============================================================================= 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 -10.600 -5.129 3.450 -99.200 -91.000 PHE 14 1.000 -20.542 1.483 -2.458 -99.200 -91.000 TRP 27 1.040 -8.213 -1.435 -1.791 -99.200 -91.000 TRP6 27 1.020 -7.383 -2.187 0.285 -99.200 -91.000 HIS 28 0.900 -12.861 5.576 0.216 -99.200 -91.000 PHE 32 1.000 -3.457 0.404 -2.789 -99.200 -91.000 PHE 46 1.000 -1.399 -2.210 -5.971 -99.200 -91.000 HIS 53 0.900 -1.633 -1.327 1.319 -99.200 -91.000 HIS 59 0.900 8.734 -4.435 -4.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8xA2 GLY 1 HA2 -0.00 -0.05 0.20 -0.51 4.01 3.65 2d8xA2 GLY 1 HA3 -0.00 -0.10 0.18 -0.51 4.01 3.58 2d8xA2 SER 2 H -0.00 0.06 0.06 -0.55 8.46 8.03 2d8xA2 SER 2 HA -0.00 0.02 0.38 -0.75 4.49 4.13 2d8xA2 SER 2 HB2 -0.01 0.02 0.11 -0.04 3.95 4.04 2d8xA2 SER 2 HB3 -0.01 -0.01 0.12 -0.04 3.93 3.99 2d8xA2 SER 3 H -0.00 0.03 0.13 -0.55 8.46 8.07 2d8xA2 SER 3 HA 0.01 0.05 0.36 -0.75 4.49 4.16 2d8xA2 SER 3 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 2d8xA2 SER 3 HB3 0.02 -0.02 -0.06 -0.04 3.93 3.83 2d8xA2 GLY 4 H 0.02 0.09 0.11 -0.55 8.43 8.11 2d8xA2 GLY 4 HA2 0.02 0.13 0.42 -0.51 4.01 4.08 2d8xA2 GLY 4 HA3 0.02 -0.01 0.35 -0.51 4.01 3.87 2d8xA2 SER 5 H 0.05 0.37 0.28 -0.55 8.46 8.61 2d8xA2 SER 5 HA 0.26 -0.01 0.39 -0.75 4.49 4.38 2d8xA2 SER 5 HB2 0.05 0.03 0.15 -0.04 3.95 4.15 2d8xA2 SER 5 HB3 0.17 -0.04 -0.05 -0.04 3.93 3.97 2d8xA2 SER 6 H 0.22 0.17 0.12 -0.55 8.46 8.43 2d8xA2 SER 6 HA -0.05 0.18 0.90 -0.75 4.49 4.76 2d8xA2 SER 6 HB2 -0.16 0.00 0.14 -0.04 3.95 3.89 2d8xA2 SER 6 HB3 -0.15 -0.08 -0.02 -0.04 3.93 3.64 2d8xA2 GLY 7 H -0.06 0.25 0.06 -0.55 8.43 8.12 2d8xA2 GLY 7 HA2 -0.37 -0.09 1.02 -0.51 4.01 4.06 2d8xA2 GLY 7 HA3 0.03 0.14 0.25 -0.51 4.01 3.92 2d8xA2 CYS 8 H -0.30 0.29 0.12 -0.55 8.50 8.06 2d8xA2 CYS 8 HA -0.44 0.25 0.26 -0.75 4.58 3.89 2d8xA2 CYS 8 HB2 -0.88 -0.05 -0.04 -0.04 2.97 1.96 2d8xA2 CYS 8 HB3 -0.30 0.24 -0.00 -0.04 2.97 2.87 2d8xA2 HIS 9 H -0.89 0.23 0.33 -0.55 8.41 7.54 2d8xA2 HIS 9 HA -0.38 0.23 0.65 -0.75 4.63 4.37 2d8xA2 HIS 9 HB2 -1.08 0.08 0.10 -0.04 3.26 2.32 2d8xA2 HIS 9 HB3 -2.09 -0.08 0.05 -0.04 3.20 1.04 2d8xA2 HIS 9 HD2 -0.00 -0.03 -0.09 -0.04 6.97 6.80 2d8xA2 HIS 9 HE1 -0.08 -0.01 0.00 -0.04 7.75 7.62 2d8xA2 GLN 10 H -0.18 -0.05 0.06 -0.55 8.47 7.76 2d8xA2 GLN 10 HA 0.17 0.14 0.32 -0.75 4.36 4.24 2d8xA2 GLN 10 HB2 0.63 0.00 0.06 -0.04 2.15 2.80 2d8xA2 GLN 10 HB3 0.26 -0.26 0.14 -0.04 2.02 2.11 2d8xA2 GLN 10 HG2 0.21 -0.05 -0.00 -0.04 2.40 2.51 2d8xA2 GLN 10 HG3 0.14 0.09 -0.22 -0.04 2.39 2.35 2d8xA2 GLN 10 HE21 0.15 0.26 0.06 -0.04 6.97 7.40 2d8xA2 GLN 10 HE22 0.17 0.01 0.02 -0.04 7.69 7.85 2d8xA2 CYS 11 H 0.08 -0.11 -0.11 -0.55 8.50 7.82 2d8xA2 CYS 11 HA 0.02 0.23 0.66 -0.75 4.58 4.73 2d8xA2 CYS 11 HB2 0.05 0.05 0.03 -0.04 2.97 3.06 2d8xA2 CYS 11 HB3 0.09 0.00 0.04 -0.04 2.97 3.07 2d8xA2 GLY 12 H -0.02 -0.12 -0.32 -0.55 8.43 7.42 2d8xA2 GLY 12 HA2 -0.07 0.29 0.30 -0.51 4.01 4.02 2d8xA2 GLY 12 HA3 -0.03 0.19 0.82 -0.51 4.01 4.49 2d8xA2 GLU 13 H 0.07 0.03 -0.29 -0.55 8.60 7.86 2d8xA2 GLU 13 HA 0.10 0.05 0.31 -0.75 4.29 4.00 2d8xA2 GLU 13 HB2 0.25 -0.10 -0.03 -0.04 2.09 2.17 2d8xA2 GLU 13 HB3 0.13 0.07 0.06 -0.04 1.99 2.21 2d8xA2 GLU 13 HG2 0.07 -0.01 -0.03 -0.04 2.34 2.32 2d8xA2 GLU 13 HG3 0.05 0.01 -0.00 -0.04 2.34 2.35 2d8xA2 PHE 14 H 0.22 0.09 0.16 -0.55 8.34 8.26 2d8xA2 PHE 14 HA -0.03 0.03 0.64 -0.75 4.62 4.51 2d8xA2 PHE 14 HB2 0.00 0.01 0.11 -0.04 3.15 3.23 2d8xA2 PHE 14 HB3 0.02 -0.01 0.02 -0.04 3.06 3.04 2d8xA2 PHE 14 HD2 -0.01 -0.02 -0.14 -0.04 7.28 7.06 2d8xA2 PHE 14 HE2 -0.02 -0.06 -0.13 -0.04 7.38 7.13 2d8xA2 PHE 14 HZ -0.02 -0.06 0.03 -0.04 7.32 7.23 2d8xA2 ILE 15 H -0.72 0.26 0.30 -0.55 8.25 7.54 2d8xA2 ILE 15 HA 0.15 0.06 0.64 -0.75 4.18 4.28 2d8xA2 ILE 15 HB -0.35 0.11 0.04 -0.04 1.89 1.65 2d8xA2 ILE 15 HG12 -0.95 -0.07 -0.19 -0.04 1.49 0.24 2d8xA2 ILE 15 HG13 -0.49 -0.15 0.04 -0.04 1.21 0.56 2d8xA2 ILE 15 HG23 0.02 -0.06 -0.13 -0.04 0.93 0.72 2d8xA2 ILE 15 HD13 -0.31 -0.04 -0.39 -0.04 0.88 0.10 2d8xA2 ILE 16 H 0.06 0.19 0.11 -0.55 8.25 8.06 2d8xA2 ILE 16 HA 0.01 0.18 0.89 -0.75 4.18 4.49 2d8xA2 ILE 16 HB 0.06 -0.01 0.15 -0.04 1.89 2.05 2d8xA2 ILE 16 HG12 0.24 0.07 -0.23 -0.04 1.49 1.54 2d8xA2 ILE 16 HG13 0.16 0.01 -0.50 -0.04 1.21 0.83 2d8xA2 ILE 16 HG23 0.07 0.01 -0.07 -0.04 0.93 0.89 2d8xA2 ILE 16 HD13 0.13 -0.00 -0.05 -0.04 0.88 0.91 2d8xA2 GLY 17 H -0.00 0.23 -0.06 -0.55 8.43 8.06 2d8xA2 GLY 17 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 2d8xA2 GLY 17 HA3 0.02 0.21 0.94 -0.51 4.01 4.67 2d8xA2 ARG 18 H 0.03 0.23 -0.17 -0.55 8.46 7.99 2d8xA2 ARG 18 HA 0.01 0.21 0.95 -0.75 4.34 4.75 2d8xA2 ARG 18 HB2 0.02 0.06 -0.03 -0.04 1.90 1.91 2d8xA2 ARG 18 HB3 0.04 -0.03 0.11 -0.04 1.80 1.88 2d8xA2 ARG 18 HG2 0.05 -0.09 -0.21 -0.04 1.67 1.38 2d8xA2 ARG 18 HG3 0.02 0.07 -0.21 -0.04 1.67 1.51 2d8xA2 ARG 18 HD2 0.03 0.03 -0.03 -0.04 3.22 3.20 2d8xA2 ARG 18 HD3 0.04 -0.05 -0.03 -0.04 3.22 3.14 2d8xA2 VAL 19 H -0.01 0.25 0.07 -0.55 8.24 8.00 2d8xA2 VAL 19 HA -0.04 0.20 0.93 -0.75 4.13 4.46 2d8xA2 VAL 19 HB -0.05 0.02 0.07 -0.04 2.12 2.12 2d8xA2 VAL 19 HG13 -0.06 -0.02 -0.26 -0.04 0.97 0.58 2d8xA2 VAL 19 HG23 -0.15 0.02 -0.21 -0.04 0.95 0.56 2d8xA2 ILE 20 H 0.01 0.64 0.21 -0.55 8.25 8.56 2d8xA2 ILE 20 HA -0.02 0.14 0.71 -0.75 4.18 4.26 2d8xA2 ILE 20 HB -0.01 -0.11 -0.10 -0.04 1.89 1.63 2d8xA2 ILE 20 HG12 0.06 0.04 -0.25 -0.04 1.49 1.29 2d8xA2 ILE 20 HG13 0.08 -0.04 -0.42 -0.04 1.21 0.80 2d8xA2 ILE 20 HG23 -0.14 0.04 -0.18 -0.04 0.93 0.61 2d8xA2 ILE 20 HD13 0.04 0.02 -0.20 -0.04 0.88 0.70 2d8xA2 LYS 21 H -0.03 0.23 0.17 -0.55 8.42 8.24 2d8xA2 LYS 21 HA 0.05 0.23 0.67 -0.75 4.32 4.52 2d8xA2 LYS 21 HB2 0.01 0.00 0.18 -0.04 1.87 2.02 2d8xA2 LYS 21 HB3 0.02 -0.02 -0.03 -0.04 1.79 1.72 2d8xA2 LYS 21 HG2 -0.00 -0.04 -0.17 -0.04 1.46 1.21 2d8xA2 LYS 21 HG3 0.00 0.02 -0.02 -0.04 1.46 1.43 2d8xA2 LYS 21 HD2 0.01 0.01 -0.10 -0.04 1.69 1.57 2d8xA2 LYS 21 HD3 0.02 0.02 -0.20 -0.04 1.68 1.49 2d8xA2 LYS 21 HE2 -0.03 -0.07 -0.20 -0.04 2.99 2.65 2d8xA2 LYS 21 HE3 -0.02 0.03 -0.10 -0.04 2.99 2.86 2d8xA2 ALA 22 H 0.04 0.94 0.42 -0.55 8.40 9.25 2d8xA2 ALA 22 HA -0.12 0.10 0.61 -0.75 4.34 4.19 2d8xA2 ALA 22 HB3 -1.97 0.03 -0.10 -0.04 1.41 -0.68 2d8xA2 MET 23 H -0.14 0.16 0.09 -0.55 8.47 8.02 2d8xA2 MET 23 HA 0.10 0.01 0.26 -0.75 4.52 4.14 2d8xA2 MET 23 HB2 0.15 0.11 -0.24 -0.04 2.15 2.13 2d8xA2 MET 23 HB3 0.09 0.06 0.10 -0.04 2.03 2.24 2d8xA2 MET 23 HG2 -0.03 -0.04 -0.05 -0.04 2.63 2.47 2d8xA2 MET 23 HG3 -0.35 -0.05 -0.17 -0.04 2.56 1.95 2d8xA2 MET 23 HE3 -0.10 0.03 -0.27 -0.04 2.10 1.71 2d8xA2 ASN 24 H 0.09 -0.11 -0.88 -0.55 8.53 7.09 2d8xA2 ASN 24 HA 0.06 -0.04 0.20 -0.75 4.76 4.23 2d8xA2 ASN 24 HB2 0.06 -0.10 -0.21 -0.04 2.88 2.58 2d8xA2 ASN 24 HB3 0.05 0.26 0.26 -0.04 2.79 3.32 2d8xA2 ASN 24 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.99 2d8xA2 ASN 24 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 2d8xA2 ASN 25 H 0.20 0.32 0.10 -0.55 8.53 8.61 2d8xA2 ASN 25 HA -0.02 0.06 0.46 -0.75 4.76 4.49 2d8xA2 ASN 25 HB2 0.32 0.00 -0.24 -0.04 2.88 2.92 2d8xA2 ASN 25 HB3 -0.45 -0.01 0.08 -0.04 2.79 2.36 2d8xA2 ASN 25 HD21 -0.02 -0.06 -0.14 -0.04 7.03 6.76 2d8xA2 ASN 25 HD22 -0.17 -0.05 0.01 -0.04 7.74 7.49 2d8xA2 SER 26 H -0.24 0.20 0.14 -0.55 8.46 8.01 2d8xA2 SER 26 HA 0.06 0.17 0.61 -0.75 4.49 4.58 2d8xA2 SER 26 HB2 -0.18 -0.02 -0.24 -0.04 3.95 3.46 2d8xA2 SER 26 HB3 -0.11 0.02 -0.08 -0.04 3.93 3.71 2d8xA2 TRP 27 H 0.13 0.38 0.23 -0.55 7.97 8.17 2d8xA2 TRP 27 HA -0.17 -0.07 0.75 -0.75 4.62 4.38 2d8xA2 TRP 27 HB2 -0.14 0.12 -0.01 -0.04 3.23 3.15 2d8xA2 TRP 27 HB3 0.04 -0.20 0.18 -0.04 3.23 3.20 2d8xA2 TRP 27 HD1 -0.27 0.31 -0.11 -0.04 7.22 7.11 2d8xA2 TRP 27 HE1 -0.19 0.31 -0.21 -0.04 10.20 10.08 2d8xA2 TRP 27 HE3 0.19 -0.13 0.01 -0.04 7.59 7.61 2d8xA2 TRP 27 HZ2 -0.05 0.13 -0.18 -0.04 7.44 7.30 2d8xA2 TRP 27 HZ3 0.18 0.07 -0.07 -0.04 7.13 7.27 2d8xA2 TRP 27 HH2 0.14 0.07 -0.09 -0.04 7.19 7.28 2d8xA2 HIS 28 H 0.24 0.02 0.23 -0.55 8.41 8.35 2d8xA2 HIS 28 HA 0.06 0.35 0.80 -0.75 4.63 5.08 2d8xA2 HIS 28 HB2 0.11 -0.12 0.21 -0.04 3.26 3.42 2d8xA2 HIS 28 HB3 0.06 0.04 0.15 -0.04 3.20 3.40 2d8xA2 HIS 28 HD2 -0.00 0.11 0.06 -0.04 6.97 7.09 2d8xA2 HIS 28 HE1 0.01 0.04 -0.21 -0.04 7.75 7.54 2d8xA2 PRO 29 HA 0.11 0.11 0.35 -0.51 4.44 4.49 2d8xA2 PRO 29 HB2 0.06 0.05 0.06 -0.04 2.28 2.41 2d8xA2 PRO 29 HB3 0.07 0.06 0.07 -0.04 2.02 2.17 2d8xA2 PRO 29 HG2 0.06 0.04 0.01 -0.04 2.03 2.10 2d8xA2 PRO 29 HG3 0.06 0.09 0.07 -0.04 2.03 2.22 2d8xA2 PRO 29 HD2 0.20 0.05 0.25 -0.04 3.68 4.15 2d8xA2 PRO 29 HD3 0.15 0.34 0.24 -0.04 3.65 4.34 2d8xA2 GLU 30 H 0.16 -0.21 -0.69 -0.55 8.60 7.31 2d8xA2 GLU 30 HA 0.05 0.24 0.82 -0.75 4.29 4.65 2d8xA2 GLU 30 HB2 0.03 0.07 0.01 -0.04 2.09 2.16 2d8xA2 GLU 30 HB3 0.03 0.03 -0.13 -0.04 1.99 1.88 2d8xA2 GLU 30 HG2 0.01 -0.06 -0.03 -0.04 2.34 2.22 2d8xA2 GLU 30 HG3 0.07 0.01 -0.21 -0.04 2.34 2.16 2d8xA2 CYS 31 H 0.21 -0.20 -0.10 -0.55 8.50 7.86 2d8xA2 CYS 31 HA 0.13 0.19 0.47 -0.75 4.58 4.62 2d8xA2 CYS 31 HB2 0.34 -0.22 0.26 -0.04 2.97 3.30 2d8xA2 CYS 31 HB3 0.32 0.03 0.05 -0.04 2.97 3.33 2d8xA2 PHE 32 H 0.31 0.25 -0.02 -0.55 8.34 8.33 2d8xA2 PHE 32 HA -0.15 0.06 0.35 -0.75 4.62 4.13 2d8xA2 PHE 32 HB2 -0.07 -0.06 0.02 -0.04 3.15 3.00 2d8xA2 PHE 32 HB3 -0.11 -0.02 -0.02 -0.04 3.06 2.86 2d8xA2 PHE 32 HD2 -0.68 0.00 -0.21 -0.04 7.28 6.36 2d8xA2 PHE 32 HE2 -0.66 0.03 -0.12 -0.04 7.38 6.59 2d8xA2 PHE 32 HZ -2.26 -0.11 -0.09 -0.04 7.32 4.82 2d8xA2 ARG 33 H -0.40 0.30 0.31 -0.55 8.46 8.11 2d8xA2 ARG 33 HA -0.33 0.12 0.53 -0.75 4.34 3.91 2d8xA2 ARG 33 HB2 -0.17 0.10 -0.07 -0.04 1.90 1.72 2d8xA2 ARG 33 HB3 -0.16 -0.26 -0.57 -0.04 1.80 0.78 2d8xA2 ARG 33 HG2 -0.07 -0.14 -0.53 -0.04 1.67 0.89 2d8xA2 ARG 33 HG3 -0.05 0.24 -0.46 -0.04 1.67 1.36 2d8xA2 ARG 33 HD2 -0.01 0.08 0.00 -0.04 3.22 3.25 2d8xA2 ARG 33 HD3 -0.05 -0.03 -0.04 -0.04 3.22 3.07 2d8xA2 CYS 34 H -0.25 0.05 0.05 -0.55 8.50 7.80 2d8xA2 CYS 34 HA -0.36 0.33 0.47 -0.75 4.58 4.27 2d8xA2 CYS 34 HB2 -0.14 0.24 0.21 -0.04 2.97 3.24 2d8xA2 CYS 34 HB3 -0.11 -0.28 0.21 -0.04 2.97 2.75 2d8xA2 ASP 35 H -0.08 0.09 0.32 -0.55 8.40 8.18 2d8xA2 ASP 35 HA -0.01 0.29 0.86 -0.75 4.63 5.01 2d8xA2 ASP 35 HB2 0.18 0.06 0.04 -0.04 2.71 2.94 2d8xA2 ASP 35 HB3 0.05 -0.05 -0.03 -0.04 2.70 2.63 2d8xA2 LEU 36 H -0.04 -0.27 0.10 -0.55 8.37 7.61 2d8xA2 LEU 36 HA -0.00 0.35 0.94 -0.75 4.35 4.88 2d8xA2 LEU 36 HB2 -0.01 -0.18 0.11 -0.04 1.64 1.52 2d8xA2 LEU 36 HB3 -0.00 0.10 0.02 -0.04 1.64 1.72 2d8xA2 LEU 36 HG 0.01 -0.03 -0.31 -0.04 1.64 1.27 2d8xA2 LEU 36 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 2d8xA2 LEU 36 HD23 0.01 0.04 -0.02 -0.04 0.89 0.88 2d8xA2 CYS 37 H -0.05 -0.29 0.12 -0.55 8.50 7.73 2d8xA2 CYS 37 HA -0.02 0.35 0.84 -0.75 4.58 4.99 2d8xA2 CYS 37 HB2 -0.02 0.11 0.08 -0.04 2.97 3.09 2d8xA2 CYS 37 HB3 -0.02 0.03 -0.08 -0.04 2.97 2.87 2d8xA2 GLN 38 H -0.07 -0.22 -0.22 -0.55 8.47 7.41 2d8xA2 GLN 38 HA -0.13 0.32 0.25 -0.75 4.36 4.05 2d8xA2 GLN 38 HB2 -0.04 0.16 -0.07 -0.04 2.15 2.17 2d8xA2 GLN 38 HB3 -0.05 0.02 0.12 -0.04 2.02 2.06 2d8xA2 GLN 38 HG2 -0.04 -0.15 -0.37 -0.04 2.40 1.80 2d8xA2 GLN 38 HG3 -0.02 0.03 -0.20 -0.04 2.39 2.16 2d8xA2 GLN 38 HE21 -0.03 -0.11 -0.06 -0.04 6.97 6.73 2d8xA2 GLN 38 HE22 0.00 -0.03 0.02 -0.04 7.69 7.65 2d8xA2 GLU 39 H -0.12 -0.12 -0.01 -0.55 8.60 7.80 2d8xA2 GLU 39 HA -0.06 0.28 0.86 -0.75 4.29 4.63 2d8xA2 GLU 39 HB2 -0.04 0.10 -0.06 -0.04 2.09 2.05 2d8xA2 GLU 39 HB3 -0.06 -0.16 0.06 -0.04 1.99 1.78 2d8xA2 GLU 39 HG2 -0.04 0.06 -0.26 -0.04 2.34 2.06 2d8xA2 GLU 39 HG3 -0.03 0.03 0.00 -0.04 2.34 2.30 2d8xA2 VAL 40 H -0.04 0.20 0.14 -0.55 8.24 7.99 2d8xA2 VAL 40 HA -0.06 0.22 0.29 -0.75 4.13 3.83 2d8xA2 VAL 40 HB 0.00 -0.07 0.21 -0.04 2.12 2.21 2d8xA2 VAL 40 HG13 0.04 -0.06 -0.04 -0.04 0.97 0.88 2d8xA2 VAL 40 HG23 -0.00 0.03 0.12 -0.04 0.95 1.06 2d8xA2 LEU 41 H -0.12 0.74 0.22 -0.55 8.37 8.67 2d8xA2 LEU 41 HA 0.03 0.12 0.70 -0.75 4.35 4.46 2d8xA2 LEU 41 HB2 -0.26 -0.03 -0.11 -0.04 1.64 1.20 2d8xA2 LEU 41 HB3 0.08 0.12 -0.36 -0.04 1.64 1.43 2d8xA2 LEU 41 HG -0.41 0.11 -0.16 -0.04 1.64 1.13 2d8xA2 LEU 41 HD13 -0.89 -0.01 -0.59 -0.04 0.93 -0.60 2d8xA2 LEU 41 HD23 -0.13 -0.07 -0.24 -0.04 0.89 0.41 2d8xA2 ALA 42 H 0.08 0.15 -0.46 -0.55 8.40 7.62 2d8xA2 ALA 42 HA 0.15 0.22 0.75 -0.75 4.34 4.70 2d8xA2 ALA 42 HB3 0.08 0.03 -0.00 -0.04 1.41 1.48 2d8xA2 ASP 43 H 0.06 0.05 0.10 -0.55 8.40 8.05 2d8xA2 ASP 43 HA 0.04 0.23 0.71 -0.75 4.63 4.86 2d8xA2 ASP 43 HB2 0.03 -0.02 0.09 -0.04 2.71 2.76 2d8xA2 ASP 43 HB3 0.03 0.02 0.04 -0.04 2.70 2.74 2d8xA2 ILE 44 H 0.04 0.01 0.06 -0.55 8.25 7.81 2d8xA2 ILE 44 HA 0.02 0.12 0.48 -0.75 4.18 4.05 2d8xA2 ILE 44 HB 0.01 -0.02 0.08 -0.04 1.89 1.92 2d8xA2 ILE 44 HG12 0.02 0.13 0.24 -0.04 1.49 1.84 2d8xA2 ILE 44 HG13 0.04 0.17 -0.04 -0.04 1.21 1.34 2d8xA2 ILE 44 HG23 0.01 0.01 0.05 -0.04 0.93 0.95 2d8xA2 ILE 44 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.71 2d8xA2 GLY 45 H 0.10 -0.15 -0.64 -0.55 8.43 7.19 2d8xA2 GLY 45 HA2 0.18 0.11 0.12 -0.51 4.01 3.92 2d8xA2 GLY 45 HA3 0.03 0.21 0.56 -0.51 4.01 4.30 2d8xA2 PHE 46 H 0.01 0.18 0.16 -0.55 8.34 8.13 2d8xA2 PHE 46 HA -0.04 0.24 0.95 -0.75 4.62 5.01 2d8xA2 PHE 46 HB2 -0.04 -0.10 0.03 -0.04 3.15 3.00 2d8xA2 PHE 46 HB3 0.09 0.06 -0.16 -0.04 3.06 3.00 2d8xA2 PHE 46 HD2 0.17 0.01 -0.08 -0.04 7.28 7.34 2d8xA2 PHE 46 HE2 -0.04 0.08 0.05 -0.04 7.38 7.44 2d8xA2 PHE 46 HZ -0.06 -0.03 0.11 -0.04 7.32 7.30 2d8xA2 VAL 47 H 0.09 0.52 0.23 -0.55 8.24 8.53 2d8xA2 VAL 47 HA -0.29 0.16 0.87 -0.75 4.13 4.11 2d8xA2 VAL 47 HB -0.34 -0.11 -0.06 -0.04 2.12 1.58 2d8xA2 VAL 47 HG13 -0.97 0.02 -0.14 -0.04 0.97 -0.15 2d8xA2 VAL 47 HG23 -0.10 -0.02 -0.44 -0.04 0.95 0.34 2d8xA2 LYS 48 H -0.13 0.17 0.06 -0.55 8.42 7.97 2d8xA2 LYS 48 HA 0.11 0.06 0.41 -0.75 4.32 4.15 2d8xA2 LYS 48 HB2 -0.00 0.02 0.17 -0.04 1.87 2.02 2d8xA2 LYS 48 HB3 0.03 0.01 -0.02 -0.04 1.79 1.78 2d8xA2 LYS 48 HG2 0.39 -0.07 0.01 -0.04 1.46 1.74 2d8xA2 LYS 48 HG3 0.14 0.04 0.00 -0.04 1.46 1.60 2d8xA2 LYS 48 HD2 0.09 0.00 -0.11 -0.04 1.69 1.64 2d8xA2 LYS 48 HD3 0.13 -0.03 -0.09 -0.04 1.68 1.65 2d8xA2 LYS 48 HE2 0.05 0.00 -0.07 -0.04 2.99 2.93 2d8xA2 LYS 48 HE3 0.05 0.00 -0.10 -0.04 2.99 2.90 2d8xA2 ASN 49 H 0.03 0.57 0.42 -0.55 8.53 9.01 2d8xA2 ASN 49 HA 0.04 0.12 0.81 -0.75 4.76 4.97 2d8xA2 ASN 49 HB2 -0.01 0.09 -0.20 -0.04 2.88 2.72 2d8xA2 ASN 49 HB3 0.10 -0.03 0.05 -0.04 2.79 2.87 2d8xA2 ASN 49 HD21 0.21 -0.06 -0.04 -0.04 7.03 7.10 2d8xA2 ASN 49 HD22 0.12 0.04 -0.02 -0.04 7.74 7.84 2d8xA2 ALA 50 H 0.05 0.21 0.13 -0.55 8.40 8.24 2d8xA2 ALA 50 HA 0.03 0.06 0.32 -0.75 4.34 3.99 2d8xA2 ALA 50 HB3 0.03 0.03 0.03 -0.04 1.41 1.47 2d8xA2 GLY 51 H 0.03 -0.03 -0.54 -0.55 8.43 7.34 2d8xA2 GLY 51 HA2 0.02 -0.04 0.20 -0.51 4.01 3.69 2d8xA2 GLY 51 HA3 0.02 0.10 0.41 -0.51 4.01 4.03 2d8xA2 ARG 52 H 0.03 0.30 -0.09 -0.55 8.46 8.15 2d8xA2 ARG 52 HA -0.07 0.14 0.78 -0.75 4.34 4.43 2d8xA2 ARG 52 HB2 0.04 0.05 -0.03 -0.04 1.90 1.92 2d8xA2 ARG 52 HB3 0.06 -0.08 -0.02 -0.04 1.80 1.72 2d8xA2 ARG 52 HG2 0.01 0.01 -0.04 -0.04 1.67 1.61 2d8xA2 ARG 52 HG3 0.02 0.16 -0.71 -0.04 1.67 1.09 2d8xA2 ARG 52 HD2 0.03 -0.06 -0.09 -0.04 3.22 3.06 2d8xA2 ARG 52 HD3 0.03 -0.04 -0.04 -0.04 3.22 3.12 2d8xA2 HIS 53 H -0.12 0.23 0.08 -0.55 8.41 8.06 2d8xA2 HIS 53 HA 0.05 0.04 0.59 -0.75 4.63 4.56 2d8xA2 HIS 53 HB2 -0.65 0.02 -0.08 -0.04 3.26 2.51 2d8xA2 HIS 53 HB3 -0.24 -0.02 -0.01 -0.04 3.20 2.88 2d8xA2 HIS 53 HD2 -0.15 -0.15 0.13 -0.04 6.97 6.76 2d8xA2 HIS 53 HE1 -0.16 -0.05 0.01 -0.04 7.75 7.51 2d8xA2 LEU 54 H 0.08 0.38 0.23 -0.55 8.37 8.51 2d8xA2 LEU 54 HA -0.06 -0.06 1.02 -0.75 4.35 4.51 2d8xA2 LEU 54 HB2 0.06 0.11 0.03 -0.04 1.64 1.81 2d8xA2 LEU 54 HB3 0.04 -0.17 0.17 -0.04 1.64 1.64 2d8xA2 LEU 54 HG 0.06 0.22 -0.18 -0.04 1.64 1.71 2d8xA2 LEU 54 HD13 0.12 0.03 -0.05 -0.04 0.93 0.98 2d8xA2 LEU 54 HD23 0.04 -0.02 -0.20 -0.04 0.89 0.67 2d8xA2 CYS 55 H -0.01 -0.01 0.23 -0.55 8.50 8.16 2d8xA2 CYS 55 HA 0.00 0.36 0.88 -0.75 4.58 5.07 2d8xA2 CYS 55 HB2 -0.01 0.15 0.07 -0.04 2.97 3.14 2d8xA2 CYS 55 HB3 -0.05 0.04 0.04 -0.04 2.97 2.96 2d8xA2 ARG 56 H 0.01 0.32 0.02 -0.55 8.46 8.26 2d8xA2 ARG 56 HA 0.07 0.05 0.20 -0.75 4.34 3.91 2d8xA2 ARG 56 HB2 0.01 0.03 0.09 -0.04 1.90 1.99 2d8xA2 ARG 56 HB3 0.02 0.03 -0.09 -0.04 1.80 1.72 2d8xA2 ARG 56 HG2 0.03 -0.02 -0.02 -0.04 1.67 1.62 2d8xA2 ARG 56 HG3 -0.00 0.06 -0.03 -0.04 1.67 1.66 2d8xA2 ARG 56 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 2d8xA2 ARG 56 HD3 -0.00 0.03 -0.02 -0.04 3.22 3.19 2d8xA2 PRO 57 HA 0.00 0.12 0.32 -0.51 4.44 4.37 2d8xA2 PRO 57 HB2 -0.00 -0.11 0.05 -0.04 2.28 2.18 2d8xA2 PRO 57 HB3 -0.00 0.10 0.04 -0.04 2.02 2.12 2d8xA2 PRO 57 HG2 -0.00 0.03 0.00 -0.04 2.03 2.01 2d8xA2 PRO 57 HG3 0.00 0.11 0.02 -0.04 2.03 2.13 2d8xA2 PRO 57 HD2 0.01 -0.14 -0.35 -0.04 3.68 3.15 2d8xA2 PRO 57 HD3 0.01 0.18 0.03 -0.04 3.65 3.84 2d8xA2 CYS 58 H 0.01 0.07 -0.09 -0.55 8.50 7.94 2d8xA2 CYS 58 HA 0.00 0.12 0.47 -0.75 4.58 4.42 2d8xA2 CYS 58 HB2 0.02 -0.16 0.26 -0.04 2.97 3.05 2d8xA2 CYS 58 HB3 0.02 0.08 0.04 -0.04 2.97 3.06 2d8xA2 HIS 59 H 0.11 0.28 0.01 -0.55 8.41 8.27 2d8xA2 HIS 59 HA -0.00 -0.01 0.28 -0.75 4.63 4.15 2d8xA2 HIS 59 HB2 0.00 -0.07 -0.07 -0.04 3.26 3.09 2d8xA2 HIS 59 HB3 -0.01 0.08 -0.20 -0.04 3.20 3.03 2d8xA2 HIS 59 HD2 -0.02 0.02 -0.19 -0.04 6.97 6.74 2d8xA2 HIS 59 HE1 0.00 0.00 -0.02 -0.04 7.75 7.68 2d8xA2 ASN 60 H 0.02 0.28 -1.04 -0.55 8.53 7.25 2d8xA2 ASN 60 HA -0.14 0.01 0.53 -0.75 4.76 4.40 2d8xA2 ASN 60 HB2 -0.00 0.24 0.18 -0.04 2.88 3.25 2d8xA2 ASN 60 HB3 -0.03 -0.07 -0.03 -0.04 2.79 2.62 2d8xA2 ASN 60 HD21 0.02 -0.02 -0.40 -0.04 7.03 6.58 2d8xA2 ASN 60 HD22 0.03 -0.09 -0.09 -0.04 7.74 7.54 2d8xA2 ARG 61 H -0.03 0.48 0.22 -0.55 8.46 8.59 2d8xA2 ARG 61 HA -0.03 0.02 0.44 -0.75 4.34 4.01 2d8xA2 ARG 61 HB2 -0.02 -0.05 0.12 -0.04 1.90 1.92 2d8xA2 ARG 61 HB3 -0.01 0.07 0.24 -0.04 1.80 2.06 2d8xA2 ARG 61 HG2 -0.01 0.09 0.07 -0.04 1.67 1.78 2d8xA2 ARG 61 HG3 -0.02 -0.00 -0.30 -0.04 1.67 1.31 2d8xA2 ARG 61 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 2d8xA2 ARG 61 HD3 -0.00 -0.10 -0.02 -0.04 3.22 3.06 2d8xA2 GLU 62 H -0.06 0.37 -0.36 -0.55 8.60 8.00 2d8xA2 GLU 62 HA -0.03 0.09 0.50 -0.75 4.29 4.09 2d8xA2 GLU 62 HB2 -0.07 -0.02 0.10 -0.04 2.09 2.05 2d8xA2 GLU 62 HB3 -0.02 0.01 -0.01 -0.04 1.99 1.93 2d8xA2 GLU 62 HG2 -0.01 0.11 -0.13 -0.04 2.34 2.26 2d8xA2 GLU 62 HG3 0.02 -0.07 -0.12 -0.04 2.34 2.12 2d8xA2 LYS 63 H -0.19 0.35 0.03 -0.55 8.42 8.05 2d8xA2 LYS 63 HA -0.09 0.01 0.30 -0.75 4.32 3.78 2d8xA2 LYS 63 HB2 -0.13 -0.07 0.02 -0.04 1.87 1.65 2d8xA2 LYS 63 HB3 -0.34 -0.02 0.14 -0.04 1.79 1.53 2d8xA2 LYS 63 HG2 -0.23 0.09 0.26 -0.04 1.46 1.53 2d8xA2 LYS 63 HG3 -0.13 -0.01 -0.17 -0.04 1.46 1.12 2d8xA2 LYS 63 HD2 -0.78 -0.01 -0.05 -0.04 1.69 0.81 2d8xA2 LYS 63 HD3 -0.20 -0.07 -0.08 -0.04 1.68 1.29 2d8xA2 LYS 63 HE2 -0.09 -0.02 -0.05 -0.04 2.99 2.79 2d8xA2 LYS 63 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.84 2d8xA2 ALA 64 H -0.09 0.32 -0.68 -0.55 8.40 7.40 2d8xA2 ALA 64 HA -0.04 -0.10 0.30 -0.75 4.34 3.73 2d8xA2 ALA 64 HB3 -0.03 0.00 0.05 -0.04 1.41 1.39 2d8xA2 SER 65 H -0.03 0.38 -0.17 -0.55 8.46 8.09 2d8xA2 SER 65 HA -0.02 0.07 0.92 -0.75 4.49 4.71 2d8xA2 SER 65 HB2 -0.02 0.06 0.13 -0.04 3.95 4.08 2d8xA2 SER 65 HB3 -0.01 -0.06 0.04 -0.04 3.93 3.85 2d8xA2 GLY 66 H -0.01 0.15 0.24 -0.55 8.43 8.26 2d8xA2 GLY 66 HA2 -0.01 0.01 0.32 -0.51 4.01 3.83 2d8xA2 GLY 66 HA3 -0.01 0.23 0.86 -0.51 4.01 4.58 2d8xA2 PRO 67 HA -0.01 0.09 0.40 -0.51 4.44 4.41 2d8xA2 PRO 67 HB2 -0.00 0.06 0.05 -0.04 2.28 2.35 2d8xA2 PRO 67 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 2d8xA2 PRO 67 HG2 -0.00 0.06 -0.02 -0.04 2.03 2.03 2d8xA2 PRO 67 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 2d8xA2 PRO 67 HD2 -0.01 0.17 0.22 -0.04 3.68 4.02 2d8xA2 PRO 67 HD3 -0.00 0.11 0.18 -0.04 3.65 3.89 2d8xA2 SER 68 H -0.01 0.06 -0.87 -0.55 8.46 7.09 2d8xA2 SER 68 HA -0.01 0.02 0.24 -0.75 4.49 3.98 2d8xA2 SER 68 HB2 -0.02 0.15 -0.06 -0.04 3.95 3.98 2d8xA2 SER 68 HB3 -0.02 -0.12 -0.05 -0.04 3.93 3.70 2d8xA2 SER 69 H -0.01 0.18 -0.24 -0.55 8.46 7.85 2d8xA2 SER 69 HA -0.01 -0.02 0.26 -0.75 4.49 3.97 2d8xA2 SER 69 HB2 -0.00 0.01 -0.10 -0.04 3.95 3.81 2d8xA2 SER 69 HB3 -0.00 0.26 0.13 -0.04 3.93 4.28 2d8xA2 GLY 70 H -0.01 0.06 -0.22 -0.55 8.43 7.71 2d8xA2 GLY 70 HA2 -0.01 0.27 0.71 -0.51 4.01 4.47 2d8xA2 GLY 70 HA3 -0.01 0.04 0.04 -0.51 4.01 3.57