============================================================================= 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 2.608 8.624 -5.947 -99.200 -91.000 TRP 13 1.040 7.281 8.560 -1.269 -99.200 -91.000 TRP6 13 1.020 5.891 6.937 -2.325 -99.200 -91.000 TRP 18 1.040 16.750 9.792 8.255 -99.200 -91.000 TRP6 18 1.020 16.328 11.084 10.222 -99.200 -91.000 HIS 25 0.900 13.174 5.610 -0.188 -99.200 -91.000 TYR 34 0.840 -2.877 5.792 -7.128 -99.200 -91.000 TYR 39 0.840 -3.485 0.544 -3.408 -99.200 -91.000 TRP 43 1.040 10.145 -4.289 -3.349 -99.200 -91.000 TRP6 43 1.020 8.612 -6.003 -3.989 -99.200 -91.000 TYR 44 0.840 14.699 1.974 -0.583 -99.200 -91.000 TRP 55 1.040 2.999 0.354 -4.263 -99.200 -91.000 TRP6 55 1.020 3.147 1.455 -2.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiwA2 MET 1 HA -0.07 -0.05 0.09 -0.75 4.52 3.74 1aiwA2 MET 1 HB2 -0.07 0.17 -0.15 -0.04 2.15 2.05 1aiwA2 MET 1 HB3 -0.05 -0.05 0.03 -0.04 2.03 1.91 1aiwA2 MET 1 HG2 -0.04 -0.01 0.00 -0.04 2.63 2.54 1aiwA2 MET 1 HG3 -0.05 -0.04 0.02 -0.04 2.56 2.45 1aiwA2 MET 1 HE3 -0.03 -0.01 0.01 -0.04 2.10 2.03 1aiwA2 GLY 2 H -0.10 0.13 0.08 -0.55 8.43 8.00 1aiwA2 GLY 2 HA2 -0.07 0.02 0.33 -0.51 4.01 3.79 1aiwA2 GLY 2 HA3 -0.06 0.07 0.49 -0.51 4.01 4.00 1aiwA2 ASP 3 H -0.05 0.34 0.22 -0.55 8.40 8.37 1aiwA2 ASP 3 HA -0.04 -0.12 0.52 -0.75 4.63 4.23 1aiwA2 ASP 3 HB2 -0.02 0.07 -0.08 -0.04 2.71 2.64 1aiwA2 ASP 3 HB3 -0.04 0.07 -0.12 -0.04 2.70 2.58 1aiwA2 CYS 4 H -0.02 0.16 -0.03 -0.55 8.50 8.06 1aiwA2 CYS 4 HA -0.03 0.12 0.60 -0.75 4.58 4.51 1aiwA2 CYS 4 HB2 -0.02 0.03 0.05 -0.04 2.97 2.99 1aiwA2 CYS 4 HB3 -0.02 0.05 0.01 -0.04 2.97 2.96 1aiwA2 ALA 5 H -0.03 0.52 0.17 -0.55 8.40 8.52 1aiwA2 ALA 5 HA -0.03 0.04 0.22 -0.75 4.34 3.82 1aiwA2 ALA 5 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 1aiwA2 ASN 6 H -0.02 0.04 -0.25 -0.55 8.53 7.75 1aiwA2 ASN 6 HA -0.02 0.04 0.38 -0.75 4.76 4.41 1aiwA2 ASN 6 HB2 -0.01 0.01 0.10 -0.04 2.88 2.93 1aiwA2 ASN 6 HB3 -0.01 -0.04 0.07 -0.04 2.79 2.76 1aiwA2 ASN 6 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.93 1aiwA2 ASN 6 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 1aiwA2 ALA 7 H -0.02 0.64 -0.31 -0.55 8.40 8.17 1aiwA2 ALA 7 HA -0.01 0.09 0.75 -0.75 4.34 4.41 1aiwA2 ALA 7 HB3 -0.00 -0.01 -0.10 -0.04 1.41 1.26 1aiwA2 ASN 8 H -0.01 0.13 0.06 -0.55 8.53 8.17 1aiwA2 ASN 8 HA -0.05 0.02 0.34 -0.75 4.76 4.31 1aiwA2 ASN 8 HB2 0.01 -0.10 0.14 -0.04 2.88 2.89 1aiwA2 ASN 8 HB3 -0.05 0.26 0.02 -0.04 2.79 2.99 1aiwA2 ASN 8 HD21 -0.01 -0.06 -0.02 -0.04 7.03 6.89 1aiwA2 ASN 8 HD22 -0.02 0.62 -0.03 -0.04 7.74 8.27 1aiwA2 VAL 9 H -0.07 0.12 0.15 -0.55 8.24 7.89 1aiwA2 VAL 9 HA -0.03 0.05 0.58 -0.75 4.13 3.98 1aiwA2 VAL 9 HB -0.03 0.02 -0.01 -0.04 2.12 2.05 1aiwA2 VAL 9 HG13 -0.07 0.01 -0.01 -0.04 0.97 0.86 1aiwA2 VAL 9 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.85 1aiwA2 TYR 10 H 0.01 0.59 0.30 -0.55 8.29 8.63 1aiwA2 TYR 10 HA -0.69 -0.05 0.39 -0.75 4.56 3.45 1aiwA2 TYR 10 HB2 -0.39 0.06 0.15 -0.04 3.06 2.85 1aiwA2 TYR 10 HB3 -0.15 -0.06 0.20 -0.04 2.98 2.94 1aiwA2 TYR 10 HD2 -0.22 -0.01 -0.13 -0.04 7.15 6.75 1aiwA2 TYR 10 HE2 0.19 0.08 -0.17 -0.04 6.85 6.91 1aiwA2 PRO 11 HA -1.94 0.01 0.26 -0.51 4.44 2.26 1aiwA2 PRO 11 HB2 -0.82 0.02 0.17 -0.04 2.28 1.60 1aiwA2 PRO 11 HB3 -1.20 0.04 0.07 -0.04 2.02 0.89 1aiwA2 PRO 11 HG2 -0.37 0.03 0.02 -0.04 2.03 1.67 1aiwA2 PRO 11 HG3 -0.37 0.02 0.05 -0.04 2.03 1.68 1aiwA2 PRO 11 HD2 -0.31 0.09 0.28 -0.04 3.68 3.70 1aiwA2 PRO 11 HD3 -0.40 0.09 0.04 -0.04 3.65 3.34 1aiwA2 ASN 12 H -0.46 0.72 0.01 -0.55 8.53 8.26 1aiwA2 ASN 12 HA -0.25 0.09 0.53 -0.75 4.76 4.37 1aiwA2 ASN 12 HB2 -0.20 0.11 0.02 -0.04 2.88 2.77 1aiwA2 ASN 12 HB3 -0.13 -0.04 0.15 -0.04 2.79 2.74 1aiwA2 ASN 12 HD21 -0.11 -0.07 -0.03 -0.04 7.03 6.78 1aiwA2 ASN 12 HD22 -0.16 0.56 0.07 -0.04 7.74 8.16 1aiwA2 TRP 13 H -0.49 0.53 -0.24 -0.55 7.97 7.22 1aiwA2 TRP 13 HA 0.00 0.01 0.21 -0.75 4.62 4.09 1aiwA2 TRP 13 HB2 -0.13 -0.00 -0.01 -0.04 3.23 3.05 1aiwA2 TRP 13 HB3 -0.07 -0.07 -0.30 -0.04 3.23 2.75 1aiwA2 TRP 13 HD1 -0.11 -0.00 -0.32 -0.04 7.22 6.75 1aiwA2 TRP 13 HE1 -0.11 0.05 -0.07 -0.04 10.20 10.03 1aiwA2 TRP 13 HE3 0.19 -0.02 -0.05 -0.04 7.59 7.67 1aiwA2 TRP 13 HZ2 -0.08 0.12 0.04 -0.04 7.44 7.49 1aiwA2 TRP 13 HZ3 0.56 0.01 -0.10 -0.04 7.13 7.56 1aiwA2 TRP 13 HH2 0.50 0.22 -0.27 -0.04 7.19 7.60 1aiwA2 VAL 14 H 0.24 0.05 0.13 -0.55 8.24 8.12 1aiwA2 VAL 14 HA 0.03 0.17 0.57 -0.75 4.13 4.15 1aiwA2 VAL 14 HB 0.08 -0.12 0.13 -0.04 2.12 2.17 1aiwA2 VAL 14 HG13 0.02 -0.01 0.07 -0.04 0.97 1.01 1aiwA2 VAL 14 HG23 0.11 -0.01 0.11 -0.04 0.95 1.12 1aiwA2 SER 15 H 0.02 0.13 -0.09 -0.55 8.46 7.98 1aiwA2 SER 15 HA -0.17 0.37 0.58 -0.75 4.49 4.52 1aiwA2 SER 15 HB2 -0.06 0.05 -0.33 -0.04 3.95 3.58 1aiwA2 SER 15 HB3 -0.12 0.05 -0.10 -0.04 3.93 3.71 1aiwA2 LYS 16 H -0.28 0.34 0.08 -0.55 8.42 8.00 1aiwA2 LYS 16 HA -0.31 0.07 0.60 -0.75 4.32 3.93 1aiwA2 LYS 16 HB2 -0.32 0.23 -0.34 -0.04 1.87 1.40 1aiwA2 LYS 16 HB3 -0.28 -0.24 0.06 -0.04 1.79 1.30 1aiwA2 LYS 16 HG2 0.04 -0.09 -0.18 -0.04 1.46 1.19 1aiwA2 LYS 16 HG3 -0.07 0.18 -0.01 -0.04 1.46 1.51 1aiwA2 LYS 16 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.59 1aiwA2 LYS 16 HD3 0.23 -0.12 -0.02 -0.04 1.68 1.73 1aiwA2 LYS 16 HE2 0.14 -0.04 -0.03 -0.04 2.99 3.01 1aiwA2 LYS 16 HE3 0.06 0.09 -0.02 -0.04 2.99 3.08 1aiwA2 ASP 17 H -0.13 0.03 -0.01 -0.55 8.40 7.75 1aiwA2 ASP 17 HA 0.22 0.06 0.26 -0.75 4.63 4.41 1aiwA2 ASP 17 HB2 0.27 -0.05 -0.22 -0.04 2.71 2.66 1aiwA2 ASP 17 HB3 0.26 -0.02 -0.06 -0.04 2.70 2.85 1aiwA2 TRP 18 H 0.22 0.21 0.13 -0.55 7.97 7.99 1aiwA2 TRP 18 HA 0.02 0.23 0.85 -0.75 4.62 4.95 1aiwA2 TRP 18 HB2 0.01 -0.00 0.10 -0.04 3.23 3.30 1aiwA2 TRP 18 HB3 0.02 0.08 -0.02 -0.04 3.23 3.27 1aiwA2 TRP 18 HD1 0.01 0.01 -0.03 -0.04 7.22 7.17 1aiwA2 TRP 18 HE1 0.01 0.07 -0.04 -0.04 10.20 10.20 1aiwA2 TRP 18 HE3 0.01 -0.02 -0.02 -0.04 7.59 7.52 1aiwA2 TRP 18 HZ2 0.01 0.05 -0.14 -0.04 7.44 7.31 1aiwA2 TRP 18 HZ3 0.01 0.06 -0.01 -0.04 7.13 7.14 1aiwA2 TRP 18 HH2 0.00 0.08 -0.11 -0.04 7.19 7.12 1aiwA2 ALA 19 H 0.21 0.16 0.16 -0.55 8.40 8.39 1aiwA2 ALA 19 HA -0.12 0.19 0.38 -0.75 4.34 4.04 1aiwA2 ALA 19 HB3 0.05 0.01 0.14 -0.04 1.41 1.56 1aiwA2 GLY 20 H -0.31 0.01 -0.00 -0.55 8.43 7.59 1aiwA2 GLY 20 HA2 -0.40 0.13 0.38 -0.51 4.01 3.62 1aiwA2 GLY 20 HA3 -0.60 -0.04 0.29 -0.51 4.01 3.15 1aiwA2 GLY 21 H -2.07 0.09 -0.58 -0.55 8.43 5.33 1aiwA2 GLY 21 HA2 -0.57 0.03 0.52 -0.51 4.01 3.48 1aiwA2 GLY 21 HA3 -0.98 -0.06 0.23 -0.51 4.01 2.69 1aiwA2 GLN 22 H -0.12 0.02 0.13 -0.55 8.47 7.95 1aiwA2 GLN 22 HA -0.13 0.11 0.45 -0.75 4.36 4.04 1aiwA2 GLN 22 HB2 -0.05 0.03 0.10 -0.04 2.15 2.18 1aiwA2 GLN 22 HB3 -0.05 -0.07 0.14 -0.04 2.02 2.01 1aiwA2 GLN 22 HG2 -0.02 -0.11 0.03 -0.04 2.40 2.26 1aiwA2 GLN 22 HG3 -0.02 0.22 -0.26 -0.04 2.39 2.29 1aiwA2 GLN 22 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1aiwA2 GLN 22 HE22 0.01 -0.04 0.04 -0.04 7.69 7.66 1aiwA2 PRO 23 HA -0.10 -0.00 -0.37 -0.51 4.44 3.45 1aiwA2 PRO 23 HB2 0.12 -0.03 -0.02 -0.04 2.28 2.30 1aiwA2 PRO 23 HB3 0.09 0.04 -0.17 -0.04 2.02 1.93 1aiwA2 PRO 23 HG2 -0.06 -0.03 0.03 -0.04 2.03 1.93 1aiwA2 PRO 23 HG3 -0.06 0.15 -0.03 -0.04 2.03 2.04 1aiwA2 PRO 23 HD2 -0.04 0.06 0.11 -0.04 3.68 3.77 1aiwA2 PRO 23 HD3 -0.08 0.07 0.21 -0.04 3.65 3.81 1aiwA2 THR 24 H -0.14 0.39 0.45 -0.55 8.28 8.44 1aiwA2 THR 24 HA 0.13 0.09 0.62 -0.75 4.39 4.47 1aiwA2 THR 24 HB -0.36 0.10 0.12 -0.04 4.32 4.14 1aiwA2 THR 24 HG23 0.11 -0.03 0.09 -0.04 1.22 1.34 1aiwA2 HIS 25 H -0.49 0.43 0.30 -0.55 8.41 8.11 1aiwA2 HIS 25 HA -2.23 0.05 0.53 -0.75 4.63 2.23 1aiwA2 HIS 25 HB2 -0.78 0.01 -0.28 -0.04 3.26 2.17 1aiwA2 HIS 25 HB3 -0.69 0.13 -0.11 -0.04 3.20 2.49 1aiwA2 HIS 25 HD2 -0.95 -0.02 -0.47 -0.04 6.97 5.50 1aiwA2 HIS 25 HE1 -0.06 0.06 -0.04 -0.04 7.75 7.67 1aiwA2 ASN 26 H -0.66 0.56 0.34 -0.55 8.53 8.22 1aiwA2 ASN 26 HA 0.06 -0.10 0.74 -0.75 4.76 4.70 1aiwA2 ASN 26 HB2 0.30 0.06 0.16 -0.04 2.88 3.35 1aiwA2 ASN 26 HB3 0.01 0.14 0.01 -0.04 2.79 2.90 1aiwA2 ASN 26 HD21 0.33 0.48 -0.42 -0.04 7.03 7.38 1aiwA2 ASN 26 HD22 0.40 0.26 -0.39 -0.04 7.74 7.97 1aiwA2 GLU 27 H -0.01 0.05 0.16 -0.55 8.60 8.26 1aiwA2 GLU 27 HA -0.01 0.06 0.61 -0.75 4.29 4.19 1aiwA2 GLU 27 HB2 0.01 -0.05 0.04 -0.04 2.09 2.06 1aiwA2 GLU 27 HB3 0.04 0.13 -0.05 -0.04 1.99 2.07 1aiwA2 GLU 27 HG2 0.13 -0.04 0.02 -0.04 2.34 2.41 1aiwA2 GLU 27 HG3 0.03 -0.01 -0.12 -0.04 2.34 2.20 1aiwA2 ALA 28 H 0.07 0.01 -0.05 -0.55 8.40 7.88 1aiwA2 ALA 28 HA -0.02 0.10 -0.01 -0.75 4.34 3.65 1aiwA2 ALA 28 HB3 0.09 -0.01 0.01 -0.04 1.41 1.46 1aiwA2 GLY 29 H -0.01 0.72 0.21 -0.55 8.43 8.80 1aiwA2 GLY 29 HA2 0.04 0.01 0.35 -0.51 4.01 3.89 1aiwA2 GLY 29 HA3 0.04 0.03 0.48 -0.51 4.01 4.04 1aiwA2 GLN 30 H 0.02 0.59 -0.28 -0.55 8.47 8.25 1aiwA2 GLN 30 HA 0.08 0.08 0.70 -0.75 4.36 4.47 1aiwA2 GLN 30 HB2 0.08 -0.02 0.15 -0.04 2.15 2.31 1aiwA2 GLN 30 HB3 0.10 0.02 0.10 -0.04 2.02 2.21 1aiwA2 GLN 30 HG2 0.04 0.15 -0.23 -0.04 2.40 2.32 1aiwA2 GLN 30 HG3 0.04 -0.20 0.01 -0.04 2.39 2.19 1aiwA2 GLN 30 HE21 0.03 0.00 -0.03 -0.04 6.97 6.94 1aiwA2 GLN 30 HE22 0.04 -0.04 -0.06 -0.04 7.69 7.58 1aiwA2 SER 31 H 0.12 0.11 0.23 -0.55 8.46 8.37 1aiwA2 SER 31 HA 0.30 0.22 0.98 -0.75 4.49 5.23 1aiwA2 SER 31 HB2 0.09 -0.04 0.06 -0.04 3.95 4.02 1aiwA2 SER 31 HB3 0.12 0.01 0.03 -0.04 3.93 4.05 1aiwA2 ILE 32 H 0.20 0.69 0.40 -0.55 8.25 8.99 1aiwA2 ILE 32 HA 0.07 0.13 0.47 -0.75 4.18 4.10 1aiwA2 ILE 32 HB 0.35 -0.02 -0.36 -0.04 1.89 1.81 1aiwA2 ILE 32 HG12 -0.08 0.08 -0.02 -0.04 1.49 1.43 1aiwA2 ILE 32 HG13 0.01 0.10 -0.02 -0.04 1.21 1.27 1aiwA2 ILE 32 HG23 -0.21 -0.00 -0.21 -0.04 0.93 0.47 1aiwA2 ILE 32 HD13 -0.19 -0.07 -0.30 -0.04 0.88 0.27 1aiwA2 VAL 33 H 0.00 0.84 0.27 -0.55 8.24 8.80 1aiwA2 VAL 33 HA 0.06 0.31 0.96 -0.75 4.13 4.70 1aiwA2 VAL 33 HB -0.00 0.27 -0.23 -0.04 2.12 2.12 1aiwA2 VAL 33 HG13 0.00 -0.07 -0.20 -0.04 0.97 0.66 1aiwA2 VAL 33 HG23 -0.01 0.03 -0.15 -0.04 0.95 0.78 1aiwA2 TYR 34 H 0.12 0.50 0.28 -0.55 8.29 8.63 1aiwA2 TYR 34 HA -0.07 0.01 0.48 -0.75 4.56 4.23 1aiwA2 TYR 34 HB2 -0.19 0.08 0.29 -0.04 3.06 3.20 1aiwA2 TYR 34 HB3 -0.19 -0.03 -0.27 -0.04 2.98 2.45 1aiwA2 TYR 34 HD2 -0.18 -0.03 -0.13 -0.04 7.15 6.78 1aiwA2 TYR 34 HE2 -0.25 0.02 -0.08 -0.04 6.85 6.50 1aiwA2 LYS 35 H -0.48 0.17 0.19 -0.55 8.42 7.75 1aiwA2 LYS 35 HA -0.28 0.19 0.29 -0.75 4.32 3.77 1aiwA2 LYS 35 HB2 -0.23 0.02 -0.20 -0.04 1.87 1.43 1aiwA2 LYS 35 HB3 -0.22 0.06 0.17 -0.04 1.79 1.76 1aiwA2 LYS 35 HG2 -1.87 -0.10 0.02 -0.04 1.46 -0.54 1aiwA2 LYS 35 HG3 -0.82 0.02 -0.04 -0.04 1.46 0.58 1aiwA2 LYS 35 HD2 -0.26 0.06 0.05 -0.04 1.69 1.50 1aiwA2 LYS 35 HD3 -0.37 0.02 0.10 -0.04 1.68 1.39 1aiwA2 LYS 35 HE2 -0.25 -0.00 0.01 -0.04 2.99 2.70 1aiwA2 LYS 35 HE3 -0.19 -0.02 0.03 -0.04 2.99 2.77 1aiwA2 GLY 36 H -0.09 0.16 -0.52 -0.55 8.43 7.44 1aiwA2 GLY 36 HA2 -0.05 -0.26 0.03 -0.51 4.01 3.22 1aiwA2 GLY 36 HA3 -0.06 0.24 0.18 -0.51 4.01 3.86 1aiwA2 ASN 37 H -0.01 0.65 -0.28 -0.55 8.53 8.34 1aiwA2 ASN 37 HA -0.16 0.03 1.00 -0.75 4.76 4.87 1aiwA2 ASN 37 HB2 -0.05 0.10 -0.02 -0.04 2.88 2.88 1aiwA2 ASN 37 HB3 -0.70 -0.03 0.05 -0.04 2.79 2.07 1aiwA2 ASN 37 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.96 1aiwA2 ASN 37 HD22 0.18 -0.03 -0.05 -0.04 7.74 7.80 1aiwA2 LEU 38 H -0.29 0.68 0.22 -0.55 8.37 8.44 1aiwA2 LEU 38 HA -0.05 0.21 0.75 -0.75 4.35 4.51 1aiwA2 LEU 38 HB2 -0.07 -0.03 -0.28 -0.04 1.64 1.23 1aiwA2 LEU 38 HB3 -0.11 -0.07 -0.16 -0.04 1.64 1.26 1aiwA2 LEU 38 HG 0.01 0.03 -0.33 -0.04 1.64 1.31 1aiwA2 LEU 38 HD13 0.01 0.01 -0.18 -0.04 0.93 0.73 1aiwA2 LEU 38 HD23 -0.02 -0.01 -0.37 -0.04 0.89 0.45 1aiwA2 TYR 39 H 0.14 0.84 0.35 -0.55 8.29 9.07 1aiwA2 TYR 39 HA 0.10 0.14 0.94 -0.75 4.56 4.98 1aiwA2 TYR 39 HB2 -0.29 0.04 -0.10 -0.04 3.06 2.67 1aiwA2 TYR 39 HB3 0.20 -0.10 -0.17 -0.04 2.98 2.87 1aiwA2 TYR 39 HD2 -0.05 0.01 -0.30 -0.04 7.15 6.77 1aiwA2 TYR 39 HE2 0.05 0.10 -0.18 -0.04 6.85 6.78 1aiwA2 THR 40 H 0.35 0.72 0.28 -0.55 8.28 9.08 1aiwA2 THR 40 HA 0.34 0.20 0.81 -0.75 4.39 4.98 1aiwA2 THR 40 HB 0.13 -0.01 -0.00 -0.04 4.32 4.40 1aiwA2 THR 40 HG23 0.09 0.03 -0.32 -0.04 1.22 0.98 1aiwA2 ALA 41 H 0.08 0.77 0.21 -0.55 8.40 8.91 1aiwA2 ALA 41 HA -0.91 0.20 0.72 -0.75 4.34 3.59 1aiwA2 ALA 41 HB3 -0.67 0.03 -0.01 -0.04 1.41 0.72 1aiwA2 ASN 42 H -0.77 0.55 0.25 -0.55 8.53 8.01 1aiwA2 ASN 42 HA -0.03 0.11 0.54 -0.75 4.76 4.62 1aiwA2 ASN 42 HB2 -1.04 -0.07 0.05 -0.04 2.88 1.78 1aiwA2 ASN 42 HB3 0.27 -0.00 -0.02 -0.04 2.79 2.99 1aiwA2 ASN 42 HD21 0.04 0.02 -0.16 -0.04 7.03 6.89 1aiwA2 ASN 42 HD22 0.13 -0.00 -0.06 -0.04 7.74 7.77 1aiwA2 TRP 43 H -0.55 0.11 -0.09 -0.55 7.97 6.88 1aiwA2 TRP 43 HA -0.05 0.11 0.54 -0.75 4.62 4.47 1aiwA2 TRP 43 HB2 -0.05 -0.08 0.21 -0.04 3.23 3.26 1aiwA2 TRP 43 HB3 -0.06 0.12 -0.03 -0.04 3.23 3.22 1aiwA2 TRP 43 HD1 -0.08 0.17 0.10 -0.04 7.22 7.37 1aiwA2 TRP 43 HE1 -0.10 0.02 -0.01 -0.04 10.20 10.07 1aiwA2 TRP 43 HE3 -0.07 0.11 -0.32 -0.04 7.59 7.27 1aiwA2 TRP 43 HZ2 -0.06 0.02 -0.03 -0.04 7.44 7.32 1aiwA2 TRP 43 HZ3 -0.04 0.05 -0.05 -0.04 7.13 7.05 1aiwA2 TRP 43 HH2 -0.04 0.00 0.01 -0.04 7.19 7.13 1aiwA2 TYR 44 H 0.52 0.16 0.13 -0.55 8.29 8.55 1aiwA2 TYR 44 HA -0.08 0.23 0.63 -0.75 4.56 4.59 1aiwA2 TYR 44 HB2 0.02 -0.04 0.09 -0.04 3.06 3.10 1aiwA2 TYR 44 HB3 0.05 -0.02 0.19 -0.04 2.98 3.15 1aiwA2 TYR 44 HD2 -0.12 -0.04 -0.15 -0.04 7.15 6.79 1aiwA2 TYR 44 HE2 -0.23 0.00 -0.07 -0.04 6.85 6.51 1aiwA2 THR 45 H -0.37 0.77 0.27 -0.55 8.28 8.40 1aiwA2 THR 45 HA -0.19 0.05 0.63 -0.75 4.39 4.12 1aiwA2 THR 45 HB -0.54 0.12 -0.22 -0.04 4.32 3.64 1aiwA2 THR 45 HG23 -1.06 0.05 -0.23 -0.04 1.22 -0.06 1aiwA2 ALA 46 H -0.21 0.14 0.16 -0.55 8.40 7.94 1aiwA2 ALA 46 HA -1.59 0.11 0.77 -0.75 4.34 2.88 1aiwA2 ALA 46 HB3 -0.26 0.04 0.15 -0.04 1.41 1.30 1aiwA2 SER 47 H 0.05 -0.03 -0.00 -0.55 8.46 7.93 1aiwA2 SER 47 HA 0.22 0.11 0.47 -0.75 4.49 4.53 1aiwA2 SER 47 HB2 0.08 -0.03 0.06 -0.04 3.95 4.02 1aiwA2 SER 47 HB3 0.26 0.07 -0.07 -0.04 3.93 4.15 1aiwA2 VAL 48 H 0.06 0.10 0.05 -0.55 8.24 7.90 1aiwA2 VAL 48 HA -0.57 0.15 0.31 -0.75 4.13 3.26 1aiwA2 VAL 48 HB -0.23 -0.02 0.05 -0.04 2.12 1.87 1aiwA2 VAL 48 HG13 -0.83 0.03 -0.11 -0.04 0.97 0.02 1aiwA2 VAL 48 HG23 -0.14 0.00 0.03 -0.04 0.95 0.80 1aiwA2 PRO 49 HA -2.74 -0.06 0.20 -0.51 4.44 1.33 1aiwA2 PRO 49 HB2 -1.10 0.01 -0.10 -0.04 2.28 1.05 1aiwA2 PRO 49 HB3 -1.29 0.02 -0.15 -0.04 2.02 0.55 1aiwA2 PRO 49 HG2 -0.63 0.08 -0.09 -0.04 2.03 1.34 1aiwA2 PRO 49 HG3 -1.43 0.05 -0.08 -0.04 2.03 0.53 1aiwA2 PRO 49 HD2 -1.31 0.05 0.12 -0.04 3.68 2.50 1aiwA2 PRO 49 HD3 -0.32 0.35 0.17 -0.04 3.65 3.81 1aiwA2 GLY 50 H -0.71 0.06 -0.01 -0.55 8.43 7.22 1aiwA2 GLY 50 HA2 -0.12 -0.02 0.18 -0.51 4.01 3.53 1aiwA2 GLY 50 HA3 -0.55 0.06 0.20 -0.51 4.01 3.21 1aiwA2 SER 51 H -0.30 0.49 -0.52 -0.55 8.46 7.59 1aiwA2 SER 51 HA -0.04 0.17 0.76 -0.75 4.49 4.62 1aiwA2 SER 51 HB2 -0.22 -0.05 -0.07 -0.04 3.95 3.57 1aiwA2 SER 51 HB3 -0.04 -0.05 0.11 -0.04 3.93 3.90 1aiwA2 ASP 52 H 0.01 0.02 -0.31 -0.55 8.40 7.57 1aiwA2 ASP 52 HA 0.03 0.10 0.43 -0.75 4.63 4.44 1aiwA2 ASP 52 HB2 0.03 0.18 0.07 -0.04 2.71 2.95 1aiwA2 ASP 52 HB3 0.08 -0.06 -0.06 -0.04 2.70 2.62 1aiwA2 SER 53 H 0.13 0.38 0.15 -0.55 8.46 8.58 1aiwA2 SER 53 HA 0.05 0.13 0.51 -0.75 4.49 4.43 1aiwA2 SER 53 HB2 0.09 0.21 -0.23 -0.04 3.95 3.99 1aiwA2 SER 53 HB3 0.09 -0.01 -0.18 -0.04 3.93 3.78 1aiwA2 SER 54 H -0.22 0.22 0.12 -0.55 8.46 8.03 1aiwA2 SER 54 HA -1.62 0.05 0.26 -0.75 4.49 2.43 1aiwA2 SER 54 HB2 -2.48 -0.09 0.09 -0.04 3.95 1.42 1aiwA2 SER 54 HB3 -0.97 0.02 -0.13 -0.04 3.93 2.81 1aiwA2 TRP 55 H -0.07 0.09 -0.38 -0.55 7.97 7.06 1aiwA2 TRP 55 HA -0.13 0.35 0.80 -0.75 4.62 4.89 1aiwA2 TRP 55 HB2 -0.19 -0.06 -0.08 -0.04 3.23 2.86 1aiwA2 TRP 55 HB3 -0.14 0.03 -0.14 -0.04 3.23 2.94 1aiwA2 TRP 55 HD1 -0.21 0.06 -0.24 -0.04 7.22 6.79 1aiwA2 TRP 55 HE1 -0.09 0.12 -0.59 -0.04 10.20 9.60 1aiwA2 TRP 55 HE3 0.04 -0.00 -0.58 -0.04 7.59 7.00 1aiwA2 TRP 55 HZ2 0.31 0.08 -0.20 -0.04 7.44 7.59 1aiwA2 TRP 55 HZ3 0.11 0.10 -0.26 -0.04 7.13 7.04 1aiwA2 TRP 55 HH2 0.37 -0.02 -0.14 -0.04 7.19 7.37 1aiwA2 THR 56 H 0.36 0.55 0.19 -0.55 8.28 8.84 1aiwA2 THR 56 HA 0.17 0.07 0.74 -0.75 4.39 4.62 1aiwA2 THR 56 HB 0.11 0.09 0.07 -0.04 4.32 4.55 1aiwA2 THR 56 HG23 0.08 0.03 -0.08 -0.04 1.22 1.21 1aiwA2 GLN 57 H 0.20 0.13 0.13 -0.55 8.47 8.38 1aiwA2 GLN 57 HA -0.07 0.14 0.73 -0.75 4.36 4.40 1aiwA2 GLN 57 HB2 0.03 -0.01 0.11 -0.04 2.15 2.25 1aiwA2 GLN 57 HB3 0.02 -0.01 0.13 -0.04 2.02 2.11 1aiwA2 GLN 57 HG2 -0.13 -0.09 -0.01 -0.04 2.40 2.12 1aiwA2 GLN 57 HG3 -0.45 0.21 0.25 -0.04 2.39 2.35 1aiwA2 GLN 57 HE21 -0.08 0.03 -0.00 -0.04 6.97 6.87 1aiwA2 GLN 57 HE22 -0.57 -0.02 -0.03 -0.04 7.69 7.03 1aiwA2 VAL 58 H -0.10 0.68 0.44 -0.55 8.24 8.71 1aiwA2 VAL 58 HA 0.00 0.10 0.67 -0.75 4.13 4.15 1aiwA2 VAL 58 HB 0.06 0.04 -0.24 -0.04 2.12 1.94 1aiwA2 VAL 58 HG13 0.03 -0.00 -0.26 -0.04 0.97 0.70 1aiwA2 VAL 58 HG23 0.04 0.00 0.01 -0.04 0.95 0.96 1aiwA2 GLY 59 H -0.12 0.26 0.31 -0.55 8.43 8.32 1aiwA2 GLY 59 HA2 -0.05 0.05 0.32 -0.51 4.01 3.82 1aiwA2 GLY 59 HA3 -0.05 0.14 0.58 -0.51 4.01 4.16 1aiwA2 SER 60 H -0.06 0.37 0.23 -0.55 8.46 8.45 1aiwA2 SER 60 HA -0.10 -0.02 0.67 -0.75 4.49 4.28 1aiwA2 SER 60 HB2 -0.07 0.13 0.24 -0.04 3.95 4.21 1aiwA2 SER 60 HB3 -0.11 0.04 0.05 -0.04 3.93 3.86 1aiwA2 CYS 61 H -0.06 0.81 0.29 -0.55 8.50 9.00 1aiwA2 CYS 61 HA -0.03 -0.01 0.42 -0.75 4.58 4.21 1aiwA2 CYS 61 HB2 -0.04 0.15 0.18 -0.04 2.97 3.22 1aiwA2 CYS 61 HB3 -0.03 -0.02 -0.12 -0.04 2.97 2.75 1aiwA2 ASN 62 H -0.04 0.35 -0.23 -0.55 8.53 8.07 1aiwA2 ASN 62 HA -0.02 0.16 0.36 -0.75 4.76 4.50 1aiwA2 ASN 62 HB2 -0.02 0.02 0.02 -0.04 2.88 2.86 1aiwA2 ASN 62 HB3 -0.03 0.07 -0.32 -0.04 2.79 2.47 1aiwA2 ASN 62 HD21 -0.03 0.06 0.01 -0.04 7.03 7.02 1aiwA2 ASN 62 HD22 -0.04 -0.05 0.04 -0.04 7.74 7.66