============================================================================= 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 1.862 7.977 -5.995 -99.200 -91.000 TRP 13 1.040 7.049 8.664 -1.426 -99.200 -91.000 TRP6 13 1.020 5.812 7.018 -2.652 -99.200 -91.000 TRP 18 1.040 16.515 10.779 8.057 -99.200 -91.000 TRP6 18 1.020 16.485 12.343 9.867 -99.200 -91.000 HIS 25 0.900 12.423 5.134 0.848 -99.200 -91.000 TYR 34 0.840 -2.828 5.284 -7.471 -99.200 -91.000 TYR 39 0.840 -2.791 -0.361 -3.811 -99.200 -91.000 TRP 43 1.040 10.992 -4.961 -2.634 -99.200 -91.000 TRP6 43 1.020 9.575 -6.785 -3.243 -99.200 -91.000 TYR 44 0.840 14.197 1.848 -0.020 -99.200 -91.000 TRP 55 1.040 3.591 -0.047 -4.640 -99.200 -91.000 TRP6 55 1.020 3.444 1.181 -2.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiwA1 MET 1 HA -0.03 -0.04 0.18 -0.75 4.52 3.88 1aiwA1 MET 1 HB2 -0.02 -0.09 0.08 -0.04 2.15 2.08 1aiwA1 MET 1 HB3 -0.03 -0.01 -0.05 -0.04 2.03 1.90 1aiwA1 MET 1 HG2 -0.02 0.00 0.03 -0.04 2.63 2.60 1aiwA1 MET 1 HG3 -0.02 0.00 0.03 -0.04 2.56 2.54 1aiwA1 MET 1 HE3 -0.02 0.00 0.01 -0.04 2.10 2.05 1aiwA1 GLY 2 H -0.03 0.11 0.06 -0.55 8.43 8.02 1aiwA1 GLY 2 HA2 -0.04 0.08 0.49 -0.51 4.01 4.03 1aiwA1 GLY 2 HA3 -0.03 0.00 0.28 -0.51 4.01 3.75 1aiwA1 ASP 3 H -0.05 0.17 0.11 -0.55 8.40 8.08 1aiwA1 ASP 3 HA -0.08 0.08 0.32 -0.75 4.63 4.19 1aiwA1 ASP 3 HB2 -0.04 0.01 -0.04 -0.04 2.71 2.61 1aiwA1 ASP 3 HB3 -0.07 -0.11 -0.10 -0.04 2.70 2.38 1aiwA1 CYS 4 H -0.03 -0.09 -0.45 -0.55 8.50 7.39 1aiwA1 CYS 4 HA -0.03 0.20 0.71 -0.75 4.58 4.71 1aiwA1 CYS 4 HB2 -0.01 0.05 -0.19 -0.04 2.97 2.79 1aiwA1 CYS 4 HB3 -0.01 -0.28 -0.04 -0.04 2.97 2.60 1aiwA1 ALA 5 H -0.02 -0.03 -0.19 -0.55 8.40 7.60 1aiwA1 ALA 5 HA -0.02 0.11 0.31 -0.75 4.34 3.99 1aiwA1 ALA 5 HB3 -0.02 0.06 0.13 -0.04 1.41 1.54 1aiwA1 ASN 6 H -0.01 0.09 0.02 -0.55 8.53 8.08 1aiwA1 ASN 6 HA -0.02 0.16 0.63 -0.75 4.76 4.78 1aiwA1 ASN 6 HB2 -0.02 0.04 0.17 -0.04 2.88 3.04 1aiwA1 ASN 6 HB3 -0.02 0.09 -0.19 -0.04 2.79 2.63 1aiwA1 ASN 6 HD21 -0.01 0.01 -0.11 -0.04 7.03 6.88 1aiwA1 ASN 6 HD22 -0.01 0.03 -0.07 -0.04 7.74 7.65 1aiwA1 ALA 7 H -0.01 -0.14 0.00 -0.55 8.40 7.71 1aiwA1 ALA 7 HA -0.00 0.25 0.69 -0.75 4.34 4.53 1aiwA1 ALA 7 HB3 0.01 -0.01 0.01 -0.04 1.41 1.37 1aiwA1 ASN 8 H 0.02 0.14 0.04 -0.55 8.53 8.19 1aiwA1 ASN 8 HA -0.00 0.17 0.51 -0.75 4.76 4.69 1aiwA1 ASN 8 HB2 0.07 -0.12 0.18 -0.04 2.88 2.97 1aiwA1 ASN 8 HB3 0.07 0.18 0.08 -0.04 2.79 3.08 1aiwA1 ASN 8 HD21 0.03 -0.05 -0.05 -0.04 7.03 6.92 1aiwA1 ASN 8 HD22 0.05 0.65 -0.02 -0.04 7.74 8.39 1aiwA1 VAL 9 H -0.03 0.40 0.20 -0.55 8.24 8.26 1aiwA1 VAL 9 HA 0.01 0.06 0.54 -0.75 4.13 3.99 1aiwA1 VAL 9 HB -0.06 0.06 0.13 -0.04 2.12 2.20 1aiwA1 VAL 9 HG13 -0.03 0.05 -0.09 -0.04 0.97 0.86 1aiwA1 VAL 9 HG23 -0.03 0.04 -0.10 -0.04 0.95 0.82 1aiwA1 TYR 10 H 0.11 0.70 0.30 -0.55 8.29 8.86 1aiwA1 TYR 10 HA -0.43 -0.07 0.32 -0.75 4.56 3.63 1aiwA1 TYR 10 HB2 -0.22 -0.02 0.04 -0.04 3.06 2.83 1aiwA1 TYR 10 HB3 -0.00 -0.00 0.21 -0.04 2.98 3.15 1aiwA1 TYR 10 HD2 -0.42 -0.06 -0.10 -0.04 7.15 6.53 1aiwA1 TYR 10 HE2 0.07 0.06 -0.07 -0.04 6.85 6.87 1aiwA1 PRO 11 HA -1.36 -0.01 0.24 -0.51 4.44 2.80 1aiwA1 PRO 11 HB2 -0.94 0.03 0.17 -0.04 2.28 1.49 1aiwA1 PRO 11 HB3 -1.17 0.06 0.07 -0.04 2.02 0.94 1aiwA1 PRO 11 HG2 -0.44 0.03 0.01 -0.04 2.03 1.59 1aiwA1 PRO 11 HG3 -0.48 0.03 0.07 -0.04 2.03 1.60 1aiwA1 PRO 11 HD2 -0.40 0.10 0.28 -0.04 3.68 3.62 1aiwA1 PRO 11 HD3 -0.73 0.09 0.15 -0.04 3.65 3.11 1aiwA1 ASN 12 H -0.30 0.72 0.05 -0.55 8.53 8.44 1aiwA1 ASN 12 HA -0.19 0.11 0.52 -0.75 4.76 4.44 1aiwA1 ASN 12 HB2 -0.08 -0.13 0.03 -0.04 2.88 2.65 1aiwA1 ASN 12 HB3 -0.06 0.02 0.13 -0.04 2.79 2.84 1aiwA1 ASN 12 HD21 -0.10 -0.03 -0.01 -0.04 7.03 6.84 1aiwA1 ASN 12 HD22 -0.11 0.04 0.01 -0.04 7.74 7.64 1aiwA1 TRP 13 H -0.35 0.59 -0.26 -0.55 7.97 7.39 1aiwA1 TRP 13 HA 0.07 -0.03 0.20 -0.75 4.62 4.11 1aiwA1 TRP 13 HB2 -0.05 0.01 -0.10 -0.04 3.23 3.04 1aiwA1 TRP 13 HB3 -0.05 0.08 -0.05 -0.04 3.23 3.17 1aiwA1 TRP 13 HD1 -0.03 -0.03 -0.36 -0.04 7.22 6.76 1aiwA1 TRP 13 HE1 0.05 0.07 -0.13 -0.04 10.20 10.15 1aiwA1 TRP 13 HE3 0.26 0.00 -0.19 -0.04 7.59 7.62 1aiwA1 TRP 13 HZ2 0.24 0.24 -0.01 -0.04 7.44 7.87 1aiwA1 TRP 13 HZ3 0.54 -0.05 -0.21 -0.04 7.13 7.36 1aiwA1 TRP 13 HH2 0.42 0.03 -0.47 -0.04 7.19 7.13 1aiwA1 VAL 14 H 0.24 0.06 0.14 -0.55 8.24 8.14 1aiwA1 VAL 14 HA 0.06 0.16 0.58 -0.75 4.13 4.18 1aiwA1 VAL 14 HB 0.05 -0.09 0.17 -0.04 2.12 2.21 1aiwA1 VAL 14 HG13 0.02 -0.01 0.02 -0.04 0.97 0.96 1aiwA1 VAL 14 HG23 0.12 -0.02 0.07 -0.04 0.95 1.08 1aiwA1 SER 15 H -0.08 0.37 0.18 -0.55 8.46 8.39 1aiwA1 SER 15 HA -0.14 0.32 0.62 -0.75 4.49 4.53 1aiwA1 SER 15 HB2 -0.08 0.12 -0.33 -0.04 3.95 3.61 1aiwA1 SER 15 HB3 -0.20 -0.04 -0.13 -0.04 3.93 3.53 1aiwA1 LYS 16 H -0.21 0.44 0.12 -0.55 8.42 8.22 1aiwA1 LYS 16 HA -0.17 0.06 0.57 -0.75 4.32 4.03 1aiwA1 LYS 16 HB2 -0.21 0.32 -0.38 -0.04 1.87 1.56 1aiwA1 LYS 16 HB3 -0.08 -0.25 -0.05 -0.04 1.79 1.37 1aiwA1 LYS 16 HG2 0.04 0.10 -0.07 -0.04 1.46 1.49 1aiwA1 LYS 16 HG3 -0.01 -0.03 -0.21 -0.04 1.46 1.17 1aiwA1 LYS 16 HD2 0.41 -0.08 -0.09 -0.04 1.69 1.89 1aiwA1 LYS 16 HD3 0.31 -0.08 -0.34 -0.04 1.68 1.52 1aiwA1 LYS 16 HE2 0.15 0.04 -0.03 -0.04 2.99 3.11 1aiwA1 LYS 16 HE3 0.20 -0.04 -0.05 -0.04 2.99 3.06 1aiwA1 ASP 17 H -0.06 0.13 -0.02 -0.55 8.40 7.89 1aiwA1 ASP 17 HA 0.26 0.05 0.24 -0.75 4.63 4.42 1aiwA1 ASP 17 HB2 0.32 -0.03 -0.26 -0.04 2.71 2.69 1aiwA1 ASP 17 HB3 0.26 -0.02 -0.09 -0.04 2.70 2.81 1aiwA1 TRP 18 H 0.35 0.15 0.06 -0.55 7.97 7.98 1aiwA1 TRP 18 HA 0.01 0.23 0.78 -0.75 4.62 4.89 1aiwA1 TRP 18 HB2 0.02 -0.03 0.15 -0.04 3.23 3.32 1aiwA1 TRP 18 HB3 0.02 0.08 -0.04 -0.04 3.23 3.26 1aiwA1 TRP 18 HD1 0.02 0.02 -0.09 -0.04 7.22 7.14 1aiwA1 TRP 18 HE1 0.02 0.09 -0.05 -0.04 10.20 10.21 1aiwA1 TRP 18 HE3 0.01 0.00 0.07 -0.04 7.59 7.63 1aiwA1 TRP 18 HZ2 0.01 0.08 -0.13 -0.04 7.44 7.36 1aiwA1 TRP 18 HZ3 0.01 0.07 0.02 -0.04 7.13 7.20 1aiwA1 TRP 18 HH2 0.01 0.08 -0.06 -0.04 7.19 7.18 1aiwA1 ALA 19 H 0.26 0.13 0.16 -0.55 8.40 8.39 1aiwA1 ALA 19 HA -0.14 0.19 0.46 -0.75 4.34 4.10 1aiwA1 ALA 19 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 1aiwA1 GLY 20 H -0.72 0.00 0.04 -0.55 8.43 7.21 1aiwA1 GLY 20 HA2 -0.49 0.10 0.33 -0.51 4.01 3.44 1aiwA1 GLY 20 HA3 -1.12 -0.03 0.26 -0.51 4.01 2.61 1aiwA1 GLY 21 H -2.79 -0.10 -0.45 -0.55 8.43 4.54 1aiwA1 GLY 21 HA2 -0.31 0.02 0.40 -0.51 4.01 3.61 1aiwA1 GLY 21 HA3 -0.54 -0.05 0.17 -0.51 4.01 3.08 1aiwA1 GLN 22 H -0.09 0.02 0.15 -0.55 8.47 8.01 1aiwA1 GLN 22 HA -0.10 0.11 0.45 -0.75 4.36 4.07 1aiwA1 GLN 22 HB2 -0.01 -0.07 0.16 -0.04 2.15 2.19 1aiwA1 GLN 22 HB3 -0.01 0.08 0.03 -0.04 2.02 2.07 1aiwA1 GLN 22 HG2 -0.02 -0.03 0.05 -0.04 2.40 2.37 1aiwA1 GLN 22 HG3 -0.05 0.04 0.07 -0.04 2.39 2.41 1aiwA1 GLN 22 HE21 0.00 -0.01 0.07 -0.04 6.97 6.99 1aiwA1 GLN 22 HE22 0.01 -0.01 0.10 -0.04 7.69 7.75 1aiwA1 PRO 23 HA -0.07 -0.06 -0.35 -0.51 4.44 3.44 1aiwA1 PRO 23 HB2 0.26 0.01 -0.14 -0.04 2.28 2.36 1aiwA1 PRO 23 HB3 0.17 -0.07 -0.20 -0.04 2.02 1.87 1aiwA1 PRO 23 HG2 0.03 0.11 -0.07 -0.04 2.03 2.05 1aiwA1 PRO 23 HG3 -0.02 0.10 -0.23 -0.04 2.03 1.84 1aiwA1 PRO 23 HD2 -0.02 0.04 0.11 -0.04 3.68 3.78 1aiwA1 PRO 23 HD3 -0.08 0.18 0.19 -0.04 3.65 3.90 1aiwA1 THR 24 H -0.15 0.40 0.37 -0.55 8.28 8.35 1aiwA1 THR 24 HA 0.20 0.10 0.63 -0.75 4.39 4.57 1aiwA1 THR 24 HB 0.05 0.05 0.09 -0.04 4.32 4.46 1aiwA1 THR 24 HG23 0.13 -0.03 0.09 -0.04 1.22 1.37 1aiwA1 HIS 25 H -0.56 0.46 0.39 -0.55 8.41 8.16 1aiwA1 HIS 25 HA -2.21 0.06 0.61 -0.75 4.63 2.34 1aiwA1 HIS 25 HB2 -0.77 0.02 -0.11 -0.04 3.26 2.36 1aiwA1 HIS 25 HB3 -0.59 0.19 -0.36 -0.04 3.20 2.40 1aiwA1 HIS 25 HD2 -0.73 -0.06 -0.75 -0.04 6.97 5.38 1aiwA1 HIS 25 HE1 -0.05 0.20 -0.33 -0.04 7.75 7.52 1aiwA1 ASN 26 H -0.60 0.75 0.35 -0.55 8.53 8.48 1aiwA1 ASN 26 HA -0.06 0.02 0.90 -0.75 4.76 4.87 1aiwA1 ASN 26 HB2 0.15 -0.01 0.06 -0.04 2.88 3.04 1aiwA1 ASN 26 HB3 -0.10 0.08 -0.04 -0.04 2.79 2.70 1aiwA1 ASN 26 HD21 0.28 0.45 -0.39 -0.04 7.03 7.33 1aiwA1 ASN 26 HD22 0.28 0.33 -0.39 -0.04 7.74 7.92 1aiwA1 GLU 27 H -0.06 0.12 0.11 -0.55 8.60 8.22 1aiwA1 GLU 27 HA -0.13 0.17 0.74 -0.75 4.29 4.32 1aiwA1 GLU 27 HB2 -0.01 -0.06 0.04 -0.04 2.09 2.02 1aiwA1 GLU 27 HB3 0.03 0.12 0.02 -0.04 1.99 2.12 1aiwA1 GLU 27 HG2 0.16 0.11 0.14 -0.04 2.34 2.71 1aiwA1 GLU 27 HG3 -0.23 -0.07 -0.08 -0.04 2.34 1.92 1aiwA1 ALA 28 H 0.04 0.49 0.13 -0.55 8.40 8.51 1aiwA1 ALA 28 HA -0.04 0.05 -0.19 -0.75 4.34 3.41 1aiwA1 ALA 28 HB3 0.08 0.00 0.07 -0.04 1.41 1.52 1aiwA1 GLY 29 H -0.01 0.66 0.21 -0.55 8.43 8.75 1aiwA1 GLY 29 HA2 0.03 -0.02 0.32 -0.51 4.01 3.83 1aiwA1 GLY 29 HA3 0.03 0.06 0.44 -0.51 4.01 4.03 1aiwA1 GLN 30 H 0.00 0.66 -0.32 -0.55 8.47 8.26 1aiwA1 GLN 30 HA 0.06 0.05 0.66 -0.75 4.36 4.37 1aiwA1 GLN 30 HB2 0.02 -0.08 0.19 -0.04 2.15 2.24 1aiwA1 GLN 30 HB3 0.06 0.01 0.11 -0.04 2.02 2.16 1aiwA1 GLN 30 HG2 0.02 0.20 -0.21 -0.04 2.40 2.36 1aiwA1 GLN 30 HG3 0.00 -0.22 0.01 -0.04 2.39 2.14 1aiwA1 GLN 30 HE21 0.02 0.01 -0.04 -0.04 6.97 6.92 1aiwA1 GLN 30 HE22 0.02 -0.04 -0.07 -0.04 7.69 7.57 1aiwA1 SER 31 H 0.10 0.12 0.24 -0.55 8.46 8.37 1aiwA1 SER 31 HA 0.23 0.17 0.92 -0.75 4.49 5.06 1aiwA1 SER 31 HB2 0.09 -0.05 0.09 -0.04 3.95 4.04 1aiwA1 SER 31 HB3 0.12 0.03 0.13 -0.04 3.93 4.16 1aiwA1 ILE 32 H 0.23 0.72 0.42 -0.55 8.25 9.08 1aiwA1 ILE 32 HA 0.15 0.13 0.50 -0.75 4.18 4.20 1aiwA1 ILE 32 HB 0.41 0.04 -0.35 -0.04 1.89 1.95 1aiwA1 ILE 32 HG12 0.12 0.01 -0.01 -0.04 1.49 1.57 1aiwA1 ILE 32 HG13 0.15 0.14 -0.06 -0.04 1.21 1.40 1aiwA1 ILE 32 HG23 0.12 -0.02 -0.31 -0.04 0.93 0.68 1aiwA1 ILE 32 HD13 0.31 -0.06 -0.33 -0.04 0.88 0.76 1aiwA1 VAL 33 H 0.09 0.76 0.34 -0.55 8.24 8.88 1aiwA1 VAL 33 HA 0.09 0.26 0.97 -0.75 4.13 4.70 1aiwA1 VAL 33 HB 0.03 -0.10 -0.20 -0.04 2.12 1.80 1aiwA1 VAL 33 HG13 -0.01 -0.00 -0.41 -0.04 0.97 0.51 1aiwA1 VAL 33 HG23 0.02 -0.02 -0.22 -0.04 0.95 0.69 1aiwA1 TYR 34 H 0.14 0.94 0.05 -0.55 8.29 8.87 1aiwA1 TYR 34 HA -0.02 -0.01 0.66 -0.75 4.56 4.43 1aiwA1 TYR 34 HB2 -0.30 -0.04 -0.10 -0.04 3.06 2.58 1aiwA1 TYR 34 HB3 -0.10 0.07 0.04 -0.04 2.98 2.94 1aiwA1 TYR 34 HD2 -0.11 0.03 0.03 -0.04 7.15 7.06 1aiwA1 TYR 34 HE2 -0.06 -0.00 -0.04 -0.04 6.85 6.70 1aiwA1 LYS 35 H -0.30 0.08 0.08 -0.55 8.42 7.73 1aiwA1 LYS 35 HA -0.20 -0.01 0.42 -0.75 4.32 3.78 1aiwA1 LYS 35 HB2 -0.49 0.08 0.05 -0.04 1.87 1.47 1aiwA1 LYS 35 HB3 -0.23 0.04 0.12 -0.04 1.79 1.67 1aiwA1 LYS 35 HG2 -0.30 0.02 0.07 -0.04 1.46 1.22 1aiwA1 LYS 35 HG3 -0.93 -0.06 -0.00 -0.04 1.46 0.43 1aiwA1 LYS 35 HD2 -0.42 0.01 -0.02 -0.04 1.69 1.22 1aiwA1 LYS 35 HD3 -0.20 0.02 0.01 -0.04 1.68 1.47 1aiwA1 LYS 35 HE2 -0.07 0.00 -0.00 -0.04 2.99 2.88 1aiwA1 LYS 35 HE3 -0.12 0.01 0.01 -0.04 2.99 2.85 1aiwA1 GLY 36 H -0.09 0.39 0.16 -0.55 8.43 8.35 1aiwA1 GLY 36 HA2 -0.05 -0.03 0.48 -0.51 4.01 3.90 1aiwA1 GLY 36 HA3 -0.06 0.11 0.50 -0.51 4.01 4.04 1aiwA1 ASN 37 H -0.05 0.67 -0.17 -0.55 8.53 8.44 1aiwA1 ASN 37 HA -0.14 0.07 0.62 -0.75 4.76 4.55 1aiwA1 ASN 37 HB2 0.06 0.10 0.12 -0.04 2.88 3.12 1aiwA1 ASN 37 HB3 -0.53 -0.01 0.07 -0.04 2.79 2.29 1aiwA1 ASN 37 HD21 0.04 -0.05 0.07 -0.04 7.03 7.05 1aiwA1 ASN 37 HD22 0.22 -0.02 0.06 -0.04 7.74 7.96 1aiwA1 LEU 38 H -0.23 0.70 0.22 -0.55 8.37 8.51 1aiwA1 LEU 38 HA -0.01 0.18 0.78 -0.75 4.35 4.54 1aiwA1 LEU 38 HB2 -0.05 -0.03 -0.19 -0.04 1.64 1.33 1aiwA1 LEU 38 HB3 -0.10 -0.13 -0.24 -0.04 1.64 1.12 1aiwA1 LEU 38 HG 0.02 0.09 -0.19 -0.04 1.64 1.52 1aiwA1 LEU 38 HD13 0.02 0.00 -0.14 -0.04 0.93 0.77 1aiwA1 LEU 38 HD23 -0.01 -0.03 -0.30 -0.04 0.89 0.51 1aiwA1 TYR 39 H 0.18 0.81 0.41 -0.55 8.29 9.14 1aiwA1 TYR 39 HA 0.09 0.09 1.06 -0.75 4.56 5.04 1aiwA1 TYR 39 HB2 -0.11 -0.01 -0.15 -0.04 3.06 2.75 1aiwA1 TYR 39 HB3 0.24 -0.08 -0.07 -0.04 2.98 3.03 1aiwA1 TYR 39 HD2 -0.04 -0.04 -0.36 -0.04 7.15 6.66 1aiwA1 TYR 39 HE2 0.01 0.10 -0.08 -0.04 6.85 6.84 1aiwA1 THR 40 H 0.37 0.64 0.33 -0.55 8.28 9.07 1aiwA1 THR 40 HA 0.28 0.21 0.72 -0.75 4.39 4.84 1aiwA1 THR 40 HB 0.11 0.00 -0.06 -0.04 4.32 4.33 1aiwA1 THR 40 HG23 0.06 0.05 -0.37 -0.04 1.22 0.92 1aiwA1 ALA 41 H -0.01 0.59 0.08 -0.55 8.40 8.52 1aiwA1 ALA 41 HA -0.66 0.29 0.74 -0.75 4.34 3.95 1aiwA1 ALA 41 HB3 -0.65 0.01 -0.27 -0.04 1.41 0.45 1aiwA1 ASN 42 H -0.68 0.57 0.21 -0.55 8.53 8.08 1aiwA1 ASN 42 HA -0.07 0.11 0.51 -0.75 4.76 4.56 1aiwA1 ASN 42 HB2 -1.25 -0.06 0.07 -0.04 2.88 1.60 1aiwA1 ASN 42 HB3 0.14 0.01 -0.03 -0.04 2.79 2.88 1aiwA1 ASN 42 HD21 -0.11 0.05 -0.70 -0.04 7.03 6.23 1aiwA1 ASN 42 HD22 -0.42 0.38 -0.40 -0.04 7.74 7.26 1aiwA1 TRP 43 H -0.56 0.01 -0.07 -0.55 7.97 6.80 1aiwA1 TRP 43 HA -0.04 0.16 0.76 -0.75 4.62 4.75 1aiwA1 TRP 43 HB2 -0.05 0.03 0.03 -0.04 3.23 3.20 1aiwA1 TRP 43 HB3 -0.05 0.10 -0.03 -0.04 3.23 3.22 1aiwA1 TRP 43 HD1 -0.08 0.07 0.11 -0.04 7.22 7.27 1aiwA1 TRP 43 HE1 -0.09 0.05 0.09 -0.04 10.20 10.21 1aiwA1 TRP 43 HE3 -0.05 0.09 -0.24 -0.04 7.59 7.34 1aiwA1 TRP 43 HZ2 -0.06 0.12 0.12 -0.04 7.44 7.59 1aiwA1 TRP 43 HZ3 -0.03 0.02 -0.05 -0.04 7.13 7.03 1aiwA1 TRP 43 HH2 -0.03 -0.01 -0.03 -0.04 7.19 7.08 1aiwA1 TYR 44 H -0.27 0.25 0.12 -0.55 8.29 7.84 1aiwA1 TYR 44 HA -0.22 0.20 0.68 -0.75 4.56 4.47 1aiwA1 TYR 44 HB2 0.02 0.02 -0.35 -0.04 3.06 2.71 1aiwA1 TYR 44 HB3 0.01 -0.01 0.04 -0.04 2.98 2.99 1aiwA1 TYR 44 HD2 -0.21 -0.00 -0.13 -0.04 7.15 6.77 1aiwA1 TYR 44 HE2 -0.26 0.01 -0.08 -0.04 6.85 6.47 1aiwA1 THR 45 H -0.48 0.69 0.29 -0.55 8.28 8.23 1aiwA1 THR 45 HA -0.19 0.10 0.38 -0.75 4.39 3.92 1aiwA1 THR 45 HB -0.55 0.22 0.03 -0.04 4.32 3.98 1aiwA1 THR 45 HG23 -1.47 -0.03 -0.25 -0.04 1.22 -0.57 1aiwA1 ALA 46 H -0.12 0.16 0.08 -0.55 8.40 7.97 1aiwA1 ALA 46 HA -1.25 0.08 0.62 -0.75 4.34 3.03 1aiwA1 ALA 46 HB3 -0.25 0.05 0.16 -0.04 1.41 1.32 1aiwA1 SER 47 H 0.28 -0.01 -0.08 -0.55 8.46 8.11 1aiwA1 SER 47 HA 0.21 0.19 0.59 -0.75 4.49 4.73 1aiwA1 SER 47 HB2 0.12 0.10 0.11 -0.04 3.95 4.24 1aiwA1 SER 47 HB3 0.13 0.01 0.08 -0.04 3.93 4.10 1aiwA1 VAL 48 H 0.06 0.19 -0.02 -0.55 8.24 7.92 1aiwA1 VAL 48 HA -1.05 0.21 0.55 -0.75 4.13 3.09 1aiwA1 VAL 48 HB -0.36 -0.10 0.06 -0.04 2.12 1.68 1aiwA1 VAL 48 HG13 -0.98 0.03 -0.13 -0.04 0.97 -0.15 1aiwA1 VAL 48 HG23 -0.11 0.01 -0.22 -0.04 0.95 0.60 1aiwA1 PRO 49 HA -3.62 -0.06 0.28 -0.51 4.44 0.53 1aiwA1 PRO 49 HB2 -0.92 0.08 -0.09 -0.04 2.28 1.32 1aiwA1 PRO 49 HB3 -1.55 0.02 -0.16 -0.04 2.02 0.30 1aiwA1 PRO 49 HG2 -0.53 0.08 -0.14 -0.04 2.03 1.39 1aiwA1 PRO 49 HG3 -1.15 0.03 -0.17 -0.04 2.03 0.70 1aiwA1 PRO 49 HD2 -1.70 0.15 0.06 -0.04 3.68 2.15 1aiwA1 PRO 49 HD3 -1.08 0.17 -0.11 -0.04 3.65 2.60 1aiwA1 GLY 50 H -1.11 0.09 0.06 -0.55 8.43 6.92 1aiwA1 GLY 50 HA2 -0.35 -0.03 0.25 -0.51 4.01 3.36 1aiwA1 GLY 50 HA3 -0.65 0.23 0.68 -0.51 4.01 3.76 1aiwA1 SER 51 H -0.46 0.61 -0.18 -0.55 8.46 7.88 1aiwA1 SER 51 HA -0.07 0.09 0.47 -0.75 4.49 4.23 1aiwA1 SER 51 HB2 -0.22 0.03 0.01 -0.04 3.95 3.73 1aiwA1 SER 51 HB3 -0.11 -0.06 0.19 -0.04 3.93 3.91 1aiwA1 ASP 52 H 0.03 0.55 0.09 -0.55 8.40 8.52 1aiwA1 ASP 52 HA 0.07 0.09 0.31 -0.75 4.63 4.34 1aiwA1 ASP 52 HB2 0.05 0.05 -0.06 -0.04 2.71 2.70 1aiwA1 ASP 52 HB3 0.06 0.01 0.14 -0.04 2.70 2.87 1aiwA1 SER 53 H 0.05 0.14 0.20 -0.55 8.46 8.31 1aiwA1 SER 53 HA 0.03 0.04 0.46 -0.75 4.49 4.27 1aiwA1 SER 53 HB2 0.08 0.15 0.03 -0.04 3.95 4.18 1aiwA1 SER 53 HB3 0.11 -0.01 -0.14 -0.04 3.93 3.86 1aiwA1 SER 54 H -0.42 0.37 0.43 -0.55 8.46 8.29 1aiwA1 SER 54 HA -1.22 0.10 0.32 -0.75 4.49 2.93 1aiwA1 SER 54 HB2 -1.56 0.29 0.05 -0.04 3.95 2.68 1aiwA1 SER 54 HB3 -1.16 -0.02 -0.10 -0.04 3.93 2.61 1aiwA1 TRP 55 H -0.08 0.55 0.20 -0.55 7.97 8.09 1aiwA1 TRP 55 HA -0.14 0.30 0.90 -0.75 4.62 4.92 1aiwA1 TRP 55 HB2 -0.18 0.13 -0.01 -0.04 3.23 3.13 1aiwA1 TRP 55 HB3 -0.15 -0.02 -0.02 -0.04 3.23 3.00 1aiwA1 TRP 55 HD1 -0.22 0.23 -0.32 -0.04 7.22 6.87 1aiwA1 TRP 55 HE1 -0.16 -0.18 -0.32 -0.04 10.20 9.50 1aiwA1 TRP 55 HE3 0.00 0.09 -0.38 -0.04 7.59 7.26 1aiwA1 TRP 55 HZ2 0.14 -0.01 -0.36 -0.04 7.44 7.17 1aiwA1 TRP 55 HZ3 0.10 0.10 -0.37 -0.04 7.13 6.92 1aiwA1 TRP 55 HH2 0.31 0.04 -0.21 -0.04 7.19 7.29 1aiwA1 THR 56 H 0.43 0.30 0.16 -0.55 8.28 8.63 1aiwA1 THR 56 HA 0.17 0.05 0.63 -0.75 4.39 4.49 1aiwA1 THR 56 HB 0.10 0.06 -0.02 -0.04 4.32 4.42 1aiwA1 THR 56 HG23 0.07 0.01 -0.11 -0.04 1.22 1.16 1aiwA1 GLN 57 H 0.16 0.15 0.14 -0.55 8.47 8.37 1aiwA1 GLN 57 HA -0.29 0.11 0.77 -0.75 4.36 4.19 1aiwA1 GLN 57 HB2 -0.02 -0.03 0.14 -0.04 2.15 2.19 1aiwA1 GLN 57 HB3 -0.04 -0.00 0.17 -0.04 2.02 2.11 1aiwA1 GLN 57 HG2 -0.22 -0.06 -0.02 -0.04 2.40 2.06 1aiwA1 GLN 57 HG3 -0.74 0.13 0.16 -0.04 2.39 1.90 1aiwA1 GLN 57 HE21 -0.03 -0.00 0.03 -0.04 6.97 6.93 1aiwA1 GLN 57 HE22 -0.29 -0.01 0.01 -0.04 7.69 7.36 1aiwA1 VAL 58 H -0.12 0.48 0.33 -0.55 8.24 8.38 1aiwA1 VAL 58 HA -0.01 0.16 0.79 -0.75 4.13 4.32 1aiwA1 VAL 58 HB 0.00 -0.01 -0.05 -0.04 2.12 2.03 1aiwA1 VAL 58 HG13 0.04 0.01 -0.10 -0.04 0.97 0.88 1aiwA1 VAL 58 HG23 0.05 -0.01 -0.30 -0.04 0.95 0.64 1aiwA1 GLY 59 H -0.17 0.40 0.22 -0.55 8.43 8.33 1aiwA1 GLY 59 HA2 -0.07 0.06 0.29 -0.51 4.01 3.79 1aiwA1 GLY 59 HA3 -0.05 0.10 0.55 -0.51 4.01 4.10 1aiwA1 SER 60 H -0.05 0.34 0.16 -0.55 8.46 8.36 1aiwA1 SER 60 HA -0.09 0.05 0.78 -0.75 4.49 4.47 1aiwA1 SER 60 HB2 -0.05 -0.03 -0.05 -0.04 3.95 3.79 1aiwA1 SER 60 HB3 -0.06 0.23 -0.10 -0.04 3.93 3.95 1aiwA1 CYS 61 H -0.04 0.59 0.27 -0.55 8.50 8.77 1aiwA1 CYS 61 HA -0.02 0.02 0.58 -0.75 4.58 4.40 1aiwA1 CYS 61 HB2 -0.03 0.12 0.26 -0.04 2.97 3.27 1aiwA1 CYS 61 HB3 -0.02 0.12 -0.04 -0.04 2.97 2.99 1aiwA1 ASN 62 H -0.04 0.35 0.04 -0.55 8.53 8.34 1aiwA1 ASN 62 HA -0.03 0.14 0.33 -0.75 4.76 4.45 1aiwA1 ASN 62 HB2 -0.03 0.01 0.02 -0.04 2.88 2.85 1aiwA1 ASN 62 HB3 -0.03 0.14 -0.32 -0.04 2.79 2.54 1aiwA1 ASN 62 HD21 -0.05 -0.00 -0.07 -0.04 7.03 6.87 1aiwA1 ASN 62 HD22 -0.04 -0.03 -0.01 -0.04 7.74 7.62