============================================================================= 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 2.776 8.537 -6.020 -99.200 -91.000 TRP 13 1.040 7.685 8.211 -1.235 -99.200 -91.000 TRP6 13 1.020 6.371 6.669 -2.503 -99.200 -91.000 TRP 18 1.040 18.462 12.596 5.724 -99.200 -91.000 TRP6 18 1.020 18.474 14.395 7.296 -99.200 -91.000 HIS 25 0.900 12.638 4.441 2.184 -99.200 -91.000 TYR 34 0.840 -1.525 6.558 -7.592 -99.200 -91.000 TYR 39 0.840 -3.554 0.762 -3.642 -99.200 -91.000 TRP 43 1.040 10.177 -5.443 -2.452 -99.200 -91.000 TRP6 43 1.020 8.581 -7.059 -3.191 -99.200 -91.000 TYR 44 0.840 13.840 1.379 -0.286 -99.200 -91.000 TRP 55 1.040 3.501 -0.141 -4.254 -99.200 -91.000 TRP6 55 1.020 3.565 1.079 -2.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiwA20 MET 1 HA -0.02 -0.02 0.16 -0.75 4.52 3.89 1aiwA20 MET 1 HB2 -0.02 -0.03 -0.04 -0.04 2.15 2.01 1aiwA20 MET 1 HB3 -0.02 -0.01 0.03 -0.04 2.03 2.00 1aiwA20 MET 1 HG2 -0.02 0.00 0.04 -0.04 2.63 2.62 1aiwA20 MET 1 HG3 -0.02 0.00 0.03 -0.04 2.56 2.53 1aiwA20 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 1aiwA20 GLY 2 H -0.03 0.29 0.07 -0.55 8.43 8.22 1aiwA20 GLY 2 HA2 -0.04 0.05 0.35 -0.51 4.01 3.86 1aiwA20 GLY 2 HA3 -0.04 0.06 0.39 -0.51 4.01 3.91 1aiwA20 ASP 3 H -0.05 0.23 0.08 -0.55 8.40 8.12 1aiwA20 ASP 3 HA -0.05 -0.12 0.37 -0.75 4.63 4.07 1aiwA20 ASP 3 HB2 -0.04 0.05 0.17 -0.04 2.71 2.84 1aiwA20 ASP 3 HB3 -0.05 0.07 -0.02 -0.04 2.70 2.65 1aiwA20 CYS 4 H -0.04 0.36 0.27 -0.55 8.50 8.54 1aiwA20 CYS 4 HA -0.03 -0.03 0.24 -0.75 4.58 4.01 1aiwA20 CYS 4 HB2 -0.02 -0.03 -0.02 -0.04 2.97 2.85 1aiwA20 CYS 4 HB3 -0.03 0.07 0.01 -0.04 2.97 2.97 1aiwA20 ALA 5 H -0.02 0.08 -0.06 -0.55 8.40 7.86 1aiwA20 ALA 5 HA -0.02 0.18 0.35 -0.75 4.34 4.09 1aiwA20 ALA 5 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.36 1aiwA20 ASN 6 H -0.02 -0.06 -0.38 -0.55 8.53 7.53 1aiwA20 ASN 6 HA -0.01 0.05 0.37 -0.75 4.76 4.41 1aiwA20 ASN 6 HB2 -0.01 -0.02 -0.10 -0.04 2.88 2.70 1aiwA20 ASN 6 HB3 -0.01 0.02 -0.02 -0.04 2.79 2.74 1aiwA20 ASN 6 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.99 1aiwA20 ASN 6 HD22 -0.02 -0.04 -0.06 -0.04 7.74 7.58 1aiwA20 ALA 7 H -0.01 0.26 -0.35 -0.55 8.40 7.75 1aiwA20 ALA 7 HA 0.00 0.12 0.68 -0.75 4.34 4.40 1aiwA20 ALA 7 HB3 0.01 -0.02 -0.06 -0.04 1.41 1.30 1aiwA20 ASN 8 H 0.01 0.07 0.07 -0.55 8.53 8.14 1aiwA20 ASN 8 HA -0.02 0.07 0.47 -0.75 4.76 4.52 1aiwA20 ASN 8 HB2 -0.02 0.27 0.07 -0.04 2.88 3.16 1aiwA20 ASN 8 HB3 0.00 -0.02 0.10 -0.04 2.79 2.83 1aiwA20 ASN 8 HD21 0.14 0.27 0.20 -0.04 7.03 7.59 1aiwA20 ASN 8 HD22 0.07 0.57 0.02 -0.04 7.74 8.36 1aiwA20 VAL 9 H -0.05 0.17 0.21 -0.55 8.24 8.02 1aiwA20 VAL 9 HA -0.00 0.04 0.77 -0.75 4.13 4.19 1aiwA20 VAL 9 HB -0.05 -0.02 0.03 -0.04 2.12 2.05 1aiwA20 VAL 9 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.81 1aiwA20 VAL 9 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.90 1aiwA20 TYR 10 H 0.04 0.74 0.28 -0.55 8.29 8.80 1aiwA20 TYR 10 HA -0.63 -0.07 0.30 -0.75 4.56 3.41 1aiwA20 TYR 10 HB2 -0.39 0.01 0.09 -0.04 3.06 2.72 1aiwA20 TYR 10 HB3 -0.09 -0.00 0.22 -0.04 2.98 3.07 1aiwA20 TYR 10 HD2 -0.44 0.01 -0.15 -0.04 7.15 6.53 1aiwA20 TYR 10 HE2 0.01 -0.01 -0.14 -0.04 6.85 6.66 1aiwA20 PRO 11 HA -1.70 -0.01 0.22 -0.51 4.44 2.44 1aiwA20 PRO 11 HB2 -0.83 0.04 0.16 -0.04 2.28 1.61 1aiwA20 PRO 11 HB3 -1.20 -0.00 0.05 -0.04 2.02 0.83 1aiwA20 PRO 11 HG2 -0.42 0.05 0.00 -0.04 2.03 1.62 1aiwA20 PRO 11 HG3 -0.46 0.01 0.06 -0.04 2.03 1.60 1aiwA20 PRO 11 HD2 -0.37 0.12 0.31 -0.04 3.68 3.70 1aiwA20 PRO 11 HD3 -0.63 0.07 0.10 -0.04 3.65 3.15 1aiwA20 ASN 12 H -0.40 0.75 0.06 -0.55 8.53 8.40 1aiwA20 ASN 12 HA -0.24 0.08 0.53 -0.75 4.76 4.39 1aiwA20 ASN 12 HB2 -0.13 -0.07 0.10 -0.04 2.88 2.73 1aiwA20 ASN 12 HB3 -0.09 0.00 0.12 -0.04 2.79 2.78 1aiwA20 ASN 12 HD21 -0.10 -0.05 0.03 -0.04 7.03 6.86 1aiwA20 ASN 12 HD22 -0.11 0.09 0.20 -0.04 7.74 7.87 1aiwA20 TRP 13 H -0.44 0.54 -0.13 -0.55 7.97 7.39 1aiwA20 TRP 13 HA 0.03 -0.02 0.22 -0.75 4.62 4.10 1aiwA20 TRP 13 HB2 -0.09 -0.02 -0.04 -0.04 3.23 3.05 1aiwA20 TRP 13 HB3 -0.07 -0.01 -0.14 -0.04 3.23 2.97 1aiwA20 TRP 13 HD1 -0.04 0.06 -0.62 -0.04 7.22 6.57 1aiwA20 TRP 13 HE1 -0.02 0.04 -0.09 -0.04 10.20 10.09 1aiwA20 TRP 13 HE3 0.22 0.02 -0.16 -0.04 7.59 7.62 1aiwA20 TRP 13 HZ2 0.13 0.12 -0.24 -0.04 7.44 7.42 1aiwA20 TRP 13 HZ3 0.50 0.03 -0.19 -0.04 7.13 7.42 1aiwA20 TRP 13 HH2 0.36 -0.06 -0.54 -0.04 7.19 6.91 1aiwA20 VAL 14 H 0.25 0.05 0.12 -0.55 8.24 8.11 1aiwA20 VAL 14 HA 0.05 0.12 0.52 -0.75 4.13 4.06 1aiwA20 VAL 14 HB 0.06 -0.12 0.24 -0.04 2.12 2.27 1aiwA20 VAL 14 HG13 0.03 -0.01 -0.01 -0.04 0.97 0.93 1aiwA20 VAL 14 HG23 0.11 -0.02 0.12 -0.04 0.95 1.12 1aiwA20 SER 15 H -0.11 0.42 0.24 -0.55 8.46 8.47 1aiwA20 SER 15 HA -0.12 0.17 0.85 -0.75 4.49 4.64 1aiwA20 SER 15 HB2 -0.87 0.07 -0.05 -0.04 3.95 3.06 1aiwA20 SER 15 HB3 -0.28 0.05 0.03 -0.04 3.93 3.69 1aiwA20 LYS 16 H -0.14 0.20 0.11 -0.55 8.42 8.03 1aiwA20 LYS 16 HA -0.09 0.08 0.77 -0.75 4.32 4.33 1aiwA20 LYS 16 HB2 -0.14 -0.05 -0.17 -0.04 1.87 1.47 1aiwA20 LYS 16 HB3 -0.25 -0.01 -0.11 -0.04 1.79 1.37 1aiwA20 LYS 16 HG2 -0.14 0.08 -0.45 -0.04 1.46 0.91 1aiwA20 LYS 16 HG3 -0.11 -0.06 -0.26 -0.04 1.46 0.98 1aiwA20 LYS 16 HD2 -0.16 -0.13 -0.04 -0.04 1.69 1.32 1aiwA20 LYS 16 HD3 -0.33 0.01 0.03 -0.04 1.68 1.34 1aiwA20 LYS 16 HE2 -0.10 0.01 -0.05 -0.04 2.99 2.81 1aiwA20 LYS 16 HE3 -0.14 -0.07 -0.04 -0.04 2.99 2.70 1aiwA20 ASP 17 H 0.05 0.29 0.10 -0.55 8.40 8.29 1aiwA20 ASP 17 HA 0.29 0.07 0.38 -0.75 4.63 4.62 1aiwA20 ASP 17 HB2 0.31 -0.02 0.11 -0.04 2.71 3.07 1aiwA20 ASP 17 HB3 0.35 0.01 -0.00 -0.04 2.70 3.01 1aiwA20 TRP 18 H -0.09 0.17 -0.17 -0.55 7.97 7.34 1aiwA20 TRP 18 HA 0.05 0.16 0.47 -0.75 4.62 4.55 1aiwA20 TRP 18 HB2 0.03 0.02 -0.02 -0.04 3.23 3.23 1aiwA20 TRP 18 HB3 0.04 0.15 -0.14 -0.04 3.23 3.24 1aiwA20 TRP 18 HD1 0.04 -0.01 -0.18 -0.04 7.22 7.03 1aiwA20 TRP 18 HE1 0.03 0.03 -0.02 -0.04 10.20 10.20 1aiwA20 TRP 18 HE3 0.02 0.07 -0.48 -0.04 7.59 7.16 1aiwA20 TRP 18 HZ2 0.02 0.02 -0.13 -0.04 7.44 7.31 1aiwA20 TRP 18 HZ3 0.02 0.11 -0.14 -0.04 7.13 7.07 1aiwA20 TRP 18 HH2 0.01 0.05 -0.14 -0.04 7.19 7.08 1aiwA20 ALA 19 H 0.28 0.20 0.06 -0.55 8.40 8.39 1aiwA20 ALA 19 HA -0.05 0.08 0.37 -0.75 4.34 3.99 1aiwA20 ALA 19 HB3 0.11 0.02 0.16 -0.04 1.41 1.65 1aiwA20 GLY 20 H -0.56 0.41 0.45 -0.55 8.43 8.19 1aiwA20 GLY 20 HA2 -0.35 0.02 0.33 -0.51 4.01 3.50 1aiwA20 GLY 20 HA3 -0.61 0.07 0.52 -0.51 4.01 3.48 1aiwA20 GLY 21 H -1.97 0.32 0.09 -0.55 8.43 6.33 1aiwA20 GLY 21 HA2 -0.72 0.08 0.49 -0.51 4.01 3.35 1aiwA20 GLY 21 HA3 -1.15 -0.06 0.36 -0.51 4.01 2.64 1aiwA20 GLN 22 H -0.11 0.04 0.17 -0.55 8.47 8.02 1aiwA20 GLN 22 HA -0.11 0.15 0.58 -0.75 4.36 4.22 1aiwA20 GLN 22 HB2 0.01 -0.06 0.13 -0.04 2.15 2.18 1aiwA20 GLN 22 HB3 -0.01 0.11 0.11 -0.04 2.02 2.19 1aiwA20 GLN 22 HG2 -0.04 0.05 0.06 -0.04 2.40 2.42 1aiwA20 GLN 22 HG3 -0.03 -0.07 0.08 -0.04 2.39 2.32 1aiwA20 GLN 22 HE21 0.00 -0.03 0.03 -0.04 6.97 6.94 1aiwA20 GLN 22 HE22 -0.01 0.05 0.05 -0.04 7.69 7.73 1aiwA20 PRO 23 HA 0.00 0.05 0.29 -0.51 4.44 4.28 1aiwA20 PRO 23 HB2 0.10 -0.01 0.09 -0.04 2.28 2.41 1aiwA20 PRO 23 HB3 0.12 0.22 -0.01 -0.04 2.02 2.31 1aiwA20 PRO 23 HG2 -0.05 -0.00 0.08 -0.04 2.03 2.02 1aiwA20 PRO 23 HG3 -0.03 0.10 0.02 -0.04 2.03 2.08 1aiwA20 PRO 23 HD2 -0.04 0.06 0.22 -0.04 3.68 3.88 1aiwA20 PRO 23 HD3 -0.07 0.15 0.22 -0.04 3.65 3.91 1aiwA20 THR 24 H -0.00 0.55 0.53 -0.55 8.28 8.81 1aiwA20 THR 24 HA 0.23 0.18 0.86 -0.75 4.39 4.90 1aiwA20 THR 24 HB 0.22 -0.02 -0.06 -0.04 4.32 4.42 1aiwA20 THR 24 HG23 0.13 0.01 0.08 -0.04 1.22 1.40 1aiwA20 HIS 25 H -0.26 0.44 0.24 -0.55 8.41 8.29 1aiwA20 HIS 25 HA -1.52 0.06 0.55 -0.75 4.63 2.97 1aiwA20 HIS 25 HB2 -1.05 0.04 -0.05 -0.04 3.26 2.16 1aiwA20 HIS 25 HB3 -0.58 0.21 -0.24 -0.04 3.20 2.55 1aiwA20 HIS 25 HD2 -0.52 0.02 -0.67 -0.04 6.97 5.74 1aiwA20 HIS 25 HE1 0.11 0.17 -0.32 -0.04 7.75 7.66 1aiwA20 ASN 26 H -0.48 0.82 0.44 -0.55 8.53 8.76 1aiwA20 ASN 26 HA -0.02 -0.02 0.93 -0.75 4.76 4.89 1aiwA20 ASN 26 HB2 0.12 0.03 0.15 -0.04 2.88 3.14 1aiwA20 ASN 26 HB3 -0.07 0.13 0.05 -0.04 2.79 2.87 1aiwA20 ASN 26 HD21 0.32 0.50 -0.35 -0.04 7.03 7.45 1aiwA20 ASN 26 HD22 0.35 0.37 -0.24 -0.04 7.74 8.17 1aiwA20 GLU 27 H -0.03 0.10 0.17 -0.55 8.60 8.31 1aiwA20 GLU 27 HA -0.07 0.14 0.67 -0.75 4.29 4.27 1aiwA20 GLU 27 HB2 0.06 -0.03 0.02 -0.04 2.09 2.10 1aiwA20 GLU 27 HB3 0.06 0.10 -0.01 -0.04 1.99 2.09 1aiwA20 GLU 27 HG2 0.14 -0.05 -0.02 -0.04 2.34 2.38 1aiwA20 GLU 27 HG3 0.12 -0.01 -0.14 -0.04 2.34 2.27 1aiwA20 ALA 28 H 0.05 0.01 -0.06 -0.55 8.40 7.85 1aiwA20 ALA 28 HA -0.02 0.07 -0.18 -0.75 4.34 3.46 1aiwA20 ALA 28 HB3 0.08 -0.00 0.03 -0.04 1.41 1.47 1aiwA20 GLY 29 H 0.01 0.72 0.27 -0.55 8.43 8.88 1aiwA20 GLY 29 HA2 0.04 -0.01 0.34 -0.51 4.01 3.87 1aiwA20 GLY 29 HA3 0.04 0.05 0.48 -0.51 4.01 4.07 1aiwA20 GLN 30 H 0.02 0.63 -0.23 -0.55 8.47 8.35 1aiwA20 GLN 30 HA 0.07 0.06 0.69 -0.75 4.36 4.43 1aiwA20 GLN 30 HB2 0.04 -0.03 0.27 -0.04 2.15 2.38 1aiwA20 GLN 30 HB3 0.08 0.01 0.15 -0.04 2.02 2.22 1aiwA20 GLN 30 HG2 0.04 0.06 -0.05 -0.04 2.40 2.40 1aiwA20 GLN 30 HG3 0.02 0.18 -0.20 -0.04 2.39 2.35 1aiwA20 GLN 30 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.89 1aiwA20 GLN 30 HE22 0.03 0.07 -0.05 -0.04 7.69 7.70 1aiwA20 SER 31 H 0.10 0.11 0.26 -0.55 8.46 8.39 1aiwA20 SER 31 HA 0.23 0.18 0.90 -0.75 4.49 5.04 1aiwA20 SER 31 HB2 0.08 -0.04 0.10 -0.04 3.95 4.05 1aiwA20 SER 31 HB3 0.09 0.00 0.13 -0.04 3.93 4.12 1aiwA20 ILE 32 H 0.17 0.69 0.43 -0.55 8.25 8.99 1aiwA20 ILE 32 HA 0.09 0.21 0.44 -0.75 4.18 4.16 1aiwA20 ILE 32 HB 0.30 0.10 -0.23 -0.04 1.89 2.01 1aiwA20 ILE 32 HG12 -0.01 0.04 -0.04 -0.04 1.49 1.44 1aiwA20 ILE 32 HG13 0.03 0.17 -0.21 -0.04 1.21 1.17 1aiwA20 ILE 32 HG23 -0.06 -0.03 -0.27 -0.04 0.93 0.52 1aiwA20 ILE 32 HD13 0.05 -0.07 -0.37 -0.04 0.88 0.45 1aiwA20 VAL 33 H 0.04 0.74 0.37 -0.55 8.24 8.84 1aiwA20 VAL 33 HA 0.12 0.21 0.93 -0.75 4.13 4.64 1aiwA20 VAL 33 HB 0.02 0.15 -0.12 -0.04 2.12 2.13 1aiwA20 VAL 33 HG13 0.01 -0.01 -0.46 -0.04 0.97 0.47 1aiwA20 VAL 33 HG23 -0.00 0.01 -0.18 -0.04 0.95 0.73 1aiwA20 TYR 34 H 0.16 0.14 0.01 -0.55 8.29 8.05 1aiwA20 TYR 34 HA -0.06 0.14 0.53 -0.75 4.56 4.41 1aiwA20 TYR 34 HB2 -0.33 0.07 -0.01 -0.04 3.06 2.75 1aiwA20 TYR 34 HB3 -0.39 -0.04 -0.02 -0.04 2.98 2.48 1aiwA20 TYR 34 HD2 -0.31 0.11 0.02 -0.04 7.15 6.93 1aiwA20 TYR 34 HE2 -0.19 0.02 -0.04 -0.04 6.85 6.60 1aiwA20 LYS 35 H 0.02 0.23 0.07 -0.55 8.42 8.19 1aiwA20 LYS 35 HA -0.31 0.16 0.90 -0.75 4.32 4.31 1aiwA20 LYS 35 HB2 -0.17 0.01 0.16 -0.04 1.87 1.84 1aiwA20 LYS 35 HB3 -0.18 0.05 0.07 -0.04 1.79 1.69 1aiwA20 LYS 35 HG2 -1.80 -0.04 -0.33 -0.04 1.46 -0.76 1aiwA20 LYS 35 HG3 -0.55 0.04 -0.04 -0.04 1.46 0.88 1aiwA20 LYS 35 HD2 -0.25 0.00 0.01 -0.04 1.69 1.41 1aiwA20 LYS 35 HD3 -0.38 0.01 0.07 -0.04 1.68 1.34 1aiwA20 LYS 35 HE2 -0.63 0.03 -0.04 -0.04 2.99 2.30 1aiwA20 LYS 35 HE3 -0.25 -0.00 -0.03 -0.04 2.99 2.67 1aiwA20 GLY 36 H -0.10 0.19 -0.00 -0.55 8.43 7.97 1aiwA20 GLY 36 HA2 -0.06 0.01 0.16 -0.51 4.01 3.61 1aiwA20 GLY 36 HA3 -0.06 0.25 0.25 -0.51 4.01 3.95 1aiwA20 ASN 37 H -0.02 0.13 -0.42 -0.55 8.53 7.68 1aiwA20 ASN 37 HA -0.17 -0.03 0.97 -0.75 4.76 4.77 1aiwA20 ASN 37 HB2 -0.65 -0.02 0.01 -0.04 2.88 2.18 1aiwA20 ASN 37 HB3 -0.49 0.22 0.20 -0.04 2.79 2.68 1aiwA20 ASN 37 HD21 -0.01 -0.02 -0.05 -0.04 7.03 6.91 1aiwA20 ASN 37 HD22 0.05 -0.02 -0.01 -0.04 7.74 7.72 1aiwA20 LEU 38 H -0.25 0.59 0.20 -0.55 8.37 8.37 1aiwA20 LEU 38 HA -0.09 0.13 0.64 -0.75 4.35 4.28 1aiwA20 LEU 38 HB2 -0.08 -0.00 -0.04 -0.04 1.64 1.48 1aiwA20 LEU 38 HB3 -0.12 -0.06 0.14 -0.04 1.64 1.55 1aiwA20 LEU 38 HG -0.01 0.07 -0.18 -0.04 1.64 1.48 1aiwA20 LEU 38 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.81 1aiwA20 LEU 38 HD23 -0.02 -0.03 -0.20 -0.04 0.89 0.61 1aiwA20 TYR 39 H 0.09 0.83 0.45 -0.55 8.29 9.11 1aiwA20 TYR 39 HA 0.06 0.09 0.96 -0.75 4.56 4.92 1aiwA20 TYR 39 HB2 -0.21 0.07 -0.04 -0.04 3.06 2.85 1aiwA20 TYR 39 HB3 0.04 -0.07 -0.09 -0.04 2.98 2.83 1aiwA20 TYR 39 HD2 -0.06 0.02 -0.17 -0.04 7.15 6.90 1aiwA20 TYR 39 HE2 -0.06 -0.12 -0.06 -0.04 6.85 6.57 1aiwA20 THR 40 H 0.33 0.68 0.32 -0.55 8.28 9.06 1aiwA20 THR 40 HA 0.34 0.22 0.79 -0.75 4.39 4.98 1aiwA20 THR 40 HB 0.13 0.02 -0.02 -0.04 4.32 4.41 1aiwA20 THR 40 HG23 0.08 0.05 -0.37 -0.04 1.22 0.95 1aiwA20 ALA 41 H 0.11 0.63 0.18 -0.55 8.40 8.77 1aiwA20 ALA 41 HA -0.56 0.24 0.79 -0.75 4.34 4.05 1aiwA20 ALA 41 HB3 -0.67 0.05 -0.05 -0.04 1.41 0.70 1aiwA20 ASN 42 H -0.62 0.58 0.24 -0.55 8.53 8.18 1aiwA20 ASN 42 HA 0.01 0.10 0.59 -0.75 4.76 4.70 1aiwA20 ASN 42 HB2 -0.82 -0.07 0.05 -0.04 2.88 1.99 1aiwA20 ASN 42 HB3 0.32 0.00 -0.02 -0.04 2.79 3.05 1aiwA20 ASN 42 HD21 0.06 0.02 -0.16 -0.04 7.03 6.90 1aiwA20 ASN 42 HD22 0.14 0.00 -0.06 -0.04 7.74 7.78 1aiwA20 TRP 43 H -0.51 0.14 -0.05 -0.55 7.97 6.99 1aiwA20 TRP 43 HA -0.06 0.07 0.51 -0.75 4.62 4.38 1aiwA20 TRP 43 HB2 -0.03 -0.05 0.22 -0.04 3.23 3.33 1aiwA20 TRP 43 HB3 -0.05 0.13 -0.01 -0.04 3.23 3.26 1aiwA20 TRP 43 HD1 -0.03 0.01 0.15 -0.04 7.22 7.31 1aiwA20 TRP 43 HE1 -0.07 0.02 0.00 -0.04 10.20 10.12 1aiwA20 TRP 43 HE3 -0.06 0.09 -0.30 -0.04 7.59 7.28 1aiwA20 TRP 43 HZ2 -0.04 0.02 -0.02 -0.04 7.44 7.35 1aiwA20 TRP 43 HZ3 -0.03 0.04 -0.04 -0.04 7.13 7.06 1aiwA20 TRP 43 HH2 -0.02 0.02 0.01 -0.04 7.19 7.15 1aiwA20 TYR 44 H 0.54 0.15 0.17 -0.55 8.29 8.60 1aiwA20 TYR 44 HA -0.12 0.24 0.73 -0.75 4.56 4.66 1aiwA20 TYR 44 HB2 -0.00 -0.03 0.11 -0.04 3.06 3.10 1aiwA20 TYR 44 HB3 0.08 -0.02 0.15 -0.04 2.98 3.15 1aiwA20 TYR 44 HD2 -0.18 -0.04 -0.19 -0.04 7.15 6.71 1aiwA20 TYR 44 HE2 -0.62 0.01 -0.13 -0.04 6.85 6.07 1aiwA20 THR 45 H -0.71 0.68 0.38 -0.55 8.28 8.08 1aiwA20 THR 45 HA -0.26 0.03 0.55 -0.75 4.39 3.95 1aiwA20 THR 45 HB -0.66 0.12 0.01 -0.04 4.32 3.74 1aiwA20 THR 45 HG23 -1.30 0.01 -0.27 -0.04 1.22 -0.37 1aiwA20 ALA 46 H -0.24 0.17 0.05 -0.55 8.40 7.83 1aiwA20 ALA 46 HA -1.94 0.08 0.66 -0.75 4.34 2.38 1aiwA20 ALA 46 HB3 -0.53 0.03 0.17 -0.04 1.41 1.04 1aiwA20 SER 47 H 0.21 0.23 0.03 -0.55 8.46 8.38 1aiwA20 SER 47 HA 0.39 0.20 0.69 -0.75 4.49 5.02 1aiwA20 SER 47 HB2 0.11 0.04 -0.11 -0.04 3.95 3.95 1aiwA20 SER 47 HB3 0.17 -0.01 -0.03 -0.04 3.93 4.01 1aiwA20 VAL 48 H 0.01 0.15 0.08 -0.55 8.24 7.93 1aiwA20 VAL 48 HA -1.12 0.10 0.28 -0.75 4.13 2.64 1aiwA20 VAL 48 HB -0.24 -0.08 0.10 -0.04 2.12 1.87 1aiwA20 VAL 48 HG13 -0.85 0.04 -0.06 -0.04 0.97 0.06 1aiwA20 VAL 48 HG23 -0.22 0.02 0.07 -0.04 0.95 0.78 1aiwA20 PRO 49 HA -2.86 0.05 0.33 -0.51 4.44 1.44 1aiwA20 PRO 49 HB2 -0.93 -0.05 -0.10 -0.04 2.28 1.16 1aiwA20 PRO 49 HB3 -1.52 0.04 -0.09 -0.04 2.02 0.40 1aiwA20 PRO 49 HG2 -0.55 0.08 -0.14 -0.04 2.03 1.38 1aiwA20 PRO 49 HG3 -1.33 0.09 -0.09 -0.04 2.03 0.65 1aiwA20 PRO 49 HD2 -1.40 0.07 0.10 -0.04 3.68 2.40 1aiwA20 PRO 49 HD3 -0.46 0.17 -0.13 -0.04 3.65 3.19 1aiwA20 GLY 50 H -0.70 0.12 -0.03 -0.55 8.43 7.27 1aiwA20 GLY 50 HA2 -0.09 0.02 0.20 -0.51 4.01 3.63 1aiwA20 GLY 50 HA3 -0.52 0.08 0.24 -0.51 4.01 3.30 1aiwA20 SER 51 H -0.31 0.47 -0.79 -0.55 8.46 7.28 1aiwA20 SER 51 HA -0.04 0.07 0.42 -0.75 4.49 4.18 1aiwA20 SER 51 HB2 -0.16 -0.00 -0.02 -0.04 3.95 3.73 1aiwA20 SER 51 HB3 -0.05 -0.03 -0.01 -0.04 3.93 3.80 1aiwA20 ASP 52 H -0.02 0.43 -0.12 -0.55 8.40 8.14 1aiwA20 ASP 52 HA 0.05 0.11 0.52 -0.75 4.63 4.56 1aiwA20 ASP 52 HB2 0.20 0.09 -0.03 -0.04 2.71 2.93 1aiwA20 ASP 52 HB3 0.11 -0.01 0.03 -0.04 2.70 2.78 1aiwA20 SER 53 H 0.20 0.32 0.09 -0.55 8.46 8.52 1aiwA20 SER 53 HA 0.06 0.14 0.38 -0.75 4.49 4.32 1aiwA20 SER 53 HB2 0.08 0.23 -0.12 -0.04 3.95 4.10 1aiwA20 SER 53 HB3 0.05 -0.03 -0.14 -0.04 3.93 3.77 1aiwA20 SER 54 H -0.30 0.22 0.11 -0.55 8.46 7.94 1aiwA20 SER 54 HA -1.70 0.04 0.27 -0.75 4.49 2.35 1aiwA20 SER 54 HB2 -1.71 0.03 -0.10 -0.04 3.95 2.14 1aiwA20 SER 54 HB3 -1.20 0.23 0.12 -0.04 3.93 3.04 1aiwA20 TRP 55 H -0.06 0.13 -0.32 -0.55 7.97 7.17 1aiwA20 TRP 55 HA -0.12 0.31 0.84 -0.75 4.62 4.90 1aiwA20 TRP 55 HB2 -0.11 0.03 -0.11 -0.04 3.23 2.99 1aiwA20 TRP 55 HB3 -0.04 -0.01 -0.10 -0.04 3.23 3.04 1aiwA20 TRP 55 HD1 -0.15 -0.10 -0.19 -0.04 7.22 6.73 1aiwA20 TRP 55 HE1 -0.10 0.15 -0.21 -0.04 10.20 10.01 1aiwA20 TRP 55 HE3 0.03 0.04 -0.48 -0.04 7.59 7.13 1aiwA20 TRP 55 HZ2 0.21 -0.02 -0.16 -0.04 7.44 7.42 1aiwA20 TRP 55 HZ3 0.09 0.10 -0.25 -0.04 7.13 7.04 1aiwA20 TRP 55 HH2 0.33 -0.01 -0.14 -0.04 7.19 7.33 1aiwA20 THR 56 H 0.33 0.67 0.24 -0.55 8.28 8.97 1aiwA20 THR 56 HA 0.15 0.07 0.72 -0.75 4.39 4.58 1aiwA20 THR 56 HB 0.10 0.08 0.01 -0.04 4.32 4.47 1aiwA20 THR 56 HG23 0.08 0.02 -0.12 -0.04 1.22 1.15 1aiwA20 GLN 57 H 0.15 0.15 0.12 -0.55 8.47 8.35 1aiwA20 GLN 57 HA -0.04 0.08 0.77 -0.75 4.36 4.42 1aiwA20 GLN 57 HB2 0.10 -0.03 0.09 -0.04 2.15 2.27 1aiwA20 GLN 57 HB3 0.00 0.00 0.09 -0.04 2.02 2.08 1aiwA20 GLN 57 HG2 -0.21 -0.09 -0.03 -0.04 2.40 2.03 1aiwA20 GLN 57 HG3 -0.73 0.07 0.03 -0.04 2.39 1.72 1aiwA20 GLN 57 HE21 -0.00 0.00 -0.04 -0.04 6.97 6.89 1aiwA20 GLN 57 HE22 0.08 -0.02 -0.03 -0.04 7.69 7.68 1aiwA20 VAL 58 H -0.10 0.59 0.35 -0.55 8.24 8.53 1aiwA20 VAL 58 HA -0.00 0.15 0.77 -0.75 4.13 4.30 1aiwA20 VAL 58 HB 0.00 -0.01 -0.02 -0.04 2.12 2.05 1aiwA20 VAL 58 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 1aiwA20 VAL 58 HG23 0.03 -0.01 -0.26 -0.04 0.95 0.67 1aiwA20 GLY 59 H -0.15 0.39 0.29 -0.55 8.43 8.42 1aiwA20 GLY 59 HA2 -0.06 0.09 0.42 -0.51 4.01 3.95 1aiwA20 GLY 59 HA3 -0.06 0.09 0.38 -0.51 4.01 3.90 1aiwA20 SER 60 H -0.06 0.25 0.21 -0.55 8.46 8.31 1aiwA20 SER 60 HA -0.13 0.08 0.96 -0.75 4.49 4.65 1aiwA20 SER 60 HB2 -0.07 0.00 0.01 -0.04 3.95 3.85 1aiwA20 SER 60 HB3 -0.05 0.02 0.09 -0.04 3.93 3.95 1aiwA20 CYS 61 H -0.07 0.58 0.48 -0.55 8.50 8.94 1aiwA20 CYS 61 HA -0.04 0.17 0.98 -0.75 4.58 4.93 1aiwA20 CYS 61 HB2 -0.05 0.08 0.03 -0.04 2.97 2.99 1aiwA20 CYS 61 HB3 -0.04 -0.02 0.02 -0.04 2.97 2.89 1aiwA20 ASN 62 H -0.05 0.67 0.29 -0.55 8.53 8.90 1aiwA20 ASN 62 HA -0.03 0.19 0.51 -0.75 4.76 4.68 1aiwA20 ASN 62 HB2 -0.04 -0.04 0.01 -0.04 2.88 2.76 1aiwA20 ASN 62 HB3 -0.04 0.01 -0.02 -0.04 2.79 2.70 1aiwA20 ASN 62 HD21 -0.03 0.12 -0.01 -0.04 7.03 7.07 1aiwA20 ASN 62 HD22 -0.04 0.14 0.01 -0.04 7.74 7.81