============================================================================= 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 5.987 -4.318 -4.150 -99.200 -91.000 TYR 14 0.840 5.830 -13.660 -3.674 -99.200 -91.000 HIS 18 0.900 0.828 -9.341 4.001 -99.200 -91.000 PHE 20 1.000 1.494 -5.573 1.774 -99.200 -91.000 PHE 24 1.000 -2.766 7.650 -7.929 -99.200 -91.000 PHE 25 1.000 -3.937 2.421 -2.766 -99.200 -91.000 PHE 30 1.000 -8.157 2.487 9.003 -99.200 -91.000 PHE 37 1.000 -7.711 10.922 7.908 -99.200 -91.000 TRP 39 1.040 -5.107 12.860 2.203 -99.200 -91.000 TRP6 39 1.020 -6.175 14.814 1.423 -99.200 -91.000 TYR 46 0.840 4.286 -0.216 -2.107 -99.200 -91.000 HIS 56 0.900 -0.095 5.773 4.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuuA12 GLY 1 HA2 0.00 -0.04 0.15 -0.51 4.01 3.61 2yuuA12 GLY 1 HA3 0.00 -0.05 0.19 -0.51 4.01 3.64 2yuuA12 SER 2 H 0.00 0.18 0.15 -0.55 8.46 8.25 2yuuA12 SER 2 HA 0.00 0.14 0.74 -0.75 4.49 4.62 2yuuA12 SER 2 HB2 0.00 0.00 -0.22 -0.04 3.95 3.69 2yuuA12 SER 2 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.83 2yuuA12 SER 3 H 0.00 0.15 0.16 -0.55 8.46 8.23 2yuuA12 SER 3 HA 0.00 0.20 0.94 -0.75 4.49 4.88 2yuuA12 SER 3 HB2 0.00 0.00 -0.02 -0.04 3.95 3.89 2yuuA12 SER 3 HB3 0.00 0.03 0.01 -0.04 3.93 3.93 2yuuA12 GLY 4 H 0.00 0.18 0.20 -0.55 8.43 8.27 2yuuA12 GLY 4 HA2 0.00 0.22 0.87 -0.51 4.01 4.59 2yuuA12 GLY 4 HA3 0.00 0.02 0.27 -0.51 4.01 3.79 2yuuA12 SER 5 H 0.00 0.27 0.15 -0.55 8.46 8.34 2yuuA12 SER 5 HA 0.00 0.05 0.70 -0.75 4.49 4.49 2yuuA12 SER 5 HB2 0.01 -0.01 -0.27 -0.04 3.95 3.64 2yuuA12 SER 5 HB3 0.01 0.08 0.01 -0.04 3.93 3.99 2yuuA12 SER 6 H -0.00 0.09 0.14 -0.55 8.46 8.14 2yuuA12 SER 6 HA -0.00 0.07 0.38 -0.75 4.49 4.18 2yuuA12 SER 6 HB2 -0.01 0.01 0.10 -0.04 3.95 4.02 2yuuA12 SER 6 HB3 -0.00 -0.04 0.10 -0.04 3.93 3.95 2yuuA12 GLY 7 H -0.00 0.10 0.09 -0.55 8.43 8.07 2yuuA12 GLY 7 HA2 0.01 0.28 0.90 -0.51 4.01 4.68 2yuuA12 GLY 7 HA3 0.00 0.01 0.39 -0.51 4.01 3.90 2yuuA12 LYS 8 H 0.00 0.09 -0.29 -0.55 8.42 7.68 2yuuA12 LYS 8 HA 0.00 -0.01 0.41 -0.75 4.32 3.97 2yuuA12 LYS 8 HB2 0.00 0.01 0.10 -0.04 1.87 1.94 2yuuA12 LYS 8 HB3 -0.00 -0.07 0.08 -0.04 1.79 1.75 2yuuA12 LYS 8 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.36 2yuuA12 LYS 8 HG3 0.01 0.15 -0.28 -0.04 1.46 1.30 2yuuA12 LYS 8 HD2 0.01 0.06 -0.02 -0.04 1.69 1.70 2yuuA12 LYS 8 HD3 -0.01 -0.07 0.00 -0.04 1.68 1.56 2yuuA12 LYS 8 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2yuuA12 LYS 8 HE3 0.02 0.07 -0.03 -0.04 2.99 3.01 2yuuA12 GLN 9 H 0.01 0.02 0.19 -0.55 8.47 8.14 2yuuA12 GLN 9 HA 0.01 0.12 0.49 -0.75 4.36 4.23 2yuuA12 GLN 9 HB2 0.01 0.01 0.10 -0.04 2.15 2.24 2yuuA12 GLN 9 HB3 0.01 0.01 0.15 -0.04 2.02 2.15 2yuuA12 GLN 9 HG2 0.02 0.01 0.02 -0.04 2.40 2.40 2yuuA12 GLN 9 HG3 0.02 -0.07 0.11 -0.04 2.39 2.40 2yuuA12 GLN 9 HE21 0.02 0.02 -0.09 -0.04 6.97 6.88 2yuuA12 GLN 9 HE22 0.04 -0.04 -0.16 -0.04 7.69 7.49 2yuuA12 ALA 10 H 0.02 0.25 0.23 -0.55 8.40 8.36 2yuuA12 ALA 10 HA 0.06 0.05 0.50 -0.75 4.34 4.20 2yuuA12 ALA 10 HB3 0.05 0.04 -0.08 -0.04 1.41 1.38 2yuuA12 LYS 11 H 0.10 0.22 0.23 -0.55 8.42 8.43 2yuuA12 LYS 11 HA 0.02 0.15 0.72 -0.75 4.32 4.46 2yuuA12 LYS 11 HB2 -0.07 0.05 0.06 -0.04 1.87 1.86 2yuuA12 LYS 11 HB3 -0.01 0.08 -0.12 -0.04 1.79 1.69 2yuuA12 LYS 11 HG2 0.03 -0.02 -0.10 -0.04 1.46 1.33 2yuuA12 LYS 11 HG3 0.04 -0.04 -0.06 -0.04 1.46 1.35 2yuuA12 LYS 11 HD2 -0.31 0.05 -0.15 -0.04 1.69 1.24 2yuuA12 LYS 11 HD3 -0.10 0.02 -0.07 -0.04 1.68 1.49 2yuuA12 LYS 11 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.92 2yuuA12 LYS 11 HE3 -0.58 -0.02 -0.10 -0.04 2.99 2.25 2yuuA12 ILE 12 H 0.02 0.18 0.16 -0.55 8.25 8.06 2yuuA12 ILE 12 HA 0.25 0.24 0.85 -0.75 4.18 4.77 2yuuA12 ILE 12 HB 0.16 -0.01 0.07 -0.04 1.89 2.07 2yuuA12 ILE 12 HG12 0.13 0.06 -0.13 -0.04 1.49 1.51 2yuuA12 ILE 12 HG13 0.09 -0.05 -0.09 -0.04 1.21 1.12 2yuuA12 ILE 12 HG23 0.28 0.05 -0.18 -0.04 0.93 1.05 2yuuA12 ILE 12 HD13 0.14 0.01 -0.03 -0.04 0.88 0.95 2yuuA12 HIS 13 H 0.43 0.49 -0.03 -0.55 8.41 8.75 2yuuA12 HIS 13 HA 0.08 0.15 0.79 -0.75 4.63 4.90 2yuuA12 HIS 13 HB2 0.09 -0.10 0.17 -0.04 3.26 3.39 2yuuA12 HIS 13 HB3 0.01 -0.01 0.00 -0.04 3.20 3.16 2yuuA12 HIS 13 HD2 -0.23 -0.01 -0.05 -0.04 6.97 6.63 2yuuA12 HIS 13 HE1 0.07 -0.05 0.02 -0.04 7.75 7.74 2yuuA12 TYR 14 H 0.26 0.26 0.04 -0.55 8.29 8.31 2yuuA12 TYR 14 HA 0.04 0.49 0.52 -0.75 4.56 4.85 2yuuA12 TYR 14 HB2 0.01 0.00 0.16 -0.04 3.06 3.20 2yuuA12 TYR 14 HB3 0.01 -0.03 0.22 -0.04 2.98 3.14 2yuuA12 TYR 14 HD2 0.01 -0.08 -0.17 -0.04 7.15 6.86 2yuuA12 TYR 14 HE2 -0.00 -0.02 -0.05 -0.04 6.85 6.74 2yuuA12 ILE 15 H 0.22 0.62 -0.46 -0.55 8.25 8.07 2yuuA12 ILE 15 HA 0.13 0.15 0.65 -0.75 4.18 4.36 2yuuA12 ILE 15 HB 0.29 -0.02 0.01 -0.04 1.89 2.14 2yuuA12 ILE 15 HG12 0.09 0.07 -0.08 -0.04 1.49 1.53 2yuuA12 ILE 15 HG13 0.11 0.04 -0.07 -0.04 1.21 1.24 2yuuA12 ILE 15 HG23 0.16 0.01 -0.21 -0.04 0.93 0.85 2yuuA12 ILE 15 HD13 0.15 -0.03 -0.16 -0.04 0.88 0.79 2yuuA12 LYS 16 H 0.11 0.21 0.16 -0.55 8.42 8.34 2yuuA12 LYS 16 HA 0.09 0.09 0.34 -0.75 4.32 4.09 2yuuA12 LYS 16 HB2 0.32 -0.00 -0.32 -0.04 1.87 1.82 2yuuA12 LYS 16 HB3 0.19 0.25 0.09 -0.04 1.79 2.28 2yuuA12 LYS 16 HG2 0.11 -0.09 -0.08 -0.04 1.46 1.36 2yuuA12 LYS 16 HG3 0.10 -0.02 -0.22 -0.04 1.46 1.29 2yuuA12 LYS 16 HD2 0.07 -0.06 0.07 -0.04 1.69 1.73 2yuuA12 LYS 16 HD3 0.07 -0.03 0.10 -0.04 1.68 1.78 2yuuA12 LYS 16 HE2 0.05 -0.06 0.02 -0.04 2.99 2.96 2yuuA12 LYS 16 HE3 0.04 0.28 -0.04 -0.04 2.99 3.23 2yuuA12 ASN 17 H 0.05 0.08 -0.86 -0.55 8.53 7.26 2yuuA12 ASN 17 HA -0.11 0.05 0.17 -0.75 4.76 4.11 2yuuA12 ASN 17 HB2 -0.05 -0.03 -0.34 -0.04 2.88 2.43 2yuuA12 ASN 17 HB3 -0.16 -0.11 0.42 -0.04 2.79 2.90 2yuuA12 ASN 17 HD21 -0.14 -0.01 0.11 -0.04 7.03 6.95 2yuuA12 ASN 17 HD22 -0.11 0.02 0.02 -0.04 7.74 7.63 2yuuA12 HIS 18 H 0.01 0.31 -0.22 -0.55 8.41 7.96 2yuuA12 HIS 18 HA -0.30 0.15 0.85 -0.75 4.63 4.57 2yuuA12 HIS 18 HB2 -0.32 0.29 0.10 -0.04 3.26 3.29 2yuuA12 HIS 18 HB3 -1.20 -0.38 0.19 -0.04 3.20 1.77 2yuuA12 HIS 18 HD2 0.00 0.16 -0.35 -0.04 6.97 6.74 2yuuA12 HIS 18 HE1 -0.04 -0.03 -0.02 -0.04 7.75 7.61 2yuuA12 GLU 19 H -0.34 -0.00 0.13 -0.55 8.60 7.84 2yuuA12 GLU 19 HA -0.00 0.28 0.66 -0.75 4.29 4.47 2yuuA12 GLU 19 HB2 -0.12 -0.10 0.01 -0.04 2.09 1.84 2yuuA12 GLU 19 HB3 -0.00 -0.01 0.16 -0.04 1.99 2.09 2yuuA12 GLU 19 HG2 -0.12 0.08 -0.07 -0.04 2.34 2.19 2yuuA12 GLU 19 HG3 -0.23 0.05 -0.26 -0.04 2.34 1.86 2yuuA12 PHE 20 H -0.37 0.16 0.03 -0.55 8.34 7.60 2yuuA12 PHE 20 HA 0.02 -0.09 0.09 -0.75 4.62 3.90 2yuuA12 PHE 20 HB2 -0.24 0.06 0.12 -0.04 3.15 3.05 2yuuA12 PHE 20 HB3 -0.22 0.00 -0.10 -0.04 3.06 2.70 2yuuA12 PHE 20 HD2 -0.04 -0.02 -0.04 -0.04 7.28 7.14 2yuuA12 PHE 20 HE2 -0.21 0.11 -0.03 -0.04 7.38 7.21 2yuuA12 PHE 20 HZ -0.64 0.06 -0.08 -0.04 7.32 6.61 2yuuA12 ILE 21 H 0.18 0.33 0.22 -0.55 8.25 8.44 2yuuA12 ILE 21 HA 0.20 0.24 1.09 -0.75 4.18 4.95 2yuuA12 ILE 21 HB 0.11 -0.03 0.24 -0.04 1.89 2.17 2yuuA12 ILE 21 HG12 0.15 0.07 -0.03 -0.04 1.49 1.64 2yuuA12 ILE 21 HG13 0.12 0.23 0.04 -0.04 1.21 1.55 2yuuA12 ILE 21 HG23 0.10 0.01 -0.16 -0.04 0.93 0.83 2yuuA12 ILE 21 HD13 0.08 -0.01 -0.02 -0.04 0.88 0.89 2yuuA12 ALA 22 H 0.24 0.23 0.22 -0.55 8.40 8.55 2yuuA12 ALA 22 HA 0.29 0.11 0.44 -0.75 4.34 4.43 2yuuA12 ALA 22 HB3 0.22 0.01 0.13 -0.04 1.41 1.74 2yuuA12 THR 23 H 0.01 0.24 0.19 -0.55 8.28 8.17 2yuuA12 THR 23 HA -0.08 0.15 0.81 -0.75 4.39 4.52 2yuuA12 THR 23 HB -0.03 0.16 -0.15 -0.04 4.32 4.26 2yuuA12 THR 23 HG23 -0.61 -0.05 -0.27 -0.04 1.22 0.25 2yuuA12 PHE 24 H -0.11 0.21 0.14 -0.55 8.34 8.03 2yuuA12 PHE 24 HA -0.35 0.05 0.85 -0.75 4.62 4.42 2yuuA12 PHE 24 HB2 -0.13 0.03 0.05 -0.04 3.15 3.06 2yuuA12 PHE 24 HB3 -0.13 0.02 0.08 -0.04 3.06 3.00 2yuuA12 PHE 24 HD2 -0.05 -0.05 -0.13 -0.04 7.28 7.01 2yuuA12 PHE 24 HE2 -0.00 0.00 -0.09 -0.04 7.38 7.25 2yuuA12 PHE 24 HZ -0.00 0.03 -0.08 -0.04 7.32 7.23 2yuuA12 PHE 25 H -0.63 0.16 0.11 -0.55 8.34 7.43 2yuuA12 PHE 25 HA 0.00 0.18 0.98 -0.75 4.62 5.03 2yuuA12 PHE 25 HB2 -0.15 0.13 0.31 -0.04 3.15 3.41 2yuuA12 PHE 25 HB3 -0.04 0.05 0.16 -0.04 3.06 3.18 2yuuA12 PHE 25 HD2 -0.13 0.01 0.02 -0.04 7.28 7.13 2yuuA12 PHE 25 HE2 -0.08 -0.12 -0.07 -0.04 7.38 7.06 2yuuA12 PHE 25 HZ -0.02 -0.11 -0.52 -0.04 7.32 6.63 2yuuA12 GLY 26 H 0.19 0.24 0.00 -0.55 8.43 8.32 2yuuA12 GLY 26 HA2 0.25 0.04 0.33 -0.51 4.01 4.13 2yuuA12 GLY 26 HA3 0.21 0.03 0.30 -0.51 4.01 4.05 2yuuA12 GLN 27 H 0.15 -0.06 -0.78 -0.55 8.47 7.24 2yuuA12 GLN 27 HA 0.12 0.24 0.88 -0.75 4.36 4.85 2yuuA12 GLN 27 HB2 0.06 0.07 -0.04 -0.04 2.15 2.20 2yuuA12 GLN 27 HB3 0.09 -0.02 -0.14 -0.04 2.02 1.91 2yuuA12 GLN 27 HG2 0.13 -0.11 -0.05 -0.04 2.40 2.32 2yuuA12 GLN 27 HG3 0.08 0.00 -0.39 -0.04 2.39 2.04 2yuuA12 GLN 27 HE21 0.11 -0.05 -0.04 -0.04 6.97 6.95 2yuuA12 GLN 27 HE22 0.07 0.03 -0.04 -0.04 7.69 7.71 2yuuA12 PRO 28 HA 0.16 0.15 0.08 -0.51 4.44 4.31 2yuuA12 PRO 28 HB2 -0.08 -0.01 0.08 -0.04 2.28 2.23 2yuuA12 PRO 28 HB3 -0.20 0.01 -0.02 -0.04 2.02 1.77 2yuuA12 PRO 28 HG2 -0.07 0.03 0.08 -0.04 2.03 2.02 2yuuA12 PRO 28 HG3 -0.23 0.04 0.05 -0.04 2.03 1.86 2yuuA12 PRO 28 HD2 0.03 0.08 0.13 -0.04 3.68 3.88 2yuuA12 PRO 28 HD3 0.08 0.16 0.14 -0.04 3.65 3.99 2yuuA12 THR 29 H -0.00 0.49 0.29 -0.55 8.28 8.51 2yuuA12 THR 29 HA 0.03 0.09 0.42 -0.75 4.39 4.18 2yuuA12 THR 29 HB -0.32 -0.03 0.01 -0.04 4.32 3.94 2yuuA12 THR 29 HG23 -0.05 0.05 0.04 -0.04 1.22 1.22 2yuuA12 PHE 30 H 0.12 0.14 0.14 -0.55 8.34 8.18 2yuuA12 PHE 30 HA -0.07 0.04 0.55 -0.75 4.62 4.38 2yuuA12 PHE 30 HB2 -0.03 0.02 0.05 -0.04 3.15 3.14 2yuuA12 PHE 30 HB3 -0.04 -0.01 0.13 -0.04 3.06 3.10 2yuuA12 PHE 30 HD2 -0.07 -0.07 -0.09 -0.04 7.28 7.00 2yuuA12 PHE 30 HE2 -0.07 0.04 0.03 -0.04 7.38 7.33 2yuuA12 PHE 30 HZ -0.05 -0.01 0.02 -0.04 7.32 7.24 2yuuA12 CYS 31 H -0.59 0.08 0.01 -0.55 8.50 7.45 2yuuA12 CYS 31 HA -0.34 0.46 0.70 -0.75 4.58 4.64 2yuuA12 CYS 31 HB2 -0.14 0.25 0.14 -0.04 2.97 3.18 2yuuA12 CYS 31 HB3 -0.29 -0.31 0.19 -0.04 2.97 2.52 2yuuA12 SER 32 H -0.22 0.06 0.28 -0.55 8.46 8.04 2yuuA12 SER 32 HA -0.20 0.30 0.86 -0.75 4.49 4.70 2yuuA12 SER 32 HB2 -0.05 0.06 0.00 -0.04 3.95 3.92 2yuuA12 SER 32 HB3 -0.06 -0.09 0.03 -0.04 3.93 3.76 2yuuA12 VAL 33 H -0.13 -0.12 0.16 -0.55 8.24 7.60 2yuuA12 VAL 33 HA -0.06 0.23 0.49 -0.75 4.13 4.04 2yuuA12 VAL 33 HB -0.07 -0.27 0.23 -0.04 2.12 1.96 2yuuA12 VAL 33 HG13 -0.06 0.05 -0.16 -0.04 0.97 0.76 2yuuA12 VAL 33 HG23 -0.08 0.07 -0.01 -0.04 0.95 0.89 2yuuA12 CYS 34 H -0.10 -0.13 0.08 -0.55 8.50 7.80 2yuuA12 CYS 34 HA -0.09 0.29 0.67 -0.75 4.58 4.70 2yuuA12 CYS 34 HB2 -0.14 0.11 0.02 -0.04 2.97 2.91 2yuuA12 CYS 34 HB3 -0.14 -0.02 0.04 -0.04 2.97 2.81 2yuuA12 LYS 35 H -0.25 -0.24 -0.30 -0.55 8.42 7.08 2yuuA12 LYS 35 HA -0.95 0.18 0.16 -0.75 4.32 2.96 2yuuA12 LYS 35 HB2 -0.07 0.25 0.08 -0.04 1.87 2.09 2yuuA12 LYS 35 HB3 0.07 -0.03 0.13 -0.04 1.79 1.92 2yuuA12 LYS 35 HG2 0.12 -0.01 -0.11 -0.04 1.46 1.42 2yuuA12 LYS 35 HG3 -0.32 0.03 -0.34 -0.04 1.46 0.80 2yuuA12 LYS 35 HD2 -0.11 -0.20 -1.31 -0.04 1.69 0.03 2yuuA12 LYS 35 HD3 -0.05 0.09 -0.48 -0.04 1.68 1.20 2yuuA12 LYS 35 HE2 -0.00 0.07 -0.03 -0.04 2.99 2.99 2yuuA12 LYS 35 HE3 -0.02 0.08 -0.02 -0.04 2.99 2.98 2yuuA12 ASP 36 H -0.16 -0.07 -0.08 -0.55 8.40 7.54 2yuuA12 ASP 36 HA -0.42 0.25 0.92 -0.75 4.63 4.62 2yuuA12 ASP 36 HB2 -0.16 0.06 -0.21 -0.04 2.71 2.37 2yuuA12 ASP 36 HB3 -0.10 -0.07 -0.07 -0.04 2.70 2.42 2yuuA12 PHE 37 H -1.16 0.18 0.09 -0.55 8.34 6.89 2yuuA12 PHE 37 HA 0.01 0.14 0.23 -0.75 4.62 4.25 2yuuA12 PHE 37 HB2 -0.09 -0.02 0.15 -0.04 3.15 3.15 2yuuA12 PHE 37 HB3 -0.28 0.06 0.03 -0.04 3.06 2.82 2yuuA12 PHE 37 HD2 -0.02 0.03 0.04 -0.04 7.28 7.28 2yuuA12 PHE 37 HE2 -0.02 0.02 0.03 -0.04 7.38 7.36 2yuuA12 PHE 37 HZ -0.03 0.02 0.03 -0.04 7.32 7.30 2yuuA12 VAL 38 H 0.03 0.73 0.22 -0.55 8.24 8.67 2yuuA12 VAL 38 HA 0.05 0.02 0.51 -0.75 4.13 3.96 2yuuA12 VAL 38 HB -0.32 -0.04 0.20 -0.04 2.12 1.92 2yuuA12 VAL 38 HG13 -0.61 -0.03 -0.04 -0.04 0.97 0.24 2yuuA12 VAL 38 HG23 -0.48 -0.00 -0.12 -0.04 0.95 0.31 2yuuA12 TRP 39 H 0.58 0.68 0.22 -0.55 7.97 8.90 2yuuA12 TRP 39 HA -0.03 0.20 0.81 -0.75 4.62 4.84 2yuuA12 TRP 39 HB2 0.01 0.02 -0.07 -0.04 3.23 3.15 2yuuA12 TRP 39 HB3 0.04 -0.09 -0.28 -0.04 3.23 2.85 2yuuA12 TRP 39 HD1 0.13 0.31 0.17 -0.04 7.22 7.79 2yuuA12 TRP 39 HE1 0.07 -0.01 0.02 -0.04 10.20 10.24 2yuuA12 TRP 39 HE3 0.00 0.03 -0.07 -0.04 7.59 7.51 2yuuA12 TRP 39 HZ2 -0.03 -0.00 -0.01 -0.04 7.44 7.36 2yuuA12 TRP 39 HZ3 -0.01 0.01 -0.03 -0.04 7.13 7.06 2yuuA12 TRP 39 HH2 -0.03 0.00 -0.02 -0.04 7.19 7.11 2yuuA12 GLY 40 H -0.06 0.23 0.05 -0.55 8.43 8.11 2yuuA12 GLY 40 HA2 -0.51 0.04 0.34 -0.51 4.01 3.37 2yuuA12 GLY 40 HA3 -0.25 0.14 0.53 -0.51 4.01 3.92 2yuuA12 LEU 41 H -0.19 0.21 0.05 -0.55 8.37 7.88 2yuuA12 LEU 41 HA 0.03 0.16 0.65 -0.75 4.35 4.43 2yuuA12 LEU 41 HB2 -0.07 -0.00 0.15 -0.04 1.64 1.67 2yuuA12 LEU 41 HB3 -0.01 0.05 0.22 -0.04 1.64 1.87 2yuuA12 LEU 41 HG 0.01 0.03 0.02 -0.04 1.64 1.66 2yuuA12 LEU 41 HD13 0.15 0.01 -0.03 -0.04 0.93 1.02 2yuuA12 LEU 41 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.71 2yuuA12 ASN 42 H -0.05 0.21 -0.63 -0.55 8.53 7.51 2yuuA12 ASN 42 HA -0.02 0.22 0.85 -0.75 4.76 5.06 2yuuA12 ASN 42 HB2 -0.04 -0.04 0.04 -0.04 2.88 2.80 2yuuA12 ASN 42 HB3 -0.03 0.04 -0.03 -0.04 2.79 2.73 2yuuA12 ASN 42 HD21 -0.04 0.01 -0.04 -0.04 7.03 6.93 2yuuA12 ASN 42 HD22 -0.06 0.01 -0.04 -0.04 7.74 7.61 2yuuA12 LYS 43 H -0.03 0.12 -0.00 -0.55 8.42 7.96 2yuuA12 LYS 43 HA 0.05 0.03 0.45 -0.75 4.32 4.09 2yuuA12 LYS 43 HB2 -0.00 0.11 -0.34 -0.04 1.87 1.59 2yuuA12 LYS 43 HB3 -0.03 -0.03 -0.01 -0.04 1.79 1.67 2yuuA12 LYS 43 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.39 2yuuA12 LYS 43 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 2yuuA12 LYS 43 HD2 0.01 0.09 0.08 -0.04 1.69 1.83 2yuuA12 LYS 43 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 2yuuA12 LYS 43 HE2 0.04 -0.04 0.04 -0.04 2.99 2.99 2yuuA12 LYS 43 HE3 0.05 -0.09 0.12 -0.04 2.99 3.03 2yuuA12 GLN 44 H 0.09 0.10 0.09 -0.55 8.47 8.21 2yuuA12 GLN 44 HA -0.18 -0.06 0.39 -0.75 4.36 3.76 2yuuA12 GLN 44 HB2 -0.05 0.20 -0.15 -0.04 2.15 2.11 2yuuA12 GLN 44 HB3 0.25 -0.04 0.05 -0.04 2.02 2.24 2yuuA12 GLN 44 HG2 0.02 -0.08 0.01 -0.04 2.40 2.31 2yuuA12 GLN 44 HG3 -0.06 0.15 -0.19 -0.04 2.39 2.25 2yuuA12 GLN 44 HE21 0.07 -0.01 -0.03 -0.04 6.97 6.95 2yuuA12 GLN 44 HE22 0.07 0.04 -0.05 -0.04 7.69 7.70 2yuuA12 GLY 45 H 0.07 0.08 0.24 -0.55 8.43 8.27 2yuuA12 GLY 45 HA2 -0.35 0.03 0.81 -0.51 4.01 3.98 2yuuA12 GLY 45 HA3 -0.02 0.01 0.54 -0.51 4.01 4.03 2yuuA12 TYR 46 H 0.00 0.51 0.31 -0.55 8.29 8.56 2yuuA12 TYR 46 HA 0.08 0.16 0.68 -0.75 4.56 4.73 2yuuA12 TYR 46 HB2 -0.26 -0.04 -0.12 -0.04 3.06 2.59 2yuuA12 TYR 46 HB3 -0.15 -0.07 -0.12 -0.04 2.98 2.59 2yuuA12 TYR 46 HD2 -0.16 -0.06 -0.15 -0.04 7.15 6.74 2yuuA12 TYR 46 HE2 -0.02 0.06 0.02 -0.04 6.85 6.86 2yuuA12 LYS 47 H 0.33 0.37 0.06 -0.55 8.42 8.64 2yuuA12 LYS 47 HA 0.27 0.29 0.71 -0.75 4.32 4.84 2yuuA12 LYS 47 HB2 0.51 0.04 -0.18 -0.04 1.87 2.20 2yuuA12 LYS 47 HB3 0.34 0.07 -0.02 -0.04 1.79 2.14 2yuuA12 LYS 47 HG2 0.18 -0.01 -0.43 -0.04 1.46 1.16 2yuuA12 LYS 47 HG3 0.19 -0.06 -0.41 -0.04 1.46 1.13 2yuuA12 LYS 47 HD2 0.37 -0.01 -0.14 -0.04 1.69 1.86 2yuuA12 LYS 47 HD3 0.26 0.02 -0.14 -0.04 1.68 1.78 2yuuA12 LYS 47 HE2 0.12 0.01 -0.20 -0.04 2.99 2.88 2yuuA12 LYS 47 HE3 0.14 0.03 -0.09 -0.04 2.99 3.02 2yuuA12 CYS 48 H 0.35 0.52 0.11 -0.55 8.50 8.94 2yuuA12 CYS 48 HA 0.03 0.08 0.37 -0.75 4.58 4.31 2yuuA12 CYS 48 HB2 -0.40 0.17 0.18 -0.04 2.97 2.88 2yuuA12 CYS 48 HB3 0.02 -0.16 0.24 -0.04 2.97 3.03 2yuuA12 ARG 49 H 0.05 0.31 0.22 -0.55 8.46 8.49 2yuuA12 ARG 49 HA 0.06 0.13 0.37 -0.75 4.34 4.14 2yuuA12 ARG 49 HB2 0.04 0.06 0.15 -0.04 1.90 2.10 2yuuA12 ARG 49 HB3 0.06 0.06 0.13 -0.04 1.80 2.01 2yuuA12 ARG 49 HG2 0.06 0.07 0.15 -0.04 1.67 1.91 2yuuA12 ARG 49 HG3 0.02 -0.06 -0.06 -0.04 1.67 1.53 2yuuA12 ARG 49 HD2 0.05 0.02 0.02 -0.04 3.22 3.27 2yuuA12 ARG 49 HD3 0.05 0.01 -0.00 -0.04 3.22 3.23 2yuuA12 GLN 50 H -0.02 -0.25 -0.79 -0.55 8.47 6.87 2yuuA12 GLN 50 HA -0.02 0.28 0.82 -0.75 4.36 4.69 2yuuA12 GLN 50 HB2 -0.10 -0.27 0.13 -0.04 2.15 1.86 2yuuA12 GLN 50 HB3 -0.08 0.44 0.13 -0.04 2.02 2.47 2yuuA12 GLN 50 HG2 -0.05 -0.14 -0.14 -0.04 2.40 2.03 2yuuA12 GLN 50 HG3 -0.12 -0.02 -0.04 -0.04 2.39 2.18 2yuuA12 GLN 50 HE21 -0.11 0.12 0.10 -0.04 6.97 7.05 2yuuA12 GLN 50 HE22 -0.06 -0.04 0.04 -0.04 7.69 7.60 2yuuA12 CYS 51 H -0.02 -0.08 0.07 -0.55 8.50 7.91 2yuuA12 CYS 51 HA 0.01 0.28 0.71 -0.75 4.58 4.82 2yuuA12 CYS 51 HB2 0.04 0.11 0.10 -0.04 2.97 3.18 2yuuA12 CYS 51 HB3 -0.02 -0.17 0.08 -0.04 2.97 2.83 2yuuA12 ASN 52 H 0.04 0.14 -0.21 -0.55 8.53 7.95 2yuuA12 ASN 52 HA 0.08 0.12 0.24 -0.75 4.76 4.45 2yuuA12 ASN 52 HB2 0.05 0.13 0.18 -0.04 2.88 3.20 2yuuA12 ASN 52 HB3 0.06 -0.04 0.06 -0.04 2.79 2.83 2yuuA12 ASN 52 HD21 0.05 -0.05 -0.11 -0.04 7.03 6.89 2yuuA12 ASN 52 HD22 0.03 0.09 -0.17 -0.04 7.74 7.66 2yuuA12 ALA 53 H 0.12 -0.03 -0.00 -0.55 8.40 7.94 2yuuA12 ALA 53 HA 0.08 0.30 0.93 -0.75 4.34 4.89 2yuuA12 ALA 53 HB3 0.16 -0.00 -0.01 -0.04 1.41 1.51 2yuuA12 ALA 54 H 0.00 0.32 0.12 -0.55 8.40 8.29 2yuuA12 ALA 54 HA -0.02 0.25 0.98 -0.75 4.34 4.80 2yuuA12 ALA 54 HB3 -0.30 0.02 0.04 -0.04 1.41 1.13 2yuuA12 ILE 55 H -0.15 0.84 0.44 -0.55 8.25 8.83 2yuuA12 ILE 55 HA -0.23 0.02 0.88 -0.75 4.18 4.10 2yuuA12 ILE 55 HB -0.15 -0.15 0.13 -0.04 1.89 1.68 2yuuA12 ILE 55 HG12 -0.46 0.05 -0.11 -0.04 1.49 0.92 2yuuA12 ILE 55 HG13 -0.18 0.04 -0.50 -0.04 1.21 0.53 2yuuA12 ILE 55 HG23 -0.15 0.08 -0.30 -0.04 0.93 0.52 2yuuA12 ILE 55 HD13 -0.56 0.00 -0.31 -0.04 0.88 -0.03 2yuuA12 HIS 56 H 0.02 0.04 0.21 -0.55 8.41 8.15 2yuuA12 HIS 56 HA -0.15 0.22 0.70 -0.75 4.63 4.64 2yuuA12 HIS 56 HB2 -0.10 -0.09 0.21 -0.04 3.26 3.24 2yuuA12 HIS 56 HB3 -0.09 0.04 0.12 -0.04 3.20 3.23 2yuuA12 HIS 56 HD2 -0.06 0.05 0.01 -0.04 6.97 6.93 2yuuA12 HIS 56 HE1 -0.14 0.17 0.05 -0.04 7.75 7.78 2yuuA12 LYS 57 H -0.13 0.30 0.22 -0.55 8.42 8.25 2yuuA12 LYS 57 HA -0.12 0.09 0.28 -0.75 4.32 3.81 2yuuA12 LYS 57 HB2 -0.31 0.21 0.19 -0.04 1.87 1.92 2yuuA12 LYS 57 HB3 -0.06 -0.02 0.01 -0.04 1.79 1.68 2yuuA12 LYS 57 HG2 0.21 -0.05 0.07 -0.04 1.46 1.64 2yuuA12 LYS 57 HG3 -0.50 0.09 0.04 -0.04 1.46 1.04 2yuuA12 LYS 57 HD2 -0.06 0.07 -0.02 -0.04 1.69 1.64 2yuuA12 LYS 57 HD3 0.03 -0.04 -0.06 -0.04 1.68 1.58 2yuuA12 LYS 57 HE2 0.07 -0.00 -0.02 -0.04 2.99 2.99 2yuuA12 LYS 57 HE3 0.21 -0.04 -0.02 -0.04 2.99 3.10 2yuuA12 LYS 58 H 0.03 -0.05 -0.59 -0.55 8.42 7.27 2yuuA12 LYS 58 HA 0.03 0.23 0.70 -0.75 4.32 4.52 2yuuA12 LYS 58 HB2 -0.01 0.08 0.03 -0.04 1.87 1.92 2yuuA12 LYS 58 HB3 -0.00 0.04 -0.00 -0.04 1.79 1.78 2yuuA12 LYS 58 HG2 -0.02 -0.13 -0.01 -0.04 1.46 1.27 2yuuA12 LYS 58 HG3 -0.05 0.03 -0.26 -0.04 1.46 1.14 2yuuA12 LYS 58 HD2 -0.11 0.02 -0.06 -0.04 1.69 1.50 2yuuA12 LYS 58 HD3 -0.05 0.06 -0.05 -0.04 1.68 1.60 2yuuA12 LYS 58 HE2 -0.06 -0.07 -0.02 -0.04 2.99 2.80 2yuuA12 LYS 58 HE3 -0.08 0.05 -0.03 -0.04 2.99 2.89 2yuuA12 CYS 59 H 0.03 0.06 -0.11 -0.55 8.50 7.93 2yuuA12 CYS 59 HA -0.04 0.16 0.41 -0.75 4.58 4.35 2yuuA12 CYS 59 HB2 -0.00 -0.05 0.26 -0.04 2.97 3.13 2yuuA12 CYS 59 HB3 -0.07 -0.01 0.14 -0.04 2.97 2.99 2yuuA12 ILE 60 H -0.01 0.24 -0.76 -0.55 8.25 7.16 2yuuA12 ILE 60 HA -0.24 0.02 0.34 -0.75 4.18 3.55 2yuuA12 ILE 60 HB 0.01 0.05 -0.04 -0.04 1.89 1.86 2yuuA12 ILE 60 HG12 -0.10 0.01 -0.08 -0.04 1.49 1.28 2yuuA12 ILE 60 HG13 -0.51 -0.07 -0.03 -0.04 1.21 0.57 2yuuA12 ILE 60 HG23 0.02 -0.00 -0.14 -0.04 0.93 0.77 2yuuA12 ILE 60 HD13 -0.42 0.00 -0.06 -0.04 0.88 0.36 2yuuA12 ASP 61 H -0.01 0.30 -0.24 -0.55 8.40 7.90 2yuuA12 ASP 61 HA 0.00 0.13 0.54 -0.75 4.63 4.55 2yuuA12 ASP 61 HB2 0.00 0.08 0.05 -0.04 2.71 2.81 2yuuA12 ASP 61 HB3 0.01 0.02 0.14 -0.04 2.70 2.83 2yuuA12 LYS 62 H -0.03 0.11 -0.88 -0.55 8.42 7.06 2yuuA12 LYS 62 HA -0.01 0.20 0.80 -0.75 4.32 4.56 2yuuA12 LYS 62 HB2 -0.04 -0.01 0.07 -0.04 1.87 1.85 2yuuA12 LYS 62 HB3 -0.03 0.00 0.03 -0.04 1.79 1.75 2yuuA12 LYS 62 HG2 -0.02 0.02 -0.23 -0.04 1.46 1.19 2yuuA12 LYS 62 HG3 -0.04 -0.11 -0.09 -0.04 1.46 1.18 2yuuA12 LYS 62 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 2yuuA12 LYS 62 HD3 -0.02 0.09 -0.08 -0.04 1.68 1.63 2yuuA12 LYS 62 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.84 2yuuA12 LYS 62 HE3 -0.04 -0.06 -0.07 -0.04 2.99 2.79 2yuuA12 ILE 63 H -0.04 0.11 -0.14 -0.55 8.25 7.63 2yuuA12 ILE 63 HA -0.02 -0.03 0.35 -0.75 4.18 3.73 2yuuA12 ILE 63 HB 0.00 0.12 0.04 -0.04 1.89 2.00 2yuuA12 ILE 63 HG12 -0.07 -0.06 -0.03 -0.04 1.49 1.29 2yuuA12 ILE 63 HG13 -0.12 0.20 0.10 -0.04 1.21 1.35 2yuuA12 ILE 63 HG23 0.04 -0.03 -0.26 -0.04 0.93 0.64 2yuuA12 ILE 63 HD13 -0.25 -0.03 -0.05 -0.04 0.88 0.51 2yuuA12 ILE 64 H 0.02 0.12 0.07 -0.55 8.25 7.91 2yuuA12 ILE 64 HA 0.03 0.13 0.82 -0.75 4.18 4.41 2yuuA12 ILE 64 HB 0.01 -0.03 0.15 -0.04 1.89 1.99 2yuuA12 ILE 64 HG12 0.01 -0.03 -0.02 -0.04 1.49 1.41 2yuuA12 ILE 64 HG13 0.01 0.25 -0.65 -0.04 1.21 0.78 2yuuA12 ILE 64 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 2yuuA12 ILE 64 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 2yuuA12 GLY 65 H 0.06 0.24 0.09 -0.55 8.43 8.27 2yuuA12 GLY 65 HA2 0.04 0.02 0.28 -0.51 4.01 3.84 2yuuA12 GLY 65 HA3 0.06 0.16 0.86 -0.51 4.01 4.58 2yuuA12 ARG 66 H 0.06 0.18 0.16 -0.55 8.46 8.31 2yuuA12 ARG 66 HA 0.05 0.51 0.90 -0.75 4.34 5.05 2yuuA12 ARG 66 HB2 -0.02 -0.03 -0.04 -0.04 1.90 1.77 2yuuA12 ARG 66 HB3 -0.07 0.01 0.13 -0.04 1.80 1.83 2yuuA12 ARG 66 HG2 -0.00 0.06 -0.08 -0.04 1.67 1.60 2yuuA12 ARG 66 HG3 0.02 -0.14 -0.54 -0.04 1.67 0.96 2yuuA12 ARG 66 HD2 -0.03 0.04 -0.04 -0.04 3.22 3.15 2yuuA12 ARG 66 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.09 2yuuA12 CYS 67 H -0.31 0.31 0.15 -0.55 8.50 8.10 2yuuA12 CYS 67 HA -0.55 0.01 0.64 -0.75 4.58 3.93 2yuuA12 CYS 67 HB2 -1.66 -0.01 -0.12 -0.04 2.97 1.15 2yuuA12 CYS 67 HB3 -0.49 0.22 0.15 -0.04 2.97 2.81 2yuuA12 THR 68 H -0.07 0.14 0.18 -0.55 8.28 7.97 2yuuA12 THR 68 HA -0.06 0.20 0.59 -0.75 4.39 4.36 2yuuA12 THR 68 HB -0.01 0.05 0.08 -0.04 4.32 4.40 2yuuA12 THR 68 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 2yuuA12 GLY 69 H -0.12 -0.05 -0.24 -0.55 8.43 7.47 2yuuA12 GLY 69 HA2 -0.05 0.26 0.66 -0.51 4.01 4.37 2yuuA12 GLY 69 HA3 -0.06 -0.03 0.11 -0.51 4.01 3.52 2yuuA12 THR 70 H -0.08 0.37 -0.57 -0.55 8.28 7.45 2yuuA12 THR 70 HA -0.10 0.15 0.83 -0.75 4.39 4.51 2yuuA12 THR 70 HB -0.10 0.01 -0.03 -0.04 4.32 4.16 2yuuA12 THR 70 HG23 -0.19 -0.02 -0.17 -0.04 1.22 0.80 2yuuA12 ALA 71 H -0.05 0.18 -0.12 -0.55 8.40 7.86 2yuuA12 ALA 71 HA -0.03 0.03 0.39 -0.75 4.34 3.98 2yuuA12 ALA 71 HB3 -0.02 0.01 0.07 -0.04 1.41 1.42 2yuuA12 ALA 72 H -0.03 0.27 0.30 -0.55 8.40 8.39 2yuuA12 ALA 72 HA -0.02 0.02 0.42 -0.75 4.34 4.01 2yuuA12 ALA 72 HB3 -0.03 0.01 -0.22 -0.04 1.41 1.13 2yuuA12 ASN 73 H -0.01 0.15 0.06 -0.55 8.53 8.19 2yuuA12 ASN 73 HA -0.01 0.20 0.83 -0.75 4.76 5.03 2yuuA12 ASN 73 HB2 -0.01 -0.03 0.06 -0.04 2.88 2.87 2yuuA12 ASN 73 HB3 -0.01 -0.02 0.22 -0.04 2.79 2.94 2yuuA12 ASN 73 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.96 2yuuA12 ASN 73 HD22 -0.00 -0.02 -0.06 -0.04 7.74 7.62 2yuuA12 SER 74 H -0.01 0.29 0.02 -0.55 8.46 8.21 2yuuA12 SER 74 HA -0.01 0.08 0.67 -0.75 4.49 4.48 2yuuA12 SER 74 HB2 -0.02 -0.01 -0.01 -0.04 3.95 3.88 2yuuA12 SER 74 HB3 -0.01 0.15 0.01 -0.04 3.93 4.03 2yuuA12 ARG 75 H -0.01 0.05 0.13 -0.55 8.46 8.07 2yuuA12 ARG 75 HA -0.01 -0.03 0.34 -0.75 4.34 3.89 2yuuA12 ARG 75 HB2 -0.01 0.02 0.07 -0.04 1.90 1.95 2yuuA12 ARG 75 HB3 -0.00 -0.00 -0.01 -0.04 1.80 1.74 2yuuA12 ARG 75 HG2 -0.00 -0.02 0.09 -0.04 1.67 1.70 2yuuA12 ARG 75 HG3 -0.00 -0.00 0.10 -0.04 1.67 1.72 2yuuA12 ARG 75 HD2 -0.00 0.03 0.00 -0.04 3.22 3.21 2yuuA12 ARG 75 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 2yuuA12 ASP 76 H -0.00 -0.04 0.20 -0.55 8.40 8.01 2yuuA12 ASP 76 HA -0.01 0.24 0.81 -0.75 4.63 4.92 2yuuA12 ASP 76 HB2 -0.00 0.04 0.08 -0.04 2.71 2.78 2yuuA12 ASP 76 HB3 -0.00 -0.10 0.13 -0.04 2.70 2.69 2yuuA12 THR 77 H -0.00 -0.10 0.12 -0.55 8.28 7.74 2yuuA12 THR 77 HA -0.00 0.02 0.35 -0.75 4.39 4.00 2yuuA12 THR 77 HB -0.00 -0.03 0.14 -0.04 4.32 4.39 2yuuA12 THR 77 HG23 -0.00 0.00 -0.09 -0.04 1.22 1.09 2yuuA12 SER 78 H -0.00 0.20 0.24 -0.55 8.46 8.36 2yuuA12 SER 78 HA -0.00 0.08 0.43 -0.75 4.49 4.24 2yuuA12 SER 78 HB2 -0.00 -0.03 -0.06 -0.04 3.95 3.81 2yuuA12 SER 78 HB3 -0.00 -0.15 0.12 -0.04 3.93 3.86 2yuuA12 GLY 79 H -0.00 0.14 0.01 -0.55 8.43 8.03 2yuuA12 GLY 79 HA2 -0.00 0.19 0.71 -0.51 4.01 4.40 2yuuA12 GLY 79 HA3 -0.00 -0.01 0.33 -0.51 4.01 3.82 2yuuA12 PRO 80 HA -0.00 0.03 0.47 -0.51 4.44 4.43 2yuuA12 PRO 80 HB2 -0.00 0.03 -0.04 -0.04 2.28 2.24 2yuuA12 PRO 80 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 2yuuA12 PRO 80 HG2 -0.00 0.04 0.10 -0.04 2.03 2.12 2yuuA12 PRO 80 HG3 -0.00 0.05 0.03 -0.04 2.03 2.07 2yuuA12 PRO 80 HD2 -0.00 0.16 0.00 -0.04 3.68 3.80 2yuuA12 PRO 80 HD3 -0.00 0.05 -0.05 -0.04 3.65 3.61 2yuuA12 SER 81 H 0.00 0.18 0.15 -0.55 8.46 8.25 2yuuA12 SER 81 HA 0.00 0.13 0.83 -0.75 4.49 4.70 2yuuA12 SER 81 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 2yuuA12 SER 81 HB3 0.00 -0.03 0.01 -0.04 3.93 3.87 2yuuA12 SER 82 H 0.00 0.32 0.14 -0.55 8.46 8.37 2yuuA12 SER 82 HA 0.00 0.07 0.44 -0.75 4.49 4.24 2yuuA12 SER 82 HB2 0.00 -0.07 -0.24 -0.04 3.95 3.59 2yuuA12 SER 82 HB3 0.00 0.07 0.02 -0.04 3.93 3.98 2yuuA12 GLY 83 H 0.00 0.19 0.06 -0.55 8.43 8.13 2yuuA12 GLY 83 HA2 0.00 0.24 0.63 -0.51 4.01 4.37 2yuuA12 GLY 83 HA3 0.00 0.07 0.16 -0.51 4.01 3.72