============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 9 0.900 -10.469 -4.993 3.406 -99.200 -91.000 PHE 14 1.000 -20.794 2.401 -2.125 -99.200 -91.000 TRP 27 1.040 -8.470 -1.554 -1.981 -99.200 -91.000 TRP6 27 1.020 -7.543 -2.399 0.017 -99.200 -91.000 HIS 28 0.900 -12.794 5.680 0.315 -99.200 -91.000 PHE 32 1.000 -3.725 -0.036 -2.970 -99.200 -91.000 PHE 46 1.000 -0.860 -2.807 -6.238 -99.200 -91.000 HIS 53 0.900 -0.812 -1.424 0.935 -99.200 -91.000 HIS 59 0.900 9.330 -4.158 -4.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8xA19 GLY 1 HA2 -0.03 -0.03 0.13 -0.51 4.01 3.57 2d8xA19 GLY 1 HA3 -0.03 -0.09 0.21 -0.51 4.01 3.58 2d8xA19 SER 2 H -0.03 0.19 0.09 -0.55 8.46 8.16 2d8xA19 SER 2 HA -0.02 0.13 0.62 -0.75 4.49 4.46 2d8xA19 SER 2 HB2 -0.02 0.05 -0.32 -0.04 3.95 3.62 2d8xA19 SER 2 HB3 -0.02 -0.03 -0.15 -0.04 3.93 3.68 2d8xA19 SER 3 H -0.01 0.19 0.10 -0.55 8.46 8.18 2d8xA19 SER 3 HA -0.01 0.06 0.72 -0.75 4.49 4.50 2d8xA19 SER 3 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 2d8xA19 SER 3 HB3 -0.01 0.02 0.20 -0.04 3.93 4.09 2d8xA19 GLY 4 H -0.00 0.09 0.22 -0.55 8.43 8.18 2d8xA19 GLY 4 HA2 -0.00 0.04 0.28 -0.51 4.01 3.82 2d8xA19 GLY 4 HA3 -0.00 0.14 0.63 -0.51 4.01 4.27 2d8xA19 SER 5 H 0.02 0.07 0.24 -0.55 8.46 8.24 2d8xA19 SER 5 HA 0.09 0.23 0.95 -0.75 4.49 5.00 2d8xA19 SER 5 HB2 0.19 -0.00 0.03 -0.04 3.95 4.13 2d8xA19 SER 5 HB3 0.00 0.07 -0.03 -0.04 3.93 3.93 2d8xA19 SER 6 H 0.30 0.19 0.11 -0.55 8.46 8.51 2d8xA19 SER 6 HA -0.03 0.18 0.89 -0.75 4.49 4.77 2d8xA19 SER 6 HB2 -0.07 0.02 0.19 -0.04 3.95 4.06 2d8xA19 SER 6 HB3 -0.13 -0.04 0.01 -0.04 3.93 3.72 2d8xA19 GLY 7 H -0.07 0.31 0.11 -0.55 8.43 8.24 2d8xA19 GLY 7 HA2 -0.26 -0.08 1.00 -0.51 4.01 4.16 2d8xA19 GLY 7 HA3 0.03 0.15 0.22 -0.51 4.01 3.91 2d8xA19 CYS 8 H -0.31 0.21 0.08 -0.55 8.50 7.94 2d8xA19 CYS 8 HA -0.41 0.16 0.07 -0.75 4.58 3.66 2d8xA19 CYS 8 HB2 -0.86 -0.05 -0.03 -0.04 2.97 1.98 2d8xA19 CYS 8 HB3 -0.27 0.25 -0.03 -0.04 2.97 2.89 2d8xA19 HIS 9 H -0.77 0.20 0.37 -0.55 8.41 7.66 2d8xA19 HIS 9 HA -0.38 0.25 0.73 -0.75 4.63 4.47 2d8xA19 HIS 9 HB2 -1.06 0.07 0.11 -0.04 3.26 2.34 2d8xA19 HIS 9 HB3 -2.28 -0.09 0.09 -0.04 3.20 0.88 2d8xA19 HIS 9 HD2 -0.01 -0.03 -0.08 -0.04 6.97 6.81 2d8xA19 HIS 9 HE1 -0.08 -0.01 0.01 -0.04 7.75 7.63 2d8xA19 GLN 10 H -0.13 -0.07 0.11 -0.55 8.47 7.83 2d8xA19 GLN 10 HA 0.10 0.15 0.34 -0.75 4.36 4.19 2d8xA19 GLN 10 HB2 0.57 0.02 0.07 -0.04 2.15 2.76 2d8xA19 GLN 10 HB3 0.25 -0.26 0.16 -0.04 2.02 2.13 2d8xA19 GLN 10 HG2 0.19 -0.08 -0.01 -0.04 2.40 2.46 2d8xA19 GLN 10 HG3 0.12 0.11 -0.27 -0.04 2.39 2.30 2d8xA19 GLN 10 HE21 0.09 0.02 -0.04 -0.04 6.97 6.99 2d8xA19 GLN 10 HE22 0.12 0.03 -0.00 -0.04 7.69 7.80 2d8xA19 CYS 11 H 0.08 -0.12 -0.10 -0.55 8.50 7.80 2d8xA19 CYS 11 HA 0.02 0.24 0.69 -0.75 4.58 4.77 2d8xA19 CYS 11 HB2 0.05 0.06 0.02 -0.04 2.97 3.06 2d8xA19 CYS 11 HB3 0.09 0.01 0.04 -0.04 2.97 3.06 2d8xA19 GLY 12 H -0.00 -0.14 -0.30 -0.55 8.43 7.44 2d8xA19 GLY 12 HA2 -0.05 0.33 0.26 -0.51 4.01 4.04 2d8xA19 GLY 12 HA3 -0.01 0.21 0.81 -0.51 4.01 4.50 2d8xA19 GLU 13 H 0.08 0.03 -0.27 -0.55 8.60 7.89 2d8xA19 GLU 13 HA 0.10 0.06 0.31 -0.75 4.29 4.00 2d8xA19 GLU 13 HB2 0.25 -0.10 -0.03 -0.04 2.09 2.17 2d8xA19 GLU 13 HB3 0.13 0.08 0.05 -0.04 1.99 2.21 2d8xA19 GLU 13 HG2 0.07 -0.02 -0.03 -0.04 2.34 2.32 2d8xA19 GLU 13 HG3 0.05 0.01 -0.00 -0.04 2.34 2.35 2d8xA19 PHE 14 H 0.22 0.09 0.16 -0.55 8.34 8.27 2d8xA19 PHE 14 HA -0.02 0.04 0.63 -0.75 4.62 4.52 2d8xA19 PHE 14 HB2 0.00 0.02 0.11 -0.04 3.15 3.25 2d8xA19 PHE 14 HB3 0.02 -0.03 0.05 -0.04 3.06 3.07 2d8xA19 PHE 14 HD2 -0.01 -0.06 -0.17 -0.04 7.28 7.00 2d8xA19 PHE 14 HE2 -0.01 -0.18 -0.05 -0.04 7.38 7.09 2d8xA19 PHE 14 HZ -0.01 -0.08 0.08 -0.04 7.32 7.27 2d8xA19 ILE 15 H -0.77 0.25 0.29 -0.55 8.25 7.46 2d8xA19 ILE 15 HA 0.12 0.08 0.66 -0.75 4.18 4.28 2d8xA19 ILE 15 HB -0.38 0.05 0.01 -0.04 1.89 1.52 2d8xA19 ILE 15 HG12 -0.97 -0.04 -0.18 -0.04 1.49 0.26 2d8xA19 ILE 15 HG13 -0.50 -0.14 0.02 -0.04 1.21 0.55 2d8xA19 ILE 15 HG23 -0.01 -0.05 -0.15 -0.04 0.93 0.68 2d8xA19 ILE 15 HD13 -0.31 -0.04 -0.35 -0.04 0.88 0.14 2d8xA19 ILE 16 H 0.05 0.20 0.11 -0.55 8.25 8.05 2d8xA19 ILE 16 HA -0.01 0.17 0.90 -0.75 4.18 4.49 2d8xA19 ILE 16 HB 0.07 -0.01 0.15 -0.04 1.89 2.06 2d8xA19 ILE 16 HG12 0.32 0.07 -0.24 -0.04 1.49 1.61 2d8xA19 ILE 16 HG13 0.17 0.01 -0.47 -0.04 1.21 0.88 2d8xA19 ILE 16 HG23 0.08 0.00 -0.05 -0.04 0.93 0.92 2d8xA19 ILE 16 HD13 0.15 0.00 -0.05 -0.04 0.88 0.95 2d8xA19 GLY 17 H -0.01 0.23 -0.06 -0.55 8.43 8.05 2d8xA19 GLY 17 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 2d8xA19 GLY 17 HA3 0.02 0.21 0.95 -0.51 4.01 4.67 2d8xA19 ARG 18 H 0.02 0.23 -0.16 -0.55 8.46 8.01 2d8xA19 ARG 18 HA 0.01 0.21 0.95 -0.75 4.34 4.75 2d8xA19 ARG 18 HB2 0.02 0.06 -0.03 -0.04 1.90 1.91 2d8xA19 ARG 18 HB3 0.04 -0.03 0.11 -0.04 1.80 1.88 2d8xA19 ARG 18 HG2 0.04 -0.09 -0.19 -0.04 1.67 1.39 2d8xA19 ARG 18 HG3 0.02 0.06 -0.21 -0.04 1.67 1.50 2d8xA19 ARG 18 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 2d8xA19 ARG 18 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.14 2d8xA19 VAL 19 H -0.01 0.26 0.07 -0.55 8.24 8.01 2d8xA19 VAL 19 HA -0.04 0.19 0.94 -0.75 4.13 4.46 2d8xA19 VAL 19 HB -0.05 0.03 0.06 -0.04 2.12 2.12 2d8xA19 VAL 19 HG13 -0.06 -0.03 -0.26 -0.04 0.97 0.57 2d8xA19 VAL 19 HG23 -0.15 -0.00 -0.25 -0.04 0.95 0.51 2d8xA19 ILE 20 H 0.02 0.63 0.20 -0.55 8.25 8.54 2d8xA19 ILE 20 HA -0.02 0.16 0.70 -0.75 4.18 4.26 2d8xA19 ILE 20 HB 0.01 -0.10 -0.04 -0.04 1.89 1.71 2d8xA19 ILE 20 HG12 0.06 0.01 -0.25 -0.04 1.49 1.28 2d8xA19 ILE 20 HG13 0.08 -0.03 -0.40 -0.04 1.21 0.82 2d8xA19 ILE 20 HG23 -0.16 0.04 -0.18 -0.04 0.93 0.59 2d8xA19 ILE 20 HD13 0.03 0.03 -0.17 -0.04 0.88 0.72 2d8xA19 LYS 21 H -0.03 0.26 0.13 -0.55 8.42 8.24 2d8xA19 LYS 21 HA 0.06 0.15 0.54 -0.75 4.32 4.33 2d8xA19 LYS 21 HB2 -0.01 0.02 0.17 -0.04 1.87 2.00 2d8xA19 LYS 21 HB3 0.00 -0.02 -0.05 -0.04 1.79 1.69 2d8xA19 LYS 21 HG2 -0.01 -0.06 -0.16 -0.04 1.46 1.19 2d8xA19 LYS 21 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.42 2d8xA19 LYS 21 HD2 -0.00 0.02 -0.11 -0.04 1.69 1.56 2d8xA19 LYS 21 HD3 0.01 0.02 -0.23 -0.04 1.68 1.45 2d8xA19 LYS 21 HE2 -0.04 -0.08 -0.18 -0.04 2.99 2.65 2d8xA19 LYS 21 HE3 -0.02 0.02 -0.10 -0.04 2.99 2.85 2d8xA19 ALA 22 H 0.10 0.90 0.41 -0.55 8.40 9.27 2d8xA19 ALA 22 HA -0.17 0.09 0.66 -0.75 4.34 4.17 2d8xA19 ALA 22 HB3 -1.27 0.03 -0.13 -0.04 1.41 -0.01 2d8xA19 MET 23 H -0.10 0.18 0.11 -0.55 8.47 8.12 2d8xA19 MET 23 HA 0.04 0.04 0.29 -0.75 4.52 4.14 2d8xA19 MET 23 HB2 0.18 0.16 -0.14 -0.04 2.15 2.31 2d8xA19 MET 23 HB3 0.09 0.05 0.13 -0.04 2.03 2.25 2d8xA19 MET 23 HG2 -0.40 -0.10 -0.17 -0.04 2.63 1.91 2d8xA19 MET 23 HG3 -0.23 0.04 -0.13 -0.04 2.56 2.20 2d8xA19 MET 23 HE3 -0.07 -0.01 -0.20 -0.04 2.10 1.78 2d8xA19 ASN 24 H 0.05 -0.03 -0.55 -0.55 8.53 7.45 2d8xA19 ASN 24 HA 0.04 -0.02 0.18 -0.75 4.76 4.20 2d8xA19 ASN 24 HB2 0.04 0.18 -0.36 -0.04 2.88 2.70 2d8xA19 ASN 24 HB3 0.02 0.01 0.25 -0.04 2.79 3.03 2d8xA19 ASN 24 HD21 0.03 0.04 -0.08 -0.04 7.03 6.98 2d8xA19 ASN 24 HD22 0.02 -0.01 -0.05 -0.04 7.74 7.67 2d8xA19 ASN 25 H 0.22 0.42 -0.17 -0.55 8.53 8.45 2d8xA19 ASN 25 HA -0.05 0.09 0.64 -0.75 4.76 4.68 2d8xA19 ASN 25 HB2 0.11 -0.04 -0.09 -0.04 2.88 2.82 2d8xA19 ASN 25 HB3 -0.38 -0.02 0.12 -0.04 2.79 2.47 2d8xA19 ASN 25 HD21 -0.12 -0.02 0.09 -0.04 7.03 6.94 2d8xA19 ASN 25 HD22 -0.05 -0.05 -0.07 -0.04 7.74 7.53 2d8xA19 SER 26 H -0.27 0.20 0.13 -0.55 8.46 7.97 2d8xA19 SER 26 HA 0.05 0.14 0.56 -0.75 4.49 4.49 2d8xA19 SER 26 HB2 -0.18 -0.04 -0.23 -0.04 3.95 3.46 2d8xA19 SER 26 HB3 -0.12 0.02 -0.08 -0.04 3.93 3.71 2d8xA19 TRP 27 H 0.13 0.31 0.18 -0.55 7.97 8.04 2d8xA19 TRP 27 HA -0.14 -0.10 0.77 -0.75 4.62 4.39 2d8xA19 TRP 27 HB2 -0.11 0.13 0.02 -0.04 3.23 3.23 2d8xA19 TRP 27 HB3 0.07 -0.19 0.20 -0.04 3.23 3.27 2d8xA19 TRP 27 HD1 -0.24 0.27 -0.01 -0.04 7.22 7.19 2d8xA19 TRP 27 HE1 -0.16 0.38 -0.06 -0.04 10.20 10.32 2d8xA19 TRP 27 HE3 0.20 -0.15 0.03 -0.04 7.59 7.63 2d8xA19 TRP 27 HZ2 -0.01 0.10 -0.11 -0.04 7.44 7.38 2d8xA19 TRP 27 HZ3 0.12 0.06 -0.07 -0.04 7.13 7.21 2d8xA19 TRP 27 HH2 0.21 0.07 -0.07 -0.04 7.19 7.35 2d8xA19 HIS 28 H 0.24 0.02 0.25 -0.55 8.41 8.37 2d8xA19 HIS 28 HA 0.06 0.34 0.78 -0.75 4.63 5.05 2d8xA19 HIS 28 HB2 0.11 -0.11 0.21 -0.04 3.26 3.44 2d8xA19 HIS 28 HB3 0.06 0.03 0.14 -0.04 3.20 3.40 2d8xA19 HIS 28 HD2 -0.01 0.10 0.06 -0.04 6.97 7.09 2d8xA19 HIS 28 HE1 0.00 0.05 -0.21 -0.04 7.75 7.55 2d8xA19 PRO 29 HA 0.11 0.12 0.35 -0.51 4.44 4.51 2d8xA19 PRO 29 HB2 0.06 0.06 0.05 -0.04 2.28 2.40 2d8xA19 PRO 29 HB3 0.07 0.06 0.06 -0.04 2.02 2.16 2d8xA19 PRO 29 HG2 0.06 0.04 0.01 -0.04 2.03 2.11 2d8xA19 PRO 29 HG3 0.07 0.09 0.07 -0.04 2.03 2.22 2d8xA19 PRO 29 HD2 0.21 0.05 0.26 -0.04 3.68 4.16 2d8xA19 PRO 29 HD3 0.15 0.35 0.24 -0.04 3.65 4.35 2d8xA19 GLU 30 H 0.16 -0.18 -0.65 -0.55 8.60 7.39 2d8xA19 GLU 30 HA 0.06 0.24 0.82 -0.75 4.29 4.66 2d8xA19 GLU 30 HB2 0.03 0.07 0.02 -0.04 2.09 2.17 2d8xA19 GLU 30 HB3 0.03 0.04 -0.10 -0.04 1.99 1.92 2d8xA19 GLU 30 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.23 2d8xA19 GLU 30 HG3 0.06 -0.02 -0.16 -0.04 2.34 2.18 2d8xA19 CYS 31 H 0.21 -0.19 -0.14 -0.55 8.50 7.84 2d8xA19 CYS 31 HA 0.14 0.21 0.52 -0.75 4.58 4.69 2d8xA19 CYS 31 HB2 0.34 -0.22 0.28 -0.04 2.97 3.33 2d8xA19 CYS 31 HB3 0.32 0.04 0.06 -0.04 2.97 3.35 2d8xA19 PHE 32 H 0.35 0.22 0.02 -0.55 8.34 8.38 2d8xA19 PHE 32 HA -0.03 0.07 0.31 -0.75 4.62 4.22 2d8xA19 PHE 32 HB2 -0.02 -0.05 0.05 -0.04 3.15 3.09 2d8xA19 PHE 32 HB3 -0.07 -0.03 -0.00 -0.04 3.06 2.92 2d8xA19 PHE 32 HD2 -0.69 -0.03 -0.19 -0.04 7.28 6.33 2d8xA19 PHE 32 HE2 -0.82 0.02 -0.13 -0.04 7.38 6.41 2d8xA19 PHE 32 HZ -1.61 -0.07 -0.11 -0.04 7.32 5.49 2d8xA19 ARG 33 H -0.16 0.37 0.40 -0.55 8.46 8.51 2d8xA19 ARG 33 HA -0.24 0.05 0.47 -0.75 4.34 3.87 2d8xA19 ARG 33 HB2 -0.10 0.13 -0.04 -0.04 1.90 1.85 2d8xA19 ARG 33 HB3 -0.12 -0.35 -0.59 -0.04 1.80 0.69 2d8xA19 ARG 33 HG2 -0.04 -0.21 -0.38 -0.04 1.67 1.00 2d8xA19 ARG 33 HG3 -0.00 0.15 -0.54 -0.04 1.67 1.24 2d8xA19 ARG 33 HD2 -0.03 0.23 -0.02 -0.04 3.22 3.36 2d8xA19 ARG 33 HD3 -0.00 -0.07 0.03 -0.04 3.22 3.14 2d8xA19 CYS 34 H -0.23 -0.01 0.01 -0.55 8.50 7.72 2d8xA19 CYS 34 HA -0.48 0.33 0.45 -0.75 4.58 4.13 2d8xA19 CYS 34 HB2 -0.15 0.24 0.22 -0.04 2.97 3.25 2d8xA19 CYS 34 HB3 -0.12 -0.29 0.22 -0.04 2.97 2.73 2d8xA19 ASP 35 H -0.13 0.14 0.32 -0.55 8.40 8.18 2d8xA19 ASP 35 HA 0.00 0.28 0.85 -0.75 4.63 5.01 2d8xA19 ASP 35 HB2 0.22 0.05 0.05 -0.04 2.71 2.99 2d8xA19 ASP 35 HB3 0.06 -0.04 -0.03 -0.04 2.70 2.65 2d8xA19 LEU 36 H -0.05 -0.29 0.06 -0.55 8.37 7.54 2d8xA19 LEU 36 HA -0.01 0.36 0.93 -0.75 4.35 4.87 2d8xA19 LEU 36 HB2 -0.01 -0.19 0.10 -0.04 1.64 1.49 2d8xA19 LEU 36 HB3 -0.01 0.11 0.02 -0.04 1.64 1.72 2d8xA19 LEU 36 HG 0.01 -0.01 -0.36 -0.04 1.64 1.24 2d8xA19 LEU 36 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 2d8xA19 LEU 36 HD23 0.01 0.05 -0.02 -0.04 0.89 0.88 2d8xA19 CYS 37 H -0.05 -0.30 0.12 -0.55 8.50 7.72 2d8xA19 CYS 37 HA -0.02 0.35 0.84 -0.75 4.58 5.00 2d8xA19 CYS 37 HB2 -0.02 0.11 0.07 -0.04 2.97 3.09 2d8xA19 CYS 37 HB3 -0.02 0.04 -0.08 -0.04 2.97 2.87 2d8xA19 GLN 38 H -0.07 -0.23 -0.19 -0.55 8.47 7.43 2d8xA19 GLN 38 HA -0.12 0.31 0.26 -0.75 4.36 4.06 2d8xA19 GLN 38 HB2 -0.03 0.17 0.08 -0.04 2.15 2.33 2d8xA19 GLN 38 HB3 -0.04 0.03 0.11 -0.04 2.02 2.08 2d8xA19 GLN 38 HG2 -0.03 -0.18 -0.50 -0.04 2.40 1.64 2d8xA19 GLN 38 HG3 -0.01 0.04 -0.22 -0.04 2.39 2.16 2d8xA19 GLN 38 HE21 -0.02 -0.18 -0.23 -0.04 6.97 6.50 2d8xA19 GLN 38 HE22 0.01 0.00 0.00 -0.04 7.69 7.66 2d8xA19 GLU 39 H -0.11 -0.11 0.02 -0.55 8.60 7.85 2d8xA19 GLU 39 HA -0.04 0.28 0.88 -0.75 4.29 4.65 2d8xA19 GLU 39 HB2 -0.04 0.10 -0.06 -0.04 2.09 2.05 2d8xA19 GLU 39 HB3 -0.06 -0.16 0.08 -0.04 1.99 1.81 2d8xA19 GLU 39 HG2 -0.03 0.04 -0.26 -0.04 2.34 2.05 2d8xA19 GLU 39 HG3 -0.02 0.05 -0.04 -0.04 2.34 2.29 2d8xA19 VAL 40 H -0.03 0.24 0.12 -0.55 8.24 8.02 2d8xA19 VAL 40 HA -0.03 0.17 0.19 -0.75 4.13 3.70 2d8xA19 VAL 40 HB 0.01 -0.08 0.19 -0.04 2.12 2.20 2d8xA19 VAL 40 HG13 0.06 -0.10 -0.06 -0.04 0.97 0.83 2d8xA19 VAL 40 HG23 0.01 0.04 0.11 -0.04 0.95 1.08 2d8xA19 LEU 41 H -0.07 0.73 0.28 -0.55 8.37 8.76 2d8xA19 LEU 41 HA 0.03 0.10 0.67 -0.75 4.35 4.40 2d8xA19 LEU 41 HB2 -0.00 -0.02 -0.13 -0.04 1.64 1.44 2d8xA19 LEU 41 HB3 0.07 0.18 -0.40 -0.04 1.64 1.44 2d8xA19 LEU 41 HG -0.31 0.06 -0.13 -0.04 1.64 1.23 2d8xA19 LEU 41 HD13 -0.78 0.00 -0.55 -0.04 0.93 -0.44 2d8xA19 LEU 41 HD23 -0.12 -0.07 -0.21 -0.04 0.89 0.45 2d8xA19 ALA 42 H 0.08 0.16 -0.58 -0.55 8.40 7.51 2d8xA19 ALA 42 HA 0.13 0.15 0.51 -0.75 4.34 4.37 2d8xA19 ALA 42 HB3 0.08 0.01 0.02 -0.04 1.41 1.47 2d8xA19 ASP 43 H 0.05 0.05 0.02 -0.55 8.40 7.97 2d8xA19 ASP 43 HA 0.04 0.23 0.71 -0.75 4.63 4.85 2d8xA19 ASP 43 HB2 0.03 -0.06 0.15 -0.04 2.71 2.78 2d8xA19 ASP 43 HB3 0.02 0.06 -0.02 -0.04 2.70 2.72 2d8xA19 ILE 44 H 0.03 0.05 0.07 -0.55 8.25 7.85 2d8xA19 ILE 44 HA 0.01 0.06 0.36 -0.75 4.18 3.85 2d8xA19 ILE 44 HB 0.01 -0.02 0.06 -0.04 1.89 1.90 2d8xA19 ILE 44 HG12 0.02 -0.05 0.18 -0.04 1.49 1.61 2d8xA19 ILE 44 HG13 0.03 0.26 -0.06 -0.04 1.21 1.40 2d8xA19 ILE 44 HG23 0.01 0.00 0.07 -0.04 0.93 0.97 2d8xA19 ILE 44 HD13 -0.01 -0.00 -0.09 -0.04 0.88 0.73 2d8xA19 GLY 45 H 0.08 -0.15 -0.80 -0.55 8.43 7.01 2d8xA19 GLY 45 HA2 0.17 0.13 0.15 -0.51 4.01 3.95 2d8xA19 GLY 45 HA3 0.02 0.19 0.61 -0.51 4.01 4.32 2d8xA19 PHE 46 H 0.05 0.15 0.15 -0.55 8.34 8.14 2d8xA19 PHE 46 HA -0.06 0.24 0.89 -0.75 4.62 4.94 2d8xA19 PHE 46 HB2 -0.06 -0.13 -0.01 -0.04 3.15 2.90 2d8xA19 PHE 46 HB3 0.01 0.06 -0.15 -0.04 3.06 2.94 2d8xA19 PHE 46 HD2 0.12 0.01 -0.10 -0.04 7.28 7.27 2d8xA19 PHE 46 HE2 0.00 0.04 -0.00 -0.04 7.38 7.37 2d8xA19 PHE 46 HZ -0.01 -0.05 0.04 -0.04 7.32 7.27 2d8xA19 VAL 47 H 0.06 0.46 0.24 -0.55 8.24 8.45 2d8xA19 VAL 47 HA -0.31 0.16 0.92 -0.75 4.13 4.14 2d8xA19 VAL 47 HB -0.30 -0.11 -0.04 -0.04 2.12 1.63 2d8xA19 VAL 47 HG13 -1.09 0.02 -0.12 -0.04 0.97 -0.26 2d8xA19 VAL 47 HG23 -0.12 0.00 -0.40 -0.04 0.95 0.39 2d8xA19 LYS 48 H -0.15 0.15 0.05 -0.55 8.42 7.91 2d8xA19 LYS 48 HA 0.12 0.03 0.35 -0.75 4.32 4.08 2d8xA19 LYS 48 HB2 -0.02 0.02 0.15 -0.04 1.87 1.98 2d8xA19 LYS 48 HB3 0.03 0.00 -0.04 -0.04 1.79 1.74 2d8xA19 LYS 48 HG2 0.36 -0.03 -0.00 -0.04 1.46 1.74 2d8xA19 LYS 48 HG3 0.12 0.04 0.00 -0.04 1.46 1.58 2d8xA19 LYS 48 HD2 0.10 -0.05 -0.06 -0.04 1.69 1.64 2d8xA19 LYS 48 HD3 0.14 0.01 -0.11 -0.04 1.68 1.69 2d8xA19 LYS 48 HE2 0.06 0.06 -0.06 -0.04 2.99 3.00 2d8xA19 LYS 48 HE3 0.07 0.04 -0.04 -0.04 2.99 3.02 2d8xA19 ASN 49 H 0.05 0.28 0.26 -0.55 8.53 8.58 2d8xA19 ASN 49 HA 0.05 0.06 0.64 -0.75 4.76 4.76 2d8xA19 ASN 49 HB2 0.08 0.15 -0.17 -0.04 2.88 2.90 2d8xA19 ASN 49 HB3 0.10 -0.02 0.09 -0.04 2.79 2.91 2d8xA19 ASN 49 HD21 0.08 0.03 -0.05 -0.04 7.03 7.05 2d8xA19 ASN 49 HD22 0.08 -0.19 0.11 -0.04 7.74 7.71 2d8xA19 ALA 50 H 0.05 0.21 0.11 -0.55 8.40 8.22 2d8xA19 ALA 50 HA 0.03 0.06 0.32 -0.75 4.34 4.00 2d8xA19 ALA 50 HB3 0.03 0.06 0.02 -0.04 1.41 1.48 2d8xA19 GLY 51 H 0.03 -0.02 -0.36 -0.55 8.43 7.54 2d8xA19 GLY 51 HA2 0.03 -0.03 0.22 -0.51 4.01 3.71 2d8xA19 GLY 51 HA3 0.02 0.12 0.42 -0.51 4.01 4.07 2d8xA19 ARG 52 H 0.04 0.16 -0.26 -0.55 8.46 7.85 2d8xA19 ARG 52 HA -0.05 0.15 0.82 -0.75 4.34 4.51 2d8xA19 ARG 52 HB2 0.05 0.13 -0.01 -0.04 1.90 2.03 2d8xA19 ARG 52 HB3 0.07 -0.08 -0.04 -0.04 1.80 1.71 2d8xA19 ARG 52 HG2 0.01 0.00 -0.06 -0.04 1.67 1.59 2d8xA19 ARG 52 HG3 0.02 0.14 -0.61 -0.04 1.67 1.19 2d8xA19 ARG 52 HD2 0.04 -0.03 -0.07 -0.04 3.22 3.11 2d8xA19 ARG 52 HD3 0.03 -0.04 -0.04 -0.04 3.22 3.13 2d8xA19 HIS 53 H -0.02 0.23 0.06 -0.55 8.41 8.14 2d8xA19 HIS 53 HA 0.05 0.06 0.57 -0.75 4.63 4.55 2d8xA19 HIS 53 HB2 -0.51 0.01 -0.09 -0.04 3.26 2.63 2d8xA19 HIS 53 HB3 -0.37 0.00 -0.03 -0.04 3.20 2.76 2d8xA19 HIS 53 HD2 -1.76 -0.08 -0.09 -0.04 6.97 5.00 2d8xA19 HIS 53 HE1 -0.14 0.01 -0.06 -0.04 7.75 7.52 2d8xA19 LEU 54 H 0.08 0.37 0.18 -0.55 8.37 8.46 2d8xA19 LEU 54 HA -0.07 -0.05 1.01 -0.75 4.35 4.48 2d8xA19 LEU 54 HB2 0.07 0.10 -0.00 -0.04 1.64 1.76 2d8xA19 LEU 54 HB3 0.03 -0.15 0.12 -0.04 1.64 1.61 2d8xA19 LEU 54 HG 0.07 0.23 -0.19 -0.04 1.64 1.70 2d8xA19 LEU 54 HD13 0.13 0.03 -0.08 -0.04 0.93 0.97 2d8xA19 LEU 54 HD23 0.05 -0.01 -0.27 -0.04 0.89 0.61 2d8xA19 CYS 55 H -0.03 -0.01 0.23 -0.55 8.50 8.14 2d8xA19 CYS 55 HA -0.01 0.36 0.83 -0.75 4.58 5.01 2d8xA19 CYS 55 HB2 -0.02 0.14 0.08 -0.04 2.97 3.13 2d8xA19 CYS 55 HB3 -0.05 0.06 0.06 -0.04 2.97 2.99 2d8xA19 ARG 56 H 0.00 0.30 0.05 -0.55 8.46 8.26 2d8xA19 ARG 56 HA 0.08 0.06 0.22 -0.75 4.34 3.95 2d8xA19 ARG 56 HB2 0.01 0.01 0.10 -0.04 1.90 1.98 2d8xA19 ARG 56 HB3 0.02 0.03 -0.08 -0.04 1.80 1.73 2d8xA19 ARG 56 HG2 0.03 -0.01 -0.00 -0.04 1.67 1.64 2d8xA19 ARG 56 HG3 -0.01 0.08 -0.00 -0.04 1.67 1.70 2d8xA19 ARG 56 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 2d8xA19 ARG 56 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 2d8xA19 PRO 57 HA 0.00 0.11 0.32 -0.51 4.44 4.37 2d8xA19 PRO 57 HB2 -0.00 -0.10 0.05 -0.04 2.28 2.18 2d8xA19 PRO 57 HB3 -0.00 0.10 0.04 -0.04 2.02 2.11 2d8xA19 PRO 57 HG2 -0.01 0.03 0.00 -0.04 2.03 2.01 2d8xA19 PRO 57 HG3 -0.00 0.11 0.02 -0.04 2.03 2.12 2d8xA19 PRO 57 HD2 0.00 -0.14 -0.36 -0.04 3.68 3.14 2d8xA19 PRO 57 HD3 0.01 0.17 0.03 -0.04 3.65 3.82 2d8xA19 CYS 58 H 0.01 0.08 -0.09 -0.55 8.50 7.95 2d8xA19 CYS 58 HA 0.00 0.13 0.50 -0.75 4.58 4.46 2d8xA19 CYS 58 HB2 0.02 -0.15 0.24 -0.04 2.97 3.04 2d8xA19 CYS 58 HB3 0.01 0.08 0.03 -0.04 2.97 3.05 2d8xA19 HIS 59 H 0.11 0.40 -0.01 -0.55 8.41 8.36 2d8xA19 HIS 59 HA -0.00 -0.00 0.27 -0.75 4.63 4.14 2d8xA19 HIS 59 HB2 -0.00 -0.07 -0.12 -0.04 3.26 3.03 2d8xA19 HIS 59 HB3 -0.01 0.06 -0.22 -0.04 3.20 2.99 2d8xA19 HIS 59 HD2 -0.02 0.00 -0.17 -0.04 6.97 6.73 2d8xA19 HIS 59 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 2d8xA19 ASN 60 H 0.02 0.30 -0.97 -0.55 8.53 7.33 2d8xA19 ASN 60 HA -0.15 0.03 0.58 -0.75 4.76 4.47 2d8xA19 ASN 60 HB2 -0.01 0.22 0.14 -0.04 2.88 3.19 2d8xA19 ASN 60 HB3 -0.03 -0.06 -0.02 -0.04 2.79 2.63 2d8xA19 ASN 60 HD21 0.02 0.01 -0.29 -0.04 7.03 6.73 2d8xA19 ASN 60 HD22 0.03 -0.09 -0.08 -0.04 7.74 7.56 2d8xA19 ARG 61 H -0.03 0.39 0.14 -0.55 8.46 8.41 2d8xA19 ARG 61 HA -0.03 0.05 0.54 -0.75 4.34 4.15 2d8xA19 ARG 61 HB2 -0.02 -0.03 0.10 -0.04 1.90 1.91 2d8xA19 ARG 61 HB3 -0.01 0.10 0.24 -0.04 1.80 2.08 2d8xA19 ARG 61 HG2 -0.01 0.02 0.18 -0.04 1.67 1.82 2d8xA19 ARG 61 HG3 -0.01 0.04 -0.30 -0.04 1.67 1.36 2d8xA19 ARG 61 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2d8xA19 ARG 61 HD3 -0.01 -0.10 -0.01 -0.04 3.22 3.06 2d8xA19 GLU 62 H -0.04 0.57 -0.04 -0.55 8.60 8.55 2d8xA19 GLU 62 HA -0.02 0.09 0.38 -0.75 4.29 3.98 2d8xA19 GLU 62 HB2 -0.01 0.02 -0.08 -0.04 2.09 1.98 2d8xA19 GLU 62 HB3 -0.00 -0.07 -0.02 -0.04 1.99 1.86 2d8xA19 GLU 62 HG2 0.03 -0.12 -0.14 -0.04 2.34 2.07 2d8xA19 GLU 62 HG3 -0.07 0.09 -0.03 -0.04 2.34 2.29 2d8xA19 LYS 63 H -0.14 0.27 -0.21 -0.55 8.42 7.79 2d8xA19 LYS 63 HA -0.07 -0.02 0.30 -0.75 4.32 3.78 2d8xA19 LYS 63 HB2 -0.14 -0.12 0.04 -0.04 1.87 1.61 2d8xA19 LYS 63 HB3 -0.32 0.07 0.14 -0.04 1.79 1.64 2d8xA19 LYS 63 HG2 -0.25 0.16 0.25 -0.04 1.46 1.59 2d8xA19 LYS 63 HG3 -0.12 0.03 -0.25 -0.04 1.46 1.08 2d8xA19 LYS 63 HD2 -0.12 -0.04 -0.03 -0.04 1.69 1.46 2d8xA19 LYS 63 HD3 -0.13 -0.08 -0.04 -0.04 1.68 1.38 2d8xA19 LYS 63 HE2 -0.81 -0.00 -0.02 -0.04 2.99 2.12 2d8xA19 LYS 63 HE3 -0.49 0.01 -0.18 -0.04 2.99 2.29 2d8xA19 ALA 64 H -0.08 0.22 -0.61 -0.55 8.40 7.38 2d8xA19 ALA 64 HA -0.04 -0.17 0.34 -0.75 4.34 3.72 2d8xA19 ALA 64 HB3 -0.03 0.07 0.12 -0.04 1.41 1.52 2d8xA19 SER 65 H -0.03 -0.01 0.23 -0.55 8.46 8.11 2d8xA19 SER 65 HA -0.02 -0.07 0.41 -0.75 4.49 4.06 2d8xA19 SER 65 HB2 -0.02 0.29 -0.09 -0.04 3.95 4.09 2d8xA19 SER 65 HB3 -0.01 -0.04 0.27 -0.04 3.93 4.10 2d8xA19 GLY 66 H -0.02 0.00 0.11 -0.55 8.43 7.97 2d8xA19 GLY 66 HA2 -0.01 0.18 0.81 -0.51 4.01 4.47 2d8xA19 GLY 66 HA3 -0.02 0.12 0.34 -0.51 4.01 3.94 2d8xA19 PRO 67 HA -0.00 0.11 0.40 -0.51 4.44 4.44 2d8xA19 PRO 67 HB2 0.00 0.04 0.05 -0.04 2.28 2.34 2d8xA19 PRO 67 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 2d8xA19 PRO 67 HG2 -0.00 0.02 -0.03 -0.04 2.03 1.97 2d8xA19 PRO 67 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 2d8xA19 PRO 67 HD2 -0.01 0.17 0.18 -0.04 3.68 3.97 2d8xA19 PRO 67 HD3 -0.01 0.14 0.17 -0.04 3.65 3.91 2d8xA19 SER 68 H -0.02 0.04 -0.84 -0.55 8.46 7.10 2d8xA19 SER 68 HA -0.01 -0.00 0.26 -0.75 4.49 3.97 2d8xA19 SER 68 HB2 -0.02 -0.06 0.05 -0.04 3.95 3.87 2d8xA19 SER 68 HB3 -0.02 -0.02 -0.02 -0.04 3.93 3.82 2d8xA19 SER 69 H -0.01 0.10 -0.21 -0.55 8.46 7.79 2d8xA19 SER 69 HA -0.00 -0.06 0.39 -0.75 4.49 4.06 2d8xA19 SER 69 HB2 -0.00 -0.02 0.02 -0.04 3.95 3.90 2d8xA19 SER 69 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.94 2d8xA19 GLY 70 H -0.00 0.05 0.12 -0.55 8.43 8.05 2d8xA19 GLY 70 HA2 0.00 -0.02 0.18 -0.51 4.01 3.66 2d8xA19 GLY 70 HA3 0.00 0.31 0.76 -0.51 4.01 4.57