============================================================================= 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 2.366 8.573 -6.544 -99.200 -91.000 TRP 13 1.040 7.003 8.275 -1.329 -99.200 -91.000 TRP6 13 1.020 5.783 6.736 -2.686 -99.200 -91.000 TRP 18 1.040 16.602 14.104 6.802 -99.200 -91.000 TRP6 18 1.020 16.282 15.705 8.550 -99.200 -91.000 HIS 25 0.900 12.178 4.756 1.472 -99.200 -91.000 TYR 34 0.840 -2.616 6.145 -8.206 -99.200 -91.000 TYR 39 0.840 -2.869 -0.515 -4.309 -99.200 -91.000 TRP 43 1.040 10.477 -5.253 -2.824 -99.200 -91.000 TRP6 43 1.020 8.958 -6.964 -3.511 -99.200 -91.000 TYR 44 0.840 13.882 1.399 0.091 -99.200 -91.000 TRP 55 1.040 3.522 -0.092 -4.669 -99.200 -91.000 TRP6 55 1.020 3.609 1.090 -2.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiwA6 MET 1 HA -0.03 0.15 0.43 -0.75 4.52 4.31 1aiwA6 MET 1 HB2 -0.03 -0.03 0.08 -0.04 2.15 2.13 1aiwA6 MET 1 HB3 -0.04 -0.04 0.07 -0.04 2.03 1.99 1aiwA6 MET 1 HG2 -0.03 -0.04 -0.03 -0.04 2.63 2.49 1aiwA6 MET 1 HG3 -0.04 -0.04 -0.26 -0.04 2.56 2.17 1aiwA6 MET 1 HE3 -0.03 -0.03 -0.11 -0.04 2.10 1.89 1aiwA6 GLY 2 H -0.04 0.67 0.06 -0.55 8.43 8.57 1aiwA6 GLY 2 HA2 -0.05 0.14 0.44 -0.51 4.01 4.02 1aiwA6 GLY 2 HA3 -0.05 0.06 0.22 -0.51 4.01 3.74 1aiwA6 ASP 3 H -0.04 0.26 0.07 -0.55 8.40 8.14 1aiwA6 ASP 3 HA -0.05 0.11 0.26 -0.75 4.63 4.20 1aiwA6 ASP 3 HB2 -0.06 0.03 -0.06 -0.04 2.71 2.58 1aiwA6 ASP 3 HB3 -0.09 -0.15 0.12 -0.04 2.70 2.53 1aiwA6 CYS 4 H -0.03 0.06 -0.49 -0.55 8.50 7.48 1aiwA6 CYS 4 HA -0.04 -0.00 0.43 -0.75 4.58 4.22 1aiwA6 CYS 4 HB2 -0.02 0.04 -0.11 -0.04 2.97 2.83 1aiwA6 CYS 4 HB3 -0.03 -0.21 -0.08 -0.04 2.97 2.61 1aiwA6 ALA 5 H -0.03 0.07 -0.35 -0.55 8.40 7.54 1aiwA6 ALA 5 HA -0.03 0.09 0.32 -0.75 4.34 3.97 1aiwA6 ALA 5 HB3 -0.02 0.02 0.10 -0.04 1.41 1.46 1aiwA6 ASN 6 H -0.03 0.03 0.00 -0.55 8.53 7.99 1aiwA6 ASN 6 HA -0.03 0.16 0.46 -0.75 4.76 4.59 1aiwA6 ASN 6 HB2 -0.03 0.12 0.15 -0.04 2.88 3.08 1aiwA6 ASN 6 HB3 -0.02 0.10 -0.17 -0.04 2.79 2.65 1aiwA6 ASN 6 HD21 -0.02 -0.02 -0.12 -0.04 7.03 6.83 1aiwA6 ASN 6 HD22 -0.02 0.05 -0.08 -0.04 7.74 7.65 1aiwA6 ALA 7 H -0.03 -0.16 -0.02 -0.55 8.40 7.65 1aiwA6 ALA 7 HA -0.02 0.26 0.72 -0.75 4.34 4.55 1aiwA6 ALA 7 HB3 -0.01 -0.01 -0.03 -0.04 1.41 1.30 1aiwA6 ASN 8 H -0.01 0.14 0.06 -0.55 8.53 8.17 1aiwA6 ASN 8 HA -0.04 0.15 0.42 -0.75 4.76 4.54 1aiwA6 ASN 8 HB2 0.02 -0.11 0.17 -0.04 2.88 2.93 1aiwA6 ASN 8 HB3 0.02 0.14 0.05 -0.04 2.79 2.96 1aiwA6 ASN 8 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.92 1aiwA6 ASN 8 HD22 0.01 0.63 0.02 -0.04 7.74 8.36 1aiwA6 VAL 9 H -0.07 0.35 0.30 -0.55 8.24 8.27 1aiwA6 VAL 9 HA -0.01 0.08 0.74 -0.75 4.13 4.18 1aiwA6 VAL 9 HB -0.04 -0.17 -0.09 -0.04 2.12 1.79 1aiwA6 VAL 9 HG13 -0.09 0.04 0.07 -0.04 0.97 0.95 1aiwA6 VAL 9 HG23 0.02 -0.05 -0.10 -0.04 0.95 0.77 1aiwA6 TYR 10 H 0.02 0.62 0.30 -0.55 8.29 8.69 1aiwA6 TYR 10 HA -0.77 -0.06 0.37 -0.75 4.56 3.34 1aiwA6 TYR 10 HB2 -0.46 0.00 0.08 -0.04 3.06 2.64 1aiwA6 TYR 10 HB3 -0.22 0.02 0.26 -0.04 2.98 3.00 1aiwA6 TYR 10 HD2 -0.57 -0.02 -0.03 -0.04 7.15 6.49 1aiwA6 TYR 10 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.76 1aiwA6 PRO 11 HA -1.60 -0.02 0.26 -0.51 4.44 2.58 1aiwA6 PRO 11 HB2 -0.59 0.04 0.17 -0.04 2.28 1.86 1aiwA6 PRO 11 HB3 -0.64 0.02 0.07 -0.04 2.02 1.43 1aiwA6 PRO 11 HG2 -0.37 0.05 0.02 -0.04 2.03 1.69 1aiwA6 PRO 11 HG3 -0.40 0.01 0.06 -0.04 2.03 1.66 1aiwA6 PRO 11 HD2 -0.45 0.13 0.31 -0.04 3.68 3.62 1aiwA6 PRO 11 HD3 -0.90 0.08 0.12 -0.04 3.65 2.91 1aiwA6 ASN 12 H -0.40 0.75 0.12 -0.55 8.53 8.45 1aiwA6 ASN 12 HA -0.19 0.10 0.52 -0.75 4.76 4.44 1aiwA6 ASN 12 HB2 -0.14 -0.08 0.14 -0.04 2.88 2.75 1aiwA6 ASN 12 HB3 -0.10 -0.00 0.16 -0.04 2.79 2.81 1aiwA6 ASN 12 HD21 -0.11 0.06 0.05 -0.04 7.03 6.99 1aiwA6 ASN 12 HD22 -0.10 -0.17 0.11 -0.04 7.74 7.55 1aiwA6 TRP 13 H -0.36 0.55 -0.28 -0.55 7.97 7.34 1aiwA6 TRP 13 HA 0.06 -0.03 0.18 -0.75 4.62 4.07 1aiwA6 TRP 13 HB2 -0.04 -0.02 -0.02 -0.04 3.23 3.10 1aiwA6 TRP 13 HB3 -0.03 -0.05 -0.20 -0.04 3.23 2.91 1aiwA6 TRP 13 HD1 0.04 -0.02 -0.57 -0.04 7.22 6.63 1aiwA6 TRP 13 HE1 0.11 0.04 -0.09 -0.04 10.20 10.22 1aiwA6 TRP 13 HE3 0.28 -0.01 -0.15 -0.04 7.59 7.66 1aiwA6 TRP 13 HZ2 0.30 0.13 0.00 -0.04 7.44 7.83 1aiwA6 TRP 13 HZ3 0.38 0.00 -0.14 -0.04 7.13 7.33 1aiwA6 TRP 13 HH2 0.17 0.14 -0.45 -0.04 7.19 7.00 1aiwA6 VAL 14 H 0.23 0.00 0.13 -0.55 8.24 8.05 1aiwA6 VAL 14 HA 0.04 0.15 0.58 -0.75 4.13 4.14 1aiwA6 VAL 14 HB 0.03 -0.15 0.25 -0.04 2.12 2.21 1aiwA6 VAL 14 HG13 -0.00 -0.01 -0.01 -0.04 0.97 0.91 1aiwA6 VAL 14 HG23 0.10 -0.01 0.10 -0.04 0.95 1.09 1aiwA6 SER 15 H -0.17 0.26 0.34 -0.55 8.46 8.34 1aiwA6 SER 15 HA -0.15 0.12 0.66 -0.75 4.49 4.37 1aiwA6 SER 15 HB2 -0.38 -0.14 0.07 -0.04 3.95 3.46 1aiwA6 SER 15 HB3 -1.34 0.03 -0.07 -0.04 3.93 2.51 1aiwA6 LYS 16 H -0.11 0.18 0.12 -0.55 8.42 8.06 1aiwA6 LYS 16 HA -0.02 0.14 0.77 -0.75 4.32 4.45 1aiwA6 LYS 16 HB2 -0.10 -0.06 -0.22 -0.04 1.87 1.45 1aiwA6 LYS 16 HB3 -0.18 -0.03 -0.11 -0.04 1.79 1.42 1aiwA6 LYS 16 HG2 -0.08 0.01 -0.60 -0.04 1.46 0.74 1aiwA6 LYS 16 HG3 -0.09 -0.02 -0.34 -0.04 1.46 0.97 1aiwA6 LYS 16 HD2 -0.15 -0.05 -0.04 -0.04 1.69 1.41 1aiwA6 LYS 16 HD3 -0.29 0.07 -0.23 -0.04 1.68 1.19 1aiwA6 LYS 16 HE2 -0.09 -0.02 -0.06 -0.04 2.99 2.78 1aiwA6 LYS 16 HE3 -0.14 -0.00 0.02 -0.04 2.99 2.82 1aiwA6 ASP 17 H 0.06 0.33 0.11 -0.55 8.40 8.36 1aiwA6 ASP 17 HA 0.21 0.07 0.44 -0.75 4.63 4.59 1aiwA6 ASP 17 HB2 0.32 -0.02 0.12 -0.04 2.71 3.09 1aiwA6 ASP 17 HB3 0.34 -0.01 0.02 -0.04 2.70 3.02 1aiwA6 TRP 18 H -0.04 0.26 -0.11 -0.55 7.97 7.53 1aiwA6 TRP 18 HA 0.04 0.14 0.41 -0.75 4.62 4.45 1aiwA6 TRP 18 HB2 0.03 -0.05 0.06 -0.04 3.23 3.22 1aiwA6 TRP 18 HB3 0.03 0.18 -0.07 -0.04 3.23 3.33 1aiwA6 TRP 18 HD1 0.04 -0.03 -0.21 -0.04 7.22 6.98 1aiwA6 TRP 18 HE1 0.03 0.04 -0.03 -0.04 10.20 10.19 1aiwA6 TRP 18 HE3 0.02 -0.03 -0.10 -0.04 7.59 7.44 1aiwA6 TRP 18 HZ2 0.02 0.03 -0.11 -0.04 7.44 7.34 1aiwA6 TRP 18 HZ3 0.01 0.04 -0.04 -0.04 7.13 7.10 1aiwA6 TRP 18 HH2 0.01 0.05 -0.08 -0.04 7.19 7.13 1aiwA6 ALA 19 H 0.25 0.16 0.09 -0.55 8.40 8.36 1aiwA6 ALA 19 HA -0.03 0.10 0.31 -0.75 4.34 3.97 1aiwA6 ALA 19 HB3 0.12 0.00 0.10 -0.04 1.41 1.60 1aiwA6 GLY 20 H -0.14 0.02 -0.11 -0.55 8.43 7.66 1aiwA6 GLY 20 HA2 -0.37 0.18 0.60 -0.51 4.01 3.91 1aiwA6 GLY 20 HA3 -0.45 -0.05 0.31 -0.51 4.01 3.31 1aiwA6 GLY 21 H -1.39 0.46 -0.51 -0.55 8.43 6.45 1aiwA6 GLY 21 HA2 -1.02 0.07 0.54 -0.51 4.01 3.08 1aiwA6 GLY 21 HA3 -1.34 -0.12 0.32 -0.51 4.01 2.37 1aiwA6 GLN 22 H -0.14 0.02 0.16 -0.55 8.47 7.97 1aiwA6 GLN 22 HA -0.10 0.21 0.72 -0.75 4.36 4.44 1aiwA6 GLN 22 HB2 0.02 -0.07 0.12 -0.04 2.15 2.18 1aiwA6 GLN 22 HB3 0.00 0.10 0.13 -0.04 2.02 2.22 1aiwA6 GLN 22 HG2 -0.04 0.08 -0.00 -0.04 2.40 2.39 1aiwA6 GLN 22 HG3 -0.02 -0.09 -0.03 -0.04 2.39 2.20 1aiwA6 GLN 22 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 1aiwA6 GLN 22 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 1aiwA6 PRO 23 HA 0.08 0.17 0.37 -0.51 4.44 4.54 1aiwA6 PRO 23 HB2 0.13 0.05 0.09 -0.04 2.28 2.51 1aiwA6 PRO 23 HB3 0.22 0.02 0.07 -0.04 2.02 2.29 1aiwA6 PRO 23 HG2 -0.04 -0.02 0.10 -0.04 2.03 2.02 1aiwA6 PRO 23 HG3 -0.00 0.19 0.03 -0.04 2.03 2.21 1aiwA6 PRO 23 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 1aiwA6 PRO 23 HD3 -0.05 0.16 0.20 -0.04 3.65 3.92 1aiwA6 THR 24 H 0.12 0.56 0.39 -0.55 8.28 8.81 1aiwA6 THR 24 HA 0.24 0.15 0.84 -0.75 4.39 4.88 1aiwA6 THR 24 HB 0.22 0.02 -0.23 -0.04 4.32 4.29 1aiwA6 THR 24 HG23 0.20 -0.01 -0.08 -0.04 1.22 1.29 1aiwA6 HIS 25 H -0.25 0.42 0.23 -0.55 8.41 8.27 1aiwA6 HIS 25 HA -1.80 0.08 0.56 -0.75 4.63 2.71 1aiwA6 HIS 25 HB2 -0.69 0.04 -0.03 -0.04 3.26 2.54 1aiwA6 HIS 25 HB3 -0.48 0.22 -0.24 -0.04 3.20 2.65 1aiwA6 HIS 25 HD2 -1.15 0.05 -0.47 -0.04 6.97 5.35 1aiwA6 HIS 25 HE1 -0.05 0.13 -0.23 -0.04 7.75 7.55 1aiwA6 ASN 26 H -0.48 0.77 0.40 -0.55 8.53 8.67 1aiwA6 ASN 26 HA -0.14 -0.01 0.98 -0.75 4.76 4.84 1aiwA6 ASN 26 HB2 0.10 0.02 0.11 -0.04 2.88 3.07 1aiwA6 ASN 26 HB3 -0.04 0.08 -0.01 -0.04 2.79 2.78 1aiwA6 ASN 26 HD21 0.28 0.50 -0.37 -0.04 7.03 7.41 1aiwA6 ASN 26 HD22 0.33 0.34 -0.39 -0.04 7.74 7.98 1aiwA6 GLU 27 H -0.15 0.16 0.17 -0.55 8.60 8.23 1aiwA6 GLU 27 HA -0.17 0.15 0.79 -0.75 4.29 4.31 1aiwA6 GLU 27 HB2 -0.11 -0.05 0.06 -0.04 2.09 1.95 1aiwA6 GLU 27 HB3 -0.02 0.12 0.04 -0.04 1.99 2.09 1aiwA6 GLU 27 HG2 0.08 0.14 0.19 -0.04 2.34 2.72 1aiwA6 GLU 27 HG3 -0.33 -0.07 -0.06 -0.04 2.34 1.84 1aiwA6 ALA 28 H 0.01 0.55 0.09 -0.55 8.40 8.51 1aiwA6 ALA 28 HA -0.05 0.01 -0.21 -0.75 4.34 3.33 1aiwA6 ALA 28 HB3 0.07 0.01 0.06 -0.04 1.41 1.50 1aiwA6 GLY 29 H -0.02 0.68 0.20 -0.55 8.43 8.75 1aiwA6 GLY 29 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 1aiwA6 GLY 29 HA3 0.02 0.09 0.53 -0.51 4.01 4.14 1aiwA6 GLN 30 H -0.01 0.68 -0.15 -0.55 8.47 8.44 1aiwA6 GLN 30 HA 0.04 0.07 0.63 -0.75 4.36 4.35 1aiwA6 GLN 30 HB2 -0.01 -0.10 0.25 -0.04 2.15 2.25 1aiwA6 GLN 30 HB3 0.05 0.02 0.14 -0.04 2.02 2.18 1aiwA6 GLN 30 HG2 -0.00 0.06 -0.02 -0.04 2.40 2.40 1aiwA6 GLN 30 HG3 -0.02 0.19 -0.14 -0.04 2.39 2.38 1aiwA6 GLN 30 HE21 -0.08 -0.00 -0.03 -0.04 6.97 6.82 1aiwA6 GLN 30 HE22 -0.03 0.09 -0.05 -0.04 7.69 7.67 1aiwA6 SER 31 H 0.08 0.14 0.26 -0.55 8.46 8.39 1aiwA6 SER 31 HA 0.19 0.20 0.83 -0.75 4.49 4.96 1aiwA6 SER 31 HB2 0.07 0.01 0.06 -0.04 3.95 4.05 1aiwA6 SER 31 HB3 0.07 0.02 0.04 -0.04 3.93 4.01 1aiwA6 ILE 32 H 0.14 0.62 0.42 -0.55 8.25 8.88 1aiwA6 ILE 32 HA 0.08 0.16 0.44 -0.75 4.18 4.11 1aiwA6 ILE 32 HB 0.30 0.07 -0.28 -0.04 1.89 1.94 1aiwA6 ILE 32 HG12 0.00 0.05 -0.01 -0.04 1.49 1.49 1aiwA6 ILE 32 HG13 0.06 0.14 -0.16 -0.04 1.21 1.22 1aiwA6 ILE 32 HG23 -0.07 -0.01 -0.27 -0.04 0.93 0.54 1aiwA6 ILE 32 HD13 0.19 -0.06 -0.34 -0.04 0.88 0.63 1aiwA6 VAL 33 H 0.02 0.65 0.39 -0.55 8.24 8.75 1aiwA6 VAL 33 HA 0.06 0.29 0.87 -0.75 4.13 4.60 1aiwA6 VAL 33 HB 0.00 0.02 -0.15 -0.04 2.12 1.95 1aiwA6 VAL 33 HG13 -0.01 0.01 -0.34 -0.04 0.97 0.59 1aiwA6 VAL 33 HG23 -0.01 -0.01 -0.27 -0.04 0.95 0.63 1aiwA6 TYR 34 H 0.13 0.25 0.05 -0.55 8.29 8.17 1aiwA6 TYR 34 HA -0.01 0.11 0.78 -0.75 4.56 4.68 1aiwA6 TYR 34 HB2 -0.23 0.01 0.02 -0.04 3.06 2.82 1aiwA6 TYR 34 HB3 -0.07 0.02 0.06 -0.04 2.98 2.96 1aiwA6 TYR 34 HD2 -0.02 0.06 0.03 -0.04 7.15 7.18 1aiwA6 TYR 34 HE2 0.01 0.01 -0.04 -0.04 6.85 6.78 1aiwA6 LYS 35 H -0.07 0.24 0.05 -0.55 8.42 8.08 1aiwA6 LYS 35 HA -0.17 0.08 0.52 -0.75 4.32 3.99 1aiwA6 LYS 35 HB2 -0.24 0.02 0.07 -0.04 1.87 1.68 1aiwA6 LYS 35 HB3 -0.36 0.10 0.15 -0.04 1.79 1.65 1aiwA6 LYS 35 HG2 -1.95 0.03 -0.32 -0.04 1.46 -0.83 1aiwA6 LYS 35 HG3 -0.62 -0.04 0.07 -0.04 1.46 0.83 1aiwA6 LYS 35 HD2 -0.47 0.02 -0.02 -0.04 1.69 1.17 1aiwA6 LYS 35 HD3 -0.26 -0.00 0.01 -0.04 1.68 1.38 1aiwA6 LYS 35 HE2 -0.16 0.00 -0.01 -0.04 2.99 2.78 1aiwA6 LYS 35 HE3 -0.25 0.01 0.01 -0.04 2.99 2.71 1aiwA6 GLY 36 H -0.07 0.23 -0.11 -0.55 8.43 7.93 1aiwA6 GLY 36 HA2 -0.05 0.09 0.39 -0.51 4.01 3.92 1aiwA6 GLY 36 HA3 -0.06 0.12 0.36 -0.51 4.01 3.92 1aiwA6 ASN 37 H -0.03 0.58 -0.11 -0.55 8.53 8.43 1aiwA6 ASN 37 HA -0.14 0.12 0.72 -0.75 4.76 4.71 1aiwA6 ASN 37 HB2 0.04 -0.05 0.04 -0.04 2.88 2.87 1aiwA6 ASN 37 HB3 -0.54 0.10 -0.01 -0.04 2.79 2.31 1aiwA6 ASN 37 HD21 0.03 -0.01 0.02 -0.04 7.03 7.03 1aiwA6 ASN 37 HD22 0.18 0.00 0.02 -0.04 7.74 7.90 1aiwA6 LEU 38 H -0.26 0.79 0.23 -0.55 8.37 8.58 1aiwA6 LEU 38 HA -0.07 0.17 0.62 -0.75 4.35 4.32 1aiwA6 LEU 38 HB2 -0.08 -0.02 -0.54 -0.04 1.64 0.96 1aiwA6 LEU 38 HB3 -0.14 -0.01 -0.33 -0.04 1.64 1.12 1aiwA6 LEU 38 HG -0.03 0.00 -0.25 -0.04 1.64 1.33 1aiwA6 LEU 38 HD13 -0.01 0.02 -0.10 -0.04 0.93 0.80 1aiwA6 LEU 38 HD23 -0.04 0.00 -0.23 -0.04 0.89 0.58 1aiwA6 TYR 39 H 0.08 0.83 0.37 -0.55 8.29 9.02 1aiwA6 TYR 39 HA 0.06 0.21 0.82 -0.75 4.56 4.90 1aiwA6 TYR 39 HB2 -0.27 -0.01 -0.18 -0.04 3.06 2.57 1aiwA6 TYR 39 HB3 0.16 -0.06 -0.28 -0.04 2.98 2.76 1aiwA6 TYR 39 HD2 -0.06 0.06 -0.42 -0.04 7.15 6.69 1aiwA6 TYR 39 HE2 -0.01 -0.00 -0.14 -0.04 6.85 6.66 1aiwA6 THR 40 H 0.30 0.63 0.17 -0.55 8.28 8.83 1aiwA6 THR 40 HA 0.28 0.23 0.82 -0.75 4.39 4.97 1aiwA6 THR 40 HB 0.09 -0.02 -0.05 -0.04 4.32 4.30 1aiwA6 THR 40 HG23 0.06 0.03 -0.39 -0.04 1.22 0.89 1aiwA6 ALA 41 H 0.12 0.76 0.09 -0.55 8.40 8.82 1aiwA6 ALA 41 HA -0.64 -0.11 0.40 -0.75 4.34 3.24 1aiwA6 ALA 41 HB3 -0.46 0.05 -0.27 -0.04 1.41 0.69 1aiwA6 ASN 42 H -0.77 -0.00 0.05 -0.55 8.53 7.26 1aiwA6 ASN 42 HA -0.10 0.18 0.54 -0.75 4.76 4.63 1aiwA6 ASN 42 HB2 -1.57 -0.15 0.09 -0.04 2.88 1.21 1aiwA6 ASN 42 HB3 0.03 0.07 -0.02 -0.04 2.79 2.82 1aiwA6 ASN 42 HD21 -0.00 0.12 -0.02 -0.04 7.03 7.09 1aiwA6 ASN 42 HD22 0.18 -0.04 -0.00 -0.04 7.74 7.83 1aiwA6 TRP 43 H -0.64 -0.08 -0.09 -0.55 7.97 6.61 1aiwA6 TRP 43 HA -0.02 0.20 0.79 -0.75 4.62 4.84 1aiwA6 TRP 43 HB2 -0.02 0.06 0.05 -0.04 3.23 3.28 1aiwA6 TRP 43 HB3 -0.04 0.12 -0.03 -0.04 3.23 3.24 1aiwA6 TRP 43 HD1 -0.06 0.11 0.15 -0.04 7.22 7.38 1aiwA6 TRP 43 HE1 -0.10 0.02 0.08 -0.04 10.20 10.16 1aiwA6 TRP 43 HE3 -0.04 0.10 -0.22 -0.04 7.59 7.39 1aiwA6 TRP 43 HZ2 -0.06 -0.02 -0.12 -0.04 7.44 7.19 1aiwA6 TRP 43 HZ3 -0.02 0.07 -0.03 -0.04 7.13 7.11 1aiwA6 TRP 43 HH2 -0.03 0.15 -0.12 -0.04 7.19 7.15 1aiwA6 TYR 44 H -0.17 0.26 0.17 -0.55 8.29 8.00 1aiwA6 TYR 44 HA -0.11 0.23 0.74 -0.75 4.56 4.66 1aiwA6 TYR 44 HB2 0.07 0.03 -0.27 -0.04 3.06 2.85 1aiwA6 TYR 44 HB3 0.07 -0.02 0.05 -0.04 2.98 3.05 1aiwA6 TYR 44 HD2 -0.11 -0.02 -0.13 -0.04 7.15 6.85 1aiwA6 TYR 44 HE2 -0.32 0.02 -0.09 -0.04 6.85 6.42 1aiwA6 THR 45 H -0.42 0.76 0.35 -0.55 8.28 8.43 1aiwA6 THR 45 HA -0.21 0.09 0.50 -0.75 4.39 4.01 1aiwA6 THR 45 HB -0.79 0.11 0.11 -0.04 4.32 3.71 1aiwA6 THR 45 HG23 -1.76 -0.03 -0.13 -0.04 1.22 -0.75 1aiwA6 ALA 46 H -0.19 0.11 0.17 -0.55 8.40 7.95 1aiwA6 ALA 46 HA -1.51 0.11 0.64 -0.75 4.34 2.83 1aiwA6 ALA 46 HB3 -0.33 0.04 0.12 -0.04 1.41 1.20 1aiwA6 SER 47 H 0.14 -0.06 0.08 -0.55 8.46 8.08 1aiwA6 SER 47 HA 0.15 0.17 0.67 -0.75 4.49 4.72 1aiwA6 SER 47 HB2 0.13 0.09 0.06 -0.04 3.95 4.19 1aiwA6 SER 47 HB3 0.10 -0.01 0.09 -0.04 3.93 4.07 1aiwA6 VAL 48 H -0.14 0.11 0.09 -0.55 8.24 7.75 1aiwA6 VAL 48 HA -1.07 0.12 0.32 -0.75 4.13 2.74 1aiwA6 VAL 48 HB -0.40 -0.06 0.09 -0.04 2.12 1.71 1aiwA6 VAL 48 HG13 -1.23 0.04 -0.10 -0.04 0.97 -0.36 1aiwA6 VAL 48 HG23 -0.43 0.01 0.05 -0.04 0.95 0.54 1aiwA6 PRO 49 HA -2.76 -0.05 0.26 -0.51 4.44 1.38 1aiwA6 PRO 49 HB2 -0.56 -0.03 -0.16 -0.04 2.28 1.49 1aiwA6 PRO 49 HB3 -1.11 0.02 -0.18 -0.04 2.02 0.71 1aiwA6 PRO 49 HG2 -0.36 0.11 -0.11 -0.04 2.03 1.62 1aiwA6 PRO 49 HG3 -1.00 0.04 -0.08 -0.04 2.03 0.94 1aiwA6 PRO 49 HD2 -0.97 0.06 0.16 -0.04 3.68 2.89 1aiwA6 PRO 49 HD3 -0.52 0.28 0.15 -0.04 3.65 3.52 1aiwA6 GLY 50 H -0.99 0.12 0.00 -0.55 8.43 7.01 1aiwA6 GLY 50 HA2 -0.54 0.07 0.25 -0.51 4.01 3.28 1aiwA6 GLY 50 HA3 -0.77 0.13 0.57 -0.51 4.01 3.42 1aiwA6 SER 51 H -0.32 0.60 -0.27 -0.55 8.46 7.92 1aiwA6 SER 51 HA -0.05 0.05 0.45 -0.75 4.49 4.19 1aiwA6 SER 51 HB2 -0.17 0.04 0.02 -0.04 3.95 3.80 1aiwA6 SER 51 HB3 -0.02 -0.07 0.10 -0.04 3.93 3.91 1aiwA6 ASP 52 H 0.02 0.55 0.02 -0.55 8.40 8.44 1aiwA6 ASP 52 HA 0.08 0.09 0.20 -0.75 4.63 4.24 1aiwA6 ASP 52 HB2 0.06 0.03 -0.09 -0.04 2.71 2.67 1aiwA6 ASP 52 HB3 0.07 -0.01 0.15 -0.04 2.70 2.87 1aiwA6 SER 53 H 0.09 0.05 0.14 -0.55 8.46 8.19 1aiwA6 SER 53 HA 0.16 0.00 0.31 -0.75 4.49 4.22 1aiwA6 SER 53 HB2 0.08 0.08 0.01 -0.04 3.95 4.08 1aiwA6 SER 53 HB3 0.05 0.18 -0.19 -0.04 3.93 3.93 1aiwA6 SER 54 H -0.39 0.01 0.15 -0.55 8.46 7.69 1aiwA6 SER 54 HA -1.13 0.10 0.48 -0.75 4.49 3.18 1aiwA6 SER 54 HB2 -1.33 -0.31 0.14 -0.04 3.95 2.40 1aiwA6 SER 54 HB3 -2.43 0.05 0.14 -0.04 3.93 1.66 1aiwA6 TRP 55 H -0.72 -0.06 0.01 -0.55 7.97 6.66 1aiwA6 TRP 55 HA -0.09 0.10 0.17 -0.75 4.62 4.05 1aiwA6 TRP 55 HB2 -0.16 0.22 -0.09 -0.04 3.23 3.17 1aiwA6 TRP 55 HB3 -0.13 -0.04 -0.14 -0.04 3.23 2.88 1aiwA6 TRP 55 HD1 -0.18 0.19 -0.27 -0.04 7.22 6.92 1aiwA6 TRP 55 HE1 -0.13 -0.03 -0.37 -0.04 10.20 9.62 1aiwA6 TRP 55 HE3 0.02 0.03 -0.56 -0.04 7.59 7.03 1aiwA6 TRP 55 HZ2 0.11 0.09 -0.22 -0.04 7.44 7.39 1aiwA6 TRP 55 HZ3 0.07 0.13 -0.25 -0.04 7.13 7.04 1aiwA6 TRP 55 HH2 0.32 0.01 -0.15 -0.04 7.19 7.33 1aiwA6 THR 56 H 0.18 0.55 0.14 -0.55 8.28 8.59 1aiwA6 THR 56 HA 0.14 0.10 0.63 -0.75 4.39 4.50 1aiwA6 THR 56 HB 0.09 0.00 0.15 -0.04 4.32 4.52 1aiwA6 THR 56 HG23 0.06 0.01 -0.12 -0.04 1.22 1.13 1aiwA6 GLN 57 H 0.17 0.17 0.20 -0.55 8.47 8.47 1aiwA6 GLN 57 HA -0.26 0.13 0.68 -0.75 4.36 4.17 1aiwA6 GLN 57 HB2 0.14 0.02 0.14 -0.04 2.15 2.41 1aiwA6 GLN 57 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.09 1aiwA6 GLN 57 HG2 -0.24 -0.19 0.05 -0.04 2.40 1.98 1aiwA6 GLN 57 HG3 -0.90 0.17 0.11 -0.04 2.39 1.73 1aiwA6 GLN 57 HE21 -0.05 -0.01 -0.01 -0.04 6.97 6.86 1aiwA6 GLN 57 HE22 -0.13 -0.03 -0.02 -0.04 7.69 7.47 1aiwA6 VAL 58 H -0.19 0.65 0.28 -0.55 8.24 8.43 1aiwA6 VAL 58 HA -0.03 0.15 0.75 -0.75 4.13 4.25 1aiwA6 VAL 58 HB -0.02 -0.00 0.05 -0.04 2.12 2.11 1aiwA6 VAL 58 HG13 0.02 0.01 -0.13 -0.04 0.97 0.82 1aiwA6 VAL 58 HG23 -0.00 0.02 -0.29 -0.04 0.95 0.63 1aiwA6 GLY 59 H -0.16 0.14 0.09 -0.55 8.43 7.95 1aiwA6 GLY 59 HA2 -0.08 0.00 0.26 -0.51 4.01 3.69 1aiwA6 GLY 59 HA3 -0.06 0.22 0.88 -0.51 4.01 4.54 1aiwA6 SER 60 H -0.06 0.13 0.15 -0.55 8.46 8.14 1aiwA6 SER 60 HA -0.09 0.18 0.76 -0.75 4.49 4.59 1aiwA6 SER 60 HB2 -0.05 -0.05 0.16 -0.04 3.95 3.97 1aiwA6 SER 60 HB3 -0.05 0.05 0.10 -0.04 3.93 3.99 1aiwA6 CYS 61 H -0.05 0.57 0.23 -0.55 8.50 8.70 1aiwA6 CYS 61 HA -0.04 0.04 0.24 -0.75 4.58 4.07 1aiwA6 CYS 61 HB2 -0.04 -0.02 0.02 -0.04 2.97 2.90 1aiwA6 CYS 61 HB3 -0.03 0.00 0.02 -0.04 2.97 2.91 1aiwA6 ASN 62 H -0.03 -0.02 -0.34 -0.55 8.53 7.59 1aiwA6 ASN 62 HA -0.02 0.18 0.30 -0.75 4.76 4.47 1aiwA6 ASN 62 HB2 -0.02 -0.04 -0.17 -0.04 2.88 2.61 1aiwA6 ASN 62 HB3 -0.02 0.02 0.00 -0.04 2.79 2.75 1aiwA6 ASN 62 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 1aiwA6 ASN 62 HD22 -0.02 0.45 -0.15 -0.04 7.74 7.98