============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 13 0.840 10.151 -1.371 6.046 -99.200 -91.000 PHE 16 1.000 -0.131 -2.086 12.157 -99.200 -91.000 TRP 29 1.040 2.834 5.423 3.898 -99.200 -91.000 TRP6 29 1.020 0.563 4.952 3.466 -99.200 -91.000 TYR 31 0.840 9.891 10.558 3.124 -99.200 -91.000 HIS 42 0.900 2.776 16.344 -7.055 -99.200 -91.000 PHE 44 1.000 3.189 8.878 1.191 -99.200 -91.000 TYR 45 0.840 -0.610 7.409 -7.228 -99.200 -91.000 TYR 47 0.840 0.424 0.682 -7.857 -99.200 -91.000 TYR 48 0.840 -6.155 -2.207 -3.793 -99.200 -91.000 TYR 59 0.840 0.175 -6.169 -7.911 -99.200 -91.000 TYR 69 0.840 4.358 9.207 6.755 -99.200 -91.000 TRP 70 1.040 -4.346 7.224 8.470 -99.200 -91.000 TRP6 70 1.020 -6.539 6.370 8.639 -99.200 -91.000 HIS 71 0.900 -5.732 3.588 1.398 -99.200 -91.000 HIS 75 0.900 -15.711 -2.029 -2.592 -99.200 -91.000 TYR 82 0.840 -5.319 -9.576 -0.479 -99.200 -91.000 PHE 89 1.000 1.568 10.635 -6.783 -99.200 -91.000 PHE 97 1.000 7.004 -0.232 -8.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4yA1 GLY 1 HA2 0.01 -0.04 0.18 -0.51 4.01 3.64 1x4yA1 GLY 1 HA3 0.01 -0.09 0.21 -0.51 4.01 3.62 1x4yA1 SER 2 H 0.01 0.08 0.08 -0.55 8.46 8.08 1x4yA1 SER 2 HA 0.00 0.18 0.79 -0.75 4.49 4.71 1x4yA1 SER 2 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 1x4yA1 SER 2 HB3 0.00 -0.00 0.01 -0.04 3.93 3.90 1x4yA1 SER 3 H 0.00 0.18 0.11 -0.55 8.46 8.20 1x4yA1 SER 3 HA 0.00 0.17 0.90 -0.75 4.49 4.81 1x4yA1 SER 3 HB2 0.00 0.05 -0.08 -0.04 3.95 3.88 1x4yA1 SER 3 HB3 0.00 -0.01 0.13 -0.04 3.93 4.01 1x4yA1 GLY 4 H 0.00 0.19 -0.10 -0.55 8.43 7.97 1x4yA1 GLY 4 HA2 0.00 0.05 0.37 -0.51 4.01 3.92 1x4yA1 GLY 4 HA3 0.00 0.08 0.46 -0.51 4.01 4.04 1x4yA1 SER 5 H 0.01 0.18 -0.03 -0.55 8.46 8.07 1x4yA1 SER 5 HA 0.01 0.18 0.96 -0.75 4.49 4.88 1x4yA1 SER 5 HB2 0.01 -0.04 0.08 -0.04 3.95 3.96 1x4yA1 SER 5 HB3 0.01 0.12 -0.03 -0.04 3.93 4.00 1x4yA1 SER 6 H 0.01 0.17 0.07 -0.55 8.46 8.16 1x4yA1 SER 6 HA 0.01 0.15 0.69 -0.75 4.49 4.58 1x4yA1 SER 6 HB2 0.00 -0.01 0.02 -0.04 3.95 3.93 1x4yA1 SER 6 HB3 0.00 0.09 0.03 -0.04 3.93 4.01 1x4yA1 GLY 7 H 0.01 0.08 0.11 -0.55 8.43 8.08 1x4yA1 GLY 7 HA2 -0.00 -0.06 0.28 -0.51 4.01 3.72 1x4yA1 GLY 7 HA3 0.00 0.28 0.65 -0.51 4.01 4.44 1x4yA1 PRO 8 HA 0.05 -0.06 0.46 -0.51 4.44 4.39 1x4yA1 PRO 8 HB2 0.11 -0.03 0.02 -0.04 2.28 2.34 1x4yA1 PRO 8 HB3 0.12 0.02 0.04 -0.04 2.02 2.16 1x4yA1 PRO 8 HG2 0.03 0.10 0.04 -0.04 2.03 2.16 1x4yA1 PRO 8 HG3 -0.01 0.00 -0.06 -0.04 2.03 1.93 1x4yA1 PRO 8 HD2 -0.01 0.34 0.18 -0.04 3.68 4.16 1x4yA1 PRO 8 HD3 -0.01 0.05 0.09 -0.04 3.65 3.74 1x4yA1 VAL 9 H 0.02 0.15 0.28 -0.55 8.24 8.15 1x4yA1 VAL 9 HA 0.03 0.17 0.69 -0.75 4.13 4.26 1x4yA1 VAL 9 HB 0.02 0.01 -0.00 -0.04 2.12 2.10 1x4yA1 VAL 9 HG13 0.02 0.04 -0.13 -0.04 0.97 0.86 1x4yA1 VAL 9 HG23 0.01 0.00 0.10 -0.04 0.95 1.02 1x4yA1 ALA 10 H -0.00 0.06 0.16 -0.55 8.40 8.07 1x4yA1 ALA 10 HA -0.02 0.03 0.37 -0.75 4.34 3.97 1x4yA1 ALA 10 HB3 -0.08 0.01 0.06 -0.04 1.41 1.36 1x4yA1 GLY 11 H 0.02 -0.15 -0.75 -0.55 8.43 7.00 1x4yA1 GLY 11 HA2 0.07 -0.07 0.33 -0.51 4.01 3.82 1x4yA1 GLY 11 HA3 0.04 0.15 0.33 -0.51 4.01 4.02 1x4yA1 PRO 12 HA 0.14 0.15 0.52 -0.51 4.44 4.74 1x4yA1 PRO 12 HB2 -0.05 -0.04 -0.06 -0.04 2.28 2.08 1x4yA1 PRO 12 HB3 0.04 0.04 0.04 -0.04 2.02 2.10 1x4yA1 PRO 12 HG2 -0.11 0.05 -0.03 -0.04 2.03 1.90 1x4yA1 PRO 12 HG3 -0.11 0.01 0.00 -0.04 2.03 1.89 1x4yA1 PRO 12 HD2 0.03 0.19 0.28 -0.04 3.68 4.13 1x4yA1 PRO 12 HD3 0.15 0.06 0.20 -0.04 3.65 4.02 1x4yA1 TYR 13 H 0.22 0.40 0.26 -0.55 8.29 8.62 1x4yA1 TYR 13 HA 0.06 0.11 0.95 -0.75 4.56 4.93 1x4yA1 TYR 13 HB2 0.05 0.13 -0.04 -0.04 3.06 3.16 1x4yA1 TYR 13 HB3 0.07 -0.05 0.06 -0.04 2.98 3.02 1x4yA1 TYR 13 HD2 0.06 -0.08 -0.00 -0.04 7.15 7.09 1x4yA1 TYR 13 HE2 0.06 -0.04 -0.03 -0.04 6.85 6.79 1x4yA1 ILE 14 H 0.01 0.13 0.14 -0.55 8.25 7.99 1x4yA1 ILE 14 HA -0.00 0.09 0.62 -0.75 4.18 4.14 1x4yA1 ILE 14 HB -0.01 0.01 0.10 -0.04 1.89 1.95 1x4yA1 ILE 14 HG12 0.16 0.03 -0.13 -0.04 1.49 1.51 1x4yA1 ILE 14 HG13 0.06 -0.09 0.01 -0.04 1.21 1.16 1x4yA1 ILE 14 HG23 0.06 0.01 -0.16 -0.04 0.93 0.80 1x4yA1 ILE 14 HD13 0.08 0.01 -0.03 -0.04 0.88 0.89 1x4yA1 THR 15 H -0.09 0.45 0.40 -0.55 8.28 8.49 1x4yA1 THR 15 HA -0.24 0.19 0.87 -0.75 4.39 4.46 1x4yA1 THR 15 HB 0.01 -0.02 0.14 -0.04 4.32 4.41 1x4yA1 THR 15 HG23 -0.31 -0.02 -0.27 -0.04 1.22 0.59 1x4yA1 PHE 16 H 0.07 0.20 0.10 -0.55 8.34 8.16 1x4yA1 PHE 16 HA -0.01 0.13 0.69 -0.75 4.62 4.67 1x4yA1 PHE 16 HB2 -0.02 0.10 -0.19 -0.04 3.15 3.00 1x4yA1 PHE 16 HB3 -0.01 -0.19 0.18 -0.04 3.06 3.00 1x4yA1 PHE 16 HD2 0.01 -0.01 -0.08 -0.04 7.28 7.16 1x4yA1 PHE 16 HE2 0.00 -0.01 -0.09 -0.04 7.38 7.25 1x4yA1 PHE 16 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.19 1x4yA1 THR 17 H -0.48 0.23 0.04 -0.55 8.28 7.52 1x4yA1 THR 17 HA -0.09 0.17 0.85 -0.75 4.39 4.57 1x4yA1 THR 17 HB -0.06 0.01 -0.15 -0.04 4.32 4.08 1x4yA1 THR 17 HG23 0.04 0.03 -0.13 -0.04 1.22 1.11 1x4yA1 ASP 18 H -0.14 0.69 0.27 -0.55 8.40 8.66 1x4yA1 ASP 18 HA -0.16 0.18 0.80 -0.75 4.63 4.70 1x4yA1 ASP 18 HB2 -0.52 -0.02 -0.19 -0.04 2.71 1.94 1x4yA1 ASP 18 HB3 -0.06 -0.03 -0.07 -0.04 2.70 2.50 1x4yA1 ALA 19 H -0.05 0.22 0.10 -0.55 8.40 8.13 1x4yA1 ALA 19 HA 0.01 0.07 1.02 -0.75 4.34 4.69 1x4yA1 ALA 19 HB3 -0.02 0.07 0.03 -0.04 1.41 1.44 1x4yA1 VAL 20 H 0.03 0.11 0.02 -0.55 8.24 7.85 1x4yA1 VAL 20 HA 0.04 0.10 0.39 -0.75 4.13 3.90 1x4yA1 VAL 20 HB 0.04 -0.05 -0.18 -0.04 2.12 1.89 1x4yA1 VAL 20 HG13 0.05 0.00 -0.05 -0.04 0.97 0.93 1x4yA1 VAL 20 HG23 0.08 -0.02 -0.14 -0.04 0.95 0.83 1x4yA1 ASN 21 H 0.02 0.53 -0.03 -0.55 8.53 8.51 1x4yA1 ASN 21 HA 0.01 0.21 0.48 -0.75 4.76 4.71 1x4yA1 ASN 21 HB2 0.02 -0.03 -0.15 -0.04 2.88 2.68 1x4yA1 ASN 21 HB3 0.01 -0.18 0.14 -0.04 2.79 2.72 1x4yA1 ASN 21 HD21 0.01 -0.06 -0.07 -0.04 7.03 6.87 1x4yA1 ASN 21 HD22 0.01 0.04 -0.02 -0.04 7.74 7.73 1x4yA1 GLU 22 H 0.01 0.24 0.12 -0.55 8.60 8.42 1x4yA1 GLU 22 HA 0.01 0.01 0.55 -0.75 4.29 4.11 1x4yA1 GLU 22 HB2 0.01 0.01 -0.00 -0.04 2.09 2.07 1x4yA1 GLU 22 HB3 0.01 0.07 -0.18 -0.04 1.99 1.85 1x4yA1 GLU 22 HG2 0.00 -0.06 -0.06 -0.04 2.34 2.18 1x4yA1 GLU 22 HG3 0.00 0.06 -0.04 -0.04 2.34 2.32 1x4yA1 THR 23 H 0.01 -0.04 -0.34 -0.55 8.28 7.37 1x4yA1 THR 23 HA 0.05 0.30 0.56 -0.75 4.39 4.53 1x4yA1 THR 23 HB -0.01 -0.20 0.21 -0.04 4.32 4.27 1x4yA1 THR 23 HG23 -0.00 0.08 -0.22 -0.04 1.22 1.04 1x4yA1 THR 24 H 0.03 0.14 -0.31 -0.55 8.28 7.59 1x4yA1 THR 24 HA 0.02 0.48 0.97 -0.75 4.39 5.11 1x4yA1 THR 24 HB 0.03 -0.16 -0.12 -0.04 4.32 4.03 1x4yA1 THR 24 HG23 0.02 0.03 -0.06 -0.04 1.22 1.16 1x4yA1 ILE 25 H 0.01 0.73 0.24 -0.55 8.25 8.67 1x4yA1 ILE 25 HA 0.04 -0.12 1.04 -0.75 4.18 4.38 1x4yA1 ILE 25 HB 0.06 -0.03 -0.02 -0.04 1.89 1.85 1x4yA1 ILE 25 HG12 0.02 -0.00 -0.10 -0.04 1.49 1.37 1x4yA1 ILE 25 HG13 0.08 -0.06 -0.67 -0.04 1.21 0.52 1x4yA1 ILE 25 HG23 0.07 0.06 -0.17 -0.04 0.93 0.84 1x4yA1 ILE 25 HD13 0.14 0.01 -0.16 -0.04 0.88 0.83 1x4yA1 MET 26 H 0.07 0.60 0.30 -0.55 8.47 8.89 1x4yA1 MET 26 HA 0.15 0.24 1.10 -0.75 4.52 5.25 1x4yA1 MET 26 HB2 0.16 -0.03 -0.06 -0.04 2.15 2.18 1x4yA1 MET 26 HB3 0.18 -0.02 0.05 -0.04 2.03 2.19 1x4yA1 MET 26 HG2 0.26 -0.01 -0.14 -0.04 2.63 2.70 1x4yA1 MET 26 HG3 0.32 0.05 -0.43 -0.04 2.56 2.45 1x4yA1 MET 26 HE3 0.36 -0.00 -0.18 -0.04 2.10 2.24 1x4yA1 LEU 27 H 0.22 0.52 0.30 -0.55 8.37 8.86 1x4yA1 LEU 27 HA 0.24 0.21 0.93 -0.75 4.35 4.98 1x4yA1 LEU 27 HB2 0.18 0.13 0.13 -0.04 1.64 2.04 1x4yA1 LEU 27 HB3 0.16 -0.07 -0.13 -0.04 1.64 1.57 1x4yA1 LEU 27 HG 0.47 -0.03 -0.25 -0.04 1.64 1.78 1x4yA1 LEU 27 HD13 0.23 -0.00 -0.15 -0.04 0.93 0.96 1x4yA1 LEU 27 HD23 0.31 -0.02 0.04 -0.04 0.89 1.18 1x4yA1 LYS 28 H 0.31 0.39 0.27 -0.55 8.42 8.83 1x4yA1 LYS 28 HA -0.22 0.26 1.12 -0.75 4.32 4.73 1x4yA1 LYS 28 HB2 0.02 -0.08 0.08 -0.04 1.87 1.85 1x4yA1 LYS 28 HB3 -0.15 0.16 0.08 -0.04 1.79 1.83 1x4yA1 LYS 28 HG2 -0.03 0.03 -0.04 -0.04 1.46 1.38 1x4yA1 LYS 28 HG3 0.13 -0.12 -0.33 -0.04 1.46 1.09 1x4yA1 LYS 28 HD2 -0.73 -0.02 -0.08 -0.04 1.69 0.81 1x4yA1 LYS 28 HD3 -0.29 0.04 -0.06 -0.04 1.68 1.33 1x4yA1 LYS 28 HE2 -0.20 -0.01 -0.09 -0.04 2.99 2.64 1x4yA1 LYS 28 HE3 -0.23 -0.03 -0.13 -0.04 2.99 2.57 1x4yA1 TRP 29 H -0.81 0.44 0.21 -0.55 7.97 7.27 1x4yA1 TRP 29 HA -0.08 0.09 0.95 -0.75 4.62 4.83 1x4yA1 TRP 29 HB2 -0.17 -0.03 -0.10 -0.04 3.23 2.89 1x4yA1 TRP 29 HB3 -0.13 -0.02 -0.19 -0.04 3.23 2.85 1x4yA1 TRP 29 HD1 -0.86 -0.01 -0.34 -0.04 7.22 5.97 1x4yA1 TRP 29 HE1 -2.13 0.17 -0.02 -0.04 10.20 8.18 1x4yA1 TRP 29 HE3 -0.04 -0.06 -0.29 -0.04 7.59 7.16 1x4yA1 TRP 29 HZ2 -0.19 0.28 -0.20 -0.04 7.44 7.28 1x4yA1 TRP 29 HZ3 0.05 0.02 -0.22 -0.04 7.13 6.93 1x4yA1 TRP 29 HH2 -0.09 0.03 -0.39 -0.04 7.19 6.70 1x4yA1 MET 30 H 0.19 0.42 0.25 -0.55 8.47 8.79 1x4yA1 MET 30 HA 0.37 0.21 0.96 -0.75 4.52 5.30 1x4yA1 MET 30 HB2 0.21 -0.00 0.08 -0.04 2.15 2.39 1x4yA1 MET 30 HB3 0.14 0.01 -0.03 -0.04 2.03 2.11 1x4yA1 MET 30 HG2 0.26 0.16 0.09 -0.04 2.63 3.10 1x4yA1 MET 30 HG3 0.24 -0.05 -0.44 -0.04 2.56 2.27 1x4yA1 MET 30 HE3 0.14 -0.00 -0.15 -0.04 2.10 2.04 1x4yA1 TYR 31 H 0.51 0.21 0.14 -0.55 8.29 8.60 1x4yA1 TYR 31 HA 0.20 0.16 0.90 -0.75 4.56 5.07 1x4yA1 TYR 31 HB2 0.37 0.06 -0.12 -0.04 3.06 3.32 1x4yA1 TYR 31 HB3 0.42 -0.00 0.05 -0.04 2.98 3.41 1x4yA1 TYR 31 HD2 0.21 0.00 -0.18 -0.04 7.15 7.14 1x4yA1 TYR 31 HE2 0.11 -0.04 -0.12 -0.04 6.85 6.76 1x4yA1 ILE 32 H -0.33 0.25 -0.04 -0.55 8.25 7.58 1x4yA1 ILE 32 HA 0.01 0.20 0.86 -0.75 4.18 4.50 1x4yA1 ILE 32 HB -0.11 0.07 0.11 -0.04 1.89 1.92 1x4yA1 ILE 32 HG12 0.01 0.03 -0.05 -0.04 1.49 1.44 1x4yA1 ILE 32 HG13 0.06 0.02 -0.23 -0.04 1.21 1.02 1x4yA1 ILE 32 HG23 -0.02 -0.03 -0.07 -0.04 0.93 0.77 1x4yA1 ILE 32 HD13 0.07 0.02 -0.13 -0.04 0.88 0.79 1x4yA1 PRO 33 HA 0.09 0.04 0.34 -0.51 4.44 4.40 1x4yA1 PRO 33 HB2 0.11 0.07 -0.05 -0.04 2.28 2.37 1x4yA1 PRO 33 HB3 0.26 0.04 0.03 -0.04 2.02 2.31 1x4yA1 PRO 33 HG2 0.08 -0.01 0.09 -0.04 2.03 2.15 1x4yA1 PRO 33 HG3 0.15 0.08 0.06 -0.04 2.03 2.28 1x4yA1 PRO 33 HD2 0.08 0.08 0.30 -0.04 3.68 4.10 1x4yA1 PRO 33 HD3 0.23 0.33 -0.03 -0.04 3.65 4.14 1x4yA1 ALA 34 H 0.02 0.12 -0.11 -0.55 8.40 7.89 1x4yA1 ALA 34 HA 0.02 0.07 0.35 -0.75 4.34 4.02 1x4yA1 ALA 34 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 1x4yA1 SER 35 H -0.02 0.08 -0.27 -0.55 8.46 7.69 1x4yA1 SER 35 HA -0.00 0.18 0.68 -0.75 4.49 4.60 1x4yA1 SER 35 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.93 1x4yA1 SER 35 HB3 -0.03 0.01 0.12 -0.04 3.93 3.99 1x4yA1 ASN 36 H 0.01 0.71 -0.57 -0.55 8.53 8.13 1x4yA1 ASN 36 HA 0.01 0.08 0.97 -0.75 4.76 5.06 1x4yA1 ASN 36 HB2 -0.09 0.18 0.00 -0.04 2.88 2.93 1x4yA1 ASN 36 HB3 0.08 0.13 0.17 -0.04 2.79 3.13 1x4yA1 ASN 36 HD21 0.05 0.07 0.17 -0.04 7.03 7.29 1x4yA1 ASN 36 HD22 0.17 0.05 0.03 -0.04 7.74 7.94 1x4yA1 ASN 37 H 0.06 0.09 0.10 -0.55 8.53 8.24 1x4yA1 ASN 37 HA 0.03 0.27 0.73 -0.75 4.76 5.03 1x4yA1 ASN 37 HB2 0.04 -0.06 0.08 -0.04 2.88 2.90 1x4yA1 ASN 37 HB3 0.03 0.04 0.17 -0.04 2.79 2.98 1x4yA1 ASN 37 HD21 0.02 -0.00 0.04 -0.04 7.03 7.05 1x4yA1 ASN 37 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 1x4yA1 ASN 38 H 0.08 0.16 -0.61 -0.55 8.53 7.62 1x4yA1 ASN 38 HA 0.10 0.00 0.22 -0.75 4.76 4.33 1x4yA1 ASN 38 HB2 0.05 0.03 -0.04 -0.04 2.88 2.88 1x4yA1 ASN 38 HB3 0.04 0.10 -0.07 -0.04 2.79 2.81 1x4yA1 ASN 38 HD21 0.03 0.02 0.02 -0.04 7.03 7.05 1x4yA1 ASN 38 HD22 0.03 -0.03 0.02 -0.04 7.74 7.71 1x4yA1 THR 39 H 0.09 -0.09 -0.43 -0.55 8.28 7.29 1x4yA1 THR 39 HA 0.02 0.25 0.84 -0.75 4.39 4.74 1x4yA1 THR 39 HB 0.03 0.07 -0.07 -0.04 4.32 4.31 1x4yA1 THR 39 HG23 0.04 -0.05 -0.17 -0.04 1.22 1.01 1x4yA1 PRO 40 HA -0.05 0.05 0.43 -0.51 4.44 4.36 1x4yA1 PRO 40 HB2 -0.02 0.03 -0.05 -0.04 2.28 2.21 1x4yA1 PRO 40 HB3 -0.02 0.05 0.09 -0.04 2.02 2.09 1x4yA1 PRO 40 HG2 -0.00 -0.06 0.12 -0.04 2.03 2.05 1x4yA1 PRO 40 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 1x4yA1 PRO 40 HD2 -0.00 0.05 0.24 -0.04 3.68 3.93 1x4yA1 PRO 40 HD3 0.00 0.25 0.23 -0.04 3.65 4.09 1x4yA1 ILE 41 H -0.13 0.16 0.20 -0.55 8.25 7.93 1x4yA1 ILE 41 HA -0.22 0.09 0.89 -0.75 4.18 4.19 1x4yA1 ILE 41 HB -0.42 0.04 0.14 -0.04 1.89 1.60 1x4yA1 ILE 41 HG12 -0.10 -0.01 -0.10 -0.04 1.49 1.24 1x4yA1 ILE 41 HG13 -0.19 0.00 0.06 -0.04 1.21 1.04 1x4yA1 ILE 41 HG23 -0.58 -0.03 0.18 -0.04 0.93 0.45 1x4yA1 ILE 41 HD13 -0.24 0.01 0.01 -0.04 0.88 0.62 1x4yA1 HIS 42 H -0.42 0.41 0.52 -0.55 8.41 8.37 1x4yA1 HIS 42 HA -0.31 0.07 0.56 -0.75 4.63 4.20 1x4yA1 HIS 42 HB2 -1.11 0.10 0.05 -0.04 3.26 2.26 1x4yA1 HIS 42 HB3 -0.59 0.01 -0.05 -0.04 3.20 2.53 1x4yA1 HIS 42 HD2 -0.19 0.08 -0.10 -0.04 6.97 6.72 1x4yA1 HIS 42 HE1 -0.01 0.07 -0.01 -0.04 7.75 7.75 1x4yA1 GLY 43 H -0.89 0.26 0.12 -0.55 8.43 7.37 1x4yA1 GLY 43 HA2 -0.36 -0.02 0.32 -0.51 4.01 3.44 1x4yA1 GLY 43 HA3 -0.32 -0.04 0.35 -0.51 4.01 3.48 1x4yA1 PHE 44 H -0.11 0.12 0.24 -0.55 8.34 8.04 1x4yA1 PHE 44 HA -0.19 -0.00 0.79 -0.75 4.62 4.47 1x4yA1 PHE 44 HB2 -0.09 0.07 -0.03 -0.04 3.15 3.05 1x4yA1 PHE 44 HB3 -0.70 -0.00 -0.09 -0.04 3.06 2.22 1x4yA1 PHE 44 HD2 -0.06 0.08 -0.00 -0.04 7.28 7.26 1x4yA1 PHE 44 HE2 0.03 0.01 -0.05 -0.04 7.38 7.32 1x4yA1 PHE 44 HZ -0.11 -0.08 -0.04 -0.04 7.32 7.05 1x4yA1 TYR 45 H 0.10 0.52 0.35 -0.55 8.29 8.70 1x4yA1 TYR 45 HA -0.09 0.24 0.74 -0.75 4.56 4.69 1x4yA1 TYR 45 HB2 -0.01 0.23 0.14 -0.04 3.06 3.38 1x4yA1 TYR 45 HB3 0.02 -0.03 -0.07 -0.04 2.98 2.86 1x4yA1 TYR 45 HD2 -0.32 0.02 -0.29 -0.04 7.15 6.53 1x4yA1 TYR 45 HE2 -1.15 -0.01 -0.12 -0.04 6.85 5.53 1x4yA1 ILE 46 H 0.03 0.14 0.26 -0.55 8.25 8.12 1x4yA1 ILE 46 HA 0.07 0.09 1.11 -0.75 4.18 4.69 1x4yA1 ILE 46 HB 0.04 -0.05 0.12 -0.04 1.89 1.96 1x4yA1 ILE 46 HG12 -0.22 -0.02 -0.17 -0.04 1.49 1.04 1x4yA1 ILE 46 HG13 -0.28 -0.04 -0.76 -0.04 1.21 0.09 1x4yA1 ILE 46 HG23 0.22 0.01 -0.14 -0.04 0.93 0.98 1x4yA1 ILE 46 HD13 -0.21 0.01 -0.17 -0.04 0.88 0.46 1x4yA1 TYR 47 H 0.28 0.43 0.33 -0.55 8.29 8.78 1x4yA1 TYR 47 HA -0.14 0.33 0.87 -0.75 4.56 4.87 1x4yA1 TYR 47 HB2 -0.23 -0.06 -0.02 -0.04 3.06 2.71 1x4yA1 TYR 47 HB3 -0.27 -0.05 0.01 -0.04 2.98 2.64 1x4yA1 TYR 47 HD2 -0.15 -0.10 -0.21 -0.04 7.15 6.66 1x4yA1 TYR 47 HE2 -0.18 -0.03 -0.17 -0.04 6.85 6.43 1x4yA1 TYR 48 H -0.21 0.17 0.26 -0.55 8.29 7.96 1x4yA1 TYR 48 HA 0.25 0.15 0.66 -0.75 4.56 4.87 1x4yA1 TYR 48 HB2 -0.02 0.00 -0.01 -0.04 3.06 2.99 1x4yA1 TYR 48 HB3 0.12 0.10 -0.08 -0.04 2.98 3.07 1x4yA1 TYR 48 HD2 0.00 0.02 -0.40 -0.04 7.15 6.73 1x4yA1 TYR 48 HE2 0.00 0.05 -0.06 -0.04 6.85 6.79 1x4yA1 ARG 49 H 0.12 0.38 0.14 -0.55 8.46 8.55 1x4yA1 ARG 49 HA -0.10 0.11 0.42 -0.75 4.34 4.02 1x4yA1 ARG 49 HB2 -0.26 0.01 -0.02 -0.04 1.90 1.59 1x4yA1 ARG 49 HB3 -0.22 0.13 -0.25 -0.04 1.80 1.42 1x4yA1 ARG 49 HG2 -1.91 -0.06 -0.20 -0.04 1.67 -0.54 1x4yA1 ARG 49 HG3 -0.33 -0.00 -0.12 -0.04 1.67 1.17 1x4yA1 ARG 49 HD2 -0.17 0.05 -0.87 -0.04 3.22 2.19 1x4yA1 ARG 49 HD3 -0.34 -0.04 -0.26 -0.04 3.22 2.53 1x4yA1 PRO 50 HA 0.01 0.09 0.44 -0.51 4.44 4.48 1x4yA1 PRO 50 HB2 0.02 -0.11 0.01 -0.04 2.28 2.16 1x4yA1 PRO 50 HB3 -0.02 0.08 0.10 -0.04 2.02 2.14 1x4yA1 PRO 50 HG2 -0.05 -0.04 0.07 -0.04 2.03 1.97 1x4yA1 PRO 50 HG3 -0.04 0.11 0.06 -0.04 2.03 2.12 1x4yA1 PRO 50 HD2 -0.11 0.12 0.19 -0.04 3.68 3.84 1x4yA1 PRO 50 HD3 -0.12 0.19 0.14 -0.04 3.65 3.81 1x4yA1 THR 51 H 0.17 0.20 0.13 -0.55 8.28 8.24 1x4yA1 THR 51 HA 0.03 0.09 0.36 -0.75 4.39 4.12 1x4yA1 THR 51 HB 0.10 0.12 0.25 -0.04 4.32 4.74 1x4yA1 THR 51 HG23 0.05 -0.01 -0.11 -0.04 1.22 1.11 1x4yA1 ASP 52 H 0.03 -0.07 -0.52 -0.55 8.40 7.29 1x4yA1 ASP 52 HA 0.01 0.12 0.45 -0.75 4.63 4.45 1x4yA1 ASP 52 HB2 0.03 -0.06 0.03 -0.04 2.71 2.67 1x4yA1 ASP 52 HB3 0.01 -0.01 -0.09 -0.04 2.70 2.57 1x4yA1 SER 53 H -0.03 0.37 -0.45 -0.55 8.46 7.80 1x4yA1 SER 53 HA -0.05 -0.02 0.27 -0.75 4.49 3.94 1x4yA1 SER 53 HB2 -0.12 0.29 -0.04 -0.04 3.95 4.03 1x4yA1 SER 53 HB3 -0.12 -0.15 -0.01 -0.04 3.93 3.61 1x4yA1 ASP 54 H -0.06 0.01 0.14 -0.55 8.40 7.94 1x4yA1 ASP 54 HA -0.03 0.27 0.82 -0.75 4.63 4.94 1x4yA1 ASP 54 HB2 -0.03 0.02 0.09 -0.04 2.71 2.74 1x4yA1 ASP 54 HB3 -0.03 -0.09 0.11 -0.04 2.70 2.65 1x4yA1 ASN 55 H -0.06 0.10 0.17 -0.55 8.53 8.19 1x4yA1 ASN 55 HA -0.04 0.26 0.57 -0.75 4.76 4.79 1x4yA1 ASN 55 HB2 -0.01 -0.09 0.13 -0.04 2.88 2.87 1x4yA1 ASN 55 HB3 -0.02 0.20 -0.01 -0.04 2.79 2.92 1x4yA1 ASN 55 HD21 -0.02 0.06 -0.06 -0.04 7.03 6.97 1x4yA1 ASN 55 HD22 -0.02 0.05 -0.40 -0.04 7.74 7.33 1x4yA1 ASP 56 H 0.02 0.24 0.12 -0.55 8.40 8.23 1x4yA1 ASP 56 HA 0.05 0.06 0.34 -0.75 4.63 4.33 1x4yA1 ASP 56 HB2 0.19 0.04 0.11 -0.04 2.71 3.01 1x4yA1 ASP 56 HB3 0.09 -0.00 0.04 -0.04 2.70 2.79 1x4yA1 SER 57 H 0.00 -0.04 -0.63 -0.55 8.46 7.24 1x4yA1 SER 57 HA 0.01 0.06 0.25 -0.75 4.49 4.06 1x4yA1 SER 57 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.91 1x4yA1 SER 57 HB3 -0.02 -0.06 -0.03 -0.04 3.93 3.78 1x4yA1 ASP 58 H -0.07 0.42 -0.64 -0.55 8.40 7.56 1x4yA1 ASP 58 HA -0.06 0.08 0.64 -0.75 4.63 4.53 1x4yA1 ASP 58 HB2 -0.18 0.03 0.09 -0.04 2.71 2.62 1x4yA1 ASP 58 HB3 -0.13 -0.01 0.02 -0.04 2.70 2.55 1x4yA1 TYR 59 H -0.11 -0.00 0.06 -0.55 8.29 7.69 1x4yA1 TYR 59 HA -0.09 0.04 0.32 -0.75 4.56 4.08 1x4yA1 TYR 59 HB2 0.06 0.15 0.19 -0.04 3.06 3.42 1x4yA1 TYR 59 HB3 0.21 0.03 -0.03 -0.04 2.98 3.14 1x4yA1 TYR 59 HD2 0.03 -0.05 -0.12 -0.04 7.15 6.97 1x4yA1 TYR 59 HE2 0.06 0.01 -0.15 -0.04 6.85 6.73 1x4yA1 LYS 60 H -0.28 0.19 0.39 -0.55 8.42 8.18 1x4yA1 LYS 60 HA -0.27 0.22 0.83 -0.75 4.32 4.34 1x4yA1 LYS 60 HB2 -1.20 -0.01 0.21 -0.04 1.87 0.83 1x4yA1 LYS 60 HB3 -0.48 -0.12 0.20 -0.04 1.79 1.35 1x4yA1 LYS 60 HG2 -0.18 -0.03 0.12 -0.04 1.46 1.33 1x4yA1 LYS 60 HG3 -0.22 0.23 0.09 -0.04 1.46 1.52 1x4yA1 LYS 60 HD2 -0.12 -0.01 0.05 -0.04 1.69 1.57 1x4yA1 LYS 60 HD3 -0.04 -0.05 0.06 -0.04 1.68 1.62 1x4yA1 LYS 60 HE2 -0.04 -0.01 0.06 -0.04 2.99 2.95 1x4yA1 LYS 60 HE3 -0.03 0.01 0.06 -0.04 2.99 2.98 1x4yA1 LYS 61 H -0.36 0.19 0.18 -0.55 8.42 7.88 1x4yA1 LYS 61 HA -0.80 0.22 0.70 -0.75 4.32 3.68 1x4yA1 LYS 61 HB2 -0.94 0.10 -0.24 -0.04 1.87 0.75 1x4yA1 LYS 61 HB3 -0.46 -0.02 0.06 -0.04 1.79 1.33 1x4yA1 LYS 61 HG2 -0.55 -0.07 -0.26 -0.04 1.46 0.54 1x4yA1 LYS 61 HG3 -0.74 -0.05 -0.09 -0.04 1.46 0.54 1x4yA1 LYS 61 HD2 -1.41 -0.02 -0.12 -0.04 1.69 0.10 1x4yA1 LYS 61 HD3 -0.60 0.06 -0.11 -0.04 1.68 0.99 1x4yA1 LYS 61 HE2 -0.50 0.02 -0.07 -0.04 2.99 2.41 1x4yA1 LYS 61 HE3 -1.06 -0.05 -0.10 -0.04 2.99 1.73 1x4yA1 ASP 62 H -0.11 0.34 0.27 -0.55 8.40 8.36 1x4yA1 ASP 62 HA 0.02 0.15 1.06 -0.75 4.63 5.11 1x4yA1 ASP 62 HB2 0.13 0.05 0.18 -0.04 2.71 3.02 1x4yA1 ASP 62 HB3 -0.09 0.05 0.01 -0.04 2.70 2.63 1x4yA1 MET 63 H 0.07 0.14 0.14 -0.55 8.47 8.27 1x4yA1 MET 63 HA -0.12 0.14 0.51 -0.75 4.52 4.30 1x4yA1 MET 63 HB2 0.19 0.01 0.07 -0.04 2.15 2.37 1x4yA1 MET 63 HB3 0.02 -0.00 0.00 -0.04 2.03 2.01 1x4yA1 MET 63 HG2 -0.13 -0.08 -0.03 -0.04 2.63 2.35 1x4yA1 MET 63 HG3 -0.61 -0.01 -0.09 -0.04 2.56 1.81 1x4yA1 MET 63 HE3 -0.00 0.00 -0.15 -0.04 2.10 1.91 1x4yA1 VAL 64 H -0.08 0.09 0.32 -0.55 8.24 8.01 1x4yA1 VAL 64 HA -0.00 0.07 0.82 -0.75 4.13 4.27 1x4yA1 VAL 64 HB 0.19 0.03 0.04 -0.04 2.12 2.33 1x4yA1 VAL 64 HG13 0.17 -0.00 0.02 -0.04 0.97 1.12 1x4yA1 VAL 64 HG23 -0.30 0.04 -0.33 -0.04 0.95 0.32 1x4yA1 GLU 65 H 0.05 0.13 0.16 -0.55 8.60 8.40 1x4yA1 GLU 65 HA -0.01 0.08 0.44 -0.75 4.29 4.06 1x4yA1 GLU 65 HB2 0.13 -0.06 0.05 -0.04 2.09 2.16 1x4yA1 GLU 65 HB3 0.05 0.03 0.14 -0.04 1.99 2.17 1x4yA1 GLU 65 HG2 0.03 0.02 0.16 -0.04 2.34 2.51 1x4yA1 GLU 65 HG3 0.05 0.03 0.14 -0.04 2.34 2.51 1x4yA1 GLY 66 H -0.08 0.24 0.22 -0.55 8.43 8.26 1x4yA1 GLY 66 HA2 -0.52 0.18 0.33 -0.51 4.01 3.49 1x4yA1 GLY 66 HA3 -0.25 0.15 0.17 -0.51 4.01 3.57 1x4yA1 ASP 67 H 0.10 -0.03 -0.33 -0.55 8.40 7.59 1x4yA1 ASP 67 HA 0.25 0.20 0.65 -0.75 4.63 4.98 1x4yA1 ASP 67 HB2 0.09 -0.05 0.01 -0.04 2.71 2.72 1x4yA1 ASP 67 HB3 0.10 0.01 0.10 -0.04 2.70 2.86 1x4yA1 ARG 68 H 0.37 0.29 -0.54 -0.55 8.46 8.03 1x4yA1 ARG 68 HA 0.32 0.08 0.77 -0.75 4.34 4.75 1x4yA1 ARG 68 HB2 0.18 -0.14 0.04 -0.04 1.90 1.94 1x4yA1 ARG 68 HB3 0.29 0.13 0.02 -0.04 1.80 2.21 1x4yA1 ARG 68 HG2 -0.30 0.15 0.09 -0.04 1.67 1.57 1x4yA1 ARG 68 HG3 0.03 -0.22 0.12 -0.04 1.67 1.56 1x4yA1 ARG 68 HD2 0.14 -0.06 0.01 -0.04 3.22 3.27 1x4yA1 ARG 68 HD3 0.12 0.02 0.03 -0.04 3.22 3.35 1x4yA1 TYR 69 H 0.28 0.13 0.14 -0.55 8.29 8.29 1x4yA1 TYR 69 HA -1.25 0.24 0.82 -0.75 4.56 3.62 1x4yA1 TYR 69 HB2 -0.20 -0.04 0.07 -0.04 3.06 2.85 1x4yA1 TYR 69 HB3 -0.56 0.10 0.24 -0.04 2.98 2.72 1x4yA1 TYR 69 HD2 0.01 0.03 -0.41 -0.04 7.15 6.74 1x4yA1 TYR 69 HE2 0.23 -0.08 -0.07 -0.04 6.85 6.89 1x4yA1 TRP 70 H -0.23 0.12 -0.06 -0.55 7.97 7.25 1x4yA1 TRP 70 HA -0.60 0.27 0.89 -0.75 4.62 4.43 1x4yA1 TRP 70 HB2 -0.14 0.00 -0.01 -0.04 3.23 3.04 1x4yA1 TRP 70 HB3 -0.25 0.01 -0.18 -0.04 3.23 2.77 1x4yA1 TRP 70 HD1 -0.09 -0.16 0.06 -0.04 7.22 6.99 1x4yA1 TRP 70 HE1 0.00 0.01 0.00 -0.04 10.20 10.17 1x4yA1 TRP 70 HE3 -0.03 0.01 -0.20 -0.04 7.59 7.33 1x4yA1 TRP 70 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.39 1x4yA1 TRP 70 HZ3 -0.02 0.00 -0.08 -0.04 7.13 7.00 1x4yA1 TRP 70 HH2 0.00 0.01 -0.03 -0.04 7.19 7.13 1x4yA1 HIS 71 H 0.17 0.40 0.19 -0.55 8.41 8.62 1x4yA1 HIS 71 HA -0.44 0.05 0.60 -0.75 4.63 4.08 1x4yA1 HIS 71 HB2 0.33 0.10 -0.27 -0.04 3.26 3.39 1x4yA1 HIS 71 HB3 0.36 0.01 -0.04 -0.04 3.20 3.49 1x4yA1 HIS 71 HD2 -0.15 -0.01 0.06 -0.04 6.97 6.83 1x4yA1 HIS 71 HE1 0.01 -0.03 -0.10 -0.04 7.75 7.58 1x4yA1 SER 72 H -0.55 0.17 0.09 -0.55 8.46 7.63 1x4yA1 SER 72 HA -0.02 0.32 1.12 -0.75 4.49 5.16 1x4yA1 SER 72 HB2 0.03 0.00 -0.02 -0.04 3.95 3.92 1x4yA1 SER 72 HB3 0.14 -0.05 -0.00 -0.04 3.93 3.98 1x4yA1 ILE 73 H -0.07 0.54 0.31 -0.55 8.25 8.48 1x4yA1 ILE 73 HA -0.20 0.07 0.52 -0.75 4.18 3.82 1x4yA1 ILE 73 HB -0.10 -0.07 0.04 -0.04 1.89 1.72 1x4yA1 ILE 73 HG12 -0.02 0.02 -0.08 -0.04 1.49 1.37 1x4yA1 ILE 73 HG13 0.05 0.01 -0.02 -0.04 1.21 1.21 1x4yA1 ILE 73 HG23 -0.61 0.05 -0.04 -0.04 0.93 0.28 1x4yA1 ILE 73 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.76 1x4yA1 SER 74 H -0.11 0.19 0.20 -0.55 8.46 8.20 1x4yA1 SER 74 HA 0.02 0.35 0.97 -0.75 4.49 5.07 1x4yA1 SER 74 HB2 0.14 0.01 0.03 -0.04 3.95 4.09 1x4yA1 SER 74 HB3 0.12 -0.12 0.17 -0.04 3.93 4.06 1x4yA1 HIS 75 H 0.07 0.11 0.20 -0.55 8.41 8.25 1x4yA1 HIS 75 HA 0.01 0.01 0.39 -0.75 4.63 4.28 1x4yA1 HIS 75 HB2 0.02 0.16 -0.13 -0.04 3.26 3.27 1x4yA1 HIS 75 HB3 0.03 0.00 0.25 -0.04 3.20 3.44 1x4yA1 HIS 75 HD2 0.00 -0.08 -0.06 -0.04 6.97 6.79 1x4yA1 HIS 75 HE1 0.01 -0.00 0.01 -0.04 7.75 7.73 1x4yA1 LEU 76 H 0.04 0.13 -0.01 -0.55 8.37 7.99 1x4yA1 LEU 76 HA 0.04 0.21 0.83 -0.75 4.35 4.68 1x4yA1 LEU 76 HB2 0.12 -0.02 -0.24 -0.04 1.64 1.45 1x4yA1 LEU 76 HB3 0.15 -0.05 0.01 -0.04 1.64 1.71 1x4yA1 LEU 76 HG 0.00 -0.00 -0.73 -0.04 1.64 0.87 1x4yA1 LEU 76 HD13 0.09 -0.00 -0.46 -0.04 0.93 0.51 1x4yA1 LEU 76 HD23 -0.14 0.02 -0.18 -0.04 0.89 0.54 1x4yA1 GLN 77 H 0.15 0.09 0.12 -0.55 8.47 8.28 1x4yA1 GLN 77 HA 0.06 0.17 0.77 -0.75 4.36 4.61 1x4yA1 GLN 77 HB2 0.16 -0.08 0.10 -0.04 2.15 2.29 1x4yA1 GLN 77 HB3 0.08 0.10 0.03 -0.04 2.02 2.19 1x4yA1 GLN 77 HG2 0.04 0.04 -0.01 -0.04 2.40 2.43 1x4yA1 GLN 77 HG3 0.05 -0.03 -0.10 -0.04 2.39 2.26 1x4yA1 GLN 77 HE21 0.01 0.06 -0.02 -0.04 6.97 6.98 1x4yA1 GLN 77 HE22 0.01 -0.05 -0.00 -0.04 7.69 7.60 1x4yA1 PRO 78 HA 0.03 0.32 0.60 -0.51 4.44 4.88 1x4yA1 PRO 78 HB2 0.01 -0.17 0.08 -0.04 2.28 2.17 1x4yA1 PRO 78 HB3 0.02 -0.01 0.13 -0.04 2.02 2.11 1x4yA1 PRO 78 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 1x4yA1 PRO 78 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1x4yA1 PRO 78 HD2 0.04 0.05 0.23 -0.04 3.68 3.95 1x4yA1 PRO 78 HD3 0.03 0.19 0.22 -0.04 3.65 4.04 1x4yA1 GLU 79 H 0.01 0.57 -0.16 -0.55 8.60 8.47 1x4yA1 GLU 79 HA -0.02 0.14 -0.03 -0.75 4.29 3.62 1x4yA1 GLU 79 HB2 -0.00 0.01 0.14 -0.04 2.09 2.20 1x4yA1 GLU 79 HB3 -0.00 -0.08 -0.09 -0.04 1.99 1.78 1x4yA1 GLU 79 HG2 0.01 -0.24 -0.38 -0.04 2.34 1.69 1x4yA1 GLU 79 HG3 0.01 0.34 -0.43 -0.04 2.34 2.22 1x4yA1 THR 80 H -0.00 0.14 -0.56 -0.55 8.28 7.31 1x4yA1 THR 80 HA 0.03 0.16 0.88 -0.75 4.39 4.71 1x4yA1 THR 80 HB 0.28 0.04 0.06 -0.04 4.32 4.65 1x4yA1 THR 80 HG23 0.22 -0.02 -0.14 -0.04 1.22 1.24 1x4yA1 SER 81 H -0.03 0.24 0.02 -0.55 8.46 8.14 1x4yA1 SER 81 HA -0.25 0.07 0.46 -0.75 4.49 4.02 1x4yA1 SER 81 HB2 -0.05 0.02 0.05 -0.04 3.95 3.93 1x4yA1 SER 81 HB3 -0.02 0.00 0.12 -0.04 3.93 3.99 1x4yA1 TYR 82 H -0.62 0.37 0.20 -0.55 8.29 7.69 1x4yA1 TYR 82 HA 0.04 0.12 0.90 -0.75 4.56 4.87 1x4yA1 TYR 82 HB2 0.07 0.42 0.17 -0.04 3.06 3.68 1x4yA1 TYR 82 HB3 0.04 -0.39 0.03 -0.04 2.98 2.62 1x4yA1 TYR 82 HD2 0.07 -0.02 -0.26 -0.04 7.15 6.91 1x4yA1 TYR 82 HE2 0.06 -0.03 0.00 -0.04 6.85 6.83 1x4yA1 ASP 83 H 0.22 0.11 0.12 -0.55 8.40 8.30 1x4yA1 ASP 83 HA 0.16 0.08 0.44 -0.75 4.63 4.56 1x4yA1 ASP 83 HB2 0.22 0.00 0.03 -0.04 2.71 2.92 1x4yA1 ASP 83 HB3 0.18 0.02 -0.07 -0.04 2.70 2.79 1x4yA1 ILE 84 H 0.17 0.30 0.23 -0.55 8.25 8.40 1x4yA1 ILE 84 HA 0.27 0.13 0.89 -0.75 4.18 4.72 1x4yA1 ILE 84 HB 0.17 0.05 0.12 -0.04 1.89 2.19 1x4yA1 ILE 84 HG12 0.39 -0.04 -0.03 -0.04 1.49 1.77 1x4yA1 ILE 84 HG13 0.42 0.01 -0.83 -0.04 1.21 0.77 1x4yA1 ILE 84 HG23 0.21 0.01 0.03 -0.04 0.93 1.14 1x4yA1 ILE 84 HD13 0.21 0.00 -0.04 -0.04 0.88 1.02 1x4yA1 LYS 85 H 0.15 0.57 0.31 -0.55 8.42 8.90 1x4yA1 LYS 85 HA 0.06 0.15 0.64 -0.75 4.32 4.41 1x4yA1 LYS 85 HB2 0.00 0.10 -0.02 -0.04 1.87 1.91 1x4yA1 LYS 85 HB3 0.02 -0.04 -0.38 -0.04 1.79 1.35 1x4yA1 LYS 85 HG2 -0.19 -0.06 -0.17 -0.04 1.46 1.00 1x4yA1 LYS 85 HG3 -0.17 0.00 -0.41 -0.04 1.46 0.85 1x4yA1 LYS 85 HD2 -0.13 -0.02 -0.14 -0.04 1.69 1.36 1x4yA1 LYS 85 HD3 0.03 0.12 -0.15 -0.04 1.68 1.63 1x4yA1 LYS 85 HE2 -0.45 -0.04 -0.19 -0.04 2.99 2.26 1x4yA1 LYS 85 HE3 -0.17 -0.02 -0.12 -0.04 2.99 2.64 1x4yA1 MET 86 H -0.04 0.26 0.23 -0.55 8.47 8.37 1x4yA1 MET 86 HA 0.01 -0.02 0.78 -0.75 4.52 4.54 1x4yA1 MET 86 HB2 -0.26 0.31 0.29 -0.04 2.15 2.45 1x4yA1 MET 86 HB3 -0.07 -0.01 -0.20 -0.04 2.03 1.70 1x4yA1 MET 86 HG2 -0.27 -0.03 -0.16 -0.04 2.63 2.12 1x4yA1 MET 86 HG3 -0.13 -0.08 -0.10 -0.04 2.56 2.21 1x4yA1 MET 86 HE3 -1.43 0.00 -0.17 -0.04 2.10 0.45 1x4yA1 GLN 87 H -0.09 0.87 0.35 -0.55 8.47 9.06 1x4yA1 GLN 87 HA -0.13 0.08 0.66 -0.75 4.36 4.21 1x4yA1 GLN 87 HB2 -0.50 0.08 0.02 -0.04 2.15 1.71 1x4yA1 GLN 87 HB3 -0.36 -0.11 -0.09 -0.04 2.02 1.42 1x4yA1 GLN 87 HG2 -0.07 0.11 -0.06 -0.04 2.40 2.33 1x4yA1 GLN 87 HG3 -0.21 0.36 -0.08 -0.04 2.39 2.42 1x4yA1 GLN 87 HE21 -1.09 -0.03 -0.27 -0.04 6.97 5.54 1x4yA1 GLN 87 HE22 -0.62 -0.12 -0.09 -0.04 7.69 6.81 1x4yA1 CYS 88 H 0.03 0.19 0.26 -0.55 8.50 8.43 1x4yA1 CYS 88 HA 0.15 0.05 0.95 -0.75 4.58 4.97 1x4yA1 CYS 88 HB2 -0.22 0.17 0.28 -0.04 2.97 3.17 1x4yA1 CYS 88 HB3 0.36 -0.01 0.17 -0.04 2.97 3.45 1x4yA1 PHE 89 H -0.17 0.29 0.24 -0.55 8.34 8.15 1x4yA1 PHE 89 HA -0.06 0.24 0.67 -0.75 4.62 4.71 1x4yA1 PHE 89 HB2 -0.01 0.03 -0.03 -0.04 3.15 3.09 1x4yA1 PHE 89 HB3 0.08 0.11 -0.25 -0.04 3.06 2.96 1x4yA1 PHE 89 HD2 -0.14 0.01 -0.19 -0.04 7.28 6.91 1x4yA1 PHE 89 HE2 -0.45 -0.02 -0.19 -0.04 7.38 6.68 1x4yA1 PHE 89 HZ -0.31 0.03 -0.17 -0.04 7.32 6.83 1x4yA1 ASN 90 H -0.06 0.40 0.04 -0.55 8.53 8.36 1x4yA1 ASN 90 HA -0.81 0.00 0.64 -0.75 4.76 3.84 1x4yA1 ASN 90 HB2 -0.24 0.23 0.35 -0.04 2.88 3.18 1x4yA1 ASN 90 HB3 -0.23 0.01 -0.14 -0.04 2.79 2.39 1x4yA1 ASN 90 HD21 -0.07 0.55 -0.03 -0.04 7.03 7.44 1x4yA1 ASN 90 HD22 -0.04 -0.07 -0.01 -0.04 7.74 7.57 1x4yA1 GLU 91 H -0.96 0.18 0.13 -0.55 8.60 7.41 1x4yA1 GLU 91 HA -0.22 0.05 0.31 -0.75 4.29 3.68 1x4yA1 GLU 91 HB2 0.12 0.00 0.13 -0.04 2.09 2.30 1x4yA1 GLU 91 HB3 -0.05 -0.02 0.10 -0.04 1.99 1.98 1x4yA1 GLU 91 HG2 -0.01 0.07 -0.27 -0.04 2.34 2.08 1x4yA1 GLU 91 HG3 0.03 -0.00 0.03 -0.04 2.34 2.36 1x4yA1 GLY 92 H -0.12 -0.05 -0.53 -0.55 8.43 7.18 1x4yA1 GLY 92 HA2 -0.03 0.04 0.37 -0.51 4.01 3.88 1x4yA1 GLY 92 HA3 -0.03 -0.08 0.20 -0.51 4.01 3.59 1x4yA1 GLY 93 H -0.05 0.02 0.07 -0.55 8.43 7.92 1x4yA1 GLY 93 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 1x4yA1 GLY 93 HA3 0.01 0.21 0.47 -0.51 4.01 4.19 1x4yA1 GLU 94 H 0.05 0.10 0.16 -0.55 8.60 8.36 1x4yA1 GLU 94 HA 0.12 -0.06 0.67 -0.75 4.29 4.26 1x4yA1 GLU 94 HB2 0.04 -0.04 0.15 -0.04 2.09 2.19 1x4yA1 GLU 94 HB3 0.01 0.20 0.04 -0.04 1.99 2.19 1x4yA1 GLU 94 HG2 0.08 0.04 -0.01 -0.04 2.34 2.41 1x4yA1 GLU 94 HG3 0.10 -0.11 0.04 -0.04 2.34 2.32 1x4yA1 SER 95 H 0.05 0.51 0.38 -0.55 8.46 8.86 1x4yA1 SER 95 HA 0.04 0.26 0.70 -0.75 4.49 4.73 1x4yA1 SER 95 HB2 0.05 -0.12 0.19 -0.04 3.95 4.03 1x4yA1 SER 95 HB3 0.06 -0.13 0.15 -0.04 3.93 3.96 1x4yA1 GLU 96 H 0.04 0.24 0.21 -0.55 8.60 8.55 1x4yA1 GLU 96 HA 0.15 0.03 0.42 -0.75 4.29 4.14 1x4yA1 GLU 96 HB2 0.05 0.11 -0.02 -0.04 2.09 2.18 1x4yA1 GLU 96 HB3 0.09 -0.06 0.10 -0.04 1.99 2.07 1x4yA1 GLU 96 HG2 0.04 -0.05 0.16 -0.04 2.34 2.45 1x4yA1 GLU 96 HG3 0.03 0.02 -0.01 -0.04 2.34 2.34 1x4yA1 PHE 97 H 0.33 0.08 0.15 -0.55 8.34 8.35 1x4yA1 PHE 97 HA -0.09 0.10 0.75 -0.75 4.62 4.62 1x4yA1 PHE 97 HB2 -0.07 -0.06 0.20 -0.04 3.15 3.18 1x4yA1 PHE 97 HB3 -0.11 0.07 0.03 -0.04 3.06 3.01 1x4yA1 PHE 97 HD2 -0.17 -0.04 -0.03 -0.04 7.28 7.00 1x4yA1 PHE 97 HE2 -0.25 -0.00 -0.07 -0.04 7.38 7.01 1x4yA1 PHE 97 HZ -0.20 -0.03 -0.06 -0.04 7.32 6.99 1x4yA1 SER 98 H -0.06 0.35 0.35 -0.55 8.46 8.56 1x4yA1 SER 98 HA 0.08 0.14 0.37 -0.75 4.49 4.32 1x4yA1 SER 98 HB2 0.08 -0.25 0.27 -0.04 3.95 4.00 1x4yA1 SER 98 HB3 -0.00 0.09 0.16 -0.04 3.93 4.13 1x4yA1 ASN 99 H 0.16 0.00 0.24 -0.55 8.53 8.38 1x4yA1 ASN 99 HA 0.09 0.16 0.63 -0.75 4.76 4.88 1x4yA1 ASN 99 HB2 0.12 0.00 0.13 -0.04 2.88 3.09 1x4yA1 ASN 99 HB3 0.20 0.00 0.16 -0.04 2.79 3.11 1x4yA1 ASN 99 HD21 0.14 -0.02 -0.21 -0.04 7.03 6.90 1x4yA1 ASN 99 HD22 0.13 0.02 -0.10 -0.04 7.74 7.75 1x4yA1 VAL 100 H 0.08 0.12 0.15 -0.55 8.24 8.03 1x4yA1 VAL 100 HA 0.08 0.27 0.72 -0.75 4.13 4.45 1x4yA1 VAL 100 HB 0.07 -0.03 0.18 -0.04 2.12 2.29 1x4yA1 VAL 100 HG13 0.10 -0.02 -0.15 -0.04 0.97 0.87 1x4yA1 VAL 100 HG23 0.06 0.02 -0.03 -0.04 0.95 0.96 1x4yA1 MET 101 H 0.09 0.82 0.39 -0.55 8.47 9.22 1x4yA1 MET 101 HA 0.06 0.13 0.88 -0.75 4.52 4.83 1x4yA1 MET 101 HB2 0.08 0.02 0.07 -0.04 2.15 2.28 1x4yA1 MET 101 HB3 0.04 -0.01 -0.12 -0.04 2.03 1.89 1x4yA1 MET 101 HG2 0.08 0.05 -0.26 -0.04 2.63 2.45 1x4yA1 MET 101 HG3 0.04 -0.06 -0.12 -0.04 2.56 2.37 1x4yA1 MET 101 HE3 -0.01 -0.01 -0.23 -0.04 2.10 1.81 1x4yA1 ILE 102 H 0.03 0.20 0.08 -0.55 8.25 8.02 1x4yA1 ILE 102 HA 0.04 0.23 0.72 -0.75 4.18 4.41 1x4yA1 ILE 102 HB 0.01 -0.01 0.15 -0.04 1.89 2.00 1x4yA1 ILE 102 HG12 0.05 -0.00 -0.21 -0.04 1.49 1.28 1x4yA1 ILE 102 HG13 0.05 -0.02 -0.18 -0.04 1.21 1.02 1x4yA1 ILE 102 HG23 -0.02 -0.00 -0.29 -0.04 0.93 0.58 1x4yA1 ILE 102 HD13 0.03 0.01 -0.05 -0.04 0.88 0.83 1x4yA1 CYS 103 H -0.02 0.40 0.10 -0.55 8.50 8.43 1x4yA1 CYS 103 HA -0.07 0.16 0.81 -0.75 4.58 4.73 1x4yA1 CYS 103 HB2 -0.01 -0.02 -0.21 -0.04 2.97 2.70 1x4yA1 CYS 103 HB3 -0.01 0.02 0.00 -0.04 2.97 2.94 1x4yA1 GLU 104 H -0.10 0.20 0.03 -0.55 8.60 8.18 1x4yA1 GLU 104 HA -0.25 0.06 0.46 -0.75 4.29 3.81 1x4yA1 GLU 104 HB2 -0.09 -0.01 0.01 -0.04 2.09 1.96 1x4yA1 GLU 104 HB3 -0.07 0.03 0.06 -0.04 1.99 1.97 1x4yA1 GLU 104 HG2 -0.09 0.00 -0.28 -0.04 2.34 1.93 1x4yA1 GLU 104 HG3 -0.08 -0.08 -0.14 -0.04 2.34 2.00 1x4yA1 THR 105 H -0.21 0.19 0.03 -0.55 8.28 7.74 1x4yA1 THR 105 HA -0.04 0.09 0.35 -0.75 4.39 4.03 1x4yA1 THR 105 HB 0.02 -0.04 0.22 -0.04 4.32 4.47 1x4yA1 THR 105 HG23 0.05 0.03 -0.09 -0.04 1.22 1.17 1x4yA1 LYS 106 H -0.00 0.30 0.10 -0.55 8.42 8.27 1x4yA1 LYS 106 HA -0.01 0.20 0.71 -0.75 4.32 4.46 1x4yA1 LYS 106 HB2 0.00 -0.16 -0.39 -0.04 1.87 1.27 1x4yA1 LYS 106 HB3 -0.00 0.06 -0.01 -0.04 1.79 1.79 1x4yA1 LYS 106 HG2 -0.01 0.06 -0.10 -0.04 1.46 1.37 1x4yA1 LYS 106 HG3 -0.00 0.06 -0.26 -0.04 1.46 1.22 1x4yA1 LYS 106 HD2 0.00 -0.08 -0.08 -0.04 1.69 1.50 1x4yA1 LYS 106 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1x4yA1 LYS 106 HE2 -0.00 0.13 -0.03 -0.04 2.99 3.05 1x4yA1 LYS 106 HE3 0.01 0.09 -0.24 -0.04 2.99 2.80 1x4yA1 ALA 107 H -0.01 0.16 0.15 -0.55 8.40 8.16 1x4yA1 ALA 107 HA 0.00 0.05 0.44 -0.75 4.34 4.08 1x4yA1 ALA 107 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 1x4yA1 ARG 108 H 0.01 0.15 0.10 -0.55 8.46 8.16 1x4yA1 ARG 108 HA 0.00 0.05 0.53 -0.75 4.34 4.17 1x4yA1 ARG 108 HB2 0.00 0.07 0.12 -0.04 1.90 2.06 1x4yA1 ARG 108 HB3 0.01 -0.00 0.14 -0.04 1.80 1.90 1x4yA1 ARG 108 HG2 0.01 0.00 0.09 -0.04 1.67 1.73 1x4yA1 ARG 108 HG3 0.00 -0.02 0.14 -0.04 1.67 1.75 1x4yA1 ARG 108 HD2 0.00 0.02 0.05 -0.04 3.22 3.25 1x4yA1 ARG 108 HD3 0.01 0.02 0.05 -0.04 3.22 3.25 1x4yA1 SER 109 H 0.00 0.32 0.23 -0.55 8.46 8.47 1x4yA1 SER 109 HA 0.00 0.02 0.36 -0.75 4.49 4.12 1x4yA1 SER 109 HB2 0.00 -0.04 0.11 -0.04 3.95 3.98 1x4yA1 SER 109 HB3 0.00 0.00 0.10 -0.04 3.93 3.99 1x4yA1 GLY 110 H 0.00 0.07 0.11 -0.55 8.43 8.07 1x4yA1 GLY 110 HA2 0.00 0.21 0.75 -0.51 4.01 4.46 1x4yA1 GLY 110 HA3 0.00 -0.01 0.36 -0.51 4.01 3.86 1x4yA1 PRO 111 HA 0.00 0.10 0.41 -0.51 4.44 4.44 1x4yA1 PRO 111 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 1x4yA1 PRO 111 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1x4yA1 PRO 111 HG2 0.00 0.01 0.10 -0.04 2.03 2.09 1x4yA1 PRO 111 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1x4yA1 PRO 111 HD2 0.00 0.09 0.23 -0.04 3.68 3.96 1x4yA1 PRO 111 HD3 0.00 0.17 0.18 -0.04 3.65 3.96 1x4yA1 SER 112 H 0.00 0.08 -0.13 -0.55 8.46 7.87 1x4yA1 SER 112 HA 0.00 0.12 0.76 -0.75 4.49 4.61 1x4yA1 SER 112 HB2 0.00 0.07 0.01 -0.04 3.95 4.00 1x4yA1 SER 112 HB3 0.00 -0.03 0.04 -0.04 3.93 3.90 1x4yA1 SER 113 H 0.00 0.15 0.15 -0.55 8.46 8.22 1x4yA1 SER 113 HA 0.00 0.12 0.62 -0.75 4.49 4.48 1x4yA1 SER 113 HB2 0.00 0.01 0.09 -0.04 3.95 4.02 1x4yA1 SER 113 HB3 0.00 -0.06 0.02 -0.04 3.93 3.85 1x4yA1 GLY 114 H 0.00 0.13 0.06 -0.55 8.43 8.07 1x4yA1 GLY 114 HA2 0.00 0.26 0.72 -0.51 4.01 4.48 1x4yA1 GLY 114 HA3 0.00 0.06 0.14 -0.51 4.01 3.70