============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 7 0.840 -5.794 16.485 -2.530 -99.200 -91.000 HIS 26 0.900 3.516 1.859 17.094 -99.200 -91.000 HIS 43 0.900 -8.128 0.721 6.283 -99.200 -91.000 PHE 61 1.000 -1.577 1.120 -5.106 -99.200 -91.000 HIS 75 0.900 14.569 -5.003 -19.591 -99.200 -91.000 HIS 76 0.900 18.678 -1.484 -24.247 -99.200 -91.000 HIS 77 0.900 10.320 -1.789 -24.323 -99.200 -91.000 HIS 78 0.900 18.236 -6.109 -28.496 -99.200 -91.000 HIS 79 0.900 13.646 -11.711 -27.511 -99.200 -91.000 HIS 80 0.900 7.910 -8.532 -31.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2juwA16 MET 1 HA -0.01 -0.07 0.21 -0.75 4.52 3.90 2juwA16 MET 1 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.14 2juwA16 MET 1 HB3 -0.01 0.00 -0.08 -0.04 2.03 1.91 2juwA16 MET 1 HG2 -0.01 0.01 0.03 -0.04 2.63 2.62 2juwA16 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.54 2juwA16 MET 1 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 2juwA16 ALA 2 H -0.01 0.18 0.08 -0.55 8.40 8.11 2juwA16 ALA 2 HA -0.01 0.11 0.97 -0.75 4.34 4.66 2juwA16 ALA 2 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.35 2juwA16 ILE 3 H -0.01 0.10 0.14 -0.55 8.25 7.92 2juwA16 ILE 3 HA -0.01 0.22 0.69 -0.75 4.18 4.33 2juwA16 ILE 3 HB -0.01 -0.16 0.20 -0.04 1.89 1.88 2juwA16 ILE 3 HG12 -0.01 0.06 -0.07 -0.04 1.49 1.43 2juwA16 ILE 3 HG13 -0.01 -0.00 -0.03 -0.04 1.21 1.14 2juwA16 ILE 3 HG23 -0.01 0.02 -0.08 -0.04 0.93 0.83 2juwA16 ILE 3 HD13 -0.00 0.01 0.00 -0.04 0.88 0.85 2juwA16 GLN 4 H -0.01 0.07 0.14 -0.55 8.47 8.13 2juwA16 GLN 4 HA -0.02 0.28 0.80 -0.75 4.36 4.66 2juwA16 GLN 4 HB2 -0.00 0.02 0.02 -0.04 2.15 2.15 2juwA16 GLN 4 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.02 2juwA16 GLN 4 HG2 0.00 -0.05 0.14 -0.04 2.40 2.45 2juwA16 GLN 4 HG3 -0.00 0.05 0.10 -0.04 2.39 2.49 2juwA16 GLN 4 HE21 0.02 0.02 0.01 -0.04 6.97 6.97 2juwA16 GLN 4 HE22 0.02 -0.02 0.03 -0.04 7.69 7.68 2juwA16 SER 5 H -0.02 -0.06 -0.18 -0.55 8.46 7.64 2juwA16 SER 5 HA -0.01 0.08 0.48 -0.75 4.49 4.28 2juwA16 SER 5 HB2 -0.02 0.02 0.14 -0.04 3.95 4.05 2juwA16 SER 5 HB3 -0.00 0.09 0.07 -0.04 3.93 4.04 2juwA16 LYS 6 H -0.11 0.38 0.29 -0.55 8.42 8.43 2juwA16 LYS 6 HA -0.27 0.12 0.44 -0.75 4.32 3.86 2juwA16 LYS 6 HB2 -0.68 -0.05 0.10 -0.04 1.87 1.19 2juwA16 LYS 6 HB3 -0.87 -0.01 0.03 -0.04 1.79 0.91 2juwA16 LYS 6 HG2 -0.18 0.01 -0.03 -0.04 1.46 1.22 2juwA16 LYS 6 HG3 -0.13 0.20 0.03 -0.04 1.46 1.52 2juwA16 LYS 6 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 2juwA16 LYS 6 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 2juwA16 LYS 6 HE2 -0.25 -0.02 -0.01 -0.04 2.99 2.67 2juwA16 LYS 6 HE3 -0.09 0.01 0.00 -0.04 2.99 2.88 2juwA16 TYR 7 H -0.06 0.09 -0.03 -0.55 8.29 7.75 2juwA16 TYR 7 HA 0.01 0.22 0.83 -0.75 4.56 4.87 2juwA16 TYR 7 HB2 0.01 -0.01 -0.09 -0.04 3.06 2.93 2juwA16 TYR 7 HB3 0.01 -0.04 0.07 -0.04 2.98 2.98 2juwA16 TYR 7 HD2 0.01 -0.00 -0.04 -0.04 7.15 7.07 2juwA16 TYR 7 HE2 0.01 0.03 -0.04 -0.04 6.85 6.80 2juwA16 SER 8 H 0.13 0.15 0.14 -0.55 8.46 8.34 2juwA16 SER 8 HA 0.05 0.23 0.80 -0.75 4.49 4.82 2juwA16 SER 8 HB2 0.03 -0.08 0.11 -0.04 3.95 3.97 2juwA16 SER 8 HB3 0.04 0.17 0.09 -0.04 3.93 4.19 2juwA16 ASN 9 H 0.04 0.26 0.18 -0.55 8.53 8.46 2juwA16 ASN 9 HA 0.04 0.12 0.42 -0.75 4.76 4.58 2juwA16 ASN 9 HB2 0.02 0.00 0.14 -0.04 2.88 3.01 2juwA16 ASN 9 HB3 0.02 0.06 0.03 -0.04 2.79 2.85 2juwA16 ASN 9 HD21 0.02 0.01 0.05 -0.04 7.03 7.07 2juwA16 ASN 9 HD22 0.02 0.05 0.03 -0.04 7.74 7.80 2juwA16 THR 10 H 0.03 0.08 -0.19 -0.55 8.28 7.64 2juwA16 THR 10 HA 0.01 0.13 0.41 -0.75 4.39 4.19 2juwA16 THR 10 HB 0.02 -0.01 0.02 -0.04 4.32 4.31 2juwA16 THR 10 HG23 0.01 0.03 -0.03 -0.04 1.22 1.19 2juwA16 GLN 11 H 0.03 0.08 -0.29 -0.55 8.47 7.75 2juwA16 GLN 11 HA 0.01 0.09 0.39 -0.75 4.36 4.10 2juwA16 GLN 11 HB2 0.04 -0.01 0.11 -0.04 2.15 2.25 2juwA16 GLN 11 HB3 0.05 0.08 0.15 -0.04 2.02 2.27 2juwA16 GLN 11 HG2 0.04 0.03 0.00 -0.04 2.40 2.43 2juwA16 GLN 11 HG3 -0.02 0.02 -0.22 -0.04 2.39 2.12 2juwA16 GLN 11 HE21 -0.03 0.02 -0.02 -0.04 6.97 6.90 2juwA16 GLN 11 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.67 2juwA16 VAL 12 H 0.02 0.43 -0.14 -0.55 8.24 8.00 2juwA16 VAL 12 HA -0.05 0.05 0.37 -0.75 4.13 3.75 2juwA16 VAL 12 HB 0.01 0.07 0.13 -0.04 2.12 2.29 2juwA16 VAL 12 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.84 2juwA16 VAL 12 HG23 0.01 0.06 -0.04 -0.04 0.95 0.94 2juwA16 GLU 13 H 0.01 0.54 -0.15 -0.55 8.60 8.45 2juwA16 GLU 13 HA 0.00 0.05 0.43 -0.75 4.29 4.02 2juwA16 GLU 13 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 2juwA16 GLU 13 HB3 0.01 0.06 0.13 -0.04 1.99 2.15 2juwA16 GLU 13 HG2 0.00 -0.00 -0.15 -0.04 2.34 2.15 2juwA16 GLU 13 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 2juwA16 SER 14 H 0.00 0.54 -0.17 -0.55 8.46 8.28 2juwA16 SER 14 HA 0.00 0.01 0.45 -0.75 4.49 4.20 2juwA16 SER 14 HB2 0.00 0.04 0.12 -0.04 3.95 4.08 2juwA16 SER 14 HB3 0.00 0.04 0.20 -0.04 3.93 4.13 2juwA16 LEU 15 H -0.01 0.71 -0.13 -0.55 8.37 8.39 2juwA16 LEU 15 HA -0.01 0.01 0.41 -0.75 4.35 4.01 2juwA16 LEU 15 HB2 -0.03 0.19 0.17 -0.04 1.64 1.92 2juwA16 LEU 15 HB3 -0.03 0.05 0.10 -0.04 1.64 1.72 2juwA16 LEU 15 HG -0.03 -0.02 0.05 -0.04 1.64 1.59 2juwA16 LEU 15 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.79 2juwA16 LEU 15 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 2juwA16 ILE 16 H -0.01 0.52 -0.13 -0.55 8.25 8.08 2juwA16 ILE 16 HA -0.00 0.01 0.44 -0.75 4.18 3.88 2juwA16 ILE 16 HB 0.00 0.12 0.19 -0.04 1.89 2.15 2juwA16 ILE 16 HG12 -0.00 -0.05 0.04 -0.04 1.49 1.45 2juwA16 ILE 16 HG13 -0.01 0.24 0.14 -0.04 1.21 1.54 2juwA16 ILE 16 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 2juwA16 ILE 16 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 2juwA16 ALA 17 H -0.00 0.62 -0.20 -0.55 8.40 8.27 2juwA16 ALA 17 HA 0.00 -0.02 0.38 -0.75 4.34 3.95 2juwA16 ALA 17 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 2juwA16 GLU 18 H -0.00 0.59 -0.20 -0.55 8.60 8.44 2juwA16 GLU 18 HA 0.00 -0.00 0.43 -0.75 4.29 3.97 2juwA16 GLU 18 HB2 -0.00 0.23 0.22 -0.04 2.09 2.50 2juwA16 GLU 18 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.93 2juwA16 GLU 18 HG2 -0.00 -0.06 0.05 -0.04 2.34 2.28 2juwA16 GLU 18 HG3 -0.00 0.26 0.09 -0.04 2.34 2.65 2juwA16 ILE 19 H -0.00 0.48 -0.13 -0.55 8.25 8.05 2juwA16 ILE 19 HA 0.01 0.02 0.42 -0.75 4.18 3.87 2juwA16 ILE 19 HB 0.00 0.10 0.10 -0.04 1.89 2.06 2juwA16 ILE 19 HG12 -0.01 -0.06 0.04 -0.04 1.49 1.43 2juwA16 ILE 19 HG13 -0.00 0.37 0.21 -0.04 1.21 1.75 2juwA16 ILE 19 HG23 -0.00 -0.02 0.01 -0.04 0.93 0.88 2juwA16 ILE 19 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 2juwA16 LEU 20 H 0.01 0.54 -0.19 -0.55 8.37 8.18 2juwA16 LEU 20 HA 0.01 -0.00 0.46 -0.75 4.35 4.06 2juwA16 LEU 20 HB2 0.01 0.14 0.17 -0.04 1.64 1.92 2juwA16 LEU 20 HB3 0.01 -0.06 0.04 -0.04 1.64 1.59 2juwA16 LEU 20 HG 0.01 0.36 0.00 -0.04 1.64 1.97 2juwA16 LEU 20 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.80 2juwA16 LEU 20 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 2juwA16 VAL 21 H 0.01 0.64 -0.14 -0.55 8.24 8.19 2juwA16 VAL 21 HA 0.00 0.00 0.48 -0.75 4.13 3.86 2juwA16 VAL 21 HB 0.00 0.21 0.21 -0.04 2.12 2.50 2juwA16 VAL 21 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.83 2juwA16 VAL 21 HG23 0.00 0.09 0.05 -0.04 0.95 1.05 2juwA16 VAL 22 H 0.02 0.47 -0.18 -0.55 8.24 8.00 2juwA16 VAL 22 HA 0.04 0.03 0.43 -0.75 4.13 3.88 2juwA16 VAL 22 HB 0.04 0.17 0.15 -0.04 2.12 2.43 2juwA16 VAL 22 HG13 0.14 -0.02 -0.05 -0.04 0.97 1.01 2juwA16 VAL 22 HG23 0.03 0.05 0.06 -0.04 0.95 1.05 2juwA16 LEU 23 H 0.04 0.42 -0.25 -0.55 8.37 8.03 2juwA16 LEU 23 HA 0.07 0.01 0.51 -0.75 4.35 4.18 2juwA16 LEU 23 HB2 0.02 0.20 0.21 -0.04 1.64 2.03 2juwA16 LEU 23 HB3 0.02 -0.06 0.08 -0.04 1.64 1.64 2juwA16 LEU 23 HG 0.02 0.31 0.09 -0.04 1.64 2.02 2juwA16 LEU 23 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 2juwA16 LEU 23 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.83 2juwA16 GLU 24 H 0.02 0.57 -0.12 -0.55 8.60 8.52 2juwA16 GLU 24 HA 0.01 -0.00 0.50 -0.75 4.29 4.04 2juwA16 GLU 24 HB2 -0.00 0.16 0.23 -0.04 2.09 2.44 2juwA16 GLU 24 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.93 2juwA16 GLU 24 HG2 0.01 0.05 0.05 -0.04 2.34 2.41 2juwA16 GLU 24 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27 2juwA16 LYS 25 H -0.00 0.44 -0.23 -0.55 8.42 8.06 2juwA16 LYS 25 HA -0.10 0.00 0.39 -0.75 4.32 3.86 2juwA16 LYS 25 HB2 -0.10 0.20 0.23 -0.04 1.87 2.16 2juwA16 LYS 25 HB3 -0.34 -0.05 0.01 -0.04 1.79 1.37 2juwA16 LYS 25 HG2 -0.04 0.29 -0.00 -0.04 1.46 1.67 2juwA16 LYS 25 HG3 -0.05 -0.08 -0.03 -0.04 1.46 1.26 2juwA16 LYS 25 HD2 -0.09 -0.03 0.01 -0.04 1.69 1.54 2juwA16 LYS 25 HD3 -0.07 0.01 0.03 -0.04 1.68 1.61 2juwA16 LYS 25 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 2juwA16 LYS 25 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.85 2juwA16 HIS 26 H 0.06 0.33 -0.26 -0.55 8.41 7.99 2juwA16 HIS 26 HA -0.01 0.14 0.69 -0.75 4.63 4.70 2juwA16 HIS 26 HB2 -0.01 0.00 -0.00 -0.04 3.26 3.22 2juwA16 HIS 26 HB3 -0.01 -0.04 0.03 -0.04 3.20 3.14 2juwA16 HIS 26 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.89 2juwA16 HIS 26 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.64 2juwA16 LYS 27 H 0.05 0.15 -0.35 -0.55 8.42 7.72 2juwA16 LYS 27 HA 0.03 0.02 0.37 -0.75 4.32 3.98 2juwA16 LYS 27 HB2 0.02 0.12 -0.18 -0.04 1.87 1.79 2juwA16 LYS 27 HB3 0.02 -0.11 0.17 -0.04 1.79 1.82 2juwA16 LYS 27 HG2 -0.00 0.31 -0.00 -0.04 1.46 1.73 2juwA16 LYS 27 HG3 0.00 -0.07 -0.01 -0.04 1.46 1.33 2juwA16 LYS 27 HD2 0.01 -0.08 -0.01 -0.04 1.69 1.56 2juwA16 LYS 27 HD3 0.01 0.02 0.05 -0.04 1.68 1.71 2juwA16 LYS 27 HE2 0.00 -0.07 0.01 -0.04 2.99 2.89 2juwA16 LYS 27 HE3 -0.00 0.07 0.07 -0.04 2.99 3.09 2juwA16 ALA 28 H 0.04 0.32 0.08 -0.55 8.40 8.30 2juwA16 ALA 28 HA 0.02 0.17 0.70 -0.75 4.34 4.48 2juwA16 ALA 28 HB3 0.01 -0.03 0.01 -0.04 1.41 1.36 2juwA16 PRO 29 HA 0.01 0.16 0.44 -0.51 4.44 4.54 2juwA16 PRO 29 HB2 0.00 -0.17 0.09 -0.04 2.28 2.17 2juwA16 PRO 29 HB3 0.01 0.15 0.15 -0.04 2.02 2.28 2juwA16 PRO 29 HG2 0.00 -0.21 0.10 -0.04 2.03 1.88 2juwA16 PRO 29 HG3 0.00 0.14 0.11 -0.04 2.03 2.25 2juwA16 PRO 29 HD2 0.01 0.06 0.28 -0.04 3.68 3.99 2juwA16 PRO 29 HD3 0.01 0.40 0.25 -0.04 3.65 4.27 2juwA16 THR 30 H 0.00 0.20 0.16 -0.55 8.28 8.10 2juwA16 THR 30 HA 0.01 0.13 0.33 -0.75 4.39 4.10 2juwA16 THR 30 HB 0.00 -0.01 0.09 -0.04 4.32 4.36 2juwA16 THR 30 HG23 0.00 0.02 0.01 -0.04 1.22 1.22 2juwA16 ASP 31 H 0.00 0.09 -0.17 -0.55 8.40 7.77 2juwA16 ASP 31 HA 0.00 0.10 0.36 -0.75 4.63 4.34 2juwA16 ASP 31 HB2 0.00 -0.02 0.06 -0.04 2.71 2.71 2juwA16 ASP 31 HB3 0.00 0.06 0.01 -0.04 2.70 2.74 2juwA16 LEU 32 H 0.00 0.09 -0.27 -0.55 8.37 7.64 2juwA16 LEU 32 HA -0.00 0.06 0.33 -0.75 4.35 3.98 2juwA16 LEU 32 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.69 2juwA16 LEU 32 HB3 0.00 0.07 0.06 -0.04 1.64 1.73 2juwA16 LEU 32 HG -0.02 -0.01 -0.12 -0.04 1.64 1.45 2juwA16 LEU 32 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 2juwA16 LEU 32 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 2juwA16 SER 33 H 0.00 0.67 -0.27 -0.55 8.46 8.32 2juwA16 SER 33 HA -0.00 0.02 0.39 -0.75 4.49 4.14 2juwA16 SER 33 HB2 0.01 0.06 0.07 -0.04 3.95 4.05 2juwA16 SER 33 HB3 0.01 -0.04 -0.01 -0.04 3.93 3.85 2juwA16 LEU 34 H 0.01 0.57 -0.15 -0.55 8.37 8.26 2juwA16 LEU 34 HA 0.02 0.01 0.39 -0.75 4.35 4.02 2juwA16 LEU 34 HB2 0.01 0.12 0.16 -0.04 1.64 1.89 2juwA16 LEU 34 HB3 0.01 -0.04 0.03 -0.04 1.64 1.60 2juwA16 LEU 34 HG 0.01 0.26 0.12 -0.04 1.64 1.99 2juwA16 LEU 34 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.83 2juwA16 LEU 34 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 2juwA16 MET 35 H 0.00 0.44 -0.24 -0.55 8.47 8.13 2juwA16 MET 35 HA 0.01 0.03 0.48 -0.75 4.52 4.28 2juwA16 MET 35 HB2 -0.00 0.09 0.16 -0.04 2.15 2.36 2juwA16 MET 35 HB3 -0.00 -0.03 0.02 -0.04 2.03 1.97 2juwA16 MET 35 HG2 0.00 -0.04 0.02 -0.04 2.63 2.57 2juwA16 MET 35 HG3 0.00 0.22 0.08 -0.04 2.56 2.82 2juwA16 MET 35 HE3 -0.00 -0.01 -0.13 -0.04 2.10 1.92 2juwA16 ALA 36 H -0.01 0.68 -0.04 -0.55 8.40 8.48 2juwA16 ALA 36 HA -0.03 0.00 0.37 -0.75 4.34 3.94 2juwA16 ALA 36 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 2juwA16 LEU 37 H 0.00 0.70 -0.08 -0.55 8.37 8.44 2juwA16 LEU 37 HA 0.00 0.02 0.43 -0.75 4.35 4.05 2juwA16 LEU 37 HB2 0.02 0.17 0.17 -0.04 1.64 1.96 2juwA16 LEU 37 HB3 0.03 -0.03 -0.03 -0.04 1.64 1.57 2juwA16 LEU 37 HG 0.02 -0.02 -0.01 -0.04 1.64 1.59 2juwA16 LEU 37 HD13 0.02 -0.01 0.01 -0.04 0.93 0.90 2juwA16 LEU 37 HD23 0.00 0.03 0.01 -0.04 0.89 0.89 2juwA16 GLY 38 H 0.02 0.56 -0.17 -0.55 8.43 8.29 2juwA16 GLY 38 HA2 0.05 -0.01 0.38 -0.51 4.01 3.92 2juwA16 GLY 38 HA3 0.03 0.11 0.36 -0.51 4.01 4.00 2juwA16 ASN 39 H 0.01 0.78 -0.09 -0.55 8.53 8.68 2juwA16 ASN 39 HA 0.01 -0.01 0.42 -0.75 4.76 4.43 2juwA16 ASN 39 HB2 -0.01 0.13 0.14 -0.04 2.88 3.09 2juwA16 ASN 39 HB3 -0.00 -0.06 0.03 -0.04 2.79 2.72 2juwA16 ASN 39 HD21 -0.00 -0.06 -0.03 -0.04 7.03 6.89 2juwA16 ASN 39 HD22 -0.01 -0.01 -0.10 -0.04 7.74 7.57 2juwA16 CYS 40 H -0.00 0.54 -0.26 -0.55 8.50 8.23 2juwA16 CYS 40 HA 0.02 0.01 0.51 -0.75 4.58 4.36 2juwA16 CYS 40 HB2 -0.05 0.04 0.12 -0.04 2.97 3.04 2juwA16 CYS 40 HB3 -0.01 0.15 0.17 -0.04 2.97 3.25 2juwA16 VAL 41 H -0.00 0.51 -0.17 -0.55 8.24 8.03 2juwA16 VAL 41 HA -0.10 0.02 0.49 -0.75 4.13 3.78 2juwA16 VAL 41 HB -0.04 0.16 0.20 -0.04 2.12 2.40 2juwA16 VAL 41 HG13 -0.42 -0.02 -0.08 -0.04 0.97 0.41 2juwA16 VAL 41 HG23 -0.03 0.11 0.03 -0.04 0.95 1.01 2juwA16 THR 42 H -0.00 0.60 -0.02 -0.55 8.28 8.31 2juwA16 THR 42 HA -0.03 0.01 0.45 -0.75 4.39 4.07 2juwA16 THR 42 HB 0.02 0.10 0.09 -0.04 4.32 4.49 2juwA16 THR 42 HG23 0.00 -0.02 -0.00 -0.04 1.22 1.16 2juwA16 HIS 43 H 0.09 0.60 -0.23 -0.55 8.41 8.32 2juwA16 HIS 43 HA -0.03 -0.01 0.39 -0.75 4.63 4.24 2juwA16 HIS 43 HB2 -0.03 -0.01 0.12 -0.04 3.26 3.30 2juwA16 HIS 43 HB3 -0.04 0.09 0.34 -0.04 3.20 3.55 2juwA16 HIS 43 HD2 -0.02 -0.02 -0.03 -0.04 6.97 6.86 2juwA16 HIS 43 HE1 -0.03 -0.03 -0.05 -0.04 7.75 7.61 2juwA16 LEU 44 H -0.05 0.57 -0.21 -0.55 8.37 8.14 2juwA16 LEU 44 HA -0.46 0.02 0.34 -0.75 4.35 3.49 2juwA16 LEU 44 HB2 -0.09 0.13 0.14 -0.04 1.64 1.78 2juwA16 LEU 44 HB3 -0.11 -0.06 0.05 -0.04 1.64 1.48 2juwA16 LEU 44 HG 0.20 0.00 0.03 -0.04 1.64 1.83 2juwA16 LEU 44 HD13 0.04 0.01 -0.03 -0.04 0.93 0.91 2juwA16 LEU 44 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 2juwA16 LEU 45 H -0.11 0.41 -0.29 -0.55 8.37 7.84 2juwA16 LEU 45 HA -0.08 0.02 0.55 -0.75 4.35 4.08 2juwA16 LEU 45 HB2 -0.06 0.18 0.21 -0.04 1.64 1.93 2juwA16 LEU 45 HB3 -0.05 -0.08 0.04 -0.04 1.64 1.51 2juwA16 LEU 45 HG -0.12 0.20 0.06 -0.04 1.64 1.73 2juwA16 LEU 45 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.78 2juwA16 LEU 45 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 2juwA16 GLU 46 H -0.09 0.59 -0.12 -0.55 8.60 8.43 2juwA16 GLU 46 HA -0.05 0.04 0.40 -0.75 4.29 3.93 2juwA16 GLU 46 HB2 -0.03 0.10 0.12 -0.04 2.09 2.23 2juwA16 GLU 46 HB3 -0.04 0.04 0.04 -0.04 1.99 1.99 2juwA16 GLU 46 HG2 -0.02 -0.04 0.07 -0.04 2.34 2.31 2juwA16 GLU 46 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.27 2juwA16 ARG 47 H -0.16 0.04 -0.70 -0.55 8.46 7.09 2juwA16 ARG 47 HA -0.09 0.15 0.84 -0.75 4.34 4.49 2juwA16 ARG 47 HB2 -0.30 0.03 -0.02 -0.04 1.90 1.57 2juwA16 ARG 47 HB3 -0.36 -0.06 0.12 -0.04 1.80 1.46 2juwA16 ARG 47 HG2 -0.14 -0.05 -0.06 -0.04 1.67 1.38 2juwA16 ARG 47 HG3 -0.10 0.00 -0.25 -0.04 1.67 1.28 2juwA16 ARG 47 HD2 -0.04 0.00 -0.00 -0.04 3.22 3.14 2juwA16 ARG 47 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 2juwA16 LYS 48 H -0.13 0.66 0.15 -0.55 8.42 8.54 2juwA16 LYS 48 HA -0.05 0.17 0.79 -0.75 4.32 4.47 2juwA16 LYS 48 HB2 -0.07 0.07 0.11 -0.04 1.87 1.93 2juwA16 LYS 48 HB3 -0.04 -0.05 0.17 -0.04 1.79 1.82 2juwA16 LYS 48 HG2 -0.05 0.05 -0.15 -0.04 1.46 1.27 2juwA16 LYS 48 HG3 -0.11 -0.04 -0.08 -0.04 1.46 1.19 2juwA16 LYS 48 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 2juwA16 LYS 48 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 2juwA16 LYS 48 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.91 2juwA16 LYS 48 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2juwA16 VAL 49 H -0.06 0.26 -0.19 -0.55 8.24 7.70 2juwA16 VAL 49 HA -0.03 0.16 0.96 -0.75 4.13 4.46 2juwA16 VAL 49 HB -0.05 0.30 0.24 -0.04 2.12 2.57 2juwA16 VAL 49 HG13 -0.02 -0.00 -0.15 -0.04 0.97 0.76 2juwA16 VAL 49 HG23 -0.06 0.02 -0.10 -0.04 0.95 0.76 2juwA16 PRO 50 HA -0.01 0.10 0.45 -0.51 4.44 4.46 2juwA16 PRO 50 HB2 -0.01 -0.15 -0.04 -0.04 2.28 2.04 2juwA16 PRO 50 HB3 -0.01 0.09 0.11 -0.04 2.02 2.17 2juwA16 PRO 50 HG2 -0.01 -0.06 0.08 -0.04 2.03 2.01 2juwA16 PRO 50 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 2juwA16 PRO 50 HD2 -0.02 0.12 0.26 -0.04 3.68 4.00 2juwA16 PRO 50 HD3 -0.02 0.21 0.09 -0.04 3.65 3.89 2juwA16 SER 51 H -0.01 0.16 0.19 -0.55 8.46 8.25 2juwA16 SER 51 HA -0.01 0.20 0.26 -0.75 4.49 4.19 2juwA16 SER 51 HB2 -0.01 -0.08 0.19 -0.04 3.95 4.01 2juwA16 SER 51 HB3 -0.01 0.05 0.08 -0.04 3.93 4.01 2juwA16 GLU 52 H -0.01 0.12 -0.02 -0.55 8.60 8.15 2juwA16 GLU 52 HA -0.00 0.12 0.40 -0.75 4.29 4.06 2juwA16 GLU 52 HB2 -0.00 0.01 0.04 -0.04 2.09 2.10 2juwA16 GLU 52 HB3 0.00 0.04 0.11 -0.04 1.99 2.10 2juwA16 GLU 52 HG2 -0.00 0.03 0.01 -0.04 2.34 2.34 2juwA16 GLU 52 HG3 -0.00 -0.04 0.07 -0.04 2.34 2.32 2juwA16 SER 53 H -0.01 0.19 -0.57 -0.55 8.46 7.53 2juwA16 SER 53 HA 0.00 0.09 0.66 -0.75 4.49 4.49 2juwA16 SER 53 HB2 -0.00 -0.04 0.02 -0.04 3.95 3.89 2juwA16 SER 53 HB3 -0.01 0.19 0.03 -0.04 3.93 4.10 2juwA16 ARG 54 H -0.01 0.48 -0.20 -0.55 8.46 8.18 2juwA16 ARG 54 HA -0.02 0.03 0.34 -0.75 4.34 3.95 2juwA16 ARG 54 HB2 -0.01 0.09 0.13 -0.04 1.90 2.06 2juwA16 ARG 54 HB3 -0.02 -0.07 -0.06 -0.04 1.80 1.61 2juwA16 ARG 54 HG2 -0.03 0.22 -0.08 -0.04 1.67 1.74 2juwA16 ARG 54 HG3 -0.02 0.24 -0.22 -0.04 1.67 1.63 2juwA16 ARG 54 HD2 -0.02 -0.07 0.04 -0.04 3.22 3.13 2juwA16 ARG 54 HD3 -0.03 -0.10 -0.15 -0.04 3.22 2.90 2juwA16 GLN 55 H -0.00 0.27 -0.25 -0.55 8.47 7.94 2juwA16 GLN 55 HA 0.01 0.07 0.40 -0.75 4.36 4.09 2juwA16 GLN 55 HB2 0.00 0.05 0.10 -0.04 2.15 2.26 2juwA16 GLN 55 HB3 0.01 0.05 -0.03 -0.04 2.02 2.01 2juwA16 GLN 55 HG2 0.01 0.01 0.03 -0.04 2.40 2.40 2juwA16 GLN 55 HG3 0.01 0.02 0.01 -0.04 2.39 2.39 2juwA16 GLN 55 HE21 0.02 0.01 0.07 -0.04 6.97 7.02 2juwA16 GLN 55 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 2juwA16 ALA 56 H 0.01 0.19 -0.36 -0.55 8.40 7.68 2juwA16 ALA 56 HA 0.02 0.04 0.42 -0.75 4.34 4.06 2juwA16 ALA 56 HB3 0.01 0.04 0.15 -0.04 1.41 1.58 2juwA16 VAL 57 H 0.01 0.83 0.02 -0.55 8.24 8.55 2juwA16 VAL 57 HA 0.04 -0.01 0.44 -0.75 4.13 3.86 2juwA16 VAL 57 HB -0.01 0.11 0.10 -0.04 2.12 2.28 2juwA16 VAL 57 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.87 2juwA16 VAL 57 HG23 0.00 0.05 0.04 -0.04 0.95 1.00 2juwA16 ALA 58 H 0.02 0.61 -0.23 -0.55 8.40 8.26 2juwA16 ALA 58 HA 0.08 -0.01 0.41 -0.75 4.34 4.07 2juwA16 ALA 58 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 2juwA16 GLU 59 H 0.04 0.66 -0.14 -0.55 8.60 8.62 2juwA16 GLU 59 HA 0.04 -0.00 0.47 -0.75 4.29 4.04 2juwA16 GLU 59 HB2 0.03 0.15 0.23 -0.04 2.09 2.45 2juwA16 GLU 59 HB3 0.02 -0.06 0.03 -0.04 1.99 1.94 2juwA16 GLU 59 HG2 0.02 0.28 0.12 -0.04 2.34 2.72 2juwA16 GLU 59 HG3 0.02 -0.06 0.02 -0.04 2.34 2.28 2juwA16 GLN 60 H 0.05 0.64 -0.06 -0.55 8.47 8.56 2juwA16 GLN 60 HA 0.03 0.00 0.38 -0.75 4.36 4.02 2juwA16 GLN 60 HB2 0.08 0.06 0.21 -0.04 2.15 2.46 2juwA16 GLN 60 HB3 0.05 -0.05 0.03 -0.04 2.02 2.02 2juwA16 GLN 60 HG2 0.03 -0.05 0.04 -0.04 2.40 2.37 2juwA16 GLN 60 HG3 0.03 0.33 0.11 -0.04 2.39 2.83 2juwA16 GLN 60 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 2juwA16 GLN 60 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 2juwA16 PHE 61 H 0.19 0.88 -0.01 -0.55 8.34 8.85 2juwA16 PHE 61 HA 0.01 -0.01 0.37 -0.75 4.62 4.23 2juwA16 PHE 61 HB2 0.00 0.02 0.11 -0.04 3.15 3.24 2juwA16 PHE 61 HB3 0.00 0.08 0.14 -0.04 3.06 3.24 2juwA16 PHE 61 HD2 0.01 0.02 -0.07 -0.04 7.28 7.20 2juwA16 PHE 61 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.31 2juwA16 PHE 61 HZ 0.00 0.00 -0.03 -0.04 7.32 7.26 2juwA16 ALA 62 H 0.14 0.65 -0.15 -0.55 8.40 8.49 2juwA16 ALA 62 HA -0.04 -0.01 0.41 -0.75 4.34 3.94 2juwA16 ALA 62 HB3 0.05 0.03 0.14 -0.04 1.41 1.59 2juwA16 LYS 63 H -0.00 0.61 -0.15 -0.55 8.42 8.33 2juwA16 LYS 63 HA -0.03 0.02 0.51 -0.75 4.32 4.06 2juwA16 LYS 63 HB2 -0.00 0.10 0.14 -0.04 1.87 2.06 2juwA16 LYS 63 HB3 -0.01 -0.07 0.07 -0.04 1.79 1.75 2juwA16 LYS 63 HG2 0.00 -0.07 0.03 -0.04 1.46 1.38 2juwA16 LYS 63 HG3 0.01 0.33 0.16 -0.04 1.46 1.92 2juwA16 LYS 63 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 2juwA16 LYS 63 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.60 2juwA16 LYS 63 HE2 0.02 -0.01 -0.10 -0.04 2.99 2.85 2juwA16 LYS 63 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 2juwA16 ALA 64 H -0.07 0.66 -0.06 -0.55 8.40 8.38 2juwA16 ALA 64 HA -0.05 0.02 0.50 -0.75 4.34 4.05 2juwA16 ALA 64 HB3 -0.08 0.01 0.10 -0.04 1.41 1.40 2juwA16 LEU 65 H -0.31 0.76 -0.07 -0.55 8.37 8.21 2juwA16 LEU 65 HA -0.24 0.02 0.49 -0.75 4.35 3.87 2juwA16 LEU 65 HB2 -0.77 0.15 0.15 -0.04 1.64 1.13 2juwA16 LEU 65 HB3 -0.24 0.07 0.16 -0.04 1.64 1.59 2juwA16 LEU 65 HG -0.14 -0.04 -0.05 -0.04 1.64 1.37 2juwA16 LEU 65 HD13 -0.27 -0.01 0.01 -0.04 0.93 0.62 2juwA16 LEU 65 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.76 2juwA16 ALA 66 H -0.11 0.61 -0.09 -0.55 8.40 8.26 2juwA16 ALA 66 HA -0.04 0.01 0.45 -0.75 4.34 4.00 2juwA16 ALA 66 HB3 -0.03 0.02 0.15 -0.04 1.41 1.51 2juwA16 GLN 67 H -0.05 0.61 -0.25 -0.55 8.47 8.23 2juwA16 GLN 67 HA -0.01 -0.03 0.46 -0.75 4.36 4.03 2juwA16 GLN 67 HB2 -0.02 0.10 0.16 -0.04 2.15 2.35 2juwA16 GLN 67 HB3 -0.03 0.09 0.18 -0.04 2.02 2.21 2juwA16 GLN 67 HG2 -0.01 -0.01 -0.00 -0.04 2.40 2.34 2juwA16 GLN 67 HG3 -0.01 -0.02 -0.11 -0.04 2.39 2.22 2juwA16 GLN 67 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2juwA16 GLN 67 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66 2juwA16 SER 68 H -0.06 0.50 -0.31 -0.55 8.46 8.05 2juwA16 SER 68 HA -0.02 0.03 0.43 -0.75 4.49 4.17 2juwA16 SER 68 HB2 -0.06 0.17 0.17 -0.04 3.95 4.18 2juwA16 SER 68 HB3 -0.03 -0.07 0.05 -0.04 3.93 3.84 2juwA16 VAL 69 H -0.04 0.38 -0.27 -0.55 8.24 7.77 2juwA16 VAL 69 HA -0.02 0.08 0.61 -0.75 4.13 4.05 2juwA16 VAL 69 HB -0.02 0.12 0.19 -0.04 2.12 2.37 2juwA16 VAL 69 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.85 2juwA16 VAL 69 HG23 -0.03 0.05 0.03 -0.04 0.95 0.97 2juwA16 LYS 70 H -0.01 0.74 0.06 -0.55 8.42 8.66 2juwA16 LYS 70 HA 0.02 0.00 0.46 -0.75 4.32 4.05 2juwA16 LYS 70 HB2 0.01 0.07 0.13 -0.04 1.87 2.03 2juwA16 LYS 70 HB3 0.01 0.04 0.19 -0.04 1.79 1.98 2juwA16 LYS 70 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.35 2juwA16 LYS 70 HG3 0.04 -0.04 0.09 -0.04 1.46 1.51 2juwA16 LYS 70 HD2 0.03 -0.00 -0.00 -0.04 1.69 1.67 2juwA16 LYS 70 HD3 0.03 0.01 -0.01 -0.04 1.68 1.66 2juwA16 LYS 70 HE2 0.05 0.01 -0.01 -0.04 2.99 2.99 2juwA16 LYS 70 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 2juwA16 SER 71 H -0.00 0.79 -0.09 -0.55 8.46 8.61 2juwA16 SER 71 HA -0.01 0.03 0.48 -0.75 4.49 4.24 2juwA16 SER 71 HB2 -0.00 0.09 0.04 -0.04 3.95 4.04 2juwA16 SER 71 HB3 0.00 -0.05 0.09 -0.04 3.93 3.93 2juwA16 ASN 72 H -0.01 0.11 -0.92 -0.55 8.53 7.17 2juwA16 ASN 72 HA -0.01 0.05 0.59 -0.75 4.76 4.64 2juwA16 ASN 72 HB2 -0.01 0.24 0.25 -0.04 2.88 3.31 2juwA16 ASN 72 HB3 -0.01 0.17 0.18 -0.04 2.79 3.09 2juwA16 ASN 72 HD21 -0.01 -0.07 -0.01 -0.04 7.03 6.90 2juwA16 ASN 72 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.69 2juwA16 LEU 73 H 0.00 0.24 -0.17 -0.55 8.37 7.89 2juwA16 LEU 73 HA -0.01 0.14 0.77 -0.75 4.35 4.50 2juwA16 LEU 73 HB2 0.03 0.00 0.21 -0.04 1.64 1.84 2juwA16 LEU 73 HB3 0.01 -0.06 0.02 -0.04 1.64 1.56 2juwA16 LEU 73 HG -0.00 0.07 -0.01 -0.04 1.64 1.66 2juwA16 LEU 73 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 2juwA16 LEU 73 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 2juwA16 GLU 74 H 0.01 0.56 0.23 -0.55 8.60 8.85 2juwA16 GLU 74 HA -0.08 0.02 0.32 -0.75 4.29 3.79 2juwA16 GLU 74 HB2 -0.03 0.12 -0.36 -0.04 2.09 1.78 2juwA16 GLU 74 HB3 -0.06 -0.02 0.16 -0.04 1.99 2.03 2juwA16 GLU 74 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.25 2juwA16 GLU 74 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 2juwA16 HIS 75 H 0.13 0.01 -0.16 -0.55 8.41 7.84 2juwA16 HIS 75 HA -0.19 0.05 0.48 -0.75 4.63 4.21 2juwA16 HIS 75 HB2 -0.10 0.03 0.02 -0.04 3.26 3.18 2juwA16 HIS 75 HB3 -0.09 -0.02 0.05 -0.04 3.20 3.10 2juwA16 HIS 75 HD2 -0.05 -0.04 0.06 -0.04 6.97 6.90 2juwA16 HIS 75 HE1 0.03 -0.00 -0.00 -0.04 7.75 7.73 2juwA16 HIS 76 H -0.31 0.08 0.18 -0.55 8.41 7.82 2juwA16 HIS 76 HA -0.21 0.01 0.33 -0.75 4.63 4.01 2juwA16 HIS 76 HB2 0.02 -0.06 -0.02 -0.04 3.26 3.17 2juwA16 HIS 76 HB3 -0.02 0.05 0.13 -0.04 3.20 3.32 2juwA16 HIS 76 HD2 -0.01 0.01 0.03 -0.04 6.97 6.96 2juwA16 HIS 76 HE1 -0.07 -0.00 -0.01 -0.04 7.75 7.63 2juwA16 HIS 77 H -0.13 0.06 0.14 -0.55 8.41 7.94 2juwA16 HIS 77 HA -0.05 0.13 0.31 -0.75 4.63 4.26 2juwA16 HIS 77 HB2 0.03 -0.14 0.14 -0.04 3.26 3.25 2juwA16 HIS 77 HB3 0.01 0.08 0.02 -0.04 3.20 3.28 2juwA16 HIS 77 HD2 -0.06 0.00 0.02 -0.04 6.97 6.88 2juwA16 HIS 77 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.70 2juwA16 HIS 78 H 0.21 0.05 -0.05 -0.55 8.41 8.08 2juwA16 HIS 78 HA 0.01 -0.02 0.31 -0.75 4.63 4.17 2juwA16 HIS 78 HB2 -0.14 -0.04 -0.29 -0.04 3.26 2.76 2juwA16 HIS 78 HB3 0.07 0.28 -0.04 -0.04 3.20 3.48 2juwA16 HIS 78 HD2 -0.09 -0.03 -0.01 -0.04 6.97 6.80 2juwA16 HIS 78 HE1 0.04 -0.02 -0.04 -0.04 7.75 7.68 2juwA16 HIS 79 H 0.27 0.90 0.28 -0.55 8.41 9.31 2juwA16 HIS 79 HA -0.09 0.06 0.60 -0.75 4.63 4.44 2juwA16 HIS 79 HB2 0.11 0.01 0.11 -0.04 3.26 3.45 2juwA16 HIS 79 HB3 0.09 0.05 0.12 -0.04 3.20 3.41 2juwA16 HIS 79 HD2 0.02 0.00 0.02 -0.04 6.97 6.97 2juwA16 HIS 79 HE1 0.02 0.01 -0.04 -0.04 7.75 7.69 2juwA16 HIS 80 H -0.40 0.18 0.08 -0.55 8.41 7.72 2juwA16 HIS 80 HA -0.07 0.24 0.62 -0.75 4.63 4.65 2juwA16 HIS 80 HB2 -0.13 0.05 -0.04 -0.04 3.26 3.09 2juwA16 HIS 80 HB3 -0.19 -0.00 0.08 -0.04 3.20 3.04 2juwA16 HIS 80 HD2 -0.07 -0.01 0.02 -0.04 6.97 6.86 2juwA16 HIS 80 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.65