============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 16 0.840 -7.285 -10.065 -12.103 -99.200 -91.000 TYR 33 0.840 -2.291 2.200 -7.685 -99.200 -91.000 HIS 34 0.900 -4.783 -6.061 -10.316 -99.200 -91.000 HIS 38 0.900 3.515 0.742 -8.340 -99.200 -91.000 HIS 41 0.900 6.351 -5.601 -13.699 -99.200 -91.000 TRP 53 1.040 3.263 -0.614 -2.469 -99.200 -91.000 TRP6 53 1.020 1.597 0.388 -3.804 -99.200 -91.000 PHE 60 1.000 9.383 10.653 -9.725 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yt5A2 GLY 1 HA2 0.00 -0.02 0.13 -0.51 4.01 3.61 2yt5A2 GLY 1 HA3 0.00 -0.07 0.16 -0.51 4.01 3.59 2yt5A2 SER 2 H 0.00 0.11 -0.01 -0.55 8.46 8.02 2yt5A2 SER 2 HA 0.00 0.24 0.92 -0.75 4.49 4.90 2yt5A2 SER 2 HB2 0.00 -0.03 0.17 -0.04 3.95 4.04 2yt5A2 SER 2 HB3 0.00 -0.00 0.06 -0.04 3.93 3.95 2yt5A2 SER 3 H 0.00 0.31 -0.09 -0.55 8.46 8.14 2yt5A2 SER 3 HA 0.00 0.11 0.94 -0.75 4.49 4.79 2yt5A2 SER 3 HB2 0.00 -0.01 0.01 -0.04 3.95 3.91 2yt5A2 SER 3 HB3 0.00 -0.02 -0.08 -0.04 3.93 3.79 2yt5A2 GLY 4 H 0.00 0.11 0.04 -0.55 8.43 8.03 2yt5A2 GLY 4 HA2 0.00 -0.05 0.37 -0.51 4.01 3.82 2yt5A2 GLY 4 HA3 0.00 0.17 0.52 -0.51 4.01 4.19 2yt5A2 SER 5 H 0.00 0.08 0.08 -0.55 8.46 8.07 2yt5A2 SER 5 HA 0.00 -0.02 0.36 -0.75 4.49 4.08 2yt5A2 SER 5 HB2 0.01 0.13 0.06 -0.04 3.95 4.10 2yt5A2 SER 5 HB3 0.01 -0.04 0.13 -0.04 3.93 3.99 2yt5A2 SER 6 H 0.00 0.06 0.23 -0.55 8.46 8.20 2yt5A2 SER 6 HA -0.01 0.04 0.30 -0.75 4.49 4.08 2yt5A2 SER 6 HB2 -0.01 -0.08 0.10 -0.04 3.95 3.91 2yt5A2 SER 6 HB3 -0.00 0.07 0.14 -0.04 3.93 4.10 2yt5A2 GLY 7 H -0.02 0.07 0.05 -0.55 8.43 7.99 2yt5A2 GLY 7 HA2 -0.02 0.14 0.52 -0.51 4.01 4.14 2yt5A2 GLY 7 HA3 -0.01 0.08 0.36 -0.51 4.01 3.92 2yt5A2 VAL 8 H -0.05 0.19 0.09 -0.55 8.24 7.92 2yt5A2 VAL 8 HA -0.08 0.23 0.80 -0.75 4.13 4.32 2yt5A2 VAL 8 HB -0.06 0.13 -0.08 -0.04 2.12 2.06 2yt5A2 VAL 8 HG13 -0.04 -0.02 -0.50 -0.04 0.97 0.36 2yt5A2 VAL 8 HG23 -0.03 0.02 -0.19 -0.04 0.95 0.71 2yt5A2 CYS 9 H -0.18 0.25 0.01 -0.55 8.50 8.04 2yt5A2 CYS 9 HA -0.38 0.26 0.38 -0.75 4.58 4.09 2yt5A2 CYS 9 HB2 -0.52 0.40 0.25 -0.04 2.97 3.05 2yt5A2 CYS 9 HB3 -0.18 -0.37 0.20 -0.04 2.97 2.59 2yt5A2 THR 10 H -0.44 0.08 0.37 -0.55 8.28 7.75 2yt5A2 THR 10 HA -0.17 0.30 0.92 -0.75 4.39 4.69 2yt5A2 THR 10 HB -0.61 -0.05 0.06 -0.04 4.32 3.68 2yt5A2 THR 10 HG23 -0.05 0.02 0.08 -0.04 1.22 1.22 2yt5A2 ILE 11 H -0.17 -0.20 0.23 -0.55 8.25 7.56 2yt5A2 ILE 11 HA -0.01 0.29 0.80 -0.75 4.18 4.50 2yt5A2 ILE 11 HB 0.03 -0.15 0.15 -0.04 1.89 1.87 2yt5A2 ILE 11 HG12 0.10 0.17 -0.12 -0.04 1.49 1.60 2yt5A2 ILE 11 HG13 0.05 0.09 -0.10 -0.04 1.21 1.22 2yt5A2 ILE 11 HG23 0.05 0.06 -0.06 -0.04 0.93 0.94 2yt5A2 ILE 11 HD13 0.05 -0.06 0.06 -0.04 0.88 0.89 2yt5A2 CYS 12 H -0.03 -0.20 0.12 -0.55 8.50 7.84 2yt5A2 CYS 12 HA 0.02 0.33 0.85 -0.75 4.58 5.03 2yt5A2 CYS 12 HB2 0.08 0.09 0.03 -0.04 2.97 3.13 2yt5A2 CYS 12 HB3 0.08 0.05 -0.05 -0.04 2.97 3.01 2yt5A2 GLN 13 H -0.06 -0.27 -0.21 -0.55 8.47 7.38 2yt5A2 GLN 13 HA -0.07 0.22 0.13 -0.75 4.36 3.88 2yt5A2 GLN 13 HB2 -0.01 0.20 -0.42 -0.04 2.15 1.88 2yt5A2 GLN 13 HB3 -0.01 -0.01 0.21 -0.04 2.02 2.17 2yt5A2 GLN 13 HG2 -0.02 0.01 -0.06 -0.04 2.40 2.28 2yt5A2 GLN 13 HG3 -0.05 0.16 -0.06 -0.04 2.39 2.40 2yt5A2 GLN 13 HE21 -0.04 -0.01 -0.04 -0.04 6.97 6.84 2yt5A2 GLN 13 HE22 -0.03 0.09 -0.10 -0.04 7.69 7.61 2yt5A2 GLU 14 H -0.04 -0.06 0.03 -0.55 8.60 7.99 2yt5A2 GLU 14 HA 0.04 0.25 0.95 -0.75 4.29 4.79 2yt5A2 GLU 14 HB2 0.08 -0.10 -0.01 -0.04 2.09 2.02 2yt5A2 GLU 14 HB3 0.03 0.01 -0.03 -0.04 1.99 1.96 2yt5A2 GLU 14 HG2 0.10 0.19 -0.42 -0.04 2.34 2.17 2yt5A2 GLU 14 HG3 0.25 0.00 -0.09 -0.04 2.34 2.46 2yt5A2 GLU 15 H 0.04 0.19 0.17 -0.55 8.60 8.45 2yt5A2 GLU 15 HA -0.04 0.13 0.66 -0.75 4.29 4.29 2yt5A2 GLU 15 HB2 0.03 -0.03 0.10 -0.04 2.09 2.16 2yt5A2 GLU 15 HB3 0.01 0.07 0.06 -0.04 1.99 2.08 2yt5A2 GLU 15 HG2 -0.00 0.06 -0.01 -0.04 2.34 2.35 2yt5A2 GLU 15 HG3 -0.02 0.00 -0.05 -0.04 2.34 2.23 2yt5A2 TYR 16 H 0.13 -0.05 -0.00 -0.55 8.29 7.83 2yt5A2 TYR 16 HA 0.01 0.03 0.35 -0.75 4.56 4.19 2yt5A2 TYR 16 HB2 -0.02 0.06 0.03 -0.04 3.06 3.08 2yt5A2 TYR 16 HB3 -0.01 -0.04 0.11 -0.04 2.98 3.00 2yt5A2 TYR 16 HD2 -0.05 0.01 -0.34 -0.04 7.15 6.72 2yt5A2 TYR 16 HE2 -0.15 0.03 -0.06 -0.04 6.85 6.62 2yt5A2 SER 17 H 0.12 0.17 0.22 -0.55 8.46 8.43 2yt5A2 SER 17 HA -0.02 0.19 0.85 -0.75 4.49 4.75 2yt5A2 SER 17 HB2 0.02 -0.21 0.06 -0.04 3.95 3.78 2yt5A2 SER 17 HB3 0.01 0.16 -0.08 -0.04 3.93 3.99 2yt5A2 GLU 18 H 0.04 0.36 -0.12 -0.55 8.60 8.33 2yt5A2 GLU 18 HA 0.02 0.00 0.43 -0.75 4.29 3.99 2yt5A2 GLU 18 HB2 0.04 0.19 0.05 -0.04 2.09 2.33 2yt5A2 GLU 18 HB3 0.06 -0.05 -0.15 -0.04 1.99 1.81 2yt5A2 GLU 18 HG2 -0.00 -0.04 -0.05 -0.04 2.34 2.21 2yt5A2 GLU 18 HG3 0.00 0.28 -0.30 -0.04 2.34 2.29 2yt5A2 ALA 19 H 0.00 0.16 0.04 -0.55 8.40 8.05 2yt5A2 ALA 19 HA -0.01 -0.19 0.12 -0.75 4.34 3.51 2yt5A2 ALA 19 HB3 -0.01 0.06 0.06 -0.04 1.41 1.48 2yt5A2 PRO 20 HA -0.01 0.06 0.36 -0.51 4.44 4.34 2yt5A2 PRO 20 HB2 -0.02 0.04 0.09 -0.04 2.28 2.35 2yt5A2 PRO 20 HB3 -0.01 0.04 0.14 -0.04 2.02 2.15 2yt5A2 PRO 20 HG2 -0.02 0.04 0.02 -0.04 2.03 2.03 2yt5A2 PRO 20 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 2yt5A2 PRO 20 HD2 -0.02 0.16 0.31 -0.04 3.68 4.09 2yt5A2 PRO 20 HD3 -0.01 0.10 0.20 -0.04 3.65 3.90 2yt5A2 ASN 21 H -0.01 0.40 -0.07 -0.55 8.53 8.30 2yt5A2 ASN 21 HA -0.02 0.07 0.75 -0.75 4.76 4.81 2yt5A2 ASN 21 HB2 -0.02 0.00 0.07 -0.04 2.88 2.89 2yt5A2 ASN 21 HB3 0.01 0.21 0.18 -0.04 2.79 3.15 2yt5A2 ASN 21 HD21 0.05 0.08 0.03 -0.04 7.03 7.15 2yt5A2 ASN 21 HD22 -0.07 -0.06 0.01 -0.04 7.74 7.59 2yt5A2 GLU 22 H -0.02 0.21 -0.67 -0.55 8.60 7.58 2yt5A2 GLU 22 HA 0.00 -0.06 0.24 -0.75 4.29 3.72 2yt5A2 GLU 22 HB2 -0.04 0.03 -0.02 -0.04 2.09 2.02 2yt5A2 GLU 22 HB3 -0.04 0.18 0.02 -0.04 1.99 2.11 2yt5A2 GLU 22 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.32 2yt5A2 GLU 22 HG3 -0.01 -0.18 -0.02 -0.04 2.34 2.09 2yt5A2 MET 23 H -0.02 0.15 0.11 -0.55 8.47 8.16 2yt5A2 MET 23 HA -0.03 0.08 0.71 -0.75 4.52 4.53 2yt5A2 MET 23 HB2 0.02 0.09 -0.03 -0.04 2.15 2.19 2yt5A2 MET 23 HB3 -0.04 0.05 -0.01 -0.04 2.03 1.99 2yt5A2 MET 23 HG2 -0.10 0.13 -0.17 -0.04 2.63 2.44 2yt5A2 MET 23 HG3 -0.13 -0.07 -0.25 -0.04 2.56 2.07 2yt5A2 MET 23 HE3 -0.25 0.08 -0.04 -0.04 2.10 1.85 2yt5A2 VAL 24 H -0.21 0.04 -0.05 -0.55 8.24 7.47 2yt5A2 VAL 24 HA -0.24 0.22 0.77 -0.75 4.13 4.13 2yt5A2 VAL 24 HB -1.01 0.04 0.04 -0.04 2.12 1.14 2yt5A2 VAL 24 HG13 -1.31 0.01 -0.26 -0.04 0.97 -0.63 2yt5A2 VAL 24 HG23 -0.45 -0.00 -0.38 -0.04 0.95 0.08 2yt5A2 ILE 25 H -0.05 0.24 0.02 -0.55 8.25 7.90 2yt5A2 ILE 25 HA 0.15 0.21 0.59 -0.75 4.18 4.38 2yt5A2 ILE 25 HB 0.07 0.00 -0.05 -0.04 1.89 1.87 2yt5A2 ILE 25 HG12 -0.01 -0.09 -0.14 -0.04 1.49 1.21 2yt5A2 ILE 25 HG13 0.01 0.09 -0.11 -0.04 1.21 1.17 2yt5A2 ILE 25 HG23 0.09 0.04 -0.28 -0.04 0.93 0.75 2yt5A2 ILE 25 HD13 -0.01 0.01 -0.32 -0.04 0.88 0.52 2yt5A2 CYS 26 H 0.37 0.71 0.10 -0.55 8.50 9.12 2yt5A2 CYS 26 HA 0.47 0.13 0.45 -0.75 4.58 4.88 2yt5A2 CYS 26 HB2 0.29 0.04 0.08 -0.04 2.97 3.35 2yt5A2 CYS 26 HB3 0.22 -0.23 0.20 -0.04 2.97 3.12 2yt5A2 ASP 27 H 0.13 0.54 0.31 -0.55 8.40 8.83 2yt5A2 ASP 27 HA 0.07 0.11 0.32 -0.75 4.63 4.38 2yt5A2 ASP 27 HB2 0.06 -0.01 0.23 -0.04 2.71 2.95 2yt5A2 ASP 27 HB3 0.00 -0.07 0.11 -0.04 2.70 2.70 2yt5A2 LYS 28 H -0.02 -0.05 -0.16 -0.55 8.42 7.64 2yt5A2 LYS 28 HA 0.00 0.18 0.47 -0.75 4.32 4.21 2yt5A2 LYS 28 HB2 -0.04 0.05 0.07 -0.04 1.87 1.90 2yt5A2 LYS 28 HB3 -0.05 -0.27 0.16 -0.04 1.79 1.59 2yt5A2 LYS 28 HG2 -0.01 -0.03 -0.13 -0.04 1.46 1.25 2yt5A2 LYS 28 HG3 -0.01 0.09 -0.05 -0.04 1.46 1.45 2yt5A2 LYS 28 HD2 -0.04 0.03 -0.01 -0.04 1.69 1.63 2yt5A2 LYS 28 HD3 -0.04 -0.06 -0.01 -0.04 1.68 1.53 2yt5A2 LYS 28 HE2 -0.02 0.04 -0.02 -0.04 2.99 2.96 2yt5A2 LYS 28 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2yt5A2 CYS 29 H 0.01 -0.10 0.00 -0.55 8.50 7.87 2yt5A2 CYS 29 HA 0.04 0.10 0.37 -0.75 4.58 4.34 2yt5A2 CYS 29 HB2 0.15 -0.17 0.20 -0.04 2.97 3.10 2yt5A2 CYS 29 HB3 0.12 0.06 0.06 -0.04 2.97 3.18 2yt5A2 GLY 30 H 0.14 -0.08 -0.00 -0.55 8.43 7.95 2yt5A2 GLY 30 HA2 0.09 0.19 0.23 -0.51 4.01 4.01 2yt5A2 GLY 30 HA3 0.07 0.23 0.85 -0.51 4.01 4.65 2yt5A2 GLN 31 H 0.19 -0.07 -0.04 -0.55 8.47 8.00 2yt5A2 GLN 31 HA 0.04 0.22 0.54 -0.75 4.36 4.40 2yt5A2 GLN 31 HB2 0.22 -0.13 0.03 -0.04 2.15 2.23 2yt5A2 GLN 31 HB3 -0.14 0.09 0.05 -0.04 2.02 1.98 2yt5A2 GLN 31 HG2 -0.01 0.08 -0.04 -0.04 2.40 2.39 2yt5A2 GLN 31 HG3 0.06 -0.01 -0.12 -0.04 2.39 2.29 2yt5A2 GLN 31 HE21 0.14 -0.10 -0.02 -0.04 6.97 6.95 2yt5A2 GLN 31 HE22 0.08 0.02 -0.01 -0.04 7.69 7.74 2yt5A2 GLY 32 H -0.12 0.36 0.07 -0.55 8.43 8.20 2yt5A2 GLY 32 HA2 0.11 0.36 0.75 -0.51 4.01 4.72 2yt5A2 GLY 32 HA3 -0.12 0.02 0.06 -0.51 4.01 3.46 2yt5A2 TYR 33 H -0.01 0.61 0.22 -0.55 8.29 8.56 2yt5A2 TYR 33 HA -0.12 -0.08 0.93 -0.75 4.56 4.54 2yt5A2 TYR 33 HB2 0.01 0.07 0.11 -0.04 3.06 3.22 2yt5A2 TYR 33 HB3 0.22 -0.01 0.07 -0.04 2.98 3.22 2yt5A2 TYR 33 HD2 0.17 0.08 -0.21 -0.04 7.15 7.15 2yt5A2 TYR 33 HE2 0.13 0.04 -0.13 -0.04 6.85 6.84 2yt5A2 HIS 34 H -0.26 0.02 0.17 -0.55 8.41 7.80 2yt5A2 HIS 34 HA -0.09 0.33 0.51 -0.75 4.63 4.62 2yt5A2 HIS 34 HB2 -0.02 -0.11 0.16 -0.04 3.26 3.24 2yt5A2 HIS 34 HB3 -0.05 0.04 0.10 -0.04 3.20 3.25 2yt5A2 HIS 34 HD2 -0.19 0.05 -0.15 -0.04 6.97 6.64 2yt5A2 HIS 34 HE1 -0.42 -0.10 0.05 -0.04 7.75 7.24 2yt5A2 GLN 35 H 0.05 0.51 0.18 -0.55 8.47 8.66 2yt5A2 GLN 35 HA 0.04 0.02 0.44 -0.75 4.36 4.12 2yt5A2 GLN 35 HB2 -0.01 -0.05 0.22 -0.04 2.15 2.28 2yt5A2 GLN 35 HB3 0.01 0.10 0.06 -0.04 2.02 2.15 2yt5A2 GLN 35 HG2 -0.08 -0.03 -0.08 -0.04 2.40 2.17 2yt5A2 GLN 35 HG3 -0.06 0.10 0.00 -0.04 2.39 2.39 2yt5A2 GLN 35 HE21 -0.01 0.28 -0.02 -0.04 6.97 7.19 2yt5A2 GLN 35 HE22 -0.02 -0.17 0.08 -0.04 7.69 7.54 2yt5A2 LEU 36 H 0.05 0.03 -0.22 -0.55 8.37 7.69 2yt5A2 LEU 36 HA -0.18 0.18 0.54 -0.75 4.35 4.13 2yt5A2 LEU 36 HB2 0.01 -0.05 0.00 -0.04 1.64 1.56 2yt5A2 LEU 36 HB3 -0.04 0.05 0.05 -0.04 1.64 1.66 2yt5A2 LEU 36 HG -0.06 -0.08 -0.04 -0.04 1.64 1.42 2yt5A2 LEU 36 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.85 2yt5A2 LEU 36 HD23 -0.24 0.03 -0.03 -0.04 0.89 0.60 2yt5A2 CYS 37 H 0.17 0.02 -0.55 -0.55 8.50 7.59 2yt5A2 CYS 37 HA 0.14 0.17 0.63 -0.75 4.58 4.77 2yt5A2 CYS 37 HB2 0.17 -0.06 0.21 -0.04 2.97 3.24 2yt5A2 CYS 37 HB3 0.12 -0.05 0.03 -0.04 2.97 3.03 2yt5A2 HIS 38 H 0.29 0.58 0.02 -0.55 8.41 8.75 2yt5A2 HIS 38 HA 0.22 -0.10 0.36 -0.75 4.63 4.35 2yt5A2 HIS 38 HB2 0.25 -0.08 0.02 -0.04 3.26 3.41 2yt5A2 HIS 38 HB3 0.18 -0.03 0.07 -0.04 3.20 3.37 2yt5A2 HIS 38 HD2 0.18 -0.06 0.03 -0.04 6.97 7.08 2yt5A2 HIS 38 HE1 0.11 0.05 -0.17 -0.04 7.75 7.70 2yt5A2 THR 39 H -0.26 0.02 0.16 -0.55 8.28 7.65 2yt5A2 THR 39 HA -0.02 0.02 0.72 -0.75 4.39 4.35 2yt5A2 THR 39 HB -0.07 -0.06 0.14 -0.04 4.32 4.28 2yt5A2 THR 39 HG23 -0.08 -0.01 -0.08 -0.04 1.22 1.02 2yt5A2 PRO 40 HA -0.13 0.07 0.34 -0.51 4.44 4.21 2yt5A2 PRO 40 HB2 0.02 0.11 -0.04 -0.04 2.28 2.33 2yt5A2 PRO 40 HB3 -0.02 0.02 0.09 -0.04 2.02 2.06 2yt5A2 PRO 40 HG2 0.13 0.02 -0.10 -0.04 2.03 2.04 2yt5A2 PRO 40 HG3 0.06 0.03 0.03 -0.04 2.03 2.11 2yt5A2 PRO 40 HD2 0.15 0.05 0.25 -0.04 3.68 4.09 2yt5A2 PRO 40 HD3 0.05 0.08 0.18 -0.04 3.65 3.92 2yt5A2 HIS 41 H -0.33 0.01 0.12 -0.55 8.41 7.66 2yt5A2 HIS 41 HA 0.15 0.41 0.57 -0.75 4.63 5.00 2yt5A2 HIS 41 HB2 0.06 -0.14 0.15 -0.04 3.26 3.30 2yt5A2 HIS 41 HB3 0.06 0.08 0.08 -0.04 3.20 3.38 2yt5A2 HIS 41 HD2 0.09 0.20 -0.13 -0.04 6.97 7.07 2yt5A2 HIS 41 HE1 0.04 -0.04 0.03 -0.04 7.75 7.73 2yt5A2 ILE 42 H 0.19 0.16 0.24 -0.55 8.25 8.28 2yt5A2 ILE 42 HA 0.13 0.00 0.29 -0.75 4.18 3.84 2yt5A2 ILE 42 HB -0.15 -0.05 -0.01 -0.04 1.89 1.63 2yt5A2 ILE 42 HG12 -0.02 -0.01 -0.02 -0.04 1.49 1.39 2yt5A2 ILE 42 HG13 -0.06 0.09 0.07 -0.04 1.21 1.27 2yt5A2 ILE 42 HG23 -0.29 -0.05 -0.10 -0.04 0.93 0.45 2yt5A2 ILE 42 HD13 -0.75 -0.02 -0.09 -0.04 0.88 -0.02 2yt5A2 ASP 43 H 0.09 0.10 0.13 -0.55 8.40 8.17 2yt5A2 ASP 43 HA 0.05 0.16 0.65 -0.75 4.63 4.73 2yt5A2 ASP 43 HB2 0.07 0.00 0.17 -0.04 2.71 2.91 2yt5A2 ASP 43 HB3 0.04 -0.12 0.03 -0.04 2.70 2.61 2yt5A2 SER 44 H 0.01 0.24 0.19 -0.55 8.46 8.36 2yt5A2 SER 44 HA -0.03 0.08 0.32 -0.75 4.49 4.11 2yt5A2 SER 44 HB2 -0.01 0.02 0.06 -0.04 3.95 3.97 2yt5A2 SER 44 HB3 -0.00 0.08 0.18 -0.04 3.93 4.14 2yt5A2 SER 45 H 0.01 0.06 -0.24 -0.55 8.46 7.75 2yt5A2 SER 45 HA 0.01 0.05 0.30 -0.75 4.49 4.09 2yt5A2 SER 45 HB2 0.02 -0.01 0.07 -0.04 3.95 3.99 2yt5A2 SER 45 HB3 0.03 -0.01 0.01 -0.04 3.93 3.91 2yt5A2 VAL 46 H 0.03 0.11 -0.26 -0.55 8.24 7.57 2yt5A2 VAL 46 HA 0.05 -0.01 0.26 -0.75 4.13 3.68 2yt5A2 VAL 46 HB 0.02 0.06 0.03 -0.04 2.12 2.19 2yt5A2 VAL 46 HG13 0.19 0.03 -0.21 -0.04 0.97 0.94 2yt5A2 VAL 46 HG23 0.14 -0.06 0.05 -0.04 0.95 1.04 2yt5A2 ILE 47 H -0.04 0.17 -0.28 -0.55 8.25 7.55 2yt5A2 ILE 47 HA -0.06 0.03 0.33 -0.75 4.18 3.73 2yt5A2 ILE 47 HB -0.04 0.04 0.19 -0.04 1.89 2.03 2yt5A2 ILE 47 HG12 -0.17 0.03 -0.08 -0.04 1.49 1.23 2yt5A2 ILE 47 HG13 -0.13 0.01 -0.04 -0.04 1.21 1.01 2yt5A2 ILE 47 HG23 -0.05 -0.02 -0.11 -0.04 0.93 0.71 2yt5A2 ILE 47 HD13 -0.09 -0.04 -0.13 -0.04 0.88 0.58 2yt5A2 ASP 48 H -0.01 0.27 -0.00 -0.55 8.40 8.11 2yt5A2 ASP 48 HA -0.01 -0.05 0.37 -0.75 4.63 4.19 2yt5A2 ASP 48 HB2 -0.00 0.02 0.11 -0.04 2.71 2.80 2yt5A2 ASP 48 HB3 0.00 -0.04 -0.03 -0.04 2.70 2.58 2yt5A2 SER 49 H 0.01 0.55 -0.31 -0.55 8.46 8.17 2yt5A2 SER 49 HA 0.01 -0.06 0.43 -0.75 4.49 4.12 2yt5A2 SER 49 HB2 0.03 0.20 0.04 -0.04 3.95 4.17 2yt5A2 SER 49 HB3 0.02 -0.29 0.16 -0.04 3.93 3.77 2yt5A2 ASP 50 H 0.02 -0.05 0.20 -0.55 8.40 8.01 2yt5A2 ASP 50 HA 0.02 0.28 0.80 -0.75 4.63 4.97 2yt5A2 ASP 50 HB2 0.02 -0.03 0.03 -0.04 2.71 2.68 2yt5A2 ASP 50 HB3 0.01 0.04 0.07 -0.04 2.70 2.78 2yt5A2 GLU 51 H 0.03 -0.12 0.07 -0.55 8.60 8.03 2yt5A2 GLU 51 HA 0.03 -0.06 0.38 -0.75 4.29 3.88 2yt5A2 GLU 51 HB2 0.04 -0.04 0.10 -0.04 2.09 2.15 2yt5A2 GLU 51 HB3 0.04 0.14 -0.01 -0.04 1.99 2.12 2yt5A2 GLU 51 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 2yt5A2 GLU 51 HG3 0.02 -0.05 0.09 -0.04 2.34 2.36 2yt5A2 LYS 52 H 0.04 -0.02 0.18 -0.55 8.42 8.06 2yt5A2 LYS 52 HA 0.09 0.16 0.43 -0.75 4.32 4.25 2yt5A2 LYS 52 HB2 0.06 -0.04 0.18 -0.04 1.87 2.03 2yt5A2 LYS 52 HB3 0.04 0.02 0.16 -0.04 1.79 1.97 2yt5A2 LYS 52 HG2 0.01 -0.00 -0.41 -0.04 1.46 1.02 2yt5A2 LYS 52 HG3 0.00 -0.01 -0.05 -0.04 1.46 1.37 2yt5A2 LYS 52 HD2 0.01 0.03 0.06 -0.04 1.69 1.75 2yt5A2 LYS 52 HD3 0.02 -0.08 0.06 -0.04 1.68 1.63 2yt5A2 LYS 52 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.83 2yt5A2 LYS 52 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 2yt5A2 TRP 53 H 0.21 0.16 0.24 -0.55 7.97 8.03 2yt5A2 TRP 53 HA -0.04 0.20 0.81 -0.75 4.62 4.83 2yt5A2 TRP 53 HB2 -0.04 0.16 -0.17 -0.04 3.23 3.13 2yt5A2 TRP 53 HB3 -0.04 0.06 -0.06 -0.04 3.23 3.16 2yt5A2 TRP 53 HD1 -0.08 0.03 0.00 -0.04 7.22 7.14 2yt5A2 TRP 53 HE1 -0.26 -0.04 -0.02 -0.04 10.20 9.83 2yt5A2 TRP 53 HE3 -0.05 0.13 -0.73 -0.04 7.59 6.90 2yt5A2 TRP 53 HZ2 -1.46 -0.01 -0.09 -0.04 7.44 5.84 2yt5A2 TRP 53 HZ3 -0.14 -0.03 -0.28 -0.04 7.13 6.64 2yt5A2 TRP 53 HH2 -0.44 -0.11 -0.10 -0.04 7.19 6.49 2yt5A2 LEU 54 H -1.85 0.31 0.14 -0.55 8.37 6.43 2yt5A2 LEU 54 HA -0.71 -0.05 0.79 -0.75 4.35 3.62 2yt5A2 LEU 54 HB2 -0.50 0.07 -0.04 -0.04 1.64 1.13 2yt5A2 LEU 54 HB3 -0.44 -0.05 0.01 -0.04 1.64 1.12 2yt5A2 LEU 54 HG -0.20 0.17 -0.40 -0.04 1.64 1.16 2yt5A2 LEU 54 HD13 -0.15 0.04 -0.15 -0.04 0.93 0.63 2yt5A2 LEU 54 HD23 -0.15 -0.07 0.07 -0.04 0.89 0.70 2yt5A2 CYS 55 H -0.72 0.02 0.14 -0.55 8.50 7.40 2yt5A2 CYS 55 HA -0.50 0.22 0.44 -0.75 4.58 3.99 2yt5A2 CYS 55 HB2 -0.36 -0.02 0.18 -0.04 2.97 2.73 2yt5A2 CYS 55 HB3 -0.65 0.10 0.10 -0.04 2.97 2.48 2yt5A2 ARG 56 H 0.11 0.18 0.16 -0.55 8.46 8.36 2yt5A2 ARG 56 HA 0.05 0.12 0.43 -0.75 4.34 4.18 2yt5A2 ARG 56 HB2 -0.18 0.22 0.17 -0.04 1.90 2.08 2yt5A2 ARG 56 HB3 -0.17 -0.09 0.18 -0.04 1.80 1.68 2yt5A2 ARG 56 HG2 -0.10 -0.02 -0.24 -0.04 1.67 1.26 2yt5A2 ARG 56 HG3 0.03 -0.02 0.08 -0.04 1.67 1.72 2yt5A2 ARG 56 HD2 -0.07 0.22 0.13 -0.04 3.22 3.45 2yt5A2 ARG 56 HD3 -0.14 -0.05 0.07 -0.04 3.22 3.06 2yt5A2 GLN 57 H -0.09 0.03 -0.10 -0.55 8.47 7.77 2yt5A2 GLN 57 HA -0.04 0.13 0.32 -0.75 4.36 4.02 2yt5A2 GLN 57 HB2 -0.05 -0.14 0.07 -0.04 2.15 1.98 2yt5A2 GLN 57 HB3 -0.02 0.10 -0.06 -0.04 2.02 1.99 2yt5A2 GLN 57 HG2 -0.04 0.08 0.03 -0.04 2.40 2.43 2yt5A2 GLN 57 HG3 -0.04 -0.05 0.05 -0.04 2.39 2.31 2yt5A2 GLN 57 HE21 -0.01 0.03 0.00 -0.04 6.97 6.95 2yt5A2 GLN 57 HE22 0.02 0.03 0.00 -0.04 7.69 7.70 2yt5A2 CYS 58 H -0.12 -0.08 -0.38 -0.55 8.50 7.38 2yt5A2 CYS 58 HA -0.05 0.16 0.43 -0.75 4.58 4.36 2yt5A2 CYS 58 HB2 -0.23 -0.08 0.07 -0.04 2.97 2.69 2yt5A2 CYS 58 HB3 -0.13 0.10 -0.04 -0.04 2.97 2.86 2yt5A2 VAL 59 H -0.17 0.55 -0.12 -0.55 8.24 7.95 2yt5A2 VAL 59 HA -0.12 0.04 0.25 -0.75 4.13 3.55 2yt5A2 VAL 59 HB -0.05 -0.06 0.11 -0.04 2.12 2.08 2yt5A2 VAL 59 HG13 -0.06 -0.01 -0.14 -0.04 0.97 0.72 2yt5A2 VAL 59 HG23 -0.33 -0.05 -0.11 -0.04 0.95 0.42 2yt5A2 PHE 60 H 0.11 0.56 -0.00 -0.55 8.34 8.45 2yt5A2 PHE 60 HA -0.04 -0.06 0.34 -0.75 4.62 4.11 2yt5A2 PHE 60 HB2 -0.05 0.02 0.11 -0.04 3.15 3.20 2yt5A2 PHE 60 HB3 -0.05 0.10 -0.01 -0.04 3.06 3.07 2yt5A2 PHE 60 HD2 -0.03 0.02 -0.05 -0.04 7.28 7.18 2yt5A2 PHE 60 HE2 -0.02 -0.01 0.01 -0.04 7.38 7.32 2yt5A2 PHE 60 HZ -0.02 -0.01 0.01 -0.04 7.32 7.26 2yt5A2 ALA 61 H 0.05 0.24 -1.12 -0.55 8.40 7.03 2yt5A2 ALA 61 HA -0.03 0.02 0.58 -0.75 4.34 4.17 2yt5A2 ALA 61 HB3 0.01 0.04 0.19 -0.04 1.41 1.61 2yt5A2 THR 62 H -0.15 0.23 -0.58 -0.55 8.28 7.23 2yt5A2 THR 62 HA -0.07 0.16 0.90 -0.75 4.39 4.62 2yt5A2 THR 62 HB -0.08 0.04 -0.02 -0.04 4.32 4.22 2yt5A2 THR 62 HG23 -0.10 -0.04 -0.12 -0.04 1.22 0.91 2yt5A2 THR 63 H -0.20 0.19 0.16 -0.55 8.28 7.88 2yt5A2 THR 63 HA -0.11 0.07 0.64 -0.75 4.39 4.24 2yt5A2 THR 63 HB -0.26 0.03 0.13 -0.04 4.32 4.18 2yt5A2 THR 63 HG23 -0.12 -0.01 -0.08 -0.04 1.22 0.97 2yt5A2 THR 64 H -0.07 0.15 0.10 -0.55 8.28 7.91 2yt5A2 THR 64 HA -0.05 0.20 0.83 -0.75 4.39 4.61 2yt5A2 THR 64 HB -0.04 -0.05 0.20 -0.04 4.32 4.39 2yt5A2 THR 64 HG23 -0.03 0.03 -0.04 -0.04 1.22 1.14 2yt5A2 LYS 65 H -0.06 0.24 -0.08 -0.55 8.42 7.96 2yt5A2 LYS 65 HA -0.04 0.01 0.39 -0.75 4.32 3.93 2yt5A2 LYS 65 HB2 -0.02 0.01 0.07 -0.04 1.87 1.88 2yt5A2 LYS 65 HB3 -0.05 -0.02 0.05 -0.04 1.79 1.73 2yt5A2 LYS 65 HG2 -0.03 -0.02 0.05 -0.04 1.46 1.41 2yt5A2 LYS 65 HG3 -0.02 0.10 -0.21 -0.04 1.46 1.29 2yt5A2 LYS 65 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.62 2yt5A2 LYS 65 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.61 2yt5A2 LYS 65 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 2yt5A2 LYS 65 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2yt5A2 ARG 66 H -0.02 0.06 0.07 -0.55 8.46 8.01 2yt5A2 ARG 66 HA -0.01 0.26 0.59 -0.75 4.34 4.42 2yt5A2 ARG 66 HB2 -0.01 0.04 0.03 -0.04 1.90 1.91 2yt5A2 ARG 66 HB3 -0.01 -0.01 0.10 -0.04 1.80 1.83 2yt5A2 ARG 66 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.64 2yt5A2 ARG 66 HG3 -0.01 0.01 0.05 -0.04 1.67 1.68 2yt5A2 ARG 66 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2yt5A2 ARG 66 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16