============================================================================= 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 2.124 9.204 -6.023 -99.200 -91.000 TRP 13 1.040 7.236 8.531 -1.331 -99.200 -91.000 TRP6 13 1.020 5.744 7.015 -2.421 -99.200 -91.000 TRP 18 1.040 18.321 12.580 6.591 -99.200 -91.000 TRP6 18 1.020 18.419 14.191 8.356 -99.200 -91.000 HIS 25 0.900 12.415 4.750 1.341 -99.200 -91.000 TYR 34 0.840 -2.333 8.044 -7.148 -99.200 -91.000 TYR 39 0.840 -3.079 0.330 -3.774 -99.200 -91.000 TRP 43 1.040 10.127 -5.460 -2.961 -99.200 -91.000 TRP6 43 1.020 8.687 -7.295 -3.474 -99.200 -91.000 TYR 44 0.840 13.514 1.399 -0.469 -99.200 -91.000 TRP 55 1.040 3.128 0.257 -4.413 -99.200 -91.000 TRP6 55 1.020 3.191 1.234 -2.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiwA5 MET 1 HA -0.11 -0.05 0.02 -0.75 4.52 3.63 1aiwA5 MET 1 HB2 -0.08 0.01 0.08 -0.04 2.15 2.12 1aiwA5 MET 1 HB3 -0.06 -0.00 0.04 -0.04 2.03 1.96 1aiwA5 MET 1 HG2 -0.05 -0.05 -0.00 -0.04 2.63 2.49 1aiwA5 MET 1 HG3 -0.06 0.02 -0.20 -0.04 2.56 2.28 1aiwA5 MET 1 HE3 -0.03 -0.00 -0.02 -0.04 2.10 2.01 1aiwA5 GLY 2 H -0.07 0.74 0.22 -0.55 8.43 8.77 1aiwA5 GLY 2 HA2 -0.07 0.14 0.87 -0.51 4.01 4.44 1aiwA5 GLY 2 HA3 -0.05 0.03 0.36 -0.51 4.01 3.84 1aiwA5 ASP 3 H -0.05 0.17 0.14 -0.55 8.40 8.11 1aiwA5 ASP 3 HA -0.04 -0.00 0.43 -0.75 4.63 4.27 1aiwA5 ASP 3 HB2 -0.00 -0.01 -0.17 -0.04 2.71 2.48 1aiwA5 ASP 3 HB3 -0.01 0.32 -0.05 -0.04 2.70 2.92 1aiwA5 CYS 4 H -0.02 0.15 -0.09 -0.55 8.50 7.99 1aiwA5 CYS 4 HA -0.03 0.12 0.59 -0.75 4.58 4.50 1aiwA5 CYS 4 HB2 -0.02 0.00 0.02 -0.04 2.97 2.94 1aiwA5 CYS 4 HB3 -0.02 0.02 -0.03 -0.04 2.97 2.90 1aiwA5 ALA 5 H -0.02 0.29 0.09 -0.55 8.40 8.22 1aiwA5 ALA 5 HA -0.02 0.09 0.26 -0.75 4.34 3.92 1aiwA5 ALA 5 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 1aiwA5 ASN 6 H -0.02 -0.01 -0.36 -0.55 8.53 7.59 1aiwA5 ASN 6 HA -0.01 0.10 0.43 -0.75 4.76 4.52 1aiwA5 ASN 6 HB2 -0.01 0.02 0.07 -0.04 2.88 2.92 1aiwA5 ASN 6 HB3 -0.01 -0.02 0.03 -0.04 2.79 2.74 1aiwA5 ASN 6 HD21 -0.02 0.00 -0.07 -0.04 7.03 6.90 1aiwA5 ASN 6 HD22 -0.02 0.00 -0.03 -0.04 7.74 7.65 1aiwA5 ALA 7 H -0.01 0.64 -0.41 -0.55 8.40 8.07 1aiwA5 ALA 7 HA -0.00 0.13 0.71 -0.75 4.34 4.42 1aiwA5 ALA 7 HB3 0.00 -0.02 -0.10 -0.04 1.41 1.24 1aiwA5 ASN 8 H 0.01 0.11 0.09 -0.55 8.53 8.19 1aiwA5 ASN 8 HA -0.03 0.07 0.44 -0.75 4.76 4.49 1aiwA5 ASN 8 HB2 0.05 -0.03 0.21 -0.04 2.88 3.07 1aiwA5 ASN 8 HB3 0.01 0.20 -0.02 -0.04 2.79 2.94 1aiwA5 ASN 8 HD21 0.00 -0.06 -0.02 -0.04 7.03 6.91 1aiwA5 ASN 8 HD22 0.00 0.66 -0.06 -0.04 7.74 8.30 1aiwA5 VAL 9 H -0.06 0.21 0.23 -0.55 8.24 8.07 1aiwA5 VAL 9 HA 0.01 0.09 0.82 -0.75 4.13 4.30 1aiwA5 VAL 9 HB -0.01 0.03 -0.11 -0.04 2.12 1.99 1aiwA5 VAL 9 HG13 -0.05 0.01 0.03 -0.04 0.97 0.91 1aiwA5 VAL 9 HG23 0.05 0.02 -0.11 -0.04 0.95 0.88 1aiwA5 TYR 10 H 0.06 0.66 0.31 -0.55 8.29 8.76 1aiwA5 TYR 10 HA -0.70 -0.06 0.33 -0.75 4.56 3.37 1aiwA5 TYR 10 HB2 -0.37 0.02 0.12 -0.04 3.06 2.79 1aiwA5 TYR 10 HB3 -0.17 -0.02 0.23 -0.04 2.98 2.98 1aiwA5 TYR 10 HD2 -0.46 0.01 -0.14 -0.04 7.15 6.52 1aiwA5 TYR 10 HE2 -0.04 0.03 -0.13 -0.04 6.85 6.67 1aiwA5 PRO 11 HA -1.71 -0.00 0.24 -0.51 4.44 2.46 1aiwA5 PRO 11 HB2 -0.77 0.03 0.16 -0.04 2.28 1.66 1aiwA5 PRO 11 HB3 -1.19 0.01 0.06 -0.04 2.02 0.86 1aiwA5 PRO 11 HG2 -0.43 0.04 -0.01 -0.04 2.03 1.60 1aiwA5 PRO 11 HG3 -0.49 0.01 0.05 -0.04 2.03 1.56 1aiwA5 PRO 11 HD2 -0.39 0.11 0.30 -0.04 3.68 3.67 1aiwA5 PRO 11 HD3 -0.67 0.09 0.09 -0.04 3.65 3.12 1aiwA5 ASN 12 H -0.43 0.76 0.10 -0.55 8.53 8.41 1aiwA5 ASN 12 HA -0.26 0.08 0.51 -0.75 4.76 4.34 1aiwA5 ASN 12 HB2 -0.14 -0.11 0.21 -0.04 2.88 2.79 1aiwA5 ASN 12 HB3 -0.11 0.01 0.16 -0.04 2.79 2.80 1aiwA5 ASN 12 HD21 -0.10 -0.03 0.02 -0.04 7.03 6.88 1aiwA5 ASN 12 HD22 -0.09 -0.15 0.12 -0.04 7.74 7.58 1aiwA5 TRP 13 H -0.55 0.55 -0.22 -0.55 7.97 7.21 1aiwA5 TRP 13 HA 0.02 -0.03 0.13 -0.75 4.62 3.99 1aiwA5 TRP 13 HB2 -0.08 -0.03 -0.09 -0.04 3.23 2.99 1aiwA5 TRP 13 HB3 -0.08 0.08 -0.09 -0.04 3.23 3.10 1aiwA5 TRP 13 HD1 -0.02 0.04 -0.49 -0.04 7.22 6.71 1aiwA5 TRP 13 HE1 0.01 0.03 -0.08 -0.04 10.20 10.12 1aiwA5 TRP 13 HE3 0.20 -0.01 -0.21 -0.04 7.59 7.53 1aiwA5 TRP 13 HZ2 0.21 0.15 -0.11 -0.04 7.44 7.65 1aiwA5 TRP 13 HZ3 0.54 0.01 -0.19 -0.04 7.13 7.44 1aiwA5 TRP 13 HH2 0.43 0.11 -0.50 -0.04 7.19 7.18 1aiwA5 VAL 14 H 0.24 0.02 0.14 -0.55 8.24 8.09 1aiwA5 VAL 14 HA 0.04 0.18 0.69 -0.75 4.13 4.28 1aiwA5 VAL 14 HB 0.05 -0.11 0.20 -0.04 2.12 2.21 1aiwA5 VAL 14 HG13 0.01 -0.01 0.02 -0.04 0.97 0.95 1aiwA5 VAL 14 HG23 0.11 -0.00 0.07 -0.04 0.95 1.08 1aiwA5 SER 15 H -0.12 0.27 0.35 -0.55 8.46 8.41 1aiwA5 SER 15 HA -0.17 0.11 0.68 -0.75 4.49 4.36 1aiwA5 SER 15 HB2 -1.22 0.01 -0.08 -0.04 3.95 2.62 1aiwA5 SER 15 HB3 -0.33 0.06 0.04 -0.04 3.93 3.66 1aiwA5 LYS 16 H -0.13 0.16 0.12 -0.55 8.42 8.01 1aiwA5 LYS 16 HA -0.07 0.13 0.79 -0.75 4.32 4.41 1aiwA5 LYS 16 HB2 -0.11 -0.07 -0.17 -0.04 1.87 1.48 1aiwA5 LYS 16 HB3 -0.19 -0.02 -0.13 -0.04 1.79 1.41 1aiwA5 LYS 16 HG2 -0.11 -0.01 -0.57 -0.04 1.46 0.73 1aiwA5 LYS 16 HG3 -0.10 -0.05 -0.29 -0.04 1.46 0.98 1aiwA5 LYS 16 HD2 -0.13 -0.13 -0.01 -0.04 1.69 1.38 1aiwA5 LYS 16 HD3 -0.26 0.19 -0.06 -0.04 1.68 1.51 1aiwA5 LYS 16 HE2 -0.13 -0.03 0.03 -0.04 2.99 2.82 1aiwA5 LYS 16 HE3 -0.13 0.02 -0.05 -0.04 2.99 2.78 1aiwA5 ASP 17 H 0.06 0.30 0.10 -0.55 8.40 8.31 1aiwA5 ASP 17 HA 0.25 0.08 0.45 -0.75 4.63 4.65 1aiwA5 ASP 17 HB2 0.35 -0.04 0.10 -0.04 2.71 3.08 1aiwA5 ASP 17 HB3 0.31 -0.00 0.01 -0.04 2.70 2.98 1aiwA5 TRP 18 H -0.03 0.25 -0.04 -0.55 7.97 7.60 1aiwA5 TRP 18 HA 0.04 0.17 0.46 -0.75 4.62 4.53 1aiwA5 TRP 18 HB2 0.02 -0.05 0.08 -0.04 3.23 3.25 1aiwA5 TRP 18 HB3 0.03 0.16 -0.08 -0.04 3.23 3.30 1aiwA5 TRP 18 HD1 0.04 -0.03 -0.16 -0.04 7.22 7.04 1aiwA5 TRP 18 HE1 0.03 0.04 -0.03 -0.04 10.20 10.19 1aiwA5 TRP 18 HE3 0.02 0.00 -0.06 -0.04 7.59 7.51 1aiwA5 TRP 18 HZ2 0.02 0.05 -0.13 -0.04 7.44 7.33 1aiwA5 TRP 18 HZ3 0.01 0.05 -0.03 -0.04 7.13 7.13 1aiwA5 TRP 18 HH2 0.01 0.06 -0.08 -0.04 7.19 7.14 1aiwA5 ALA 19 H 0.25 0.16 0.10 -0.55 8.40 8.37 1aiwA5 ALA 19 HA -0.05 0.10 0.32 -0.75 4.34 3.96 1aiwA5 ALA 19 HB3 0.11 0.00 0.10 -0.04 1.41 1.58 1aiwA5 GLY 20 H -0.44 0.00 -0.14 -0.55 8.43 7.31 1aiwA5 GLY 20 HA2 -0.45 0.18 0.62 -0.51 4.01 3.86 1aiwA5 GLY 20 HA3 -0.74 -0.05 0.28 -0.51 4.01 2.99 1aiwA5 GLY 21 H -1.61 0.36 -0.40 -0.55 8.43 6.23 1aiwA5 GLY 21 HA2 -0.79 0.05 0.54 -0.51 4.01 3.30 1aiwA5 GLY 21 HA3 -1.11 -0.14 0.32 -0.51 4.01 2.58 1aiwA5 GLN 22 H -0.08 0.01 0.14 -0.55 8.47 7.99 1aiwA5 GLN 22 HA -0.10 0.17 0.56 -0.75 4.36 4.23 1aiwA5 GLN 22 HB2 -0.01 0.09 0.15 -0.04 2.15 2.34 1aiwA5 GLN 22 HB3 -0.01 -0.05 0.12 -0.04 2.02 2.04 1aiwA5 GLN 22 HG2 0.06 -0.12 0.06 -0.04 2.40 2.35 1aiwA5 GLN 22 HG3 0.05 0.03 -0.28 -0.04 2.39 2.15 1aiwA5 GLN 22 HE21 0.07 -0.10 0.04 -0.04 6.97 6.94 1aiwA5 GLN 22 HE22 0.10 0.65 0.07 -0.04 7.69 8.47 1aiwA5 PRO 23 HA 0.01 0.12 0.36 -0.51 4.44 4.42 1aiwA5 PRO 23 HB2 0.15 -0.05 -0.03 -0.04 2.28 2.31 1aiwA5 PRO 23 HB3 0.12 0.17 -0.18 -0.04 2.02 2.09 1aiwA5 PRO 23 HG2 -0.03 -0.01 0.05 -0.04 2.03 2.00 1aiwA5 PRO 23 HG3 -0.03 0.12 -0.01 -0.04 2.03 2.07 1aiwA5 PRO 23 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 1aiwA5 PRO 23 HD3 -0.05 0.12 0.21 -0.04 3.65 3.89 1aiwA5 THR 24 H 0.00 0.56 0.40 -0.55 8.28 8.69 1aiwA5 THR 24 HA 0.26 0.15 0.74 -0.75 4.39 4.79 1aiwA5 THR 24 HB 0.27 -0.00 -0.11 -0.04 4.32 4.44 1aiwA5 THR 24 HG23 0.15 -0.02 0.03 -0.04 1.22 1.34 1aiwA5 HIS 25 H -0.28 0.39 0.27 -0.55 8.41 8.24 1aiwA5 HIS 25 HA -1.66 0.07 0.54 -0.75 4.63 2.82 1aiwA5 HIS 25 HB2 -0.73 -0.04 -0.14 -0.04 3.26 2.31 1aiwA5 HIS 25 HB3 -0.40 0.22 -0.24 -0.04 3.20 2.73 1aiwA5 HIS 25 HD2 -1.09 -0.03 -0.50 -0.04 6.97 5.31 1aiwA5 HIS 25 HE1 0.00 0.16 -0.37 -0.04 7.75 7.50 1aiwA5 ASN 26 H -0.54 0.84 0.32 -0.55 8.53 8.60 1aiwA5 ASN 26 HA -0.08 -0.04 0.90 -0.75 4.76 4.79 1aiwA5 ASN 26 HB2 0.52 -0.04 -0.03 -0.04 2.88 3.28 1aiwA5 ASN 26 HB3 -0.17 0.04 0.15 -0.04 2.79 2.77 1aiwA5 ASN 26 HD21 0.33 0.29 -0.66 -0.04 7.03 6.96 1aiwA5 ASN 26 HD22 0.49 -0.05 -0.29 -0.04 7.74 7.84 1aiwA5 GLU 27 H -0.17 0.11 0.11 -0.55 8.60 8.11 1aiwA5 GLU 27 HA -0.21 0.14 0.77 -0.75 4.29 4.24 1aiwA5 GLU 27 HB2 -0.09 -0.06 0.10 -0.04 2.09 2.00 1aiwA5 GLU 27 HB3 -0.02 0.12 0.00 -0.04 1.99 2.05 1aiwA5 GLU 27 HG2 0.06 0.08 0.15 -0.04 2.34 2.60 1aiwA5 GLU 27 HG3 -0.26 -0.07 0.04 -0.04 2.34 2.01 1aiwA5 ALA 28 H -0.00 0.49 0.16 -0.55 8.40 8.51 1aiwA5 ALA 28 HA -0.06 -0.02 -0.15 -0.75 4.34 3.35 1aiwA5 ALA 28 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 1aiwA5 GLY 29 H -0.02 0.70 0.19 -0.55 8.43 8.75 1aiwA5 GLY 29 HA2 0.03 -0.01 0.32 -0.51 4.01 3.84 1aiwA5 GLY 29 HA3 0.02 0.05 0.43 -0.51 4.01 4.00 1aiwA5 GLN 30 H 0.00 0.58 -0.28 -0.55 8.47 8.22 1aiwA5 GLN 30 HA 0.05 0.06 0.63 -0.75 4.36 4.35 1aiwA5 GLN 30 HB2 0.04 -0.09 0.12 -0.04 2.15 2.18 1aiwA5 GLN 30 HB3 0.06 -0.00 0.11 -0.04 2.02 2.14 1aiwA5 GLN 30 HG2 -0.00 0.20 -0.15 -0.04 2.40 2.41 1aiwA5 GLN 30 HG3 -0.03 -0.25 0.05 -0.04 2.39 2.11 1aiwA5 GLN 30 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 1aiwA5 GLN 30 HE22 -0.02 -0.05 -0.04 -0.04 7.69 7.54 1aiwA5 SER 31 H 0.09 0.11 0.23 -0.55 8.46 8.35 1aiwA5 SER 31 HA 0.21 0.22 1.02 -0.75 4.49 5.19 1aiwA5 SER 31 HB2 0.07 -0.05 0.08 -0.04 3.95 4.00 1aiwA5 SER 31 HB3 0.08 0.01 0.07 -0.04 3.93 4.06 1aiwA5 ILE 32 H 0.15 0.75 0.44 -0.55 8.25 9.04 1aiwA5 ILE 32 HA 0.08 0.19 0.58 -0.75 4.18 4.28 1aiwA5 ILE 32 HB 0.32 -0.02 -0.42 -0.04 1.89 1.73 1aiwA5 ILE 32 HG12 0.03 0.10 -0.08 -0.04 1.49 1.50 1aiwA5 ILE 32 HG13 0.10 0.06 -0.15 -0.04 1.21 1.18 1aiwA5 ILE 32 HG23 -0.03 -0.02 -0.29 -0.04 0.93 0.55 1aiwA5 ILE 32 HD13 0.15 -0.06 -0.33 -0.04 0.88 0.60 1aiwA5 VAL 33 H 0.03 0.74 0.39 -0.55 8.24 8.85 1aiwA5 VAL 33 HA 0.03 0.22 0.96 -0.75 4.13 4.59 1aiwA5 VAL 33 HB 0.01 0.03 -0.09 -0.04 2.12 2.03 1aiwA5 VAL 33 HG13 -0.04 -0.08 -0.19 -0.04 0.97 0.61 1aiwA5 VAL 33 HG23 -0.01 0.02 -0.17 -0.04 0.95 0.75 1aiwA5 TYR 34 H 0.09 0.23 0.07 -0.55 8.29 8.12 1aiwA5 TYR 34 HA -0.02 0.09 0.70 -0.75 4.56 4.58 1aiwA5 TYR 34 HB2 -0.21 -0.01 0.04 -0.04 3.06 2.84 1aiwA5 TYR 34 HB3 -0.12 0.05 0.11 -0.04 2.98 2.98 1aiwA5 TYR 34 HD2 -0.11 0.08 0.03 -0.04 7.15 7.11 1aiwA5 TYR 34 HE2 -0.06 0.00 -0.04 -0.04 6.85 6.71 1aiwA5 LYS 35 H -0.07 0.27 0.12 -0.55 8.42 8.18 1aiwA5 LYS 35 HA -0.17 0.08 0.07 -0.75 4.32 3.54 1aiwA5 LYS 35 HB2 -0.25 0.13 -0.04 -0.04 1.87 1.67 1aiwA5 LYS 35 HB3 -0.51 0.12 -0.07 -0.04 1.79 1.29 1aiwA5 LYS 35 HG2 -0.90 -0.10 -0.07 -0.04 1.46 0.35 1aiwA5 LYS 35 HG3 -0.27 -0.02 0.04 -0.04 1.46 1.17 1aiwA5 LYS 35 HD2 -0.32 0.07 -0.01 -0.04 1.69 1.38 1aiwA5 LYS 35 HD3 -0.85 0.00 -0.06 -0.04 1.68 0.73 1aiwA5 LYS 35 HE2 -0.14 -0.00 -0.02 -0.04 2.99 2.79 1aiwA5 LYS 35 HE3 -0.13 -0.00 -0.02 -0.04 2.99 2.79 1aiwA5 GLY 36 H -0.10 0.59 -0.22 -0.55 8.43 8.16 1aiwA5 GLY 36 HA2 -0.08 0.07 0.50 -0.51 4.01 3.99 1aiwA5 GLY 36 HA3 -0.08 0.12 0.34 -0.51 4.01 3.87 1aiwA5 ASN 37 H -0.10 0.60 -0.02 -0.55 8.53 8.47 1aiwA5 ASN 37 HA -0.24 0.14 1.00 -0.75 4.76 4.90 1aiwA5 ASN 37 HB2 -0.43 -0.01 0.07 -0.04 2.88 2.48 1aiwA5 ASN 37 HB3 -0.85 0.06 0.04 -0.04 2.79 2.00 1aiwA5 ASN 37 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.99 1aiwA5 ASN 37 HD22 0.13 -0.02 0.01 -0.04 7.74 7.82 1aiwA5 LEU 38 H -0.32 0.67 0.22 -0.55 8.37 8.40 1aiwA5 LEU 38 HA -0.13 0.17 0.71 -0.75 4.35 4.35 1aiwA5 LEU 38 HB2 -0.10 -0.02 -0.17 -0.04 1.64 1.31 1aiwA5 LEU 38 HB3 -0.14 -0.11 -0.03 -0.04 1.64 1.32 1aiwA5 LEU 38 HG -0.03 0.10 -0.20 -0.04 1.64 1.47 1aiwA5 LEU 38 HD13 -0.02 0.01 -0.15 -0.04 0.93 0.73 1aiwA5 LEU 38 HD23 -0.03 -0.03 -0.25 -0.04 0.89 0.53 1aiwA5 TYR 39 H 0.05 0.85 0.43 -0.55 8.29 9.07 1aiwA5 TYR 39 HA 0.03 0.14 1.08 -0.75 4.56 5.06 1aiwA5 TYR 39 HB2 -0.46 0.01 -0.08 -0.04 3.06 2.49 1aiwA5 TYR 39 HB3 0.02 -0.05 -0.01 -0.04 2.98 2.90 1aiwA5 TYR 39 HD2 -0.13 0.01 -0.30 -0.04 7.15 6.69 1aiwA5 TYR 39 HE2 -0.09 0.02 -0.10 -0.04 6.85 6.64 1aiwA5 THR 40 H 0.39 0.72 0.37 -0.55 8.28 9.21 1aiwA5 THR 40 HA 0.36 0.28 0.76 -0.75 4.39 5.04 1aiwA5 THR 40 HB 0.13 -0.00 -0.07 -0.04 4.32 4.34 1aiwA5 THR 40 HG23 0.08 0.06 -0.35 -0.04 1.22 0.96 1aiwA5 ALA 41 H 0.07 0.43 0.07 -0.55 8.40 8.43 1aiwA5 ALA 41 HA -0.46 0.23 0.78 -0.75 4.34 4.13 1aiwA5 ALA 41 HB3 -0.64 -0.03 -0.27 -0.04 1.41 0.43 1aiwA5 ASN 42 H -0.69 0.68 0.26 -0.55 8.53 8.24 1aiwA5 ASN 42 HA -0.11 0.11 0.52 -0.75 4.76 4.52 1aiwA5 ASN 42 HB2 -1.65 -0.04 0.10 -0.04 2.88 1.24 1aiwA5 ASN 42 HB3 -0.10 -0.01 -0.00 -0.04 2.79 2.63 1aiwA5 ASN 42 HD21 -0.20 0.33 -0.57 -0.04 7.03 6.56 1aiwA5 ASN 42 HD22 -0.55 0.39 -0.41 -0.04 7.74 7.14 1aiwA5 TRP 43 H -0.63 0.04 0.00 -0.55 7.97 6.84 1aiwA5 TRP 43 HA -0.02 0.16 0.79 -0.75 4.62 4.79 1aiwA5 TRP 43 HB2 -0.01 0.02 0.04 -0.04 3.23 3.24 1aiwA5 TRP 43 HB3 -0.03 0.10 -0.01 -0.04 3.23 3.25 1aiwA5 TRP 43 HD1 -0.05 0.05 0.12 -0.04 7.22 7.29 1aiwA5 TRP 43 HE1 -0.08 0.05 0.05 -0.04 10.20 10.17 1aiwA5 TRP 43 HE3 -0.03 0.09 -0.21 -0.04 7.59 7.40 1aiwA5 TRP 43 HZ2 -0.04 0.17 0.14 -0.04 7.44 7.67 1aiwA5 TRP 43 HZ3 -0.01 0.02 -0.03 -0.04 7.13 7.06 1aiwA5 TRP 43 HH2 -0.01 0.00 0.00 -0.04 7.19 7.14 1aiwA5 TYR 44 H -0.18 0.29 0.21 -0.55 8.29 8.06 1aiwA5 TYR 44 HA -0.15 0.20 0.70 -0.75 4.56 4.56 1aiwA5 TYR 44 HB2 0.06 0.02 -0.31 -0.04 3.06 2.79 1aiwA5 TYR 44 HB3 0.06 -0.01 -0.01 -0.04 2.98 2.98 1aiwA5 TYR 44 HD2 -0.14 -0.01 -0.17 -0.04 7.15 6.80 1aiwA5 TYR 44 HE2 -0.35 0.03 -0.11 -0.04 6.85 6.37 1aiwA5 THR 45 H -0.43 0.48 0.21 -0.55 8.28 8.00 1aiwA5 THR 45 HA -0.15 0.06 0.37 -0.75 4.39 3.92 1aiwA5 THR 45 HB -0.56 0.18 0.20 -0.04 4.32 4.10 1aiwA5 THR 45 HG23 -1.66 -0.02 -0.28 -0.04 1.22 -0.78 1aiwA5 ALA 46 H -0.18 0.19 0.09 -0.55 8.40 7.94 1aiwA5 ALA 46 HA -1.76 0.10 0.59 -0.75 4.34 2.51 1aiwA5 ALA 46 HB3 -0.35 0.04 0.15 -0.04 1.41 1.21 1aiwA5 SER 47 H 0.07 0.01 -0.03 -0.55 8.46 7.96 1aiwA5 SER 47 HA 0.23 0.14 0.62 -0.75 4.49 4.73 1aiwA5 SER 47 HB2 0.37 0.04 -0.16 -0.04 3.95 4.16 1aiwA5 SER 47 HB3 0.16 0.08 0.04 -0.04 3.93 4.16 1aiwA5 VAL 48 H 0.08 0.12 0.07 -0.55 8.24 7.96 1aiwA5 VAL 48 HA -0.65 0.11 0.27 -0.75 4.13 3.11 1aiwA5 VAL 48 HB -0.15 -0.07 0.10 -0.04 2.12 1.95 1aiwA5 VAL 48 HG13 -0.61 0.04 -0.13 -0.04 0.97 0.23 1aiwA5 VAL 48 HG23 -0.27 0.01 0.05 -0.04 0.95 0.70 1aiwA5 PRO 49 HA -2.61 -0.03 0.30 -0.51 4.44 1.59 1aiwA5 PRO 49 HB2 -0.39 -0.03 -0.07 -0.04 2.28 1.74 1aiwA5 PRO 49 HB3 -1.02 0.02 -0.13 -0.04 2.02 0.85 1aiwA5 PRO 49 HG2 -0.22 0.08 -0.14 -0.04 2.03 1.71 1aiwA5 PRO 49 HG3 -0.60 0.06 -0.10 -0.04 2.03 1.35 1aiwA5 PRO 49 HD2 -0.86 0.06 0.12 -0.04 3.68 2.97 1aiwA5 PRO 49 HD3 0.01 0.23 0.05 -0.04 3.65 3.90 1aiwA5 GLY 50 H -1.33 0.11 0.03 -0.55 8.43 6.68 1aiwA5 GLY 50 HA2 -0.72 -0.03 0.28 -0.51 4.01 3.02 1aiwA5 GLY 50 HA3 -0.63 0.21 0.68 -0.51 4.01 3.75 1aiwA5 SER 51 H -0.24 0.71 -0.28 -0.55 8.46 8.11 1aiwA5 SER 51 HA -0.01 0.08 0.41 -0.75 4.49 4.21 1aiwA5 SER 51 HB2 -0.05 0.01 0.01 -0.04 3.95 3.88 1aiwA5 SER 51 HB3 0.03 0.06 0.08 -0.04 3.93 4.06 1aiwA5 ASP 52 H 0.04 0.60 -0.17 -0.55 8.40 8.33 1aiwA5 ASP 52 HA 0.09 0.06 0.23 -0.75 4.63 4.25 1aiwA5 ASP 52 HB2 0.06 0.04 -0.06 -0.04 2.71 2.71 1aiwA5 ASP 52 HB3 0.07 0.03 0.11 -0.04 2.70 2.87 1aiwA5 SER 53 H 0.08 0.13 0.19 -0.55 8.46 8.31 1aiwA5 SER 53 HA 0.07 0.03 0.44 -0.75 4.49 4.28 1aiwA5 SER 53 HB2 0.08 0.16 -0.00 -0.04 3.95 4.14 1aiwA5 SER 53 HB3 0.02 -0.04 -0.04 -0.04 3.93 3.83 1aiwA5 SER 54 H -0.41 0.23 0.34 -0.55 8.46 8.08 1aiwA5 SER 54 HA -0.98 0.16 0.60 -0.75 4.49 3.52 1aiwA5 SER 54 HB2 -1.05 -0.06 0.00 -0.04 3.95 2.81 1aiwA5 SER 54 HB3 -2.33 -0.18 0.23 -0.04 3.93 1.61 1aiwA5 TRP 55 H -0.07 0.56 0.10 -0.55 7.97 8.01 1aiwA5 TRP 55 HA -0.17 0.24 0.80 -0.75 4.62 4.73 1aiwA5 TRP 55 HB2 -0.18 0.07 -0.01 -0.04 3.23 3.08 1aiwA5 TRP 55 HB3 -0.14 -0.06 0.03 -0.04 3.23 3.02 1aiwA5 TRP 55 HD1 -0.15 0.17 -0.37 -0.04 7.22 6.82 1aiwA5 TRP 55 HE1 -0.05 0.21 -0.47 -0.04 10.20 9.85 1aiwA5 TRP 55 HE3 0.01 0.12 -0.40 -0.04 7.59 7.27 1aiwA5 TRP 55 HZ2 0.25 0.07 -0.22 -0.04 7.44 7.50 1aiwA5 TRP 55 HZ3 0.09 0.09 -0.35 -0.04 7.13 6.92 1aiwA5 TRP 55 HH2 0.27 0.00 -0.18 -0.04 7.19 7.24 1aiwA5 THR 56 H 0.43 0.29 0.21 -0.55 8.28 8.66 1aiwA5 THR 56 HA 0.16 0.01 0.49 -0.75 4.39 4.29 1aiwA5 THR 56 HB 0.08 0.07 -0.11 -0.04 4.32 4.32 1aiwA5 THR 56 HG23 0.07 -0.00 -0.13 -0.04 1.22 1.12 1aiwA5 GLN 57 H 0.16 0.13 0.16 -0.55 8.47 8.38 1aiwA5 GLN 57 HA -0.01 0.13 0.85 -0.75 4.36 4.58 1aiwA5 GLN 57 HB2 0.11 -0.04 0.11 -0.04 2.15 2.29 1aiwA5 GLN 57 HB3 0.02 0.00 0.12 -0.04 2.02 2.12 1aiwA5 GLN 57 HG2 -0.16 -0.07 -0.00 -0.04 2.40 2.13 1aiwA5 GLN 57 HG3 -0.54 0.16 0.20 -0.04 2.39 2.17 1aiwA5 GLN 57 HE21 -0.13 -0.05 -0.05 -0.04 6.97 6.71 1aiwA5 GLN 57 HE22 -0.22 0.46 0.06 -0.04 7.69 7.95 1aiwA5 VAL 58 H -0.10 0.62 0.39 -0.55 8.24 8.59 1aiwA5 VAL 58 HA -0.00 0.16 0.80 -0.75 4.13 4.34 1aiwA5 VAL 58 HB -0.00 -0.01 -0.05 -0.04 2.12 2.01 1aiwA5 VAL 58 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 1aiwA5 VAL 58 HG23 0.03 -0.01 -0.31 -0.04 0.95 0.62 1aiwA5 GLY 59 H -0.15 0.35 0.34 -0.55 8.43 8.42 1aiwA5 GLY 59 HA2 -0.07 0.08 0.35 -0.51 4.01 3.87 1aiwA5 GLY 59 HA3 -0.07 0.11 0.47 -0.51 4.01 4.02 1aiwA5 SER 60 H -0.07 0.37 0.26 -0.55 8.46 8.47 1aiwA5 SER 60 HA -0.13 0.08 0.92 -0.75 4.49 4.60 1aiwA5 SER 60 HB2 -0.06 0.00 -0.02 -0.04 3.95 3.82 1aiwA5 SER 60 HB3 -0.08 0.08 0.07 -0.04 3.93 3.96 1aiwA5 CYS 61 H -0.08 0.59 0.25 -0.55 8.50 8.72 1aiwA5 CYS 61 HA -0.04 0.18 0.92 -0.75 4.58 4.88 1aiwA5 CYS 61 HB2 -0.06 0.03 -0.02 -0.04 2.97 2.88 1aiwA5 CYS 61 HB3 -0.04 0.03 -0.13 -0.04 2.97 2.79 1aiwA5 ASN 62 H -0.06 0.29 0.13 -0.55 8.53 8.35 1aiwA5 ASN 62 HA -0.04 0.16 0.41 -0.75 4.76 4.54 1aiwA5 ASN 62 HB2 -0.03 0.15 -0.04 -0.04 2.88 2.91 1aiwA5 ASN 62 HB3 -0.04 -0.06 -0.28 -0.04 2.79 2.37 1aiwA5 ASN 62 HD21 -0.04 0.03 0.03 -0.04 7.03 7.02 1aiwA5 ASN 62 HD22 -0.04 -0.11 0.09 -0.04 7.74 7.63