============================================================================= 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 10.075 -1.235 5.998 -99.200 -91.000 PHE 16 1.000 0.675 -2.206 12.821 -99.200 -91.000 TRP 29 1.040 2.962 5.341 3.840 -99.200 -91.000 TRP6 29 1.020 0.683 4.904 3.412 -99.200 -91.000 TYR 31 0.840 9.947 10.684 3.105 -99.200 -91.000 HIS 42 0.900 2.354 16.649 -6.631 -99.200 -91.000 PHE 44 1.000 3.337 8.778 1.340 -99.200 -91.000 TYR 45 0.840 -0.853 7.160 -7.208 -99.200 -91.000 TYR 47 0.840 0.463 0.864 -7.607 -99.200 -91.000 TYR 48 0.840 -6.282 -2.282 -3.678 -99.200 -91.000 TYR 59 0.840 0.153 -6.106 -7.661 -99.200 -91.000 TYR 69 0.840 4.268 9.410 6.613 -99.200 -91.000 TRP 70 1.040 -4.324 6.604 8.759 -99.200 -91.000 TRP6 70 1.020 -6.369 5.622 8.110 -99.200 -91.000 HIS 71 0.900 -5.941 3.694 1.430 -99.200 -91.000 HIS 75 0.900 -15.183 -1.581 -2.465 -99.200 -91.000 TYR 82 0.840 -5.320 -9.532 -0.484 -99.200 -91.000 PHE 89 1.000 1.388 10.327 -6.739 -99.200 -91.000 PHE 97 1.000 6.192 -0.349 -8.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4yA16 GLY 1 HA2 0.00 -0.04 0.15 -0.51 4.01 3.61 1x4yA16 GLY 1 HA3 0.00 -0.07 0.22 -0.51 4.01 3.65 1x4yA16 SER 2 H 0.00 0.17 0.10 -0.55 8.46 8.19 1x4yA16 SER 2 HA 0.00 0.16 0.92 -0.75 4.49 4.82 1x4yA16 SER 2 HB2 0.00 0.03 -0.02 -0.04 3.95 3.92 1x4yA16 SER 2 HB3 0.00 0.00 -0.12 -0.04 3.93 3.78 1x4yA16 SER 3 H 0.00 0.16 0.13 -0.55 8.46 8.21 1x4yA16 SER 3 HA 0.00 0.17 0.88 -0.75 4.49 4.79 1x4yA16 SER 3 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 1x4yA16 SER 3 HB3 0.00 -0.01 -0.03 -0.04 3.93 3.86 1x4yA16 GLY 4 H 0.00 0.23 0.16 -0.55 8.43 8.28 1x4yA16 GLY 4 HA2 0.00 -0.02 0.30 -0.51 4.01 3.78 1x4yA16 GLY 4 HA3 0.00 0.18 0.64 -0.51 4.01 4.33 1x4yA16 SER 5 H 0.00 0.09 0.12 -0.55 8.46 8.13 1x4yA16 SER 5 HA 0.00 0.00 0.40 -0.75 4.49 4.14 1x4yA16 SER 5 HB2 0.01 -0.03 0.12 -0.04 3.95 4.01 1x4yA16 SER 5 HB3 0.00 0.09 -0.06 -0.04 3.93 3.92 1x4yA16 SER 6 H 0.00 0.12 0.16 -0.55 8.46 8.20 1x4yA16 SER 6 HA 0.01 0.18 0.93 -0.75 4.49 4.86 1x4yA16 SER 6 HB2 0.01 0.01 0.02 -0.04 3.95 3.95 1x4yA16 SER 6 HB3 0.01 0.12 -0.00 -0.04 3.93 4.01 1x4yA16 GLY 7 H 0.01 0.27 0.02 -0.55 8.43 8.19 1x4yA16 GLY 7 HA2 0.00 0.14 0.78 -0.51 4.01 4.42 1x4yA16 GLY 7 HA3 0.01 0.01 0.15 -0.51 4.01 3.67 1x4yA16 PRO 8 HA 0.06 -0.05 0.46 -0.51 4.44 4.40 1x4yA16 PRO 8 HB2 0.11 -0.04 -0.08 -0.04 2.28 2.23 1x4yA16 PRO 8 HB3 0.11 0.06 0.04 -0.04 2.02 2.18 1x4yA16 PRO 8 HG2 0.04 0.10 -0.05 -0.04 2.03 2.08 1x4yA16 PRO 8 HG3 -0.00 0.04 -0.08 -0.04 2.03 1.94 1x4yA16 PRO 8 HD2 0.00 0.12 0.17 -0.04 3.68 3.93 1x4yA16 PRO 8 HD3 -0.00 0.16 0.10 -0.04 3.65 3.86 1x4yA16 VAL 9 H 0.06 -0.04 0.27 -0.55 8.24 7.97 1x4yA16 VAL 9 HA 0.06 0.19 0.93 -0.75 4.13 4.55 1x4yA16 VAL 9 HB 0.03 0.02 0.01 -0.04 2.12 2.14 1x4yA16 VAL 9 HG13 0.03 0.09 -0.19 -0.04 0.97 0.85 1x4yA16 VAL 9 HG23 0.02 -0.00 0.07 -0.04 0.95 1.00 1x4yA16 ALA 10 H 0.04 0.01 0.27 -0.55 8.40 8.16 1x4yA16 ALA 10 HA 0.02 0.06 0.42 -0.75 4.34 4.09 1x4yA16 ALA 10 HB3 -0.02 0.06 0.15 -0.04 1.41 1.56 1x4yA16 GLY 11 H 0.09 -0.18 -0.53 -0.55 8.43 7.26 1x4yA16 GLY 11 HA2 0.13 -0.10 0.34 -0.51 4.01 3.87 1x4yA16 GLY 11 HA3 0.08 0.20 0.33 -0.51 4.01 4.11 1x4yA16 PRO 12 HA 0.19 0.18 0.54 -0.51 4.44 4.85 1x4yA16 PRO 12 HB2 -0.16 -0.03 -0.09 -0.04 2.28 1.96 1x4yA16 PRO 12 HB3 -0.08 0.04 0.04 -0.04 2.02 1.99 1x4yA16 PRO 12 HG2 -0.18 0.06 -0.05 -0.04 2.03 1.81 1x4yA16 PRO 12 HG3 -0.24 0.04 -0.04 -0.04 2.03 1.75 1x4yA16 PRO 12 HD2 0.05 0.11 0.30 -0.04 3.68 4.10 1x4yA16 PRO 12 HD3 0.19 0.05 0.20 -0.04 3.65 4.05 1x4yA16 TYR 13 H 0.23 0.39 0.26 -0.55 8.29 8.63 1x4yA16 TYR 13 HA 0.07 0.13 1.02 -0.75 4.56 5.03 1x4yA16 TYR 13 HB2 0.06 0.10 -0.00 -0.04 3.06 3.18 1x4yA16 TYR 13 HB3 0.08 -0.03 0.08 -0.04 2.98 3.07 1x4yA16 TYR 13 HD2 0.07 -0.09 -0.01 -0.04 7.15 7.08 1x4yA16 TYR 13 HE2 0.06 -0.03 -0.02 -0.04 6.85 6.82 1x4yA16 ILE 14 H 0.17 0.15 0.13 -0.55 8.25 8.15 1x4yA16 ILE 14 HA 0.03 0.09 0.60 -0.75 4.18 4.14 1x4yA16 ILE 14 HB 0.08 0.01 0.06 -0.04 1.89 1.99 1x4yA16 ILE 14 HG12 0.19 0.02 -0.15 -0.04 1.49 1.51 1x4yA16 ILE 14 HG13 0.11 -0.07 -0.01 -0.04 1.21 1.20 1x4yA16 ILE 14 HG23 0.10 0.02 -0.12 -0.04 0.93 0.89 1x4yA16 ILE 14 HD13 0.10 0.03 -0.07 -0.04 0.88 0.90 1x4yA16 THR 15 H -0.11 0.46 0.42 -0.55 8.28 8.50 1x4yA16 THR 15 HA -0.25 0.19 0.87 -0.75 4.39 4.45 1x4yA16 THR 15 HB -0.04 -0.02 0.14 -0.04 4.32 4.36 1x4yA16 THR 15 HG23 -0.57 -0.01 -0.25 -0.04 1.22 0.34 1x4yA16 PHE 16 H 0.08 0.22 0.12 -0.55 8.34 8.21 1x4yA16 PHE 16 HA -0.01 0.12 0.67 -0.75 4.62 4.65 1x4yA16 PHE 16 HB2 -0.04 0.06 -0.24 -0.04 3.15 2.89 1x4yA16 PHE 16 HB3 -0.02 -0.15 0.12 -0.04 3.06 2.96 1x4yA16 PHE 16 HD2 -0.02 0.03 -0.09 -0.04 7.28 7.16 1x4yA16 PHE 16 HE2 -0.03 -0.00 -0.06 -0.04 7.38 7.24 1x4yA16 PHE 16 HZ -0.04 -0.00 -0.05 -0.04 7.32 7.19 1x4yA16 THR 17 H -0.42 0.24 0.04 -0.55 8.28 7.59 1x4yA16 THR 17 HA 0.05 0.19 0.90 -0.75 4.39 4.77 1x4yA16 THR 17 HB -0.02 0.01 -0.13 -0.04 4.32 4.14 1x4yA16 THR 17 HG23 0.08 0.02 -0.11 -0.04 1.22 1.17 1x4yA16 ASP 18 H 0.04 0.81 0.31 -0.55 8.40 9.01 1x4yA16 ASP 18 HA -0.08 0.16 0.84 -0.75 4.63 4.80 1x4yA16 ASP 18 HB2 0.08 -0.02 -0.04 -0.04 2.71 2.69 1x4yA16 ASP 18 HB3 0.01 0.04 -0.08 -0.04 2.70 2.63 1x4yA16 ALA 19 H -0.02 0.21 0.12 -0.55 8.40 8.16 1x4yA16 ALA 19 HA 0.02 0.01 0.89 -0.75 4.34 4.50 1x4yA16 ALA 19 HB3 -0.01 0.05 0.04 -0.04 1.41 1.45 1x4yA16 VAL 20 H 0.03 0.12 0.14 -0.55 8.24 7.99 1x4yA16 VAL 20 HA 0.01 0.12 0.46 -0.75 4.13 3.97 1x4yA16 VAL 20 HB 0.03 -0.05 -0.20 -0.04 2.12 1.86 1x4yA16 VAL 20 HG13 0.00 0.00 -0.04 -0.04 0.97 0.89 1x4yA16 VAL 20 HG23 0.03 -0.02 -0.11 -0.04 0.95 0.81 1x4yA16 ASN 21 H 0.02 0.56 0.05 -0.55 8.53 8.62 1x4yA16 ASN 21 HA 0.01 0.19 0.42 -0.75 4.76 4.63 1x4yA16 ASN 21 HB2 0.02 -0.04 -0.18 -0.04 2.88 2.65 1x4yA16 ASN 21 HB3 0.02 -0.20 0.15 -0.04 2.79 2.71 1x4yA16 ASN 21 HD21 0.02 -0.07 -0.10 -0.04 7.03 6.84 1x4yA16 ASN 21 HD22 0.01 0.03 -0.02 -0.04 7.74 7.72 1x4yA16 GLU 22 H 0.02 0.24 0.12 -0.55 8.60 8.43 1x4yA16 GLU 22 HA 0.03 0.02 0.62 -0.75 4.29 4.20 1x4yA16 GLU 22 HB2 0.02 -0.01 0.01 -0.04 2.09 2.08 1x4yA16 GLU 22 HB3 0.02 0.08 -0.24 -0.04 1.99 1.81 1x4yA16 GLU 22 HG2 0.02 -0.01 -0.15 -0.04 2.34 2.16 1x4yA16 GLU 22 HG3 0.01 0.04 -0.06 -0.04 2.34 2.29 1x4yA16 THR 23 H 0.03 -0.01 -0.27 -0.55 8.28 7.48 1x4yA16 THR 23 HA 0.06 0.30 0.59 -0.75 4.39 4.60 1x4yA16 THR 23 HB 0.03 -0.15 0.20 -0.04 4.32 4.36 1x4yA16 THR 23 HG23 0.02 0.07 -0.16 -0.04 1.22 1.11 1x4yA16 THR 24 H 0.04 0.14 -0.35 -0.55 8.28 7.57 1x4yA16 THR 24 HA 0.04 0.47 0.93 -0.75 4.39 5.07 1x4yA16 THR 24 HB 0.03 -0.13 -0.15 -0.04 4.32 4.03 1x4yA16 THR 24 HG23 0.03 0.03 -0.10 -0.04 1.22 1.14 1x4yA16 ILE 25 H 0.03 0.76 0.23 -0.55 8.25 8.71 1x4yA16 ILE 25 HA 0.05 -0.16 1.02 -0.75 4.18 4.33 1x4yA16 ILE 25 HB 0.08 -0.02 -0.04 -0.04 1.89 1.87 1x4yA16 ILE 25 HG12 0.03 -0.02 -0.06 -0.04 1.49 1.40 1x4yA16 ILE 25 HG13 0.09 -0.05 -0.58 -0.04 1.21 0.63 1x4yA16 ILE 25 HG23 0.08 0.06 -0.23 -0.04 0.93 0.80 1x4yA16 ILE 25 HD13 0.06 0.01 -0.20 -0.04 0.88 0.71 1x4yA16 MET 26 H 0.07 0.63 0.41 -0.55 8.47 9.03 1x4yA16 MET 26 HA 0.16 0.27 1.16 -0.75 4.52 5.36 1x4yA16 MET 26 HB2 0.07 -0.03 -0.03 -0.04 2.15 2.13 1x4yA16 MET 26 HB3 0.07 -0.00 0.07 -0.04 2.03 2.13 1x4yA16 MET 26 HG2 0.15 -0.05 -0.29 -0.04 2.63 2.39 1x4yA16 MET 26 HG3 0.15 0.06 -0.17 -0.04 2.56 2.56 1x4yA16 MET 26 HE3 -0.56 0.00 -0.13 -0.04 2.10 1.37 1x4yA16 LEU 27 H 0.26 0.56 0.36 -0.55 8.37 9.01 1x4yA16 LEU 27 HA 0.23 0.18 0.91 -0.75 4.35 4.91 1x4yA16 LEU 27 HB2 0.21 0.10 0.12 -0.04 1.64 2.03 1x4yA16 LEU 27 HB3 0.19 -0.05 -0.19 -0.04 1.64 1.55 1x4yA16 LEU 27 HG 0.50 -0.03 -0.30 -0.04 1.64 1.77 1x4yA16 LEU 27 HD13 0.25 -0.00 -0.18 -0.04 0.93 0.97 1x4yA16 LEU 27 HD23 0.35 0.02 -0.00 -0.04 0.89 1.21 1x4yA16 LYS 28 H 0.23 0.55 0.30 -0.55 8.42 8.94 1x4yA16 LYS 28 HA -0.23 0.26 1.16 -0.75 4.32 4.76 1x4yA16 LYS 28 HB2 0.00 -0.08 0.08 -0.04 1.87 1.83 1x4yA16 LYS 28 HB3 -0.16 0.14 0.07 -0.04 1.79 1.80 1x4yA16 LYS 28 HG2 -0.06 0.01 -0.08 -0.04 1.46 1.29 1x4yA16 LYS 28 HG3 0.05 -0.14 -0.44 -0.04 1.46 0.89 1x4yA16 LYS 28 HD2 -0.59 -0.03 -0.09 -0.04 1.69 0.94 1x4yA16 LYS 28 HD3 -0.36 0.03 -0.07 -0.04 1.68 1.24 1x4yA16 LYS 28 HE2 -0.30 -0.01 -0.12 -0.04 2.99 2.52 1x4yA16 LYS 28 HE3 -0.26 -0.02 -0.15 -0.04 2.99 2.53 1x4yA16 TRP 29 H -0.82 0.50 0.25 -0.55 7.97 7.36 1x4yA16 TRP 29 HA -0.11 0.08 0.95 -0.75 4.62 4.79 1x4yA16 TRP 29 HB2 -0.18 -0.05 -0.12 -0.04 3.23 2.84 1x4yA16 TRP 29 HB3 -0.13 -0.03 -0.21 -0.04 3.23 2.82 1x4yA16 TRP 29 HD1 -0.84 0.01 -0.33 -0.04 7.22 6.01 1x4yA16 TRP 29 HE1 -2.56 0.12 -0.06 -0.04 10.20 7.65 1x4yA16 TRP 29 HE3 -0.04 -0.07 -0.28 -0.04 7.59 7.16 1x4yA16 TRP 29 HZ2 -0.15 0.27 -0.22 -0.04 7.44 7.30 1x4yA16 TRP 29 HZ3 0.07 -0.01 -0.21 -0.04 7.13 6.94 1x4yA16 TRP 29 HH2 -0.08 0.01 -0.42 -0.04 7.19 6.67 1x4yA16 MET 30 H 0.18 0.37 0.25 -0.55 8.47 8.72 1x4yA16 MET 30 HA 0.28 0.21 0.95 -0.75 4.52 5.21 1x4yA16 MET 30 HB2 0.17 -0.00 0.13 -0.04 2.15 2.41 1x4yA16 MET 30 HB3 0.07 0.01 -0.04 -0.04 2.03 2.03 1x4yA16 MET 30 HG2 0.15 0.15 0.11 -0.04 2.63 3.01 1x4yA16 MET 30 HG3 0.23 -0.04 -0.37 -0.04 2.56 2.33 1x4yA16 MET 30 HE3 0.13 0.02 -0.01 -0.04 2.10 2.20 1x4yA16 TYR 31 H 0.43 0.21 0.18 -0.55 8.29 8.57 1x4yA16 TYR 31 HA 0.20 0.17 0.90 -0.75 4.56 5.08 1x4yA16 TYR 31 HB2 0.37 0.06 -0.12 -0.04 3.06 3.32 1x4yA16 TYR 31 HB3 0.38 0.01 0.01 -0.04 2.98 3.34 1x4yA16 TYR 31 HD2 0.21 0.02 -0.12 -0.04 7.15 7.23 1x4yA16 TYR 31 HE2 0.12 -0.03 -0.11 -0.04 6.85 6.79 1x4yA16 ILE 32 H -0.62 0.20 -0.02 -0.55 8.25 7.26 1x4yA16 ILE 32 HA -0.07 0.26 0.97 -0.75 4.18 4.58 1x4yA16 ILE 32 HB -0.14 0.05 0.13 -0.04 1.89 1.89 1x4yA16 ILE 32 HG12 0.04 -0.05 -0.37 -0.04 1.49 1.06 1x4yA16 ILE 32 HG13 0.02 0.06 -0.06 -0.04 1.21 1.19 1x4yA16 ILE 32 HG23 -0.04 -0.06 0.02 -0.04 0.93 0.80 1x4yA16 ILE 32 HD13 0.07 0.06 -0.08 -0.04 0.88 0.89 1x4yA16 PRO 33 HA -0.03 0.05 0.33 -0.51 4.44 4.28 1x4yA16 PRO 33 HB2 0.08 0.07 0.01 -0.04 2.28 2.40 1x4yA16 PRO 33 HB3 0.20 0.03 0.04 -0.04 2.02 2.25 1x4yA16 PRO 33 HG2 0.04 0.04 -0.01 -0.04 2.03 2.06 1x4yA16 PRO 33 HG3 0.11 0.07 0.02 -0.04 2.03 2.19 1x4yA16 PRO 33 HD2 0.01 0.13 0.21 -0.04 3.68 3.99 1x4yA16 PRO 33 HD3 0.11 0.18 -0.13 -0.04 3.65 3.76 1x4yA16 ALA 34 H -0.05 -0.01 -0.59 -0.55 8.40 7.20 1x4yA16 ALA 34 HA 0.00 0.14 0.49 -0.75 4.34 4.22 1x4yA16 ALA 34 HB3 -0.01 0.00 0.06 -0.04 1.41 1.43 1x4yA16 SER 35 H -0.04 0.08 -0.03 -0.55 8.46 7.92 1x4yA16 SER 35 HA -0.01 0.16 0.50 -0.75 4.49 4.39 1x4yA16 SER 35 HB2 -0.03 -0.02 0.18 -0.04 3.95 4.04 1x4yA16 SER 35 HB3 -0.01 -0.01 0.25 -0.04 3.93 4.12 1x4yA16 ASN 36 H -0.01 0.76 -0.60 -0.55 8.53 8.14 1x4yA16 ASN 36 HA 0.01 0.06 0.94 -0.75 4.76 5.02 1x4yA16 ASN 36 HB2 -0.07 0.14 -0.11 -0.04 2.88 2.81 1x4yA16 ASN 36 HB3 0.03 0.20 -0.04 -0.04 2.79 2.94 1x4yA16 ASN 36 HD21 0.08 -0.01 0.16 -0.04 7.03 7.23 1x4yA16 ASN 36 HD22 0.14 0.09 0.04 -0.04 7.74 7.97 1x4yA16 ASN 37 H 0.05 0.09 0.09 -0.55 8.53 8.21 1x4yA16 ASN 37 HA 0.02 0.22 0.58 -0.75 4.76 4.83 1x4yA16 ASN 37 HB2 0.03 -0.04 -0.04 -0.04 2.88 2.79 1x4yA16 ASN 37 HB3 0.02 0.06 0.04 -0.04 2.79 2.87 1x4yA16 ASN 37 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 1x4yA16 ASN 37 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 1x4yA16 ASN 38 H 0.06 -0.02 -0.61 -0.55 8.53 7.41 1x4yA16 ASN 38 HA 0.07 0.00 0.23 -0.75 4.76 4.31 1x4yA16 ASN 38 HB2 0.04 0.03 -0.16 -0.04 2.88 2.74 1x4yA16 ASN 38 HB3 0.03 0.21 0.18 -0.04 2.79 3.17 1x4yA16 ASN 38 HD21 0.02 0.04 0.07 -0.04 7.03 7.12 1x4yA16 ASN 38 HD22 0.02 -0.04 0.03 -0.04 7.74 7.71 1x4yA16 THR 39 H 0.08 -0.00 -0.10 -0.55 8.28 7.71 1x4yA16 THR 39 HA 0.02 0.27 0.90 -0.75 4.39 4.83 1x4yA16 THR 39 HB 0.03 0.04 -0.30 -0.04 4.32 4.04 1x4yA16 THR 39 HG23 0.03 -0.04 -0.21 -0.04 1.22 0.97 1x4yA16 PRO 40 HA -0.03 0.05 0.44 -0.51 4.44 4.39 1x4yA16 PRO 40 HB2 -0.03 0.05 -0.04 -0.04 2.28 2.22 1x4yA16 PRO 40 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 1x4yA16 PRO 40 HG2 0.01 -0.04 0.08 -0.04 2.03 2.04 1x4yA16 PRO 40 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 1x4yA16 PRO 40 HD2 0.01 0.10 0.24 -0.04 3.68 3.98 1x4yA16 PRO 40 HD3 0.01 0.21 0.17 -0.04 3.65 3.99 1x4yA16 ILE 41 H -0.13 0.16 0.20 -0.55 8.25 7.93 1x4yA16 ILE 41 HA -0.18 0.12 0.96 -0.75 4.18 4.32 1x4yA16 ILE 41 HB -0.42 0.04 0.12 -0.04 1.89 1.59 1x4yA16 ILE 41 HG12 -0.10 0.00 -0.11 -0.04 1.49 1.24 1x4yA16 ILE 41 HG13 -0.18 -0.02 0.01 -0.04 1.21 0.97 1x4yA16 ILE 41 HG23 -0.55 -0.04 0.19 -0.04 0.93 0.50 1x4yA16 ILE 41 HD13 -0.27 0.00 0.00 -0.04 0.88 0.57 1x4yA16 HIS 42 H -0.34 0.35 0.47 -0.55 8.41 8.35 1x4yA16 HIS 42 HA -0.30 0.09 0.60 -0.75 4.63 4.26 1x4yA16 HIS 42 HB2 -0.84 0.06 0.11 -0.04 3.26 2.54 1x4yA16 HIS 42 HB3 -0.52 0.02 -0.04 -0.04 3.20 2.61 1x4yA16 HIS 42 HD2 -0.19 0.05 -0.09 -0.04 6.97 6.70 1x4yA16 HIS 42 HE1 -0.05 0.06 -0.01 -0.04 7.75 7.71 1x4yA16 GLY 43 H -0.77 0.25 0.14 -0.55 8.43 7.50 1x4yA16 GLY 43 HA2 -0.39 0.05 0.30 -0.51 4.01 3.46 1x4yA16 GLY 43 HA3 -0.34 -0.02 0.36 -0.51 4.01 3.50 1x4yA16 PHE 44 H -0.10 0.24 0.26 -0.55 8.34 8.19 1x4yA16 PHE 44 HA -0.17 0.02 0.86 -0.75 4.62 4.57 1x4yA16 PHE 44 HB2 -0.07 0.05 -0.02 -0.04 3.15 3.08 1x4yA16 PHE 44 HB3 -0.78 0.01 -0.11 -0.04 3.06 2.14 1x4yA16 PHE 44 HD2 -0.03 0.10 -0.01 -0.04 7.28 7.30 1x4yA16 PHE 44 HE2 -0.07 -0.01 -0.05 -0.04 7.38 7.21 1x4yA16 PHE 44 HZ -0.24 -0.08 -0.07 -0.04 7.32 6.89 1x4yA16 TYR 45 H 0.13 0.50 0.35 -0.55 8.29 8.71 1x4yA16 TYR 45 HA -0.15 0.16 0.69 -0.75 4.56 4.50 1x4yA16 TYR 45 HB2 -0.06 0.23 0.13 -0.04 3.06 3.31 1x4yA16 TYR 45 HB3 -0.14 -0.02 -0.09 -0.04 2.98 2.69 1x4yA16 TYR 45 HD2 -0.52 0.00 -0.29 -0.04 7.15 6.30 1x4yA16 TYR 45 HE2 -0.98 -0.01 -0.13 -0.04 6.85 5.69 1x4yA16 ILE 46 H -0.06 0.15 0.19 -0.55 8.25 7.98 1x4yA16 ILE 46 HA 0.02 0.09 1.08 -0.75 4.18 4.62 1x4yA16 ILE 46 HB 0.05 -0.03 0.11 -0.04 1.89 1.97 1x4yA16 ILE 46 HG12 -0.20 -0.02 -0.18 -0.04 1.49 1.05 1x4yA16 ILE 46 HG13 -0.27 -0.05 -0.81 -0.04 1.21 0.04 1x4yA16 ILE 46 HG23 0.22 0.01 -0.16 -0.04 0.93 0.95 1x4yA16 ILE 46 HD13 -0.03 0.01 -0.18 -0.04 0.88 0.64 1x4yA16 TYR 47 H 0.23 0.50 0.35 -0.55 8.29 8.82 1x4yA16 TYR 47 HA -0.14 0.30 0.87 -0.75 4.56 4.84 1x4yA16 TYR 47 HB2 -0.33 -0.06 -0.02 -0.04 3.06 2.60 1x4yA16 TYR 47 HB3 -0.26 -0.03 -0.00 -0.04 2.98 2.65 1x4yA16 TYR 47 HD2 -0.20 -0.02 -0.19 -0.04 7.15 6.70 1x4yA16 TYR 47 HE2 -0.26 -0.01 -0.18 -0.04 6.85 6.36 1x4yA16 TYR 48 H -0.21 0.18 0.23 -0.55 8.29 7.94 1x4yA16 TYR 48 HA 0.30 0.16 0.72 -0.75 4.56 4.99 1x4yA16 TYR 48 HB2 0.06 0.01 -0.03 -0.04 3.06 3.06 1x4yA16 TYR 48 HB3 0.16 0.08 -0.12 -0.04 2.98 3.06 1x4yA16 TYR 48 HD2 0.02 0.02 -0.37 -0.04 7.15 6.77 1x4yA16 TYR 48 HE2 0.01 0.06 -0.06 -0.04 6.85 6.82 1x4yA16 ARG 49 H 0.22 0.39 0.14 -0.55 8.46 8.66 1x4yA16 ARG 49 HA -0.09 0.13 0.48 -0.75 4.34 4.10 1x4yA16 ARG 49 HB2 -0.26 0.01 -0.05 -0.04 1.90 1.56 1x4yA16 ARG 49 HB3 -0.26 0.06 -0.35 -0.04 1.80 1.21 1x4yA16 ARG 49 HG2 -1.87 -0.06 -0.20 -0.04 1.67 -0.51 1x4yA16 ARG 49 HG3 -0.36 0.01 -0.08 -0.04 1.67 1.21 1x4yA16 ARG 49 HD2 -0.19 0.24 -0.71 -0.04 3.22 2.52 1x4yA16 ARG 49 HD3 -0.37 -0.07 -0.29 -0.04 3.22 2.44 1x4yA16 PRO 50 HA -0.06 0.09 0.44 -0.51 4.44 4.40 1x4yA16 PRO 50 HB2 -0.00 -0.10 0.01 -0.04 2.28 2.14 1x4yA16 PRO 50 HB3 -0.09 0.08 0.09 -0.04 2.02 2.06 1x4yA16 PRO 50 HG2 -0.06 -0.04 0.07 -0.04 2.03 1.96 1x4yA16 PRO 50 HG3 -0.06 0.12 0.06 -0.04 2.03 2.10 1x4yA16 PRO 50 HD2 -0.11 0.12 0.19 -0.04 3.68 3.84 1x4yA16 PRO 50 HD3 -0.14 0.19 0.13 -0.04 3.65 3.79 1x4yA16 THR 51 H 0.16 0.20 0.13 -0.55 8.28 8.23 1x4yA16 THR 51 HA 0.04 0.08 0.34 -0.75 4.39 4.10 1x4yA16 THR 51 HB 0.11 0.12 0.24 -0.04 4.32 4.75 1x4yA16 THR 51 HG23 0.05 -0.01 -0.16 -0.04 1.22 1.06 1x4yA16 ASP 52 H 0.03 -0.08 -0.59 -0.55 8.40 7.21 1x4yA16 ASP 52 HA 0.01 0.11 0.43 -0.75 4.63 4.42 1x4yA16 ASP 52 HB2 0.02 -0.05 0.03 -0.04 2.71 2.67 1x4yA16 ASP 52 HB3 0.00 -0.02 -0.07 -0.04 2.70 2.57 1x4yA16 SER 53 H -0.04 0.43 -0.39 -0.55 8.46 7.91 1x4yA16 SER 53 HA -0.05 -0.02 0.27 -0.75 4.49 3.95 1x4yA16 SER 53 HB2 -0.12 0.26 -0.06 -0.04 3.95 4.00 1x4yA16 SER 53 HB3 -0.12 -0.18 0.03 -0.04 3.93 3.62 1x4yA16 ASP 54 H -0.06 0.01 0.14 -0.55 8.40 7.94 1x4yA16 ASP 54 HA -0.03 0.28 0.84 -0.75 4.63 4.96 1x4yA16 ASP 54 HB2 -0.03 0.01 0.08 -0.04 2.71 2.73 1x4yA16 ASP 54 HB3 -0.03 -0.08 0.08 -0.04 2.70 2.63 1x4yA16 ASN 55 H -0.06 0.10 0.18 -0.55 8.53 8.20 1x4yA16 ASN 55 HA -0.05 0.24 0.50 -0.75 4.76 4.70 1x4yA16 ASN 55 HB2 -0.01 -0.10 0.12 -0.04 2.88 2.85 1x4yA16 ASN 55 HB3 -0.02 0.21 0.05 -0.04 2.79 2.99 1x4yA16 ASN 55 HD21 -0.02 0.21 -0.50 -0.04 7.03 6.68 1x4yA16 ASN 55 HD22 -0.02 0.05 -0.11 -0.04 7.74 7.62 1x4yA16 ASP 56 H 0.01 0.25 0.12 -0.55 8.40 8.24 1x4yA16 ASP 56 HA -0.02 0.07 0.34 -0.75 4.63 4.26 1x4yA16 ASP 56 HB2 0.09 0.00 0.06 -0.04 2.71 2.82 1x4yA16 ASP 56 HB3 0.26 0.09 0.04 -0.04 2.70 3.04 1x4yA16 SER 57 H -0.01 -0.06 -0.85 -0.55 8.46 6.99 1x4yA16 SER 57 HA 0.02 0.09 0.28 -0.75 4.49 4.12 1x4yA16 SER 57 HB2 -0.02 -0.05 -0.03 -0.04 3.95 3.80 1x4yA16 SER 57 HB3 -0.01 0.05 0.05 -0.04 3.93 3.98 1x4yA16 ASP 58 H -0.08 0.37 -0.57 -0.55 8.40 7.57 1x4yA16 ASP 58 HA -0.05 0.14 0.73 -0.75 4.63 4.70 1x4yA16 ASP 58 HB2 -0.16 0.05 0.10 -0.04 2.71 2.66 1x4yA16 ASP 58 HB3 -0.12 0.01 0.00 -0.04 2.70 2.55 1x4yA16 TYR 59 H -0.09 -0.01 -0.03 -0.55 8.29 7.62 1x4yA16 TYR 59 HA -0.07 0.02 0.27 -0.75 4.56 4.03 1x4yA16 TYR 59 HB2 0.05 0.23 0.21 -0.04 3.06 3.50 1x4yA16 TYR 59 HB3 0.18 0.05 -0.03 -0.04 2.98 3.13 1x4yA16 TYR 59 HD2 0.04 -0.05 -0.14 -0.04 7.15 6.95 1x4yA16 TYR 59 HE2 0.08 0.02 -0.13 -0.04 6.85 6.77 1x4yA16 LYS 60 H -0.23 0.24 0.38 -0.55 8.42 8.26 1x4yA16 LYS 60 HA -0.21 0.19 0.70 -0.75 4.32 4.24 1x4yA16 LYS 60 HB2 -1.11 0.02 0.24 -0.04 1.87 0.97 1x4yA16 LYS 60 HB3 -0.50 -0.10 0.18 -0.04 1.79 1.33 1x4yA16 LYS 60 HG2 -0.16 -0.05 0.13 -0.04 1.46 1.34 1x4yA16 LYS 60 HG3 -0.20 0.20 0.11 -0.04 1.46 1.53 1x4yA16 LYS 60 HD2 -0.24 -0.00 0.07 -0.04 1.69 1.48 1x4yA16 LYS 60 HD3 -0.02 -0.04 0.07 -0.04 1.68 1.65 1x4yA16 LYS 60 HE2 0.05 -0.02 0.06 -0.04 2.99 3.03 1x4yA16 LYS 60 HE3 -0.04 0.01 0.07 -0.04 2.99 2.98 1x4yA16 LYS 61 H -0.32 0.18 0.17 -0.55 8.42 7.90 1x4yA16 LYS 61 HA -0.86 0.25 0.71 -0.75 4.32 3.67 1x4yA16 LYS 61 HB2 -0.77 0.11 -0.25 -0.04 1.87 0.93 1x4yA16 LYS 61 HB3 -0.46 -0.03 0.08 -0.04 1.79 1.33 1x4yA16 LYS 61 HG2 -0.90 -0.08 -0.24 -0.04 1.46 0.20 1x4yA16 LYS 61 HG3 -1.28 -0.03 -0.09 -0.04 1.46 0.03 1x4yA16 LYS 61 HD2 -1.83 -0.03 -0.11 -0.04 1.69 -0.33 1x4yA16 LYS 61 HD3 -0.64 0.06 -0.11 -0.04 1.68 0.96 1x4yA16 LYS 61 HE2 -0.48 0.03 -0.06 -0.04 2.99 2.44 1x4yA16 LYS 61 HE3 -0.95 -0.05 -0.09 -0.04 2.99 1.86 1x4yA16 ASP 62 H -0.19 0.45 0.27 -0.55 8.40 8.38 1x4yA16 ASP 62 HA -0.00 0.15 1.06 -0.75 4.63 5.07 1x4yA16 ASP 62 HB2 0.14 0.04 0.15 -0.04 2.71 3.00 1x4yA16 ASP 62 HB3 -0.10 0.06 0.03 -0.04 2.70 2.65 1x4yA16 MET 63 H 0.06 0.13 0.12 -0.55 8.47 8.23 1x4yA16 MET 63 HA -0.19 0.16 0.49 -0.75 4.52 4.22 1x4yA16 MET 63 HB2 0.06 0.00 0.06 -0.04 2.15 2.23 1x4yA16 MET 63 HB3 -0.04 -0.00 -0.02 -0.04 2.03 1.93 1x4yA16 MET 63 HG2 -0.53 -0.03 -0.10 -0.04 2.63 1.93 1x4yA16 MET 63 HG3 -0.05 0.01 -0.09 -0.04 2.56 2.39 1x4yA16 MET 63 HE3 -0.03 -0.00 -0.16 -0.04 2.10 1.87 1x4yA16 VAL 64 H -0.10 0.06 0.30 -0.55 8.24 7.95 1x4yA16 VAL 64 HA -0.06 0.08 0.83 -0.75 4.13 4.23 1x4yA16 VAL 64 HB 0.22 0.02 0.03 -0.04 2.12 2.35 1x4yA16 VAL 64 HG13 0.09 -0.05 0.01 -0.04 0.97 0.98 1x4yA16 VAL 64 HG23 -0.27 0.09 -0.36 -0.04 0.95 0.36 1x4yA16 GLU 65 H -0.02 0.13 0.16 -0.55 8.60 8.33 1x4yA16 GLU 65 HA -0.05 0.08 0.45 -0.75 4.29 4.01 1x4yA16 GLU 65 HB2 0.02 -0.08 0.06 -0.04 2.09 2.04 1x4yA16 GLU 65 HB3 -0.02 0.02 0.16 -0.04 1.99 2.11 1x4yA16 GLU 65 HG2 -0.05 0.02 0.16 -0.04 2.34 2.43 1x4yA16 GLU 65 HG3 -0.03 0.04 0.08 -0.04 2.34 2.39 1x4yA16 GLY 66 H -0.10 0.20 0.27 -0.55 8.43 8.26 1x4yA16 GLY 66 HA2 -0.32 0.11 0.33 -0.51 4.01 3.61 1x4yA16 GLY 66 HA3 -0.18 0.14 0.23 -0.51 4.01 3.69 1x4yA16 ASP 67 H 0.03 -0.02 -0.23 -0.55 8.40 7.63 1x4yA16 ASP 67 HA 0.15 0.18 0.57 -0.75 4.63 4.78 1x4yA16 ASP 67 HB2 0.03 -0.05 0.01 -0.04 2.71 2.66 1x4yA16 ASP 67 HB3 0.04 0.02 0.08 -0.04 2.70 2.79 1x4yA16 ARG 68 H 0.19 0.18 -0.60 -0.55 8.46 7.69 1x4yA16 ARG 68 HA 0.09 0.06 0.71 -0.75 4.34 4.44 1x4yA16 ARG 68 HB2 -0.01 -0.14 0.06 -0.04 1.90 1.76 1x4yA16 ARG 68 HB3 0.10 0.12 0.02 -0.04 1.80 2.01 1x4yA16 ARG 68 HG2 -0.50 0.06 0.09 -0.04 1.67 1.28 1x4yA16 ARG 68 HG3 -0.55 -0.22 0.11 -0.04 1.67 0.97 1x4yA16 ARG 68 HD2 -0.51 0.01 0.05 -0.04 3.22 2.73 1x4yA16 ARG 68 HD3 -0.05 0.01 0.02 -0.04 3.22 3.16 1x4yA16 TYR 69 H 0.07 0.13 0.15 -0.55 8.29 8.09 1x4yA16 TYR 69 HA -0.90 0.24 0.80 -0.75 4.56 3.95 1x4yA16 TYR 69 HB2 -0.21 -0.03 0.06 -0.04 3.06 2.84 1x4yA16 TYR 69 HB3 -0.59 0.08 0.20 -0.04 2.98 2.63 1x4yA16 TYR 69 HD2 -0.01 0.03 -0.47 -0.04 7.15 6.67 1x4yA16 TYR 69 HE2 0.23 -0.03 -0.08 -0.04 6.85 6.94 1x4yA16 TRP 70 H -0.47 0.10 -0.01 -0.55 7.97 7.04 1x4yA16 TRP 70 HA -0.70 0.29 0.95 -0.75 4.62 4.40 1x4yA16 TRP 70 HB2 -0.18 0.03 0.01 -0.04 3.23 3.06 1x4yA16 TRP 70 HB3 -0.28 -0.01 -0.18 -0.04 3.23 2.72 1x4yA16 TRP 70 HD1 -0.11 -0.04 -0.00 -0.04 7.22 7.03 1x4yA16 TRP 70 HE1 -0.03 0.01 -0.01 -0.04 10.20 10.12 1x4yA16 TRP 70 HE3 -0.02 0.07 -0.40 -0.04 7.59 7.19 1x4yA16 TRP 70 HZ2 -0.00 0.01 -0.03 -0.04 7.44 7.37 1x4yA16 TRP 70 HZ3 -0.05 -0.02 -0.15 -0.04 7.13 6.87 1x4yA16 TRP 70 HH2 -0.01 0.01 -0.04 -0.04 7.19 7.11 1x4yA16 HIS 71 H 0.38 0.53 0.29 -0.55 8.41 9.07 1x4yA16 HIS 71 HA -0.36 0.09 0.69 -0.75 4.63 4.29 1x4yA16 HIS 71 HB2 0.31 0.07 -0.27 -0.04 3.26 3.32 1x4yA16 HIS 71 HB3 0.37 0.00 -0.07 -0.04 3.20 3.47 1x4yA16 HIS 71 HD2 -0.18 0.00 0.09 -0.04 6.97 6.84 1x4yA16 HIS 71 HE1 0.02 -0.03 -0.09 -0.04 7.75 7.61 1x4yA16 SER 72 H -0.51 0.19 0.10 -0.55 8.46 7.69 1x4yA16 SER 72 HA 0.08 0.33 1.16 -0.75 4.49 5.30 1x4yA16 SER 72 HB2 0.08 0.01 -0.04 -0.04 3.95 3.95 1x4yA16 SER 72 HB3 0.37 -0.04 -0.06 -0.04 3.93 4.16 1x4yA16 ILE 73 H -0.02 0.53 0.27 -0.55 8.25 8.48 1x4yA16 ILE 73 HA -0.17 0.06 0.51 -0.75 4.18 3.82 1x4yA16 ILE 73 HB -0.11 -0.07 0.03 -0.04 1.89 1.70 1x4yA16 ILE 73 HG12 -0.02 0.02 -0.09 -0.04 1.49 1.36 1x4yA16 ILE 73 HG13 0.07 -0.00 -0.02 -0.04 1.21 1.22 1x4yA16 ILE 73 HG23 -0.85 0.05 -0.06 -0.04 0.93 0.02 1x4yA16 ILE 73 HD13 0.06 -0.00 -0.12 -0.04 0.88 0.78 1x4yA16 SER 74 H -0.14 0.18 0.20 -0.55 8.46 8.16 1x4yA16 SER 74 HA 0.04 0.34 0.99 -0.75 4.49 5.10 1x4yA16 SER 74 HB2 0.08 0.01 0.03 -0.04 3.95 4.03 1x4yA16 SER 74 HB3 0.18 -0.07 0.17 -0.04 3.93 4.17 1x4yA16 HIS 75 H 0.22 0.16 0.22 -0.55 8.41 8.46 1x4yA16 HIS 75 HA 0.02 0.01 0.39 -0.75 4.63 4.30 1x4yA16 HIS 75 HB2 0.06 0.21 0.05 -0.04 3.26 3.54 1x4yA16 HIS 75 HB3 0.04 -0.01 0.23 -0.04 3.20 3.43 1x4yA16 HIS 75 HD2 0.04 0.01 0.03 -0.04 6.97 7.00 1x4yA16 HIS 75 HE1 0.02 -0.00 0.00 -0.04 7.75 7.73 1x4yA16 LEU 76 H 0.08 0.13 -0.04 -0.55 8.37 8.00 1x4yA16 LEU 76 HA 0.04 0.21 0.82 -0.75 4.35 4.66 1x4yA16 LEU 76 HB2 0.13 -0.01 -0.25 -0.04 1.64 1.47 1x4yA16 LEU 76 HB3 0.10 -0.06 0.01 -0.04 1.64 1.66 1x4yA16 LEU 76 HG 0.00 -0.00 -0.76 -0.04 1.64 0.85 1x4yA16 LEU 76 HD13 0.10 0.02 -0.44 -0.04 0.93 0.56 1x4yA16 LEU 76 HD23 -0.14 0.01 -0.20 -0.04 0.89 0.53 1x4yA16 GLN 77 H 0.10 0.09 0.11 -0.55 8.47 8.22 1x4yA16 GLN 77 HA 0.06 0.18 0.80 -0.75 4.36 4.64 1x4yA16 GLN 77 HB2 0.13 -0.08 0.08 -0.04 2.15 2.25 1x4yA16 GLN 77 HB3 0.07 0.09 0.05 -0.04 2.02 2.19 1x4yA16 GLN 77 HG2 0.03 0.05 -0.04 -0.04 2.40 2.40 1x4yA16 GLN 77 HG3 0.02 -0.06 -0.05 -0.04 2.39 2.27 1x4yA16 GLN 77 HE21 0.04 -0.06 -0.02 -0.04 6.97 6.89 1x4yA16 GLN 77 HE22 0.06 0.09 -0.02 -0.04 7.69 7.78 1x4yA16 PRO 78 HA 0.05 0.32 0.60 -0.51 4.44 4.90 1x4yA16 PRO 78 HB2 0.03 -0.14 0.05 -0.04 2.28 2.18 1x4yA16 PRO 78 HB3 0.03 -0.00 0.11 -0.04 2.02 2.11 1x4yA16 PRO 78 HG2 0.03 0.02 0.06 -0.04 2.03 2.10 1x4yA16 PRO 78 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 1x4yA16 PRO 78 HD2 0.04 0.05 0.22 -0.04 3.68 3.96 1x4yA16 PRO 78 HD3 0.04 0.19 0.21 -0.04 3.65 4.04 1x4yA16 GLU 79 H 0.03 0.62 -0.10 -0.55 8.60 8.59 1x4yA16 GLU 79 HA 0.00 0.15 -0.02 -0.75 4.29 3.67 1x4yA16 GLU 79 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 1x4yA16 GLU 79 HB3 0.01 -0.07 -0.05 -0.04 1.99 1.84 1x4yA16 GLU 79 HG2 0.02 -0.25 -0.25 -0.04 2.34 1.81 1x4yA16 GLU 79 HG3 0.03 0.36 -0.61 -0.04 2.34 2.07 1x4yA16 THR 80 H 0.06 0.14 -0.62 -0.55 8.28 7.31 1x4yA16 THR 80 HA 0.07 0.15 0.89 -0.75 4.39 4.74 1x4yA16 THR 80 HB 0.32 0.05 0.04 -0.04 4.32 4.69 1x4yA16 THR 80 HG23 0.23 -0.03 -0.16 -0.04 1.22 1.22 1x4yA16 SER 81 H 0.02 0.23 0.05 -0.55 8.46 8.21 1x4yA16 SER 81 HA -0.19 0.09 0.52 -0.75 4.49 4.16 1x4yA16 SER 81 HB2 -0.03 0.02 0.04 -0.04 3.95 3.94 1x4yA16 SER 81 HB3 -0.00 0.00 0.13 -0.04 3.93 4.01 1x4yA16 TYR 82 H -0.57 0.39 0.19 -0.55 8.29 7.76 1x4yA16 TYR 82 HA 0.05 0.12 0.89 -0.75 4.56 4.87 1x4yA16 TYR 82 HB2 0.08 0.41 0.16 -0.04 3.06 3.67 1x4yA16 TYR 82 HB3 0.05 -0.38 0.02 -0.04 2.98 2.63 1x4yA16 TYR 82 HD2 0.09 0.03 -0.29 -0.04 7.15 6.94 1x4yA16 TYR 82 HE2 0.07 0.00 -0.01 -0.04 6.85 6.87 1x4yA16 ASP 83 H 0.23 0.11 0.12 -0.55 8.40 8.32 1x4yA16 ASP 83 HA 0.15 0.08 0.46 -0.75 4.63 4.56 1x4yA16 ASP 83 HB2 0.22 0.00 0.05 -0.04 2.71 2.94 1x4yA16 ASP 83 HB3 0.20 0.03 -0.08 -0.04 2.70 2.81 1x4yA16 ILE 84 H 0.17 0.26 0.20 -0.55 8.25 8.33 1x4yA16 ILE 84 HA 0.29 0.13 0.90 -0.75 4.18 4.75 1x4yA16 ILE 84 HB 0.17 0.08 0.13 -0.04 1.89 2.23 1x4yA16 ILE 84 HG12 0.44 -0.05 -0.03 -0.04 1.49 1.81 1x4yA16 ILE 84 HG13 0.42 0.03 -0.86 -0.04 1.21 0.76 1x4yA16 ILE 84 HG23 0.22 0.01 -0.00 -0.04 0.93 1.12 1x4yA16 ILE 84 HD13 0.14 0.01 -0.05 -0.04 0.88 0.94 1x4yA16 LYS 85 H 0.14 0.58 0.33 -0.55 8.42 8.91 1x4yA16 LYS 85 HA 0.06 0.15 0.66 -0.75 4.32 4.43 1x4yA16 LYS 85 HB2 -0.04 0.11 0.03 -0.04 1.87 1.93 1x4yA16 LYS 85 HB3 0.01 0.02 -0.21 -0.04 1.79 1.57 1x4yA16 LYS 85 HG2 -0.26 -0.08 -0.20 -0.04 1.46 0.88 1x4yA16 LYS 85 HG3 -0.24 -0.05 -0.26 -0.04 1.46 0.87 1x4yA16 LYS 85 HD2 -0.22 -0.01 -0.15 -0.04 1.69 1.28 1x4yA16 LYS 85 HD3 -0.04 0.09 -0.15 -0.04 1.68 1.54 1x4yA16 LYS 85 HE2 -1.02 -0.03 -0.14 -0.04 2.99 1.75 1x4yA16 LYS 85 HE3 -0.11 -0.00 -0.10 -0.04 2.99 2.73 1x4yA16 MET 86 H -0.05 0.31 0.23 -0.55 8.47 8.42 1x4yA16 MET 86 HA 0.02 -0.03 0.80 -0.75 4.52 4.56 1x4yA16 MET 86 HB2 -0.31 0.31 0.23 -0.04 2.15 2.35 1x4yA16 MET 86 HB3 -0.07 -0.01 -0.14 -0.04 2.03 1.77 1x4yA16 MET 86 HG2 -0.05 -0.07 -0.12 -0.04 2.63 2.35 1x4yA16 MET 86 HG3 -0.21 0.02 -0.23 -0.04 2.56 2.10 1x4yA16 MET 86 HE3 -1.51 0.03 -0.19 -0.04 2.10 0.38 1x4yA16 GLN 87 H -0.06 0.82 0.32 -0.55 8.47 9.01 1x4yA16 GLN 87 HA -0.09 0.11 0.77 -0.75 4.36 4.40 1x4yA16 GLN 87 HB2 -0.46 0.03 -0.06 -0.04 2.15 1.62 1x4yA16 GLN 87 HB3 -0.30 -0.09 -0.08 -0.04 2.02 1.50 1x4yA16 GLN 87 HG2 0.03 0.09 -0.11 -0.04 2.40 2.37 1x4yA16 GLN 87 HG3 -0.05 0.32 -0.23 -0.04 2.39 2.39 1x4yA16 GLN 87 HE21 0.05 -0.09 -0.22 -0.04 6.97 6.68 1x4yA16 GLN 87 HE22 -0.03 -0.05 -0.09 -0.04 7.69 7.48 1x4yA16 CYS 88 H 0.07 0.18 0.25 -0.55 8.50 8.45 1x4yA16 CYS 88 HA 0.20 0.06 0.95 -0.75 4.58 5.03 1x4yA16 CYS 88 HB2 -0.07 0.15 0.26 -0.04 2.97 3.26 1x4yA16 CYS 88 HB3 0.34 0.01 0.16 -0.04 2.97 3.44 1x4yA16 PHE 89 H -0.08 0.32 0.26 -0.55 8.34 8.29 1x4yA16 PHE 89 HA -0.03 0.28 0.74 -0.75 4.62 4.85 1x4yA16 PHE 89 HB2 0.01 0.04 -0.06 -0.04 3.15 3.09 1x4yA16 PHE 89 HB3 0.10 0.08 -0.27 -0.04 3.06 2.93 1x4yA16 PHE 89 HD2 -0.11 0.00 -0.18 -0.04 7.28 6.95 1x4yA16 PHE 89 HE2 -0.47 -0.02 -0.22 -0.04 7.38 6.63 1x4yA16 PHE 89 HZ -0.47 0.02 -0.16 -0.04 7.32 6.66 1x4yA16 ASN 90 H -0.02 0.48 0.16 -0.55 8.53 8.60 1x4yA16 ASN 90 HA -0.69 0.01 0.60 -0.75 4.76 3.92 1x4yA16 ASN 90 HB2 -0.18 0.07 0.32 -0.04 2.88 3.05 1x4yA16 ASN 90 HB3 -0.20 0.04 -0.11 -0.04 2.79 2.48 1x4yA16 ASN 90 HD21 -0.05 0.63 0.14 -0.04 7.03 7.70 1x4yA16 ASN 90 HD22 -0.04 0.04 0.09 -0.04 7.74 7.79 1x4yA16 GLU 91 H -0.74 0.18 0.15 -0.55 8.60 7.64 1x4yA16 GLU 91 HA -0.29 0.06 0.32 -0.75 4.29 3.63 1x4yA16 GLU 91 HB2 0.01 -0.01 0.14 -0.04 2.09 2.19 1x4yA16 GLU 91 HB3 -0.06 0.01 0.12 -0.04 1.99 2.01 1x4yA16 GLU 91 HG2 0.02 0.00 0.00 -0.04 2.34 2.32 1x4yA16 GLU 91 HG3 -0.03 0.06 -0.21 -0.04 2.34 2.11 1x4yA16 GLY 92 H -0.11 -0.03 -0.41 -0.55 8.43 7.33 1x4yA16 GLY 92 HA2 -0.02 0.03 0.40 -0.51 4.01 3.90 1x4yA16 GLY 92 HA3 -0.03 0.08 0.17 -0.51 4.01 3.73 1x4yA16 GLY 93 H -0.02 0.06 0.05 -0.55 8.43 7.97 1x4yA16 GLY 93 HA2 0.04 0.09 0.33 -0.51 4.01 3.95 1x4yA16 GLY 93 HA3 0.03 0.10 0.35 -0.51 4.01 3.98 1x4yA16 GLU 94 H 0.07 0.13 0.16 -0.55 8.60 8.41 1x4yA16 GLU 94 HA 0.18 0.01 0.83 -0.75 4.29 4.56 1x4yA16 GLU 94 HB2 0.08 -0.04 0.14 -0.04 2.09 2.23 1x4yA16 GLU 94 HB3 0.09 0.18 0.02 -0.04 1.99 2.25 1x4yA16 GLU 94 HG2 0.11 0.02 -0.06 -0.04 2.34 2.37 1x4yA16 GLU 94 HG3 0.14 -0.10 -0.04 -0.04 2.34 2.29 1x4yA16 SER 95 H 0.12 0.64 0.35 -0.55 8.46 9.03 1x4yA16 SER 95 HA 0.08 0.30 0.64 -0.75 4.49 4.76 1x4yA16 SER 95 HB2 0.09 -0.15 -0.05 -0.04 3.95 3.79 1x4yA16 SER 95 HB3 0.09 -0.08 -0.10 -0.04 3.93 3.80 1x4yA16 GLU 96 H 0.08 0.27 0.17 -0.55 8.60 8.57 1x4yA16 GLU 96 HA 0.16 0.04 0.44 -0.75 4.29 4.17 1x4yA16 GLU 96 HB2 0.07 0.13 -0.00 -0.04 2.09 2.25 1x4yA16 GLU 96 HB3 0.08 -0.02 0.04 -0.04 1.99 2.05 1x4yA16 GLU 96 HG2 0.05 -0.05 0.11 -0.04 2.34 2.42 1x4yA16 GLU 96 HG3 0.04 -0.01 0.00 -0.04 2.34 2.33 1x4yA16 PHE 97 H 0.29 0.08 0.13 -0.55 8.34 8.29 1x4yA16 PHE 97 HA -0.09 0.06 0.63 -0.75 4.62 4.47 1x4yA16 PHE 97 HB2 -0.09 -0.07 0.19 -0.04 3.15 3.15 1x4yA16 PHE 97 HB3 -0.13 0.09 0.02 -0.04 3.06 3.01 1x4yA16 PHE 97 HD2 -0.19 -0.02 -0.08 -0.04 7.28 6.94 1x4yA16 PHE 97 HE2 -0.28 0.01 -0.07 -0.04 7.38 6.99 1x4yA16 PHE 97 HZ -0.27 -0.01 -0.07 -0.04 7.32 6.92 1x4yA16 SER 98 H -0.05 0.38 0.43 -0.55 8.46 8.67 1x4yA16 SER 98 HA 0.07 0.06 0.38 -0.75 4.49 4.25 1x4yA16 SER 98 HB2 -0.01 0.09 0.25 -0.04 3.95 4.25 1x4yA16 SER 98 HB3 -0.01 -0.30 0.29 -0.04 3.93 3.88 1x4yA16 ASN 99 H 0.14 0.02 0.25 -0.55 8.53 8.39 1x4yA16 ASN 99 HA 0.07 0.11 0.46 -0.75 4.76 4.65 1x4yA16 ASN 99 HB2 0.08 -0.01 0.17 -0.04 2.88 3.07 1x4yA16 ASN 99 HB3 0.12 -0.00 0.19 -0.04 2.79 3.06 1x4yA16 ASN 99 HD21 0.16 -0.02 -0.25 -0.04 7.03 6.88 1x4yA16 ASN 99 HD22 0.12 0.02 -0.07 -0.04 7.74 7.77 1x4yA16 VAL 100 H 0.07 0.10 0.17 -0.55 8.24 8.04 1x4yA16 VAL 100 HA 0.08 0.32 0.88 -0.75 4.13 4.66 1x4yA16 VAL 100 HB 0.07 -0.04 0.16 -0.04 2.12 2.27 1x4yA16 VAL 100 HG13 0.10 -0.02 -0.15 -0.04 0.97 0.87 1x4yA16 VAL 100 HG23 0.07 0.02 -0.08 -0.04 0.95 0.91 1x4yA16 MET 101 H 0.10 0.87 0.35 -0.55 8.47 9.24 1x4yA16 MET 101 HA 0.07 0.14 0.94 -0.75 4.52 4.91 1x4yA16 MET 101 HB2 0.09 0.01 0.05 -0.04 2.15 2.26 1x4yA16 MET 101 HB3 0.05 -0.00 -0.11 -0.04 2.03 1.93 1x4yA16 MET 101 HG2 0.11 0.01 -0.34 -0.04 2.63 2.37 1x4yA16 MET 101 HG3 0.09 -0.06 -0.14 -0.04 2.56 2.41 1x4yA16 MET 101 HE3 0.03 -0.02 -0.24 -0.04 2.10 1.84 1x4yA16 ILE 102 H 0.04 0.20 0.08 -0.55 8.25 8.01 1x4yA16 ILE 102 HA 0.03 0.21 0.70 -0.75 4.18 4.36 1x4yA16 ILE 102 HB 0.01 -0.00 0.15 -0.04 1.89 2.00 1x4yA16 ILE 102 HG12 0.05 -0.01 -0.20 -0.04 1.49 1.30 1x4yA16 ILE 102 HG13 0.05 -0.03 -0.15 -0.04 1.21 1.03 1x4yA16 ILE 102 HG23 -0.02 0.00 -0.29 -0.04 0.93 0.58 1x4yA16 ILE 102 HD13 0.03 0.01 -0.05 -0.04 0.88 0.83 1x4yA16 CYS 103 H -0.06 0.40 0.14 -0.55 8.50 8.43 1x4yA16 CYS 103 HA -0.07 0.15 0.86 -0.75 4.58 4.77 1x4yA16 CYS 103 HB2 -0.01 -0.01 -0.21 -0.04 2.97 2.70 1x4yA16 CYS 103 HB3 -0.05 0.00 -0.04 -0.04 2.97 2.84 1x4yA16 GLU 104 H -0.09 0.18 0.06 -0.55 8.60 8.20 1x4yA16 GLU 104 HA -0.22 0.08 0.52 -0.75 4.29 3.92 1x4yA16 GLU 104 HB2 -0.07 -0.02 0.02 -0.04 2.09 1.98 1x4yA16 GLU 104 HB3 -0.06 0.03 0.05 -0.04 1.99 1.98 1x4yA16 GLU 104 HG2 -0.06 -0.01 -0.31 -0.04 2.34 1.92 1x4yA16 GLU 104 HG3 -0.06 -0.07 -0.15 -0.04 2.34 2.01 1x4yA16 THR 105 H -0.15 0.23 0.05 -0.55 8.28 7.85 1x4yA16 THR 105 HA -0.02 0.08 0.36 -0.75 4.39 4.05 1x4yA16 THR 105 HB 0.05 -0.03 0.24 -0.04 4.32 4.54 1x4yA16 THR 105 HG23 0.11 0.02 -0.09 -0.04 1.22 1.22 1x4yA16 LYS 106 H 0.02 0.35 0.10 -0.55 8.42 8.34 1x4yA16 LYS 106 HA -0.00 0.19 0.65 -0.75 4.32 4.40 1x4yA16 LYS 106 HB2 0.01 -0.20 -0.47 -0.04 1.87 1.17 1x4yA16 LYS 106 HB3 0.00 0.09 -0.02 -0.04 1.79 1.82 1x4yA16 LYS 106 HG2 0.00 0.02 -0.23 -0.04 1.46 1.21 1x4yA16 LYS 106 HG3 0.01 -0.07 -0.31 -0.04 1.46 1.04 1x4yA16 LYS 106 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.59 1x4yA16 LYS 106 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 1x4yA16 LYS 106 HE2 -0.00 0.31 -0.02 -0.04 2.99 3.24 1x4yA16 LYS 106 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1x4yA16 ALA 107 H 0.00 0.18 0.16 -0.55 8.40 8.19 1x4yA16 ALA 107 HA 0.01 0.04 0.51 -0.75 4.34 4.15 1x4yA16 ALA 107 HB3 0.00 0.05 0.09 -0.04 1.41 1.51 1x4yA16 ARG 108 H 0.01 0.17 0.11 -0.55 8.46 8.20 1x4yA16 ARG 108 HA 0.01 0.13 0.57 -0.75 4.34 4.29 1x4yA16 ARG 108 HB2 0.01 0.02 0.21 -0.04 1.90 2.10 1x4yA16 ARG 108 HB3 0.02 -0.00 0.12 -0.04 1.80 1.90 1x4yA16 ARG 108 HG2 0.02 -0.00 0.05 -0.04 1.67 1.69 1x4yA16 ARG 108 HG3 0.01 0.01 -0.08 -0.04 1.67 1.57 1x4yA16 ARG 108 HD2 0.01 -0.00 0.06 -0.04 3.22 3.24 1x4yA16 ARG 108 HD3 0.01 0.02 0.04 -0.04 3.22 3.25 1x4yA16 SER 109 H 0.01 0.15 -0.91 -0.55 8.46 7.16 1x4yA16 SER 109 HA 0.00 0.20 0.88 -0.75 4.49 4.82 1x4yA16 SER 109 HB2 0.00 -0.04 -0.07 -0.04 3.95 3.81 1x4yA16 SER 109 HB3 0.00 0.07 0.08 -0.04 3.93 4.05 1x4yA16 GLY 110 H 0.00 0.12 0.14 -0.55 8.43 8.15 1x4yA16 GLY 110 HA2 0.00 0.25 0.87 -0.51 4.01 4.62 1x4yA16 GLY 110 HA3 0.00 -0.03 0.33 -0.51 4.01 3.81 1x4yA16 PRO 111 HA -0.00 0.12 0.37 -0.51 4.44 4.42 1x4yA16 PRO 111 HB2 -0.00 0.01 0.01 -0.04 2.28 2.26 1x4yA16 PRO 111 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1x4yA16 PRO 111 HG2 -0.00 0.01 0.00 -0.04 2.03 2.00 1x4yA16 PRO 111 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 1x4yA16 PRO 111 HD2 0.00 0.06 0.22 -0.04 3.68 3.91 1x4yA16 PRO 111 HD3 0.00 0.18 0.20 -0.04 3.65 3.99 1x4yA16 SER 112 H 0.00 -0.08 -0.57 -0.55 8.46 7.26 1x4yA16 SER 112 HA 0.00 -0.06 0.28 -0.75 4.49 3.96 1x4yA16 SER 112 HB2 0.00 0.04 -0.06 -0.04 3.95 3.89 1x4yA16 SER 112 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 1x4yA16 SER 113 H 0.00 -0.01 0.14 -0.55 8.46 8.05 1x4yA16 SER 113 HA -0.00 0.05 0.40 -0.75 4.49 4.19 1x4yA16 SER 113 HB2 0.00 0.00 0.08 -0.04 3.95 3.99 1x4yA16 SER 113 HB3 0.00 -0.03 0.16 -0.04 3.93 4.02 1x4yA16 GLY 114 H 0.00 0.17 0.12 -0.55 8.43 8.17 1x4yA16 GLY 114 HA2 0.00 -0.00 0.16 -0.51 4.01 3.65 1x4yA16 GLY 114 HA3 0.00 0.23 0.60 -0.51 4.01 4.34