 -0.04 7.03 6.86 1aiwA13 ASN 62 HD22 -0.03 0.48 0.02 -0.04 7.74 8.17