============================================================================= 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 6.058 -4.201 -4.015 -99.200 -91.000 TYR 14 0.840 5.789 -13.564 -3.656 -99.200 -91.000 HIS 18 0.900 0.719 -9.440 3.986 -99.200 -91.000 PHE 20 1.000 1.604 -5.689 1.730 -99.200 -91.000 PHE 24 1.000 -3.251 7.578 -8.286 -99.200 -91.000 PHE 25 1.000 -4.315 2.643 -2.962 -99.200 -91.000 PHE 30 1.000 -8.351 3.022 9.266 -99.200 -91.000 PHE 37 1.000 -5.933 12.045 7.147 -99.200 -91.000 TRP 39 1.040 -4.893 12.190 -1.572 -99.200 -91.000 TRP6 39 1.020 -5.187 11.627 -3.845 -99.200 -91.000 TYR 46 0.840 4.356 -0.239 -2.237 -99.200 -91.000 HIS 56 0.900 -0.020 5.579 4.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuuA4 GLY 1 HA2 0.00 -0.06 0.19 -0.51 4.01 3.64 2yuuA4 GLY 1 HA3 0.00 -0.05 0.12 -0.51 4.01 3.58 2yuuA4 SER 2 H 0.00 0.13 0.01 -0.55 8.46 8.06 2yuuA4 SER 2 HA 0.00 0.03 0.50 -0.75 4.49 4.27 2yuuA4 SER 2 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 2yuuA4 SER 2 HB3 0.00 0.23 -0.03 -0.04 3.93 4.09 2yuuA4 SER 3 H 0.00 0.25 0.18 -0.55 8.46 8.34 2yuuA4 SER 3 HA 0.00 0.19 0.83 -0.75 4.49 4.76 2yuuA4 SER 3 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 2yuuA4 SER 3 HB3 0.00 0.05 -0.09 -0.04 3.93 3.85 2yuuA4 GLY 4 H 0.00 0.17 0.14 -0.55 8.43 8.20 2yuuA4 GLY 4 HA2 0.01 -0.00 0.37 -0.51 4.01 3.87 2yuuA4 GLY 4 HA3 0.01 0.18 0.68 -0.51 4.01 4.37 2yuuA4 SER 5 H 0.01 0.27 0.21 -0.55 8.46 8.40 2yuuA4 SER 5 HA 0.01 0.12 0.54 -0.75 4.49 4.40 2yuuA4 SER 5 HB2 0.01 0.03 0.09 -0.04 3.95 4.03 2yuuA4 SER 5 HB3 0.01 0.13 -0.08 -0.04 3.93 3.94 2yuuA4 SER 6 H 0.01 0.31 0.22 -0.55 8.46 8.45 2yuuA4 SER 6 HA 0.01 0.09 0.51 -0.75 4.49 4.35 2yuuA4 SER 6 HB2 0.01 -0.06 0.11 -0.04 3.95 3.97 2yuuA4 SER 6 HB3 0.01 0.13 -0.15 -0.04 3.93 3.88 2yuuA4 GLY 7 H 0.01 0.10 0.08 -0.55 8.43 8.08 2yuuA4 GLY 7 HA2 0.01 0.00 0.37 -0.51 4.01 3.88 2yuuA4 GLY 7 HA3 0.01 0.23 0.96 -0.51 4.01 4.71 2yuuA4 LYS 8 H 0.02 0.20 0.17 -0.55 8.42 8.25 2yuuA4 LYS 8 HA 0.01 0.16 0.83 -0.75 4.32 4.56 2yuuA4 LYS 8 HB2 0.02 -0.08 0.00 -0.04 1.87 1.77 2yuuA4 LYS 8 HB3 0.02 0.12 -0.05 -0.04 1.79 1.83 2yuuA4 LYS 8 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 2yuuA4 LYS 8 HG3 0.01 0.14 -0.28 -0.04 1.46 1.29 2yuuA4 LYS 8 HD2 0.01 -0.06 -0.10 -0.04 1.69 1.51 2yuuA4 LYS 8 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 2yuuA4 LYS 8 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2yuuA4 LYS 8 HE3 0.01 0.01 -0.10 -0.04 2.99 2.87 2yuuA4 GLN 9 H 0.01 0.14 0.14 -0.55 8.47 8.21 2yuuA4 GLN 9 HA 0.02 0.09 0.58 -0.75 4.36 4.29 2yuuA4 GLN 9 HB2 0.01 -0.01 0.03 -0.04 2.15 2.13 2yuuA4 GLN 9 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 2yuuA4 GLN 9 HG2 0.01 0.01 -0.03 -0.04 2.40 2.35 2yuuA4 GLN 9 HG3 0.00 0.01 -0.01 -0.04 2.39 2.36 2yuuA4 GLN 9 HE21 0.01 -0.00 0.11 -0.04 6.97 7.05 2yuuA4 GLN 9 HE22 0.01 0.05 0.09 -0.04 7.69 7.80 2yuuA4 ALA 10 H 0.03 0.18 0.08 -0.55 8.40 8.14 2yuuA4 ALA 10 HA 0.03 0.06 0.64 -0.75 4.34 4.33 2yuuA4 ALA 10 HB3 0.05 0.03 -0.08 -0.04 1.41 1.37 2yuuA4 LYS 11 H 0.03 0.13 0.09 -0.55 8.42 8.11 2yuuA4 LYS 11 HA -0.01 -0.02 0.39 -0.75 4.32 3.93 2yuuA4 LYS 11 HB2 -0.01 0.01 0.14 -0.04 1.87 1.97 2yuuA4 LYS 11 HB3 0.05 -0.02 0.16 -0.04 1.79 1.93 2yuuA4 LYS 11 HG2 -0.12 -0.02 -0.33 -0.04 1.46 0.95 2yuuA4 LYS 11 HG3 -0.13 0.04 -0.04 -0.04 1.46 1.29 2yuuA4 LYS 11 HD2 -0.14 0.01 -0.05 -0.04 1.69 1.47 2yuuA4 LYS 11 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 2yuuA4 LYS 11 HE2 0.13 -0.04 -0.05 -0.04 2.99 2.99 2yuuA4 LYS 11 HE3 0.05 0.01 -0.03 -0.04 2.99 2.99 2yuuA4 ILE 12 H 0.00 0.07 0.26 -0.55 8.25 8.02 2yuuA4 ILE 12 HA 0.24 0.27 0.96 -0.75 4.18 4.89 2yuuA4 ILE 12 HB 0.20 -0.07 0.02 -0.04 1.89 2.00 2yuuA4 ILE 12 HG12 0.11 0.11 -0.04 -0.04 1.49 1.63 2yuuA4 ILE 12 HG13 0.07 -0.03 0.10 -0.04 1.21 1.30 2yuuA4 ILE 12 HG23 0.21 -0.00 -0.12 -0.04 0.93 0.98 2yuuA4 ILE 12 HD13 0.13 -0.03 0.02 -0.04 0.88 0.96 2yuuA4 HIS 13 H 0.40 0.62 0.03 -0.55 8.41 8.91 2yuuA4 HIS 13 HA 0.07 0.16 0.83 -0.75 4.63 4.93 2yuuA4 HIS 13 HB2 0.10 -0.11 0.18 -0.04 3.26 3.39 2yuuA4 HIS 13 HB3 0.00 0.00 0.00 -0.04 3.20 3.16 2yuuA4 HIS 13 HD2 -0.26 -0.00 -0.06 -0.04 6.97 6.61 2yuuA4 HIS 13 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.66 2yuuA4 TYR 14 H 0.25 0.26 0.03 -0.55 8.29 8.28 2yuuA4 TYR 14 HA 0.04 0.48 0.51 -0.75 4.56 4.84 2yuuA4 TYR 14 HB2 0.01 0.00 0.17 -0.04 3.06 3.20 2yuuA4 TYR 14 HB3 0.02 -0.03 0.22 -0.04 2.98 3.14 2yuuA4 TYR 14 HD2 0.01 -0.08 -0.16 -0.04 7.15 6.88 2yuuA4 TYR 14 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.75 2yuuA4 ILE 15 H 0.25 0.65 -0.31 -0.55 8.25 8.29 2yuuA4 ILE 15 HA 0.14 0.16 0.68 -0.75 4.18 4.41 2yuuA4 ILE 15 HB 0.34 -0.03 0.02 -0.04 1.89 2.18 2yuuA4 ILE 15 HG12 0.08 0.09 -0.07 -0.04 1.49 1.55 2yuuA4 ILE 15 HG13 0.11 0.04 -0.07 -0.04 1.21 1.25 2yuuA4 ILE 15 HG23 0.17 0.02 -0.20 -0.04 0.93 0.88 2yuuA4 ILE 15 HD13 0.15 -0.04 -0.18 -0.04 0.88 0.78 2yuuA4 LYS 16 H 0.12 0.22 0.14 -0.55 8.42 8.34 2yuuA4 LYS 16 HA 0.09 0.09 0.30 -0.75 4.32 4.05 2yuuA4 LYS 16 HB2 0.32 -0.05 -0.28 -0.04 1.87 1.81 2yuuA4 LYS 16 HB3 0.19 0.27 0.23 -0.04 1.79 2.44 2yuuA4 LYS 16 HG2 0.11 -0.12 -0.09 -0.04 1.46 1.31 2yuuA4 LYS 16 HG3 0.10 -0.04 -0.25 -0.04 1.46 1.23 2yuuA4 LYS 16 HD2 0.07 0.22 -0.19 -0.04 1.69 1.75 2yuuA4 LYS 16 HD3 0.07 -0.10 0.01 -0.04 1.68 1.63 2yuuA4 LYS 16 HE2 0.05 -0.12 -0.01 -0.04 2.99 2.87 2yuuA4 LYS 16 HE3 0.04 0.28 -0.06 -0.04 2.99 3.21 2yuuA4 ASN 17 H 0.06 0.07 -0.87 -0.55 8.53 7.24 2yuuA4 ASN 17 HA -0.11 0.04 0.16 -0.75 4.76 4.10 2yuuA4 ASN 17 HB2 -0.04 -0.02 -0.37 -0.04 2.88 2.41 2yuuA4 ASN 17 HB3 -0.15 -0.03 0.38 -0.04 2.79 2.96 2yuuA4 ASN 17 HD21 -0.09 0.05 0.02 -0.04 7.03 6.97 2yuuA4 ASN 17 HD22 -0.08 -0.03 -0.04 -0.04 7.74 7.55 2yuuA4 HIS 18 H 0.03 0.31 -0.20 -0.55 8.41 8.00 2yuuA4 HIS 18 HA -0.30 0.13 0.84 -0.75 4.63 4.55 2yuuA4 HIS 18 HB2 -0.30 0.30 0.12 -0.04 3.26 3.33 2yuuA4 HIS 18 HB3 -1.21 -0.37 0.19 -0.04 3.20 1.78 2yuuA4 HIS 18 HD2 0.01 0.20 -0.28 -0.04 6.97 6.86 2yuuA4 HIS 18 HE1 -0.04 -0.01 -0.10 -0.04 7.75 7.55 2yuuA4 GLU 19 H -0.35 -0.00 0.12 -0.55 8.60 7.82 2yuuA4 GLU 19 HA 0.00 0.27 0.66 -0.75 4.29 4.47 2yuuA4 GLU 19 HB2 -0.12 -0.11 -0.01 -0.04 2.09 1.81 2yuuA4 GLU 19 HB3 -0.00 0.01 0.16 -0.04 1.99 2.12 2yuuA4 GLU 19 HG2 -0.06 0.04 -0.06 -0.04 2.34 2.22 2yuuA4 GLU 19 HG3 -0.05 0.05 -0.04 -0.04 2.34 2.26 2yuuA4 PHE 20 H -0.34 0.17 0.02 -0.55 8.34 7.64 2yuuA4 PHE 20 HA 0.03 -0.08 0.08 -0.75 4.62 3.90 2yuuA4 PHE 20 HB2 -0.21 0.05 0.12 -0.04 3.15 3.07 2yuuA4 PHE 20 HB3 -0.21 -0.01 -0.11 -0.04 3.06 2.70 2yuuA4 PHE 20 HD2 -0.03 0.00 -0.04 -0.04 7.28 7.18 2yuuA4 PHE 20 HE2 -0.18 0.11 -0.03 -0.04 7.38 7.23 2yuuA4 PHE 20 HZ -0.66 0.05 -0.08 -0.04 7.32 6.60 2yuuA4 ILE 21 H 0.18 0.53 0.27 -0.55 8.25 8.68 2yuuA4 ILE 21 HA 0.19 0.23 1.08 -0.75 4.18 4.93 2yuuA4 ILE 21 HB 0.11 -0.04 0.22 -0.04 1.89 2.15 2yuuA4 ILE 21 HG12 0.14 0.14 -0.01 -0.04 1.49 1.72 2yuuA4 ILE 21 HG13 0.11 0.18 0.02 -0.04 1.21 1.48 2yuuA4 ILE 21 HG23 0.10 0.01 -0.16 -0.04 0.93 0.84 2yuuA4 ILE 21 HD13 0.08 -0.02 0.02 -0.04 0.88 0.92 2yuuA4 ALA 22 H 0.22 0.25 0.15 -0.55 8.40 8.48 2yuuA4 ALA 22 HA 0.28 0.06 0.45 -0.75 4.34 4.38 2yuuA4 ALA 22 HB3 0.21 0.01 0.08 -0.04 1.41 1.68 2yuuA4 THR 23 H -0.02 0.35 0.31 -0.55 8.28 8.38 2yuuA4 THR 23 HA -0.06 0.14 0.75 -0.75 4.39 4.46 2yuuA4 THR 23 HB -0.00 0.15 -0.18 -0.04 4.32 4.25 2yuuA4 THR 23 HG23 -0.50 -0.03 -0.28 -0.04 1.22 0.38 2yuuA4 PHE 24 H -0.11 0.20 0.15 -0.55 8.34 8.02 2yuuA4 PHE 24 HA -0.42 0.09 0.94 -0.75 4.62 4.47 2yuuA4 PHE 24 HB2 -0.13 0.00 0.01 -0.04 3.15 2.99 2yuuA4 PHE 24 HB3 -0.11 0.01 0.05 -0.04 3.06 2.97 2yuuA4 PHE 24 HD2 -0.03 -0.07 -0.17 -0.04 7.28 6.97 2yuuA4 PHE 24 HE2 0.06 0.01 -0.07 -0.04 7.38 7.33 2yuuA4 PHE 24 HZ 0.05 0.04 0.01 -0.04 7.32 7.37 2yuuA4 PHE 25 H -0.78 0.18 0.17 -0.55 8.34 7.36 2yuuA4 PHE 25 HA 0.05 0.18 0.96 -0.75 4.62 5.05 2yuuA4 PHE 25 HB2 -0.02 0.02 -0.01 -0.04 3.15 3.10 2yuuA4 PHE 25 HB3 0.03 0.01 0.06 -0.04 3.06 3.12 2yuuA4 PHE 25 HD2 -0.11 0.02 -0.07 -0.04 7.28 7.08 2yuuA4 PHE 25 HE2 -0.08 -0.08 -0.15 -0.04 7.38 7.03 2yuuA4 PHE 25 HZ -0.02 -0.03 -0.50 -0.04 7.32 6.73 2yuuA4 GLY 26 H 0.23 0.12 0.16 -0.55 8.43 8.40 2yuuA4 GLY 26 HA2 0.36 0.19 0.72 -0.51 4.01 4.77 2yuuA4 GLY 26 HA3 0.16 0.03 0.31 -0.51 4.01 4.00 2yuuA4 GLN 27 H 0.14 -0.03 0.07 -0.55 8.47 8.10 2yuuA4 GLN 27 HA -0.15 0.29 0.88 -0.75 4.36 4.63 2yuuA4 GLN 27 HB2 0.04 -0.08 0.02 -0.04 2.15 2.10 2yuuA4 GLN 27 HB3 0.01 0.08 -0.08 -0.04 2.02 1.99 2yuuA4 GLN 27 HG2 -0.02 -0.05 -0.15 -0.04 2.40 2.13 2yuuA4 GLN 27 HG3 -0.01 0.02 -0.04 -0.04 2.39 2.32 2yuuA4 GLN 27 HE21 -0.18 0.09 -0.17 -0.04 6.97 6.67 2yuuA4 GLN 27 HE22 -0.22 -0.01 0.04 -0.04 7.69 7.45 2yuuA4 PRO 28 HA 0.25 -0.12 0.42 -0.51 4.44 4.48 2yuuA4 PRO 28 HB2 0.24 0.05 0.18 -0.04 2.28 2.71 2yuuA4 PRO 28 HB3 0.19 0.05 0.11 -0.04 2.02 2.33 2yuuA4 PRO 28 HG2 0.06 0.04 0.11 -0.04 2.03 2.20 2yuuA4 PRO 28 HG3 0.00 0.07 0.09 -0.04 2.03 2.16 2yuuA4 PRO 28 HD2 -0.05 0.10 0.15 -0.04 3.68 3.84 2yuuA4 PRO 28 HD3 -0.19 0.20 0.17 -0.04 3.65 3.78 2yuuA4 THR 29 H 0.01 0.31 0.26 -0.55 8.28 8.31 2yuuA4 THR 29 HA 0.01 0.10 0.30 -0.75 4.39 4.05 2yuuA4 THR 29 HB -0.36 -0.07 -0.06 -0.04 4.32 3.79 2yuuA4 THR 29 HG23 -0.12 0.05 -0.00 -0.04 1.22 1.10 2yuuA4 PHE 30 H 0.09 0.15 0.12 -0.55 8.34 8.14 2yuuA4 PHE 30 HA -0.07 0.14 0.77 -0.75 4.62 4.70 2yuuA4 PHE 30 HB2 -0.04 0.01 0.05 -0.04 3.15 3.13 2yuuA4 PHE 30 HB3 -0.04 -0.02 0.19 -0.04 3.06 3.14 2yuuA4 PHE 30 HD2 -0.06 -0.05 -0.05 -0.04 7.28 7.08 2yuuA4 PHE 30 HE2 -0.06 0.03 0.01 -0.04 7.38 7.32 2yuuA4 PHE 30 HZ -0.05 -0.00 0.01 -0.04 7.32 7.24 2yuuA4 CYS 31 H -0.30 0.27 0.11 -0.55 8.50 8.03 2yuuA4 CYS 31 HA -0.22 0.45 0.53 -0.75 4.58 4.59 2yuuA4 CYS 31 HB2 -0.00 0.19 0.16 -0.04 2.97 3.28 2yuuA4 CYS 31 HB3 -0.20 -0.28 0.21 -0.04 2.97 2.67 2yuuA4 SER 32 H -0.15 0.08 0.26 -0.55 8.46 8.11 2yuuA4 SER 32 HA -0.18 0.31 0.83 -0.75 4.49 4.70 2yuuA4 SER 32 HB2 -0.03 0.08 0.04 -0.04 3.95 4.00 2yuuA4 SER 32 HB3 -0.04 -0.11 0.04 -0.04 3.93 3.78 2yuuA4 VAL 33 H -0.10 -0.13 0.14 -0.55 8.24 7.59 2yuuA4 VAL 33 HA -0.06 0.22 0.55 -0.75 4.13 4.08 2yuuA4 VAL 33 HB -0.07 -0.26 0.24 -0.04 2.12 1.99 2yuuA4 VAL 33 HG13 -0.06 0.05 -0.14 -0.04 0.97 0.78 2yuuA4 VAL 33 HG23 -0.07 0.03 0.01 -0.04 0.95 0.88 2yuuA4 CYS 34 H -0.10 -0.11 0.09 -0.55 8.50 7.83 2yuuA4 CYS 34 HA -0.10 0.27 0.60 -0.75 4.58 4.59 2yuuA4 CYS 34 HB2 -0.16 0.11 0.01 -0.04 2.97 2.89 2yuuA4 CYS 34 HB3 -0.15 -0.02 0.04 -0.04 2.97 2.79 2yuuA4 LYS 35 H -0.23 -0.24 -0.30 -0.55 8.42 7.10 2yuuA4 LYS 35 HA -0.82 0.21 0.16 -0.75 4.32 3.11 2yuuA4 LYS 35 HB2 -0.16 0.24 0.08 -0.04 1.87 1.99 2yuuA4 LYS 35 HB3 -0.48 -0.02 0.12 -0.04 1.79 1.36 2yuuA4 LYS 35 HG2 -0.44 0.15 -0.14 -0.04 1.46 0.98 2yuuA4 LYS 35 HG3 -0.22 -0.11 -0.89 -0.04 1.46 0.20 2yuuA4 LYS 35 HD2 -0.03 0.02 -0.16 -0.04 1.69 1.48 2yuuA4 LYS 35 HD3 0.11 -0.05 -0.06 -0.04 1.68 1.65 2yuuA4 LYS 35 HE2 0.04 -0.07 -0.02 -0.04 2.99 2.89 2yuuA4 LYS 35 HE3 -0.02 0.05 -0.02 -0.04 2.99 2.96 2yuuA4 ASP 36 H -0.14 -0.12 -0.07 -0.55 8.40 7.53 2yuuA4 ASP 36 HA -0.33 0.30 0.87 -0.75 4.63 4.71 2yuuA4 ASP 36 HB2 -0.16 0.08 -0.22 -0.04 2.71 2.37 2yuuA4 ASP 36 HB3 -0.15 -0.05 -0.14 -0.04 2.70 2.32 2yuuA4 PHE 37 H -0.69 0.16 0.08 -0.55 8.34 7.34 2yuuA4 PHE 37 HA 0.11 0.12 0.35 -0.75 4.62 4.45 2yuuA4 PHE 37 HB2 0.14 0.05 0.18 -0.04 3.15 3.48 2yuuA4 PHE 37 HB3 0.15 -0.00 0.10 -0.04 3.06 3.27 2yuuA4 PHE 37 HD2 0.07 0.01 0.07 -0.04 7.28 7.38 2yuuA4 PHE 37 HE2 0.04 0.02 0.03 -0.04 7.38 7.43 2yuuA4 PHE 37 HZ 0.04 0.02 0.03 -0.04 7.32 7.36 2yuuA4 VAL 38 H 0.06 0.60 0.34 -0.55 8.24 8.69 2yuuA4 VAL 38 HA -0.49 -0.07 0.26 -0.75 4.13 3.08 2yuuA4 VAL 38 HB -0.23 -0.11 0.03 -0.04 2.12 1.77 2yuuA4 VAL 38 HG13 -0.68 -0.03 -0.20 -0.04 0.97 0.03 2yuuA4 VAL 38 HG23 -0.25 -0.01 -0.35 -0.04 0.95 0.30 2yuuA4 TRP 39 H 0.26 -0.07 -0.34 -0.55 7.97 7.27 2yuuA4 TRP 39 HA -0.05 -0.00 0.22 -0.75 4.62 4.03 2yuuA4 TRP 39 HB2 0.01 -0.05 -0.24 -0.04 3.23 2.91 2yuuA4 TRP 39 HB3 0.05 -0.03 -0.05 -0.04 3.23 3.16 2yuuA4 TRP 39 HD1 -0.02 -0.04 -0.17 -0.04 7.22 6.95 2yuuA4 TRP 39 HE1 -0.00 -0.04 -0.15 -0.04 10.20 9.96 2yuuA4 TRP 39 HE3 -0.06 -0.08 -0.25 -0.04 7.59 7.16 2yuuA4 TRP 39 HZ2 0.04 -0.07 -0.03 -0.04 7.44 7.34 2yuuA4 TRP 39 HZ3 -0.05 0.09 0.19 -0.04 7.13 7.32 2yuuA4 TRP 39 HH2 0.14 -0.06 0.04 -0.04 7.19 7.27 2yuuA4 GLY 40 H -0.87 0.14 0.18 -0.55 8.43 7.34 2yuuA4 GLY 40 HA2 -0.49 0.16 0.90 -0.51 4.01 4.07 2yuuA4 GLY 40 HA3 -0.43 0.10 0.29 -0.51 4.01 3.46 2yuuA4 LEU 41 H -0.33 0.01 0.15 -0.55 8.37 7.65 2yuuA4 LEU 41 HA -0.37 0.26 0.91 -0.75 4.35 4.40 2yuuA4 LEU 41 HB2 -0.17 0.01 -0.06 -0.04 1.64 1.37 2yuuA4 LEU 41 HB3 -0.10 -0.04 0.07 -0.04 1.64 1.53 2yuuA4 LEU 41 HG 0.03 -0.01 -0.03 -0.04 1.64 1.59 2yuuA4 LEU 41 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.80 2yuuA4 LEU 41 HD23 0.15 0.02 -0.01 -0.04 0.89 1.01 2yuuA4 ASN 42 H -0.13 -0.01 0.17 -0.55 8.53 8.01 2yuuA4 ASN 42 HA -0.05 0.11 0.46 -0.75 4.76 4.53 2yuuA4 ASN 42 HB2 -0.07 -0.07 0.21 -0.04 2.88 2.91 2yuuA4 ASN 42 HB3 -0.04 0.05 0.01 -0.04 2.79 2.77 2yuuA4 ASN 42 HD21 -0.04 -0.01 0.06 -0.04 7.03 7.00 2yuuA4 ASN 42 HD22 -0.02 0.03 0.03 -0.04 7.74 7.74 2yuuA4 LYS 43 H -0.12 0.07 0.00 -0.55 8.42 7.82 2yuuA4 LYS 43 HA -0.04 0.16 0.67 -0.75 4.32 4.36 2yuuA4 LYS 43 HB2 -0.09 0.00 0.01 -0.04 1.87 1.76 2yuuA4 LYS 43 HB3 -0.05 0.02 0.08 -0.04 1.79 1.79 2yuuA4 LYS 43 HG2 -0.03 0.22 -0.28 -0.04 1.46 1.33 2yuuA4 LYS 43 HG3 -0.05 -0.19 -0.40 -0.04 1.46 0.78 2yuuA4 LYS 43 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.55 2yuuA4 LYS 43 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.62 2yuuA4 LYS 43 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 2yuuA4 LYS 43 HE3 -0.02 0.02 -0.07 -0.04 2.99 2.88 2yuuA4 GLN 44 H -0.03 0.11 0.07 -0.55 8.47 8.08 2yuuA4 GLN 44 HA -0.24 0.04 0.38 -0.75 4.36 3.79 2yuuA4 GLN 44 HB2 -0.22 0.11 0.29 -0.04 2.15 2.29 2yuuA4 GLN 44 HB3 0.13 -0.02 0.10 -0.04 2.02 2.19 2yuuA4 GLN 44 HG2 -0.13 0.10 -0.24 -0.04 2.40 2.08 2yuuA4 GLN 44 HG3 -0.03 -0.01 -0.17 -0.04 2.39 2.14 2yuuA4 GLN 44 HE21 0.15 0.01 -0.05 -0.04 6.97 7.04 2yuuA4 GLN 44 HE22 0.04 0.03 0.00 -0.04 7.69 7.72 2yuuA4 GLY 45 H 0.02 0.12 0.20 -0.55 8.43 8.22 2yuuA4 GLY 45 HA2 -0.35 0.06 0.91 -0.51 4.01 4.12 2yuuA4 GLY 45 HA3 -0.04 0.05 0.42 -0.51 4.01 3.93 2yuuA4 TYR 46 H -0.07 0.68 0.31 -0.55 8.29 8.66 2yuuA4 TYR 46 HA 0.03 0.21 0.86 -0.75 4.56 4.91 2yuuA4 TYR 46 HB2 -0.26 -0.02 -0.08 -0.04 3.06 2.66 2yuuA4 TYR 46 HB3 -0.14 -0.07 -0.13 -0.04 2.98 2.60 2yuuA4 TYR 46 HD2 -0.18 0.00 -0.19 -0.04 7.15 6.74 2yuuA4 TYR 46 HE2 -0.04 0.05 -0.02 -0.04 6.85 6.81 2yuuA4 LYS 47 H 0.30 0.40 0.07 -0.55 8.42 8.64 2yuuA4 LYS 47 HA 0.27 0.24 0.70 -0.75 4.32 4.78 2yuuA4 LYS 47 HB2 0.47 0.02 -0.24 -0.04 1.87 2.08 2yuuA4 LYS 47 HB3 0.29 0.11 -0.03 -0.04 1.79 2.11 2yuuA4 LYS 47 HG2 0.18 0.03 -0.41 -0.04 1.46 1.22 2yuuA4 LYS 47 HG3 0.17 -0.11 -0.32 -0.04 1.46 1.16 2yuuA4 LYS 47 HD2 0.30 -0.04 -0.15 -0.04 1.69 1.77 2yuuA4 LYS 47 HD3 0.31 0.03 -0.14 -0.04 1.68 1.84 2yuuA4 LYS 47 HE2 0.12 0.03 -0.13 -0.04 2.99 2.97 2yuuA4 LYS 47 HE3 0.10 0.01 -0.15 -0.04 2.99 2.91 2yuuA4 CYS 48 H 0.29 0.38 0.10 -0.55 8.50 8.71 2yuuA4 CYS 48 HA 0.02 0.12 0.41 -0.75 4.58 4.37 2yuuA4 CYS 48 HB2 -0.30 0.19 0.18 -0.04 2.97 3.01 2yuuA4 CYS 48 HB3 0.01 -0.25 0.26 -0.04 2.97 2.95 2yuuA4 ARG 49 H 0.03 0.35 0.16 -0.55 8.46 8.45 2yuuA4 ARG 49 HA 0.05 0.16 0.48 -0.75 4.34 4.28 2yuuA4 ARG 49 HB2 0.04 0.05 0.20 -0.04 1.90 2.14 2yuuA4 ARG 49 HB3 0.06 0.06 0.12 -0.04 1.80 2.00 2yuuA4 ARG 49 HG2 0.05 0.12 0.14 -0.04 1.67 1.95 2yuuA4 ARG 49 HG3 0.01 -0.07 -0.06 -0.04 1.67 1.51 2yuuA4 ARG 49 HD2 0.05 0.02 0.05 -0.04 3.22 3.29 2yuuA4 ARG 49 HD3 0.05 0.02 0.03 -0.04 3.22 3.28 2yuuA4 GLN 50 H -0.02 -0.28 -0.78 -0.55 8.47 6.85 2yuuA4 GLN 50 HA -0.02 0.34 0.95 -0.75 4.36 4.87 2yuuA4 GLN 50 HB2 -0.10 -0.28 0.09 -0.04 2.15 1.82 2yuuA4 GLN 50 HB3 -0.08 0.38 0.09 -0.04 2.02 2.37 2yuuA4 GLN 50 HG2 -0.05 -0.14 -0.29 -0.04 2.40 1.87 2yuuA4 GLN 50 HG3 -0.12 -0.05 -0.08 -0.04 2.39 2.09 2yuuA4 GLN 50 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 2yuuA4 GLN 50 HE22 -0.01 0.04 -0.13 -0.04 7.69 7.54 2yuuA4 CYS 51 H -0.02 -0.11 0.09 -0.55 8.50 7.91 2yuuA4 CYS 51 HA 0.00 0.31 0.80 -0.75 4.58 4.94 2yuuA4 CYS 51 HB2 0.04 0.14 0.09 -0.04 2.97 3.20 2yuuA4 CYS 51 HB3 -0.02 -0.21 0.11 -0.04 2.97 2.82 2yuuA4 ASN 52 H 0.03 -0.04 -0.05 -0.55 8.53 7.92 2yuuA4 ASN 52 HA 0.08 0.21 0.32 -0.75 4.76 4.61 2yuuA4 ASN 52 HB2 0.05 0.13 0.36 -0.04 2.88 3.38 2yuuA4 ASN 52 HB3 0.06 -0.04 0.09 -0.04 2.79 2.85 2yuuA4 ASN 52 HD21 0.05 0.00 -0.15 -0.04 7.03 6.89 2yuuA4 ASN 52 HD22 0.03 0.10 -0.28 -0.04 7.74 7.55 2yuuA4 ALA 53 H 0.11 -0.07 0.09 -0.55 8.40 7.99 2yuuA4 ALA 53 HA 0.07 0.31 0.90 -0.75 4.34 4.88 2yuuA4 ALA 53 HB3 0.18 -0.01 0.03 -0.04 1.41 1.57 2yuuA4 ALA 54 H 0.01 0.33 0.09 -0.55 8.40 8.28 2yuuA4 ALA 54 HA 0.03 0.26 0.89 -0.75 4.34 4.77 2yuuA4 ALA 54 HB3 -0.26 0.02 0.01 -0.04 1.41 1.14 2yuuA4 ILE 55 H -0.06 0.82 0.42 -0.55 8.25 8.88 2yuuA4 ILE 55 HA -0.14 0.02 0.96 -0.75 4.18 4.26 2yuuA4 ILE 55 HB -0.12 -0.14 0.12 -0.04 1.89 1.71 2yuuA4 ILE 55 HG12 -0.36 0.05 -0.06 -0.04 1.49 1.07 2yuuA4 ILE 55 HG13 -0.17 0.11 -0.41 -0.04 1.21 0.71 2yuuA4 ILE 55 HG23 -0.10 0.06 -0.28 -0.04 0.93 0.56 2yuuA4 ILE 55 HD13 -0.75 0.00 -0.16 -0.04 0.88 -0.07 2yuuA4 HIS 56 H 0.09 0.02 0.21 -0.55 8.41 8.19 2yuuA4 HIS 56 HA -0.14 0.25 0.71 -0.75 4.63 4.70 2yuuA4 HIS 56 HB2 -0.10 -0.11 0.17 -0.04 3.26 3.18 2yuuA4 HIS 56 HB3 -0.10 0.04 0.15 -0.04 3.20 3.24 2yuuA4 HIS 56 HD2 -0.08 0.08 0.00 -0.04 6.97 6.93 2yuuA4 HIS 56 HE1 -0.14 0.05 -0.12 -0.04 7.75 7.50 2yuuA4 LYS 57 H -0.13 0.33 0.22 -0.55 8.42 8.28 2yuuA4 LYS 57 HA -0.06 0.10 0.35 -0.75 4.32 3.95 2yuuA4 LYS 57 HB2 -0.32 0.19 0.17 -0.04 1.87 1.88 2yuuA4 LYS 57 HB3 -0.07 0.00 0.03 -0.04 1.79 1.71 2yuuA4 LYS 57 HG2 0.15 -0.02 0.03 -0.04 1.46 1.58 2yuuA4 LYS 57 HG3 -0.27 0.02 0.01 -0.04 1.46 1.18 2yuuA4 LYS 57 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.57 2yuuA4 LYS 57 HD3 0.06 0.00 -0.03 -0.04 1.68 1.67 2yuuA4 LYS 57 HE2 -0.15 -0.00 -0.04 -0.04 2.99 2.75 2yuuA4 LYS 57 HE3 -0.13 0.09 -0.03 -0.04 2.99 2.88 2yuuA4 LYS 58 H 0.02 0.01 -0.33 -0.55 8.42 7.57 2yuuA4 LYS 58 HA 0.01 0.24 0.67 -0.75 4.32 4.49 2yuuA4 LYS 58 HB2 -0.02 0.08 0.03 -0.04 1.87 1.92 2yuuA4 LYS 58 HB3 -0.01 0.05 0.02 -0.04 1.79 1.81 2yuuA4 LYS 58 HG2 -0.02 -0.09 0.02 -0.04 1.46 1.33 2yuuA4 LYS 58 HG3 -0.06 -0.01 -0.18 -0.04 1.46 1.18 2yuuA4 LYS 58 HD2 -0.06 0.05 -0.06 -0.04 1.69 1.58 2yuuA4 LYS 58 HD3 -0.05 0.04 -0.02 -0.04 1.68 1.61 2yuuA4 LYS 58 HE2 -0.15 -0.01 -0.01 -0.04 2.99 2.77 2yuuA4 LYS 58 HE3 -0.20 -0.04 -0.05 -0.04 2.99 2.66 2yuuA4 CYS 59 H 0.02 0.02 -0.26 -0.55 8.50 7.73 2yuuA4 CYS 59 HA -0.05 0.18 0.44 -0.75 4.58 4.40 2yuuA4 CYS 59 HB2 0.01 -0.04 0.24 -0.04 2.97 3.14 2yuuA4 CYS 59 HB3 -0.06 -0.02 0.15 -0.04 2.97 3.00 2yuuA4 ILE 60 H -0.02 0.25 -0.62 -0.55 8.25 7.31 2yuuA4 ILE 60 HA -0.23 0.02 0.37 -0.75 4.18 3.59 2yuuA4 ILE 60 HB -0.01 0.04 0.01 -0.04 1.89 1.89 2yuuA4 ILE 60 HG12 -0.12 0.02 -0.03 -0.04 1.49 1.32 2yuuA4 ILE 60 HG13 -0.56 -0.07 -0.01 -0.04 1.21 0.53 2yuuA4 ILE 60 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.75 2yuuA4 ILE 60 HD13 -0.35 -0.00 -0.06 -0.04 0.88 0.43 2yuuA4 ASP 61 H -0.02 0.25 -0.40 -0.55 8.40 7.69 2yuuA4 ASP 61 HA -0.00 0.15 0.55 -0.75 4.63 4.57 2yuuA4 ASP 61 HB2 0.01 -0.05 0.06 -0.04 2.71 2.70 2yuuA4 ASP 61 HB3 -0.00 0.06 0.03 -0.04 2.70 2.74 2yuuA4 LYS 62 H -0.04 0.11 -0.79 -0.55 8.42 7.15 2yuuA4 LYS 62 HA -0.02 0.21 0.84 -0.75 4.32 4.60 2yuuA4 LYS 62 HB2 -0.04 0.02 0.12 -0.04 1.87 1.93 2yuuA4 LYS 62 HB3 -0.03 -0.01 -0.02 -0.04 1.79 1.69 2yuuA4 LYS 62 HG2 -0.03 0.02 -0.22 -0.04 1.46 1.19 2yuuA4 LYS 62 HG3 -0.05 -0.13 -0.05 -0.04 1.46 1.19 2yuuA4 LYS 62 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.60 2yuuA4 LYS 62 HD3 -0.02 0.10 -0.09 -0.04 1.68 1.63 2yuuA4 LYS 62 HE2 -0.03 -0.01 -0.08 -0.04 2.99 2.83 2yuuA4 LYS 62 HE3 -0.04 -0.06 -0.07 -0.04 2.99 2.78 2yuuA4 ILE 63 H -0.05 0.19 0.05 -0.55 8.25 7.89 2yuuA4 ILE 63 HA -0.02 -0.10 0.33 -0.75 4.18 3.64 2yuuA4 ILE 63 HB -0.00 0.11 0.00 -0.04 1.89 1.96 2yuuA4 ILE 63 HG12 -0.07 -0.08 0.02 -0.04 1.49 1.32 2yuuA4 ILE 63 HG13 -0.12 0.16 0.13 -0.04 1.21 1.33 2yuuA4 ILE 63 HG23 0.04 0.01 -0.20 -0.04 0.93 0.74 2yuuA4 ILE 63 HD13 -0.20 -0.02 -0.07 -0.04 0.88 0.55 2yuuA4 ILE 64 H 0.02 -0.13 0.22 -0.55 8.25 7.80 2yuuA4 ILE 64 HA 0.03 0.25 0.96 -0.75 4.18 4.66 2yuuA4 ILE 64 HB 0.02 -0.08 0.08 -0.04 1.89 1.86 2yuuA4 ILE 64 HG12 0.00 0.09 -0.20 -0.04 1.49 1.35 2yuuA4 ILE 64 HG13 0.00 -0.07 -0.01 -0.04 1.21 1.09 2yuuA4 ILE 64 HG23 0.02 -0.01 0.01 -0.04 0.93 0.90 2yuuA4 ILE 64 HD13 0.01 0.01 0.00 -0.04 0.88 0.86 2yuuA4 GLY 65 H 0.04 -0.17 0.16 -0.55 8.43 7.91 2yuuA4 GLY 65 HA2 0.05 0.14 0.50 -0.51 4.01 4.19 2yuuA4 GLY 65 HA3 0.07 0.00 0.38 -0.51 4.01 3.95 2yuuA4 ARG 66 H 0.07 0.11 0.16 -0.55 8.46 8.25 2yuuA4 ARG 66 HA 0.15 0.35 0.94 -0.75 4.34 5.03 2yuuA4 ARG 66 HB2 -0.01 -0.05 0.05 -0.04 1.90 1.85 2yuuA4 ARG 66 HB3 -0.06 0.03 0.16 -0.04 1.80 1.89 2yuuA4 ARG 66 HG2 0.03 0.08 -0.04 -0.04 1.67 1.71 2yuuA4 ARG 66 HG3 0.03 -0.04 -0.29 -0.04 1.67 1.33 2yuuA4 ARG 66 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.16 2yuuA4 ARG 66 HD3 0.00 -0.04 -0.05 -0.04 3.22 3.10 2yuuA4 CYS 67 H -0.37 0.37 0.11 -0.55 8.50 8.07 2yuuA4 CYS 67 HA -0.59 -0.02 0.52 -0.75 4.58 3.74 2yuuA4 CYS 67 HB2 -1.71 -0.03 -0.11 -0.04 2.97 1.08 2yuuA4 CYS 67 HB3 -0.51 0.24 0.06 -0.04 2.97 2.72 2yuuA4 THR 68 H -0.14 -0.04 0.17 -0.55 8.28 7.73 2yuuA4 THR 68 HA -0.08 0.28 0.90 -0.75 4.39 4.73 2yuuA4 THR 68 HB -0.02 0.06 0.01 -0.04 4.32 4.32 2yuuA4 THR 68 HG23 -0.01 0.00 0.03 -0.04 1.22 1.20 2yuuA4 GLY 69 H -0.10 -0.13 0.03 -0.55 8.43 7.68 2yuuA4 GLY 69 HA2 -0.05 0.23 0.51 -0.51 4.01 4.19 2yuuA4 GLY 69 HA3 -0.06 0.00 0.20 -0.51 4.01 3.64 2yuuA4 THR 70 H -0.09 0.52 -0.64 -0.55 8.28 7.52 2yuuA4 THR 70 HA -0.10 0.18 0.79 -0.75 4.39 4.51 2yuuA4 THR 70 HB -0.12 -0.07 -0.07 -0.04 4.32 4.02 2yuuA4 THR 70 HG23 -0.23 0.03 -0.20 -0.04 1.22 0.78 2yuuA4 ALA 71 H -0.07 0.15 -0.01 -0.55 8.40 7.92 2yuuA4 ALA 71 HA -0.04 0.24 0.83 -0.75 4.34 4.62 2yuuA4 ALA 71 HB3 -0.03 0.00 0.08 -0.04 1.41 1.43 2yuuA4 ALA 72 H -0.04 0.34 -0.19 -0.55 8.40 7.97 2yuuA4 ALA 72 HA -0.03 0.10 0.82 -0.75 4.34 4.48 2yuuA4 ALA 72 HB3 -0.04 0.04 -0.03 -0.04 1.41 1.34 2yuuA4 ASN 73 H -0.02 0.22 0.04 -0.55 8.53 8.22 2yuuA4 ASN 73 HA -0.01 0.08 0.31 -0.75 4.76 4.38 2yuuA4 ASN 73 HB2 -0.01 -0.05 0.09 -0.04 2.88 2.87 2yuuA4 ASN 73 HB3 -0.01 0.02 0.02 -0.04 2.79 2.78 2yuuA4 ASN 73 HD21 -0.01 -0.04 0.12 -0.04 7.03 7.05 2yuuA4 ASN 73 HD22 -0.01 0.03 0.03 -0.04 7.74 7.75 2yuuA4 SER 74 H -0.01 0.01 -0.25 -0.55 8.46 7.66 2yuuA4 SER 74 HA -0.01 0.04 0.43 -0.75 4.49 4.20 2yuuA4 SER 74 HB2 -0.01 -0.03 0.12 -0.04 3.95 4.00 2yuuA4 SER 74 HB3 -0.01 0.02 0.06 -0.04 3.93 3.96 2yuuA4 ARG 75 H -0.01 0.36 0.25 -0.55 8.46 8.50 2yuuA4 ARG 75 HA -0.01 -0.04 0.45 -0.75 4.34 3.98 2yuuA4 ARG 75 HB2 -0.02 0.15 -0.44 -0.04 1.90 1.55 2yuuA4 ARG 75 HB3 -0.01 -0.01 -0.07 -0.04 1.80 1.67 2yuuA4 ARG 75 HG2 -0.02 -0.03 -0.04 -0.04 1.67 1.54 2yuuA4 ARG 75 HG3 -0.01 0.03 -0.09 -0.04 1.67 1.56 2yuuA4 ARG 75 HD2 -0.01 -0.04 0.14 -0.04 3.22 3.27 2yuuA4 ARG 75 HD3 -0.02 0.02 0.07 -0.04 3.22 3.25 2yuuA4 ASP 76 H -0.01 0.12 0.10 -0.55 8.40 8.07 2yuuA4 ASP 76 HA -0.01 0.06 0.66 -0.75 4.63 4.60 2yuuA4 ASP 76 HB2 -0.00 -0.02 0.15 -0.04 2.71 2.79 2yuuA4 ASP 76 HB3 -0.00 0.08 -0.03 -0.04 2.70 2.70 2yuuA4 THR 77 H -0.01 0.12 0.22 -0.55 8.28 8.07 2yuuA4 THR 77 HA -0.01 0.09 0.52 -0.75 4.39 4.24 2yuuA4 THR 77 HB -0.01 0.06 0.11 -0.04 4.32 4.44 2yuuA4 THR 77 HG23 -0.00 -0.02 0.08 -0.04 1.22 1.23 2yuuA4 SER 78 H -0.00 0.25 0.15 -0.55 8.46 8.31 2yuuA4 SER 78 HA -0.00 -0.01 0.46 -0.75 4.49 4.18 2yuuA4 SER 78 HB2 -0.00 -0.05 0.05 -0.04 3.95 3.91 2yuuA4 SER 78 HB3 -0.00 0.15 -0.27 -0.04 3.93 3.76 2yuuA4 GLY 79 H -0.00 0.09 0.06 -0.55 8.43 8.03 2yuuA4 GLY 79 HA2 -0.00 0.04 0.36 -0.51 4.01 3.90 2yuuA4 GLY 79 HA3 -0.00 0.17 0.88 -0.51 4.01 4.55 2yuuA4 PRO 80 HA -0.00 0.06 0.47 -0.51 4.44 4.46 2yuuA4 PRO 80 HB2 -0.00 0.07 0.01 -0.04 2.28 2.32 2yuuA4 PRO 80 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 2yuuA4 PRO 80 HG2 -0.00 0.06 0.05 -0.04 2.03 2.10 2yuuA4 PRO 80 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2yuuA4 PRO 80 HD2 -0.00 0.14 0.22 -0.04 3.68 4.00 2yuuA4 PRO 80 HD3 -0.00 -0.00 0.22 -0.04 3.65 3.82 2yuuA4 SER 81 H -0.00 0.20 0.24 -0.55 8.46 8.35 2yuuA4 SER 81 HA -0.00 0.15 0.63 -0.75 4.49 4.52 2yuuA4 SER 81 HB2 -0.00 -0.03 -0.03 -0.04 3.95 3.84 2yuuA4 SER 81 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.99 2yuuA4 SER 82 H -0.00 0.32 0.21 -0.55 8.46 8.45 2yuuA4 SER 82 HA -0.00 0.04 0.41 -0.75 4.49 4.18 2yuuA4 SER 82 HB2 -0.00 -0.12 0.16 -0.04 3.95 3.94 2yuuA4 SER 82 HB3 -0.00 0.19 -0.11 -0.04 3.93 3.97 2yuuA4 GLY 83 H -0.00 0.09 0.06 -0.55 8.43 8.03 2yuuA4 GLY 83 HA2 -0.00 0.22 0.58 -0.51 4.01 4.30 2yuuA4 GLY 83 HA3 -0.00 0.06 0.20 -0.51 4.01 3.76