============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 13 0.900 6.153 -4.312 -4.134 -99.200 -91.000 TYR 14 0.840 6.482 -12.783 -4.542 -99.200 -91.000 HIS 18 0.900 0.596 -9.366 4.015 -99.200 -91.000 PHE 20 1.000 1.705 -5.650 1.909 -99.200 -91.000 PHE 24 1.000 -2.912 7.550 -8.660 -99.200 -91.000 PHE 25 1.000 -3.757 2.453 -2.637 -99.200 -91.000 PHE 30 1.000 -8.265 2.654 8.933 -99.200 -91.000 PHE 37 1.000 -7.478 11.399 7.919 -99.200 -91.000 TRP 39 1.040 -5.128 13.646 -0.427 -99.200 -91.000 TRP6 39 1.020 -4.363 13.732 -2.657 -99.200 -91.000 TYR 46 0.840 4.326 -0.327 -2.061 -99.200 -91.000 HIS 56 0.900 0.025 5.899 4.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuuA20 GLY 1 HA2 0.00 -0.03 0.15 -0.51 4.01 3.62 2yuuA20 GLY 1 HA3 0.00 -0.05 0.17 -0.51 4.01 3.61 2yuuA20 SER 2 H 0.00 0.19 0.10 -0.55 8.46 8.21 2yuuA20 SER 2 HA 0.00 0.09 0.59 -0.75 4.49 4.41 2yuuA20 SER 2 HB2 0.00 -0.06 -0.06 -0.04 3.95 3.79 2yuuA20 SER 2 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.87 2yuuA20 SER 3 H 0.00 0.27 0.20 -0.55 8.46 8.38 2yuuA20 SER 3 HA 0.00 0.14 0.71 -0.75 4.49 4.60 2yuuA20 SER 3 HB2 0.00 -0.02 -0.05 -0.04 3.95 3.85 2yuuA20 SER 3 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 2yuuA20 GLY 4 H 0.00 0.26 0.21 -0.55 8.43 8.36 2yuuA20 GLY 4 HA2 0.00 0.11 0.48 -0.51 4.01 4.09 2yuuA20 GLY 4 HA3 0.00 0.06 0.33 -0.51 4.01 3.89 2yuuA20 SER 5 H 0.00 0.25 0.18 -0.55 8.46 8.35 2yuuA20 SER 5 HA 0.00 0.16 0.83 -0.75 4.49 4.73 2yuuA20 SER 5 HB2 0.00 0.01 -0.03 -0.04 3.95 3.89 2yuuA20 SER 5 HB3 0.00 0.07 -0.12 -0.04 3.93 3.85 2yuuA20 SER 6 H 0.00 0.21 0.07 -0.55 8.46 8.20 2yuuA20 SER 6 HA -0.00 0.19 0.98 -0.75 4.49 4.90 2yuuA20 SER 6 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 2yuuA20 SER 6 HB3 0.00 0.03 0.00 -0.04 3.93 3.93 2yuuA20 GLY 7 H 0.00 0.20 0.06 -0.55 8.43 8.15 2yuuA20 GLY 7 HA2 0.01 0.12 0.74 -0.51 4.01 4.37 2yuuA20 GLY 7 HA3 0.00 0.02 0.29 -0.51 4.01 3.81 2yuuA20 LYS 8 H 0.01 0.27 0.20 -0.55 8.42 8.34 2yuuA20 LYS 8 HA 0.00 0.10 0.63 -0.75 4.32 4.30 2yuuA20 LYS 8 HB2 0.00 0.02 -0.00 -0.04 1.87 1.85 2yuuA20 LYS 8 HB3 -0.00 0.08 -0.25 -0.04 1.79 1.58 2yuuA20 LYS 8 HG2 0.01 -0.03 -0.00 -0.04 1.46 1.40 2yuuA20 LYS 8 HG3 0.01 0.01 -0.26 -0.04 1.46 1.19 2yuuA20 LYS 8 HD2 -0.00 -0.01 -0.09 -0.04 1.69 1.55 2yuuA20 LYS 8 HD3 0.00 0.03 -0.15 -0.04 1.68 1.52 2yuuA20 LYS 8 HE2 0.02 0.01 -0.07 -0.04 2.99 2.90 2yuuA20 LYS 8 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 2yuuA20 GLN 9 H 0.01 0.15 0.12 -0.55 8.47 8.20 2yuuA20 GLN 9 HA 0.01 0.09 0.67 -0.75 4.36 4.38 2yuuA20 GLN 9 HB2 0.01 -0.02 0.20 -0.04 2.15 2.29 2yuuA20 GLN 9 HB3 0.01 0.04 0.02 -0.04 2.02 2.04 2yuuA20 GLN 9 HG2 0.01 0.03 0.02 -0.04 2.40 2.42 2yuuA20 GLN 9 HG3 0.00 -0.02 0.02 -0.04 2.39 2.35 2yuuA20 GLN 9 HE21 0.00 0.00 -0.00 -0.04 6.97 6.93 2yuuA20 GLN 9 HE22 0.00 0.00 0.00 -0.04 7.69 7.66 2yuuA20 ALA 10 H 0.02 0.26 0.29 -0.55 8.40 8.42 2yuuA20 ALA 10 HA 0.04 0.13 0.67 -0.75 4.34 4.42 2yuuA20 ALA 10 HB3 0.04 0.02 -0.01 -0.04 1.41 1.42 2yuuA20 LYS 11 H 0.06 0.21 0.23 -0.55 8.42 8.36 2yuuA20 LYS 11 HA -0.03 0.17 0.81 -0.75 4.32 4.51 2yuuA20 LYS 11 HB2 -0.14 0.04 0.05 -0.04 1.87 1.79 2yuuA20 LYS 11 HB3 -0.04 0.06 -0.15 -0.04 1.79 1.61 2yuuA20 LYS 11 HG2 0.05 -0.09 0.08 -0.04 1.46 1.46 2yuuA20 LYS 11 HG3 -0.34 0.02 -0.22 -0.04 1.46 0.88 2yuuA20 LYS 11 HD2 -0.14 0.02 -0.06 -0.04 1.69 1.47 2yuuA20 LYS 11 HD3 -0.03 0.03 -0.09 -0.04 1.68 1.55 2yuuA20 LYS 11 HE2 0.11 -0.03 -0.02 -0.04 2.99 3.01 2yuuA20 LYS 11 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 2yuuA20 ILE 12 H -0.14 0.19 0.15 -0.55 8.25 7.89 2yuuA20 ILE 12 HA 0.03 0.20 0.82 -0.75 4.18 4.48 2yuuA20 ILE 12 HB -0.40 0.00 0.07 -0.04 1.89 1.53 2yuuA20 ILE 12 HG12 0.00 0.05 -0.13 -0.04 1.49 1.38 2yuuA20 ILE 12 HG13 -0.03 -0.05 -0.08 -0.04 1.21 1.02 2yuuA20 ILE 12 HG23 -0.12 0.03 -0.20 -0.04 0.93 0.60 2yuuA20 ILE 12 HD13 0.06 0.01 -0.03 -0.04 0.88 0.88 2yuuA20 HIS 13 H 0.18 0.49 0.01 -0.55 8.41 8.54 2yuuA20 HIS 13 HA -0.22 0.15 0.77 -0.75 4.63 4.57 2yuuA20 HIS 13 HB2 -0.03 -0.08 0.19 -0.04 3.26 3.30 2yuuA20 HIS 13 HB3 -0.09 -0.01 0.01 -0.04 3.20 3.07 2yuuA20 HIS 13 HD2 -0.24 -0.01 -0.04 -0.04 6.97 6.63 2yuuA20 HIS 13 HE1 0.04 -0.04 0.03 -0.04 7.75 7.73 2yuuA20 TYR 14 H -0.24 0.27 0.05 -0.55 8.29 7.82 2yuuA20 TYR 14 HA 0.02 0.46 0.53 -0.75 4.56 4.81 2yuuA20 TYR 14 HB2 0.01 -0.00 0.18 -0.04 3.06 3.20 2yuuA20 TYR 14 HB3 0.00 -0.01 0.15 -0.04 2.98 3.08 2yuuA20 TYR 14 HD2 -0.01 0.07 -0.01 -0.04 7.15 7.17 2yuuA20 TYR 14 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.77 2yuuA20 ILE 15 H 0.16 0.56 -0.49 -0.55 8.25 7.93 2yuuA20 ILE 15 HA 0.13 0.15 0.63 -0.75 4.18 4.33 2yuuA20 ILE 15 HB 0.29 -0.03 -0.00 -0.04 1.89 2.11 2yuuA20 ILE 15 HG12 0.08 0.07 -0.09 -0.04 1.49 1.51 2yuuA20 ILE 15 HG13 0.10 0.04 -0.08 -0.04 1.21 1.23 2yuuA20 ILE 15 HG23 0.18 0.02 -0.24 -0.04 0.93 0.85 2yuuA20 ILE 15 HD13 0.11 -0.03 -0.15 -0.04 0.88 0.76 2yuuA20 LYS 16 H 0.11 0.22 0.14 -0.55 8.42 8.34 2yuuA20 LYS 16 HA 0.10 0.09 0.30 -0.75 4.32 4.06 2yuuA20 LYS 16 HB2 0.30 -0.03 -0.29 -0.04 1.87 1.80 2yuuA20 LYS 16 HB3 0.19 0.22 0.16 -0.04 1.79 2.32 2yuuA20 LYS 16 HG2 0.12 -0.13 -0.10 -0.04 1.46 1.30 2yuuA20 LYS 16 HG3 0.12 -0.02 -0.25 -0.04 1.46 1.27 2yuuA20 LYS 16 HD2 0.08 0.26 -0.11 -0.04 1.69 1.88 2yuuA20 LYS 16 HD3 0.08 -0.09 0.04 -0.04 1.68 1.66 2yuuA20 LYS 16 HE2 0.06 -0.12 -0.01 -0.04 2.99 2.87 2yuuA20 LYS 16 HE3 0.05 0.31 -0.06 -0.04 2.99 3.24 2yuuA20 ASN 17 H 0.10 0.09 -0.90 -0.55 8.53 7.26 2yuuA20 ASN 17 HA 0.02 0.04 0.15 -0.75 4.76 4.22 2yuuA20 ASN 17 HB2 -0.00 -0.03 -0.36 -0.04 2.88 2.45 2yuuA20 ASN 17 HB3 -0.08 -0.01 0.37 -0.04 2.79 3.03 2yuuA20 ASN 17 HD21 -0.04 0.03 0.00 -0.04 7.03 6.98 2yuuA20 ASN 17 HD22 -0.05 -0.04 -0.02 -0.04 7.74 7.59 2yuuA20 HIS 18 H 0.10 0.35 -0.22 -0.55 8.41 8.09 2yuuA20 HIS 18 HA -0.19 0.14 0.82 -0.75 4.63 4.65 2yuuA20 HIS 18 HB2 -0.44 0.34 0.07 -0.04 3.26 3.19 2yuuA20 HIS 18 HB3 -1.30 -0.34 0.15 -0.04 3.20 1.67 2yuuA20 HIS 18 HD2 0.00 0.21 -0.31 -0.04 6.97 6.83 2yuuA20 HIS 18 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.62 2yuuA20 GLU 19 H -0.27 0.01 0.09 -0.55 8.60 7.89 2yuuA20 GLU 19 HA -0.01 0.30 0.69 -0.75 4.29 4.52 2yuuA20 GLU 19 HB2 -0.03 -0.19 0.05 -0.04 2.09 1.89 2yuuA20 GLU 19 HB3 0.02 0.05 0.14 -0.04 1.99 2.15 2yuuA20 GLU 19 HG2 0.03 0.06 -0.11 -0.04 2.34 2.28 2yuuA20 GLU 19 HG3 0.13 0.10 -0.15 -0.04 2.34 2.37 2yuuA20 PHE 20 H -0.40 0.19 -0.04 -0.55 8.34 7.54 2yuuA20 PHE 20 HA 0.01 -0.07 0.07 -0.75 4.62 3.87 2yuuA20 PHE 20 HB2 -0.28 0.06 0.14 -0.04 3.15 3.02 2yuuA20 PHE 20 HB3 -0.26 -0.01 -0.09 -0.04 3.06 2.66 2yuuA20 PHE 20 HD2 -0.05 -0.02 -0.07 -0.04 7.28 7.10 2yuuA20 PHE 20 HE2 -0.18 0.10 -0.05 -0.04 7.38 7.21 2yuuA20 PHE 20 HZ -0.67 0.05 -0.09 -0.04 7.32 6.56 2yuuA20 ILE 21 H 0.16 0.47 0.30 -0.55 8.25 8.63 2yuuA20 ILE 21 HA 0.14 0.21 1.08 -0.75 4.18 4.86 2yuuA20 ILE 21 HB 0.08 -0.01 0.26 -0.04 1.89 2.18 2yuuA20 ILE 21 HG12 0.06 0.04 -0.04 -0.04 1.49 1.51 2yuuA20 ILE 21 HG13 0.05 0.22 0.00 -0.04 1.21 1.44 2yuuA20 ILE 21 HG23 0.07 0.02 -0.14 -0.04 0.93 0.84 2yuuA20 ILE 21 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.86 2yuuA20 ALA 22 H 0.20 0.22 0.23 -0.55 8.40 8.49 2yuuA20 ALA 22 HA 0.24 0.10 0.46 -0.75 4.34 4.39 2yuuA20 ALA 22 HB3 0.18 0.01 0.13 -0.04 1.41 1.70 2yuuA20 THR 23 H -0.07 0.28 0.20 -0.55 8.28 8.14 2yuuA20 THR 23 HA -0.09 0.16 0.71 -0.75 4.39 4.42 2yuuA20 THR 23 HB -0.08 0.17 -0.19 -0.04 4.32 4.19 2yuuA20 THR 23 HG23 -0.77 -0.04 -0.26 -0.04 1.22 0.11 2yuuA20 PHE 24 H -0.09 0.21 0.11 -0.55 8.34 8.02 2yuuA20 PHE 24 HA -0.25 0.10 0.86 -0.75 4.62 4.57 2yuuA20 PHE 24 HB2 -0.10 0.02 0.05 -0.04 3.15 3.08 2yuuA20 PHE 24 HB3 -0.10 0.00 0.14 -0.04 3.06 3.06 2yuuA20 PHE 24 HD2 -0.03 -0.07 -0.11 -0.04 7.28 7.04 2yuuA20 PHE 24 HE2 0.04 0.04 -0.05 -0.04 7.38 7.36 2yuuA20 PHE 24 HZ 0.09 0.04 -0.04 -0.04 7.32 7.37 2yuuA20 PHE 25 H -0.46 0.18 0.09 -0.55 8.34 7.60 2yuuA20 PHE 25 HA -0.02 0.14 0.83 -0.75 4.62 4.81 2yuuA20 PHE 25 HB2 -0.12 0.08 0.26 -0.04 3.15 3.32 2yuuA20 PHE 25 HB3 -0.05 0.10 0.19 -0.04 3.06 3.26 2yuuA20 PHE 25 HD2 -0.10 0.02 0.01 -0.04 7.28 7.17 2yuuA20 PHE 25 HE2 -0.08 -0.14 -0.12 -0.04 7.38 7.00 2yuuA20 PHE 25 HZ -0.02 -0.08 -0.65 -0.04 7.32 6.54 2yuuA20 GLY 26 H 0.13 0.30 -0.04 -0.55 8.43 8.27 2yuuA20 GLY 26 HA2 0.12 0.04 0.28 -0.51 4.01 3.94 2yuuA20 GLY 26 HA3 0.11 0.02 0.29 -0.51 4.01 3.92 2yuuA20 GLN 27 H 0.06 -0.07 -0.65 -0.55 8.47 7.26 2yuuA20 GLN 27 HA -0.15 0.24 0.90 -0.75 4.36 4.60 2yuuA20 GLN 27 HB2 -0.04 0.06 -0.02 -0.04 2.15 2.11 2yuuA20 GLN 27 HB3 -0.02 -0.03 -0.12 -0.04 2.02 1.81 2yuuA20 GLN 27 HG2 0.04 -0.05 -0.39 -0.04 2.40 1.97 2yuuA20 GLN 27 HG3 0.03 0.03 -0.16 -0.04 2.39 2.24 2yuuA20 GLN 27 HE21 0.10 -0.01 -0.06 -0.04 6.97 6.96 2yuuA20 GLN 27 HE22 0.12 0.01 -0.01 -0.04 7.69 7.77 2yuuA20 PRO 28 HA 0.14 0.39 0.22 -0.51 4.44 4.69 2yuuA20 PRO 28 HB2 0.19 -0.05 0.05 -0.04 2.28 2.44 2yuuA20 PRO 28 HB3 0.22 0.03 -0.11 -0.04 2.02 2.13 2yuuA20 PRO 28 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 2yuuA20 PRO 28 HG3 -0.11 0.04 0.05 -0.04 2.03 1.97 2yuuA20 PRO 28 HD2 -0.10 0.06 0.13 -0.04 3.68 3.73 2yuuA20 PRO 28 HD3 -0.31 0.18 0.15 -0.04 3.65 3.63 2yuuA20 THR 29 H -0.02 0.44 0.34 -0.55 8.28 8.49 2yuuA20 THR 29 HA 0.05 0.08 0.34 -0.75 4.39 4.11 2yuuA20 THR 29 HB -0.31 -0.06 -0.03 -0.04 4.32 3.87 2yuuA20 THR 29 HG23 -0.02 0.04 0.04 -0.04 1.22 1.24 2yuuA20 PHE 30 H 0.13 0.15 0.11 -0.55 8.34 8.18 2yuuA20 PHE 30 HA -0.03 0.07 0.68 -0.75 4.62 4.58 2yuuA20 PHE 30 HB2 0.01 0.02 0.03 -0.04 3.15 3.17 2yuuA20 PHE 30 HB3 -0.02 -0.02 0.17 -0.04 3.06 3.16 2yuuA20 PHE 30 HD2 -0.03 -0.07 -0.06 -0.04 7.28 7.07 2yuuA20 PHE 30 HE2 -0.04 0.01 -0.00 -0.04 7.38 7.31 2yuuA20 PHE 30 HZ -0.03 -0.01 0.01 -0.04 7.32 7.24 2yuuA20 CYS 31 H -0.36 0.15 0.03 -0.55 8.50 7.77 2yuuA20 CYS 31 HA -0.33 0.39 0.49 -0.75 4.58 4.37 2yuuA20 CYS 31 HB2 -0.21 0.18 0.13 -0.04 2.97 3.03 2yuuA20 CYS 31 HB3 -0.24 -0.27 0.17 -0.04 2.97 2.58 2yuuA20 SER 32 H -0.22 0.05 0.27 -0.55 8.46 8.01 2yuuA20 SER 32 HA -0.23 0.31 0.84 -0.75 4.49 4.65 2yuuA20 SER 32 HB2 -0.04 0.09 0.04 -0.04 3.95 4.00 2yuuA20 SER 32 HB3 -0.07 -0.11 0.07 -0.04 3.93 3.78 2yuuA20 VAL 33 H -0.13 -0.08 0.14 -0.55 8.24 7.62 2yuuA20 VAL 33 HA -0.06 0.17 0.42 -0.75 4.13 3.91 2yuuA20 VAL 33 HB -0.08 -0.27 0.23 -0.04 2.12 1.95 2yuuA20 VAL 33 HG13 -0.06 0.06 -0.12 -0.04 0.97 0.80 2yuuA20 VAL 33 HG23 -0.09 0.05 0.03 -0.04 0.95 0.90 2yuuA20 CYS 34 H -0.10 -0.11 0.05 -0.55 8.50 7.79 2yuuA20 CYS 34 HA -0.10 0.26 0.58 -0.75 4.58 4.57 2yuuA20 CYS 34 HB2 -0.15 0.11 -0.00 -0.04 2.97 2.89 2yuuA20 CYS 34 HB3 -0.13 -0.04 0.05 -0.04 2.97 2.80 2yuuA20 LYS 35 H -0.23 -0.25 -0.37 -0.55 8.42 7.01 2yuuA20 LYS 35 HA -0.79 0.17 0.10 -0.75 4.32 3.05 2yuuA20 LYS 35 HB2 -0.09 0.26 -0.05 -0.04 1.87 1.94 2yuuA20 LYS 35 HB3 -0.04 -0.04 0.12 -0.04 1.79 1.79 2yuuA20 LYS 35 HG2 -0.47 0.13 -0.02 -0.04 1.46 1.06 2yuuA20 LYS 35 HG3 -0.24 -0.07 -0.68 -0.04 1.46 0.43 2yuuA20 LYS 35 HD2 0.14 -0.06 -0.06 -0.04 1.69 1.67 2yuuA20 LYS 35 HD3 0.10 -0.03 -0.02 -0.04 1.68 1.68 2yuuA20 LYS 35 HE2 -0.05 0.01 -0.36 -0.04 2.99 2.54 2yuuA20 LYS 35 HE3 0.01 -0.09 -0.05 -0.04 2.99 2.81 2yuuA20 ASP 36 H -0.14 -0.06 -0.04 -0.55 8.40 7.62 2yuuA20 ASP 36 HA -0.39 0.25 0.88 -0.75 4.63 4.63 2yuuA20 ASP 36 HB2 -0.19 0.13 -0.19 -0.04 2.71 2.43 2yuuA20 ASP 36 HB3 -0.16 -0.14 -0.08 -0.04 2.70 2.27 2yuuA20 PHE 37 H -1.01 0.17 0.09 -0.55 8.34 7.04 2yuuA20 PHE 37 HA 0.10 0.14 0.28 -0.75 4.62 4.39 2yuuA20 PHE 37 HB2 0.12 -0.00 0.17 -0.04 3.15 3.40 2yuuA20 PHE 37 HB3 0.14 0.07 0.05 -0.04 3.06 3.28 2yuuA20 PHE 37 HD2 0.08 0.03 0.05 -0.04 7.28 7.40 2yuuA20 PHE 37 HE2 0.05 0.01 0.03 -0.04 7.38 7.43 2yuuA20 PHE 37 HZ 0.05 0.01 0.03 -0.04 7.32 7.37 2yuuA20 VAL 38 H 0.08 0.58 0.15 -0.55 8.24 8.51 2yuuA20 VAL 38 HA 0.04 -0.02 0.50 -0.75 4.13 3.90 2yuuA20 VAL 38 HB -0.22 -0.06 0.24 -0.04 2.12 2.04 2yuuA20 VAL 38 HG13 -0.53 -0.03 -0.05 -0.04 0.97 0.32 2yuuA20 VAL 38 HG23 -0.41 0.04 -0.14 -0.04 0.95 0.41 2yuuA20 TRP 39 H 0.23 0.60 0.25 -0.55 7.97 8.50 2yuuA20 TRP 39 HA -0.02 0.10 0.53 -0.75 4.62 4.47 2yuuA20 TRP 39 HB2 0.01 0.11 -0.12 -0.04 3.23 3.18 2yuuA20 TRP 39 HB3 0.05 -0.04 -0.19 -0.04 3.23 3.00 2yuuA20 TRP 39 HD1 -0.01 -0.03 -0.07 -0.04 7.22 7.07 2yuuA20 TRP 39 HE1 -0.01 -0.02 -0.06 -0.04 10.20 10.07 2yuuA20 TRP 39 HE3 -0.04 0.04 0.00 -0.04 7.59 7.55 2yuuA20 TRP 39 HZ2 0.01 -0.02 -0.03 -0.04 7.44 7.36 2yuuA20 TRP 39 HZ3 0.00 0.02 -0.04 -0.04 7.13 7.08 2yuuA20 TRP 39 HH2 0.03 -0.01 -0.02 -0.04 7.19 7.15 2yuuA20 GLY 40 H -0.43 0.27 -0.05 -0.55 8.43 7.67 2yuuA20 GLY 40 HA2 -1.31 0.04 0.31 -0.51 4.01 2.54 2yuuA20 GLY 40 HA3 -0.56 0.16 0.83 -0.51 4.01 3.93 2yuuA20 LEU 41 H -0.17 0.08 -0.12 -0.55 8.37 7.62 2yuuA20 LEU 41 HA -0.12 -0.05 0.35 -0.75 4.35 3.77 2yuuA20 LEU 41 HB2 -0.04 -0.05 0.05 -0.04 1.64 1.57 2yuuA20 LEU 41 HB3 -0.06 0.11 -0.08 -0.04 1.64 1.58 2yuuA20 LEU 41 HG -0.01 -0.10 0.00 -0.04 1.64 1.49 2yuuA20 LEU 41 HD13 -0.06 -0.00 0.03 -0.04 0.93 0.86 2yuuA20 LEU 41 HD23 -0.07 0.00 0.01 -0.04 0.89 0.79 2yuuA20 ASN 42 H -0.08 0.02 0.20 -0.55 8.53 8.12 2yuuA20 ASN 42 HA -0.04 0.10 0.41 -0.75 4.76 4.49 2yuuA20 ASN 42 HB2 -0.02 -0.12 0.16 -0.04 2.88 2.86 2yuuA20 ASN 42 HB3 -0.00 0.02 0.07 -0.04 2.79 2.84 2yuuA20 ASN 42 HD21 -0.03 -0.03 0.07 -0.04 7.03 7.01 2yuuA20 ASN 42 HD22 -0.04 0.02 0.05 -0.04 7.74 7.74 2yuuA20 LYS 43 H -0.02 -0.06 -0.08 -0.55 8.42 7.70 2yuuA20 LYS 43 HA 0.03 0.06 0.44 -0.75 4.32 4.09 2yuuA20 LYS 43 HB2 -0.04 -0.06 0.04 -0.04 1.87 1.77 2yuuA20 LYS 43 HB3 -0.03 0.04 0.11 -0.04 1.79 1.87 2yuuA20 LYS 43 HG2 0.01 0.03 0.04 -0.04 1.46 1.51 2yuuA20 LYS 43 HG3 -0.00 -0.07 0.05 -0.04 1.46 1.40 2yuuA20 LYS 43 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.63 2yuuA20 LYS 43 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2yuuA20 LYS 43 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2yuuA20 LYS 43 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 2yuuA20 GLN 44 H 0.00 0.03 0.16 -0.55 8.47 8.11 2yuuA20 GLN 44 HA -0.11 0.15 0.55 -0.75 4.36 4.19 2yuuA20 GLN 44 HB2 -0.13 0.25 0.23 -0.04 2.15 2.46 2yuuA20 GLN 44 HB3 0.06 -0.02 0.09 -0.04 2.02 2.11 2yuuA20 GLN 44 HG2 0.02 -0.08 0.09 -0.04 2.40 2.39 2yuuA20 GLN 44 HG3 -0.10 0.10 -0.10 -0.04 2.39 2.25 2yuuA20 GLN 44 HE21 0.06 -0.02 -0.03 -0.04 6.97 6.95 2yuuA20 GLN 44 HE22 0.06 0.05 -0.15 -0.04 7.69 7.62 2yuuA20 GLY 45 H 0.10 0.15 0.20 -0.55 8.43 8.33 2yuuA20 GLY 45 HA2 -0.31 -0.01 0.83 -0.51 4.01 4.02 2yuuA20 GLY 45 HA3 0.04 0.05 0.48 -0.51 4.01 4.08 2yuuA20 TYR 46 H 0.01 0.58 0.29 -0.55 8.29 8.62 2yuuA20 TYR 46 HA 0.07 0.19 0.72 -0.75 4.56 4.79 2yuuA20 TYR 46 HB2 -0.25 -0.05 -0.13 -0.04 3.06 2.58 2yuuA20 TYR 46 HB3 -0.13 -0.06 -0.14 -0.04 2.98 2.61 2yuuA20 TYR 46 HD2 -0.18 -0.04 -0.17 -0.04 7.15 6.71 2yuuA20 TYR 46 HE2 -0.07 0.07 0.02 -0.04 6.85 6.83 2yuuA20 LYS 47 H 0.31 0.40 0.03 -0.55 8.42 8.60 2yuuA20 LYS 47 HA 0.27 0.20 0.62 -0.75 4.32 4.65 2yuuA20 LYS 47 HB2 0.61 0.03 -0.23 -0.04 1.87 2.23 2yuuA20 LYS 47 HB3 0.26 0.11 -0.04 -0.04 1.79 2.07 2yuuA20 LYS 47 HG2 0.17 0.03 -0.41 -0.04 1.46 1.21 2yuuA20 LYS 47 HG3 0.20 -0.11 -0.32 -0.04 1.46 1.19 2yuuA20 LYS 47 HD2 0.38 -0.02 -0.13 -0.04 1.69 1.88 2yuuA20 LYS 47 HD3 0.26 0.03 -0.14 -0.04 1.68 1.79 2yuuA20 LYS 47 HE2 0.12 0.03 -0.13 -0.04 2.99 2.97 2yuuA20 LYS 47 HE3 0.13 0.01 -0.14 -0.04 2.99 2.95 2yuuA20 CYS 48 H 0.30 0.34 0.01 -0.55 8.50 8.60 2yuuA20 CYS 48 HA 0.08 0.15 0.37 -0.75 4.58 4.43 2yuuA20 CYS 48 HB2 -0.01 0.19 0.14 -0.04 2.97 3.25 2yuuA20 CYS 48 HB3 0.11 -0.24 0.24 -0.04 2.97 3.03 2yuuA20 ARG 49 H 0.06 0.37 0.21 -0.55 8.46 8.54 2yuuA20 ARG 49 HA 0.06 0.14 0.42 -0.75 4.34 4.21 2yuuA20 ARG 49 HB2 0.04 0.06 0.19 -0.04 1.90 2.14 2yuuA20 ARG 49 HB3 0.05 0.06 0.13 -0.04 1.80 1.99 2yuuA20 ARG 49 HG2 0.05 0.10 0.16 -0.04 1.67 1.94 2yuuA20 ARG 49 HG3 0.03 -0.07 -0.04 -0.04 1.67 1.55 2yuuA20 ARG 49 HD2 0.04 0.02 0.03 -0.04 3.22 3.27 2yuuA20 ARG 49 HD3 0.04 -0.00 0.00 -0.04 3.22 3.22 2yuuA20 GLN 50 H 0.03 -0.27 -0.88 -0.55 8.47 6.80 2yuuA20 GLN 50 HA 0.01 0.33 0.92 -0.75 4.36 4.88 2yuuA20 GLN 50 HB2 -0.03 -0.28 0.10 -0.04 2.15 1.90 2yuuA20 GLN 50 HB3 -0.02 0.25 0.07 -0.04 2.02 2.28 2yuuA20 GLN 50 HG2 0.00 -0.13 -0.25 -0.04 2.40 1.98 2yuuA20 GLN 50 HG3 -0.03 -0.02 -0.07 -0.04 2.39 2.23 2yuuA20 GLN 50 HE21 -0.00 -0.07 -0.05 -0.04 6.97 6.81 2yuuA20 GLN 50 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 2yuuA20 CYS 51 H 0.03 -0.08 0.09 -0.55 8.50 7.99 2yuuA20 CYS 51 HA 0.03 0.29 0.77 -0.75 4.58 4.92 2yuuA20 CYS 51 HB2 0.07 0.13 0.12 -0.04 2.97 3.25 2yuuA20 CYS 51 HB3 0.03 -0.19 0.12 -0.04 2.97 2.89 2yuuA20 ASN 52 H 0.07 0.04 -0.12 -0.55 8.53 7.98 2yuuA20 ASN 52 HA 0.10 0.19 0.30 -0.75 4.76 4.59 2yuuA20 ASN 52 HB2 0.07 0.15 0.27 -0.04 2.88 3.32 2yuuA20 ASN 52 HB3 0.08 -0.04 0.09 -0.04 2.79 2.88 2yuuA20 ASN 52 HD21 0.06 0.00 -0.12 -0.04 7.03 6.93 2yuuA20 ASN 52 HD22 0.04 0.10 -0.24 -0.04 7.74 7.61 2yuuA20 ALA 53 H 0.15 -0.06 0.04 -0.55 8.40 7.98 2yuuA20 ALA 53 HA 0.09 0.32 0.90 -0.75 4.34 4.90 2yuuA20 ALA 53 HB3 0.19 -0.01 0.03 -0.04 1.41 1.57 2yuuA20 ALA 54 H 0.02 0.34 0.08 -0.55 8.40 8.29 2yuuA20 ALA 54 HA 0.02 0.27 0.93 -0.75 4.34 4.81 2yuuA20 ALA 54 HB3 -0.25 0.02 0.02 -0.04 1.41 1.16 2yuuA20 ILE 55 H -0.15 0.80 0.42 -0.55 8.25 8.77 2yuuA20 ILE 55 HA -0.26 0.03 0.82 -0.75 4.18 4.02 2yuuA20 ILE 55 HB -0.15 -0.18 0.17 -0.04 1.89 1.69 2yuuA20 ILE 55 HG12 -0.41 0.06 -0.12 -0.04 1.49 0.99 2yuuA20 ILE 55 HG13 -0.17 0.07 -0.46 -0.04 1.21 0.60 2yuuA20 ILE 55 HG23 -0.16 0.10 -0.31 -0.04 0.93 0.53 2yuuA20 ILE 55 HD13 -0.48 -0.02 -0.30 -0.04 0.88 0.04 2yuuA20 HIS 56 H -0.01 0.04 0.22 -0.55 8.41 8.11 2yuuA20 HIS 56 HA -0.16 0.23 0.70 -0.75 4.63 4.64 2yuuA20 HIS 56 HB2 -0.12 -0.09 0.21 -0.04 3.26 3.22 2yuuA20 HIS 56 HB3 -0.11 0.03 0.11 -0.04 3.20 3.19 2yuuA20 HIS 56 HD2 -0.10 0.03 0.00 -0.04 6.97 6.86 2yuuA20 HIS 56 HE1 -0.16 0.18 0.03 -0.04 7.75 7.75 2yuuA20 LYS 57 H -0.13 0.30 0.19 -0.55 8.42 8.24 2yuuA20 LYS 57 HA -0.16 0.09 0.29 -0.75 4.32 3.78 2yuuA20 LYS 57 HB2 -0.32 0.26 0.19 -0.04 1.87 1.95 2yuuA20 LYS 57 HB3 -0.08 -0.02 0.00 -0.04 1.79 1.65 2yuuA20 LYS 57 HG2 0.18 -0.04 0.08 -0.04 1.46 1.64 2yuuA20 LYS 57 HG3 -0.55 0.07 0.03 -0.04 1.46 0.96 2yuuA20 LYS 57 HD2 0.05 0.01 -0.00 -0.04 1.69 1.70 2yuuA20 LYS 57 HD3 -0.07 0.05 -0.00 -0.04 1.68 1.61 2yuuA20 LYS 57 HE2 0.01 0.01 -0.04 -0.04 2.99 2.94 2yuuA20 LYS 57 HE3 0.00 -0.05 -0.13 -0.04 2.99 2.76 2yuuA20 LYS 58 H 0.02 -0.06 -0.58 -0.55 8.42 7.24 2yuuA20 LYS 58 HA 0.02 0.24 0.71 -0.75 4.32 4.54 2yuuA20 LYS 58 HB2 -0.03 0.09 0.01 -0.04 1.87 1.91 2yuuA20 LYS 58 HB3 -0.02 0.04 -0.00 -0.04 1.79 1.76 2yuuA20 LYS 58 HG2 -0.05 -0.07 -0.00 -0.04 1.46 1.29 2yuuA20 LYS 58 HG3 -0.06 -0.01 -0.17 -0.04 1.46 1.19 2yuuA20 LYS 58 HD2 -0.07 0.06 -0.07 -0.04 1.69 1.57 2yuuA20 LYS 58 HD3 -0.10 0.03 -0.03 -0.04 1.68 1.54 2yuuA20 LYS 58 HE2 -0.25 -0.07 -0.04 -0.04 2.99 2.58 2yuuA20 LYS 58 HE3 -0.12 0.01 -0.10 -0.04 2.99 2.74 2yuuA20 CYS 59 H 0.01 0.00 -0.10 -0.55 8.50 7.87 2yuuA20 CYS 59 HA -0.05 0.16 0.40 -0.75 4.58 4.34 2yuuA20 CYS 59 HB2 -0.02 -0.05 0.26 -0.04 2.97 3.12 2yuuA20 CYS 59 HB3 -0.08 -0.01 0.13 -0.04 2.97 2.97 2yuuA20 ILE 60 H -0.03 0.29 -0.60 -0.55 8.25 7.36 2yuuA20 ILE 60 HA -0.28 0.01 0.32 -0.75 4.18 3.48 2yuuA20 ILE 60 HB -0.03 0.03 -0.04 -0.04 1.89 1.81 2yuuA20 ILE 60 HG12 -0.15 0.03 -0.09 -0.04 1.49 1.24 2yuuA20 ILE 60 HG13 -0.73 -0.07 -0.04 -0.04 1.21 0.32 2yuuA20 ILE 60 HG23 -0.00 0.02 -0.16 -0.04 0.93 0.75 2yuuA20 ILE 60 HD13 -0.54 0.00 -0.06 -0.04 0.88 0.23 2yuuA20 ASP 61 H -0.02 0.25 -0.28 -0.55 8.40 7.80 2yuuA20 ASP 61 HA 0.00 0.09 0.42 -0.75 4.63 4.39 2yuuA20 ASP 61 HB2 -0.00 0.09 0.06 -0.04 2.71 2.82 2yuuA20 ASP 61 HB3 0.00 0.02 0.12 -0.04 2.70 2.80 2yuuA20 LYS 62 H -0.04 0.09 -0.93 -0.55 8.42 6.98 2yuuA20 LYS 62 HA -0.02 0.17 0.75 -0.75 4.32 4.47 2yuuA20 LYS 62 HB2 -0.05 0.04 0.14 -0.04 1.87 1.95 2yuuA20 LYS 62 HB3 -0.03 -0.02 -0.01 -0.04 1.79 1.69 2yuuA20 LYS 62 HG2 -0.04 0.09 -0.09 -0.04 1.46 1.38 2yuuA20 LYS 62 HG3 -0.05 -0.13 -0.06 -0.04 1.46 1.18 2yuuA20 LYS 62 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.58 2yuuA20 LYS 62 HD3 -0.02 0.11 -0.15 -0.04 1.68 1.57 2yuuA20 LYS 62 HE2 -0.03 0.01 -0.09 -0.04 2.99 2.84 2yuuA20 LYS 62 HE3 -0.04 -0.08 -0.09 -0.04 2.99 2.73 2yuuA20 ILE 63 H -0.05 0.28 0.05 -0.55 8.25 7.97 2yuuA20 ILE 63 HA -0.02 -0.13 0.33 -0.75 4.18 3.60 2yuuA20 ILE 63 HB 0.02 0.14 -0.01 -0.04 1.89 2.00 2yuuA20 ILE 63 HG12 -0.09 -0.11 0.01 -0.04 1.49 1.26 2yuuA20 ILE 63 HG13 -0.13 0.17 0.14 -0.04 1.21 1.35 2yuuA20 ILE 63 HG23 0.06 -0.07 -0.16 -0.04 0.93 0.72 2yuuA20 ILE 63 HD13 -0.26 -0.03 -0.06 -0.04 0.88 0.50 2yuuA20 ILE 64 H 0.02 -0.15 0.19 -0.55 8.25 7.77 2yuuA20 ILE 64 HA 0.03 0.25 0.97 -0.75 4.18 4.68 2yuuA20 ILE 64 HB 0.02 -0.11 0.10 -0.04 1.89 1.86 2yuuA20 ILE 64 HG12 0.00 0.05 -0.20 -0.04 1.49 1.30 2yuuA20 ILE 64 HG13 0.01 -0.07 -0.01 -0.04 1.21 1.09 2yuuA20 ILE 64 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.87 2yuuA20 ILE 64 HD13 0.01 0.04 0.02 -0.04 0.88 0.91 2yuuA20 GLY 65 H 0.05 -0.13 0.15 -0.55 8.43 7.95 2yuuA20 GLY 65 HA2 0.05 0.10 0.39 -0.51 4.01 4.05 2yuuA20 GLY 65 HA3 0.07 -0.01 0.40 -0.51 4.01 3.96 2yuuA20 ARG 66 H 0.09 0.11 0.15 -0.55 8.46 8.26 2yuuA20 ARG 66 HA 0.16 0.35 0.85 -0.75 4.34 4.95 2yuuA20 ARG 66 HB2 0.02 -0.07 0.01 -0.04 1.90 1.82 2yuuA20 ARG 66 HB3 -0.02 0.02 0.14 -0.04 1.80 1.89 2yuuA20 ARG 66 HG2 0.06 0.18 0.00 -0.04 1.67 1.86 2yuuA20 ARG 66 HG3 0.04 -0.04 -0.20 -0.04 1.67 1.42 2yuuA20 ARG 66 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 2yuuA20 ARG 66 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 2yuuA20 CYS 67 H -0.25 0.35 0.12 -0.55 8.50 8.17 2yuuA20 CYS 67 HA -0.49 0.00 0.65 -0.75 4.58 3.99 2yuuA20 CYS 67 HB2 -1.79 -0.02 -0.11 -0.04 2.97 1.01 2yuuA20 CYS 67 HB3 -0.45 0.23 0.08 -0.04 2.97 2.79 2yuuA20 THR 68 H -0.08 0.05 0.18 -0.55 8.28 7.89 2yuuA20 THR 68 HA -0.04 0.21 0.74 -0.75 4.39 4.54 2yuuA20 THR 68 HB -0.01 0.05 0.05 -0.04 4.32 4.37 2yuuA20 THR 68 HG23 0.01 0.02 -0.04 -0.04 1.22 1.18 2yuuA20 GLY 69 H -0.06 -0.08 -0.00 -0.55 8.43 7.75 2yuuA20 GLY 69 HA2 -0.02 0.21 0.47 -0.51 4.01 4.16 2yuuA20 GLY 69 HA3 -0.03 -0.03 0.23 -0.51 4.01 3.68 2yuuA20 THR 70 H -0.06 0.59 -0.60 -0.55 8.28 7.66 2yuuA20 THR 70 HA -0.05 0.19 0.80 -0.75 4.39 4.58 2yuuA20 THR 70 HB -0.07 -0.10 0.00 -0.04 4.32 4.12 2yuuA20 THR 70 HG23 -0.15 0.01 -0.25 -0.04 1.22 0.79 2yuuA20 ALA 71 H -0.04 0.15 0.01 -0.55 8.40 7.96 2yuuA20 ALA 71 HA -0.03 0.22 0.93 -0.75 4.34 4.71 2yuuA20 ALA 71 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.43 2yuuA20 ALA 72 H -0.03 0.21 -0.10 -0.55 8.40 7.94 2yuuA20 ALA 72 HA -0.03 0.02 0.37 -0.75 4.34 3.95 2yuuA20 ALA 72 HB3 -0.02 0.04 0.07 -0.04 1.41 1.45 2yuuA20 ASN 73 H -0.02 0.10 0.15 -0.55 8.53 8.22 2yuuA20 ASN 73 HA -0.01 0.03 0.31 -0.75 4.76 4.33 2yuuA20 ASN 73 HB2 -0.01 0.26 0.13 -0.04 2.88 3.21 2yuuA20 ASN 73 HB3 -0.01 -0.01 0.14 -0.04 2.79 2.87 2yuuA20 ASN 73 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.99 2yuuA20 ASN 73 HD22 -0.01 -0.00 -0.03 -0.04 7.74 7.65 2yuuA20 SER 74 H -0.02 -0.02 -0.06 -0.55 8.46 7.81 2yuuA20 SER 74 HA -0.02 0.09 0.32 -0.75 4.49 4.12 2yuuA20 SER 74 HB2 -0.03 0.09 0.12 -0.04 3.95 4.08 2yuuA20 SER 74 HB3 -0.03 -0.02 0.16 -0.04 3.93 4.01 2yuuA20 ARG 75 H -0.02 0.16 0.18 -0.55 8.46 8.24 2yuuA20 ARG 75 HA -0.01 0.16 0.53 -0.75 4.34 4.26 2yuuA20 ARG 75 HB2 -0.01 -0.04 0.18 -0.04 1.90 1.98 2yuuA20 ARG 75 HB3 -0.01 0.00 0.20 -0.04 1.80 1.95 2yuuA20 ARG 75 HG2 -0.01 0.23 0.09 -0.04 1.67 1.93 2yuuA20 ARG 75 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.66 2yuuA20 ARG 75 HD2 -0.01 0.02 0.02 -0.04 3.22 3.20 2yuuA20 ARG 75 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 2yuuA20 ASP 76 H -0.02 0.44 -0.79 -0.55 8.40 7.48 2yuuA20 ASP 76 HA -0.02 0.01 0.20 -0.75 4.63 4.07 2yuuA20 ASP 76 HB2 -0.01 -0.00 -0.01 -0.04 2.71 2.64 2yuuA20 ASP 76 HB3 -0.01 0.09 -0.18 -0.04 2.70 2.56 2yuuA20 THR 77 H -0.02 -0.10 -0.48 -0.55 8.28 7.13 2yuuA20 THR 77 HA -0.01 0.03 0.31 -0.75 4.39 3.97 2yuuA20 THR 77 HB -0.02 -0.05 0.04 -0.04 4.32 4.25 2yuuA20 THR 77 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.11 2yuuA20 SER 78 H -0.01 0.08 0.24 -0.55 8.46 8.23 2yuuA20 SER 78 HA -0.01 0.17 0.89 -0.75 4.49 4.78 2yuuA20 SER 78 HB2 -0.01 0.13 0.09 -0.04 3.95 4.12 2yuuA20 SER 78 HB3 -0.01 -0.03 0.07 -0.04 3.93 3.93 2yuuA20 GLY 79 H -0.01 0.12 0.03 -0.55 8.43 8.02 2yuuA20 GLY 79 HA2 -0.01 0.15 0.69 -0.51 4.01 4.34 2yuuA20 GLY 79 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.83 2yuuA20 PRO 80 HA -0.00 0.06 0.45 -0.51 4.44 4.43 2yuuA20 PRO 80 HB2 -0.00 0.13 0.09 -0.04 2.28 2.45 2yuuA20 PRO 80 HB3 -0.00 -0.00 0.12 -0.04 2.02 2.09 2yuuA20 PRO 80 HG2 -0.00 0.05 -0.05 -0.04 2.03 1.98 2yuuA20 PRO 80 HG3 -0.00 0.03 0.02 -0.04 2.03 2.03 2yuuA20 PRO 80 HD2 -0.01 0.16 0.02 -0.04 3.68 3.82 2yuuA20 PRO 80 HD3 -0.01 0.04 -0.03 -0.04 3.65 3.61 2yuuA20 SER 81 H -0.00 0.12 0.19 -0.55 8.46 8.22 2yuuA20 SER 81 HA -0.00 0.20 0.91 -0.75 4.49 4.84 2yuuA20 SER 81 HB2 -0.00 0.05 0.06 -0.04 3.95 4.01 2yuuA20 SER 81 HB3 -0.00 -0.05 0.16 -0.04 3.93 3.99 2yuuA20 SER 82 H -0.00 0.09 0.13 -0.55 8.46 8.14 2yuuA20 SER 82 HA -0.00 0.13 0.57 -0.75 4.49 4.43 2yuuA20 SER 82 HB2 -0.00 0.02 0.09 -0.04 3.95 4.02 2yuuA20 SER 82 HB3 -0.00 0.05 0.02 -0.04 3.93 3.96 2yuuA20 GLY 83 H -0.00 0.08 0.06 -0.55 8.43 8.02 2yuuA20 GLY 83 HA2 -0.00 0.21 0.44 -0.51 4.01 4.15 2yuuA20 GLY 83 HA3 -0.00 0.05 0.20 -0.51 4.01 3.74